Table 1.
Experimental constraints and structure statistics of the best 20 structures
| Experimental constraints | |
|---|---|
| Total NOEs | 198 |
| NOEs from non-exchangeable protons | 185 |
| NOEs from exchangeable protons | 13 |
| Hydrogen bonds constraints | 36 |
| Dihedral angle constraints | 62 |
| CVFF energy (kcal mol−1) of the minimized structures | |
| Total | 370.158 ± 4.529 |
| nonbond | 40.783 ± 5.145 |
| restraint | 13.213 ± 1.417 |
| NOEs violations | |
| Number > 0.2 Å | 3.40 ± 1.63 |
| Maximum (Å) | 0.560 ± 0.263 |
| Sum (Å) | 3.821 ± 0.693 |
| Average violation (Å) | 0.016 |
| r.m.s. deviations from the mean structure (Å) | |
| All backbone heavy atoms | 0.75 ± 0.27 |
| All heavy atoms | 0.90 ± 0.31 |