Package org.rcsb.cif.model.generated

Class PdbxNmrChemShiftRef

  • All Implemented Interfaces:
    Category
    @Generated("org.rcsb.cif.generator.SchemaGenerator")
public class PdbxNmrChemShiftRef
extends BaseCategory
    Items in the pdbx_nmr_chem_shift_ref category provide the chemical shift referencing values used in assigning the chemical shift positions for peaks in spectral peak lists and assigned atom chemical shifts.

    • Constructor Detail

      • PdbxNmrChemShiftRef

        public PdbxNmrChemShiftRef​(String name,
                           int rowCount,
                           Object[] encodedColumns)

      • PdbxNmrChemShiftRef

        public PdbxNmrChemShiftRef​(String name)

    • Method Detail

      • getAtomGroup

        public StrColumn getAtomGroup()
        Group of atoms within a molecule whose chemical shift was used as the standard chemical shift reference for the defined observed nuclei.
        Returns:
        StrColumn

      • getAtomIsotopeNumber

        public IntColumn getAtomIsotopeNumber()
        The mass number for the chemical element defined by the tag '_pdbx_nmr_chem_shift_ref.atom_type' or any of its related tags.
        Returns:
        IntColumn

      • getAtomType

        public StrColumn getAtomType()
        The value for this tag is a standard IUPAC abbreviation for an element (i.e., H, C, P, etc).
        Returns:
        StrColumn

      • getChemShiftReferenceId

        public IntColumn getChemShiftReferenceId()
        Pointer to '_pdbx_nmr_chem_shift_reference.id'
        Returns:
        IntColumn

      • getChemShiftUnits

        public StrColumn getChemShiftUnits()
        Units for the chemical shift value assigned to the atoms of the chemical shift reference.
        Returns:
        StrColumn

      • getChemShiftVal

        public FloatColumn getChemShiftVal()
        Value assigned to the chemical shift of the reference compound.
        Returns:
        FloatColumn

      • getCorrectionVal

        public FloatColumn getCorrectionVal()
        An uniform correction value that was applied because of an extenuating circumstance such as data collection at an unusual temperature.
        Returns:
        FloatColumn

      • getEntryId

        public StrColumn getEntryId()
        Pointer to '_entry.id'
        Returns:
        StrColumn

      • getExternalRefAxis

        public StrColumn getExternalRefAxis()
        The axis of the external chemical shift reference sample relative to the static field (Bo) of the spectrometer.
        Returns:
        StrColumn

      • getExternalRefLoc

        public StrColumn getExternalRefLoc()
        External chemical shift references are defined as either located within the sample (e.g., as a capillary) or external to the sample and are inserted into the spectrometer before, after, or both before and after the sample containing the molecular system studied in the entry.
        Returns:
        StrColumn

      • getExternalRefSampleGeometry

        public StrColumn getExternalRefSampleGeometry()
        The geometrical shape of the external reference sample.
        Returns:
        StrColumn

      • getIndirectShiftRatio

        public FloatColumn getIndirectShiftRatio()
        The Chi value used in calculating the chemical shift referencing values for nuclei that are referenced indirectly. The values used should be those recommended by the IUPAC Taskforce on the deposition of data to the public databases (Markley, et al. Pure and Appl. Chem. 70, 117-142 (1998).
        Returns:
        FloatColumn

      • getMolCommonName

        public StrColumn getMolCommonName()
        Common name or abbreviation used in the literature for the molecule used as a chemical shift reference.
        Returns:
        StrColumn

      • getRank

        public StrColumn getRank()
        The rank of the chemical shift reference. A primary reference is the one used in reporting the data. A secondary reference would be the compound in the sample or used as an external reference.
        Returns:
        StrColumn

      • getRefCorrectionType

        public StrColumn getRefCorrectionType()
        If a correction value is applied to calculate the reported chemical shifts the source of the correction (pH; temperature; etc.).
        Returns:
        StrColumn

      • getRefMethod

        public StrColumn getRefMethod()
        The chemical shift reference may be either internal (the compound is located in the sample) or external (the compound is in a container external to the sample).
        Returns:
        StrColumn

      • getRefType

        public StrColumn getRefType()
        The reference type may be either direct (against a value measured with a chemical compound) or indirect (calculated from chemical shift ratios).
        Returns:
        StrColumn

      • getSolvent

        public StrColumn getSolvent()
        Solvent used for the external reference sample.
        Returns:
        StrColumn