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Tag category Theoretical_chem_shift_list

Key tags (columns):

Tags in table Theoretical_chem_shift_list:

TagDescriptiondata typeMandatory
Chem_shift_13C_errCalculated error in the theoretical chemical shifts reported for 13C.float 
Chem_shift_15N_errCalculated error in the theoretical chemical shifts reported for 15N.float 
Chem_shift_19F_errCalculated error in the theoretical chemical shifts reported for 31P.float 
Chem_shift_1H_errCalculated error in the theoretical chemical shifts reported for 1H.float 
Chem_shift_2H_errCalculated error in the theoretical chemical shifts reported for 2H.float 
Chem_shift_31P_errCalculated error in the theoretical chemical shifts reported for 19F.float 
Chem_shifts_calc_type_IDPointer to '_Chem_shifts_calc_type.ID'intyes
Chem_shifts_calc_type_labelPointer to the save frame where the type of calculation carried out is described.framecode 
Data_file_nameName of the file containing theoretical chemical shift data.line 
DetailsText describing the reported theoretical chemical shifts.text 
Entry_IDPointer to '_Entry.ID'codeyes
Fermi_contact_spin_density_unitsThe units used for the Fermi contact spin density terms.code 
IDAn integer value that uniquely identifies this save frame of theoretical chemical shift data from other save frames of this category in an entry.intyes
Model_atomic_coordinates_IDPointer to '_Representative_conformer.ID'int 
Model_atomic_coordinates_labelPointer to the save frame where the atomic coordinates for the model used to calculate the theoretical chemical shifts are located.framecode 
NameA name assigned to the save frame.line 
Sf_categoryCategory definition for the information content of the save framecodeyes
Sf_framecodeA label for the save frame that describes in very brief terms the information contained in the save frame.framecodeyes
Sf_IDAn interger value that is the unique identifier for the save frame that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.intyes
Tensor_list_IDPointer to '_Tensor_list.ID'int 
Tensor_list_labelPointer to a save frame of category 'tensors.' This is the label assigned by the depositor to the set of tensors.framecode 
Text_dataA set of theoretical chemical shift data formatted as ASCII text.text 
Text_data_formatThe data format used to represent the theoretical chemical shift data as ASCII text in the text block that is the value to the '_Theoretical_chem_shift_list.Text_data' tag.line