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Forward proton transfer (PTF), back proton transfer (PTB) and nucleophilic substitution (SN2) Gibbs free energies for HsGAPDH. ΔGsolv is in kcal mol−1.
| Cys |
Sec |
|
|---|---|---|
| ΔGsolv | ΔGsolv | |
| 1 | 0.00 | 0.00 |
| TS (1, 2CS) | 15.99 | 10.42 |
| 2CS | −4.45 | −5.08 |
| TS (2CS, 3) | 8.99 | 3.79 |
| 3 | −47.69 | −51.22 |
| ΔG‡ (PTF) | 15.99 | 10.42 |
| ΔG‡ (PTB) | 20.44 | 15.49 |
| ΔG‡ (SN2) | 13.44 | 8.86 |
