Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 5.21 10 0.0016 0.07 13 8.2 0.65 0 0.1112 0.79 0 0.2311 1.48 2 5.13 20 0.0022 0.07 13 8.1 0.65 0 0.2070 1.31 0 0.2618 1.66 3 5.19 22 0.0021 0.07 13 8.2 0.65 0 0.1718 1.26 0 0.2580 1.39 4 5.19 15 0.0017 0.07 13 8.1 0.65 0 0.1313 0.98 0 0.2403 1.73 5 5.22 23 0.0023 0.08 13 8.5 0.65 0 0.1687 0.93 0 0.2579 2.03 6 5.31 13 0.0015 0.06 13 8.7 0.65 0 0.0914 0.72 0 0.2438 1.52 7 5.25 30 0.0025 0.09 13 8.6 0.65 0 0.1679 1.23 0 0.2567 2.14 8 5.28 20 0.0032 0.21 13 8.1 0.65 0 0.1939 1.46 0 0.2734 1.63 9 5.25 17 0.0025 0.12 13 8.4 0.65 0 0.1176 0.90 0 0.2204 1.60 10 5.32 20 0.0022 0.09 13 9.0 0.65 0 0.1039 0.69 0 0.2259 1.69 11 5.29 20 0.0021 0.08 14 8.8 0.65 0 0.1549 1.11 0 0.2427 1.74 12 5.34 28 0.0032 0.14 13 9.0 0.65 0 0.1082 0.67 0 0.2800 1.86 13 5.40 21 0.0029 0.14 13 8.9 0.65 0 0.0981 0.68 0 0.3733 1.90 14 5.48 21 0.0037 0.25 14 8.7 0.65 0 0.1626 1.14 0 0.2409 1.61 15 5.40 15 0.0038 0.25 13 8.9 0.65 0 0.1026 0.76 0 0.2561 1.75 16 5.53 31 0.0043 0.30 14 9.0 0.65 0 0.1307 0.94 0 0.2486 1.82 17 5.46 25 0.0034 0.18 13 9.6 0.65 0 0.1877 1.44 0 0.2882 2.33 18 5.52 31 0.0055 0.31 13 8.8 0.65 0 0.2228 1.34 0 0.2268 1.68 19 5.58 19 0.0044 0.31 14 9.6 0.65 0 0.1501 0.96 0 0.2773 1.49 20 5.62 16 0.0026 0.12 14 10.0 0.65 0 0.1259 0.93 0 0.2408 1.36 Ave 5.35 21 0.0029 0.15 13 8.8 0.65 0 0.1454 1.01 0 0.2572 1.72 +/- 0.14 6 0.0010 0.09 0 0.5 0.00 0 0.0380 0.25 0 0.0323 0.24 Min 5.13 10 0.0015 0.06 13 8.1 0.65 0 0.0914 0.67 0 0.2204 1.36 Max 5.62 31 0.0055 0.31 14 10.0 0.65 0 0.2228 1.46 0 0.3733 2.33 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG12 ILE 27 - H ILE 51 6.20 8 0.02 0.03 ++ + ++ + *+ peak 4938 Upper HA ASP 32 - HG3 LYS 35 4.46 9 0.02 0.04 ++++* + + + + peak 5121 Upper HA PHE 34 - QG2 ILE 37 4.85 20 0.03 0.05 ++++++*+++++++++++++ peak 5194 Upper HB2 PHE 34 - QG2 ILE 37 4.24 13 0.03 0.08 + +++ ++ +++ + ++* peak 5198 Upper H GLN 36 - QG2 ILE 37 5.72 7 0.01 0.03 ++ * + + + + peak 5245 Upper HA ILE 37 - HZ PHE 83 4.90 15 0.02 0.04 +++++ *+ ++++ ++ ++ peak 5297 Upper QG2 ILE 37 - HZ PHE 70 3.98 18 0.03 0.06 +*++++++++++++++ ++ peak 5301 Upper QD1 ILE 37 - HA SER 75 5.12 8 0.02 0.04 ++++ + + * + peak 5274 Upper QD1 ILE 37 - QB ALA 78 2.82 16 0.03 0.05 ++++++*+ ++ + +++++ peak 7158 Upper HG12 ILE 39 - HB3 ASP 71 5.61 11 0.02 0.03 ++ + + + ++*+++ peak 6270 Upper QD1 ILE 40 - HA PHE 70 5.08 10 0.02 0.04 + ++ +* + ++++ peak 5429 Upper HB3 LYS 41 - HB THR 42 6.20 20 0.06 0.12 +++++++++++++++++*++ peak 7084 Upper HB3 LYS 41 - HA ASP 71 4.15 10 0.02 0.04 + + + +++* + + + peak 6263 Upper HG3 LYS 41 - H THR 42 3.94 19 0.04 0.05 +++++++++*+++++++ ++ peak 179 Upper HA ALA 78 - HB2 ASP 81 4.01 18 0.03 0.04 +*++++++++++ + +++++ peak 4475 Upper QG2 ILE 80 - H PHE 83 4.92 10 0.02 0.04 + ++ * +++++ + peak 6609 Upper HA TRP 82 - QE PHE 83 6.20 20 0.06 0.07 ++++++++++++++++*+++ peak 6560 Upper QD PHE 83 - H LYS 86 5.27 6 0.01 0.03 + + * ++ + peak 6671 Upper H ASP 84 - H VAL 95 4.80 13 0.02 0.04 +++++ +++ + + * ++ peak 6618 Upper HA ASP 84 - QG1 VAL 95 4.57 6 0.01 0.04 ++ + + + * peak 6636 Upper HB3 ASP 84 - HB VAL 95 4.43 18 0.04 0.05 +++++++*+ ++++ +++++ peak 6880 VdW HA ASP 72 - CD PRO 73 2.60 20 0.25 0.26 ++++++*+++++++++++++ VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.26 0.28 +++++++*++++++++++++ VdW C ASP 72 - CD PRO 74 3.10 20 0.22 0.22 ++++++*+++++++++++++ VdW C ASP 72 - HD2 PRO 74 2.50 20 0.57 0.57 ++++++*+++++++++++++ VdW N PRO 73 - CD PRO 74 3.05 20 0.62 0.62 ++++++*+++++++++++++ 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 0.25 0.25 +++++++*++++++++++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.36 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 +++++++*++++++++++++ 21 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 : 0.963 +/- 0.002 (0.960..0.966, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 27.462 +/- 0.673 % (26.404..29.138) Q normalized by tensor : 20.363 +/- 0.735 % (19.538..22.085) Alignment tensor magnitude : 9.199 +/- 0.125 Hz (8.967..9.364, best 9.252; input 9.252) Alignment tensor rhombicity : 0.399 +/- 0.014 (0.364..0.420, best 0.384; input 0.384) Orientation 2: Correlation coefficient : 0.960 +/- 0.002 (0.957..0.963, best in conformer 10) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.095 +/- 0.526 % (27.148..28.961) Q normalized by tensor : 19.960 +/- 0.475 % (18.945..20.824) Alignment tensor magnitude : -8.739 +/- 0.126 Hz (-8.474..-8.931, best -8.931; input -8.931) Alignment tensor rhombicity : 0.441 +/- 0.020 (0.393..0.466, best 0.427; input 0.427) 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 : 0.67 +/- 0.05 A (0.58..0.76 A; 20 structures)