Hello Celia-- It seems that it took 3 days for your email to cross the Straights of Florida. That's a pity.
> I am calculating the structure of a protein with Sparky. I already > have NOE restrictions, but I also want to introduce proton chemical > shift restrains. When using Xplor-NIH, most commonly, or at least as a first step, chemical shift values are used to generate torsion-angle restraints using the program Talos-N (https://spin.niddk.nih.gov/bax/software/TALOS-N/). The restraints are then used along with distance restraints in initial structure determination. A simple script for an initial calculation can be found in the file xplor-nih-tutorial-2018/gb1_simple/fold_nordc.py in this link: http://nmr.cit.nih.gov/xplor-nih/xplor-nih-tutorial.tgz Xplor-NIH also has a few explicit energy terms which can be used to refine directly against chemical shifts, including SpartaPot (based on Sparta) and CSPot (based on the CamShift algorithm), but I would first start with the standard approach for structure-determination in the above-mentioned fold script. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
