Figure 2.

Calculated (lines) and experimental (grey bars) NMR Paramagnetic Relaxation Enhancement (PRE) effects induced by paramagnetic spin labelling at residues D7, E28, A39, and D61 of p53-TAD. Red and green traces were calculated from an independent control and folding REST2 simulations of p53-TAD in a99SB-disp, respectively, to evaluate the level of convergence. Control and folding simulations were initiated from helical and fully unstructured structures, respectively, and the length of REST2 simulations were 1 μs per replica. This figure was adapted from [99]. See [99] for details on the simulation and analysis.