Figure 2.

LS model free S² Order parameters calculated using iRED, $S_{\text{iRED}}^2$, and internal correlation function, $S_{\mathrm{Ct}}^2$, for URM compared with experimental data, $S_{\exp }^2$. The black circle is from Simorellis and Flynns NMR experiments, the upper part red triangles are S² calculated from iRED using 10 ns blocks and the blue triangles are S² calculated using internal correlation function, and the low parts are the corresponding difference between simulation and experimental data. The inset shows a scatter plot of the experimental and simulation order parameters. The dashed line represents y = x curve, with intercept zero and slope 1.