. Author manuscript; available in PMC: 2010 Nov 10.

Published in final edited form as: Biochemistry. 2009 Nov 10;48(44):10509–10521. doi: 10.1021/bi901311p

Table 1.

NMR structure calculation parameters

Restraints used in structure calculation
Total number of NOE restraints	242
Sequential [(i-j)=1]	86
Medium-range (\|i-j\|≤4)	114
Ambiguous	42
Hydrogen-bond restraints	24
Dihedral angle restraints	31
CNS energy (kcal/mol) for the ensemble of 10 lowest energy structures
E_overall	58.27 ± 7.9
E_bond	2.75 ± 0.5
E_angle	25.92 ± 3.37
E_improper	4.22 ± 1.42
E_vdw	14.24 ± 1.86
E_noe	11.06 ± 1.51
E_cdih	0.07 ± 0.15
there were no violations >0.4 Å
Ramachandran plot summary (%)
Most favoured	91.8
Additionally allowed	3.5
Generously allowed	4.7
Disallowed	0
Average RMSD from mean structure (Å)
Backbone atoms	0.899
All heavy atoms	1.416

The default parameters and force constants of protein-allhdg.param and anneal.inp in CNS 1.1 were used for calculation.