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Statistics of the deviation of calculated pKa from the experimental dataset
| |pKaexp-pKacal| | Total (752) | Glu (258) | Asp (275) | His (111) | Lys (109) |
|---|---|---|---|---|---|
| >0.5 | 35% | 37% | 32% | 54% | 20% |
| >1.0 | 12% | 13% | 11% | 24% | 3% |
| >1.5 | 6% | 6% | 6% | 11% | --- |
| >2.0 | 3% | 2% | 4% | 6% | --- |
| >2.5 | --- | --- | 2% | 5% | --- |
| >3.0 | --- | --- | 1% | 3% | --- |
