Hello,
Thanks for answer, after your suggestions I tried with Talos-N, but the
results weren't good because my protein isn't isotope labeling, so I
couldn't introduce Ca, CO, Cb or N chemical shifts.
best regards,
Celia
El 2020-05-08 12:03, Charles Schwieters escribió:
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
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