TABLE 1.
NMR constraints and structural statistics
| Total NOE distance constraints | 2131 |
| Short range (i, i −1) | 1204 |
| Medium range (i, i− ≤4) | 414 |
| Long range (i, i − >5) | 513 |
| Total dihedral angle constraints | 241 |
| Ψ | 122 |
| ϕ | 119 |
| Violations | |
| Maximum distance violation | 0.24 Å |
| Maximum dihedral angle violation | 0° |
| Energies | |
| Mean AMBER energy | −5333.22 kcal mol−1 |
| Mean NOE energy | 1.259 kcal mol−1 |
| Deviations for idealized geometry | |
| Bond lengths | 0.0103 ± 5.98 × 10−5 Å |
| Bond angles | 2.103 ± 0.019° |
| r.m.s.d. from mean structurea | |
| Backbone atoms (N, Cα, C′) | 0.49 ± 0.08 Å |
| All heavy atoms | 1.00 ± 0.09 Å |
| Ramachandran plot | |
| Residues in most favorable regions | 84.2% |
| Residues in additionally allowed regions | 15.3% |
| Residues in generously allowed regions | 0.5% |
| Residues in disallowed regions | 0% |
a Residues are 26–135. r.m.s.d. means root mean square deviation.