TABLE 1.
Input for the structure calculation and structural statistics for the energy-minimized NMR structure of TuSp NT at pH 5.5.
| Distance constraints | |
|---|---|
| Total NOE | 3663 |
| Intra-residue (|i-j| = 0) | 1010 |
| Inter-residue | 2653 |
| Sequential (|i-j| = 1) | 1077 |
| Medium-range (|i-j| < 4) | 760 |
| Long-range (|i-j > 5) | 732 |
| Intermolecular | 84 |
| Violations (mean and s.d.) | |
| Distance constraints (Å) | 0.0103 ± 0.0010 |
| Max. distance constraint violation (Å) | 0.37 ± 0.17 |
| Number ≥ 0.1 Å | 31 ± 5 |
| PARALLHDG force field energies (kcal/mol) | |
| Total | −9987 ± 96 |
| van der Waals | −1106 ± 33 |
| Electrostatic | −10597 ± 102 |
| Average pairwise r.m.s.d.* (Å) | |
| Heavy atoms (residues 7–55, 60–127) | 0.92 ± 0.06 |
| Backbone (residues 7–55, 60–127) | 0.64 ± 0.07 |
| Ramachandran plot statistics (%) | |
| Most favored regions | 89.0 |
| Additional allowed regions | 10.0 |
| Generously allowed regions | 0.5 |
| Disallowed regions | 0.5 a |
a
The residues found in the disallowed regions are A84 (in 6 conformers), E85 (10 conformers), D130 (2 conformers), N132 (1 conformer).