Figure 6. Structure of the CytR^N excited state calculated chemical shifts and RDCs.

A) Composite chemical shift and Rosetta energy score of structures plotted against the RMSD of each structure to the lowest energy structure. B) Overlay of the cartoon representations of the 10 structures with the lowest energy. Comparison between the experimental (red bars) and predicted ¹Hα chemical shifts (yellow circles) for the CytR^N excited state shown as a function of residues (C) and as a correlation plot (D). Predictions were done using Sparta+ on the lowest energy structure. Error bars are uncertainties in residue-specific chemical shift predictions from Sparta+. E) Overlay of the CytR^N excited state calculated without (green) and with (red) ¹Hα chemical shifts. F,G) A comparison of the same experimental data as in panels (C) and (D) with predictions made using Sparta+ (84) on the lowest energy structure calculated without using input ¹Hα chemical shifts (52).