Table 1.
Summary of conformational constraints and statistics for the 20 lowest energy conformations of the Ubiquitin/UIM fusion protein.
| Input Restraints | |
| NOE total | 2252 |
| Intraresidue | 452 |
| Sequential | 576 |
| medium-range | 394 |
| long-range | 830 |
| Dihedral | 158 |
| Φ | 79 |
| Ψ | 79 |
| hydrogen bonds | 49 |
| RDCs | 71 |
| Statistics for accepted structures: | |
| XPLOR energy components (kcal/mol) | |
| NOE | 5.71±1.9 |
| Dihedrals | 2.8±1.2 |
| RDC | 88.3±20.4 |
| Bonds | 8.39±1.9 |
| Angles | 102.4±23.3 |
| Impropers | 12.9±3.0 |
| van der Waals | -565.1 |
| Structural Precision | |
| atomistic RMSD values | |
| Backbone | |
| core residues (10-80) | 0.39 |
| core plus UIM helix (10-80+94-112) | 0.91 |
| heavy atoms | |
| core residues | 1.06 |
| core plus UIM helix | 1.37 |
| Ramachandran plot statistics | |
| most favored regions | 86.1% |
| additional allowed regions | 13.7% |
| generously allowed regions | 0.2% |
| disallowed regions | 0.0% |