> hello, again. got some more questions about assignment regarding
> NOE's. what would be the consequence of assigning multiple, unrelated
> resonances to a single peakDim? i.e. in the case of an ambiguous NOE
> peak assignment, could i assign all possibilities to a peak?
This is allowed and certainly what you would want to do under some
circumstances. However, you must be careful because assigning resonances
to peak dims causes a recalculation of the resonance's chemical shift
value. If you have an incorrect resonance with a shift at the edge if your
assignment tolerance its shift will be dragged towards the peakDim value.
This might not only drag the resonance away from the peaks it really
should be assigned to, but you also also run the risk of moving into the
range of yet more inappropriate peaks which could further distort the
shift. In the worst case the shift would just represent the average of
whole bunch of unrelated peaks.
In a future version of Analysis it will be possible to weight spectra to
determine how much each contributes to a resonance's shift. So, you could
set the weighting of your NOESY to zero so that the shifts aren't changed
by your ambiguous assignments.
> and, in relation to this, how do i then generate restraints from NOE
> assignment? is it a case of exporting the peakList and running connect
> or can analysis handle it?
For the moment you'll have to export.
I am currently writing the modules to create distance constraints from
within Analysis. I am also providing functionality equivalent to AZARA's
connect - here ambiguity will only be reflected in the constraint list
items. This _might_ be ready for the next release.
Tim
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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 766022 (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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