We are giving a lecture to Master students on assignment and structure calculation with CCPNMR / CYANA using the prion domain of HETs as example and are therefore looking for a easy/streamlined/presentable workflow.
I tried exporting the chemical shifts for TALOS using the Format Converter and noticed that TALOS (we used the webserver at http://haddock.chem.uu.nl/enmr/services/TALOS/ ) does not accept the file that CCPN exported.
I think the problem is that the prion domain contains residues 218-289 and therefore also only those residues are in the CCPN project. Talos then reads the sequence thinking it is 1-72 and then doesn't find any machting chemical shifts.
The problem can be avoided when specifying during the export to renumber the shifts to 1-72 but then the created dihedral angle restraints (DYANA .aco file) cannot be imported back into CCPN (linking the existing resonances 218-289 fails).
I know that the problem can be circumvented by writing a short renumbering script to run between CCPN and TALOS or by manually inserting either the full 1-289 sequence or 217 dummy residues and the 218-289 sequence into the TALOS but I would prefer to not have to use "ugly" steps in the lecture.
Maybe as a further step, it might be relatively easy to automate exporting of chemical shifts in TALOS format, submitting to the server and reimporting into CCPN (as an alternative to DANGLE)
Matthias
By the way: We have a somewhat representative set of SSNMR spectra and corresponding CCPN projects at different stages of assignment and structure calculation. Since the results are all published they might be useful as a test / tutorial case. Please contact us if you are interested.
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