Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 8.64 132 0.0094 0.30 10 20.0 0.33 2 0.8773 8.00 12 0.1606 1.20 2 9.75 123 0.0092 0.30 10 19.5 0.37 2 0.8636 8.19 17 0.2078 0.99 3 9.16 133 0.0097 0.31 12 21.0 0.35 2 0.7774 6.49 16 0.2016 1.64 4 9.56 118 0.0096 0.30 9 20.8 0.31 2 0.8520 7.46 14 0.1824 1.22 5 9.13 119 0.0092 0.30 12 18.6 0.31 2 0.7955 7.37 11 0.1953 1.29 6 10.11 131 0.0091 0.31 18 20.3 0.33 2 0.8394 7.51 19 0.1641 1.07 7 10.03 151 0.0103 0.29 12 22.0 0.35 2 0.8340 6.99 9 0.1945 1.73 8 11.23 130 0.0101 0.38 15 21.0 0.39 2 0.8873 8.40 14 0.2047 1.35 9 9.14 115 0.0091 0.31 12 20.4 0.35 2 0.8438 7.87 13 0.1649 1.22 10 10.27 125 0.0087 0.30 13 22.3 0.33 2 0.9385 9.29 16 0.2115 1.13 11 9.62 121 0.0099 0.39 12 20.5 0.36 2 0.8719 8.01 12 0.1740 1.13 12 9.41 134 0.0098 0.40 10 20.9 0.40 2 0.7976 7.12 15 0.2147 1.36 13 9.84 141 0.0104 0.29 14 22.9 0.34 2 0.8922 7.59 16 0.1703 1.29 14 8.79 119 0.0097 0.49 13 19.7 0.42 2 0.7448 6.41 14 0.1968 1.43 15 10.30 138 0.0102 0.29 16 20.8 0.39 2 0.8535 7.34 17 0.1844 1.31 16 10.63 136 0.0085 0.30 14 23.2 0.34 2 0.8037 7.14 17 0.2042 1.59 17 11.29 141 0.0099 0.31 15 22.1 0.41 2 0.7689 6.82 17 0.2243 1.59 18 10.91 146 0.0108 0.39 14 21.8 0.33 2 0.8981 8.18 14 0.1975 1.30 19 10.06 150 0.0105 0.57 13 21.9 0.32 2 0.9141 8.85 14 0.2007 2.02 20 10.29 126 0.0095 0.31 12 21.9 0.40 2 0.7736 7.65 9 0.1928 1.88 Ave 9.91 131 0.0097 0.34 13 21.1 0.36 2 0.8414 7.63 14 0.1924 1.39 +/- 0.74 11 0.0006 0.07 2 1.1 0.03 0 0.0521 0.72 3 0.0176 0.27 Min 8.64 115 0.0085 0.29 9 18.6 0.31 2 0.7448 6.41 9 0.1606 0.99 Max 11.29 151 0.0108 0.57 18 23.2 0.42 2 0.9385 9.29 19 0.2243 2.02 Cut 0.02 0.20 5.00 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB ILE 3 - H LYS 53 5.39 15 0.04 0.11 + ++ +++ ++ *++++ ++ peak 9464 Upper QG2 ILE 3 - HD2 LYS 77 4.63 7 0.02 0.07 + + +++ * + peak 11552 QG2 ILE 3 - HD3 LYS 77 Upper QD1 ILE 3 - H LEU 4 4.87 7 0.02 0.08 + + +* + ++ peak 7 Upper HG LEU 4 - QD TYR 76 3.93 6 0.01 0.07 +* + +++ peak 4612 Upper QD2 LEU 4 - QE MET 42 4.19 6 0.02 0.04 + + + * ++ peak 10737 Upper HG12 ILE 5 - QD PHE 79 4.49 19 0.08 0.12 +++++++ ++++++++++*+ peak 4645 Upper QD1 ILE 5 - QE PHE 120 4.98 7 0.01 0.05 ++ ++ * + + peak 11357 Upper QD1 LEU 6 - QE PHE 93 5.13 9 0.02 0.05 +*+ ++ + ++ + peak 9069 Upper QD2 LEU 6 - HG LEU 64 3.75 19 0.04 0.07 ++++++*+++++++++ +++ peak 11611 Upper H ILE 7 - QD1 ILE 57 5.65 10 0.02 0.05 + ++ + + + + +* + peak 9581 Upper QG2 ILE 7 - HA THR 9 4.37 18 0.05 0.15 +++++++++++ +++ +++* peak 11585 Upper QG2 ILE 7 - HG12 ILE 18 4.86 7 0.01 0.05 + +* + + ++ peak 11076 Upper HG13 ILE 7 - QG2 VAL 117 3.69 10 0.02 0.13 +++ + * ++++ + peak 11618 Upper QD1 ILE 7 - H LEU 81 4.89 16 0.05 0.10 ++++++ +++*+++++ + peak 9087 Upper HB3 ASN 8 - QD2 LEU 64 4.25 10 0.02 0.09 ++ ++* + + ++ + peak 11393 Upper QG2 THR 9 - H ASN 10 4.09 6 0.01 0.04 ++ ++ + * peak 45 Upper QG2 THR 9 - H ASN 11 3.53 20 0.10 0.14 ++++++*+++++++++++++ peak 9143 Upper QG2 THR 9 - HB3 GLN 83 4.49 20 0.13 0.17 ++++++*+++++++++++++ peak 10755 Upper HA ASN 10 - QD1 ILE 15 4.58 20 0.08 0.16 +++++++++*++++++++++ peak 9175 Upper QD2 LEU 14 - HG3 GLN 83 4.08 20 0.04 0.09 ++++++++++++++++++*+ peak 11007 Upper QD2 LEU 14 - QB ALA 113 3.23 7 0.01 0.04 +* + ++ ++ peak 11518 Upper H ILE 15 - QD1 ILE 15 3.51 7 0.03 0.11 + * ++ + ++ peak 1101 Upper HB ILE 15 - QD1 ILE 57 4.48 17 0.05 0.08 + +++++ +*++++++ +++ peak 9556 Upper QG2 ILE 15 - H LYS 16 3.34 7 0.02 0.11 + ++ +* + + peak 78 Upper HG12 ILE 15 - H LYS 16 3.78 8 0.02 0.08 + + ++ + * + + peak 79 Upper H LYS 16 - HG2 LYS 16 3.21 13 0.07 0.12 + +*+++ + ++ ++++ peak 1106 Upper H LYS 16 - HD2 LYS 16 3.04 7 0.04 0.17 * ++ ++ + + peak 459 H LYS 16 - HD3 LYS 16 Upper H LYS 16 - HD2 LYS 19 3.21 6 0.03 0.16 + + + + + * peak 456 HG2 LYS 73 - H LEU 74 Upper HA LYS 16 - HD2 LYS 16 3.71 6 0.09 0.31 + +* + ++ peak 2727 HA LYS 16 - HD3 LYS 16 Upper HA LYS 16 - HB2 LYS 19 3.82 7 0.02 0.10 + + ++ + * + peak 7989 Upper HB2 LYS 16 - H LYS 17 3.28 13 0.07 0.15 + +++++ + ++ ++*+ peak 85 Upper HG2 LYS 16 - H LYS 17 4.13 7 0.08 0.24 + *+ ++ + + peak 7368 Upper HD3 LYS 17 - QD2 LEU 114 4.29 17 0.04 0.09 ++++++* ++++++ ++++ peak 11514 Upper HA ILE 18 - QD1 LEU 114 4.31 12 0.02 0.08 ++ +++* + +++ ++ peak 11028 Upper HG12 ILE 18 - QG2 VAL 117 4.19 7 0.02 0.04 ++ + +*++ peak 10520 Upper HG3 LYS 20 - H GLU 21 4.43 8 0.02 0.06 + + + + + ++ * peak 124 Upper HA VAL 22 - HE21 GLN 25 5.21 7 0.02 0.21 ++ + +* ++ peak 10853 Upper HE21 GLN 25 - HA2 GLY 26 6.20 18 0.06 0.16 +++ ++ +++++++*+++++ peak 9211 Upper QD TYR 27 - HG3 LYS 53 4.55 6 0.02 0.14 + + + * ++ peak 4585 Upper QG2 VAL 29 - H ARG 30 4.03 11 0.02 0.04 ++++ + + *+ ++ + peak 168 Upper QG2 VAL 29 - H LEU 55 4.57 9 0.02 0.06 + +*+ + ++ ++ peak 11140 Upper H ARG 30 - QD1 ILE 57 4.10 16 0.03 0.06 + ++++++ ++++++* ++ peak 9254 Upper QG1 VAL 32 - HG2 GLU 41 3.80 7 0.02 0.08 + + + +* + + peak 9300 Upper H ASP 34 - HA GLU 37 5.36 20 0.09 0.14 +++++++++++++++++++* peak 9321 Upper H SER 35 - HB3 SER 35 3.54 10 0.02 0.05 + ++ + ++*+++ peak 1221 Upper HA SER 35 - HG3 LYS 39 6.20 11 0.03 0.10 + *++++ ++ + ++ peak 9335 HA SER 35 - HD2 LYS 39 HA SER 35 - HD3 LYS 39 Upper HA GLU 37 - HB3 LYS 40 3.45 19 0.07 0.12 +++*+++++++++++ ++++ peak 8046 Upper H LEU 38 - HG LEU 38 4.07 20 0.17 0.26 ++++++++++*+++++++++ peak 1236 Upper H LEU 38 - QD2 LEU 38 3.51 15 0.04 0.11 ++* + +++ + +++++++ peak 1237 Upper H LEU 38 - QD1 LEU 63 4.19 7 0.01 0.03 + * +++ ++ peak 10986 Upper QD1 LEU 38 - H LYS 39 4.21 15 0.04 0.08 * +++ ++++++ + ++++ peak 217 Upper QD2 LEU 38 - HB2 LYS 39 3.62 8 0.05 0.21 + ++ ++ + * + peak 10457 Upper QD2 LEU 38 - HG2 LYS 39 4.84 8 0.04 0.17 + * + + + + ++ peak 11038 Upper QD2 LEU 38 - H GLU 66 4.72 6 0.01 0.05 + + *+ + + peak 9696 Upper QD2 LEU 38 - HG2 GLU 66 3.83 20 0.06 0.11 ++*+++++++++++++++++ peak 11064 Upper H LYS 39 - HG3 LYS 39 3.98 12 0.05 0.15 + *++++ + ++ + ++ peak 3598 Upper H LYS 39 - H LYS 40 2.55 9 0.02 0.06 ++ + * ++++ + peak 218 Upper HA LYS 39 - HG3 LYS 39 3.48 7 0.01 0.03 + ++ ++ + * peak 3565 Upper HG3 LYS 39 - H LYS 40 3.60 6 0.02 0.13 + ++ * + + peak 1256 Upper HG3 LYS 39 - HA LYS 40 3.30 7 0.04 0.22 ++ ++ + * + peak 3655 HA LYS 40 - HD3 LYS 40 Upper H LYS 40 - HB3 LYS 40 3.46 9 0.02 0.04 + +++ +* + + + peak 3668 Upper H LYS 40 - HG2 LYS 40 3.90 6 0.01 0.05 * ++ + ++ peak 1253 Upper HA LYS 40 - HB2 LYS 43 3.01 9 0.03 0.08 + ++ + +++ *+ peak 8065 Upper HB2 LYS 40 - HD2 LYS 40 2.84 9 0.09 0.40 + ++++* + + + peak 3710 HB2 LYS 40 - HD3 LYS 40 Upper HB2 LYS 40 - HE2 LYS 40 3.67 9 0.06 0.19 + + *+ ++ + + + peak 3720 HB2 LYS 40 - HE3 LYS 40 Upper H GLU 41 - HG3 GLU 41 3.56 9 0.07 0.22 + +*++ + ++ + peak 1264 Upper HG3 GLU 41 - QD1 LEU 45 4.37 10 0.06 0.21 +++*++ + ++ + peak 9401 HG3 GLU 41 - QD2 LEU 45 Upper QE MET 42 - QD1 LEU 70 3.29 8 0.02 0.05 + ++ + * + ++ peak 9430 QE MET 42 - QD2 LEU 70 Upper HG3 LYS 43 - H LYS 44 4.64 19 0.06 0.12 +++++++++++* +++++++ peak 256 Upper HA LYS 44 - HG2 LYS 44 3.43 6 0.04 0.24 ++ + + +* peak 3904 Upper HA LYS 44 - HB3 GLU 47 3.33 11 0.03 0.11 + +++ * ++ + + ++ peak 8092 Upper HG3 LYS 44 - H LEU 45 4.59 6 0.01 0.07 + * ++ + + peak 266 Upper HB2 LEU 45 - QD TYR 76 4.50 15 0.04 0.09 + ++ +++++*+ +++ ++ peak 4609 Upper QD1 LEU 45 - QE TYR 76 3.37 6 0.01 0.03 * + ++ + + peak 4735 Upper QD2 LEU 45 - QE TYR 76 4.83 7 0.01 0.05 ++++ + * + peak 9450 Upper QB ALA 46 - HG2 GLU 47 4.44 9 0.02 0.05 + +*+ + + + ++ peak 11240 Upper HB3 LYS 49 - HD2 LYS 49 3.31 6 0.02 0.09 +++ +*+ peak 4161 HB3 LYS 49 - HD3 LYS 49 Upper HG13 ILE 56 - H ILE 57 5.18 6 0.02 0.05 +* + ++ + peak 343 Upper QD1 ILE 56 - QE MET 67 3.35 6 0.02 0.07 * ++ ++ + peak 9726 Upper HB2 SER 58 - QD2 LEU 63 5.69 7 0.01 0.04 + * + + +++ peak 11547 Upper HA LYS 61 - QD1 LEU 64 3.55 20 0.04 0.06 *+++++++++++++++++++ peak 9694 Upper HA GLN 62 - HB2 LYS 65 3.18 15 0.03 0.06 +++ + ++ + +++++*++ peak 8106 Upper HA GLN 62 - H GLU 66 3.77 16 0.05 0.08 +++++ + ++*++ +++++ peak 2093 Upper HA LEU 63 - HB2 GLU 66 4.25 10 0.02 0.05 + ++ + * ++++ + peak 8111 Upper HA LEU 64 - HZ PHE 93 6.20 18 0.06 0.11 + +++++++* +++++++++ peak 9688 Upper HB2 LEU 64 - QD1 LEU 68 4.66 12 0.02 0.07 + +* + ++++ ++ ++ peak 11071 Upper HB2 LEU 64 - QD2 LEU 68 5.11 20 0.07 0.13 ++*+++++++++++++++++ peak 11074 Upper HG LEU 64 - HA LYS 65 3.68 20 0.07 0.12 +++*++++++++++++++++ peak 4800 Upper QD1 LEU 64 - H LYS 65 4.16 20 0.04 0.06 *+++++++++++++++++++ peak 396 Upper HG2 LYS 65 - H GLU 66 3.87 12 0.04 0.15 +*+ + +++++ + ++ peak 402 Upper HG2 LYS 65 - HZ PHE 93 5.13 12 0.03 0.08 + * ++ +++ ++++ + peak 10463 Upper HA GLU 66 - H GLU 69 3.81 8 0.02 0.05 + ++ + +* ++ peak 2107 Upper QD1 LEU 68 - HB ILE 71 6.20 6 0.01 0.04 + + +++ * peak 9764 Upper HA GLU 69 - HB3 SER 72 2.57 20 0.06 0.09 ++++++++++*+++++++++ peak 8153 Upper HA LEU 70 - HB2 LYS 73 3.94 16 0.04 0.08 +*+++++++++ +++++ peak 8161 Upper HA LEU 70 - HG3 LYS 73 4.63 7 0.01 0.03 + ++ ++* + peak 11081 Upper HB ILE 71 - QD TYR 76 6.20 6 0.01 0.07 + + + ++ * peak 9794 Upper QG2 ILE 71 - QD PHE 79 6.20 20 0.14 0.17 +++++++++++++++++++* peak 9907 Upper H LEU 74 - QD1 LEU 74 3.24 7 0.02 0.05 *+ + + ++ + peak 1492 H LEU 74 - QD2 LEU 74 Upper HG LEU 74 - QD TYR 76 4.81 11 0.02 0.05 + ++++ * + ++ ++ peak 4610 Upper HG2 LYS 77 - QE PHE 79 4.63 8 0.02 0.11 +++ + + * ++ peak 4656 Upper QG1 VAL 78 - HB3 LEU 80 5.21 14 0.04 0.09 ++ ++ ++++ + ++ ++ * peak 9920 Upper HB2 LEU 80 - HB VAL 104 5.81 20 0.05 0.07 +++*++++++++++++++++ peak 9918 Upper HG LEU 81 - QG2 VAL 107 5.29 8 0.02 0.05 ++++ +* + + peak 11457 Upper HG LEU 81 - QG2 VAL 117 4.12 17 0.04 0.07 +++++++ ++*+++++ + + peak 11639 Upper HB3 LEU 82 - HG3 LYS 106 6.20 10 0.02 0.04 ++ + ++++*+ + peak 9966 Upper QD2 LEU 82 - H LYS 94 5.39 8 0.02 0.05 + + + +*+++ peak 9986 Upper H GLN 83 - QG1 VAL 107 3.83 19 0.04 0.07 +++++++++*+++++++++ peak 523 Upper HB3 GLN 83 - HB VAL 107 4.76 6 0.02 0.06 + + + + + * peak 10315 Upper HG3 GLN 83 - H ASP 109 4.28 20 0.14 0.19 ++++++++++++++++*+++ peak 10352 Upper HA ASP 84 - QD2 LEU 90 4.20 20 0.06 0.08 ++++++++++++*+++++++ peak 10026 Upper H GLU 87 - HB3 GLU 87 3.20 20 0.30 0.31 ++++++++*+++++++++++ peak 1575 Upper HA GLU 87 - HB2 GLU 87 2.80 20 0.16 0.17 +++++++++++++++++++* peak 5704 Upper HB3 GLU 87 - H ASN 88 4.11 11 0.02 0.07 + + ++ +*+ ++++ peak 551 Upper HG2 GLU 87 - HB2 ASN 88 4.95 20 0.04 0.10 ++++++++++++*+++++++ peak 11462 HG3 GLU 87 - HB2 ASN 88 Upper HA ASN 88 - HB2 GLU 91 4.06 15 0.03 0.05 ++ ++ + + ++++ +++*+ peak 8172 Upper HA ASN 88 - HB3 GLU 91 3.77 9 0.02 0.05 + + ++*+ +++ peak 8174 Upper QD1 LEU 90 - HG3 GLU 91 4.88 20 0.08 0.11 ++++++++++++*+++++++ peak 11569 Upper QD1 LEU 90 - HE3 LYS 94 4.21 7 0.02 0.11 *+ + + + + + peak 11307 HE3 LYS 94 - QG2 VAL 104 Upper H GLU 91 - HG2 GLU 91 4.39 20 0.12 0.14 ++++++*+++++++++++++ peak 1601 Upper H GLU 91 - HG3 GLU 91 3.98 16 0.03 0.05 +++ ++++ +++ + +*+++ peak 1602 Upper HA GLU 92 - H ARG 95 4.20 8 0.02 0.11 + * ++ ++++ peak 8199 Upper HA PHE 93 - HB2 LYS 96 3.76 6 0.04 0.17 + * + + ++ peak 8208 Upper HB3 PHE 93 - QG1 VAL 104 5.50 11 0.02 0.07 ++ * + + + + ++++ peak 10235 Upper QE PHE 93 - HG12 ILE 97 4.45 9 0.02 0.08 + * + + ++ ++ + peak 4678 Upper HA ARG 95 - HG2 ARG 95 3.49 10 0.10 0.27 * ++ +++ ++++ peak 6019 Upper HA ARG 95 - HG3 ARG 95 3.37 10 0.12 0.28 + ++ ++ * ++++ peak 6020 Upper HB2 LYS 96 - H ILE 97 3.38 10 0.02 0.04 *+ + + + ++++ + peak 7796 Upper HG2 LYS 96 - H ILE 97 4.74 6 0.02 0.09 + + + + +* peak 7798 Upper HG3 LYS 96 - H ILE 97 4.69 19 0.06 0.15 ++*+++++++++++++++ + peak 7799 Upper HD2 LYS 96 - H ILE 97 4.26 10 0.07 0.23 + +++ + *++ ++ peak 7801 Upper HA ILE 97 - QD1 ILE 97 3.82 12 0.03 0.10 ++ +*+++ ++++ + peak 6167 Upper HB ILE 97 - QD TYR 102 4.78 8 0.02 0.06 ++ + +++ + * peak 4688 Upper QG2 ILE 97 - QG1 VAL 104 4.18 10 0.02 0.06 + + ++ *+ + +++ peak 10230 Upper HB2 GLU 103 - HZ PHE 120 5.34 6 0.01 0.10 +* ++ ++ peak 4712 Upper HB3 GLU 103 - H VAL 104 4.03 11 0.03 0.10 * ++ + + +++ +++ peak 660 Upper H VAL 104 - QG1 VAL 104 3.63 20 0.06 0.10 +*++++++++++++++++++ peak 1690 Upper HG3 ARG 105 - H LYS 106 4.02 15 0.05 0.09 + +++++++*+ +++++ peak 673 Upper QG1 VAL 107 - HB3 GLU 112 4.05 20 0.11 0.15 +++++++++*++++++++++ peak 11063 Upper HB THR 108 - H ASP 109 4.13 7 0.01 0.04 + + + +* + + peak 693 Upper HA GLU 111 - HB3 LEU 114 4.84 12 0.03 0.07 + + ++ + ++* ++++ peak 8241 Upper HA GLU 112 - HG LEU 114 5.24 12 0.03 0.07 + + +* + ++++++ + peak 11466 Upper HA GLU 112 - HD2 LYS 115 3.43 16 0.15 0.23 ++ + ++ +++++++++* + peak 10461 HA GLU 112 - HD3 LYS 115 Upper HB3 LEU 114 - H LYS 115 4.15 10 0.03 0.08 + + + + +++ ++ * peak 7883 Upper QD1 LEU 114 - H LYS 115 4.56 10 0.02 0.09 ++ ++ + ++ *+ + peak 723 Upper H LYS 115 - HG2 LYS 115 4.03 11 0.04 0.09 + * ++ + +++ ++ + peak 1753 Upper HA LYS 115 - HD3 LYS 115 3.59 19 0.23 0.49 +++++++++ +++*++++++ peak 6706 Upper HA LYS 115 - HB2 ARG 118 4.16 17 0.05 0.13 + +++++++ +++++*+++ peak 8262 Upper HB ILE 116 - QD PHE 120 4.76 11 0.03 0.09 + ++++ +++ + +* peak 4706 Upper H VAL 117 - HG2 ARG 118 4.43 18 0.04 0.11 +++++++++ ++*++++++ peak 10430 Upper QG2 VAL 117 - H ARG 118 3.69 20 0.05 0.08 ++++++++++++*+++++++ peak 745 Upper QG2 VAL 117 - HA ARG 118 5.32 19 0.04 0.05 ++++++++++++*++++++ peak 10542 Upper H ARG 118 - HG3 ARG 118 3.80 8 0.02 0.06 ++ +* +++ + peak 1776 Upper HB3 ARG 118 - H GLU 119 3.77 8 0.01 0.04 ++ + * +++ + peak 10546 Upper HA PHE 120 - HB2 LYS 123 4.21 8 0.02 0.09 +* + + + + ++ peak 8297 Upper HA MET 121 - QE MET 121 4.18 19 0.06 0.10 +++++++++ ++++++*+++ peak 7021 Upper H GLN 122 - HG2 GLN 122 3.92 10 0.03 0.09 * +++ + + ++ + + peak 7051 Upper H GLN 122 - HG3 GLN 122 4.24 10 0.08 0.20 + *++ + + ++ + + peak 1805 Upper H LYS 123 - HB2 LYS 123 3.50 11 0.04 0.10 +++ + +* + + + ++ peak 1810 Upper H LYS 123 - HG3 LYS 123 3.78 9 0.04 0.17 +++ + + + + * + peak 1813 Upper H LYS 123 - HD3 LYS 123 4.52 11 0.05 0.13 +++ + ++ + * + ++ peak 1815 Upper HA LYS 123 - HB3 LYS 123 2.84 11 0.10 0.18 +++ + +* + + + ++ peak 8300 Upper HA LYS 123 - HD2 LYS 123 4.23 11 0.11 0.27 +++ + +* + + + ++ peak 7073 Upper HB2 LYS 123 - HD2 LYS 123 3.00 11 0.07 0.17 +*+ + ++ + + + ++ peak 7083 Upper H GLU 128 - HG2 GLU 128 3.40 6 0.06 0.27 + +* + + + peak 1840 H GLU 128 - HG3 GLU 128 VdW HA LEU 14 - CD1 LEU 14 2.60 15 0.23 0.33 + ++++ + *++ ++++++ VdW N LYS 16 - HG2 LYS 16 2.45 13 0.19 0.26 ++ ++ ++ ++ +* ++ + VdW H LYS 16 - CG LYS 16 2.55 7 0.19 0.29 + + + + + * + VdW H LYS 16 - HG2 LYS 16 1.95 13 0.25 0.40 ++ ++ ++ +* ++ ++ + VdW N GLN 25 - NE2 GLN 25 2.90 6 0.08 0.35 + + + *+ + VdW HG LEU 38 - C LEU 38 2.50 20 0.29 0.35 ++*+++++++++++++++++ VdW CD2 LEU 64 - N LYS 65 3.05 20 0.25 0.27 +++++++++++++*++++++ VdW HA GLN 83 - O VAL 107 2.30 20 0.25 0.29 ++++++++++++++*+++++ VdW H GLU 87 - CG GLU 87 2.55 20 0.26 0.29 ++++++++++++*+++++++ VdW CD1 LEU 90 - C LEU 90 3.10 13 0.21 0.26 * +++ ++++ + + +++ VdW CG2 VAL 107 - HB3 GLU 112 2.60 15 0.22 0.26 ++ + +++ ++++ ++*+ + VdW O LYS 115 - HG2 ARG 118 2.30 7 0.10 0.34 ++ +* +++ Angle PSI ASN 8 115.90 155.90 20 7.61 9.29 +++++++++*++++++++++ Angle PHI THR 9 -122.60 -78.40 20 7.15 8.22 +++++++++*++++++++++ Ori 1 H ASN 8 - N ASN 8 -4.64 15 0.54 1.20 ++++++ +++++ +++ * Ori 1 H ASN 10 - N ASN 10 2.34 20 1.37 2.02 ++++++++++++++++++*+ Ori 2 H GLU 21 - N GLU 21 -8.42 17 0.45 0.92 +++ +*+++ +++++++++ Ori 1 H ASP 34 - N ASP 34 12.82 19 0.60 1.12 +++++++++*+++++++ ++ Ori 2 H ASP 36 - N ASP 36 -11.78 10 0.21 0.67 + + + +++ *+ + + Ori 2 H LYS 43 - N LYS 43 -12.25 11 0.26 0.69 +++ ++* ++ + + + Ori 1 H LYS 53 - N LYS 53 -3.61 8 0.16 0.46 + *+ + ++ + + Ori 2 H LYS 53 - N LYS 53 7.35 12 0.39 1.36 +++++ + +*+ + ++ Ori 1 H LEU 63 - N LEU 63 0.62 12 0.24 0.62 + + ++ ++ ++ +*++ Ori 2 H ILE 71 - N ILE 71 -8.43 9 0.20 0.54 ++* + + +++ + Ori 2 H GLN 85 - N GLN 85 -0.63 13 0.31 0.67 +++ ++ + *+ ++ +++ Ori 2 H ASP 86 - N ASP 86 4.04 14 0.30 0.70 ++++++ + +*+ +++ + Ori 2 H GLU 89 - N GLU 89 -7.85 8 0.18 0.68 ++ * + ++ ++ Ori 1 H LYS 94 - N LYS 94 7.83 7 0.15 0.50 + ++ + *+ + Ori 1 H ASP 109 - N ASP 109 -1.13 17 0.38 0.73 ++++++++++* +++ +++ Ori 2 H ALA 124 - N ALA 124 -16.18 20 0.95 1.29 ++++*+++++++++++++++ 165 violated distance restraints. 12 violated van der Waals restraints. 2 violated angle restraints. 16 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.972 +/- 0.001 (0.969..0.975, best in conformer 13) Q = rms(Dcalc-Dobs)/rms(Dobs): 20.751 +/- 0.519 % (19.606..21.779) Q normalized by tensor : 18.513 +/- 0.452 % (17.542..19.260) Alignment tensor magnitude : 6.426 +/- 0.096 Hz (6.192..6.614, best 6.300; input 6.300) Alignment tensor rhombicity : 0.618 +/- 0.019 (0.564..0.654, best 0.620; input 0.620) Orientation 2: Correlation coefficient : 0.969 +/- 0.001 (0.967..0.972, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.980 +/- 0.552 % (21.788..23.835) Q normalized by tensor : 19.312 +/- 0.501 % (18.677..19.985) Alignment tensor magnitude : -6.690 +/- 0.084 Hz (-6.566..-6.840, best -6.566; input -6.566) Alignment tensor rhombicity : 0.349 +/- 0.023 (0.292..0.383, best 0.345; input 0.345) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.37 +/- 0.08 A (0.28..0.53 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.83..1.26 A; 20 structures)