TABLE 3.
Summary of the input restraint, statistics of the resulting structures, and restraint violations for Pep2-8 in solution resolved with NMR
| Restraints used for the structure calculations | |
| Total no. of NOE distance restraints | 127 |
| Short range (intraresidue) | 36 |
| Medium range (|i − j| ≤ 4) | 82 |
| Long range (|i − j| > 4) | 9 |
| Structural statistics | |
| r.m.s. deviations from idealized geometry | |
| Bonds (Å) | 0.0008 ± 0.0001 |
| Angles (degrees) | 0.204 ± 0.002 |
| Impropers (degrees) | 0.081 ± 0.001 |
| r.m.s. deviations from distance restraints (Å) | 0.007 ± 0.002 |
| Ramachandran statistics (%)a | |
| Residues in most favored regions | 74.1 |
| Residues in additional allowed regions | 25.5 |
| Residues in generously allowed regions | 0.5 |
| Residues in disallowed regions | 0.0 |
| Atomic pairwise r.m.s. deviation (Å) | |
| For backbone atoms (C′, Cα, N)b | 0.36 ± 0.13 |
| For all heavy atomsb | 1.1 ± 0.2 |
a Based on PROCHECK-NMR analysis.
b Residues Thr1 and Val2 at the N terminus were not included in the calculation.