> I think this problem is something that is worth considering doing something
> about in future releases of the suite. How are you able to export data from
> ccpnmr, work on it with some 3. part software and import the results again,
> without any hassle? I guess the linkResonances program should work better in
> this situation. I had all my assignments in a data file and formatConverter
> created a new shift list for me. It would be more helpful, that
> formatConverter creates a new peak list instead. Then, when you've made sure
> it's correct and everything, the old peak list can be deleted... doesn't
> this make more sense?
So as Gary mentions there are a number of synthetic peak lists that can be
created via the Current Peak Lists option. At the moment this is limited
to creating NOE spectra given a structure and spectra where all dims are
covalently bound (HNCO, HSQC). This will be expanded in the future to
create many others: It is possible (although definitely not trivial) to
compare residue topologies with the reference experiment transfers to
estimate which peaks a probably visible; much of the work for this is done,
so it _might_ be ready for the next release.
With regard to import/export I think that it ought to be the job of the
assignment program to generate peak lists, or specify the assignment of
the ones it was given as input. Generating an arbitrary type of peak list
from a shift list is a big task, and I think it is unfair to expect
FormatConverter to do this. The problem might be solved if AutoAssign
were/is able to export peak lists, rather than shift lists. I assume that
these programs must have knowledge about the correlations they are using
and could merge them with shifts to get peaks.
Because of ongoing collaborations with the authors, AutoAssign will be
more tightly integrated with CCPN. Hopefully at some stage they will
directly modify a CCPN project...
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766018 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
Cambridge CB2 1GA WWWeb: http://www.bio.cam.ac.uk/~tjs23
United Kingdom http://www.pantonia.co.uk
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