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See message below from Tim. Wayne ---------- Forwarded message ---------- Date: Wed, 25 May 2011 12:03:17 +0100 (BST) From: Tim Stevens <[log in to unmask]> To: Wayne Boucher <[log in to unmask]> Subject: Re: 2H-isotope effects (fwd) Attached is a macro to make a new shift list by duplicating a selected one and subtracting (or adding) the residue specific 2H adjustments for backbone N, CA and CB resonances. If someone tells me it does the job I'll add it to the web site. T. > ---------- Forwarded message ---------- > Date: Mon, 23 May 2011 14:22:37 +0100 > From: Paul Driscoll <[log in to unmask]> > Reply-To: CcpNmr software mailing list <[log in to unmask]> > To: [log in to unmask] > Subject: Re: 2H-isotope effects > > 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 ------------------------------------------------------------------------------- Dr Tim Stevens Email: [log in to unmask] Department of Biochemistry [log in to unmask] University of Cambridge Phone: +44 1223 766018 (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.ccpn.ac.uk ------------------------------------------------------------------------------- ------ +NH3CH(CH(CH3)OH)C(O)NHCH(CH(CH3)CH2CH3)C(O)NHCH(CH2CH2SCH3)CO2- ------- -------------------------------------------------------------------------------