Dear Paul,
Indeed, the code is hardwired to compare only two dimensions. That could
be expanded, but it would take more than a couple of minutes to do in a
general way - the tricky bit would be to match the right peaks from the
two peak lists, depending on whether you go for shared assignment, or some
kind of position matching. Anyway, I doubt there is anything present for
now, unless some of you users have done it.
Regretfully,
Rasmus
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Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
On Wed, 28 Aug 2013, Paul Schanda wrote:
> Hello,
>
> I want to compare two sets of chemical shifts with/without ligand using 3D HNCA spectra.
> I tried using the "Data Analysis" -> "Shift Differences" function, but it seems that this works only in 2D.
> Is there a way to get this running in 3D? I would like to have the difference between the two spectra in terms of the sum of H+N+CA shifts (weighted according to the gyromagnetic ratios).
>
> Of course I could export the peak lists and do this comparison outside of Analysis, but that's less elegant, and I guess somebody has already compared two 3D spectra before in CCPN, so probably there's some function.
>
> thanks
>
> Paul
>
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