Data Category theoretical_chem_shift
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General 
- Category name
- theoretical_chem_shift
- Required in PDB entries
- No
- Category group membership
- theoretical_chem_shifts
- Used in current PDB entries
- No
Category Relationship Diagrams 
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Category Description
Items in the theoretical_chem_shift category describe the theoretical chemical shift values calculated for specific atoms in a molecular assembly.
Category Data Items
- _theoretical_chem_shift.entry_id
- _theoretical_chem_shift.id
- _theoretical_chem_shift.theoretical_chem_shift_list_id
- _theoretical_chem_shift.assembly_atom_id
- _theoretical_chem_shift.atom_id
- _theoretical_chem_shift.atom_isotope_number
- _theoretical_chem_shift.atom_type
- _theoretical_chem_shift.auth_atom_id
- _theoretical_chem_shift.auth_comp_id
- _theoretical_chem_shift.auth_entity_assembly_id
- _theoretical_chem_shift.auth_seq_id
- _theoretical_chem_shift.comp_id
- _theoretical_chem_shift.comp_index_id
- _theoretical_chem_shift.entity_assembly_id
- _theoretical_chem_shift.entity_id
- _theoretical_chem_shift.fermi_contact_spin_density
- _theoretical_chem_shift.seq_id
- _theoretical_chem_shift.val
- _theoretical_chem_shift.val_err