Structural statistics: str target upper limits van der Waals RDCs function # rms max # sum max # rms max 1 1.35 6 0.0026 0.08 2 1.1 0.26 1 0.0303 0.20 2 1.37 9 0.0032 0.09 2 1.2 0.25 1 0.0464 0.29 3 0.69 6 0.0033 0.10 1 1.2 0.26 0 0.0000 0.00 4 1.45 13 0.0035 0.09 1 1.3 0.26 1 0.1119 0.75 5 1.06 9 0.0041 0.14 1 1.1 0.26 1 0.0855 0.57 6 1.44 12 0.0032 0.09 2 1.5 0.25 2 0.1556 0.95 7 0.66 10 0.0037 0.11 1 1.3 0.26 0 0.0000 0.00 8 1.16 10 0.0030 0.09 2 1.3 0.25 2 0.0686 0.39 9 0.70 20 0.0044 0.09 2 1.4 0.25 1 0.0882 0.59 10 0.75 9 0.0030 0.10 2 1.5 0.25 0 0.0058 0.04 11 1.03 16 0.0039 0.09 2 1.6 0.25 1 0.0419 0.23 12 0.72 16 0.0049 0.13 2 1.7 0.25 0 0.0069 0.04 13 0.75 10 0.0060 0.19 1 1.4 0.26 1 0.0870 0.58 14 1.47 12 0.0031 0.08 3 1.6 0.25 1 0.0584 0.39 15 1.79 10 0.0066 0.18 2 1.3 0.26 1 0.0826 0.55 16 0.43 8 0.0056 0.28 2 1.4 0.26 0 0.0000 0.00 17 1.15 8 0.0067 0.32 2 1.3 0.26 0 0.0310 0.18 18 0.78 9 0.0030 0.09 2 1.5 0.26 3 0.0744 0.37 19 2.26 11 0.0038 0.12 2 1.8 0.25 6 0.2297 1.10 20 1.62 18 0.0062 0.17 1 1.6 0.26 2 0.1285 0.79 Ave 1.13 11 0.0042 0.13 2 1.4 0.26 1 0.0666 0.40 +/- 0.45 4 0.0013 0.06 1 0.2 0.00 1 0.0575 0.32 Min 0.43 6 0.0026 0.08 1 1.1 0.25 0 0.0000 0.00 Max 2.26 20 0.0067 0.32 3 1.8 0.26 6 0.2297 1.10 Cut 0.02 0.20 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA HIS 36 - HB3 LYS 39 3.70 10 0.02 0.05 + ++ +*+ ++ ++ peak 3755 Upper H LYS 42 - HG2 LYS 42 3.96 19 0.10 0.16 ++++++++++++++* ++++ peak 676 Upper HA LYS 42 - HD2 LYS 42 4.40 6 0.03 0.15 + + + * + + peak 2141 Upper HA LYS 42 - HD3 LYS 42 4.40 15 0.03 0.06 +++++++++++ ++ *+ peak 2196 Upper HB3 LYS 42 - HD2 LYS 42 3.95 14 0.03 0.16 ++++ ++++ ++++ + * peak 2151 Upper H LYS 58 - HG2 LYS 58 4.51 7 0.02 0.08 ++ ++ + * + peak 788 Upper HA LYS 60 - H ARG 61 3.49 7 0.02 0.08 ++ +++ *+ peak 809 VdW N ALA 31 - HD2 PRO 32 2.45 13 0.20 0.21 ++ + +++*+ ++++ + VdW CB ALA 31 - CD PRO 32 3.20 20 0.26 0.26 +++++++++++++++++*++ 7 violated distance restraints. 2 violated van der Waals restraints. 0 violated residual dipolar coupling restraints. RDC statistics: Correlation coefficient : 0.985 +/- 0.002 (0.982..0.990, best in conformer 16) Q = rms(Dcalc-Dobs)/rms(Dobs): 16.940 +/- 1.299 % (13.674..18.698) Q normalized by tensor : 12.866 +/- 0.996 % (10.516..14.336) Alignment tensor magnitude : 13.225 +/- 0.169 Hz (12.939..13.566, best 13.102; input 13.102) Alignment tensor rhombicity : 0.283 +/- 0.023 (0.246..0.337, best 0.267; input 0.267) RMSDs for residues 12..66: Average backbone RMSD to mean : 2.25 +/- 0.89 A (0.95..4.67 A; 20 structures) Average heavy atom RMSD to mean : 2.62 +/- 0.73 A (1.69..4.76 A; 20 structures)