FIGURE 4.

Correspondence of dynamic parameters measured by NMR and back-calculated from an MD trajectory. The square of the backbone order parameter (S² shown in the bottom panel), which provides information about the amplitude of the motion of NH bonds or CH bonds, can be calculated from measured experimental parameters T1, T2, and HetNOE (black dots in the bottom panel), and from the MD trajectories (red dots in the bottom panel). The resulting values, for both approaches, can be compared directly.