Table 3.
Experimental and calculated 3JHNH2 coupling constants from LEUS simulations after reweighing. θ distributions are calculated to track the contribution of each conformation to the J value.
| Sys. | Exp.a | LEUS | LEUS Preferences | ||
|---|---|---|---|---|---|
| 3JHNH2 | 3JHNH2 | [−180°, −120°] | [−120°, −60°] | [−60°, 60°] | |
| [120°, 180°] | [60°, 120°] | ||||
| 1 | 9.2 | 10.7±0.2 | 98.9 % | 1.1 % | 0.1 % |
| 2 | 9.5 | 10.8±0.1 | 99.2 % | 0.8 % | 0.0 % |
| 3 | 9.6 | 11.4±0.1 | 100.0 % | 0.0 % | 0.0 % |
| 4 | 9.6 | 11.3±0.1 | 99.9 % | 0.1 % | 0.0 % |
a Experimental values from ref. [28, 29], uncertainties not supplied.