Table 2.
Results of Simulation 2. The table reports the sizes of the recovered ensembles, the specific weights ascribed to their constituent conformers and for each of these conformers indicates the closest of the two original sites together their spatial and angular displacement from it.
| Simulation 2 | Ensemble | Conformer 1 | Conformer 2 | Conformer 3 | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Restraint | Error | Ensemble size |
Total weight |
Weight Conformer 1 |
Weight Conformer 2 |
Weight Conformer 3 |
Closest center |
Translation [Å] |
Rotation [deg] |
Closest center |
Translation [Å] |
Rotation [deg] |
Closest center |
Translation [Å] |
Rotation [deg] |
| PCS | 0.01 ppm |
2 | 1.000 | 0.617 | 0.383 | --- | B | 3.65 | 26.2 | A | 0.00 | 0.0 | --- | --- | --- |
| 0.02 ppm |
2 | 1.000 | 0.594 | 0.406 | --- | B | 3.65 | 26.2 | A | 0.00 | 0.0 | --- | --- | --- | |
| 0.03 ppm |
2 | 1.000 | 0.557 | 0.443 | --- | A | 5.44 | 16.8 | B | 3.67 | 42.6 | --- | --- | --- | |
| dRDC | 1 Hz | 3 | 0.754 | 0.345 | 0.272 | 0.137 | A | 0.00 | 0.0 | B | 3.99 | 31.7 | B | 14.99 | 63.4 |
| 2 Hz | 3 | 0.881 | 0.423 | 0.328 | 0.130 | A | 3.12 | 8.6 | B | 3.67 | 42.6 | B | 4.17 | 37.5 | |
| 3 Hz | 2 | 0.737 | 0.384 | 0.353 | -- | A | 6.49 | 14.4 | B | 5.16 | 19.7 | -- | --- | --- | |
| pRDC | 1 Hz | 2 | 0.674 | 0.338 | 0.336 | --- | A | 8.45 | 14.1 | B | 14.52 | 21.6 | --- | --- | --- |
| 2 Hz | 2 | 0.636 | 0.360 | 0.275 | --- | A | 12.22 | 32.8 | B | 14.86 | 13.2 | --- | --- | --- | |
| 3 Hz | 2 | 0.692 | 0.365 | 0.327 | --- | B | 9.66 | 22.0 | A | 15.56 | 14.6 | --- | --- | --- | |
| pRDC+PCS | 1 Hz/0.01 ppm |
2 | 0.741 | 0.384 | 0.357 | --- | B | 7.72 | 34.1 | A | 0.00 | 0.0 | --- | --- | --- |
| 2 Hz/0.02 ppm |
2 | 0.926 | 0.481 | 0.445 | --- | B | 7.85 | 24.3 | A | 0.00 | 0.0 | --- | --- | --- | |
| 3 Hz/0.03 ppm |
2 | 1.000 | 0.546 | 0.454 | --- | B | 7.85 | 24.3 | A | 7.63 | 12.0 | --- | --- | --- | |