Table 1. NMR constraints and structural statistics for C72S.

RMSD, root mean square deviation.

Distance constraints
Total NOE	859
Intraresidue	341
Sequential (∣I–J∣=1)	184
Medium range (∣I–J∣≤4)	78
Long range (∣I–J∣>4)	61
Hydrogen bond constraints	61
Total dihedral angle constraints	134
Φ	67
Ψ	67
RMSD (Å) with respect to the average structure
Well-defined regions (residues 8–49 and 52–74)
Backbone	0.4±0.1
Heavy atoms	0.8±0.2
All residues (residues 1–80)
Backbone	1.9±0.4
Heavy atoms	2.2±0.4
Total energy after water refinement (kcal/mol)	−2700±100
RMSD from idealized covalent geometry
Bonds (Å)	0.0153±0.0005
Angles (°)	2.10±0.07
Impropers (°)	2.6±0.1
Ramachandran statistics
Most favoured regions	85.2%
Additionally allowed regions	13.6%
Generously allowed regions	1.1%
Disallowed regions	0.0
BioMagResBank accession code	16719
PDB code	2L95