Table 1 NMR data and refinement... | American Society of Hematology

Table 1

NMR data and refinement statistics for SFTI-OPN

NMR constraints	Values
Distance restraints	98
Long range	8
Medium range	8
Sequential	43
Intra residual restraints	39
Dihedral restraints	5
NOE violations > 0.3 Å	0
Dihedral violations > 3.0°	0
Energies (kJ mol⁻¹)
Overall	−379.24 ± 12.79
Bonds	3.40 ± 0.56
Angles	20.47 ± 3.76
Improper	2.32 ± 0.57
van der Waals	−7.75 ± 7.34
NOE	7.28 ± 4.76
cDIH	0.17 ± 0.13
Dihedral	57.09 ± 9.47
Electrostatic	−462.23 ± 20.13
r.m.s.d.
Bonds (Å)	0.0039 ± 0.000 32
Angles (°)	0.58 ± 0.059
Improper (°)	0.35 ± 0.044
NOE (Å)	0.037 ± 0.011
cDIH (°)	0.78 ± 0.29
Ramachandran analysis (%; residue 1-3, 11-14)†
Most favoured	80.0
Additionally allowed	20.0
Generously allowed	0
Disallowed	0
Average pairwise r.m.s.d. (Å)*
Backbone	1.59 ± 0.79
Heavy atoms	2.93 ± 0.99
Backbone (residue 1-3, 11-14)	0.55 ± 0.33
Heavy atoms (residues 1-3, 11-14)	1.44 ± 0.44

NMR constraints	Values
Distance restraints	98
Long range	8
Medium range	8
Sequential	43
Intra residual restraints	39
Dihedral restraints	5
NOE violations > 0.3 Å	0
Dihedral violations > 3.0°	0
Energies (kJ mol⁻¹)
Overall	−379.24 ± 12.79
Bonds	3.40 ± 0.56
Angles	20.47 ± 3.76
Improper	2.32 ± 0.57
van der Waals	−7.75 ± 7.34
NOE	7.28 ± 4.76
cDIH	0.17 ± 0.13
Dihedral	57.09 ± 9.47
Electrostatic	−462.23 ± 20.13
r.m.s.d.
Bonds (Å)	0.0039 ± 0.000 32
Angles (°)	0.58 ± 0.059
Improper (°)	0.35 ± 0.044
NOE (Å)	0.037 ± 0.011
cDIH (°)	0.78 ± 0.29
Ramachandran analysis (%; residue 1-3, 11-14)†
Most favoured	80.0
Additionally allowed	20.0
Generously allowed	0
Disallowed	0
Average pairwise r.m.s.d. (Å)*
Backbone	1.59 ± 0.79
Heavy atoms	2.93 ± 0.99
Backbone (residue 1-3, 11-14)	0.55 ± 0.33
Heavy atoms (residues 1-3, 11-14)	1.44 ± 0.44

Average pairwise r.m.s.d. was calculated among 15 refined structures for mean global backbone and mean global heavy atoms.

Well-defined residues were chosen for analysis.