Table 1. Structural statistics for the 20 lowest-energy structures of KTX in solution and in the solid phase.
| Solution | Free | |
| Proton-Proton distance correlations | ||
| Total | 314 | 260 |
| Short range | 199 | 165 |
| Medium range | 45 | 33 |
| Long range | 70 | 62 |
| Distance violations (>0.5 Å) | 0 | 2b |
| Dihedral angles | 64 | 58 |
| Dihedral violations (>5°) | 0 | 0 |
| Energy(kcal/mol) | ||
| Total | −1203.3±60.1 | −1365.1±62.3 |
| Dihedral | −133.4±5.6 | −119.3±5.1 |
| NOE/CHHC | −166.8±34.3 | −167.7±29.3 |
| RMSD | ||
| Dihedral | 3.2±1.3 | 4.9±1.0 |
| NOE/CHHC | 0.08±0.02 | 0.09±0.01 |
| Coordinate precision a | ||
| Backbone atoms (Å) | 0.7 | 0.6 |
| All heavy atoms (Å) | 1.6 | 1.3 |
| Ramachandran statistics | ||
| Most favored region (%) | 86.7 | 84.0 |
| Disallowed region (%) | 3.3 | 3.7 |
a
Defined as the average rmsd difference between the 20 structures and the mean coordinates.
b
The two distance restraints G1(Hα1)-I4(Hα) and I4(Hγ11)-C35(Hα) were violated by 0.69 and 0.6 Å, respectively. The two restraints came from weak cross peak in the spectra and were assigned a distance range of 1.8–6.0 Å in the calculations.