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. Author manuscript; available in PMC: 2019 Feb 1.
Published in final edited form as: J Biomol Struct Dyn. 2017 Feb 24;36(3):561–574. doi: 10.1080/07391102.2017.1288169

Table 3.

Accuracy of the pKa predictions for a set of 297 ionizable groups from 34 proteins a

Accuracy
(pKa units)		 ASP GLU HIS TYR LYS
< 0.5 53 (61%) 48 (56%) 23 (42%) 12 (43%) 26 (63%)
< 1.0 81 (92%) 76 (88%) 43 (78%) 14 (53%) 38 (93%)
< 1.5 84 (96%) 84 (96%) 52 (94%) 23 (85%) 39 (94%)
< 2.0 86 (98%) 85 (98%) 54 (98%) 25 (93%) 41 (100%)
< 2.5 88 (100%) 86 (100%) 55 (100%) 27 (100%) 41 (100%)
a

Data from Table S1 (of SM). In each row we listed the total number of residues and, in parenthesis, the percentage over all same-type of residue with an accuracy (of the pKa prediction) given by the first column (data from Table S1 of SM).