Table 1.
NMR and Structure Refinement Statistics for E4B (aa 1208-1302)
| Number of restraints | |
| Total NOE restraints | 1368 |
| Intraresidue | 64 |
| Sequential (|i–j| = 1) | 384 |
| Medium-range (1 < |i–j| < 4) | 409 |
| Long-range (|i–j| >4) | 511 |
| Hydrogen bond restraints | 36 |
| Dihedral angle restraints | |
| Φ | 23 |
| Ψ | 23 |
| Structure statisticsa | |
| Violations (mean ± standard deviation) | |
| NOE restraints (Å) | 0.005 ± 0.001 |
| Dihedral angle restraints ( ) | 0.059 ± 0.045 |
| R.m.s. deviations from idealized geometry | |
| Bond lengths (Å) | 0.0011 |
| Bond angles (°) | 0.396 |
| Improper torsions (°) | 0.251 |
| Final energies (kcal mol−1) | |
| Total | 85.0 ± 2.7 |
| Bonds | 1.9 ± 0.2 |
| Angles | 70.3 ± 1.5 |
| van der Waals | 3.2 ± 0.7 |
| NOEs | 1.7 ± 0.6 |
| Coordinate precision (Å)b | |
| R.m.s. deviations | |
| Backbone atoms (aa 1228-1295) | 0.62 |
| Backbone in secondary structures | 0.48 |
| Heavy atoms (aa 1228-1295) | 1.17 |
| Heavy atoms in secondary structures | 1.07 |
| Ramachandran plot | |
| Preferred regions (%) | 59.1 ± 5.9 |
| Allowed regions (%) | 40.0 ± 5.5 |
| Outliers (%) | 0.9 ± 1.2 |
a
Structure statistics refer to an ensemble of 20 structures with lowest energies from 100 calculated structures.
b
Average pairwise r.m.s. deviation for the ensemble of 20 structures.