Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 4.92 13 0.0020 0.08 12 7.4 0.65 0 0.1316 0.98 0 0.1936 1.49 2 5.00 10 0.0020 0.10 13 7.4 0.65 0 0.1229 0.91 0 0.1612 1.06 3 4.96 12 0.0021 0.09 12 7.7 0.65 0 0.1119 0.80 0 0.2040 1.29 4 4.98 11 0.0029 0.16 12 7.4 0.65 0 0.1460 1.11 0 0.1576 1.00 5 5.01 19 0.0025 0.08 13 7.6 0.65 0 0.1211 0.71 0 0.3267 2.55 6 5.08 11 0.0022 0.10 12 7.7 0.65 0 0.1209 0.91 0 0.1754 0.94 7 4.99 16 0.0028 0.11 13 7.6 0.65 0 0.1295 1.00 0 0.1442 0.91 8 5.10 19 0.0037 0.15 12 8.2 0.65 0 0.1206 0.68 0 0.1634 0.79 9 5.06 25 0.0039 0.13 13 7.8 0.65 0 0.1176 0.77 0 0.2149 1.54 10 5.12 20 0.0030 0.12 13 8.4 0.65 0 0.0799 0.59 0 0.2087 1.32 11 5.16 13 0.0057 0.33 13 8.1 0.65 0 0.0801 0.57 0 0.1680 1.23 12 5.36 31 0.0058 0.23 13 8.3 0.65 0 0.1510 1.07 0 0.3360 2.75 13 5.31 27 0.0053 0.22 13 8.4 0.65 0 0.1376 0.81 0 0.1839 1.36 14 5.32 38 0.0057 0.18 13 8.4 0.65 0 0.1629 1.00 0 0.2264 1.34 15 5.31 30 0.0049 0.22 13 8.8 0.65 0 0.1695 1.20 0 0.1912 1.14 16 5.35 22 0.0078 0.42 12 8.1 0.65 0 0.1342 1.01 0 0.1577 1.28 17 5.31 39 0.0057 0.18 13 8.5 0.65 0 0.1445 0.98 0 0.2293 1.15 18 5.36 29 0.0056 0.26 13 8.5 0.65 0 0.1498 0.76 0 0.2089 1.27 19 5.37 36 0.0068 0.37 13 8.5 0.65 0 0.1297 0.81 0 0.1160 0.88 20 5.39 37 0.0060 0.23 13 8.9 0.65 0 0.1607 1.13 0 0.2150 1.24 Ave 5.17 23 0.0043 0.19 13 8.1 0.65 0 0.1311 0.89 0 0.1991 1.33 +/- 0.16 10 0.0018 0.10 0 0.5 0.00 0 0.0232 0.18 0 0.0526 0.48 Min 4.92 10 0.0020 0.08 12 7.4 0.65 0 0.0799 0.57 0 0.1160 0.79 Max 5.39 39 0.0078 0.42 13 8.9 0.65 0 0.1695 1.20 0 0.3360 2.75 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ILE 16 - QG1 VAL 95 4.51 6 0.03 0.11 +++ *+ + peak 4579 Upper HB ILE 16 - H ALA 98 4.71 6 0.02 0.08 +++ ++ * peak 7010 Upper HB2 PHE 17 - QB ALA 98 3.88 6 0.03 0.12 +++ +* + peak 4675 Upper HB3 PHE 17 - H THR 99 4.08 6 0.05 0.22 +++ ++ * peak 7020 Upper HA VAL 18 - HB2 LYS 94 6.20 6 0.02 0.10 + ++ + +* peak 6867 Upper HG12 ILE 27 - H ILE 51 6.20 9 0.02 0.03 + + + + * ++++ peak 4938 Upper QD PHE 34 - QG2 ILE 37 4.39 19 0.03 0.04 +++++++++ ++++++*+++ peak 5302 Upper QG2 ILE 37 - HZ PHE 70 4.16 9 0.02 0.05 + ++ ++*++ + peak 4777 Upper QD1 ILE 37 - QB ALA 78 3.00 17 0.03 0.04 ++++ ++ ++ ++++++*++ peak 7158 Upper HG12 ILE 40 - H LYS 41 4.36 7 0.01 0.03 ++ +++* + peak 4159 Upper HB2 LYS 41 - H PHE 70 6.20 7 0.02 0.04 + +++* + + peak 6235 Upper HB3 LYS 41 - HB THR 42 6.20 19 0.05 0.09 ++ +++++++++++++++*+ peak 7084 Upper HB3 LYS 41 - HA ASP 71 4.23 15 0.03 0.04 ++ +++++++ +++++* peak 5476 Upper HG2 MET 50 - H ILE 51 5.21 10 0.02 0.09 ++* + ++ ++ + + peak 225 Upper H ALA 76 - HB2 LYS 77 4.71 6 0.01 0.04 +++ ++ * peak 6369 Upper HA LYS 77 - HD3 LYS 77 3.90 6 0.02 0.09 ++* ++ + peak 3311 Upper HA ALA 78 - HB2 ASP 81 4.05 13 0.03 0.06 ++ ++ ++++++++* peak 4476 Upper HA ILE 80 - HB3 PHE 83 3.92 19 0.03 0.05 +++++++++++ +++++*++ peak 4491 Upper HA TRP 82 - QE PHE 83 6.20 20 0.08 0.10 +*++++++++++++++++++ peak 6560 Upper H ASP 84 - QG1 VAL 95 4.72 9 0.01 0.03 + ++* + ++ + + peak 6921 Upper HB3 ASP 84 - H VAL 95 5.16 11 0.03 0.08 + ++ ++*+++++ peak 6873 Upper H LYS 94 - HG3 LYS 94 4.39 8 0.04 0.15 + + + + *+ + + peak 1035 Upper HA ALA 98 - H THR 99 2.66 6 0.06 0.26 +++ +* + peak 465 Upper QB ALA 98 - H THR 99 3.49 6 0.05 0.22 ++* ++ + peak 4405 VdW HA ASP 72 - CD PRO 73 2.60 20 0.27 0.28 +++++++*++++++++++++ VdW CB ASP 72 - HD2 PRO 74 2.60 13 0.21 0.26 + + + ++++++* +++ VdW C ASP 72 - CD PRO 74 3.10 20 0.22 0.23 +++++++*++++++++++++ VdW C ASP 72 - HD2 PRO 74 2.50 20 0.58 0.58 +++++++*++++++++++++ VdW N PRO 73 - CD PRO 74 3.05 20 0.62 0.63 +++++++*++++++++++++ VdW N PRO 73 - HD2 PRO 74 2.45 20 0.65 0.65 +++++++*++++++++++++ VdW CD PRO 73 - CD PRO 74 3.20 20 0.52 0.53 ++++++++++++++*+++++ VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.35 0.36 ++++++++++++++*+++++ VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.28 0.28 +++++++*++++++++++++ VdW CG PRO 73 - CD PRO 74 3.20 20 0.24 0.25 ++++++++++++++*+++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.35 0.36 ++++++++++++++*+++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.44 0.45 ++++++++++++++*+++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 ++++++++++++++*+++++ 24 violated distance restraints. 13 violated van der Waals restraints. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.964 +/- 0.002 (0.961..0.967, best in conformer 19) Q = rms(Dcalc-Dobs)/rms(Dobs): 27.108 +/- 0.552 % (26.050..28.176) Q normalized by tensor : 19.914 +/- 0.491 % (19.221..21.239) Alignment tensor magnitude : 9.278 +/- 0.148 Hz (9.018..9.515, best 9.175; input 9.175) Alignment tensor rhombicity : 0.401 +/- 0.013 (0.375..0.426, best 0.425; input 0.425) Orientation 2: Correlation coefficient : 0.958 +/- 0.002 (0.955..0.963, best in conformer 10) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.608 +/- 0.737 % (26.838..29.705) Q normalized by tensor : 20.573 +/- 0.751 % (18.982..21.918) Alignment tensor magnitude : -8.620 +/- 0.155 Hz (-8.362..-8.889, best -8.827; input -8.827) Alignment tensor rhombicity : 0.447 +/- 0.014 (0.420..0.470, best 0.420; input 0.420) RMSDs for residues 12..96: Average backbone RMSD to mean : 0.24 +/- 0.06 A (0.16..0.38 A; 20 structures) Average heavy atom RMSD to mean : 0.64 +/- 0.06 A (0.56..0.76 A; 20 structures)