Table 1.
Structural statistics for the calculated structures of anginex and βpep-28 from NMR data.
| RMS Deviations from experimental distance restraints (Å)a | ||
| NOE (260, 318) | anginex | βpep-28 |
| H-bond (24) | 0.058 ± 0.006 | 0.069 ± 0.005 |
| Deviations from idealized geometry | ||
| Bonds (Å) | 0.003 | 0.004 |
| Angles (°) | 0.57 ± 0.03 | 0.58 ± 0.02 |
| Impropers (°) | 0.45 ± 0.03 | 0.42 ± 0.03 |
| Energies (kcal.mol−1) | ||
| ENOEb | 41 ± 8 | 64 ± 9 |
| EBOND | 7 ± 2 | 9 ± 1 |
| EANGLE | 54 ± 6 | 54 ± 5 |
| EVDW | 14 ± 4 | 12 ± 4 |
| EIMPROPER | 9 ± 1 | 7 ± 1 |
| ETOTAL | 125 ± 15 | 147 ± 16 |
a
None of the final 13 structures of anginex or final 11 structures of βpep-28 exhibited distance restraint violations greater than 0.5 Å or dihedral angle violations greater than 5°. RMSD values represent the mean and standard deviations for the structures.
b
The final value of the NOE (ENOE) was calculated with a force constant of 50 kcal.mol−1.Å−2.