Hi Xplor Staff, I'm a newer user who's been attempting a refinement of a crystal structure of a protein using backbone chemical shifts and amide RDCs. I've had some success in getting the calculations to work using RDCs and backbone dihedral angle restraints predicted from TALOS, but I encountered an odd error when using trying to use the chemical shifts themselves as restraints via sparta. Here's a snippit of what I did. from spartaPotTools import create_SpartaPot cs = create_SpartaPot(name="cs", filename="shifts.txt", format="talos") potList.append(cs) When xplor hits the second line in that block of code, I get the following error:
SystemError: xplor-nih error: error reading restraint: selection resid 10 and name C must select one or two atoms This corresponds to the first line of data in my chemical shift file. I tried to work around it by using the convertRestraints function to convert the contents of the file into XPLOR format, then iterating through the keys of the dictionary, but I got essentially the same error. I don't think my file is formatted wrong, but it does start from the 10th residue of the structure file I loaded in. Not sure whether or not that could be the culprit. Any idea what I'm doing incorrectly? Thanks so much! -CJ ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
