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. Author manuscript; available in PMC: 2014 Jun 1.
Published in final edited form as: J Biomol NMR. 2013 Apr 23;56(2):125–137. doi: 10.1007/s10858-013-9729-7

Fig. 3.

Fig. 3

(a) Normalized population distribution of the Bax regression slopes(Zweckstetter and Bax 2000) indicating the quality of fitting between the experimental backbone NH(1DNH) RDC constraints with those calculated for ensembles of structures from NOE+RDC-restrained MD and QM/MD simulations (MRD-NMR structural ensemble), NOE-restrained MD simulations and unrestrained MD simulations of Zn(II)-CzrA. A higher regression slope indicates a better fit to the data. (b) Normalized population distributions of calculated NH(1DNH) RDC-deviations from experimentally determined values for the ensemble of structures from unrestrained MD simulations, NOE restrained MD simulations, and NOE + RDC restrained MD simulations of Zn(II)-CzrA