. 2014 Jun 3;10(7):2738–2750. doi: 10.1021/ct500175m

Table 4. Calculated pK_a Values of Histidine in Explicit Water.

titratable residue	estimated pK_a	std. dev.	experimental pK_a
His-δ	6.33	0.016	6.5
His-ε	7.20	0.132	7.1
His-all	6.24	0.033	6.4

Table 4. Calculated pKa Values of Histidine in Explicit Water.