To date, interpretation of isotropic chemical shifts in structural terms is largely based on empirical correlations gained from the mining of protein chemical shifts deposited in the BMRB, in conjunction with the known corresponding 3D structures. Chemical-Shift-ROSETTA (CS-ROSETTA) is a robust protocol to exploit this relation for de novo protein structure generation, using as input parameters the 13CA, 13CB, 13C', 15N, 1HA and 1HN NMR chemical shifts. These shifts are generally available at the early stage of the traditional NMR structure determination procedure, prior to the collection and analysis of structural restraints. CS-ROSETTA utilizes chemical shift based selection of protein fragments from the PDB, in conjunction with Rosetta structure calculation.
Initialize enviroment (module add csrosetta) and run csrosetta.
Documentation is available on http://www.csrosetta.org/manual (http://spin.niddk.nih.gov/bax/software/CSROSETTA/index.html) of producer or locally in directory /software/rosetta-2.3.0/doc.
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