Table 1. Effect of structural ensemble sampled from MD simulation trajectory.

SH3 Domain	Single Conformation*	Best Conformation	Multiple Conformations
ABP1	0.32±0.03	0.37	0.39
Amphyphisin	0.33±0.13	0.53	0.43
Endophilin	0.41±0.06	0.48	0.53
MYO5	0.23±0.10	0.33	0.36
RVS167	0.31±0.07	0.44	0.38
SHO1	0.35±0.05	0.42	0.43
LSB3	0.57±0.06	0.65	0.65
YSC84	0.34±0.16	0.55	0.47

The Pearson's correlation coefficients between the predicted binding energies and SPOT data are shown.

*Average correlation coefficient of 11 conformations.