TABLE 1.

NMR data and structure determination details for HYB^ΔC

NMR data
All NOE distance restraintsa	1087
Intra-residue	224
Sequential (|i–j| = 1)	338
Medium range (1 <|i–j|<5)	193
Long range (|i–j|≥5)	344
Hydrogen bond restraints	21
Dihedral angle restraints (ϕ, ψ)b	110
Residual dipolar coupling restraints	55
Energy statistics X-PLOR energy (kcal mol−1)
Enoe	76.1 ± 4.8
Ecdih	1.26 ± 0.26
Erdc	20.2 ± 3.7
Deviations from idealized covalent geometryc
R.m.s. deviations of bond lengths (Å)	0.0031 ± 0.0031
R.m.s. deviations of bond angles (°)	0.430 ± 0.015
R.m.s. deviations of improper angles (°)	0.358 ± 0.011
Deviations from experimental restraints
R.m.s. deviations of distance restraints (Å)	0.0369 ± 0.0012
R.m.s. deviations of dihedral angle restraints (°)	0.265 ± 0.074
Ramachandran plot analysis (%)d
Residues in allowed region	96.9%
Residues in generally allowed regions	2.3%
Residues in disallowed regions	0.8%
Average R.m.s. deviations from mean structure (Å)e
Heavy atoms	1.29 ± 0.21
Backbone atoms (N, CA, C′, O)	0.63 ± 0.21

^a The distance restraints were obtained by classifying the NOE cross peaks into three categories: strong (1.8–2.9 Å), medium (1.8–3.5 Å), and weak (1.8–5.0 Å).

^b Dihedral angles of backbone φ and ψ were predicted by TALOS (30) using the chemical shifts of Cα, Cβ, Hα, N, and HN.

^c Twenty lowest-energy conformers with no NOE violations greater than 0.3 Å and no torsion angle violations greater than 3° were selected from 100 conformers to represent the NMR ensembles.

^d Calculated with PROCHECK-NMR (66).

^e Calculated with MOLMOL (67) over secondary structure region α1 (131–140), α2 (179–190), β1 (119–123), β2 (127–130) and β3 (154–158).