Table 1. NMR Structure Determination Statistics.
Alpha45 in H2O | Alpha45 in 1% SDS | |
A. Restraint Statistics | ||
Intra-residue NOEs | 82 | 163 |
Sequential NOEs (|i -j| = 1) | 42 | 147 |
Medium range NOEs (2≤|i -j|≤4) | 58 | 88 |
Long range NOEs (|i -j|>4) | 0 | 22 |
Total NOE restraints | 182 | 416 |
Hydrogen bonds restraints | 0 | 36 |
Dihedral angle restraints | 58 | 62 |
Total Restraints | 182 | 515 |
B. Ensemble Statistics Analysis | ||
RMSD values (Å) | ||
Backbone heavy atoms (helix Ia) | 0.26±0.09b | 0.17±0.08 |
All heavy atoms (helix I) | 1.26±0.17 | 0.67±0.13 |
Backbone heavy atoms (helix IIc) | 0.37±0.11d | 0.21±0.07 |
All heavy atoms (helix II) | 1.28±0.21 | 0.95±0.12 |
Backbone heavy atoms of helices I and II | n/a | 0.38±0.10 |
All heavy atoms | n/a | 0.93± 0.12 |
Statistics from Ramachandran plot e | ||
Residues in most favored regions (%) | 88 | 83 |
Residues in additional allowed regions (%) | 11 | 17 |
Residues in generously allowed regions (%) | 0.7 | 0 |
Residues in disallowed regions (%) | 0.3 | 0 |
Helix I in SDS includes residues 243 to 254.
Helix I in H2O includes 247–253.
Helix II in SDS includes residues 264 to 277.
Helix II in H2O includes residues 266 to 276.
Value averaged for 14 structures.