Hi,
Ok, this will be pretty easy then. We can read the number out,
stripping the rest away, and assume it is the residue number. How do
we know if the single spin per residue belongs to the backbone N or
the Ca? The labelling tag looks ambiguous. Could there be a tag like
'X nucleus isotope' with '15N' or '13C'? Or is this what 'Labelling:'
does?
I think most people annotate in a quite logical way in that something like
LYS-4 refers to the backbone
of a labelled protein, e.g. amide protons in case of 15N labelling. Sidechain
NH would not be annotated at all, or,
one would chose names as contained in the PDB, e.g. Lysine's NZ.
Of course at this point a number conflict would arise if the side chain N
also gets the residue number like NZ-4.
One would really need a more strict naming convention then to allow the
software to decide which shall be taken
for which display, activity etc. A simple solution could be to use only atom
names from the PDB.
In fact Labelling stands for X nucleus isotope as you say, possible values
are 15N or 13C.
Best regards,
Peter
Dr. Klaus-Peter Neidig
Software Development / Head of Analysis Group
Bruker BioSpin GmbH
Silberstreifen
76287 Rheinstetten, Germany
Phone: +49 721 5161-6447
Fax: +49 721 5161-6480
Peter.Neidig@xxxxxxxxxxxxxxxxx
www.bruker.com
Bruker BioSpin GmbH: Sitz der Gesellschaft/Registered Office: Rheinstetten,
HRB 102368 Amtsgericht Mannheim
Geschäftsführer/Managing Directors: Jörg Laukien, Dr. Bernd Gewiese, Dr.
Gerhard Roth
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RE: export