Dear Berit,
How many chains are there in your MolSystem? Do the two chains have
different shifts, or is it a symmetric dimer? Are there any other
chains in the system with NOEs to? And how are the peaks assigned to start
with?
The way I would do it, in general, is to generate a distance restraint
list within Analysis (M:Structure:Make Distance restraints), modify it
till it is as I want it, and export it with FormatConverter. I think CNS
export will work, but I am not that much into FormatConverter.
The problem is how to get a list with the right set of assignments. There
are situations with mutiple identical chains where the simplest way is to
use some special purpose script to set up the right assignments (we had a
symmetrical pentamer, once ...). I could help with that, but i would need
to know more about the system and assignments first.
Yours,
Rasmus
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Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
On Wed, 30 Nov 2011, Berit Paaske Jensen wrote:
>> Hi all,
>>
>> I have now assigned my spectra in CCPN and I want to do my structure
>> calculation in XPLOR. I tried to use format converter to get a NOESY peak
>> list out (this needs to contain my ambiguous assignment also), but none of
>> the many ways I tried gave me a list with XPLOR format. I have two
>> non-interacting chains in my molecule, so the syntax I'm looking for is as
>> follow:
>>
>> assign (resid 19 segid A and name HA) (resid 34 segid A and name H) 4.50
>> 4.50 4.50
>> OR (resid 19 segid B and name HB2) (resid 36 segid B and name HG)
>>
>>
>> Can format converter do that?
>>
>> Best regards Berit
>
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