FIGURE 4.

FFLJbb MD ensemble reweighted using NMR data. (A) Agreement with experimental data measured as ${\mathcal{X}}^2$ before (blue bars) and after reweighting (gray bars). (B) Population of rotameric states for each residue: α gauche⁻, δ in C2′-endo, and ζ in gauche⁻ conformation, as indicated. (C) Cluster populations before and after NMR reweighting. The two bars in all panels indicate averages calculated over two independent simulations. Representative three-dimensional structures are shown next to each bar. Nucleotides that deviate from the canonical A-form conformations are shown in red.