Tag category Theoretical_chem_shift_list
Key tags (columns):
Tags in table Theoretical_chem_shift_list:
Tag | Description | data type | Mandatory |
---|---|---|---|
Chem_shift_13C_err | Calculated error in the theoretical chemical shifts reported for 13C. | float | |
Chem_shift_15N_err | Calculated error in the theoretical chemical shifts reported for 15N. | float | |
Chem_shift_19F_err | Calculated error in the theoretical chemical shifts reported for 31P. | float | |
Chem_shift_1H_err | Calculated error in the theoretical chemical shifts reported for 1H. | float | |
Chem_shift_2H_err | Calculated error in the theoretical chemical shifts reported for 2H. | float | |
Chem_shift_31P_err | Calculated error in the theoretical chemical shifts reported for 19F. | float | |
Chem_shifts_calc_type_ID | Pointer to '_Chem_shifts_calc_type.ID' | int | yes |
Chem_shifts_calc_type_label | Pointer to the save frame where the type of calculation carried out is described. | framecode | |
Data_file_name | Name of the file containing theoretical chemical shift data. | line | |
Details | Text describing the reported theoretical chemical shifts. | text | |
Entry_ID | Pointer to '_Entry.ID' | code | yes |
Fermi_contact_spin_density_units | The units used for the Fermi contact spin density terms. | code | |
ID | An integer value that uniquely identifies this save frame of theoretical chemical shift data from other save frames of this category in an entry. | int | yes |
Model_atomic_coordinates_ID | Pointer to '_Representative_conformer.ID' | int | |
Model_atomic_coordinates_label | Pointer to the save frame where the atomic coordinates for the model used to calculate the theoretical chemical shifts are located. | framecode | |
Name | A name assigned to the save frame. | line | |
Sf_category | Category definition for the information content of the save frame | code | yes |
Sf_framecode | A label for the save frame that describes in very brief terms the information contained in the save frame. | framecode | yes |
Sf_ID | An 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. | int | yes |
Tensor_list_ID | Pointer to '_Tensor_list.ID' | int | |
Tensor_list_label | Pointer to a save frame of category 'tensors.' This is the label assigned by the depositor to the set of tensors. | framecode | |
Text_data | A set of theoretical chemical shift data formatted as ASCII text. | text | |
Text_data_format | The 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 | |