Table 2.
with advanced nonpolar solution term | |||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SGB/OPLS | PBF/OPLS | PBF/PFF | |||||||||||
Expt.a | NMRa | pKa | Errexp | Errnmr | pKa | Errexp | Errnmr | pKa | Errexp | Errnmr | |||
Lys13 | 9.9 | 11.2 | 16.7 | 6.9 | 5.5 | 9.0 | 0.8 | 2.2 | 10.4 | 0.5 | 0.8 | ||
Arg21 | 12.8 | 15.0 | 2.2 | 12.4 | 0.4 | 12.3 | 0.5 | ||||||
Lys29 | 11.1 | 11.2 | 23.4 | 12.3 | 12.2 | 17.2 | 6.0 | 6.0 | 12.9 | 1.7 | 1.7 | ||
Lys34 | 10.1 | 11.7 | 16.3 | 6.2 | 4.6 | 9.9 | 0.3 | 1.8 | 9.9 | 0.3 | 1.8 | ||
His52 | 7.5 | 6.2 | 11.8 | 4.3 | 5.6 | 11.2 | 3.7 | 5.0 | 7.6 | 0.1 | 1.4 | ||
Lys55 | 11.1 | 11.3 | 15.7 | 4.6 | 4.4 | 9.5 | 1.6 | 1.8 | 10.1 | 1.0 | 1.2 | ||
avg. err. | 6.1 | 5.8 | 2.2 | 2.9 | 0.7 | 1.2 |
Reference 6.