Hi Marie
>1.) Before importing the spectra, use Format Converter M:Process:Clean up
resonance application data, then select cyana and xeasy to remove all the
application data.
Whoops! I meant to say before "importing your shiftlist" not spectra. The
shift list to import being your "-final.prot".
Reading my first post back it wasnt very clear so here is a better(?)
description. I would recommend as the quickest way to sort your problem that
you delete the imported cyana shiftlist/peaklists and re-import.
1. In format converter go to "M:Process:Clean up resonance application data"
and select "cyana". Repeat this again but this time select "xeasy". This
step is the key.
2. In the directory where you did your Cyana run is a ".log" file, towards
the bottom of this file there is a list of swapped atoms, like this;
Atoms with consistent swapping in 20 or more structures:
TF gap # 1 5 10 15 20
28 VAL QG1 QG2 0.3426 20 ******************** swapped
37 MET HG2 HG3 0.6050 20 ******************** swapped
The ones marked "swapped" have been swapped (!) by cyana and it is these
shifts that are going to cause problems when you re-import the lists back
into Analysis. However, by swapping these in Analysis before the import it
is possible to keep everything synchronised.
3. So in this case, where the 37 MET Gamma protons are swapped go into
Analysis and using M:Assign:Resonances locate 37 Met. Then select HG2 and
click "Swap Prochiral"; this will make the HG2 into HG3 (and swap the HG3 to
HG2). For 27VAL you need to select HG1* and "swap prochiral" AND also CG1
and "swap prochiral", this will stop them getting mixed up. You need to do
this for all the swapped atoms in the list.
4. Then you can read in the shift list "xeasy-final.prot" and choose to
"link resonances"
5. Finally, you can read in the peak list "xeasy-cycle7.peaks" and choose to
"match resonances".
N.B. The swapping the resonances before importing the lists only works if
you do Step1, otherwise they will get swapped back.
Hope that helps.
Cheers
Ben
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