Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 2.61 13 0.0037 0.26 0 4.2 0.14 0 0.2824 2.56 10 0.1365 0.99 2 3.01 33 0.0067 0.34 1 6.1 0.22 0 0.3308 3.06 9 0.1456 1.00 3 2.20 26 0.0048 0.26 1 4.3 0.29 0 0.3016 2.93 7 0.1641 1.04 4 2.81 24 0.0050 0.26 0 5.0 0.15 0 0.3678 3.49 11 0.1496 1.13 5 3.48 29 0.0062 0.27 1 6.9 0.23 0 0.3428 3.11 13 0.1563 1.00 6 2.29 11 0.0031 0.26 0 4.0 0.14 0 0.2448 2.40 10 0.1494 0.96 7 3.29 30 0.0069 0.47 0 5.8 0.14 0 0.3779 3.47 8 0.1593 1.13 8 3.56 28 0.0053 0.30 1 6.9 0.26 0 0.3908 3.77 9 0.1203 0.81 9 3.89 27 0.0072 0.44 0 5.9 0.15 0 0.2810 2.74 18 0.1978 1.17 10 2.99 21 0.0045 0.26 1 5.5 0.31 0 0.3316 3.06 9 0.1502 1.14 11 2.85 34 0.0058 0.27 1 6.2 0.22 0 0.3847 3.46 10 0.1210 0.84 12 2.84 28 0.0055 0.26 2 6.5 0.24 0 0.3079 2.82 13 0.1648 1.09 13 3.49 41 0.0070 0.24 1 6.6 0.20 0 0.3558 3.20 16 0.1466 0.92 14 3.28 28 0.0043 0.26 0 6.7 0.16 0 0.3424 2.85 13 0.1985 1.17 15 2.54 25 0.0042 0.26 0 5.3 0.15 0 0.2907 2.70 8 0.1166 0.92 16 3.22 33 0.0074 0.48 2 6.3 0.24 0 0.3651 3.16 11 0.1632 1.01 17 3.40 33 0.0060 0.37 1 6.3 0.22 0 0.3357 2.97 11 0.1531 1.10 18 2.25 30 0.0037 0.26 0 6.4 0.18 0 0.3487 3.03 9 0.1539 1.23 19 2.75 39 0.0071 0.35 2 5.3 0.23 0 0.3727 3.63 12 0.1757 1.02 20 3.54 23 0.0084 0.56 3 6.7 0.39 0 0.2806 2.57 9 0.1396 0.86 Ave 3.02 28 0.0056 0.32 1 5.9 0.21 0 0.3318 3.05 11 0.1531 1.03 +/- 0.47 7 0.0014 0.09 1 0.9 0.06 0 0.0400 0.36 3 0.0212 0.12 Min 2.20 11 0.0031 0.24 0 4.0 0.14 0 0.2448 2.40 7 0.1166 0.81 Max 3.89 41 0.0084 0.56 3 6.9 0.39 0 0.3908 3.77 18 0.1985 1.23 Cut 0.02 0.20 5.00 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 ILE 3 - H LEU 4 4.94 6 0.01 0.07 + + ++ * + peak 7308 Upper HB2 ASN 8 - QD1 LEU 82 4.36 12 0.03 0.07 ++++ ++* ++ + ++ peak 9101 Upper QG2 THR 9 - HB2 GLN 83 4.34 16 0.03 0.06 +++ +++ +++* ++++++ peak 10008 Upper HB2 LYS 16 - H LYS 17 3.49 20 0.04 0.05 +++++*++++++++++++++ peak 85 Upper HE21 GLN 25 - HA2 GLY 26 6.20 10 0.02 0.08 +++ + * +++++ peak 9211 Upper HA GLU 37 - HB3 LYS 40 3.73 11 0.03 0.09 + +* + ++ + ++++ peak 8045 Upper HA LEU 38 - QD1 LEU 38 3.54 8 0.02 0.05 +++ *+ + + + peak 3522 Upper QD2 LEU 38 - HG2 GLU 66 4.28 10 0.02 0.05 +++ ++ *+ + ++ peak 11064 Upper HB3 LYS 39 - H LYS 40 2.67 7 0.05 0.20 + * ++ + ++ peak 1252 Upper HA LYS 40 - HD2 LYS 40 3.30 18 0.06 0.24 ++++++++ +++*+++++ + peak 3655 Upper HB2 LYS 40 - HD2 LYS 40 3.12 20 0.26 0.36 ++++++++*+++++++++++ peak 3665 Upper HG LEU 64 - HA LYS 65 3.91 17 0.03 0.04 +++++++++ ++++++ +* peak 4800 Upper HB3 LYS 65 - QE PHE 93 4.47 10 0.02 0.04 + + ++ +* + + ++ peak 4672 Upper HA LYS 73 - HG3 LYS 73 3.76 7 0.04 0.44 + + + * ++ + peak 5128 Upper HA LYS 73 - HD2 LYS 73 3.81 8 0.01 0.04 ++ +* + ++ + peak 5184 Upper QG2 VAL 78 - QD PHE 79 4.66 15 0.02 0.03 +++ ++++++ + *+ +++ peak 4648 Upper HB3 GLU 91 - H GLU 92 3.44 8 0.02 0.07 + + + +*+ ++ peak 7765 Upper HA PHE 93 - HB2 LYS 96 4.18 7 0.02 0.04 + ++*+ ++ peak 8208 Upper HB2 PHE 93 - H LYS 94 3.98 12 0.03 0.05 + + ++ +++*+ ++ + peak 587 Upper H LYS 96 - HB2 LYS 96 3.51 8 0.03 0.08 ++ + * ++ + + peak 6081 Upper HA LYS 96 - HD2 LYS 96 3.36 9 0.10 0.24 ++ + + +* + ++ peak 6078 Upper HB3 LYS 96 - HD2 LYS 96 2.71 9 0.05 0.13 ++ + + ++ * ++ peak 6098 HB3 LYS 96 - HD3 LYS 96 Upper HA GLN 100 - HG3 GLN 100 3.73 6 0.02 0.08 + ++* ++ peak 6278 Ori 1 H ASN 8 - N ASN 8 -4.64 11 0.22 0.66 +* +++ ++ + + ++ Ori 1 H ASN 10 - N ASN 10 2.34 20 0.94 1.17 ++++++++*+++++++++++ Ori 2 H ASN 11 - N ASN 11 -10.09 13 0.36 0.74 + ++++++++++ + * Ori 2 H GLU 21 - N GLU 21 -8.42 20 0.73 1.23 +++++++++++++++++*++ Ori 1 H GLY 26 - N GLY 26 -6.15 6 0.16 1.10 + + + ++ * Ori 1 H SER 58 - N SER 58 -2.21 7 0.34 1.17 ++ + + * ++ Ori 1 H LEU 63 - N LEU 63 0.62 7 0.21 0.74 * + + ++ ++ Ori 2 H GLN 85 - N GLN 85 -0.63 9 0.22 0.65 ++ *+ + ++ + + Ori 2 H GLU 89 - N GLU 89 -7.85 6 0.12 0.59 + * ++ + + Ori 1 H GLU 98 - N GLU 98 9.80 10 0.20 0.44 + ++ +++ + ++* Ori 2 H THR 108 - N THR 108 0.84 7 0.11 0.36 + + * +++ + Ori 1 H ASP 109 - N ASP 109 -1.13 15 0.38 0.83 ++* ++ ++++ ++++ ++ Ori 2 H ALA 124 - N ALA 124 -16.18 20 0.84 1.05 +++++++++++++*++++++ 23 violated distance restraints. 0 violated van der Waals restraints. 0 violated angle restraints. 13 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.975 +/- 0.002 (0.972..0.979, best in conformer 4) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.348 +/- 0.608 % (18.091..20.689) Q normalized by tensor : 17.396 +/- 0.603 % (16.247..18.603) Alignment tensor magnitude : 6.397 +/- 0.063 Hz (6.305..6.537, best 6.382; input 6.382) Alignment tensor rhombicity : 0.609 +/- 0.017 (0.574..0.641, best 0.586; input 0.586) Orientation 2: Correlation coefficient : 0.971 +/- 0.001 (0.969..0.974, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.470 +/- 0.575 % (21.244..23.386) Q normalized by tensor : 19.105 +/- 0.531 % (17.987..19.809) Alignment tensor magnitude : -6.696 +/- 0.065 Hz (-6.582..-6.825, best -6.703; input -6.703) Alignment tensor rhombicity : 0.293 +/- 0.022 (0.253..0.325, best 0.308; input 0.308) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.32 +/- 0.08 A (0.25..0.53 A; 20 structures) Average heavy atom RMSD to mean : 0.89 +/- 0.12 A (0.77..1.21 A; 20 structures)