Table 2 Definition and number of data points for our atom super classes using notation borrowed from the Amber force field
Atom super class | Description | Shifts |
|---|---|---|
N | Backbone nitrogen | 65,246 |
CA | Alpha backbone carbon | 66,579 |
CB | Beta backbone carbon | 60,353 |
C | Backbone carboxy carbon | 48,442 |
H | Backbone hydrogens attached to the backbone nitrogen | 68,461 |
HA | Side chain hydrogens on alpha positions (HA, 1HA, 2HA) | 71,066 |
HB | Hydrogens on beta positions (HB, 1HB, 2HB) | 62,106 |
HD | Hydrogens on delta positions (2HD, HD1, HD2, 1HD1, 1HD2, and 2HD2) | 37,514 |
HG | Hydrogens on gamma positions (HG, 1HG1, 1HG2, 2HG, 2HG1, HG1) | 43,221 |
HEHZ | Remaining hydrogens (HE, HE1, HE2, HE3, 2HE, 1HE, 1HE2, 2HE2, HH2, HZ, 1HZ, HZ2, HZ3) | 21,532 |