Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 0.55 24 0.0042 0.10 1 2.1 0.27 0 0.2006 1.04 0 0.1292 0.86 2 0.59 26 0.0053 0.13 1 2.3 0.26 0 0.1769 1.25 0 0.0985 0.68 3 0.58 24 0.0050 0.14 1 2.2 0.27 0 0.1763 1.09 0 0.1283 0.83 4 0.65 24 0.0058 0.16 1 2.3 0.26 0 0.3301 1.61 0 0.0937 0.53 5 0.62 29 0.0062 0.24 1 2.5 0.27 0 0.0782 0.62 0 0.1310 0.91 6 0.76 29 0.0058 0.14 1 2.8 0.26 0 0.3246 1.43 0 0.1224 0.56 7 0.78 25 0.0056 0.13 2 2.3 0.26 0 0.2375 1.58 0 0.2212 1.72 8 0.87 39 0.0073 0.19 2 2.8 0.26 0 0.4212 3.48 0 0.1966 0.98 9 0.87 35 0.0074 0.31 1 3.2 0.27 0 0.1198 0.80 0 0.1339 0.92 10 0.91 31 0.0064 0.15 3 3.2 0.28 0 0.0922 0.67 0 0.2161 1.25 11 0.96 39 0.0084 0.24 1 3.2 0.26 0 0.1598 1.10 0 0.1170 0.62 12 0.93 28 0.0079 0.28 1 3.0 0.26 0 0.5550 4.59 0 0.1737 0.83 13 0.97 37 0.0084 0.24 2 3.2 0.27 0 0.1132 0.67 0 0.2112 1.59 14 1.03 50 0.0086 0.27 1 3.3 0.27 0 0.1996 1.57 0 0.2234 1.41 15 1.07 43 0.0103 0.26 1 3.2 0.26 0 0.3922 2.02 0 0.1276 0.90 16 1.05 47 0.0098 0.38 1 3.3 0.27 0 0.1079 0.88 0 0.1508 1.05 17 1.03 36 0.0084 0.23 2 3.3 0.26 0 0.1971 1.32 0 0.2146 1.46 18 0.98 36 0.0067 0.18 2 3.6 0.27 0 0.3939 3.29 0 0.2571 1.38 19 1.05 39 0.0088 0.31 2 3.6 0.27 0 0.1541 0.99 0 0.1922 1.40 20 1.12 50 0.0096 0.26 2 3.2 0.26 0 0.4265 3.23 0 0.1504 0.71 Ave 0.87 35 0.0073 0.22 1 2.9 0.27 0 0.2428 1.66 0 0.1645 1.03 +/- 0.18 8 0.0017 0.07 1 0.5 0.00 0 0.1326 1.08 0 0.0470 0.35 Min 0.55 24 0.0042 0.10 1 2.1 0.26 0 0.0782 0.62 0 0.0937 0.53 Max 1.12 50 0.0103 0.38 3 3.6 0.28 0 0.5550 4.59 0 0.2571 1.72 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QD1 LEU 19 - HD3 ARG 55 4.49 12 0.03 0.08 + + ++++++ +++* peak 4704 Upper QD2 LEU 19 - HA PHE 52 5.24 6 0.02 0.07 + ++ ++* peak 4113 Upper H LYS 22 - HG2 LYS 22 4.43 17 0.09 0.14 +++++++++++++ ++* + peak 557 Upper H LYS 22 - HG3 LYS 22 4.39 17 0.07 0.10 ++++*++++++++ +++ + peak 558 Upper QD PHE 23 - HB2 ARG 55 4.36 7 0.01 0.05 + * ++ + + + peak 4650 Upper QE PHE 23 - QE PHE 52 4.38 13 0.03 0.08 + ++ + +++ *+++++ peak 4634 Upper QE PHE 23 - HA ARG 56 4.00 10 0.02 0.04 ++++ *+++++ peak 4638 Upper QE PHE 23 - HB2 ARG 56 4.77 15 0.04 0.09 + + + + ++++++*++++ peak 4645 Upper HA HIS 25 - HB3 GLN 26 4.69 8 0.03 0.16 + + ++ * +++ peak 4187 Upper HA SER 30 - HD2 PRO 32 5.17 20 0.09 0.14 +++++++++++++*++++++ peak 4868 Upper HB2 SER 30 - HD2 PRO 32 4.13 18 0.05 0.06 +++++++++ +++ ++*+++ peak 4291 Upper HB3 SER 30 - HD2 PRO 32 4.02 19 0.05 0.06 +++++++++++*+++ ++++ peak 4265 Upper H ARG 34 - HG3 ARG 34 4.38 13 0.03 0.04 +++ ++* + + +++++ peak 627 Upper HB2 ARG 34 - QG1 VAL 48 4.03 14 0.03 0.06 ++*+ +++ + +++ + ++ peak 4064 QG2 VAL 16 - HD3 ARG 55 Upper HA HIS 36 - H LYS 39 4.00 6 0.01 0.04 + + + *++ peak 1000 Upper HA HIS 36 - HB3 LYS 39 3.68 20 0.04 0.08 +++++++*++++++++++++ peak 3754 Upper HA LEU 37 - HB3 ASN 40 3.96 19 0.04 0.06 *+++++ +++++++++++++ peak 3761 Upper HA ALA 38 - HG LEU 43 4.42 10 0.02 0.04 + ++ + *+ + +++ peak 4401 Upper QB ALA 38 - HG LEU 41 4.62 19 0.05 0.08 ++++++ ++++++*++++++ peak 4407 Upper H ASN 40 - HD22 ASN 40 4.86 7 0.01 0.04 + +* + ++ + peak 663 Upper HG LEU 43 - H THR 44 4.60 16 0.04 0.12 +++++ ++*+++ +++++ peak 202 Upper HA VAL 48 - H PHE 52 4.57 7 0.01 0.04 + + + + + +* peak 1038 Upper HA ILE 50 - QD1 ILE 50 3.81 11 0.03 0.05 + + ++*+ ++ +++ peak 2507 Upper HA ILE 50 - HB2 GLN 53 4.12 8 0.03 0.17 + * +++ ++ + peak 3805 Upper HA ILE 50 - HG3 GLN 53 4.83 8 0.04 0.13 ++++ +* + + peak 4600 Upper HA TRP 51 - QD PHE 52 5.13 20 0.08 0.18 ++++++++++++++*+++++ peak 4729 Upper HD1 TRP 51 - HD3 ARG 55 3.06 20 0.14 0.28 +++++++++++*++++++++ peak 4677 Upper HA GLN 53 - H ARG 55 4.56 12 0.04 0.12 ++++ ++ +++++ * peak 3823 Upper HG3 GLN 53 - H ASN 54 4.33 6 0.02 0.10 + + + + * + peak 270 Upper H ASN 54 - HB2 ASN 54 3.47 13 0.03 0.05 ++ ++++*++ ++++ peak 758 Upper HA ARG 56 - H LYS 58 4.32 6 0.02 0.11 + + + * + + peak 3843 Upper HA TYR 57 - HG3 LYS 58 5.06 9 0.05 0.26 + + ++ +++ + * peak 4851 Upper QD TYR 57 - HB3 LYS 58 4.41 11 0.02 0.05 *++ ++ +++ + + + peak 4717 VdW N ALA 31 - HD2 PRO 32 2.45 20 0.27 0.28 +++++++++*++++++++++ 33 violated distance restraints. 1 violated van der Waals restraint. 0 violated angle restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.982 +/- 0.002 (0.980..0.986, best in conformer 15) Q = rms(Dcalc-Dobs)/rms(Dobs): 18.118 +/- 0.882 % (16.421..19.379) Q normalized by tensor : 15.333 +/- 0.786 % (13.713..16.493) Alignment tensor magnitude : 13.185 +/- 0.112 Hz (12.977..13.380, best 13.326; input 13.326) Alignment tensor rhombicity : 0.306 +/- 0.022 (0.254..0.351, best 0.318; input 0.318) Orientation 2: Correlation coefficient : 0.961 +/- 0.006 (0.947..0.972, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 26.737 +/- 1.855 % (22.537..30.901) Q normalized by tensor : 22.526 +/- 1.765 % (18.545..25.884) Alignment tensor magnitude : -1.142 +/- 0.017 Hz (-1.106..-1.167, best -1.167; input -1.167) Alignment tensor rhombicity : 0.417 +/- 0.021 (0.359..0.451, best 0.420; input 0.420) RMSDs for residues 12..66: Average backbone RMSD to mean : 1.97 +/- 0.47 A (1.25..2.97 A; 20 structures) Average heavy atom RMSD to mean : 2.36 +/- 0.40 A (1.71..3.30 A; 20 structures)