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ORB, a Homology-Based Program for the Prediction of Protein NMR Chemical Shifts

Gronwald, Wolfram ; Boyko, R. F. ; Sönnichsen, F. ; Wishart, D. S. ; Sykes, B. D.



Abstract

A computer program (ORB) has been developed to predict 1H,13C and 15N NMR chemical shifts of previouslyunassigned proteins. The program makes use of the information contained in achemical shift database of previously assigned proteins supplemented by astatistically derived averaged chemical shift database in which the shifts arecategorized according to their residue, atom and secondary structure ...

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