. Author manuscript; available in PMC: 2010 Jun 4.

Published in final edited form as: J Phys Chem B. 2009 Jun 4;113(22):7844–7850. doi: 10.1021/jp809412e

Table 1.

pK_a values for basic residues of OMTKY3 compared with the experimental and the NMR-calculated ones – no advanced nonpolar solvation energy term.

			without advanced nonpolar solution term

			SGB/OPLS			PBF/OPLS			PBF/PFF

	Expt.^a	NMR^a	pK_a	Err_exp	Err_nmr	pK_a	Err_exp	Err_nmr	pK_a	Err_exp	Err_nmr
Lys13	9.9	11.2	17.0	7.1	5.8	10.1	0.3	1.1	10.7	0.8	0.5
Arg21		12.8	11.4		1.4	11.9		0.9	26.7		13.9
Lys29	11.1	11.2	27.0	15.9	15.8	17.5	6.4	6.3	13.9	2.7	2.7
Lys34	10.1	11.7	17.3	7.1	5.6	10.1	0.0	1.6	13.8	3.7	2.1
His52	7.5	6.2	10.2	2.7	4.0	11.7	4.2	5.5	9.1	1.6	2.9
Lys55	11.1	11.3	16.0	4.9	4.7	10.1	1.0	1.2	11.1	0.0	0.2

avg. err.				6.5	6.2		2.1	2.8		3.8	3.7

Reference ⁶.