Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.34 487 0.0411 1.36 19 21.1 0.32 3 1.8925 13.14 2 43.05 482 0.0413 1.36 17 21.8 0.33 3 1.8574 11.72 3 43.19 485 0.0416 1.36 15 21.7 0.32 4 1.7404 12.08 4 43.97 491 0.0418 1.33 16 22.7 0.30 3 1.7789 11.66 5 44.60 474 0.0416 1.38 17 23.3 0.39 5 2.1172 13.46 6 45.32 477 0.0419 1.30 20 24.8 0.40 6 1.8837 11.15 7 45.33 488 0.0420 1.28 18 24.2 0.34 6 2.1778 13.54 8 45.37 485 0.0423 1.35 17 25.0 0.32 5 1.7909 11.22 9 45.53 470 0.0425 1.20 19 22.5 0.35 4 1.9201 14.74 10 45.56 478 0.0421 1.24 22 24.2 0.40 5 1.7986 12.16 11 45.63 496 0.0421 1.23 21 24.4 0.40 7 2.0446 13.35 12 45.76 513 0.0424 1.22 17 23.9 0.33 5 2.0621 14.03 13 45.77 491 0.0423 1.26 19 23.7 0.39 6 1.7840 12.68 14 45.86 482 0.0426 1.35 20 23.1 0.34 3 1.8585 13.72 15 45.88 489 0.0422 1.17 22 24.5 0.40 6 1.8244 9.41 16 45.89 513 0.0423 1.25 20 23.7 0.38 6 1.9917 11.99 17 45.91 488 0.0425 1.39 22 23.8 0.35 4 1.8469 12.14 18 45.96 479 0.0428 1.28 16 21.1 0.43 4 1.8551 13.71 19 46.11 505 0.0426 1.21 20 23.2 0.34 5 2.0172 13.95 20 46.25 495 0.0424 1.26 19 25.7 0.41 7 2.0061 12.69 Ave 45.16 488 0.0421 1.29 19 23.4 0.36 5 1.9124 12.63 +/- 1.10 11 0.0004 0.07 2 1.2 0.04 1 0.1209 1.23 Min 42.34 470 0.0411 1.17 15 21.1 0.30 3 1.7404 9.41 Max 46.25 513 0.0428 1.39 22 25.7 0.43 7 2.1778 14.74 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA THR 5 - HB THR 5 2.50 20 0.31 0.36 ++++++*+++++++++++++ peak 33 Upper HA THR 5 - HA VAL 6 4.45 18 0.06 0.11 ++++++ +++++++++++ * peak 8669 Upper HA THR 5 - HB VAL 6 4.39 20 0.10 0.18 ++++++*+++++++++++++ peak 8661 Upper HA THR 5 - QG1 VAL 6 3.21 20 0.12 0.23 ++++++*+++++++++++++ peak 8660 Upper HB THR 5 - QG1 VAL 6 4.14 14 0.05 0.11 ++*++ + +++ +++ + + peak 8659 HB THR 5 - QG2 VAL 6 Upper QG2 THR 5 - HA VAL 6 4.57 20 0.13 0.18 +++++*++++++++++++++ peak 8666 HA VAL 6 - QG2 THR 8 Upper H VAL 6 - HB VAL 6 3.21 10 0.07 0.17 +++ +* + +++ + peak 6031 Upper HA VAL 6 - HB VAL 6 2.89 10 0.07 0.13 ++*+ + ++ + + + peak 48 Upper QG1 VAL 6 - HA HIS 7 3.57 14 0.05 0.20 ++ + ++++++++ +* + peak 8678 QG2 VAL 6 - HA HIS 7 Upper H HIS 7 - HB THR 8 3.73 16 0.10 0.20 ++ *+++++++++++++ peak 100 HB THR 8 - H SER 9 Upper H THR 8 - QG2 THR 8 3.64 12 0.04 0.17 ++ + ++++++ ++* peak 6056 Upper HA THR 8 - HB THR 8 2.92 15 0.06 0.10 + ++ + +++++++++* + peak 97 Upper HA THR 8 - HB2 SER 9 4.44 15 0.18 0.30 ++ ++*++ +++ + ++ ++ peak 8684 HA THR 8 - HB3 SER 9 Upper HA THR 8 - QD1 ILE 28 3.38 18 0.11 0.22 +++ ++++* ++++++++++ peak 8932 HA ILE 11 - QD1 ILE 28 QG2 VAL 14 - HG12 ILE 23 HG12 ILE 23 - QD2 LEU 51 QD2 LEU 51 - HG LEU 55 HB2 LYS 52 - HG LEU 55 Upper HA THR 8 - QG1 VAL 29 3.20 19 0.30 0.43 +++++*++++++++++++ + peak 10813 HA THR 8 - QG2 VAL 29 H VAL 29 - H GLY 32 Upper QG2 THR 8 - HA SER 9 3.91 8 0.03 0.12 + + +++++* peak 10280 Upper QG2 THR 8 - H PHE 10 3.52 20 0.61 0.92 ++++++++++++++*+++++ peak 8042 H PHE 10 - HG12 ILE 11 Upper QG2 THR 8 - HG2 GLN 27 3.03 7 0.04 0.21 +++ + * + + peak 8218 HB2 ASP 26 - QG2 THR 33 HB3 ASP 26 - QG2 THR 33 Upper QG2 THR 8 - HG3 GLN 27 3.88 10 0.07 0.22 ++ +++ ++ * ++ peak 8694 HB THR 8 - QD PHE 10 Upper QG2 THR 8 - HG3 GLN 27 2.73 6 0.02 0.12 + + +* ++ peak 11169 HB VAL 14 - HB VAL 102 HG3 GLN 27 - QD1 LEU 36 QD2 LEU 51 - QG2 VAL 69 Upper QG2 THR 8 - QG1 VAL 29 2.87 12 0.08 0.28 ++++++ + *++ ++ peak 10275 QG2 THR 8 - QG2 VAL 29 HZ3 TRP 16 - H TRP 80 HZ2 TRP 16 - H TRP 80 Upper QG2 THR 8 - QG1 VAL 29 2.87 7 0.03 0.22 ++ ++ + *+ peak 9408 QG2 THR 8 - QG2 VAL 29 HB3 LEU 51 - QD2 LEU 70 Upper H SER 9 - H PHE 10 3.31 20 0.30 0.37 +++++++++++++*++++++ peak 6068 H PHE 10 - H ILE 28 Upper H SER 9 - H PHE 10 3.41 20 0.61 0.69 ++++++++++++++*+++++ peak 6066 H SER 9 - H VAL 29 Upper H SER 9 - QD1 ILE 28 3.50 20 0.17 0.25 +++++++++*++++++++++ peak 783 H ILE 28 - QD1 ILE 28 Upper H SER 9 - H VAL 29 3.95 20 0.19 0.28 +++++++++++++++*++++ peak 6366 H ILE 28 - H VAL 29 Upper H SER 9 - QG2 THR 33 3.62 19 0.11 0.19 +++++++++ +++++++++* peak 6891 H ILE 28 - QG2 THR 33 H ARG 66 - H ASN 68 Upper H SER 9 - QG2 THR 33 3.90 15 0.06 0.20 +++++++++ ++++ + * peak 10468 H ILE 28 - QG2 THR 33 QD1 ILE 67 - QD2 LEU 70 Upper HA SER 9 - HB2 PHE 10 3.96 20 0.74 0.83 +++*++++++++++++++++ peak 9425 Upper HA SER 9 - H ILE 28 3.83 16 0.10 0.37 ++*++++ + +++ +++++ peak 9293 QG1 VAL 21 - QB ALA 47 Upper HA SER 9 - H ILE 28 3.97 14 0.11 0.25 +++*+ + ++ +++ ++ + peak 9746 QG2 ILE 67 - HB3 ASN 71 Upper HA SER 9 - HB ILE 28 2.98 20 0.23 0.34 +++*++++++++++++++++ peak 8218 HB2 ASP 26 - QG2 THR 33 HB3 ASP 26 - QG2 THR 33 Upper HA SER 9 - HG12 ILE 28 3.90 19 0.24 0.45 ++++++*+ +++++++++++ peak 11218 QG1 VAL 69 - QB ALA 73 Upper HB2 SER 9 - QE PHE 10 4.38 20 0.58 0.79 ++++++++*+++++++++++ peak 8700 HB3 SER 9 - QE PHE 10 Upper H PHE 10 - HB3 PHE 10 3.18 20 0.74 0.78 +++++++++*++++++++++ peak 6074 Upper H PHE 10 - QE PHE 10 4.33 20 0.34 0.44 ++++++++*+++++++++++ peak 8726 Upper H PHE 10 - H ILE 11 3.88 20 0.52 0.53 ++++++*+++++++++++++ peak 6078 Upper H PHE 10 - HA ILE 11 4.14 20 0.63 0.65 +++++++*++++++++++++ peak 8725 Upper H PHE 10 - QG2 ILE 11 4.64 19 0.37 0.56 ++++*+++++++++++++ + peak 8737 Upper H PHE 10 - QG2 ILE 11 4.09 9 0.06 0.29 +* + +++ + + + peak 8708 H PHE 10 - QG1 VAL 69 Upper H PHE 10 - QD1 ILE 11 4.16 20 0.23 0.33 +++++++*++++++++++++ peak 8709 H PHE 10 - QG2 ILE 28 Upper H PHE 10 - QD1 ILE 11 4.48 20 0.17 0.33 +++++++*++++++++++++ peak 8908 QD1 ILE 11 - H VAL 29 Upper H PHE 10 - HB3 ASN 68 3.89 20 0.14 0.24 ++++++++*+++++++++++ peak 10071 HB2 ASN 68 - H LEU 70 HB3 ASN 68 - H LEU 70 QD2 LEU 83 - HA LYS 88 Upper H PHE 10 - HB3 ASN 68 4.19 10 0.10 0.47 + + +++++ +* + peak 8861 HB2 ASN 68 - H LEU 70 HB3 ASN 68 - H LEU 70 H ASN 20 - HE1 TRP 80 Upper H PHE 10 - QG1 VAL 69 3.29 20 0.33 0.47 +++*++++++++++++++++ peak 2193 QG1 VAL 69 - H LEU 70 Upper HA PHE 10 - HB ILE 11 3.95 20 0.64 1.00 ++++++++++++++++++*+ peak 8059 HB ILE 11 - HA ASP 26 Upper HA PHE 10 - QG2 ILE 11 3.76 20 1.09 1.28 +++++++++++++++++*++ peak 8060 Upper HA PHE 10 - HG2 GLN 27 4.81 8 0.09 0.29 +++ + + * ++ peak 9005 HA ASP 26 - HG2 GLN 27 Upper HA PHE 10 - HG3 GLN 27 4.69 13 0.17 0.39 + ++ +++ +++++ +* peak 9006 HA ASP 26 - HG3 GLN 27 Upper HA PHE 10 - QD1 ILE 28 4.24 16 0.09 0.21 +++++++* + +++++ ++ peak 8828 HA LYS 13 - H LEU 15 Upper HA PHE 10 - QD1 LEU 36 4.71 8 0.04 0.13 ++ + + +* + + peak 9159 HA ASP 26 - QD1 LEU 36 QD1 LEU 36 - HG1 THR 37 Upper HB2 PHE 10 - QD1 LEU 55 3.55 15 0.09 0.21 ++++++ + +++++*++ peak 9210 HE3 LYS 52 - QD1 LEU 70 QD1 LEU 12 - H PHE 40 H PHE 40 - QD1 LEU 51 Upper QD PHE 10 - QG2 VAL 25 3.99 11 0.05 0.18 +*++ +++ + + ++ peak 10965 HG3 GLN 96 - QE PHE 104 Upper QD PHE 10 - QG2 VAL 69 3.78 18 0.11 0.34 + +++++++++++++ ++*+ peak 9793 HD21 ASN 68 - QG2 VAL 69 Upper QE PHE 10 - QG1 VAL 25 3.92 14 0.14 0.40 +++ +* ++ ++++ +++ peak 9078 QG1 VAL 25 - HH2 TRP 60 HE21 GLN 27 - QG1 VAL 29 Upper QE PHE 10 - HG2 GLN 27 3.25 15 0.13 0.33 +++ *++ +++++ ++++ peak 10083 HG2 GLN 27 - HH2 TRP 60 HB2 GLN 86 - HE2 LYS 88 HB2 GLN 86 - HE3 LYS 88 Upper QE PHE 10 - QG2 ILE 61 3.59 11 0.06 0.22 +++* + + + ++++ peak 8383 HZ3 TRP 60 - QG2 ILE 61 HH2 TRP 60 - QG2 ILE 61 Upper H ILE 11 - HB ILE 11 3.38 8 0.06 0.19 +++ + + ++ * peak 6088 Upper H ILE 11 - QG2 ILE 11 3.30 20 0.23 0.30 +++++++++*++++++++++ peak 6089 H ILE 11 - QG2 VAL 25 Upper H ILE 11 - QG2 ILE 11 3.35 20 0.31 0.37 ++++++++++++++++*+++ peak 161 QG2 ILE 11 - H ASP 26 Upper H ILE 11 - H LEU 12 3.98 18 0.06 0.10 +*+++ +++++++++++++ peak 6093 H ILE 11 - H GLN 27 Upper H ILE 11 - H GLN 27 3.34 14 0.09 0.21 +++ ++*++++ ++++ peak 6321 H ASP 26 - H GLN 27 H GLN 27 - H SER 34 Upper H ILE 11 - HB2 GLN 27 3.62 10 0.05 0.18 ++ + + + + + *++ peak 11007 H ILE 11 - HB3 GLN 27 H ILE 11 - HB VAL 69 H ASP 26 - HB VAL 69 HB2 GLN 27 - H SER 34 HB3 GLN 27 - H SER 34 HZ2 TRP 80 - HE3 LYS 84 Upper H ILE 11 - HA VAL 69 3.84 6 0.04 0.23 + + * ++ + peak 11022 HA VAL 69 - H ASN 71 QE MET 92 - HA SER 105 Upper H ILE 11 - QG2 VAL 69 3.67 12 0.05 0.16 ++++ +++ + + + *+ peak 10716 QG2 VAL 69 - H ASN 71 HB2 LYS 13 - QG1 VAL 103 HB2 LYS 13 - QG2 VAL 103 Upper HA ILE 11 - QD1 ILE 11 3.62 20 0.36 0.48 +++++++++++++++*++++ peak 186 Upper HB ILE 11 - QD1 ILE 28 2.88 9 0.03 0.18 + + * ++ ++ + + peak 785 HB ILE 28 - QD1 ILE 28 Upper HB ILE 11 - QG2 THR 33 3.46 17 0.19 0.29 ++++++ + ++++*++++ + peak 9377 HB ILE 28 - QG2 THR 33 HE22 GLN 49 - HD3 LYS 52 Upper QG2 ILE 11 - HG12 ILE 11 2.91 8 0.12 0.29 +++ * + ++ + peak 172 Upper QG2 ILE 11 - HG12 ILE 11 2.72 8 0.11 0.34 +++ * + ++ + peak 165 QG2 ILE 11 - QG2 THR 33 Upper QG2 ILE 11 - HG13 ILE 11 3.11 12 0.05 0.09 *+ + ++++++ ++ + peak 166 Upper QG2 ILE 11 - HB3 LEU 12 3.40 20 0.35 0.50 ++*+++++++++++++++++ peak 8055 QG2 ILE 11 - HB VAL 103 Upper QG2 ILE 11 - H ASP 26 3.34 17 0.06 0.14 +++ +++ ++++ +++*+++ peak 6314 QG2 VAL 25 - H ASP 26 Upper QG2 ILE 11 - HA ASP 26 4.77 20 0.29 0.36 ++++++++++++++++*+++ peak 8993 QG2 VAL 25 - HA ASP 26 Upper QG2 ILE 11 - HA GLU 101 3.94 17 0.17 0.37 +++++++* + ++++++++ peak 10204 HA GLU 101 - QG2 VAL 102 Upper HG12 ILE 11 - H LEU 12 3.97 20 0.65 0.78 +++*++++++++++++++++ peak 6099 Upper HG12 ILE 11 - H LEU 12 4.16 12 0.18 0.37 ++ + ++++*+ ++ + peak 176 HG12 ILE 11 - H GLN 27 Upper HG12 ILE 11 - H ILE 28 3.52 14 0.07 0.23 + ++++++++*+ +++ peak 8025 QG2 THR 8 - QD PHE 10 Upper HG13 ILE 11 - H LEU 12 3.99 9 0.07 0.33 ++ + + + +++ * peak 184 H TRP 16 - HG LEU 17 HG13 ILE 11 - H GLN 27 Upper HG13 ILE 11 - H LEU 12 4.61 19 0.10 0.22 ++++++++ +++++*+++++ peak 6100 Upper HG13 ILE 11 - QD1 ILE 28 3.16 16 0.27 0.58 *+++++++++++ ++++ peak 8295 QB ALA 45 - HA ALA 47 Upper QD1 ILE 11 - H LEU 12 3.81 20 0.52 0.58 +++*++++++++++++++++ peak 6101 Upper QD1 ILE 11 - H ILE 28 3.27 20 0.18 0.26 ++++++++++++++++*+++ peak 6360 H ILE 28 - QG2 ILE 28 H ILE 28 - QD2 LEU 36 Upper QD1 ILE 11 - HG12 ILE 28 2.87 6 0.02 0.10 + * + + ++ peak 770 QG2 ILE 28 - HG12 ILE 28 Upper QD1 ILE 11 - H THR 33 3.30 19 0.21 0.39 ++*+++++++++++ +++++ peak 8241 QG1 VAL 29 - H THR 33 QG2 VAL 29 - H THR 33 QD PHE 10 - QD1 LEU 36 Upper H LEU 12 - QD1 LEU 12 3.69 20 0.27 0.37 ++++++++*+++++++++++ peak 225 H LEU 12 - QG2 VAL 25 Upper H LEU 12 - QD2 LEU 12 4.00 20 0.21 0.34 +++++++++++*++++++++ peak 6107 Upper H LEU 12 - QG2 VAL 102 4.97 14 0.07 0.24 *+++++++ + ++++ + peak 8845 H TRP 16 - QD2 LEU 17 Upper HB3 LEU 12 - QG2 VAL 14 2.94 6 0.10 0.42 * + + + + + peak 2148 QD2 LEU 15 - HB2 LEU 17 HB3 LEU 12 - QD2 LEU 51 HA ASN 68 - HB2 ASN 71 Upper HG LEU 12 - HA VAL 102 3.44 17 0.18 0.49 ++++++++++++ +++ *+ peak 3020 HA LEU 109 - HG LEU 109 Upper QD1 LEU 12 - H LYS 13 3.04 12 0.08 0.32 *++ ++ + ++++ ++ peak 232 H LYS 13 - QG2 VAL 25 Upper QD1 LEU 12 - HB2 PHE 40 3.03 8 0.05 0.17 ++ + + *++ + peak 10719 QG2 VAL 25 - HB2 PHE 40 HB2 PHE 40 - QD1 LEU 51 HG2 LYS 13 - QG1 VAL 103 HG2 LYS 13 - QG2 VAL 103 HG3 LYS 13 - QG1 VAL 103 HG3 LYS 13 - QG2 VAL 103 Upper QD1 LEU 12 - H ASN 71 2.82 17 0.09 0.23 + ++++++ +++++*++++ peak 8451 QD1 ILE 67 - H ASN 71 QG2 VAL 69 - H ASN 71 QD1 LEU 55 - QG1 VAL 69 Upper QD1 LEU 12 - HA GLN 72 3.51 6 0.02 0.20 *++++ + peak 8025 HA GLN 72 - QG2 VAL 102 QG2 THR 8 - QD PHE 10 Upper QD1 LEU 12 - HG3 GLN 72 3.81 6 0.02 0.09 +++ * + + peak 9577 HG3 GLN 72 - QG2 VAL 102 H GLU 56 - H LYS 58 Upper QD2 LEU 12 - H LYS 13 4.37 13 0.09 0.22 ++ ++*++++ +++ + peak 6116 Upper QD2 LEU 12 - HB2 LYS 13 5.98 18 0.13 0.24 ++++++++*++++++++ + peak 10662 Upper QD2 LEU 12 - QG1 VAL 14 3.11 9 0.03 0.12 ++++ + + + * + peak 8373 QD2 LEU 12 - QG1 VAL 76 QG2 ILE 61 - HB3 ASP 65 Upper QD2 LEU 12 - QG1 VAL 14 3.32 6 0.02 0.11 ++ + * ++ peak 10033 QD2 LEU 12 - QG1 VAL 76 HB2 ASP 82 - HE21 GLN 86 Upper QD2 LEU 12 - H ALA 24 4.26 9 0.03 0.17 + * +++ + +++ peak 9599 QD2 LEU 12 - H ASN 71 QD2 LEU 36 - HE1 TRP 60 Upper QD2 LEU 12 - HA VAL 69 3.56 9 0.09 0.40 + + + + + * +++ peak 10253 HG LEU 15 - HB2 SER 105 HG LEU 15 - HB3 SER 105 Upper QD2 LEU 12 - H GLN 72 4.08 10 0.03 0.14 ++ + +++ + * + + peak 11103 QG1 VAL 21 - HA TRP 80 Upper QD2 LEU 12 - QG1 VAL 76 3.47 14 0.06 0.14 + +++ ++ + ++++ ++* peak 9956 QG2 THR 74 - QD1 ILE 77 QG1 VAL 76 - QD1 ILE 77 Upper H LYS 13 - HD2 LYS 13 3.75 20 0.13 0.30 ++++++++++++*+++++++ peak 6123 H LYS 13 - HD3 LYS 13 Upper HG2 LYS 13 - QB ALA 24 3.19 6 0.04 0.16 ++ + *+ + peak 8154 HG3 LYS 13 - QB ALA 24 QB ALA 24 - HG LEU 51 HB2 PHE 10 - QG1 VAL 25 Upper HD2 LYS 13 - HB VAL 103 3.69 7 0.03 0.12 *+++ + ++ peak 10965 HD3 LYS 13 - HB VAL 103 HG3 GLN 96 - QE PHE 104 Upper HD2 LYS 13 - QG1 VAL 103 3.08 8 0.10 0.48 ++*+ + ++ + peak 6657 HD3 LYS 13 - QG1 VAL 103 HD2 LYS 13 - QG2 VAL 103 HD3 LYS 13 - QG2 VAL 103 HA GLN 50 - H ASP 53 Upper HE3 LYS 13 - QB ALA 24 4.08 12 0.05 0.18 ++ + +* ++ ++++ + peak 9454 QE PHE 40 - HA GLU 54 HZ PHE 40 - HA GLU 54 Upper QG1 VAL 14 - HZ PHE 99 3.57 14 0.08 0.23 ++* + +++ ++ +++ ++ peak 10253 QG1 VAL 76 - HZ PHE 99 HG LEU 15 - HB2 SER 105 HG LEU 15 - HB3 SER 105 Upper QG1 VAL 14 - HA PHE 104 4.11 10 0.04 0.20 + ++ + ++ *++ + peak 10244 QG2 VAL 103 - HA PHE 104 Upper QG2 VAL 14 - QG1 VAL 21 3.36 11 0.04 0.23 ++* ++ ++ + +++ peak 10469 QG1 VAL 21 - HG12 ILE 77 HB2 GLU 63 - QD1 ILE 67 Upper H LEU 15 - HG LEU 15 3.63 11 0.04 0.13 *++ +++ + + + ++ peak 6152 H LEU 15 - QG2 ILE 23 Upper H LEU 15 - QD2 LEU 15 4.14 6 0.03 0.11 + + ++ + * peak 404 QD2 LEU 15 - H SER 105 Upper H LEU 15 - QE TYR 39 4.77 8 0.05 0.18 + + ++ + * + + peak 11266 HG2 LYS 13 - HA VAL 102 HB VAL 14 - HA VAL 102 Upper H LEU 15 - QE TYR 39 4.94 8 0.13 0.36 + + *+ + + + + peak 11002 H GLN 27 - HB2 PRO 35 Upper HA LEU 15 - QD2 LEU 15 3.51 8 0.04 0.27 * + + + ++ ++ peak 405 Upper HG LEU 15 - QB ALA 22 3.15 7 0.02 0.10 + * + ++++ peak 8126 QD1 LEU 17 - QB ALA 22 QD2 LEU 17 - QB ALA 22 QB ALA 22 - QG2 ILE 23 Upper QD1 LEU 15 - HB2 SER 105 3.64 6 0.04 0.20 + * + ++ + peak 10663 QD1 LEU 15 - HB3 SER 105 HA LYS 84 - H ASN 87 Upper HA TRP 16 - HA LEU 17 3.86 20 0.54 0.57 +++*++++++++++++++++ peak 10302 Upper HE3 TRP 16 - QG1 VAL 21 5.49 8 0.03 0.10 + + + + *++ + peak 8876 HD21 ASN 20 - QG1 VAL 21 Upper HH2 TRP 16 - H TRP 80 3.81 9 0.03 0.15 + ++* + ++ ++ peak 10228 HA LYS 13 - HB VAL 103 Upper HH2 TRP 16 - HB3 TRP 80 2.84 12 0.04 0.10 + + + + +* ++++++ peak 8451 HH2 TRP 16 - HA ALA 95 QD1 LEU 55 - QG1 VAL 69 Upper H LEU 17 - QG2 VAL 21 2.89 19 0.14 0.28 ++ *++++++++++++++++ peak 6674 QG2 VAL 21 - QD PHE 41 QG2 VAL 21 - HH2 TRP 80 H ASP 53 - H LEU 55 Upper HA LEU 17 - HB2 ASP 18 4.15 8 0.05 0.42 + + + ++ * ++ peak 9001 HA LEU 17 - HB3 ASP 18 Upper HA LEU 17 - HB2 ASP 18 3.87 20 0.44 0.89 +++++++++++++*++++++ peak 8853 Upper HB3 LEU 17 - H ASN 20 3.37 12 0.05 0.25 ++ +++++ +++*+ peak 6237 HG2 GLN 19 - H ASN 20 HG3 GLN 19 - H ASN 20 Upper HG LEU 17 - H ASP 18 3.56 9 0.05 0.25 ++*+++ + + + peak 6663 HB3 LYS 52 - H ASP 53 Upper HG LEU 17 - H ASN 20 4.55 14 0.08 0.25 ++ +++ ++++++++ * peak 10344 H GLN 27 - QG2 VAL 29 Upper HG LEU 17 - H ASN 20 4.02 9 0.04 0.15 + +++ + ++ + * peak 9525 HA GLU 56 - HD2 ARG 66 Upper QD1 LEU 17 - HD21 ASN 20 3.42 7 0.03 0.15 ++ + + +* + peak 8343 QD2 LEU 17 - HE21 GLN 19 QD2 LEU 17 - HD21 ASN 20 QG2 THR 37 - HG3 GLU 54 Upper HB3 ASP 18 - HB3 GLN 19 4.77 20 0.21 0.52 +++++++++++++*++++++ peak 8847 Upper HA GLN 19 - HG2 GLN 19 3.07 11 0.04 0.11 ++++ +*+ + ++ + peak 533 HA GLN 19 - HG3 GLN 19 Upper HA GLN 19 - HE21 GLN 19 3.71 7 0.04 0.18 * +++ + ++ peak 8856 HA GLN 19 - HD21 ASN 20 Upper HB2 GLN 19 - H ASN 20 3.74 11 0.03 0.10 ++ ++++ + + + *+ peak 6234 Upper HG2 GLN 19 - H ASN 20 4.24 13 0.05 0.16 * ++ ++++ ++ + + ++ peak 540 HG3 GLN 19 - H ASN 20 Upper H ASN 20 - HB2 ASN 20 3.79 10 0.03 0.08 ++ ++ + ++ + *+ peak 6241 Upper QG1 VAL 21 - QB ALA 47 3.57 9 0.05 0.32 ++++ + * + + + peak 10234 QG1 VAL 21 - HB ILE 77 H VAL 14 - QG1 VAL 103 Upper QG1 VAL 21 - QB ALA 73 4.29 7 0.02 0.13 ++ +++ + * peak 10053 QB ALA 73 - QG2 VAL 76 HA LYS 84 - H LYS 88 Upper QG1 VAL 21 - HG13 ILE 77 4.25 11 0.03 0.10 + ++ +++ ++*++ peak 10133 QD PHE 79 - HA ALA 95 Upper QG1 VAL 21 - H TRP 80 2.94 20 0.22 0.32 ++++*+++++++++++++++ peak 10459 QG2 VAL 76 - H TRP 80 QB ALA 62 - H ALA 64 Upper QG2 VAL 21 - HA ILE 77 3.11 11 0.07 0.25 + + *+++++ ++ + peak 10288 HB3 LEU 15 - HG LEU 17 HG13 ILE 11 - HG12 ILE 28 Upper HA ALA 22 - H PHE 40 3.92 7 0.03 0.16 + + + + ++ * peak 9245 HA ASN 20 - HD3 PRO 43 Upper QB ALA 22 - H PHE 41 3.41 10 0.03 0.12 + ++++ +++*+ peak 10210 QB ALA 22 - H TRP 42 QD1 LEU 15 - QD2 LEU 17 QD2 LEU 17 - QB ALA 22 Upper QB ALA 22 - H TRP 42 3.57 11 0.06 0.32 ++* + +++ +++ + peak 9220 QD1 LEU 12 - QD PHE 40 QD PHE 40 - QD1 LEU 51 Upper H ILE 23 - H ALA 24 4.05 20 0.37 0.41 ++*+++++++++++++++++ peak 6291 Upper H ILE 23 - QD TYR 39 4.05 6 0.03 0.20 + * + + + + peak 8739 QG2 ILE 11 - H LYS 13 Upper HA ILE 23 - QD1 ILE 23 4.11 17 0.04 0.07 +* + ++++++ ++++++++ peak 609 Upper QG2 ILE 23 - HG12 ILE 23 3.14 17 0.04 0.06 ++ + +++++* ++++++++ peak 623 Upper QG2 ILE 23 - H ALA 24 3.34 20 0.25 0.39 +++++++++++*++++++++ peak 6294 Upper HG12 ILE 23 - QE PHE 40 3.28 8 0.05 0.32 ++ + +++ + * peak 11205 HB VAL 25 - QE PHE 40 QE PHE 40 - HG LEU 55 QG2 ILE 11 - HB2 ASP 26 QG2 ILE 11 - HB3 ASP 26 Upper HG13 ILE 23 - H PHE 40 3.82 20 0.14 0.27 +++++++++*++++++++++ peak 2175 HA ARG 66 - HB VAL 69 Upper QD1 ILE 23 - H ALA 24 4.01 10 0.04 0.16 + ++++++* + + peak 650 Upper QD1 ILE 23 - HA ALA 47 2.70 20 0.34 0.50 ++*+++++++++++++++++ peak 3000 HA LEU 109 - QD2 LEU 109 Upper QD1 ILE 23 - HD1 TRP 48 3.01 10 0.05 0.19 + +++ + + *++ + peak 10811 HD1 TRP 48 - HG2 LYS 52 HD1 TRP 48 - QG2 VAL 69 HE21 GLN 27 - HZ3 TRP 60 HE21 GLN 27 - HH2 TRP 60 Upper QD1 ILE 23 - HA ALA 73 3.61 15 0.09 0.22 *+ + + ++++++ +++ ++ peak 10716 HB2 LYS 13 - QG1 VAL 103 HB2 LYS 13 - QG2 VAL 103 Upper H ALA 24 - HA VAL 25 4.55 20 0.12 0.16 +++++++++++*++++++++ peak 10318 Upper H ALA 24 - QB ALA 73 3.43 7 0.03 0.16 +++ + * + + peak 8932 H ASN 71 - QB ALA 73 QG2 VAL 14 - HG12 ILE 23 HG12 ILE 23 - QD2 LEU 51 QD2 LEU 51 - HG LEU 55 HB2 LYS 52 - HG LEU 55 Upper HA ALA 24 - HB THR 37 4.23 20 0.14 0.22 +++++*++++++++++++++ peak 9182 HB THR 37 - HA SER 38 Upper HA ALA 24 - H PHE 40 3.34 20 0.18 0.32 +++++++++++++++++*++ peak 8053 QG2 ILE 11 - HG12 ILE 28 Upper QG1 VAL 25 - QD1 LEU 36 2.92 20 0.32 0.44 ++++++++++++++++++*+ peak 9170 QD1 LEU 36 - QG2 THR 37 Upper QG2 VAL 25 - HZ PHE 40 2.92 14 0.08 0.22 +++ +++++*+ + + ++ peak 8931 HZ PHE 40 - QD1 LEU 51 HG LEU 12 - QG2 ILE 23 QG2 ILE 23 - QB ALA 73 Upper QG2 VAL 25 - HB3 LEU 51 2.84 14 0.18 0.32 +++ +++++ ++ +*++ peak 1485 HB3 LEU 51 - QD1 LEU 51 Upper HA ASP 26 - HG3 GLN 27 4.83 20 0.20 0.39 ++++++++++++++*+++++ peak 11276 HA ASP 26 - HB2 PRO 35 Upper H GLN 27 - HG2 GLN 27 3.76 16 0.41 0.93 *+++ ++++++++++++ peak 6328 Upper H GLN 27 - HG3 GLN 27 3.68 9 0.29 0.84 +++++ + * + + peak 6329 Upper H GLN 27 - H ILE 28 4.36 11 0.04 0.14 ++ +++ ++ *+++ peak 6350 Upper H GLN 27 - HB ILE 28 5.36 8 0.04 0.27 ++ +* + ++ + peak 11261 H GLN 27 - HG LEU 36 Upper H GLN 27 - HB2 SER 34 3.90 11 0.11 0.38 ++ + +++ *+ + ++ peak 10349 HG2 GLN 27 - H SER 34 Upper H GLN 27 - HB2 SER 34 4.29 6 0.01 0.07 + + ++ + * peak 10666 HZ2 TRP 80 - HG2 LYS 84 HZ2 TRP 80 - HD2 LYS 84 Upper H GLN 27 - HB3 SER 34 3.50 12 0.07 0.39 ++* ++ +++ + + ++ peak 8117 QG1 VAL 21 - HB2 TRP 42 QG1 VAL 21 - HB3 TRP 42 Upper H GLN 27 - HB3 SER 34 4.30 11 0.08 0.32 * ++ + ++ ++++ + peak 11275 HA ASP 26 - HG LEU 36 Upper HA GLN 27 - HB ILE 28 4.10 20 0.47 0.53 ++++++++*+++++++++++ peak 9032 Upper HA GLN 27 - HG12 ILE 28 4.22 20 0.33 0.71 ++++++++*+++++++++++ peak 9040 Upper HA GLN 27 - QD1 LEU 36 4.47 8 0.05 0.25 *+ + + ++ + + peak 9158 HA PRO 35 - QD1 LEU 36 Upper HB2 GLN 27 - HE21 GLN 27 3.73 19 0.19 0.39 +++++++++ +*++++++++ peak 6337 HB3 GLN 27 - HE21 GLN 27 Upper HB2 GLN 27 - HE22 GLN 27 4.02 7 0.02 0.12 + *+ +++ + peak 6345 HB3 GLN 27 - HE22 GLN 27 Upper HB2 GLN 27 - H ILE 28 3.40 19 0.24 0.45 +++++ +++++*++++++++ peak 6353 HB3 GLN 27 - H ILE 28 Upper HB2 GLN 27 - QG2 VAL 29 2.99 17 0.13 0.24 +++++++++ ++ * +++++ peak 8418 HB3 GLN 27 - QG2 VAL 29 QG2 ILE 61 - H ARG 66 Upper HG2 GLN 27 - HE21 GLN 27 3.27 12 0.19 0.53 ++* ++ + ++++ ++ peak 6338 Upper HG2 GLN 27 - HE22 GLN 27 3.46 7 0.07 0.33 * ++ +++ + peak 6346 Upper HG2 GLN 27 - H ILE 28 3.64 7 0.13 0.45 +++ + * + + peak 6354 Upper HG2 GLN 27 - HB2 SER 34 3.92 10 0.24 0.65 ++ +++ ++ + +* peak 9122 HB2 SER 34 - HG2 PRO 35 Upper HG3 GLN 27 - HE21 GLN 27 3.23 12 0.29 0.71 +++ +* + ++++ ++ peak 6339 Upper HG3 GLN 27 - HE22 GLN 27 3.41 8 0.09 0.42 + ++ * +++ + peak 6347 Upper HG3 GLN 27 - H ILE 28 3.67 12 0.26 0.77 ++ +++ +++++ *+ peak 6355 Upper HE21 GLN 27 - QG1 VAL 29 3.33 11 0.12 0.32 *++ ++ ++++ ++ peak 8707 HE21 GLN 27 - QG2 VAL 29 H PHE 10 - HG13 ILE 28 Upper HE22 GLN 27 - QG1 VAL 29 2.84 14 0.19 0.56 ++ + ++*++++ +++ + peak 6635 HE22 GLN 27 - QG2 VAL 29 H GLN 50 - H LYS 52 Upper HE22 GLN 27 - QD2 LEU 36 2.86 6 0.01 0.07 + * + + + + peak 10929 QG2 ILE 23 - QG1 VAL 76 QG1 VAL 76 - QG2 VAL 102 Upper H ILE 28 - QD1 ILE 28 3.53 20 0.52 0.68 +++++*++++++++++++++ peak 6363 Upper HB ILE 28 - H VAL 29 3.74 20 0.12 0.19 +++++++++++++++*++++ peak 6368 Upper QG2 ILE 28 - HG12 ILE 28 2.87 19 0.12 0.22 ++++++*+ +++++++++++ peak 763 Upper HG12 ILE 28 - H VAL 29 4.00 20 1.14 1.19 +++++++++++++++++*++ peak 6370 Upper HG12 ILE 28 - HA THR 33 4.03 17 0.08 0.24 ++ ++ ++++++*+++ +++ peak 8824 QD2 LEU 15 - HZ PHE 41 Upper HG12 ILE 28 - HA THR 33 3.85 9 0.06 0.25 ++ + +++*+ + peak 10581 QD2 LEU 83 - HA LYS 88 QD2 LEU 83 - HA GLN 89 Upper HG13 ILE 28 - H VAL 29 3.88 20 0.37 0.68 ++++++++*+++++++++++ peak 6371 Upper QD1 ILE 28 - H VAL 29 3.38 20 0.49 0.68 +++++++*++++++++++++ peak 6372 Upper QD1 ILE 28 - HB THR 33 4.25 6 0.02 0.26 + + + * + + peak 8818 QG2 VAL 14 - QD PHE 104 Upper H VAL 29 - QG1 VAL 29 3.40 20 0.52 0.57 *+++++++++++++++++++ peak 809 Upper H VAL 29 - QG1 VAL 29 2.77 20 0.19 0.26 +++++++++++++++*++++ peak 6375 H VAL 29 - QG2 VAL 29 Upper H VAL 29 - QG2 VAL 29 3.08 9 0.02 0.07 ++++ ++ *+ + peak 803 Upper H VAL 29 - HA3 GLY 30 4.17 20 0.23 0.51 ++++++++++++++++++*+ peak 9067 H VAL 29 - HB THR 33 Upper H VAL 29 - H SER 34 2.91 7 0.04 0.19 + ++ + + +* peak 1744 HA GLU 54 - QB ALA 57 Upper HB VAL 29 - HB2 SER 34 3.38 11 0.10 0.49 ++ + ++ + ++ +*+ peak 11280 HB2 GLN 27 - HG LEU 36 HB3 GLN 27 - HG LEU 36 Upper HB VAL 29 - HB3 SER 34 3.70 14 0.07 0.19 +++++*+ + ++ + ++ + peak 10801 HG2 LYS 13 - HA ASP 26 HG3 LYS 13 - HA ASP 26 Upper QG1 VAL 29 - HA2 GLY 30 3.95 6 0.02 0.16 + + +*++ peak 8199 Upper QG1 VAL 29 - HA3 GLY 30 3.86 12 0.07 0.17 *+ ++++ + ++ ++ + peak 8202 Upper HA LYS 31 - HB2 LYS 31 2.67 20 0.25 0.34 +++++++++++*++++++++ peak 825 Upper HA LYS 31 - HB3 LYS 31 2.81 8 0.01 0.04 + * + +++++ peak 826 Upper HA LYS 31 - HG2 LYS 31 3.09 20 0.39 0.53 +++++++++++*++++++++ peak 857 Upper HA LYS 31 - HD2 LYS 31 2.88 20 0.29 0.51 ++*+++++++++++++++++ peak 830 HA LYS 31 - HD3 LYS 31 Upper HA LYS 31 - HE2 LYS 31 4.09 11 0.25 0.47 + + + * +++++++ peak 832 HA LYS 31 - HE3 LYS 31 Upper HA LYS 31 - H GLY 32 3.20 10 0.11 0.24 ++ +++ + ++ + * peak 6403 Upper HB2 LYS 31 - HD2 LYS 31 2.59 20 0.55 0.59 ++++++++++++*+++++++ peak 841 HB2 LYS 31 - HD3 LYS 31 Upper HB3 LYS 31 - HE2 LYS 31 3.12 20 0.18 0.23 ++++++++++++++*+++++ peak 914 HB3 LYS 31 - HE3 LYS 31 Upper HB3 LYS 31 - H GLY 32 3.88 15 0.15 0.43 +++ ++++++ + *++++ peak 6405 Upper HG2 LYS 31 - H GLY 32 5.75 9 0.03 0.11 +* + + +++++ peak 6406 Upper HG3 LYS 31 - H GLY 32 4.53 20 0.35 0.47 ++++++++++++++++*+++ peak 6407 Upper H GLY 32 - HA2 GLY 32 2.92 6 0.01 0.04 + + +++* peak 6412 Upper H GLY 32 - H THR 33 3.48 20 0.30 0.79 ++++++++++++++*+++++ peak 6414 Upper HA2 GLY 32 - H THR 33 2.76 15 0.33 0.69 ++ *++ + +++++++++ peak 6417 Upper HA2 GLY 32 - QG2 THR 33 3.99 6 0.04 0.17 ++ + * + + peak 8222 Upper HA3 GLY 32 - QG2 THR 33 4.28 12 0.04 0.18 +* +++ + ++++++ peak 8211 Upper H THR 33 - HB THR 33 3.44 20 0.36 0.44 ++++++++++++++++++*+ peak 6420 Upper H THR 33 - QG2 THR 33 3.16 20 0.36 0.47 +++++*++++++++++++++ peak 6421 Upper H THR 33 - H SER 34 4.05 20 0.34 0.37 ++++*+++++++++++++++ peak 6422 Upper HA THR 33 - HB2 SER 34 4.20 16 0.19 0.38 ++++++ + + ++ ++++*+ peak 9116 Upper HA THR 33 - HB3 SER 34 4.00 20 0.40 0.71 ++++++++++*+++++++++ peak 9117 Upper QG2 THR 33 - H SER 34 3.14 11 0.05 0.29 + + +++ + ++++* peak 944 Upper H SER 34 - HB2 SER 34 3.26 12 0.07 0.16 +++ + + * ++ ++++ peak 6429 H SER 34 - HD3 PRO 35 Upper H SER 34 - HB2 SER 34 3.32 12 0.09 0.18 +++ + + + +* ++++ peak 949 Upper HA SER 34 - HB3 SER 34 2.84 17 0.16 0.19 +++ +++++++*++ ++++ peak 954 Upper HA SER 34 - HG2 PRO 35 3.79 20 0.60 0.63 ++++++++++++++++++*+ peak 10944 Upper HA SER 34 - HG3 PRO 35 3.70 20 0.70 0.74 ++++++++++++++++++*+ peak 10945 Upper HB3 PRO 35 - H THR 37 3.62 7 0.02 0.07 + + + +*++ peak 10371 HA PHE 79 - HB2 ASP 82 Upper HG2 PRO 35 - H LEU 36 5.26 20 0.38 0.56 ++++++++++++++*+++++ peak 11000 Upper HA LEU 36 - QD2 LEU 36 3.65 20 0.17 0.30 ++++++++++++++++*+++ peak 1050 Upper HB2 LEU 36 - HG LEU 36 2.40 8 0.05 0.23 * + + + ++ + + peak 3021 HB2 LEU 109 - HG LEU 109 Upper HB2 LEU 36 - QG2 THR 37 3.61 20 0.23 0.31 +++++++++++++++++*++ peak 8261 QG2 THR 37 - HB3 LEU 51 Upper HB3 LEU 36 - QD1 LEU 36 3.05 20 0.14 0.15 +++++++++++++++*++++ peak 1060 Upper QD1 LEU 36 - H THR 37 4.07 20 0.11 0.28 ++++++++++++++++++*+ peak 1064 Upper QD1 LEU 36 - QG2 THR 37 3.19 19 0.11 0.32 +++++++++++*+++++++ peak 8260 QG2 THR 37 - HG LEU 51 Upper QD1 LEU 36 - QD2 LEU 55 2.98 8 0.04 0.13 +*+ + +++ + peak 8120 QD1 LEU 36 - QG2 ILE 61 QG2 VAL 14 - QG2 VAL 21 QG2 VAL 21 - HG12 ILE 77 Upper QD1 LEU 36 - HD2 LYS 58 2.98 11 0.08 0.24 +++ + + + * ++++ peak 9555 QG1 VAL 25 - HE3 LYS 58 QG2 THR 37 - HE3 LYS 58 Upper QD1 LEU 36 - HE1 TRP 60 3.67 10 0.03 0.23 ++ + ++ *+ ++ + peak 10222 HE22 GLN 96 - QG1 VAL 103 HE22 GLN 96 - QG2 VAL 103 Upper QD1 LEU 36 - QG2 ILE 61 3.64 18 0.17 0.37 + ++++++*+ +++++++++ peak 10679 QG2 ILE 61 - HG3 ARG 66 H LEU 83 - HG3 LYS 88 H GLN 86 - HG3 LYS 88 Upper QD1 LEU 36 - QD1 ILE 61 2.85 7 0.04 0.23 + + + *+ + + peak 8191 QG1 VAL 29 - HB3 SER 34 Upper QD2 LEU 36 - HE2 LYS 58 3.56 14 0.07 0.26 ++* + +++++ ++ +++ peak 8689 HB THR 8 - QG1 VAL 29 HB THR 8 - QG2 VAL 29 Upper HA THR 37 - HB2 SER 38 3.92 20 0.63 0.67 ++++++++++*+++++++++ peak 8273 Upper HA THR 37 - HB3 SER 38 4.07 20 0.54 0.60 +++++++++++++++++*++ peak 8274 Upper HB THR 37 - HG3 GLU 54 3.42 8 0.05 0.22 +++ + + ++ * peak 8763 HG12 ILE 11 - QD1 ILE 28 Upper QG2 THR 37 - QE PHE 40 3.05 10 0.04 0.14 ++++ +* +++ + peak 10311 QG2 THR 37 - HZ PHE 40 QD1 ILE 11 - HB VAL 103 Upper QG2 THR 37 - QE PHE 40 3.06 6 0.01 0.05 + + *++ + peak 10872 QG2 THR 37 - HZ PHE 40 QD2 LEU 36 - HB2 LEU 55 QD2 LEU 36 - HD2 LYS 58 Upper QG2 THR 37 - HE2 LYS 58 3.57 11 0.05 0.15 +++++ ++++ * + peak 8180 QD1 ILE 28 - HA THR 33 Upper QG2 THR 37 - HE2 LYS 58 3.57 12 0.05 0.16 +++++++ *+ + + + peak 9164 HG3 GLN 27 - QD1 LEU 36 Upper HB2 SER 38 - H TYR 39 3.48 20 0.12 0.20 +++*++++++++++++++++ peak 1089 Upper HB2 SER 38 - QD PHE 40 3.34 6 0.02 0.11 ++ + + + * peak 10320 QD PHE 40 - HA LEU 51 HB VAL 25 - QD2 LEU 36 HB VAL 25 - QG2 VAL 69 Upper HB2 SER 38 - HG3 GLU 54 3.91 16 0.10 0.27 +++ ++++ + ++++++*+ peak 9783 HA LEU 51 - HG3 GLU 54 H ARG 66 - HB3 ASN 68 HB2 ASN 68 - HD22 ASN 71 Upper HB3 SER 38 - H TYR 39 3.31 20 0.20 0.23 +++*++++++++++++++++ peak 1094 Upper HA TYR 39 - QE TYR 39 5.27 8 0.14 0.37 + + ++ + * + + peak 1100 Upper HA PHE 40 - QB ALA 47 3.79 8 0.05 0.24 + ++ +*+++ peak 8686 QG2 THR 8 - HA GLN 27 Upper QD PHE 40 - H PHE 41 4.21 13 0.05 0.13 ++ + +* + +++ ++ ++ peak 6497 Upper QD PHE 40 - HG3 GLN 50 4.21 7 0.05 0.20 * + ++ + ++ peak 9571 HZ PHE 40 - HG3 GLN 50 QE PHE 10 - HD2 LYS 58 HD2 LYS 58 - HZ3 TRP 60 HD2 LYS 58 - HH2 TRP 60 Upper QE PHE 40 - HB3 GLU 54 3.16 7 0.04 0.25 + + + + + *+ peak 8022 HZ PHE 40 - HB3 GLU 54 QG2 THR 8 - H PHE 10 QG2 THR 8 - H VAL 29 Upper H PHE 41 - QB ALA 47 3.82 7 0.03 0.12 ++ + + * + + peak 11266 H TRP 42 - QB ALA 47 HG2 LYS 13 - HA VAL 102 HB VAL 14 - HA VAL 102 Upper H PHE 41 - QB ALA 47 3.85 8 0.04 0.19 ++ ++ + * + + peak 11002 H TRP 42 - QB ALA 47 H GLN 27 - HB2 PRO 35 Upper HB2 TRP 42 - QG2 ILE 77 3.85 6 0.02 0.14 ++ + + + * peak 10118 HB3 TRP 42 - QG2 ILE 77 QD1 ILE 90 - HG3 GLU 94 Upper HG3 PRO 43 - H ARG 44 3.36 7 0.03 0.09 ++ + *+ + + peak 6533 H ARG 44 - HB3 ARG 44 Upper H ARG 44 - HG2 ARG 44 3.49 9 0.15 0.57 ++ + + * ++ ++ peak 6535 H ARG 44 - HG3 ARG 44 Upper HB2 ARG 44 - HA ALA 45 4.38 7 0.03 0.35 ++ * ++ + + peak 9272 HG2 ARG 44 - HA ALA 45 HG3 ARG 44 - HA ALA 45 Upper HG2 ARG 44 - H ALA 45 3.64 15 0.12 0.38 ++ ++* ++++ ++++++ peak 6545 HG3 ARG 44 - H ALA 45 Upper QB ALA 45 - H ASP 46 3.04 10 0.06 0.45 +++ +++ + + + * peak 6554 Upper QB ALA 45 - HB2 ASP 46 4.48 8 0.04 0.25 ++++ + + * + peak 9270 Upper QB ALA 45 - H ALA 47 2.95 20 0.20 0.30 ++++*+++++++++++++++ peak 10459 QB ALA 62 - H ALA 64 Upper QB ALA 45 - H GLN 50 4.30 6 0.02 0.10 + +*+ + + peak 9395 QB ALA 47 - H GLN 50 H GLN 50 - HB3 LEU 51 Upper HA ASP 46 - QB ALA 47 3.76 20 0.26 0.37 +++++++++++++++++++* peak 9274 Upper HA ALA 47 - HG2 GLN 50 4.10 6 0.04 0.21 + + ++ *+ peak 8445 HB3 ASP 65 - HB3 ASN 68 Upper HA ALA 47 - HG2 GLN 50 3.69 10 0.08 0.27 + + ++ *+++ + + peak 8268 HA PRO 35 - H THR 37 Upper H TRP 48 - H LEU 51 2.93 20 0.62 0.84 ++++++*+++++++++++++ peak 6635 H LEU 51 - H ASP 53 H GLN 50 - H LYS 52 Upper HA TRP 48 - HE1 TRP 48 4.01 18 0.11 0.25 ++++++ ++++++*+++ ++ peak 9342 HE1 TRP 48 - HA THR 74 Upper HD1 TRP 48 - H ALA 73 4.20 12 0.06 0.19 + + ++++*+ ++ + + peak 10901 HB3 PHE 41 - H ARG 44 Upper HD1 TRP 48 - H ALA 73 3.99 20 0.12 0.25 +++++++++++++++++++* peak 9779 H ASP 65 - HB2 ASN 68 H ASP 65 - HB3 ASN 68 Upper HE3 TRP 48 - HE2 LYS 52 3.51 16 0.05 0.17 +++++++*+++ ++++ + peak 10210 HZ2 TRP 48 - HE2 LYS 52 QD1 LEU 15 - QD2 LEU 17 QD2 LEU 17 - QB ALA 22 Upper HE1 TRP 48 - H LEU 70 3.96 14 0.07 0.26 ++++ ++*+ +++++ + peak 9193 QG2 VAL 25 - HB THR 37 HB THR 37 - QD1 LEU 51 Upper HE1 TRP 48 - H LEU 70 3.83 7 0.04 0.29 ++ *+ + ++ peak 11147 QD2 LEU 17 - QD PHE 41 QG2 VAL 102 - HZ PHE 104 Upper HE1 TRP 48 - QD1 LEU 70 3.69 16 0.10 0.21 +++++++++++ *++ + + peak 9545 H LYS 58 - QD1 ILE 61 Upper HE1 TRP 48 - QD1 LEU 70 4.20 8 0.03 0.16 + * + ++ +++ peak 10437 HB2 GLN 49 - HB3 ASP 53 HG3 GLN 50 - HB3 ASP 53 Upper HE1 TRP 48 - H ALA 73 3.78 16 0.07 0.19 ++++++ *++++++ ++ + peak 8346 QD1 LEU 51 - HG2 GLU 54 Upper HZ3 TRP 48 - HA GLN 49 4.55 9 0.03 0.17 ++ + + +++ +* peak 9354 Upper HZ2 TRP 48 - HD3 LYS 52 4.02 6 0.03 0.17 ++ ++ *+ peak 10052 HA LYS 84 - HA ASN 87 Upper HZ2 TRP 48 - HA LEU 70 3.29 14 0.05 0.19 + ++++* + +++ +++ + peak 10321 QG2 VAL 25 - HB2 LEU 36 QD1 LEU 12 - QB ALA 47 QB ALA 47 - QD1 LEU 51 QG2 VAL 25 - HG LEU 70 QD1 LEU 51 - HG LEU 70 Upper HZ2 TRP 48 - QD2 LEU 70 3.01 10 0.04 0.22 ++ * + +++ +++ peak 8673 QG1 VAL 6 - QG2 THR 8 QG2 VAL 6 - QG2 THR 8 Upper HH2 TRP 48 - HD3 LYS 52 3.49 12 0.05 0.22 +++ +*+ ++ ++ ++ peak 10234 H VAL 14 - QG1 VAL 103 Upper HH2 TRP 48 - QD2 LEU 70 3.62 6 0.03 0.18 + + + + *+ peak 8435 HA ALA 64 - QG2 ILE 67 Upper H GLN 49 - HG2 GLN 49 4.31 16 0.21 0.31 +++++ +*+++ ++++ ++ peak 9360 Upper H GLN 49 - HG3 GLN 49 4.19 13 0.07 0.16 +++ + *+++ ++ + ++ peak 9361 Upper HA GLN 49 - HB3 LYS 52 4.52 13 0.08 0.18 + ++++ *+++++ + + peak 1516 HA LEU 51 - HB3 LYS 52 Upper HA GLN 49 - QD2 LEU 70 3.03 15 0.08 0.17 + ++ +++ *+++++++ + peak 8673 HA LEU 51 - QD2 LEU 70 HA ARG 66 - QD2 LEU 70 QG1 VAL 6 - QG2 THR 8 QG2 VAL 6 - QG2 THR 8 Upper HB2 GLN 49 - HE21 GLN 49 4.69 20 0.14 0.17 +++++++*++++++++++++ peak 6568 Upper HB3 GLN 49 - HE21 GLN 49 3.38 20 0.10 0.16 +++++++++++++++*++++ peak 6569 Upper HB3 GLN 49 - H GLN 50 3.65 16 0.14 0.26 +++++ *++++ ++++ ++ peak 6584 Upper HG2 GLN 49 - HE21 GLN 49 3.20 20 0.51 0.57 ++++++*+++++++++++++ peak 6570 Upper HG2 GLN 49 - H GLN 50 4.08 8 0.11 0.48 +* ++ + +++ peak 6585 Upper HG3 GLN 49 - HE21 GLN 49 3.40 20 0.69 0.70 +++++++*++++++++++++ peak 6571 Upper HG3 GLN 49 - HE22 GLN 49 3.25 20 0.28 0.30 +++++++*++++++++++++ peak 6578 Upper H GLN 50 - HB2 GLN 50 3.53 16 0.04 0.07 ++++ +* ++++++++++ peak 6590 Upper H GLN 50 - HG3 GLN 50 3.72 7 0.03 0.16 + + *+ ++ + peak 1430 Upper H GLN 50 - HE22 GLN 50 4.73 18 0.14 0.35 +++++++++++++++* ++ peak 6595 Upper HA GLN 50 - HG2 GLN 50 3.59 9 0.05 0.32 + ++ + +++*+ peak 1393 Upper HA GLN 50 - HG3 GLN 50 3.56 9 0.05 0.22 + * ++ ++ + + + peak 1431 Upper HA GLN 50 - HE21 GLN 50 5.02 6 0.07 0.68 + + + + +* peak 6600 Upper HA GLN 50 - HE22 GLN 50 4.53 6 0.02 0.12 + + + + +* peak 6608 Upper HG3 GLN 50 - HE21 GLN 50 3.66 8 0.06 0.44 + * ++ +++ + peak 6604 Upper H LEU 51 - QD1 LEU 51 3.86 17 0.09 0.16 +*++++ ++ ++++++++ + peak 1482 QG2 VAL 25 - H VAL 69 Upper H LEU 51 - QD2 LEU 51 3.84 18 0.24 0.38 ++++++*+ +++++++++ + peak 6629 Upper HA LEU 51 - QD2 LEU 51 3.77 18 0.19 0.33 ++++++ +* ++++++++++ peak 1475 Upper HB2 LEU 51 - QD2 LEU 70 2.95 15 0.06 0.18 ++++ ++++ + +*+++ + peak 10812 HE22 GLN 27 - HZ3 TRP 60 HE22 GLN 27 - HH2 TRP 60 Upper HB3 LEU 51 - H LYS 52 3.51 6 0.11 0.40 *+ ++ ++ peak 6640 Upper QD1 LEU 51 - HG LEU 70 3.13 20 0.37 0.60 ++++++*+++++++++++++ peak 11286 QG2 ILE 67 - HG LEU 70 QG1 VAL 69 - HG LEU 70 Upper H LYS 52 - HB3 LYS 52 3.29 16 0.17 0.30 ++++++ + ++++++ + *+ peak 6646 Upper H LYS 52 - HG3 LYS 52 3.98 17 0.14 0.32 ++++++ + +++++++++ * peak 6648 Upper H LYS 52 - HD2 LYS 52 4.23 11 0.04 0.28 +++ + +++++ + * peak 6649 Upper H LYS 52 - HD3 LYS 52 3.81 7 0.03 0.28 + +++ ++ * peak 6650 Upper HA LYS 52 - HD2 LYS 52 4.72 18 0.53 0.68 ++++++++ *+++++++++ peak 1551 Upper HA LYS 52 - HD3 LYS 52 4.39 19 0.17 0.41 ++++++++*++++++++++ peak 1562 Upper HA LYS 52 - HE3 LYS 52 5.22 7 0.02 0.11 +++ *+ + + peak 1584 Upper HA LYS 52 - H LEU 55 3.41 18 0.08 0.16 ++++++++++*++++ + ++ peak 10213 HB2 LEU 12 - QG2 VAL 102 HB3 LEU 15 - QD2 LEU 17 Upper HA LYS 52 - H LEU 55 3.31 11 0.07 0.30 ++ * ++++ + ++ + peak 10840 HB3 LEU 12 - QG1 VAL 69 HB3 LEU 12 - QG2 VAL 103 Upper HA LYS 52 - H LEU 70 5.13 12 0.09 0.32 ++++ + ++ +++ + * peak 9825 H LEU 70 - HB3 ASN 71 Upper HG2 LYS 52 - HE2 LYS 52 3.90 16 0.15 0.24 +++++* + +++++++++ peak 1576 Upper HD3 LYS 52 - QD2 LEU 70 2.70 16 0.09 0.18 ++++++++ +++ ++ * ++ peak 11149 QG2 VAL 21 - QG2 ILE 23 Upper HE2 LYS 52 - QD1 LEU 70 3.40 7 0.02 0.09 *+ + + + + + peak 8117 QG1 VAL 21 - HB2 TRP 42 QG1 VAL 21 - HB3 TRP 42 Upper H ASP 53 - QD2 LEU 70 3.88 18 0.18 0.51 +++++++++ ++++++++ * peak 10909 QD2 LEU 70 - H ALA 73 HB3 PHE 40 - QD1 LEU 51 QD1 LEU 12 - HB3 TRP 48 HB3 TRP 48 - QD1 LEU 51 Upper HA ASP 53 - H GLU 54 3.41 20 0.07 0.08 +++++++++++++*++++++ peak 6681 Upper HA ASP 53 - H LEU 55 4.28 9 0.03 0.11 ++* ++ + ++ + peak 11055 HB2 ASN 20 - HB3 PHE 41 HG3 GLU 54 - HE3 LYS 58 Upper HA ASP 53 - H LEU 55 3.75 6 0.02 0.09 + * + ++ + peak 8043 H PHE 10 - QD1 ILE 28 Upper HA ASP 53 - HB3 GLU 56 2.86 6 0.01 0.07 + +++ * + peak 3046 HA GLU 110 - HB3 GLU 110 Upper HA ASP 53 - HB3 GLU 56 2.92 8 0.03 0.14 + + * ++ + + + peak 8500 QG2 VAL 21 - QG1 VAL 76 Upper HA ASP 53 - HG3 GLU 56 4.25 6 0.03 0.31 + + +* ++ peak 11116 HB3 PHE 99 - HZ PHE 104 Upper HA ASP 53 - H ALA 57 3.77 20 0.31 0.46 ++++++++++*+++++++++ peak 6729 H ALA 57 - HA LYS 58 Upper H GLU 54 - HB2 GLU 54 3.01 20 0.39 0.47 ++++++++++++++++*+++ peak 6685 Upper H GLU 54 - HG2 GLU 54 3.66 20 0.10 0.18 +*++++++++++++++++++ peak 6687 Upper H GLU 54 - H ALA 57 3.97 10 0.09 0.67 + ++ + *+++++ peak 9053 HE3 LYS 88 - QG2 ILE 90 Upper HA GLU 54 - HG2 GLU 54 3.39 17 0.11 0.20 +++ +++++ +++++*+++ peak 1618 Upper HA GLU 54 - H ALA 57 2.92 9 0.05 0.18 ++ + + +++ +* peak 10719 HG2 LYS 13 - QG1 VAL 103 HG2 LYS 13 - QG2 VAL 103 HG3 LYS 13 - QG1 VAL 103 HG3 LYS 13 - QG2 VAL 103 Upper HB2 GLU 54 - HG3 GLU 54 2.91 11 0.03 0.06 *++ + + + +++ ++ peak 1648 Upper HB2 GLU 54 - QB ALA 57 3.91 20 0.13 0.23 +++++++++*++++++++++ peak 8357 HB2 GLU 56 - QB ALA 57 Upper HG3 GLU 54 - H LEU 55 4.50 20 0.29 0.36 +++++++++*++++++++++ peak 1652 Upper H LEU 55 - QD1 LEU 55 3.45 20 0.25 0.34 ++++++++++++++++*+++ peak 6706 Upper H LEU 55 - H ALA 57 3.43 15 0.05 0.12 +++ +++ ++ ++* ++++ peak 8435 HA ALA 64 - QG2 ILE 67 Upper H LEU 55 - H ALA 57 3.48 16 0.06 0.32 ++++++ *+++++ ++++ peak 8806 HE3 LYS 13 - QG1 VAL 103 Upper HA LEU 55 - HA GLU 56 4.08 20 0.73 0.78 +++++++++*++++++++++ peak 9527 Upper HA LEU 55 - H ALA 57 3.32 18 0.19 0.34 ++ ++++++++++++*+ ++ peak 9393 QB ALA 45 - HE21 GLN 50 Upper HA LEU 55 - HB3 LYS 58 3.44 6 0.09 0.38 +* + ++ + peak 8761 HA LEU 55 - HB2 ARG 66 HA GLU 63 - HB2 ARG 66 HB ILE 11 - QD1 ILE 28 Upper HA LEU 55 - HG2 LYS 58 3.59 14 0.27 0.69 +++++++++++ + * + peak 9095 QG1 VAL 29 - HA LYS 31 Upper HA LEU 55 - HE2 LYS 58 3.83 7 0.04 0.14 ++* + ++ + peak 10720 HA LEU 55 - HD3 ARG 66 HG13 ILE 11 - QG1 VAL 103 HG13 ILE 11 - QG2 VAL 103 Upper HB2 LEU 55 - H ALA 57 4.29 12 0.09 0.30 ++++ + +++*+ ++ peak 9538 H ALA 57 - HB3 LYS 58 Upper HG LEU 55 - H GLU 56 3.85 7 0.02 0.11 ++ + + + *+ peak 6719 H GLU 56 - HB3 ARG 66 Upper QD1 LEU 55 - H GLU 56 4.14 20 0.21 0.33 +++++++++++++++++++* peak 6720 H GLU 56 - QD1 LEU 70 Upper QD1 LEU 55 - QD1 ILE 61 4.02 7 0.05 0.26 ++++ + * + peak 10505 QG2 VAL 76 - H PHE 79 Upper QD1 LEU 55 - QD1 ILE 61 3.79 7 0.03 0.26 ++* + + + + peak 8508 HB2 TRP 42 - QD1 ILE 77 HB3 TRP 42 - QD1 ILE 77 Upper QD1 LEU 55 - H ARG 66 3.86 8 0.03 0.14 + + ++ + *++ peak 9446 H ARG 66 - QD1 LEU 70 HE3 TRP 48 - HE3 LYS 52 HZ2 TRP 48 - HE3 LYS 52 Upper QD1 LEU 55 - HG3 ARG 66 3.23 8 0.02 0.10 + +* + ++ ++ peak 6891 HG3 ARG 66 - QD1 LEU 70 H ARG 66 - H ASN 68 Upper QD1 LEU 55 - HD2 ARG 66 2.94 8 0.05 0.24 +++ + + * + + peak 8392 HD2 ARG 66 - QD1 LEU 70 QB ALA 62 - QB ALA 64 Upper QD1 LEU 55 - HB VAL 69 3.31 19 0.16 0.31 +++++++++++++ *+++++ peak 9713 QG2 ILE 61 - HG3 ARG 66 Upper QD1 LEU 55 - HB VAL 69 3.42 8 0.03 0.09 + + + ++ +*+ peak 9907 HA THR 74 - QG2 ILE 77 Upper QD1 LEU 55 - H LEU 70 3.18 19 0.11 0.25 ++++++ ++*++++++++++ peak 6951 H LEU 70 - QD1 LEU 70 Upper QD1 LEU 55 - HA LEU 70 3.71 20 0.10 0.14 +++++++++*++++++++++ peak 2200 HA LEU 70 - QD1 LEU 70 Upper QD2 LEU 55 - QB ALA 57 4.37 20 0.26 0.37 ++++++++*+++++++++++ peak 9544 QB ALA 57 - HB2 LYS 58 Upper QD2 LEU 55 - HE2 LYS 58 3.54 6 0.02 0.10 * +++ + + peak 10115 QD1 ILE 90 - HG2 GLU 94 Upper H GLU 56 - HB3 GLU 56 3.05 20 0.49 0.52 ++++++++*+++++++++++ peak 6724 Upper H GLU 56 - HG3 GLU 56 3.55 11 0.04 0.11 +++ + + +++ + *+ peak 1733 Upper H GLU 56 - QB ALA 57 3.71 20 0.51 0.59 +++++++++*++++++++++ peak 9534 Upper HB2 GLU 56 - HD3 ARG 66 2.69 12 0.05 0.23 +*+++ +++ + + ++ peak 11149 HG3 GLU 56 - HD3 ARG 66 QG2 VAL 21 - QG2 ILE 23 Upper HB3 GLU 56 - HG2 GLU 56 2.89 15 0.07 0.11 +++ + ++++++ + ++*+ peak 1729 Upper HB3 GLU 56 - H ALA 57 3.72 13 0.07 0.21 ++++ ++* ++ + + ++ peak 6736 Upper HG2 GLU 56 - H ALA 57 4.57 20 0.32 0.44 +++++++++*++++++++++ peak 6737 Upper HG3 GLU 56 - H ALA 57 4.72 16 0.13 0.25 +++*+ ++ +++ + +++++ peak 1739 HG3 GLU 56 - H LYS 58 Upper H ALA 57 - HG2 LYS 58 4.42 11 0.13 0.35 +++ +++*+ + + + peak 9539 H ALA 57 - HB ILE 61 Upper HA ALA 57 - H LYS 58 3.39 20 0.11 0.16 +++++++++++++++*++++ peak 6744 Upper QB ALA 57 - HG2 LYS 58 3.28 12 0.08 0.31 ++++ ++ +* + ++ + peak 9543 Upper QB ALA 57 - HD2 LYS 58 2.62 19 0.25 0.37 +++++++++++ +++*++++ peak 1809 HG3 LYS 58 - HD2 LYS 58 Upper H LYS 58 - HB2 LYS 58 3.34 14 0.14 0.27 ++++*++++++ + + + peak 6747 H LYS 58 - QG2 ILE 61 Upper H LYS 58 - HB3 LYS 58 3.14 6 0.13 0.43 ++ * ++ + peak 6748 Upper H LYS 58 - HD3 LYS 58 3.82 11 0.20 0.70 +++ + + +++++ * peak 6752 Upper H LYS 58 - HE2 LYS 58 5.01 8 0.04 0.18 ++ ++ + * + + peak 6753 Upper H LYS 58 - HE1 TRP 60 4.67 20 0.16 0.25 ++++++++++*+++++++++ peak 9581 HE1 TRP 60 - H ILE 61 Upper H LYS 58 - QG2 ILE 61 3.69 8 0.01 0.05 ++ +*+ + + + peak 1915 H ILE 61 - QG2 ILE 61 Upper HA LYS 58 - HD2 LYS 58 3.89 12 0.13 0.44 +++++++++ + * + peak 1755 Upper HA LYS 58 - HD3 LYS 58 4.01 16 0.46 0.72 +++*+++++++ ++ +++ peak 1756 Upper HA LYS 58 - QD1 ILE 61 4.13 13 0.07 0.26 *++++++++ + +++ peak 9599 QD2 LEU 36 - HE1 TRP 60 Upper HB2 LYS 58 - H ILE 61 3.17 9 0.04 0.14 ++* +++ + + + peak 6801 H ILE 61 - QG2 ILE 61 Upper HB3 LYS 58 - HD2 LYS 58 2.51 9 0.04 0.21 ++ + + * + ++ + peak 1807 Upper HB3 LYS 58 - HA ILE 61 3.52 20 0.16 0.27 ++++++++++++++++++*+ peak 8368 HA ILE 61 - QB ALA 62 Upper HG2 LYS 58 - HE3 LYS 58 3.64 7 0.03 0.14 + + * ++ + + peak 1841 Upper HD3 LYS 58 - HE1 TRP 60 3.55 14 0.13 0.30 +*+++++++++ + + + peak 8061 QG2 ILE 11 - HA VAL 102 Upper H TRP 60 - HE3 TRP 60 3.48 20 1.28 1.39 ++++++++++++++++*+++ peak 6784 Upper H TRP 60 - QG2 ILE 61 4.01 20 0.17 0.24 ++++++++++++++++*+++ peak 8382 QG2 ILE 61 - H ASP 65 Upper HA TRP 60 - HD1 TRP 60 4.08 20 0.27 0.43 +++++++++++++++++*++ peak 1873 Upper HA TRP 60 - HE3 TRP 60 3.85 20 0.51 0.68 ++++++++++++++++*+++ peak 1874 Upper HA TRP 60 - QG2 ILE 61 4.86 11 0.07 0.20 +*++ + + + ++++ peak 9627 QG2 ILE 61 - HA ASP 65 Upper HB2 TRP 60 - HE3 TRP 60 3.96 20 0.15 0.21 +++++++++++++++++*++ peak 1884 Upper HD1 TRP 60 - H ILE 61 4.16 16 0.20 0.44 ++++++++*++ ++ +++ peak 6794 HZ3 TRP 60 - H ILE 61 Upper HD1 TRP 60 - H ILE 61 4.37 12 0.15 0.40 ++++ +++++ * + + peak 9578 Upper HD1 TRP 60 - HG12 ILE 61 5.78 11 0.06 0.20 ++++ + + + ++*+ peak 10914 HD1 TRP 60 - HG13 ILE 61 Upper H ILE 61 - HG12 ILE 61 3.05 11 0.23 0.48 ++++ + + + ++*+ peak 6803 H ILE 61 - HG13 ILE 61 Upper H ILE 61 - QD1 ILE 61 3.06 7 0.07 0.42 + ++* + ++ peak 6804 Upper H ILE 61 - H ALA 62 4.10 20 0.47 0.52 +*++++++++++++++++++ peak 6805 Upper HA ILE 61 - HA ALA 62 4.33 20 0.10 0.24 +++++++++++++++++++* peak 9633 Upper HA ILE 61 - QB ALA 62 3.38 20 0.45 0.51 ++++++++++++++++++*+ peak 8389 Upper HB ILE 61 - QD1 ILE 61 3.17 9 0.02 0.06 ++* +++ + + + peak 1913 Upper QG2 ILE 61 - QD1 ILE 61 2.76 7 0.14 0.41 ++++ + + * peak 1921 Upper QG2 ILE 61 - QB ALA 62 3.62 6 0.02 0.07 ++++ + * peak 8393 Upper QG2 ILE 61 - HG2 ARG 66 3.45 20 0.16 0.30 ++++++++++++++*+++++ peak 8190 QG1 VAL 29 - HB2 SER 34 Upper QG2 ILE 61 - HG2 ARG 66 3.83 10 0.04 0.18 *++++ + ++++ peak 8891 HA ALA 22 - QD PHE 41 Upper HG12 ILE 61 - H ALA 62 3.78 9 0.20 0.54 *++ +++ + + + peak 6812 HG13 ILE 61 - H ALA 62 Upper QD1 ILE 61 - H ALA 62 3.90 7 0.16 0.76 +++ + +*+ peak 6813 Upper H ALA 62 - H GLU 63 4.52 6 0.01 0.05 ++ + ++* peak 6816 Upper HA ALA 62 - HB2 GLU 63 4.24 20 0.36 0.40 +++++++++++++++++*++ peak 8573 Upper HA ALA 62 - HB3 GLU 63 3.81 20 0.29 0.73 ++++++++++++*+++++++ peak 9673 HA GLN 72 - HB3 GLU 101 Upper QB ALA 62 - HB3 GLU 63 4.25 6 0.02 0.12 ++ * +++ peak 9657 Upper QB ALA 62 - H ALA 64 2.97 7 0.03 0.14 + * + + ++ + peak 8595 H ALA 64 - HG13 ILE 67 QD1 LEU 17 - HB2 ASN 20 QD2 LEU 17 - HB2 ASN 20 Upper QB ALA 62 - QB ALA 64 2.97 19 0.17 0.26 +++++++++*++++++++ + peak 8216 QB ALA 64 - HG13 ILE 67 HB2 ASP 26 - H SER 34 HB3 ASP 26 - H SER 34 Upper QB ALA 62 - H ARG 66 3.08 16 0.07 0.15 ++++++* ++++ ++ +++ peak 6859 H ARG 66 - HB2 ARG 66 H ARG 66 - HG13 ILE 67 Upper QB ALA 62 - H ARG 66 3.71 19 0.14 0.27 +++++++++ +++++++*++ peak 9571 QE PHE 10 - HD2 LYS 58 HD2 LYS 58 - HZ3 TRP 60 HD2 LYS 58 - HH2 TRP 60 Upper QB ALA 62 - H ARG 66 3.16 9 0.04 0.16 + + +++* + + + peak 2254 HA ASN 71 - HB THR 74 Upper H GLU 63 - HG2 GLU 63 3.44 20 0.53 0.54 +++++++++++++++++++* peak 9664 H GLU 63 - HG3 GLU 63 Upper H GLU 63 - H ALA 64 2.83 20 0.17 0.30 ++++*+++++++++++++++ peak 6829 Upper H GLU 63 - QB ALA 64 4.37 20 0.16 0.24 +++++*++++++++++++++ peak 9659 Upper H GLU 63 - H ASP 65 3.30 12 0.05 0.15 + ++ +* ++ + ++++ peak 8343 QG2 THR 37 - HG3 GLU 54 Upper HA GLU 63 - HA ALA 64 4.51 20 0.29 0.33 +++++++*++++++++++++ peak 9669 Upper HB2 GLU 63 - H ALA 64 3.27 20 0.35 0.42 ++++++++++++*+++++++ peak 6831 Upper HB2 GLU 63 - QB ALA 64 4.76 20 0.38 0.42 ++++++++++++++++++*+ peak 9677 Upper HG2 GLU 63 - QB ALA 64 3.91 20 0.18 0.22 ++++++++++++++*+++++ peak 8400 Upper HG2 GLU 63 - H ARG 66 4.08 14 0.13 0.38 ++ +++++ *+ ++++ + peak 9389 HG3 GLU 63 - H ARG 66 QD PHE 40 - HE21 GLN 50 Upper HG2 GLU 63 - H ILE 67 3.49 10 0.06 0.35 ++ + + ++++ + * peak 10115 HG3 GLU 63 - H ILE 67 QD1 ILE 90 - HG2 GLU 94 Upper HG2 GLU 63 - HB ILE 67 3.26 20 0.26 0.42 ++++++++++++++++*+++ peak 9783 HG3 GLU 63 - HB ILE 67 H ARG 66 - HB3 ASN 68 HB2 ASN 68 - HD22 ASN 71 Upper HG2 GLU 63 - HB ILE 67 3.25 8 0.03 0.13 + * ++ + ++ + peak 6581 HG3 GLU 63 - HB ILE 67 HA ALA 47 - H GLN 50 Upper HG2 GLU 63 - QD1 ILE 67 2.69 17 0.08 0.23 ++++ ++++*++++++ ++ peak 9120 HG3 GLU 63 - QD1 ILE 67 HB2 GLN 27 - H SER 34 HB3 GLN 27 - H SER 34 Upper HG2 GLU 63 - QD1 ILE 67 2.70 17 0.07 0.18 ++++ ++++*++++++ ++ peak 8736 HG3 GLU 63 - QD1 ILE 67 QG2 ILE 11 - H VAL 103 Upper H ALA 64 - H ARG 66 3.42 20 0.47 0.65 +*++++++++++++++++++ peak 8254 HG2 GLN 27 - QD1 LEU 36 Upper H ALA 64 - QD1 ILE 67 4.14 18 0.26 0.65 ++++*+ ++++++ ++++++ peak 9264 HZ3 TRP 42 - H ALA 47 H ALA 47 - HE22 GLN 50 Upper H ALA 64 - QD1 ILE 67 4.21 12 0.04 0.14 + + + ++++ ++++* peak 9172 H VAL 25 - HB THR 37 Upper HA ALA 64 - H ARG 66 3.44 12 0.05 0.18 ++ ++ +++ ++* + + peak 10569 QD1 LEU 83 - QG2 ILE 90 Upper HA ALA 64 - H ASN 68 3.29 6 0.02 0.08 + + + + * + peak 11219 HB2 LEU 12 - QG1 VAL 69 Upper QB ALA 64 - H ASP 65 2.82 17 0.09 0.19 ++++++++ +++++*+ + + peak 6844 Upper QB ALA 64 - H ILE 67 3.48 19 0.14 0.31 +++++*++++++++++ +++ peak 11199 HH2 TRP 16 - QD2 LEU 83 Upper QB ALA 64 - HB ILE 67 3.88 20 0.20 0.35 +++++++++*++++++++++ peak 9802 HA PHE 10 - QG2 VAL 69 Upper H ASP 65 - HB2 ASP 65 3.20 18 0.19 0.29 +++ +++ +++++++++++* peak 6846 Upper HA ASP 65 - HD21 ASN 68 4.17 7 0.04 0.20 + *++ ++ + peak 6909 HA ASN 68 - HD21 ASN 68 Upper H ARG 66 - QG2 ILE 67 4.54 20 0.18 0.30 +++++++++*++++++++++ peak 9704 H ARG 66 - QG1 VAL 69 Upper H ARG 66 - HG12 ILE 67 5.24 6 0.02 0.11 + ++ ++* peak 10470 HG12 ILE 67 - HD22 ASN 71 Upper H ARG 66 - QD1 ILE 67 4.37 17 0.10 0.16 +*++ +++ +++++++ +++ peak 9734 QD1 ILE 67 - HD22 ASN 71 Upper HA ARG 66 - H VAL 69 3.23 20 0.53 0.73 ++++++++++++++++++*+ peak 8431 QB ALA 64 - QD1 ILE 67 Upper HB3 ARG 66 - H ILE 67 3.53 12 0.07 0.19 +++ * + ++ ++ +++ peak 6875 Upper HG3 ARG 66 - H VAL 69 4.24 8 0.04 0.17 ++ + + + +* + peak 9886 QD PHE 79 - HD3 LYS 98 QG2 VAL 69 - HE22 GLN 72 HE22 GLN 72 - QG2 VAL 102 Upper H ILE 67 - QG2 ILE 67 3.34 20 0.42 0.44 ++++++++*+++++++++++ peak 6882 Upper H ILE 67 - HG12 ILE 67 3.34 20 0.34 0.50 ++++++++*+++++++++++ peak 2116 Upper H ILE 67 - QD1 ILE 67 3.31 10 0.06 0.19 ++ + *+ ++++ + peak 2132 Upper H ILE 67 - HB2 ASN 68 4.27 7 0.02 0.13 + + *+ + + + peak 8442 H ILE 67 - HB3 ASN 68 Upper HA ILE 67 - HG12 ILE 67 3.32 20 0.36 0.41 +++++++++*++++++++++ peak 2117 Upper HA ILE 67 - HG LEU 70 3.75 13 0.09 0.23 + +*+++++ + +++ + peak 8344 QD1 LEU 51 - HG3 GLU 54 Upper HA ILE 67 - H ASN 71 3.95 11 0.06 0.41 + + + + ++ + + + *+ peak 9473 HB3 GLU 54 - QB ALA 57 Upper HB ILE 67 - QD1 ILE 67 2.89 20 0.33 0.34 +++++++++++*++++++++ peak 2134 Upper QG2 ILE 67 - HG13 ILE 67 3.04 20 0.09 0.11 ++++++*+++++++++++++ peak 2113 QG2 ILE 67 - HB2 LEU 70 Upper QG2 ILE 67 - HG13 ILE 67 3.07 20 0.10 0.12 +++++++++++++++*++++ peak 2127 Upper QG2 ILE 67 - H ASN 68 3.18 20 0.12 0.20 ++++++++++++++++++*+ peak 6896 H ASN 68 - QG1 VAL 69 Upper QG2 ILE 67 - HB2 ASN 68 4.14 20 0.18 0.41 ++++++++++++++++++*+ peak 8434 QG2 ILE 67 - HB3 ASN 68 Upper QG2 ILE 67 - H LEU 70 3.27 20 0.40 0.47 ++++++*+++++++++++++ peak 6945 QG1 VAL 69 - H LEU 70 Upper QG2 ILE 67 - H LEU 70 3.95 19 0.27 0.39 +++++++++ ++*+++++++ peak 8198 HG3 GLN 27 - QG1 VAL 29 Upper HG12 ILE 67 - H ASN 68 4.53 20 0.39 0.49 ++++++++++++++++++*+ peak 2123 Upper HG13 ILE 67 - H ASN 68 3.83 20 0.40 0.50 ++++++++++++++*+++++ peak 6898 Upper QD1 ILE 67 - H ASN 68 4.20 20 0.38 0.56 +++++++++*++++++++++ peak 2139 Upper QD1 ILE 67 - HA ASN 68 4.43 20 0.23 0.33 ++++++++++*+++++++++ peak 9764 HA ASN 68 - QG2 VAL 69 Upper H ASN 68 - HD21 ASN 68 4.49 20 0.48 0.56 ++++++++++*+++++++++ peak 6908 Upper H ASN 68 - HD21 ASN 68 4.89 7 0.02 0.08 +*+ + + ++ peak 9778 H ASN 68 - HE22 GLN 72 Upper HA ASN 68 - HD21 ASN 71 3.97 12 0.08 0.22 + +++ ++++ +* + + peak 10861 QG2 VAL 21 - HE1 TRP 42 Upper HA ASN 68 - H GLN 72 3.75 6 0.03 0.18 + * + + ++ peak 10473 HB2 LEU 12 - QG2 VAL 69 HG3 ARG 66 - QG2 VAL 69 Upper HB2 ASN 68 - HD21 ASN 68 3.05 20 0.22 0.23 ++++++++++++++++*+++ peak 6911 HB3 ASN 68 - HD21 ASN 68 Upper HB2 ASN 68 - QG1 VAL 69 3.59 19 0.14 0.23 ++++++*+++ +++++++++ peak 9804 HB3 ASN 68 - QG1 VAL 69 Upper HB3 ASN 68 - QG2 VAL 69 4.13 20 0.31 0.61 +++++++++*++++++++++ peak 8444 Upper HD21 ASN 68 - H GLN 72 4.29 8 0.04 0.16 +++ + + ++ * peak 7002 H GLN 72 - HE22 GLN 72 Upper H VAL 69 - HB VAL 69 3.10 20 0.51 0.52 +++++++++++++++*++++ peak 2176 Upper HA VAL 69 - QG2 VAL 69 3.01 20 0.19 0.19 +++++*++++++++++++++ peak 2183 Upper HA VAL 69 - HA GLN 72 4.58 8 0.02 0.07 + + +++ + + * peak 9871 HA GLN 72 - HA ALA 73 Upper HA VAL 69 - HB3 GLN 72 3.84 9 0.17 0.62 ++++ + * + + + peak 10760 HA LYS 58 - HG12 ILE 61 HA LYS 58 - HG13 ILE 61 Upper HA VAL 69 - HB3 GLN 72 3.64 17 0.12 0.44 ++++++ +++++++*+ ++ peak 10117 QG2 ILE 90 - HG3 GLU 94 Upper HA VAL 69 - H ALA 73 3.09 20 0.42 0.55 ++++++++++++++++*+++ peak 11205 QG2 ILE 11 - HB2 ASP 26 QG2 ILE 11 - HB3 ASP 26 Upper HB VAL 69 - H LEU 70 3.51 20 0.21 0.43 +++++++++*++++++++++ peak 2181 Upper HB VAL 69 - HE21 GLN 72 4.45 10 0.06 0.22 +++ + + + ++ + * peak 7008 HB2 GLN 72 - HE21 GLN 72 Upper HB VAL 69 - H ALA 73 3.58 12 0.06 0.26 + + +++++ +++* + peak 7028 HB2 GLN 72 - H ALA 73 Upper QG1 VAL 69 - QD2 LEU 70 5.15 18 0.21 0.35 +++++++++ +++++*++ + peak 9820 Upper QG2 VAL 69 - H GLN 72 3.93 20 0.49 0.66 ++++++++*+++++++++++ peak 10486 HA ASN 71 - QB ALA 73 Upper QG2 VAL 69 - QB ALA 73 3.48 11 0.16 0.44 *++ +++ + + +++ peak 11009 QD1 LEU 55 - HG12 ILE 61 QD1 LEU 55 - HG13 ILE 61 Upper H LEU 70 - HB2 LEU 70 3.36 20 0.22 0.24 ++++++++*+++++++++++ peak 6947 Upper H LEU 70 - QD2 LEU 70 3.50 18 0.21 0.30 +++++++++ ++++++++ * peak 6950 Upper H LEU 70 - H GLN 72 3.59 19 0.18 0.33 +++++++++++ *+++++++ peak 9784 HD21 ASN 68 - HE21 GLN 72 Upper HG LEU 70 - H ASN 71 4.29 18 0.16 0.25 +++++++++ +++++*++ + peak 2229 Upper QD1 LEU 70 - H ASN 71 4.27 20 0.15 0.30 ++++++++++++++++*+++ peak 6965 Upper QD2 LEU 70 - H ASN 71 4.72 17 0.10 0.17 +++++++ + ++++++++ * peak 6964 Upper H ASN 71 - HB2 ASN 71 3.25 6 0.06 0.31 + + + * + + peak 6967 Upper H ASN 71 - HB3 ASN 71 3.12 13 0.15 0.33 ++*++ + ++ +++ + + peak 6968 Upper H ASN 71 - H ALA 73 3.91 10 0.08 0.25 +++ + + ++ * ++ peak 10985 QG1 VAL 76 - HZ PHE 99 Upper HA ASN 71 - HG3 GLN 72 4.60 16 0.12 0.24 ++++++ +* +++ ++++ + peak 9853 HA ASN 71 - HG3 GLU 75 Upper HB2 ASN 71 - H GLN 72 3.52 6 0.01 0.11 ++ + * ++ peak 6992 Upper HB3 ASN 71 - HD21 ASN 71 3.66 11 0.11 0.29 + +++ + *+ ++ + + peak 6977 Upper H GLN 72 - HB2 GLN 72 3.27 12 0.18 0.33 + + +++++ +++* + peak 6997 Upper H GLN 72 - HB3 GLN 72 3.54 7 0.01 0.06 +++ + *+ + peak 2294 Upper H GLN 72 - QB ALA 73 3.77 20 0.34 0.48 +++*++++++++++++++++ peak 9857 Upper HA GLN 72 - HG2 GLN 72 3.34 20 0.60 0.78 +++++++++++++++++++* peak 2304 Upper HA GLN 72 - HG3 GLN 72 3.35 11 0.09 0.19 + + +++*+ +++ + peak 2276 Upper HA GLN 72 - HG3 GLN 72 3.25 10 0.05 0.14 + + ++ +* +++ + peak 10923 HA GLN 72 - HG3 GLU 75 Upper HA GLN 72 - HE21 GLN 72 4.76 19 0.31 0.61 +++++++*++++ +++++++ peak 2277 Upper HA GLN 72 - QB ALA 73 4.29 7 0.01 0.06 +++ + + + * peak 10494 QB ALA 73 - HB THR 74 Upper HB3 GLN 72 - H ALA 73 3.23 8 0.10 0.37 +++ + + *+ + peak 7030 HG2 GLN 72 - H ALA 73 Upper HB3 GLN 72 - H ALA 73 3.86 15 0.07 0.14 +++++++*++++ + + + peak 2302 HB2 GLU 75 - H ILE 77 Upper HG3 GLN 72 - HE21 GLN 72 3.60 12 0.06 0.12 + + ++*+++ +++ + peak 7011 Upper HG3 GLN 72 - H ALA 73 4.13 9 0.06 0.20 +++ + + ++ +* peak 7031 Upper H ALA 73 - H GLU 75 3.55 10 0.05 0.14 + *+ + + ++++ + peak 8509 HB2 TRP 48 - QD1 ILE 77 Upper H ALA 73 - QG2 VAL 76 3.75 11 0.04 0.14 ++ + +++ ++ *++ peak 2411 QG2 VAL 76 - H ILE 77 Upper HA ALA 73 - QG1 VAL 76 3.97 17 0.12 0.22 +++++++++ +++++ ++ * peak 10909 HB3 PHE 40 - QD1 LEU 51 QD1 LEU 12 - HB3 TRP 48 HB3 TRP 48 - QD1 LEU 51 Upper QB ALA 73 - QG2 THR 74 4.28 18 0.12 0.29 + ++++ ++*++++++++++ peak 9906 QB ALA 73 - QG1 VAL 76 Upper H THR 74 - HG3 GLU 75 5.11 13 0.04 0.10 ++++*+ + ++ ++ + + peak 10500 HG3 GLU 75 - H ASN 78 Upper QG2 THR 74 - QD1 ILE 77 4.06 8 0.02 0.08 ++ ++ ++ * + peak 9977 QG1 VAL 76 - QD1 ILE 77 Upper QG2 THR 74 - HB2 ASN 78 3.94 11 0.11 0.28 +++ *+ ++ + ++ + peak 9346 QG1 VAL 76 - HB2 ASN 78 HE1 TRP 48 - HG LEU 70 Upper H GLU 75 - QG2 VAL 76 4.13 20 0.33 0.46 +++++++++++++++++++* peak 11257 Upper H GLU 75 - HD22 ASN 78 3.70 12 0.09 0.32 +++ +*+ + ++ +++ peak 8531 H LEU 83 - HE21 GLN 86 H VAL 14 - HB VAL 103 Upper HA GLU 75 - HG2 GLU 75 3.09 16 0.09 0.20 ++++++ ++ +++ +++* + peak 2354 Upper HA GLU 75 - HB2 ASN 78 2.90 15 0.10 0.18 +++ ++ ++++ ++ +++* peak 10812 HE22 GLN 27 - HZ3 TRP 60 HE22 GLN 27 - HH2 TRP 60 Upper HA GLU 75 - HB2 ASN 78 3.74 8 0.04 0.26 + + + ++ +*+ peak 9025 H ILE 11 - HG13 ILE 28 H ASP 26 - HG13 ILE 28 HG13 ILE 28 - H SER 34 Upper HA GLU 75 - HB3 ASN 78 3.47 10 0.16 0.43 + + + +* ++ +++ peak 9725 QB ALA 64 - H ARG 66 Upper HB2 GLU 75 - HB VAL 76 3.91 20 0.61 0.73 +++++*++++++++++++++ peak 9963 Upper HG3 GLU 75 - H VAL 76 4.70 12 0.04 0.09 ++ +++ ++ *+ + + + peak 2389 Upper HA VAL 76 - H PHE 79 3.31 7 0.03 0.14 ++ + +* + + peak 8085 QG2 VAL 14 - HA PHE 104 Upper QG2 VAL 76 - H TRP 80 3.22 20 0.39 0.51 +++++++*++++++++++++ peak 8154 QG2 VAL 76 - H GLU 101 HB2 PHE 10 - QG1 VAL 25 Upper QG2 VAL 76 - HA PHE 99 4.82 12 0.06 0.18 +++ + + + + ++ * ++ peak 10167 HG2 LYS 98 - HA PHE 99 Upper HA ILE 77 - QD1 ILE 77 3.76 20 0.08 0.13 +++*++++++++++++++++ peak 2424 Upper HB2 ASN 78 - HD22 ASN 78 3.76 6 0.05 0.22 ++ + +*+ peak 7130 Upper HD21 ASN 78 - H PHE 79 5.13 14 0.06 0.17 ++++++++ ++ ++*+ peak 9994 Upper H PHE 79 - QD PHE 79 3.94 20 0.17 0.25 +++++++++++++++++*++ peak 7147 Upper HB2 PHE 79 - QD2 LEU 83 2.79 7 0.02 0.06 * + + ++ ++ peak 10929 HA TRP 80 - QD2 LEU 83 QG2 ILE 23 - QG1 VAL 76 QG1 VAL 76 - QG2 VAL 102 Upper QE PHE 79 - HD3 LYS 98 3.85 8 0.03 0.15 * ++ + +++ + peak 10148 HD3 LYS 98 - QD PHE 99 Upper H ASP 82 - HB2 ASP 82 3.08 6 0.02 0.08 + * +++ + peak 10375 Upper HB3 ASP 82 - QD2 LEU 83 4.13 13 0.04 0.12 ++ ++ +++ + + +*++ peak 10247 Upper HA LEU 83 - HB2 LYS 88 3.05 6 0.11 0.44 ++ * + + + peak 8439 HA ALA 64 - QD1 ILE 67 Upper HG LEU 83 - HB3 LYS 88 2.96 9 0.01 0.04 + ++ + +++ + * peak 3418 HB3 LYS 88 - HG3 LYS 88 Upper HG LEU 83 - H GLN 89 4.65 9 0.03 0.13 ++ ++ ++ * + + peak 7571 HG3 LYS 88 - H GLN 89 Upper QD1 LEU 83 - HE21 GLN 86 3.07 6 0.02 0.10 + + + + + * peak 10303 QD2 LEU 83 - HE21 GLN 86 QG2 VAL 14 - QG2 VAL 102 Upper QD1 LEU 83 - H LYS 88 3.29 6 0.04 0.23 + + * + + + peak 9915 QD2 LEU 83 - H LYS 88 HZ3 TRP 16 - QG1 VAL 76 Upper QD2 LEU 83 - HB2 GLN 86 2.93 10 0.05 0.23 + +++ ++ * + ++ peak 8762 QD2 LEU 83 - HG2 GLN 86 QD2 LEU 83 - HG2 GLN 89 QG2 ILE 11 - QD1 ILE 28 Upper QD2 LEU 83 - HE2 LYS 88 3.01 14 0.12 0.40 + ++ ++ ++ ++*+++ + peak 8191 QD2 LEU 83 - HE3 LYS 88 QG1 VAL 29 - HB3 SER 34 Upper HA GLN 86 - HG3 GLN 86 3.24 16 0.14 0.33 ++++++++ ++ *+ + +++ peak 3330 Upper HA GLN 86 - HE22 GLN 86 4.91 19 0.17 0.31 +++++++*++++++++ +++ peak 7515 Upper HA GLN 86 - HB2 ASN 87 2.79 20 0.07 0.08 +++++++++++++++++*++ peak 3378 HA ASN 87 - HB2 ASN 87 Upper HB3 GLN 86 - HB3 LYS 88 3.31 14 0.32 0.62 ++ + +* +++++++ + + peak 9803 HA PHE 10 - QG1 VAL 69 Upper HB3 GLN 86 - HB3 LYS 88 3.70 14 0.22 0.45 ++ + ++ +*+++++ + + peak 10853 QE PHE 40 - HB2 GLU 54 HB2 GLN 72 - QE PHE 99 QE PHE 99 - HB3 GLU 101 Upper HB3 GLN 86 - HG2 LYS 88 3.41 9 0.04 0.26 ++ + + ++ +*+ peak 10911 QG1 VAL 25 - QD2 LEU 51 QG2 THR 37 - QD2 LEU 51 Upper HG2 GLN 86 - H ASN 87 4.51 20 0.43 0.59 ++++++++++++++++*+++ peak 3360 Upper HG3 GLN 86 - HE21 GLN 86 3.25 20 0.27 0.31 ++++++++++++++++*+++ peak 7511 Upper HG3 GLN 86 - H ASN 87 4.54 8 0.05 0.23 ++ ++ + + *+ peak 3369 Upper H ASN 87 - HB3 ASN 87 3.43 20 0.66 0.66 +*++++++++++++++++++ peak 3384 Upper H ASN 87 - HD21 ASN 87 4.94 20 0.18 0.20 +++++++++++*++++++++ peak 7537 Upper H ASN 87 - H LYS 88 2.60 19 0.05 0.09 +++++ +++++++++++++* peak 7549 Upper HA ASN 87 - H LYS 88 2.88 20 0.25 0.28 +++++++*++++++++++++ peak 3376 Upper HA ASN 87 - HA LYS 88 4.06 20 0.69 0.78 ++++++++++++++++*+++ peak 10672 Upper HB2 ASN 87 - H LYS 88 3.44 20 0.51 0.56 +++++++++++++++++++* peak 3383 Upper HB3 ASN 87 - HD21 ASN 87 3.44 20 0.41 0.46 +++++*++++++++++++++ peak 7540 Upper HB3 ASN 87 - H LYS 88 3.63 20 0.47 0.55 +++++++++++++++++++* peak 3390 Upper H LYS 88 - HB3 LYS 88 3.55 13 0.03 0.08 ++ + +* ++++++ + + peak 3413 Upper HA LYS 88 - HD2 LYS 88 4.01 13 0.07 0.19 + +++++ ++ ++ + *+ peak 10673 HA LYS 88 - HD3 LYS 88 Upper HA LYS 88 - HE2 LYS 88 4.22 15 0.13 0.36 +++ ++++*++++ + ++ peak 3480 HA LYS 88 - HE3 LYS 88 Upper HB2 LYS 88 - HG2 LYS 88 2.91 14 0.06 0.10 + ++++++ ++* + +++ peak 3426 Upper HB3 LYS 88 - HE2 LYS 88 3.65 6 0.03 0.24 + + +* + + peak 3482 HB3 LYS 88 - HE3 LYS 88 Upper HG2 LYS 88 - HE2 LYS 88 2.82 7 0.13 0.48 + + ++ + +* peak 3483 HG2 LYS 88 - HE3 LYS 88 Upper HG3 LYS 88 - HE2 LYS 88 2.73 12 0.19 0.58 + ++* + + +++ +++ peak 3484 HG3 LYS 88 - HE3 LYS 88 Upper H GLN 89 - HB3 GLN 89 3.67 7 0.02 0.10 ++ ++ *+ + peak 7578 Upper HB3 GLN 89 - H ILE 90 4.45 9 0.06 0.20 +++ + ++ * + + peak 3516 Upper HB ILE 90 - HG2 GLU 94 2.84 7 0.04 0.15 + + +++* + peak 2611 HB2 GLU 94 - HG2 GLU 94 Upper HA ALA 93 - HG3 GLN 96 4.40 9 0.04 0.24 +++ + + +*+ + peak 9143 H SER 34 - QD1 LEU 36 Upper QB ALA 93 - HB3 GLU 94 4.32 13 0.06 0.41 ++++ +++ + ++ *+ + peak 9474 Upper QB ALA 93 - HG3 GLU 94 3.97 7 0.02 0.14 +++ *+ ++ peak 10116 Upper QB ALA 93 - H ALA 95 3.69 10 0.13 0.45 + +++ + ++ *++ peak 8531 H VAL 14 - HB VAL 103 Upper H GLU 94 - HB2 GLU 94 3.28 20 0.30 0.32 ++++++*+++++++++++++ peak 7181 Upper H GLU 94 - H GLN 96 3.69 9 0.03 0.13 ++ + *+ ++ + + peak 9943 HA GLN 72 - HG3 GLU 75 Upper H GLU 94 - H GLN 96 2.74 17 0.14 0.30 *+++++ +++ +++++++ + peak 11169 QD2 LEU 51 - QG2 VAL 69 Upper HA GLU 94 - HG2 GLU 94 3.10 20 0.13 0.49 ++++++++++++++++*+++ peak 2610 Upper HG2 GLU 94 - H ALA 95 4.36 10 0.03 0.10 +++ * + ++ +++ peak 2615 Upper HG3 GLU 94 - H ALA 95 4.78 19 0.10 0.19 +++++++++*++++++ +++ peak 2622 Upper HA PHE 99 - HB2 PRO 100 4.83 20 0.12 0.21 +++++++*++++++++++++ peak 8583 Upper HA PHE 99 - HG2 PRO 100 3.53 20 0.24 0.26 +++++++*++++++++++++ peak 10186 HA PHE 99 - HG3 PRO 100 Upper HB3 PHE 99 - HD2 PRO 100 4.26 20 0.32 0.52 +++++++*++++++++++++ peak 10191 Upper QD PHE 99 - HG2 PRO 100 5.08 12 0.06 0.23 ++++ * +++ + + + + peak 10180 QD PHE 99 - HG3 PRO 100 Upper HB2 PRO 100 - H GLU 101 2.98 20 0.48 0.50 +++++++++*++++++++++ peak 7264 H GLU 101 - HB2 GLU 101 Upper HB2 PRO 100 - H GLU 101 4.22 20 0.10 0.16 ++*+++++++++++++++++ peak 2811 Upper HB2 PRO 100 - HG2 GLU 101 2.40 8 0.02 0.07 + + + * ++ + + peak 2866 HB2 GLU 101 - HG2 GLU 101 HB2 GLU 101 - HG3 GLU 101 Upper HD2 PRO 100 - H GLU 101 3.81 20 0.08 0.11 ++*+++++++++++++++++ peak 7261 Upper H GLU 101 - HB2 GLU 101 3.62 6 0.02 0.07 + + * + + + peak 2843 Upper H GLU 101 - QG1 VAL 102 5.17 20 0.36 0.42 +++++++++++*++++++++ peak 10203 Upper HA GLU 101 - HG2 GLU 101 2.66 20 0.13 0.17 ++*+++++++++++++++++ peak 2841 HA GLU 101 - HG3 GLU 101 Upper HB2 GLU 101 - HA VAL 102 5.21 13 0.03 0.09 ++*++++ + +++ ++ peak 8172 Upper HB3 GLU 101 - H VAL 102 3.53 14 0.07 0.15 +++++*+ + + +++ ++ peak 2856 Upper HG2 GLU 101 - H VAL 102 3.68 15 0.08 0.16 +++++*+ + + +++ +++ peak 2870 HG3 GLU 101 - H VAL 102 Upper HG2 GLU 101 - QG2 VAL 102 3.69 18 0.07 0.11 +*+++++++++++ +++ ++ peak 10206 HG3 GLU 101 - QG2 VAL 102 Upper HA VAL 102 - QG2 VAL 103 3.81 6 0.02 0.12 + ++ + +* peak 8587 Upper HB VAL 103 - HA PHE 104 4.34 15 0.15 0.36 ++++ +++ ++++ +* ++ peak 10229 Upper HB2 ASN 108 - QD1 LEU 109 4.48 8 0.02 0.13 + + + ++ + * + peak 10734 Upper H LEU 109 - HB3 LEU 109 3.48 7 0.02 0.06 + + +*++ + peak 7351 H LEU 109 - HG LEU 109 Upper H LEU 109 - HG LEU 109 4.02 8 0.04 0.12 ++ + ++*+ + peak 3019 Upper HA LEU 109 - QD1 LEU 109 3.28 18 0.12 0.50 + ++++++++++++++ *++ peak 3001 Upper HA LEU 109 - QD2 LEU 109 2.91 20 0.42 0.49 +++++++*++++++++++++ peak 3028 Upper HB2 LEU 109 - QD2 LEU 109 2.90 18 0.24 0.28 +++++++++++++++* ++ peak 3029 Upper HB3 LEU 109 - QD1 LEU 109 2.94 19 0.18 0.22 +*+++++++++++ ++++++ peak 3017 Upper H GLU 110 - HG2 GLU 110 3.96 8 0.04 0.18 + ++ + + + + * peak 7366 Upper HA GLU 110 - HG2 GLU 110 3.28 7 0.05 0.34 + + + + + * + peak 3047 Upper HB2 GLU 110 - HG2 GLU 110 2.58 10 0.05 0.14 + *+ ++ +++ ++ peak 3066 Upper HB2 GLU 110 - HG3 GLU 110 2.77 20 0.15 0.24 +++++++++++++++++++* peak 3073 Upper HB3 GLU 110 - HG2 GLU 110 2.88 15 0.06 0.13 + +++++++++ + ++ + * peak 3067 VdW CG2 THR 8 - C THR 8 2.90 9 0.14 0.32 ++* + + ++ ++ VdW C SER 9 - CD2 PHE 10 3.10 12 0.19 0.36 + ++ + +++++ +*+ VdW N ILE 11 - CG1 ILE 11 2.85 20 0.23 0.24 ++*+++++++++++++++++ VdW N ILE 11 - O ASP 26 2.75 11 0.23 0.33 + *+++++ ++++ VdW CG1 VAL 14 - C VAL 14 2.90 6 0.15 0.28 + ++ + +* VdW CG1 VAL 25 - C VAL 25 2.90 20 0.25 0.27 +++++*++++++++++++++ VdW CG GLN 27 - C GLN 27 2.90 15 0.22 0.24 + + *+++++ +++++ ++ VdW HG2 GLN 27 - HB3 SER 34 2.00 8 0.12 0.32 + ++ ++ + +* VdW CG2 ILE 28 - CD1 ILE 28 3.00 20 0.31 0.33 ++++++++++*+++++++++ VdW HA SER 34 - CD PRO 35 2.60 10 0.20 0.23 ++ + ++ + * ++ + VdW HA TRP 42 - CA PRO 43 2.60 7 0.14 0.34 + * + + + ++ VdW HA TRP 42 - C PRO 43 2.50 16 0.24 0.28 + ++ ++ ++++ ++++++* VdW CG TRP 42 - C TRP 42 2.90 11 0.19 0.26 ++ ++ +++ + * ++ VdW CD1 TRP 42 - C TRP 42 3.10 15 0.24 0.35 ++ +++ +*+ ++ +++ ++ VdW O PRO 43 - C ARG 44 2.80 19 0.29 0.43 ++++++ ++++++++++*++ VdW O ALA 45 - C ASP 46 2.80 6 0.10 0.29 +* + ++ + VdW HB2 LYS 58 - CG1 ILE 61 2.60 9 0.20 0.40 +++ +++ + * + VdW CA ILE 61 - CD1 ILE 61 3.00 7 0.09 0.26 +++* + + + VdW CG2 ILE 61 - C ILE 61 2.90 11 0.15 0.32 ++++ + + + ++*+ VdW CG2 ILE 61 - H ALA 62 2.55 9 0.14 0.41 +++ +++ + + * VdW O GLU 63 - HG12 ILE 67 2.30 15 0.23 0.36 ++++*++ + + +++ +++ VdW H GLN 72 - HG2 GLN 72 1.95 6 0.10 0.24 + + * + ++ VdW HA PHE 99 - CD PRO 100 2.60 20 0.28 0.30 +++++++++++++++*++++ Angle PSI SER 9 88.20 179.60 20 10.35 13.54 ++++++*+++++++++++++ Angle PSI ILE 11 106.60 165.30 20 12.32 14.74 ++++++++*+++++++++++ Angle PSI ILE 28 94.50 144.50 19 7.09 9.07 +++*++++++++++++ +++ Angle PHI HIS 59 -83.50 -28.90 9 5.25 11.65 ++* +++ + + + Angle PSI HIS 59 -67.30 -2.40 9 4.61 6.40 +++ * + ++ ++ 616 violated distance restraints. 23 violated van der Waals restraints. 5 violated angle restraints. RMSDs for residues 8..80: Average backbone RMSD to mean : 0.40 +/- 0.07 A (0.31..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.91 +/- 0.08 A (0.78..1.11 A; 20 structures)