Table V.
NMR Structure Ensemble Statistics
| A. Structure Generation Summary | |||
|---|---|---|---|
| (S5I)-HP6V | WP | ||
| Distance Constraints | |||
| total | 118 | 106 | |
| intraresidue | 54 | 52 | |
| sequential | 24 | 21 | |
| i/i+n (n = 2-4) | 6 | 16 | |
| i/i+n (n ≥ 5) | 28 | 17 | |
| Ensemble Statistics (with standard deviation) | |||
| accepted/random starts | 30 / 50 | 47 / 50 | |
| NOE Distance viol RMSD | 0.041±0.006 | 0.043±0.010 | |
| ENOE (kcal/mole) | 7.03±2.63 | 18.71±2.00 | |
| ELJ (kcal/mole) | -26.46±3.41 | -28.01±1.84 | |
| Bond RMSD Å | 0.003±0.000 | 0.005±0.000 | |
| Angles RMSD (deg) | 0.481±0.016 | 0.476±0.078 | |
| Improper RMSD (deg) | 0.201±0.027 | 0.337±0.080 | |
| B. Intra-ensemble RMSD Values (Å) | ||
|---|---|---|
| (S5I)-HP6V | WP | |
| Backbone | 0.40±0.16 | 0.17±0.07* |
| All heavy atoms | 1.37±0.29 | 0.84±0.30 |
| Turn backbone | 0.11±0.10 | 0.07±0.04 |
| Turn heavy atoms | 0.60±0.34 | 0.11±0.06 |
| Indole rings | 0.13±0.07 | 0.06±0.03 |
*
does not include the terminal Gly (G8) carbonyl carbon (with this atom: 0.37 ± 0.20).