Table 2. RMS Difference, MAD, and Average S² Ratio ⟨S_MM²/S_NMR⟩ between MM and experimental order parameters in Figure 11^a.

	RMS S2		MAD S2		⟨SMM2/SNMR⟩
protein	AMBER	DDEC/ONETEP	AMBER	DDEC/ONETEP	AMBER	DDEC/ONETEP
1UBQ	0.060	0.053	0.040	0.040	1.03 ± 0.11	1.03 ± 0.13
1MHN	0.118	0.087	0.074	0.060	0.95 ± 0.17	1.01 ± 0.14
6LYT	0.065	0.047	0.043	0.034	0.99 ± 0.09	1.00 ± 0.06

^aThe agreement of the generalized order parameter with experiment is improved by using the DDEC/ONETEP protein-specific charges.