Table 1.

NMR restraints and structure statistics

Restraints and statistics
Total number of restraints	2380
NOE restraints	2080
Unambiguous	1676
Intraresidue	563
Sequential (|i - j| = 1)	488
Short-range (|i - j| = 2,3)	153
Medium-range (|i - j| = 4,5)	53
Long-range (|i - j| > 5)	419
Ambiguous	404
Dihedral angle restraints	212
Hydrogen bond restraintsa	88
Constraint violationsb
NOE violations > 0.5 Å	0
Dihedral violations > 5°	4
Deviation from idealized geometry
Bond lengths (Å)	5.55 × 10−3 ± 0.12 × 10−3
Bond angles (°)	0.74 ± 0.02
Impropers (°)	2.05 ± 0.10
Energies (kcal mol−1)
Total	−4334.8 ± 106.7
Van der Waals	−303.8 ± 23.9
Distance restraints	321.5 ± 17.3
RMSD from average structurec
All residues (236–298)
Backbone (N, Cα, C) (Å)	0.46 ± 0.07
Heavy atoms (Å)	1.29 ± 0.19
Ramachandran statisticsd
Most favored region (%)	65.0 (82.1)
Additionally allowed (%)	28.0 (17.2)
Generously allowed (%)	5.5 (0.6)
Disallowed (%)	1.5e (0.1)

^aHydrogen bond restraints were H^N-O distance of 1.8–2.3 Å and an N–O distance of 2.8–3.3 Å.

^bTotal number of violated constraints for the final ensemble of 15 water-refined structures including residues 1–163.

^cRMSD (from the mean) for residues in regions of definite secondary structure 35–42, 48–55, 58–63, 76–84, 105–115, 119–125, 127–134, 138–144, 155–159.

^dRamachandran statistics for residues 33–163 for the 15 structures in the final water refined ensemble. The numbers in the parenthesis indicate the statistics for residues in regions of definite secondary structure: 35–42, 48–55, 58–63, 76–84, 105–115, 119–125, 127–134, 138–144, 155–159.

^eA majority of the residues found in the disallowed regions of the Ramachandran plot belong to Asp71 that flanks the cis Pro72. The remainder of the disallowed residues preceded or followed those for which no mainchain ¹H,¹⁵N assignments were available.