Items in the ambiguous_atom_chem_shift category define how ambiguous assigned chemical shifts from the atom_chem_shift category should be grouped. ? Pointer to '_Atom_chem_shift.ID' ? An integer value that defines a set of chemical shifts that form a mutually ambiguous group. For ambiguity codes of 4 or 5, various combinations of assigned chemical shifts may form sets where the chemical shift assignments are not specifically known, but it is known that the chemical shifts belong to one atom in the set. ? Pointer to '_Assigned_chem_shift_list.ID' ? Pointer to '_Entry.ID' ? Items in the angle category define a unique identifier for each angle described by three linked atoms in the molecular assembly. ? Name for the angle defined as a community recognized standard. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to a saveframe of the category 'chem_comp' ? Pointer to a saveframe of the category 'chem_comp' ? Pointer to a saveframe of the category 'chem_comp' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to a saveframe of the category 'entity' ? Pointer to a saveframe of the category 'entity' ? Pointer to a saveframe of the category 'entity' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the angle that is valid across the full molecular assembly. ? category description not available ? Pointer to '_Atom.Assembly_atom_ID' ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 Order parameter value for the chi1 torsion angle in a protein. ? Order parameter value for the chi2 torsion angle in a protein. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Order parameter value for the phi torsion angle in a protein. ? Order parameter value for the psi torsion angle in a protein. ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Angular_order_parameter_list.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the reported angular order parameter value. ? Items in the angular_order_parameter_list category provide information about a list of reported angular order parameter values. ? The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? A set of angular order parameter data formatted as ASCII text. ? The data format used to represent the angular order parameter data as ASCII text in the text block that is the value to the '_Assigned_chem_shift.Text_data' tag. ? Pointer to '_Entry.ID' ? Unique identifier for the list of reported angular order parameters. ? Items in the assembly category describe the molecular assembly studied. ? A yes/no flag automatically filled in by BMRB software on the basis of information (tag _Mol_ambiguous_moiety_sites) provided in the saveframes used to described the molecules in the system. yes A yes/no flag automatically filled in by BMRB software on the basis of the information (tag _Molecule_ambiguous conformational_states) provided in the saveframes used to described the molecules in the system. yes Unique identifier for the molecular system in the BMRB library of molecular system definitions. ? Date the database was queried to derive links to the molecular assembly studied. GenBank is the database queried for these links. ? The last date when new links to the molecular assembly were found through the database query. ? Text description for the molecular system studied. ? The Enzyme Commission decimal code (number) assigned to the protein or molecular assembly, if available. 2.1.5.8.2 Total number of metal ions known to exist in the molecular system 1 Mass of the molecular system in Daltons. This value may be approximate. 17600 A yes/no flag that indicates when two molecular components in the system are in chemical exchange (I.e. a ligand that exists in both the free and bound state). yes Brief descriptive name for the molecular assembly studied. 'p53 tetramer' The molecular assembly contains covalent bonds such as cross-linking disulfide bonds; non-standard residue-residue bonds; ligand-residue bonds; or metal coordination bonds. yes An integer that represents the total number of molecular components that comprise the molecular system. 4 Total number of organic ligands known to exist in the full molecular system. 1 A Yes or No flag used to describe whether the system is paramagnetic. yes Category assigned to the information in the saveframe. ? A descriptive label for the molecular assembly studied. ? Description of the state of the thiol groups in the molecular system. all disulfide bound Pointer to '_Entry.ID' ? A code that uniquely identifies the molecular assembly described in the saveframe. ? category description not available ? Text providing additional information regarding the annotation provided for the assembly and/or its subsystems. ? Category assigned to the information in the saveframe. ? The framecode for the save frame where author defined annotations for the molecular assembly studied are provided. ? Code defining the source of the annotation provided. ? Pointer to '_Entry.ID' ? An integer value that uniquely defines the assembly annotation saveframe from other assembly annotation saveframes in the entry. ? Items in the assembly_bio_function category describe the biological functions carried out by a molecular assembly. ? Pointer to '_Assembly.ID' ? Very brief description of the biological function of the entity assembly. ? Pointer to '_Entry.ID' ? Items in the assembly_citation category provide a pointer to a citation where the molecular assembly is described. ? Pointer to a saveframe of the category citation. ? Pointer to '_Assembly.ID' ? Pointer to '_Citation.ID' ? Pointer to '_Entry.ID' ? Items in the assembly_common_name category define common names associated with the molecular assembly. ? Common names may have different types (full names$ abbreviations$ etc.) abbreviation Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Synonyms commonly used to name the molecular assembly. p53 Items in the assembly_db_link category capture information about databases and accession codes of entries related to the molecular assembly. ? Flag indicating if the database accession number was supplied by the author . yes Any text information relevant to the database entry. ? Experimental method used to generate the data in the database entry. X-ray Code given to the molecule by the database where the entry is located. ? Name of the molecular assembly in the database entry. ? Relationship between the database entry and this BMRB entry. Structure for the free repressor that is bound to DNA in this study. The resolution of the data in a structure entry. 1.3A Accession code for the entry in the database. 1brv Pointer to '_Assembly.ID' ? Abbreviation for the database PDB Pointer to '_Entry.ID' ? Items in the assembly_interaction category capture information about the types of interactions between components of the molecular assembly. ? Identifier for the first component of the assembly that is involved interaction. Pointer to '_Entity_assembly.ID' 1 Identifier for the second component of the assembly involved in the interaction. Pointer to '_Entity_assembly.ID' 2 covalent- noncovalent/coordination- confromational/configurational exchange- chemical exchange protein-protein Pointer to '_Assembly.ID' 1 Pointer to '_Entry.ID' ? Unique identifier for the interaction between two components of the assembly. 1 Items in the assembly_keyword category provide keywords describing the molecular system. ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? A word or very brief phrase that provide a concise description of the entity assembly. ? Items in the assembly_segment category define at levels from atom to chemical component subsets of the assembly. The subsets may be but are not limited to contiguous atoms or components of the assembly. As an example, the active site of a molecular assembly could be defined as a segment. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Assembly.ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to a saveframe of the category 'chem_comp' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to a saveframe of the category 'entity' ? Pointer to '_Entry.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Integer value that uniquely defines the segment of the molecular assembly described. This tag is not the primary key for this table. ? Items in the assembly_segment_description category provide a description of an assembly segment. ? Pointer to '_Assembly_segment.ID' ? Code that defines the type of assembly segment. ? Text providing additional information about the assembly segment. ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? category description not available ? Chemical Abstract Services name that applies to the assembly subsystem. ? Chemical Abstract Services registry number that applies to the assembly subsystem. ? Date that this table was updated with links to external databases. ? Date that the last query has been conducted to locate entries in external databases that are related to the assembly subsystem. ? Additional information relevant to the data in the current saveframe or to a specific data item is entered as a value to this tag. The information entered must supplement information already present. Whenever possible data should associated with specific data tags and not included in the value to a '_Details' tag. ? Identification number defined by the Enzyme Commission for the protein molecular system, or biological molecular system described in the saveframe. 3.1.3.5.3 The approximate mass of the system as defined by the authors and is intended to approximate the sum of the masses of all of the atoms in the system. No attempt is made to define the mass at a specific pH value, in terms of the protonation state of any pH titratable groups, or according to the incorporation of isotopes. 24000 Author supplied name for the assembly subsystem. ? Category assigned to the information in the saveframe. ? A descriptive label that uniquely identifies this molecular subsystem from all other subsystems of the molecular assembly studied. ? Pointer to '_Entry.ID' ? An integer value that uniquely defines the subsystem of the molecular assembly described. An assembly subsystem contains a subset of the components of the full molecular assembly, but does not consist of fragments of the molecular assembly components. ? Items in the assembly_systematic_name category capture systematic naming systems and the systematic name for the molecular assembly. ? Name for the molecular assembly that has been assigned by an organization or derived using rules defined by an organization recognized by the scientific community. ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? A recognized or common systematic method used to name molecules and molecular systems. CAS Items in the assembly_type category describe the kind of assembly studied. These are keywords that are specific to a description of the assembly in terms of the types and number of components that make up the assembly. ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Enumerated list of brief descriptive phrases that provide a loose way of classifying the system. A system may fit more than one item in the list and all appropriate values may be used for any specific system. protein monomer Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. ? The value assigned as the error for all 13C chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.1 The value assigned as the error for all 15N chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.2 The value assigned as the error for all 19F chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 The value assigned as the error for all 1H chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 The value assigned as the error for all 2H chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.01 The value assigned as the error for all 31P chemical shifts reported in the saveframe. The value reported for this tag will be inserted during annotation into the assigned chemical shift error column in the table of assigned chemical shifts. 0.1 Pointer to '_Chem_shift_reference.ID' ? Pointer to a saveframe of category chem_shift_reference. ? The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Text describing the reported assigned chemical shifts. ? Method used to derive the estimated error in the reported chemical shifts. ? Pointer to '_Sample_condition_list.ID' ? Pointer to a saveframe of category sample_conditions. ? Category assigned to the information in the saveframe. ? A descriptive label that uniquely identifies this list of reported assigned chemical shifts. ? A set of assigned chemical shift data in a format as ASCII text. ? The name of the data format used to represent the assigned chemical shifts as ASCII text in the '.Text_data' tag. ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of assigned chemical shifts from other saveframes of this category in an entry. ? Items in the assigned_peak_chem_shift category define the atom(s) assigned to individual peaks in the spectral peak list. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Assigned_chem_shift_list.ID' ? Pointer to '_Atom_chem_shift.ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Text describing the reported spectral peak assignment. ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Figure of merit ? Magnetization linkage ID ? Pointer to '_Resonance.ID' ? Set ID ? The quantitative chemical shift value assigned to the peak. ? Pointer to '_Entry.ID' ? Pointer to '_Peak.ID' ? Pointer to '_Spectral_dim.ID' ? Pointer to '_Spectral_peak_list.ID' ? Items in the atom category provide atom level nomenclature and mappings for polymer and non-polymer components in the molecular assembly. ? The value of attribute Atom_id in category Atom must uniquely identify a record in the atom list. ? Pointer to '_Atom_type.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to attribute Label_asym_id' in category Atom_site. ? This data item is a pointer to '_Chem_comp_atom.Atom_id in the chem_comp_atom category. ? Standard symbol used to define the atom element type. ? Pointer to '_Chem_comp.ID' ? The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. ? PDB insertion code. ? One-letter code used by the PDB for amino acids and nucleic acids. ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? PDB strand/chain id. ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? The code used to identify the atom specie(s) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underline with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. ? A value that uniquely identifies the atom from all other atoms in the molecular assembly. ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Items in the atom_chem_shift category describe the chemical shift values assigned to specific atoms in a molecular assembly. ? Ambiguity codes are used to define chemical shifts that have not been assigned to specific atoms in the molecule studied. Ambiguity in chemical shifts may exist at several different levels, stereospecific ambiguity, intra and inter residue ambiguities, etc. ? Pointer to '_Atom.Assembly_atom_ID' ? Figure of merit for the assignment of the atom to the reported chemical shift value. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Isotope number for the specified atom. ? The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Where multiple chemical shift values are assigned to the same atom, the estimated percent of the molecules with the assigned chemical shift. ? Pointer to '_Resonance.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Assigned chemical shift value ? Estimated or measured error in the assigned chemical shift value. ? Pointer to '_Assigned_chem_shift_list.ID' ? Pointer to '_Entry.ID' ? An integer value that is a unique identifier for the assigned chemical shift value value. ? Items in the atom_nomenclature category define alternative atom nomenclature for the atoms in a chemical compound. ? Alternate atom name defined by an organization or official body. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? The name of the systematic atom nomenclature. ? category description not available ? Pointer to '_Atom.Assembly_atom_ID' ? ? ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 ? ? An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes. ? The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_x'. ? The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes. ? The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_y'. ? The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes. ? The standard uncertainty (estimated standard deviation) of '_Atom_site.Cartn_z'. ? ? ? A value indicating the confidence in the assigned coordinate values for this atom. ? The value of '_Atom_site.Footnote_ID must match an ID specified by '_Atom_sites_footnote.ID'. ? Pointer to '_Struct_asym.ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? An integer value that uniquely defines the set of coordinates that represent one model for the molecular assembly. ? The Model_site_ID item is an integer value that for each model in the table has an initial value of 1 and increments in consecutive integer values for each set of atomic coordinates reported in the model. ? ? ? ? ? Atom identifier assigned by the PDB and extracted from the PDB entry. HB1 Chemical component identifier assigned by the PDB and extracted from the PDB entry. ASN Residue sequence number assigned by the PDB and extracted from the PDB entry. 1 The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). ? Pointer to '_Conformer_family_coord_set.ID' ? Pointer to '_Entry.ID' ? The value of '_Atom_site.ID' must uniquely identify a record in the atom_site list. ? category description not available ? The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the atom_site list. ? Pointer to '_Conformer_family_coord_set.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the reported footnote. ? Items in the atom_type category describe atoms from the periodic table. ? Atom atomic mass ? Atom atomic number 6 Electron configuration for the atom ? Atom isotope number 13 Atom oxidation number 0 Flag indicating if the atom is paramagnetic. no Standard IUPAC atom symbol C Number of unpaired electrons on the atom 0 van der Valls radii for the atom ? Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Integer value that uniquely defines the atom type. The primary key for this table. 1 category description not available ? A code that describes the kind of annotation provided. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Assembly.ID' ? Pointer to '_Assembly_subsystem.ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Assembly_annotation_list.ID' ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies the author provided annotation. ? Items in the bond category define a unique identifier for each bond in the molecular assembly. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' SG Pointer to '_Chem_comp_atom.Atom_ID' SG An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. SG An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. SG An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. CYS An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. CYS Enter the name given to the biopolymer or ligand as a component of the molecular system where the first atom in the bond is located. For complex systems that have many components, this might be something like 'alpha chain 1' or 'heme 3'. A pull down list of the names assigned to the molecular system components in the section above is provided. monomer 1 Enter the name given to the biopolymer or ligand as a component of the molecular system where the second atom in the bond is located. For complex systems that have many components, this might be something like 'alpha chain 1' or 'heme 3'. A pull down list of the names assigned to the molecular system components in the section above is provided. monomer 2 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. 13 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. 42 Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.Entity_assembly_name' ? Pointer to '_Entity_assembly.Entity_assembly_name' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? The order of the bond between two atoms (i.e.$ single$ double$ etc.) SING Pointer to '_Entity_poly_seq_scheme.Seq_ID' 36 Pointer to '_Entity_poly_seq_scheme.Seq_ID' 5 A descriptive phrase or word that characterized the bond. disulfide Pointer to '_Assembly.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the bond being defined. ? category description not available ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 The order of the defined bond. single A commonly used term that describes the chemical nature of the bond. disufide Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Text description providing additional information about the reported bond. ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Method.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Bond_annotation_list.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the reported bond annotation. ? Items in the bond_annotation_list category provide information about a list of reported bond annotations for the structure of a molecular assembly. ? Text information that provides additional information about a bond. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Pointer to '_Entry.ID' ? Unique identifier for the list of bond annotations. ? category description not available ? Pointer to '_Atom_site.Model_ID' ? Pointer to '_Bond_annotation.ID' ? Pointer to '_Bond_annotation_list.ID' ? Pointer to '_Conformer_family_coord_set.ID' 10 Pointer to '_Entry.ID' ? Items in the CA_CB_constraint category describe the assigned 13CA and 13CB chemical shift values used as constraints in calculating the structure of a molecular assembly. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? Standard symbol used to define the atom element type. ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 The value of the CA chemical shift. ? Estimated error in the CA chemical shift. ? The value of the CB chemical shift. ? Estimated error in the CB chemical shift. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_comp_index.ID' ? ? ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_NMR_spec_expt.ID' ? Pointer to '_CA_CB_constraint_list.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the reported CA/CB chemical shift constraint within the list of constraints contained in one save frame. ? Items in the CA_CB_constraint_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of reported CA_CB chemical shift constraints. ? Pointer to a saveframe of the category 'NMR_spectrometer_expt' ? Pointer to '_Method.ID' ? Pointer to a saveframe of the category 'method' ? Sample(s) used in deriving the data ? Pointer to '_CA_CB_constraint_list.ID' ? Pointer to '_Entry.ID' ? Pointer to '_NMR_spec_expt.ID' ? Pointer to '_Sample.ID' ? Physical state of the sample either anisotropic or isotropic. ? Items in the CA_CB_constraint_list category provide information about a list of reported 13CA-13CB chemical shift constraint values. ? File format for the CA and CB chemical shift restraints. XPLOR Name of the file that contains the J-three bond coupling constant constraints. ? Text description providing additional information about the reported CA and CB chemical shift constraints. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? The units assigned to the CA-CB chemical shift constraint values. ? Pointer to '_Entry.ID' ? Unique identifier for the list of reported CA/CB chemical shift constraints.. ? Items in the CA_CB_constraint_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. ? Pointer to '_Method.ID' ? Pointer to a saveframe of the category 'method' ? Pointer to a saveframe of the category 'software' ? Pointer to '_CA_CB_constraint_list.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Software.ID' ? Items in the characteristics category define specific physical characteristics for a chemical component and links to the source of the information. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Chemical group that is responsible for the observed characteristic of the chemical component. ? Pointer to '_Citation.ID' ? Pointer to a saveframe of the category citation. ? Name for the reported characteristic of the chemical component. UV absorption maximum Experimental source for the value reported for the chemical component. ? Value for the defined characteristic of the chemical component. ? Estimated error in the reported characteristic of the chemical component. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? A value that uniquely identifies each characteristic provided in the list. ? Items in the chem_comp category describe the chemical components that make up a molecular entity. ? A boolean flag that defines the aromatic status of the chemical component. no Twelve character code assigned to the chemical component by BMRB. ? Date the last time new information for the compound was found when a query was executed. ? Date when the last query was carried out to search for information on the chemical compound. ? Additional text information that is relevant to the data in the current saveframe or to a specific data item in the saveframe. This tag is often used to include information that cannot be associated with a specific tag in the saveframe, but is important. ? The empirical chemical formula for the chemical component. ? The formal electrical charge on the chemical compound. 2+ Formula mass in daltons of the chemical component. ? Type of image file format jpg; gif; tiff Enter the InCHi code that uniquely describes the chemical structure of the compound. ? A common name for the chemical component or monomer. NADP A boolean flag that defines the paramagnetic status of the chemical component. yes Three character code assigned to the chemical component by the PDB. ALA A flag defining the non-standard status of the chemical component. A value of Y indicates that the compound is a standard molecule. yes Category assigned to the information in the saveframe. ? A descriptive label that uniquely identifies this chemical component. NADP The BMRB code for the standard monomer from which the chemical component is derived. ? The name of the standard chemical component from which the chemical component was derived. ? The one letter code for the standard monomer from which the chemical component is derived. Y The PDB code for the standard monomer from which the chemical component is derived. ? The three letter code for the standard monomer from which the chemical component is derived. TYR File format for the attached stereochemical parameter file. ? Name of a file that contains the stereochemical parameters for the chemical component. ? File format for the attached structure file. ? Name of a structure file attached to the entry for a chemical component. ? The type of format for the file containing the topology information for the chemical compound. ? Name of the file containing the information about the topology of the chemical compound. ? Chemical components can be of two molecular types either a complete chemical compound or a fragment of a complete chemical compound. L-peptide linking Name of the company where the compound was purchased. ? The product code assigned to the compound by the vender where the compound was purchased. ? Pointer to '_Entry.ID' ? A code that uniquely identifies the chemical component from all other chemical components in the entry. ? Image file name sucrose.jpg Items in the chem_comp_angle category define the two bond angles in a chemical component. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Text providing additional information regarding the angle formed by the three atoms. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? The value of attribute id in category chem_comp_angle must uniquely identify a record in the Chem_comp_tor list. ? Items in the chem_comp_assembly category provide chemical component level nomenclature and mappings across both biopolymer and non-polymer components of the molecular assembly. ? A sequence number from a sequence numbering scheme employed because of a requirement of a software applications. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity.ID' ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? Pointer to '_Assembly.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entry.ID' ? Items in the chem_comp_atom category define the atoms in a chemical component, the name for each atom, and characteristics of each atom in the chemical component. ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. ? Chirality designation for the atom. R;S Text providing additional information about the atom. ? A code indicating the potential for the atom to be in an ionized state. ? Isotope number for the atom. ? The oxidation number for the atom. ? Name given to the atom by the PDB. ? The IUPAC symbol used for the atom (H; C; P; O; S). ? The number of unpaired electrons on the atom. ? The value of attribute atom_id in category chem_comp_atom must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? Items in the chem_comp_bond category define the chemical bonds in a chemical component. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? A text description of the bond. ? The name used by the PDB for the first atom in the bond. ? the name used by the PDB for the second atom in the bond. ? A common chemical bond descriptive name. ? The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? The value of attribute id in category chem_comp_bond must uniquely identify a record in the Chem_comp_bond list. ? Items in the chem_comp_citation category provide pointers to the citations category where information defining citations that describe a chemical component can be found. ? Pointer to a saveframe of the category citation. citation 1 Pointer to '_Citation.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? Items in the chem_comp_common_name category provide a list of common names for a chemical component. ? The type of name given to the compound (abbreviation$ etc.). ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? A synonym for the chemical component or monomer. ? Items in the chem_comp_db_link category provide the names of databases and accession numbers for entries in the databases that are related to a chemical component and information about the linked entry. ? A code indicating if the database link was provided by the author of the deposition (yes) or by another source (no). ? If appropriate, additional text information regarding the entry in the listed database can be entered in this field. A variety of physical parameters are available from this site$ including pKa values and UV absorption data for protoporphyrin IX. If appropriate, list the experimental technique (NMR, mass spectrometry, X-ray crystallography) that was used to collect the data in the entry at the database listed. NMR Code used by the database for the molecule. ? Name given by the database to the molecule. ? Describe the relationship between the entry in the listed database and this BMRB entry. This might include the physical properties of the compound or the position of the compound in a metabolic pathway, for example. Physical properties of the compound Enter the accession code for the chemical compound from the database listed. HEM Pointer to '_Chem_comp.ID' ? Enter the abbreviation or acronym for the database site for the entry for the chemical compound. PDB Pointer to '_Entry.ID' ? Items in the chem_comp_keyword category provide a list of keywords that describe a chemical component. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? A keyword or brief phrase describing the chemical compound. ? Items in the chem_comp_SMILES category define a SMILES string for a chemical component and the type of SMILES string that is provided. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? SMILES string for the chemical component. C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O The type of SMILES string provided is defined by this tag value. canonical; isomeric; unique Items in the chem_comp_systematic_name category provide a list of systematic names for a chemical component and define the systematic naming systems. ? A name for the chemical compound that has been defined by an official body or is derived from rules defined by an official organization recognized by the scientific community. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? An official method of nomenclature or defined set of nomenclature for chemical compounds recognized by the scientific community. IUPAC Items in the chem_comp_tor category define the torsion angles in a chemical component. ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? A text description of the torsion angle. ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entry.ID' ? The value of attribute id in category chem_comp_tor must uniquely identify a record in the Chem_comp_tor list. ? Items in the chem_shift_tensor category describe the chemical shift tensor values assigned to specific atoms in a molecular assembly. ? The value for the 1_2 element of the anti-symmetric component of the chemical shielding tensor. ? The value for the 1_3 element of the anti-symmetric component of the chemical shielding tensor. ? The value for the 2_3 element of the anti-symmetric component of the chemical shielding tensor. ? Pointer to '_Atom.Assembly_atom_ID' ? Pointer to '_Chem_comp_atom.Atom_ID' ? The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). ? An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data. HB1 An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data. DPN An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID. -3 Pointer to '_Chem_shifts_calc_type.ID' ? Pointer to '_Chem_comp.ID' ? Pointer to '_Entity_comp_index.ID' ? Pointer to '_Entity_assembly.ID' ? Pointer to '_Entity.ID' ? By the standard convention, the value of the 1_1 element of the isotropic component of the chemical shielding tensor. ? By the standard convention, the value of the 2_2 element of the isotropic component of the chemical shielding tensor. ? By the standard convention, the value of the 3_3 element of the isotropic component of the chemical shielding tensor. ? The value for the 1_1 element of the reduceable chemical shielding tensor. ? The value for the 1_2 element of the reduceable chemical shielding tensor. ? The value for the 1_3 element of the reduceable chemical shielding tensor. ? The value for the 2_1 element of the reduceable chemical shielding tensor. ? The value for the 2_2 element of the reduceable chemical shielding tensor. ? The value for the 2_3 element of the reduceable chemical shielding tensor. ? The value for the 3_1 element of the reduceable chemical shielding tensor. ? The value for the 3_2 element of the reduceable chemical shielding tensor. ? The value for the 3_3 element of the reduceable chemical shielding tensor. ? Pointer to '_Entity_poly_seq_scheme.Seq_ID' ? The value for the 1_1 element of the symmetric traceless component of the chemical shielding tensor. ? The value for the 1_2 element of the symmetric traceless component of the chemical shielding tensor. ? The value for the 1_3 element of the symmetric traceless component of the chemical shielding tensor. ? The value for the 2_2 element of the symmetric traceless component of the chemical shielding tensor. ? The value for the 2_3 element of the symmetric traceless component of the chemical shielding tensor. ? Pointer to '_Chem_shift_tensor_list.ID' ? Pointer to '_Entry.ID' ? Unique identifier for the chemical shift tensor. ? Items in the assigned_chem_shift_list category provide information about a list of reported assigned chemical shift values. ? Name of the file containing theoretical chemical shift data. ? Text providing additional information regarding the chemical shift tensor list and its derivation. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Pointer to '_Entry.ID' ? Unique identifier for the list of chemical shift tensors. ? Items in the chem_shift_anisotropy category provide information about a list of reported chemical shift anisotropy values. ? The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Text describing the reported chemical shift anisotropy data. ? Pointer to '_Sample_condition_list.ID' ? Pointer to a saveframe of the category 'sample_conditions' ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? NMR spectrometer operating frequency for protons. ? A set of chemical shift anisotropy data formatted as ASCII text. ? The data format used to represent the chemical shift anisotropy data as ASCII text in the text block that is the value to the '_Assigned_chem_shift.Text_data' tag. ? Provide the units used for the chemical shift anisotropy values reported. ppm Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of chemical shift anisotropy data from other saveframes of this category in an entry. ? Items in the chem_shift_experiment category provide pointers to the NMR experiments and samples used to collect the data for a set of reported assigned chemical shifts. ? ? ? ? ? Pointer to a saveframe of category sample. ? Pointer to '_Assigned_chem_shift_list.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Sample.ID' ? Physical state of the sample either anisotropic or isotropic. ? Items in the chem_shift_isotope_effect_list category provide information about a list of reported chemical shift values that measure the effects of isotopic substitutions in a molecular entity. ? The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Text providing additional information regarding the chemical shift isotope effect data and its derivation. ? ? ? ? ? Pointer to '_Sample_condition_list.ID' ? Pointer to a saveframe of the category 'sample_conditions' ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? A set of chemical shift isotope effect data formatted as ASCII text. ? The data format used to represent the chemical shift isotope effect data as ASCII text in the text block that is the value to the '_Assigned_chem_shift.Text_data' tag. ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of chemical shift isotope effect values from other saveframes of this category in an entry. ? Items in the chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts. ? Group of atoms within a molecule whose chemical shift was used as the standard chemical shift reference for the defined observed nuclei. 'methyl protons' Units for the chemical shift value assigned to the atoms of the chemical shift reference. ppm Value assigned to the chemical shift of the reference compound. 0 Units for the concentration value for the chemical shift reference compound. mM Concentration of the chemical shift reference compound in the external reference sample. 1 An uniform correction value that was applied because of an extenuating circumstance such as data collection at an unusual temperature. 0.1 Pointer to '_Citation.ID' ? Pointer to a saveframe of the category citation. ? The axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer. parallel; perpendicular External chemical shift references are defined as either located within the sample (e.g., as a capillary) or external to the sample and are inserted into the spectrometer before, after, or both before and after the sample containing the molecular system studied in the entry. internal The geometrical shape of the external reference sample. spherical; cylindrical; etc. The Chi value used in calculating the chemical shift referencing values for nuclei that are referenced indirectly. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998). ? Pointer to '_Citation.ID' ? Pointer to a saveframe of the category citation. ? The rank of the chemical shift reference. A primary reference is the one used in reporting the data. A secondary reference would be the compound in the sample or used as an external reference. ? If a correction value is applied to calculate the reported chemical shifts the source of the correction (pH; temperature; etc.). temperature The reference method may be either direct (against a value measured with a chemical compound) or indirect (calculated from chemical shift ratios). direct The chemical shift reference may be either internal (the compound is located in the sample) or external (the compound is in a container external to the sample). internal Solvent used for the external reference sample. CHCL3 The isotope number for the chemical element defined by the tag '_Atom_type' or any of its related tags. 1 The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc). H Pointer to '_Chem_shift_reference.ID' ? Pointer to '_Entry.ID' ? Common name or abbreviation used in the literature for the molecule used as a chemical shift reference. DSS Items in the chem_shift_reference category define a set of chemical shift referencing parameters. ? Please indicate yes or no$ if you are depositing 13C chemical shifts. ? Text providing additional information regarding the reported chemical shift referencing values or methods. ? Please indicate yes or no$ if you are depositing 15N chemical shifts. ? If you are depositing chemical shifts for a nuclei other than 1H, 13C, 15N, or 31P, select the 'yes' option otherwise select the 'no' option. ? Please indicate yes or no$ if you are depositing 31P chemical shifts. ? Please indicate yes or no$ if you are depositing 1H chemical shifts. ? Category assigned to the information in the saveframe. ? A descriptive label that uniquely identifies this list of chemical shift referencing parameters used in reporting assigned chemical shifts and other chemical shift data. ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of chemical shift reference values from other saveframes of this category in an entry. ? Items in the chem_shift_software category provide pointers to the software category and methods category. ? Pointer to '_Method.ID' ? Pointer to a saveframe of category method. ? Pointer to a saveframe of category software. ? Pointer to '_Assigned_chem_shift_list.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Software.ID' ? Items in the chem_shifts_calc_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. ? Pointer to '_Method.ID' ? Pointer to a saveframe of the category 'method' ? Pointer to a saveframe of the category 'software' ? Pointer to '_Chem_shifts_calc_type.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Software.ID' ? Items in the chem_shifts_calc_type category provide information about type of calculation used to derive a set of theoretical chemical shift values. ? The level of theory applied in calculating theoretical chemical shifts or chemical shift tensors (not shielding tensors). empirical; ab initio; semi-empirical The nucleus for which the chemical shifts were calaculated. 13C Pointer to '_Chem_shift_reference.ID' ? Pointer to a saveframe of the category 'chemical_shift_reference.' This is the saveframe where the chemical shift referencing standards are described. ? A text description of the type of calculation used to generate the theoretical chemical shifts. ? Pointer to '_Sample_condition_list.ID' ? Enter the name (label) given to a set of sample conditions enter above in the 'sample conditions' section of the deposition. sample_conditions_1 The quantum mechanical basis set used to calculate the theoretical chemical shifts or chemical shift tensors (not shielding tensors). 6-311++G(2D$2P) The method used to calculate the chemical shifts or chemical shift tensors (not shielding tensors). GIAO; IGLO; CSGT The quantum mechanical level of theory used to calculate the chemical shifts or chemical shift tensors (not shielding tensors). B3LYP; MP2 Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Pointer to '_Entry.ID' ? Unique identifier for the type of theoretical chemical shift calculation that was carried out. ? Items in the citation category capture information common to all citations. ? Title of the chapter from the book Calmodulin ISBN code assigned to the book. ? Publisher of the book Wiley & Sons City where the book publisher is located New York Series designation for the book 12 The name of the book where the citation is located. NMR Studies of Calcium Binding Proteins Volume designation for the book. 2 Code from the Chemical Abstract Services assigned to this citation. ? Keyword defining the citation as the key citation for the entry or a citation used as a referenece in the entry. entry citation Code assigned to the conference abstract 125 Country where conference was located USA Date conference ended 1998-02-15 Site of the conference$ city$ resort$ etc. Keystone Date conference began 1998-02-09 State$ province$ etc. where conference took place Colorado Title of the conference Frontiers in NMR VI Additional information relevant to the data in the current saveframe or to a specific data item is entered as a value to this tag. The information entered must supplement information already present. Whenever possible data should associated with specific data tags and not included in the value to a '_Details' tag. The first and second authors contributed equally to this publication. Full publication citation including authors title journal page numbers year or equivalent information for the type of publication given. ? Standard abbreviation for journals used by the Chemical Abstract Services. Depositors are required to provide a value for this field. If the data in the deposition are related to a JBNMR paper, the value must be 'J. Biol. NMR' to alert the BMRB annotators so that the deposition is properly processed. If the depositor truly does not know the journal a value of 'not known' is acceptable. J. Biomol. NMR ASTM identification code for the journal ? CSD identification code for the journal ? ISSN identification code for the journal ? Issue designation used by the journal. 4 Full name used by the journal. Journal of Biomolecular NMR Volume designation used by the journal. 23 MEDLINE uniform identification code assigned to the publication described in the saveframe. ? First page of the published article 123 Last page of the published article 145 The identification code assigned to the publication by PubMed. If this code is available no other information regarding the publication needs to be entered in the deposition. 12815265 Category assigned to the information in the saveframe. ? A label that uniquely identifies the citation from other citations in the entry. citation 1 Status for the current publication (in preparation submitted in press published) submitted Academic or research institution that granted the degree awarded for the thesis cited in the saveframe. Purdue University City where the institution awarding the degree is located. West Lafayette Country where the institution awarding the degree is located. USA Title for the publication. '1H and 15N Assigned Chemical Shifts for RNase A' Descriptive word that defines the kind of publication reported (journal; book; thesis; etc.) journal A World Wide Web universal locator that identifies the location of the cited material on the WWW. ? Calendar year when the article was published. 2003 Pointer to '_Entry.ID' citation A value that uniquely identifies the citation from all other citations provided in the entry. ? Items in the citation_author category define the authors and the order of the names for a citation. ? The family name of the author. Doe A common family title (not a professional title). Jr. Initial of the author's first name. J. The name given the author at birth or currently used by the author for publication purposes. Can be an initial if the author uses a second name as a full name when publishing. John The initials for the author's middle names. A name can be used here, if the author uses a middle name for publications. L.R. Pointer to '_Citation.ID' ? Pointer to '_Entry.ID' ? Integer value defining the position of the author's name in the list of authors. 1 Items in the citation_editor category define the editors and the order of the names for a citaiton. ? The family name of the editor. Doe A common family title (not a professional title). II The editor's initial for their first name. T. The name given the editor at birth or currently used by the editor for publication purposes. Can be an initial if the editor uses a second name as a full name when publishing. John The initials for the editor's middle names. A name can be used here, if the editor uses a middle name for publications. G. Pointer to '_Citation.ID' ? Pointer to '_Entry.ID' ? Integer value defining the position of the editor's name in the list of editors. 1 Items in the citation_keyword category capture keywords that describe the contents of a citation. ? Pointer to '_Citation.ID' ? Pointer to '_Entry.ID' ? A single word or very brief phrase that characterizes the citation. NMR Items in the computer category describe a computer. ? Text information describing the computer. ? Code assigned to the computer by the manufacturer that uniquely identifies that computer from all others. ? Name of the company or other entity that built the Computer. Dell The name or acronym used to describe the model of the computer. Latitude The operating system used on the computer. Linux Version number or code for the computer operating system used. RedHat 7.2 Category assigned to the information in the saveframe. ? A label that uniquely identifies the computer from other computers listed in the entry. ? Pointer to '_Entry.ID' ? A value that uniquely identifies the computer from other computers listed in the entry. ? Items in the computer_citation category provide pointers to the citation category. ? Pointer to a saveframe of the category citation. ? Pointer to '_Citation.ID' ? Pointer to '_Computer.ID' ? Pointer to '_Entry.ID' ? category description not available ? Pointer to a saveframe that contains structural constraint values. ? Pointer to '_Conformer_family_coord_set.ID' ? Saveframe category for the type of constraints used to calculate the structure. ? Pointer to the ID for the saveframe of the category defined by the tag '_Conf_family_coord_set_constr_list.Constraint_list_category'. ? Pointer to '_Entry.ID' ? Items in the conf_stats_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. ? Pointer to '_Method.ID' ? Pointer to a saveframe of the category 'method' ? Pointer to a saveframe of the category 'software' X-PLOR Pointer to '_Conformer_stat_list.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Software.ID' ? category description not available ? ? ? Additional information describing interesting features of the conformer ensemble and its derivation can be entered in this field. ? ? ? Accession code for the PDB entry from which the conformer family atomic coordinate set was extracted. ? Pointer to '_Sample_condition_list.ID' ? Enter the label assigned to a set of sample conditions in the section above. A pull down list of possible sample conditions labels should be available for selection. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of conformer family atomic coordinate set from other saveframes of this category in an entry. ? Items in the conformer_family_coord_set_expt category provide pointers to the NMR experiments and samples used to collect the data for a set of molecular conformers. ? Pointer to a saveframe of the category 'NMR_spectrometer_expt' 2D 1H-15N HSQC Pointer to a saveframe of the category 'sample' sample_1 Pointer to '_Conformer_family_coord_set.ID' ? Pointer to '_Entry.ID' ? Pointer to '_NMR_spec_expt.ID' ? Pointer to '_Sample.ID' ? Physical state of the sample either anisotropic or isotropic. isotropic category description not available ? Additional comments about the NMR refinement methods can be placed here. ? Pointer to '_Conformer_family_coord_set.ID' ? Pointer to '_Entry.ID' ? The method used to determine the structure. simulated annealing Items in the conformer_family_software category provide pointers to the software category and methods category where descriptions of software applications and methods can be found. ? Pointer to '_Method.ID' ? Pointer to a saveframe of the category 'method' ? Pointer to a saveframe of the category 'software' ? Pointer to '_Conformer_family_coord_set.ID' ? Pointer to '_Entry.ID' ? Pointer to '_Software.ID' ? Items in the conformer_stat_list category provide information about a list of reported statistics derived from a set of conformers calculated for a molecular assembly. ? Pointer to '_Conformer_family_coord_set.ID' ? Pointer to a saveframe of the category conformer_family_coord_set. Rnase structure ensemble Enter the total number of conformers that were calculated. 200 Give the criteria used to select the conformers that have been deposited from the total number of calculated conformers. lowest energy Provide the number of conformers deposited. 20 The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Text providing additional information regarding the conformer statistics. ? ? ? Enter the criteria used to select the conformer defined as representative of the conformer family. lowest energy From the deposited family of conformers, enter the number or position of the conformer in the family that is representative for the family. 1 Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Text providing additional information regarding the reported statistical parameters for the conformer family and representative conformer. ? A set of conformer statistics data formatted as ASCII text. ? The data format used to represent the conformer statistical data as ASCII text in the text block that is the value to the '_Assigned_chem_shift.Text_data' tag. ? Pointer to '_Entry.ID' ? An integer value that uniquely identifies this saveframe of conformer statistics from other saveframes of this category in an entry. ? category description not available ? Average root mean squared deviation for all heavy atom coordinates for the ensemble of conformers. ? Estimated error in the average rmsd for all heavy atom coordinates for the ensemble of conformers. ? Standard deviation for all heavy atom coordinates for the ensemble of conformers. ? Estimated error in the standard deviation for all heavy atom coordinates for the ensemble of conformers. ? List the heavy atoms excluded in calculating the heavy atom coordinate statistics over 'all' heavy atoms. ? Residues included in the calculation of all heavy atom statistics. ? Angle energy value calculated for the ensemble of conformers. 62 Estimated error in the angle energy value calculated for the ensemble of conformers. 1 Root mean squared deviation of bond angles from idealized values. 0.3555 Estimated error in the rmsd value for bond angles from idealized values. 0.0098 Method used to calculate the average root mean squared deviation for the atomic coordinates for the ensemble of conformers. ? Average root mean squared deviation for the backbone heavy atom coordinates for the ensemble of conformers. ? Estimated error in the average rmsd for the backbone heavy atom coordinates for the ensemble of conformers. ? Standard deviation for the backbone heavy atom coordinates for the ensemble of conformers. ? Estimated error in the standard deviation for the backbone heavy atom coordinates for the ensemble of conformers. ? List the heavy atoms excluded in calculating the backbone heavy atom coordinate statistics. carbonyl oxygen Residues included in the calculation of the backbone heavy atom statistics. Example 1: 10-146<BR>Example 2: 5-45; 52-137 Bond energy value calculated for the ensemble of conformers. 6.1 Estimated error in the bond energy value calculated for the ensemble of conformers. 0.2 Root mean squared deviation of bond lengths from idealized values. 0.0019 Estimated error in the rmsd value for bond lengths from idealized values. 0.0011 Impropers energy value calculated for the ensemble of conformers. 9.7 Estimated error in the impropers energy value calculated for the ensemble of conformers. 0.4 Root mean squared deviation of improper angles from idealized values. 0.2563 Estimated error in the rmsd value for improper angles from idealized values. 0.0146 Leonard-Jones energy value calculated for the ensemble of conformers. ? Estimated error in the Leonard-Jones energy value calculated for the ensemble of conformers. ? Non-crystallographic symmetry energy value calculated for the ensemble of conformers. ? Estimated error in the non-crystallographic symmetry energy value calculated for the ensemble of conformers. ? Root mean squared deviation of peptide planarity from idealized values. ? Estimated error in the rmsd value for peptide planarity from idealized values. ? Percent of residues in the allowed region of the Ramachandran plot as defined for proteins. 24 Percent of residues in the disallowed region of the Ramachandran plot as defined for proteins. 1 Percent of residues in the generously allowed region of the Ramachandran plot as defined for proteins. 4 Percent of residues in the most favored region of the Ramachandran plot as defined for proteins. 71 Average root mean squared deviation for the sidechain heavy atom coordinates for the ensemble of conformers. ? Estimated error in the average rmsd for the sidechain heavy atom coordinates for the ensemble of conformers. ? Standard deviation for the sidechain heavy atom coordinates for the ensemble of conformers. ? Estimated error in the standard deviation for the sidechain heavy atom coordinates for the ensemble of conformers. ? List the heavy atoms excluded in calculating the sidechain heavy atom coordinate statistics. ? Residues included in the calculation of the sidechain heavy atom statistics. ? Depositors are strongly encouraged to enter a few statistical parameters that described the deposited ensemble of conformers. If this information cannot be entered at the time of deposition, check the box provided. After checking the box and clicking on the 'save' button, the statistical fields will no longer be marked mandatory and you will be able to complete and submit your deposition without providing this information. yes/no Torsion angle energy value calculated for the ensemble of conformers. ? Estimated error in the torsion angle energy value calculated for the ensemble of conformers. ? Total energy value calculated for the ensemble of conformers. ? Estimated error in the total energy value calculated for the ensemble of conformers. ? Van der Waals energy value calculated for the ensemble of conformers. -193 Estimated error in the Van der Waals energy value calculated for the ensemble of conformers. 8 Pointer to '_Conformer_stat_list.ID' ? Pointer to '_Entry.ID' ? category description not available ? Angle energy value calculated for the representative conformer. ? Estimated error in the angle energy value calculated for the representative conformer. ? Root mean squared deviation of bond angles from idealized values. ? Estimated error in the rmsd value for bond angles from idealized values. ? Bond energy value calculated for the representative conformer. ? Estimated error in the bond energy value calculated for the representative conformer. ? Root mean squared deviation of bond lengths from idealized values. ? Estimated error in the rmsd value for bond lengths from idealized values. ? Impropers energy value calculated for the representative conformer. ? Estimated error in the impropers energy value calculated for the representative conformer. ? Root mean squared deviation of improper angles from idealized values. ? Estimated error in the rmsd value for improper angles from idealized values. ? Leonard-Jones energy value calculated for the representative conformer. ? Estimated error in the Leonard-Jones energy value calculated for the representative conformer. ? Non-crystallographic symmetry energy value calculated for the representative conformer. ? Estimated error in the non-crystallographic symmetry energy value calculated for the representative conformer. ? NOE energy value calculated for the representative conformer. ? Estimated error in the NOE energy value calculated for the representative conformer. ? Root mean squared deviation of peptide planarity from idealized values. ? Estimated error in the rmsd value for peptide planarity from idealized values. ? Percent of residues in the allowed region of the Ramachandran plot as defined for proteins. 24 Percent of residues in the disallowed region of the Ramachandran plot as defined for proteins. 1 Percent of residues in the generously allowed region of the Ramachandran plot as defined for proteins. 6 Percent of residues in the most favored region of the Ramachandran plot as defined for proteins. 71 Depositors are strongly encouraged to enter a few statistical parameters regarding the deposited representative conformer. If these data are not available, please check the box provided. After checking the box and clicking on the 'save' button, the statistical fields will no longer be marked as mandatovy and you will be able to complete and submit your deposition. yes/no A value that provides an estimate of the quality of the reported representative structure. ? The functional form of the structure figure of merit value. ? Torsion angle energy value calculated for the representative conformer. ? Estimated error in the torsion angle energy value calculated for the representative conformer. ? Total energy value calculated for the representative conformer. ? Estimated error in the total energy value calculated for the representative conformer. ? Van der Waals energy value calculated for the representative conformer. ? Estimated error in the Van der Waals energy value calculated for the representative conformer. ? Pointer to '_Conformer_stat_list.ID' ? Pointer to '_Entry.ID' ? category description not available ? Number of constraints of this type and subtype in the file. 2045 Another level of description of the type of constraints in the file (simple, ambiguous, etc.) yes Pointer to '_Software.ID' ? A pointer to a saveframe of category software. X-PLOR NIH Name of the uploaded file that contains the constraint data. ? Pointer to '_Constraint_stat_list.ID' ? Specific type of constraint. NOE The general type of constraint (distance$ torsion angle$ RDC$ etc.) distance Pointer to '_Entry.ID' ? Items in the constraint_stat_list category provide information about a list of reported constraint statistics derived from the constraints used to calculate the structure of a molecular assembly. ? Total number of angle constraints assumed to be present. 34 Total number of distance constraints assumed to be present. These may have been taken from an X-ray structure. 8 Total number constraint values defining H-bonds ? Total number of constraint values defining disulfide bonds ? Average number of constraint violations per residue in the biopolymer. ? Average number of constraints per residue in the biopolymer. 17 The name of the file submitted with this depostion that contains the quantitative data for this saveframe. ? Total number of constraints derived from 1H chemical shift data. ? Total number of constraints derived from CA and CB chemical shift data. ? Total number of constraints derived from coupling constant data. ? Total number of constraints derived from paramagnetic relaxation data. 32 Total number of constraints derived from photo cidnp data. ? Text providing additional information regarding the reported constraint statistics. ? Please enter the total number of dihedral and torsion angle constraints used to calculate the reported conformers. This would include constraints for all components in the molecular system (proteins, nucleic acids, and ligands). 255 Method used to calculate the distance constraint violations. ? Number of H-bonds constrained by experimental data ? Total number of nucleic acid alpha angle contstraints ? Total number of ambiguous nucleic acid dihedral angle constraints ? Total number of nucleic acid beta angle constraints ? Total number of nucleic acid chi angle constraints ? Total number of nucleic acid delta angle constraints ? Enter the total number of dihedral and torsion angle constraints related to the nucleic acid components of the molecular system studied. 139 Total number of nucleic acid epsilon angle constraints ? Total number of nucleic acid gamma angle constraints ? Total number of constraints for other nucleic acid angles ? Total number of other kinds of nucleic acid constraints ? Total number of nucleic acid sugar pucker constraints ? Total number of ambiguous intermolecular NOE constraints. ? Total number of ambiguous intramolecular NOE constraints. ? Mothod used to correct for motional averaging in evaluating interproton distances from NOE data. r-3 Enter the total number of NOE constraints that represent interactions between nuclei on different molecular components in the molecular assembly studied. 37 Method used to evaluate interproton distances from NOE data. ? Enter the total count of NOE values that represent interactions between atoms within a single residue (amino acid, nucleic acid, or other residue). 409 Total number of unique intraresidue (i-j=0) NOE constraints. ? Enter the total count of 'long-range' NOE values representing interactions between residues distance in the biopolymer sequence (|i-j| > 4) and other NOEs not included in the other counts. 418 Total number of unique long range (|i-j|>4) NOE constraints. ? Provide the total count of the NOE values that represent interactions between residues defined as 'medium-range' or relatively close in the sequence of the biopolymer chain (|i-j| < 5). For proteins, these NOEs are often used to define secondary structure. 217 Total number of unique medium range (2<|i-j|<5) NOE constraints. ? Provide a total count of NOE values that do not fit in any of the catagories for specific types of NOE constraints (not the total NOE count) listed above. These might be NOE values from interactions between nuclei within a ligand. 28 A yes/no flag that defines whether pseudoatom corrections have been applied in calculating the NOE restraint statistics. yes/no Enter the total count of NOE values that represent interactions between sequential residues in the biopolymer chain (|i-j| = 1). 379 Total number of unique sequential (|i-j|=1) NOE constraints. ? Provide the total count of all NOE values used to calculate the conformers. 1423 Total number of unambiguous intermolecular NOE constraints. ? Total number of unambiguous intramolecular NOE constraints. ? Total number of unique NOE constraints. ? Total number of ambiguous dihedral angle constraints ? Total number of protein chi1 angle constraints 18 Enter the total number of dihedral and torsion angle constraints related to the protein components of the molecular system studied. 236 Total number of protein constraints for other torsion or dihedral angles ? Total number of other protein constraints ? Total number of protein phi angle constraints 58 Total number of protein psi angle constraints 58 Total number of ambiguous intermolecular residual dipolar coupling constraints. ? Total number of ambiguous intramolecular residual dipolar coupling constraints. ? One bond coupling between alpha carbon and carbonyl carbon 30 One bond coupling between alpha carbon and alpha proton 30 One bond coupling between alpha carbon and amide nitrogen 28 Total number of C to C RDC constraints ? One bond interesidue coupling between amide nitrogen and carbonyl carbon of previous residue 25 Total number of H to H RDC constraints ? Two bond interresidue coupling between amide proton and carbonyl carbon of previous residue 25 Four bond interresidue coupling between amide proton and alpha proton of previous residue 25 Three bond intraresidue coupling between amide proton and alpha proton 27 Total number of intermolecular RDC constraints 21 Total number of intraresidue (i-j=0) residual dipolar coupling constraints. ? Total number of long range (|i-j|>4) and other residual dipolar coupling constraints. ? Total number of medium range (|i-j|<5) residual dipolar coupling constraints. ? One bond coupling between amide nitrogen and amide proton 30 Total number of other residual dipolar coupling constraints. ? Total number of sequential (|i-j|=1) residual dipolar coupling constraints. ? Total number of all RDC constraints 220 Total number of unambiguous intermolecular residual dipolar coupling constraints. ? Total number of unambiguous intramolecular residual dipolar coupling constraints. ? Total number of ambiguous intermolecular ROE constraints. ? Total number of ambiguous intramolecular ROE constraints. ? Mothod used to correct for motional averaging in evaluating interproton distances from ROE data. r-3 Method used to evaluate interproton distances from ROE data. ? Enter the total count of NOE values that represent interactions between atoms within a single residue (amino acid, nucleic acid, or other residue). ? Enter the total count of 'long-range' NOE values representing interactions between residues distance in the biopolymer sequence (|i-j| > 4) and other NOEs not included in the other counts. ? Provide the total count of the NOE values that represent interactions between residues defined as 'medium-range' or relatively close in the sequence of the biopolymer chain (|i-j| < 5). For proteins, these NOEs are often used to define secondary structure. ? Total number of other kinds of ROE constraints. ? A yes/no flag that defines whether pseudoatom corrections have been applied in calculating the ROE restraint statistics. yes/no Enter the total count of NOE values that represent interactions between sequential residues in the biopolymer chain (|i-j| = 1). ? Provide the total count of all NOE values used to calculate the conformers. ? Total number of unambiguous intermolecular ROE constraints. ? Total number of unambiguous intramolecular ROE constraints. ? Category definition for the information content of the saveframe ? A label for the saveframe that describes in very brief terms the information contained in the saveframe. ? Number of disulfide bonds constrained by experimental values ? Depositors are strongly encouraged to enter a few statistical parameters describing the constraints used to calculate the deposited conformers. If these data are not available, please check the box provided. After checking the box and clicking on the 'save' button, the fields for entering constraint statistics will not be marked as mandatory and you will be able to complete your depositions without providing this information. yes/no A set of constraint statistics data formatted as ASCII text. ? The data format used to represent the constraint statistical data as ASCII text in the text block that is the value to the '_Assigned_chem_shift.Text_data' tag. ? Pointer to '_Entry.ID' ? Unique identifier for the reported list of contraint statistics. ? category description not available ? Root mean squared deviation calculated over all distance constraint violations. ? Estimated error in the rmsd calculated over all distance contstraint violations. ? Root mean squared deviation calculated over the ambiguous intermolecular distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the ambiguous intermolecular distance constraint violations for the ensemble of conformers. ? Root mean squared deviation calculated over the ambiguous intramolecular distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the ambiguous intramolecular distance constraint violations for the ensemble of conformers. ? Depositors are strongly encouraged to provide a few statistics related to the constraints used to calculate the ensemble of conformers and the conformer ensemble. If the statistics are not available, the box provided can be checked and the constraint statistics page saved. This will remove the mandatory requirement to enter the statistical data. yes/no Root mean squared deviation value for the dihedral angle constraint violations calculated over the ensemble of conformers. ? Estimated error in the dihedral angle constraint violations calculated over the ensemble of conformers. ? Method used to calculate the dihedral angle constraint violation statistics. ? Average dihedral angle constraint violation calculated over the ensemble of conformers. ? Value for the maximum dihedral angle constratint violation for the ensemble of conformers. 10 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? Value for the average distance constraint violation. 0.02 Value for the maximum distance constraint violation in angstroms. 0.7 Root mean squared deviation calculated over the hydrogen bond constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the hydrogen bond constraint violations for the ensemble of conformers. ? Root mean squared deviation calculated over the intraresidue distance constrant violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the intraresidue distance constraint violations for the ensemble of conformers. ? Root mean squared deviation calculated over the 'long range' distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the 'long range' distnace constraint violations for the ensemble of conformers. ? Value for the maximum lower distance constraint violation in angstroms. ? Root mean squared deviation calculated over the 'sequencial distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the 'sequencial' distance constraint violations for the ensemble of conformers. ? Root mean squared deviation calculated over the 'short range' distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the 'short range' distance constraint violations for the ensemble of conformers. ? Root mean squared deviation calculated over the unambiguous intermolecular distance constraint violations for the ensemble of conformers. ? Estimated error in the rmsd calculated over the unambiguous intermolecular distance constraint violations for the ensemble of conformers. ? Value for the maximum upper distance constraint violation in angstroms. ? Pointer to '_Constraint_stat_list.ID' ? Pointer to '_Entry.ID' ? category description not available ? Root mean squared deviation calculated over the ambiguous intermolecular distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the ambiguous intermolecular distance constraint violations for the representative conformer. ? Root mean squared deviation calculated over the ambiguous intramolecular distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the ambiguous intramolecular distance constraint violations for the representative conformer. ? Depositors are strongly encouraged to enter statistics regarding the submitted constraints and the coordinates for the deposited representative conformer. ? Root mean squared deviation value for the dihedral angle constraint violations calculated over the representative conformer. ? Estimated error in the dihedral angle constraint violations calculated over the representative conformer. ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? Value for the maximum distance constraint violation in angstroms. ? Value for the average distance constraint violation. 0.02 Root mean squared deviation calculated over the hydrogen bond constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the hydrogen bond constraint violations for the representative conformer. ? Root mean squared deviation calculated over the intraresidue distance constrant violations for the representative conformer. ? Estimated error in the rmsd calculated over the intraresidue distance constraint violations for the representative conformer. ? Root mean squared deviation calculated over the 'long range' distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the 'long range' distnace constraint violations for the representative conformer. ? Value for the maximum lower distance constraint violation in angstroms. ? Root mean squared deviation calculated over the 'sequencial distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the 'sequencial' distance constraint violations for the representative conformer. ? Root mean squared deviation calculated over the 'short range' distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the 'short range' distance constraint violations for the representative conformer. ? Root mean squared deviation calculated over the unambiguous intermolecular distance constraint violations for the representative conformer. ? Estimated error in the rmsd calculated over the unambiguous intermolecular distance constraint violations for the representative conformer. ? Value for the maximum upper distance constraint violation in angstroms. ? Pointer to '_Constraint_stat_list.ID' ? Pointer to '_Entry.ID' ? category description not available ? Pointer to a saveframe that contains structural constraint values. ? Saveframe category for the type of constraints used to calculate the constraint statistics. ? Pointer to the ID for the saveframe of the category defined by the tag '_Conf_family_coord_set_constr_list.Constraint_list_category'. ? Pointer to '_Constraint_stat_list.ID' ? Pointer to '_Entry.ID' ? Items in the contact_person category capture information about the people that can be contacted to provide answers to questions raised during the annotation and processing of an entry. ? The mailing address of the author of the entry to whom correspondence should be addressed, line 1 of 3. 123 Hose Ln The mailing address of the author of the entry to whom correspondence should be addressed, line 2 of 3. Chemistry Dept. The mailing address of the author of the entry to whom correspondence should be addressed, line 3 of 3. Rutgers Univ. The city in the mailing address of the author of the