Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 8.99 165 0.0412 0.85 3 8.0 0.36 0 0.5872 4.04 0 0.5850 2.55 2 9.13 157 0.0414 0.78 4 7.6 0.35 0 0.6087 3.43 0 0.6412 3.29 3 9.39 168 0.0432 0.91 3 6.9 0.35 0 0.4345 2.96 0 0.5774 2.64 4 9.50 163 0.0421 0.77 5 8.4 0.35 1 0.7130 5.33 0 0.5373 2.66 5 9.50 160 0.0420 0.72 4 8.6 0.35 0 0.5337 3.51 0 0.5620 3.00 6 9.49 153 0.0417 0.83 7 7.7 0.34 1 1.2138 9.31 0 0.5822 2.42 7 9.57 157 0.0425 0.84 4 8.7 0.35 0 0.4144 2.66 0 0.5198 2.20 8 9.78 154 0.0419 0.83 5 8.4 0.36 2 1.2699 9.03 0 0.6594 3.15 9 9.76 160 0.0421 0.80 7 8.5 0.35 2 1.1791 7.77 0 0.6116 3.57 10 9.79 160 0.0434 0.90 3 8.4 0.35 0 0.4446 3.25 0 0.6889 3.46 11 9.77 170 0.0433 0.84 5 8.1 0.35 0 0.5393 4.21 0 0.5077 3.09 12 9.83 170 0.0434 0.86 5 8.3 0.36 0 0.4378 2.78 0 0.5577 2.97 13 9.87 158 0.0421 0.78 7 8.4 0.35 1 1.1393 9.33 0 0.6467 4.45 14 9.91 155 0.0420 0.71 6 8.9 0.36 1 1.0606 8.74 0 0.7554 3.65 15 9.97 159 0.0429 0.82 6 8.0 0.35 1 1.1899 9.24 0 0.6270 3.88 16 9.94 159 0.0424 0.71 7 8.7 0.35 1 1.0994 8.95 0 0.6316 3.23 17 10.05 162 0.0434 0.89 5 8.6 0.35 1 1.0295 7.84 0 0.7060 4.06 18 10.13 164 0.0433 0.81 6 9.0 0.34 0 0.3395 2.15 0 0.4985 3.62 19 10.09 167 0.0430 0.78 6 8.7 0.36 1 1.2011 9.00 0 0.6934 2.82 20 10.15 159 0.0431 0.78 8 9.0 0.33 1 0.8457 5.56 0 0.5078 2.34 Ave 9.73 161 0.0425 0.81 5 8.3 0.35 1 0.8140 5.95 0 0.6048 3.15 +/- 0.31 5 0.0007 0.06 1 0.5 0.01 1 0.3280 2.71 0 0.0717 0.59 Min 8.99 153 0.0412 0.71 3 6.9 0.33 0 0.3395 2.15 0 0.4985 2.20 Max 10.15 170 0.0434 0.91 8 9.0 0.36 2 1.2699 9.33 0 0.7554 4.45 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 MET 11 - QD2 LEU 43 5.22 18 0.08 0.13 ++++ +++++++++ ++*++ peak 4716 Upper HG2 MET 11 - QG2 VAL 16 4.37 8 0.03 0.11 + + ++* + + + peak 4718 Upper HG2 MET 11 - HE21 GLN 47 5.16 6 0.02 0.08 ++ + + + * peak 4730 Upper HG2 MET 11 - HE22 GLN 47 3.56 6 0.02 0.06 + ++ +*+ peak 448 HG3 GLN 47 - HE22 GLN 47 Upper HG2 MET 11 - HE22 GLN 47 5.38 6 0.02 0.10 + *+ +++ peak 4733 Upper HG3 MET 11 - QG2 VAL 16 4.45 13 0.11 0.37 + + +++ ++*+++++ peak 4723 Upper HG3 MET 11 - HE22 GLN 47 5.26 6 0.02 0.08 + + ++* + peak 4732 Upper HA HIS 13 - QG1 VAL 16 3.58 8 0.02 0.16 + + + ++* ++ peak 4744 HA HIS 13 - QG2 VAL 16 Upper H THR 14 - QG2 THR 14 3.71 9 0.02 0.09 + + ++ + *+++ peak 505 Upper H THR 14 - H VAL 16 4.07 16 0.05 0.09 + + +++*+++++ +++++ peak 929 Upper H GLN 15 - HG2 GLN 15 4.21 20 0.22 0.25 ++++++++++++++*+++++ peak 510 Upper H GLN 15 - HG3 GLN 15 3.99 20 0.20 0.32 ++++++++++++++*+++++ peak 1176 Upper HA GLN 15 - QD2 LEU 41 3.73 20 0.07 0.14 ++++*+++++++++++++++ peak 4446 Upper HB2 GLN 15 - QG1 VAL 16 5.13 20 0.16 0.24 +++++++++++++++*++++ peak 4020 HB2 GLN 15 - QG2 VAL 16 Upper HE21 GLN 15 - HG LEU 41 4.65 20 0.13 0.19 +*++++++++++++++++++ peak 4031 Upper HE21 GLN 15 - HB3 LYS 42 4.10 19 0.07 0.14 +*++++++++++ +++++++ peak 4032 Upper HE22 GLN 15 - HG LEU 41 4.68 18 0.10 0.15 + ++++ ++++++++++++* peak 4038 HE22 GLN 15 - HB2 LYS 42 Upper H VAL 16 - H GLU 18 4.35 17 0.06 0.13 +++++ ++ ++++ *+++++ peak 932 Upper HA VAL 16 - H ILE 17 3.50 20 0.04 0.04 ++++++++*+++++++++++ peak 28 Upper QG1 VAL 16 - HD3 ARG 55 4.34 18 0.09 0.14 +++++++++*++ + +++++ peak 4060 Upper QG2 VAL 16 - HA ILE 17 4.65 20 0.63 0.68 +++++++++*++++++++++ peak 4763 Upper QG2 VAL 16 - HD3 ARG 55 3.58 20 0.31 0.43 +++++++++*++++++++++ peak 4064 Upper H ILE 17 - QG2 ILE 17 3.38 20 0.39 0.39 ++++*+++++++++++++++ peak 522 Upper H ILE 17 - H GLU 20 3.90 18 0.07 0.14 +++++++++ ++++*+ +++ peak 952 H GLU 20 - H LYS 22 Upper HA ILE 17 - QD1 ILE 17 3.78 14 0.03 0.11 +++* ++++ +++ + ++ peak 1210 Upper HA ILE 17 - H LEU 19 4.11 20 0.08 0.10 ++++++++++++++++++*+ peak 943 Upper HA ILE 17 - HB2 GLU 20 4.01 20 0.21 0.27 ++++++++++++++++*+++ peak 3686 Upper QG2 ILE 17 - HB2 ARG 21 4.19 10 0.03 0.07 ++++ *+++ ++ peak 4072 QG2 ILE 17 - HB3 ARG 21 Upper HG13 ILE 17 - H GLU 18 4.76 18 0.06 0.15 +++*++++++++++ + +++ peak 3373 Upper H GLU 18 - H ARG 21 4.86 20 0.09 0.15 +++++++++*++++++++++ peak 4134 Upper HA GLU 18 - HB2 ARG 21 3.14 18 0.05 0.10 ++++++++ *+++++ ++++ peak 3696 Upper HA GLU 18 - HD2 ARG 21 4.73 8 0.02 0.08 + ++ ++ + + * peak 4140 Upper HA GLU 18 - H LYS 22 4.28 20 0.27 0.35 +++++++++*++++++++++ peak 3697 Upper QD1 LEU 19 - HD3 ARG 55 3.99 20 0.38 0.48 +++++++++++++++++++* peak 4704 Upper QD2 LEU 19 - HD3 LYS 22 5.07 20 0.13 0.28 ++++++++++++++++*+++ peak 4771 Upper QD2 LEU 19 - HA PHE 52 4.93 19 0.08 0.14 ++++++++*++++++++++ peak 4113 Upper H GLU 20 - HB2 GLU 20 3.38 20 0.21 0.22 ++++++++++*+++++++++ peak 541 Upper HA GLU 20 - QD PHE 23 4.35 18 0.17 0.24 +++++++++++++*+++ + peak 4627 Upper HG2 GLU 20 - H ARG 21 4.44 12 0.04 0.13 +++++ + *++ ++ + peak 56 Upper HG3 GLU 20 - HH2 TRP 51 3.87 9 0.03 0.09 +++++ *++ + peak 4720 HH2 TRP 51 - HD2 ARG 55 Upper HA ARG 21 - HG2 ARG 21 3.41 6 0.02 0.17 + + + +*+ peak 1352 Upper HA ARG 21 - HD2 ARG 21 4.21 6 0.03 0.19 + ++ ++ * peak 1354 Upper HA ARG 21 - HD3 ARG 21 4.62 13 0.04 0.11 + +++ +++ + ++++ * peak 1355 Upper HG2 ARG 21 - H LYS 22 4.34 8 0.03 0.17 + ++ * ++ + + peak 62 Upper HG3 ARG 21 - H LYS 22 4.83 13 0.07 0.22 ++++ +++ ++* ++ + peak 63 Upper H LYS 22 - HG2 LYS 22 4.17 9 0.06 0.36 + ++ + ++ + * + peak 557 Upper H LYS 22 - HG3 LYS 22 4.13 18 0.13 0.24 +++++++++ *+++++ +++ peak 558 Upper H LYS 22 - H SER 24 3.92 20 0.16 0.20 +++++++++*++++++++++ peak 962 Upper HA LYS 22 - HD3 LYS 22 3.29 19 0.09 0.30 +++++++++*+++++++++ peak 1411 Upper HA LYS 22 - QD2 LEU 37 4.86 14 0.04 0.17 ++ + ++++ +++++*+ peak 4149 Upper HG2 LYS 22 - HZ PHE 52 4.19 14 0.08 0.18 +++ +++++ + ++*+ + peak 4144 Upper HD2 LYS 22 - QD1 LEU 37 3.83 8 0.03 0.15 +++ ++ +* + peak 4815 Upper HD3 LYS 22 - QD2 LEU 29 4.46 18 0.10 0.16 ++++++*++ ++++++ +++ peak 4159 Upper HE3 LYS 22 - QD2 LEU 37 4.39 6 0.02 0.05 + + ++ +* peak 4779 Upper HB3 PHE 23 - HH2 TRP 51 4.02 16 0.06 0.17 ++++++++*++++ +++ peak 4686 Upper QD PHE 23 - HZ PHE 23 3.30 6 0.04 0.23 ++ + *++ peak 4544 QD PHE 23 - HE3 TRP 51 Upper QD PHE 23 - H SER 24 4.28 9 0.04 0.12 + ++ + +* + + + peak 4632 Upper QD PHE 23 - HA LYS 27 3.65 11 0.04 0.11 +++ + ++++ + + * peak 4629 Upper QE PHE 23 - QE PHE 52 4.13 20 0.17 0.28 ++++++++++++++++*+++ peak 4634 Upper QE PHE 23 - HA ARG 56 3.77 7 0.02 0.08 + +* +++ + peak 4638 Upper QE PHE 23 - HB2 ARG 56 4.49 19 0.19 0.29 +++++*++ +++++++++++ peak 4645 Upper QE PHE 23 - HG3 ARG 56 3.29 7 0.02 0.11 +++ +* + + peak 4646 Upper HZ PHE 23 - HG2 LYS 27 4.34 9 0.03 0.13 ++ + + ++++ * peak 4658 HZ PHE 23 - HB2 ARG 55 Upper HA HIS 25 - HB3 GLN 26 4.42 20 0.15 0.21 +++++++++++++++++++* peak 4187 Upper HA HIS 25 - HG2 GLN 26 5.19 20 0.18 0.23 +++++*++++++++++++++ peak 4189 Upper HB2 GLN 26 - QD2 LEU 29 4.05 17 0.07 0.19 ++++++++ ++++++++ * peak 4235 HB3 GLN 26 - QD2 LEU 29 Upper HG2 GLN 26 - HZ PHE 52 5.06 18 0.09 0.16 ++++++++++++++++* + peak 4859 Upper HG3 GLN 26 - HB3 LYS 27 4.94 20 0.19 0.29 ++++++*+++++++++++++ peak 4858 Upper H LYS 27 - HD2 LYS 27 4.47 7 0.02 0.13 ++ + + + *+ peak 592 Upper H LYS 27 - QD TYR 28 4.00 11 0.04 0.16 + ++ + + +++ *++ peak 4663 Upper HA LYS 27 - HG2 LYS 27 3.70 10 0.03 0.10 *+ + ++ + + ++ + peak 1600 Upper HA LYS 27 - QE PHE 52 4.14 16 0.05 0.14 +++*+ ++++++++++ + peak 4702 Upper HB2 LEU 29 - HG3 ARG 34 4.45 19 0.07 0.16 +++++++*++++++++ +++ peak 4221 Upper HB3 LEU 29 - HB2 GLU 33 4.47 15 0.04 0.08 +++++++* ++ ++++ + peak 4309 Upper HG LEU 29 - HB2 GLU 33 3.98 20 0.37 0.51 +++++++++++++++++*++ peak 4227 Upper QD2 LEU 29 - QD PHE 52 4.99 20 0.22 0.31 +++++++++++++++++*++ peak 4250 Upper H SER 30 - HB2 ARG 34 5.00 19 0.05 0.10 +++++++++* +++++++++ peak 4829 Upper HA SER 30 - HD2 PRO 32 4.60 20 0.50 0.53 +++++++++++++++++++* peak 4868 Upper HA ALA 31 - HB2 ARG 34 3.62 6 0.02 0.13 + +* ++ + peak 3722 Upper HA ALA 31 - HB3 ARG 34 4.29 16 0.04 0.08 *+++++++ + ++++ +++ peak 3724 Upper HA PRO 32 - H ALA 35 3.82 6 0.02 0.09 ++ ++ * + peak 980 Upper HA GLU 33 - H ALA 35 4.73 10 0.02 0.06 +++ ++++ +*+ peak 3731 Upper HB2 GLU 33 - HB3 HIS 36 4.66 20 0.24 0.31 +++++++++++++++++++* peak 4707 Upper HG3 GLU 33 - H ARG 34 4.44 20 0.24 0.31 +++++++++++++++++++* peak 138 Upper H ARG 34 - HG2 ARG 34 4.46 19 0.13 0.20 ++++++++ +++++++*+++ peak 626 Upper H ARG 34 - HG3 ARG 34 3.89 20 0.43 0.50 +++++++++*++++++++++ peak 627 Upper HA ARG 34 - HB2 LEU 37 3.61 20 0.12 0.17 ++++++++*+++++++++++ peak 3740 Upper HA ARG 34 - QD1 LEU 37 4.75 20 0.29 0.37 ++++++++*+++++++++++ peak 4869 Upper HB2 ARG 34 - H ALA 38 4.38 18 0.08 0.21 +++++ ++++++++++*++ peak 4399 H ALA 38 - HB3 LYS 39 Upper HG2 ARG 34 - QB ALA 35 3.80 20 0.16 0.29 +++++++++++*++++++++ peak 4364 QB ALA 35 - QB ALA 38 Upper HG3 ARG 34 - HG2 GLU 45 4.93 20 0.19 0.24 +++++++++++++++++++* peak 4519 Upper HD2 ARG 34 - HB2 GLU 45 4.43 10 0.02 0.08 + + + ++ + + + *+ peak 4337 HD2 ARG 34 - HB3 GLU 45 HD2 ARG 34 - HG3 GLU 45 Upper H ALA 35 - HB2 HIS 36 4.55 9 0.06 0.15 +++ + +++* + peak 4353 H ALA 35 - HB3 HIS 36 Upper H ALA 35 - H LEU 37 3.87 20 0.18 0.25 ++++++++++++++++++*+ peak 989 Upper HA ALA 35 - HB3 GLU 45 4.80 10 0.02 0.06 ++ *++ + ++ ++ peak 4523 Upper H HIS 36 - H ALA 38 3.64 20 0.11 0.16 ++++++++*+++++++++++ peak 997 H ALA 38 - H ASN 40 Upper HA HIS 36 - H ALA 38 4.71 20 0.17 0.21 +++++++++++*++++++++ peak 993 Upper HA HIS 36 - HG2 LYS 39 4.61 10 0.11 0.26 + + ++ + +++ *+ peak 4788 Upper HA HIS 36 - HE2 LYS 39 3.69 8 0.04 0.15 + + + + +++ * peak 2462 Upper HB3 HIS 36 - H ALA 38 5.04 20 0.37 0.42 +++++++++++++++*++++ peak 4400 Upper H LEU 37 - HG LEU 37 3.93 20 0.37 0.45 ++++++++*+++++++++++ peak 642 Upper H LEU 37 - QD1 LEU 37 3.87 20 0.14 0.18 +++++++++*++++++++++ peak 644 H LEU 37 - QG2 VAL 48 Upper H LEU 37 - QD2 LEU 37 3.90 20 0.26 0.31 ++++++++++++++++++*+ peak 643 Upper H LEU 37 - H LYS 39 3.38 20 0.20 0.25 +++++++++++++++++*++ peak 1002 H LYS 39 - H LEU 41 Upper HA LEU 37 - QD2 LEU 37 3.49 20 0.47 0.50 +++++++++*++++++++++ peak 1942 Upper HA LEU 37 - HB3 ASN 40 3.78 20 0.14 0.22 ++*+++++++++++++++++ peak 3762 Upper HA LEU 37 - HD22 ASN 40 4.96 10 0.02 0.05 ++ *++ ++++ + peak 4432 Upper HB2 LEU 37 - HG LEU 37 2.99 15 0.02 0.03 ++++*+ + ++++ + +++ peak 1960 Upper HB2 LEU 37 - H ALA 38 3.70 20 0.15 0.19 ++*+++++++++++++++++ peak 157 Upper QD1 LEU 37 - H ALA 38 4.27 6 0.02 0.08 + +*+ + + peak 3477 Upper QD2 LEU 37 - H ALA 38 3.77 15 0.04 0.12 + + +*+++ ++ + +++++ peak 160 Upper HA ALA 38 - HB3 LEU 43 4.26 20 0.20 0.25 ++++++++*+++++++++++ peak 4489 Upper QB ALA 38 - HG LEU 41 4.10 20 0.32 0.43 ++++*+++++++++++++++ peak 4407 Upper QB ALA 38 - HG2 GLU 45 3.72 6 0.02 0.04 ++ + + +* peak 4410 Upper QB ALA 38 - HG3 GLU 45 3.45 20 0.20 0.24 +++*++++++++++++++++ peak 4408 Upper H LYS 39 - HG2 LYS 39 4.11 15 0.07 0.16 ++++ +++++ +++ + +* peak 652 Upper H LYS 39 - HD2 LYS 39 4.18 13 0.15 0.36 + ++++ + +*+++ ++ peak 655 H LYS 39 - HD3 LYS 39 Upper HA LYS 39 - HG2 LYS 39 3.67 8 0.07 0.27 + + + + +* + + peak 1989 Upper HA LYS 39 - HG3 LYS 39 3.51 15 0.16 0.28 ++++ +++++ +++ + +* peak 1990 Upper HA LYS 39 - HD2 LYS 39 3.87 20 0.58 0.70 ++++++++++++++++*+++ peak 1992 Upper HA LYS 39 - HE2 LYS 39 4.91 19 0.09 0.28 +++++++++++ +++++++* peak 2066 HA LYS 39 - HE3 LYS 39 Upper HB2 LYS 39 - H ASN 40 3.33 10 0.05 0.12 * + + + +++ +++ peak 3482 HB3 LYS 39 - H ASN 40 Upper HB2 LYS 39 - HA ASN 40 4.62 20 0.06 0.09 ++++++++*+++++++++++ peak 4422 HB3 LYS 39 - HA ASN 40 Upper HB3 LYS 39 - H ASN 40 3.05 20 0.49 0.64 *+++++++++++++++++++ peak 168 Upper H ASN 40 - HB3 ASN 40 3.27 20 0.07 0.09 +++++++++++++*++++++ peak 2087 Upper H ASN 40 - HD22 ASN 40 4.64 20 0.06 0.10 +++++++++*++++++++++ peak 385 Upper H ASN 40 - H LEU 41 2.40 20 0.07 0.13 +++++++++++++++++*++ peak 890 Upper H LEU 41 - QD1 LEU 41 3.74 20 0.15 0.24 +++++++++++++++*++++ peak 670 Upper H LEU 41 - HA LYS 42 4.51 13 0.03 0.09 + ++ + + ++++* +++ peak 4441 Upper HA LEU 41 - QD1 LEU 41 2.95 20 0.81 0.91 ++*+++++++++++++++++ peak 2099 Upper QD1 LEU 41 - H LYS 42 4.66 20 0.59 0.71 +++++++++++++++*++++ peak 187 Upper HA LYS 42 - HE2 LYS 42 4.46 10 0.01 0.03 ++ + ++*+ ++ + peak 2216 HA LYS 42 - HE3 LYS 42 Upper HB3 LYS 42 - H LEU 43 3.99 6 0.01 0.04 ++ + +*+ peak 3500 Upper H LEU 43 - QG2 THR 44 4.52 20 0.29 0.34 +++++++++++++++++++* peak 4502 Upper H LEU 43 - QG2 VAL 48 4.35 18 0.05 0.12 +++ +++++++++++++* + peak 4470 Upper HB3 LEU 43 - HG3 GLN 47 4.57 19 0.05 0.09 ++++++*++++++++++ ++ peak 4555 Upper HG LEU 43 - QG2 VAL 48 4.16 20 0.21 0.25 ++++++++++++*+++++++ peak 4871 Upper QD2 LEU 43 - HG3 GLN 47 4.45 11 0.03 0.07 + ++++ ++ +* + + peak 4561 Upper HB THR 44 - HB THR 46 3.90 13 0.04 0.11 ++++ +++ + *+ + ++ peak 4800 Upper H THR 46 - QG2 THR 46 3.73 20 0.04 0.05 +++++*++++++++++++++ peak 701 Upper HA THR 46 - H LYS 49 3.98 6 0.02 0.11 +*+ + + + peak 1022 Upper HA THR 46 - HB2 LYS 49 3.44 7 0.02 0.07 ++ + *+ + + peak 3778 Upper HA THR 46 - HG2 LYS 49 4.92 10 0.05 0.19 +* ++ + +++ ++ peak 4534 Upper HA THR 46 - H ILE 50 4.49 17 0.10 0.17 +++ +++*++ ++++++++ peak 3782 Upper QG2 THR 46 - HB3 LYS 49 5.02 8 0.04 0.14 + + +* + + ++ peak 4585 Upper H GLN 47 - HB VAL 48 4.53 20 0.15 0.23 ++++++++++++*+++++++ peak 4541 Upper HA GLN 47 - HE21 GLN 47 5.04 11 0.03 0.08 + * ++++ +++ + + peak 2327 Upper HA GLN 47 - QG2 ILE 50 4.28 20 0.22 0.29 +++++++++++*++++++++ peak 4543 Upper HG2 GLN 47 - HE22 GLN 47 3.94 8 0.06 0.16 + ++ + +++* peak 447 Upper HG2 GLN 47 - H VAL 48 4.02 20 0.12 0.26 ++++++++++++++*+++++ peak 223 Upper HA VAL 48 - HB ILE 50 5.00 20 0.17 0.33 +++++++++++++++++++* peak 4569 Upper HA VAL 48 - H PHE 52 4.30 20 0.14 0.33 +++++++++++++++++++* peak 1038 Upper HA LYS 49 - H GLN 53 4.22 20 0.26 0.41 ++++++++++*+++++++++ peak 1043 Upper HB2 LYS 49 - QD1 ILE 50 4.51 6 0.02 0.10 + *+ + + + peak 4605 QD1 ILE 50 - HB2 GLN 53 Upper HA ILE 50 - QD1 ILE 50 3.63 17 0.13 0.17 +++*+++ +++ +++++++ peak 2477 Upper HA ILE 50 - HA GLN 53 4.71 20 0.41 0.50 +++++++++++*++++++++ peak 4649 Upper HA ILE 50 - HG3 GLN 53 4.55 14 0.12 0.25 *+ ++++++ ++++++ peak 4600 Upper HB ILE 50 - HB2 TRP 51 4.57 10 0.06 0.15 + ++ ++++* ++ peak 4612 HB2 TRP 51 - HD3 ARG 55 Upper HB ILE 50 - HB3 TRP 51 4.17 20 0.16 0.22 +++++++++++++++*++++ peak 4614 Upper HG12 ILE 50 - H TRP 51 4.86 20 0.08 0.14 ++++++++++++*+++++++ peak 246 Upper H TRP 51 - HE3 TRP 51 4.98 20 0.11 0.19 +++++++++++++++++++* peak 737 Upper HA TRP 51 - QD PHE 52 4.56 20 0.44 0.54 +++++++++++++*++++++ peak 4729 Upper HA TRP 51 - HB2 ASN 54 4.60 8 0.02 0.06 ++ + ++ + +* peak 3812 Upper H PHE 52 - HD3 ARG 55 5.40 20 0.33 0.60 ++++++++++++++++*+++ peak 4837 Upper H GLN 53 - HG2 GLN 53 3.94 15 0.08 0.22 ++ ++++++ ++++++* peak 752 Upper H GLN 53 - HG3 GLN 53 4.17 15 0.17 0.36 ++ ++++++ ++++++* peak 753 Upper HA GLN 53 - HA ASN 54 4.46 20 0.30 0.33 ++++++++++++++++*+++ peak 4663 Upper HA GLN 53 - H ARG 55 4.29 20 0.18 0.27 +++++++++++++++++*++ peak 3823 Upper HB3 GLN 53 - H ASN 54 3.62 15 0.14 0.24 ++ *+++++ +++++++ peak 268 Upper HA ASN 54 - HB3 TYR 57 3.88 8 0.03 0.09 ++ +* + +++ peak 3834 Upper HA ASN 54 - QD TYR 57 3.56 18 0.10 0.19 ++++*+ + +++++++++++ peak 4709 Upper HA ARG 55 - HD2 ARG 55 3.70 8 0.02 0.08 * ++ ++++ + peak 4759 Upper HA ARG 55 - HD2 LYS 58 4.93 7 0.02 0.12 ++ + + + +* peak 4669 HA ARG 55 - HD3 LYS 58 Upper H ARG 56 - HG2 ARG 56 3.95 9 0.08 0.29 ++++ + *+ + + peak 774 Upper HA ARG 56 - H LYS 58 3.84 20 0.20 0.32 +++++++*++++++++++++ peak 3843 Upper HB3 ARG 56 - H TYR 57 3.58 6 0.03 0.15 + + * + + + peak 290 Upper HA TYR 57 - QD TYR 57 3.01 20 0.14 0.26 +++++++++++++*++++++ peak 4614 Upper HA TYR 57 - HG3 LYS 58 4.50 20 0.50 0.70 ++++++++++++++++++*+ peak 4851 Upper HB3 TYR 57 - H LYS 58 4.08 20 0.17 0.24 +++++++++++++*++++++ peak 298 Upper QD TYR 57 - HB2 LYS 58 4.34 20 0.09 0.23 ++++++++++++++++++*+ peak 4716 Upper QD TYR 57 - HB3 LYS 58 3.92 18 0.35 0.45 +*++++ +++++++++++ + peak 4717 Upper H LYS 58 - HB2 LYS 58 3.56 20 0.09 0.10 +++++++++++++++++++* peak 786 Upper HA LYS 58 - HG2 LYS 58 3.73 8 0.06 0.39 ++ + * + ++ + peak 2827 Upper HA LYS 58 - HD2 LYS 58 3.97 12 0.12 0.31 ++ + + +++ ++ +*+ peak 2830 HA LYS 58 - HD3 LYS 58 Upper HA LYS 58 - HA THR 59 4.44 13 0.04 0.10 +++++ ++ ++ + ++* peak 4678 HA LYS 58 - HB THR 59 Upper HB2 LYS 58 - H THR 59 4.07 20 0.16 0.22 +++++++++++++*++++++ peak 303 Upper HA THR 59 - QG2 THR 59 3.11 14 0.05 0.09 + +++++* +++ + + ++ peak 2916 Upper HA THR 59 - HB3 LYS 60 4.56 8 0.06 0.36 + ++ + * + ++ peak 4681 Upper HB3 ARG 61 - H LYS 62 3.69 6 0.03 0.14 + * + ++ + peak 328 VdW CG1 VAL 16 - C VAL 16 2.90 20 0.28 0.31 ++++++++++++++++++*+ VdW N ALA 31 - CD PRO 32 3.05 20 0.27 0.28 +++++++++++*++++++++ VdW N ALA 31 - HD2 PRO 32 2.45 20 0.35 0.36 +++++++++++*++++++++ VdW CG LYS 39 - C LYS 39 2.90 10 0.19 0.24 + + ++ + +++ +* VdW CE2 TRP 51 - HD2 ARG 55 2.60 8 0.12 0.30 + ++ ++++ * VdW O TRP 51 - CG ARG 55 2.90 9 0.12 0.29 + +* +++++ + Angle PSI TRP 51 -60.50 -20.50 9 5.09 9.33 + ++ *++++ + 189 violated distance restraints. 6 violated van der Waals restraints. 1 violated angle restraint. 0 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.974 +/- 0.002 (0.971..0.978, best in conformer 11) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.859 +/- 0.777 % (20.256..23.233) Q normalized by tensor : 18.205 +/- 0.675 % (16.489..19.268) Alignment tensor magnitude : 13.297 +/- 0.140 Hz (13.035..13.521, best 13.521; input 13.521) Alignment tensor rhombicity : 0.339 +/- 0.024 (0.286..0.374, best 0.365; input 0.365) Orientation 2: Correlation coefficient : 0.953 +/- 0.004 (0.945..0.962, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 29.188 +/- 1.435 % (26.336..31.810) Q normalized by tensor : 24.688 +/- 1.342 % (22.239..27.462) Alignment tensor magnitude : -1.112 +/- 0.016 Hz (-1.082..-1.136, best -1.135; input -1.135) Alignment tensor rhombicity : 0.491 +/- 0.030 (0.428..0.528, best 0.428; input 0.428) RMSDs for residues 12..66: Average backbone RMSD to mean : 2.21 +/- 0.51 A (1.40..3.13 A; 20 structures) Average heavy atom RMSD to mean : 2.57 +/- 0.41 A (1.88..3.26 A; 20 structures)