TABLE 1.
Structural statistics
| Constraint | Value or no. of occurrences |
|---|---|
| NOEs | 1,562 |
| Intraresidual (i, i) | 673 |
| Sequential (i, i+1) | 255 |
| Intermediate range | |
| (i, i+2) | 68 |
| (i, i+3) | 116 |
| (i, i+4) | 41 |
| Long range (i,j with j > i+4) | 409 |
| Dihedral angle restraints from J couplings | |
| ϕ angles from 3JHN-Hα | 78 |
| H bonds from H(N)CO main chain | 23 |
| ϕ/ψ restraints from Cα chemical shifts | 103 |
| Structural statistics for the 16 lowest energy structures (from 440 calculated structures) | |
| NOE violations of >0.05 nm | 43 |
| Maximum NOE violation (nm) | 0.062 |
| Violation of dihedral angle restraints of >2.5° | 0 |
| Maximum violation of dihedral angle restraints (°) | 1.9 |
| Minimal target function (structure 1) | 24.4 |
| Maximal target function (structure 16) | 26.5 |
| RMSDs relative to the mean structure | |
| Amino acids 1 to 88 (backbone heavy atomsa) (nm) | 0.0156 ± 0.008 |
| Amino acids 1 to 88 (all nonhydrogen atoms) (nm) | 0.0535 ± 0.013 |
a
NH, Cα, and C′ atoms of the backbone.