(this is a resend to the CCPNMR list)
Hi Karthik,
Yes - look at:
http://www.ebi.ac.uk/msd-srv/docs/NMR/refData/protein.html
Basically the CCPN names are IUPAC. You can download the information as a table
or an XML file - note that the information is split up with regard to Atoms
themselves and AtomSets (e.g. HB* for ALA).
In these files, the 'name' is the name used in CCPN, the IUPAC colum or tag
what we consider the IUPAC name. There is a glitch for AtomSets, however. The
IUPAC standard recommends use of, for example MB for the ALA HB*, QB for the
ASP HB*, ... , but it is also stated that this is for 'pseudoatom' groups (see
the AQUA naming to get these names in detail in the tables or XML). In
principle we do not really use pseudoatoms, but instead use sets of individual
atoms, so I originally decided to use HB* type naming for them (in both CCPN
and what we call IUPAC).
It's still not clear if this is the right or the wrong way to go - it depends
on how you define 'pseudoatom' and 'sets of atoms'.
Wim
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