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. Author manuscript; available in PMC: 2020 Oct 14.
Published in final edited form as: J Comput Aided Mol Des. 2020 Feb 12;34(5):561–573. doi: 10.1007/s10822-020-00280-7

Table 3a.

Epik microscopic pKas for SM07

Statej Statek pKj,k Std err ΔG°jk
2 12 5.14 1.47 ΔG°12,2 5.14
3 12 6.1 0.86 ΔG°12,3 6.1
4 12 13.77 0.73 ΔG°12,4 13.77
6 2 11.4 2.22 ΔG°6,2 −11.44
6 4 5.6 1.13 ΔG°6,4 −5.6
7 3 11.03 2.22 ΔG°7,3 −11.03
7 4 3.88 2.22 ΔG°7,4 −3.88
11 4 −0.47 0.92 ΔG°11,4 0.47
14 7 −2.17 2 ΔG°14,7 2.17

The standard error (Std err) is the value reported by the Epik calculations.