Table 1. Quantitative characterization of the 20 CYANA conformers used to represent the solution structure of rSP-C33Leu after energy minimization with the program OPAL.
| Quantity | Value |
|---|---|
| NMR constraints | |
| Distance constraints | |
| Total NOE | 266 |
| Intra-residue | 162 |
| Inter-residue | 104 |
| Sequential (|i−j|=1) | 55 |
| Medium-range (|i−j|≤4) | 49 |
| Long-range (|i−j≥5) | — |
| Intermolecular | — |
| Hydrogen bonds | 18 |
| Total dihedral angle restraints | |
| phi | 28 |
| psi | 28 |
| Structure statistics | |
| Violations* | |
| Distance constraints (Å) >0.1 Å | 0.05±0.22 (0,…1) |
| Dihedral angle constraints (°) >2.5° | 0 |
| Max. dihedral angle violation (°) | 0.70±0.24 (0.53,…,1.69) |
| Max. distance constraint violation (Å) | 0.09±0 (0.09,…,0.10) |
| Deviations from idealized geometry | |
| M/c bond lengths (Å) >0.05 Å (%) | 0 |
| M/c bond angles (°) >10° (%) | 4.4 |
| Impropers (°) | — |
| RMSDs*† (Å) | |
| Backbone of residues 5–30 | 0.44±0.19 (0.20,…,0.95) |
| All heavy atoms of residues 5–30 | 0.91±0.14 (0.72,…,1.23) |
*Mean±s.d. (range).