Hi Baerbel,
When making these chemComps from the data available from the PDB, some
information is added for NMR use. One of the things that happens is
that prochiral protons get an 'atomSet' to indicate their status -
this is what Analysis is picking up, and because the 'resonances' are
not stereospecifically assigned you get 'a' and 'b' instead of 6 and 7.
So if you assign the H1a and H1b resonances stereospecifically in
Analysis (not sure where that happens though), they should be listed
as H16 and H17.
Wim
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