. Author manuscript; available in PMC: 2021 Oct 29.

Published in final edited form as: J Phys Chem B. 2020 Oct 20;124(43):9505–9512. doi: 10.1021/acs.jpcb.0c07545

Table 1:

Root-mean-squared deviation (RMSD) of simulated ΔδC_α – ΔδC_β (in ppm) from NMR ¹³C chemical shifts of three IDPs for ff99SBws, modified ff99SBws variants (S,T,ST,TQ,STQ) (this study), and ff99SB-disp.

	FUS_0–43	TDP-43_310–350	RNA Pol II_1927–1970
ff99SBws	0.90 ± 0.11	0.64 ± 0.09	0.68 ± 0.11
ff99SB-disp	0.90 ± 0.11	0.78 ± 0.07	0.74 ± 0.11
ff99SBws-S	0.86 ± 0.10
ff99SBws-T	0.98 ± 0.13
ff99SBws-ST	0.64 ± 0.07	0.71 ± 0.08	0.74 ± 0.08
ff99SBws-TQ	0.62 ± 0.08	0.66 ± 0.06	0.71 ± 0.10
ff99SBws-STQ	0.54 ± 0.07	0.51 ± 0.04	0.74 ± 0.08