NMR-STAR dictionary: detail of TheoreticalChemShiftList table

NMR-STAR dictionary: database table: TheoreticalChemShiftList

Detailed description of the fields

_Theoretical_chem_shift_list.Sf_category (SfCategory)

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	?
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_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	?
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_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	?
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_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	?
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_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	?
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_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	?
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_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	?
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_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