Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 53.57 482 0.0648 1.07 31 29.5 0.64 2 1.9660 13.04 4 1.5533 9.28 2 54.24 489 0.0641 1.02 32 31.5 0.64 4 1.8901 11.45 7 2.1695 15.70 3 54.22 481 0.0651 1.13 32 30.9 0.64 2 1.7258 11.22 4 1.3389 6.57 4 54.23 488 0.0642 1.07 29 32.1 0.64 4 2.1026 11.30 5 2.0284 15.76 5 54.50 479 0.0648 1.09 32 30.1 0.64 3 2.1368 12.54 6 2.1468 15.77 6 54.69 494 0.0646 1.14 32 31.4 0.64 3 1.8420 11.42 4 1.9844 14.88 7 54.86 490 0.0649 1.03 27 30.8 0.64 3 1.9374 11.68 6 2.1869 14.82 8 54.89 498 0.0642 1.04 32 32.1 0.64 4 1.9771 11.12 5 2.1711 15.63 9 54.91 486 0.0649 1.06 30 30.5 0.64 3 2.1266 12.11 7 2.2153 15.47 10 54.95 481 0.0645 1.04 30 31.9 0.64 3 1.9959 13.11 7 2.2646 16.29 11 54.91 489 0.0645 1.02 33 31.9 0.64 4 2.0956 13.58 6 2.2596 15.64 12 55.05 481 0.0645 1.02 38 31.6 0.64 4 2.1260 10.27 6 2.1178 15.47 13 55.18 488 0.0643 1.05 34 32.1 0.64 3 2.0210 10.71 5 2.1600 15.89 14 55.12 496 0.0645 0.96 36 31.8 0.64 5 2.6549 13.87 4 2.1027 14.71 15 55.16 482 0.0648 1.03 35 30.9 0.64 4 1.9800 9.60 4 2.0640 15.34 16 55.15 486 0.0647 1.03 33 32.3 0.64 2 1.8594 13.29 6 2.1535 15.84 17 55.19 503 0.0650 1.05 30 31.3 0.64 3 2.0793 12.77 6 2.1939 15.51 18 55.39 489 0.0650 1.08 33 31.6 0.64 5 2.2296 11.96 5 2.0232 15.60 19 55.39 500 0.0650 1.03 31 31.4 0.64 1 1.7999 13.04 6 2.1659 15.42 20 55.35 493 0.0648 1.03 32 31.4 0.64 3 2.0975 12.90 6 2.2543 14.73 Ave 54.85 489 0.0647 1.05 32 31.4 0.64 3 2.0322 12.05 5 2.0777 14.72 +/- 0.46 7 0.0003 0.04 2 0.7 0.00 1 0.1904 1.13 1 0.2262 2.34 Min 53.57 479 0.0641 0.96 27 29.5 0.64 1 1.7258 9.60 4 1.3389 6.57 Max 55.39 503 0.0651 1.14 38 32.3 0.64 5 2.6549 13.87 7 2.2646 16.29 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB2 ASN 13 - QD PHE 97 4.20 19 0.08 0.44 + ++++++++++++++*+++ peak 4505 Upper HB3 ASN 13 - HB THR 15 4.92 6 0.02 0.15 * ++ + + + peak 4872 HA3 GLY 22 - HB3 ASN 24 HA GLU 23 - HB3 ASN 24 Upper HD21 ASN 13 - QD PHE 97 4.03 12 0.03 0.10 +*+++ +++++ + + peak 4507 Upper HD22 ASN 13 - HA THR 99 5.08 6 0.02 0.10 + ++ +* + peak 7131 Upper H ASN 14 - HB THR 15 4.56 8 0.02 0.05 +++ * + + + + peak 4538 Upper HB2 ASN 14 - HB2 PHE 70 4.04 20 0.18 0.31 ++++++++++++++*+++++ peak 7118 Upper HB3 ASN 14 - H PHE 70 4.43 19 0.12 0.25 +++++++++++++*+++++ peak 6220 Upper HB3 ASN 14 - HG3 PRO 73 4.35 20 0.31 0.37 +++++++++++++++++*++ peak 4533 Upper H THR 15 - QD PHE 97 4.76 9 0.03 0.13 + ++++ + + *+ peak 4540 Upper H THR 15 - QB ALA 98 4.25 13 0.03 0.06 + ++ + + + ++ ++ ++* peak 4562 Upper HA THR 15 - QG2 THR 67 4.47 20 0.46 0.55 ++*+++++++++++++++++ peak 6082 Upper QG2 THR 15 - HA PHE 17 4.36 13 0.03 0.09 + ++ + ++++ * +++ + peak 4550 Upper QG2 THR 15 - QG1 VAL 68 4.25 20 0.18 0.25 +++++++++++++*++++++ peak 6136 Upper QG2 THR 15 - QG2 VAL 68 4.25 20 0.30 0.39 +++++++++++++*++++++ peak 6127 Upper QG2 THR 15 - H PHE 70 4.35 12 0.03 0.10 +++ +++ ++ ++ * + peak 6222 Upper QG2 THR 15 - H ALA 98 4.14 20 0.08 0.13 +++++++++++*++++++++ peak 7012 Upper H ILE 16 - HG12 ILE 16 3.22 11 0.03 0.08 *++++ + ++ ++ + peak 621 H ILE 16 - QB ALA 98 Upper H ILE 16 - QD1 ILE 16 3.74 6 0.04 0.20 *+ ++ + + peak 623 Upper H ILE 16 - QG2 VAL 18 4.72 14 0.06 0.17 ++*+ ++ ++ ++++++ peak 4573 Upper H ILE 16 - HA SER 69 3.64 20 0.27 0.35 ++++++++++++++++++*+ peak 4561 Upper H ILE 16 - H PHE 70 4.47 14 0.06 0.15 ++ ++++ + + +++++* peak 6216 Upper HA ILE 16 - QG1 VAL 95 4.30 13 0.04 0.13 ++++ ++++ *++++ peak 6888 Upper HA ILE 16 - H SER 96 4.24 20 0.30 0.36 +++++++++++++++*++++ peak 6935 Upper HB ILE 16 - H VAL 68 5.26 6 0.02 0.09 + +* + ++ peak 6143 Upper QG2 ILE 16 - H PHE 17 3.85 19 0.12 0.23 ++*++++++++++ ++++++ peak 28 Upper QG2 ILE 16 - QG2 VAL 18 3.86 20 0.54 0.61 ++++++++*+++++++++++ peak 4587 Upper QG2 ILE 16 - H VAL 68 4.19 10 0.04 0.17 + *++++ ++++ peak 6113 QG1 VAL 30 - H VAL 68 Upper QG2 ILE 16 - H ILE 80 3.16 18 0.06 0.15 + ++++*+++++++ +++++ peak 957 H ILE 80 - QG2 ILE 80 Upper HG13 ILE 16 - H PHE 17 4.54 14 0.07 0.18 +++++ ++ ++ +++ +* peak 30 Upper HG13 ILE 16 - QG1 VAL 68 4.00 6 0.07 0.31 ++ *+ + + peak 6135 Upper QD1 ILE 16 - H PHE 17 4.59 19 0.16 0.24 ++*++ ++++++++++++++ peak 31 Upper HA PHE 17 - HB VAL 18 4.43 20 0.27 0.36 +++++++++++++++++++* peak 4664 Upper HA PHE 17 - H ALA 66 4.48 16 0.09 0.18 + +++++++++++ *+++ peak 6051 Upper HB2 PHE 17 - HA THR 67 5.44 9 0.04 0.16 + +++* ++++ peak 6086 Upper HB3 PHE 17 - H VAL 18 4.38 17 0.06 0.11 + ++ *++++++++++++ + peak 35 Upper HB3 PHE 17 - H SER 96 4.86 19 0.13 0.32 +++++++++++++* +++++ peak 6937 Upper QD PHE 17 - HZ PHE 17 3.35 20 0.45 0.45 ++++++++++++*+++++++ peak 4538 Upper H VAL 18 - QG1 VAL 18 3.70 20 0.11 0.13 +++++++++++++++++++* peak 635 Upper H VAL 18 - H GLN 19 3.95 20 0.25 0.31 +++++*++++++++++++++ peak 40 H GLN 19 - H ALA 66 Upper H VAL 18 - HB THR 67 5.03 17 0.19 0.40 ++*+++++ +++++++++ peak 6056 Upper H VAL 18 - H VAL 68 4.62 8 0.03 0.11 + +++*+ ++ peak 6167 Upper H VAL 18 - QB ALA 98 5.03 19 0.10 0.13 *+++++++ +++++++++++ peak 4710 Upper HB VAL 18 - H GLN 19 3.50 10 0.07 0.20 + +++ + *+ + ++ peak 642 H GLN 19 - HG3 GLN 19 Upper QG1 VAL 18 - QE PHE 88 4.53 20 0.17 0.34 ++++*+++++++++++++++ peak 4697 Upper QG2 VAL 18 - H GLN 19 3.60 20 0.36 0.44 +++++++++++++++++++* peak 44 Upper QG2 VAL 18 - H ALA 66 4.50 20 0.17 0.28 +++++++++++++++++*++ peak 6033 Upper H GLN 19 - QD1 LEU 21 4.86 10 0.04 0.14 ++++ * ++ + + + peak 4728 Upper H GLN 19 - HB3 LYS 94 3.82 13 0.14 0.37 *++ +++ ++++ + ++ peak 4731 Upper H GLN 19 - H SER 96 4.80 20 0.31 0.42 +++*++++++++++++++++ peak 6936 Upper HA GLN 19 - HE21 GLN 19 4.56 19 0.30 0.47 +++++ ++++*+++++++++ peak 540 Upper HB2 GLN 19 - H ALA 66 4.48 8 0.08 0.31 +++ + * + ++ peak 306 HG3 GLU 65 - H ALA 66 Upper HB2 GLN 19 - HB2 LYS 94 4.32 17 0.12 0.27 ++++ ++++*+++++++ + peak 6865 Upper HB3 GLN 19 - H GLY 20 3.88 11 0.06 0.24 ++*+ +++ + + ++ peak 48 Upper HG2 GLN 19 - HE21 GLN 19 3.63 15 0.22 0.38 +++ + +++ +++++ ++* peak 543 HE21 GLN 19 - HB2 GLU 65 Upper HG2 GLN 19 - H GLY 20 4.27 12 0.21 0.43 ++* +++ ++++ + + peak 49 H GLY 20 - HB2 GLU 65 Upper HG2 GLN 19 - HB3 LYS 94 4.93 12 0.13 0.43 +++++ + +* + +++ peak 4734 Upper HG3 GLN 19 - HE21 GLN 19 3.91 7 0.05 0.18 ++ ++ + + * peak 544 Upper H GLY 20 - QD1 LEU 21 4.74 15 0.10 0.40 ++++ + + +++++++ + * peak 4750 Upper H GLY 20 - H GLY 22 4.38 12 0.09 0.17 ++ *+ +++ ++ + + + peak 4846 Upper HA2 GLY 20 - HB2 ASN 91 5.23 11 0.07 0.20 + ++ + + +++++* peak 4755 Upper HA2 GLY 20 - HB ILE 93 4.82 8 0.09 0.33 ++ + + + * + + peak 4757 Upper HA2 GLY 20 - H LYS 94 4.62 8 0.17 0.53 ++ + + * + + + peak 6859 Upper HA3 GLY 20 - H GLY 22 4.48 19 0.09 0.16 +++++ *+++++++++++++ peak 4769 Upper HA3 GLY 20 - HA ILE 93 3.71 12 0.09 0.21 ++ +* +++ ++ + + + peak 4766 Upper HA3 GLY 20 - H LYS 94 4.39 12 0.30 0.57 ++ ++ ++* ++ + + + peak 4771 Upper HA LEU 21 - QD1 LEU 21 3.85 20 0.07 0.11 ++++++++++++++++++*+ peak 1474 Upper HA LEU 21 - H GLY 22 3.26 20 0.29 0.31 +++++*++++++++++++++ peak 57 Upper HB2 LEU 21 - HA3 GLY 64 3.94 7 0.03 0.16 ++ * + + + + peak 5988 Upper HG LEU 21 - H GLY 22 3.81 20 0.29 0.39 +++++*++++++++++++++ peak 60 Upper HG LEU 21 - QG2 VAL 25 3.69 20 0.18 0.25 +++++++++++*++++++++ peak 4817 HG LEU 21 - QG2 VAL 30 Upper HG LEU 21 - HA3 GLY 64 4.76 9 0.03 0.11 *+ + ++ ++ + + peak 6656 HA3 GLY 85 - QG2 VAL 95 Upper QD1 LEU 21 - QG2 ILE 51 3.87 10 0.04 0.14 ++ + ++* + + ++ peak 4823 QD1 LEU 21 - QG2 ILE 93 Upper QD1 LEU 21 - HA3 GLY 64 4.87 11 0.08 0.25 +++ ++ +++ * + + peak 5996 Upper QD2 LEU 21 - H GLY 22 4.24 20 0.31 0.42 +++++++++++++++++++* peak 61 Upper QD2 LEU 21 - QG1 VAL 25 3.76 20 0.21 0.29 +++++++*++++++++++++ peak 4912 Upper QD2 LEU 21 - HA2 GLY 64 5.40 10 0.03 0.07 ++ + +++ ++ + * peak 5994 Upper QD2 LEU 21 - HA3 GLY 64 5.43 20 0.54 0.74 ++++++++++++++++++*+ peak 5997 Upper QD2 LEU 21 - H PHE 88 5.14 19 0.12 0.31 ++++++ ++++++++*++++ peak 6712 Upper H GLY 22 - H GLU 23 3.82 20 0.46 0.54 ++++++*+++++++++++++ peak 1074 Upper H GLY 22 - HD22 ASN 91 5.89 7 0.01 0.08 + * ++++ + peak 6782 Upper HA2 GLY 22 - HB3 GLU 23 4.90 14 0.16 0.29 ++ *++ +++ ++ +++ + peak 4856 HB3 GLU 23 - HA2 GLY 64 Upper HA2 GLY 22 - HD22 ASN 91 4.66 8 0.03 0.11 *+ +++ + ++ peak 6770 Upper H GLU 23 - HB2 GLU 23 3.11 6 0.15 0.49 + + + * + + peak 660 Upper H GLU 23 - HB3 GLU 23 3.22 14 0.25 0.38 ++ +++ +++ ++ *++ + peak 661 Upper H GLU 23 - QG1 VAL 25 4.71 20 0.20 0.31 +++++++++++++++++++* peak 4859 Upper HA GLU 23 - HG2 GLU 23 3.66 6 0.02 0.07 + + * + + + peak 1505 Upper HA GLU 23 - HG3 GLU 23 3.71 6 0.02 0.08 * + + + + + peak 1511 Upper HB3 GLU 23 - HG2 GLU 23 2.95 6 0.02 0.06 * + + + + + peak 1507 Upper HB3 GLU 23 - H ASN 24 4.50 7 0.02 0.07 + + +* + + + peak 69 Upper HG2 GLU 23 - HB2 LEU 62 4.68 10 0.03 0.12 ++ +++ *+ + + + peak 4864 Upper H ASN 24 - HB3 ASN 24 3.58 9 0.06 0.23 * ++ + + + +++ peak 667 Upper HA ASN 24 - QD2 LEU 62 4.93 20 0.23 0.38 *+++++++++++++++++++ peak 5961 Upper HB2 ASN 24 - H VAL 25 4.20 17 0.12 0.38 +++++++++* +++ ++++ peak 74 Upper HB3 ASN 24 - H VAL 25 4.30 17 0.10 0.28 ++++++ +*+ ++++++++ peak 75 Upper H VAL 25 - HB VAL 25 2.89 13 0.06 0.20 + ++*+ + ++++++ + peak 672 Upper H VAL 25 - QG2 VAL 25 3.55 20 0.23 0.28 *+++++++++++++++++++ peak 1549 Upper H VAL 25 - H THR 26 4.28 20 0.29 0.35 +++++++++*++++++++++ peak 78 Upper H VAL 25 - QD2 LEU 53 5.10 8 0.02 0.11 ++ *++ ++ + peak 5786 Upper HA VAL 25 - QG2 THR 26 3.85 20 0.30 0.36 ++++*+++++++++++++++ peak 4896 Upper HB VAL 25 - H THR 26 3.41 20 0.39 0.44 *+++++++++++++++++++ peak 80 Upper HB VAL 25 - HB2 SER 29 5.13 13 0.06 0.14 + ++ ++ + + *+++++ peak 5028 Upper HB VAL 25 - QD1 LEU 53 4.60 20 0.13 0.20 ++++++*+++++++++++++ peak 5808 Upper HB VAL 25 - HA3 GLY 64 5.06 8 0.05 0.18 ++ + * + + ++ peak 5985 HA3 GLY 64 - HB2 GLU 65 Upper QG1 VAL 25 - HA3 GLY 64 4.23 20 0.17 0.26 +*++++++++++++++++++ peak 4906 Upper QG1 VAL 25 - QE PHE 88 3.78 13 0.07 0.18 + ++ + +*++++ + ++ peak 4878 Upper QG2 VAL 25 - HB2 SER 89 4.86 20 0.22 0.37 +++++*++++++++++++++ peak 6726 Upper H THR 26 - HB THR 26 3.54 20 0.10 0.13 ++++++++*+++++++++++ peak 677 Upper H THR 26 - QG2 THR 26 3.36 19 0.06 0.09 +++++ ++++++++++++*+ peak 678 Upper HA THR 26 - HB THR 26 2.41 20 0.26 0.28 ++++*+++++++++++++++ peak 1556 Upper QG2 THR 26 - H GLU 28 3.84 20 0.57 0.64 +++++++++++++++*++++ peak 4987 Upper QG2 THR 26 - H SER 29 4.16 20 0.27 0.35 +++++++++++*++++++++ peak 5022 Upper QG2 THR 26 - HB2 SER 29 4.64 7 0.01 0.05 +++++ + * peak 4922 Upper QG2 THR 26 - HB3 SER 29 5.33 9 0.10 0.27 + ++ + +++* + peak 5034 Upper H ILE 27 - QG2 ILE 27 3.27 20 0.15 0.17 +++++++++++++++++++* peak 685 H ILE 27 - QD1 ILE 27 Upper HA ILE 27 - H ALA 31 4.09 16 0.04 0.08 ++ +++*+++ + ++++++ peak 1148 Upper HB ILE 27 - QD1 LEU 53 4.33 6 0.02 0.11 + * + ++ + peak 5807 Upper HB ILE 27 - QD2 LEU 53 4.93 20 0.07 0.15 +++++++++++++*++++++ peak 5806 Upper QG2 ILE 27 - H VAL 30 4.19 20 0.19 0.30 ++++++++*+++++++++++ peak 5039 Upper QG2 ILE 27 - HA GLN 48 4.28 20 0.54 0.72 ++++*+++++++++++++++ peak 4948 Upper QG2 ILE 27 - HG2 GLN 48 4.97 12 0.09 0.21 * + ++++ ++++ ++ peak 5617 QD1 ILE 27 - HG2 GLN 48 Upper QG2 ILE 27 - H MET 50 4.05 20 0.88 1.13 ++*+++++++++++++++++ peak 5658 Upper QG2 ILE 27 - QD2 LEU 53 4.22 20 0.19 0.23 +++++++++*++++++++++ peak 4968 Upper HG12 ILE 27 - H GLU 28 3.83 20 0.54 0.61 +++++*++++++++++++++ peak 91 Upper HG13 ILE 27 - H GLU 28 4.15 20 0.60 0.66 +++*++++++++++++++++ peak 92 Upper QD1 ILE 27 - HB3 PRO 49 4.48 20 0.25 0.56 +++++++*++++++++++++ peak 5638 Upper QD1 ILE 27 - HG2 PRO 49 4.46 10 0.07 0.16 * + +++ + ++ ++ peak 4983 Upper QD1 ILE 27 - HD2 PRO 49 5.01 20 0.25 0.36 +++++*++++++++++++++ peak 4952 Upper H GLU 28 - HB3 GLU 28 3.13 20 0.45 0.46 ++++++*+++++++++++++ peak 689 Upper HA GLU 28 - HG3 GLU 28 3.54 9 0.02 0.06 + *+ + +++++ peak 1633 Upper HB3 GLU 28 - H SER 29 3.53 20 0.21 0.26 ++++++++++*+++++++++ peak 97 Upper HG2 GLU 28 - H SER 29 4.13 18 0.40 0.50 ++* ++ +++++++++++++ peak 98 Upper HG3 GLU 28 - QB ALA 31 4.88 18 0.34 0.41 +++ ++ ++*++++++++++ peak 5005 Upper H SER 29 - HB3 SER 29 3.52 9 0.03 0.07 * ++ + ++++ + peak 695 Upper H SER 29 - HB VAL 30 5.02 20 0.14 0.25 +++++++++++*++++++++ peak 5072 Upper H SER 29 - QG2 VAL 30 3.79 20 0.25 0.30 ++++++++++++++++++*+ peak 5024 Upper HA SER 29 - H ASP 32 3.52 20 0.21 0.28 ++++++++*+++++++++++ peak 1152 Upper HA SER 29 - HB2 ASP 32 3.42 20 0.15 0.26 ++++++++*+++++++++++ peak 4418 Upper HA SER 29 - HB3 ASP 32 3.54 20 0.14 0.20 ++++++++*+++++++++++ peak 4421 Upper HB3 SER 29 - HZ PHE 88 3.88 9 0.04 0.19 *+++ + + +++ peak 5018 Upper H VAL 30 - QB ALA 31 3.85 20 0.07 0.10 ++++*+++++++++++++++ peak 5036 Upper H VAL 30 - QG2 ILE 51 4.04 20 0.32 0.37 ++++++++++*+++++++++ peak 5037 Upper H VAL 30 - QG2 VAL 68 4.84 20 0.34 0.45 ++++++++*+++++++++++ peak 5103 Upper HB VAL 30 - H ASP 32 4.64 20 0.38 0.41 +++++++++++*++++++++ peak 5113 Upper HB VAL 30 - QD1 LEU 53 5.26 17 0.09 0.18 ++ ++++++++++ +++ *+ peak 5809 Upper QG1 VAL 30 - H ALA 31 2.95 20 0.46 0.48 +++++++++++*++++++++ peak 108 QG2 VAL 30 - H ALA 31 Upper QG1 VAL 30 - H ASP 32 3.99 19 0.06 0.12 +++*++++ +++++++++++ peak 5116 H ASP 32 - QD1 ILE 51 Upper QG1 VAL 30 - H TYR 33 4.37 15 0.04 0.09 +++++ * +++++ ++++ peak 5164 H TYR 33 - QD1 ILE 51 Upper QG1 VAL 30 - HB2 TYR 33 4.62 18 0.08 0.12 ++++++++ ++ ++++*+++ peak 5169 QG2 VAL 30 - HB2 TYR 33 Upper QG1 VAL 30 - H PHE 34 3.85 20 0.31 0.36 ++*+++++++++++++++++ peak 5192 Upper QG1 VAL 30 - H ASN 52 4.14 20 0.22 0.26 ++++++++++++*+++++++ peak 7218 QD1 ILE 51 - H ASN 52 Upper QG1 VAL 30 - H THR 67 4.59 20 0.41 0.50 ++++*+++++++++++++++ peak 6100 Upper H ALA 31 - H PHE 34 4.79 20 0.15 0.20 +++++*++++++++++++++ peak 5180 Upper H ALA 31 - QD1 ILE 40 3.79 19 0.05 0.08 *+++++++ +++++++++++ peak 5082 H ALA 31 - QG2 ILE 51 Upper HA ALA 31 - HB2 PHE 34 5.08 20 0.11 0.17 ++++++++*+++++++++++ peak 4432 Upper HA ALA 31 - H LYS 35 4.35 18 0.05 0.09 ++*+++++ ++++++++ ++ peak 4436 Upper QB ALA 31 - H ASP 32 2.78 20 0.21 0.24 ++++++++++++++++*+++ peak 111 Upper QB ALA 31 - HB3 ASP 32 4.72 20 0.45 0.48 +++++++++++++++*++++ peak 5127 Upper QB ALA 31 - H TYR 33 4.55 18 0.07 0.11 +++ ++*+ +++++++++++ peak 5163 Upper QB ALA 31 - H PHE 34 4.81 20 0.18 0.21 +++++++++++++++++*++ peak 5191 Upper QB ALA 31 - HA ILE 40 4.49 18 0.37 0.45 +++++++++++ + +++*++ peak 5431 HA ILE 40 - HB2 LYS 41 Upper HA ASP 32 - H PHE 34 3.60 20 0.85 0.88 ++++++++++++++++*+++ peak 4437 Upper HA ASP 32 - HG3 LYS 35 4.20 17 0.03 0.06 ++*++++++++++++ ++ peak 5121 Upper HA ASP 32 - HE2 LYS 35 3.30 6 0.01 0.06 + + + + +* peak 7157 HA ASP 32 - HE3 LYS 35 HB THR 59 - HE3 LYS 61 Upper HA ASP 32 - HE2 LYS 35 3.64 8 0.06 0.17 + + + + + +* + peak 5134 HA ASP 32 - HE3 LYS 35 Upper HB2 ASP 32 - H TYR 33 3.45 20 0.14 0.21 ++++++++*+++++++++++ peak 114 Upper HB2 ASP 32 - HD2 LYS 35 5.15 12 0.12 0.23 + * ++ ++ ++ ++++ peak 5123 Upper HB3 ASP 32 - HD2 LYS 35 4.65 20 0.22 0.33 ++++++++++*+++++++++ peak 5126 Upper HB3 ASP 32 - HE2 LYS 35 4.66 12 0.07 0.18 + + +* ++ ++ ++++ peak 5133 Upper H TYR 33 - QD TYR 33 3.87 16 0.05 0.09 + +++*+ ++ ++++++++ peak 4660 QD TYR 33 - QD PHE 83 Upper H TYR 33 - QD TYR 33 4.00 20 0.17 0.18 ++++++++++*+++++++++ peak 715 Upper HA TYR 33 - QE TYR 33 4.54 6 0.04 0.34 *+ + ++ + peak 1694 Upper HA TYR 33 - H GLN 36 4.31 20 0.16 0.22 ++++++++*+++++++++++ peak 1171 Upper HA TYR 33 - HE21 GLN 36 4.63 16 0.05 0.08 +++ * ++++ ++++++++ peak 5263 Upper HA TYR 33 - HZ PHE 83 4.74 18 0.14 0.25 ++++++*+ ++ ++++++++ peak 5140 HA TYR 33 - QE PHE 88 Upper HB2 TYR 33 - H PHE 34 3.66 20 0.32 0.34 ++++++++++++++++*+++ peak 118 Upper QD TYR 33 - H PHE 34 3.85 17 0.10 0.18 *+++++++ ++ ++++ +++ peak 123 Upper QE TYR 33 - HZ PHE 83 3.67 20 0.39 0.52 *+++++++++++++++++++ peak 4841 Upper QE TYR 33 - HA PHE 88 3.87 13 0.13 0.30 +*++ + + ++ ++++ + peak 4666 Upper H PHE 34 - HB2 PHE 34 3.41 20 0.19 0.21 *+++++++++++++++++++ peak 718 Upper H PHE 34 - QE PHE 34 4.47 10 0.03 0.15 ++++ * + + +++ peak 5181 Upper H PHE 34 - HA LYS 35 4.77 9 0.02 0.05 + ++ + ++*++ peak 5183 Upper HA PHE 34 - QG2 ILE 37 4.08 20 0.19 0.26 *+++++++++++++++++++ peak 5194 Upper HA PHE 34 - QD PHE 83 3.90 18 0.26 0.42 + +++++*+++++++++++ peak 7155 Upper HB2 PHE 34 - QD1 ILE 37 4.94 20 0.75 0.82 *+++++++++++++++++++ peak 5276 Upper QE PHE 34 - HZ PHE 70 3.35 20 0.47 0.52 ++*+++++++++++++++++ peak 4846 Upper QE PHE 34 - H PHE 83 4.95 13 0.04 0.15 ++*++ ++ + + ++ ++ peak 6590 Upper H LYS 35 - HB3 LYS 35 3.27 20 0.22 0.23 +++++++*++++++++++++ peak 727 Upper H LYS 35 - HG3 LYS 35 3.60 20 0.50 0.59 +++++++++++++++++*++ peak 729 Upper H LYS 35 - HD2 LYS 35 4.74 12 0.14 0.29 + + ++ ++ ++ ++*+ peak 1834 Upper H LYS 35 - HE2 LYS 35 4.55 8 0.13 0.37 + + * + + ++ + peak 1864 H LYS 35 - HE3 LYS 35 Upper HA LYS 35 - HD2 LYS 35 5.23 12 0.16 0.27 + + ++ ++ *+ ++++ peak 1835 Upper HA LYS 35 - H ILE 37 4.01 20 0.14 0.16 *+++++++++++++++++++ peak 5293 Upper HA LYS 35 - QG2 ILE 39 4.86 20 0.62 0.66 +++++++++++*++++++++ peak 5375 Upper HA LYS 35 - HG12 ILE 40 4.73 19 0.31 0.39 ++++++++*++++++++ ++ peak 5420 Upper HB2 LYS 35 - HE2 LYS 35 3.87 8 0.05 0.13 + + * + + ++ + peak 1866 HB2 LYS 35 - HE3 LYS 35 Upper HB2 LYS 35 - H GLN 36 3.05 20 0.54 0.56 ++*+++++++++++++++++ peak 134 Upper HB3 LYS 35 - H GLN 36 3.43 20 0.59 0.67 +++++++++++++++++*++ peak 135 Upper HB3 LYS 35 - HG13 ILE 40 5.37 19 0.11 0.53 +++++++++++ +++++*++ peak 7074 Upper HG3 LYS 35 - QD1 ILE 40 4.72 20 0.37 0.40 +++++++++*++++++++++ peak 5442 Upper H GLN 36 - HB2 GLN 36 3.23 16 0.24 0.31 +++ + ++++ +*++++++ peak 736 Upper H GLN 36 - HG3 GLN 36 3.30 16 0.45 0.59 +++ + ++++ +++++*++ peak 739 Upper H GLN 36 - H GLY 38 4.28 20 0.14 0.17 +++++++++++++++*++++ peak 5256 Upper H GLN 36 - HZ PHE 83 4.24 18 0.10 0.19 ++ ++++++++++ ++++*+ peak 5253 Upper HA GLN 36 - HG2 GLN 36 3.73 20 0.07 0.22 ++++++*+++++++++++++ peak 1878 Upper HA GLN 36 - HG3 GLN 36 3.22 20 0.40 0.43 ++*+++++++++++++++++ peak 1879 Upper HB2 GLN 36 - H ILE 37 3.96 20 0.07 0.11 +++++++++++*++++++++ peak 144 Upper HB2 GLN 36 - QE PHE 83 4.62 8 0.02 0.06 * +++ ++ + + peak 5257 HB2 GLN 36 - HZ PHE 83 Upper HB2 GLN 36 - HZ PHE 83 4.67 20 0.28 0.32 +++++++++++++++*++++ peak 4807 Upper HB3 GLN 36 - H ILE 37 3.63 16 0.09 0.13 +++ + ++++ +*++++++ peak 145 Upper HB3 GLN 36 - HZ PHE 83 4.25 20 0.25 0.31 +++++++++++++++*++++ peak 4806 Upper HG2 GLN 36 - QD1 ILE 37 4.71 18 0.24 0.36 ++++++++++ +++++*++ peak 5279 Upper HE21 GLN 36 - HZ PHE 83 3.87 18 0.05 0.15 +++++++++++*++++ + + peak 4840 Upper H ILE 37 - QG2 ILE 37 3.15 20 0.29 0.36 *+++++++++++++++++++ peak 745 Upper H ILE 37 - HG13 ILE 37 3.66 20 0.32 0.38 +++++++++++++*++++++ peak 747 Upper H ILE 37 - QD1 ILE 37 3.81 20 0.48 0.54 +++++++++++++++++*++ peak 748 Upper H ILE 37 - HA2 GLY 38 4.99 20 0.08 0.11 *+++++++++++++++++++ peak 5333 Upper H ILE 37 - HA3 GLY 38 5.05 20 0.19 0.21 *+++++++++++++++++++ peak 5334 Upper H ILE 37 - QB ALA 79 4.58 17 0.07 0.23 + ++++++++++*+++ ++ peak 5266 Upper QG2 ILE 37 - HG12 ILE 37 3.03 20 0.14 0.16 *+++++++++++++++++++ peak 1932 Upper QG2 ILE 37 - H SER 75 4.98 20 0.17 0.23 +++++++++++++*++++++ peak 6363 Upper QG2 ILE 37 - HA ALA 78 4.71 13 0.04 0.10 + + + +*++ +++ ++ + peak 6451 Upper QG2 ILE 37 - QD PHE 83 4.20 20 0.26 0.36 +++++++++++++++++++* peak 4738 Upper QG2 ILE 37 - HZ PHE 83 3.89 20 0.46 0.56 ++++++++++++++++++*+ peak 4836 Upper HG12 ILE 37 - H GLY 38 4.63 20 0.18 0.21 +++++++++++++++++*++ peak 154 Upper HG12 ILE 37 - H ALA 79 5.14 20 0.22 0.28 +++++*++++++++++++++ peak 5321 Upper HG12 ILE 37 - QB ALA 79 4.06 19 0.10 0.19 +++++++++++++++++*+ peak 5270 Upper HG13 ILE 37 - H GLY 38 4.70 20 0.31 0.34 +++++++++++++++++*++ peak 155 Upper QD1 ILE 37 - H GLY 38 4.39 20 0.09 0.12 ++*+++++++++++++++++ peak 156 Upper QD1 ILE 37 - QE PHE 83 3.61 20 0.16 0.19 +++*++++++++++++++++ peak 5307 Upper QD1 ILE 37 - HZ PHE 83 4.12 13 0.04 0.10 + ++++++ +++++* peak 7201 Upper H GLY 38 - H ILE 39 4.20 20 0.18 0.20 ++++++++++++++++*+++ peak 1090 Upper HA2 GLY 38 - QE PHE 70 4.84 20 0.38 0.44 +++++++++++++*++++++ peak 5328 Upper HA3 GLY 38 - HG13 ILE 39 5.08 20 0.19 0.24 +++++++*++++++++++++ peak 5348 Upper H ILE 39 - QG2 ILE 39 3.25 20 0.17 0.19 ++*+++++++++++++++++ peak 755 H ILE 39 - QD1 ILE 39 Upper H ILE 39 - QG2 ILE 39 3.71 20 0.08 0.09 ++*+++++++++++++++++ peak 1976 Upper H ILE 39 - QD1 ILE 39 3.79 20 0.10 0.14 ++*+++++++++++++++++ peak 1997 Upper H ILE 39 - H ILE 40 4.18 20 0.29 0.40 +++++++++++++++++*++ peak 1091 Upper H ILE 39 - H ASP 72 4.64 20 0.12 0.22 +++++*++++++++++++++ peak 6301 Upper HA ILE 39 - QD1 ILE 39 3.40 20 0.28 0.30 +++++++++++++++*++++ peak 1998 Upper HA ILE 39 - HB ILE 40 4.37 17 0.04 0.09 +++ +++++++++++*++ peak 5412 Upper HA ILE 39 - QG2 ILE 40 4.72 20 0.68 0.72 +++++++++++++++++*++ peak 5414 Upper HA ILE 39 - QD1 ILE 40 4.41 11 0.04 0.30 +++ ++ ++++ + * peak 5427 Upper QG2 ILE 39 - HG12 ILE 39 3.13 20 0.05 0.05 +++++++++*++++++++++ peak 1980 Upper QG2 ILE 39 - HA LYS 41 3.91 20 0.14 0.18 +++++*++++++++++++++ peak 5459 Upper HG12 ILE 39 - H ILE 40 4.63 20 0.67 0.71 ++++++++++++*+++++++ peak 4153 Upper HG12 ILE 39 - HB2 ASP 71 4.69 11 0.07 0.15 + + ++ ++++* ++ peak 6266 Upper HG12 ILE 39 - HB3 ASP 71 5.24 20 0.09 0.23 +++++++++++*++++++++ peak 5357 Upper HG13 ILE 39 - H ILE 40 4.36 19 0.10 0.19 +++++++++++++*+++ ++ peak 4154 Upper HG13 ILE 39 - HB3 ASP 71 5.38 20 0.26 0.36 +++++++++++++*++++++ peak 5358 Upper QD1 ILE 39 - H ILE 40 4.51 20 0.47 0.60 ++++++++++++*+++++++ peak 4155 Upper QD1 ILE 39 - H ASP 71 5.00 20 0.26 0.37 +++++++++++++*++++++ peak 5381 QD1 ILE 39 - H ASP 72 Upper H ILE 40 - QG2 ILE 40 3.36 20 0.31 0.39 +++++++++++++++++*++ peak 2018 Upper H ILE 40 - HG12 ILE 40 3.25 19 0.97 1.09 ++++*++++++++++++ ++ peak 763 Upper HA ILE 40 - QE PHE 70 4.92 19 0.08 0.14 +++++++++++++ +++*++ peak 5384 Upper HB ILE 40 - HG12 ILE 40 2.40 20 0.53 0.56 ++*+++++++++++++++++ peak 2027 Upper HB ILE 40 - H LYS 41 3.76 20 0.45 0.51 +++++++++++++*++++++ peak 4157 Upper QG2 ILE 40 - HG2 PRO 49 3.96 19 0.11 0.25 +++++ +++++++++++*++ peak 5643 Upper QG2 ILE 40 - HD3 PRO 49 4.96 20 0.55 0.68 ++++++++++*+++++++++ peak 5655 Upper QG2 ILE 40 - HB3 MET 50 4.53 20 0.21 0.28 +++++++++++++++++*++ peak 5666 Upper QG2 ILE 40 - HG3 MET 50 5.17 20 0.45 0.58 +++++++++++++++++*++ peak 5670 Upper HG12 ILE 40 - H LYS 41 3.87 20 0.29 0.82 +++++++++++++++++*++ peak 4159 Upper HG13 ILE 40 - H LYS 41 4.09 20 0.19 0.30 ++*+++++++++++++++++ peak 4160 Upper QD1 ILE 40 - HG2 PRO 49 4.69 20 0.49 0.72 ++++++++++++++*+++++ peak 5644 Upper QD1 ILE 40 - QD1 ILE 51 3.02 16 0.07 0.14 +++++++++++ + +* ++ peak 7162 Upper QD1 ILE 40 - HB VAL 68 4.74 14 0.08 0.16 ++ +++++++ + +++* peak 5441 Upper QD1 ILE 40 - HA PHE 70 4.51 20 0.15 0.22 ++*+++++++++++++++++ peak 5429 Upper QD1 ILE 40 - QD PHE 70 4.19 19 0.09 0.16 +++++++++++++ +++*++ peak 5403 Upper QD1 ILE 40 - H ASP 71 4.81 20 0.77 0.90 ++*+++++++++++++++++ peak 5396 Upper H LYS 41 - HB2 LYS 41 3.25 14 0.04 0.09 +++++ +++++ + +* + peak 768 Upper H LYS 41 - HG2 LYS 41 4.03 20 0.49 0.55 +++++*++++++++++++++ peak 770 Upper H LYS 41 - HG3 LYS 41 3.29 20 0.43 0.57 +++++*++++++++++++++ peak 771 Upper H LYS 41 - H THR 42 4.28 20 0.28 0.34 ++++++++*+++++++++++ peak 174 Upper H LYS 41 - HB3 MET 50 5.09 20 0.44 0.56 ++++++++*+++++++++++ peak 5697 Upper H LYS 41 - QD PHE 70 4.77 20 0.20 0.29 ++++++++++++++*+++++ peak 5485 Upper HA LYS 41 - H THR 42 2.67 7 0.02 0.06 + + ++* + + peak 175 Upper HA LYS 41 - HB THR 42 3.95 20 0.18 0.50 +++++*++++++++++++++ peak 5500 Upper HB2 LYS 41 - HG3 LYS 41 2.40 20 0.49 0.59 ++++++++++++*+++++++ peak 2088 Upper HB2 LYS 41 - HD2 LYS 41 3.25 12 0.10 0.18 ++ ++++++++ +* peak 2108 HB2 LYS 41 - HD3 LYS 41 Upper HB2 LYS 41 - H PHE 70 5.13 18 0.86 1.03 ++*++++++++ + ++++++ peak 6235 Upper HB3 LYS 41 - HB THR 42 5.21 19 0.85 1.14 +++++*+++++++ ++++++ peak 7084 Upper HB3 LYS 41 - HA ASP 71 3.50 12 0.08 0.54 ++ ++ + ++* ++ ++ peak 6263 Upper HG2 LYS 41 - HB3 ASP 71 5.54 6 0.02 0.10 + + +++ * peak 7121 Upper HG3 LYS 41 - HE3 LYS 41 3.63 14 0.28 0.47 *+ +++++++++ + ++ peak 2131 Upper HG3 LYS 41 - H THR 42 3.32 6 0.05 0.22 * + ++ ++ peak 179 Upper HD2 LYS 41 - QE MET 50 3.05 14 0.09 0.18 ++ +++++++++ + +* peak 2481 HD3 LYS 41 - QE MET 50 HB2 MET 50 - QE MET 50 Upper HD2 LYS 41 - HB2 ASP 71 5.25 6 0.12 0.46 + + ++ +* peak 6267 HD3 LYS 41 - HB2 ASP 71 Upper HE2 LYS 41 - HA ASP 71 3.72 12 0.04 0.09 ++ ++ +++++ * ++ peak 6259 HE3 LYS 41 - HA ASP 71 Upper HE2 LYS 41 - HA ASP 71 4.16 19 0.23 0.37 ++++*+++++++++++++ + peak 5488 Upper H THR 42 - QG2 THR 42 3.56 20 0.26 0.41 +++++*++++++++++++++ peak 779 Upper HA THR 42 - HB2 ASN 43 4.20 7 0.02 0.12 + + +++ +* peak 5522 HB2 ASN 43 - HB THR 46 Upper HA THR 42 - HB3 ASN 43 3.95 10 0.07 0.24 + + +++ + ++ *+ peak 5523 HB3 ASN 43 - HA MET 50 Upper HB THR 42 - H ASN 43 3.64 20 0.41 0.51 +++++++*++++++++++++ peak 186 Upper HB THR 42 - QE MET 50 4.10 20 0.34 0.48 +++++++++++++*++++++ peak 5691 Upper QG2 THR 42 - HA LYS 44 3.56 19 0.15 0.35 +++++ ++++++*+++++++ peak 5498 Upper QG2 THR 42 - HD3 LYS 44 4.70 18 0.14 0.26 +++++ * ++++++++++++ peak 5493 Upper QG2 THR 42 - HA3 GLY 47 3.56 19 0.24 0.36 +++++*+++++++ ++++++ peak 5499 Upper QG2 THR 42 - HA PRO 49 3.21 18 0.11 0.18 ++*++ +++++++ ++++++ peak 5502 Upper QG2 THR 42 - HB2 PRO 49 4.57 20 0.21 0.29 +++++++*++++++++++++ peak 5495 Upper QG2 THR 42 - HD2 PRO 49 4.00 20 0.39 0.48 +++++++*++++++++++++ peak 5497 Upper H ASN 43 - HA PRO 49 3.63 10 0.04 0.16 +*+ +++ ++ + + peak 5521 Upper H ASN 43 - HG3 MET 50 4.34 9 0.03 0.11 + + +++ * + ++ peak 5524 Upper HB2 ASN 43 - H GLN 48 3.44 7 0.04 0.17 + + +*+ ++ peak 5608 Upper HB2 ASN 43 - HG3 GLN 48 4.45 20 0.48 0.61 ++++++++*+++++++++++ peak 5528 HB2 ASN 43 - HG3 MET 50 Upper HB2 ASN 43 - HG2 MET 50 5.24 20 0.22 0.32 +++++++++++*++++++++ peak 5683 Upper HB2 ASN 43 - HG3 MET 50 4.89 20 0.32 0.48 ++++++++*+++++++++++ peak 5689 Upper HB2 ASN 43 - QE MET 50 4.82 20 0.36 0.50 +++++++*++++++++++++ peak 7193 Upper HB3 ASN 43 - QG2 THR 46 5.00 14 0.06 0.12 +++++ + + + *++++ + peak 5538 Upper HB3 ASN 43 - H GLY 47 4.58 8 0.03 0.18 + +* +++ + + peak 5576 Upper HB3 ASN 43 - H GLN 48 3.99 20 0.67 0.82 +++++++++++++++*++++ peak 5607 Upper HG3 LYS 44 - H LYS 45 4.36 20 0.29 0.48 ++++++++++*+++++++++ peak 192 Upper H LYS 45 - QG2 THR 46 4.47 20 0.09 0.18 ++++++++++*+++++++++ peak 5546 Upper HB2 LYS 45 - H GLY 47 4.37 19 0.16 0.30 ++++++++++* ++++++++ peak 5579 HB3 LYS 45 - H GLY 47 Upper HD2 LYS 45 - QG2 THR 46 4.53 9 0.02 0.08 ++ + + +* + + + peak 5564 HD3 LYS 45 - QG2 THR 46 Upper H THR 46 - HA2 GLY 47 4.17 6 0.04 0.33 + ++ +* + peak 5555 Upper HB THR 46 - HB3 GLN 48 4.77 19 0.14 0.26 +++++*+ ++++++++++++ peak 5558 Upper QG2 THR 46 - H GLY 47 4.12 13 0.05 0.20 ++ ++*+ + +++++ + peak 210 Upper QG2 THR 46 - H GLN 48 4.08 20 0.14 0.29 +++++*++++++++++++++ peak 5609 Upper QG2 THR 46 - HG2 GLN 48 4.71 20 0.25 0.31 ++++*+++++++++++++++ peak 5616 Upper H GLY 47 - HB2 GLN 48 4.54 20 0.13 0.21 +++++++++++*++++++++ peak 5580 Upper H GLN 48 - HB3 GLN 48 3.36 20 0.23 0.27 ++++++++++++++*+++++ peak 806 Upper H GLN 48 - HG3 GLN 48 3.19 20 0.35 0.40 +++++++++++*++++++++ peak 808 Upper H GLN 48 - HD2 PRO 49 4.58 20 0.53 0.53 ++++++++++++*+++++++ peak 5594 Upper HA GLN 48 - HG3 PRO 49 4.48 20 0.13 0.18 ++++++++*+++++++++++ peak 5634 Upper HB2 GLN 48 - HD2 PRO 49 4.35 20 0.19 0.22 +++++*++++++++++++++ peak 5597 Upper HG3 GLN 48 - HD2 PRO 49 4.76 20 0.49 0.60 +++++*++++++++++++++ peak 5602 Upper HA PRO 49 - HB3 MET 50 5.21 20 0.52 0.55 +++++++++++++*++++++ peak 5681 Upper HA PRO 49 - HG3 MET 50 4.77 20 0.39 0.52 +++*++++++++++++++++ peak 5686 Upper HB3 PRO 49 - HG12 ILE 51 4.39 6 0.02 0.09 ++* + ++ peak 5762 Upper HG2 PRO 49 - H MET 50 4.88 12 0.04 0.11 + + + +++* + ++ ++ peak 4202 Upper HG2 PRO 49 - H ILE 51 3.88 10 0.04 0.10 + + +++ * ++ ++ peak 224 HB3 MET 50 - H ILE 51 Upper HG2 PRO 49 - H ILE 51 5.22 10 0.33 0.69 + + *++ + ++ ++ peak 5628 Upper HG3 PRO 49 - H MET 50 5.21 10 0.14 0.44 +++ +++ +* + + peak 4203 Upper HG3 PRO 49 - H ILE 51 5.45 10 0.39 0.89 +++ +++ +* + + peak 5627 Upper HD3 PRO 49 - H MET 50 4.87 20 0.70 0.78 +++++++++++++++++*++ peak 220 Upper H MET 50 - HB3 MET 50 3.57 10 0.03 0.07 + + +++ * ++ ++ peak 2458 Upper H MET 50 - HG3 MET 50 3.86 10 0.05 0.14 + + +++ + *+ ++ peak 2472 Upper H MET 50 - QE MET 50 4.08 20 0.29 0.62 +++++++++++++*++++++ peak 2479 Upper H MET 50 - H ILE 51 4.12 7 0.02 0.05 +++ ++ * + peak 221 Upper H MET 50 - QD1 ILE 51 4.93 6 0.03 0.11 + * + + + + peak 5709 Upper H MET 50 - H SER 69 4.76 8 0.07 0.27 +++ ++ +* + peak 6208 Upper HA MET 50 - QE MET 50 4.14 20 0.51 0.53 ++++++++*+++++++++++ peak 2480 Upper HB2 MET 50 - H ILE 51 4.14 20 0.40 0.42 +++++*++++++++++++++ peak 223 Upper HG2 MET 50 - H ILE 51 4.39 20 0.82 0.88 +++++++++++++*++++++ peak 225 Upper HG2 MET 50 - HB2 SER 69 5.11 20 0.11 0.21 +++++++++++++*++++++ peak 6186 Upper HG3 MET 50 - H ILE 51 4.37 20 0.23 0.29 ++++++++++++++++++*+ peak 226 Upper HG3 MET 50 - HB2 SER 69 4.93 20 0.39 0.47 +++++++++++*++++++++ peak 6185 Upper QE MET 50 - HB3 SER 69 4.23 20 0.14 0.27 +++++++++++*++++++++ peak 5693 Upper H ILE 51 - QG2 ILE 51 3.67 20 0.17 0.21 +++++++++++*++++++++ peak 821 Upper H ILE 51 - HG12 ILE 51 4.11 18 0.17 0.35 +++++ ++++++*+ +++++ peak 822 Upper H ILE 51 - QD1 ILE 51 3.80 20 0.47 0.62 ++++++++++++++*+++++ peak 824 Upper HB ILE 51 - H ASN 52 3.80 20 0.17 0.26 ++++++++++++*+++++++ peak 233 Upper HG12 ILE 51 - H ASN 52 3.93 15 0.08 0.15 + ++++ ++++ *+++ ++ peak 232 Upper QD1 ILE 51 - H ASN 52 4.43 20 0.28 0.34 +++*++++++++++++++++ peak 7035 Upper H ASN 52 - H LEU 53 4.16 20 0.08 0.18 +++++*++++++++++++++ peak 1100 Upper H ASN 52 - HA ALA 66 4.37 20 0.14 0.22 ++++++*+++++++++++++ peak 5775 Upper H ASN 52 - HA VAL 68 4.06 7 0.02 0.07 *++ ++++ peak 5770 Upper H ASN 52 - QG1 VAL 68 5.18 20 0.50 0.60 +++++++++++++++++*++ peak 5767 Upper H ASN 52 - QG2 VAL 68 4.32 14 0.05 0.12 ++ +++*++ ++++++ peak 5766 Upper HA ASN 52 - HB2 LEU 53 3.87 20 0.69 0.73 +++++++++++++*++++++ peak 5769 Upper HA ASN 52 - HB3 LEU 53 5.19 20 0.50 0.51 ++++++++++*+++++++++ peak 5796 Upper HB3 ASN 52 - H LEU 53 3.39 20 0.16 0.21 ++++++++++++++*+++++ peak 238 Upper HB3 ASN 52 - QE TYR 54 3.49 18 0.07 0.25 +++ +* +++++++++++++ peak 4700 Upper H LEU 53 - HB3 LEU 53 3.50 20 0.14 0.18 +++++*++++++++++++++ peak 834 Upper H LEU 53 - QD1 LEU 53 3.68 20 0.33 0.46 +++++*++++++++++++++ peak 837 Upper H LEU 53 - QD2 LEU 62 4.69 20 0.24 0.33 ++++++++++++++*+++++ peak 5966 Upper HB3 LEU 53 - QG2 THR 55 4.50 16 0.10 0.21 +++++ +++++ +*+ +++ peak 5867 QG2 THR 55 - HG2 LYS 61 Upper QD1 LEU 53 - QD2 LEU 62 2.78 9 0.02 0.07 ++ + + + * +++ peak 7100 Upper QD2 LEU 53 - QD1 LEU 62 3.89 17 0.06 0.12 *+ +++ ++++++ ++++++ peak 5962 Upper HB2 TYR 54 - HG2 LYS 63 4.86 19 0.11 0.18 +++++++++*+++ ++++++ peak 5844 HB2 TYR 54 - HG3 LYS 63 Upper HB3 TYR 54 - HB3 GLU 65 4.28 7 0.06 0.23 ++ * + + ++ peak 5836 Upper QD TYR 54 - HG2 LYS 63 4.05 19 0.15 0.18 +++++++++*+++ ++++++ peak 4705 QD TYR 54 - QG2 THR 67 Upper QD TYR 54 - HB3 GLU 65 3.82 7 0.04 0.20 ++ * + + + + peak 4704 Upper QD TYR 54 - HG3 GLU 65 4.39 20 0.15 0.36 ++++++++++++++*+++++ peak 4702 Upper QD TYR 54 - QG2 THR 67 4.04 20 0.28 0.38 +++++++++++++*++++++ peak 6069 Upper QE TYR 54 - QB ALA 66 4.55 19 0.07 0.13 +++++++++++*+ ++++++ peak 4708 Upper HB THR 55 - H ASP 56 3.37 18 0.09 0.15 ++ ++++++++++* +++++ peak 249 Upper HB THR 55 - HA3 GLY 60 4.64 17 0.06 0.16 ++ ++++++++ +*+++++ peak 5860 Upper HB THR 55 - HA LEU 62 4.25 15 0.05 0.14 +++ +++++++++*++ peak 5861 Upper HB THR 55 - HG3 LYS 63 5.27 16 0.05 0.10 ++ ++*++++ ++ ++ +++ peak 5869 Upper QG2 THR 55 - HA ARG 57 4.42 19 0.21 0.33 ++ +++++++++++*+++++ peak 5888 Upper QG2 THR 55 - H LYS 63 3.84 19 0.05 0.11 +++++ +++++++++*++++ peak 5977 Upper H ASP 56 - H LYS 63 4.24 17 0.05 0.08 +++++ +++++*+ +++++ peak 5872 Upper HA ASP 56 - HD2 LYS 63 4.44 6 0.01 0.11 + ++* ++ peak 7103 Upper HB3 ASP 56 - HB2 LYS 61 4.64 12 0.07 0.26 + + * + ++ ++++++ peak 6682 Upper HA ARG 57 - HG2 ARG 57 3.16 15 0.15 0.24 ++ +++++ ++*+++ ++ peak 2661 HA ARG 57 - HG3 ARG 57 Upper HA ARG 57 - HD2 ARG 57 3.94 7 0.06 0.31 + *+ ++ + + peak 2663 HA ARG 57 - HD3 ARG 57 Upper HA ARG 57 - HA GLU 58 4.05 20 0.55 0.60 +++++++++*++++++++++ peak 5889 Upper HB2 ARG 57 - H GLU 58 3.45 16 0.27 0.45 ++++++++ ++*+++ ++ peak 253 HB3 ARG 57 - H GLU 58 Upper H GLU 58 - HG3 GLU 58 3.57 9 0.02 0.08 *+ + ++ + + + + peak 855 Upper HA GLU 58 - HG3 GLU 58 3.68 15 0.16 0.26 ++ +++++ ++* +++ ++ peak 2731 Upper HB3 GLU 58 - HG2 GLU 58 2.85 19 0.13 0.16 +++*+++++++++ ++++++ peak 2722 Upper HB3 GLU 58 - QG2 THR 59 3.68 12 0.13 0.47 + + +++ *++ + +++ peak 5900 Upper HG2 GLU 58 - QG2 THR 59 4.18 11 0.04 0.22 ++ ++ + + +*+ ++ peak 5902 Upper HG3 GLU 58 - H THR 59 4.65 11 0.04 0.13 ++ + ++ + + ++ +* peak 263 Upper HG3 GLU 58 - QG2 THR 59 4.25 16 0.12 0.46 ++++ ++ *++ + ++++++ peak 5903 Upper H THR 59 - HA2 GLY 60 4.58 15 0.06 0.11 ++++ ++ +++++++ *+ peak 5909 Upper HB THR 59 - H GLY 60 4.07 12 0.05 0.23 + *++ +++ +++ ++ peak 266 Upper HB THR 59 - HB3 LYS 61 3.91 7 0.03 0.13 + ++ +*+ + peak 5912 Upper HB THR 59 - HG2 LYS 61 3.47 6 0.01 0.09 ++ *+++ peak 5911 HB THR 59 - HG3 LYS 61 Upper H GLY 60 - HG2 LYS 61 4.81 16 0.08 0.17 +++++ +++++ +++ ++* peak 5935 H GLY 60 - HG3 LYS 61 Upper H LYS 61 - H LEU 62 4.47 20 0.11 0.15 ++++++++++++++*+++++ peak 1105 Upper HB3 LYS 61 - H LEU 62 3.60 16 0.08 0.19 ++*++ +++++ +++ +++ peak 274 HD2 LYS 61 - H LEU 62 Upper HG2 LYS 61 - H LEU 62 3.67 19 0.10 0.16 +++++*++++++++ +++++ peak 276 HG3 LYS 61 - H LEU 62 Upper H LEU 62 - HB3 LEU 62 3.45 20 0.06 0.08 ++*+++++++++++++++++ peak 876 Upper H LEU 62 - QD1 LEU 62 3.53 20 0.21 0.29 ++++++++++++++*+++++ peak 879 Upper H LEU 62 - QD2 LEU 62 3.63 20 0.16 0.21 ++++++++++++++*+++++ peak 878 Upper H LEU 62 - H LYS 63 4.33 20 0.31 0.32 ++++++++*+++++++++++ peak 281 Upper HA LEU 62 - QD1 LEU 62 3.59 20 0.22 0.25 ++*+++++++++++++++++ peak 2850 Upper HG LEU 62 - H LYS 63 4.46 20 0.11 0.19 +++++++++++++*++++++ peak 285 Upper QD1 LEU 62 - H LYS 63 4.02 20 0.35 0.43 +++++++++++++*++++++ peak 287 Upper HA LYS 63 - HD2 LYS 63 4.37 19 0.18 0.29 *++++++++++++ ++++++ peak 2892 Upper HA LYS 63 - HD3 LYS 63 4.40 20 0.23 0.44 ++++++++++++++*+++++ peak 2893 Upper HB2 LYS 63 - HD3 LYS 63 3.70 6 0.02 0.11 + + ++ +* peak 2903 Upper HB2 LYS 63 - HE2 LYS 63 3.91 6 0.02 0.10 +*+ ++ + peak 2905 HB2 LYS 63 - HE3 LYS 63 Upper HB2 LYS 63 - HA3 GLY 64 4.78 9 0.03 0.14 + * + + ++ ++ + peak 6654 HA3 GLY 85 - HB2 PRO 92 Upper HA THR 67 - QG1 VAL 68 5.41 19 0.03 0.04 +++++++ +++*++++++++ peak 6158 Upper HB VAL 68 - QG1 VAL 95 4.16 20 0.53 0.65 ++*+++++++++++++++++ peak 6901 Upper QG2 VAL 68 - H SER 69 3.87 20 0.24 0.28 ++++++++*+++++++++++ peak 317 Upper H PHE 70 - QE PHE 70 4.25 19 0.13 0.22 ++++++++++* ++++++++ peak 6217 Upper HA PHE 70 - HB2 ASP 71 4.66 20 0.37 0.44 +++++++++++++++++++* peak 6247 Upper HB3 PHE 70 - H ASP 71 3.94 20 0.19 0.24 ++++++++++*+++++++++ peak 326 Upper QD PHE 70 - HZ PHE 70 3.52 20 0.28 0.28 +++++++++++++++*++++ peak 4576 Upper QD PHE 70 - H ASP 71 4.07 17 0.07 0.15 +++++ +++++*+ +++ ++ peak 330 Upper QD PHE 70 - H SER 75 4.83 20 0.09 0.19 +++++++++++++*++++++ peak 6348 Upper QE PHE 70 - HG13 ILE 80 5.23 20 0.38 0.47 +++++++++++++++++++* peak 6536 Upper HB3 ASP 71 - H ASP 72 3.73 20 0.07 0.16 +++++++++++++++++*++ peak 334 Upper H ASP 72 - HB3 ASP 72 3.80 20 0.06 0.07 ++*+++++++++++++++++ peak 3130 Upper H ASP 72 - HB3 ASP 72 3.39 18 0.06 0.09 + ++++++++++*++++++ peak 374 HB2 ASP 81 - H TRP 82 Upper HA PRO 74 - HG2 LYS 77 4.48 20 0.19 0.30 +++++++++++++*++++++ peak 6332 HA PRO 74 - HG3 LYS 77 Upper HA PRO 74 - H ALA 78 4.17 20 0.16 0.23 +++++++++++++*++++++ peak 1183 Upper HG3 PRO 74 - H ALA 76 4.44 15 0.03 0.06 + ++ +++++ + ++*+++ peak 6369 H ALA 76 - HB2 LYS 77 Upper H SER 75 - QB ALA 76 3.96 20 0.08 0.14 ++++++*+++++++++++++ peak 6353 Upper H SER 75 - QB ALA 78 4.49 20 0.23 0.36 *+++++++++++++++++++ peak 6354 Upper H ALA 76 - QB ALA 78 4.70 20 0.11 0.14 *+++++++++++++++++++ peak 6368 Upper H ALA 76 - H ALA 79 4.62 20 0.16 0.21 +++++++++++++++++*++ peak 6468 Upper QB ALA 76 - QD PHE 97 3.51 20 0.16 0.34 ++++++++++++++++*+++ peak 6395 Upper H LYS 77 - HG2 LYS 77 3.05 20 0.97 0.97 ++++++++++++++++*+++ peak 943 H LYS 77 - HG3 LYS 77 Upper H LYS 77 - HD3 LYS 77 4.29 20 0.17 0.23 ++++++++++++++++*+++ peak 945 Upper H LYS 77 - HE2 LYS 77 5.42 17 0.08 0.18 ++++++ ++++++ +++ +* peak 3330 H LYS 77 - HE3 LYS 77 Upper H LYS 77 - HA ALA 78 5.23 12 0.03 0.10 + *++ +++ + +++ + peak 6428 Upper H LYS 77 - QB ALA 78 4.06 20 0.15 0.25 ++*+++++++++++++++++ peak 6413 Upper HA LYS 77 - HD2 LYS 77 4.27 20 0.10 0.13 ++*+++++++++++++++++ peak 3301 Upper HA LYS 77 - HD3 LYS 77 3.89 20 0.19 0.23 +++++++++++*++++++++ peak 3257 Upper HA LYS 77 - H ALA 79 4.62 20 0.10 0.17 *+++++++++++++++++++ peak 1185 Upper HA LYS 77 - H ILE 80 3.75 12 0.03 0.12 + +* + ++ +++++ + peak 1192 Upper HA LYS 77 - H ASP 81 4.39 20 0.18 0.23 +++++++++++*++++++++ peak 1198 Upper HB3 LYS 77 - H ALA 78 3.58 20 0.49 0.54 +++++++++++*++++++++ peak 352 Upper HG2 LYS 77 - H ALA 78 3.60 19 0.04 0.07 +++++++++++++*+++ ++ peak 354 HG3 LYS 77 - H ALA 78 Upper HG2 LYS 77 - QB ALA 78 4.15 20 0.21 0.24 ++++++++++++++++*+++ peak 6440 HG3 LYS 77 - QB ALA 78 Upper HG2 LYS 77 - H ASP 81 4.38 7 0.02 0.10 ++* + + + + peak 6549 Upper HD3 LYS 77 - QD1 ILE 80 5.10 20 0.20 0.22 +++++++++++++++++++* peak 6426 Upper HA ALA 78 - HB2 ASP 81 3.37 20 0.07 0.19 *+++++++++++++++++++ peak 4475 Upper QB ALA 78 - HB2 ASP 81 4.77 19 0.12 0.22 *+ +++++++++++++++++ peak 6446 Upper QB ALA 78 - H TRP 82 4.04 20 0.39 0.49 +++++*++++++++++++++ peak 6576 Upper QB ALA 78 - QE PHE 83 5.18 20 0.44 0.52 ++++++++++++++++++*+ peak 6432 Upper H ALA 79 - H ASP 81 4.32 20 0.11 0.27 +++++++++++++++*++++ peak 1196 Upper HA ALA 79 - H ASP 81 4.48 20 0.21 0.45 ++++++++++++++++++*+ peak 1195 Upper H ILE 80 - QG2 ILE 80 3.69 20 0.08 0.09 +++++++++++++*++++++ peak 3366 Upper H ILE 80 - HG13 ILE 80 3.40 13 0.05 0.20 + *++ + +++++ ++ + peak 959 Upper H ILE 80 - HB2 TRP 82 4.44 20 0.17 0.20 +++++++++++++++*++++ peak 6557 HB2 TRP 82 - QD PHE 83 Upper H ILE 80 - QG1 VAL 95 3.77 15 0.07 0.17 + +++++++ *+ +++ ++ peak 6496 Upper HA ILE 80 - H PHE 83 3.24 8 0.02 0.07 + + + ++*+ + peak 977 H PHE 83 - HB2 PHE 83 Upper HB ILE 80 - HB3 ASP 81 4.82 19 0.29 0.41 *+ +++++++++++++++++ peak 6552 Upper HB ILE 80 - QE PHE 97 4.03 19 0.10 0.17 ++*++++++++++ ++++++ peak 4770 Upper QG2 ILE 80 - H ASP 81 3.26 15 0.07 0.18 + ++ +++++*+++ ++ + peak 368 QG2 ILE 80 - H ASP 84 Upper HG12 ILE 80 - H ASP 81 3.94 18 0.08 0.25 *++++++++++ ++++++ + peak 369 Upper HG13 ILE 80 - HB3 SER 96 5.24 19 0.08 0.20 ++*++++++++++ ++++++ peak 6952 Upper QD1 ILE 80 - H ASP 81 4.03 13 0.05 0.16 + *+ ++++ +++ ++ + peak 371 Upper QD1 ILE 80 - HB2 SER 96 4.76 19 0.11 0.20 *++++++++++++ ++++++ peak 6950 Upper H ASP 81 - HA TRP 82 4.70 18 0.12 0.21 + +++++++++++++++*+ peak 4500 HA TRP 82 - H ASP 84 Upper HB2 ASP 81 - H TRP 82 3.86 16 0.05 0.11 + ++ +++++++*+ ++++ peak 4329 Upper H TRP 82 - HD1 TRP 82 4.40 20 0.59 0.67 ++*+++++++++++++++++ peak 969 Upper HA TRP 82 - HE3 TRP 82 3.60 15 0.04 0.08 +++++++ ++++ ++ *+ peak 3411 Upper HA TRP 82 - QE PHE 83 5.40 20 0.51 0.61 ++++++++*+++++++++++ peak 6560 Upper HB2 TRP 82 - HD1 TRP 82 3.46 20 0.41 0.41 +++*++++++++++++++++ peak 4580 Upper HB2 TRP 82 - H PHE 83 3.56 20 0.30 0.42 *+++++++++++++++++++ peak 378 Upper HB3 TRP 82 - HZ PHE 83 4.11 20 0.37 0.44 +++++++++++++*++++++ peak 6563 Upper H PHE 83 - QG2 VAL 95 4.22 18 0.15 0.24 + +++++++++++++*+++ peak 6927 Upper HA PHE 83 - HD3 LYS 86 4.13 18 0.24 0.45 ++*++++++++++++ +++ peak 6666 Upper HA PHE 83 - QD1 ILE 93 4.61 10 0.04 0.17 + ++ +++*+ ++ peak 6816 HA PRO 92 - QD1 ILE 93 Upper HB3 PHE 83 - QD1 ILE 93 3.61 12 0.04 0.13 + +++ * +++++++ peak 6838 Upper QD PHE 83 - HD3 LYS 86 4.74 19 0.15 0.28 +*+++++++++++++++++ peak 6677 Upper QE PHE 83 - QD1 ILE 93 4.45 11 0.08 0.30 + *+ ++ +++ + ++ peak 6808 QE PHE 88 - QD1 ILE 93 Upper H ASP 84 - HB3 ASP 84 3.02 15 0.09 0.19 + ++ +++++++*+ ++ + peak 986 Upper HA ASP 84 - HA2 GLY 85 4.23 20 0.12 0.13 *+++++++++++++++++++ peak 7165 Upper HB2 ASP 84 - H GLY 85 4.45 15 0.07 0.13 + ++ *++++++++ ++ + peak 396 Upper HB2 ASP 84 - HA LYS 94 4.57 19 0.30 0.45 ++++++++++*++++ ++++ peak 6862 Upper HB3 ASP 84 - H VAL 95 4.34 9 0.07 0.41 ++* ++ + + + + peak 6873 Upper HB3 ASP 84 - QG1 VAL 95 5.17 13 0.09 0.36 ++*++ +++ ++ + + + peak 6237 Upper H LYS 86 - HB2 LYS 86 3.36 20 0.18 0.24 ++++*+++++++++++++++ peak 992 Upper H LYS 86 - HD2 LYS 86 4.68 15 0.17 0.29 + ++++++++ +++ +*+ peak 3602 Upper H LYS 86 - HD3 LYS 86 3.94 12 0.12 0.39 + ++++ + +++++* peak 997 Upper H LYS 86 - H GLU 87 4.07 20 0.41 0.44 +++++++++++++++*++++ peak 1127 Upper H LYS 86 - HA LYS 94 4.82 20 0.24 0.36 ++++*+++++++++++++++ peak 6669 Upper HA LYS 86 - HD2 LYS 86 3.23 14 0.19 0.32 + +* +++++ +++ +++ peak 3558 Upper HB3 LYS 86 - HD2 LYS 86 4.10 17 0.08 0.13 ++++++++++*+ ++ +++ peak 3605 Upper HB3 LYS 86 - HE2 LYS 86 4.06 9 0.05 0.34 + ++ + +++* + peak 3625 Upper HB3 LYS 86 - H GLU 87 3.27 13 0.05 0.17 ++++ + ++++ + ++* peak 404 Upper HG2 LYS 86 - HD3 LYS 86 2.80 15 0.14 0.22 ++++ ++ ++*+ +++++ peak 3616 Upper HG2 LYS 86 - H GLU 87 3.86 19 0.22 0.29 ++++*++++++++++++++ peak 405 Upper HG3 LYS 86 - H GLU 87 4.09 20 0.38 0.49 ++++*+++++++++++++++ peak 406 Upper HD2 LYS 86 - H GLU 87 3.22 19 0.26 0.33 ++++*++++++++++ ++++ peak 1003 H GLU 87 - HB3 GLU 87 Upper H GLU 87 - HG2 GLU 87 3.78 20 0.38 0.47 +++++++++++++++*++++ peak 1004 Upper HA GLU 87 - H ILE 93 3.17 20 0.22 0.35 ++++++++++*+++++++++ peak 7206 Upper HB2 GLU 87 - HG2 GLU 87 2.83 20 0.17 0.18 ++*+++++++++++++++++ peak 3652 Upper HB2 GLU 87 - H PHE 88 3.98 20 0.34 0.48 ++++++++*+++++++++++ peak 413 Upper HB2 GLU 87 - H ASN 91 4.27 20 0.19 0.39 ++++++++*+++++++++++ peak 6748 Upper HB2 GLU 87 - HA ASN 91 4.71 20 0.39 0.42 +++++++++++++++++*++ peak 6753 HA ASN 91 - HB2 PRO 92 Upper HB3 GLU 87 - HA2 GLY 90 4.21 20 0.33 0.52 +++++++++++++++++++* peak 6742 Upper HG2 GLU 87 - H PHE 88 4.07 15 0.07 0.26 +++ +++++ ++ +++ +* peak 415 Upper HG2 GLU 87 - HA2 GLY 90 5.40 20 0.23 0.27 ++++++++++++++++++*+ peak 6741 Upper HG3 GLU 87 - HA ASN 91 5.29 13 0.04 0.14 +++ + + ++++++* + peak 6690 Upper H PHE 88 - HA3 GLY 90 5.13 16 0.09 0.24 + +++ + *++++++ ++++ peak 6738 Upper HA PHE 88 - H ASN 91 4.54 6 0.17 0.61 + + + + +* peak 6763 Upper HB3 PHE 88 - QG2 VAL 95 6.20 17 0.17 0.35 +++ ++ + ++++++++++* peak 6887 Upper QD PHE 88 - HZ PHE 88 3.16 20 0.64 0.64 +++++*++++++++++++++ peak 4629 Upper QD PHE 88 - HB3 SER 89 3.95 6 0.01 0.08 + * + + + + peak 6733 Upper QE PHE 88 - QG2 ILE 93 4.51 20 0.24 0.44 ++++++*+++++++++++++ peak 4751 Upper HA SER 89 - HB3 SER 89 2.92 6 0.02 0.06 + * + + ++ peak 3726 Upper HA SER 89 - H ASN 91 4.19 18 0.10 0.15 +++*++++++++++++++ peak 6760 H ASN 91 - HD2 PRO 92 Upper HB2 SER 89 - H ASN 91 4.88 20 0.13 0.20 ++++++++++*+++++++++ peak 6759 Upper H ASN 91 - HB2 ASN 91 2.85 20 0.30 0.41 ++++++++++++++++*+++ peak 1020 H ASN 91 - HB3 ASN 91 Upper H ASN 91 - HD3 PRO 92 4.26 20 0.51 0.53 ++++++++++++++++*+++ peak 6761 Upper HA ASN 91 - HD21 ASN 91 4.79 6 0.03 0.18 + + + + +* peak 528 Upper HA ASN 91 - HG2 PRO 92 4.20 20 0.28 0.43 ++++*+++++++++++++++ peak 6752 Upper HA ASN 91 - HG3 PRO 92 3.88 20 0.57 0.69 ++++*+++++++++++++++ peak 6751 Upper HB2 ASN 91 - HD21 ASN 91 3.08 6 0.05 0.16 + + + + *+ peak 530 HB3 ASN 91 - HD21 ASN 91 Upper HB3 PRO 92 - H ILE 93 3.83 20 0.20 0.28 ++++++++*+++++++++++ peak 425 Upper HG2 PRO 92 - H ILE 93 4.83 20 0.14 0.18 ++++++++*+++++++++++ peak 426 Upper HG3 PRO 92 - H ILE 93 5.00 20 0.67 0.73 ++++++++*+++++++++++ peak 4375 Upper HA ILE 93 - QD1 ILE 93 4.00 20 0.11 0.14 +++++++++++++++*++++ peak 3808 Upper QG2 ILE 93 - H LYS 94 3.50 20 0.16 0.29 *+++++++++++++++++++ peak 433 Upper HG12 ILE 93 - QG2 VAL 95 3.93 20 0.20 0.27 +++++++++++++++++*++ peak 6900 Upper HG13 ILE 93 - H LYS 94 3.56 17 0.12 0.24 +++ +*++++ ++++++++ peak 1034 Upper HG13 ILE 93 - H VAL 95 4.03 10 0.02 0.08 + ++ + + + +++* peak 441 HG2 LYS 94 - H VAL 95 Upper QD1 ILE 93 - QG1 VAL 95 3.88 8 0.03 0.11 * + + + ++ + + peak 6853 Upper H LYS 94 - HD2 LYS 94 4.35 20 0.18 0.25 ++++*+++++++++++++++ peak 1037 H LYS 94 - HD3 LYS 94 Upper HA LYS 94 - HB VAL 95 4.80 19 0.08 0.14 +++++++++++++ ++++*+ peak 6876 Upper HB2 LYS 94 - H VAL 95 3.79 17 0.09 0.45 ++++ +++++ ++++++*+ peak 439 Upper HB3 LYS 94 - HG3 LYS 94 2.40 19 0.11 0.19 ++++*++++++++++++ ++ peak 3887 Upper HG3 LYS 94 - H VAL 95 4.28 19 0.19 0.34 ++++*++++++++++++ ++ peak 442 Upper QG2 VAL 95 - H SER 96 3.98 20 0.15 0.20 +++++*++++++++++++++ peak 450 Upper H SER 96 - HB2 SER 96 3.71 14 0.04 0.17 + ++ ++ ++*++++++ peak 3958 Upper H SER 96 - HB3 SER 96 3.73 19 0.14 0.17 *++++++++++++ ++++++ peak 3962 Upper HB2 SER 96 - H PHE 97 3.25 11 0.03 0.07 +++*+ + ++ + + + peak 454 Upper HB3 SER 96 - H PHE 97 3.54 19 0.11 0.15 +++++++++++*+ ++++++ peak 455 Upper HB3 SER 96 - HB3 PHE 97 5.37 9 0.02 0.07 + + ++++ + + * peak 6940 Upper H PHE 97 - HB2 PHE 97 3.45 20 0.17 0.18 ++++*+++++++++++++++ peak 1051 Upper H PHE 97 - H ALA 98 4.46 20 0.13 0.14 *+++++++++++++++++++ peak 1134 Upper HB3 PHE 97 - H ALA 98 4.04 16 0.05 0.16 + +++++++ ++*+++ ++ peak 459 Upper HB3 PHE 97 - QB ALA 98 5.19 20 0.26 0.36 +++++++++++++*++++++ peak 6961 Upper QD PHE 97 - H ALA 98 3.71 18 0.09 0.15 ++*++++++++++ ++ +++ peak 463 Upper QD PHE 97 - QB ALA 98 4.98 19 0.15 0.20 ++*++++++++++ ++++++ peak 6989 Upper H ALA 98 - H THR 99 4.30 20 0.18 0.22 +++++++++++*++++++++ peak 464 Upper QB ALA 98 - H THR 99 3.05 20 0.14 0.32 ++++++++*+++++++++++ peak 466 VdW O GLN 19 - HB ILE 93 2.30 16 0.23 0.35 ++ +++ ++++++ ++++* VdW H GLY 22 - HA2 GLY 64 1.95 7 0.13 0.27 ++ + + ++ * VdW CG2 ILE 27 - CD1 ILE 27 3.00 14 0.21 0.26 + + ++ *+++ + +++++ VdW CG2 ILE 27 - HG2 PRO 49 2.60 20 0.34 0.39 ++++++++++++*+++++++ VdW O ALA 31 - CD1 ILE 40 2.90 9 0.21 0.30 +++ + + +++* VdW CG2 ILE 37 - C ILE 37 2.90 20 0.32 0.33 +++++++++++++++++*++ VdW HG13 ILE 37 - CE1 PHE 83 2.60 7 0.09 0.24 * +++ + + + VdW HG13 ILE 37 - CE2 PHE 83 2.60 10 0.12 0.24 ++ ++ * ++ ++ + VdW HA ILE 40 - HA PHE 70 2.00 9 0.19 0.30 + + +++ * + ++ VdW CB LYS 41 - CE LYS 41 3.00 6 0.11 0.25 + * ++ ++ VdW HB2 LYS 41 - CE LYS 41 2.60 6 0.18 0.41 + * ++ ++ VdW CG2 THR 42 - C THR 42 2.90 13 0.18 0.23 + + + +++ + ++++*+ VdW CG2 THR 42 - N ASN 43 3.05 7 0.17 0.23 + * + ++ + + VdW HB3 GLN 48 - HD2 PRO 49 2.00 20 0.28 0.33 ++++++++++++++++++*+ VdW HB2 MET 50 - HB2 SER 69 2.00 14 0.21 0.25 +++ + ++++ + +++ *+ VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.41 0.43 +++++*++++++++++++++ VdW C ASP 72 - CD PRO 74 3.10 10 0.20 0.21 + + *++++ + ++ VdW C ASP 72 - HD2 PRO 74 2.50 20 0.55 0.56 ++++++*+++++++++++++ VdW N PRO 73 - CD PRO 74 3.05 20 0.61 0.62 ++++++*+++++++++++++ VdW N PRO 73 - HD2 PRO 74 2.45 20 0.64 0.64 ++++++*+++++++++++++ VdW CD PRO 73 - CD PRO 74 3.20 20 0.53 0.53 +++++++++++++*++++++ VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.37 0.38 +++++++++++++*++++++ VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.27 0.28 ++++++*+++++++++++++ VdW CG PRO 73 - CD PRO 74 3.20 20 0.26 0.28 +++++++++++++*++++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.37 0.39 +++++++++++++*++++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.47 0.49 +++++++++++++*++++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 +++++++++++++*++++++ VdW O ALA 78 - N TRP 82 2.75 17 0.24 0.29 +++++ +++++++++ *+ + VdW O ILE 80 - CB ASP 84 2.90 20 0.32 0.39 ++*+++++++++++++++++ VdW O ILE 80 - HB3 ASP 84 2.30 18 0.23 0.27 + +++++++++++++++*+ VdW HB2 PHE 83 - H ASP 84 1.95 6 0.16 0.27 + + ++*+ VdW O PHE 83 - C ASP 84 2.80 18 0.36 0.45 + ++++++++++++*++++ VdW HA ASP 84 - H VAL 95 1.95 13 0.19 0.27 * ++ + ++++++ +++ VdW HA GLU 87 - O ASN 91 2.30 20 0.31 0.41 ++++++++*+++++++++++ VdW O PHE 88 - CB SER 89 2.90 14 0.20 0.35 ++++ * + +++++++ + VdW O SER 96 - C PHE 97 2.80 19 0.25 0.27 ++++*++++++++ ++++++ Angle PSI MET 50 101.80 155.40 20 12.05 13.87 +++++++++++++*++++++ Angle PHI GLU 65 -160.40 -116.50 8 4.73 7.65 +++ + + + + * Angle PSI ASP 81 -58.80 -18.80 16 6.51 8.39 ++ ++ +++++++++ ++ * Angle PSI PHE 83 -74.10 7.50 15 6.69 13.47 + ++ +++++++*+ ++ + Ori 2 H GLY 22 - N GLY 22 2.88 12 5.54 9.41 ++ ++ +++ ++ * + + Ori 2 H ASN 24 - N ASN 24 -6.52 7 4.62 11.55 + + +* + + + Ori 2 H GLN 48 - N GLN 48 -10.63 8 4.43 8.41 +++ +++ +* Ori 1 H MET 50 - N MET 50 2.55 10 3.85 8.35 + + +++ * ++ ++ Ori 2 H LYS 63 - N LYS 63 -12.95 15 5.68 8.02 +++++ * ++++ +++++ Ori 2 H ASP 84 - N ASP 84 8.53 18 13.92 16.29 + ++++++*++++++++++ Ori 1 H ASP 84 - N ASP 84 19.30 19 7.15 10.27 ++++++++++++*++++++ Ori 1 H GLY 85 - N GLY 85 -15.64 18 7.19 8.91 + +++++++++++++++*+ 555 violated distance restraints. 36 violated van der Waals restraints. 4 violated angle restraints. 8 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.910 +/- 0.009 (0.893..0.928, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 41.405 +/- 2.085 % (37.177..45.014) Q normalized by tensor : 31.442 +/- 1.946 % (28.265..34.494) Alignment tensor magnitude : 8.979 +/- 0.162 Hz (8.765..9.411, best 8.813; input 8.813) Alignment tensor rhombicity : 0.401 +/- 0.026 (0.361..0.446, best 0.369; input 0.369) Orientation 2: Correlation coefficient : 0.867 +/- 0.017 (0.845..0.911, best in conformer 3) Q = rms(Dcalc-Dobs)/rms(Dobs): 49.923 +/- 3.175 % (41.396..53.480) Q normalized by tensor : 39.809 +/- 3.715 % (29.985..43.583) Alignment tensor magnitude : -7.817 +/- 0.344 Hz (-7.384..-8.692, best -8.692; input -8.692) Alignment tensor rhombicity : 0.438 +/- 0.028 (0.389..0.490, best 0.389; input 0.389) RMSDs for residues 12..96: Average backbone RMSD to mean : 0.27 +/- 0.06 A (0.19..0.43 A; 20 structures) Average heavy atom RMSD to mean : 0.67 +/- 0.06 A (0.57..0.82 A; 20 structures)