Table 4.
The MaxOcc/MaxOR analysis. For each simulation the spatial and angular displacement of the center of the ensemble of the best scoring conformers from the center of the actually sampled distribution is reported, together with the indication of the closest site, if applicable. The cases where MaxOR was used are indicated with an asterisk next to the error level.
| Simulation | Restraint | Error | recovered center 1 | recovered center 2 | ||||
|---|---|---|---|---|---|---|---|---|
| closest center |
translation [Å] | rotation [deg] |
closest center |
translation [Å] | rotation [deg] |
|||
| Simulation 1 | dRDC | 1 Hz | --- | 3.42 | 5.7 | --- | --- | --- |
| 3 Hz | --- | 2.65 | 10.3 | |||||
| pRDC +PCS |
1 Hz/0.01 ppm |
--- | 4.72 | 9.1 | --- | --- | --- | |
| 3 Hz/0.03 ppm |
--- | 4.16 | 9.5 | --- | --- | --- | ||
| Simulation 2 | dRDC | 1 Hz | A | 3.44 | 4.4 | B | 1.71 | 25.5 |
| 3 Hz | A | 3.27 | 9.7 | B | 3.26 | 29.8 | ||
| pRDC +PCS |
1 Hz/0.01 ppm* |
A | 4.42 | 14.4 | B | 1.02 | 28.1 | |
| 3 Hz/0.03 ppm |
A | 7.15 | 25.1 | B | 6.60 | 24.7 | ||
| Simulation 3 | dRDC | 1 Hz* | A | 0.99 | 14.3 | B | 8.17 | 16.6 |
| 3 Hz | A | 5.32 | 28.9 | B | 5.35 | 16.0 | ||
| pRDC +PCS |
1 Hz/0.01 ppm* |
A | 4.39 | 10.8 | B | 3.57 | 31.4 | |
| 3 Hz/0.03 ppm |
A | 5.45 | 9.9 | B | 5.80 | 40.3 | ||