Table 3.
Comparison between the experimental and calculated chemical shifts on the native state and the docking pose 18 (in ppm).
| Experiment | Native | Pose 18 | |
|---|---|---|---|
| Cys37:HB2 | 1.98 | 1.52 | 2.60 |
| Cys37:HB3 | 2.17 | 2.08 | 2.82 |
| Leu45:HD2 | −0.90 | −1.25 | 0.69 |
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