Data Category theoretical_chem_shift_list
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General 
- Category name
- theoretical_chem_shift_list
- 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_list category provide information about a list of reported theoretical chemical shift values calculated for one or more molecular entities.
Category Data Items
- _theoretical_chem_shift_list.entry_id
- _theoretical_chem_shift_list.id
- _theoretical_chem_shift_list.chem_shift_13c_err
- _theoretical_chem_shift_list.chem_shift_15n_err
- _theoretical_chem_shift_list.chem_shift_19f_err
- _theoretical_chem_shift_list.chem_shift_1h_err
- _theoretical_chem_shift_list.chem_shift_2h_err
- _theoretical_chem_shift_list.chem_shift_31p_err
- _theoretical_chem_shift_list.chem_shifts_calc_type_id
- _theoretical_chem_shift_list.chem_shifts_calc_type_label
- _theoretical_chem_shift_list.data_file_name
- _theoretical_chem_shift_list.details
- _theoretical_chem_shift_list.fermi_contact_spin_density_units
- _theoretical_chem_shift_list.model_atomic_coordinates_id
- _theoretical_chem_shift_list.model_atomic_coordinates_label
- _theoretical_chem_shift_list.sf_category
- _theoretical_chem_shift_list.sf_framecode
- _theoretical_chem_shift_list.tensor_list_id
- _theoretical_chem_shift_list.tensor_list_label
- _theoretical_chem_shift_list.text_data
- _theoretical_chem_shift_list.text_data_format