Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 38.84 426 0.0226 1.01 53 48.6 0.53 2 1.0221 6.91 17 0.2279 2.00 2 38.92 413 0.0227 1.03 57 47.8 0.52 2 0.9603 7.67 16 0.2093 1.30 3 40.25 409 0.0220 0.90 57 52.5 0.47 4 1.0950 7.71 22 0.2374 1.86 4 40.10 419 0.0228 1.00 46 47.4 0.64 4 1.1260 7.42 20 0.2336 1.68 5 41.73 410 0.0222 0.99 53 52.3 0.45 2 1.0804 9.48 14 0.1758 0.98 6 41.71 420 0.0228 1.05 61 50.1 0.50 2 1.0563 7.41 23 0.3086 2.34 7 41.25 444 0.0228 1.00 53 49.1 0.61 2 1.1796 9.61 15 0.2109 1.62 8 42.17 441 0.0230 1.10 51 50.6 0.66 3 1.0675 7.63 19 0.1924 1.22 9 41.67 443 0.0228 1.02 55 53.4 0.59 2 1.0469 7.34 18 0.2056 1.16 10 41.68 415 0.0220 0.98 59 52.1 0.50 4 1.0572 6.83 26 0.3001 2.22 11 42.91 417 0.0225 1.02 55 56.0 0.54 3 1.2745 8.87 12 0.2736 2.92 12 41.84 425 0.0237 1.06 57 48.3 0.50 3 1.3267 9.98 19 0.2370 1.95 13 40.61 423 0.0231 1.03 48 49.1 0.50 3 1.1298 7.69 24 0.2581 1.59 14 42.30 424 0.0219 1.00 61 56.5 0.51 2 1.1382 7.82 14 0.1874 1.90 15 41.83 427 0.0221 1.03 58 56.5 0.66 2 1.0849 8.74 15 0.2227 1.71 16 43.14 434 0.0239 1.19 54 50.7 0.55 2 1.0590 7.29 20 0.2149 1.35 17 42.15 414 0.0224 1.02 55 51.2 0.66 3 1.0191 7.54 22 0.2933 2.48 18 42.69 424 0.0230 0.96 58 52.9 0.68 3 1.2285 9.29 16 0.2388 1.39 19 42.39 447 0.0235 0.97 57 49.4 0.51 4 1.2032 7.99 17 0.2667 1.78 20 43.13 457 0.0230 1.00 64 49.7 0.66 3 1.2034 9.55 21 0.3025 1.66 Ave 41.56 427 0.0227 1.02 56 51.2 0.56 3 1.1179 8.14 19 0.2398 1.76 +/- 1.21 13 0.0005 0.06 4 2.7 0.07 1 0.0907 0.96 4 0.0390 0.47 Min 38.84 409 0.0219 0.90 46 47.4 0.45 2 0.9603 6.83 12 0.1758 0.98 Max 43.14 457 0.0239 1.19 64 56.5 0.68 4 1.3267 9.98 26 0.3086 2.92 Cut 0.02 0.20 5.00 0.20 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 MET 1 - QD2 LEU 38 3.40 8 0.03 0.18 ++ +*+ + ++ peak 9385 HB3 GLU 37 - QD2 LEU 38 QD2 LEU 38 - HB2 MET 42 QD2 LEU 38 - HG3 GLU 66 QD2 LEU 38 - HB2 GLN 85 QD2 LEU 38 - HB2 GLU 98 Upper HG2 MET 1 - HG LEU 38 4.34 12 0.05 0.15 + + ++++ ++ *+++ peak 10518 HG LEU 38 - HG2 GLN 62 HG LEU 38 - HG3 GLN 62 HG LEU 38 - HG3 MET 67 HG LEU 38 - HG2 GLN 85 HG LEU 38 - HG3 GLN 85 HG LEU 38 - HB2 ASP 110 HA LEU 114 - QG1 VAL 117 Upper HB ILE 3 - QE PHE 93 3.88 11 0.06 0.24 ++ + + +++++* + peak 4584 HB2 LEU 64 - QE PHE 93 QE PHE 93 - HB ILE 97 QE PHE 93 - HG2 ARG 105 QD TYR 27 - HG2 LYS 53 Upper HB ILE 3 - QD TYR 102 3.87 20 0.19 0.32 ++++++++++++*+++++++ peak 2081 HG12 ILE 5 - QD TYR 102 HB3 GLN 28 - QD TYR 102 HB ILE 97 - QD TYR 102 HA GLN 62 - H LEU 64 Upper HG12 ILE 3 - QE TYR 76 3.75 10 0.05 0.21 +++* ++ + +++ peak 9014 HG12 ILE 3 - QE TYR 102 HG LEU 55 - QE TYR 102 QE TYR 76 - HB VAL 78 HB VAL 78 - QE TYR 102 QD1 ILE 3 - HA LEU 38 QD1 ILE 3 - HA LEU 64 QD1 ILE 3 - HA MET 121 QD1 ILE 3 - HA GLU 128 Upper QD1 ILE 3 - H LEU 4 4.58 7 0.03 0.10 +++ + + * + peak 7 H LEU 4 - QD1 LEU 38 Upper QD1 ILE 3 - HA GLU 66 4.56 19 0.17 0.27 ++++ ++*++++++++++++ peak 11075 QD1 ILE 3 - HA GLU 87 QD1 ILE 3 - HA GLU 92 QD1 ILE 3 - HA LYS 123 QD1 ILE 3 - HB2 SER 126 QD1 ILE 3 - HB3 SER 126 QD1 LEU 68 - HG12 ILE 71 Upper QD1 ILE 3 - QE TYR 76 4.11 14 0.05 0.13 +++ +++ +++++ *++ peak 10096 QD1 ILE 3 - QD PHE 79 QD1 ILE 3 - QE TYR 102 HG LEU 64 - H LYS 94 HD3 LYS 65 - H LYS 94 HG LEU 90 - H LYS 94 Upper H LEU 4 - QD1 LEU 4 3.85 8 0.06 0.20 + ++++ *+ + peak 1033 H LEU 4 - QD1 ILE 54 Upper H LEU 4 - QD2 LEU 4 3.89 12 0.09 0.31 +++ ++*+ ++ +++ peak 1034 H LEU 4 - QD1 LEU 55 Upper H LEU 4 - QG1 VAL 78 3.05 20 0.39 0.49 +++*++++++++++++++++ peak 8046 QG1 VAL 78 - H LEU 81 HB3 LYS 40 - HA LYS 44 HB3 LYS 40 - HA LYS 96 Upper HA LEU 4 - QD1 LEU 4 3.87 6 0.01 0.05 + +++ +* peak 2389 Upper HA LEU 4 - HD2 LYS 17 3.52 13 0.07 0.19 +++ + ++++* + + ++ peak 7989 HA LEU 4 - HB ILE 54 HA LEU 4 - HB ILE 56 HA LYS 16 - HB2 LYS 19 Upper HB2 LEU 4 - HB2 TYR 76 4.44 8 0.02 0.10 +*++ ++++ peak 9240 HB3 LEU 4 - HB2 TYR 76 HA GLN 28 - QG1 VAL 32 HA GLN 28 - QG2 VAL 104 Upper HB2 LEU 4 - QD TYR 76 3.75 7 0.03 0.27 + *+ + +++ peak 9437 HB3 LEU 4 - QD TYR 76 HG LEU 4 - QD TYR 76 HE3 LYS 2 - QD2 LEU 45 Upper HB2 LEU 4 - QE TYR 76 3.31 10 0.06 0.15 + + + ++ +++* + peak 11463 HB2 LEU 4 - QE TYR 102 HB3 LEU 4 - QE TYR 76 HB3 LEU 4 - QE TYR 102 HG12 ILE 56 - QE TYR 76 HD2 LYS 65 - HA GLU 112 HD3 LYS 65 - HA GLU 112 HA GLU 112 - HG LEU 114 HA GLU 112 - HD2 LYS 115 HA GLU 112 - HD3 LYS 115 Upper QD1 LEU 4 - H ILE 5 4.38 9 0.09 0.25 + +++* + ++ + peak 7313 Upper QD1 LEU 4 - H LEU 55 4.17 10 0.05 0.17 ++ + + * + ++++ peak 330 QD1 ILE 5 - H LEU 55 QG1 VAL 22 - H LEU 55 QD1 ILE 54 - H LEU 55 Upper QD1 LEU 4 - HG3 MET 67 4.08 7 0.03 0.18 * + + + + + + peak 9581 QD2 LEU 4 - HG3 MET 67 QD1 ILE 56 - HG3 MET 67 HG3 MET 67 - QD1 ILE 71 H ILE 7 - QD1 ILE 57 Upper QD1 LEU 4 - QE TYR 76 2.96 19 0.12 0.22 +++++++++*+++++++++ peak 4662 QD1 LEU 4 - QE TYR 102 QD1 ILE 5 - QE TYR 102 HG13 ILE 15 - QE TYR 76 QD1 ILE 54 - QE TYR 102 QD1 ILE 71 - QE TYR 76 QG2 ILE 3 - QD PHE 79 Upper QD2 LEU 4 - H TYR 102 3.67 6 0.03 0.15 +* + + ++ peak 8262 QD1 LEU 55 - H TYR 102 QG2 ILE 56 - H TYR 102 QG2 ILE 97 - H TYR 102 HB2 LEU 64 - HA LYS 115 HB ILE 97 - HA LYS 115 HA LYS 115 - HB2 ARG 118 Upper QD2 LEU 4 - HB3 TYR 102 3.61 6 0.02 0.12 * +++ ++ peak 9429 QG2 ILE 97 - HB3 TYR 102 HG LEU 4 - QE MET 42 HB3 LEU 38 - QE MET 42 QE MET 42 - HB2 LEU 74 Upper HB ILE 5 - HG LEU 6 3.57 14 0.14 0.33 + ++++ ++ ++*++ + + peak 11537 HG LEU 6 - HD2 LYS 49 HG LEU 6 - HD3 LYS 49 HG LEU 6 - HG LEU 64 Upper QG2 ILE 5 - HA ILE 7 3.76 10 0.03 0.11 ++ ++ +++++ * peak 11585 HG13 ILE 5 - HA ILE 7 HA ILE 7 - QG2 THR 9 HA ILE 7 - QG2 ILE 15 HA ILE 7 - QG2 ILE 57 HA ILE 7 - HG13 ILE 57 QG2 ILE 7 - HA THR 9 HA THR 9 - QG2 ILE 18 HA THR 9 - HG13 ILE 18 HA THR 9 - QD1 LEU 63 Upper QG2 ILE 5 - HB2 LYS 17 3.30 12 0.06 0.32 +++ ++ + * +++++ peak 11032 HG13 ILE 5 - HB2 LYS 17 QD1 LEU 14 - HB2 LYS 17 QG2 ILE 15 - HB2 LYS 17 HB2 LYS 17 - QG2 VAL 22 HB2 LYS 17 - QG2 ILE 57 HE2 LYS 19 - QG2 ILE 57 HE3 LYS 19 - QG2 ILE 57 Upper QG2 ILE 5 - HG13 ILE 18 3.22 12 0.06 0.21 ++ *+ +++ + +++ + peak 2107 HG13 ILE 5 - HG13 ILE 18 QD1 LEU 14 - HG13 ILE 18 QG2 ILE 15 - HG13 ILE 18 HG13 ILE 18 - QG2 VAL 22 HG13 ILE 18 - QG2 ILE 57 HA GLU 66 - H GLU 69 H GLU 69 - HA GLU 92 H GLU 69 - HA LYS 123 Upper QG2 ILE 5 - HA LEU 55 2.93 13 0.08 0.18 + + ++ +++ +*+ ++ + peak 8246 HB3 LYS 65 - HA GLU 112 HA GLU 112 - HB2 LYS 115 HA GLU 112 - HB3 LYS 115 Upper QG2 ILE 5 - QE PHE 79 4.44 16 0.07 0.25 +++ +++ + ++* ++++++ peak 10752 HG13 ILE 5 - QE PHE 79 QD2 LEU 74 - QE PHE 79 HD21 ASN 8 - HA ILE 71 Upper QG2 ILE 5 - H PHE 120 4.22 14 0.13 0.40 + ++ +++++ +++ + +* peak 9678 HG13 ILE 5 - H PHE 120 QG2 ILE 15 - H PHE 120 QG2 VAL 22 - H PHE 120 QG2 VAL 117 - H PHE 120 HG3 GLU 37 - HG LEU 63 HB2 ASN 50 - HG LEU 63 HB3 ASN 50 - HG LEU 63 HE3 LYS 53 - HG LEU 63 Upper QG2 ILE 5 - H MET 121 3.62 7 0.03 0.20 + ++ + ++ * peak 9317 HG13 ILE 5 - H MET 121 QG2 ILE 15 - H MET 121 QG2 VAL 22 - H MET 121 QG2 VAL 117 - H MET 121 H ASP 34 - HB2 GLU 37 Upper HG12 ILE 5 - H LEU 14 3.34 14 0.07 0.16 +++++ ++++ *++ + + peak 1090 H LEU 14 - HB2 LEU 14 H LEU 14 - HB ILE 18 H LEU 14 - QE MET 121 Upper HG12 ILE 5 - QG1 VAL 117 3.31 13 0.14 0.61 +++ +*+ +++ +++ + peak 10510 HB ILE 18 - QG1 VAL 117 QG1 VAL 117 - HB2 ARG 118 QG1 VAL 117 - QE MET 121 Upper HG13 ILE 5 - HB ILE 7 3.83 10 0.05 0.19 + +++ ++ + ++* peak 9401 HG13 ILE 5 - HB ILE 15 HB ILE 15 - HG13 ILE 57 HG13 ILE 5 - HB3 LYS 17 HG13 ILE 57 - HB2 LEU 81 HG13 ILE 5 - HG2 MET 121 HG13 ILE 57 - HG2 MET 121 QG2 ILE 7 - HG3 GLU 41 HG3 GLU 41 - QD1 LEU 45 HG3 GLU 41 - QG2 ILE 54 HG3 GLU 41 - QD1 LEU 63 Upper QD1 ILE 5 - HB3 LEU 14 3.65 12 0.04 0.14 *++ + + + + +++++ peak 11330 HG2 ARG 30 - QD1 ILE 54 HD2 LYS 53 - QD1 ILE 54 Upper QD1 ILE 5 - HG LEU 14 3.65 8 0.02 0.08 + ++ * ++++ peak 11651 HG LEU 14 - HG13 ILE 15 HG LEU 14 - QD1 ILE 18 HG LEU 14 - QD1 ILE 54 Upper QD1 ILE 5 - H ILE 54 4.05 15 0.10 0.27 +++ + ++ +++ ++++*+ peak 4404 H ILE 54 - QD1 ILE 54 Upper QD1 ILE 5 - QD TYR 102 3.74 8 0.02 0.13 + ++ *++ + + peak 9003 QD1 ILE 54 - QD TYR 102 QG1 VAL 78 - QD TYR 102 HB ILE 3 - H ILE 54 Upper QD1 ILE 5 - QD TYR 102 3.61 12 0.03 0.09 + +++*++ + ++ + + peak 2227 QD1 ILE 54 - QD TYR 102 QG1 VAL 78 - QD TYR 102 HA VAL 117 - H MET 121 Upper QD1 ILE 5 - HB3 LEU 114 4.84 10 0.05 0.24 ++++ *+ + + + + peak 9425 QD1 ILE 18 - HB3 LEU 114 HA LYS 16 - QE MET 42 HA LYS 39 - QE MET 42 QE MET 42 - HA2 GLY 75 Upper QD1 ILE 5 - QD PHE 120 3.39 6 0.02 0.13 + * + + ++ peak 9547 HG13 ILE 15 - QD PHE 120 QD1 ILE 18 - QD PHE 120 QG1 VAL 22 - QD PHE 120 QD1 ILE 54 - QD PHE 120 QE MET 42 - QD1 ILE 56 QD1 ILE 56 - HB2 LEU 63 QD1 ILE 56 - QE MET 67 Upper H LEU 6 - QD1 LEU 6 3.64 19 0.13 0.30 +++++ ++++++*+++++++ peak 1048 H LEU 6 - QD1 ILE 57 H LEU 6 - QG2 VAL 78 H LEU 6 - QD2 LEU 81 Upper H LEU 6 - QD1 LEU 6 4.10 17 0.06 0.12 +++ +++++++++ +* +++ peak 11342 Upper H LEU 6 - QD2 LEU 6 3.64 6 0.02 0.09 ++ * ++ + peak 1047 H LEU 6 - QG2 ILE 7 H LEU 6 - QG2 VAL 78 Upper HB2 LEU 6 - H LEU 38 3.83 20 0.29 0.38 +++++*++++++++++++++ peak 1236 HG LEU 6 - H LEU 38 H LEU 38 - HG LEU 38 Upper HB3 LEU 6 - QD2 LEU 6 2.85 19 0.15 0.24 ++*+ +++++++++++++++ peak 2475 QD2 LEU 6 - HG12 ILE 7 QD2 LEU 6 - HB3 LEU 38 HB3 LEU 38 - QD1 LEU 63 Upper QD1 LEU 6 - HG2 MET 67 2.79 10 0.05 0.25 + + + ++* +++ + peak 9726 QD2 LEU 6 - HG2 MET 67 QD1 ILE 57 - HG2 MET 67 QD2 LEU 63 - HG2 MET 67 HG2 MET 67 - QG1 VAL 117 QD2 LEU 4 - QE MET 67 QD1 ILE 56 - QE MET 67 QE MET 67 - QD1 ILE 71 Upper QD1 LEU 6 - QD PHE 79 4.39 19 0.10 0.18 +++++ +++++*++++++++ peak 4648 QD2 LEU 6 - QD PHE 79 HG13 ILE 18 - QD PHE 79 QD2 LEU 45 - QD PHE 79 QG2 ILE 54 - QD PHE 79 QG2 VAL 78 - QD PHE 79 Upper QD2 LEU 6 - H ILE 7 3.33 16 0.10 0.22 ++ ++++++* +++ ++++ peak 27 H ILE 7 - QG2 ILE 7 Upper QD2 LEU 6 - QD1 ILE 7 2.40 7 0.04 0.21 +* + +++ + peak 2524 QG2 ILE 7 - QD1 ILE 7 QD1 ILE 7 - QG2 VAL 32 QD1 ILE 7 - QD2 LEU 55 QD1 ILE 7 - QG2 VAL 78 Upper QD2 LEU 6 - H ILE 56 3.25 17 0.10 0.18 ++++ +++++ +*++ ++++ peak 337 QG2 ILE 7 - H ILE 56 QG2 ILE 54 - H ILE 56 QD2 LEU 55 - H ILE 56 H ILE 56 - QD1 LEU 63 Upper QD2 LEU 6 - HA LEU 63 3.45 20 0.35 0.39 ++++++*+++++++++++++ peak 4715 HA LEU 63 - QD1 LEU 63 Upper QD2 LEU 6 - H LEU 64 3.94 20 0.23 0.32 ++++++++++++*+++++++ peak 390 QD1 LEU 63 - H LEU 64 Upper H ILE 7 - QD1 ILE 7 3.43 8 0.03 0.10 ++*+++ ++ peak 1055 H ILE 7 - QG2 VAL 32 H ILE 7 - QD1 LEU 80 H ILE 7 - QD2 LEU 80 Upper QG2 ILE 7 - HG13 ILE 7 3.03 9 0.05 0.16 + ++++*+ ++ peak 2517 HG13 ILE 7 - QG2 VAL 32 Upper HG12 ILE 7 - H SER 58 4.74 10 0.07 0.23 +++ +++++ * + peak 349 HG12 ILE 57 - H SER 58 H SER 58 - HG2 LYS 106 Upper HG12 ILE 7 - HB2 LEU 81 3.20 8 0.05 0.19 *+ + + +++ + peak 2070 HG12 ILE 57 - HB2 LEU 81 HA LYS 43 - H ALA 46 Upper HG12 ILE 7 - H VAL 107 4.28 13 0.06 0.14 +++*+ +++++ +++ peak 680 HG12 ILE 57 - H VAL 107 HG2 LYS 106 - H VAL 107 Upper QD1 ILE 7 - H ASN 33 3.81 19 0.10 0.21 ++++++++ ++++++++*++ peak 186 QG2 VAL 32 - H ASN 33 Upper QD1 ILE 7 - QD TYR 102 3.63 15 0.10 0.44 + + + +++ ++*+++++ + peak 9989 QD2 LEU 64 - QD TYR 102 QD1 LEU 80 - QD TYR 102 QD2 LEU 80 - QD TYR 102 QD1 LEU 81 - QD TYR 102 QD1 LEU 82 - QD TYR 102 H ASN 8 - H GLN 83 Upper HB2 ASN 8 - H THR 9 4.34 17 0.07 0.22 ++++ ++++++ +++++ +* peak 38 Upper HB3 ASN 8 - H THR 9 4.19 19 0.12 0.33 +++++++++++++++++*+ peak 39 HB3 ASN 8 - H LYS 65 Upper HB3 ASN 8 - H ASN 10 5.03 17 0.08 0.19 + + +++++++*+++++ ++ peak 9290 HB3 ASN 8 - H GLN 83 QG2 VAL 32 - HB2 SER 58 QG2 VAL 32 - HA LEU 68 Upper HB3 ASN 8 - HB3 LEU 64 3.14 9 0.04 0.21 + *++++ + ++ peak 11633 HB3 ASN 8 - HB2 LEU 82 HB3 ASN 8 - HG LEU 82 HB ILE 57 - QD1 LEU 81 QD1 LEU 81 - HB3 ARG 105 Upper HD21 ASN 8 - HA LEU 74 4.23 17 0.09 0.24 ++ +++*++++++++ +++ peak 8057 HA LEU 74 - H TYR 76 HA LYS 39 - HB2 MET 42 Upper H THR 9 - H ASN 10 4.29 14 0.03 0.08 + + +++*+ + + + ++++ peak 1858 H THR 9 - H GLN 83 Upper H THR 9 - QD1 LEU 64 3.92 6 0.07 0.33 + + + * + + peak 396 QD1 LEU 64 - H LYS 65 H THR 9 - QD2 LEU 82 H LYS 65 - QD1 LEU 114 Upper HB THR 9 - HB3 LEU 63 4.18 7 0.03 0.17 + +++ * + + peak 11316 HB THR 9 - HB3 GLN 83 H LYS 40 - H MET 42 H MET 42 - H GLU 66 Upper HB THR 9 - HB3 GLN 83 4.47 7 0.02 0.11 +*+ + ++ + peak 11380 HB3 GLN 83 - HA GLN 100 QD1 ILE 5 - HA PHE 79 HG13 ILE 15 - HA PHE 79 QD1 ILE 54 - HA PHE 79 Upper QG2 THR 9 - H LEU 63 3.27 10 0.07 0.38 ++ + *+++ + + + peak 11515 QG1 VAL 32 - H LEU 63 QD2 LEU 38 - H LEU 63 H LEU 63 - QD2 LEU 90 H LEU 63 - QG2 VAL 107 H LEU 63 - QG2 VAL 117 HD3 LYS 17 - QD1 LEU 114 HB2 LYS 61 - QD1 LEU 64 Upper QG2 THR 9 - H LEU 63 4.58 9 0.03 0.10 +++* + +++ + peak 9323 QG1 VAL 32 - H LEU 63 QD2 LEU 38 - H LEU 63 H LEU 63 - QD2 LEU 90 H LEU 63 - QG2 VAL 107 H LEU 63 - QG2 VAL 117 QD1 LEU 6 - HB3 ASP 34 QD2 LEU 6 - HB3 ASP 34 HB3 ASP 34 - QD2 LEU 63 Upper QG2 THR 9 - HB3 LEU 63 3.32 17 0.09 0.20 ++++ *+++++++++++ + peak 8178 QG2 THR 9 - HB3 GLN 83 HA GLU 89 - H GLU 92 HA GLU 89 - H PHE 93 Upper QG2 THR 9 - HB2 MET 67 4.31 7 0.04 0.15 + + + * + ++ peak 9087 QD1 LEU 14 - HB2 MET 67 HG3 GLN 28 - QG1 VAL 32 QG1 VAL 32 - HB2 MET 67 HG13 ILE 57 - HB2 MET 67 HB2 MET 67 - QG2 VAL 104 HB2 MET 67 - QG2 VAL 107 HB2 MET 67 - QG2 VAL 117 H LEU 4 - QD1 ILE 7 QD1 ILE 7 - H LEU 81 Upper H ASP 12 - H LEU 14 3.99 18 0.14 0.28 +++++++ ++*++++++++ peak 11401 QD1 LEU 81 - HA LYS 106 Upper HB2 ASP 12 - HB ILE 15 2.95 12 0.06 0.15 + + + +++ +*+ ++ + peak 8248 HB3 ASP 12 - HB ILE 15 HB2 LYS 65 - HA GLU 112 HB3 LYS 65 - HA GLU 112 HA GLU 112 - HB2 LYS 115 HA GLU 112 - HB3 LYS 115 Upper H GLU 13 - HB2 GLU 13 3.39 20 0.15 0.20 ++++++*+++++++++++++ peak 1084 H GLU 13 - HB2 GLU 92 Upper HA GLU 13 - HB3 GLU 13 2.96 12 0.03 0.06 + ++++ * + ++ +++ peak 2609 Upper HA GLU 13 - HB2 LYS 16 3.21 17 0.15 0.49 ++++++++++ + +*++++ peak 7972 HA GLU 13 - HB3 LYS 16 HB2 LEU 63 - HA GLU 66 HA GLU 66 - QE MET 67 HA GLU 66 - HB2 ARG 95 HA GLU 92 - HB2 ARG 95 HA GLU 66 - HG2 ARG 95 Upper HB2 GLU 13 - HG2 GLU 13 2.75 6 0.06 0.23 + ++ ++ * peak 2626 HG2 GLU 13 - HB2 GLU 92 Upper HB2 GLU 13 - HG3 GLU 13 2.40 16 0.10 0.25 + ++++++ ++ +++*+++ peak 2632 HB2 GLU 92 - HG2 GLU 92 Upper HB3 GLU 13 - HG2 GLU 13 2.77 12 0.11 0.19 + ++ + +*+++ + ++ peak 2627 Upper HG2 GLU 13 - H LEU 14 4.84 12 0.04 0.13 +++ ++++*+ + ++ peak 66 Upper HG3 GLU 13 - HB3 GLU 92 2.41 13 0.08 0.24 ++ +++*+ ++ ++ ++ peak 5868 HG3 GLU 89 - HB3 GLU 92 HB3 GLU 92 - HG2 GLU 92 Upper HG3 GLU 13 - H PHE 93 4.32 18 0.19 0.36 ++++*++++++++ ++ +++ peak 583 HG3 GLU 89 - H PHE 93 HG2 GLU 92 - H PHE 93 H PHE 93 - HG3 GLU 103 Upper H LEU 14 - HG LEU 14 3.98 17 0.07 0.17 +++++++++++ + + +++* peak 1092 H LEU 14 - HG3 LYS 16 Upper H LEU 14 - H LYS 16 2.40 20 0.34 0.43 ++++*+++++++++++++++ peak 1865 H LYS 16 - H LYS 17 H LYS 17 - H LEU 74 Upper H LEU 14 - HG2 LYS 16 3.89 6 0.10 0.41 + ++ + * + peak 7368 HG2 LYS 16 - H LYS 17 Upper H LEU 14 - HG3 LYS 16 4.04 13 0.23 0.42 ++ ++ + + +++ +*++ peak 7369 HG3 LYS 16 - H LYS 17 Upper H LEU 14 - HD2 LYS 16 4.12 18 0.19 0.64 +++++++*+++ +++ ++++ peak 7371 H LEU 14 - HD3 LYS 16 HD2 LYS 16 - H LYS 17 HD3 LYS 16 - H LYS 17 Upper HA LEU 14 - HG12 ILE 15 4.45 16 0.30 0.53 + +++* ++ +++++++ ++ peak 9163 HA LEU 14 - HB2 LEU 114 Upper HA LEU 14 - HA ILE 18 3.81 19 0.14 0.28 + +++++++++++++++*++ peak 8258 HA ILE 18 - HA GLU 21 HA LEU 114 - HB VAL 117 Upper HG LEU 14 - H ILE 15 4.35 13 0.18 0.46 ++ ++ + + +++ ++*+ peak 72 H ILE 15 - HG3 LYS 16 H ILE 15 - HB3 LEU 114 Upper HG LEU 14 - H LYS 17 4.28 11 0.04 0.13 ++ ++ + * ++ +++ peak 87 HG3 LYS 16 - H LYS 17 H LYS 17 - HG2 LYS 40 H LYS 17 - QB ALA 113 H LYS 17 - HB3 LEU 114 Upper QD1 LEU 14 - H ILE 15 3.35 20 0.20 0.26 ++++++++++++++++++*+ peak 1098 H ILE 15 - QG2 ILE 15 Upper QD1 LEU 14 - H LYS 16 2.97 20 0.41 0.54 +++++++++++++*++++++ peak 78 QG2 ILE 15 - H LYS 16 QG2 ILE 15 - H LEU 74 Upper QD1 LEU 14 - HB3 ASP 110 3.75 19 0.13 0.34 +++++++++ +++++++*++ peak 10315 QG2 ILE 15 - HB3 ASP 110 QG1 VAL 32 - HB3 ASP 110 QG2 VAL 107 - HB3 ASP 110 HG12 ILE 56 - HB VAL 107 HB3 LEU 63 - HB VAL 107 HB3 GLN 83 - HB VAL 107 Upper QD2 LEU 14 - H ILE 15 3.31 10 0.04 0.14 + +* + + + +++ + peak 1101 H ILE 15 - QD1 ILE 15 Upper QD2 LEU 14 - HA ILE 15 3.58 18 0.21 0.32 +++++++*++++ +++++ + peak 2684 HA ILE 15 - QD1 ILE 15 Upper QD2 LEU 14 - H LYS 16 4.05 11 0.07 0.32 + + ++ *+ +++++ peak 81 QD1 ILE 15 - H LYS 16 QD1 ILE 15 - H LEU 74 Upper QD2 LEU 14 - HB2 LYS 17 3.70 8 0.05 0.23 ++ + + + + * + peak 11063 QD1 ILE 15 - HB2 LYS 17 HB2 LYS 17 - QD1 LEU 80 HB2 LYS 17 - QD2 LEU 80 HB2 LYS 17 - QD1 LEU 82 QD2 LEU 14 - HB2 GLU 112 QD2 LEU 14 - HB3 GLU 112 QG2 VAL 32 - HB3 GLU 66 HB3 GLU 66 - QG1 VAL 107 QG1 VAL 107 - HB2 GLU 112 QG1 VAL 107 - HB3 GLU 112 Upper QD2 LEU 14 - HD3 LYS 17 4.28 7 0.03 0.21 + ++*++ + peak 11460 QD1 ILE 15 - HD3 LYS 17 HD3 LYS 17 - QD1 LEU 80 HD3 LYS 17 - QD2 LEU 80 HD3 LYS 17 - QD1 LEU 82 HB2 LYS 19 - QG2 VAL 107 HB3 GLN 28 - QG2 VAL 107 HB2 LEU 64 - QG2 VAL 107 Upper QD2 LEU 14 - H GLN 83 3.60 19 0.10 0.17 ++++++++*++ ++++++++ peak 523 QD2 LEU 64 - H GLN 83 QD1 LEU 81 - H GLN 83 QD1 LEU 82 - H GLN 83 H GLN 83 - QG1 VAL 107 Upper QD2 LEU 14 - HE21 GLN 83 2.84 9 0.09 0.30 +++ + ++ * + + peak 7973 QD2 LEU 14 - HE22 GLN 83 HE21 GLN 83 - QG1 VAL 107 HE22 GLN 83 - QG1 VAL 107 HA GLU 13 - HB2 LYS 16 HA GLU 13 - HB3 LYS 16 HB2 LYS 16 - HA LYS 40 HB3 LYS 16 - HA LYS 40 HB2 LYS 16 - HB2 SER 126 HB3 LYS 16 - HB2 SER 126 HB2 LYS 16 - HB3 SER 126 HB3 LYS 16 - HB3 SER 126 Upper QD2 LEU 14 - QG2 THR 108 4.59 14 0.12 0.33 +++++ +++++++* + peak 10323 QG1 VAL 107 - QG2 THR 108 Upper QD2 LEU 14 - HG2 GLU 112 3.77 14 0.11 0.49 + + ++ ++++++ *+ ++ peak 10431 QD2 LEU 14 - HG3 GLU 112 QD1 LEU 81 - HG2 GLU 112 QD1 LEU 81 - HG3 GLU 112 QG1 VAL 107 - HG2 GLU 112 QG1 VAL 107 - HG3 GLU 112 HB ILE 7 - H VAL 117 HB ILE 15 - H ALA 113 HB ILE 15 - H VAL 117 HB2 LEU 81 - H ALA 113 HB2 LEU 81 - H VAL 117 H ALA 113 - HB2 LYS 115 HB2 LYS 115 - H VAL 117 Upper HA ILE 15 - QG2 ILE 18 3.07 20 0.25 0.34 ++++++*+++++++++++++ peak 11254 QG2 ILE 18 - HD2 ARG 95 QG2 ILE 18 - HD3 ARG 95 QG2 ILE 18 - HB2 PHE 120 QG1 VAL 32 - HG LEU 63 QD2 LEU 38 - HG LEU 63 HG LEU 63 - QG2 VAL 107 Upper HB ILE 15 - HA PHE 120 4.21 6 0.02 0.15 + ++ *+ + peak 8297 HB2 LEU 81 - HA PHE 120 HA PHE 120 - HG2 MET 121 HA PHE 120 - HB2 LYS 123 Upper HG12 ILE 15 - H LYS 16 3.36 20 0.30 0.39 ++++++++*+++++++++++ peak 79 HG12 ILE 15 - H LEU 74 H LYS 16 - HB2 LEU 114 Upper H LYS 16 - H LYS 17 2.50 20 0.26 0.35 ++++*+++++++++++++++ peak 82 H LYS 17 - H LEU 74 Upper H LYS 16 - HG3 LYS 19 3.21 12 0.06 0.20 ++ +* + ++++ +++ peak 456 H LYS 16 - HD2 LYS 19 H LYS 16 - HD3 LYS 19 H LYS 16 - HG2 LYS 73 HG2 LYS 73 - H LEU 74 Upper H LYS 16 - HA ILE 71 3.06 10 0.04 0.12 ++ ++ ++ + + +* peak 11254 HA ILE 71 - H LEU 74 QG1 VAL 32 - HG LEU 63 QD2 LEU 38 - HG LEU 63 HG LEU 63 - QG2 VAL 107 Upper H LYS 16 - HB3 LEU 114 3.91 9 0.09 0.36 + + + ++ + ++* peak 7883 H LEU 64 - HB3 LEU 114 H GLN 100 - HB3 LEU 114 HB3 LEU 114 - H LYS 115 Upper HA LYS 16 - HG2 LYS 16 3.55 6 0.12 0.50 ++ + *+ + peak 2724 Upper HA LYS 16 - HG3 LYS 16 3.71 14 0.14 0.29 +++ ++++ + ++ ++*+ peak 2761 Upper HA LYS 16 - H MET 42 3.80 13 0.07 0.18 + ++++ + ++++*+ + peak 8097 HA LYS 39 - H MET 42 H MET 42 - HA2 GLY 75 HA LYS 61 - HB2 LEU 64 Upper HA LYS 16 - H MET 42 3.57 8 0.03 0.13 + * + + + +++ peak 8113 HA LYS 39 - H MET 42 H MET 42 - HA2 GLY 75 HA LEU 63 - HB3 GLU 66 Upper HA LYS 16 - HB2 MET 42 3.28 6 0.02 0.07 *+ + + + + peak 9324 HA LYS 39 - HB2 MET 42 HB2 MET 42 - HA2 GLY 75 QD1 LEU 6 - HA ASP 34 QD2 LEU 6 - HA ASP 34 HA ASP 34 - QD1 LEU 63 Upper HA LYS 16 - HG3 MET 42 4.12 6 0.02 0.10 + + + + + * peak 4653 HA LYS 39 - HG3 MET 42 HG3 MET 42 - HA2 GLY 75 HG12 ILE 15 - QE PHE 79 HB2 LEU 68 - QE PHE 79 QE PHE 79 - HB3 LEU 82 QE PHE 79 - HD3 LYS 123 Upper HA LYS 16 - H LYS 43 3.49 20 0.24 0.36 ++++*+++++++++++++++ peak 2093 HA LYS 39 - H LYS 43 H LYS 43 - HA2 GLY 75 HA GLN 62 - H GLU 66 Upper HB2 LYS 16 - HE2 LYS 16 3.56 7 0.04 0.12 + + + + ++* peak 2803 HB2 LYS 16 - HE3 LYS 16 HB3 LYS 16 - HE2 LYS 16 HB3 LYS 16 - HE3 LYS 16 Upper HB2 LYS 16 - HA LYS 17 3.21 13 0.08 0.32 + +++* + + +++++ + peak 7999 HB3 LYS 16 - HA LYS 17 HA LYS 17 - HB2 LYS 20 HA LYS 17 - HB3 LYS 20 HB2 LYS 96 - HB2 SER 99 HB2 LYS 96 - HB3 SER 99 Upper HB2 LYS 16 - HA LYS 17 3.12 16 0.16 0.43 + +++*++ +++++++ ++ peak 7998 HB3 LYS 16 - HA LYS 17 HA LYS 17 - HB2 LYS 20 HA LYS 17 - HB3 LYS 20 Upper HB2 LYS 16 - HB2 SER 126 4.46 17 0.09 0.27 ++++* ++++++++ ++ ++ peak 10073 HB2 LYS 16 - HB3 SER 126 HB3 LYS 16 - HB2 SER 126 HB3 LYS 16 - HB3 SER 126 HB2 ARG 95 - HB2 SER 126 HB2 SER 126 - HB2 GLU 128 HB3 SER 126 - HB2 GLU 128 HE21 GLN 83 - QD2 LEU 90 HE22 GLN 83 - QD2 LEU 90 QD2 LEU 90 - QD PHE 93 Upper HG2 LYS 16 - HE2 LYS 16 2.63 7 0.02 0.05 * + ++ +++ peak 2804 HG2 LYS 16 - HE3 LYS 16 HE2 LYS 16 - HG3 LYS 40 HE3 LYS 16 - HG3 LYS 40 Upper HG2 LYS 16 - HA LYS 40 3.37 16 0.13 0.50 ++++++*++++++ + + + peak 3653 HA LYS 40 - HG3 LYS 40 Upper HG3 LYS 16 - HB2 ASP 110 3.75 6 0.02 0.09 + + ++* + peak 10402 HB3 GLN 83 - HB2 ASP 110 HB2 ASP 110 - QB ALA 113 HB2 ASP 110 - HB3 LEU 114 HB3 ASP 109 - H GLU 112 Upper HD2 LYS 16 - HA LYS 17 3.78 19 0.16 0.30 ++++++*++++++++ ++++ peak 2816 HD3 LYS 16 - HA LYS 17 HA LYS 17 - HD2 LYS 17 HA LYS 17 - HD2 LYS 20 HA LYS 17 - HD3 LYS 20 Upper HD2 LYS 16 - HB2 LYS 40 3.12 15 0.10 0.17 +++ +*+++++++ + + + peak 3665 HD3 LYS 16 - HB2 LYS 40 HB2 LYS 40 - HD2 LYS 40 HB2 LYS 40 - HD3 LYS 40 Upper HD2 LYS 16 - HA GLU 41 4.44 17 0.11 0.26 +++++++ *++++ +++++ peak 9396 HD3 LYS 16 - HA GLU 41 HD2 LYS 40 - HA GLU 41 HD3 LYS 40 - HA GLU 41 HA GLU 41 - HD2 LYS 43 HA GLU 41 - HD3 LYS 43 HA GLU 41 - HD2 LYS 44 HA GLU 41 - HD3 LYS 44 HA GLU 41 - HD2 LYS 96 HA GLU 41 - HD3 LYS 96 Upper H LYS 17 - HB2 LYS 17 3.36 17 0.16 0.23 *++++ +++++ ++ +++++ peak 1114 H LYS 17 - HB2 LYS 40 Upper H LYS 17 - HG3 LYS 17 3.73 12 0.07 0.25 +++ ++*++ ++++ peak 1117 Upper H LYS 17 - HD3 LYS 17 4.18 6 0.03 0.14 + + * + ++ peak 1119 H LYS 17 - HG2 LYS 20 Upper HA LYS 17 - HD3 LYS 17 4.15 6 0.04 0.22 *++ + ++ peak 2817 HA LYS 17 - HG2 LYS 20 Upper HA LYS 17 - HB2 LEU 114 3.69 6 0.13 0.53 + * + + + + peak 11401 HA GLU 111 - HB2 LEU 114 HA GLU 112 - HB2 LEU 114 QD1 LEU 81 - HA LYS 106 Upper HA LYS 17 - HB3 LEU 114 4.23 9 0.05 0.25 ++ *+ ++ ++ + peak 9476 HA GLU 111 - HB3 LEU 114 HA GLU 112 - HB3 LEU 114 QD PHE 51 - HD3 LYS 53 HD3 LYS 53 - QE PHE 93 Upper HB2 LYS 17 - HE3 LYS 17 3.80 7 0.03 0.23 *+ + + + ++ peak 2892 HE2 LYS 16 - HB2 LYS 40 HE3 LYS 16 - HB2 LYS 40 Upper HB3 LYS 17 - HE2 LYS 17 4.40 13 0.10 0.46 +++ ++++ + ++*++ peak 2883 Upper HB3 LYS 17 - HE3 LYS 17 3.34 7 0.03 0.16 +++* + ++ 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 - HD2 LYS 17 2.80 9 0.07 0.17 ++ +++ + + +* peak 2864 HD2 LYS 17 - HB2 LEU 114 Upper HG3 LYS 17 - HB2 LEU 82 4.81 9 0.10 0.63 ++ + + ++ +*+ peak 9964 HG LEU 80 - HB2 LEU 82 HB2 LEU 82 - HB3 GLN 83 Upper H ILE 18 - QG2 ILE 18 3.26 12 0.05 0.12 ++ +* +++ ++++ + peak 1127 H ILE 18 - HG13 ILE 18 Upper H ILE 18 - H LYS 20 3.38 12 0.06 0.26 *+ ++ ++ +++ +++ peak 8139 H LYS 20 - H VAL 29 H LYS 20 - H MET 42 HB3 MET 42 - HA MET 67 HA MET 67 - HB2 LEU 70 HA MET 67 - HB2 LYS 123 Upper HA ILE 18 - QD1 ILE 18 3.82 6 0.02 0.12 +*+ + + + peak 2906 Upper HA ILE 18 - HB3 GLU 21 3.67 9 0.04 0.14 + *++ + +++ + peak 11349 HA ILE 18 - HB VAL 22 QD2 LEU 6 - HB2 ASP 34 HB2 ASP 34 - QD1 LEU 63 Upper HB ILE 18 - H LYS 20 2.92 7 0.02 0.15 * ++++ + + peak 112 HB3 LYS 19 - H LYS 20 H LYS 20 - HB ILE 57 Upper HG12 ILE 18 - QD PHE 120 3.91 7 0.03 0.11 + ++ ++ * + peak 10874 HB2 LEU 55 - QD PHE 120 HG3 ARG 105 - QD PHE 120 QD PHE 120 - HD3 LYS 123 QG2 VAL 22 - HB3 LEU 55 Upper H LYS 19 - HB2 LYS 19 3.18 20 0.32 0.41 +++++++*++++++++++++ peak 1131 Upper HB2 LYS 19 - QG1 VAL 29 3.37 9 0.04 0.24 + ++ + + + ++* peak 10352 HG3 GLN 83 - H ASP 109 HB VAL 107 - H ASP 109 Upper HB3 LYS 19 - QG2 VAL 29 3.27 13 0.04 0.10 ++ ++ +++* ++ + ++ peak 9143 HB3 LYS 19 - QG1 VAL 32 HB3 LYS 19 - QG2 VAL 107 HB3 LYS 19 - QG2 VAL 117 QG2 THR 9 - H ASN 11 H ASN 11 - QD1 LEU 14 H ASN 11 - QG2 ILE 15 Upper H LYS 20 - HG2 LYS 20 3.96 8 0.08 0.32 + +++ + + +* peak 1143 H LYS 20 - HG2 LYS 43 Upper H LYS 20 - HG3 LYS 20 3.87 8 0.16 0.52 * +++ + + ++ peak 1144 H LYS 20 - HG12 ILE 57 H LYS 20 - HG3 LYS 73 Upper H LYS 20 - HD2 LYS 20 4.52 8 0.03 0.20 + +++ + + *+ peak 1145 H LYS 20 - HD3 LYS 20 Upper HA LYS 20 - HG2 LYS 20 3.39 17 0.20 0.38 ++++++ +++* +++++++ peak 3063 HG2 LYS 20 - HA LYS 43 Upper HA LYS 20 - HG2 LYS 20 3.51 11 0.10 0.26 +++ ++ * + ++++ peak 3036 Upper HA LYS 20 - HG3 LYS 20 3.41 12 0.28 0.54 + +++++ + *+++ + peak 3037 Upper HA LYS 20 - HD2 LYS 20 3.31 10 0.17 0.39 + +++ + ++*++ 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 0.17 0.44 + +++++ + ++++* + + peak 123 Upper H GLU 21 - H LYS 65 3.81 14 0.09 0.26 * + ++ +++++ ++++ + peak 2086 H LEU 63 - H LYS 65 H LEU 63 - H ARG 118 H LYS 65 - HE ARG 118 H ARG 118 - HE ARG 118 Upper H VAL 22 - QE MET 121 4.22 7 0.04 0.22 + + * + + + + peak 7929 QE MET 121 - H GLN 122 Upper HA VAL 22 - QE MET 121 3.85 6 0.02 0.19 + + + ++ * peak 10586 HB2 SER 72 - QE MET 121 HB3 SER 72 - QE MET 121 QE MET 121 - HA GLN 122 Upper QG1 VAL 22 - HB3 TYR 27 3.56 6 0.02 0.08 *++++ + peak 4623 QG1 VAL 22 - HB3 PHE 120 HB3 LEU 45 - QE TYR 76 QE TYR 102 - QB ALA 124 Upper HB2 TYR 27 - H GLN 28 4.18 12 0.03 0.10 + *+++ + ++++++ peak 151 Upper H GLN 28 - HG2 GLN 28 3.83 12 0.03 0.10 +++++ * ++++ + + peak 1182 Upper HA GLN 28 - QG1 VAL 29 4.86 18 0.40 0.59 ++++++ *+++ ++++++++ peak 9239 Upper HA GLN 28 - QG1 VAL 104 5.11 12 0.06 0.18 +++++++ + + + + * peak 10242 HA ASP 84 - QG1 VAL 104 HA GLU 103 - QG1 VAL 104 Upper HG2 GLN 28 - H VAL 29 4.46 6 0.02 0.15 ++ + * + + peak 161 Upper HG3 GLN 28 - H VAL 29 4.91 12 0.05 0.13 ++++ + * + ++ ++ + peak 162 H VAL 29 - HB2 MET 42 Upper H VAL 29 - QD1 LEU 55 4.88 18 0.13 0.31 ++++ ++*+++++ ++++++ peak 10994 H VAL 29 - QG2 ILE 56 H VAL 29 - QD1 ILE 57 HG3 MET 1 - QD2 LEU 38 QD2 LEU 38 - HB2 ASP 84 Upper H VAL 29 - QD1 LEU 55 3.96 20 0.19 0.36 +++++*++++++++++++++ peak 9156 H VAL 29 - QG2 ILE 56 H VAL 29 - QD1 ILE 57 HA ASP 12 - QG2 ILE 15 Upper HA VAL 29 - QG2 ILE 57 4.81 16 0.13 0.34 +++ + ++++++++*+ ++ peak 9566 HA ILE 56 - QG2 ILE 57 Upper QG2 VAL 29 - H ARG 30 4.03 6 0.07 0.40 +++ + *+ peak 168 Upper QG2 VAL 29 - H LYS 94 4.03 6 0.02 0.09 + ++ +* + peak 11403 QD2 LEU 38 - H LYS 94 QD1 LEU 70 - H LYS 94 QD2 LEU 70 - H LYS 94 QD1 LEU 90 - H LYS 94 QD2 LEU 90 - H LYS 94 H LYS 94 - QG2 VAL 104 H ASP 84 - H THR 108 Upper HB3 ARG 30 - H ASP 31 3.87 18 0.12 0.26 ++++++++ +++++* ++++ peak 173 HG2 ARG 30 - H ASP 31 Upper HG3 ARG 30 - H ASP 31 4.12 9 0.07 0.27 ++ ++ * +++ + peak 175 H ASP 31 - HG12 ILE 57 Upper HB2 ASP 31 - QD1 ILE 57 3.05 10 0.05 0.19 +*+ ++ +++ ++ peak 8046 HB3 ASP 31 - QD1 ILE 57 HB3 LYS 40 - HA LYS 44 HB3 LYS 40 - HA LYS 96 Upper HA VAL 32 - H GLU 37 3.46 9 0.07 0.51 + ++ *++ +++ peak 11450 H GLU 37 - HA GLU 41 H GLU 37 - HA GLU 47 HA VAL 22 - HB2 GLN 25 HB2 GLN 25 - HB2 SER 72 HB2 GLN 25 - HB3 SER 72 Upper QG1 VAL 32 - HG2 GLU 37 4.17 7 0.03 0.16 + + +*++ + peak 9367 QG1 VAL 32 - HG3 GLU 98 HG2 GLU 37 - QD2 LEU 38 HG3 GLU 98 - QG2 VAL 104 Upper QG1 VAL 32 - HB3 MET 42 3.17 11 0.04 0.30 + +*+ + ++ ++++ peak 11581 QD2 LEU 38 - HB3 MET 42 HB3 MET 42 - QD2 LEU 90 HB3 MET 42 - QG2 VAL 104 QD1 ILE 5 - QD1 ILE 7 QD1 ILE 7 - QD1 ILE 18 QD1 ILE 7 - QG1 VAL 78 Upper QG1 VAL 32 - HG2 LYS 106 4.36 6 0.02 0.14 * + + + + + peak 10286 QD2 LEU 90 - HG2 LYS 106 QG2 VAL 104 - HG2 LYS 106 HG2 LYS 106 - QG2 VAL 107 Upper QG2 VAL 32 - H MET 42 4.42 14 0.14 0.30 ++ ++ +*+ +++ ++++ peak 10881 H MET 42 - QD1 LEU 45 H MET 42 - QG2 ILE 54 HA GLU 92 - HG2 GLU 128 HA GLU 92 - HG3 GLU 128 HB2 SER 126 - HG2 GLU 128 HB2 SER 126 - HG3 GLU 128 HB3 SER 126 - HG2 GLU 128 HB3 SER 126 - HG3 GLU 128 Upper HD21 ASN 33 - H GLU 89 3.94 15 0.09 0.36 ++ ++ ++++++++ *++ peak 9556 H GLU 89 - H GLU 91 H GLU 89 - H GLY 125 HB ILE 15 - QD1 ILE 57 QD1 ILE 57 - HB2 LEU 81 QD1 ILE 57 - HG2 MET 121 Upper H ASP 34 - HB2 GLU 37 3.80 11 0.03 0.11 ++ + ++ *++ +++ peak 2264 HB2 GLU 37 - H LEU 74 HA GLU 89 - H GLU 128 HA ARG 95 - H GLU 128 HA ALA 124 - H GLU 128 Upper H ASP 34 - H LEU 38 3.97 14 0.05 0.13 + + +* ++++++ ++ ++ peak 8177 H LEU 38 - H LEU 64 H LEU 38 - H GLU 69 HA GLU 89 - H GLU 91 Upper H ASP 34 - QD2 LEU 38 3.89 6 0.03 0.20 ++ + + + * peak 8031 QD2 LEU 38 - H LEU 64 QD2 LEU 38 - H GLU 69 QD2 LEU 38 - HE21 GLN 85 HB3 LEU 6 - HA SER 35 HA SER 35 - HB3 LEU 38 HA SER 35 - HG2 LYS 39 Upper HB2 ASP 34 - H SER 35 3.60 7 0.08 0.38 + + * ++ + + peak 195 Upper HB3 ASP 34 - H SER 35 3.37 6 0.04 0.37 * + + ++ + peak 196 Upper H SER 35 - HB3 SER 35 3.33 13 0.11 0.25 ++ +++ + ++ +++ * + peak 1221 Upper HA SER 35 - QD2 LEU 90 3.73 7 0.03 0.15 * + + ++ ++ peak 8171 HA GLU 66 - QD2 LEU 90 HA GLU 87 - QD2 LEU 90 QD2 LEU 90 - HA GLU 119 QD2 LEU 90 - HA PHE 120 HA ASN 88 - H GLU 91 Upper HB2 SER 35 - H ASP 36 3.98 7 0.02 0.10 + * ++ + ++ peak 199 H ASP 36 - HA LEU 38 Upper HB2 SER 35 - QD1 LEU 38 3.49 19 0.09 0.17 ++++++++++++++++ *++ peak 3552 HA LEU 38 - QD1 LEU 38 Upper HB2 SER 35 - H MET 42 2.86 20 0.15 0.27 +++++++++++++++++++* peak 11518 HA LEU 38 - H MET 42 H MET 42 - HA LEU 64 H MET 42 - HA GLU 128 QD2 LEU 14 - HG3 LYS 17 QD2 LEU 14 - HB3 GLN 83 QD2 LEU 14 - QB ALA 113 Upper HB3 SER 35 - QD2 LEU 70 3.63 6 0.04 0.28 + + + * ++ peak 8210 HA MET 67 - QD2 LEU 70 QD2 LEU 70 - HA ILE 97 HA PHE 93 - HB3 LYS 96 HB3 LYS 96 - HA GLU 98 HB3 LYS 96 - HA SER 99 Upper HB3 SER 35 - QD1 ILE 71 2.83 18 0.12 0.24 ++++*++++ +++ ++++++ peak 8107 HA MET 67 - QD1 ILE 71 QD1 ILE 71 - HA ILE 97 HA GLN 62 - HB2 LYS 65 HA GLN 62 - HB3 LYS 65 Upper HB3 SER 35 - QD1 ILE 71 3.33 10 0.06 0.26 + +*+ ++ + + + + peak 8208 HA MET 67 - QD1 ILE 71 QD1 ILE 71 - HA ILE 97 HA PHE 93 - HB2 LYS 96 HB2 LYS 96 - HA GLU 98 HB2 LYS 20 - HA SER 99 HB3 LYS 20 - HA SER 99 HB2 LYS 96 - HA SER 99 Upper H ASP 36 - HB3 ASP 36 3.40 14 0.08 0.14 * +++ +++ +++++ ++ peak 1225 Upper HB3 ASP 36 - H GLU 37 3.58 7 0.03 0.26 *+ + + + + + peak 204 Upper H GLU 37 - HG2 GLU 37 3.75 11 0.05 0.32 +++ ++ ++ +++* peak 1230 H GLU 37 - HG3 GLU 69 H GLU 37 - HG3 GLU 98 Upper HA GLU 37 - HB2 LEU 38 2.96 15 0.06 0.13 +++* +++++ ++ ++++ peak 8092 HA LYS 44 - HB3 GLU 47 HB3 GLU 47 - HA GLU 69 HB3 GLU 66 - HA GLU 69 HA GLU 69 - HB3 GLU 92 Upper HA GLU 37 - HG2 GLU 69 3.08 12 0.11 0.70 ++*++ + ++++++ peak 5016 HA GLU 69 - HG2 GLU 69 HA GLU 69 - HG3 GLU 92 HA GLU 69 - HG3 GLU 111 Upper HG2 GLU 37 - H GLU 98 3.93 7 0.06 0.26 + ++++ *+ peak 1657 H GLU 98 - HG3 GLU 98 H GLU 98 - HG2 GLN 100 Upper HA LEU 38 - QD1 LEU 38 3.54 20 0.14 0.24 +++++++++*++++++++++ peak 3522 Upper HA LEU 38 - QD2 LEU 38 3.43 20 0.39 0.47 +++++++++++++*++++++ peak 3521 HA LEU 38 - QD2 LEU 90 Upper HB2 LEU 38 - H GLU 41 3.77 7 0.05 0.36 ++ + + * ++ peak 1263 H GLU 41 - HG2 GLU 41 Upper HB2 LEU 38 - H ASP 84 4.29 6 0.03 0.24 + + * + + + peak 529 HG3 GLN 83 - H ASP 84 H ASP 84 - HB VAL 107 Upper HB3 LEU 38 - HA LYS 39 3.54 7 0.05 0.17 + ++ ++ * + peak 3562 HA LYS 39 - HG2 LYS 39 Upper HB3 LEU 38 - H LYS 40 4.42 10 0.10 0.29 +++ ++ ++* + + peak 222 HG2 LYS 39 - H LYS 40 H LYS 40 - HG2 LYS 96 Upper HG LEU 38 - HG3 MET 42 4.16 6 0.01 0.09 + + *+ + + peak 2264 HA GLU 89 - H GLU 128 HA ARG 95 - H GLU 128 HA ALA 124 - H GLU 128 Upper QD1 LEU 38 - H LYS 39 3.96 20 0.46 0.56 *+++++++++++++++++++ peak 217 QD1 LEU 38 - H ILE 97 Upper QD1 LEU 38 - HB2 LEU 63 3.66 10 0.04 0.17 + * + + + +++++ peak 10230 HG13 ILE 56 - HB2 LEU 63 QD1 LEU 55 - QG1 VAL 104 QG2 ILE 97 - QG1 VAL 104 Upper QD1 LEU 38 - HG2 MET 67 3.68 9 0.05 0.17 *+ ++ + +++ + peak 8266 HG13 ILE 56 - HG2 MET 67 HA LYS 115 - H GLU 119 Upper QD2 LEU 38 - HB2 LYS 39 3.62 8 0.04 0.20 + + + * + + + + peak 10457 QG2 VAL 104 - HB2 LYS 115 QG2 VAL 104 - HB3 LYS 115 Upper QD2 LEU 38 - QE MET 42 3.08 10 0.03 0.09 +* + + ++ ++ ++ peak 11263 QE MET 42 - QD1 LEU 70 QE MET 42 - QD2 LEU 70 QD2 LEU 6 - HA ASP 34 HA ASP 34 - QD1 LEU 63 HA ASN 59 - QD1 LEU 63 Upper QD2 LEU 38 - QE MET 42 3.16 19 0.16 0.26 ++ ++*++++++++++++++ peak 10635 QE MET 42 - QD1 LEU 70 QE MET 42 - QD2 LEU 70 HA ALA 124 - H SER 126 Upper QD2 LEU 38 - HG LEU 80 3.65 10 0.05 0.17 + +*+ + ++ + + + peak 9162 HG LEU 80 - QD2 LEU 90 HG LEU 80 - QG2 VAL 104 H LEU 14 - HB3 LYS 17 H LEU 14 - HG2 MET 121 Upper QD2 LEU 38 - HA ASP 84 3.64 18 0.11 0.27 ++++++++++ +++*++++ peak 11634 HA ASP 84 - QD2 LEU 90 HA ASP 84 - QG2 VAL 104 HA ASP 84 - QG2 VAL 107 HB3 LYS 19 - QD2 LEU 81 HB ILE 57 - QD2 LEU 81 QD2 LEU 81 - HB3 ARG 105 QD2 LEU 81 - QE MET 121 Upper QD2 LEU 38 - H GLN 85 4.29 7 0.03 0.17 + + + * +++ peak 9084 H GLN 85 - QD2 LEU 90 H GLN 85 - QG2 VAL 104 H GLN 85 - QG2 VAL 107 QD1 ILE 7 - QD PHE 51 QD1 ILE 7 - QE PHE 120 Upper QD2 LEU 38 - HG2 GLU 87 3.87 7 0.02 0.14 + *+++ + + peak 11025 QD2 LEU 38 - HG3 GLU 87 HG2 GLU 87 - QD2 LEU 90 HG3 GLU 87 - QD2 LEU 90 HG2 GLU 87 - QG2 VAL 104 HG3 GLU 87 - QG2 VAL 104 QD1 ILE 3 - HA LEU 64 QD1 ILE 3 - HA GLU 128 QD1 LEU 38 - HA LEU 64 QD1 LEU 38 - HA GLU 128 HG13 ILE 56 - HA LEU 64 Upper QD2 LEU 38 - HG2 GLU 87 3.63 11 0.06 0.24 + ++ + +++++* + peak 11393 QD2 LEU 38 - HG3 GLU 87 HG2 GLU 87 - QD2 LEU 90 HG3 GLU 87 - QD2 LEU 90 HG2 GLU 87 - QG2 VAL 104 HG3 GLU 87 - QG2 VAL 104 HB3 ASN 8 - QD2 LEU 64 Upper H LYS 39 - H LYS 40 2.55 20 0.46 0.56 +++++*++++++++++++++ peak 218 H LYS 40 - H ILE 97 Upper H LYS 39 - H LYS 96 2.92 16 0.08 0.14 +++ + +* ++++++ ++++ peak 1939 H LYS 96 - H ILE 97 Upper H LYS 39 - HB3 LYS 96 3.20 6 0.04 0.18 + + + * ++ peak 7797 H VAL 78 - HB3 LYS 96 HB3 LYS 96 - H ILE 97 Upper H LYS 39 - HG2 LYS 96 4.46 20 0.19 0.25 ++++++*+++++++++++++ peak 7798 HG2 LYS 96 - H ILE 97 Upper H LYS 39 - HG3 LYS 96 4.41 14 0.18 0.29 + +++*+ ++ +++ + ++ peak 7799 HG3 LYS 96 - H ILE 97 Upper H LYS 39 - HD2 LYS 96 4.26 19 0.12 0.23 +++ +++++++++++*++++ peak 7801 H LYS 39 - HD3 LYS 96 HD2 LYS 96 - H ILE 97 HD3 LYS 96 - H ILE 97 Upper HA LYS 39 - HD2 LYS 39 4.22 6 0.05 0.23 + + +* + + peak 3619 HA LYS 39 - HD3 LYS 39 Upper HA LYS 39 - HG3 MET 42 3.63 7 0.04 0.18 + +++ *++ peak 11619 HA LYS 39 - HB3 TYR 102 QG2 ILE 7 - HB2 LEU 81 HB2 LEU 81 - QG1 VAL 107 Upper HB2 LYS 39 - HE2 LYS 39 3.26 6 0.02 0.12 ++ +* + + peak 3640 HB2 LYS 39 - HE3 LYS 39 HB3 LYS 39 - HE2 LYS 39 HB3 LYS 39 - HE3 LYS 39 Upper HB2 LYS 39 - H LYS 40 2.67 6 0.06 0.25 + * ++ + + peak 1252 HB3 LYS 39 - H LYS 40 H LYS 40 - HB3 LYS 40 H LYS 40 - HB2 GLU 41 H LYS 40 - HB3 GLU 41 Upper HB2 LYS 39 - HA LYS 96 2.99 20 0.66 0.88 ++++*+++++++++++++++ peak 8045 HB3 LYS 39 - HA LYS 96 HB3 LYS 40 - HA LYS 44 HB3 LYS 40 - HA LYS 96 HA GLU 69 - HB2 LEU 70 Upper HG3 LYS 39 - H LYS 40 4.79 7 0.03 0.15 + * ++ + + + peak 7476 HG3 LYS 39 - H LYS 96 H LYS 96 - HG3 LYS 123 Upper HG3 LYS 39 - H LYS 123 3.78 14 0.12 0.21 ++*+ + ++++ +++++ peak 1813 HD2 LYS 44 - H LYS 123 HD3 LYS 44 - H LYS 123 H LYS 123 - HG3 LYS 123 Upper HG3 LYS 39 - HE2 LYS 123 2.69 6 0.04 0.19 ++ + * + + peak 7152 HG3 LYS 39 - HE3 LYS 123 HG3 LYS 123 - HE2 LYS 123 HG3 LYS 123 - HE3 LYS 123 Upper HD2 LYS 39 - H LYS 40 4.05 14 0.12 0.48 ++++ + + *++ ++ +++ peak 7478 HD3 LYS 39 - H LYS 40 HD2 LYS 44 - H LYS 96 HD3 LYS 44 - H LYS 96 Upper H LYS 40 - HB3 LYS 40 3.25 20 0.35 0.37 ++++++++++++*+++++++ peak 3668 HB3 LYS 40 - H LYS 96 Upper H LYS 40 - HB2 LYS 96 3.30 14 0.09 0.18 + ++++* ++ +++ + ++ peak 6081 HB2 LYS 44 - H LYS 96 HB3 LYS 44 - H LYS 96 H LYS 96 - HB2 LYS 96 Upper H LYS 40 - HB3 LYS 96 3.16 6 0.13 0.42 + + * + ++ peak 6091 H LYS 96 - HB3 LYS 96 Upper H LYS 40 - HG2 LYS 96 4.24 8 0.03 0.11 + ++ + + * ++ peak 6101 HG3 LYS 44 - H LYS 96 H LYS 96 - HG2 LYS 96 Upper H LYS 40 - HG3 LYS 96 4.03 6 0.01 0.08 *+ ++ + + peak 6111 HG2 LYS 44 - H LYS 96 H LYS 96 - HG3 LYS 96 Upper HA LYS 40 - HB2 LYS 40 2.86 20 0.16 0.16 +++++++++++++++++*++ peak 3650 Upper HA LYS 40 - HG2 LYS 40 3.47 18 0.18 0.32 +++ ++ ++++++++*++++ peak 3679 Upper HA LYS 40 - HG2 LYS 40 3.36 6 0.02 0.13 + + + +* + peak 3652 HA LYS 40 - HG3 LYS 43 Upper HB2 LYS 40 - HD2 LYS 40 2.84 15 0.32 0.45 +++ +*+++++++ + + + peak 3710 HB2 LYS 40 - HD3 LYS 40 Upper HB2 LYS 40 - HE2 LYS 40 3.67 20 0.33 0.56 ++++++++++++*+++++++ peak 3720 HB2 LYS 40 - HE3 LYS 40 Upper HB3 LYS 40 - HD2 LYS 40 2.69 6 0.06 0.54 + + + + +* peak 3711 HB3 LYS 40 - HD3 LYS 40 Upper HG2 LYS 40 - H GLU 41 5.20 9 0.04 0.16 +++ + + + * ++ peak 232 Upper HG2 LYS 40 - H LYS 44 4.37 17 0.11 0.22 ++ ++ *+++ +++++++++ peak 256 HG3 LYS 43 - H LYS 44 H LYS 44 - HG2 LYS 94 Upper HG3 LYS 40 - HD2 LYS 40 2.40 12 0.05 0.10 ++++ *+ +++ + + + peak 3695 HG3 LYS 40 - HD3 LYS 40 Upper HA GLU 41 - H LEU 45 4.54 13 0.07 0.23 ++ *+++ +++ ++++ peak 2066 H LEU 45 - HA ALA 46 H LEU 45 - HA GLU 47 Upper H MET 42 - HB2 MET 42 3.60 14 0.03 0.06 ++ + ++ +++++ +* ++ peak 1267 Upper H MET 42 - QE MET 42 3.71 8 0.03 0.17 + + ++ + +* + peak 1271 H MET 42 - HG LEU 45 H MET 42 - HG LEU 70 Upper HA MET 42 - HB2 LYS 43 3.69 20 0.34 0.43 +++*++++++++++++++++ peak 8078 HA MET 42 - HB3 LYS 43 HA MET 42 - HB2 LYS 44 HA MET 42 - HB3 LYS 44 HA MET 42 - HB2 LEU 45 HA MET 42 - HB2 ARG 95 Upper HA MET 42 - H LEU 45 3.57 11 0.07 0.35 ++ * + + ++ ++++ peak 11708 HA MET 42 - H ARG 95 QG2 ILE 54 - HG13 ILE 56 Upper HA MET 42 - HB2 LEU 45 4.35 6 0.03 0.17 + + + * ++ peak 10851 HB2 LEU 45 - HA GLU 48 QG1 VAL 22 - QE TYR 27 Upper HA MET 42 - HB3 LEU 45 4.35 7 0.02 0.09 + + *+ + + + peak 9024 HB3 LEU 45 - HA GLU 48 HB3 LEU 45 - HA SER 72 HG13 ILE 3 - QE PHE 79 Upper HA MET 42 - QD2 LEU 45 3.95 12 0.07 0.22 + ++ + ++ + * ++++ peak 8203 QD2 LEU 45 - HA GLU 48 QD2 LEU 45 - HA SER 72 HA LYS 40 - HB3 ARG 95 HA GLU 66 - HB3 ARG 95 HA GLU 92 - HB3 ARG 95 HB VAL 22 - HA PHE 120 Upper HB2 MET 42 - H LYS 43 4.07 6 0.02 0.09 +* ++ + + peak 246 Upper QE MET 42 - H ILE 71 4.03 8 0.07 0.30 + + ++ + + * + peak 438 HG LEU 70 - H ILE 71 H ILE 71 - HD2 LYS 123 Upper H LYS 43 - HD2 LYS 43 4.06 10 0.04 0.32 ++ + +++ + ++ * peak 1279 H LYS 43 - HD3 LYS 43 Upper HA LYS 43 - HG3 LYS 43 3.64 19 0.10 0.14 ++++++++++++++++++* peak 3815 Upper HA LYS 43 - H LYS 44 3.39 20 0.14 0.17 +++++*++++++++++++++ peak 252 Upper HB2 LYS 43 - H GLU 47 3.48 10 0.06 0.26 + + ++ +* ++ + + peak 11570 HB3 LYS 43 - H GLU 47 HB2 LYS 44 - H GLU 47 HB3 LYS 44 - H GLU 47 HB2 LEU 45 - H GLU 47 H GLU 47 - HB ILE 71 H GLU 47 - HB2 ARG 95 HB3 ASP 84 - QD1 LEU 90 Upper HB3 LYS 43 - H ALA 46 3.35 20 0.24 0.54 ++++++*+++++++++++++ peak 275 HG LEU 45 - H ALA 46 QE MET 67 - H GLU 69 H ALA 46 - HB ILE 71 H ALA 46 - HB2 ARG 95 H ALA 46 - HG2 ARG 95 Upper HG2 LYS 43 - HE2 LYS 43 3.00 7 0.09 0.41 ++ + * ++ + peak 3884 HG2 LYS 43 - HE3 LYS 43 Upper H LYS 44 - HD2 LYS 44 4.02 19 0.20 0.34 +*+++++++++++++++++ peak 1289 H LYS 44 - HD3 LYS 44 Upper HA LYS 44 - HD2 LYS 44 3.29 8 0.05 0.39 *++ + + + ++ peak 3951 HA LYS 44 - HD3 LYS 44 HD2 LYS 44 - HA LYS 96 HD3 LYS 44 - HA LYS 96 Upper HB2 LYS 44 - HD2 LYS 123 2.40 20 0.42 0.51 *+++++++++++++++++++ peak 7093 HB3 LYS 123 - HD2 LYS 123 Upper HG2 LYS 44 - H LEU 45 4.45 15 0.10 0.27 ++ ++ ++*+ +++ ++++ peak 265 H LEU 45 - HG2 LYS 73 H LEU 45 - HG3 LYS 96 H LEU 45 - HG2 LYS 123 Upper HG2 LYS 44 - H ALA 46 3.90 20 0.22 0.32 ++++++++++++++++*+++ peak 425 HG LEU 68 - H GLU 69 H GLU 69 - HB3 LEU 70 H GLU 69 - HG2 LYS 73 H GLU 69 - HG2 LYS 123 Upper HG2 LYS 44 - HA LYS 96 3.40 7 0.04 0.19 + *+ + + ++ peak 6076 HA LYS 96 - HG3 LYS 96 Upper HG3 LYS 44 - H LEU 45 4.32 15 0.19 0.31 ++ ++ ++++ +++ *+++ peak 266 H LEU 45 - HB3 LEU 63 H LEU 45 - HG2 LYS 96 Upper HG3 LYS 44 - HA LYS 96 3.46 17 0.10 0.27 ++ + + +++++++*+++++ peak 6075 HA LYS 96 - HG2 LYS 96 Upper H LEU 45 - QD1 LEU 45 3.51 18 0.10 0.16 ++++ + ++*++++++++++ peak 1297 H LEU 45 - QD1 LEU 63 Upper HA LEU 45 - HG LEU 45 3.39 18 0.15 0.26 ++++ + ++++++++++++* peak 3994 HA LEU 45 - HG2 ARG 95 Upper HA LEU 45 - QD1 LEU 45 3.25 20 0.57 0.73 ++++*+++++++++++++++ peak 3995 Upper HB2 LEU 45 - QD2 LEU 45 3.09 19 0.08 0.10 +++*++ +++++++++++++ peak 4027 Upper HB2 LEU 45 - QD1 LEU 68 4.51 7 0.03 0.16 + + ++ *+ + peak 9294 QD1 LEU 68 - HB ILE 71 QD1 LEU 68 - HB2 LYS 73 QD1 LEU 68 - HB3 LYS 73 QD1 LEU 68 - HB2 LEU 81 QD1 LEU 68 - HB2 GLU 128 HA VAL 32 - HG3 GLU 37 Upper HB2 LEU 45 - QD TYR 76 3.72 19 0.13 0.32 ++ ++*++++++++++++++ peak 11238 HG LEU 45 - QD TYR 76 HB ILE 71 - QD TYR 76 HB2 LYS 44 - HG2 GLU 47 HB3 LYS 44 - HG2 GLU 47 Upper HB2 LEU 45 - QE TYR 76 3.33 10 0.03 0.16 ++ + + +* + +++ peak 2180 HG LEU 45 - QE TYR 76 HB ILE 71 - QE TYR 76 H ASP 110 - H GLU 112 Upper HB2 LEU 45 - HG2 ARG 95 2.46 6 0.02 0.11 + * + ++ + peak 6041 HG LEU 45 - HG2 ARG 95 HB2 ARG 95 - HG2 ARG 95 HG2 ARG 95 - HB2 LYS 96 Upper HB3 LEU 45 - H ALA 46 3.61 11 0.03 0.13 ++ +++*++ + + + peak 274 Upper HG LEU 45 - HA ARG 95 3.10 20 0.30 0.60 +++*++++++++++++++++ peak 6019 HA ARG 95 - HG2 ARG 95 Upper HG LEU 45 - HB2 ARG 95 2.40 17 0.08 0.18 +++++*+ ++++++ +++ + peak 6027 HB2 ARG 95 - HG2 ARG 95 Upper HG LEU 45 - HB3 ARG 95 2.47 20 0.54 0.54 +++++++++++++++*++++ peak 6035 HB3 ARG 95 - HG2 ARG 95 Upper HG LEU 45 - H LYS 96 3.52 17 0.19 0.35 *++ + ++ +++++++++++ peak 607 HG2 ARG 95 - H LYS 96 Upper QD1 LEU 45 - H ALA 46 4.21 15 0.05 0.14 + + + ++*+ ++++++++ peak 276 QD1 LEU 45 - H GLU 69 QD1 LEU 63 - H GLU 69 Upper QD2 LEU 45 - QE TYR 76 3.27 13 0.09 0.28 + ++++ ++ +++ * ++ peak 8208 QD2 LEU 45 - QD PHE 79 QD2 LEU 45 - QE TYR 102 HA PHE 93 - HB2 LYS 96 HB2 LYS 96 - HA GLU 98 HB2 LYS 20 - HA SER 99 HB3 LYS 20 - HA SER 99 HB2 LYS 96 - HA SER 99 Upper QD2 LEU 45 - QE TYR 76 2.81 19 0.13 0.24 ++++++++++++* ++++++ peak 8107 QD2 LEU 45 - QD PHE 79 QD2 LEU 45 - QE TYR 102 HA GLN 62 - HB2 LYS 65 HA GLN 62 - HB3 LYS 65 Upper H GLU 47 - HB2 GLU 47 3.20 20 0.21 0.33 +++++*++++++++++++++ peak 1304 H GLU 47 - HB2 GLU 48 H GLU 47 - HB3 GLU 48 H GLU 47 - HB3 GLU 87 Upper H GLU 47 - HB3 GLU 69 3.67 9 0.03 0.19 + + + + ++++ * peak 7650 HB3 GLU 66 - H LEU 70 HB3 GLU 69 - H LEU 70 HB3 GLU 69 - H LYS 73 Upper H GLU 47 - HG2 GLU 69 4.05 17 0.12 0.23 ++ +*++++++++++++ + peak 7651 HG2 GLU 69 - H LEU 70 H LEU 70 - HG3 GLU 111 HG2 GLU 69 - H LYS 73 Upper H GLU 47 - HG3 GLU 69 4.88 6 0.02 0.13 * + + + + + peak 7652 HG3 GLU 69 - H LEU 70 HG3 GLU 69 - H LYS 73 Upper HA LYS 49 - HD2 LYS 49 3.87 8 0.03 0.11 ++ ++ + * + + peak 4159 HA LYS 49 - HD3 LYS 49 Upper HB2 LYS 49 - HD2 LYS 49 2.97 9 0.10 0.29 * + +++ ++ + + peak 4115 HB2 LYS 49 - HD3 LYS 49 Upper HG3 LYS 53 - H ILE 54 4.17 14 0.09 0.66 +++*+ ++ ++++ + ++ peak 319 Upper H ILE 54 - HG12 ILE 54 4.28 12 0.04 0.14 ++ + +* ++ + ++ ++ peak 1352 Upper H ILE 54 - HG12 ILE 57 4.84 8 0.04 0.18 + +++++ * + peak 7584 HG12 ILE 57 - H SER 58 HG12 ILE 57 - H ASN 59 HG12 ILE 57 - H LYS 106 Upper HB ILE 54 - QD1 ILE 54 3.14 9 0.04 0.08 ++ + +*+ + + + peak 4406 Upper HB2 LEU 55 - H ARG 105 3.77 7 0.04 0.25 +*+ + + + + peak 1697 HB2 LEU 80 - H ARG 105 HB3 LEU 82 - H ARG 105 H ARG 105 - HG3 ARG 105 Upper QD1 LEU 55 - H ILE 56 3.21 8 0.06 0.34 + ++ + +*++ peak 1365 H ILE 56 - QG2 ILE 56 H ILE 56 - QD1 ILE 57 Upper HB ILE 56 - HB VAL 107 4.56 20 0.40 0.59 ++++*+++++++++++++++ peak 10316 HB2 LYS 106 - HB VAL 107 HB3 LYS 106 - HB VAL 107 Upper QG2 ILE 56 - HG12 ILE 56 3.01 19 0.11 0.15 ++++ ++++++*++++++++ peak 4477 Upper HG13 ILE 56 - H ILE 57 4.61 19 0.15 0.26 +++* +++++++++++++++ peak 343 Upper QD1 ILE 56 - H ILE 57 3.19 17 0.06 0.10 ++++ +++++++*+ ++++ peak 344 Upper HG13 ILE 57 - HA ARG 118 4.48 20 0.53 0.60 +++++++++++*++++++++ peak 10542 QG2 VAL 117 - HA ARG 118 Upper QD1 ILE 57 - H SER 58 4.62 19 0.21 0.36 ++++ +++++++++++++*+ peak 7586 QD1 ILE 57 - H ASN 59 QD1 ILE 57 - H LYS 106 Upper HB2 SER 58 - H ASP 60 3.66 9 0.03 0.15 + + + * ++ + ++ peak 11684 HA ASP 34 - H GLU 37 Upper HB2 SER 58 - QD1 LEU 64 3.94 9 0.03 0.12 + +*+ ++ + + + peak 7967 HB2 SER 58 - QD2 LEU 64 HB2 SER 58 - QG2 ILE 71 HB2 SER 58 - QD1 LEU 81 HB2 SER 58 - QD1 LEU 114 HA ASP 12 - H LYS 16 HA ASP 12 - H LEU 74 Upper HB2 SER 58 - QD1 LEU 64 3.91 9 0.03 0.17 +*+ ++ + + + + peak 11076 HB2 SER 58 - QD2 LEU 64 HB2 SER 58 - QG2 ILE 71 HB2 SER 58 - QD1 LEU 81 HB2 SER 58 - QD1 LEU 114 QG2 ILE 7 - HG12 ILE 18 QG2 ILE 7 - HB VAL 32 QG2 ILE 7 - HB2 LEU 55 Upper HB2 SER 58 - HB ILE 71 4.02 8 0.03 0.14 + * + ++ + ++ peak 10959 HA LYS 65 - HB ILE 71 HA LEU 68 - HB ILE 71 QD2 LEU 6 - H LYS 39 H LYS 39 - QD1 LEU 63 QD1 LEU 63 - H VAL 78 QD1 LEU 63 - H ILE 97 Upper HB2 SER 58 - HB ILE 71 3.91 7 0.02 0.12 + * + + + ++ peak 9734 HA LYS 65 - HB ILE 71 HA LEU 68 - HB ILE 71 HA SER 58 - QE MET 67 Upper HA LYS 61 - H LEU 63 4.12 17 0.07 0.19 +++*++++++++ + ++++ peak 11480 H LEU 63 - HA LEU 114 QG2 ILE 5 - HD3 LYS 17 HG13 ILE 5 - HD3 LYS 17 QG2 ILE 15 - HD3 LYS 17 HD3 LYS 17 - QD2 LEU 82 Upper HA LYS 61 - H LEU 63 2.87 13 0.16 0.49 ++ ++++++ +*+++ peak 11092 H LEU 63 - HA LEU 114 QD2 LEU 38 - QD1 LEU 80 QD1 LEU 80 - QD2 LEU 90 QD1 LEU 80 - QG2 VAL 104 Upper H GLN 62 - HG LEU 63 4.38 8 0.02 0.09 + + +++ ++ * peak 9664 H GLN 62 - HB3 LEU 64 H GLN 62 - HG LEU 64 H GLN 62 - HD3 LYS 65 Upper HA GLN 62 - H LEU 63 3.44 19 0.06 0.09 +++++++++++++ ++++*+ peak 377 Upper HG2 GLN 62 - H ASP 86 4.37 17 0.12 0.22 ++++++ ++*++++++ ++ peak 541 HG3 GLN 62 - H ASP 86 HG2 GLN 85 - H ASP 86 HG3 GLN 85 - H ASP 86 Upper H LEU 63 - QD2 LEU 63 3.89 12 0.05 0.19 + + ++ +*+++ + ++ peak 1413 Upper HG LEU 63 - H MET 67 5.02 8 0.03 0.13 + + ++ *+ + + peak 9698 H MET 67 - HG LEU 68 Upper HG LEU 63 - QD2 LEU 68 3.68 6 0.02 0.07 + + + * ++ peak 9735 HB3 LEU 64 - QD2 LEU 68 HG LEU 64 - QD2 LEU 68 HG SER 58 - QE MET 67 Upper QD2 LEU 63 - H LEU 64 4.49 14 0.05 0.14 +++ +*++++ + + +++ peak 389 Upper QD2 LEU 63 - H LYS 65 3.50 20 0.19 0.26 +++++++++++++++*++++ peak 746 H LYS 65 - QD2 LEU 81 QD2 LEU 81 - H ARG 118 H LYS 65 - QG1 VAL 117 QG1 VAL 117 - H ARG 118 Upper H LEU 64 - HG LEU 64 4.03 6 0.06 0.25 + * ++ ++ peak 4772 HG LEU 114 - H LYS 115 Upper H LEU 64 - HG LEU 64 4.08 6 0.04 0.20 + * ++ ++ peak 7884 H LEU 64 - HG LEU 114 HG LEU 114 - H LYS 115 Upper H LEU 64 - QD1 LEU 64 3.58 17 0.25 0.70 ++++++++*+++ ++ +++ peak 1420 H LEU 64 - QD1 LEU 114 Upper H LEU 64 - QD2 LEU 64 3.71 19 0.32 0.41 +++ +++++++++++*++++ peak 1421 H LEU 64 - QD1 LEU 81 Upper H LEU 64 - HA LYS 65 3.55 20 0.36 0.53 *+++++++++++++++++++ peak 8129 HA LYS 65 - H GLU 69 HA LYS 65 - H LYS 115 Upper H LEU 64 - HB3 GLU 66 3.49 16 0.04 0.06 ++ ++++++ +++*+++ + peak 5009 HB3 GLU 66 - H GLU 69 H GLU 69 - HB3 GLU 69 Upper H LEU 64 - HA MET 67 3.70 10 0.05 0.21 ++ ++ + ++++ * peak 11007 HA MET 67 - H GLU 69 HA MET 67 - H GLN 100 QD2 LEU 14 - HG3 GLN 83 Upper H LEU 64 - HA MET 67 4.39 8 0.03 0.15 ++ + + * + ++ peak 9986 HA MET 67 - H GLU 69 HA MET 67 - H GLN 100 H LEU 80 - QD2 LEU 82 QD2 LEU 82 - H LYS 94 Upper HA LEU 64 - QD1 LEU 64 3.40 20 0.23 0.61 +++*++++++++++++++++ peak 4756 HA LEU 64 - QD1 LEU 114 Upper HA LEU 64 - QD2 LEU 64 3.43 7 0.05 0.20 + + + * + + + peak 4757 HA LEU 64 - QD1 LEU 81 Upper HB2 LEU 64 - QD1 LEU 64 3.09 8 0.02 0.09 + + + +*+ + + peak 4781 Upper HB3 LEU 64 - QD2 LEU 81 3.44 17 0.10 0.20 + ++++++++++ +* ++++ peak 11636 HG LEU 64 - QD2 LEU 81 HD3 LYS 65 - QD2 LEU 81 QD2 LEU 81 - HB2 LEU 82 QD2 LEU 81 - HB ILE 116 Upper HB3 LEU 64 - H GLN 83 3.85 12 0.08 0.22 +++++ * ++++ + + peak 519 HB2 LEU 82 - H GLN 83 H GLN 83 - HG LEU 90 Upper HB3 LEU 64 - HZ PHE 93 2.81 14 0.09 0.27 ++++*++ +++++++ peak 11584 HG LEU 64 - HZ PHE 93 HD2 LYS 77 - HZ PHE 93 HD3 LYS 77 - HZ PHE 93 HB2 LEU 82 - HZ PHE 93 QD1 ILE 7 - QG2 THR 9 QD1 ILE 7 - QG1 VAL 32 QD1 ILE 7 - QG2 VAL 107 QD1 ILE 7 - QG2 VAL 117 Upper HG LEU 64 - QD PHE 93 3.52 10 0.04 0.13 ++ + ++* +++ + peak 10677 HD2 LYS 65 - QD PHE 93 HD3 LYS 65 - QD PHE 93 HG LEU 90 - QD PHE 93 H VAL 32 - QG2 ILE 56 H VAL 32 - QD1 ILE 57 H VAL 32 - QD2 LEU 63 Upper QD1 LEU 64 - QD PHE 79 3.77 9 0.06 0.26 + +* ++ + + + + peak 1989 QD1 LEU 74 - QD PHE 79 QD2 LEU 74 - QD PHE 79 QD PHE 79 - QD2 LEU 82 HA GLU 13 - H LYS 17 H LYS 17 - HA LYS 40 Upper QD1 LEU 64 - HB3 GLU 111 3.72 12 0.04 0.12 + + + ++ +++ + +*+ peak 10101 HB3 GLU 111 - QD1 LEU 114 QD1 LEU 70 - HA LYS 94 QD2 LEU 70 - HA LYS 94 QD1 LEU 90 - HA LYS 94 Upper QD2 LEU 64 - HB2 LYS 65 3.84 13 0.21 0.44 + * ++ ++ +++ +++ + peak 10458 QD2 LEU 64 - HB3 LYS 65 QD2 LEU 64 - HB2 LYS 115 QD2 LEU 64 - HB3 LYS 115 QD1 LEU 80 - HB2 LYS 115 QD2 LEU 80 - HB2 LYS 115 QD2 LEU 80 - HB3 LYS 115 HB2 LYS 65 - QD1 LEU 81 HB3 LYS 65 - QD1 LEU 81 QD1 LEU 81 - HB2 LYS 115 QD1 LEU 81 - HB3 LYS 115 Upper QD2 LEU 64 - HA LEU 68 3.36 15 0.14 0.37 +++++++ +++ * ++++ peak 10055 HA LEU 68 - QD1 LEU 80 HA LEU 68 - QD2 LEU 80 HA LEU 68 - QD1 LEU 81 HA LEU 68 - QD1 LEU 82 QD2 LEU 38 - HB3 GLU 87 HB3 GLU 87 - QD2 LEU 90 HB3 GLN 85 - QG2 VAL 104 HB3 GLU 87 - QG2 VAL 104 HB3 GLU 98 - QG2 VAL 104 Upper QD2 LEU 64 - H LYS 94 3.71 10 0.06 0.43 ++ + + ++ +*++ peak 9696 QD1 LEU 80 - H LYS 94 QD2 LEU 80 - H LYS 94 QD1 LEU 81 - H LYS 94 QD1 LEU 82 - H LYS 94 H LYS 94 - QG1 VAL 107 QG1 VAL 32 - H GLU 66 QD2 LEU 38 - H GLU 66 H GLU 66 - QD2 LEU 90 H GLU 66 - QG2 VAL 104 H GLU 66 - QG2 VAL 107 Upper QD2 LEU 64 - HB2 LYS 94 2.93 12 0.06 0.14 + + + +++ +*+ ++ + peak 8248 QD1 LEU 80 - HB2 LYS 94 QD2 LEU 80 - HB2 LYS 94 QD1 LEU 82 - HB2 LYS 94 HB2 LYS 65 - HA GLU 112 HB3 LYS 65 - HA GLU 112 HA GLU 112 - HB2 LYS 115 HA GLU 112 - HB3 LYS 115 Upper QD2 LEU 64 - HB3 TYR 102 3.55 11 0.06 0.19 + ++++ ++++* + peak 10677 QD1 LEU 80 - HB3 TYR 102 QD2 LEU 80 - HB3 TYR 102 QD1 LEU 82 - HB3 TYR 102 H VAL 32 - QG2 ILE 56 H VAL 32 - QD1 ILE 57 H VAL 32 - QD2 LEU 63 Upper QD2 LEU 64 - HA LYS 115 4.38 20 1.02 1.19 +++++++++++++++*++++ peak 10153 QD1 LEU 80 - HA LYS 115 QD2 LEU 80 - HA LYS 115 QD1 LEU 81 - HA LYS 115 QD1 LEU 82 - HA LYS 115 QG1 VAL 107 - HA LYS 115 QE PHE 79 - QG2 ILE 97 Upper QD2 LEU 64 - HA ILE 116 3.51 17 0.08 0.24 + +++ ++++++++++++* peak 8174 QD1 LEU 80 - HA ILE 116 QD2 LEU 80 - HA ILE 116 QD1 LEU 81 - HA ILE 116 QD1 LEU 82 - HA ILE 116 QG1 VAL 107 - HA ILE 116 HA ASN 88 - HB3 GLU 91 HA ASN 88 - HB2 GLU 92 Upper H LYS 65 - HD2 LYS 65 3.43 13 0.07 0.30 ++ +++ +* + +++ ++ peak 1429 H LYS 65 - HD3 LYS 65 H LYS 65 - HD2 LYS 115 H LYS 65 - HD3 LYS 115 Upper H LYS 65 - HG2 GLU 89 4.32 12 0.05 0.14 + + + ++++++ +*+ peak 7755 HG2 GLU 89 - H LEU 90 H LEU 90 - HG3 GLU 92 H LEU 90 - HG3 GLU 111 Upper H LYS 65 - HG3 ARG 118 3.80 11 0.08 0.21 + * + ++ ++++ ++ peak 1776 H ARG 118 - HG3 ARG 118 Upper H LYS 65 - HD3 ARG 118 5.02 6 0.02 0.08 * + +++ + peak 6899 H ARG 118 - HD3 ARG 118 Upper HA LYS 65 - HG3 LYS 65 3.76 9 0.03 0.10 + + *+++ + + + peak 4798 Upper HA LYS 65 - HD2 LYS 65 3.68 9 0.21 0.61 + * +++ +++ + peak 4800 HA LYS 65 - HD3 LYS 65 HA LYS 65 - HD2 LYS 115 HA LYS 65 - HD3 LYS 115 Upper HA LYS 65 - HB2 ARG 118 3.88 7 0.02 0.09 + + + *++ + peak 2159 HA LYS 115 - HB2 ARG 118 HA LYS 40 - H ARG 95 HA GLU 66 - H ARG 95 HA GLU 92 - H ARG 95 H ARG 95 - HA LYS 123 Upper HB2 LYS 65 - QE PHE 93 4.11 13 0.07 0.21 * + ++++ ++++ ++ + peak 10254 HB3 LYS 65 - QE PHE 93 HB2 LEU 81 - QE PHE 93 QE PHE 93 - HB VAL 104 QE PHE 93 - HB3 LYS 115 QE PHE 93 - HB2 LEU 127 QD PHE 51 - HG3 ARG 105 QE PHE 93 - HG3 ARG 105 HG3 ARG 105 - QE PHE 120 Upper HB2 LYS 65 - HD2 LYS 123 2.40 6 0.01 0.05 + +*+ + + peak 7083 HB3 LYS 65 - HD2 LYS 123 HB2 LYS 123 - HD2 LYS 123 Upper HG2 LYS 65 - H GLU 66 3.87 16 0.23 0.57 +++ ++++ +++*++++ + peak 402 H GLU 66 - HG2 LYS 115 Upper HG2 LYS 65 - H LYS 115 3.40 8 0.09 0.29 ++ ++ + * ++ peak 1753 H LYS 115 - HG2 LYS 115 Upper HG2 LYS 65 - HA LYS 115 3.51 13 0.07 0.18 +++ +++ *++ ++ ++ peak 6703 HA LYS 115 - HG2 LYS 115 Upper HG2 LYS 65 - H ILE 116 3.30 8 0.06 0.30 + + + *++ + + peak 729 HG2 LYS 115 - H ILE 116 Upper HD2 LYS 65 - HA GLU 66 3.43 9 0.03 0.16 + ++ + ++*+ + peak 10461 HD3 LYS 65 - HA GLU 66 HA GLU 112 - HD2 LYS 115 HA GLU 112 - HD3 LYS 115 Upper HD2 LYS 65 - H LYS 115 4.03 9 0.09 0.30 ++ +* + + + ++ peak 6759 HD3 LYS 65 - H LYS 115 H LYS 115 - HD2 LYS 115 H LYS 115 - HD3 LYS 115 Upper HD2 LYS 65 - HA LYS 115 3.59 11 0.24 0.61 +*+++ ++ ++ ++ peak 6706 HD3 LYS 65 - HA LYS 115 HA LYS 115 - HD2 LYS 115 HA LYS 115 - HD3 LYS 115 Upper H GLU 66 - HB2 GLU 66 3.19 6 0.07 0.30 + * + + + + peak 1434 H GLU 66 - HB3 MET 67 Upper H GLU 66 - HB3 GLU 66 3.23 14 0.17 0.28 + ++++++ + * + ++++ peak 1435 H GLU 66 - HB3 GLU 69 Upper H GLU 66 - HG3 GLU 66 3.87 10 0.04 0.11 + + +++ + +*++ peak 1437 H GLU 66 - HB2 MET 67 Upper HA GLU 66 - HG3 GLU 66 3.16 9 0.04 0.28 ++ ++ ++ + +* peak 4888 HA GLU 66 - HB2 GLU 69 Upper HA GLU 66 - H LEU 68 3.95 19 0.20 0.36 ++++++++++++*++ ++++ peak 11564 H LEU 68 - HA LYS 123 QD1 LEU 6 - HB2 GLU 66 QD1 LEU 6 - HB3 MET 67 Upper HA GLU 66 - HB2 GLU 69 3.40 6 0.04 0.26 +++ + *+ peak 8133 HB2 GLU 69 - HA GLU 92 HB2 GLN 100 - HA3 GLY 101 Upper HA GLU 66 - HB2 ARG 95 2.89 7 0.03 0.10 + +++++ * peak 8200 HA GLU 92 - HB2 ARG 95 HA LYS 123 - HB3 LYS 123 Upper HB2 GLU 66 - H LEU 68 3.60 9 0.05 0.21 + + + + + * +++ peak 417 HB3 MET 67 - H LEU 68 H LEU 68 - HB3 GLN 100 Upper HB3 GLU 66 - HG2 GLU 66 2.87 13 0.09 0.14 *+ ++ ++ + ++ ++++ peak 4904 Upper HB3 GLU 66 - H GLU 69 3.26 19 0.27 0.31 +++++++++++++*+++++ peak 1455 H GLU 69 - HB3 GLU 69 Upper HB3 GLU 66 - HG2 GLU 69 2.68 19 0.30 0.32 ++++*++++++++++++++ peak 5013 HB3 GLU 69 - HG2 GLU 69 HB3 GLU 69 - HG3 GLU 111 Upper HB3 GLU 66 - H LEU 70 3.68 15 0.07 0.21 + + +++++++++ ++ *+ peak 431 HB3 GLU 69 - H LEU 70 Upper HB3 GLU 66 - HA GLU 89 3.57 14 0.11 0.32 ++ +*++++ ++ ++ ++ peak 10003 HB2 GLU 87 - HA GLU 89 HA GLU 89 - HB2 GLU 91 HA GLU 89 - HB3 GLU 92 HA GLU 89 - HB2 GLU 111 HB2 ASN 8 - H GLN 83 Upper HB3 GLU 66 - HG LEU 90 4.80 9 0.04 0.23 + + ++ + ++ *+ peak 11129 HG LEU 64 - HB3 PHE 79 HB2 GLU 87 - HG LEU 90 HG LEU 90 - HB3 GLU 91 HG LEU 64 - HB2 LYS 94 HG LEU 90 - HB2 LYS 94 HB2 GLU 112 - HG LEU 114 HB3 GLU 112 - HG LEU 114 Upper HG3 GLU 66 - H MET 67 4.97 16 0.07 0.14 +++++++++ ++ + ++*+ peak 7635 Upper HG3 GLU 66 - H LEU 68 3.75 7 0.03 0.14 *+ ++ + ++ peak 416 HB2 MET 67 - H LEU 68 H LEU 68 - HB2 GLU 69 H LEU 68 - HB2 GLN 100 Upper HA MET 67 - QE MET 67 3.62 20 0.23 0.50 +++++++++++*++++++++ peak 4949 Upper HB2 MET 67 - HG LEU 68 5.94 8 0.03 0.12 ++ ++ + ++ * peak 11271 HB2 MET 67 - HG2 LYS 73 HB2 MET 67 - HG2 LYS 123 HB2 MET 67 - HB3 LEU 127 Upper QE MET 67 - HA LEU 68 4.01 7 0.03 0.30 + * + + + ++ peak 8146 HA LEU 68 - HB ILE 71 HA LEU 68 - HB2 LYS 73 HA LEU 68 - HB3 LYS 73 Upper H LEU 68 - QD1 LEU 68 3.90 10 0.03 0.12 + + ++ + + + ++ * peak 1450 Upper HA LEU 68 - QE TYR 76 3.46 18 0.15 0.30 +++++++++++* +++++ + peak 11449 HA LEU 68 - QD PHE 79 HA LEU 68 - QE TYR 102 HB2 GLN 25 - HB2 SER 72 HB2 GLN 25 - HB3 SER 72 Upper HB2 LEU 68 - H LYS 115 3.66 7 0.09 0.48 + + + ++ * + peak 720 HB2 LEU 114 - H LYS 115 H LYS 115 - HG2 ARG 118 Upper HB2 LEU 68 - H LYS 123 4.25 19 0.06 0.13 ++++++++*++++ ++++++ peak 1815 H LYS 123 - HD3 LYS 123 Upper HB3 LEU 68 - H LYS 115 3.66 9 0.04 0.23 + + + ++ + *++ peak 721 QB ALA 113 - H LYS 115 HB3 LEU 114 - H LYS 115 Upper HB2 GLU 69 - HG2 GLU 69 2.40 20 0.08 0.54 +++++++++++++++++++* peak 5017 Upper HB3 GLU 69 - HG2 GLU 69 2.47 11 0.02 0.03 + ++ + *+++++ + peak 6617 HB3 GLU 92 - HG3 GLU 92 HB2 GLU 111 - HG3 GLU 111 Upper HG2 GLU 69 - HB3 GLU 92 2.76 15 0.18 0.25 ++ ++*++ ++++++++ peak 5864 HG2 GLU 89 - HB3 GLU 92 HB3 GLU 92 - HG3 GLU 92 Upper H LEU 70 - HB2 LEU 70 3.34 17 0.16 0.23 ++ ++++++*++++ ++++ peak 1460 H LEU 70 - HB2 LYS 123 Upper H LEU 70 - QD2 LEU 70 3.94 19 0.20 0.34 ++++++++++++*++ ++++ peak 5062 Upper HA LEU 70 - QD1 LEU 70 3.36 20 0.34 0.51 +++++++++++++++*++++ peak 5056 Upper HA LEU 70 - QD2 LEU 70 3.03 6 0.08 0.31 + + ++ *+ peak 5063 Upper HA LEU 70 - HB ILE 71 3.51 17 0.08 0.17 + + ++++++ *++++++++ peak 8160 HA LEU 70 - HB2 LYS 73 HA LEU 70 - HB3 LYS 73 Upper HA LEU 70 - HG12 ILE 71 4.22 8 0.03 0.18 ++* + + + + + peak 11077 HA LEU 70 - HD2 LYS 73 HA LEU 70 - HD3 LYS 73 HA LEU 70 - HG3 LYS 123 Upper HA LEU 70 - HD2 LYS 73 4.11 9 0.04 0.18 +*+ + ++++ + peak 11661 HA LEU 70 - HD3 LYS 73 HA ARG 95 - HD2 LYS 96 HA ARG 95 - HD3 LYS 96 Upper HB2 LEU 70 - H ILE 71 3.55 7 0.02 0.07 + * + ++ + + peak 436 H ILE 71 - HB2 LYS 123 Upper QD1 LEU 70 - H ILE 71 4.23 16 0.11 0.23 * ++++++++++ +++ ++ peak 7657 QD1 LEU 70 - H LYS 94 Upper H ILE 71 - H LYS 73 3.60 11 0.04 0.16 ++++ * + ++ + + + peak 9317 H LYS 73 - H ALA 124 H ASP 34 - HB2 GLU 37 Upper HA ILE 71 - H LYS 73 3.62 10 0.04 0.14 + ++*++ ++ + + peak 9101 HB2 ASN 8 - QD2 LEU 64 HB2 ASN 8 - QD1 LEU 82 HB2 ASN 8 - QD1 LEU 114 Upper HB ILE 71 - QD TYR 76 4.13 10 0.04 0.18 +++ + * ++ + ++ peak 10326 HB ILE 71 - HE22 GLN 122 HG2 GLU 87 - QG2 THR 108 HG3 GLU 87 - QG2 THR 108 Upper QG2 ILE 71 - H SER 72 4.09 13 0.11 0.29 + +++++++*+ + ++ peak 444 Upper QG2 ILE 71 - HA SER 72 5.09 9 0.06 0.30 + * + ++ + + ++ peak 11371 Upper QG2 ILE 71 - H LEU 74 3.05 7 0.02 0.07 + ++ + + *+ peak 1492 H LYS 16 - QD1 LEU 74 H LEU 74 - QD1 LEU 74 H LYS 16 - QD2 LEU 74 H LEU 74 - QD2 LEU 74 Upper H LYS 73 - HD2 LYS 73 4.12 10 0.08 0.28 * + +++ + ++ + + peak 1483 H LYS 73 - HD3 LYS 73 Upper HA LYS 73 - HG2 LYS 73 3.98 9 0.08 0.25 +++++ ++ *+ peak 5127 Upper HA LYS 73 - HD2 LYS 73 3.59 14 0.17 0.47 ++++++++* + + +++ peak 5184 HA LYS 73 - HD3 LYS 73 Upper HG2 LYS 73 - HD2 LYS 73 2.40 6 0.02 0.09 +++ * + + peak 5187 HG2 LYS 73 - HD3 LYS 73 Upper QD1 LEU 74 - H GLY 75 4.38 6 0.02 0.07 ++ + + +* peak 468 QD2 LEU 74 - H GLY 75 Upper HB2 TYR 76 - H LYS 77 4.30 8 0.03 0.09 +++* + + ++ peak 474 Upper HB3 TYR 76 - H LYS 77 4.05 7 0.02 0.09 + + + + + +* peak 475 Upper QE TYR 76 - QG2 VAL 78 4.14 6 0.02 0.09 + + + + *+ peak 9873 QG2 VAL 78 - QD PHE 79 QG2 VAL 78 - QE TYR 102 Upper HD2 LYS 77 - HZ PHE 79 2.90 10 0.09 0.38 ++++ + *+ ++ + peak 7973 HD3 LYS 77 - HZ PHE 79 HD2 LYS 77 - HZ PHE 120 HD3 LYS 77 - HZ PHE 120 HA GLU 13 - HB2 LYS 16 HA GLU 13 - HB3 LYS 16 HB2 LYS 16 - HA LYS 40 HB3 LYS 16 - HA LYS 40 HB2 LYS 16 - HB2 SER 126 HB3 LYS 16 - HB2 SER 126 HB2 LYS 16 - HB3 SER 126 HB3 LYS 16 - HB3 SER 126 Upper HD3 LYS 77 - HG13 ILE 97 3.75 13 0.09 0.26 +++ +* ++++ ++ ++ peak 10346 HD2 LYS 77 - QD2 LEU 127 HD3 LYS 77 - QD2 LEU 127 HA VAL 107 - H ASP 109 Upper HA PHE 79 - HG3 GLU 91 3.76 15 0.07 0.21 ++ ++++ +++*+++ + + peak 4611 HA ASN 88 - HG3 GLU 91 HB3 LEU 45 - QD TYR 76 Upper HB3 PHE 79 - H PHE 120 3.91 17 0.10 0.23 ++++ +++++ +++++++ * peak 759 HG2 GLU 119 - H PHE 120 H PHE 120 - HB3 MET 121 Upper QD PHE 79 - QD1 LEU 127 3.87 12 0.03 0.09 + +*+ +++ + ++++ peak 2255 QE TYR 102 - QD1 LEU 127 HA2 GLY 125 - H LEU 127 HA3 GLY 125 - H LEU 127 Upper QE PHE 79 - H ALA 124 3.18 19 0.08 0.15 +*+++ ++++++++++++++ peak 2040 HA SER 35 - H LYS 40 HA GLU 37 - H LYS 40 H LYS 40 - HA LYS 44 H LYS 40 - HA LYS 96 Upper HZ PHE 79 - QD1 LEU 80 5.16 8 0.06 0.25 ++ * + + + + + peak 9935 QD1 LEU 80 - QD TYR 102 Upper HZ PHE 79 - QD1 ILE 97 4.25 10 0.07 0.30 + +++ * + ++ + + peak 9161 QD1 ILE 97 - QD TYR 102 H LEU 14 - HD2 LYS 16 H LEU 14 - HD3 LYS 16 Upper HZ PHE 79 - HD2 LYS 123 3.56 13 0.05 0.19 + ++ ++ ++*+++ ++ peak 9766 QD TYR 102 - HD2 LYS 123 QD1 LEU 6 - QD1 LEU 68 QD2 LEU 63 - QD1 LEU 68 QD1 LEU 68 - QD2 LEU 81 Upper HB3 LEU 80 - H LEU 81 4.05 12 0.05 0.31 ++ +++ +*++ ++ + peak 506 Upper HB3 LEU 80 - HB VAL 104 4.44 8 0.03 0.12 ++ + ++ * + + peak 11316 H LYS 40 - H MET 42 H MET 42 - H GLU 66 Upper QD2 LEU 80 - HA VAL 104 2.39 12 0.12 0.34 ++ + + + + *+ + + ++ peak 8228 HA LYS 96 - HB2 SER 99 HA LYS 96 - HB3 SER 99 Upper H LEU 81 - QD1 LEU 81 4.44 19 0.09 0.16 ++++++++++++ ++*++++ peak 5537 Upper HA LEU 81 - HZ PHE 120 3.01 17 0.13 0.26 +++ ++ + ++*++++++++ peak 7965 HA ASP 12 - HB ILE 15 Upper HA LEU 81 - HZ PHE 120 3.40 6 0.02 0.13 ++ ++ * + peak 8180 HA GLU 89 - HB2 GLU 92 HB2 GLU 92 - HA ARG 95 Upper HB2 LEU 81 - QD1 ILE 116 4.28 8 0.05 0.27 + + ++ + ++ * peak 10499 HB2 LYS 115 - QD1 ILE 116 HB3 LYS 115 - QD1 ILE 116 Upper HB3 LEU 81 - HZ PHE 120 3.78 11 0.03 0.09 + + + + +++++ *+ peak 10871 HG LEU 81 - HZ PHE 120 HB ILE 3 - QG2 VAL 22 HB ILE 18 - QG2 VAL 22 HB2 LYS 19 - QG2 VAL 22 Upper QD1 LEU 81 - H LEU 82 3.62 18 0.12 0.24 * ++++++ +++++++++++ peak 7720 Upper QD1 LEU 81 - H LEU 82 3.19 17 0.16 0.25 +++++++++++ +++ ++ * peak 1547 H LEU 82 - QD1 LEU 82 Upper QD2 LEU 81 - H LEU 82 4.64 6 0.02 0.11 * + + ++ + peak 516 Upper QD2 LEU 81 - QE PHE 93 3.42 6 0.05 0.23 + + + * + + peak 8238 QD2 LEU 81 - QE PHE 120 HA GLU 111 - HB2 LEU 114 Upper QD2 LEU 81 - QG2 ILE 116 3.90 6 0.03 0.18 + * ++ + + peak 11170 HE ARG 118 - HE22 GLN 122 Upper H LEU 82 - HB3 LEU 82 3.58 9 0.04 0.23 ++ + ++ +*+ + peak 1544 H LEU 82 - HB3 LEU 90 H LEU 82 - HG3 ARG 105 Upper H LEU 82 - QD2 LEU 82 3.83 18 0.17 0.32 ++*++++++++ +++ ++++ peak 1546 Upper HB2 LEU 82 - HG LEU 82 2.40 18 0.11 0.24 +++++++++++ +++ ++*+ peak 5574 HG LEU 82 - HG LEU 90 Upper HB2 LEU 82 - QD2 LEU 82 3.13 17 0.04 0.06 +++++++++++ +++ ++ * peak 5581 Upper HB3 LEU 82 - H LYS 94 3.27 11 0.07 0.20 + + +++ ++*++ + peak 1620 HB3 LEU 90 - H LYS 94 H LYS 94 - HB3 LYS 94 Upper HG LEU 82 - H GLN 83 4.59 19 0.18 0.31 +++++++++++ ++++++*+ peak 7725 Upper H GLN 83 - HG2 GLN 83 4.58 7 0.02 0.11 ++ ++ + * + peak 1552 Upper H GLN 83 - HG3 GLN 83 4.51 17 0.28 0.47 ++*+++++++ ++ +++++ peak 1553 H GLN 83 - HB VAL 107 Upper HB3 GLN 83 - H VAL 107 4.03 15 0.10 0.26 +++++ + +++++*+++ peak 681 HG3 LYS 106 - H VAL 107 H VAL 107 - QB ALA 113 Upper HB3 GLN 83 - H GLU 112 4.17 19 0.21 0.29 ++++++ ++*++++++++++ peak 10398 H GLU 112 - QB ALA 113 Upper HG3 GLN 83 - H THR 108 3.56 11 0.11 0.41 + +++++++ ++ * peak 688 HB VAL 107 - H THR 108 Upper HG3 GLN 83 - HB THR 108 6.15 11 0.05 0.17 +*+ ++ ++ ++ + + peak 11190 HB VAL 107 - HB THR 108 Upper HE21 GLN 83 - QG2 THR 108 3.82 16 0.10 0.35 + +++++++ ++++*+ + + peak 2060 HE22 GLN 83 - QG2 THR 108 HA GLU 41 - H LYS 44 H LYS 44 - HA ALA 46 H LYS 44 - HA GLU 47 Upper H ASP 84 - HB3 ASP 110 3.97 9 0.05 0.21 ++ + + +++* + peak 7868 HB3 ASP 110 - H GLU 111 Upper H GLN 85 - HB3 GLN 85 3.31 8 0.09 0.30 + *++++ + + peak 1563 Upper HB2 GLN 85 - H ASP 86 3.67 8 0.04 0.26 ++ ++ + ++* peak 7737 H ASP 86 - HB2 GLU 98 HB2 GLU 98 - H ARG 105 HB2 GLN 85 - H ASP 110 Upper HB3 GLN 85 - H ASP 86 3.54 13 0.08 0.23 + +*++++++ ++ ++ peak 7738 H ASP 86 - HB3 GLU 87 H ASP 86 - HB2 GLU 89 H ASP 86 - HB3 GLU 89 HB3 GLN 85 - H ASP 110 Upper HG2 GLN 85 - H ASP 86 4.48 13 0.04 0.11 +++ + + *+++ ++ ++ peak 7740 HG3 GLN 85 - H ASP 86 Upper H ASP 86 - HB2 ASP 86 3.35 12 0.13 0.42 +++* ++ + ++++ + peak 1570 Upper HB3 ASP 86 - H GLU 87 4.19 6 0.02 0.10 +++ * ++ peak 7743 Upper H GLU 87 - HB2 GLU 87 3.46 14 0.08 0.18 ++*+ ++ +++ + ++++ peak 1574 Upper HA GLU 87 - HG2 GLU 87 3.05 15 0.18 0.35 ++++ ++ *++ + +++++ peak 5722 HA GLU 87 - HG3 GLU 87 Upper HB2 GLU 87 - H ASN 88 3.75 8 0.04 0.15 ++ +*++ + + peak 550 H ASN 88 - HB2 GLU 103 H ASN 88 - HB2 GLU 111 Upper HB3 GLU 87 - H ASN 88 3.65 14 0.11 0.32 ++ + ++ +++ + ++*++ peak 551 H ASN 88 - HB2 GLU 89 H ASN 88 - HB3 GLU 89 Upper HG2 GLU 87 - H GLU 89 3.89 12 0.05 0.14 + ++*+ ++ ++++ + peak 7872 HG3 GLU 87 - H GLU 89 H GLU 89 - HG2 GLU 111 HG2 GLU 87 - H GLU 112 HG3 GLU 87 - H GLU 112 HG2 GLU 111 - H GLU 112 Upper HG2 GLU 87 - QD1 LEU 90 4.59 13 0.08 0.20 +*++++ ++ ++ ++ + peak 11569 HG3 GLU 87 - QD1 LEU 90 QD1 LEU 90 - HG3 GLU 91 Upper H GLU 89 - HB3 GLU 111 3.43 19 0.13 0.18 +++++++ +++++++++*++ peak 6603 H GLU 111 - HB3 GLU 111 Upper HA GLU 89 - H LEU 90 3.32 20 0.22 0.25 ++++++++*+++++++++++ peak 7752 Upper HB2 GLU 89 - H PHE 93 2.93 7 0.09 0.70 ++ ++ + * + peak 581 HB3 GLU 89 - H PHE 93 HB3 GLU 91 - H PHE 93 HB2 GLU 92 - H PHE 93 Upper HG2 GLU 89 - HA GLU 92 3.11 6 0.06 0.40 + + + +*+ peak 5872 HA GLU 92 - HG3 GLU 92 Upper H LEU 90 - HG LEU 90 4.15 10 0.13 0.45 ++++ + ++* + + peak 1594 Upper H LEU 90 - QD2 LEU 90 4.11 8 0.06 0.18 +++* + + + + peak 1596 Upper HA LEU 90 - QD1 LEU 90 3.27 10 0.26 0.58 + + ++ + +* +++ peak 5804 Upper HA LEU 90 - QD2 LEU 90 3.27 8 0.19 0.64 ++*+ + + + + peak 5781 Upper HB2 LEU 90 - QD1 LEU 90 3.08 9 0.03 0.10 ++*+ + + + + + peak 5805 Upper HB2 LEU 90 - QD2 LEU 90 3.14 10 0.02 0.05 + + *+ + ++ +++ peak 5812 Upper HG LEU 90 - H GLU 91 4.39 10 0.06 0.18 + + ++ + + ++ + * peak 570 Upper QD1 LEU 90 - H GLU 91 4.32 7 0.04 0.24 + + * + + ++ peak 571 Upper QD2 LEU 90 - H GLU 91 4.32 19 0.18 0.26 +++ +++++++++++*++++ peak 572 Upper QD2 LEU 90 - HD2 LYS 106 3.94 6 0.02 0.08 * ++ + + + peak 10290 QD2 LEU 90 - HD3 LYS 106 HD2 LYS 106 - QG2 VAL 107 HD3 LYS 106 - QG2 VAL 107 Upper QD2 LEU 90 - QG2 THR 108 3.69 7 0.03 0.11 + ++ + *+ + peak 10322 QG2 VAL 107 - QG2 THR 108 Upper H GLU 91 - HB3 GLU 91 3.20 19 0.18 0.29 ++++++++++++++ ++*++ peak 1600 H GLU 91 - HB2 GLU 92 H GLU 91 - HB2 LYS 94 Upper H GLU 91 - HB3 GLU 91 3.41 20 0.15 0.19 +++++++++++++++*++++ peak 5829 Upper HA GLU 91 - HB2 GLU 91 2.89 20 0.11 0.13 ++++++++++++++++++*+ peak 5819 Upper HA GLU 91 - H GLU 92 3.41 20 0.14 0.16 +++++++++++++++++++* peak 574 Upper HB2 GLU 91 - H PHE 93 3.09 9 0.05 0.31 + + + +++ +*+ peak 582 HB3 GLU 92 - H PHE 93 H PHE 93 - HB VAL 107 Upper HB3 GLU 91 - HG3 GLU 91 2.75 12 0.13 0.26 + +* + +++ + ++++ peak 5834 Upper H GLU 92 - HA ARG 95 3.27 19 0.14 0.27 +++++*++++++++++++ + peak 10056 H PHE 93 - HA ARG 95 HA ARG 95 - H SER 99 HA ARG 95 - H GLU 128 QD2 LEU 38 - HB2 GLU 87 HB2 GLU 87 - QD2 LEU 90 HB2 GLU 87 - QG2 VAL 104 Upper H GLU 92 - HB2 SER 126 4.09 7 0.02 0.16 + * ++ + + + peak 9263 H GLU 92 - HB3 SER 126 H PHE 93 - HB2 SER 126 H PHE 93 - HB3 SER 126 HB2 SER 126 - H GLU 128 HB3 SER 126 - H GLU 128 QD2 LEU 6 - HD3 ARG 30 HD3 ARG 30 - QG2 ILE 54 Upper HA GLU 92 - HG3 GLU 119 3.41 12 0.06 0.18 + * + +++ ++ +++ + peak 6932 HA GLU 119 - HG3 GLU 119 HG3 GLU 119 - HA PHE 120 Upper HA PHE 93 - HG3 LYS 96 3.81 7 0.02 0.11 ++* + + + + peak 9306 HG3 LYS 96 - HA GLU 98 HG3 LYS 96 - HA SER 99 HA SER 99 - HG2 LYS 115 H ASN 33 - HB2 GLU 37 Upper HA PHE 93 - HD2 LYS 96 3.42 6 0.02 0.08 + + + + +* peak 2215 HA PHE 93 - HD3 LYS 96 HD2 LYS 20 - HA SER 99 HD3 LYS 20 - HA SER 99 HD2 LYS 96 - HA SER 99 HD3 LYS 96 - HA SER 99 H ALA 113 - H GLU 119 H VAL 117 - H GLU 119 Upper H LYS 94 - HG3 LYS 94 4.08 6 0.06 0.36 *+ + + + + peak 1622 Upper HA LYS 94 - QG2 ILE 97 4.40 14 0.08 0.21 ++ +++++ + +*++++ peak 9064 QD1 ILE 5 - HA VAL 22 QD1 ILE 18 - HA VAL 22 QD1 ILE 5 - HA3 GLY 26 QD1 ILE 5 - HA ALA 124 Upper HA LYS 94 - QD1 ILE 97 3.17 11 0.05 0.24 + + *+++ +++ + + peak 8276 HA VAL 117 - HB2 PHE 120 Upper HA LYS 94 - QD1 ILE 97 4.21 11 0.05 0.44 + + *++ + +++++ peak 9255 HB2 LYS 19 - H ARG 30 HB3 GLN 28 - H ARG 30 Upper HG3 LYS 94 - H ARG 95 4.67 7 0.02 0.15 + ++*+ ++ 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 - HG3 ARG 95 3.37 7 0.12 0.51 * + + ++ + + peak 6020 Upper HB2 ARG 95 - HG3 ARG 95 2.93 18 0.07 0.08 +++++*+++++++++++ + peak 6049 Upper HB2 ARG 95 - HA LYS 96 2.78 6 0.05 0.23 + * + + ++ peak 6073 HA LYS 96 - HB2 LYS 96 Upper HA LYS 96 - H ILE 97 3.49 20 0.08 0.08 +++++++++++++++*++++ peak 7795 Upper HB3 LYS 96 - HG3 LYS 96 2.97 9 0.02 0.04 * ++ +++++ + peak 6096 Upper HG3 LYS 96 - HD2 LYS 96 2.43 8 0.02 0.05 *++ + +++ + peak 6136 HG3 LYS 96 - HD3 LYS 96 Upper HA ILE 97 - QD1 ILE 97 3.74 8 0.04 0.17 ++ ++* + ++ peak 6197 Upper HG13 ILE 97 - H VAL 104 3.23 12 0.12 0.32 +++++++ + + + + * peak 1690 H VAL 104 - QG1 VAL 104 Upper QD1 ILE 97 - HB2 TYR 102 3.93 10 0.03 0.13 +++*+ ++ + + + peak 9306 H ASN 33 - HB2 GLU 37 Upper HB2 GLU 98 - HG2 GLU 98 2.92 15 0.05 0.09 ++ +++*++++ +++ + + peak 6223 Upper HG2 GLU 98 - H SER 99 4.78 6 0.03 0.15 +*+ + ++ peak 632 Upper QD TYR 102 - H GLU 103 4.50 15 0.10 0.20 ++++++++ +* ++ ++ + peak 4699 Upper HB3 GLU 103 - H VAL 104 3.58 9 0.09 0.42 ++ ++ * ++ + + peak 660 Upper H VAL 104 - QG2 VAL 104 3.34 15 0.21 0.60 ++ + +++++ ++++++ * peak 1691 Upper HB2 ARG 105 - H LYS 106 3.76 7 0.05 0.28 ++++ + *+ peak 670 Upper HB3 ARG 105 - H LYS 106 3.78 8 0.05 0.36 + + +* +++ + peak 671 HG2 ARG 105 - H LYS 106 Upper HA LYS 106 - QG2 VAL 107 5.09 19 0.20 0.31 +++++++++++++++*++ + peak 10306 Upper HG2 LYS 106 - HE2 LYS 106 3.26 10 0.06 0.19 ++++ + *+ + + + peak 6529 HG2 LYS 106 - HE3 LYS 106 Upper HG3 LYS 106 - HE2 LYS 106 3.06 6 0.05 0.19 + + + + +* peak 6530 HG3 LYS 106 - HE3 LYS 106 Upper H VAL 107 - HB VAL 107 3.75 7 0.02 0.07 + * ++ + ++ peak 1712 Upper H VAL 107 - QG2 VAL 107 3.64 20 0.26 0.43 ++++++*+++++++++++++ peak 6545 Upper HB VAL 107 - H ASP 110 4.34 9 0.03 0.13 *+++ + + + ++ peak 10365 H ASP 110 - HB2 GLU 111 H ASP 110 - HB2 GLU 112 H ASP 110 - HB3 GLU 112 Upper HA THR 108 - H ASP 109 3.40 20 0.12 0.13 +++++++++++++++++*++ peak 692 Upper HB THR 108 - H ASP 109 3.48 19 0.19 0.27 ++++++++ +++++++*+++ peak 693 Upper QG2 THR 108 - H ASP 109 3.83 19 0.16 0.22 +++*++++ +++++++++++ peak 694 Upper H ASP 109 - HB2 ASP 109 3.32 9 0.11 0.26 +++ + + ++* + peak 1721 Upper HB2 ASP 109 - H ASP 110 3.53 9 0.13 0.47 + + + ++* + ++ peak 697 Upper HB3 ASP 109 - H ASP 110 3.42 16 0.23 0.62 +++++++ +++++++ +* peak 698 Upper H ASP 110 - H ALA 113 4.36 20 0.24 0.36 +*++++++++++++++++++ peak 11457 H ASP 110 - H VAL 117 HG3 LYS 65 - QG2 VAL 107 HG LEU 81 - QG2 VAL 107 Upper H ASP 110 - QB ALA 113 3.67 11 0.05 0.17 + + + ++ +++ *+ + peak 2216 HA ILE 116 - H GLU 119 Upper HA GLU 111 - QB ALA 113 3.35 8 0.03 0.11 + + +++ +* + peak 4646 HA GLU 111 - HB3 LEU 114 HB2 LEU 6 - QD PHE 79 HG LEU 6 - QD PHE 79 QD PHE 79 - QB ALA 124 Upper HA GLU 111 - QB ALA 113 3.31 18 0.43 0.75 +++ +++++ ++*+++++++ peak 9556 HA GLU 111 - HB3 LEU 114 HB ILE 15 - QD1 ILE 57 QD1 ILE 57 - HB2 LEU 81 QD1 ILE 57 - HG2 MET 121 Upper HB3 GLU 111 - H GLU 112 3.43 15 0.06 0.18 +++++++++ ++ ++ *+ peak 706 Upper H GLU 112 - HG2 GLU 112 3.45 14 0.27 0.54 ++ * +++++ ++++ + + peak 6645 H GLU 112 - HG3 GLU 112 Upper HG2 GLU 112 - H ALA 113 3.88 14 0.12 0.33 + + ++ ++++++ ++ +* peak 7878 HG3 GLU 112 - H ALA 113 HG2 GLU 112 - H VAL 117 HG3 GLU 112 - H VAL 117 Upper H ALA 113 - HA LEU 114 3.80 12 0.04 0.13 + +*+ + +++ +++ + peak 2206 HA LEU 114 - H VAL 117 Upper H ALA 113 - QD2 LEU 114 3.60 14 0.09 0.38 ++ * ++++++++ ++ + peak 741 H ALA 113 - QD1 ILE 116 QD1 ILE 116 - H VAL 117 Upper H ALA 113 - HG12 ILE 116 4.26 6 0.03 0.16 + * + + + + peak 739 HG12 ILE 116 - H VAL 117 Upper H ALA 113 - HB VAL 117 2.89 20 0.08 0.12 +++++++++*++++++++++ peak 1768 H VAL 117 - HB VAL 117 Upper H LEU 114 - QD2 LEU 114 3.70 7 0.08 0.32 + + ++ * ++ peak 1748 H LEU 114 - QD1 ILE 116 Upper HA LEU 114 - QD1 LEU 114 3.59 18 0.25 0.53 +++++++++ +++++*+ ++ peak 6686 Upper QD1 LEU 114 - H LYS 115 4.56 13 0.10 0.34 + ++++ + +++*+ + + peak 723 Upper QD2 LEU 114 - H LYS 115 4.54 8 0.08 0.35 +++ + + +* + peak 7886 Upper HB ILE 116 - HG12 ILE 116 2.51 6 0.04 0.17 *++ ++ + peak 6812 Upper HA VAL 117 - HB3 PHE 120 3.58 8 0.04 0.14 + *++ + + ++ peak 9502 QG2 VAL 29 - HB2 LEU 55 HB2 LEU 55 - QG2 VAL 104 Upper HA ARG 118 - HG2 ARG 118 3.79 10 0.03 0.08 + + +* ++++ ++ peak 6855 Upper HB2 ARG 118 - H GLU 119 3.97 10 0.03 0.10 + + ++ ++++ +* peak 749 Upper HB3 ARG 118 - H GLU 119 3.55 11 0.06 0.15 + + + ++ ++*+ ++ peak 10546 Upper H GLU 119 - H MET 121 3.56 18 0.21 0.35 ++++++++++++ ++++*+ peak 11064 QG1 VAL 32 - HG2 GLU 66 QD2 LEU 38 - HG2 GLU 66 HG2 GLU 66 - QD2 LEU 90 HG2 GLU 66 - QG2 VAL 107 Upper H MET 121 - HG2 MET 121 3.93 6 0.06 0.24 ++* ++ + peak 1797 H MET 121 - HB3 LYS 123 Upper H MET 121 - QE MET 121 4.32 7 0.05 0.25 + + * + ++ + peak 1799 H MET 121 - HD2 LYS 123 Upper HA MET 121 - QE MET 121 3.52 18 0.21 0.61 ++*++++ ++++ +++++++ peak 7021 Upper HB2 MET 121 - H GLN 122 3.25 12 0.03 0.13 + + + ++ ++ ++++* peak 771 Upper HA GLN 122 - HG2 GLN 122 3.70 6 0.02 0.18 + + + * + + peak 7031 Upper HB2 GLN 122 - HA LYS 123 3.19 20 0.50 0.59 +++++++++++*++++++++ peak 8292 HB3 GLN 122 - HA LYS 123 Upper H LYS 123 - HB2 LYS 123 3.50 6 0.02 0.07 + ++ *+ + peak 1810 Upper H LYS 123 - HG2 LYS 123 4.35 14 0.19 0.28 ++*+ + ++++ +++++ peak 1812 Upper HA LYS 123 - HB3 LYS 123 2.84 20 0.13 0.18 ++++++++*+++++++++++ peak 8300 Upper HA LYS 123 - HD2 LYS 123 3.56 20 0.75 0.86 ++++++++++++*+++++++ peak 7073 Upper HA LYS 123 - HD3 LYS 123 3.53 20 0.31 0.43 ++++++++++++*+++++++ peak 7074 Upper HB3 LYS 123 - HD3 LYS 123 3.07 20 0.60 0.74 ++++++++*+++++++++++ peak 7130 Upper HG2 LYS 123 - HD3 LYS 123 2.91 20 0.08 0.09 +++++++++++++*++++++ peak 7104 Upper HG3 LYS 123 - HD2 LYS 123 2.75 20 0.24 0.26 +++++++++++++*++++++ peak 7122 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 14 0.05 0.16 +++++*+ + ++ ++++ peak 807 Upper HG LEU 127 - H GLU 128 3.74 9 0.02 0.07 ++++ + + * ++ peak 808 Upper QD2 LEU 127 - H GLU 128 4.25 11 0.02 0.05 + +* ++ + + + ++ + peak 809 Upper H GLU 128 - HB3 GLU 128 3.23 16 0.21 0.37 +++++ ++++++++ + +* peak 1838 VdW CG2 ILE 3 - C ILE 3 2.90 12 0.19 0.28 + +++++* ++ + ++ VdW O LEU 4 - HA VAL 78 2.30 6 0.14 0.32 ++ + + * + VdW HG LEU 6 - CD2 LEU 64 2.60 7 0.13 0.33 + + ++ + * + VdW O ASP 12 - HG2 LYS 16 2.30 14 0.28 0.47 *++ ++ + ++ +++++ + VdW HA LEU 14 - CD1 LEU 14 2.60 7 0.16 0.36 + +++ *+ + VdW O LEU 14 - N ILE 18 2.75 6 0.12 0.31 *+ + ++ + VdW H ILE 15 - HG13 ILE 15 1.95 6 0.15 0.37 + * + + ++ VdW H LYS 16 - CG LYS 16 2.55 18 0.28 0.38 ++++++++++ *+++ ++++ VdW H LYS 16 - HG2 LYS 16 1.95 14 0.22 0.37 +++++ ++ + +*++++ VdW CG2 ILE 18 - C ILE 18 2.90 7 0.15 0.33 + ++ + +*+ VdW O LYS 20 - N GLU 23 2.75 11 0.26 0.42 ++ ++ ++ ++ +*+ VdW CG1 VAL 29 - C VAL 29 2.90 14 0.19 0.30 +++++ +++ +*+++ + VdW CG1 VAL 29 - O VAL 29 2.90 6 0.13 0.27 ++ ++ * + VdW O ARG 30 - HG13 ILE 57 2.30 7 0.14 0.34 +++* + ++ VdW CG2 VAL 32 - HG3 GLU 41 2.60 8 0.13 0.33 + *++++ + + VdW HG LEU 38 - C LEU 38 2.50 20 0.28 0.36 +++++++++++++*++++++ VdW O LEU 38 - HB2 GLU 41 2.30 9 0.18 0.42 *++ + +++ ++ VdW CA LYS 40 - HD3 LYS 40 2.60 10 0.20 0.43 +++ + +++ + * + VdW HA LYS 40 - HD3 LYS 40 2.00 10 0.12 0.28 +++ + +++ + * + VdW HB3 LYS 40 - HG2 LYS 44 2.00 11 0.20 0.40 + ++ + + +++ ++* VdW O LYS 40 - N LYS 44 2.75 20 0.56 0.68 +++++++++++++++++*++ VdW O LYS 40 - H LYS 44 1.80 20 0.46 0.64 +++++++++++++++++*++ VdW O LYS 40 - CB LYS 44 2.90 19 0.32 0.40 + *+++++++++++++++++ VdW O LYS 40 - CG LYS 44 2.90 15 0.31 0.48 ++++++*++++ ++++ VdW CG2 ILE 54 - C ILE 54 2.90 6 0.17 0.31 + + *+ ++ VdW CA ILE 56 - CD1 ILE 56 3.00 11 0.19 0.25 +*+ +++ + +++ + VdW HA ILE 56 - CD1 ILE 56 2.60 18 0.23 0.31 ++++ +++++ +++*+++++ VdW CD2 LEU 64 - C LEU 64 3.10 13 0.28 0.48 + + ++ *+ +++++ + + VdW CD2 LEU 64 - O LEU 64 2.90 11 0.22 0.41 + +* ++ +++ + + + VdW CD2 LEU 64 - HG LEU 68 2.60 8 0.13 0.31 + ++ * ++ + + VdW HB3 MET 67 - CE MET 67 2.60 8 0.15 0.27 + ++ * + +++ VdW O MET 67 - HG12 ILE 71 2.30 10 0.17 0.44 + +* ++ ++ + ++ VdW O LEU 68 - HG13 ILE 71 2.30 7 0.14 0.37 + ++ + + *+ VdW N ILE 71 - CG1 ILE 71 2.85 9 0.15 0.24 + +++ ++* + + VdW H ILE 71 - CG1 ILE 71 2.55 12 0.24 0.41 + ++++++*+ + ++ VdW CG PHE 79 - HB3 PHE 120 2.60 6 0.15 0.28 ++ +++ * VdW CD1 LEU 81 - CB ILE 116 3.20 6 0.15 0.28 + + + ++ * VdW CD1 LEU 81 - HB ILE 116 2.60 19 0.43 0.66 +++++++++++++*+++++ VdW HD11 LEU 81 - HB ILE 116 2.00 6 0.13 0.33 * + ++ + + VdW O LYS 94 - N GLU 98 2.75 9 0.17 0.41 + + + + + +++* VdW H ARG 95 - CG ARG 95 2.55 8 0.16 0.27 ++ * + ++ ++ VdW H ARG 95 - HG3 ARG 95 1.95 12 0.17 0.32 ++ + + ++ +* +++ + VdW HB ILE 97 - CG2 VAL 104 2.60 6 0.11 0.33 + *+ + + + VdW H TYR 102 - CG TYR 102 2.55 9 0.19 0.38 + +++ + + * ++ VdW H TYR 102 - CD1 TYR 102 2.55 8 0.13 0.40 ++ +* + +++ VdW CG1 VAL 104 - C VAL 104 2.90 14 0.23 0.33 ++++++++ + + +*+ + VdW HG2 ARG 105 - CG2 ILE 116 2.60 6 0.15 0.34 + + + * + + VdW CG2 VAL 107 - C VAL 107 2.90 9 0.13 0.24 ++ * ++ + ++ + VdW CG2 VAL 107 - N THR 108 3.05 10 0.14 0.25 +++ + + ++ +* + VdW CG LYS 115 - C LYS 115 2.90 6 0.10 0.24 + * + + ++ VdW O LYS 115 - HG2 ARG 118 2.30 10 0.14 0.34 + + + ++ +*+ ++ VdW N VAL 117 - CG2 VAL 117 2.85 6 0.19 0.21 + + ++ * + VdW H VAL 117 - CG2 VAL 117 2.55 20 0.25 0.29 ++++++++++++++*+++++ VdW HB3 MET 121 - CE MET 121 2.60 9 0.13 0.37 * +++ + + +++ VdW H GLN 122 - CG GLN 122 2.55 6 0.14 0.25 + + * ++ + Angle PSI ASN 8 115.90 155.90 20 8.01 9.98 +++++++++++*++++++++ Angle PHI THR 9 -122.60 -78.40 20 7.81 9.23 +++++++++++*++++++++ Ori 1 H ASN 10 - N ASN 10 2.34 20 1.58 2.92 ++++++++++*+++++++++ Ori 2 H ASN 11 - N ASN 11 -10.09 12 0.28 0.75 + + * ++ ++++++ + Ori 2 H GLU 21 - N GLU 21 -8.42 13 0.42 1.60 ++++*++ ++ ++++ Ori 1 H GLY 26 - N GLY 26 -6.15 8 0.14 0.69 + + + + + *++ Ori 1 H ASP 31 - N ASP 31 -3.56 7 0.20 0.71 +++ ++ * + Ori 2 H VAL 32 - N VAL 32 5.97 7 0.22 0.82 + ++ + + *+ Ori 1 H VAL 32 - N VAL 32 0.70 11 0.35 1.33 *+ + ++ +++ +++ Ori 1 H ASP 34 - N ASP 34 12.82 9 0.25 0.96 ++++ + + + +* Ori 2 H GLU 41 - N GLU 41 -3.60 9 0.38 1.45 + *+ + ++++ + Ori 2 H MET 42 - N MET 42 -4.44 19 0.97 1.62 ++++++*++++++ ++++++ Ori 2 H LYS 53 - N LYS 53 7.35 8 0.21 1.06 ++ + ++*+ + Ori 2 H ASP 60 - N ASP 60 0.19 6 0.15 0.70 + + + + +* Ori 1 H LEU 63 - N LEU 63 0.62 16 0.52 1.13 +++ + ++++++++++* + Ori 1 H ILE 71 - N ILE 71 14.02 6 0.10 0.46 + + ++ + * Ori 2 H GLN 85 - N GLN 85 -0.63 12 0.39 1.04 ++++ + + + ++ +* + Ori 2 H ASP 86 - N ASP 86 4.04 10 0.24 0.69 +++ + + +++ +* Ori 1 H GLU 92 - N GLU 92 5.79 8 0.22 1.03 + ++++ + * + Ori 1 H LYS 94 - N LYS 94 7.83 6 0.13 0.50 + + + + + * Ori 1 H SER 99 - N SER 99 6.65 10 0.38 1.66 +++ ++++ + +* Ori 2 H TYR 102 - N TYR 102 4.18 9 0.20 0.67 + * + + ++ ++ + Ori 1 H ASP 109 - N ASP 109 -1.13 7 0.20 0.84 +++ + +* + Ori 2 H GLU 111 - N GLU 111 -0.06 6 0.10 0.49 + + +* ++ Ori 2 H ALA 124 - N ALA 124 -16.18 19 0.60 1.00 ++ +++++*+++++++++++ Ori 1 H LEU 127 - N LEU 127 6.19 10 0.22 0.72 + + + + *++++ + 558 violated distance restraints. 55 violated van der Waals restraints. 2 violated angle restraints. 24 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.968 +/- 0.002 (0.964..0.973, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 22.233 +/- 0.774 % (20.441..23.381) Q normalized by tensor : 20.007 +/- 0.829 % (18.246..21.338) Alignment tensor magnitude : 6.456 +/- 0.117 Hz (6.260..6.733, best 6.508; input 6.508) Alignment tensor rhombicity : 0.581 +/- 0.031 (0.527..0.653, best 0.581; input 0.581) Orientation 2: Correlation coefficient : 0.962 +/- 0.002 (0.957..0.966, best in conformer 1) Q = rms(Dcalc-Dobs)/rms(Dobs): 25.505 +/- 0.786 % (24.063..27.083) Q normalized by tensor : 21.064 +/- 0.782 % (19.820..22.361) Alignment tensor magnitude : -6.821 +/- 0.089 Hz (-6.647..-7.014, best -6.703; input -6.703) Alignment tensor rhombicity : 0.341 +/- 0.032 (0.277..0.412, best 0.412; input 0.412) RMSDs for residues 2..126: Average backbone RMSD to mean : 0.58 +/- 0.09 A (0.46..0.78 A; 20 structures) Average heavy atom RMSD to mean : 1.16 +/- 0.10 A (1.01..1.42 A; 20 structures)