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
>>>
>
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