Supplementary Figure 3: Validation of all-atom simulations of FUS120-163.
From: Molecular interactions underlying liquid−liquid phase separation of the FUS low-complexity domain
A) Comparison of experimental dispersed FUS LC and simulated NMR parameters. The simulated dataset is qualitatively similar to the experimental NMR observables, indicating that the all-atom simulation is capturing the molecular details of the 120-163 region. Differences in the N-terminal region between the simulation and experimental dataset arise from the use of a short 44 residue fragment in the simulation. As a result, the N-terminus of the simulated fragment is free to move, while the same region in the experimental dataset is constrained due to being in the middle of the chain. Simulation data are plotted as mean ± s.e.m of n=5 equal divisions of the total data. B) Comparison of secondary shifts between experimental dispersed FUS LC and simulated datasets. Simulation data are plotted as mean ± s.e.m of n=5 equal divisions of the total data. Experimental data are plotted as mean ± estimated uncertainty in peak position. C) Starting configurations of the two-chain simulation of the 120-163 region. This diverse array of configurations was used to avoid bias in the resulting conformations.
