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RFAC, a program for automated NMR R-factor estimation

Gronwald, W. ; Kirchhöfer, R. ; Görler, A. ; Kremer, W. ; Ganslmeier, B. ; Neidig, K.-P. ; Kalbitzer, Hans Robert


A computer program (RFAC) has been developed, which allows the automated estimation of residual indices (R-factors) for protein NMR structures and gives a reliable measure for the quality of the structures. The R-factor calculation is based on the comparison of experimental and simulated 1H NOESY NMR spectra. The approach comprises an automatic peak picking and a Bayesian analysis of the data, ...


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