Table 1.
NMR constraints and structural statistics for R12
| NMR constraints | |
| Distance constraints | 1054 |
| Intraresidue distance constraints | 440 |
| Sequential (i, i+1) distance constraints | 298 |
| Medium to long range ≥ (i, i+2) distance constraints | 212 |
| Interstrand distance constraints | 104 |
| Dihedral angle constraints | 144 |
| δ | 24 |
| ν0–ν4 | 120 |
| Planarity constraints for tetrad and hexad planes | 4 |
| Hydrogen-bonding constraints | 80 |
| Structural statistics for 10 final structures | |
| X-PLOR energies (kcal/mol) | |
| Etotal | 267 ± 1 |
| Ebond | 10 ± 0 |
| Eangle | 199 ± 1 |
| Eimproper | 16 ± 0 |
| Evdw | 6 ± 0 |
| Enoe | 21 ± 1 |
| Ecdih | 3 ± 0 |
| RMSD from idealized geometry | |
| Bond lengths (Å) | 0.003 ± 0.000 |
| Bond angles (°) | 0.91 ± 0.01 |
| Impropers (°) | 0.38 ± 0.00 |
| NOE violations | |
| Number of violations >0.5 Å | 0 ± 0 |
| RMSD of violations (Å) | 0.019 ± 0.000 |
| Dihedral angle violations | |
| Number of violations >5° | 0 ± 0 |
| RMSD of violations (°) | 0.62 ± 0.03 |
| RMSD of 10 final structures versus mean structure for all heavy atoms (Å) (terminal residues excluded) | 0.48 ± 0.07 |