. 2015 Jun 1;11(7):3499–3509. doi: 10.1021/acs.jctc.5b00356

Table 3. Results of Aqueous Phase Simulations for Ubiquitin and GB3 with OPLS-AA, OPLS-AA/L, and OPLS-AA/M.

	backbone couplings 1997 RMSD^a^,^b	backbone couplings 2007 RMSD^a^,^c	³J(H_α,H_β) RMSD^a	³J(C′,C_ϒ) RMSD^a	methyl C_ϒ couplings RMSD^a	RMSD overall^a^,^d
Ubiquitin
OPLS-AA	0.84 ± 0.02	1.02 ± 0.04	3.26 ± 0.08	1.43 ± 0.01	0.91 ± 0.05	1.84 ± 0.03
OPLS-AA/L	0.71 ± 0.03	0.89 ± 0.03	3.10 ± 0.05	1.14 ± 0.03	0.64 ± 0.02	1.70 ± 0.01
OPLS-AA/M	0.59 ± 0.02	0.74 ± 0.04	1.88 ± 0.12	0.85 ± 0.04	0.43 ± 0.07	1.12 ± 0.06
GB3
OPLS-AA	0.90 ± 0.02	0.91 ± 0.02	3.71 ± 0.09		0.68 ± 0.04	1.46 ± 0.01
OPLS-AA/L	1.11 ± 0.10	1.04 ± 0.11	3.38 ± 0.08		0.90 ± 0.04	1.46 ± 0.06
OPLS-AA/M	0.87 ± 0.03	0.81 ± 0.02	1.52 ± 0.13		0.80 ± 0.06	0.91 ± 0.04

RMSD values in Hertz.

Calculated with the Karplus parameters from ref (43).

Calculated with the Karplus parameters from ref (46).

Using the backbone couplings calculated with the Karplus parameters from ref (46).