Table 4. Calculated Uncharging Free Energies of Side Chains in the Tripeptides (kJ/mol) via TI, LRA, and TPF and Their Absolute Differences (ΔΔGQ>NLRA–TI and ΔΔGQ>N)a.
| a.a. | ΔGQ>NTI | ΔGQ>NIRA | ΔΔGQ>NLRA–TI | ΔGQ>NTPF | ΔΔGQ>NTPF–TI | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| arg | 217.0 | ± | 0.1 | 230.8 | ± | 0.1 | 13.8 | 222.5 | ± | 0.3 | 5.5 |
| asn | 252.0 | ± | 0.1 | 263.8 | ± | 0.1 | 11.9 | 253.9 | ± | 0.1 | 1.9 |
| asp | 415.9 | ± | 0.2 | 437.3 | ± | 0.1 | 21.5 | 416.9 | ± | 0.5 | 1.1 |
| cys | 18.3 | ± | 0.03 | 21.0 | ± | 0.03 | 2.7 | 18.7 | ± | 0.04 | 0.4 |
| gln | 268.2 | ± | 0.1 | 284.6 | ± | 0.1 | 16.5 | 274.3 | ± | 0.1 | 6.2 |
| glu | 406.1 | ± | 0.2 | 425.8 | ± | 0.1 | 19.7 | 407.1 | ± | 0.5 | 1.0 |
| hisa | 29.3 | ± | 0.1 | 40.0 | ± | 0.1 | 10.7 | 32.2 | ± | 0.1 | 2.8 |
| hisb | 60.9 | ± | 0.1 | 71.8 | ± | 0.1 | 10.9 | 64.0 | ± | 0.1 | 3.1 |
| lysh | 250.4 | ± | 0.1 | 264.4 | ± | 0.1 | 14.0 | 258.5 | ± | 0.4 | 8.1 |
| met | 12.6 | ± | 0.04 | 15.1 | ± | 0.03 | 2.6 | 12.7 | ± | 0.04 | 0.1 |
| phe | 0.6 | ± | 0.03 | 2.4 | ± | 0.02 | 1.7 | 1.0 | ± | 0.03 | 0.3 |
| ser | 44.4 | ± | 0.1 | 53.5 | ± | 0.04 | 9.1 | 46.2 | ± | 0.1 | 1.7 |
| thr | 44.0 | ± | 0.1 | 51.9 | ± | 0.04 | 7.9 | 45.4 | ± | 0.1 | 1.4 |
| trp | 53.0 | ± | 0.1 | 57.6 | ± | 0.04 | 4.6 | 54.1 | ± | 0.1 | 1.1 |
| tyr | 97.9 | ± | 0.1 | 108.0 | ± | 0.05 | 10.1 | 100.8 | ± | 0.1 | 2.9 |
| RMSE | 12.0 | 3.4 | |||||||||
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.