README

CH3Shift is a structure-based predictor of proton chemical shifts of protein side-chain methyl groups. The code is for both the stand-alone and server implementations of CH3Shift.

Please cite the following paper when using the code:

Sahakyan A.B., Vranken W.F., Cavalli A., Vendruscolo M. “Structure-Based Prediction of Methyl Chemical Shifts in Proteins”, J. Biomol. NMR, 50, 331-346, 2011.
http://dx.doi.org/10.1007/s10858-011-9524-2 

If using the structure validation report and Qcs scores of CH3Shift, also cite:

Sahakyan A.B., Cavalli A., Vranken W.F., Vendruscolo M. “Protein Structure Validation Using Side-Chain Chemical Shifts”, J. Phys. Chem. B, 116, 4754-4759, 2012.
http://dx.doi.org/10.1021/jp2122054 




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# License: You may redistribute this source code (or its components) and/or   #
#   modify/translate it under the terms of the GNU General Public License     #
#   as published by the Free Software Foundation; version 2 of the License    #
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# Aleksandr B. Sahakyan (C) 2009+ (aleksahak[at]cantab.net).                  #
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