Table 1.
Statistics from Structure Calculation.
| Parameter | Value |
|---|---|
| Number of Restraints | |
| NOE (total) | 981 |
| Sequential | 216 |
| Short-range | 61 |
| Medium-range | 38 |
| Long-range | 204 |
| Dihedral angles a | 67 |
| H-bonds | 12 |
| Energy (kcal/mol) | |
| Total | -1100.8 ± 85.5 |
| Bond lengths | 2.0 ± 0.1 |
| Bond angles | 23.6 ± 0.7 |
| Impropers | 4.2 ± 0.3 |
| Van der Waals | -260.3 ± 51.6 |
| Dihedral angles | 207.7 ± 1.6 |
| Electrostatics | -1077.9 ± 62.2 |
| NOEs | 187.1 ± 140.0 |
| No. of NOE violations >0.5 Å (Å) | 3 ± 2.3 |
| No. of dihedral angle violations >5° (°) | 0 |
| RMS Deviations | |
| NOEs (Å) | 0.059 ± 0.024 |
| Dihedral angle restraints (°) | 2.11 ± 0.05 |
| Ideal bond lengths (Å) | 0.0017 ± 0.0001 |
| Ideal bond angles (°) | 0.355 ± 0.005 |
| Ideal improper angles (°) | 0.270 ± 0.011 |
| Backbone atoms (Å) | 0.26 ± 0.04 |
| 0.15 ± 0.02 b | |
| Heavy atoms (Å) | 0.99 ± 0.09 |
| 0.52 ± 0.09 b | |
| All atoms (Å) | |
| Ramachandran Plot (%) | |
| Most favored regions | 76.2 |
| Additional allowed regions | 20.9 |
| Generously allowed regions | 2.9 |
| Disallowed regions | 0.0 |
Results from ensemble of 20 lowest energy structures from 80 calculated structures.
a
ϕ and ψ torsion angles restraints derived from 3JHNHα couplings directly measured from COSY spectra and chemical shift index analyzed with TALOS+.
b
values for secondary structure elements only.