Tag category Theoretical_chem_shift
Key tags (columns):
Tags in table Theoretical_chem_shift:
| Tag | Description | data type | Mandatory |
|---|---|---|---|
| Assembly_atom_ID | Pointer to '_Atom.Assembly_atom_ID' | int | |
| 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 | |
| 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 Asym_ID provided by the author. | 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 |
| Entity_assembly_ID | Pointer to '_Entity_assembly.ID' | int | yes |
| Entity_ID | Pointer to '_Entity.ID' | int | yes |
| Entry_ID | Pointer to '_Entry.ID' | code | yes |
| Fermi_contact_spin_density | Fermi contact spin density | float | |
| ID | Unique identifier for the calculated chemical shift value. | int | yes |
| Seq_ID | Pointer to '_Entity_poly_seq.Num' | int | |
| Sf_ID | Pointer to '_Theoretical_chem_shift_list.Sf_ID' | int | yes |
| Theoretical_chem_shift_list_ID | Pointer to '_Theoretical_chem_shift_list.ID' | int | yes |
| Val | Chem shift val | float | yes |
| Val_err | Chem shift val err | float | |