Table 1. Calculated Uncharging Free Energies of Side Chain Analogues (kJ/mol) via TI, LRA, and TPF and Their Absolute Differences (ΔΔGQ>NLRA–TI and ΔΔGQ>N)a.
| a.a. | ΔGQ>NTI | ΔGQ>NLRA | ΔΔGQ>NLRA–TI | ΔGQ>NTPF | ΔΔGQ>NTPF–TI | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| arg | 138.9 | ± | 0.3 | 152.6 | ± | 0.1 | 13.8 | 144.0 | ± | 0.2 | 5.1 |
| asn | 52.1 | ± | 0.2 | 64.8 | ± | 0.04 | 12.7 | 54.0 | ± | 0.1 | 1.9 |
| asp | 338.6 | ± | 0.4 | 359.2 | ± | 0.1 | 20.6 | 339.5 | ± | 0.3 | 0.9 |
| cys | 10.2 | ± | 0.1 | 12.7 | ± | 0.02 | 2.5 | 10.4 | ± | 0.03 | 0.2 |
| gln | 51.8 | ± | 0.2 | 64.9 | ± | 0.04 | 13.1 | 54.3 | ± | 0.1 | 2.5 |
| glu | 337.7 | ± | 0.4 | 356.9 | ± | 0.1 | 19.2 | 339.2 | ± | 0.3 | 1.5 |
| hisa | 51.5 | ± | 0.2 | 61.9 | ± | 0.1 | 10.4 | 54.2 | ± | 0.3 | 2.8 |
| hisb | 66.3 | ± | 0.2 | 76.0 | ± | 0.04 | 9.7 | 68.6 | ± | 0.1 | 2.3 |
| lys | 178.4 | ± | 0.3 | 192.0 | ± | 0.1 | 13.7 | 187.3 | ± | 0.3 | 8.9 |
| met | 14.7 | ± | 0.1 | 17.4 | ± | 0.02 | 2.8 | 14.9 | ± | 0.03 | 0.2 |
| phe | 9.0 | ± | 0.1 | 10.7 | ± | 0.02 | 1.8 | 9.3 | ± | 0.02 | 0.3 |
| ser | 29.5 | ± | 0.1 | 40.4 | ± | 0.03 | 10.8 | 32.5 | ± | 0.1 | 3.0 |
| thr | 28.6 | ± | 0.1 | 39.3 | ± | 0.03 | 10.7 | 31.7 | ± | 0.1 | 3.1 |
| trp | 32.1 | ± | 0.1 | 35.9 | ± | 0.03 | 3.8 | 32.7 | ± | 0.1 | 0.6 |
| tyr | 32.5 | ± | 0.1 | 43.0 | ± | 0.03 | 10.5 | 35.9 | ± | 0.1 | 3.4 |
| RMSE | 11.8 | 3.3 | |||||||||
a
Statistical error estimates are obtained from 1000 bootstrap replicates on the original data. The root mean square error (RMSE) is computed between TI and LRA and between TI and TPF.