> 1.) I have some spectra in my project that are apparently not linked to my
> Molecular System (MS1). When I use "Calculate constraints" to generate
> constraint sets then for unlinked ones I cannot "View Selected on
> Structure". How can I link an experiment to a molecular system so I can see
> these constraints on my structure?
I suspect that there's some initialisation missing in Analysis if the
experiment comes from outside.
Assuming that the experiment is assigned to something in the molSystem,
all you need do is assign one of its peaks to an atom of that system.
Even deassign then reassign should do the trick.
> 2.) When I run Shift Match Distance Constraints -> Test Shift Match there
> are 5 (very useful) buttons at the bottom in "View Peaks" (Assigned,
> Diagonal, Out of Range, Poor Merit and Unmatchable), would it be possible to
> have a 6th button for "Shift Matched" to accompany these?
Yes. Added and posted.
> 3.) Using Structure Viewer my protein is quite elongated and as such the
> ends of the protein extend beyond the ends of the viewer. Is there a way to
> move the structure relative to the viewer?
Yes, middle click + <CTRL>
> 4.) If I import a constraints table from an Aria run is there anyway of
> linking this back to the NOESY peaks it was generated from? This would help
> massively with analysis if I could easily find the peak the constraint
> originated from.
This is all sorted in ARIA 2.1, but I don't think you wanted to hear
that.
Also, if it helps, Analysis can do its own violation analysis.
Otherwise maybe Wim, or someone else, has achieved this...
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)
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