Figure 7: The experimental R1 andR2 relaxation parameters compared with proxies of the same quantities calculated from the MD simulations. In the case ofR1 , we plotted (in red) the function(2.7-2* RMSF/nm)/ms , where the RMSF is calculated from 1ns MD simulations starting from the sampled conformations. In the case ofR2 , we used as proxy the function(8.7-3* SASA/nm2)/ms .