Table 2.

Structural statistics for the calculated ensembles of 50 low-energy structures

	With dipolar couplings (Structure set 1)	Without dipolar couplings (Structure set 2)
RMS deviations from ideal covalent geometry
Bonds (Å)	0.00333 ± 0.00007	0.00252 ± 0.000021
Angles (deg.)	0.492 ± 0.0069	0.347 ± 0.0018
Impropers (deg.)	0.384 ± 0.0079	0.247 ± 0.0037
RMS deviations from experimental restraintsa
NOE (Å)	0.0439 ± 0.0009	0.0350 ± 0.00025
Dihedrals (deg.)	0.655 ± 0.045	0.412 ± 0.0227
Dipolar (Hz)	1.159 ± 0.042
Structural quality and coordinate precision
Backbone RMSD to mean (Å) residues 1–129	0.50 ± 0.13	0.60 ± 0.14
Backbone RMSD to X-ray (Å) residues 1–129	1.49 ± 0.10	1.69 ± 0.12
Backbone RMSD to mean (Å) for the 117 well defined residuesb	0.43 ± 0.10	0.42 ± 0.07
Backbone RMSD to X-ray (Å) for the 117 well defined residuesb	1.32 ± 0.08	1.50 ± 0.08
Percentage of residues in the most favoured regions of the Ramachandran plotc	74.2 ± 2.0	65.9 ± 2.6

^a For each of the structures in set 1, there are 0 or 1 NOE violations >0.5 Å, 0 or 1 dihedral violations >5°, and 3–8 dipolar violations >3 Hz. None of the structures in set 2 have NOE or dihedral violations >0.5 Å or 5°, respectively.

^b The residues excluded are those where for the ensemble of NMR structures in set 1 there is a backbone RMSD to the mean structure >0.8 Å (residues 22, 46–48, 68–71, 102, 128–129) or where the RMSD between the mean NMR structure from set 1 and the X-ray structure is >3 Å (residue 117).

^c Calculated using the program PROCHECK (Laskowski et al. 1993).