Table 1.
Observed versus calculated pKa values in ∆+PHS. pKa values for residues beyond 141 were not reported here, because their coordinates are not solved in most of the crystal structures used during this study. This includes the 3BDC structure used to calculate the data for this table.
| Residue | Experimental pKa32 |
Calculated pKa | Error (CPHMD) | Error (Null Model) |
|---|---|---|---|---|
| Asp-19 | 2.2 | 3.8 | 1.6 | 1.7 |
| Asp-21 | 6.5 | 5.4 | −1.1 | −2.7 |
| Asp-40 | 3.9 | 2.0 | −1.8 | 0.0 |
| Asp-77 | <2.2 | 0.8 | COR | <−1.7 |
| Asp-83 | <2.2 | 3.8 | COR | <−1.7 |
| Asp-95 | 2.2 | 3.4 | 1.3 | 1.7 |
| Glu-10 | 2.8 | 3.3 | 0.5 | 1.3 |
| Glu-43 | 4.3 | 3.8 | −0.6 | −0.2 |
| Glu-52 | 3.9 | 4.9 | 1.0 | 0.2 |
| Glu-57 | 3.5 | 4.4 | 0.9 | 0.6 |
| Glu-67 | 3.8 | 3.6 | −0.1 | 0.3 |
| Glu-73 | 3.3 | 2.4 | −0.9 | 0.8 |
| Glu-75 | 3.3 | 4.9 | 1.6 | 0.8 |
| Glu-101 | 3.8 | 3.5 | 0.3 | 0.3 |
| Glu-122 | 3.9 | 4.7 | 0.8 | 0.2 |
| Glu-129 | 3.8 | 4.4 | 0.7 | 0.4 |
| Glu-135 | 3.8 | 4.4 | 0.7 | 0.3 |