Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 29.01 356 0.0263 0.73 24 35.4 0.45 2 0.8974 7.06 20 0.2070 1.37 2 28.79 371 0.0241 0.81 40 39.5 0.47 3 0.9802 6.90 9 0.1963 2.12 3 29.98 369 0.0247 0.67 31 40.0 0.52 2 1.0560 8.70 13 0.1902 1.54 4 29.24 354 0.0259 0.76 35 38.9 0.42 2 0.9480 7.75 15 0.2501 2.48 5 29.64 336 0.0254 0.82 35 36.3 0.48 2 0.8972 7.71 19 0.2210 1.98 6 30.67 389 0.0247 0.71 41 42.9 0.52 1 0.7083 6.25 18 0.2484 1.95 7 30.37 386 0.0260 0.74 35 40.6 0.48 1 0.8184 6.95 18 0.2154 1.53 8 31.35 359 0.0248 0.69 40 42.6 0.52 3 0.8130 6.14 16 0.2332 1.98 9 31.25 362 0.0245 0.70 42 42.3 0.55 2 0.8886 7.12 15 0.1703 1.37 10 30.34 380 0.0269 0.85 31 39.1 0.43 2 0.9893 9.07 16 0.1709 1.43 11 31.33 371 0.0260 0.72 31 42.2 0.49 3 0.8984 5.44 19 0.2589 2.35 12 31.17 355 0.0264 0.76 31 38.2 0.40 4 1.1642 8.44 10 0.1596 1.67 13 31.39 377 0.0261 0.73 39 41.4 0.48 3 0.9067 6.04 15 0.1969 1.79 14 30.94 389 0.0250 0.70 39 39.6 0.59 2 1.0271 8.24 14 0.2022 1.61 15 32.00 369 0.0245 0.71 42 45.5 0.49 3 0.9673 6.98 15 0.2473 1.79 16 30.62 384 0.0262 0.78 38 38.2 0.49 2 0.9221 7.82 12 0.1929 1.86 17 32.28 366 0.0262 0.77 42 41.5 0.46 2 0.9492 6.14 21 0.2360 1.26 18 30.96 372 0.0260 0.76 40 41.4 0.49 2 0.9014 6.60 14 0.2359 1.81 19 32.45 379 0.0262 0.73 37 43.0 0.46 4 1.0938 7.36 19 0.2597 1.88 20 32.62 358 0.0253 0.80 39 44.5 0.54 2 1.1635 9.76 17 0.1691 1.17 Ave 30.82 369 0.0256 0.75 37 40.7 0.49 2 0.9495 7.32 16 0.2131 1.75 +/- 1.08 13 0.0008 0.05 5 2.5 0.04 1 0.1103 1.09 3 0.0313 0.34 Min 28.79 336 0.0241 0.67 24 35.4 0.40 1 0.7083 5.44 9 0.1596 1.17 Max 32.62 389 0.0269 0.85 42 45.5 0.59 4 1.1642 9.76 21 0.2597 2.48 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 ILE 3 - QE TYR 27 3.85 6 0.01 0.06 + *+ +++ peak 9396 HA GLU 41 - HD2 LYS 44 HA GLU 41 - HD3 LYS 44 Upper QG2 ILE 3 - HA LYS 53 3.90 9 0.03 0.12 ++ ++ ++ +*+ peak 11073 HG LEU 64 - QD2 LEU 68 Upper QG2 ILE 3 - HZ PHE 79 3.44 9 0.03 0.12 + + +++++ *+ peak 11090 HG LEU 80 - QG1 VAL 104 Upper QD1 ILE 3 - H LEU 4 4.58 11 0.04 0.13 + ++ +*++++ + + peak 7 Upper QD1 ILE 3 - H ALA 124 3.94 7 0.02 0.07 + +*+ + + + peak 11349 HB2 ASP 34 - QD1 LEU 63 Upper H LEU 4 - QD1 LEU 4 3.85 7 0.04 0.18 +++ ++ + * peak 1033 H LEU 4 - QD1 ILE 5 Upper HA LEU 4 - HB ILE 54 3.46 8 0.02 0.07 +* + ++ ++ + peak 8180 HA LEU 4 - HB ILE 56 HA GLU 89 - HB2 GLU 92 Upper HB2 LEU 4 - H ILE 54 3.04 6 0.04 0.34 + + + + *+ peak 11706 HB3 LEU 4 - H ILE 54 HG LEU 4 - H ILE 54 QD2 LEU 6 - HG12 ILE 56 QG2 ILE 54 - HG12 ILE 56 Upper HB2 LEU 4 - QG2 ILE 54 3.27 11 0.04 0.14 ++ *+++++++ + peak 11543 HB3 LEU 4 - QG2 ILE 54 HG LEU 4 - QG2 ILE 54 HG3 ARG 30 - QG2 ILE 54 HA LYS 17 - HG3 LYS 20 Upper HB2 LEU 4 - HB3 TYR 76 3.49 13 0.06 0.14 ++ * ++ + +++++++ peak 8160 HB3 LEU 4 - HB3 TYR 76 HA LEU 70 - HB2 LYS 73 HA LEU 70 - HB3 LYS 73 Upper HB2 LEU 4 - QD TYR 76 3.01 8 0.02 0.14 + + *+++ ++ peak 10419 HB3 LEU 4 - QD TYR 76 QD2 LEU 81 - QB ALA 113 Upper HB2 LEU 4 - QG1 VAL 78 3.51 15 0.05 0.10 ++++ ++ +++* ++++ + peak 11075 HB3 LEU 4 - QG1 VAL 78 QD1 LEU 68 - HG12 ILE 71 Upper HG LEU 4 - QD TYR 76 3.00 11 0.06 0.26 + ++++ ++ *++ + peak 11388 HG12 ILE 7 - QD1 LEU 81 Upper QD1 LEU 4 - H ILE 5 4.38 12 0.10 0.24 + + + ++++++++* peak 7313 Upper QD2 LEU 4 - HG12 ILE 56 3.01 14 0.07 0.16 +++++ +*++++ ++ + peak 4477 QG2 ILE 56 - HG12 ILE 56 Upper HG12 ILE 5 - HB3 PHE 79 3.57 8 0.07 0.26 + ++* ++ ++ peak 2180 HB3 PHE 79 - HG2 ARG 105 H ASP 110 - H GLU 112 Upper QD1 ILE 5 - HA VAL 117 3.74 8 0.04 0.19 + + ++ +* ++ peak 11684 QD1 ILE 18 - HA VAL 117 QG1 VAL 22 - HA VAL 117 HA ASP 34 - H GLU 37 Upper QD1 ILE 5 - HA PHE 120 4.19 8 0.02 0.06 + ++++ + * + peak 10579 HE21 GLN 25 - QE MET 121 Upper H LEU 6 - QD1 LEU 6 4.10 8 0.03 0.12 ++ +* + + ++ peak 11342 Upper H LEU 6 - QD1 LEU 6 3.64 9 0.03 0.10 ++ *+ + + + ++ peak 1048 H LEU 6 - QG2 VAL 78 Upper H LEU 6 - QD2 LEU 6 3.64 16 0.07 0.14 ++ *+++++++++++ ++ peak 1047 H LEU 6 - QG2 VAL 78 Upper H LEU 6 - H LEU 81 4.46 11 0.04 0.12 ++++ +++* + + + peak 11364 HA MET 67 - HG LEU 70 Upper HB2 LEU 6 - QD1 ILE 7 3.73 11 0.05 0.15 + * + ++ + ++++ + peak 10953 HB2 LEU 6 - QD2 LEU 64 HB2 LEU 6 - QD1 LEU 80 Upper HB2 LEU 6 - HB3 MET 67 3.18 18 0.15 0.34 *+++ +++++++++ +++++ peak 2040 HG LEU 6 - HB3 MET 67 HG LEU 38 - HB3 MET 67 HA GLU 37 - H LYS 40 Upper HB3 LEU 6 - QD2 LEU 6 2.85 6 0.04 0.25 + * + + + + peak 2475 HB3 LEU 38 - QD1 LEU 63 Upper HB3 LEU 6 - H ILE 7 3.73 6 0.04 0.23 + + + + + * peak 1053 H ILE 7 - HG12 ILE 7 H ILE 7 - HG12 ILE 57 Upper HB3 LEU 6 - QG1 VAL 117 2.98 11 0.04 0.12 + + + +++ *+ +++ peak 8045 HG12 ILE 7 - QG1 VAL 117 HB3 LYS 40 - HA LYS 44 Upper QD1 LEU 6 - H ILE 7 3.33 7 0.03 0.14 *+ + + + + + peak 28 Upper QD1 LEU 6 - HG3 MET 67 2.85 12 0.06 0.16 + ++ + +*+++++ + peak 11518 QD2 LEU 14 - HB3 GLN 83 QD2 LEU 14 - QB ALA 113 Upper QD1 LEU 6 - HG3 MET 67 3.74 14 0.18 0.45 + ++++ ++++* + + ++ peak 11493 HA GLU 87 - QD1 LEU 90 Upper QD1 LEU 6 - HG LEU 68 3.34 6 0.02 0.15 + + * ++ + peak 8299 QD2 LEU 6 - HG LEU 68 HA PHE 120 - HB3 LYS 123 Upper QD2 LEU 6 - H ILE 7 3.33 8 0.06 0.26 ++ ++ * +++ peak 27 H ILE 7 - QG2 ILE 7 Upper QD2 LEU 6 - H ILE 56 3.25 11 0.10 0.27 + + +++ +++ +*+ peak 337 QG2 ILE 54 - H ILE 56 QD2 LEU 55 - H ILE 56 Upper QD2 LEU 6 - HG13 ILE 56 3.34 9 0.05 0.23 +*+ + +++ + + peak 10993 QG2 VAL 32 - HG13 ILE 56 QG2 ILE 54 - HG13 ILE 56 QD1 LEU 38 - HG3 MET 42 Upper H ILE 7 - QD1 ILE 7 3.43 10 0.05 0.18 + ++ * + + ++ + + peak 1055 Upper QG2 ILE 7 - HG13 ILE 7 3.03 6 0.02 0.13 + *+ ++ + peak 2517 HG13 ILE 7 - QD2 LEU 55 Upper QG2 ILE 7 - QD1 ILE 7 2.40 6 0.01 0.08 + + ++*+ peak 2524 QD1 ILE 7 - QD2 LEU 55 Upper HB2 ASN 8 - H THR 9 4.34 20 0.13 0.19 ++++++++++*+++++++++ peak 38 Upper HB2 ASN 8 - QD2 LEU 64 3.52 19 0.19 0.30 ++++ +++++++++*+++++ peak 4688 HB2 ASN 8 - QD1 LEU 82 HB ILE 97 - QD TYR 102 Upper HB2 ASN 8 - QD2 LEU 64 3.61 10 0.03 0.13 + + + + + ++ *+ + peak 10552 HB2 ASN 8 - QD1 LEU 82 QG1 VAL 117 - H PHE 120 Upper HB3 ASN 8 - H THR 9 4.19 18 0.11 0.19 ++++++*++ +++++++++ peak 39 Upper H THR 9 - HA LYS 61 3.95 9 0.06 0.41 +* + +++ +++ peak 8203 HA LYS 61 - H LYS 65 HA GLU 92 - HB3 ARG 95 Upper HB THR 9 - HB3 GLN 83 4.06 13 0.05 0.14 +++++ +++ +* + + + peak 9759 QD2 LEU 64 - HA LEU 68 Upper HB THR 9 - HB3 GLN 83 3.65 8 0.05 0.18 ++ + ++ ++ * peak 11684 HB THR 9 - QB ALA 113 HA ASP 34 - H GLU 37 Upper QG2 THR 9 - HB3 ASN 11 3.45 11 0.05 0.11 + + *+ +++++ + + peak 10446 HB3 ASN 11 - QD1 LEU 14 HB3 GLU 21 - QD2 LEU 114 Upper QG2 THR 9 - HD21 ASN 11 3.71 16 0.06 0.20 +++* ++ ++++++++ ++ peak 4611 HD21 ASN 11 - QD1 LEU 14 HD22 ASN 11 - QD1 LEU 14 HB3 LEU 45 - QD TYR 76 Upper QG2 THR 9 - HB2 GLN 83 3.41 20 0.32 0.49 +++++++++*++++++++++ peak 10352 HG3 GLN 83 - H ASP 109 HB VAL 107 - H ASP 109 Upper H ASN 11 - QD1 ILE 15 3.37 13 0.06 0.20 + ++ ++++ *+++++ peak 10461 HA GLU 112 - HD2 LYS 115 HA GLU 112 - HD3 LYS 115 Upper H ASN 11 - QD1 ILE 15 4.25 8 0.05 0.16 + *+ + ++ ++ peak 9989 H ASN 8 - H GLN 83 Upper HD21 ASN 11 - HB2 LEU 14 3.13 12 0.06 0.19 ++++ ++ +++ +* + peak 11633 HD22 ASN 11 - HB2 LEU 14 QD1 LEU 81 - HB3 ARG 105 Upper H ASP 12 - H LEU 14 3.91 11 0.04 0.14 +++ ++ * ++ + ++ peak 9604 QG2 VAL 32 - HB3 SER 58 HB3 SER 58 - QD2 LEU 64 Upper H ASP 12 - QD2 LEU 14 3.66 7 0.06 0.31 + +++ + *+ peak 11007 H ASP 12 - QD1 ILE 15 QD2 LEU 14 - HG3 GLN 83 Upper HA ASP 12 - H LEU 14 3.29 11 0.07 0.27 + + *+++ + ++ ++ peak 10973 HG LEU 82 - QD1 LEU 90 HG LEU 82 - QG2 VAL 104 Upper HA ASP 12 - HG13 ILE 15 3.39 11 0.05 0.17 ++ +++ ++ *++ + peak 11618 HG13 ILE 7 - QG2 VAL 117 Upper H GLU 13 - HB2 GLU 13 3.39 20 0.14 0.20 ++++++++++++++++*+++ peak 1084 Upper H GLU 13 - HA LEU 14 5.17 20 0.19 0.27 +++++++*++++++++++++ peak 11313 Upper HA GLU 13 - HB3 GLU 13 2.96 12 0.03 0.06 + + +++++++ *+ + peak 2609 Upper HA GLU 13 - QG2 ILE 15 3.29 7 0.03 0.14 + ++ * + + + peak 11530 QG2 ILE 5 - HA PHE 120 QE MET 42 - QG2 ILE 71 QE MET 42 - QD1 LEU 74 Upper HA GLU 13 - HG2 LYS 16 2.89 8 0.03 0.09 + ++ * ++ + + peak 8246 HA GLU 112 - HB2 LYS 115 HA GLU 112 - HB3 LYS 115 Upper HA GLU 13 - HD3 LYS 16 3.34 15 0.05 0.12 ++ + +++++++ ++ *++ peak 3709 HA LYS 40 - HD2 LYS 40 HA LYS 40 - HD3 LYS 40 Upper HB2 GLU 13 - HG2 GLU 13 2.75 7 0.07 0.22 + *+ +++ + peak 2626 Upper HB2 GLU 13 - HG3 GLU 13 2.40 17 0.15 0.25 +++++++++*+++++++ peak 2632 HB2 GLU 92 - HG2 GLU 92 Upper HB3 GLU 13 - HG2 GLU 13 2.77 13 0.12 0.19 ++++ +++ ++ + ++* peak 2627 Upper H LEU 14 - HB2 LEU 14 3.34 6 0.04 0.19 + + * + ++ peak 1090 Upper H LEU 14 - HB3 LEU 14 3.35 13 0.07 0.17 ++++++*++ +++ + peak 1091 H LEU 14 - HD3 LYS 17 Upper H LEU 14 - HG LEU 14 3.98 20 0.19 0.38 +++++++++++++++++*++ peak 1092 Upper H LEU 14 - HG2 LYS 16 3.89 9 0.17 0.40 + ++ ++ +* + + peak 7368 HG2 LYS 16 - H LYS 17 Upper H LEU 14 - HG3 LYS 16 4.04 9 0.12 0.32 * + + + +++ + + peak 7369 HG3 LYS 16 - H LYS 17 Upper HA LEU 14 - HG12 ILE 15 4.45 20 0.55 0.61 +++++++++++*++++++++ peak 9163 Upper HA LEU 14 - HB2 LYS 17 4.03 15 0.07 0.22 +++ ++ +++++ +* + ++ peak 10853 HA VAL 22 - HE21 GLN 25 Upper HB3 LEU 14 - HB2 ASP 110 3.55 6 0.01 0.07 + + + + * + peak 9766 HD3 LYS 17 - HB2 ASP 110 QD1 LEU 6 - QD1 LEU 68 Upper HG LEU 14 - H ILE 15 4.35 11 0.22 0.48 + + * + +++++ + + peak 72 H ILE 15 - HG3 LYS 16 Upper HG LEU 14 - HA ILE 15 5.70 7 0.06 0.21 + * +++++ peak 9179 HA ILE 15 - HG3 LYS 16 Upper QD1 LEU 14 - H ASP 110 4.07 8 0.04 0.16 * ++ + + ++ + peak 9488 QG2 VAL 107 - H ASP 110 HA ARG 30 - QG2 ILE 54 Upper QD2 LEU 14 - HD2 LYS 17 3.59 18 0.09 0.21 ++++++++++ +++*++++ peak 10520 HG12 ILE 18 - QG2 VAL 117 Upper QD2 LEU 14 - HD2 LYS 17 3.38 15 0.06 0.16 ++++++ +*+++ +++ + peak 9570 HA ASP 31 - H ILE 57 Upper QD2 LEU 14 - HG2 GLN 83 4.34 6 0.02 0.11 + + + +*+ peak 9734 HA SER 58 - QE MET 67 Upper HA ILE 15 - HG13 ILE 15 3.59 8 0.12 0.30 + + +++ * ++ peak 2683 Upper HA ILE 15 - QD1 ILE 15 3.58 12 0.21 0.37 +* +++ ++ +++++ peak 2684 Upper HA ILE 15 - H LYS 19 3.00 20 0.38 0.55 +++++++++*++++++++++ peak 11388 HG12 ILE 7 - QD1 LEU 81 Upper QG2 ILE 15 - H LYS 16 2.97 20 0.35 0.49 +++++*++++++++++++++ peak 78 Upper HG12 ILE 15 - H LYS 16 3.36 20 0.32 0.46 +++++++++++++*++++++ peak 79 Upper QD1 ILE 15 - H LYS 16 4.05 8 0.15 0.44 * + +++ + ++ peak 81 Upper H LYS 16 - HG2 LYS 16 3.02 9 0.09 0.21 + ++ ++ +* + + peak 1106 Upper H LYS 16 - H LYS 17 2.40 20 0.43 0.49 ++++++++++++++++++*+ peak 1865 Upper H LYS 16 - HD2 LYS 19 3.21 15 0.08 0.21 ++ *+++++++++ + ++ peak 456 HG2 LYS 73 - H LEU 74 Upper HA LYS 16 - HG2 LYS 16 3.55 10 0.21 0.49 ++++ *+ ++ + + peak 2724 Upper HA LYS 16 - HG3 LYS 16 3.71 11 0.17 0.47 + * + + +++++ + + peak 2761 Upper HA LYS 16 - HB2 LYS 19 3.42 9 0.05 0.22 + *+++ + + + + peak 4668 QD2 LEU 90 - QD PHE 93 QD PHE 93 - QG2 VAL 104 Upper HA LYS 16 - H LYS 20 4.41 7 0.03 0.13 *+ + + ++ + peak 11380 QD1 ILE 5 - HA PHE 79 Upper HB2 LYS 16 - HA LYS 17 3.12 16 0.23 0.47 +++ ++ +++ ++++*+++ peak 7998 HB3 LYS 16 - HA LYS 17 HA LYS 17 - HB2 LYS 20 HA LYS 17 - HB3 LYS 20 Upper HG2 LYS 16 - HE2 LYS 16 2.63 7 0.02 0.07 + + + +* ++ peak 2804 HG2 LYS 16 - HE3 LYS 16 Upper HG3 LYS 16 - H LYS 17 4.28 9 0.04 0.14 + + + + ++* + + peak 87 Upper HD2 LYS 16 - H LYS 17 4.12 19 0.17 0.22 ++ ++++++++++++*++++ peak 7371 HD3 LYS 16 - H LYS 17 Upper H LYS 17 - HB2 LYS 17 3.36 19 0.21 0.24 +++++++++++*+++++ ++ peak 1114 Upper H LYS 17 - HD3 LYS 17 4.18 8 0.03 0.22 +++ +* + + + peak 1119 H LYS 17 - HG2 LYS 20 Upper HA LYS 17 - HD2 LYS 17 3.78 15 0.11 0.41 ++++*++ ++++ + +++ peak 2816 HA LYS 17 - HD2 LYS 20 HA LYS 17 - HD3 LYS 20 Upper HB2 LYS 17 - HE3 LYS 17 3.80 8 0.04 0.21 +++ + + + + * peak 2892 Upper HB3 LYS 17 - HE2 LYS 17 4.40 7 0.04 0.14 + * + +++ + peak 2883 Upper HG2 LYS 17 - HE2 LYS 17 4.04 6 0.05 0.18 ++ *+ + + peak 2884 Upper HG2 LYS 17 - QD2 LEU 114 3.49 18 0.10 0.26 +++++++ ++*++++++++ peak 8129 HA LYS 65 - H GLU 69 Upper H ILE 18 - QG2 ILE 18 3.26 6 0.02 0.10 + + + + * + peak 1127 H ILE 18 - HG13 ILE 18 Upper H ILE 18 - QD1 ILE 18 3.71 6 0.02 0.10 + + * + + + peak 1128 Upper HG12 ILE 18 - QD1 LEU 114 3.93 10 0.04 0.24 + + ++ *++ + ++ peak 9470 HD2 LYS 2 - QD1 LEU 45 HD2 LYS 2 - QD2 LEU 45 Upper QD1 ILE 18 - HB2 LEU 114 4.23 8 0.03 0.15 + ++ + * + + + peak 9736 HB2 LEU 68 - QG1 VAL 78 H LEU 64 - QE MET 67 Upper H LYS 19 - HB2 LYS 19 3.18 15 0.26 0.39 ++++*++ ++ +++ + ++ peak 1131 Upper H LYS 19 - QD2 LEU 55 3.54 12 0.05 0.19 ++ + +*+ ++++ + + peak 11537 QD2 LEU 55 - H ILE 57 HG LEU 6 - HG LEU 64 Upper HA LYS 19 - HB VAL 29 4.06 7 0.02 0.17 + + + ++ *+ peak 11464 QG1 VAL 107 - HG2 GLU 112 QG1 VAL 107 - HG3 GLU 112 Upper HA LYS 19 - HB VAL 29 2.57 17 0.10 0.30 ++++++ +++*+++++ ++ peak 8153 HA GLU 69 - HB2 SER 72 HA GLU 69 - HB3 SER 72 Upper HE2 LYS 19 - QD1 ILE 57 3.14 7 0.02 0.08 + + + + + *+ peak 9143 HE3 LYS 19 - QD1 ILE 57 QG2 THR 9 - H ASN 11 Upper HA LYS 20 - HG2 LYS 20 3.39 19 0.25 0.42 ++++++* ++++++++++++ peak 3063 Upper HA LYS 20 - HG3 LYS 20 3.41 11 0.30 0.82 +++ * ++ +++++ peak 3037 Upper HA LYS 20 - HD2 LYS 20 3.31 11 0.19 0.46 ++++ ++++++ * peak 3039 HA LYS 20 - HD3 LYS 20 Upper HA LYS 20 - H GLU 21 3.53 20 0.04 0.04 +*++++++++++++++++++ peak 120 Upper HG2 LYS 20 - H GLU 21 3.17 14 0.18 0.32 +++ + +++ *+++ +++ peak 123 Upper H GLU 21 - HB2 GLU 21 3.52 12 0.03 0.09 +* ++++ ++ ++ ++ peak 3128 Upper HB2 GLU 21 - QD2 LEU 114 3.36 6 0.02 0.16 +++ +* + peak 11380 HG2 GLU 21 - QD2 LEU 114 HG3 GLU 21 - QD2 LEU 114 QD1 ILE 5 - HA PHE 79 Upper HB3 GLU 21 - HB3 LEU 114 3.37 10 0.05 0.14 +++ ++ +*++ + peak 2107 HA GLU 66 - H GLU 69 Upper QG1 VAL 22 - QD TYR 27 2.86 10 0.05 0.19 ++ ++* + ++ ++ peak 11518 QG1 VAL 22 - QD PHE 120 QD2 LEU 14 - HB3 GLN 83 QD2 LEU 14 - QB ALA 113 Upper HE21 GLN 25 - HA2 GLY 26 6.20 19 0.05 0.11 ++++++++++++++ *++++ peak 9211 Upper HB2 TYR 27 - H GLN 28 4.18 17 0.09 0.17 +++++++ +++*++ +++ + peak 151 Upper H GLN 28 - HG2 GLN 28 3.83 9 0.04 0.12 +++ ++* +++ peak 1182 Upper HA GLN 28 - QG1 VAL 29 4.86 18 0.33 0.48 ++++++++++ +++++++ * peak 9239 Upper HB3 GLN 28 - H VAL 29 4.41 9 0.03 0.10 +++ +++ *++ peak 160 Upper HG2 GLN 28 - H VAL 29 4.46 7 0.02 0.09 +++ + * ++ peak 161 Upper HG3 GLN 28 - H VAL 29 4.91 13 0.06 0.22 +++++ +*+ ++++ + peak 162 Upper HA VAL 29 - QG2 ILE 57 4.81 15 0.17 0.33 + +++++*++++ ++ ++ peak 9566 HA ILE 56 - QG2 ILE 57 Upper QG2 VAL 29 - H ARG 30 4.03 6 0.09 0.38 + + + *++ peak 168 Upper HB2 ARG 30 - QG2 VAL 32 3.07 10 0.03 0.13 + + + + + +++ *+ peak 11254 HB2 ARG 30 - QG2 ILE 54 QG1 VAL 32 - HG LEU 63 QD2 LEU 38 - HG LEU 63 Upper HB3 ARG 30 - H ASP 31 3.87 9 0.04 0.20 + ++*+ + + + + peak 173 HG2 ARG 30 - H ASP 31 Upper HA ASP 31 - QG2 ILE 56 3.95 7 0.03 0.18 * ++ ++ + + peak 10537 HA ASP 31 - QD1 ILE 57 HD3 ARG 118 - HE22 GLN 122 Upper HA ASP 31 - QD1 ILE 57 3.51 10 0.05 0.13 + *+ + +++ + + + peak 9300 QG1 VAL 32 - HG2 GLU 41 Upper QG2 VAL 32 - H ASN 33 3.81 20 0.12 0.20 +++++*++++++++++++++ peak 186 Upper QG2 VAL 32 - H ASP 34 3.40 8 0.03 0.12 + + *+ ++ ++ peak 8178 QG2 VAL 32 - H LEU 64 HA GLU 89 - H GLU 92 HA GLU 89 - H PHE 93 Upper QG2 VAL 32 - H MET 42 3.76 8 0.05 0.25 + +*+++ + + peak 10736 H MET 42 - QD1 LEU 45 QD1 LEU 4 - QE MET 42 Upper HB2 ASP 34 - H ASP 36 2.73 10 0.05 0.18 ++ + +++++ +* peak 8229 HA LYS 96 - HB2 SER 99 HA LYS 96 - HB3 SER 99 Upper HB3 ASP 34 - H SER 35 3.37 7 0.02 0.10 + + + + + *+ peak 196 Upper H SER 35 - HB3 SER 35 3.33 11 0.09 0.19 ++++ * +++ + ++ peak 1221 Upper HA SER 35 - H LYS 39 2.89 20 0.31 0.50 *+++++++++++++++++++ peak 7973 HA GLU 13 - HB2 LYS 16 HA GLU 13 - HB3 LYS 16 Upper H ASP 36 - HB3 ASP 36 3.40 9 0.04 0.11 + + + + + ++ + * peak 1225 Upper H ASP 36 - QD2 LEU 38 3.22 14 0.09 0.30 ++++++++ * + ++ + + peak 9430 QD2 LEU 38 - H MET 67 QE MET 42 - QD1 LEU 70 QE MET 42 - QD2 LEU 70 Upper HA ASP 36 - H LYS 39 3.01 20 0.09 0.16 +++++++*++++++++++++ peak 7965 HA ASP 12 - HB ILE 15 Upper HA ASP 36 - HB2 LYS 39 3.38 10 0.05 0.18 +++ ++ ++ *++ peak 10579 HA ASP 36 - HB3 LYS 39 HE21 GLN 25 - QE MET 121 Upper HB3 ASP 36 - H GLU 37 3.58 10 0.03 0.14 ++ + + +++ +* + peak 204 Upper H GLU 37 - HG2 GLU 37 3.75 10 0.03 0.11 ++++ ++ + + +* peak 1230 Upper H GLU 37 - QD1 LEU 63 4.35 6 0.01 0.07 +* + + + + peak 9450 QD2 LEU 45 - QE TYR 76 Upper HA GLU 37 - HG2 GLU 37 3.36 7 0.07 0.22 ++ + * + ++ peak 3505 Upper HB2 GLU 37 - HG2 GLU 37 2.85 6 0.03 0.11 + + + * + + peak 3506 Upper H LEU 38 - HG LEU 38 3.83 20 0.42 0.58 ++++++++++++++++++*+ peak 1236 Upper HA LEU 38 - QD1 LEU 38 3.54 14 0.07 0.26 *+ + ++++++ ++ ++ + peak 3522 Upper HA LEU 38 - QD2 LEU 38 3.43 20 0.37 0.45 +++++++++++++++++++* peak 3521 Upper HA LEU 38 - H GLU 41 3.21 9 0.04 0.23 + +++ + + + + * peak 9430 QE MET 42 - QD1 LEU 70 QE MET 42 - QD2 LEU 70 Upper HA LEU 38 - H MET 42 3.90 11 0.07 0.23 + ++++ ++ + *++ peak 11404 HB2 GLU 98 - QG2 VAL 104 Upper HA LEU 38 - HB3 MET 67 3.82 11 0.04 0.16 ++* + + + ++ +++ peak 9400 HA LEU 64 - HB3 MET 67 HB3 GLU 41 - QD1 LEU 45 Upper HA LEU 38 - HB3 MET 67 3.86 10 0.07 0.23 ++ ++++ + + * + peak 11610 HA LEU 64 - HB3 MET 67 QD2 LEU 6 - HB3 MET 67 Upper HB3 LEU 38 - H LYS 39 3.64 10 0.04 0.13 + + ++++++ * + peak 214 H LYS 39 - HG2 LYS 39 Upper QD1 LEU 38 - H LYS 39 3.96 20 0.20 0.35 ++++++++++++++++++*+ peak 217 Upper QD2 LEU 38 - H GLU 66 3.01 20 0.16 0.23 ++++++++++++++*+++++ peak 7965 HA ASP 12 - HB ILE 15 Upper QD2 LEU 38 - H GLU 66 3.89 16 0.11 0.36 ++++++++++++++*+ peak 11140 QG2 VAL 29 - H LEU 55 Upper QD2 LEU 38 - HG3 GLU 66 3.01 13 0.06 0.23 *+ + +++ +++ + +++ peak 4631 QD1 LEU 4 - QE TYR 76 QD1 ILE 71 - QE TYR 102 Upper H LYS 39 - HG2 LYS 39 4.27 10 0.14 0.32 + + ++*+++ + + peak 3588 Upper H LYS 39 - HG2 LYS 39 3.95 7 0.05 0.16 + + ++* + + peak 615 HG2 LYS 96 - H ILE 97 Upper H LYS 39 - HG3 LYS 39 3.59 6 0.02 0.09 + +*+ + + peak 618 HD2 LYS 96 - H ILE 97 HD3 LYS 96 - H ILE 97 Upper H LYS 39 - HG3 LYS 39 3.45 11 0.06 0.17 + * ++++++ + + + peak 1246 H LYS 39 - HD2 LYS 39 H LYS 39 - HD3 LYS 39 Upper H LYS 39 - HD2 LYS 39 4.04 12 0.06 0.19 + + ++++++ + +* + peak 3618 H LYS 39 - HD3 LYS 39 Upper H LYS 39 - H LYS 40 2.55 20 0.17 0.32 ++++*+++++++++++++++ peak 218 Upper HA LYS 39 - HD2 LYS 39 4.22 12 0.07 0.25 *+ + + + ++++++ + peak 3619 HA LYS 39 - HD3 LYS 39 Upper HB2 LYS 39 - H LYS 40 2.67 15 0.16 0.39 ++ + ++++++ ++++* + peak 1252 HB3 LYS 39 - H LYS 40 H LYS 40 - HB3 LYS 40 Upper HB2 LYS 39 - H LYS 40 2.99 7 0.08 0.41 + + +++* + peak 7473 HB3 LYS 39 - H LYS 40 Upper HD2 LYS 39 - H LYS 40 4.05 15 0.07 0.20 +*+++++++++++ + + peak 7478 HD3 LYS 39 - H LYS 40 Upper H LYS 40 - HB3 LYS 40 3.25 20 0.24 0.29 ++++*+++++++++++++++ peak 3668 Upper H LYS 40 - HB2 LYS 43 3.30 7 0.03 0.10 +++ + +* + peak 6081 H LYS 96 - HB2 LYS 96 Upper HA LYS 40 - HB2 LYS 40 2.86 20 0.11 0.14 ++++*+++++++++++++++ peak 3650 Upper HA LYS 40 - HD2 LYS 40 3.30 20 0.19 0.27 ++*+++++++++++++++++ peak 3655 HA LYS 40 - HD3 LYS 40 Upper HA LYS 40 - H MET 42 3.46 17 0.13 0.23 ++++ ++ ++*++++++++ peak 8174 HA ASN 88 - HB3 GLU 91 Upper HB2 LYS 40 - HE2 LYS 40 3.67 16 0.04 0.13 + +++++++++++ +* ++ peak 3720 HB2 LYS 40 - HE3 LYS 40 Upper HG2 LYS 40 - H LYS 44 4.37 18 0.11 0.21 +++++ ++*++++++++ ++ peak 256 HG3 LYS 43 - H LYS 44 Upper HG3 LYS 40 - HD2 LYS 40 2.40 20 0.08 0.10 +++++++++++++++++*++ peak 3695 HG3 LYS 40 - HD3 LYS 40 Upper HG3 LYS 40 - H GLU 41 4.73 18 0.09 0.20 +++++++++++ +++++*+ peak 233 Upper HA GLU 41 - H LYS 44 3.55 13 0.05 0.13 ++++ ++ +++++* + peak 11028 HA ILE 18 - QD1 LEU 114 Upper H MET 42 - HB2 MET 42 3.60 13 0.03 0.05 +*++ ++ + ++++ ++ peak 1267 Upper H MET 42 - HG3 MET 42 3.70 8 0.03 0.15 + + +* +++ + peak 1270 Upper H MET 42 - H LYS 44 3.84 7 0.04 0.22 + + * + + ++ peak 10326 HG2 GLU 87 - QG2 THR 108 HG3 GLU 87 - QG2 THR 108 Upper HA MET 42 - H ALA 46 4.19 6 0.02 0.11 + + ++ + * peak 10400 QD2 LEU 14 - H GLU 112 QG1 VAL 107 - H GLU 112 Upper HB3 MET 42 - H ILE 71 3.55 12 0.11 0.24 +++ ++ + ++ ++*+ peak 436 HB2 LEU 70 - H ILE 71 Upper QE MET 42 - H ILE 71 4.03 8 0.02 0.12 ++++ ++ + * peak 438 HG LEU 70 - H ILE 71 Upper HA LYS 43 - H LYS 44 3.39 20 0.12 0.17 +++++++++++++++++++* peak 252 Upper H LYS 44 - H ALA 46 3.89 20 0.16 0.27 ++++++++++++*+++++++ peak 4691 QD TYR 102 - QG2 VAL 104 Upper HA LYS 44 - HG3 LYS 44 3.66 19 0.14 0.19 ++++*++++++++++++++ peak 3905 Upper HG3 LYS 44 - H LEU 45 4.32 17 0.08 0.14 ++++++ *+ +++++++++ peak 266 Upper H LEU 45 - QD1 LEU 45 3.51 20 0.11 0.14 ++++*+++++++++++++++ peak 1297 Upper HA LEU 45 - HG LEU 45 3.39 20 0.23 0.25 ++++*+++++++++++++++ peak 3994 Upper HA LEU 45 - QD1 LEU 45 3.25 20 0.54 0.58 ++++++*+++++++++++++ peak 3995 Upper HB3 LEU 45 - H ALA 46 3.61 13 0.03 0.09 ++ ++ ++ +*+ ++++ peak 274 Upper HG LEU 45 - H ALA 46 3.35 20 0.21 0.26 +++++++++++*++++++++ peak 275 Upper QD1 LEU 45 - H ALA 46 4.21 19 0.05 0.09 ++++++ +++++++++++*+ peak 276 Upper QB ALA 46 - HG2 GLU 47 4.18 8 0.02 0.07 + + * + + + ++ peak 11240 Upper QB ALA 46 - QE TYR 76 3.07 13 0.05 0.20 + +++ +++++ ++ * + peak 11254 HB VAL 78 - QE TYR 102 QG1 VAL 32 - HG LEU 63 QD2 LEU 38 - HG LEU 63 Upper HB2 LYS 49 - HD2 LYS 49 2.97 8 0.09 0.23 + +++ * +++ peak 4115 HB2 LYS 49 - HD3 LYS 49 Upper HG3 LYS 53 - H ILE 54 4.17 9 0.04 0.23 + ++ +++ + *+ peak 319 Upper H ILE 54 - HG12 ILE 54 4.28 6 0.01 0.05 * + ++ ++ peak 1352 Upper HB ILE 54 - QD1 ILE 54 3.14 19 0.07 0.09 ++++++++++++++++++* peak 4406 Upper H LEU 55 - H ILE 56 4.43 6 0.02 0.13 ++ +* ++ peak 1898 Upper QD1 LEU 55 - H ILE 56 3.21 17 0.19 0.37 +++++++ +++++++*+ + peak 1365 H ILE 56 - QG2 ILE 56 Upper H ILE 56 - QD1 ILE 56 3.35 20 0.23 0.43 ++++++++++++++++*+++ peak 1368 Upper HG13 ILE 56 - H ILE 57 4.61 19 0.20 0.41 *+++++++++++++++++ + peak 343 Upper HB ILE 57 - HA SER 58 4.53 7 0.03 0.17 * + + + + + + peak 9606 Upper HG12 ILE 57 - H SER 58 4.74 7 0.05 0.20 + ++* + + + peak 349 Upper QD1 ILE 57 - H SER 58 4.62 18 0.14 0.32 ++++++ ++++++*+++++ peak 7586 Upper HA LYS 61 - HB3 LEU 64 2.90 15 0.09 0.22 +++++ +* +++ +++++ peak 8246 HA GLU 112 - HB2 LYS 115 HA GLU 112 - HB3 LYS 115 Upper HA LYS 61 - HB3 LEU 64 2.75 13 0.05 0.12 +++ ++ ++*+ ++++ peak 9726 HA LYS 61 - HG LEU 64 QD1 ILE 56 - QE MET 67 Upper HA GLN 62 - H LEU 63 3.44 13 0.03 0.09 * ++++ +++ + + +++ peak 377 Upper HA GLN 62 - H LEU 64 3.56 14 0.06 0.15 +++ + +*+ ++++++ + peak 11628 QG2 ILE 18 - HB3 LEU 114 HG13 ILE 18 - HB3 LEU 114 Upper HA GLN 62 - H LYS 65 3.53 8 0.02 0.11 + + ++ + + *+ peak 9306 H ASN 33 - HB2 GLU 37 Upper HA GLN 62 - H LYS 65 3.74 8 0.04 0.23 + +* + + ++ + peak 10903 HB2 ASP 109 - HG2 GLU 112 HB2 ASP 109 - HG3 GLU 112 Upper H LEU 63 - QD1 LEU 63 3.95 6 0.02 0.11 ++ * + + + peak 1414 Upper HA LEU 63 - QD1 LEU 63 3.45 20 0.32 0.37 +++++++++++++++++++* peak 4715 Upper HA LEU 63 - H LYS 65 3.39 10 0.03 0.12 + + +++* + ++ + peak 8178 HA GLU 89 - H GLU 92 HA GLU 89 - H PHE 93 Upper HA LEU 63 - HB2 GLU 66 3.62 7 0.02 0.11 ++ ++ + * + peak 11401 QD1 LEU 81 - HA LYS 106 Upper QD1 LEU 63 - H LEU 64 3.94 20 0.26 0.41 +++++++++++++*++++++ peak 390 Upper H LEU 64 - QD1 LEU 64 3.58 16 0.28 0.65 + +*++ ++++++ +++++ peak 1420 Upper H LEU 64 - QD2 LEU 64 3.71 8 0.13 0.37 ++ * ++ ++ + peak 1421 Upper HA LEU 64 - QD1 LEU 64 3.40 19 0.44 0.70 ++++ +++++*+++++++++ peak 4756 Upper HA LEU 64 - QD2 LEU 64 3.43 9 0.08 0.67 + +* + + ++ + + peak 4757 Upper HA LEU 64 - H GLU 66 3.74 9 0.05 0.28 ++ + +*+ +++ peak 10101 QD1 LEU 90 - HA LYS 94 Upper HA LEU 64 - H GLU 66 3.89 10 0.06 0.22 + ++++ + *++ + peak 4587 QD TYR 27 - QD2 LEU 55 Upper HA LEU 64 - HB2 MET 67 3.77 11 0.09 0.33 + + + ++ + ++ * ++ peak 11564 QD1 LEU 6 - HB3 MET 67 Upper HB2 LEU 64 - H LYS 65 3.35 7 0.02 0.06 +++ ++ * + peak 1773 H ARG 118 - HB2 ARG 118 Upper HB2 LEU 64 - QD1 LEU 68 3.98 12 0.07 0.27 ++++ +++++ ++ * peak 11076 QG2 ILE 7 - HG12 ILE 18 Upper HB2 LEU 64 - QD2 LEU 68 4.00 8 0.03 0.14 + ++ ++ + * + peak 10992 QD1 LEU 38 - HG2 MET 42 Upper HB3 LEU 64 - HZ PHE 93 2.86 19 0.14 0.30 + *+++++++++++++++++ peak 7973 HG LEU 64 - HZ PHE 93 HA GLU 13 - HB2 LYS 16 HA GLU 13 - HB3 LYS 16 Upper HG LEU 64 - H LYS 65 3.43 8 0.09 0.34 *+ + ++ ++ + peak 1429 H LYS 65 - HD2 LYS 65 H LYS 65 - HD3 LYS 65 Upper HG LEU 64 - HA LYS 65 3.68 7 0.05 0.30 +* + ++ ++ peak 4800 HA LYS 65 - HD2 LYS 65 HA LYS 65 - HD3 LYS 65 Upper QD1 LEU 64 - HB2 LYS 65 3.53 12 0.39 0.76 + ++ + ++++ ++*+ peak 10806 QD1 LEU 64 - HB3 LYS 65 Upper QD2 LEU 64 - HG3 LYS 65 3.50 17 0.28 0.70 ++ +++++++++ + *++++ peak 10805 Upper H LYS 65 - HG2 LYS 65 3.67 13 0.37 0.76 ++ + ++ ++*+ ++++ peak 1426 Upper H LYS 65 - HG3 LYS 65 4.25 12 0.16 0.34 ++ + *+ +++ ++++ peak 1427 Upper H LYS 65 - HD2 LYS 65 4.33 10 0.06 0.21 ++ + +++ +*++ peak 4843 H LYS 65 - HD3 LYS 65 Upper H LYS 65 - QD2 LEU 68 4.23 10 0.04 0.13 ++ + +++ + ++* peak 9175 QD2 LEU 68 - H SER 72 HA ASN 10 - QD1 ILE 15 Upper HA LYS 65 - H MET 67 2.82 19 0.12 0.32 ++++++++*+++++++++ + peak 9726 QD1 ILE 56 - QE MET 67 Upper HA LYS 65 - HB3 LEU 68 3.76 6 0.03 0.15 + + *+ + + peak 10863 HA VAL 22 - HG3 GLN 25 Upper HA LYS 65 - H LEU 70 3.86 17 0.15 0.43 +*++++++++ +++++ ++ peak 11073 HA LEU 68 - H LEU 70 HG LEU 64 - QD2 LEU 68 Upper HB2 LYS 65 - H GLU 66 2.86 13 0.09 0.66 ++ + +++++ * ++++ peak 7624 HB3 LYS 65 - H GLU 66 Upper HB2 LYS 65 - HA GLU 66 2.79 16 0.14 0.20 ++++++ ++++ ++++*+ peak 7069 HA LYS 123 - HB2 LYS 123 Upper HG2 LYS 65 - H GLU 66 3.87 14 0.12 0.59 ++++++++ + +* ++ + peak 402 Upper HG3 LYS 65 - H GLU 66 4.80 13 0.06 0.18 ++ ++ *++++ ++ ++ peak 7626 Upper H GLU 66 - HB2 GLU 66 3.19 10 0.13 0.32 + + ++*+ + +++ peak 1434 Upper H GLU 66 - HG2 GLU 66 3.93 8 0.09 0.43 * ++ + ++ + + peak 4901 Upper H GLU 66 - HG2 GLU 66 3.94 6 0.02 0.17 * + + ++ + peak 1436 H GLU 66 - HG3 MET 67 Upper H GLU 66 - HG3 GLU 66 4.09 8 0.07 0.36 + +*++ +++ peak 4907 Upper H GLU 66 - HG3 GLU 66 3.87 12 0.06 0.15 ++*+++ + ++++ + peak 1437 H GLU 66 - HB2 MET 67 Upper H GLU 66 - H LEU 68 3.29 13 0.09 0.30 +* ++++++++ +++ peak 9143 QG2 THR 9 - H ASN 11 Upper HA GLU 66 - HB3 GLU 66 2.80 16 0.13 0.18 *+ ++ ++ ++++ ++++++ peak 8135 Upper HA GLU 66 - HG3 GLU 66 3.16 12 0.04 0.17 ++ ++ + ++* ++++ peak 4888 HA GLU 66 - HB2 GLU 69 Upper HA GLU 66 - HG3 GLU 66 3.67 6 0.07 0.35 + ++ + * + peak 4908 Upper HA GLU 66 - H LEU 68 3.12 16 0.22 0.53 + ++*+ +++++++ + +++ peak 11611 QD2 LEU 6 - HG LEU 64 Upper HA GLU 66 - HB2 GLU 69 3.40 9 0.04 0.13 ++ ++ + + +*+ peak 8133 HB2 GLN 100 - HA3 GLY 101 Upper HB2 GLU 66 - H LEU 68 3.60 12 0.08 0.35 +++ ++++ + *+ ++ peak 417 HB3 MET 67 - H LEU 68 Upper HB3 GLU 66 - HG2 GLU 66 2.87 6 0.03 0.14 + ++ + + * peak 4904 Upper HG3 GLU 66 - H MET 67 4.97 12 0.11 0.29 +* ++++++ + +++ peak 7635 Upper HA MET 67 - QE MET 67 3.62 19 0.17 0.28 *++++++++++++++++++ peak 4949 Upper HA MET 67 - QD2 LEU 70 4.62 6 0.02 0.13 *+ +++ + peak 10244 QE TYR 102 - QG2 VAL 104 Upper HB2 MET 67 - H LEU 68 3.75 14 0.08 0.19 +++ +++*+ + ++ + ++ peak 416 H LEU 68 - HB2 GLU 69 Upper QE MET 67 - H LEU 68 4.87 8 0.07 0.39 + +* ++ ++ + peak 7641 Upper H LEU 68 - H LEU 70 3.95 8 0.03 0.11 * + + + + +++ peak 10002 HE21 GLN 83 - HA THR 108 HE22 GLN 83 - HA THR 108 Upper HA LEU 68 - H LEU 70 4.17 19 0.12 0.24 ++++ ++++++++++++*++ peak 10096 HA LEU 68 - H LYS 73 HG LEU 90 - H LYS 94 Upper HA LEU 68 - HG12 ILE 71 4.10 14 0.09 0.21 ++++++ *+ ++ ++++ peak 8081 HA MET 42 - HB3 LEU 45 Upper HB2 LEU 68 - HB3 GLU 69 5.28 13 0.07 0.23 ++++*++ ++ ++++ peak 11127 HB2 GLU 111 - HB2 LEU 114 Upper HB3 LEU 68 - H GLU 69 3.91 15 0.10 0.26 + ++++ +++++ ++ + +* peak 424 Upper HG LEU 68 - H GLU 69 3.90 20 0.15 0.32 ++++++++*+++++++++++ peak 425 H GLU 69 - HB3 LEU 70 Upper H GLU 69 - HB3 GLU 69 3.26 19 0.33 0.37 +++++++++++++++++*+ peak 1455 Upper H GLU 69 - HG3 GLU 69 3.60 14 0.09 0.17 +++ + ++++++ ++ *+ peak 1457 Upper H GLU 69 - H ILE 71 2.97 20 0.71 0.81 +*++++++++++++++++++ peak 8045 HB3 LYS 40 - HA LYS 44 Upper HA GLU 69 - HG2 GLU 69 3.08 16 0.07 0.55 + ++++++ ++*+++ +++ peak 5016 Upper HA GLU 69 - HG3 GLU 69 3.38 13 0.23 0.39 +++ * ++++ + ++ ++ peak 5022 Upper HB2 GLU 69 - HG2 GLU 69 2.40 13 0.04 0.12 ++ +++ + +++ +++ * peak 5017 Upper HB3 GLU 69 - HG2 GLU 69 2.68 19 0.31 0.33 ++++++*++++ ++++++++ peak 5013 Upper HG2 GLU 69 - H LEU 70 4.05 17 0.13 0.54 ++++ ++++++*++++ ++ peak 7651 Upper H LEU 70 - HB2 LEU 70 3.34 12 0.12 0.23 +++ *+ + ++ ++++ peak 1460 Upper H LEU 70 - HB3 LEU 70 3.34 8 0.10 0.25 ++ ++ *+ + + peak 1461 Upper H LEU 70 - QD2 LEU 70 3.94 20 0.18 0.29 ++++++++++++*+++++++ peak 5062 Upper HA LEU 70 - QD1 LEU 70 3.36 20 0.11 0.23 +++++++*++++++++++++ peak 5056 Upper HA LEU 70 - QD2 LEU 70 3.03 20 0.30 0.38 +++*++++++++++++++++ peak 5063 Upper QD1 LEU 70 - H ILE 71 4.23 7 0.01 0.05 +*+ + + + + peak 7657 Upper HG12 ILE 71 - H LYS 73 4.12 7 0.05 0.23 + * + ++++ peak 1483 H LYS 73 - HD2 LYS 73 H LYS 73 - HD3 LYS 73 Upper HA LYS 73 - HD2 LYS 73 3.59 17 0.17 0.49 +++++ +++++ +++*+++ peak 5184 HA LYS 73 - HD3 LYS 73 Upper H LEU 74 - H TYR 76 3.71 7 0.02 0.11 + + + +* + + peak 10522 QB ALA 113 - QG2 VAL 117 Upper HA LEU 74 - H TYR 76 4.17 11 0.04 0.14 + + + + + *+ + +++ peak 4590 QE TYR 27 - HG2 MET 121 Upper HG3 LYS 77 - HZ PHE 79 2.83 10 0.02 0.14 + + + ++*+ + ++ peak 8107 HG3 LYS 77 - QD TYR 102 HA GLN 62 - HB2 LYS 65 Upper QG2 VAL 78 - QD PHE 79 4.39 19 0.06 0.12 +++++++++++* +++++++ peak 4648 Upper HB3 PHE 79 - H PHE 120 3.91 18 0.07 0.21 +++*+++ ++++++++ +++ peak 759 HG2 GLU 119 - H PHE 120 H PHE 120 - HB3 MET 121 Upper QE PHE 79 - HA ALA 124 4.03 7 0.01 0.05 + + + + + * + peak 9450 QD2 LEU 45 - QE TYR 76 Upper H LEU 80 - HA VAL 104 2.80 6 0.02 0.17 + + + + * + peak 8065 HA LYS 40 - HB2 LYS 43 HA LYS 40 - HB3 LYS 43 Upper HB2 LEU 80 - H ARG 105 3.77 8 0.06 0.25 ++ ++++*+ peak 1697 H ARG 105 - HG3 ARG 105 Upper HB3 LEU 80 - H LEU 81 4.05 11 0.08 0.31 + ++++ +++++* peak 506 Upper HG LEU 80 - HB2 LEU 82 4.81 9 0.12 0.38 ++ ++ + ++ *+ peak 9964 HB2 LEU 82 - HB3 GLN 83 Upper QD1 LEU 80 - HB VAL 104 3.70 13 0.07 0.36 +++ +*+ + + + ++++ peak 10315 QD2 LEU 80 - HB VAL 104 QD1 LEU 82 - HB VAL 104 HB3 GLN 83 - HB VAL 107 Upper QD1 LEU 80 - QG2 VAL 104 2.82 7 0.04 0.42 * + ++ +++ peak 4705 QD PHE 120 - HD3 LYS 123 Upper QD1 LEU 80 - QG2 VAL 104 2.86 6 0.04 0.27 + + + *+ + peak 9543 HD3 ARG 30 - QD1 ILE 56 Upper H LEU 81 - QE PHE 120 4.17 7 0.02 0.11 ++ + +* + + peak 8322 HA ALA 124 - HB3 LEU 127 Upper HA LEU 81 - HZ PHE 120 3.46 18 0.11 0.23 ++++++++ ++* +++++++ peak 2180 H ASP 110 - H GLU 112 Upper HB2 LEU 81 - QG2 VAL 117 3.36 16 0.09 0.21 ++ +*+ ++++++ +++++ peak 11618 HB2 LYS 115 - QG2 VAL 117 HB3 LYS 115 - QG2 VAL 117 HG13 ILE 7 - QG2 VAL 117 Upper QD1 LEU 81 - HA ILE 116 3.54 11 0.05 0.19 +++++ +* +++ + peak 9300 QG1 VAL 107 - HA ILE 116 QG1 VAL 32 - HG2 GLU 41 Upper QD2 LEU 81 - H LEU 82 4.64 19 0.12 0.22 +++++++++++++ *+++++ peak 516 Upper H LEU 82 - HB3 LEU 82 3.58 20 0.11 0.21 *+++++++++++++++++++ peak 1544 Upper H LEU 82 - QD2 LEU 82 3.83 20 0.16 0.27 ++*+++++++++++++++++ peak 1546 Upper HB2 LEU 82 - HG LEU 82 2.40 18 0.13 0.22 +++++ +++++++++*+ ++ peak 5574 Upper HB2 LEU 82 - QD2 LEU 82 3.13 19 0.04 0.06 +++++++++++++++ +*++ peak 5581 Upper HB2 LEU 82 - H GLN 83 3.85 17 0.08 0.20 +++*++++++++++++ + peak 519 Upper HG LEU 82 - H GLN 83 4.59 20 0.26 0.35 +++++++++++++++*++++ peak 7725 Upper QD1 LEU 82 - H GLN 83 3.60 12 0.06 0.20 ++++ * ++ + ++++ peak 523 H GLN 83 - QG1 VAL 107 Upper H GLN 83 - HG3 GLN 83 4.51 20 0.32 0.36 +++++++++*++++++++++ peak 1553 Upper HA GLN 83 - QG2 VAL 107 3.72 11 0.05 0.23 ++++ +++* ++ + peak 10115 QG2 ILE 97 - HB VAL 104 Upper HB3 GLN 83 - H VAL 107 4.03 12 0.04 0.10 + + + ++ +++ * +++ peak 681 HG3 LYS 106 - H VAL 107 H VAL 107 - QB ALA 113 Upper HE21 GLN 83 - HA ASP 84 4.56 15 0.04 0.10 ++++++++*+++++ + peak 10027 Upper H GLN 85 - QD2 LEU 90 4.39 7 0.04 0.17 + +* ++ ++ peak 9095 HB3 ASN 8 - HA LEU 82 Upper HB2 GLN 85 - H ASP 86 3.67 15 0.13 0.28 + + + *+++++++++++ peak 7737 Upper HB3 GLN 85 - H ASP 86 3.54 8 0.07 0.29 + +++ ++ *+ peak 7738 H ASP 86 - HB2 GLU 89 Upper HG2 GLN 85 - H ASP 86 4.37 16 0.14 0.26 *+++++++++++ ++ ++ peak 541 HG3 GLN 85 - H ASP 86 Upper H ASP 86 - HB2 ASP 86 3.35 11 0.08 0.17 ++ *++ + + ++ ++ peak 1570 Upper HB3 ASP 86 - H GLU 87 4.19 7 0.01 0.08 ++ ++ + +* peak 7743 Upper H GLU 87 - HB2 GLU 87 3.46 18 0.10 0.22 ++++++++*++ ++++++ + peak 1574 Upper H GLU 87 - HB3 GLU 87 3.20 10 0.02 0.07 + +++ ++ + ++* peak 1575 Upper H GLU 87 - H GLU 89 3.50 13 0.08 0.29 +++++ + +++ + ++* peak 2093 HA GLN 62 - H GLU 66 Upper HA GLU 87 - HG2 GLU 87 3.05 17 0.20 0.29 +++++++++++ *+ +++ + peak 5722 HA GLU 87 - HG3 GLU 87 Upper HB3 GLU 87 - H ASN 88 3.65 18 0.16 0.41 ++++++++ ++*++ +++++ peak 551 H ASN 88 - HB2 GLU 89 Upper HG2 GLU 87 - H GLU 89 3.89 12 0.07 0.22 + ++++ ++ + ++ +* peak 7872 HG3 GLU 87 - H GLU 89 HG2 GLU 111 - H GLU 112 Upper HG2 GLU 87 - QD1 LEU 90 4.59 18 0.07 0.14 ++++++++ +++*++++ ++ peak 11569 HG3 GLU 87 - QD1 LEU 90 QD1 LEU 90 - HG3 GLU 91 Upper HA GLU 89 - H LEU 90 3.32 20 0.15 0.24 ++++++++++++++*+++++ peak 7752 Upper HA GLU 89 - H GLU 91 4.19 15 0.06 0.17 + ++*++++ + +++ ++ + peak 10490 HB3 GLU 112 - QG2 ILE 116 QG2 ILE 116 - HG2 GLU 119 Upper HG2 GLU 89 - H LEU 90 4.32 9 0.04 0.17 + + + * ++ + ++ peak 7755 H LEU 90 - HG3 GLU 92 Upper HG3 GLU 89 - H LEU 90 4.19 6 0.02 0.16 +* + + ++ peak 7756 Upper H LEU 90 - HG LEU 90 4.15 16 0.16 0.29 +++++++++ ++ ++++ * peak 1594 Upper H LEU 90 - QD2 LEU 90 4.11 17 0.14 0.25 ++++++*++ ++ ++++ ++ peak 1596 Upper HA LEU 90 - QD2 LEU 90 3.27 18 0.40 0.85 +++++++++*++ ++++ ++ peak 5781 Upper HB2 LEU 90 - QD1 LEU 90 3.08 18 0.06 0.09 ++++++++++++ ++++ +* peak 5805 Upper HB3 LEU 90 - H GLU 91 3.80 12 0.05 0.19 + ++ ++ + + ++++ * peak 569 Upper QD1 LEU 90 - HB2 PHE 93 3.60 8 0.04 0.18 + + ++ + *+ + peak 11532 QD2 LEU 90 - HB2 PHE 93 HB2 PHE 93 - QG2 VAL 104 QD1 LEU 38 - QE MET 42 QE MET 42 - HG13 ILE 56 Upper QD1 LEU 90 - QD PHE 93 3.18 16 0.09 0.25 ++++ +++++++++*++ peak 2040 QD2 LEU 90 - QD PHE 93 QD PHE 93 - QG2 VAL 104 HA GLU 37 - H LYS 40 Upper QD2 LEU 90 - H GLU 91 4.32 10 0.04 0.22 + ++++ + + +*+ peak 572 Upper QD2 LEU 90 - H LYS 106 4.61 11 0.06 0.19 + + ++++ * + ++ + peak 10279 QG2 VAL 104 - H LYS 106 H LYS 106 - QG2 VAL 107 Upper H GLU 91 - HB3 GLU 91 3.20 15 0.13 0.29 ++++ ++ +*+++++++ peak 1600 H GLU 91 - HB2 LYS 94 Upper H GLU 91 - HB3 GLU 91 3.41 15 0.07 0.16 ++++ +* +++++++++ peak 5829 Upper H GLU 91 - HG2 GLU 91 3.90 9 0.03 0.11 ++ ++ +++* + peak 1601 Upper HA GLU 91 - HB2 GLU 91 2.89 14 0.05 0.11 ++++ +* ++++++++ peak 5819 Upper HA GLU 91 - H GLU 92 3.41 20 0.14 0.16 ++++++++++++*+++++++ peak 574 Upper HB2 GLU 91 - HG3 GLU 91 2.87 11 0.06 0.14 + +++ + + + ++ +* peak 5828 Upper HB3 GLU 91 - HG3 GLU 91 2.75 9 0.10 0.26 ++ + + *+ + + + peak 5834 Upper HB3 GLU 91 - HA GLU 92 2.81 18 0.06 0.14 *++++ +++++++++++++ peak 6911 HA GLU 119 - HG2 GLU 119 Upper HA GLU 92 - H ARG 95 3.60 18 0.12 0.23 ++++++++++ +++ ++*++ peak 11349 HB2 ASP 34 - QD1 LEU 63 Upper HA GLU 92 - H ARG 95 3.75 6 0.03 0.23 + + + * + + peak 10232 HG2 GLU 98 - QG1 VAL 104 Upper HB2 GLU 92 - H PHE 93 2.93 10 0.04 0.15 + ++*++++ + + peak 581 Upper HB3 GLU 92 - HG2 GLU 92 2.41 18 0.12 0.26 ++ +++ +++++++*+++++ peak 5868 Upper HB3 GLU 92 - HG3 GLU 92 2.76 9 0.10 0.25 + ++ ++ + *++ peak 5864 Upper HB3 GLU 92 - H PHE 93 3.09 7 0.07 0.61 + + * + + ++ peak 582 Upper HG2 GLU 92 - H PHE 93 4.32 18 0.11 0.35 ++ +++ ++++++++++*++ peak 583 Upper HG3 GLU 92 - H PHE 93 4.47 13 0.07 0.17 +* ++ ++++ ++ +++ peak 584 Upper HA PHE 93 - HG3 LYS 96 4.29 6 0.03 0.16 + + * + + + peak 10509 QG1 VAL 117 - HG3 MET 121 Upper HA PHE 93 - HD2 LYS 96 3.36 6 0.05 0.35 + * ++ + + peak 11397 HA PHE 93 - HD3 LYS 96 QD1 LEU 82 - QD1 ILE 97 Upper H LYS 94 - HB3 LYS 94 3.27 9 0.09 0.32 + * ++ +++ ++ peak 1620 Upper H LYS 94 - HG2 LYS 94 4.15 8 0.10 0.50 ++ * + + ++ + peak 1621 Upper HA LYS 94 - QG2 ILE 97 4.36 17 0.10 0.28 ++++ +++++*++ +++++ peak 10545 QG2 ILE 116 - H GLU 119 Upper HA LYS 94 - HG12 ILE 97 3.66 13 0.04 0.13 ++ + + +++ *++ +++ peak 11195 QD1 ILE 7 - HA VAL 117 Upper HG3 LYS 94 - H ARG 95 4.67 6 0.02 0.08 + +++* + peak 598 Upper H ARG 95 - HB3 ARG 95 3.09 20 0.35 0.42 +++++++*++++++++++++ peak 1630 H ARG 95 - HB3 LYS 96 Upper HA ARG 95 - HG2 ARG 95 3.10 20 0.35 0.68 ++++++*+++++++++++++ peak 6019 Upper HA ARG 95 - HG3 ARG 95 3.37 9 0.15 0.43 + ++* +++ + + peak 6020 Upper HB2 ARG 95 - HG2 ARG 95 2.40 15 0.08 0.22 +++++ + + * +++ ++++ peak 6027 Upper HB2 ARG 95 - HG3 ARG 95 2.93 19 0.07 0.08 +++++++ +++++++++*++ peak 6049 Upper HB3 ARG 95 - HG2 ARG 95 2.47 20 0.54 0.54 ++++++*+++++++++++++ peak 6035 Upper HG2 ARG 95 - H LYS 96 3.52 16 0.16 0.28 ++ +++ *++ +++++++ + peak 607 Upper HG3 ARG 95 - HA LYS 96 3.16 6 0.06 0.35 ++ ++*+ peak 6078 HA LYS 96 - HD2 LYS 96 HA LYS 96 - HD3 LYS 96 Upper H LYS 96 - HG2 LYS 96 4.24 16 0.13 0.41 ++ +++ ++++++* ++ ++ peak 6101 Upper H LYS 96 - HG3 LYS 96 4.03 13 0.09 0.38 ++++*+++ +++ + + peak 6111 Upper H LYS 96 - H ILE 97 2.92 16 0.07 0.18 ++ +++ +++++++ +*+ + peak 1939 Upper HA LYS 96 - HB3 LYS 96 2.96 9 0.02 0.04 +++++ + *+ + peak 6092 Upper HA LYS 96 - HG2 LYS 96 3.46 11 0.05 0.23 ++++++ + ++*+ peak 6075 Upper HB3 LYS 96 - HG3 LYS 96 2.97 6 0.01 0.03 ++* ++ + peak 6096 Upper HG2 LYS 96 - H ILE 97 4.46 17 0.15 0.23 ++++++++ +*+ ++++++ peak 7798 Upper HG3 LYS 96 - HD2 LYS 96 2.43 7 0.02 0.05 + ++ ++ * + peak 6136 HG3 LYS 96 - HD3 LYS 96 Upper HG3 LYS 96 - H ILE 97 4.41 18 0.15 0.29 ++++++++++* +++++ ++ peak 7799 Upper HD2 LYS 96 - H ILE 97 4.26 12 0.12 0.36 +++ *++ ++++++ peak 7801 HD3 LYS 96 - H ILE 97 Upper HB ILE 97 - QG1 VAL 104 4.06 8 0.05 0.35 + ++ ++ * + + peak 11507 QG1 VAL 104 - HB3 ARG 105 Upper QD1 ILE 97 - HB2 TYR 102 4.41 6 0.02 0.11 + + +* + + peak 9075 HG12 ILE 5 - QD1 ILE 7 Upper HB2 GLU 98 - HG2 GLU 98 2.92 7 0.02 0.09 + *+ ++ + + peak 6223 Upper HB3 GLU 98 - H SER 99 3.26 8 0.05 0.19 * + + ++ + + + peak 7812 Upper HG2 GLU 98 - H SER 99 4.78 12 0.05 0.15 + ++++ + + * + + ++ peak 632 Upper HA GLU 103 - QG1 VAL 104 5.11 18 0.10 0.17 ++++*+++++++ ++++ ++ peak 10242 Upper HB3 GLU 103 - H VAL 104 3.58 14 0.09 0.29 ++ + +++++ +* ++ ++ peak 660 Upper H VAL 104 - QG1 VAL 104 3.23 19 0.19 0.28 ++++++++++++ +++*+++ peak 1690 Upper HB VAL 104 - H ARG 105 4.34 11 0.04 0.11 ++ +* + + ++ + ++ peak 665 Upper QG2 VAL 104 - H ARG 105 3.38 12 0.03 0.13 *++ +++ ++ + + ++ peak 667 Upper H ARG 105 - HZ PHE 120 3.75 6 0.02 0.07 ++ +*+ + peak 4646 QD PHE 79 - QB ALA 124 Upper HB3 ARG 105 - H LYS 106 3.78 14 0.06 0.17 ++++++++ +++ + +* peak 671 HG2 ARG 105 - H LYS 106 Upper HA LYS 106 - QG2 VAL 107 5.09 20 0.29 0.33 ++++++++++++*+++++++ peak 10306 Upper HB2 LYS 106 - HB VAL 107 4.56 20 0.34 0.51 +++++++++*++++++++++ peak 10316 HB3 LYS 106 - HB VAL 107 Upper HG3 LYS 106 - HE2 LYS 106 3.06 8 0.08 0.30 +* + +++ ++ peak 6530 HG3 LYS 106 - HE3 LYS 106 Upper H VAL 107 - QG2 VAL 107 3.64 20 0.32 0.43 ++++++*+++++++++++++ peak 6545 Upper HA VAL 107 - H ASP 109 3.67 9 0.04 0.13 + ++ * ++ + ++ peak 10115 QG2 ILE 97 - HB VAL 104 Upper HA VAL 107 - QD1 ILE 116 3.41 14 0.15 0.27 ++++ +++++++ *+ + peak 10352 HG3 GLN 83 - H ASP 109 HB VAL 107 - H ASP 109 Upper QG1 VAL 107 - QG2 THR 108 4.59 16 0.06 0.21 + +*+ ++++++ ++ ++++ peak 10323 Upper HA THR 108 - H ASP 109 3.40 20 0.08 0.12 ++++++++++++*+++++++ peak 692 Upper HB THR 108 - H ASP 109 3.48 20 0.28 0.36 ++++++++++*+++++++++ peak 693 Upper QG2 THR 108 - H ASP 109 3.83 16 0.21 0.37 * + ++ + +++++++++++ peak 694 Upper H ASP 109 - HB2 ASP 109 3.32 8 0.11 0.30 ++ ++* + + + peak 1721 Upper HB2 ASP 109 - H ASP 110 3.53 8 0.19 0.56 + + + * ++ + + peak 697 Upper HB2 ASP 109 - HB2 GLU 111 2.92 6 0.03 0.19 + + * ++ + peak 8106 HB2 ASP 109 - HB2 GLU 112 HB2 ASP 109 - HB3 GLU 112 HA GLN 62 - HB2 LYS 65 HA GLN 62 - HB3 LYS 65 Upper HB2 ASP 109 - H GLU 112 3.92 7 0.02 0.17 + * + + + + + peak 9756 QD1 LEU 6 - H LEU 68 Upper HB3 ASP 109 - H ASP 110 3.42 12 0.07 0.25 ++ + + +++ +++ * + peak 698 Upper H ASP 110 - HB2 ASP 110 3.58 15 0.02 0.04 ++++*++ + +++ ++ ++ peak 1725 Upper H ASP 110 - HB2 GLU 111 4.34 6 0.03 0.16 *+ +++ + peak 10365 H ASP 110 - HB2 GLU 112 H ASP 110 - HB3 GLU 112 Upper H ASP 110 - QB ALA 113 3.29 8 0.06 0.29 ++* + + ++ + peak 8208 HA PHE 93 - HB2 LYS 96 Upper H GLU 111 - HB3 GLU 111 3.43 15 0.08 0.17 ++ ++ + ++++*+++++ peak 6603 Upper HA GLU 111 - QB ALA 113 3.50 17 0.08 0.21 +++++++++*+ +++++ + peak 10409 HA GLU 111 - HB3 LEU 114 HE21 GLN 83 - QB ALA 113 HE22 GLN 83 - QB ALA 113 Upper HA GLU 111 - QB ALA 113 3.42 9 0.02 0.08 + + + + +* + ++ peak 4683 HA GLU 111 - HB3 LEU 114 HB2 LYS 61 - HZ PHE 93 HG2 LYS 65 - HZ PHE 93 Upper HA GLU 111 - HB2 LEU 114 3.10 15 0.08 0.22 +++ +++ + ++*+++++ peak 9721 HB3 LEU 63 - QE MET 67 Upper HA GLU 111 - HB3 LEU 114 3.30 7 0.02 0.08 *+ ++ + ++ peak 4732 QD1 LEU 81 - QE PHE 120 Upper HB2 GLU 111 - H GLU 112 3.59 6 0.05 0.29 + +++ *+ peak 7870 Upper HB3 GLU 111 - H GLU 112 3.43 12 0.05 0.19 + + ++ +* ++++ ++ peak 706 Upper H GLU 112 - HG2 GLU 112 3.45 11 0.16 0.39 + + ++ * + ++ ++ + peak 6645 H GLU 112 - HG3 GLU 112 Upper H GLU 112 - QB ALA 113 4.17 12 0.05 0.20 +++ + + +++++ *+ peak 10398 Upper HA GLU 112 - H ILE 116 3.56 17 0.09 0.22 + +* +++++++ +++++++ peak 9317 H ASP 34 - HB2 GLU 37 Upper HG2 GLU 112 - H ALA 113 3.88 13 0.10 0.42 *++ ++ + +++ ++ ++ peak 7878 HG3 GLU 112 - H ALA 113 Upper HG2 GLU 112 - HG12 ILE 116 4.57 6 0.04 0.23 + + + * + + peak 9834 HG3 GLU 112 - HG12 ILE 116 QD1 LEU 4 - H TYR 76 QD1 ILE 71 - H TYR 76 Upper H ALA 113 - HA LEU 114 3.80 7 0.03 0.09 ++ + *+++ peak 2206 HA LEU 114 - H VAL 117 Upper H ALA 113 - HB2 LEU 114 4.17 7 0.02 0.12 ++ + + + * + peak 10430 HB2 LEU 114 - H VAL 117 H VAL 117 - HG2 ARG 118 Upper H ALA 113 - QD2 LEU 114 3.60 17 0.09 0.16 +++++ +++*+++ +++ ++ peak 741 H ALA 113 - QD1 ILE 116 QD1 ILE 116 - H VAL 117 Upper HA LEU 114 - H ARG 118 3.29 13 0.06 0.25 ++ +++ ++ +*+ +++ peak 11607 QD1 LEU 81 - HB VAL 107 Upper QD2 LEU 114 - H LYS 115 4.54 15 0.09 0.23 ++++++ *++++++++ peak 7886 Upper HA LYS 115 - HG2 LYS 115 3.51 12 0.07 0.18 ++ *+ ++ ++++++ peak 6703 Upper HA LYS 115 - HD2 LYS 115 3.59 7 0.06 0.24 * ++ + + ++ peak 6706 HA LYS 115 - HD3 LYS 115 Upper HA LYS 115 - HB2 ARG 118 3.67 19 0.20 0.37 ++++++++++++++++* ++ peak 11188 HG2 GLN 83 - HB THR 108 Upper HG2 LYS 115 - H ILE 116 3.30 16 0.13 0.29 ++* +++++ +++++ + ++ peak 729 Upper H ILE 116 - HG12 ILE 116 3.30 10 0.05 0.12 ++* +++ ++ + + peak 1763 Upper HA ILE 116 - H ARG 118 3.50 14 0.10 0.23 ++++++++ *+++ ++ peak 10055 HB3 GLU 87 - QD2 LEU 90 HB3 GLU 98 - QG2 VAL 104 Upper HB ILE 116 - HG12 ILE 116 2.51 8 0.02 0.06 ++ +++ *+ + peak 6812 Upper H VAL 117 - HB VAL 117 2.89 12 0.03 0.10 +++ + + * + + + +++ peak 1768 Upper H VAL 117 - H GLU 119 3.94 8 0.02 0.09 ++ + + * +++ peak 11201 QD1 ILE 116 - HB2 GLU 119 QD1 ILE 116 - HB3 GLU 119 Upper HA VAL 117 - HB3 PHE 120 4.12 7 0.02 0.07 + ++ +*++ peak 10134 QD1 LEU 64 - HB ILE 97 QD2 LEU 82 - HB ILE 97 Upper QG1 VAL 117 - H ARG 118 3.50 20 0.29 0.41 ++++++++*+++++++++++ peak 746 Upper QG2 VAL 117 - HA ARG 118 4.48 20 0.61 0.67 +++++++++++++*++++++ peak 10542 Upper H ARG 118 - HG3 ARG 118 3.80 6 0.04 0.19 + + ++ + * peak 1776 Upper HA ARG 118 - HG2 ARG 118 3.79 6 0.03 0.11 + + ++ * + peak 6855 Upper HA ARG 118 - HB3 MET 121 4.01 7 0.03 0.08 + + + + *++ peak 9563 HG13 ILE 5 - HB3 PHE 79 HG13 ILE 5 - HB VAL 117 Upper HB2 ARG 118 - H GLU 119 3.97 7 0.04 0.16 + + +* + ++ peak 749 Upper HB3 ARG 118 - H GLU 119 3.55 7 0.05 0.17 + + ++ + +* peak 10546 Upper HG2 ARG 118 - H GLU 119 4.41 13 0.05 0.13 +++ + ++++ ++ + *+ peak 751 Upper HA GLU 119 - HG3 GLU 119 3.41 6 0.08 0.32 + ++++ * peak 6932 Upper H MET 121 - H LYS 123 4.18 8 0.03 0.12 ++ ++ *++ + peak 9612 QG2 ILE 15 - H ASN 59 QG2 ILE 57 - H ASN 59 Upper HA MET 121 - QE MET 121 3.52 20 0.24 0.57 ++++++++++++++++*+++ peak 7021 Upper HB2 MET 121 - H GLN 122 3.25 14 0.09 0.16 ++ + + + +*+++++++ peak 771 Upper H GLN 122 - HG3 GLN 122 3.98 6 0.03 0.35 + ++ ++ * peak 7059 Upper HA GLN 122 - HG2 GLN 122 3.70 6 0.02 0.11 + ++ ++ * peak 7031 Upper H LYS 123 - HB3 LYS 123 3.53 16 0.04 0.06 ++++++ +*++ ++++++ peak 1811 Upper H LYS 123 - HD2 LYS 123 4.45 17 0.13 0.19 ++++++++*+++ + ++++ peak 1814 Upper H LYS 123 - HD3 LYS 123 4.25 15 0.06 0.24 + + ++++++ ++++*+ + peak 1815 Upper HA LYS 123 - HG3 LYS 123 3.34 16 0.08 0.18 ++++++*+++ + + ++++ peak 7072 Upper HA LYS 123 - HD2 LYS 123 3.56 20 0.56 0.75 +++++++++++++++*++++ peak 7073 Upper HB2 LYS 123 - HD2 LYS 123 2.40 15 0.37 0.52 +*++++ ++++ + ++++ peak 7083 Upper HB2 LYS 123 - HD3 LYS 123 2.88 18 0.13 0.29 ++++++*+++++ ++++++ peak 7084 Upper HB2 LYS 123 - HE2 LYS 123 4.03 15 0.10 0.20 +*++++ ++++ + ++++ peak 7086 HB2 LYS 123 - HE3 LYS 123 Upper HB3 LYS 123 - HD3 LYS 123 3.07 18 0.21 0.69 *++++++ ++++ +++++++ peak 7130 Upper HG2 LYS 123 - HD3 LYS 123 2.91 20 0.05 0.06 ++++++++++++*+++++++ peak 7104 Upper HG3 LYS 123 - HD2 LYS 123 2.75 20 0.21 0.22 ++++++++++++*+++++++ peak 7122 Upper HG3 LYS 123 - HE2 LYS 123 2.69 15 0.04 0.26 + +++ +++ +*++++++ peak 7152 HG3 LYS 123 - HE3 LYS 123 Upper HB2 LEU 127 - QD2 LEU 127 3.15 20 0.03 0.04 ++++++++++++++++++*+ peak 7193 Upper HG LEU 127 - H GLU 128 3.74 7 0.02 0.07 + + +++ *+ peak 808 Upper QD2 LEU 127 - H GLU 128 4.25 17 0.03 0.06 ++++++* ++ +++++ +++ peak 809 Upper H GLU 128 - HB3 GLU 128 3.23 19 0.23 0.35 ++++++++++++++*+ +++ peak 1838 VdW O LEU 4 - HA VAL 78 2.30 10 0.18 0.28 + ++ + ++ + * + + VdW O ASP 12 - HG2 LYS 16 2.30 18 0.29 0.48 ++ ++*+ ++++++++++++ VdW HA LEU 14 - CD1 LEU 14 2.60 11 0.20 0.33 + ++ + + +*+++ + VdW O LEU 14 - HB ILE 18 2.30 6 0.15 0.39 + + + + *+ VdW H LYS 16 - CG LYS 16 2.55 18 0.32 0.40 ++ ++++++++* +++++++ VdW H LYS 16 - HG2 LYS 16 1.95 19 0.25 0.31 ++ ++++++++*++++++++ VdW O LYS 16 - HG2 LYS 20 2.30 7 0.12 0.47 + * + + +++ VdW O LYS 20 - N GLU 23 2.75 6 0.15 0.44 ++ ++ * + VdW CG1 VAL 29 - C VAL 29 2.90 14 0.20 0.32 ++++*+++ + + ++++ VdW HG LEU 38 - C LEU 38 2.50 8 0.20 0.33 ++ +++ ++ * VdW CD1 LEU 38 - O LEU 63 2.90 10 0.16 0.39 + + ++ +++ + +* VdW CG LYS 39 - C LYS 39 2.90 9 0.13 0.23 + + ++ *++ + + VdW HA ILE 56 - CD1 ILE 56 2.60 12 0.23 0.41 +++++ + ++ + +* + VdW CG2 ILE 56 - C ILE 56 2.90 6 0.15 0.25 + ++* + + VdW CG2 ILE 57 - CD1 ILE 57 3.00 8 0.11 0.27 + ++ +* + + + VdW O LYS 61 - HG3 LYS 65 2.30 7 0.14 0.47 + ++ + +* + VdW O LEU 63 - N GLU 66 2.75 10 0.17 0.29 +++ ++ * + + ++ VdW HA LEU 64 - SD MET 67 2.80 9 0.20 0.46 ++ + ++ + * ++ VdW CD1 LEU 64 - N LYS 65 3.05 6 0.10 0.32 + + ++ +* VdW CD2 LEU 64 - C LEU 64 3.10 10 0.28 0.59 ++ + ++ + *+ + + VdW CD2 LEU 64 - N LYS 65 3.05 11 0.26 0.49 + + + +*++ ++++ VdW CD2 LEU 64 - H LYS 65 2.55 8 0.14 0.43 + + + ++ *+ + VdW HD22 LEU 64 - N LYS 65 2.45 6 0.10 0.36 + + ++ + * VdW O LEU 64 - HG LEU 68 2.30 14 0.23 0.48 ++++ *++++ ++ +++ VdW CG1 VAL 78 - C VAL 78 2.90 9 0.19 0.28 + + +++ + * ++ VdW HA GLN 83 - O VAL 107 2.30 14 0.25 0.48 ++++ +* + ++++ +++ VdW O GLU 91 - HG3 ARG 95 2.30 6 0.12 0.34 + + + ++ * VdW H ARG 95 - CG ARG 95 2.55 10 0.18 0.31 +++ ++ * +++ + VdW H ARG 95 - HG3 ARG 95 1.95 11 0.17 0.35 ++ *+ + +++ ++ + VdW CG1 VAL 104 - C VAL 104 2.90 20 0.29 0.32 +++++++++++++++++*++ VdW O GLU 112 - HG12 ILE 116 2.30 7 0.14 0.37 + + + ++ + * VdW H LYS 115 - CG LYS 115 2.55 12 0.18 0.31 +++ ++ ++ ++ + +* VdW O LYS 115 - HG2 ARG 118 2.30 6 0.10 0.39 + + +* + + VdW H VAL 117 - CG2 VAL 117 2.55 16 0.23 0.30 +++ + ++*++ ++ +++++ VdW H MET 121 - HG2 MET 121 1.95 7 0.11 0.29 + + + ++ +* Angle PSI ASN 8 115.90 155.90 17 5.98 9.06 +++++ ++++++++++ +* Angle PHI THR 9 -122.60 -78.40 20 7.31 9.76 +++++++++++++++++++* Ori 1 H ASN 10 - N ASN 10 2.34 20 1.72 2.48 +++*++++++++++++++++ Ori 2 H ASN 11 - N ASN 11 -10.09 6 0.13 0.67 + +*++ + Ori 2 H GLU 21 - N GLU 21 -8.42 8 0.20 1.04 +++* ++ + + Ori 2 H ARG 30 - N ARG 30 4.56 6 0.11 0.64 + + *++ + Ori 1 H ASP 34 - N ASP 34 12.82 10 0.37 1.37 * +++ ++ + + ++ Ori 2 H LYS 53 - N LYS 53 7.35 9 0.35 1.21 + ++ + *+ +++ Ori 2 H ASP 60 - N ASP 60 0.19 8 0.17 0.71 ++ + *+ + + + Ori 1 H LEU 63 - N LEU 63 0.62 10 0.30 0.83 *++ ++ ++ ++ + Ori 2 H GLN 85 - N GLN 85 -0.63 18 0.72 1.26 +++++++++++ ++++*+ + Ori 2 H ASP 86 - N ASP 86 4.04 14 0.45 1.14 ++++++++ + + * + ++ Ori 1 H ASP 86 - N ASP 86 3.22 6 0.16 0.90 + *++ + + Ori 2 H GLU 92 - N GLU 92 -8.06 13 0.26 0.51 + + + ++*+++ +++ + Ori 1 H GLU 92 - N GLU 92 5.79 12 0.24 0.63 + + +++ + +++ *+ + Ori 2 H ALA 124 - N ALA 124 -16.18 18 0.46 0.71 +*++++++++++ + +++++ 469 violated distance restraints. 35 violated van der Waals restraints. 2 violated angle restraints. 14 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.970 +/- 0.001 (0.967..0.972, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.421 +/- 0.428 % (20.586..22.508) Q normalized by tensor : 19.710 +/- 0.433 % (18.826..20.707) Alignment tensor magnitude : 6.340 +/- 0.076 Hz (6.235..6.493, best 6.351; input 6.351) Alignment tensor rhombicity : 0.568 +/- 0.022 (0.530..0.627, best 0.563; input 0.563) Orientation 2: Correlation coefficient : 0.966 +/- 0.003 (0.960..0.970, best in conformer 7) Q = rms(Dcalc-Dobs)/rms(Dobs): 24.262 +/- 0.903 % (22.810..26.148) Q normalized by tensor : 19.982 +/- 0.816 % (18.425..21.773) Alignment tensor magnitude : -6.888 +/- 0.103 Hz (-6.737..-7.117, best -6.951; input -6.951) Alignment tensor rhombicity : 0.309 +/- 0.030 (0.253..0.355, best 0.355; input 0.355) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.56 +/- 0.09 A (0.43..0.75 A; 20 structures) Average heavy atom RMSD to mean : 1.17 +/- 0.12 A (1.04..1.50 A; 20 structures)