CheShift is a software for prediction of 13Cα and 13Cβ chemical shifts and validation of protein structures.
Python
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cheshift
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README.md

README.md

CheShift

CheShift (pronounced /tʃeʃɪft/) is a software for prediction of 13Cα and 13Cβ chemical shifts and validation of proteins structures. This repository contains a PyMOL plugin to run CheShift. The plugin is an stand alone version of CheShift-2 Web Server. For more information of the features of the plugin and how to install and use it please read the CheShift-plugin entry at the PyMOL Wiki.

CheShift uses data derived from the Neighbor-Dependent Ramachandran Distributions obtained by the Dunbrack Lab. This derived data is also released under the GPL license, with the permission of Professor Roland Dunbrack. The full NDRD data is released using a different license.

Citation

If you find this plugin (or the information contained in this repository) useful, please cite us.

Martin O.A. Arnautova Y.A. Icazatti A.A. Scheraga H.A. and Vila J.A. A Physics-Based Method to Validate and Repair Flaws in Protein Structures. Proc Natl Acad Sci USA 2013, vol. 110 16826-16831.