II.
RMS Errors of Predicted pKa Values Against Experimental Values for Residues Located in Different Regions of the Δ+PHS Protein (Exterior Residues) and Δ+PHS Mutants (Interior Residues)31
| Surface | Interior | |
|---|---|---|
| All residues | 1.23 | 2.42 |
| Aspartates | 1.22 | 2.59 |
| Glutamates | 1.23 | 0.90 |
| Lysines | – | 3.12 |
Errors are computed with zero error if the predicted pKa falls within the bounds of experimental pKa with limiting values. Residues that do not incur transitions (ASP21 and L37D) are omitted from this calculation.