Thanks a lot for the macro Tim!
It took a while to run on my Mac mini (about 45 min) but it was worth
it, it produced exactly the result I wanted.
Magnus
30 jun 2005 kl. 18.21 skrev Tim Stevens:
>
>
>> I would like a feature in which a known assignment and structure
>> could be used to assign a NOESY-spectrum. Ansig for Windows has a
>> feature in which all distances up to a given distance can be plotted
>> in the NOESY spectrum as circles (larger circle = shorter distance)
>> with the assignments. This makes it easy to make and verify
>> assignemts in the spectrum.
>>
>
> Attached is a macro I've just written to do the job. I'll make a
> proper
> GUI at a later date.
>
> The macro creates a mock peak list in a spectrum from H-H distances
> in a
> structure that are less than a given threshold. The macro only
> works for
> 2D and 3D NOESYs at the moment, and for 3Ds the user has to specify
> which
> 1H dimension is not bound to a heavy atom dimension. The mock peaks
> are
> assigned according to the structure atoms from which they were derived
> and they are annotated with the atomic distances.
>
> Enjoy,
>
> Tim
>
> ----------------------------------------------------------------------
> ---------
> Dr Tim Stevens Email: [log in to unmask]
> Department of Biochemistry [log in to unmask]
> University of Cambridge Phone: +44 1223 766022 (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
> ----------------------------------------------------------------------
> ---------
> ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)
> CO2- -------
> ----------------------------------------------------------------------
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>
> <StructurePredictNoePeakList.py>
>
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