Structural statistics: str target upper limits van der Waals RDCs function # rms max # sum max # rms max 1 3.89 1 0.0090 0.35 6 10.8 0.30 8 0.1773 0.69 2 3.67 0 0.0076 0.15 6 10.9 0.29 8 0.2053 0.74 3 3.86 0 0.0075 0.15 6 11.0 0.30 8 0.1889 0.69 4 3.76 1 0.0077 0.21 5 10.0 0.24 9 0.1999 0.67 5 3.99 2 0.0090 0.27 7 11.0 0.33 8 0.1556 0.71 6 4.03 1 0.0085 0.27 5 10.6 0.33 8 0.1744 0.66 7 3.77 1 0.0085 0.21 5 11.2 0.30 9 0.2351 0.85 8 3.79 1 0.0088 0.26 6 10.1 0.34 7 0.1602 0.63 9 3.94 0 0.0078 0.15 5 11.1 0.30 9 0.2147 0.70 10 3.78 3 0.0100 0.35 6 10.3 0.29 6 0.1604 0.61 11 3.78 3 0.0103 0.35 6 11.5 0.30 8 0.1641 0.68 12 4.34 2 0.0085 0.25 5 10.0 0.34 12 0.1895 0.77 13 3.99 1 0.0085 0.26 7 10.3 0.34 8 0.1620 0.74 14 3.99 0 0.0079 0.19 6 11.0 0.30 10 0.1872 0.84 15 3.73 1 0.0080 0.25 6 10.8 0.34 9 0.1799 0.95 16 3.74 1 0.0082 0.26 6 10.6 0.34 9 0.1667 0.76 17 3.97 3 0.0101 0.25 6 10.9 0.35 8 0.1617 0.81 18 3.99 2 0.0088 0.25 6 10.8 0.24 11 0.2242 0.73 19 3.88 3 0.0095 0.25 6 10.8 0.30 10 0.1811 0.58 20 4.14 2 0.0093 0.35 6 10.7 0.34 10 0.2168 0.85 Ave 3.90 1 0.0087 0.25 6 10.7 0.31 9 0.1853 0.73 +/- 0.16 1 0.0008 0.06 1 0.4 0.03 1 0.0232 0.09 Min 3.67 0 0.0075 0.15 5 10.0 0.24 6 0.1556 0.58 Max 4.34 3 0.0103 0.35 7 11.5 0.35 12 0.2351 0.95 Cut 0.20 0.20 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 26 - QD2 LEU 26 3.66 9 0.12 0.27 *+ + ++ +++ + peak 6368 VdW HA ASP 2 - CD PRO 3 2.60 20 0.27 0.30 ++*+++++++++++++++++ VdW HD2 ARG 9 - HH11 ARG 9 1.95 9 0.10 0.21 ++ + +*++++ VdW CA LEU 26 - CD1 LEU 26 3.00 20 0.22 0.23 +++++++*++++++++++++ VdW HA LEU 26 - CD1 LEU 26 2.60 20 0.27 0.35 ++++++++++++++++*+++ VdW H GLU 68 - CG GLU 68 2.55 20 0.22 0.23 +++++++++++++++++++* VdW CD1 LEU 87 - C LEU 87 3.10 20 0.24 0.24 +++++++++*++++++++++ Ori 1 H HIS 16 - N HIS 16 -2.92 6 0.15 0.70 * + ++ + + Ori 1 H HIS 19 - N HIS 19 -0.73 14 0.33 0.71 +++ + + +++* +++++ Ori 1 H ALA 25 - N ALA 25 -6.41 19 0.46 0.69 +++++++ +++++++++++* Ori 1 H VAL 33 - N VAL 33 -2.35 20 0.50 0.85 ++++++*+++++++++++++ Ori 1 H ASP 38 - N ASP 38 -15.38 6 0.15 0.67 * + + + + + Ori 1 H TYR 50 - N TYR 50 -5.50 19 0.53 0.83 ++++++*+++++++++ +++ Ori 1 H THR 56 - N THR 56 -11.82 7 0.14 0.49 + + ++ *++ Ori 1 H VAL 69 - N VAL 69 -3.00 12 0.30 0.68 +++ +*+ +++ +++ Ori 1 H THR 75 - N THR 75 10.67 8 0.18 0.50 ++ ++ *++ + Ori 1 H LYS 86 - N LYS 86 -9.90 20 0.48 0.65 +++++++++++++++++++* Ori 1 H LYS 88 - N LYS 88 -19.21 12 0.26 0.65 +++++ * + + + +++ Ori 1 H ALA 89 - N ALA 89 -17.40 19 0.65 0.95 ++++++++ +++++*+++++ 1 violated distance restraint. 12 violated residual dipolar coupling restraints. RDC statistics: Correlation coefficient : 0.978 +/- 0.001 (0.976..0.979, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 19.046 +/- 0.437 % (18.327..19.860) Q normalized by tensor : 10.749 +/- 0.245 % (10.403..11.364) Alignment tensor magnitude : -13.428 +/- 0.134 Hz (-13.220..-13.776, best -13.362; input -13.362) Alignment tensor rhombicity : 0.204 +/- 0.011 (0.168..0.219, best 0.198; input 0.198) RMSDs for residues 5..90: Average backbone RMSD to mean : 0.10 +/- 0.01 A (0.08..0.13 A; 20 structures) Average heavy atom RMSD to mean : 0.55 +/- 0.02 A (0.51..0.59 A; 20 structures)