Figure 1.

Structural and flexibility determinants of the NAF-1 protein in the His114:Nε protonated state. (A) Superposition of the main representative MD structure (cyan), as obtained by clusterization (see Section 2.3), with the corresponding X-ray structure (green, pdbID:4OO7). (B) Calculated N, H, Cα, and Cβ chemical shifts for monomers A (violet) and B (green) and corresponding experimental values. The differences were lower than the uncertainties associated with the root mean square error (error bars) of the program used for the chemical shift prediction (SHIFTX2⁴⁹). (C) Protein angular dispersion (PAD) values⁴⁷ overlaid on the experimental Debye–Waller factors.³¹ Monomers A and B are colored in red and in blue, respectively. Similar results were obtained for the other systems simulated here (see Section S2.2 and Figure S5).