Table 1.
no. of NMR distance constraints | |
total NOE | 1212 |
intraresidue | 588 |
sequential (∣i – j∣ = 1) | 308 |
medium-range (∣i – j∣ < 4) | 132 |
long-range (∣i – j∣ > 5) | 184 |
statistics for the ensemble of accepted structures | |
violations (mean and standard deviation) | |
distance constraints (0.5 Å) | 1 ± 1 |
J coupling constraints (1 Hz) | 0 ± 0 |
maximum distance constraint violation (Å) | 0.54 ± 0.03 |
deviations from idealized geometry | |
bond lengths (Å) | 0.040 ± 0.0002 |
bond angles (deg) | 0.59 ± 0.03 |
impropers (deg) | 1.56 ± 0.09 |
average pairwise RMSD (Å) | |
structurally ordereda | |
backbone N, Cα, CO | 3.37 |
heavy atoms | 4.39 |
secondary structure | |
backbone N, Cα, CO | 2.54 |
heavy atoms | 3.52 |
Structurally ordered residues were defined as residues with T2 relaxation times of <100 ms (residues 1653–1737).