Dear all,
I have a problem with the export of my peaklist using the format converter with xeasy formate. It sometimes changes the CD1 and CD2 (or also QD1 or QD2) assignments. For example my residue 27 is a leucine. Now I found only one CD and I assigned it to CDa with CCPNMR. Now when I export it in the shift list it is called CD2 (and I have no assignment for CD1).
186 999.000 0.000 QD1 27
187 0.559 0.010 QD2 27
188 999.000 0.000 CD1 27
192 21.384 0.036 CD2 27
177 8.364 0.005 H 27
But when I export the peaklist where I have a peak assigned to H, CDa, HDa* it names it CD1 (and also QD1)
1111 8.368 21.382 0.549 1 T 1.335e+07 0.00e+00 a 0 177 188 186 0
Now of course when I do a structure calculation I have an error that the assignment can not be found. Is there a way to deal with that?
(I am using Analysis 2.3.1 with all the updates. And I selected non-stereospecific assignment.)
Kind regards,
Marielle
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