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shAIC

shAIC predicts chemical shifts accurately for proteins based on their structure using a statistical approach summing local and long-range contributions applying Akaikes Information Criterion to optimally parameterize the method.

Version 1.0.0,  Jun 6. 2011

Welcome to the shAIC download and info page. shAIC will predict the chemical shifts for you for any protein structure or ensemble of structures. This could be useful for identifying assignment errors. shAIC optionally also compares with the observed chemical shifts and calculates an empirical chemical shift energy based on the agreement, where strutures with lower energy are more likely to be accurate. You may download shAIC on this page. Enjoy.
  Jakob T. Nielsen, Hamid R. Eghbalnia, and Niels Chr. Nielsen
Laboratory for Biomolecular NMR
Aarhus, Denmark.
Jun 6, 2011.


Licence

shAIC is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

When presenting work where shAIC was used please cite the JPNMRS paper (J. Nielsen, H. R. Eghbalnia, and N. C. Nielsen, Progr. Nucl. Magn. Reson. Spectrosc. (available online) xxx, xx-xx (2011)).

Installation and usage

Installation and usage of shAIC is described in the INSTALL.txt and README.txt in the shAIC download file archive along with an example directory.

Download

shAIC source (python script and data)
 
  Last update
Jun 9, 2011
by webmaster