Description:NMR chemical shift-based structure prediction
Abstract:CS ROSETTA is a protocol which generates 3D models of proteins, using only the 13CA, 13CB, 13C’, 15N, 1HA and 1HN NMR chemical shifts as input. Based on these parameters, CS ROSETTA uses a SPARTA-based selection procedure to select a set of fragments from a fragment-library (where the chemical shifts and the 3D structure of the fragments are known). The fragments are assembled using the ROSETTA protocol. The generated models are rescored based on the difference between the back-calculated chemical shifts of the generated models and the input chemical shifts. For more information see our online web portal manual and tutorial available via www.wenmr.eu and/or consult the CS-Rosetta home page at: http://spin.niddk.nih.gov/bax/software/CSROSETTA/index.html.