Figure 1.
BEGR ensembles for p53TAD re-weighted against primary CA chemical shifts. For all panels the experimental values are shown with black bars, values for randomly selected structures are shown with gray bars, and the BEGR ensemble predictions are shown with red bars for panels a, c-e and blue bars for panel b. The mean squared errors (MSE) are shown to quantify the agreement between BEGR and experiment, and between random and experiment. (A) Secondary CA chemical shifts (CAΔδ) for BEGR ensembles of p53TAD re-weighted with using CA chemical shift data, (B) Secondary CA chemical shifts (CAΔδ) for BEGR ensembles of the P27A mutant re-weighted with using CA chemical shift data, (C) Secondary CA chemical shifts (CAΔδ) for BEGR ensembles of p53TAD re-weighted with using CA, CB and CO chemical shift data, (D) Secondary CB chemical shifts (CBΔδ) for BEGR ensembles of p53TAD re-weighted with using CA, CB and CO chemical shift data, (E) Secondary CO chemical shifts (COΔδ) for BEGR ensembles of p53TAD re-weighted with using CA, CB and CO chemical shift data.