Hello,
Analysis lets you re-reference one peak at a time, but not all peaks with
the same assignment. That could be added but it sounds pretty dangerous
to me. And if the samples were recorded in way different conditions then
presumably the positions should be different from peak to peak (in
Analysis this would mean that the experiments use different shift lists).
(If the experiment referencing is wrong then that is another matter.)
If you want to re-reference peak A to peak B then you first select A and
then B (with shift click, so that they are both selected). Then right
mouse click Peak --> Re-reference to this peak. If you don't want a
specific dimension to be moved then in the dialog that pops up click on
the relevant cell in the Fixed Dim column and change the value to None.
Wayne
On Wed, 3 Oct 2012, Tom Carruthers wrote:
> Sure, this was the hack I was going to use, but I was hoping that there may be a slightly more
> elegant way than manually going through and editing each one.
>
> I also have since noticed that the issue resided with the fact that the shift list was defined
> to be different from the imported resonance list. Now the HSQC will update the resonance list
> before I generate the peak lists for NOESY/TOCSY. However, this still doesn't quite do what I
> was after (it's better but not perfect).
>
> My supervisor (still an XEASY user) says that the equivalent command to what I am after in
> XEASY is [mr].
>
> From the XEASY manual:
> Move a reference peak and all peaks with the same assignment. First, the reference
> peak to be moved must be selected by clicking the left mouse button close to its
> picked position. The selected reference peak is indicated by a circle drawn around
> it. Once this is done, the new position can be defined by pressing the left mouse
> button. The reference peak is then moved to the new position. If the peak is
> assigned, the new position and the folding define the chemical shifts of the
> corresponding atoms. All peaks assigned to these atoms are moved onto this shift.
> Since the positions of the picked peaks are adjusted in all dimensions, it is
> important that the spectrum is carefully calibrated. Folding is handled as follows:
> the shifts of the reference peak are unfolded to calculate the unfolded chemical
> shifts of the atoms, the shifts of the peaks with the same assignment are then set
> to these unfolded shifts and subsequently the peaks are again folded into the
> spectrum.
>
>
> Cheers,
>
> Tom
>
>
> On 3/10/12 12:33 PM, Vitaliy Gorbatyuk wrote:
> Can not you instead correct amide shifts in BMRB file, then import them and create
> peak lists using this corrected shift list...
>
> > Date: Wed, 3 Oct 2012 01:57:37 +0100
> > From: [log in to unmask]
> > Subject: Re: Shifting peaks
> > To: [log in to unmask]
> >
> > Hi,
> >
> > I asked this question before, but perhaps it didn't get sent or I was too vague
> or it is so blatently obvious that I should have been able to find it myself.
> Hopefully with clarification someone might know what I am talking about and take
> pitty on me...
> >
> > I have measured a series of spectra of a protein. There are assignments on the
> BMRB and I have been able to create a synthetic shift list for my spectra from an
> import. I have corrected the 15N-HSQC peaks to line up with my sample, some of
> which have significant changes in chemical shift due to the different conditions of
> my sample.
> >
> > Now before I start trying to shift all the peaks in my other spectra (NOESY,
> TOCSY, HNCA, HNCACB, etc.), is there a way to 'correct' just the nitrogen and amide
> proton shifts of the synthetic lists that I generate so I can reduce the amount of
> searching I have to do?
> >
> > Kind regards,
> >
> > Tom Carruthers
>
>
> --
> Thomas J Carruthers
> PhD Candidate
>
> Biological NMR Research Group
> Research School of Chemistry
> Australian National University
> Science Road, Acton
> ACT, 0200
> Australia
>
> e: [log in to unmask]
> p: +61 2 612 56506
>
>
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