Table 4.
Number of parameters and contribution to the chemical shift (shown in parenthesis as defined in Eq. (19)) for each potential in columns 4–11 (showing the class number below the potential name, as defined in Table 1), atom type (col. 1) and secondary structure, s, (col. 2; S, H, and C referring to β sheet, helix and coil states, respectively). The total number of chemical shifts, tot, used for training shAIC for each combination of atom type and secondary structure is shown column 3.
| Atom | s | Tot | Hbonding J = 5 |
SEL J = 8 |
flankRes J = 7 |
Neighbors J = 4 |
Packing J = 10 |
Ring Current J = 9 |
Side chain J = 2 |
Torsions J = 1 |
|---|---|---|---|---|---|---|---|---|---|---|
| C’ | C | 15,863 | 18(0.101) | 17(0.034) | 53(0.094) | 78(0.250) | 20(0.105) | 8(0.059) | 46(0.101) | 725(0.464) |
| C’ | H | 13,333 | 3(0.027) | 18(0.207) | 203(0.219) | 66(0.166) | 20(0.085) | 2(0.102) | 42(0.095) | 281(0.369) |
| C’ | S | 9920 | 19(0.175) | 10(0.126) | 122(0.175) | 80(0.221) | 20(0.088) | 8(0.070) | 62(0.214) | 330(0.399) |
| Cα | C | 23,224 | 3(0.025) | 0(0.000) | 43(0.049) | 72(0.352) | 20(0.041) | 8(0.045) | 66(0.139) | 1543(0.617) |
| Cα | H | 17,961 | 5(0.096) | 320(0.336) | 130(0.142) | 56(0.128) | 20(0.095) | 8(0.062) | 66(0.192) | 596(0.412) |
| Cα | S | 13,222 | 17(0.129) | 11(0.048) | 66(0.094) | 70(0.209) | 20(0.071) | 2(0.057) | 52(0.266) | 670(0.528) |
| Cβ | C | 18,631 | 11(0.037) | 152(0.122) | 41(0.069) | 72(0.082) | 19(0.089) | 8(0.086) | 58(0.113) | 1168(0.557) |
| Cβ | H | 16,100 | 12(0.049) | 285(0.209) | 51(0.085) | 53(0.164) | 19(0.069) | 8(0.086) | 48(0.142) | 166(0.216) |
| Cβ | S | 11,733 | 48(0.108) | 12(0.054) | 20(0.045) | 86(0.130) | 19(0.105) | 26(0.111) | 46(0.178) | 690(0.558) |
| HN | C | 26,030 | 11(0.143) | 0(0.000) | 97(0.157) | 90(0.138) | 19(0.042) | 26(0.116) | 34(0.071) | 611(0.444) |
| HN | H | 20,311 | 14(0.146) | 274(0.275) | 200(0.186) | 86(0.168) | 19(0.049) | 8(0.122) | 36(0.079) | 475(0.327) |
| HN | S | 15,051 | 21(0.230) | 7(0.129) | 181(0.192) | 94(0.242) | 2(0.048) | 26(0.107) | 34(0.075) | 434(0.431) |
| Hα | C | 24,437 | 20(0.184) | 6(0.052) | 20(0.047) | 76(0.207) | 20(0.037) | 27(0.180) | 44(0.103) | 756(0.433) |
| Hα | H | 17,447 | 11(0.113) | 9(0.115) | 169(0.202) | 84(0.205) | 20(0.165) | 8(0.217) | 46(0.141) | 382(0.268) |
| Hα | S | 12,894 | 7(0.223) | 0(0.000) | 161(0.198) | 86(0.141) | 2(0.102) | 8(0.207) | 48(0.137) | 449(0.488) |
| N | C | 22,170 | 0(0.000) | 0(0.000) | 51(0.095) | 86(0.335) | 2(0.055) | 8(0.021) | 58(0.164) | 1136(0.585) |
| N | H | 18,189 | 14(0.079) | 166(0.222) | 189(0.224) | 92(0.325) | 2(0.053) | 8(0.058) | 58(0.197) | 661(0.426) |
| N | S | 13,644 | 12(0.042) | 7(0.167) | 139(0.137) | 96(0.467) | 2(0.079) | 8(0.027) | 56(0.289) | 421(0.451) |