Table 1.

Comparison of pK_a values, hill coefficients, and p-values obtained from ¹H NMR experiments and CpHMD simulations. Standard deviations are shown in parantheses. For pK_aAVG, standard deviations were obtained by splitting each simulation trajectory into three 20 ns sub-trajectories.

		NMR			Constant pH MD
		pKa, HH	Hill Coeff.	p-value	pKaAVG	pKaHH	Hill Coeff.	p-value
MII	His9	6.61	1.22	0.84	6.54 (0.08)	6.63	0.9	0.93
	Glu11	---	---	---	4.31 (0.03)	4.28	0.95	0.81
	His12	6.52	0.82	0.74	6.74 (0.05)	6.83	0.88	0.85
MII-E11A	His9	6.48	0.82	0.85	6.24 (0.24)	5.83	0.95	0.89
	His12	6.80	0.84	0.84	6.39 (0.11)	6.15	1.19	0.66
MII-N5R:E11A:H12K	His9	5.77	0.87	0.92	5.99 (0.32)	5.94	0.98	0.94
	Lys12	---	---	---	10.23 (0.07)	10.17	0.98	0.79
	MAD	---	---	---	0.2 (0.1)	0.4 (0.3)