Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 51.37 499 0.0463 0.80 63 58.4 0.57 3 1.3968 12.54 18 0.2150 1.07 2 50.96 472 0.0469 1.05 66 55.0 0.55 3 1.2647 11.15 20 0.2249 1.12 3 50.35 479 0.0463 1.04 68 57.7 0.54 2 1.4129 12.42 17 0.1925 1.06 4 51.49 472 0.0446 1.07 86 61.2 0.54 3 1.3860 11.54 15 0.2062 1.12 5 50.94 488 0.0461 0.83 78 58.0 0.49 2 1.3210 11.65 17 0.2172 1.42 6 51.89 476 0.0458 0.80 72 57.7 0.71 5 1.6658 13.88 15 0.1948 1.42 7 52.10 470 0.0447 0.82 70 64.2 0.56 2 1.3408 12.12 17 0.2121 1.36 8 51.52 473 0.0478 1.02 62 54.0 0.57 3 1.2750 12.08 23 0.2317 1.60 9 52.04 497 0.0462 1.05 80 60.1 0.56 2 1.3959 11.99 17 0.2025 1.35 10 52.54 467 0.0455 0.97 74 63.0 0.58 2 1.1803 10.49 18 0.1998 1.07 11 52.28 481 0.0469 0.83 80 56.3 0.69 5 1.7810 13.88 14 0.2636 2.28 12 53.16 499 0.0460 1.07 79 61.3 0.55 2 1.2908 10.88 12 0.1960 1.24 13 53.30 497 0.0471 0.83 81 57.5 0.71 5 1.6150 12.73 20 0.2046 1.02 14 52.81 454 0.0452 0.94 90 64.2 0.57 3 1.2764 11.31 14 0.1692 1.01 15 52.99 464 0.0463 1.03 77 62.1 0.57 2 1.3708 12.71 19 0.2122 1.34 16 54.95 489 0.0455 1.06 83 68.0 0.58 4 1.3652 11.24 19 0.2225 1.42 17 53.75 493 0.0460 1.03 85 63.0 0.56 3 1.6975 13.93 18 0.2153 1.36 18 53.90 467 0.0472 1.02 72 60.3 0.55 3 1.4141 13.06 20 0.2114 1.16 19 54.42 489 0.0469 0.83 72 59.9 0.70 4 1.8454 14.53 18 0.2623 2.22 20 53.25 505 0.0474 1.02 70 55.6 0.56 3 1.5381 12.37 18 0.2281 1.18 Ave 52.50 482 0.0462 0.96 75 59.9 0.59 3 1.4417 12.32 17 0.2141 1.34 +/- 1.20 14 0.0009 0.10 8 3.5 0.06 1 0.1810 1.08 2 0.0214 0.34 Min 50.35 454 0.0446 0.80 62 54.0 0.49 2 1.1803 10.49 12 0.1692 1.01 Max 54.95 505 0.0478 1.07 90 68.0 0.71 5 1.8454 14.53 23 0.2636 2.28 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 5.07 14 0.09 0.26 + +++ +++++++ *++ peak 9464 Upper QG2 ILE 3 - HD2 LYS 77 4.35 13 0.08 0.25 ++ ++ + ++ ++ ++*+ peak 11552 Upper QG2 ILE 3 - QD PHE 79 3.28 12 0.03 0.13 + ++++++ * +++ + peak 4662 Upper HG13 ILE 3 - QE PHE 79 5.47 8 0.02 0.10 + + ++* ++ + peak 9024 Upper QD1 ILE 3 - H LEU 4 4.58 15 0.09 0.22 ++ + ++++++ +* ++++ peak 7 Upper QD1 ILE 3 - QE TYR 27 4.42 18 0.10 0.23 ++++++ +++++++++*+ + peak 4595 Upper QD1 ILE 3 - HE3 LYS 77 4.72 11 0.06 0.16 ++++ ++ +* + ++ peak 9013 Upper QD1 ILE 3 - HA LYS 123 5.67 12 0.08 0.28 + +++ ++ +++ * ++ peak 9015 QD1 ILE 3 - HB2 SER 126 Upper H LEU 4 - QD1 LEU 4 3.85 16 0.12 0.18 + ++++++*+ ++ +++++ peak 1033 Upper H LEU 4 - H PHE 79 4.71 18 0.08 0.17 +++ +++*+++ ++++++++ peak 9033 Upper HA LEU 4 - QD1 LEU 4 3.87 16 0.06 0.12 + ++++++++ ++ +*+++ peak 2389 Upper HB2 LEU 4 - QG1 VAL 78 3.61 8 0.03 0.13 + + ++ + ++* peak 11529 HB3 LEU 4 - QG1 VAL 78 Upper HB2 LEU 4 - H PHE 79 4.58 7 0.01 0.05 + +*+ ++ + peak 9900 HB3 LEU 6 - H PHE 79 Upper HG LEU 4 - QE MET 42 3.91 19 0.25 0.41 +++++*+++++++ ++++++ peak 9429 Upper QD1 LEU 4 - H ILE 5 4.38 19 0.25 0.32 +++++++++*+++ ++++++ peak 7313 Upper QD1 LEU 4 - QE TYR 76 3.37 20 0.24 0.34 +++++++++++++*++++++ peak 4631 Upper QD2 LEU 4 - QE MET 42 3.94 15 0.07 0.21 + ++++++++ +* + +++ peak 10737 Upper QG2 ILE 5 - HB3 LEU 6 3.72 6 0.01 0.06 + + * + + + peak 10942 QG2 ILE 5 - HG12 ILE 7 Upper QG2 ILE 5 - HB3 PHE 120 4.26 12 0.06 0.20 +*++++++ + +++ peak 10564 HG13 ILE 5 - HB3 PHE 120 Upper QG2 ILE 5 - QD PHE 120 3.22 19 0.14 0.24 +++++++++++++++ +++* peak 4707 Upper QG2 ILE 5 - QE MET 121 4.04 10 0.05 0.19 +++ * + + +++ + peak 10600 QG2 VAL 22 - QE MET 121 QG2 VAL 117 - QE MET 121 Upper QG2 ILE 5 - QB ALA 124 4.92 6 0.03 0.09 *++ + + + peak 10619 HG13 ILE 5 - QB ALA 124 Upper HG12 ILE 5 - QD1 ILE 7 4.51 13 0.05 0.14 + + + +++++ + ++*+ peak 9075 Upper HG12 ILE 5 - QD PHE 79 4.23 17 0.14 0.30 ++*++ ++++++++++ + + peak 4645 Upper QD1 ILE 5 - HA VAL 22 5.63 18 0.11 0.27 ++*++ ++++++++++++ + peak 9064 QD1 ILE 5 - HA ALA 124 Upper QD1 ILE 5 - QE PHE 120 4.68 12 0.05 0.11 +++ ++ ++ * ++ + + peak 11357 Upper H LEU 6 - QD1 LEU 6 4.10 10 0.03 0.11 + + +++ ++ *+ + peak 11342 Upper H LEU 6 - QD1 LEU 6 3.64 13 0.04 0.11 + +++ + +++++*++ peak 1048 H LEU 6 - QG2 VAL 78 Upper H LEU 6 - QD2 LEU 6 3.64 13 0.05 0.13 + ++++ + +* +++++ peak 1047 H LEU 6 - QG2 VAL 78 Upper HB2 LEU 6 - QD2 LEU 64 3.73 15 0.06 0.18 +++ + ++++++ +++ * + peak 10953 HB2 LEU 6 - QD1 LEU 80 HB2 LEU 6 - QD2 LEU 80 Upper HB3 LEU 6 - QD2 LEU 6 2.85 17 0.10 0.23 +*++++++++ ++ +++++ peak 2475 HB3 LEU 38 - QD1 LEU 63 Upper HB3 LEU 6 - H ILE 7 3.73 7 0.02 0.14 + + + + + * + peak 1053 H ILE 7 - HG12 ILE 7 H ILE 7 - HG12 ILE 57 Upper HG LEU 6 - HB ILE 56 4.39 20 0.24 0.36 *+++++++++++++++++++ peak 10948 Upper HG LEU 6 - HG LEU 64 3.57 7 0.08 0.43 + +++ * + + peak 11537 Upper HG LEU 6 - QD1 LEU 64 3.30 16 0.14 0.24 ++++ ++++ + +++*+++ peak 11515 HD3 LYS 17 - QD1 LEU 114 HB2 LYS 61 - QD1 LEU 64 Upper HG LEU 6 - QG1 VAL 78 3.96 6 0.02 0.11 + +*+ + + peak 11567 Upper QD1 LEU 6 - H ILE 7 3.33 10 0.03 0.13 * ++ ++ + +++ + peak 28 Upper QD1 LEU 6 - HB2 SER 58 3.99 16 0.11 0.29 ++ ++ ++ ++++++++ +* peak 11562 Upper QD1 LEU 6 - HB3 MET 67 4.17 16 0.08 0.24 ++ ++++++ * ++++ +++ peak 11564 Upper QD1 LEU 6 - HG2 MET 67 4.53 7 0.02 0.07 + + + +* ++ peak 9713 QD2 LEU 6 - HG2 MET 67 Upper QD1 LEU 6 - HG3 MET 67 5.20 17 0.13 0.24 +++++ ++++++ +++*+ + peak 11563 Upper QD1 LEU 6 - H LEU 68 4.36 19 0.16 0.40 +++ ++++++++++++++*+ peak 9756 Upper QD2 LEU 6 - H LEU 64 3.94 20 0.21 0.36 ++++++++++*+++++++++ peak 390 QD1 LEU 63 - H LEU 64 Upper QD2 LEU 6 - HG LEU 64 3.16 20 0.40 0.58 ++++++*+++++++++++++ peak 11611 Upper QD2 LEU 6 - QD2 LEU 68 3.45 18 0.05 0.10 ++++++ ++ ++++++*+++ peak 11343 Upper QD2 LEU 6 - QD2 LEU 68 3.12 20 0.19 0.28 +++++*++++++++++++++ peak 9767 QD2 LEU 68 - QG2 VAL 78 Upper H ILE 7 - HG13 ILE 7 4.36 7 0.05 0.22 * + + + +++ peak 1054 Upper H ILE 7 - QD1 ILE 7 3.43 12 0.10 0.21 ++++ + ++ +++ * + peak 1055 Upper H ILE 7 - H ILE 56 4.64 10 0.03 0.12 + ++ +*+ +++ + peak 9530 Upper HB ILE 7 - H SER 58 4.43 19 0.22 0.38 +++ +++++++++++++*++ peak 9594 Upper QG2 ILE 7 - HG13 ILE 7 3.03 12 0.04 0.07 ++++ * ++ +++ + + peak 2517 Upper QG2 ILE 7 - QD1 ILE 7 2.40 14 0.09 0.26 ++ + ++++ ++ +* +++ peak 2524 QD1 ILE 7 - QD2 LEU 55 Upper QG2 ILE 7 - HA THR 9 3.88 20 0.37 0.42 +++++++*++++++++++++ peak 11585 Upper QG2 ILE 7 - HG12 ILE 18 4.57 13 0.05 0.15 +++* + ++ + ++++ + peak 11076 Upper HG12 ILE 7 - QD1 LEU 81 3.01 20 0.79 0.85 +*++++++++++++++++++ peak 11388 Upper HG13 ILE 7 - QG2 VAL 117 3.47 12 0.05 0.13 +++* + ++ +++ + + peak 11618 Upper QD1 ILE 7 - H LEU 81 4.60 12 0.08 0.24 ++++ + ++ +++ + * peak 9087 Upper QD1 ILE 7 - HA VAL 117 3.69 11 0.08 0.27 +++ +* + + + + ++ peak 11195 Upper HB2 ASN 8 - H THR 9 4.34 19 0.20 0.25 +++++++++ ++++*+++++ peak 38 Upper HB2 ASN 8 - QD2 LEU 64 3.67 20 0.29 0.44 ++++++++++*+++++++++ peak 9101 HB2 ASN 8 - QD1 LEU 82 Upper HB3 ASN 8 - H THR 9 4.19 20 0.11 0.34 +++++++++*++++++++++ peak 39 Upper H THR 9 - H SER 58 4.15 7 0.03 0.16 + ++ + + +* peak 9127 Upper HB THR 9 - H GLN 83 4.54 7 0.04 0.20 + + + + +* + peak 9997 Upper QG2 THR 9 - H ASN 11 3.32 20 0.12 0.17 +++*++++++++++++++++ peak 9143 Upper QG2 THR 9 - H ILE 15 3.18 8 0.04 0.14 +++ * + + ++ peak 73 H ILE 15 - QG2 ILE 15 Upper QG2 THR 9 - HB3 GLN 83 4.49 20 0.25 0.40 ++++++++++++++++++*+ peak 10755 Upper HA ASN 10 - QD1 ILE 15 4.31 19 0.09 0.22 +++ +++*++++++++++++ peak 9175 Upper H ASN 11 - HB3 ASN 11 3.36 8 0.07 0.19 *+ ++ +++ + peak 1075 Upper H ASN 11 - HD21 ASN 11 4.69 12 0.10 0.19 ++ ++++++*+ + + peak 1076 Upper HB2 ASN 11 - H ILE 15 5.14 8 0.01 0.05 ++ ++ +*+ + peak 10760 Upper HD21 ASN 11 - HB2 LEU 14 5.56 8 0.05 0.15 ++ ++ +*+ + peak 9149 HD22 ASN 11 - HB2 LEU 14 Upper HD21 ASN 11 - HB3 LEU 14 4.76 12 0.08 0.18 ++ +++++++* + + peak 9150 Upper HA ASP 12 - HB ILE 15 3.06 20 0.27 0.37 *+++++++++++++++++++ peak 7965 Upper HA ASP 12 - QG2 ILE 15 4.04 8 0.02 0.09 ++ ++* + + + peak 9156 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 0.13 0.20 ++++++++++*+++++++++ peak 11313 Upper HA GLU 13 - HB3 GLU 13 2.96 12 0.03 0.06 +*+ + +++++ +++ peak 2609 Upper HA GLU 13 - H LYS 16 3.75 19 0.11 0.19 +++++++ +++++++*++++ peak 1983 Upper HA GLU 13 - HB2 LYS 16 3.21 14 0.05 0.13 +++ +++++++ +*++ peak 7972 HA GLU 92 - HG2 ARG 95 Upper HA GLU 13 - H LYS 17 3.80 17 0.06 0.13 ++++ +* + ++++++++++ peak 1989 Upper HB2 GLU 13 - HG2 GLU 13 2.75 6 0.06 0.21 * + ++ ++ peak 2626 Upper HB2 GLU 13 - HG3 GLU 13 2.40 11 0.08 0.25 + ++ + + + ++ *++ peak 2632 HB2 GLU 92 - HG2 GLU 92 Upper HB3 GLU 13 - HG2 GLU 13 2.77 13 0.13 0.24 ++* +++ +++ + +++ peak 2627 Upper HG2 GLU 13 - H LEU 14 4.84 9 0.03 0.10 ++ * ++ ++ ++ peak 66 Upper HG3 GLU 13 - H LEU 14 4.78 8 0.02 0.09 + ++ ++ * ++ peak 67 Upper H LEU 14 - HB2 LEU 14 3.34 8 0.03 0.10 ++ *+ +++ + peak 1090 Upper H LEU 14 - HB3 LEU 14 3.35 12 0.04 0.11 ++ ++++++*+ + + peak 1091 Upper H LEU 14 - HG LEU 14 3.98 20 0.35 0.41 ++++++*+++++++++++++ peak 1092 Upper HA LEU 14 - HG12 ILE 15 4.45 20 0.59 0.65 ++++++++++++++++++*+ peak 9163 Upper HB2 LEU 14 - HG13 ILE 15 5.81 8 0.04 0.14 +* ++ +++ + peak 9165 Upper QD2 LEU 14 - HD3 LYS 17 4.65 16 0.04 0.10 ++++ +++* + +++++++ peak 11479 Upper QD2 LEU 14 - HG3 GLN 83 3.84 18 0.13 0.25 ++*++ +++ ++++++++++ peak 11007 Upper QD2 LEU 14 - QB ALA 113 2.87 20 0.18 0.27 +++++*++++++++++++++ peak 11518 Upper HA ILE 15 - HG13 ILE 15 3.59 15 0.22 0.31 ++++* + ++++++++ + peak 2683 Upper HB ILE 15 - QD1 ILE 57 3.99 20 0.28 0.44 ++++*+++++++++++++++ peak 9556 Upper QG2 ILE 15 - H LYS 16 2.97 20 0.34 0.40 ++++++*+++++++++++++ peak 78 Upper HG12 ILE 15 - H LYS 16 3.36 20 0.26 0.36 ++++++++*+++++++++++ peak 79 Upper QD1 ILE 15 - H LYS 16 4.05 15 0.27 0.38 +++++ + +++++*++ + peak 81 Upper H LYS 16 - HG2 LYS 16 3.02 20 0.17 0.23 ++++++++++*+++++++++ peak 1106 Upper H LYS 16 - H LYS 17 2.40 20 0.28 0.35 +++++++++*++++++++++ peak 1865 Upper H LYS 16 - HD2 LYS 19 3.21 13 0.07 0.22 +++ +++++++ * ++ peak 456 HG2 LYS 73 - H LEU 74 Upper HA LYS 16 - HG2 LYS 16 3.55 20 0.62 0.66 ++++++++++*+++++++++ peak 2724 Upper HA LYS 16 - HB2 LYS 19 3.60 20 0.12 0.20 +++++++++*++++++++++ peak 7989 Upper HB2 LYS 16 - HA LYS 17 3.12 20 0.37 0.46 ++++++++++++++*+++++ peak 7998 HA LYS 17 - HB2 LYS 20 HA LYS 17 - HB3 LYS 20 Upper HG2 LYS 16 - H LYS 17 3.89 9 0.08 0.34 ++ *++ ++ + + peak 7368 Upper HG3 LYS 16 - HE2 LYS 16 3.23 14 0.04 0.10 + +++++ +++++ *+ + peak 2805 HG3 LYS 16 - HE3 LYS 16 Upper HG3 LYS 16 - H ILE 18 4.83 6 0.03 0.15 + +* + + + peak 10777 H ILE 18 - HB3 LEU 114 Upper HD2 LYS 16 - H LYS 17 4.12 11 0.04 0.11 + +* + + ++ + +++ peak 7371 HD3 LYS 16 - H LYS 17 Upper H LYS 17 - HB2 LYS 17 3.36 20 0.17 0.20 ++++*+++++++++++++++ peak 1114 Upper H LYS 17 - HD3 LYS 17 4.18 6 0.02 0.12 +++ * ++ peak 1119 H LYS 17 - HG2 LYS 20 Upper HA LYS 17 - HD2 LYS 17 3.78 17 0.09 0.24 +++++ +++* +++ +++++ peak 2816 HA LYS 17 - HD2 LYS 20 Upper HB3 LYS 17 - HE2 LYS 17 4.40 10 0.06 0.29 + + + *++ + ++ + peak 2883 Upper HB3 LYS 17 - HE3 LYS 17 3.34 8 0.02 0.14 +*+ + ++ ++ peak 2893 HB2 LYS 115 - HE2 LYS 115 HB2 LYS 115 - HE3 LYS 115 HB3 LYS 115 - HE2 LYS 115 HB3 LYS 115 - HE3 LYS 115 Upper HG2 LYS 17 - HE2 LYS 17 4.04 8 0.07 0.17 * ++ + ++ ++ peak 2884 Upper HG3 LYS 17 - QD2 LEU 114 4.08 17 0.11 0.23 ++++++ ++ ++++ ++++* peak 10918 Upper HD2 LYS 17 - HB3 ASP 110 4.67 10 0.05 0.18 ++ ++ + +* + ++ peak 10382 Upper HA ILE 18 - QG2 VAL 22 4.27 8 0.02 0.05 ++ +++ *++ peak 9186 Upper HA ILE 18 - QD1 LEU 114 4.06 19 0.11 0.19 ++++++++++ ++++++++* peak 11028 Upper HG12 ILE 18 - QD1 LEU 114 4.29 20 0.09 0.13 ++++*+++++++++++++++ peak 11711 Upper HG12 ILE 18 - QG2 VAL 117 3.94 15 0.09 0.22 ++*+++ +++ ++ ++++ peak 10520 Upper QD1 ILE 18 - H LYS 19 4.83 10 0.03 0.08 *++ + ++ + ++ + peak 108 Upper H LYS 19 - HB2 LYS 19 3.18 20 0.32 0.38 +++++++++++++++*++++ peak 1131 Upper HA LYS 19 - QD2 LEU 55 4.40 9 0.06 0.25 + + + + +*+++ peak 9504 Upper HB2 LYS 19 - H LYS 20 3.49 8 0.02 0.08 + ++ + ++* + peak 111 Upper HB3 LYS 19 - H LYS 20 2.92 13 0.05 0.15 +++ + +++++ + + *+ peak 112 Upper HA LYS 20 - HG2 LYS 20 3.39 19 0.18 0.38 +++++++++++ +++++*++ peak 3063 Upper HA LYS 20 - HG3 LYS 20 3.41 16 0.38 0.59 +++++ ++++ *++ ++ ++ peak 3037 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 20 0.26 0.32 ++++++++++*+++++++++ peak 123 Upper H GLU 21 - HB2 GLU 21 3.52 20 0.05 0.09 +++++++++++++++*++++ peak 3128 Upper H GLU 21 - QD2 LEU 114 4.34 20 0.23 0.30 +*++++++++++++++++++ peak 9205 Upper HA GLU 21 - HB2 ASN 24 4.41 6 0.03 0.28 + + + ++ * peak 11324 HA GLU 21 - HB3 ASN 24 Upper HB3 GLU 21 - QD2 LEU 114 3.53 11 0.05 0.19 ++ + ++ + + +*+ + peak 10446 Upper HA VAL 22 - HG2 GLN 25 3.99 8 0.03 0.19 + + + + + ++* peak 11521 Upper HA VAL 22 - HG3 GLN 25 5.15 7 0.02 0.10 + + + + * + + peak 10863 Upper HA VAL 22 - HE21 GLN 25 4.91 12 0.06 0.16 ++++* + + + ++ + + peak 10853 Upper HA VAL 22 - QD TYR 27 5.13 6 0.03 0.16 +++ + *+ peak 11116 Upper HE21 GLN 25 - HA2 GLY 26 6.20 18 0.07 0.20 ++++++++ +*+++++++ + peak 9211 Upper HE21 GLN 25 - QE MET 121 4.28 10 0.08 0.25 +++++ + ++ + * peak 10579 Upper HB2 TYR 27 - H GLN 28 4.18 7 0.09 0.39 +++ + *++ peak 151 Upper HB3 TYR 27 - H GLN 28 4.17 13 0.14 0.41 *+++ ++ ++++++ + peak 152 Upper QD TYR 27 - HG3 LYS 53 4.29 10 0.05 0.30 +++ + +++ + +* peak 4585 Upper QD TYR 27 - QD2 LEU 55 3.94 20 0.32 0.59 +++++++++*++++++++++ peak 4587 QD TYR 27 - QG1 VAL 117 Upper QE TYR 27 - QE MET 121 4.81 7 0.03 0.12 + + + ++* + peak 10582 Upper H GLN 28 - HG2 GLN 28 3.83 7 0.03 0.19 * + + + +++ peak 1182 Upper HA GLN 28 - QG1 VAL 29 4.86 20 0.47 0.58 ++++++++++*+++++++++ peak 9239 Upper H VAL 29 - QG2 VAL 29 3.25 13 0.07 0.18 + ++++ ++ +++ *++ peak 1189 Upper H VAL 29 - QD1 LEU 55 5.67 6 0.03 0.15 + * + ++ + peak 9242 H VAL 29 - QD1 ILE 57 Upper QG2 VAL 29 - H LEU 55 4.30 17 0.18 0.39 + +++*+++++++++ +++ peak 11140 Upper H ARG 30 - HG3 ARG 30 3.78 7 0.04 0.20 ++ + + * + + peak 1196 H ARG 30 - HG12 ILE 57 Upper H ARG 30 - H ILE 57 4.34 17 0.11 0.23 * +++++++++++++ +++ peak 11361 Upper H ARG 30 - QD1 ILE 57 3.86 12 0.06 0.23 + + + +*+ ++ ++++ peak 9254 Upper HA ARG 30 - QG2 ILE 54 4.75 17 0.10 0.21 +++++ ++++*+++++++ peak 9488 Upper HB2 ARG 30 - H ASP 31 3.74 7 0.02 0.11 + + + +*+ + peak 172 Upper HB3 ARG 30 - H ASP 31 3.87 12 0.09 0.31 + +++ + + +++ +*+ peak 173 HG2 ARG 30 - H ASP 31 Upper HG3 ARG 30 - H ASP 31 4.12 8 0.05 0.28 + ++ + +* ++ peak 175 H ASP 31 - HG12 ILE 57 Upper HB2 ASP 31 - H ASN 33 4.84 16 0.05 0.13 +++ ++++++++ +++* + peak 9307 Upper H VAL 32 - QG2 ILE 56 3.65 19 0.12 0.24 ++++++++*+ +++++++++ peak 10677 H VAL 32 - QD1 ILE 57 Upper HA VAL 32 - HG2 GLU 37 5.05 11 0.04 0.09 ++ ++ * + ++++ + peak 9374 Upper QG1 VAL 32 - HB2 ASN 33 5.35 12 0.06 0.22 + + * ++ +++ + +++ peak 10794 Upper QG1 VAL 32 - HG2 GLU 41 3.58 19 0.11 0.25 ++++++++++ +++++++*+ peak 9300 Upper QG2 VAL 32 - H ASN 33 3.81 20 0.37 0.49 ++++++++++*+++++++++ peak 186 Upper QG2 VAL 32 - HB2 SER 58 5.32 11 0.05 0.30 + ++++++ *++ + peak 9290 Upper QG2 VAL 32 - HB3 SER 58 4.07 13 0.07 0.37 +++ ++ + *++ + +++ peak 9604 Upper QG2 VAL 32 - HG SER 58 6.20 7 0.04 0.18 * + + ++ ++ peak 11713 Upper QG2 VAL 32 - HB3 MET 67 4.77 13 0.14 0.42 +++ * ++++ + +++ + peak 9708 QD2 LEU 64 - HB3 MET 67 Upper H ASP 34 - HA GLU 37 5.04 20 0.26 0.32 ++++++++++++++*+++++ peak 9321 Upper H ASP 34 - HB2 GLU 37 3.65 18 0.09 0.16 +++++ +++++++++++ +* peak 9317 Upper H ASP 34 - QD2 LEU 38 5.15 19 0.12 0.21 ++++++*++++++ ++++++ peak 11001 QD2 LEU 38 - H LEU 64 Upper HA ASP 34 - H GLU 37 3.88 20 0.57 0.66 +++++++++++++++++++* peak 11684 Upper HB2 ASP 34 - H SER 35 3.60 20 0.24 0.62 +*++++++++++++++++++ peak 195 Upper HB2 ASP 34 - QD1 LEU 63 4.09 20 0.23 0.40 +++++*++++++++++++++ peak 11349 Upper HB3 ASP 34 - H SER 35 3.37 6 0.06 0.23 + + + + *+ peak 196 Upper HB3 ASP 34 - QD2 LEU 63 5.01 12 0.05 0.16 + +++ +* + + +++ + peak 9323 Upper H SER 35 - HB3 SER 35 3.33 14 0.11 0.25 +++* + ++++++ ++ + peak 1221 Upper HA SER 35 - HB3 LEU 38 4.02 12 0.04 0.16 ++ * + +++++ ++ + peak 8031 HA SER 35 - HG2 LYS 39 Upper HA SER 35 - HG3 LYS 39 5.94 8 0.04 0.14 + + ++ * + ++ peak 9335 HA SER 35 - HD2 LYS 39 HA SER 35 - HD3 LYS 39 Upper H ASP 36 - HB3 ASP 36 3.40 16 0.08 0.11 *+++ ++++++ + +++++ peak 1225 Upper HA ASP 36 - HB3 LYS 39 3.54 11 0.10 0.22 ++++ + * + + +++ peak 8037 Upper HA ASP 36 - HE2 LYS 39 4.81 8 0.02 0.12 + *++ + + ++ peak 9346 HA ASP 36 - HE3 LYS 39 Upper H GLU 37 - HG3 GLU 37 3.35 13 0.05 0.19 ++ + + + ++++*+ ++ peak 1231 Upper HA GLU 37 - H LYS 40 3.19 20 0.20 0.25 +++++++++++++++++++* peak 2040 Upper HA GLU 37 - HB3 LYS 40 2.99 20 0.37 0.47 +*++++++++++++++++++ peak 8045 Upper HB2 GLU 37 - HG2 GLU 37 2.85 14 0.07 0.11 ++ + + + +++++*+ ++ peak 3506 Upper H LEU 38 - HG LEU 38 3.83 20 0.14 0.21 +++++++++*++++++++++ peak 1236 Upper HA LEU 38 - QD2 LEU 38 3.43 20 0.60 0.63 +++++++++++++++++++* peak 3521 Upper HA LEU 38 - HB2 GLU 41 4.03 14 0.07 0.17 +*+++ + ++++ ++++ peak 8052 HA LEU 38 - HB3 GLU 41 Upper HB3 LEU 38 - H LYS 39 3.64 9 0.05 0.13 + + *++ + + ++ peak 1243 H LYS 39 - HG2 LYS 39 Upper QD1 LEU 38 - H LYS 39 3.96 20 0.12 0.21 +++++*++++++++++++++ peak 217 Upper QD2 LEU 38 - HA LYS 39 3.67 10 0.04 0.14 ++++ + + + +*+ peak 9390 Upper QD2 LEU 38 - HB2 LYS 39 3.62 11 0.16 0.32 ++++ + * + + +++ peak 10457 Upper QD2 LEU 38 - HG2 LYS 39 4.84 9 0.09 0.33 + + +*+ + + ++ peak 11038 Upper QD2 LEU 38 - H GLU 66 4.44 20 0.12 0.25 ++++++++*+++++++++++ peak 9696 Upper QD2 LEU 38 - HG2 GLU 66 3.60 19 0.16 0.29 ++++++++++*++ ++++++ peak 11064 Upper H LYS 39 - HG2 LYS 39 4.27 9 0.15 0.35 + + +++ + + +* peak 3588 Upper H LYS 39 - HG3 LYS 39 3.59 8 0.05 0.16 + + +*+ + ++ peak 618 HD2 LYS 96 - H ILE 97 HD3 LYS 96 - H ILE 97 Upper H LYS 39 - HG3 LYS 39 3.45 8 0.04 0.15 + + ++ + * ++ peak 1246 H LYS 39 - HD2 LYS 39 H LYS 39 - HD3 LYS 39 Upper HA LYS 39 - HD2 LYS 39 4.22 18 0.11 0.16 ++++*+ +++++++++ +++ peak 3619 HA LYS 39 - HD3 LYS 39 Upper HB3 LYS 39 - H LYS 40 3.04 7 0.02 0.10 + *++ + ++ peak 7474 Upper HB3 LYS 39 - H LYS 40 2.67 9 0.09 0.23 + + *++ + + ++ peak 1252 H LYS 40 - HB3 LYS 40 Upper HG2 LYS 39 - H LYS 40 4.42 20 0.19 0.38 +++++++++++++*++++++ peak 222 Upper HG3 LYS 39 - HA LYS 40 3.30 10 0.07 0.24 ++++ + + * + ++ peak 3655 HA LYS 40 - HD2 LYS 40 HA LYS 40 - HD3 LYS 40 Upper HD2 LYS 39 - H LYS 40 4.05 12 0.09 0.20 ++++ ++* + + +++ peak 7478 HD3 LYS 39 - H LYS 40 Upper H LYS 40 - HB3 LYS 40 3.25 20 0.17 0.20 ++++++++++++++++*+++ peak 3668 Upper H LYS 40 - HG3 LYS 40 3.30 9 0.03 0.25 + ++++* + ++ peak 1254 Upper HA LYS 40 - HB2 LYS 40 2.86 20 0.07 0.08 +++*++++++++++++++++ peak 3650 Upper HA LYS 40 - HD2 LYS 40 3.34 19 0.16 0.30 +++++++++++++++++ *+ peak 3709 HA LYS 40 - HD3 LYS 40 Upper HA LYS 40 - HB2 LYS 43 2.84 20 0.11 0.23 +*++++++++++++++++++ peak 8065 Upper HB2 LYS 40 - HD2 LYS 40 2.84 11 0.16 0.40 + ++++ + ++ ++* peak 3710 HB2 LYS 40 - HD3 LYS 40 Upper HB2 LYS 40 - HE2 LYS 40 3.67 15 0.07 0.21 ++ +++ +++++ + ++* + peak 3720 HB2 LYS 40 - HE3 LYS 40 Upper HG3 LYS 40 - HD2 LYS 40 2.40 18 0.07 0.09 ++*++++++++ +++++ ++ peak 3695 HG3 LYS 40 - HD3 LYS 40 Upper HG3 LYS 40 - H GLU 41 4.73 20 0.13 0.22 ++++++++++++++++*+++ peak 233 Upper HA GLU 41 - HD2 LYS 44 4.44 10 0.05 0.18 ++ ++*++ ++ + peak 9396 HA GLU 41 - HD3 LYS 44 Upper HA GLU 41 - H LEU 45 4.54 18 0.16 0.21 +++++++ +++++++*+++ peak 2066 Upper HG3 GLU 41 - QD1 LEU 45 4.11 13 0.11 0.52 + + ++ *+ +++ + +++ peak 9401 Upper H MET 42 - HG3 MET 42 3.70 17 0.12 0.20 +++++ + ++++++++++* peak 1270 Upper H MET 42 - QE MET 42 3.71 13 0.07 0.14 + *++ + + +++ ++++ peak 1271 H MET 42 - HG LEU 45 Upper HA MET 42 - HB3 LEU 45 4.56 6 0.02 0.09 + + + + + * peak 8081 Upper QE MET 42 - QD1 LEU 70 3.29 18 0.21 0.37 ++++++++ +*++ ++++++ peak 9430 QE MET 42 - QD2 LEU 70 Upper H LYS 43 - H LYS 44 2.84 7 0.02 0.07 + *+ + + + + peak 1888 Upper HA LYS 43 - HG3 LYS 43 3.64 20 0.11 0.14 +++++++++++*++++++++ peak 3815 Upper HA LYS 43 - H LYS 44 3.39 20 0.17 0.18 +++++++++++++++++++* peak 252 Upper HA LYS 43 - H ALA 46 3.22 20 0.34 0.43 +++++++++++++++++++* peak 2070 Upper HA LYS 43 - QB ALA 46 3.13 19 0.09 0.18 +++++++++ +++++*++++ peak 8085 Upper HB3 LYS 43 - HE3 LYS 43 3.34 9 0.02 0.08 ++++ + * +++ peak 3883 HB3 LYS 73 - HE2 LYS 73 HB3 LYS 73 - HE3 LYS 73 Upper HG3 LYS 43 - H LYS 44 4.37 20 0.19 0.26 +*++++++++++++++++++ peak 256 Upper HA LYS 44 - HG3 LYS 44 3.66 11 0.11 0.21 +++ +++++ ++ * peak 3905 Upper HA LYS 44 - HD2 LYS 44 3.29 9 0.06 0.18 +++++ ++ + * peak 3951 HA LYS 44 - HD3 LYS 44 Upper HA LYS 44 - HB3 GLU 47 2.96 20 0.31 0.53 +++++++++*++++++++++ peak 8092 Upper HB2 LYS 44 - HE2 LYS 44 3.41 8 0.02 0.12 + ++ *+ + + + peak 6153 HB2 LYS 44 - HE3 LYS 44 HB3 LYS 44 - HE2 LYS 44 HB3 LYS 44 - HE3 LYS 44 Upper HG2 LYS 44 - H LEU 45 4.45 8 0.05 0.36 ++ ++ ++ * + peak 265 Upper HG3 LYS 44 - H LEU 45 4.32 13 0.12 0.62 +++ +++++ ++*++ peak 266 Upper H LEU 45 - QD1 LEU 45 3.51 20 0.09 0.12 +++++++*++++++++++++ peak 1297 Upper HA LEU 45 - HG LEU 45 3.39 20 0.19 0.23 +++++++*++++++++++++ peak 3994 Upper HA LEU 45 - QD1 LEU 45 3.25 20 0.60 0.64 +++++++++++++++++++* peak 3995 Upper HB2 LEU 45 - QD TYR 76 4.24 20 0.14 0.31 ++++++++++*+++++++++ peak 4609 Upper HB3 LEU 45 - H ALA 46 3.61 20 0.13 0.25 +++++++++++++++++++* peak 274 Upper HB3 LEU 45 - HA ILE 71 5.74 9 0.07 0.23 + ++ + ++ *++ peak 9773 HA ILE 71 - HG3 LYS 73 Upper HB3 LEU 45 - QD TYR 76 3.79 18 0.16 0.32 +++++++++ +++++++* + peak 4611 Upper HG LEU 45 - H ALA 46 3.35 20 0.23 0.44 +++++++++++++++++++* peak 275 Upper QD1 LEU 45 - H ALA 46 4.21 20 0.07 0.17 +++++++++++++++++++* peak 276 Upper QD1 LEU 45 - QE TYR 76 3.18 9 0.04 0.18 + + * ++ ++ ++ peak 4735 QG2 VAL 78 - QE TYR 102 Upper QD2 LEU 45 - QE TYR 76 4.55 16 0.09 0.25 + + ++ *+++ ++++++++ peak 9450 Upper QB ALA 46 - HG2 GLU 47 4.18 20 0.14 0.18 +++++++++*++++++++++ peak 11240 Upper QB ALA 46 - HG3 GLU 47 4.04 19 0.06 0.18 +++++++++*+++++++++ peak 11239 Upper HB2 LYS 49 - HD2 LYS 49 2.97 10 0.14 0.41 ++*++ ++ + ++ peak 4115 HB2 LYS 49 - HD3 LYS 49 Upper HB3 LYS 53 - HD3 LYS 53 3.71 8 0.03 0.11 + ++ + + +* + peak 4342 Upper HG3 LYS 53 - H ILE 54 4.17 7 0.05 0.28 + * ++ + ++ peak 319 Upper H ILE 54 - HG12 ILE 54 4.28 6 0.02 0.11 +++ + + * peak 1352 Upper H ILE 54 - QD1 ILE 54 4.05 13 0.03 0.12 ++++ + ++ + * ++++ peak 4404 Upper HB ILE 54 - QD1 ILE 54 3.14 18 0.06 0.08 ++++*+++++++ +++++ + peak 4406 Upper QG2 ILE 54 - H ILE 56 3.25 7 0.11 0.41 * + + ++ + + peak 337 QD2 LEU 55 - H ILE 56 Upper QG2 ILE 54 - HG13 ILE 56 3.60 20 0.18 0.34 ++++++*+++++++++++++ peak 11708 Upper H LEU 55 - H ILE 56 4.43 13 0.05 0.14 *++ ++++ ++ ++++ peak 1898 Upper QD1 LEU 55 - H ILE 56 3.21 20 0.32 0.42 ++++++++++++++++*+++ peak 1365 H ILE 56 - QG2 ILE 56 Upper QD1 LEU 55 - H ILE 56 4.49 12 0.07 0.25 + + ++ + + ++++*+ peak 7573 Upper H ILE 56 - QD1 ILE 56 3.35 20 0.24 0.49 ++++++++++*+++++++++ peak 1368 Upper HA ILE 56 - QG2 ILE 57 4.81 19 0.37 0.53 +++++ +++++++++++++* peak 9566 Upper QG2 ILE 56 - HG12 ILE 56 3.01 20 0.17 0.19 ++++++++++++++++++*+ peak 4477 Upper QG2 ILE 56 - H SER 58 3.86 12 0.05 0.11 *++ + +++ +++ + + peak 351 QD1 ILE 57 - H SER 58 Upper HG13 ILE 56 - H ILE 57 4.61 20 0.31 0.43 +++++++++++++++++++* peak 343 Upper QD1 ILE 56 - H ILE 57 3.19 12 0.05 0.19 + ++ + + ++++ +* + peak 344 Upper QD1 ILE 56 - QE MET 67 2.82 20 0.35 0.47 +++++++++++++++++++* peak 9726 Upper QG2 ILE 57 - H ASN 59 4.91 10 0.08 0.33 *+ + + ++ +++ + peak 9612 Upper HG12 ILE 57 - H SER 58 4.74 17 0.13 0.42 + +++++*++++++++ ++ peak 349 Upper QD1 ILE 57 - H SER 58 4.62 20 0.39 0.47 +++++++++++++*++++++ peak 7586 Upper HA SER 58 - QE MET 67 4.91 7 0.03 0.16 * +++ + ++ peak 9734 Upper HB2 SER 58 - QD2 LEU 63 5.05 20 0.44 0.64 +++++*++++++++++++++ peak 11547 Upper HB2 SER 58 - QD1 LEU 64 4.24 20 0.32 0.66 ++++++++++++++++++*+ peak 9599 Upper HB2 SER 58 - QE MET 67 3.82 7 0.04 0.20 + + * ++ + + peak 9728 Upper HG SER 58 - H ASN 59 4.01 7 0.05 0.36 + + + ++ *+ peak 9624 Upper HG SER 58 - QD2 LEU 64 5.72 9 0.06 0.22 + + ++ + + *+ + peak 11268 Upper HG SER 58 - QE MET 67 4.34 18 0.14 0.29 ++++++++++ + +++++*+ peak 9735 Upper H ASP 60 - QD1 LEU 63 4.08 7 0.02 0.12 + * ++ + ++ peak 9649 Upper HB3 ASP 60 - HB3 LEU 63 5.24 17 0.07 0.18 ++++*++++ ++ + +++++ peak 9644 Upper HA LYS 61 - H LEU 63 4.60 20 0.26 0.42 ++++++++++++++++++*+ peak 8095 Upper HA LYS 61 - HB2 LEU 64 4.18 13 0.05 0.21 *++++ + ++ + + ++ + peak 8097 Upper H GLN 62 - HG2 GLN 62 3.41 9 0.13 0.38 ++ +++ + *++ peak 1405 H GLN 62 - HG3 GLN 62 Upper H GLN 62 - HG LEU 63 4.38 10 0.08 0.42 ++ * +++ ++ + + peak 9664 Upper HA GLN 62 - H LEU 63 3.44 20 0.13 0.13 ++++++++++++++++++*+ peak 377 Upper HA GLN 62 - H LEU 64 4.21 20 0.19 0.27 ++++++++++++*+++++++ peak 2081 Upper HA GLN 62 - HB2 LYS 65 2.84 20 0.28 0.35 ++++++++++*+++++++++ peak 8107 Upper HA GLN 62 - H GLU 66 3.55 19 0.15 0.22 +++++*++++ +++++++++ peak 2093 Upper H LEU 63 - H LEU 64 2.73 6 0.02 0.06 ++ +++ * peak 384 Upper H LEU 63 - H LYS 65 3.81 13 0.10 0.35 + +*+++ ++++ + + + peak 2086 H ARG 118 - HE ARG 118 Upper HA LEU 63 - QD1 LEU 63 3.45 20 0.23 0.40 +*++++++++++++++++++ peak 4715 Upper HA LEU 63 - H GLU 66 3.84 7 0.04 0.24 + + * + + ++ peak 2092 Upper HA LEU 63 - HB2 GLU 66 4.00 13 0.04 0.12 + ++++ + *++ ++ ++ peak 8111 Upper H LEU 64 - QD1 LEU 64 3.58 20 0.63 0.74 ++*+++++++++++++++++ peak 1420 Upper H LEU 64 - QE MET 67 4.49 19 0.11 0.21 +*++++++++++++++++ + peak 9736 Upper HA LEU 64 - QD1 LEU 64 3.40 20 0.40 0.54 ++++++++++++++++++*+ peak 4756 Upper HA LEU 64 - QD2 LEU 64 3.43 16 0.12 0.31 *++++ ++++ + +++++ + peak 4757 Upper HA LEU 64 - HZ PHE 93 5.56 20 0.54 0.69 *+++++++++++++++++++ peak 9688 Upper HB2 LEU 64 - QD1 LEU 68 4.39 20 0.18 0.25 ++++++++++++++++*+++ peak 11071 Upper HB2 LEU 64 - QD2 LEU 68 4.81 20 0.18 0.30 +++++*++++++++++++++ peak 11074 Upper HG LEU 64 - H LYS 65 3.43 17 0.27 0.83 +++ + +++*+++++++++ peak 1429 Upper QD1 LEU 64 - H LYS 65 3.92 16 0.05 0.08 +++++ ++++ + *++++ + peak 396 Upper QD1 LEU 64 - HB2 LYS 65 3.53 20 0.86 1.07 +++*++++++++++++++++ peak 10806 QD1 LEU 64 - HB3 LYS 65 Upper QD1 LEU 64 - HB ILE 97 4.81 7 0.04 0.22 *+ ++ + + + peak 10134 QD2 LEU 82 - HB ILE 97 Upper QD2 LEU 64 - HG3 LYS 65 3.50 16 0.12 0.27 +++++ ++++ + ++++* + peak 10805 Upper H LYS 65 - HG2 LYS 65 3.67 16 0.62 0.80 +++++ ++++ * +++++ + peak 1426 Upper H LYS 65 - HG3 LYS 65 4.25 16 0.17 0.28 +++++ ++++ + *++++ + peak 1427 Upper H LYS 65 - HD2 LYS 65 4.33 13 0.05 0.14 +++ *+++ + ++++ + peak 4843 H LYS 65 - HD3 LYS 65 Upper H LYS 65 - H MET 67 4.31 7 0.03 0.14 + + ++ +* + peak 2089 Upper HA LYS 65 - HB3 LEU 68 3.87 20 0.46 0.61 +++++++++++++*++++++ peak 8127 Upper HG2 LYS 65 - QD1 ILE 97 4.67 14 0.07 0.18 +++++ +++ * +++++ peak 10129 HG3 LYS 96 - QD1 ILE 97 Upper HG3 LYS 65 - H GLU 66 4.80 8 0.02 0.13 ++ ++ ++ + * peak 7626 Upper HG3 LYS 65 - HG13 ILE 97 4.01 12 0.07 0.20 ++ +*+++ + + + ++ peak 10981 Upper HD2 LYS 65 - QD PHE 93 4.65 14 0.05 0.13 +++++ +++ * ++++ + peak 4740 HD3 LYS 65 - QD PHE 93 Upper H GLU 66 - HB2 GLU 66 3.19 19 0.35 0.38 +++++++++++++ +++*++ peak 1434 Upper H GLU 66 - HG3 GLU 66 3.87 18 0.07 0.42 ++++++ ++++++*+++ ++ peak 1437 Upper HA GLU 66 - HB3 GLU 66 2.80 20 0.20 0.21 +++++++++++++++++*++ peak 8135 Upper HA GLU 66 - H GLU 69 3.39 20 0.25 0.38 +++*++++++++++++++++ peak 2107 Upper HA GLU 66 - HB2 GLU 69 3.40 6 0.02 0.09 ++ * + + + peak 8133 Upper HB3 GLU 66 - HG3 GLU 66 2.49 7 0.01 0.06 ++ *++ + + peak 4910 Upper HG2 GLU 66 - H MET 67 3.82 19 0.24 0.34 +++++*+++++++ ++++++ peak 1443 H MET 67 - HG3 MET 67 Upper HG3 GLU 66 - H MET 67 4.97 15 0.05 0.11 +++*+ +++ ++ ++++ + peak 7635 Upper H MET 67 - HG2 MET 67 3.86 20 0.43 0.51 ++++++++++++++++*+++ peak 1442 Upper HA MET 67 - QE MET 67 3.62 19 0.28 0.37 ++++++++++ ++*++++++ peak 4949 Upper HA MET 67 - HB3 LEU 70 4.40 10 0.04 0.11 + + + +* +++++ peak 8141 Upper HG3 MET 67 - QG2 ILE 71 6.20 6 0.02 0.08 + + * + + + peak 11079 Upper QE MET 67 - H LEU 68 4.87 11 0.03 0.11 +++ *++ + ++ + + peak 7641 Upper HG LEU 68 - H GLU 69 3.90 17 0.17 0.27 +++++ ++++++ +++++ * peak 425 H GLU 69 - HB3 LEU 70 Upper QD1 LEU 68 - HB ILE 71 6.05 14 0.06 0.15 +++++ ++ ++ ++ *++ peak 9764 Upper QD2 LEU 68 - HG3 GLU 69 6.20 8 0.04 0.30 + + ++* +++ peak 11489 QD2 LEU 68 - HG2 GLN 100 Upper QD2 LEU 68 - QE TYR 102 3.61 20 0.21 0.32 +++++++*++++++++++++ peak 4633 Upper H GLU 69 - HB3 GLU 69 3.26 20 0.32 0.33 +++++++++++++++++++* peak 1455 Upper H GLU 69 - HG3 GLU 69 3.60 9 0.08 0.37 +* + + +++ ++ peak 1457 Upper HA GLU 69 - HG2 GLU 69 3.08 18 0.15 0.70 +++++++ + ++++++*+++ peak 5016 Upper HA GLU 69 - HG3 GLU 69 3.38 9 0.13 0.36 *+ + + +++ ++ peak 5022 Upper HA GLU 69 - HB2 SER 72 2.57 20 0.12 0.19 +++++++++++++++++++* peak 8153 HA GLU 69 - HB3 SER 72 Upper HA GLU 69 - H LYS 73 4.58 11 0.04 0.10 *++++ + + + ++ + peak 2127 Upper HB2 GLU 69 - HG2 GLU 69 2.40 15 0.04 0.08 * ++ +++++ + ++++++ peak 5017 Upper HB3 GLU 69 - HG2 GLU 69 2.68 20 0.33 0.33 +++++++++++*++++++++ peak 5013 Upper HG2 GLU 69 - H LEU 70 4.05 13 0.06 0.14 * ++ +++++++++ + peak 7651 Upper H LEU 70 - HB3 LEU 70 3.34 20 0.22 0.24 ++++++++++++++++++*+ peak 1461 Upper H LEU 70 - QD2 LEU 70 3.94 18 0.14 0.29 +++++++ ++++++++++ * peak 5062 Upper HA LEU 70 - QD1 LEU 70 3.36 20 0.30 0.50 +++++++*++++++++++++ peak 5056 Upper HA LEU 70 - QD2 LEU 70 3.03 8 0.10 0.32 + *+ +++ + + peak 5063 Upper HA LEU 70 - HB2 LYS 73 3.51 20 0.11 0.27 +++++++++++++++*++++ peak 8160 HA LEU 70 - HB3 LYS 73 Upper HA LEU 70 - HD2 LYS 73 4.11 9 0.03 0.20 + +++ ++ * ++ peak 11661 HA LEU 70 - HD3 LYS 73 Upper HA ILE 71 - QD2 LEU 74 4.51 6 0.02 0.08 + ++ * ++ peak 11347 Upper HA LYS 73 - HG3 LYS 73 3.76 7 0.05 0.47 + ++ * +++ peak 5128 Upper HA LYS 73 - HD2 LYS 73 3.59 8 0.08 0.44 *++ + + + ++ peak 5184 HA LYS 73 - HD3 LYS 73 Upper HG2 LYS 73 - H LEU 74 4.33 6 0.03 0.16 ++ *+ + + peak 7671 Upper H LEU 74 - QD TYR 76 5.39 11 0.03 0.10 + +++ *+ ++ +++ peak 10774 Upper HG LEU 74 - QD TYR 76 4.52 11 0.06 0.28 +++ + ++ ++ *+ + peak 4610 Upper HG LEU 74 - QE TYR 76 4.32 18 0.07 0.15 +*+++++++ + ++++++++ peak 4622 Upper HG2 LYS 77 - QE PHE 79 4.36 7 0.05 0.22 ++ + + ++ * peak 4656 Upper HD3 LYS 77 - QD2 LEU 127 4.52 16 0.11 0.28 ++++++*+ ++ ++ ++++ peak 11286 Upper HE3 LYS 77 - QE PHE 79 5.06 6 0.02 0.11 * ++++ + peak 10810 Upper HB VAL 78 - QE TYR 102 3.80 20 0.12 0.19 ++*+++++++++++++++++ peak 4625 Upper QG2 VAL 78 - QD PHE 79 4.39 20 0.09 0.16 +++++++++++++*++++++ peak 4648 Upper QG2 VAL 78 - QD TYR 102 4.59 11 0.04 0.13 ++ ++ + ++* ++ + peak 9875 Upper QD PHE 79 - QB ALA 124 4.16 9 0.03 0.13 *+ + + ++ +++ peak 4646 Upper HZ PHE 79 - HG LEU 127 4.18 8 0.03 0.10 + * ++ + +++ peak 4664 Upper HB2 LEU 80 - HB VAL 104 5.47 15 0.07 0.20 +++ *+ ++ +++++++ + peak 9918 Upper HB2 LEU 80 - H ARG 105 3.77 15 0.08 0.48 +++ +++++ +*+++++ peak 1697 H ARG 105 - HG3 ARG 105 Upper HB3 LEU 80 - H LEU 81 4.05 13 0.03 0.08 *++ +++ ++ ++ + ++ peak 506 Upper HG LEU 80 - HB2 LEU 82 4.81 16 0.07 0.43 + +++++++ *++ +++ ++ peak 9964 Upper HG LEU 80 - HG12 ILE 97 5.31 12 0.05 0.16 +++ + +++ ++++* peak 11495 HG2 LYS 96 - HG12 ILE 97 Upper HG LEU 80 - QG1 VAL 104 3.50 6 0.03 0.25 + + *+ ++ peak 11090 Upper QD1 LEU 80 - HB3 TYR 102 5.22 11 0.06 0.24 + +++* ++ ++ ++ peak 11694 Upper QD1 LEU 80 - QD TYR 102 5.16 19 0.09 0.16 +++++ +++++++*++++++ peak 9935 Upper QD1 LEU 80 - QG2 VAL 104 2.87 19 0.35 0.43 ++++++++++ +*+++++++ peak 11092 Upper HA LEU 81 - HZ PHE 120 4.47 14 0.06 0.17 +++ + ++++++* ++ + peak 4711 Upper HG LEU 81 - QG2 VAL 107 4.45 20 0.52 0.64 *+++++++++++++++++++ peak 11457 Upper HG LEU 81 - QG2 VAL 117 3.66 20 0.24 0.35 +++++++++++++++++*++ peak 11639 Upper HG LEU 81 - QE PHE 120 4.85 19 0.10 0.21 +*++++++++++++++ +++ peak 11385 Upper QD1 LEU 81 - H ILE 116 4.44 16 0.08 0.17 ++ ++*+++ +++ +++++ peak 10478 Upper QD1 LEU 81 - HZ PHE 120 4.04 17 0.06 0.12 *++ ++++++ ++++++ ++ peak 4716 Upper QD2 LEU 81 - H LEU 82 4.64 20 0.23 0.28 ++++++++++++++++*+++ peak 516 Upper QD2 LEU 81 - HB3 ARG 105 4.26 19 0.09 0.15 ++++++++++++++ ++++* peak 11634 Upper QD2 LEU 81 - QB ALA 113 3.03 16 0.05 0.09 ++ +*++++++ +++ +++ peak 10419 Upper H LEU 82 - HB3 LEU 82 3.58 20 0.09 0.11 ++++*+++++++++++++++ peak 1544 Upper H LEU 82 - QD2 LEU 82 3.83 19 0.18 0.25 ++++ +++++++++++++*+ peak 1546 Upper H LEU 82 - HA LYS 106 3.80 14 0.09 0.32 +++++ ++ * + ++ +++ peak 9974 Upper H LEU 82 - H VAL 107 4.76 20 0.11 0.18 +++++*++++++++++++++ peak 9984 Upper HB2 LEU 82 - HG LEU 82 2.40 20 0.20 0.26 +++++*++++++++++++++ peak 5574 Upper HB2 LEU 82 - QD2 LEU 82 3.13 12 0.02 0.05 +++ + + +++ + + * + peak 5581 Upper HB2 LEU 82 - H GLN 83 3.85 10 0.04 0.19 +++ *+ +++ + + peak 519 Upper HB2 LEU 82 - QG1 VAL 107 3.95 14 0.05 0.11 ++++ + + ++++ + *++ peak 11186 QG1 VAL 107 - HB ILE 116 Upper HB3 LEU 82 - HG3 LYS 106 6.20 15 0.06 0.15 + +++++++ +++ +*++ peak 9966 Upper HG LEU 82 - H GLN 83 4.59 20 0.21 0.34 ++++*+++++++++++++++ peak 7725 Upper HG LEU 82 - QG2 VAL 104 3.31 17 0.06 0.12 ++*++ ++++++++++++ peak 10973 Upper QD2 LEU 82 - H LYS 94 5.07 17 0.07 0.16 ++++ + ++* +++++++++ peak 9986 Upper H GLN 83 - HG3 GLN 83 4.51 20 0.40 0.42 +++++++*++++++++++++ peak 1553 Upper H GLN 83 - QG1 VAL 107 3.60 17 0.06 0.12 +++ +++*++++++ + +++ peak 523 Upper HA GLN 83 - QG2 VAL 107 4.10 13 0.03 0.09 +++++++ + +++*+ peak 10305 Upper HB3 GLN 83 - H VAL 107 4.03 19 0.07 0.15 ++++++++ ++++++++*++ peak 681 HG3 LYS 106 - H VAL 107 Upper HB3 GLN 83 - HB VAL 107 4.48 16 0.07 0.14 ++++++ ++ *++ + ++++ peak 10315 Upper HG3 GLN 83 - H THR 108 3.56 20 0.10 0.16 +++++*++++++++++++++ peak 688 HB VAL 107 - H THR 108 Upper HG3 GLN 83 - H ASP 109 3.43 20 0.66 0.73 +++++++*++++++++++++ peak 10352 Upper HE21 GLN 83 - HA ASP 84 4.56 20 0.07 0.10 +++++*++++++++++++++ peak 10027 Upper HE21 GLN 83 - QG2 THR 108 4.94 7 0.02 0.06 +++ + * + + peak 10334 Upper H ASP 84 - H THR 108 5.02 14 0.06 0.17 *++ + +++ + ++ ++ ++ peak 11403 Upper HA ASP 84 - QD2 LEU 90 3.95 20 0.17 0.29 ++++++++*+++++++++++ peak 10026 Upper H GLN 85 - QD2 LEU 90 4.72 20 0.26 0.32 ++++*+++++++++++++++ peak 10029 Upper HB2 GLN 85 - H ASP 86 3.67 19 0.13 0.36 +++++++++++++*+ ++++ peak 7737 Upper HG2 GLN 85 - H ASP 86 4.37 14 0.06 0.23 +++++ ++++ + +*++ peak 541 HG3 GLN 85 - H ASP 86 Upper H ASP 86 - HB2 ASP 86 3.35 15 0.22 0.34 ++ *+ ++ +++++++ ++ peak 1570 Upper HB2 ASP 86 - HB2 GLU 89 3.71 6 0.01 0.04 + * + + ++ peak 11301 HB2 ASP 86 - HB3 GLU 89 HB3 ASN 88 - HB2 GLU 89 Upper HB3 ASP 86 - H GLU 87 4.19 19 0.12 0.37 +++++ +++++*++++++++ peak 7743 Upper HA GLU 87 - HG2 GLU 87 3.05 14 0.12 0.20 ++++*+ + + + +++ + + peak 5722 HA GLU 87 - HG3 GLU 87 Upper HA GLU 87 - QD1 LEU 90 3.83 20 0.56 0.65 +++++++++++++++*++++ peak 11493 Upper HB3 GLU 87 - H ASN 88 3.65 18 0.31 0.45 ++++++ ++++++++++* + peak 551 Upper HB3 GLU 87 - QD2 LEU 90 3.52 11 0.05 0.17 + + ++ * + + +++ + peak 10055 HB3 GLU 98 - QG2 VAL 104 Upper HG2 GLU 87 - HB2 ASN 88 4.40 6 0.05 0.21 + + + + + * peak 11462 HG3 GLU 87 - HB2 ASN 88 Upper HG2 GLU 87 - QG2 THR 108 4.19 16 0.11 0.21 ++++++ +++ +++*+ + + peak 10326 Upper HG3 GLU 87 - H GLU 89 3.88 6 0.08 0.29 ++++ * + peak 6609 H GLU 111 - HG2 GLU 111 Upper HG3 GLU 87 - H GLU 89 3.89 15 0.20 0.44 ++++* ++++ + ++++ + peak 7872 HG2 GLU 111 - H GLU 112 Upper HA ASN 88 - HB2 GLU 91 3.61 20 0.39 0.46 ++++++++++++*+++++++ peak 8172 Upper HA ASN 88 - HB3 GLU 91 3.55 19 0.07 0.14 +++++*++++++++ +++++ peak 8174 Upper HA GLU 89 - HG2 GLU 89 3.02 8 0.03 0.11 ++ + *+ + + + peak 5749 HA GLU 89 - HG3 GLU 92 Upper HA GLU 89 - H LEU 90 3.32 20 0.22 0.24 +*++++++++++++++++++ peak 7752 Upper HA GLU 89 - H GLU 91 4.64 20 0.09 0.14 ++++++++++++++++++*+ peak 8177 Upper HA GLU 89 - H GLU 92 3.42 20 0.25 0.31 ++++++++++++++*+++++ peak 8178 Upper HA GLU 89 - HB3 GLU 92 3.80 20 0.56 0.67 +++++++++++++++*++++ peak 8181 Upper HG2 GLU 89 - H LEU 90 4.32 13 0.04 0.10 *++ ++ + + + +++ ++ peak 7755 Upper H LEU 90 - QD1 LEU 90 4.11 20 0.05 0.08 +++++++++++++++++*++ peak 1595 Upper H LEU 90 - QD2 LEU 90 4.11 20 0.11 0.15 ++++++++++++++*+++++ peak 1596 Upper HA LEU 90 - QD2 LEU 90 3.27 20 0.61 0.69 +++++++++++++++++*++ peak 5781 Upper HB2 LEU 90 - QD1 LEU 90 3.08 20 0.09 0.10 +++++++++++++++++*++ peak 5805 Upper HB3 LEU 90 - H GLU 91 3.80 20 0.13 0.16 +++++++++++++++++*++ peak 569 Upper HG LEU 90 - H LYS 94 4.23 20 0.63 0.72 +++++++++++++++++*++ peak 10096 Upper QD1 LEU 90 - HG3 GLU 91 4.59 20 0.18 0.30 ++++++++++++++*+++++ peak 11569 Upper QD1 LEU 90 - HA LYS 94 3.78 16 0.08 0.39 ++++++++ + +++ ++* + peak 10101 Upper QD1 LEU 90 - HE3 LYS 94 4.21 11 0.05 0.18 ++ * ++ +++ + + + peak 11307 HE3 LYS 94 - QG2 VAL 104 Upper QD1 LEU 90 - HE2 LYS 106 4.33 7 0.05 0.43 + + + + + * + peak 11572 QD1 LEU 90 - HE3 LYS 106 Upper QD2 LEU 90 - H LYS 106 4.61 20 0.18 0.32 +++++++++++++++++*++ peak 10279 Upper H GLU 91 - HB2 GLU 91 3.09 7 0.02 0.05 + + * + + ++ peak 1599 Upper H GLU 91 - HG2 GLU 91 3.90 20 0.38 0.53 ++++++++++++++*+++++ peak 1601 Upper H GLU 91 - HG3 GLU 91 3.75 20 0.16 0.25 ++*+++++++++++++++++ peak 1602 Upper HA GLU 91 - HB2 GLU 91 2.89 20 0.05 0.07 ++++++++++++++*+++++ peak 5819 Upper HA GLU 91 - H GLU 92 3.41 20 0.15 0.15 ++++++++++++++*+++++ peak 574 Upper HB2 GLU 91 - HG3 GLU 91 2.87 20 0.09 0.13 ++++++++++++++*+++++ peak 5828 Upper HA GLU 92 - H ARG 95 3.99 20 0.15 0.29 ++++++++*+++++++++++ peak 2159 Upper HB3 GLU 92 - HG2 GLU 92 2.41 20 0.23 0.27 ++++++++++++++*+++++ peak 5868 Upper HB3 GLU 92 - HG3 GLU 92 2.76 20 0.20 0.23 ++++++++++++++++++*+ peak 5864 Upper HB3 GLU 92 - H PHE 93 3.09 11 0.06 0.18 ++++ + + + * ++ + peak 582 Upper HG2 GLU 92 - H PHE 93 4.32 20 0.37 0.57 +++++++++++++++++++* peak 583 Upper HG3 GLU 92 - H PHE 93 4.47 15 0.14 0.37 + + ++ + +++++*+ +++ peak 584 Upper HA PHE 93 - HB2 LYS 96 3.35 11 0.20 0.46 +++ +* ++ ++++ peak 8208 Upper HA PHE 93 - HG3 LYS 96 4.88 14 0.12 0.30 +++++++ +*++ + ++ peak 11309 Upper HB3 PHE 93 - QG1 VAL 104 5.17 20 0.18 0.29 ++++++*+++++++++++++ peak 10235 Upper QE PHE 93 - HG12 ILE 97 4.19 12 0.05 0.13 ++++ * ++ + + ++ + peak 4678 Upper H LYS 94 - HG3 LYS 94 4.08 16 0.21 0.42 ++++++++ ++* + ++ ++ peak 1622 Upper HA LYS 94 - QG2 ILE 97 4.60 19 0.16 0.29 +++++++ *+++++++++++ peak 10103 Upper HA LYS 94 - HG12 ILE 97 6.20 7 0.02 0.11 + * + ++ ++ peak 10121 Upper HA LYS 94 - HG13 ILE 97 5.31 17 0.10 0.31 ++++++*+++ + ++++++ peak 10122 Upper HG3 LYS 94 - QD1 ILE 97 5.79 14 0.05 0.17 +++ +++ +++ + ++ *+ peak 10131 Upper H ARG 95 - HB3 ARG 95 3.09 20 0.43 0.46 ++++++++++*+++++++++ peak 1630 Upper HA ARG 95 - HG2 ARG 95 3.10 20 0.29 0.46 ++++++++*+++++++++++ peak 6019 Upper HA ARG 95 - H SER 99 4.28 13 0.05 0.13 +++ ++ *++++ + + + peak 8223 Upper HB2 ARG 95 - HG2 ARG 95 2.40 15 0.04 0.10 *+++++++ +++ + +++ peak 6027 Upper HB2 ARG 95 - HG3 ARG 95 2.93 20 0.08 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 20 0.18 0.25 ++++*+++++++++++++++ peak 607 Upper H LYS 96 - HB2 LYS 96 3.30 11 0.04 0.10 +++ ++ *+ ++++ peak 6081 Upper H LYS 96 - HG2 LYS 96 4.24 17 0.17 0.41 ++++++++ +++* ++ +++ peak 6101 Upper H LYS 96 - HG3 LYS 96 4.03 7 0.09 0.54 + ++ + + + * peak 6111 Upper H LYS 96 - H ILE 97 2.92 20 0.11 0.18 +++++++++++++++++++* peak 1939 Upper HA LYS 96 - HB2 LYS 96 2.78 7 0.02 0.18 + ++ + * + + peak 6073 Upper HA LYS 96 - HG2 LYS 96 3.46 7 0.02 0.08 + + * + + ++ peak 6075 Upper HA LYS 96 - HD2 LYS 96 3.16 9 0.18 0.46 + * + +++++ + peak 6078 HA LYS 96 - HD3 LYS 96 Upper HA LYS 96 - H ILE 97 3.49 20 0.08 0.08 ++*+++++++++++++++++ peak 7795 Upper HG2 LYS 96 - H ILE 97 4.46 12 0.14 0.27 +++ ++ ++ * ++++ peak 7798 Upper HG3 LYS 96 - H ILE 97 4.41 19 0.23 0.32 ++++++++*++++++++++ peak 7799 Upper HD2 LYS 96 - H ILE 97 4.26 18 0.25 0.37 +++++++ +++*++ +++++ peak 7801 HD3 LYS 96 - H ILE 97 Upper H ILE 97 - HG12 ILE 97 3.86 16 0.06 0.13 ++++++ + + +++ ++*++ peak 1649 Upper HA ILE 97 - QD1 ILE 97 3.74 17 0.06 0.10 +++ + +++*+++++++++ peak 6197 Upper HB ILE 97 - QD TYR 102 4.50 19 0.16 0.26 ++++++ +++++++*+++++ peak 4688 Upper QG2 ILE 97 - HB3 TYR 102 4.09 14 0.04 0.11 +++ * +++ ++ +++++ peak 10118 Upper QG2 ILE 97 - QG1 VAL 104 3.72 20 0.38 0.57 +++++++++++++++++*++ peak 10230 Upper H GLU 98 - HG2 GLU 98 4.03 11 0.09 0.28 + +++++ ++ + * + peak 1656 Upper H GLU 98 - HG3 GLU 98 3.93 16 0.14 0.34 ++ +++ ++++*++ ++++ peak 1657 Upper HB2 GLU 98 - QG2 VAL 104 3.99 19 0.12 0.29 ++++++++++ ++*++++++ peak 11404 Upper HB3 GLU 98 - HG3 GLU 98 2.83 6 0.03 0.11 + + ++ * + peak 6230 Upper HG2 GLU 98 - H SER 99 4.78 13 0.06 0.16 +*++ +++ ++++ + + peak 632 Upper QD TYR 102 - H GLU 103 4.50 20 0.06 0.10 +++*++++++++++++++++ peak 4699 Upper HA GLU 103 - QG1 VAL 104 5.11 20 0.21 0.33 ++++++++++++++*+++++ peak 10242 Upper HB3 GLU 103 - H VAL 104 3.58 18 0.15 0.39 +++*++ ++++++++++ ++ peak 660 Upper HG2 GLU 103 - H VAL 104 4.68 14 0.05 0.19 + * ++ + + +++++ +++ peak 7834 Upper HG2 GLU 103 - QE PHE 120 5.16 11 0.06 0.18 + ++++ + + +* + + peak 10207 Upper HG3 GLU 103 - H VAL 104 4.16 6 0.03 0.16 + * + + + + peak 7835 Upper H VAL 104 - QG1 VAL 104 3.23 20 0.32 0.47 ++++++++++++++*+++++ peak 1690 Upper HB VAL 104 - H ARG 105 4.34 11 0.04 0.12 + + +++ +++ + *+ peak 665 Upper QG2 VAL 104 - H ARG 105 3.38 20 0.19 0.36 ++++++++++++++*+++++ peak 667 Upper H ARG 105 - H LYS 106 4.46 10 0.02 0.05 + + ++ +++ + *+ peak 1948 Upper HB3 ARG 105 - H LYS 106 3.78 18 0.09 0.17 +++++*++++++ +++ +++ peak 671 HG2 ARG 105 - H LYS 106 Upper HB3 ARG 105 - QD1 ILE 116 3.60 18 0.07 0.12 ++++++++++++ ++* +++ peak 10500 HG2 ARG 105 - QD1 ILE 116 Upper HG3 ARG 105 - H LYS 106 3.78 18 0.12 0.17 +++++++++*++ +++ +++ peak 673 Upper HG3 ARG 105 - QD1 ILE 116 4.87 12 0.03 0.07 + +++ + ++ + + +*+ peak 11512 Upper H LYS 106 - HG2 LYS 106 4.15 6 0.01 0.06 +*++ + + peak 1704 Upper HA LYS 106 - QG2 VAL 107 5.09 20 0.34 0.35 ++++++++++++++*+++++ peak 10306 Upper HB2 LYS 106 - HB VAL 107 4.56 20 0.38 0.41 ++++++++++++++*+++++ peak 10316 HB3 LYS 106 - HB VAL 107 Upper HG3 LYS 106 - HE2 LYS 106 3.06 14 0.13 0.33 +++++ ++ ++++*++ peak 6530 HG3 LYS 106 - HE3 LYS 106 Upper H VAL 107 - QG2 VAL 107 3.64 20 0.35 0.37 ++++++++++++*+++++++ peak 6545 Upper HB VAL 107 - H THR 108 4.13 16 0.04 0.09 +++++++++ + +*++++ peak 7857 Upper QG1 VAL 107 - H ASP 109 4.21 20 0.18 0.27 +*++++++++++++++++++ peak 10355 Upper QG1 VAL 107 - HB2 GLU 112 4.05 20 0.18 0.24 +++++++++++++++++*++ peak 11063 QG1 VAL 107 - HB3 GLU 112 Upper QG1 VAL 107 - HG2 GLU 112 4.17 20 0.10 0.15 +++*++++++++++++++++ peak 11464 Upper HA THR 108 - H ASP 109 3.40 19 0.03 0.04 +++++ ++++++++++++*+ peak 692 Upper HB THR 108 - H ASP 109 3.48 20 0.57 0.70 +++++*++++++++++++++ peak 693 Upper QG2 THR 108 - H ASP 109 3.83 20 0.20 0.29 +++++++++++++++*++++ peak 694 Upper H ASP 109 - HB3 ASP 109 3.25 10 0.11 0.25 ++ + ++ +*++ + peak 1722 Upper HB2 ASP 109 - H ASP 110 3.53 20 0.41 0.51 ++++++++++++++++++*+ peak 697 Upper HB2 ASP 109 - HG2 GLU 112 4.62 10 0.07 0.22 +++ ++ * ++ ++ peak 10903 HB2 ASP 109 - HG3 GLU 112 Upper HB3 ASP 109 - HG2 GLU 112 4.85 9 0.06 0.20 + * ++ ++++ + peak 10904 HB3 ASP 109 - HG3 GLU 112 Upper H ASP 110 - HB2 ASP 110 3.58 6 0.01 0.06 * ++ ++ + peak 1725 Upper H ASP 110 - HB2 GLU 111 4.34 13 0.06 0.14 + ++ ++++*++ +++ peak 10365 H ASP 110 - HB2 GLU 112 Upper H ASP 110 - H GLU 112 3.60 20 0.32 0.51 +*++++++++++++++++++ peak 2180 Upper H ASP 110 - QB ALA 113 4.83 19 0.11 0.14 + ++++++++++++++*+++ peak 10367 Upper HB3 ASP 110 - H GLU 111 3.97 8 0.02 0.07 * + + ++ ++ + peak 7868 Upper HB3 ASP 110 - QB ALA 113 5.13 9 0.07 0.22 + +*+++ + + + peak 10384 Upper H GLU 111 - HB3 GLU 111 3.43 14 0.11 0.18 +*+ +++++++++++ peak 6603 Upper H GLU 111 - HG2 GLU 111 3.69 6 0.06 0.21 ++++ * + peak 1731 H GLU 111 - HG3 GLU 111 Upper HA GLU 111 - HB2 LEU 114 3.47 20 0.08 0.15 +*++++++++++++++++++ peak 8238 Upper HA GLU 111 - HB3 LEU 114 4.30 20 0.40 0.62 +*++++++++++++++++++ peak 8241 Upper HB2 GLU 111 - H GLU 112 3.59 10 0.09 0.31 + ++ + + + + *++ peak 7870 Upper HB3 GLU 111 - H GLU 112 3.43 14 0.17 0.33 +++ ++++*++++++ peak 706 Upper H GLU 112 - HG2 GLU 112 3.45 19 0.52 0.59 + ++++*+++++++++++++ peak 6645 H GLU 112 - HG3 GLU 112 Upper H GLU 112 - QB ALA 113 4.17 20 0.10 0.16 +++++*++++++++++++++ peak 10398 Upper HA GLU 112 - HG LEU 114 4.93 20 0.23 0.40 +*++++++++++++++++++ peak 11466 Upper HA GLU 112 - HB2 LYS 115 2.94 13 0.23 0.45 + ++++ + ++ +*+ + + peak 8246 Upper HA GLU 112 - HG3 LYS 115 5.13 7 0.08 0.25 ++ * + + + + peak 10460 Upper HA GLU 112 - HD2 LYS 115 3.43 6 0.01 0.10 + + + * + + peak 10461 HA GLU 112 - HD3 LYS 115 Upper HB3 GLU 112 - QG2 ILE 116 4.78 19 0.13 0.17 + ++++++++++++++*+++ peak 10490 QG2 ILE 116 - HG2 GLU 119 Upper H ALA 113 - HG12 ILE 116 4.26 13 0.14 0.26 + *+++ + ++ +++ + + peak 739 HG12 ILE 116 - H VAL 117 Upper H ALA 113 - QD1 ILE 116 3.60 20 0.37 0.40 ++++++++++++++++++*+ peak 741 QD1 ILE 116 - H VAL 117 Upper HA ALA 113 - QD1 ILE 116 3.94 16 0.04 0.10 + +++ ++++ +++ +++*+ peak 10416 Upper QB ALA 113 - H LYS 115 3.66 20 0.07 0.12 ++*+++++++++++++++++ peak 721 HB3 LEU 114 - H LYS 115 Upper HA LEU 114 - QG1 VAL 117 4.43 20 0.14 0.20 +*++++++++++++++++++ peak 10518 Upper HB3 LEU 114 - H LYS 115 3.91 11 0.05 0.12 *+ +++ ++ + + + + peak 7883 Upper H LYS 115 - HG2 LYS 115 3.40 7 0.16 0.48 ++ + + * + + peak 1753 Upper H LYS 115 - HG3 LYS 115 4.35 7 0.03 0.09 ++ + + + * + peak 1754 Upper H LYS 115 - HD2 LYS 115 4.03 7 0.11 0.32 *+ + + + + + peak 6759 H LYS 115 - HD3 LYS 115 Upper HA LYS 115 - HG2 LYS 115 3.51 19 0.11 0.18 +++++++++*++++ +++++ peak 6703 Upper HA LYS 115 - HD2 LYS 115 3.59 19 0.24 0.43 ++++++++++++++ +++*+ peak 6706 HA LYS 115 - HD3 LYS 115 Upper HA LYS 115 - HB2 ARG 118 3.70 20 0.40 0.49 ++++++++++++++*+++++ peak 8262 Upper HB2 LYS 115 - H VAL 117 4.30 20 0.48 0.67 ++*+++++++++++++++++ peak 10431 Upper HG2 LYS 115 - H ILE 116 3.30 13 0.24 0.40 + ++++ + ++ +++ + * peak 729 Upper H ILE 116 - HG12 ILE 116 3.30 11 0.02 0.05 + ++++ + ++ + * + peak 1763 Upper HA ILE 116 - H GLU 119 3.69 20 0.12 0.18 +++++++++++++++++*++ peak 2216 Upper HB ILE 116 - HG12 ILE 116 2.51 12 0.02 0.04 + ++++ + ++ ++ * + peak 6812 Upper HB ILE 116 - QD PHE 120 4.48 16 0.05 0.18 ++++ + + +++++++*++ peak 4706 Upper QD1 ILE 116 - HB2 GLU 119 4.40 20 0.27 0.38 +++++++++++++++++*++ peak 11201 Upper H VAL 117 - HG2 ARG 118 4.17 20 0.15 0.22 +++*++++++++++++++++ peak 10430 Upper HA VAL 117 - HB3 PHE 120 4.47 7 0.01 0.05 + +* ++ + + peak 8279 Upper QG1 VAL 117 - H ARG 118 3.50 20 0.24 0.38 ++++++++++++++++++*+ peak 746 Upper QG1 VAL 117 - QE MET 121 3.35 8 0.03 0.14 +++ + * +++ peak 10601 Upper QG2 VAL 117 - H ARG 118 3.28 19 0.18 0.28 ++++++++++++++++*+ + peak 745 Upper QG2 VAL 117 - HA ARG 118 4.48 20 0.75 0.80 ++++++++++++++++*+++ peak 10542 Upper HA ARG 118 - HB2 MET 121 4.53 13 0.04 0.14 + + + +*++++ ++ ++ peak 8283 Upper HB2 ARG 118 - H GLU 119 3.97 6 0.03 0.14 + + + ++* peak 749 Upper HB3 ARG 118 - H GLU 119 3.55 6 0.06 0.22 + + + ++* peak 10546 Upper HG2 ARG 118 - H GLU 119 4.41 10 0.03 0.11 ++ + * + +++ ++ peak 751 Upper HA GLU 119 - HG2 GLU 119 2.81 20 0.23 0.30 +++++++++++++++*++++ peak 6911 Upper HA GLU 119 - HG3 GLU 119 3.41 10 0.18 0.38 ++ + +* + ++ + + peak 6932 Upper HG2 GLU 119 - H PHE 120 3.91 20 0.20 0.32 +*++++++++++++++++++ peak 759 Upper HA PHE 120 - HG2 MET 121 4.27 18 0.12 0.20 ++++*++++++++++ +++ peak 8299 HA PHE 120 - HB3 LYS 123 Upper QD PHE 120 - HD2 LYS 123 4.24 15 0.03 0.09 ++++ +++*+++++ ++ peak 4704 Upper H MET 121 - HG2 MET 121 3.93 9 0.06 0.30 +++ + + + *++ peak 1797 Upper HA MET 121 - QE MET 121 3.52 20 0.50 0.67 ++++++++++*+++++++++ peak 7021 Upper H GLN 122 - HG3 GLN 122 3.98 10 0.07 0.36 + + ++++ + *++ peak 7059 Upper HA GLN 122 - HG2 GLN 122 3.70 10 0.03 0.11 + + ++++ + *++ peak 7031 Upper HA GLN 122 - H ALA 124 4.57 18 0.11 0.24 ++*++++++ ++ +++++++ peak 8307 Upper HG2 GLN 122 - H LYS 123 4.16 8 0.02 0.06 + * +++ +++ peak 7933 Upper H LYS 123 - HB3 LYS 123 3.53 19 0.06 0.08 ++++++++*++++++ ++++ peak 1811 Upper H LYS 123 - HD2 LYS 123 4.45 20 0.16 0.22 ++++++++++++++++*+++ peak 1814 Upper H LYS 123 - HD3 LYS 123 4.25 11 0.03 0.16 + ++++ ++ + *+ + peak 1815 Upper HA LYS 123 - HB2 LYS 123 2.79 19 0.22 0.23 +++++++++++++++ *+++ peak 7069 Upper HA LYS 123 - HG3 LYS 123 3.34 17 0.07 0.14 +++++*+++ +++++ +++ peak 7072 Upper HA LYS 123 - HD2 LYS 123 3.56 20 0.57 0.66 +++++++++++++++*++++ peak 7073 Upper HB2 LYS 123 - HD2 LYS 123 2.40 19 0.45 0.50 +++++*+++++++++ ++++ peak 7083 Upper HB2 LYS 123 - HD3 LYS 123 2.88 19 0.11 0.14 +++++++++++++++ ++*+ peak 7084 Upper HB2 LYS 123 - HE2 LYS 123 4.03 19 0.11 0.19 ++++++++++++++* ++++ peak 7086 HB2 LYS 123 - HE3 LYS 123 Upper HB3 LYS 123 - HD3 LYS 123 3.07 20 0.22 0.71 +++++++++++++++*++++ peak 7130 Upper HG2 LYS 123 - HD3 LYS 123 2.91 20 0.04 0.05 *+++++++++++++++++++ peak 7104 Upper HG3 LYS 123 - HD2 LYS 123 2.75 20 0.21 0.21 *+++++++++++++++++++ peak 7122 Upper HG3 LYS 123 - HE2 LYS 123 2.69 17 0.03 0.07 +++++++++++++ *+++ peak 7152 HG3 LYS 123 - HE3 LYS 123 Upper HA ALA 124 - HB3 LEU 127 4.43 11 0.03 0.14 +++ +++ + * +++ peak 8322 Upper HA2 GLY 125 - H LEU 127 3.95 7 0.02 0.12 + ++ *+ ++ peak 2255 HA3 GLY 125 - H LEU 127 Upper HA2 GLY 125 - HB3 GLU 128 4.03 9 0.06 0.38 ++ + + + *+++ peak 8329 Upper H SER 126 - H LEU 127 2.53 7 0.02 0.08 +++ + + * + peak 800 Upper HB2 SER 126 - H GLU 128 4.92 7 0.03 0.13 + + *+ + ++ peak 10638 HB3 SER 126 - H GLU 128 Upper HB2 LEU 127 - QD2 LEU 127 3.15 19 0.03 0.04 *+++++++++++++ +++++ peak 7193 Upper HB3 LEU 127 - H GLU 128 3.99 8 0.04 0.18 + + *++ + + + peak 807 Upper QD2 LEU 127 - H GLU 128 4.25 18 0.07 0.22 +++++++++ ++++*++ ++ peak 809 Upper H GLU 128 - HB3 GLU 128 3.23 9 0.11 0.37 ++ + + + + *+ + peak 1838 Upper H GLU 128 - HG2 GLU 128 3.40 11 0.12 0.26 ++ + * + ++ + + ++ peak 1840 H GLU 128 - HG3 GLU 128 VdW CG2 ILE 3 - CD1 ILE 3 3.00 10 0.17 0.27 + + ++*++ + ++ VdW HB2 LEU 4 - CG2 VAL 78 2.60 8 0.16 0.31 +* + ++ + ++ VdW O LEU 4 - HA VAL 78 2.30 17 0.28 0.43 +++ +++++++ + ++++*+ VdW CG2 ILE 5 - CD1 ILE 5 3.00 9 0.19 0.27 + +++ ++ + + * VdW O ILE 5 - N ILE 56 2.75 14 0.24 0.35 +++ +*+ +++++ +++ VdW CD1 LEU 6 - HG LEU 64 2.60 13 0.20 0.34 ++* +++ + +++++ + VdW CG2 ILE 7 - C ILE 7 2.90 10 0.21 0.28 + + * + + + + +++ VdW CG1 ILE 7 - HB3 LEU 81 2.60 16 0.32 0.51 +++++ + +++++*+++ + VdW HG12 ILE 7 - HB3 LEU 81 2.00 11 0.16 0.42 + ++ + ++ ++* + + VdW HG13 ILE 7 - HB3 LEU 81 2.00 8 0.22 0.44 + + + + * +++ VdW ND2 ASN 11 - HB2 GLU 13 2.45 12 0.17 0.33 ++ ++++++++ * + VdW HA LEU 14 - CD1 LEU 14 2.60 20 0.33 0.37 ++++*+++++++++++++++ VdW H ILE 15 - HG12 ILE 15 1.95 15 0.18 0.27 ++++* + ++++++++ + VdW N LYS 16 - CG LYS 16 2.85 6 0.18 0.21 + + + +* + VdW H LYS 16 - CG LYS 16 2.55 19 0.37 0.42 ++++*+++ +++++++++++ VdW H LYS 16 - HG2 LYS 16 1.95 19 0.28 0.34 ++++++++ +++++++++*+ VdW O LYS 16 - HG2 LYS 20 2.30 8 0.15 0.35 + + ++* + + + VdW O LYS 20 - N GLU 23 2.75 15 0.25 0.43 ++++ + ++ ++++++ +* VdW N GLN 25 - NE2 GLN 25 2.90 7 0.13 0.38 + + * + + + + VdW CZ TYR 27 - HG2 LYS 53 2.60 7 0.16 0.46 +++ +* + + VdW CZ TYR 27 - HG2 MET 121 2.60 6 0.13 0.30 ++ + + *+ VdW CG1 VAL 29 - C VAL 29 2.90 14 0.22 0.30 + +++ *++ ++++ ++ + VdW HG12 VAL 32 - N LEU 38 2.45 6 0.10 0.31 ++ * + + + VdW O SER 35 - HG3 LYS 39 2.30 6 0.11 0.33 +*+ + + + VdW O ASP 36 - HB2 LYS 40 2.30 12 0.20 0.28 ++ +++ +++ + + +* VdW HG LEU 38 - C LEU 38 2.50 20 0.41 0.42 ++*+++++++++++++++++ VdW HG LEU 38 - N LYS 39 2.45 18 0.23 0.29 +++++ ++++++++++++ * VdW CD1 LEU 38 - N MET 67 3.05 13 0.23 0.35 +++++ + + ++ +*++ VdW H LYS 39 - HG3 LYS 39 1.95 11 0.18 0.35 ++++ + + + * +++ VdW HG2 LYS 39 - C LYS 39 2.50 9 0.16 0.42 + + *++ + + ++ VdW HG3 GLU 41 - N MET 42 2.45 12 0.24 0.38 + ++ + +++*+++ + VdW CD GLU 41 - SD MET 67 3.30 6 0.08 0.37 + * ++ + + VdW HA MET 42 - SD MET 42 2.80 7 0.10 0.31 ++ + +*+ + VdW O LYS 43 - N GLU 47 2.75 11 0.22 0.43 ++++ + + ++ ++* VdW HA ILE 56 - CD1 ILE 56 2.60 8 0.16 0.26 * + + ++ ++ + VdW N ILE 57 - CG1 ILE 57 2.85 6 0.18 0.24 * + + ++ + VdW CG2 ILE 57 - CD1 ILE 57 3.00 6 0.12 0.30 + + * + ++ VdW OG SER 58 - HB2 LEU 63 2.30 15 0.26 0.58 +++ ++++++ ++++* + VdW HG SER 58 - HB2 LEU 63 2.00 10 0.19 0.41 + * ++ + + +++ + VdW HG3 GLN 62 - H LEU 63 1.95 6 0.09 0.27 + + * + + + VdW CD2 LEU 64 - C LEU 64 3.10 15 0.30 0.71 + + + +++++*++++ ++ VdW CD2 LEU 64 - N LYS 65 3.05 16 0.45 0.58 +++++ +++* + +++++ + VdW CD2 LEU 64 - HZ PHE 93 2.60 7 0.15 0.27 +++ + * ++ VdW HD21 LEU 64 - N LYS 65 2.45 10 0.19 0.41 ++ + ++ * ++ ++ VdW HD21 LEU 64 - CA LYS 65 2.60 6 0.08 0.28 + ++ * ++ VdW HD22 LEU 64 - N LYS 65 2.45 9 0.15 0.37 + +++++ +* + VdW HD23 LEU 64 - N LYS 65 2.45 10 0.16 0.40 ++ + + +++ + * + VdW O LEU 64 - HG LEU 68 2.30 20 0.44 0.56 +++++++++*++++++++++ VdW CG1 VAL 78 - C VAL 78 2.90 17 0.23 0.26 +++++ ++++++ ++ +*++ VdW HG LEU 80 - HG22 VAL 104 2.00 10 0.16 0.38 + + +++ * ++ ++ VdW CD2 LEU 80 - CG2 ILE 97 3.20 17 0.25 0.36 +++ +++++ ++*++++++ VdW CD2 LEU 81 - HB ILE 116 2.60 8 0.17 0.27 ++ + * + ++ + VdW O LEU 82 - HG11 VAL 107 2.30 6 0.09 0.26 *+ ++ + + VdW CA GLN 83 - O VAL 107 2.90 17 0.25 0.34 +++++* +++++++++ ++ VdW HA GLN 83 - O VAL 107 2.30 20 0.49 0.56 ++++++*+++++++++++++ VdW HB2 GLN 83 - CG1 VAL 107 2.60 6 0.17 0.28 + + + + *+ VdW CG GLN 83 - O VAL 107 2.90 17 0.26 0.34 +++*+++++++++++++ VdW CB ASP 84 - HB2 LEU 90 2.60 10 0.19 0.28 * ++ +++ ++ + + VdW HB3 ASP 84 - HB2 LEU 90 2.00 14 0.21 0.35 ++++ + +++*+ ++ ++ VdW H GLU 87 - CG GLU 87 2.55 20 0.33 0.38 ++++++++++++++++*+++ VdW O GLU 87 - N GLU 91 2.75 20 0.28 0.35 +++++++++++++++++*++ VdW O GLU 87 - H GLU 91 1.80 20 0.29 0.33 +++++++++++++++++*++ VdW CD1 LEU 90 - C LEU 90 3.10 19 0.28 0.35 +++*++ +++++++++++++ VdW O GLU 91 - HG3 ARG 95 2.30 15 0.25 0.46 ++++++*+ +++ ++++ VdW CG LYS 94 - C LYS 94 2.90 7 0.15 0.24 ++ * +++ + VdW CG LYS 94 - N ARG 95 3.05 6 0.14 0.38 + * ++ ++ VdW H ARG 95 - CG ARG 95 2.55 11 0.21 0.35 + + + +++++++* VdW H ARG 95 - HG3 ARG 95 1.95 13 0.20 0.32 + +++++ +++ + ++* VdW HG21 ILE 97 - O ILE 97 2.30 10 0.12 0.28 ++ ++ +* ++ + + VdW CG1 VAL 104 - C VAL 104 2.90 19 0.25 0.30 ++++++*+++++++ +++++ VdW CG2 VAL 107 - N ALA 113 3.05 12 0.19 0.26 * +++++++ + +++ VdW O ASP 110 - HG LEU 114 2.30 12 0.22 0.50 +* + + ++++++ + + VdW O ALA 113 - HG23 VAL 117 2.30 7 0.14 0.42 +* + + ++ + VdW CG LYS 115 - C LYS 115 2.90 7 0.07 0.22 ++ + * + + + VdW O LYS 115 - HG2 ARG 118 2.30 6 0.12 0.43 + * + +++ VdW H ILE 116 - CG1 ILE 116 2.55 18 0.25 0.29 +*+++++++ ++++++ +++ VdW CA ILE 116 - HD11 ILE 116 2.60 6 0.07 0.28 + *+ + ++ VdW CA ILE 116 - HD13 ILE 116 2.60 9 0.11 0.30 + +* ++ + + ++ VdW HA ARG 118 - CE MET 121 2.60 8 0.17 0.40 + + +++ ++* VdW CB ARG 118 - HE ARG 118 2.55 7 0.10 0.27 + + * + + + + VdW O GLU 119 - HG2 GLN 122 2.30 6 0.10 0.29 + + ++ +* VdW HB2 MET 121 - CE MET 121 2.60 8 0.15 0.50 + + ++ ++ +* VdW HB2 MET 121 - HE2 MET 121 2.00 6 0.12 0.37 + +++ * + Angle PSI ASN 8 115.90 155.90 20 12.29 13.93 ++++++++++++++++*+++ Angle PHI THR 9 -122.60 -78.40 20 10.44 14.53 ++++++++++++++++++*+ Angle PSI VAL 32 118.40 167.40 12 5.23 9.75 + + + + + ++ +*+++ Ori 1 H ASN 10 - N ASN 10 2.34 16 0.40 0.91 ++ +++++ ++*++++ + + Ori 1 H ASN 11 - N ASN 11 -3.01 14 0.34 0.59 ++*++ +++ + + +++ + Ori 2 H GLU 21 - N GLU 21 -8.42 16 0.39 1.04 +++ + + ++* ++++++++ Ori 1 H GLY 26 - N GLY 26 -6.15 6 0.12 0.54 + + +* ++ Ori 2 H ARG 30 - N ARG 30 4.56 10 0.21 0.90 ++++ + + + + +* Ori 1 H ASP 34 - N ASP 34 12.82 20 1.02 1.60 +++++++*++++++++++++ Ori 2 H LYS 43 - N LYS 43 -12.25 8 0.20 0.59 ++ + + + * + + Ori 2 H LYS 53 - N LYS 53 7.35 13 0.46 1.09 +++++ ++ ++ + + + * Ori 2 H ILE 54 - N ILE 54 -1.50 7 0.24 1.34 *+++ + + + Ori 2 H ASP 60 - N ASP 60 0.19 13 0.29 0.86 +++ +++++++ + + * Ori 1 H LEU 63 - N LEU 63 0.62 19 0.83 1.42 +++++*++++ +++++++++ Ori 1 H LYS 73 - N LYS 73 2.89 15 0.35 0.71 ++*++ ++ + ++++++ + Ori 2 H GLN 85 - N GLN 85 -0.63 10 0.30 0.86 * ++ + + ++++ + Ori 1 H ASP 86 - N ASP 86 3.22 7 0.24 1.02 ++ + * + + + Ori 2 H ASP 86 - N ASP 86 4.04 19 0.86 1.42 ++++++++++++++*++++ Ori 2 H GLU 89 - N GLU 89 -7.85 10 0.28 0.84 + ++ + * + + + ++ Ori 1 H GLU 92 - N GLU 92 5.79 14 0.36 0.80 ++ ++++++ *+ +++ + Ori 1 H LYS 94 - N LYS 94 7.83 10 0.31 1.19 + + *+++ + + + + Ori 1 H LYS 106 - N LYS 106 -5.46 7 0.15 0.52 *++ + + + + Ori 2 H ALA 124 - N ALA 124 -16.18 20 0.93 1.21 +++++++*++++++++++++ 591 violated distance restraints. 83 violated van der Waals restraints. 3 violated angle restraints. 20 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.969 +/- 0.001 (0.966..0.972, best in conformer 7) Q = rms(Dcalc-Dobs)/rms(Dobs): 21.629 +/- 0.496 % (20.981..22.706) Q normalized by tensor : 19.264 +/- 0.567 % (18.512..20.639) Alignment tensor magnitude : 5.799 +/- 2.801 Hz (6.187..6.623, best 6.435; input 6.435) Alignment tensor rhombicity : 0.617 +/- 0.022 (0.561..0.651, best 0.610; input 0.610) Orientation 2: Correlation coefficient : 0.964 +/- 0.002 (0.962..0.967, best in conformer 2) Q = rms(Dcalc-Dobs)/rms(Dobs): 24.735 +/- 0.611 % (23.799..25.772) Q normalized by tensor : 20.647 +/- 0.625 % (19.430..21.729) Alignment tensor magnitude : -6.751 +/- 0.081 Hz (-6.631..-6.932, best -6.727; input -6.727) Alignment tensor rhombicity : 0.340 +/- 0.025 (0.292..0.388, best 0.339; input 0.339) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.38 +/- 0.08 A (0.27..0.59 A; 20 structures) Average heavy atom RMSD to mean : 0.98 +/- 0.10 A (0.85..1.27 A; 20 structures)