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. Author manuscript; available in PMC: 2017 Feb 24.
Published in final edited form as: Angew Chem Int Ed Engl. 2016 Jan 28;55(9):3117–3119. doi: 10.1002/anie.201511711

Figure 2.

Figure 2

Comparison of backbone N-H S2 order parameters obtained by L-MFA and MFA model-free analysis of the α-domain of ATPase (PDB 1QZM) based on NMR spin relaxation data computed from a 500 ns MD trajectory assuming a tumbling correlation time τc = 10 ns. An estimated τc = 9.87 ns based on the average R2/R1 ratio of residues in well-defined secondary structures was used for the L-MFA analysis. The inset shows a correlation plot of S2MFA vs. S2L-MFA with different τc values of 10 and 9.87 ns, respectively. The correlation coefficient between S2MFA and S2L-MFA is 1.00 and the RMS error is 0.012.