Hi Vitaliy,
> FC gives names HA1,HA2 & HA# for Gly alpha protons while Talos
> requires HA2
> and HA3 if they are resolved, and no HA# - only HA2 or HA3 if they
> are not
> resolved.
Correct, it defaults to the 'XPLOR' naming system for Talos, which
uses HA1 and HA2. It should be IUPAC, as far as I'm now aware. You
can change this in your release by modifying:
python/ccpnmr/format/general/Constants.py
Look for the line:
formatNamingDict = {('ansig',None): 'XPLOR',
a bit further down you'll see this line:
('talos',None): 'XPLOR',
change this to:
('talos',None): 'IUPAC',
And it should write out HA2 and HA3. I'll look into the HA# issue as
well (but that won't be as easy to fix).
Bye,
Wim
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