Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 2.12 15 0.0055 0.26 0 3.6 0.13 0 0.1732 1.61 10 0.1851 1.24 2 1.99 23 0.0048 0.24 0 4.0 0.15 0 0.1865 1.61 7 0.1315 0.89 3 2.90 28 0.0063 0.29 1 4.5 0.32 0 0.1251 1.08 11 0.1893 1.14 4 2.36 28 0.0065 0.26 0 4.7 0.13 0 0.2292 2.21 13 0.1624 1.12 5 2.85 17 0.0078 0.51 1 3.0 0.22 0 0.1489 1.24 9 0.1543 1.09 6 3.03 27 0.0050 0.26 0 3.7 0.14 0 0.1730 1.59 10 0.1581 1.06 7 2.68 18 0.0056 0.28 0 4.1 0.20 0 0.1747 1.62 10 0.1415 1.21 8 2.57 25 0.0062 0.26 0 4.7 0.13 0 0.2383 2.39 12 0.1820 1.28 9 2.97 31 0.0056 0.26 0 5.5 0.15 0 0.1908 1.70 11 0.1414 1.10 10 1.90 20 0.0068 0.34 0 3.6 0.14 0 0.1981 1.83 11 0.1646 1.08 11 3.47 21 0.0049 0.26 0 5.0 0.16 0 0.2575 2.47 9 0.1452 0.99 12 2.95 24 0.0057 0.26 0 4.6 0.16 0 0.2204 1.97 11 0.1527 1.05 13 3.06 22 0.0075 0.36 3 4.1 0.43 0 0.1826 1.56 10 0.1662 1.06 14 2.53 33 0.0080 0.47 0 4.9 0.14 0 0.1937 1.72 9 0.1874 1.24 15 2.51 38 0.0065 0.26 0 5.4 0.17 0 0.2708 2.27 8 0.1358 0.74 16 2.54 29 0.0051 0.26 0 6.2 0.17 0 0.3199 2.64 11 0.1557 0.86 17 3.55 26 0.0078 0.28 2 5.1 0.31 0 0.1464 1.29 13 0.1518 0.84 18 2.96 34 0.0053 0.26 3 6.2 0.26 0 0.2141 1.91 11 0.1744 1.29 19 2.26 22 0.0056 0.26 0 4.0 0.20 0 0.1484 1.42 11 0.1345 0.88 20 3.52 43 0.0073 0.26 3 5.8 0.32 0 0.1763 1.53 9 0.1659 1.22 Ave 2.74 26 0.0062 0.29 1 4.6 0.20 0 0.1984 1.78 10 0.1590 1.07 +/- 0.47 7 0.0010 0.07 1 0.9 0.08 0 0.0462 0.42 1 0.0175 0.15 Min 1.90 15 0.0048 0.24 0 3.0 0.13 0 0.1251 1.08 7 0.1315 0.74 Max 3.55 43 0.0080 0.51 3 6.2 0.43 0 0.3199 2.64 13 0.1893 1.29 Cut 0.02 0.20 5.00 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper QG2 THR 9 - HB2 GLN 83 4.60 11 0.02 0.03 + + ++* ++++ ++ peak 10008 Upper H ASN 11 - HD22 ASN 11 5.91 6 0.01 0.05 + *+ + + + peak 1076 Upper H ASP 12 - HB3 ASP 12 3.49 8 0.03 0.07 +* + + + +++ peak 1081 Upper HE21 GLN 25 - HA2 GLY 26 6.20 17 0.05 0.07 ++++++*++++++++ + + peak 9211 Upper HB2 LYS 39 - HD3 LYS 39 3.60 14 0.07 0.22 + +++ +++++++*++ peak 3620 Upper HA LYS 40 - HD3 LYS 40 4.04 6 0.02 0.12 + + * + + + peak 3655 Upper HB3 LYS 40 - HE3 LYS 40 3.83 15 0.03 0.05 ++++*+ ++++++ +++ peak 3721 Upper HG2 LYS 40 - HE3 LYS 40 3.44 8 0.03 0.11 + ++ + *+ + + peak 3732 Upper HG3 LYS 40 - HE2 LYS 40 2.93 14 0.03 0.05 ++*+++ + ++++ +++ peak 3733 Upper HG3 LYS 40 - HE3 LYS 40 3.12 8 0.02 0.04 + + + + + *+ + peak 3733 Upper HG3 LYS 44 - HD2 LYS 44 2.88 18 0.08 0.09 +++++ ++++++*+ +++++ peak 6108 Upper HG LEU 64 - H LYS 65 3.87 7 0.02 0.02 ++ ++++* peak 5796 Upper HB3 LYS 73 - HE2 LYS 73 3.72 7 0.02 0.05 ++ * + + + + peak 3892 Upper H ASN 88 - HB3 ASN 88 3.18 17 0.22 0.26 + *+++++++++++++++ peak 1581 Upper HB2 GLU 89 - HG2 GLU 89 2.87 10 0.05 0.09 * ++ + + ++++ + peak 5761 Upper HA PHE 93 - HB2 LYS 96 4.21 8 0.02 0.10 + ++ + + ++* peak 8207 Upper HB2 ARG 95 - H LYS 96 3.75 6 0.03 0.11 ++ + + * + peak 1637 Upper H ILE 97 - HG3 GLU 98 6.20 11 0.04 0.13 ++ ++ ++ *++ + + peak 9391 Upper HB2 GLU 112 - HG2 GLU 112 2.88 10 0.04 0.08 + + + ++* ++++ peak 6365 Upper H LEU 114 - HB3 LYS 115 5.91 13 0.03 0.07 ++ +++ ++ ++ ++*+ peak 10443 Upper H LYS 115 - HB3 LYS 115 3.37 20 0.20 0.22 +++++++++++++++++*++ peak 1752 Ori 1 H ASN 8 - N ASN 8 -4.64 18 0.52 0.82 ++++++++++ +* ++++++ Ori 1 H ASN 10 - N ASN 10 2.34 20 0.94 1.28 +++++++*++++++++++++ Ori 2 H ASN 11 - N ASN 11 -10.09 18 0.52 0.79 +++++++ ++ +++++*+++ Ori 2 H GLU 21 - N GLU 21 -8.42 19 0.82 1.24 *+++++++++++++ +++++ Ori 2 H ASP 36 - N ASP 36 -11.78 6 0.17 0.86 + +* + + + Ori 1 H ASP 36 - N ASP 36 7.22 7 0.13 0.40 + + +++ +* Ori 1 H SER 58 - N SER 58 -2.21 10 0.35 1.29 + + + ++ ++ +*+ Ori 2 H GLN 85 - N GLN 85 -0.63 8 0.19 0.64 ++ * + ++ ++ Ori 2 H THR 108 - N THR 108 0.84 9 0.19 0.59 + + + *+++++ Ori 1 H ASP 109 - N ASP 109 -1.13 15 0.43 0.87 +++++ + +++++++ +* Ori 2 H ALA 124 - N ALA 124 -16.18 20 0.75 1.08 +++++++++*++++++++++ 21 violated distance restraints. 0 violated van der Waals restraints. 0 violated angle restraints. 11 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.976 +/- 0.001 (0.974..0.978, best in conformer 20) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.152 +/- 0.418 % (18.329..19.742) Q normalized by tensor : 17.364 +/- 0.434 % (16.481..18.194) Alignment tensor magnitude : 6.359 +/- 0.060 Hz (6.275..6.527, best 6.413; input 6.413) Alignment tensor rhombicity : 0.602 +/- 0.022 (0.562..0.658, best 0.602; input 0.602) Orientation 2: Correlation coefficient : 0.973 +/- 0.001 (0.970..0.975, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.840 +/- 0.553 % (20.686..22.678) Q normalized by tensor : 18.619 +/- 0.433 % (17.632..19.311) Alignment tensor magnitude : -6.691 +/- 0.066 Hz (-6.525..-6.802, best -6.669; input -6.669) Alignment tensor rhombicity : 0.282 +/- 0.023 (0.238..0.326, best 0.300; input 0.300) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.32 +/- 0.07 A (0.23..0.53 A; 20 structures) Average heavy atom RMSD to mean : 0.83 +/- 0.07 A (0.74..1.04 A; 20 structures)