I tried both for a protein we had a crystal sturcture of and got nothing
like the shifts of the real thing!
On Wed, 8 Feb 2012, Karthik Rajasekar wrote:
> Hello All,
>
> Sorry for a non-CCPN question.
>
> Has anyone had any success with chemical shift prediction (backbone) for a
> known structure.
>
> I have tried SPARTA and haven't had any success. Is there a way to
> incorporate pH and temperature in SPARTA?
>
> In SHIFTX I could input pH and temperature and still the values are not what
> I expect. Just wondered if anyone has had any success?
>
> Any comments or suggestions will be much appreciated.
>
> Thanks
> Karthik
>
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> Dr. Karthik Rajasekar Ph: 01904328818
> Research Associate M : 07807212010
> Department of Biology
> University of York
> York YO10 5DD
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>
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