> We have a project that contains data for a protein in complex with a
> peptide and for comparison some fully assigned HSQC-spectra of the free
> protein that are assigned to a shiftlist different from all other
> spectra. However, we got ourselves into a state, where a couple of
> resonances ended up belonging to both shiftlists, which of course causes
> all sorts of trouble. I do not know how we managed to get into this
> state but it seems fairly difficult to sort this out, since I can't see
> how I could break the relationship of a resonance to one of the
> shiftlists without removing it from both (this is what the delete-button
> does in the browse resonances window).
Firstly deassign the offending peaks that are linked to resonances that
now have entries in both shift lists.
Then in the resonance browser select the appropriate shift list that you
want to remove resonances from and select [Delete Orphans]. This will
remove the shifts for the disconnected resonances in that shift list.
The resonances themselves will still exist if they are connected via
shifts to the other shift list. You have the option of deleting resonances
if they are left with no shifts in any shift list.
> I might be wrong, but to my mind there should be a strictly hierarchical
> relationship with resonances being children of their respective
> shiftlist. Thus the program shouldn't allow me to assign the same
> resonance to two different shiftlists.
No, it is absolutely essential that a resonance can have shifts in
different shift lists. Otherwise you couldn't follow a chemical shift
change during a temperature series or titration or whatever.
Resonances belong to NmrProjects, but there are separate Shift objects
that belong to distinct ShiftLists.
Generally we would recommend using only one resonance to represent the
observations of a given atom (or equivalent set), but have separate shifts
for different conditions.
T.
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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.pantonia.co.uk
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