. Author manuscript; available in PMC: 2015 Jul 20.

Published in final edited form as: Chem Rev. 2015 Jan 21;115(4):1702–1724. doi: 10.1021/cr500495x

Table 4.

His pKa values in deoxy Hb determined by NMR and calculated from several T-type crystal structures using minimized WHATIF structures, and absolute deviations (numbers in parentheses) of the calculated values from the experimental values.

Subunit	ResID	NMR	2DN2	4HHB	1BZ0	1RQ3	1XXT	1KD2
α	20	7.02	6.14 [0.88]	7.11 [0.09]	6.93 [0.09]	6.95 [0.07]	6.95 [0.07]	6.78 [0.24]
α	45	5.25	5.88 [0.63]	5.90 [0.65]	5.85 [0.60]	5.64 [0.39]	5.56 [0.31]	6.01 [0.76]
α	50	7.14	7.50 [0.36]	7.35 [0.21]	7.30 [0.16]	7.15 [0.00]	7.21 [0.07]	7.05 [0.09]
α	58		4.33	4.54	4.06	3.54	3.79	4.55
α	72	7.47	6.69 [0.78]	6.67 [0.80]	6.72 [0.75]	6.89 [0.59]	6.74 [0.73]	6.68 [0.80]
α	87		2.95	3.05	3.28	3.45	3.89	3.43
α	89	6.80	6.82 [0.02]	6.78 [0.02]	6.46 [0.34]	6.82 [0.02]	6.77 [0.03]	6.54 [0.26]
α	103		3.92	4.19	3.58	3.60	3.55	4.37
α	112	7.49	6.64 [0.85]	6.93 [0.56]	6.66 [0.83]	6.60 [0.89]	6.89 [0.60]	6.84 [0.65]
α	122		0.53	0.64	0.78	0.99	0.82	1.08
β	2	6.17	5.61 [0.56]	5.51 [0.66]	5.27 [0.90]	4.97 [1.20]	5.12 [1.05]	5.70 [0.47]
β	63		4.93	5.30	4.84	5.69	4.82	3.85
β	77	7.46	6.76 [0.70]	6.70 [0.76]	6.89 [0.57]	6.92 [0.54]	6.83 [0.63]	7.05 [0.41]
β	92		3.61	3.70	3.56	3.22	3.14	3.73
β	97	8.01	7.13 [0.88]	7.26 [0.75]	7.02 [0.99]	7.12 [0.89]	7.04 [0.97]	7.04 [0.97]
β	116	6.35	6.55 [0.20]	6.64 [0.29]	6.36 [0.01]	5.71 [0.64]	5.62 [0.73]	6.74 [0.39]
β	117	6.43	8.01 [1.58]	8.11 [1.68]	7.44 [1.01]	7.57 [1.14]	7.77 [1.34]	6.28 [0.15]
β	143	4.70	4.08 [0.62]	3.85 [0.85]	4.52 [0.19]	4.82 [0.12]	4.69 [0.02]	4.82 [0.12]
β	146	7.93	8.08 [0.15]	7.58 [0.35]	7.86 [0.07]	7.84 [0.09]	7.81 [0.12]	8.12 [0.19]
Max error			[1.58]	[1.68]	[1.01]	[1.20]	[1.34]	[0.97]
Ave. error			[0.63]	[0.59]	[0.50]	[0.51]	[0.51]	[0.42]