Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 5.75 36 0.0040 0.23 14 10.1 0.65 0 0.2641 1.54 0 0.3647 2.26 2 5.85 35 0.0043 0.25 14 10.4 0.65 0 0.2085 1.35 0 0.4026 2.73 3 5.85 54 0.0047 0.27 14 10.5 0.64 0 0.1343 1.06 0 0.3616 2.52 4 5.97 54 0.0061 0.24 14 10.1 0.65 0 0.5613 3.72 0 0.4781 3.56 5 5.98 55 0.0052 0.25 14 11.1 0.65 0 0.2130 1.42 0 0.3794 2.49 6 5.98 30 0.0046 0.27 14 11.3 0.65 0 0.1538 1.06 0 0.4331 3.07 7 5.96 43 0.0047 0.24 14 11.1 0.65 0 0.2211 1.41 0 0.3821 2.86 8 5.99 47 0.0048 0.23 14 11.5 0.65 0 0.2643 1.56 0 0.3990 2.30 9 5.99 42 0.0050 0.27 14 10.8 0.65 0 0.1594 1.14 0 0.4241 2.91 10 5.97 43 0.0045 0.26 14 10.8 0.65 0 0.1988 1.39 0 0.3887 2.79 11 6.00 46 0.0052 0.24 15 10.7 0.65 0 0.2964 1.82 0 0.4836 3.39 12 5.96 42 0.0044 0.23 16 11.1 0.64 0 0.2434 1.53 0 0.3896 2.53 13 6.03 36 0.0045 0.26 15 10.6 0.64 0 0.1780 1.48 0 0.4156 2.39 14 6.05 51 0.0057 0.29 14 10.8 0.65 0 0.1744 1.17 0 0.4352 2.97 15 6.01 43 0.0050 0.25 14 11.1 0.65 0 0.2224 1.43 0 0.4514 3.09 16 6.21 37 0.0075 0.46 14 10.5 0.65 0 0.1919 1.29 0 0.4096 3.11 17 6.17 60 0.0066 0.26 15 10.3 0.64 0 0.5588 3.75 0 0.4031 2.71 18 6.19 35 0.0055 0.27 15 11.4 0.65 0 0.1573 1.10 0 0.4211 2.36 19 6.17 51 0.0051 0.22 14 11.7 0.64 0 0.2913 1.65 0 0.4313 2.82 20 6.19 49 0.0056 0.24 14 11.6 0.65 0 0.3250 2.01 0 0.3806 2.27 Ave 6.01 44 0.0052 0.26 14 10.9 0.65 0 0.2509 1.64 0 0.4117 2.76 +/- 0.12 8 0.0008 0.05 1 0.5 0.00 0 0.1147 0.74 0 0.0330 0.36 Min 5.75 30 0.0040 0.22 14 10.1 0.64 0 0.1343 1.06 0 0.3616 2.26 Max 6.21 60 0.0075 0.46 16 11.7 0.65 0 0.5613 3.75 0 0.4836 3.56 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 - H PHE 97 5.08 9 0.02 0.05 + ++++++ * + peak 6956 Upper H GLN 19 - HB2 LYS 94 4.98 7 0.01 0.05 + + * + + + + peak 6871 Upper HA GLN 19 - H ALA 66 3.96 7 0.02 0.08 ++ *++ + + peak 7141 Upper HB2 GLN 19 - HB2 LYS 94 4.85 7 0.02 0.06 ++++ * + + peak 6865 Upper H GLY 22 - HD22 ASN 91 6.20 8 0.03 0.06 +++ + +* + + peak 6782 Upper QD1 ILE 27 - HB3 PRO 49 5.32 12 0.03 0.06 +++++ ++ +++ * + peak 5638 Upper QD1 ILE 27 - QG2 ILE 51 3.26 7 0.02 0.04 + *+ + + ++ peak 4979 Upper H SER 29 - QG2 VAL 30 4.03 7 0.02 0.04 + ++ *+ + + peak 5024 Upper HB3 SER 29 - HZ PHE 88 4.19 6 0.01 0.04 + * + + + + peak 4848 Upper HA ASP 32 - HG3 LYS 35 4.37 20 0.04 0.07 ++++++++++++++++++*+ peak 5238 Upper HB2 ASP 32 - H TYR 33 3.75 9 0.01 0.04 ++ +* + ++ + + peak 4114 Upper HA PHE 34 - QG2 ILE 37 4.59 20 0.06 0.11 +++*++++++++++++++++ peak 5194 Upper QD PHE 34 - QG2 ILE 37 4.14 7 0.01 0.05 + + +++ * + peak 5302 Upper QG2 ILE 37 - HZ PHE 70 3.94 11 0.02 0.06 ++ * +++ ++ ++ + peak 4623 Upper QG2 ILE 37 - QD PHE 83 4.73 15 0.03 0.06 + + ++ ++ ++++ +*+++ peak 4738 Upper HG13 ILE 37 - QB ALA 78 4.40 11 0.03 0.07 +++ + ++++++ * peak 6454 Upper QD1 ILE 37 - HA SER 75 4.82 17 0.03 0.05 ++ *+ ++++++ +++++++ peak 5274 Upper H ILE 39 - HB3 ASP 71 5.05 13 0.03 0.04 ++ * +++++ ++ +++ peak 5351 Upper QG2 ILE 39 - HA ASP 71 4.97 14 0.02 0.05 *++++ ++ + +++ +++ peak 5369 Upper QG2 ILE 40 - HG2 PRO 49 4.46 8 0.02 0.04 + ++ + ++* + peak 5643 Upper H LYS 41 - HB3 MET 50 5.73 20 0.04 0.07 ++++*+++++++++++++++ peak 5697 Upper HA LYS 41 - HE3 LYS 41 5.63 6 0.01 0.05 *+ + + + + peak 2127 Upper HB2 LYS 41 - HG3 MET 50 4.47 6 0.01 0.04 ++ * + + + peak 5668 Upper HB2 LYS 41 - H PHE 70 6.20 18 0.03 0.06 + *+++++++++++++ +++ peak 6235 Upper HB3 LYS 41 - HB THR 42 6.20 20 0.09 0.11 +++*++++++++++++++++ peak 7084 Upper HB3 LYS 41 - HA ASP 71 3.93 19 0.03 0.05 ++++++*+++++++++++ + peak 6263 Upper HG3 LYS 41 - HE3 LYS 41 4.08 6 0.04 0.12 +* + + + + peak 2131 Upper HG3 LYS 41 - H THR 42 3.73 20 0.08 0.10 +++++++++*++++++++++ peak 179 Upper QG2 THR 42 - H MET 50 4.56 20 0.06 0.07 +++++++*++++++++++++ peak 5509 Upper H ASN 43 - H GLN 48 4.01 10 0.02 0.04 ++ + ++++* ++ peak 5520 Upper H GLN 48 - HG3 GLN 48 3.79 11 0.02 0.04 ++ + +++ + ++ *+ peak 808 Upper HG3 PRO 49 - H ILE 51 6.20 20 0.24 0.27 ++*+++++++++++++++++ peak 5627 Upper H MET 50 - QE MET 50 4.08 6 0.02 0.05 ++ + + + * peak 2479 Upper HB2 MET 50 - H SER 69 4.01 10 0.02 0.03 +++++ + + *+ + peak 6179 Upper HB VAL 68 - QG1 VAL 95 5.20 14 0.03 0.07 ++ ++++ +++ +++*+ peak 6901 Upper HA ALA 78 - HB2 ASP 81 3.80 20 0.07 0.13 ++++++++++++++++*+++ peak 4475 Upper HA TRP 82 - QE PHE 83 6.07 20 0.09 0.15 ++++++++++++++++*+++ peak 6560 Upper H ASP 84 - QG1 VAL 95 4.60 17 0.04 0.09 +++*++ + ++++++++++ peak 6633 Upper HB3 ASP 84 - H VAL 95 4.87 20 0.06 0.08 ++++++++++*+++++++++ peak 6624 Upper HB3 ASP 84 - HB VAL 95 4.36 8 0.02 0.04 ++ + + ++* + peak 6631 Upper H GLY 85 - HB VAL 95 4.88 9 0.01 0.03 ++ ++ ++ + + * peak 6646 Upper HG2 LYS 86 - HD3 LYS 86 2.98 10 0.02 0.04 ++ + + + + + *++ peak 3616 Upper HB3 PHE 88 - QG2 VAL 95 6.20 12 0.02 0.04 +*+++ ++ + + +++ peak 6887 Upper H ASN 91 - HB2 ASN 91 2.85 20 0.07 0.13 ++++++++++++++++*+++ peak 1020 Upper HB3 PRO 92 - H ILE 93 4.25 13 0.04 0.08 ++ * + + ++++++++ peak 4373 Upper HB2 LYS 94 - H VAL 95 4.24 9 0.03 0.09 + + ++ * + + + + peak 4383 Upper HA THR 99 - QG2 THR 99 2.98 6 0.05 0.21 + + + + *+ peak 4023 VdW CG2 ILE 37 - C ILE 37 2.90 20 0.24 0.26 ++++++++++++++++*+++ VdW HA ASP 72 - CD PRO 73 2.60 20 0.22 0.24 +*++++++++++++++++++ VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.30 0.33 +++++++++++*++++++++ 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 0.53 0.53 +++++++++++*++++++++ VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.36 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 0.37 +++++++++++*++++++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.45 0.46 +++++++++++*++++++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 +++++++++++*++++++++ 47 violated distance restraints. 14 violated van der Waals restraints. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.957 +/- 0.002 (0.952..0.961, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.243 +/- 0.696 % (27.861..30.779) Q normalized by tensor : 21.831 +/- 0.576 % (20.585..22.867) Alignment tensor magnitude : 9.146 +/- 0.086 Hz (8.984..9.355, best 9.224; input 9.224) Alignment tensor rhombicity : 0.394 +/- 0.016 (0.348..0.421, best 0.401; input 0.401) Orientation 2: Correlation coefficient : 0.959 +/- 0.004 (0.953..0.967, best in conformer 12) Q = rms(Dcalc-Dobs)/rms(Dobs): 28.197 +/- 1.342 % (25.594..30.236) Q normalized by tensor : 19.858 +/- 1.152 % (17.848..22.212) Alignment tensor magnitude : -8.843 +/- 0.138 Hz (-8.544..-9.058, best -8.936; input -8.936) Alignment tensor rhombicity : 0.432 +/- 0.015 (0.401..0.463, best 0.427; input 0.427) RMSDs for residues 12..96: Average backbone RMSD to mean : 0.23 +/- 0.04 A (0.16..0.30 A; 20 structures) Average heavy atom RMSD to mean : 0.68 +/- 0.05 A (0.62..0.80 A; 20 structures)