A. NMR constraints |
|
Distance constraints |
786 |
Intraresidue distance constraints |
452 |
Sequential (i, i + 1) distance constraints |
228 |
Medium-to-long range ≥(i, i + 2) distance constraints |
106 |
Dihedral angle constraints |
120 |
ν0–ν4
|
120 |
Planarity constraints for base pairs |
12 |
Hydrogen bonding constraints |
64 |
B. Structural statistics for 10 final structures |
|
CNS energies (kcal/mol) |
|
Etotal
|
585 ± 11 |
Ebond
|
24 ± 1 |
Eangle
|
128 ± 4 |
Eimproper
|
45 ± 3 |
Evdw
|
117 ± 5 |
Enoe
|
0 ± 0 |
Ecdih
|
6 ± 1 |
RMSD from idealized geometry |
|
Bond lengths (Å) |
0.004 ± 0.000 |
Bond angles (deg.) |
0.71 ± 0.01 |
Impropers (deg.) |
0.8 ± 0.5 |
NOE violations |
|
Number of violations >0.5 Å |
0 ± 0 |
RMSD of violations (Å) |
0.07 ± 0.001 |
Dihedral angle violations |
|
Number of violations >5° |
0 ± 0 |
RMSD of violations (deg.) |
0.81 ± 0.37 |
RMSD of 10 final structures versus mean structure |
0.83 ± 0.1 |
for all heavy atoms (Å) (terminal residues excluded) |
|