Table 3.

Summary of the NMR constraints used in the TonB2 CTD structural calculation, as well as the restraint violations and structural statistics for the 20 lowest-energy conformers calculated in CYANA

Parameter	Value
Cross-peaks
With off-diagonal assignment	2330
With unique assignment	1795
With short-range assignment, |i−j|<=1	1530
With medium-range assignment, 1<|i−j|<5	200
With long-range assignment, |i−j|>=5	600
Upper distance limits
Total	1519
Short-range, |i−j|<=1	702
Medium-range, 1<|i−j|<5	186
Long-range, |i−j|> = 5	631
Torsion-angle restraints
H-bond restraints
Distance restraint violations [> 0.01 nm (0.1 Å)]	17
Angle restraint violations (> 5°)	0
Average target function value	2.93 ± 0.22
RMSD (residues 121-202)
Average backbone RMSD to mean [nm (Å)]	0.049 ± 0.010 (0.49 ± 0.10)
Average heavy atom RMSD to mean [nm (Å)]	0.940 ± 0.008 (0.94 ± 0.08)
Ramachandran analysis (residues 19–106)
Residues in most favoured regions	69.9%
Residues in additionally allowed regions	26.5%
Residues in generously allowed regions	0.3%
Residues in disallowed regions	0.4%