Tag category Atom_chem_shift
Key tags (columns):
Tags in table Atom_chem_shift:
| Tag | Description | data type | Mandatory |
|---|---|---|---|
| Ambiguity_code | 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 e | int | |
| Ambiguity_set_ID | The ambiguity_set_ID defines those chemical shifts with ambiguity codes of 4 5 or 6 that form a known set of related chemical shift assignments. | int | |
| Assembly_atom_ID | Pointer to '_Atom.Assembly_atom_ID' | int | |
| Assigned_chem_shift_list_ID | Pointer to '_Assigned_chem_shift_list.ID' | int | yes |
| Assign_fig_of_merit | Figure of merit for the assignment of the atom to the reported chemical shift value. | float | |
| Atom_ID | Pointer to '_Chem_comp_atom.Atom_ID' | atcode | yes |
| Atom_isotope_number | The mass number for the chemical element defined by the tag '_Atom_type' or any of its related tags. | int | yes |
| Atom_type | The value for this tag is a standard IUPAC abbreviation for an element (i.e. H C P etc). | code | yes |
| Auth_asym_ID | An alternative identifier for _atom_site.label_asym_ID that may be provided by an author in order to match the identification used in the publication that describes the structure. | code | |
| Auth_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. | code | |
| Auth_comp_ID | 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. | code | |
| Auth_entity_assembly_ID | An alternative identifier for Entity_assembly_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 | code | |
| Auth_seq_ID | 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 fo | code | |
| Comp_ID | Pointer to '_Chem_comp.ID' | code | yes |
| Comp_index_ID | Pointer to '_Entity_comp_index.ID' | int | yes |
| Details | Text information regarding the chemical shift assignment. | text | |
| Entity_assembly_asym_ID | Pointer to '_Entity_assembly.Asym_ID' | code | |
| Entity_assembly_ID | Pointer to '_Entity_assembly.ID' | int | |
| Entity_ID | Pointer to '_Entity.ID' | int | yes |
| Entry_ID | Pointer to '_Entry.ID' | code | yes |
| ID | An integer value that is a unique identifier for the assigned chemical shift value. | int | yes |
| Occupancy | Where multiple chemical shift values are assigned to the same atom the estimated percent of the molecules with the assigned chemical shift. | code | |
| Original_PDB_atom_name | PDB atom name. | code | |
| Original_PDB_residue_name | PDB residue name. | code | |
| Original_PDB_residue_no | PDB residue number. | code | |
| Original_PDB_strand_ID | PDB strand id. | code | |
| PDB_atom_name | PDB atom name. | code | |
| PDB_ins_code | PDB insertion code. | code | |
| PDB_model_num | PDB model number. | int | |
| PDB_record_ID | The value is an integer that identifies a record in the atom_site list. This is a place holder for the atom record number extracted from a PDB formatted file. | code | |
| PDB_residue_name | PDB residue name. | code | |
| PDB_residue_no | PDB residue number. | code | |
| PDB_strand_ID | PDB strand id. | code | |
| Resonance_ID | Pointer to '_Resonance.ID' | int | |
| Seq_ID | Pointer to '_Entity_poly_seq.Num' | int | |
| Sf_ID | Pointer to '_Assigned_chem_shift_list.Sf_ID' | int | yes |
| Val | Assigned chemical shift value | float | yes |
| Val_err | Estimated or measured error in the assigned chemical shift value. | float | |