Dear Marcin,
It turns out that the wheels of PDB deposition have turned very slowly
since I left the CCPN project. The agreement between the PDB,
BioMagResBank and CCPN was as I have described, but I gather that it has
since turned out that the PDB cannot accept NMR submissions as
originally agreed, since the _atom_site.auth_atom_id requires an IUPAC
atom name, and NMR depositions have to use non-IUPAC names. Apparently a
different tag has been agreed now, _atom_site.pdbx_atom_ambiguity, but I
am not sure if it has been populated in the PDB yet. So I withdraw my
original comment.
If you are particularly interested in NMR protein structures, the CCPN
(ccpn.ac.uk) would be the place to go.
Yours,
Rasmus
On 17/02/2023 14:13, Marcin Wojdyr wrote:
Hi Rasmus,
The two parallel sets of chain, residue, and atom names are actually
necessary for NMR structures - it is not just to keep the depositors
happy.
Is there a PDB entry that exemplifies this?
I admit I don't know how the chemical-shift based naming works, but I
see that both sets of atom names (and both sets of residue names) are
always identical, so they can't carry additional information.
Best wishes
Marcin
--
Rasmus H Fogh Tel.: +44 (0)1223 353033
Global Phasing Ltd., Fax : +44 (0)1223 366899
Sheraton House, Castle Park,
Cambridge CB3 0AX, United Kingdom
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