Table 3.
Input data and validation statistics for the best 10 structures of Ms11a-2 and Ms11a-3.
| Peptide | Ms11a-2 | Ms11a-3 |
|---|---|---|
| PDB ID | 6XYH | 6XYI |
| Distance and angle restraints | ||
| Total NOEs | 467 | 558 |
| intraresidual | 102 | 267 |
| interresidual | 365 | 291 |
| sequential (|i-j| = 1) | 110 | 86 |
| medium range (1 < |i-j| ≤ 4) | 42 | 36 |
| long-range (|i-j| > 4) | 213 | 169 |
| Hydrogen bond restraints (upper/lower) | 30/30 | 41/41 |
| S-S bond restraints (upper/lower) | 9/9 | 9/9 |
| J-couplings | 31 | 38 |
| JHNHα | 31 | 38 |
| Angles | 22 | 19 |
| χ1 | 19 | 19 |
| χ2 | 3 | 0 |
| Total restraints/per residue | 598/15 | 715/17 |
| Statistics of the obtained set of structures | ||
| CYANA target function | 1.26 ± 0.13 | 2.12 ± 0.19 |
| Restraints violations | ||
| distance (>0.2Å) | 2 | 5 |
| angle (>5°) | 1 | 3 |
| RMSD (Å) | ||
| for all residues | ||
| backbone | 0.98 ± 0.2 | 1.14 ± 0.32 |
| all heavy atoms | 1.98 ± 0.3 | 2.21 ± 0.42 |
| Ramachandran analysis | ||
| % residues in most favored regions | 66.7 | 60 |
| % residues in additional allowed regions | 33.3 | 40 |
| % residues in generously allowed regions | 0 | 0 |
| % residues in disallowed regions | 0 | 0 |