. Author manuscript; available in PMC: 2012 Dec 1.

Published in final edited form as: Proteins. 2011 Oct 15;79(12):3276–3286. doi: 10.1002/prot.23195

Table 5.

Calculated and experimental pKa values of ∆+PHS mutants modeled from non-exact matches of amino acid sequences.

PDB	Mutation	Experimental pKa	Calculated pKa	Error (CPHMD)	Error (Null Model)	RMSD (Å)
1U9R	V66E²⁷	8.9	8.2	−0.7	−4.8	1.1162
2OXP	V66D⁴⁷	8.8	7.5	−1.3	−4.7	1.0719
2OEO	I92D⁴⁸	7.5	7.5	0.0	−3.4	1.4566