Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 4.90 65 0.0058 0.31 4 11.6 0.24 0 0.5230 4.45 12 0.1717 1.35 2 5.28 57 0.0064 0.32 3 12.1 0.29 2 0.5870 5.05 11 0.1795 1.53 3 4.68 51 0.0075 0.50 7 11.7 0.26 0 0.5431 4.63 10 0.1736 1.52 4 5.47 66 0.0073 0.39 5 12.6 0.29 0 0.5096 4.49 10 0.1806 1.79 5 4.61 67 0.0085 0.48 1 10.7 0.26 0 0.5418 4.89 12 0.2133 1.58 6 5.36 76 0.0102 0.49 1 10.5 0.42 2 0.5949 5.25 12 0.1815 1.43 7 5.51 72 0.0064 0.31 3 12.3 0.22 0 0.5629 4.06 14 0.1845 1.14 8 4.87 66 0.0071 0.34 3 13.5 0.23 2 0.6085 5.16 13 0.1983 1.12 9 5.03 63 0.0062 0.29 3 12.7 0.38 0 0.5070 4.54 13 0.1913 1.42 10 5.45 64 0.0080 0.33 5 12.2 0.38 2 0.6420 5.39 9 0.1695 1.32 11 6.05 69 0.0100 0.54 5 11.4 0.38 0 0.5380 4.44 9 0.1674 1.73 12 4.99 51 0.0111 0.72 1 9.9 0.24 0 0.4810 4.39 11 0.1578 1.13 13 6.31 67 0.0092 0.46 6 12.3 0.26 0 0.5299 4.48 11 0.1799 1.63 14 6.28 69 0.0071 0.26 3 14.0 0.29 2 0.6196 5.43 20 0.1935 1.04 15 5.80 66 0.0093 0.51 6 11.1 0.37 0 0.4875 4.16 10 0.1961 1.80 16 5.72 85 0.0083 0.33 5 13.3 0.27 1 0.6033 5.02 12 0.1659 1.37 17 6.37 71 0.0068 0.25 4 12.2 0.33 2 0.6258 5.50 14 0.2150 1.31 18 5.30 80 0.0069 0.26 2 12.0 0.29 0 0.5493 4.50 10 0.1529 1.39 19 4.68 71 0.0073 0.28 6 12.8 0.28 2 0.6028 5.22 9 0.1895 1.54 20 5.84 68 0.0093 0.72 2 12.2 0.25 0 0.5256 4.53 12 0.1764 1.28 Ave 5.42 67 0.0079 0.40 4 12.1 0.30 1 0.5591 4.78 12 0.1819 1.42 +/- 0.55 8 0.0015 0.14 2 1.0 0.06 1 0.0470 0.43 2 0.0160 0.22 Min 4.61 51 0.0058 0.25 1 9.9 0.22 0 0.4810 4.06 9 0.1529 1.04 Max 6.37 85 0.0111 0.72 7 14.0 0.42 2 0.6420 5.50 20 0.2150 1.80 Cut 0.02 0.20 5.00 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HG12 ILE 5 - QD PHE 79 4.75 9 0.02 0.06 + ++ + *+ +++ peak 4645 Upper QD2 LEU 6 - HG LEU 64 3.95 6 0.01 0.04 * ++ + + + peak 11611 Upper HA ILE 7 - QD1 LEU 80 3.47 6 0.01 0.03 * + + + + + peak 2492 Upper HG12 ILE 7 - QD1 ILE 18 3.89 20 0.04 0.06 +*++++++++++++++++++ peak 11580 Upper QD1 ILE 7 - H LEU 81 5.18 9 0.02 0.04 + + + + + * +++ peak 9087 Upper HB THR 9 - H GLN 83 4.54 9 0.02 0.05 ++ * + ++ ++ + peak 9997 Upper QG2 THR 9 - H ASN 11 3.74 19 0.04 0.07 ++++ +++++++*+++++++ peak 9143 Upper QG2 THR 9 - HB3 GLN 83 4.49 20 0.07 0.12 ++++++++++++++++*+++ peak 10755 Upper HA ASN 10 - QD1 ILE 15 4.85 6 0.01 0.05 + + +*++ peak 9175 Upper H ASN 11 - HB2 LEU 14 5.11 11 0.02 0.04 ++*+ + + + ++ ++ peak 9142 Upper H LEU 14 - QD1 LEU 14 3.71 6 0.01 0.05 + + * + ++ peak 1093 Upper H LYS 16 - HD2 LYS 16 3.61 18 0.16 0.23 +++++ + +++++++*++++ peak 459 H LYS 16 - HD3 LYS 16 Upper HA LYS 16 - HD2 LYS 16 4.25 9 0.04 0.11 + ++ *+++++ peak 2771 HA LYS 16 - HD3 LYS 16 Upper HB3 LYS 16 - HD2 LYS 16 2.77 17 0.09 0.20 +++++ + +++ ++++++*+ peak 2783 Upper HG3 LYS 16 - HE3 LYS 16 3.23 8 0.07 0.34 ++ * + ++ ++ peak 2805 Upper HD2 LYS 16 - H LYS 17 4.12 19 0.13 0.27 ++++++*++++ ++++++++ peak 7371 Upper HG2 LYS 20 - H GLU 21 3.57 7 0.02 0.03 *+ + + + ++ peak 123 Upper HG2 GLN 25 - HE22 GLN 25 3.96 6 0.04 0.13 + + *+ + + peak 928 Upper HE21 GLN 25 - HA2 GLY 26 6.20 15 0.04 0.11 + + +++++++ ++*+++ peak 9211 Upper HA SER 35 - HG3 LYS 39 5.94 6 0.03 0.11 ++ + + + * peak 9335 Upper HA ASP 36 - HE2 LYS 39 4.81 11 0.02 0.05 ++ +++ + +*+ + + peak 9346 Upper HA GLU 37 - HB3 LYS 40 3.64 20 0.06 0.12 ++++++++++++++*+++++ peak 8046 Upper H LEU 38 - HG LEU 38 4.31 20 0.10 0.12 *+++++++++++++++++++ peak 1236 Upper HA LEU 38 - QD1 LEU 38 3.49 11 0.03 0.06 +++ +++ * +++ + peak 3552 Upper QD1 LEU 38 - H LYS 39 4.45 6 0.02 0.10 ++ * + + + peak 217 Upper QD2 LEU 38 - HG2 GLU 66 4.05 20 0.05 0.06 +*++++++++++++++++++ peak 11064 Upper HA LYS 39 - HG3 LYS 39 3.70 6 0.01 0.07 ++ + + + * peak 3565 Upper HA LYS 39 - HB2 MET 42 4.31 6 0.02 0.08 +* + + + + peak 8057 Upper HB3 LYS 39 - H LYS 40 3.18 6 0.09 0.33 ++ + + * + peak 7473 Upper HG2 LYS 39 - H LYS 40 4.70 12 0.05 0.15 +++* + +++ ++ ++ peak 222 Upper HG3 LYS 39 - H LYS 40 3.82 7 0.01 0.05 ++* + + ++ peak 1256 Upper HG3 LYS 39 - HA LYS 40 3.30 19 0.14 0.26 ++++++++++++++ ++++* peak 3655 HA LYS 40 - HD3 LYS 40 Upper HB2 LYS 40 - HD2 LYS 40 2.84 14 0.22 0.72 + +++ + ++* ++ ++++ peak 3710 Upper HB2 LYS 40 - HE2 LYS 40 3.67 13 0.05 0.21 +++* + ++ ++ ++++ peak 3720 HB2 LYS 40 - HE3 LYS 40 Upper HB3 LYS 40 - HE2 LYS 40 3.39 13 0.15 0.26 ++++ + ++* + ++++ peak 3721 HB3 LYS 40 - HE3 LYS 40 Upper HG3 LYS 43 - H LYS 44 4.92 7 0.02 0.06 + ++ + *+ + peak 256 Upper HB2 LEU 45 - QD TYR 76 4.77 6 0.01 0.05 +++* + + peak 4609 Upper HA GLN 62 - H GLU 66 3.99 9 0.02 0.04 + + ++ * ++ + + peak 2093 Upper HA LEU 63 - HB2 GLU 66 4.50 7 0.01 0.03 ++ +++ * + peak 8111 Upper HA LEU 64 - HZ PHE 93 6.20 7 0.02 0.05 + + *++ + + peak 9688 Upper HB2 LEU 64 - QD2 LEU 68 5.41 15 0.03 0.04 ++ + +* +++ +++++++ peak 11074 Upper HG LEU 64 - H LYS 65 3.65 20 0.06 0.07 +++++++++++++++++++* peak 1429 Upper HB3 LYS 65 - QE PHE 93 4.21 11 0.04 0.10 * ++++++ + + + + peak 4672 Upper HG3 LYS 65 - H GLU 66 4.86 6 0.01 0.06 ++*+ + + peak 403 Upper HG3 MET 67 - QG2 ILE 71 6.20 8 0.01 0.04 ++ + + ++ +* peak 11079 Upper QD2 LEU 68 - HG3 GLU 69 6.20 19 0.05 0.09 ++ +++++++++*+++++++ peak 11489 Upper HA GLU 69 - HG2 GLU 69 3.28 20 0.07 0.25 ++++++++++++*+++++++ peak 5016 Upper HA LEU 70 - HD2 LYS 73 4.11 14 0.03 0.07 + +++*+++ + +++++ peak 11661 HA LEU 70 - HD3 LYS 73 Upper HB ILE 71 - QD TYR 76 6.20 13 0.02 0.05 ++ + + + ++++++*+ peak 9794 Upper QG2 ILE 71 - QD PHE 79 6.20 20 0.12 0.17 +++++++++++++*++++++ peak 9907 Upper HA LYS 73 - HD2 LYS 73 3.59 8 0.04 0.14 +* +++ + + + peak 5184 Upper HG2 LYS 73 - H LEU 74 4.33 9 0.05 0.15 ++* + + ++++ peak 7671 Upper QD1 LEU 80 - QG2 VAL 104 3.58 16 0.03 0.06 + +++ +++* +++ +++++ peak 11092 Upper HB3 LEU 82 - HG3 LYS 106 6.20 7 0.02 0.03 + + * + + ++ peak 9966 Upper HB3 GLN 83 - HB VAL 107 5.04 16 0.03 0.08 ++++ ++++ +++++ *++ peak 10315 Upper HE21 GLN 83 - QG2 THR 108 5.31 8 0.02 0.03 +* ++ ++ ++ peak 10014 Upper HA ASP 84 - QD2 LEU 90 4.45 8 0.02 0.04 + * + +++++ peak 10026 Upper HA GLU 87 - HB2 GLU 87 2.97 18 0.02 0.03 +++++++++++*+++ + ++ peak 5704 Upper HG3 GLU 87 - HB2 ASN 88 5.50 18 0.03 0.04 ++++++*++ +++++++++ peak 11462 Upper QD1 LEU 90 - HG3 GLU 91 5.16 18 0.04 0.06 ++++++* ++ +++++++++ peak 11569 Upper QD1 LEU 90 - HE3 LYS 94 4.21 7 0.02 0.12 + + + +* ++ peak 11307 HE3 LYS 94 - QG2 VAL 104 Upper HA PHE 93 - HB2 LYS 96 3.97 12 0.03 0.08 +++++ + + + +++ * peak 8208 Upper HA PHE 93 - HD2 LYS 96 4.44 8 0.02 0.10 *+ + ++ + + + peak 11310 HA PHE 93 - HD3 LYS 96 Upper HG3 LYS 94 - HE3 LYS 94 3.74 6 0.02 0.12 * + + + + + peak 6010 Upper HA LYS 96 - HD2 LYS 96 3.16 7 0.01 0.08 *+ + ++ + + peak 6078 Upper HG3 LYS 96 - H ILE 97 4.96 10 0.02 0.05 +++*+ + + + + + peak 7799 Upper QG2 ILE 97 - HB VAL 104 4.53 11 0.02 0.05 + + ++* ++ ++ ++ peak 10115 Upper HG2 GLU 98 - QG1 VAL 104 5.13 6 0.01 0.04 + +*+ + + peak 10232 Upper HG2 GLU 103 - H VAL 104 4.98 6 0.01 0.07 + + + ++* peak 7834 Upper QG1 VAL 107 - HB3 GLU 112 4.31 15 0.03 0.06 ++ ++*+++ + +++++ + peak 11063 Upper HA GLU 112 - HG3 LYS 115 5.13 7 0.01 0.05 + + +++ +* peak 10460 Upper H GLN 122 - HG2 GLN 122 4.16 13 0.02 0.15 + ++ +*+ + ++++++ peak 7051 VdW H LYS 16 - CG LYS 16 2.55 10 0.17 0.29 +++ + +*+ +++ VdW CG LYS 39 - N LYS 40 3.05 6 0.07 0.25 ++ + + + * VdW HA MET 42 - SD MET 42 2.80 6 0.08 0.29 +* + + + + VdW H LYS 73 - CG LYS 73 2.55 6 0.10 0.27 + + + + *+ VdW H LYS 73 - HG2 LYS 73 1.95 6 0.11 0.26 + + + ++ * Angle PSI ASN 8 115.90 155.90 8 4.74 5.50 + + + + + +* + Angle PHI THR 9 -122.60 -78.40 7 4.72 5.47 + + + + + * + Ori 1 H ASN 10 - N ASN 10 2.34 20 1.41 1.80 ++++++++++++++*+++++ Ori 2 H GLU 21 - N GLU 21 -8.42 19 0.48 0.89 +++ ++++++++++*+++++ Ori 1 H GLY 26 - N GLY 26 -6.15 6 0.14 0.81 + * + + ++ Ori 1 H ASP 34 - N ASP 34 12.82 10 0.24 0.64 + ++ + +++ +* + Ori 2 H ASP 36 - N ASP 36 -11.78 17 0.42 0.84 +++ ++++ *+ ++++++++ Ori 2 H LYS 53 - N LYS 53 7.35 6 0.14 0.62 ++ * + + + Ori 1 H SER 58 - N SER 58 -2.21 9 0.35 1.49 + *++++ ++ + Ori 2 H ASP 60 - N ASP 60 0.19 6 0.15 0.67 + * + +++ Ori 1 H GLN 62 - N GLN 62 -1.65 8 0.18 0.76 + ++ ++++ * Ori 1 H LEU 63 - N LEU 63 0.62 7 0.22 0.88 + + *+ + + + Ori 2 H ASP 86 - N ASP 86 4.04 12 0.28 0.61 +++++ +* + + + + + Ori 1 H GLU 92 - N GLU 92 5.79 7 0.17 0.73 + +++ * + + Ori 1 H GLU 98 - N GLU 98 9.80 8 0.16 0.32 + + +*+ + + + Ori 1 H ASP 109 - N ASP 109 -1.13 8 0.21 0.96 ++ +++++* Ori 2 H ALA 124 - N ALA 124 -16.18 20 1.02 1.18 +*++++++++++++++++++ 72 violated distance restraints. 5 violated van der Waals restraints. 2 violated angle restraints. 15 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.974 +/- 0.002 (0.970..0.977, best in conformer 15) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.959 +/- 0.677 % (18.739..21.356) Q normalized by tensor : 18.021 +/- 0.702 % (16.776..19.498) Alignment tensor magnitude : 6.390 +/- 0.040 Hz (6.325..6.455, best 6.432; input 6.432) Alignment tensor rhombicity : 0.601 +/- 0.022 (0.568..0.642, best 0.606; input 0.606) Orientation 2: Correlation coefficient : 0.972 +/- 0.002 (0.968..0.975, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.113 +/- 0.649 % (20.728..23.366) Q normalized by tensor : 18.766 +/- 0.545 % (17.580..20.126) Alignment tensor magnitude : -6.640 +/- 0.071 Hz (-6.490..-6.775, best -6.490; input -6.490) Alignment tensor rhombicity : 0.338 +/- 0.028 (0.265..0.388, best 0.311; input 0.311) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.37 +/- 0.08 A (0.26..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.95 +/- 0.11 A (0.81..1.21 A; 20 structures)