Figure 4.

NAc-ORF6_CTRcis-P57 and trans-P57 subensembles predicted by the a03ws run 1 SAXS BME reweighted metadynamic simulation have very similar profiles. (A) R_g probability distributions were calculated using kernel density estimates to compare the cis-P57 (pink) and trans-P57 (green) conformational subensembles. The associated error represents the standard deviation between the first and second halves of the analyzed trajectory. The experimental SAXS data and error (standard deviation from the Guinier analysis) are shown in gray. (B) Ensemble-averaged C^α minimum distance contact maps for the cis-P57 (pink) and trans-P57 (green) conformations. Color intensity represents the probability of a contact between residues, with white indicating no contact, and increasing color intensity suggesting higher contact probabilities. (C) Secondary structure populations for all residues in the cis-P57 (pink) and the trans-P57 (green) conformations based on SAXS BME statistical weights. Coil populations are represented by solid lines and α-helical populations by dashed lines. β-strand represents less than 0.5% of the population for each residue so was not included. Error bars (black) represent the standard deviation between the first and second halves of the analyzed trajectory. (D) Consistency of the ¹H^N and ¹⁵N cis-P57 and trans-P57 ORF6_CTR experimental chemical shifts with the predicted chemical shifts from the reweighted NAc-ORF6_CTR a03ws run 1 ensemble. The error in CamShift (silver) is shown. The standard deviation for predicted chemical shifts between the first and second halves of the analyzed trajectory were also plotted but are too small to see. See the supporting material for the a03ws run 2 and C36m analysis.