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. 2019 Aug 13;6:64. doi: 10.3389/fmolb.2019.00064

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ForceBalance-SAS improves agreement with NMR chemical shift observables for the PaaA2 ensemble. (A–D) Panels highlight the comparison between the average experimental (x-axis) chemical shift vs. predicted (y-axis) chemical shift values for N, C^α, C, and C^β atoms, respectively. Predictions from the optimized FF (blue dots) are compared with the original FF (red dots) simulations along with the R² value for the fits (shown as black lines). Error bars are not highlighted for clarity.