Hello,
I am having an issue exporting my shiftlist and noesy peak lists in
xeasy format for future use in CYANA. There is no actual program crash,
but the behaviour seems to be off (unless I am missing some type of
setting).
Here is the description of what I am doing:
Using format converter I go and export in xeasy format. I first export
the shiftlist, using the cyana format.
I then go to the peaks export menu, and export my peaklist as cyana
format, not using the original resonance names (this way resonances are
given the number they are assigned in the shiftlist).
At this point looking at the peak lists and shift lists there are a few
issues.
1) For the aromatic noesy peak lists, although in my project my peaks
are fully assigned, the carbon assignment is missing in the export lists.
2) This is a bit tricker, it seems that for my leucines, that the
CD1/CD2 and HD1 and HD2 carbons and protons are being swapped.
As an example:
Here is peak 231 from my peak list:
231 3.492 62.361 0.889 1 T 1.534e+05 0.00e+00 a 0 2018
2017 993 0
It is assigned to resonances 2018, 2017 and 993
The relevant resonances from my shift list:
993 0.803 0.009 QD1 1742
2017 62.379 0.043 CA 1803
2018 3.487 0.010 HA 1803
994 0.879 0.009 QD2 1742
As you can see, it looks like the indirect dimension assignment has been
'swapped' from 994 (what it should be, and what it is in the project) to
993. This happens for many peaks, and even for intramolecular peaks
where both the CD and HD resonances are swapped.
Also note: My project has 2 chains in it, (protein+peptide). I do not
see this behaviour for the peptide, only for the protein assignments.
I am running analysis 2.3, updated about a week ago.
Thanks! Let me know if there is any thing that I am setting wrong, or if
there is some way I can help troubleshoot this.
David
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