Table 1.
NMR | Constant pH MD | |||||||
---|---|---|---|---|---|---|---|---|
pKa, HH | Hill Coeff. | p-value | pKaAVG | pKaHH | Hill Coeff. | p-value | ||
MII | His9 | 6.61 | 1.22 | 0.84 | 6.54 (0.08) | 6.63 | 0.9 | 0.93 |
Glu11 | --- | --- | --- | 4.31 (0.03) | 4.28 | 0.95 | 0.81 | |
His12 | 6.52 | 0.82 | 0.74 | 6.74 (0.05) | 6.83 | 0.88 | 0.85 | |
| ||||||||
MII-E11A | His9 | 6.48 | 0.82 | 0.85 | 6.24 (0.24) | 5.83 | 0.95 | 0.89 |
His12 | 6.80 | 0.84 | 0.84 | 6.39 (0.11) | 6.15 | 1.19 | 0.66 | |
| ||||||||
MII-N5R:E11A:H12K | His9 | 5.77 | 0.87 | 0.92 | 5.99 (0.32) | 5.94 | 0.98 | 0.94 |
Lys12 | --- | --- | --- | 10.23 (0.07) | 10.17 | 0.98 | 0.79 | |
| ||||||||
MAD | --- | --- | --- | 0.2 (0.1) | 0.4 (0.3) |