Data Model version 2.0.5
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Package: NmrReference


    NMR reference information, such as chemical shift distributions.
Classes
Data Types
Data Obj Types

Imported Packages:

ccp.api.molecule.ChemComp,   memops.api.AccessControl,   memops.api.Implementation

Packages Importing ccp.api.nmr.NmrReference:

None

Classes:

Class Description
ChemAtomNmrDistrib nD chemical shift distribution
ChemAtomNmrRef Information about refrence chemical shift for a ChemAtom. The information may apply to a ChemAtom in all ChemCompVars (linking and descriptor both 'any'), in some ChemCompVars (either linking or descriptor 'any') or in a specific ChemCompVar (all other cases). Either the meanValue or the randomCoilValue attribute must be set.
ChemAtomShiftCorr Sequence dependent chemical shift correction. The correction is defined as ChemAtomShift.randomCoilValue plus the sum of ChemAtomShiftCorr.value for all relevant ChemAtomShiftCorr. A ChemAtomShiftCorr with e.g. molType='protein', ccpCode='Ala', seqOffset=+1, describes the correction to apply to the atom in the current amino acid (which might be e.g. a Glu)  to correct for the effect of an alanine at relative position +1.

These corrections are specific for a given pair of residue types. The correction for e.g. an Alanine at +1 is mostlly the same for a given atom (e.g. CA) no matter what amino acid it is in. These general corrections are given in the ChemCOmp with ccpCode='Xxx', that serves as an 'Any' residue. Pair-specific corrections are only given if they are differnt from the geneeric ones, or if the current Atom is not present in Xxx.
ChemCompNmrRef NMR reference information for a given ChemComp as presented from a given source.
ChemCompVarNmrRef ChemCompVar to which chemAtomNmrRef children belong.  Note: atoms belonging to Vars with an 'any' attribute must belong to all the relevant Vars
NmrReferenceStore TopObject for ChemComp specific Nmr Reference Data. Serves as a local handle, holding information about where the actual data are stored.

Data Obj Types:

Type Description
None

Data Types:

Type Description
None

Package guid:

www.ccpn.ac.uk_Fogh_2006-08-16-14:25:08_00001
  Data Model Version 2.0.5
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  Work done by the CCPN team.
www.ccpn.ac.uk