TABLE 1.
NMR data and structure determination details for reduced Cr-TRP16
| Parameters | |
|---|---|
| All NOE distance restraintsa | 1728 |
| Intraresidue | 717 |
| Inter-residue | |
| Sequential (|i − j| = 1) | 435 |
| Medium range (1 < |i − j| ≤ 5) | 227 |
| Long range (|i − j| ≥ 5) | 349 |
| Hydrogen bond restraints | 76 |
| Dihedral angle restraints (ϕ, ψ)b | 124 |
| Residual dipolar coupling restraints | 54 |
| Deviations from idealized covalent geometryc | |
| RMSD of bond lengths (Å) | 0.0021 ± 0.00004 |
| RMSD of bond angles (°) | 0.3634 ± 0.0086 |
| RMSD of improper angles (°) | 0.3329 ± 0.008 |
| Deviations from experimental restraints | |
| RMSD of distance restraints (Å) | 0.0231 ± 0.0005 |
| RMSD of dihedral angle restraints (°) | 0.2170 ± 0.057 |
| Ramachandran plot analysis (%)d | |
| Residues in allowed regions | 95.5% |
| Residues in generously allowed regions | 3.0% |
| Residues in disallowed regions | 1.5% |
| Average RMSD from mean structure (Å)e | |
| All residues (2–141) | 0.72 ± 0.15 |
| Regular 2° structure region | 0.47 ± 0.10 |
a The distance restraints were obtained by classifying the NOE cross-peaks into three categories: strong (1.8–2.9 Å), medium (1.8–3.5 Å), and weak (1.8–5.0 Å).
b Dihedral angles of backbone ϕ and ψ were predicted by TALOS (31) using the chemical shifts of Cα, Cβ, Hα, N, and HN.
c The twenty lowest energy conformers with no NOE violations greater than 0.3 Å and no torsion angle violations greater than 3° were selected from 100 conformers to represent the NMR ensembles.
d Calculated with PROCHECK NMR (63).
e Calculated with MOLMOL (64). The averages are over backbone atoms. The 2° structure regions are: 8–11, 15–18, 28–33, 45–57, 62–66, 73–82, 88–90, 95–104, 111–116, 127–133, and 137–141.