Taken from M. K. Kesharwani, A. Karton and J. M. L. Martin, J. Chem. Theory Comput., 2016, 12, 444-454.
All values are in kcal/mol.
For each reaction, the relevant systems' names, the stoichiometry and the reference value are given.
The systems' names refer to the geometry files.
Negative values in the stoichiometry columns refer to reactants, positive values to products.
Example for reaction 1: -1 x (Total Energy of "ALA_xag") + 1 x (Total Energy of "ALA_xac") = 1.169
| # | Systems | Stoichiometry | Ref. | ||
|---|---|---|---|---|---|
| 1 | ALA_xag | ALA_xac | -1 | 1 | 1.169 |
| 2 | ALA_xag | ALA_xak | -1 | 1 | 3.049 |
| 3 | ALA_xag | ALA_xai | -1 | 1 | 3.319 |
| 4 | ALA_xag | ALA_xab | -1 | 1 | 5.044 |
| 5 | ARG_xci | ARG_xak | -1 | 1 | 1.576 |
| 6 | ARG_xci | ARG_xbv | -1 | 1 | 2.529 |
| 7 | ARG_xci | ARG_xbx | -1 | 1 | 2.800 |
| 8 | ARG_xci | ARG_xby | -1 | 1 | 6.459 |
| 9 | ASN_xaf | ASN_xaj | -1 | 1 | 0.388 |
| 10 | ASN_xaf | ASN_xae | -1 | 1 | 4.109 |
| 11 | ASN_xaf | ASN_xab | -1 | 1 | 4.760 |
| 12 | ASN_xaf | ASN_xah | -1 | 1 | 6.532 |
| 13 | ASP_xaz | ASP_xad | -1 | 1 | 0.157 |
| 14 | ASP_xaz | ASP_xay | -1 | 1 | 1.974 |
| 15 | ASP_xaz | ASP_xau | -1 | 1 | 2.897 |
| 16 | ASP_xaz | ASP_xbc | -1 | 1 | 3.113 |
| 17 | CYS_xai | CYS_xah | -1 | 1 | 0.277 |
| 18 | CYS_xai | CYS_xag | -1 | 1 | 0.979 |
| 19 | CYS_xai | CYS_xao | -1 | 1 | 0.992 |
| 20 | CYS_xai | CYS_xal | -1 | 1 | 2.373 |
| 21 | GLN_xai | GLN_xan | -1 | 1 | 0.424 |
| 22 | GLN_xai | GLN_xat | -1 | 1 | 3.272 |
| 23 | GLN_xai | GLN_xap | -1 | 1 | 4.045 |
| 24 | GLN_xai | GLN_xal | -1 | 1 | 4.152 |
| 25 | GLU_xbi | GLU_xav | -1 | 1 | 1.335 |
| 26 | GLU_xbi | GLU_xal | -1 | 1 | 1.545 |
| 27 | GLU_xbi | GLU_xar | -1 | 1 | 2.939 |
| 28 | GLU_xbi | GLU_xad | -1 | 1 | 5.216 |
| 29 | GLY_xac | GLY_xae | -1 | 1 | 1.091 |
| 30 | GLY_xac | GLY_xad | -1 | 1 | 2.627 |
| 31 | GLY_xac | GLY_xab | -1 | 1 | 2.743 |
| 32 | GLY_xac | GLY_xag | -1 | 1 | 4.086 |
| 33 | HIS_xaq | HIS_xam | -1 | 1 | 2.769 |
| 34 | HIS_xaq | HIS_xah | -1 | 1 | 2.992 |
| 35 | HIS_xaq | HIS_xau | -1 | 1 | 7.318 |
| 36 | HIS_xaq | HIS_xav | -1 | 1 | 7.370 |
| 37 | ILE_xae | ILE_xaj | -1 | 1 | 0.187 |
| 38 | ILE_xae | ILE_xaq | -1 | 1 | 0.595 |
| 39 | ILE_xae | ILE_xag | -1 | 1 | 0.963 |
| 40 | ILE_xae | ILE_xak | -1 | 1 | 0.995 |
| 41 | LEU_xap | LEU_xad | -1 | 1 | 0.338 |
| 42 | LEU_xap | LEU_xae | -1 | 1 | 1.524 |
| 43 | LEU_xap | LEU_xbb | -1 | 1 | 1.686 |
| 44 | LEU_xap | LEU_xaq | -1 | 1 | 1.952 |
| 45 | LYS_xap | LYS_xao | -1 | 1 | 0.058 |
| 46 | LYS_xap | LYS_xan | -1 | 1 | 0.199 |
| 47 | LYS_xap | LYS_xas | -1 | 1 | 0.456 |
| 48 | LYS_xap | LYS_xat | -1 | 1 | 0.540 |
| 49 | MET_xbf | MET_xag | -1 | 1 | 1.814 |
| 50 | MET_xbf | MET_xbm | -1 | 1 | 2.459 |
| 51 | MET_xbf | MET_xav | -1 | 1 | 2.466 |
| 52 | MET_xbf | MET_xbo | -1 | 1 | 2.896 |
| 53 | PHE_xaw | PHE_xab | -1 | 1 | 0.872 |
| 54 | PHE_xaw | PHE_xar | -1 | 1 | 1.719 |
| 55 | PHE_xaw | PHE_xan | -1 | 1 | 1.840 |
| 56 | PHE_xaw | PHE_xal | -1 | 1 | 1.889 |
| 57 | PRO_xae | PRO_xad | -1 | 1 | 1.396 |
| 58 | PRO_xae | PRO_xac | -1 | 1 | 3.211 |
| 59 | PRO_xae | PRO_xaf | -1 | 1 | 4.187 |
| 60 | PRO_xae | PRO_xab | -1 | 1 | 6.014 |
| 61 | SER_xad | SER_xah | -1 | 1 | 3.026 |
| 62 | SER_xad | SER_xaf | -1 | 1 | 3.103 |
| 63 | SER_xad | SER_xak | -1 | 1 | 3.513 |
| 64 | SER_xad | SER_xar | -1 | 1 | 4.183 |
| 65 | THR_xaq | THR_xab | -1 | 1 | 1.339 |
| 66 | THR_xaq | THR_xag | -1 | 1 | 3.080 |
| 67 | THR_xaq | THR_xah | -1 | 1 | 3.506 |
| 68 | THR_xaq | THR_xal | -1 | 1 | 4.224 |
| 69 | TRP_xao | TRP_xag | -1 | 1 | 1.293 |
| 70 | TRP_xao | TRP_xah | -1 | 1 | 2.828 |
| 71 | TRP_xao | TRP_xaf | -1 | 1 | 3.244 |
| 72 | TRP_xao | TRP_xac | -1 | 1 | 4.057 |
| 73 | TYR_xag | TYR_xar | -1 | 1 | 0.093 |
| 74 | TYR_xag | TYR_xab | -1 | 1 | 0.903 |
| 75 | TYR_xag | TYR_xah | -1 | 1 | 1.707 |
| 76 | TYR_xag | TYR_xan | -1 | 1 | 1.772 |
| 77 | VAL_xad | VAL_xaj | -1 | 1 | 0.849 |
| 78 | VAL_xad | VAL_xah | -1 | 1 | 0.860 |
| 79 | VAL_xad | VAL_xaf | -1 | 1 | 1.355 |
| 80 | VAL_xad | VAL_xak | -1 | 1 | 1.484 |