Hi Andrew,
Glad it worked!
> 1. The match resonances popup didn't have a good option for doing
> everything all at once; where there were one or more residues with no
> "mismatched" shifts there was a gap and I had to run linkResonances
> 8 or 9
> times to get everything. Later runs went faster though as it learned
> about
> each amino acid type, and this was quicker and less error prone that
> fixing 200+ assignments manually.
You should be able to do both more quickly: you can select the whole
sequence range when connecting the CCPN to the 'format' sequence in
the popup (just select the top option, if I remember correctly, where
it just says "Link to chain ' '" and it will assume all sequence
fragments are sequentially numbered). You should also be able to
'propagate' assignments - there is a dropdown in the atom selection
window for that.
> 2. After fixing the atom types (Hba/Hbb -> HB2/HB3 in your example),
> I got
> a number of popups about having only one prochiral and asking if the
> second should be assigned to the same shift or left unassigned. Is it
> possible to add an option to leave everything missing as unassigned?
> While
> I'm sure most of them probably are degenerate, I like to leave
> unobserved
> shifts unassigned
You can do this when running linkResonances manually, for the 'Status
other atom for all single prochiral atoms' question select the 'Always
ignore' option.
Wim
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