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Category theoretical_chem_shift_list

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 Examples

Example 1:

Key Category Items

Items in Category theoretical_chem_shift_list

Item Name	Mandatory Code
_theoretical_chem_shift_list.chem_shielding_tensor_list_id	yes
_theoretical_chem_shift_list.chem_shielding_tensor_list_label	no
_theoretical_chem_shift_list.chem_shift_13c_err	no
_theoretical_chem_shift_list.chem_shift_15n_err	no
_theoretical_chem_shift_list.chem_shift_19f_err	no
_theoretical_chem_shift_list.chem_shift_1h_err	no
_theoretical_chem_shift_list.chem_shift_2h_err	no
_theoretical_chem_shift_list.chem_shift_31p_err	no
_theoretical_chem_shift_list.chem_shifts_calc_type_id	yes
_theoretical_chem_shift_list.chem_shifts_calc_type_label	no
_theoretical_chem_shift_list.data_file_name	no
_theoretical_chem_shift_list.details	no
_theoretical_chem_shift_list.entry_id	yes
_theoretical_chem_shift_list.fermi_contact_spin_density_units	no
_theoretical_chem_shift_list.id	yes
_theoretical_chem_shift_list.model_atomic_coordinates_id	yes
_theoretical_chem_shift_list.model_atomic_coordinates_label	no
_theoretical_chem_shift_list.sf_category	yes
_theoretical_chem_shift_list.sf_framecode	yes
_theoretical_chem_shift_list.text_data	no
_theoretical_chem_shift_list.text_data_format	no


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