Class
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Description
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ChemAtomNmrDistrib
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nD chemical shift distribution
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ChemAtomNmrRef
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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.
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ChemAtomShiftCorr
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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.
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ChemCompNmrRef
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NMR reference information for a given ChemComp as presented from a given source.
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ChemCompVarNmrRef
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ChemCompVar to which chemAtomNmrRef children belong. Note: atoms belonging to Vars with an 'any' attribute must belong to all the relevant Vars
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NmrReferenceStore
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TopObject for ChemComp specific Nmr Reference Data. Serves as a local handle, holding information about where the actual data are stored.
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