New CS-Rosetta python interface

Chemical-Shift-Rosetta (CS-Rosetta) is a set of tools that allow efficient use of NMR chemical shifts to perform de novo protein structure determination. Currently supported input data include backbone chemical shifts, supplemented by additional NMR-derived structural restraints (NOEs, RDCs, PREs, etc.). CS-Rosetta produces reliable structural ensembles from chemical shifts obtained using either supervised or, more recently, fully automated assignment strategies. To do this, CS-Rosetta performs a selection of protein backbone fragments from high-resolution structures the PDB, which are used in conjunction with Rosetta's high-resolution energy function to model the structures of proteins up to 35 kDa.

The different CS-Rosetta tools can be accessed by NMR scientists through a simple python interface. This site provides a detailed set of instructions, tutorials and comments on the use of the methods.

Computational Requirements

Typical RASREC and AutoNOE structure calculations require a computer cluster consisting of 200-2000 processors (or cores). However, they can be run on any Unix-based cluster with 16 or more parallel processors.

Download and Installation

1. Get the academic license for Rosetta at
2. Immediately, you will get the download link from Rosetta Commons by email.

3 Steps to a CS-Rosetta structure

Running CS-Rosetta is made simple by using the provided automatic setup tools from the CS-Rosetta Toolbox. Standard settings are provided and give good results in a broad range of cases.

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