## NMR-STAR dictionary: database table: TheoreticalChemShiftList

Detailed description of the fields

### _Theoretical_chem_shift_list.Sf_category (SfCategory)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Sf_category
Description | NMR-STAR name: _Theoretical_chem_shift_list.Sf_category Category definition for the information content of the saveframe
Database field name | SfCategory
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Sf category
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Sf_framecode (SfFramecode)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Sf_framecode
Description | NMR-STAR name: _Theoretical_chem_shift_list.Sf_framecode A label for the saveframe that describes in very brief terms the information contained in the saveframe.
Database field name | SfFramecode
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Theoretical chemical shift list label
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Entry_ID (EntryID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Entry_ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.Entry_ID Pointer to '_Entry.ID'
Database field name | EntryID
SQL Database type | CHAR(12)
Part of primary Key | yes
Foreign Key on table, column | Entry, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Entry ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Sf_ID (SfID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Sf_ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.Sf_ID An integer value that is the unique identifier for the saveframe that applies across the archive. This value is not stable and may be reassigned each time the data are loaded into a database system.
Database field name | SfID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | yes This field's data is for internal use only and should be hidden in public versiond of the data.
Nulls allowed in database? | yes
Prompt | Sf ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.ID (TheoreticalChemShiftListID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.ID An integer value that uniquely identifies this saveframe of theoretical chemical shift data from other saveframes of this category in an entry.
Database field name | TheoreticalChemShiftListID
SQL Database type | INTEGER
Part of primary Key | yes
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Data_file_name (DataFileName)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Data_file_name
Description | NMR-STAR name: _Theoretical_chem_shift_list.Data_file_name Name of the file containing theoretical chemical shift data.
Database field name | DataFileName
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Name of the uploaded data file
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID (ChemShiftsCalcTypeID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID Pointer to '_Chem_shifts_calc_type.ID'
Database field name | ChemShiftsCalcTypeID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Chem_shifts_calc_type, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Calculation type ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shifts_calc_type_label (ChemShiftsCalcTypeLabel)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shifts_calc_type_label
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shifts_calc_type_label Pointer to the saveframe where the type of calculation carried out is described.
Database field name | ChemShiftsCalcTypeLabel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | Chem_shifts_calc_type, Sf_framecode
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Calculation type label
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Model_atomic_coordinates_ID (ModelAtomicCoordinatesID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Model_atomic_coordinates_ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.Model_atomic_coordinates_ID Pointer to '_Representative_conformer.ID'
Database field name | ModelAtomicCoordinatesID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Representative_conformer, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Model atomic coordinates ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Model_atomic_coordinates_label (ModelAtomicCoordinatesLabel)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Model_atomic_coordinates_label
Description | NMR-STAR name: _Theoretical_chem_shift_list.Model_atomic_coordinates_label Pointer to the saveframe where the atomic coordinates for the model used to calculate the theoretical chemical shifts are located.
Database field name | ModelAtomicCoordinatesLabel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | Representative_conformer, Sf_framecode
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Model atomic coordinates label
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Tensor_list_ID (TensorListID)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Tensor_list_ID
Description | NMR-STAR name: _Theoretical_chem_shift_list.Tensor_list_ID Pointer to '_Tensor_list.ID'
Database field name | TensorListID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Tensor_list, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Chem shift tensors ID
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Tensor_list_label (TensorListLabel)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Tensor_list_label
Description | NMR-STAR name: _Theoretical_chem_shift_list.Tensor_list_label Pointer to a saveframe of category 'tensors.' This is the label assigned by the depositor to the set of tensors.
Database field name | TensorListLabel
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | Tensor_list, Sf_framecode
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Chemical shift tensors label
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Fermi_contact_spin_density_units (FermiContactSpinDensityUnits)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Fermi_contact_spin_density_units
Description | NMR-STAR name: _Theoretical_chem_shift_list.Fermi_contact_spin_density_units The units used for the Fermi contact spin density terms.
Database field name | FermiContactSpinDensityUnits
SQL Database type | VARCHAR(31)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Fermi contact spin density units
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_1H_err (ChemShift1HErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_1H_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_1H_err Calculated error in the theoretical chemical shifts reported for 1H.
Database field name | ChemShift1HErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 1H chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_2H_err (ChemShift2HErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_2H_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_2H_err Calculated error in the theoretical chemical shifts reported for 2H.
Database field name | ChemShift2HErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 2H chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_13C_err (ChemShift13CErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_13C_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_13C_err Calculated error in the theoretical chemical shifts reported for 13C.
Database field name | ChemShift13CErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 13C chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_15N_err (ChemShift15NErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_15N_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_15N_err Calculated error in the theoretical chemical shifts reported for 15N.
Database field name | ChemShift15NErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 15N chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_19F_err (ChemShift19FErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_19F_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_19F_err Calculated error in the theoretical chemical shifts reported for 31P.
Database field name | ChemShift19FErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 31P chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Chem_shift_31P_err (ChemShift31PErr)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Chem_shift_31P_err
Description | NMR-STAR name: _Theoretical_chem_shift_list.Chem_shift_31P_err Calculated error in the theoretical chemical shifts reported for 19F.
Database field name | ChemShift31PErr
SQL Database type | FLOAT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | 19F chem shift err
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Details (Details)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Details
Description | NMR-STAR name: _Theoretical_chem_shift_list.Details Text describing the reported theoretical chemical shifts.
Database field name | Details
SQL Database type | TEXT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Details
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Text_data_format (TextDataFormat)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Text_data_format
Description | NMR-STAR name: _Theoretical_chem_shift_list.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 '_Assigned_chem_shift.Text_data' tag.
Database field name | TextDataFormat
SQL Database type | VARCHAR(127)
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Text data format
Examples | ?
Help text |

### _Theoretical_chem_shift_list.Text_data (TextData)

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NMR-STAR tag name | _Theoretical_chem_shift_list.Text_data
Description | NMR-STAR name: _Theoretical_chem_shift_list.Text_data A set of theoretical chemical shift data formatted as ASCII text.
Database field name | TextData
SQL Database type | TEXT
Part of primary Key | no
Foreign Key on table, column | ,
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Text data
Examples | ?
Help text |