# NMR-STAR dictionary: detail of TheoreticalChemShift table

## NMR-STAR dictionary: database table: TheoreticalChemShift

Detailed description of the fields

### _Theoretical_chem_shift.ID (TheoreticalChemShiftID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.ID
Description | NMR-STAR name: _Theoretical_chem_shift.ID Unique identifier for the calculated chemical shift value.
Database field name | TheoreticalChemShiftID
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.Assembly_atom_ID (AssemblyAtomID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Assembly_atom_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Assembly_atom_ID Pointer to '_Atom.Assembly_atom_ID'
Database field name | AssemblyAtomID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Atom, Assembly_atom_ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Assembly atom ID
Examples | ?
Help text |

### _Theoretical_chem_shift.Entity_assembly_ID (EntityAssemblyID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Entity_assembly_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Entity_assembly_ID Pointer to '_Entity_assembly.ID'
Database field name | EntityAssemblyID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Entity_assembly, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Entity assembly ID
Examples | ?
Help text |

### _Theoretical_chem_shift.Entity_ID (EntityID)

(go to parent tag category listing)

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

### _Theoretical_chem_shift.Comp_index_ID (CompIndexID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Comp_index_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Comp_index_ID Pointer to '_Entity_comp_index.ID'
Database field name | CompIndexID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Entity_comp_index, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Comp index ID
Examples | ?
Help text |

### _Theoretical_chem_shift.Seq_ID (SeqID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Seq_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Seq_ID Pointer to '_PDBX_poly_seq_scheme.Seq_ID'
Database field name | SeqID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Entity_poly_seq, Num
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | no
Prompt | Seq ID
Examples | ?
Help text |

### _Theoretical_chem_shift.Comp_ID (CompID)

(go to parent tag category listing)

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

### _Theoretical_chem_shift.Atom_ID (AtomID)

(go to parent tag category listing)

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

### _Theoretical_chem_shift.Atom_type (AtomType)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Atom_type
Description | NMR-STAR name: _Theoretical_chem_shift.Atom_type The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc).
Database field name | AtomType
SQL Database type | VARCHAR(15)
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 | Atom type
Examples | ?
Help text |

### _Theoretical_chem_shift.Atom_isotope_number (AtomIsotopeNumber)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Atom_isotope_number
Description | NMR-STAR name: _Theoretical_chem_shift.Atom_isotope_number ?
Database field name | AtomIsotopeNumber
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 | no
Nulls allowed in database? | no
Prompt | Atom isotope number
Examples | ?
Help text |

### _Theoretical_chem_shift.Fermi_contact_spin_density (FermiContactSpinDensity)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Fermi_contact_spin_density
Description | NMR-STAR name: _Theoretical_chem_shift.Fermi_contact_spin_density Fermi contact spin density
Database field name | FermiContactSpinDensity
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 | Fermi contact spin density
Examples | ?
Help text |

### _Theoretical_chem_shift.Val (Val)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Val
Description | NMR-STAR name: _Theoretical_chem_shift.Val Chem shift val
Database field name | Val
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? | yes
Prompt | Val
Examples | ?
Help text |

### _Theoretical_chem_shift.Val_err (ValErr)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Val_err
Description | NMR-STAR name: _Theoretical_chem_shift.Val_err Chem shift val err
Database field name | ValErr
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 | Val err
Examples | ?
Help text |

### _Theoretical_chem_shift.Auth_entity_assembly_ID (AuthEntityAssemblyID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Auth_entity_assembly_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Auth_entity_assembly_ID ?
Database field name | AuthEntityAssemblyID
SQL Database type | VARCHAR(15)
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 | Auth entity assembly ID
Examples | ?
Help text |

### _Theoretical_chem_shift.Auth_seq_ID (AuthSeqID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Auth_seq_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Auth_seq_ID An alternative identifier for Seq_id that may be provided by an author in order to match that used in the publication that describes the experimental data. Note that the value is not required to be a number and does not need to correspond to the value for Seq_ID or Comp_index_ID.
Database field name | AuthSeqID
SQL Database type | VARCHAR(15)
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 | Auth seq ID
Examples | -3
Help text |

### _Theoretical_chem_shift.Auth_comp_ID (AuthCompID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Auth_comp_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Auth_comp_ID An alternative identifier for Comp_id that may be provided by an author in order to match that used in the publication that describes the experimental data.
Database field name | AuthCompID
SQL Database type | VARCHAR(15)
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 | Auth comp ID
Examples | DPN
Help text |

### _Theoretical_chem_shift.Auth_atom_ID (AuthAtomID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Auth_atom_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Auth_atom_ID An alternative identifier for Atom_id that may be provided by an author in order to match that used in the publication that describes the experimental data.
Database field name | AuthAtomID
SQL Database type | VARCHAR(15)
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 | Auth atom ID
Examples | HB1
Help text |

### _Theoretical_chem_shift.Sf_ID (SfID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Sf_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Sf_ID Pointer to '_Theoretical_chem_shift_list.Sf_ID'
Database field name | SfID
SQL Database type | INTEGER
Part of primary Key | no
Foreign Key on table, column | Theoretical_chem_shift_list, Sf_ID
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.Entry_ID (EntryID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Entry_ID
Description | NMR-STAR name: _Theoretical_chem_shift.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.Theoretical_chem_shift_list_ID (TheoreticalChemShiftListID)

(go to parent tag category listing)

NMR-STAR tag name | _Theoretical_chem_shift.Theoretical_chem_shift_list_ID
Description | NMR-STAR name: _Theoretical_chem_shift.Theoretical_chem_shift_list_ID Pointer to '_Theoretical_chem_shift_list.ID'
Database field name | TheoreticalChemShiftListID
SQL Database type | INTEGER
Part of primary Key | yes
Foreign Key on table, column | Theoretical_chem_shift_list, ID
Saveframe ID | no
Row Index | no
Secondary Index | no
Internal Flag | no
Nulls allowed in database? | yes
Prompt | Theoretical chem shift list ID
Examples | ?
Help text |