Table 1.
NOE distance restraints | |
All | 1,219 |
Intraresidue | 645 |
Sequential (|i − j| = 1) | 214 |
Medium range (|i − j| ≤ 4) | 166 |
i, i + 2 | 9 |
i, i + 3 | 115 |
i, i + 4 | 32 |
Long range (|i − j| ≥ 5) | 118 |
H bonds* | 76 |
Dihedral angle constraints† | 322 |
Ramachandran plot‡ | |
Most favorable region, % | 85.8 |
Additionally allows region, % | 14.2 |
Generously allowed region, % | 0.0 |
Disallowed region, % | 0.0 |
Average RMS deviation to the mean structure | |
Backbone (residues 3–91) Å | 0.39 |
Heavy atoms (residues 3–91), Å | 0.77 |
None of these structures exhibit distance violations greater than 0.4 Å or dihedral angle violations greater than 5°.
Hydrogen bond for α-helices was added only at the late stage of structural calculations for residues with characteristic HN(i)-Hα (i − 3, i − 4) NOEs observed in the three-dimensional 15N-NOE spectroscopy-HSQC spectrum.
Dihedral angle constraints were generated by dyana (29), based on 3JHNHα couplings, Cα chemical shifts (30), and NOE constraints.
procheck_nmr (35) was used to assess the quality of the structures.