I think it would be a useful feature.
Cheers,
Paul
On 23/05/2011 13:21, Wayne Boucher wrote:
> Hello,
>
> That script was meant for correcting reference errors, it doesn't take
> account of amino acid type. But Tim thinks he could probably add that
> functionality (assuming you cannot get it working via Gary's suggestion).
>
> Wayne
>
> On Mon, 23 May 2011, Matthias Huber wrote:
>
>> Does that script of Tim shift all resonances the same way or does it
>> use amino
>> acid type specific shifts?
>> If there is a nice script that permits working with 13C shifts of both
>> protonated and perdeuterated proteins in an CCPN project I'd be
>> interested in
>> that. I attached the deuterium shifts that I have been using below.
>> So far I
>> just exported the shifts, corrected and reimported them but of course
>> that is
>> not very nice.
>>
>> Matthias
>>
>>
>>> Biochemistry, 1997, 36 (6), pp 1389--1401
>>> *DOI: *10.1021/bi9624806
>> Table 1: Chemical Shift Differences between the ^15 N,^13 C, ^2 H (^1
>> H-Methyl)
>> Domain and the ^15 N, ^13 C, ^1 H PLCC SH2/^a /
>>> aminoacid ^15 N ^13 C? ^13 C?/^b /
>>> Gly -0.23±0.10 -0.50±0.02/^b / na
>>> Ile -0.16±0.12 -0.45±0.04 -0.91±0.07
>>> Thr -0.15 -0.40 -0.57
>>> Val -0.23±0.07 -0.49±0.05 -0.77±0.02
>>> Asn -0.28 -0.34±0.01 -0.61±0.01
>>> Asp -0.27±0.04 -0.43±0.02 -0.70±0.02
>>> Arg -0.17±0.14 -0.46±0.06 -0.96±0.05
>>> Cys -0.49 -0.46 -0.65
>>> Gln -0.19±0.05 -0.43±0.04 -0.82±0.05
>>> Glu -0.22±0.07 -0.44±0.09 -0.83±0.06
>>> His -0.18±0.05 -0.44±0.08 -0.72±0.05
>>> Leu -0.28±0.06 -0.45±0.05 -1.08±0.04
>>> Lys -0.22±0.06 -0.40±0.04 -1.04±0.06
>>> Met -0.29±0.05 -0.46±0.10 -0.94±0.03
>>> Phe -0.24±0.08 -0.37±0.03 -0.90±0.01
>>> Pro nd -0.45±0.01 -0.85±0.05
>>> Ser -0.20±0.10 -0.43±0.09 -0.72±0.06
>>> Trp -0.15 -0.34 -0.69
>>> Tyr -0.27±0.11 -0.43±0.05 -0.86±0.04
>>> Ala -0.22±0.05 -0.42±0.04 -0.93±0.05
>>>
>>
>>
>> On 05/23/11 11:27 AM, Wayne Boucher wrote:
>>> Hello,
>>>
>>> Tim says that he has a script that can offset all referencing for a
>>> given
>>> isotope, if that is of any help.
>>>
>>> Wayne
>>>
>>> On Fri, 20 May 2011, Masooma Rasheed wrote:
>>>
>>>> Hi,
>>>> Is there any option in CCPNMR analysis (or maybe from another source a
>>>> script) to aid correction of carbon chemical shifts from perdeuterated
>>>> proteins for 2H-isotope effects?
>>>>
>>>> Thanks,
>>>> Masooma
>>>>
>>
--
Paul Driscoll
Group Leader
Division of Molecular Structure
MRC National Institute for Medical Research
Tel. +44 (0)20 8816 2061 / +44 (0)7876 777937
http://www.nimr.mrc.ac.uk/research/paul-driscoll
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