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 obtained using the 4D-CHAINS algorithm [1]. To do this, CS-Rosetta performs a selection of protein backbone fragments from high-resolution structures the PDB [2], which are used in conjunction with Rosetta's high-resolution energy function to model the structures of proteins up to 35 kDa. More recent approaches also allow modeling of symmetric oligomeric complexes [3].

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.


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