Table 1 NMR and structural statistics of SAMP2
NMR restraints in the structure calculation | L* | H* |
|---|---|---|
Intraresidue | 220 | 176 |
Sequential (|i − j| = 1) | 269 | 217 |
Medium-range (|i − j| <5) | 86 | 77 |
Long-range (|i − j| >/ = 5) | 87 | 85 |
Hydrogen bonds | 0 | 0 |
Total distance restraints | 662 | 555 |
Dihedral angle restraints | 89 | 89 |
Lennard-jones potential energy, kcal.mol−1 | −135.23 ± 7.41 | −149.71 ± 7.68 |
Rmsd from idealized covalent geometry | ||
Bonds, Å | 0.0030 ± 0.0002 | 0.0030 ± 0.0020 |
Angles, ° | 0.3740 ± 0.0113 | 0.3604 ± 0.0700 |
Impropers, ° | 0.2254 ± 0.0135 | 0.1882 ± 0.0124 |
Rmsd from experimental restraints | ||
Distance, Å | 0.0102 ± 0.0009 | 0.0078 ± 0.0012 |
Constrained dihedral, ° | 0.4384 ± 0.0769 | 0.3748 ± 0.0483 |
Chemical shift assignment % | ||
Backbone | 90 | 95 |
Total | 85 | 90 |
Coordinate rmsd for residues 2–60, Å | ||
All backbone atoms | 0.92 | 1.13 |
All heavy atoms | 1.62 | 1.78 |
Coordinate rmsd for secondary structure, Å | ||
All backbone atoms | 0.86 | 1.08 |
All heavy atoms | 1.64 | 1.71 |
Ramachandran plot, % residues | ||
Most favored regions | 85.8 | 85.0 |
Additional allowed regions | 10.3 | 13.1 |
Generously allowed region | 2.6 | 0.4 |
Disallowed regions | 1.3 | 1.5 |
