Table 1.

Structural statistics for CpAcp SH3b6 ¹.

Conformationally Restricting Constraints 2
NOE-based distance constraints
Total	822
Intra-residue (i = j)	168
Sequential (|i − j| = 1)	222
Medium-range (1< |i − j| <5)	69
Long-range (|i − j| ≥ 5)	363
Hydrogen bond constraints
Long-range (|i − j| ≥ 5)/total	46/54
Dihedral angle constraints	50
Residue Constraint Violations 2
Average number of distance violations per structure
0.1–0.2 Å	3.05
0.2–0.5 Å	0.35
>0.5 Å	0
Average RMS distance violation/constraint (Å)	0.01
Maximum distance violation (Å)	0.36
Average number of dihedral angle violations per structure
1–10°	0.25
>10°	0
Average RMS dihedral angle violation/constraint (degree)	0.12
Maximum dihedral angle violation (degree)	1.90
RMSD from average coordinates 2,3
Backbone/heavy atoms (Å)	0.3/0.9
Structure Quality Factors
Ramachandran plot statistics 2,3
Most favored/allowed regions (%)	98.0/2.0
Disallowed regions (%)	0.0
Global quality scores(raw/Z-score) 2
Verify3D	0.47/0.16
Prosall	0.31/−1.41
Procheck(phi-psi) 3	−0.36/−1.10
Procheck(all) 3	−0.13/−0.77
Molprobity clash	17.01/−1.39
RPF Scores 4
Recall/precision	0.999/0.943
F-measure/DP-score	0.971/0.875

¹ Structural statistics were computed for the ensemble of 20 deposited structures. ² Calculated using the PSVS 1.4 program. Residues (469–535) were analyzed. ³ Ordered residues ranges (with the sum of φ and ψ order parameters > 1.8): 470–475, 480–484, 492–496, 498–508, 511–516, and 520–529. ⁴ RPF scores reflected the goodness-of-fit of the final ensemble of structures, including disordered residues, to the NMR data.