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These ambiguities mainly arise from chemical shift degeneration which allows multiple assignments of cross peaks.
Using a set of 326 protein NMR structures, statistical tables in the form of atom-pairwise volume probability distributions (VPDs) were derived.
KNOWNOE is devised to work directly with the experimental spectra without interference of an expert.
Besides making use of routines already implemented in AUREMOL, it contains as a central ..gratis simosnap over 40 Automated assignment of NOESY spectra is a prerequisite for automated structure determination of biological macromolecules.
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An assignment Ak with a probability P(Ak, a/V0) higher than 0.8 is transiently considered as unambiguously assigned.