Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 30.42 395 0.0250 0.99 18 19.9 0.64 2 1.1757 6.85 2 1.0222 7.09 2 30.58 384 0.0247 0.97 18 18.8 0.64 0 0.7688 2.97 6 2.0580 15.41 3 30.84 388 0.0249 0.98 18 19.9 0.64 2 1.0467 5.41 3 1.2631 8.29 4 30.86 394 0.0251 1.00 19 19.4 0.64 2 1.1273 5.30 3 1.1638 6.75 5 30.82 399 0.0250 0.99 18 19.6 0.64 1 1.0986 7.03 3 1.1949 6.40 6 31.04 418 0.0253 1.00 15 20.5 0.64 1 0.9769 6.37 1 0.8169 6.48 7 31.08 407 0.0252 0.99 18 20.2 0.64 1 0.9657 5.68 1 1.0061 5.43 8 31.08 406 0.0252 0.97 20 19.8 0.64 0 0.9663 3.82 3 1.2332 7.80 9 31.09 398 0.0252 0.98 19 19.9 0.64 2 1.2276 7.63 1 0.9490 7.11 10 31.24 401 0.0252 1.00 18 20.2 0.63 1 1.1980 7.16 2 1.1523 6.89 11 31.39 394 0.0252 1.00 18 20.7 0.63 1 1.3198 9.17 2 1.0787 8.40 12 31.28 402 0.0249 1.00 19 20.6 0.64 1 1.2150 7.64 3 1.8674 15.12 13 31.40 409 0.0253 0.97 16 20.8 0.64 1 1.3070 8.87 2 1.0597 6.55 14 31.50 397 0.0253 0.99 18 21.1 0.64 1 1.2408 8.41 1 0.9429 6.81 15 31.55 414 0.0256 0.98 17 20.5 0.64 1 1.1095 5.75 2 1.0184 6.84 16 31.54 392 0.0252 0.98 20 21.1 0.64 1 1.1016 6.52 2 0.9971 6.14 17 31.64 386 0.0249 0.98 18 21.1 0.64 0 1.0249 4.84 4 2.0729 15.56 18 31.58 381 0.0249 0.96 18 20.0 0.64 1 1.0663 8.27 4 2.1017 15.51 19 31.72 396 0.0250 0.97 17 20.0 0.64 1 1.1357 9.07 6 2.1492 16.18 20 31.67 394 0.0254 0.98 19 20.4 0.64 0 0.9014 4.92 3 1.1680 6.69 Ave 31.22 398 0.0251 0.99 18 20.2 0.64 1 1.0987 6.58 3 1.3158 9.07 +/- 0.37 9 0.0002 0.01 1 0.6 0.00 1 0.1356 1.71 1 0.4389 3.80 Min 30.42 381 0.0247 0.96 15 18.8 0.63 0 0.7688 2.97 1 0.8169 5.43 Max 31.72 418 0.0256 1.00 20 21.1 0.64 2 1.3198 9.17 6 2.1492 16.18 Cut 0.02 0.20 5.00 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA SER 11 - HB2 SER 11 2.74 7 0.07 0.22 + + ++ + +* peak 1214 Upper HA SER 11 - HB3 GLN 48 3.60 12 0.06 0.19 * + +++++++++ + peak 4817 HA SER 29 - HB3 GLN 48 HA THR 42 - HB3 GLN 48 HB THR 46 - HB3 GLN 48 HB3 GLN 48 - HA PRO 73 HB3 GLN 48 - HA PRO 74 QE TYR 33 - QE PHE 83 QE PHE 83 - QD PHE 88 Upper H ASP 12 - HG3 GLU 28 4.55 11 0.03 0.09 ++ + + +++ *+ + + peak 4103 H GLY 20 - HG3 GLU 28 HG3 GLU 28 - H SER 29 Upper HA ASP 12 - HB3 MET 50 5.21 20 0.53 0.55 ++*+++++++++++++++++ peak 5681 HA PRO 49 - HB3 MET 50 Upper HB2 ASN 13 - H PHE 83 3.56 20 0.16 0.23 ++++++++++++++*+++++ peak 378 HB3 ASN 14 - H PHE 83 HB2 TRP 82 - H PHE 83 Upper HD21 ASN 13 - HA PHE 17 4.40 8 0.04 0.23 +*++ ++ + + peak 1330 HA PHE 17 - QE PHE 17 HA PHE 17 - HZ PHE 17 Upper HD21 ASN 13 - HA TRP 82 5.40 20 0.18 0.46 ++*+++++++++++++++++ peak 6560 QE PHE 17 - HA TRP 82 HE22 GLN 19 - HA TRP 82 HE22 GLN 48 - HA TRP 82 HA TRP 82 - QE PHE 83 HA TRP 82 - HZ PHE 88 Upper HA ASN 14 - H THR 15 3.45 11 0.02 0.10 ++*+ + + ++ +++ peak 4041 HA ASN 14 - H ASP 71 Upper HD21 ASN 14 - HA LYS 77 4.16 7 0.05 0.24 +++ + + +* peak 5913 H VAL 30 - HA LYS 77 HA LYS 77 - H ASP 81 HA LYS 77 - H ASP 84 HE2 LYS 35 - HB THR 59 HE3 LYS 35 - HB THR 59 HB THR 59 - HE3 LYS 61 HB THR 59 - HE2 LYS 63 HB THR 59 - HE3 LYS 63 Upper H THR 15 - HG12 ILE 16 4.25 9 0.03 0.11 + +++ + *+ ++ peak 4562 H THR 15 - QG2 THR 26 H THR 15 - HG3 LYS 35 H THR 15 - HG13 ILE 39 H THR 15 - QB ALA 98 Upper H THR 15 - QD1 ILE 39 4.42 13 0.07 0.24 +++++ +++ * ++ + + peak 6298 QD1 ILE 39 - H THR 42 QD1 ILE 39 - H ASP 71 QD1 ILE 39 - H ASP 72 QD1 ILE 39 - H ALA 98 QG2 ILE 39 - H ASP 72 QD1 ILE 39 - H ASP 72 Upper H THR 15 - QD1 ILE 39 3.32 19 0.18 0.29 ++*+++++++++++++++ + peak 4475 QD1 ILE 39 - H THR 42 QD1 ILE 39 - H ASP 71 QD1 ILE 39 - H ASP 72 QD1 ILE 39 - H ALA 98 HA ALA 78 - HB2 ASP 81 Upper H THR 15 - HE2 LYS 41 4.86 8 0.03 0.15 + ++ + + *+ + peak 7049 HE2 LYS 41 - H THR 42 H THR 42 - HE2 LYS 61 H THR 42 - HB2 SER 75 Upper H THR 15 - HA SER 69 3.87 18 0.12 0.23 +++ ++++++ *++++++++ peak 5037 H VAL 30 - QD1 ILE 40 H VAL 30 - QG2 ILE 51 H VAL 30 - QG2 ILE 93 Upper QG2 THR 15 - H GLU 28 4.15 20 0.49 0.60 ++++++++++++++++++*+ peak 92 HB2 LEU 21 - H GLU 28 HB3 LEU 21 - H GLU 28 HG13 ILE 27 - H GLU 28 Upper QG2 THR 15 - H GLY 38 4.70 20 0.24 0.34 ++++++++*+++++++++++ peak 155 HG13 ILE 37 - H GLY 38 Upper QG2 THR 15 - H THR 67 4.30 17 0.09 0.20 ++++ ++++++++ +*++ + peak 6446 HB2 LEU 21 - H THR 67 HB3 LEU 21 - H THR 67 HG13 ILE 27 - H THR 67 QB ALA 78 - HB2 ASP 81 Upper H ILE 16 - QD1 ILE 16 3.74 17 0.08 0.15 +++++ +++ ++++*+ +++ peak 623 H ILE 16 - QD1 LEU 21 Upper H ILE 16 - QG2 VAL 18 4.40 18 0.11 0.29 +++++++ ++++*++++ ++ peak 5683 HB2 ASN 43 - HG2 MET 50 Upper H ILE 16 - HG13 ILE 27 4.69 11 0.02 0.08 +++ +++ + ++ *+ peak 4097 HG13 ILE 27 - H GLU 28 Upper H ILE 16 - QG2 VAL 68 4.09 9 0.02 0.10 *+ + + + ++ + + peak 5524 H GLU 28 - QG2 VAL 68 H ASN 43 - QG2 VAL 68 H ASN 43 - HG3 MET 50 H ASN 43 - HB3 ASP 71 H ASN 43 - HB3 PRO 74 Upper H ILE 16 - H ALA 98 4.21 14 0.06 0.15 +++ + +++ +++++ * + peak 4951 H GLU 28 - H ALA 98 H ASN 43 - H ALA 98 QD1 ILE 27 - HD3 PRO 49 Upper HA ILE 16 - QG2 VAL 18 3.38 15 0.06 0.15 ++++++++++++++ * peak 4418 QG2 VAL 18 - HA LYS 94 HA SER 29 - HB2 ASP 32 HB2 ASP 32 - HA THR 42 Upper HA ILE 16 - QD2 LEU 21 4.26 12 0.11 0.36 + *+++ +++++ + + peak 6332 QD2 LEU 21 - HA ILE 93 HA PRO 74 - HG2 LYS 77 HA PRO 74 - HG3 LYS 77 Upper HA ILE 16 - HB VAL 95 4.80 12 0.04 0.13 + + +++ + +++*++ peak 6876 HA LYS 94 - HB VAL 95 Upper HA ILE 16 - QG1 VAL 95 4.30 19 0.14 0.24 + +++++*++++++++++++ peak 6888 HA LYS 94 - QG1 VAL 95 Upper QG2 ILE 16 - HG LEU 21 3.46 8 0.03 0.17 + *+ + + + ++ peak 4517 HG LEU 21 - QG2 VAL 25 HG LEU 21 - QG1 VAL 30 HG LEU 21 - QG2 VAL 30 HD21 ASN 13 - QB ALA 98 Upper QG2 ILE 16 - H GLU 23 4.13 20 0.22 0.32 +++++++++++++*++++++ peak 6862 H GLU 23 - QG1 VAL 25 H GLU 23 - QG2 VAL 25 H GLU 23 - QG2 ILE 40 H GLU 23 - QD1 ILE 93 HB3 TYR 54 - HA LYS 94 HB2 ASP 84 - HA LYS 94 HA LYS 94 - HB2 PHE 97 Upper QG2 ILE 16 - H SER 29 3.79 20 0.17 0.22 *+++++++++++++++++++ peak 5024 H SER 29 - QG1 VAL 30 H SER 29 - QG2 VAL 30 H SER 29 - QG2 ILE 37 H SER 29 - QG2 THR 42 H SER 29 - QD1 ILE 51 H SER 29 - QG2 ILE 80 Upper QG2 ILE 16 - HB2 PHE 34 4.20 15 0.07 0.19 +* ++ ++++++ + ++++ peak 4841 QG2 ILE 16 - HB2 PHE 70 QG2 ILE 16 - HA ILE 80 QG2 ILE 16 - HB2 PHE 83 H GLY 22 - H GLY 38 H GLY 22 - HD21 ASN 91 H GLY 22 - QD PHE 97 Upper QG2 ILE 16 - QD PHE 34 2.78 7 0.03 0.14 + +* ++ + + peak 6795 QG1 VAL 30 - QD PHE 34 QG2 VAL 30 - QD PHE 34 QD PHE 34 - QG2 ILE 37 QD PHE 34 - QG2 ILE 40 H LEU 21 - H PHE 88 H PHE 88 - H ILE 93 Upper QG2 ILE 16 - H GLN 36 4.57 20 0.82 0.90 +*++++++++++++++++++ peak 5245 QG1 VAL 18 - H GLN 36 QG1 VAL 30 - H GLN 36 QG2 VAL 30 - H GLN 36 H GLN 36 - QG2 ILE 37 H GLN 36 - QD1 ILE 51 H GLN 36 - QD2 LEU 62 H GLN 36 - QG2 ILE 80 Upper QG2 ILE 16 - H ILE 37 3.15 20 0.37 0.43 ++++++++++++++++*+++ peak 745 H ILE 37 - QG2 ILE 37 H ILE 37 - QG2 ILE 80 Upper QG2 ILE 16 - HG3 MET 50 3.54 20 0.49 0.74 +*++++++++++++++++++ peak 4437 QG1 VAL 30 - HG3 MET 50 QG2 VAL 30 - HG3 MET 50 QG2 ILE 37 - HG3 MET 50 QG2 ILE 40 - HG3 MET 50 HG3 MET 50 - QD2 LEU 62 HG3 MET 50 - QG2 ILE 80 H VAL 30 - HA ASP 32 HA ASP 32 - H PHE 34 H PHE 34 - HA ASP 81 Upper QG2 ILE 16 - QE PHE 70 3.20 12 0.04 0.17 +* +++ ++++ +++ peak 5894 QG2 ILE 16 - QE PHE 83 QG2 ILE 37 - QE PHE 83 QG2 ILE 16 - HZ PHE 83 QG2 ILE 16 - HZ PHE 88 HA ARG 57 - H GLY 60 Upper QG2 ILE 16 - HZ PHE 70 3.44 8 0.04 0.24 +++ ++ + *+ peak 4508 QG1 VAL 30 - HZ PHE 70 QG2 ILE 37 - HZ PHE 70 QG2 ILE 40 - HZ PHE 70 HB2 ASN 13 - H VAL 18 HB3 ASN 14 - H PHE 70 Upper QG2 ILE 16 - H ILE 80 3.16 19 0.12 0.22 ++ +++++++++++++++*+ peak 957 QG2 ILE 37 - H ILE 80 H ILE 80 - QG2 ILE 80 Upper QG2 ILE 16 - HD1 TRP 82 3.75 6 0.02 0.07 ++ ++ * + peak 5585 QG1 VAL 30 - HD1 TRP 82 QG2 VAL 30 - HD1 TRP 82 QG2 ILE 37 - HD1 TRP 82 QG2 ILE 80 - HD1 TRP 82 H ILE 16 - H GLN 48 H ASN 43 - H GLN 48 Upper QG2 ILE 16 - HZ PHE 83 3.72 11 0.06 0.23 *+ ++++ + ++++ peak 5242 QG2 VAL 25 - HZ PHE 83 QG1 VAL 30 - HZ PHE 83 QG2 VAL 30 - HZ PHE 83 QG2 ILE 37 - HZ PHE 83 H LYS 35 - H ILE 37 H LYS 35 - H THR 99 Upper HG12 ILE 16 - HA VAL 25 3.85 20 0.12 0.22 +++++++++++++++++++* peak 4896 HA VAL 25 - QG2 THR 26 HA VAL 25 - QB ALA 98 Upper HG12 ILE 16 - HA3 GLY 38 5.08 20 0.20 0.26 +++++++++++++++++*++ peak 5348 HA3 GLY 38 - HG13 ILE 39 Upper HG12 ILE 16 - H ILE 39 3.33 20 0.11 0.19 +++++++++++++++*++++ peak 757 H ILE 39 - HG13 ILE 39 Upper HG12 ILE 16 - QD1 ILE 40 4.72 20 0.17 0.26 ++++++++++++++++*+++ peak 5442 HG3 LYS 35 - QD1 ILE 40 HG13 ILE 39 - QD1 ILE 40 QD1 ILE 40 - HG3 LYS 86 QD1 ILE 40 - QB ALA 98 Upper HG12 ILE 16 - HB3 PHE 97 5.19 20 0.24 0.32 +*++++++++++++++++++ peak 6961 HB3 PHE 97 - QB ALA 98 Upper HG13 ILE 16 - H GLU 58 4.06 7 0.01 0.07 + ++ ++ + * peak 5899 H GLU 58 - QG2 THR 59 Upper HG13 ILE 16 - HB3 GLU 58 3.68 8 0.05 0.34 * ++ + ++ + + peak 5900 HB3 GLU 58 - QG2 THR 59 Upper HG13 ILE 16 - HG2 GLU 58 4.18 12 0.04 0.34 + * + + ++ +++ + ++ peak 5902 HG2 GLU 58 - QG2 THR 59 Upper HG13 ILE 16 - HG3 GLU 58 4.25 17 0.12 0.19 ++ + +++*++ ++++++++ peak 5903 HG3 GLU 58 - QG2 THR 59 Upper HA PHE 17 - HB VAL 18 4.43 19 0.14 0.23 ++++++++++++++ +*+++ peak 4664 HA PHE 17 - HG3 GLN 19 HA PHE 17 - HB3 LYS 61 Upper HA PHE 17 - QD1 ILE 27 4.26 20 0.18 0.29 ++++++++++++++++++*+ peak 5578 HA PHE 17 - QB ALA 66 HA PHE 17 - QG1 VAL 95 H GLY 47 - HG3 MET 50 H GLY 47 - HB3 ASP 71 H GLY 47 - HG2 PRO 73 H GLY 47 - HB3 PRO 74 Upper HA PHE 17 - HB THR 67 3.39 11 0.06 0.20 ++ ++ +++ + +*+ peak 1160 HA PHE 17 - HB2 SER 96 HA ASP 32 - H PHE 34 H PHE 34 - HA ASP 81 Upper HB2 PHE 17 - HA THR 67 4.33 11 0.16 0.38 +++ + *+ ++ +++ peak 6763 HB2 TYR 54 - HA THR 67 HA THR 67 - HB2 ASP 72 HA PHE 88 - H ASN 91 Upper QD PHE 17 - HZ PHE 17 3.35 20 0.45 0.45 *+++++++++++++++++++ peak 4538 Upper QD PHE 17 - QB ALA 98 4.06 6 0.02 0.10 + +* + + + peak 5677 HH2 TRP 82 - QB ALA 98 HA2 GLY 20 - HB2 MET 50 HA VAL 30 - HB2 MET 50 HB THR 42 - HB2 MET 50 Upper HZ PHE 17 - HB VAL 18 4.63 6 0.02 0.12 ++* + + + peak 4790 HZ PHE 17 - HG3 GLN 19 HZ PHE 17 - HG12 ILE 40 HZ PHE 17 - HB3 LYS 61 Upper H VAL 18 - QG1 VAL 18 3.70 20 0.16 0.22 ++++++++++*+++++++++ peak 635 Upper H VAL 18 - H GLN 19 3.95 20 0.30 0.46 +*++++++++++++++++++ peak 40 H GLN 19 - H SER 96 Upper H VAL 18 - HB THR 67 5.03 8 0.02 0.09 ++ ++ +* ++ peak 6056 H ALA 66 - HB THR 67 HB THR 67 - H SER 96 Upper H VAL 18 - HB2 SER 96 3.71 18 0.11 0.21 ++++*+ ++++++++ ++++ peak 3958 H ALA 66 - HB2 SER 96 H SER 96 - HB2 SER 96 Upper H VAL 18 - QB ALA 98 3.98 16 0.08 0.19 ++ ++++++++ ++* ++ + peak 4918 H ALA 66 - QB ALA 98 H SER 96 - QB ALA 98 H ILE 16 - QG2 THR 26 QG2 THR 26 - H GLU 28 Upper HA VAL 18 - QD1 LEU 53 4.96 9 0.03 0.10 + ++ *+ + + + + peak 5801 HA ASN 24 - QD1 LEU 53 HA ASN 52 - QD1 LEU 53 QD1 LEU 53 - HA VAL 95 Upper HA VAL 18 - H LYS 94 4.19 11 0.07 0.19 * ++ +++++ + + + peak 6861 H LYS 94 - HA VAL 95 Upper HA VAL 18 - HB2 LYS 94 5.01 11 0.20 0.51 *++ ++ ++++ ++ peak 6867 HB2 LYS 94 - HA VAL 95 Upper HB VAL 18 - H GLN 19 3.50 9 0.05 0.21 +*+ ++ + +++ peak 642 H GLN 19 - HG3 GLN 19 Upper HB VAL 18 - H GLY 20 4.59 11 0.07 0.27 + ++ + ++ ++ * ++ peak 50 HG3 GLN 19 - H GLY 20 Upper HB VAL 18 - HA GLU 65 4.09 6 0.02 0.10 + * + + + + peak 1185 HG3 GLN 19 - HA GLU 65 HG12 ILE 40 - HA GLU 65 HA2 GLY 22 - H ALA 79 HA ILE 40 - H ALA 79 HA LYS 77 - H ALA 79 H ALA 79 - HA SER 89 Upper QG1 VAL 18 - QD1 ILE 40 3.02 13 0.04 0.13 ++++* + ++ + ++ + + peak 7162 QG2 ILE 39 - QD1 ILE 40 QD1 ILE 40 - QD1 ILE 51 Upper QG1 VAL 18 - H ASN 52 4.14 20 0.19 0.25 ++++++*+++++++++++++ peak 7218 QG1 VAL 30 - H ASN 52 QG2 VAL 30 - H ASN 52 QG2 ILE 37 - H ASN 52 QD1 ILE 51 - H ASN 52 H ASN 52 - QD2 LEU 62 Upper QG2 VAL 18 - H GLN 19 3.60 20 0.29 0.37 +++++++++++++++*++++ peak 44 Upper QG2 VAL 18 - QG1 VAL 68 3.41 20 0.41 0.49 +++++++++++++++++++* peak 1160 HA ASP 32 - H PHE 34 H PHE 34 - HA ASP 81 Upper H GLN 19 - HB2 GLN 19 3.82 10 0.03 0.09 +++ *++++++ peak 639 Upper H GLN 19 - HA SER 29 4.42 18 0.11 0.21 + +++ +++++*++++++++ peak 4416 HA SER 29 - H ALA 31 H ALA 31 - HA THR 42 HA SER 29 - H ILE 40 H ILE 40 - HA THR 42 H LYS 41 - HA THR 42 Upper HA GLN 19 - HE21 GLN 19 4.56 13 0.15 0.35 + +++++ + ++*+ ++ peak 540 Upper HA GLN 19 - HE22 GLN 19 4.12 6 0.05 0.30 ++ * + + + peak 548 Upper HB2 GLN 19 - H ALA 66 4.48 7 0.06 0.30 + * + ++ ++ peak 306 HG3 GLU 65 - H ALA 66 Upper HB3 GLN 19 - HE21 GLN 19 4.46 8 0.08 0.26 ++* + ++ + + peak 542 Upper HB3 GLN 19 - HE22 GLN 19 4.63 6 0.05 0.50 ++ * + + + peak 550 Upper HB3 GLN 19 - H GLY 20 3.88 15 0.18 0.42 + + ++++ ++++++* ++ peak 48 Upper HG2 GLN 19 - HE21 GLN 19 3.63 10 0.04 0.17 + +++ * ++++ + peak 543 Upper HG2 GLN 19 - H SER 29 3.53 20 0.18 0.22 +++++++++++++++*++++ peak 97 HB VAL 25 - H SER 29 HB3 GLU 28 - H SER 29 Upper HG3 GLN 19 - HE21 GLN 19 3.91 14 0.10 0.18 + ++++* ++ ++++ ++ peak 544 Upper H GLY 20 - QD1 LEU 21 4.74 13 0.05 0.12 ++ +++ +++++++* peak 4750 H GLY 20 - QG2 VAL 68 Upper H GLY 20 - H LYS 86 4.07 20 0.37 0.43 ++++++++*+++++++++++ peak 1127 H LYS 86 - H GLU 87 Upper H GLY 20 - QG2 ILE 93 3.88 15 0.07 0.20 + ++++ +++ ++ +++*+ peak 5509 H GLU 87 - QG2 ILE 93 QG2 THR 42 - H MET 50 QG2 THR 42 - H PHE 97 Upper HA2 GLY 20 - HB2 TYR 33 3.95 11 0.04 0.14 + ++ +++ + +++* peak 6936 HA VAL 30 - HB2 TYR 33 HB2 TYR 33 - HB THR 42 HB2 TYR 33 - HA2 GLY 64 H GLN 19 - H SER 96 H ALA 31 - H SER 96 Upper HA2 GLY 20 - H PHE 34 3.65 6 0.04 0.28 + + ++ *+ peak 4703 HA VAL 30 - H PHE 34 H PHE 34 - HB THR 42 H PHE 34 - HA2 GLY 64 HG3 PRO 49 - QD TYR 54 QD TYR 54 - HB2 GLU 65 QD TYR 54 - HG3 PRO 74 QD TYR 54 - HB2 LYS 77 QD TYR 54 - HB VAL 95 Upper HA2 GLY 20 - HB3 LYS 41 5.21 20 0.62 0.69 +++++++++++++++++*++ peak 7084 HA VAL 30 - HB3 LYS 41 HB3 LYS 41 - HB THR 42 HB3 LYS 41 - HA2 GLY 60 HB3 LYS 41 - HA2 GLY 64 Upper HA3 GLY 20 - HG2 GLU 87 4.45 16 0.14 0.30 + +++ ++++++++++ *+ peak 4854 HA3 GLY 20 - HB ILE 93 HA3 GLY 20 - HB2 LYS 94 HG LEU 21 - HZ PHE 88 HZ PHE 88 - QG2 VAL 95 Upper H LEU 21 - HG3 PRO 92 5.00 20 0.37 0.55 +++++*++++++++++++++ peak 4375 H ASP 71 - HG3 PRO 92 H GLY 90 - HG3 PRO 92 HG3 PRO 92 - H ILE 93 Upper HA LEU 21 - HG LEU 21 3.32 6 0.02 0.12 + ++ +*+ peak 1442 HA LEU 21 - QG2 VAL 95 Upper HA LEU 21 - QD1 LEU 21 3.85 20 0.08 0.12 +++++++*++++++++++++ peak 1474 Upper HA LEU 21 - H GLY 22 3.26 20 0.29 0.31 +++++++++*++++++++++ peak 57 Upper HA LEU 21 - H SER 69 3.70 6 0.02 0.12 + + + ++ * peak 913 H SER 69 - HB2 SER 69 Upper HA LEU 21 - H PHE 70 3.93 6 0.03 0.37 + *+ +++ peak 321 HB2 SER 69 - H PHE 70 Upper HB2 LEU 21 - HA VAL 25 4.23 20 0.18 0.28 *+++++++++++++++++++ peak 6573 HB3 LEU 21 - HA VAL 25 QB ALA 78 - HE1 TRP 82 HE1 TRP 82 - HD3 LYS 86 Upper HG LEU 21 - H GLY 22 3.81 20 0.18 0.33 ++++++++++++++++++*+ peak 60 H GLY 22 - QG2 VAL 95 Upper HG LEU 21 - QG2 ILE 93 3.61 10 0.05 0.23 + + ++ + ++*++ peak 6651 QG2 ILE 93 - QG2 VAL 95 HB ILE 16 - HA2 GLY 85 HB ILE 37 - HA2 GLY 85 HB2 LYS 44 - HA2 GLY 85 HB3 LYS 44 - HA2 GLY 85 HB3 GLU 65 - HA2 GLY 85 HB2 PRO 74 - HA2 GLY 85 HA2 GLY 85 - HB2 PRO 92 Upper HG LEU 21 - QG2 ILE 93 3.59 6 0.02 0.09 + + + * + + peak 4892 QG2 ILE 93 - QG2 VAL 95 QG2 THR 15 - H VAL 25 HB2 LEU 21 - H VAL 25 HB3 LEU 21 - H VAL 25 H VAL 25 - HG13 ILE 27 H VAL 25 - HG13 ILE 37 Upper HG LEU 21 - H SER 96 3.98 15 0.07 0.17 * +++++++ +++++++ peak 450 QG2 VAL 95 - H SER 96 Upper HG LEU 21 - HA SER 96 4.39 20 0.98 1.00 +++++++++++*++++++++ peak 6954 QG2 VAL 95 - HA SER 96 Upper QD1 LEU 21 - H VAL 30 3.96 20 0.23 0.33 +++++++++++++++++++* peak 4918 H VAL 30 - QG2 VAL 68 H ILE 16 - QG2 THR 26 QG2 THR 26 - H GLU 28 Upper QD1 LEU 21 - H PHE 34 4.13 14 0.09 0.27 + +*+++++ +++++ + peak 1198 H PHE 34 - QG2 VAL 68 HA ILE 40 - H ASP 81 HA LYS 77 - H ASP 81 HA LYS 77 - H ASP 84 Upper QD1 LEU 21 - H LYS 35 3.91 11 0.05 0.14 + *+ ++++ + + + + peak 4798 QD1 LEU 21 - H ASN 52 QD1 LEU 21 - H GLY 64 QD1 LEU 21 - H LYS 94 H LEU 21 - HA LYS 63 H LEU 21 - HA3 GLY 64 HA3 GLY 64 - H ILE 93 H LEU 21 - HA VAL 68 H LEU 21 - HA ALA 79 H LEU 21 - HA3 GLY 85 Upper QD1 LEU 21 - QG2 ILE 51 3.73 8 0.02 0.12 + +* + + +++ peak 6298 QD1 LEU 21 - QG2 ILE 93 QG2 ILE 39 - H ASP 72 QD1 ILE 39 - H ASP 72 Upper QD1 LEU 21 - QG2 ILE 51 3.17 19 0.10 0.18 +++*++++++++++++++ + peak 4475 QD1 LEU 21 - QG2 ILE 93 HA ALA 78 - HB2 ASP 81 Upper QD1 LEU 21 - HA3 GLY 64 3.92 18 0.14 0.33 ++ ++++++++++++*+ ++ peak 6576 QD1 LEU 21 - HA VAL 68 HG2 LYS 41 - H ASP 72 HG2 LYS 41 - H TRP 82 HG3 LYS 45 - H TRP 82 HB3 LEU 53 - H TRP 82 QB ALA 78 - H TRP 82 Upper QD2 LEU 21 - H GLY 22 4.24 20 0.28 0.36 +*++++++++++++++++++ peak 61 H GLY 22 - QD1 ILE 80 Upper QD2 LEU 21 - H ILE 80 3.44 12 0.03 0.10 + ++ + +++*+ + ++ peak 960 H ILE 80 - QD1 ILE 80 Upper QD2 LEU 21 - H ASP 81 4.03 14 0.06 0.23 +++++*++ + ++++ + peak 371 QD1 ILE 80 - H ASP 81 QD1 ILE 80 - H ASP 84 Upper QD2 LEU 21 - HB3 PHE 88 3.91 12 0.04 0.20 ++++ + *+ +++ ++ peak 6301 QD2 LEU 21 - HB3 PHE 97 H ASN 13 - H ASP 72 H ILE 39 - H ASP 72 H VAL 68 - H ASP 72 Upper QD2 LEU 21 - HB3 PHE 97 3.85 6 0.02 0.09 + + + * + + peak 5497 QD1 ILE 80 - HB3 PHE 97 QG2 THR 42 - HD2 PRO 49 Upper H GLY 22 - H GLU 23 3.82 20 0.24 0.36 ++++++++++++*+++++++ peak 1074 H GLY 22 - H ILE 39 H GLY 22 - H VAL 68 H GLY 22 - H ALA 79 Upper H GLY 22 - H GLU 23 3.99 16 0.08 0.19 +++++ + ++++* ++++ + peak 63 Upper H GLY 22 - QB ALA 79 3.63 6 0.02 0.12 +++ * ++ peak 4733 H VAL 30 - QB ALA 79 H PHE 34 - QB ALA 79 QB ALA 79 - H ASP 81 QB ALA 79 - H ASP 84 HB3 GLN 19 - HD2 LYS 86 HB3 GLN 19 - HB3 GLU 87 HB3 GLN 19 - HG13 ILE 93 HB3 GLN 19 - HB3 LYS 94 HB3 GLN 19 - HG2 LYS 94 Upper HA3 GLY 22 - HB ILE 40 4.37 20 0.13 0.18 +++++++++++++*++++++ peak 5412 HA GLU 23 - HB ILE 40 HB3 SER 29 - HB ILE 40 HA3 GLY 38 - HB ILE 40 HA ILE 39 - HB ILE 40 HB ILE 40 - HB THR 67 Upper HA3 GLY 22 - QG2 ILE 40 4.72 20 0.56 0.58 *+++++++++++++++++++ peak 5414 HB3 SER 29 - QG2 ILE 40 HA3 GLY 38 - QG2 ILE 40 HA ILE 39 - QG2 ILE 40 Upper HA3 GLY 22 - HG13 ILE 40 4.94 17 0.11 0.24 +++++*+++++ +++ + ++ peak 5423 HA GLU 23 - HG13 ILE 40 HB3 SER 29 - HG13 ILE 40 HA3 GLY 38 - HG13 ILE 40 HA ILE 39 - HG13 ILE 40 HG13 ILE 40 - HB THR 67 Upper HA3 GLY 22 - QD1 ILE 40 4.41 19 0.14 0.32 ++*++++++++++ ++++++ peak 5427 HA GLU 23 - QD1 ILE 40 HB3 SER 29 - QD1 ILE 40 HA3 GLY 38 - QD1 ILE 40 HA ILE 39 - QD1 ILE 40 QD1 ILE 40 - HB THR 67 Upper HA3 GLY 22 - QD1 ILE 80 4.08 17 0.08 0.24 +++++++++++++++* + peak 4533 HA GLN 36 - QD1 ILE 80 QD1 ILE 80 - HB2 SER 96 HB2 ASN 13 - HG3 PRO 73 HB3 ASN 14 - HG3 PRO 73 HB3 ASN 14 - HB VAL 95 Upper H GLU 23 - HB2 GLU 23 3.11 20 0.42 0.43 ++*+++++++++++++++++ peak 660 H GLU 23 - HB VAL 25 Upper H GLU 23 - QD1 ILE 39 3.79 20 0.17 0.23 +++++++++++++++*++++ peak 1997 H ILE 39 - QD1 ILE 39 Upper HB3 GLU 23 - HG2 GLU 23 2.95 14 0.02 0.04 ++ +++ +++ ++++ +* peak 1507 Upper HG2 GLU 23 - HB ILE 40 4.88 12 0.04 0.12 ++++ + + + +*+ ++ peak 4865 HG2 GLU 23 - HG2 ARG 57 HG2 ARG 57 - HG3 GLU 58 HG2 GLU 23 - HG3 ARG 57 HG3 ARG 57 - HG3 GLU 58 HG2 GLU 23 - QB ALA 79 Upper H ASN 24 - QG1 VAL 68 4.17 20 0.41 0.53 +++++++++++++++++*++ peak 6080 H ASN 52 - QG1 VAL 68 QG1 VAL 68 - H LYS 94 HA ILE 51 - QG2 THR 67 HA TYR 54 - QG2 THR 67 QG2 THR 67 - HA PHE 70 Upper HA ASN 24 - QG1 VAL 25 4.29 13 0.06 0.27 + + ++++++ +* + + + peak 4887 QG1 VAL 25 - HA ASN 52 Upper HA ASN 24 - HB3 LEU 53 5.19 20 0.37 0.41 ++++++++++++*+++++++ peak 5796 HA LYS 35 - HB3 LEU 53 HA ASN 52 - HB3 LEU 53 HB3 LEU 53 - HA VAL 95 Upper HB2 ASN 24 - H VAL 25 4.20 10 0.06 0.16 +++ + + ++ +*+ peak 74 Upper HB3 ASN 24 - H VAL 25 4.30 7 0.03 0.19 ++ + + * + + peak 75 Upper HD21 ASN 24 - QG1 VAL 25 3.78 18 0.09 0.20 +++++ +++++*+ ++++++ peak 4878 QG1 VAL 25 - QE PHE 70 QG1 VAL 25 - QE PHE 83 QG1 VAL 25 - HZ PHE 83 QG1 VAL 25 - QE PHE 88 QG1 VAL 25 - HZ PHE 88 Upper H VAL 25 - QG2 VAL 25 3.55 20 0.24 0.28 ++*+++++++++++++++++ peak 1549 Upper H VAL 25 - H THR 26 4.28 20 0.31 0.34 +++++++++++++++++++* peak 78 Upper H VAL 25 - H PHE 34 4.47 20 0.20 0.28 +++++++++++++++*++++ peak 5181 H PHE 34 - QE PHE 34 H PHE 34 - QE TYR 54 Upper HB VAL 25 - H THR 26 3.41 20 0.43 0.46 +++++++++++++++++++* peak 80 H THR 26 - HB3 GLU 28 Upper HB VAL 25 - H THR 26 3.79 20 0.06 0.09 +++++*++++++++++++++ peak 4087 Upper HB VAL 25 - QD1 LEU 53 4.00 16 0.24 0.45 + +++ ++++++++*+ ++ peak 4771 HG2 PRO 49 - QD1 LEU 53 QD1 LEU 53 - HB2 GLU 65 QD1 LEU 53 - HB2 LYS 77 HA3 GLY 20 - H LYS 35 HA3 GLY 20 - H ASN 52 HA3 GLY 20 - H GLY 64 HA3 GLY 20 - H LYS 94 Upper HB VAL 25 - QD2 LEU 53 4.15 19 0.06 0.13 ++++++++++ ++++++*++ peak 7019 HG2 PRO 49 - QD2 LEU 53 HB2 PHE 17 - H THR 99 HB2 ASP 72 - H THR 99 Upper H THR 26 - HB THR 26 3.54 20 0.16 0.21 ++++++++++++*+++++++ peak 677 H THR 26 - HA LEU 53 Upper H THR 26 - QG2 THR 26 3.36 7 0.01 0.06 + + + + + + * peak 678 H THR 26 - QB ALA 98 Upper H THR 26 - QB ALA 98 4.98 17 0.06 0.15 *+++++++ +++++ ++++ peak 6989 H GLY 38 - QB ALA 98 HZ2 TRP 82 - QB ALA 98 QD PHE 97 - QB ALA 98 Upper HA THR 26 - HB THR 26 2.41 20 0.21 0.23 +++++++++++++++++++* peak 1556 HA THR 26 - HA LEU 53 Upper HA THR 26 - QG2 ILE 27 4.28 6 0.03 0.21 * + ++ ++ peak 4948 HB THR 26 - QG2 ILE 27 QG2 ILE 27 - HA GLN 48 QG2 ILE 27 - HA LEU 53 Upper H ILE 27 - QG2 ILE 27 3.27 6 0.02 0.08 ++ + +* + peak 685 H ILE 27 - QD1 ILE 27 Upper HA ILE 27 - QD1 ILE 27 3.66 15 0.10 0.15 +++*+++ +++ + ++ ++ peak 1602 Upper HB ILE 27 - QG2 ILE 51 4.31 7 0.03 0.15 + ++ + + * + peak 5553 HB3 ASN 43 - H THR 46 Upper HB ILE 27 - QG2 ILE 51 2.97 6 0.02 0.11 ++++* + peak 6848 QD2 LEU 21 - QG2 ILE 93 QD1 ILE 80 - QG2 ILE 93 Upper HG12 ILE 27 - H GLU 28 3.83 20 0.22 0.40 +++++++++++*++++++++ peak 91 H GLU 28 - HD2 LYS 44 H GLU 28 - HD3 LYS 44 H GLU 28 - HB2 MET 50 H GLU 28 - QB ALA 79 Upper HG12 ILE 27 - H ALA 31 3.87 20 0.76 0.81 +++++++++++++++++*++ peak 4159 H ALA 31 - HG12 ILE 40 HG12 ILE 40 - H LYS 41 Upper HG12 ILE 27 - QE MET 50 3.05 8 0.07 0.22 +++ + ++ *+ peak 2481 HG12 ILE 40 - QE MET 50 HD2 LYS 41 - QE MET 50 HD3 LYS 41 - QE MET 50 HB2 MET 50 - QE MET 50 Upper HG12 ILE 27 - H ILE 51 4.14 20 0.26 0.35 +++++++++++++*++++++ peak 223 HB2 MET 50 - H ILE 51 Upper HG12 ILE 27 - QG2 ILE 51 4.16 14 0.04 0.13 ++++* +++ ++ +++ + peak 5734 HG12 ILE 40 - QG2 ILE 51 HB2 MET 50 - QG2 ILE 51 Upper HG12 ILE 27 - QD1 ILE 51 4.06 20 0.18 0.29 ++*+++++++++++++++++ peak 5746 HB ILE 40 - QD1 ILE 51 HD2 LYS 44 - QD1 ILE 51 HD3 LYS 44 - QD1 ILE 51 HB2 MET 50 - QD1 ILE 51 QD1 ILE 51 - QB ALA 79 QD1 ILE 51 - HD2 LYS 94 QD1 ILE 51 - HD3 LYS 94 Upper H GLU 28 - HB3 GLU 28 3.13 20 0.32 0.41 +++++*++++++++++++++ peak 689 H GLU 28 - HG2 PRO 49 Upper H GLU 28 - HB THR 42 3.74 20 0.35 0.41 ++*+++++++++++++++++ peak 4172 HB THR 42 - H ASN 43 Upper HA GLU 28 - HG2 GLU 28 3.27 11 0.12 0.26 +* + + +++ ++ + + peak 1627 HG2 GLU 28 - HB2 SER 29 HG2 GLU 28 - HA LYS 44 Upper HA GLU 28 - HG2 GLU 28 3.44 11 0.04 0.11 +* + + +++ ++ + + peak 1612 Upper HA GLU 28 - HG3 GLU 28 3.54 9 0.08 0.25 + *+ ++ + + + + peak 1633 Upper HA GLU 28 - H SER 29 3.14 6 0.01 0.04 + * + +++ peak 694 H SER 29 - HB2 SER 29 Upper HB2 GLU 28 - QB ALA 31 3.92 17 0.09 0.19 ++ ++++++*++++ ++++ peak 7020 HB2 GLU 28 - HG2 LYS 44 HB2 GLU 28 - HB ILE 51 HB3 ASN 13 - H THR 99 HB3 PHE 17 - H THR 99 HB3 ASP 72 - H THR 99 HB2 ASP 81 - H THR 99 Upper HB3 GLU 28 - QB ALA 31 4.22 9 0.02 0.05 * + + + + +++ + peak 6446 HB3 GLU 28 - HG2 LYS 44 HB3 GLU 28 - HB ILE 51 QB ALA 78 - HB2 ASP 81 Upper HG2 GLU 28 - H SER 29 4.13 9 0.11 0.29 + ++ ++ * + + + peak 98 H SER 29 - HG2 MET 50 H SER 29 - HB3 LYS 86 Upper HG2 GLU 28 - H ILE 51 4.39 20 0.61 0.67 ++*+++++++++++++++++ peak 225 HG2 MET 50 - H ILE 51 H ILE 51 - HB3 LYS 86 Upper HG3 GLU 28 - H SER 29 4.29 12 0.18 0.35 ++ ++ + +++ *+ + + peak 99 H SER 29 - HE2 LYS 86 Upper HG3 GLU 28 - QB ALA 31 4.06 16 0.10 0.25 ++*+++ +++++ +++++ peak 5524 HG3 GLU 28 - HB2 LYS 41 HG3 GLU 28 - HG2 LYS 44 HG3 GLU 28 - HB ILE 51 HG3 GLU 28 - QG2 THR 67 HG3 GLU 28 - HG12 ILE 80 H ASN 43 - HG3 MET 50 H ASN 43 - HB3 ASP 71 H ASN 43 - HB3 PRO 74 Upper H SER 29 - QB ALA 31 3.64 6 0.04 0.17 +++ * ++ peak 4733 H SER 29 - HB2 LYS 41 H SER 29 - HB ILE 51 H SER 29 - QG2 THR 67 HB3 GLN 19 - HD2 LYS 86 HB3 GLN 19 - HB3 GLU 87 HB3 GLN 19 - HG13 ILE 93 HB3 GLN 19 - HB3 LYS 94 HB3 GLN 19 - HG2 LYS 94 Upper H VAL 30 - QB ALA 31 3.85 20 0.24 0.29 +++++*++++++++++++++ peak 5036 H VAL 30 - HB2 LYS 41 H VAL 30 - HB ILE 51 H VAL 30 - HG12 ILE 80 Upper H VAL 30 - HB2 TYR 33 4.00 14 0.05 0.12 + ++++ +++++++ + * peak 4117 HB2 TYR 33 - H PHE 34 Upper H VAL 30 - QE PHE 70 3.13 11 0.05 0.19 + + + ++ ++* ++ + peak 5502 H VAL 30 - QE PHE 83 H VAL 30 - QE PHE 88 H VAL 30 - HZ PHE 88 HA ASP 12 - QG2 THR 42 QG2 THR 42 - HA PRO 49 Upper HA VAL 30 - HB2 TYR 33 3.99 6 0.01 0.07 + * + +++ peak 6937 HA VAL 30 - HE3 LYS 41 HA VAL 30 - HB3 TRP 82 HB3 PHE 17 - H SER 96 Upper HA VAL 30 - H ASN 43 3.64 20 0.45 0.51 ++*+++++++++++++++++ peak 186 HB THR 42 - H ASN 43 Upper HB VAL 30 - QD1 LEU 53 4.10 17 0.08 0.22 + ++ +++++ *++++++++ peak 1140 HB3 LYS 35 - QD1 LEU 53 HB3 GLN 48 - QD1 LEU 53 QD1 LEU 53 - HG2 GLU 65 QD1 LEU 53 - HB2 PHE 88 QD1 LEU 53 - HB3 PRO 92 QD1 LEU 53 - HG3 PRO 92 H GLN 19 - H SER 29 H SER 29 - H ALA 31 H SER 29 - H ILE 40 Upper HB VAL 30 - QD1 LEU 53 4.56 6 0.02 0.13 + +* +++ peak 5411 HB3 LYS 35 - QD1 LEU 53 HB3 GLN 48 - QD1 LEU 53 QD1 LEU 53 - HG2 GLU 65 QD1 LEU 53 - HB2 PHE 88 QD1 LEU 53 - HB3 PRO 92 QD1 LEU 53 - HG3 PRO 92 H ILE 40 - HA PHE 70 Upper QG1 VAL 30 - H ALA 31 2.95 18 0.11 0.21 ++++++++++* +++ ++++ peak 108 QG2 VAL 30 - H ALA 31 H ALA 31 - QG2 ILE 40 Upper QG1 VAL 30 - H ASP 32 3.53 19 0.12 0.24 +++++*+++++ ++++++++ peak 6900 QG2 VAL 30 - H ASP 32 H ASP 32 - QD1 ILE 51 H ASP 32 - QG2 ILE 80 HG12 ILE 37 - QG2 VAL 95 HB VAL 68 - QG2 VAL 95 HG12 ILE 93 - QG2 VAL 95 Upper QG1 VAL 30 - HB2 TYR 33 3.95 14 0.06 0.17 ++++ ++ ++ ++ ++ +* peak 4740 QG2 VAL 30 - HB2 TYR 33 HA ILE 16 - H GLN 19 H GLN 19 - HA ILE 93 H GLN 19 - HA LYS 94 Upper QG1 VAL 30 - QD TYR 33 3.30 20 0.13 0.30 ++++++++*+++++++++++ peak 6263 QG2 VAL 30 - QD TYR 33 HB3 LYS 41 - HA ASP 71 Upper QG1 VAL 30 - HA PHE 34 3.44 19 0.14 0.21 +++++++++++++*+++ ++ peak 4478 QG2 VAL 30 - HA PHE 34 HA PHE 34 - QG2 ILE 37 HA PHE 34 - QG2 ILE 80 HA ALA 78 - HB3 ASP 81 Upper QG1 VAL 30 - H LYS 35 3.95 12 0.04 0.14 + ++ + + + + * ++++ peak 5861 QG2 VAL 30 - H LYS 35 H LYS 35 - QG2 ILE 37 H LYS 35 - QD1 ILE 51 H LYS 35 - QD2 LEU 62 HB THR 55 - HA LYS 61 HB THR 55 - HA LEU 62 Upper QG1 VAL 30 - HG2 PRO 49 3.73 20 0.21 0.35 ++++++++++++*+++++++ peak 5495 QG2 VAL 30 - HG2 PRO 49 QG2 ILE 40 - HG2 PRO 49 HG2 PRO 49 - QG2 ILE 80 HG2 GLU 28 - QG2 THR 42 QG2 THR 42 - HB2 PRO 49 Upper QG1 VAL 30 - HD3 PRO 49 3.94 6 0.12 0.52 ++ ++ * + peak 4454 QG2 VAL 30 - HD3 PRO 49 QG2 ILE 40 - HD3 PRO 49 HD3 PRO 49 - QG2 ILE 80 HB VAL 25 - HA SER 29 HA PRO 73 - HB2 LYS 77 HA PRO 74 - HB2 LYS 77 Upper QG1 VAL 30 - H LEU 62 3.63 20 0.12 0.16 ++++++++++++++*+++++ peak 878 QG2 VAL 30 - H LEU 62 H LEU 62 - QD2 LEU 62 Upper H ALA 31 - H TYR 33 3.19 7 0.02 0.09 + + ++ + + * peak 4979 H ALA 31 - H GLN 36 H ALA 31 - QD PHE 83 QD1 ILE 27 - QD1 ILE 40 QD1 ILE 27 - QG2 ILE 51 QD1 ILE 27 - QD1 LEU 53 QD1 ILE 27 - QG2 ILE 93 Upper H ALA 31 - H ILE 39 4.18 20 0.37 0.39 +++++++++*++++++++++ peak 1091 H ILE 39 - H ILE 40 Upper H ALA 31 - HG12 ILE 39 4.63 20 0.49 0.53 +++++++*++++++++++++ peak 4153 HG12 ILE 39 - H ILE 40 Upper H ALA 31 - QD1 ILE 39 4.51 20 0.19 0.28 +++++++*++++++++++++ peak 4155 QD1 ILE 39 - H ILE 40 Upper H ALA 31 - HB ILE 40 3.76 20 0.18 0.27 +++++*++++++++++++++ peak 4157 HB ILE 40 - H LYS 41 Upper H ALA 31 - QG2 ILE 40 3.36 20 0.34 0.37 +++++++++++++*++++++ peak 2018 H ILE 40 - QG2 ILE 40 Upper H ALA 31 - HG13 ILE 40 3.83 20 0.22 0.27 ++++++++++++++++*+++ peak 2032 H ILE 40 - HG13 ILE 40 Upper H ALA 31 - HG13 ILE 40 4.09 9 0.02 0.11 +++ + + *+ + + peak 4160 HG13 ILE 40 - H LYS 41 Upper H ALA 31 - HB3 MET 50 4.33 20 0.15 0.25 ++++++++++++++*+++++ peak 5966 H LYS 41 - HB3 MET 50 QG2 VAL 30 - H LEU 53 H LEU 53 - QD2 LEU 62 Upper HA ALA 31 - HB ILE 39 5.10 7 0.02 0.10 ++* ++ + + peak 5365 HA2 GLY 38 - HB ILE 39 Upper HA ALA 31 - HG12 ILE 40 4.15 7 0.06 0.24 + + + + +* + peak 4522 HB2 ASN 14 - H PHE 70 Upper HA ALA 31 - HA ASP 84 4.23 20 0.13 0.15 ++*+++++++++++++++++ peak 7165 HD3 PRO 73 - HA ASP 84 HA ASP 84 - HA2 GLY 85 Upper QB ALA 31 - H ASP 32 2.78 10 0.03 0.17 + * + + ++ ++++ peak 111 H ASP 32 - HB ILE 51 H ASP 32 - HG12 ILE 80 Upper QB ALA 31 - HB3 ASP 32 4.72 20 0.21 0.27 +*++++++++++++++++++ peak 5127 HB3 ASP 32 - HB ILE 51 HB3 ASP 32 - HG12 ILE 80 Upper QB ALA 31 - HA ILE 40 4.49 20 0.42 0.53 ++++++++*+++++++++++ peak 5431 HA ILE 40 - HB2 LYS 41 Upper QB ALA 31 - H LYS 41 3.25 20 0.14 0.21 +++++++++++*++++++++ peak 768 H LYS 41 - HB2 LYS 41 H LYS 41 - HB ILE 51 Upper QB ALA 31 - HG3 LYS 41 2.40 20 0.45 0.60 *+++++++++++++++++++ peak 2088 HB2 LYS 41 - HG3 LYS 41 Upper QB ALA 31 - QG2 THR 42 4.36 8 0.07 0.40 + ++*+ + + + peak 5492 HB2 LYS 41 - QG2 THR 42 QG2 THR 42 - HG2 LYS 44 QG2 THR 42 - HB ILE 51 QG2 THR 42 - QG2 THR 67 Upper QB ALA 31 - HB3 MET 50 3.99 18 0.15 0.35 +++++*+++ + ++++++++ peak 5664 HB2 LYS 41 - HB3 MET 50 HB3 MET 50 - HB ILE 51 Upper QB ALA 31 - H ASP 81 3.94 11 0.07 0.25 + *++++++ +++ peak 369 HG12 ILE 80 - H ASP 81 HG12 ILE 80 - H ASP 84 Upper H ASP 32 - HG2 LYS 35 3.91 20 0.22 0.31 +++++++++++++++++++* peak 4968 H ASP 32 - HD2 LYS 35 H ASP 32 - HB ILE 80 QG2 ILE 27 - QD2 LEU 53 Upper HA ASP 32 - HG3 LYS 35 3.59 8 0.02 0.08 ++ ++ * + + + peak 4704 HG3 LYS 35 - HB THR 59 HG3 LYS 35 - HA ASP 81 QD TYR 54 - HB2 LYS 61 QD TYR 54 - HB3 GLU 65 QD TYR 54 - HB2 PRO 74 QD TYR 54 - HB2 LYS 94 Upper HA ASP 32 - HE2 LYS 35 3.23 6 0.02 0.18 + +* +++ peak 6343 HA ASP 32 - HE3 LYS 35 HE2 LYS 35 - HA ASP 81 HE3 LYS 35 - HA ASP 81 HA ASP 72 - HD2 PRO 74 Upper HA ASP 32 - HE2 LYS 35 3.19 12 0.05 0.21 ++ + + +++* ++++ peak 5970 HA ASP 32 - HE3 LYS 35 HE2 LYS 35 - HA ASP 81 HE3 LYS 35 - HA ASP 81 H ASP 56 - H LYS 63 H LYS 63 - H PHE 70 Upper HB2 ASP 32 - H TYR 33 3.45 18 0.11 0.25 +*+++++++ ++ +++++++ peak 114 H TYR 33 - HB3 PHE 34 Upper HB2 ASP 32 - HA ILE 80 4.43 14 0.13 0.31 + ++++*++++ +++ + peak 4530 HB3 PHE 34 - HA ILE 80 HB3 PHE 70 - HA ILE 80 HA ILE 80 - HB3 ASP 84 HB2 ASN 14 - HG3 PRO 73 HB2 ASN 14 - HB VAL 95 Upper H TYR 33 - QD TYR 33 4.00 20 0.18 0.21 ++++*+++++++++++++++ peak 715 Upper H TYR 33 - QD TYR 33 3.87 8 0.02 0.06 + + + + * +++ peak 4660 QD TYR 33 - QD PHE 83 Upper H TYR 33 - HA PHE 34 3.90 14 0.07 0.17 +*+ +++++ ++ ++++ peak 7155 HA PHE 34 - QD PHE 83 Upper HA TYR 33 - HB3 GLN 36 4.72 6 0.04 0.19 *+ ++ ++ peak 7036 HB3 GLN 36 - HA ILE 37 HB3 GLN 36 - HB THR 99 Upper HA TYR 33 - HZ PHE 83 4.19 7 0.04 0.25 + + ++++ * peak 5824 HA TYR 33 - QE PHE 88 HA TYR 33 - HZ PHE 88 QD2 LEU 21 - QD2 LEU 53 QD2 LEU 53 - QD1 ILE 80 Upper HB2 TYR 33 - H PHE 34 3.66 20 0.44 0.53 +++++++++++++++++++* peak 118 Upper HB2 TYR 33 - QD PHE 34 4.57 6 0.03 0.16 + + + ++* peak 5141 Upper HB3 TYR 33 - H PHE 34 2.96 9 0.04 0.14 + +*+ + + ++ + peak 119 Upper QD TYR 33 - H PHE 34 3.85 12 0.10 0.27 +++++ + + *+ +++ peak 123 Upper QE TYR 33 - HZ PHE 83 3.70 11 0.05 0.15 ++ * +++ +++ ++ peak 4532 QE TYR 33 - QE PHE 88 QE TYR 33 - HZ PHE 88 HB2 ASN 13 - HB3 PRO 73 HB3 ASN 14 - HB3 PRO 73 Upper QE TYR 33 - HB3 SER 89 3.95 7 0.03 0.11 ++ + * + + + peak 6733 HB2 SER 29 - QD PHE 88 QD PHE 88 - HB3 SER 89 Upper H PHE 34 - HB2 PHE 34 3.41 20 0.18 0.25 ++++++++++++++++++*+ peak 718 H PHE 34 - HB2 PHE 70 H PHE 34 - HA ILE 80 H PHE 34 - HB2 PHE 83 Upper H PHE 34 - QE PHE 70 3.55 12 0.04 0.12 ++++ +++ *+++ + peak 6628 H PHE 34 - QE PHE 83 H PHE 34 - HZ PHE 83 H PHE 34 - QE PHE 88 H PHE 34 - HZ PHE 88 HB2 LYS 45 - H ASP 84 HB3 LYS 45 - H ASP 84 HG3 PRO 73 - H ASP 84 H ASP 81 - HB VAL 95 H ASP 84 - HB VAL 95 Upper HB2 PHE 34 - H PHE 83 3.24 7 0.02 0.06 * ++++ ++ peak 977 HA ILE 80 - H PHE 83 H PHE 83 - HB2 PHE 83 Upper HB3 PHE 34 - H ASP 71 3.94 15 0.06 0.17 ++ +++ +++++*++ ++ peak 326 HB3 PHE 70 - H ASP 71 Upper QD PHE 34 - HB3 ASN 43 4.30 6 0.02 0.09 + * + +++ peak 5824 HB3 ASN 43 - H THR 46 QD2 LEU 21 - QD2 LEU 53 QD2 LEU 53 - QD1 ILE 80 Upper QD PHE 34 - H ALA 78 3.75 9 0.02 0.07 + ++ *++ + + + peak 6665 H THR 46 - H ALA 78 H ALA 76 - H ALA 78 HA GLN 48 - HD2 LYS 86 HA ASP 56 - HD2 LYS 86 HA PHE 83 - HD2 LYS 86 HD2 LYS 86 - HA PRO 92 Upper QE PHE 34 - HB2 PHE 83 4.15 6 0.02 0.12 + ++ ++* peak 6432 HZ PHE 34 - HB2 PHE 83 HD21 ASN 13 - QB ALA 78 HE22 GLN 19 - QB ALA 78 HE22 GLN 48 - QB ALA 78 QB ALA 78 - QE PHE 83 QB ALA 78 - HZ PHE 88 Upper H LYS 35 - HB3 LYS 35 3.27 20 0.26 0.28 ++++++++++++*+++++++ peak 727 Upper H LYS 35 - HG3 LYS 35 3.60 20 0.39 0.46 ++++++*+++++++++++++ peak 729 Upper H LYS 35 - HG3 LYS 35 3.93 15 0.06 0.13 ++ *++++++++++++ peak 1824 HG3 LYS 35 - H LYS 94 Upper H LYS 35 - HD2 LYS 35 4.74 19 0.18 0.33 ++++++++++++ +++*+++ peak 1834 HD2 LYS 35 - H LYS 94 Upper H LYS 35 - HA GLN 36 5.06 18 0.11 0.23 +*++++++++ ++++++++ peak 5262 HA GLN 36 - H ASN 52 HA GLN 36 - H GLY 64 HA GLN 36 - H LYS 94 Upper H LYS 35 - QD1 ILE 51 4.43 20 0.23 0.34 ++++++++++++++++*+++ peak 7035 QD1 ILE 51 - H ASN 52 QD1 ILE 51 - H GLY 64 QD1 ILE 51 - H LYS 94 Upper H LYS 35 - QG2 ILE 93 3.59 6 0.02 0.07 + + *+ + + peak 4378 H ASN 52 - QG2 ILE 93 QG2 ILE 93 - H LYS 94 Upper HB2 LYS 35 - H GLN 36 3.05 20 0.61 0.74 *+++++++++++++++++++ peak 134 Upper HB3 LYS 35 - H GLN 36 3.43 20 0.64 0.71 +++++++++++++++++++* peak 135 Upper HD3 LYS 35 - H ILE 37 3.99 8 0.04 0.15 ++ + ++ + +* peak 6079 H ILE 37 - HG12 ILE 39 H ILE 37 - HB ILE 40 H ILE 37 - HD2 LYS 44 H ILE 37 - HD3 LYS 44 H ILE 37 - HB2 MET 50 H ILE 37 - HB3 LYS 61 H ILE 37 - HD2 LYS 61 H ILE 37 - HD3 LYS 61 H ILE 37 - QB ALA 79 H ILE 37 - HD2 LYS 94 H ILE 37 - HD3 LYS 94 HA THR 42 - QG2 THR 67 QG2 THR 67 - HA ALA 98 Upper HD3 LYS 35 - HG12 ILE 40 2.40 20 0.17 0.21 +++++++++++++*++++++ peak 2027 HB ILE 40 - HG12 ILE 40 Upper HD3 LYS 35 - HB3 ASP 81 4.82 17 0.25 0.38 ++*+ ++++++++ ++++ + peak 6552 HD2 LYS 45 - HB3 ASP 81 HD3 LYS 45 - HB3 ASP 81 HB2 LEU 53 - HB3 ASP 81 HB ILE 80 - HB3 ASP 81 Upper H GLN 36 - HB2 GLN 36 3.23 20 0.35 0.36 ++++++++++++++*+++++ peak 736 Upper H GLN 36 - HG2 GLN 36 3.11 19 0.17 0.27 +++++*+++++++++++++ peak 738 Upper HA GLN 36 - HG2 GLN 36 3.73 20 0.15 0.25 ++++++++*+++++++++++ peak 1878 Upper HA GLN 36 - HG3 GLN 36 3.22 20 0.40 0.44 ++++++*+++++++++++++ peak 1879 Upper HB2 GLN 36 - HE22 GLN 48 3.81 20 0.17 0.28 +++++++++++++++++++* peak 4970 HB2 GLN 36 - QE PHE 70 HB2 GLN 36 - QE PHE 83 HB2 GLN 36 - HZ PHE 83 HB2 GLN 36 - QE PHE 88 HB2 GLN 36 - HZ PHE 88 QG2 ILE 27 - HB3 MET 50 QG2 ILE 27 - QE MET 50 Upper HB2 GLN 36 - HE22 GLN 48 3.66 20 0.15 0.23 +++++++++++++++++++* peak 4987 HB2 GLN 36 - QE PHE 70 HB2 GLN 36 - QE PHE 83 HB2 GLN 36 - HZ PHE 83 HB2 GLN 36 - QE PHE 88 HB2 GLN 36 - HZ PHE 88 HG12 ILE 16 - H GLU 28 QG2 THR 26 - H GLU 28 H GLU 28 - HG3 LYS 86 H GLU 28 - QB ALA 98 Upper HB3 GLN 36 - H ILE 37 3.63 20 0.40 0.50 ++++++++++++++++*+++ peak 145 Upper HB3 GLN 36 - HE22 GLN 48 4.10 13 0.04 0.14 + ++ ++++++ +*++ peak 5255 HB3 GLN 36 - QE PHE 70 HB3 GLN 36 - QE PHE 83 HB3 GLN 36 - HZ PHE 83 HB3 GLN 36 - QE PHE 88 HB3 GLN 36 - HZ PHE 88 HA GLN 36 - H GLY 38 HA GLN 36 - HZ2 TRP 82 HA GLN 36 - HD21 ASN 91 HA GLN 36 - QD PHE 97 Upper HG2 GLN 36 - HE21 GLN 36 3.98 11 0.05 0.12 * +++ + ++ ++ ++ peak 559 Upper HG3 GLN 36 - QD1 ILE 37 5.39 16 0.07 0.18 ++ +++++ +*+++++++ peak 7182 HG3 GLN 36 - HG13 ILE 80 Upper H ILE 37 - QG2 ILE 37 3.32 20 0.20 0.27 ++++++++++++++++*+++ peak 1928 QG2 ILE 37 - H THR 99 Upper H ILE 37 - HG13 ILE 37 3.66 20 0.40 0.53 +++++++++++++*++++++ peak 747 Upper H ILE 37 - QD1 ILE 37 3.81 20 0.24 0.36 +++++++++++*++++++++ peak 748 Upper H ILE 37 - HA2 GLY 38 4.99 20 0.09 0.13 ++++++++++++++++++*+ peak 5333 HA2 GLY 38 - H THR 99 Upper H ILE 37 - HA3 GLY 38 5.05 20 0.23 0.27 +++++++*++++++++++++ peak 5334 HA3 GLY 38 - H THR 99 Upper HB ILE 37 - HA LYS 77 3.89 16 0.11 0.18 ++ +++ +++++++++* + peak 3257 HB2 LYS 63 - HA LYS 77 HA LYS 77 - HD3 LYS 77 Upper QG2 ILE 37 - HG12 ILE 37 3.03 20 0.17 0.17 ++++++++*+++++++++++ peak 1932 Upper QG2 ILE 37 - HA ALA 78 4.45 8 0.06 0.20 +++ +++ *+ peak 6653 HA ALA 78 - QG2 ILE 80 HB3 LYS 35 - HA3 GLY 64 HG2 GLU 65 - HA3 GLY 85 HG3 GLU 65 - HA3 GLY 85 HB2 PRO 73 - HA3 GLY 85 HA3 GLY 85 - HB3 PRO 92 HA3 GLY 85 - HG3 PRO 92 Upper HG12 ILE 37 - H GLY 38 4.63 19 0.10 0.19 ++++++++*+++++++ +++ peak 154 H GLY 38 - HB VAL 68 Upper HG12 ILE 37 - H ILE 39 4.67 20 0.38 0.54 +++++++++++++++*++++ peak 6434 HG12 ILE 37 - H ALA 79 HA ALA 78 - HD1 TRP 82 Upper QD1 ILE 37 - H GLY 38 4.39 20 0.08 0.15 ++*+++++++++++++++++ peak 156 H GLY 38 - HG13 ILE 80 Upper QD1 ILE 37 - QE PHE 70 3.41 16 0.09 0.19 ++ *+++ +++++++ +++ peak 5121 QD1 ILE 37 - QE PHE 83 QD1 ILE 37 - HZ PHE 88 HA ASP 32 - HG3 LYS 35 HG3 LYS 35 - HA ASP 81 Upper QD1 ILE 37 - QE PHE 70 3.57 7 0.02 0.07 * + + + ++ + peak 6685 QD1 ILE 37 - QE PHE 83 QD1 ILE 37 - HZ PHE 88 HG2 GLU 87 - HA2 GLY 90 Upper QD1 ILE 37 - H ILE 80 3.94 10 0.02 0.09 + + +*+ ++ +++ peak 6802 QD1 ILE 37 - QD PHE 83 H LYS 61 - QG2 ILE 93 H ASN 91 - QG2 ILE 93 Upper QD1 ILE 37 - H ASP 81 4.41 13 0.04 0.13 + *++ ++++ ++++ + peak 370 HG13 ILE 80 - H ASP 81 HG13 ILE 80 - H ASP 84 Upper H GLY 38 - H ILE 39 4.20 15 0.03 0.07 ++ + +++*++++++ ++ peak 1090 H GLY 38 - H ALA 79 Upper H GLY 38 - HD3 LYS 77 4.36 8 0.04 0.16 + + ++ *+ ++ peak 5133 HD3 LYS 77 - HZ2 TRP 82 HD3 LYS 77 - QD PHE 97 HB3 ASP 32 - HE2 LYS 35 HB3 ASP 32 - HE3 LYS 35 Upper HA3 GLY 38 - QD1 ILE 39 3.40 20 0.26 0.28 ++++++++++++++++++*+ peak 1998 HA ILE 39 - QD1 ILE 39 Upper H ILE 39 - QG2 ILE 39 3.25 20 0.19 0.21 +++++++++++++++*++++ peak 755 H ILE 39 - QD1 ILE 39 Upper H ILE 39 - QG2 ILE 39 3.71 20 0.07 0.09 ++++++++++++++++++*+ peak 1976 Upper H ILE 39 - H ILE 40 4.54 7 0.01 0.03 + + * + + ++ peak 160 Upper H ILE 39 - HB3 ASP 71 3.59 14 0.09 0.19 + + +++*+ +++++ ++ peak 5557 HB3 ASP 71 - H ALA 79 HB THR 46 - HG2 GLN 48 HB THR 46 - HG3 MET 50 HB THR 46 - HG2 PRO 73 Upper HB ILE 39 - H GLY 47 4.54 10 0.06 0.21 ++++++* + + + peak 5580 H GLY 47 - HB2 GLN 48 H GLY 47 - HB2 PRO 74 H GLY 47 - HB ILE 93 H GLY 47 - HB2 LYS 94 Upper QG2 ILE 39 - HG12 ILE 39 3.13 20 0.06 0.06 *+++++++++++++++++++ peak 1980 Upper QG2 ILE 39 - HA LYS 41 3.91 7 0.02 0.08 + + + ++ +* peak 5459 HA LYS 41 - QG2 THR 42 HA LYS 41 - QD1 ILE 51 Upper QG2 ILE 39 - H THR 42 3.56 17 0.14 0.20 ++ + +++++ *++++++++ peak 779 H THR 42 - QG2 THR 42 H THR 42 - QD1 ILE 51 Upper QG2 ILE 39 - HA ASP 71 4.27 8 0.04 0.18 ++* + +++ + peak 6871 QD1 ILE 39 - HA ASP 71 H GLN 19 - HB2 LYS 94 H ALA 31 - HB2 LYS 94 H ILE 40 - HB2 LYS 94 Upper QG2 ILE 39 - HA ASP 71 4.38 7 0.06 0.23 + ++ + +* + peak 6684 QD1 ILE 39 - HA ASP 71 HG2 GLU 87 - HD3 PRO 92 Upper HG12 ILE 39 - HA ASN 52 3.87 20 0.63 0.69 +++++++++++++++++*++ peak 5769 HA ASN 52 - HB2 LEU 53 Upper HG12 ILE 39 - HB3 ASP 71 3.96 13 0.04 0.18 ++* +++ +++ + + ++ peak 5861 HB ILE 40 - HB3 ASP 71 HB2 MET 50 - HB3 ASP 71 HB THR 55 - HA LYS 61 HB THR 55 - HA LEU 62 Upper HG12 ILE 39 - HB3 ASP 71 4.45 10 0.03 0.11 + + ++ + *++ + + peak 5882 HB2 ASP 56 - HB THR 59 HB2 ASP 56 - HA LYS 61 Upper H ILE 40 - HG13 ILE 40 3.74 20 0.34 0.40 ++++++++++++++++*+++ peak 764 Upper HA ILE 40 - QD1 ILE 40 3.71 20 0.14 0.16 +++++++++++++*++++++ peak 2040 Upper HA ILE 40 - QG1 VAL 68 3.80 7 0.02 0.12 ++ + +*++ peak 5609 QG2 THR 15 - H GLN 48 HG13 ILE 27 - H GLN 48 QG2 THR 46 - H GLN 48 Upper HB ILE 40 - H LYS 41 3.92 17 0.05 0.14 +++++*+++ +++++++ + peak 169 Upper QG2 ILE 40 - QE PHE 70 4.20 9 0.03 0.12 + + + ++ ++* + peak 7133 QG2 ILE 40 - QE PHE 83 QG2 ILE 40 - HZ PHE 88 H GLY 22 - H ALA 79 H VAL 30 - H ALA 79 H PHE 34 - H ALA 79 H ALA 79 - H ASP 81 H ALA 79 - H ASP 84 Upper QD1 ILE 40 - H LYS 94 3.50 18 0.09 0.16 +++++++++++ ++*+++ + peak 433 QG2 ILE 51 - H LYS 94 QG2 ILE 93 - H LYS 94 Upper H LYS 41 - HG2 LYS 41 4.03 19 0.25 0.40 ++++* ++++++++++++++ peak 770 Upper H LYS 41 - HG3 LYS 41 3.29 20 0.19 0.28 +++*++++++++++++++++ peak 771 H LYS 41 - HG2 LYS 45 Upper H LYS 41 - H THR 42 4.28 20 0.23 0.26 ++++++++++++*+++++++ peak 174 Upper H LYS 41 - HB3 MET 50 3.50 8 0.02 0.07 + +++ +++* peak 5499 H LYS 41 - QE MET 50 QG2 THR 42 - HA3 GLY 47 Upper HA LYS 41 - HE2 LYS 41 4.82 15 0.08 0.21 +++++++++ + +*++ + peak 2054 Upper HA LYS 41 - H THR 42 2.67 15 0.04 0.11 ++ +++ ++ + *++++++ peak 175 Upper HA LYS 41 - HB THR 42 3.95 10 0.02 0.08 + ++++ *+ + ++ peak 5500 Upper HB2 LYS 41 - HD2 LYS 41 3.25 11 0.06 0.18 + + ++++ + +++ * peak 2108 HB2 LYS 41 - HD3 LYS 41 Upper HB2 LYS 41 - HE3 LYS 41 3.82 14 0.06 0.18 ++ *++++++++ +++ peak 2128 Upper HB2 LYS 41 - H GLY 60 4.81 8 0.03 0.12 + *+ ++ + ++ peak 5935 HB ILE 51 - H GLY 60 HG13 ILE 51 - H GLY 60 H GLY 60 - HG2 LYS 61 H GLY 60 - HG3 LYS 61 H GLY 60 - HG2 LYS 63 H GLY 60 - HG3 LYS 63 H GLY 60 - QG2 THR 67 H GLY 60 - HD3 LYS 86 Upper HG2 LYS 41 - H ALA 76 4.42 19 0.14 0.28 ++++++++*++++++++++ peak 6434 H ALA 76 - QB ALA 78 HA ALA 78 - HD1 TRP 82 Upper HG2 LYS 41 - H LYS 77 4.06 19 0.14 0.25 *+++++++++++++++++ + peak 6413 HG3 LYS 45 - H LYS 77 HG2 LYS 61 - H LYS 77 HG2 LYS 63 - H LYS 77 HG3 LYS 63 - H LYS 77 H LYS 77 - QB ALA 78 Upper HG3 LYS 41 - HE2 LYS 41 3.57 11 0.08 0.19 + +++*++ ++ ++ peak 2121 Upper HG3 LYS 41 - HE3 LYS 41 3.63 6 0.08 0.31 +++ +* + peak 2131 Upper HG3 LYS 41 - H THR 42 3.32 20 0.25 0.42 *+++++++++++++++++++ peak 179 H THR 42 - HG2 LYS 45 Upper HD2 LYS 41 - H SER 75 3.96 11 0.05 0.15 + ++++ ++++ + * peak 6353 HD3 LYS 41 - H SER 75 H SER 75 - QB ALA 76 Upper H THR 42 - QG2 THR 42 3.74 12 0.03 0.07 + + ++++ *+ + +++ peak 2144 QG2 THR 42 - H ALA 98 Upper H THR 42 - HB3 MET 50 3.18 6 0.07 0.25 + ++*+ + peak 5502 H THR 42 - QE MET 50 HA ASP 12 - QG2 THR 42 QG2 THR 42 - HA PRO 49 Upper HA THR 42 - HB2 ASN 43 4.20 14 0.07 0.14 ++* ++++++ + ++++ peak 5522 HB2 ASN 43 - HB THR 46 HB2 ASN 43 - HA MET 50 HB2 ASN 43 - HA ASP 71 HB2 ASN 43 - HA PRO 73 HB2 ASN 43 - HA PRO 74 Upper HA THR 42 - HB3 ASN 43 3.95 15 0.06 0.13 ++ +++ +++*+++ + ++ peak 5523 HB3 ASN 43 - HB THR 46 HB3 ASN 43 - HA MET 50 HB3 ASN 43 - HA PRO 73 HB3 ASN 43 - HA PRO 74 Upper HB2 ASN 43 - HB3 MET 50 4.44 12 0.08 0.31 + +++ ++ +++*++ peak 1193 HB2 ASN 43 - QE MET 50 HA ALA 76 - H ILE 80 H ILE 80 - HA2 GLY 90 Upper HB3 ASN 43 - HB3 MET 50 4.47 6 0.03 0.22 + *+++ + peak 6782 HB3 ASN 43 - QE MET 50 H GLY 22 - HD22 ASN 91 Upper HD21 ASN 43 - HE21 GLN 48 4.57 8 0.05 0.18 +++ *+ + + + peak 571 H GLN 48 - HE21 GLN 48 Upper HB2 LYS 44 - HA2 GLY 90 4.25 13 0.06 0.19 +++ +*++ ++ +++ + peak 6805 HB3 LYS 44 - HA2 GLY 90 HB2 GLU 87 - HA2 GLY 90 HA2 GLY 90 - HB2 PRO 92 QE PHE 34 - QG2 ILE 93 HZ PHE 34 - QG2 ILE 93 Upper HG3 LYS 44 - H LYS 45 4.36 10 0.03 0.13 + ++*++++ + + peak 192 Upper HG3 LYS 44 - H LYS 77 3.05 14 0.60 0.99 ++ *+++ +++++ +++ peak 943 H LYS 77 - HG2 LYS 77 H LYS 77 - HG3 LYS 77 Upper H LYS 45 - QG2 THR 46 4.47 10 0.03 0.10 + + +++* +++ + peak 5546 Upper HB2 LYS 45 - H GLY 85 4.50 15 0.09 0.21 ++++++++ ++++++* peak 5869 HB3 LYS 45 - H GLY 85 HB2 GLU 65 - H GLY 85 HG3 PRO 73 - H GLY 85 HG3 PRO 74 - H GLY 85 H GLY 85 - HB VAL 95 HG13 ILE 51 - HB THR 55 HB THR 55 - HG2 LYS 61 HB THR 55 - HG3 LYS 61 HB THR 55 - HG2 LYS 63 HB THR 55 - HG3 LYS 63 Upper HG2 LYS 45 - HA ASP 84 4.14 10 0.04 0.14 *++++ + ++ + + peak 6669 HB3 LEU 62 - HA ASP 84 HB3 LYS 63 - HA ASP 84 HA ASP 84 - HD2 LYS 86 HA ASP 84 - HG13 ILE 93 HA ASP 84 - HB3 LYS 94 HA ASP 84 - HG2 LYS 94 HA ILE 16 - H LYS 86 H LYS 86 - HA LYS 94 Upper H THR 46 - HA2 GLY 47 4.17 9 0.16 0.53 +*+ +++ + + + peak 5555 H THR 46 - HD3 PRO 49 Upper H GLY 47 - HA2 GLY 47 2.91 8 0.02 0.05 +++ +++ * + peak 801 Upper HA2 GLY 47 - HB2 GLN 48 3.80 9 0.12 0.34 +++ ++* + + + peak 5598 HB2 GLN 48 - HD3 PRO 49 Upper HA2 GLY 47 - HG3 GLN 48 4.33 8 0.18 0.82 +++ ++ + * + peak 5603 HG3 GLN 48 - HD3 PRO 49 Upper HA2 GLY 47 - HE22 GLN 48 5.35 7 0.03 0.12 +++ ++ + * peak 7051 HE22 GLN 48 - HD3 PRO 49 Upper HA2 GLY 47 - H MET 50 4.87 20 0.64 0.68 +++++++++++++*++++++ peak 220 HD3 PRO 49 - H MET 50 H MET 50 - HD2 PRO 74 Upper H GLN 48 - HB3 GLN 48 3.36 20 0.25 0.34 +++++*++++++++++++++ peak 806 H GLN 48 - HB2 PRO 49 Upper H GLN 48 - HG3 GLN 48 3.19 13 0.25 0.46 ++ ++++ +++++ +* peak 808 Upper H GLN 48 - HD2 PRO 49 4.58 20 0.36 0.52 ++++++++*+++++++++++ peak 5594 Upper H GLN 48 - HD3 PRO 49 4.89 9 0.09 0.22 +++ *++ + + + peak 5625 Upper HA GLN 48 - HE22 GLN 48 4.76 7 0.03 0.10 +++ ++ + * peak 580 Upper HA GLN 48 - HG3 PRO 49 4.48 20 0.07 0.09 +++++++++++++++*++++ peak 5634 Upper HB2 GLN 48 - HD2 PRO 49 4.35 11 0.13 0.29 * ++++ +++ + ++ peak 5597 Upper HG2 GLN 48 - HD2 PRO 49 4.64 8 0.05 0.19 ++++ ++ + * peak 5605 Upper HG3 GLN 48 - HD2 PRO 49 4.76 11 0.28 0.61 + ++++ +*+ + ++ peak 5602 Upper HE21 GLN 48 - HA ALA 76 3.89 8 0.06 0.22 +++* + + ++ peak 5770 HA ALA 76 - H ILE 80 HA ALA 76 - QD PHE 83 H ASN 52 - HA3 GLY 64 H ASN 52 - HA VAL 68 Upper HE21 GLN 48 - H LYS 86 4.14 16 0.07 0.14 + +*+++++++ ++++ ++ peak 5079 H ILE 80 - H LYS 86 QD PHE 83 - H LYS 86 H ILE 16 - QB ALA 31 H GLU 28 - QB ALA 31 QB ALA 31 - H ASN 43 Upper HE21 GLN 48 - HB2 LYS 86 3.86 13 0.05 0.11 +++++ + ++ ++ ++* peak 7076 H ILE 80 - HB2 LYS 86 QD PHE 83 - HB2 LYS 86 HB2 LYS 35 - HG12 ILE 40 Upper HA PRO 49 - HG3 MET 50 4.77 19 0.52 0.72 +++++++ +++*++++++++ peak 5686 Upper HB3 PRO 49 - HG12 ILE 51 3.88 13 0.09 0.22 *++ ++++++++ ++ peak 6865 HG12 ILE 51 - HB3 LEU 62 HG12 ILE 51 - HB3 LYS 63 HG12 ILE 51 - HB3 GLU 87 HG12 ILE 51 - HB3 LYS 94 HB2 GLN 19 - HB2 LYS 94 HB2 GLN 36 - HB2 LYS 94 HG3 GLU 65 - HB2 LYS 94 Upper HB3 PRO 49 - HB ILE 80 3.40 13 0.14 0.30 ++++*+ + ++ ++ ++ peak 1152 HG2 LYS 77 - HB ILE 80 HG3 LYS 77 - HB ILE 80 HA SER 29 - H ASP 32 H ASP 32 - HA THR 42 H ASP 32 - HA PRO 73 Upper HD3 PRO 49 - H MET 50 5.37 20 0.19 0.28 +++++++++++++*++++++ peak 4198 H MET 50 - HD2 PRO 74 HD3 PRO 49 - H PHE 97 Upper HD3 PRO 49 - HG3 MET 50 4.46 18 0.13 0.27 +++++++ +++++ +*++++ peak 5688 HG3 MET 50 - HB3 SER 69 Upper HD3 PRO 49 - QE MET 50 4.23 14 0.11 0.26 +++++*+ ++++++ + peak 5693 QE MET 50 - HB3 SER 69 Upper H MET 50 - HB3 MET 50 3.57 9 0.02 0.09 + +* + ++++ + peak 2458 Upper H MET 50 - HG3 MET 50 3.86 16 0.11 0.28 ++++++* ++++ +++ ++ peak 2472 Upper H MET 50 - QE MET 50 4.08 19 0.16 0.33 +++++++++++++++ *+++ peak 2479 QE MET 50 - H PHE 97 Upper H MET 50 - H ILE 51 4.12 17 0.07 0.12 ++++++ ++++*++++ ++ peak 221 Upper HA MET 50 - QE MET 50 4.14 14 0.13 0.25 +++++++ ++*+++ + peak 2480 QE MET 50 - HA ASP 71 Upper HB2 MET 50 - H ILE 51 4.48 18 0.04 0.07 +++++++ +++*+++++ ++ peak 4205 Upper HG2 MET 50 - H ILE 51 4.56 20 0.48 0.57 ++++*+++++++++++++++ peak 4207 H ILE 51 - HB3 LYS 86 Upper HG3 MET 50 - H ILE 51 4.37 20 0.16 0.79 +++++++*++++++++++++ peak 226 H ILE 51 - HB3 ASP 71 Upper HG3 MET 50 - H ILE 51 4.51 6 0.05 0.65 + * ++++ peak 4208 Upper HG3 MET 50 - HB2 SER 69 3.98 20 0.11 0.20 ++++*+++++++++++++++ peak 5039 HB2 SER 69 - HB3 ASP 71 QG2 ILE 27 - H VAL 30 QD1 ILE 27 - H VAL 30 H VAL 30 - QB ALA 66 H VAL 30 - QG1 VAL 95 Upper HG3 MET 50 - HB3 SER 69 4.37 7 0.02 0.15 ++ + + +*+ peak 5166 HA TYR 33 - HG2 GLN 36 Upper H ILE 51 - QG2 ILE 51 3.67 20 0.21 0.25 ++++++++++++++*+++++ peak 821 Upper H ILE 51 - HG12 ILE 51 4.11 18 0.18 0.46 +*++++ +++++++++ +++ peak 822 Upper H ILE 51 - QD1 ILE 51 3.80 20 0.35 0.44 +++*++++++++++++++++ peak 824 Upper HA ILE 51 - QD1 ILE 51 3.82 16 0.03 0.05 + +++* ++++++++ +++ peak 2522 Upper HA ILE 51 - HB2 ASP 71 4.66 20 0.20 0.25 ++*+++++++++++++++++ peak 6247 HA PHE 70 - HB2 ASP 71 Upper HA ILE 51 - HB3 ASP 71 4.40 20 0.10 0.13 +++++++++++++++*++++ peak 6248 HA PHE 70 - HB3 ASP 71 Upper HB ILE 51 - H VAL 68 3.51 20 0.21 0.30 ++++++++*+++++++++++ peak 313 HG13 ILE 51 - H VAL 68 QG2 THR 67 - H VAL 68 Upper QG2 ILE 51 - QG1 VAL 68 3.46 7 0.02 0.09 + ++ * + ++ peak 5557 HB THR 46 - HG2 GLN 48 HB THR 46 - HG3 MET 50 HB THR 46 - HG2 PRO 73 Upper QG2 ILE 51 - QE PHE 70 3.78 20 0.33 0.47 *+++++++++++++++++++ peak 5658 QG2 ILE 51 - QE PHE 88 QE PHE 70 - QG2 ILE 93 QE PHE 88 - QG2 ILE 93 QG2 ILE 27 - H MET 50 QG2 ILE 39 - H MET 50 QD1 ILE 39 - H MET 50 Upper HG12 ILE 51 - H ASN 52 3.93 20 0.20 0.41 ++++++*+++++++++++++ peak 232 H ASN 52 - QG2 THR 55 H ASN 52 - QD1 LEU 62 Upper HG12 ILE 51 - H LYS 63 4.02 20 0.25 0.36 *+++++++++++++++++++ peak 287 QD1 LEU 62 - H LYS 63 Upper HG13 ILE 51 - H LYS 94 4.13 9 0.08 0.28 +++ + + + * ++ peak 1035 H LYS 94 - HG3 LYS 94 Upper H ASN 52 - H LEU 53 4.16 13 0.04 0.11 ++ ++ ++ ++ +++* + peak 1100 Upper HB2 ASN 52 - H LEU 53 3.39 15 0.05 0.15 +++++++ +++++ +*+ peak 238 HB3 ASN 52 - H LEU 53 Upper H LEU 53 - HB3 LEU 53 3.50 20 0.10 0.14 +++++++++++++++++*++ peak 834 Upper H LEU 53 - QD1 LEU 53 3.68 20 0.22 0.30 +++++++++*++++++++++ peak 837 Upper QD TYR 54 - HD2 LYS 61 4.01 7 0.03 0.10 + + + *+ ++ peak 6104 QD TYR 54 - HD3 LYS 61 QD TYR 54 - HD3 LYS 63 QD TYR 54 - HD2 LYS 77 QD2 LEU 53 - H THR 67 Upper HA ARG 57 - HG2 ARG 57 3.16 11 0.08 0.26 + + + + + ++ +*+ + peak 2661 HA ARG 57 - HG3 ARG 57 Upper HB2 ARG 57 - H GLU 58 3.45 9 0.04 0.16 + + + + + ++ + * peak 253 HB3 ARG 57 - H GLU 58 Upper HA GLU 58 - HG3 GLU 58 3.68 19 0.15 0.21 ++*+ +++++++++++++++ peak 2731 Upper HB3 GLU 58 - HG2 GLU 58 2.85 19 0.14 0.16 ++++ +++++*+++++++++ peak 2722 Upper H LYS 61 - HG2 LYS 61 3.06 11 0.07 0.33 *+++++ + + + ++ peak 868 H LYS 61 - HG3 LYS 61 H LYS 61 - HG2 LYS 63 H LYS 61 - HG3 LYS 63 Upper H LYS 61 - H LEU 62 4.47 20 0.13 0.16 ++++++++*+++++++++++ peak 1105 Upper H LYS 61 - HG LEU 62 4.30 11 0.03 0.09 ++++ ++ + *+ ++ peak 6749 HG2 GLU 87 - H ASN 91 H ASN 91 - HB ILE 93 Upper HA LYS 61 - HD2 LYS 61 4.00 7 0.03 0.17 *+++ + + + peak 2815 HA LYS 61 - HD3 LYS 61 HD2 LYS 61 - HA LEU 62 HD3 LYS 61 - HA LEU 62 Upper HB2 LYS 61 - H LYS 63 4.46 12 0.04 0.11 + ++*+++ ++ + ++ peak 285 HG LEU 62 - H LYS 63 H LYS 63 - HB2 LYS 94 Upper HB3 LYS 61 - H LEU 62 4.13 9 0.03 0.13 *+ ++ ++++ + peak 4247 Upper HB3 LYS 61 - H LEU 62 3.60 7 0.03 0.25 ++ + + * ++ peak 274 HD2 LYS 61 - H LEU 62 HD3 LYS 61 - H LEU 62 Upper HG2 LYS 61 - H LEU 62 3.67 9 0.04 0.38 + +++ + + *+ + peak 276 HG3 LYS 61 - H LEU 62 Upper HG3 LYS 61 - H LYS 63 3.20 9 0.03 0.09 *+ ++++ + + + peak 885 H LYS 63 - HG2 LYS 63 H LYS 63 - HG3 LYS 63 Upper H LEU 62 - HB3 LEU 62 3.45 20 0.06 0.10 ++*+++++++++++++++++ peak 876 Upper H LEU 62 - QD1 LEU 62 3.53 20 0.28 0.35 ++++++++++*+++++++++ peak 879 Upper H LEU 62 - QD2 LEU 62 3.74 8 0.02 0.05 + + +++ + * + peak 2872 Upper H LEU 62 - H LYS 63 4.33 20 0.30 0.31 +++++++++++++*++++++ peak 281 Upper HA LEU 62 - QD1 LEU 62 3.59 20 0.21 0.24 ++*+++++++++++++++++ peak 2850 Upper HG LEU 62 - HA3 GLY 90 3.89 12 0.03 0.09 ++ ++++ ++ + ++* peak 6135 HG2 GLU 87 - HA3 GLY 90 HA3 GLY 90 - HB ILE 93 HG13 ILE 16 - QG1 VAL 68 QG1 VAL 68 - HG3 LYS 86 QG1 VAL 68 - QB ALA 98 Upper QD1 LEU 62 - HB2 PHE 83 3.63 15 0.11 0.24 *+++ ++++ ++ ++++ + peak 6259 QB ALA 66 - HB2 PHE 83 HB2 PHE 83 - QG1 VAL 95 HE2 LYS 41 - HA ASP 71 HE3 LYS 41 - HA ASP 71 Upper QD1 LEU 62 - HB2 PHE 83 3.27 6 0.02 0.14 +* ++ ++ peak 4673 QB ALA 66 - HB2 PHE 83 HB2 PHE 83 - QG1 VAL 95 QG1 VAL 25 - QE TYR 33 QE TYR 33 - QD1 ILE 93 Upper HA LYS 63 - HD2 LYS 63 4.37 15 0.08 0.18 + +++++++ + +*++++ peak 2892 Upper HA LYS 63 - HD3 LYS 63 4.31 17 0.10 0.26 + +++++++ ++ ++++++* peak 2947 HA LYS 63 - HD2 LYS 94 HA LYS 63 - HD3 LYS 94 Upper HB2 LYS 63 - HD3 LYS 63 3.70 9 0.03 0.26 +++ ++ +++ * peak 2903 HB2 LYS 63 - HD2 LYS 94 HB2 LYS 63 - HD3 LYS 94 Upper HB2 LYS 63 - H LYS 77 4.29 18 0.20 0.46 ++*+ ++++++++++++++ peak 945 H LYS 77 - HD3 LYS 77 Upper HB3 LYS 63 - HG2 LYS 94 2.40 15 0.04 0.08 *+++++++ ++ +++ + + peak 3877 HD2 LYS 86 - HG2 LYS 94 HB3 LYS 94 - HG2 LYS 94 Upper HB3 LYS 63 - HG3 LYS 94 2.40 12 0.03 0.08 + ++ ++ +*++ + ++ peak 3887 HB3 LYS 94 - HG3 LYS 94 Upper HD2 LYS 63 - QD PHE 97 3.51 14 0.10 0.26 + +++*++++ +++ ++ peak 6070 QB ALA 76 - QD PHE 97 HG2 LYS 77 - QD PHE 97 HG3 LYS 77 - QD PHE 97 HD21 ASN 43 - H THR 67 H GLN 48 - H THR 67 H TYR 54 - H THR 67 H THR 67 - H SER 69 Upper HG2 GLU 65 - H ALA 66 4.58 7 0.03 0.26 + + * ++ + + peak 305 Upper HA THR 67 - QG1 VAL 68 5.41 14 0.03 0.05 + ++* ++ +++ +++++ peak 6158 Upper QG2 THR 67 - H VAL 68 3.72 20 0.06 0.14 ++++++++*+++++++++++ peak 4280 Upper QG2 VAL 68 - H SER 69 3.87 19 0.14 0.26 +*++++++ +++++++++++ peak 317 Upper HB3 SER 69 - H PHE 70 4.18 17 0.07 0.17 + +++ +++++++ +++*++ peak 322 Upper H PHE 70 - QE PHE 70 4.25 18 0.12 0.30 ++ *++++ +++++++++++ peak 6217 H PHE 70 - QE PHE 83 Upper HB3 PHE 70 - QG1 VAL 95 3.67 19 0.29 0.52 ++++++++*++ ++++++++ peak 4912 HB3 ASP 84 - QG1 VAL 95 QD2 LEU 21 - QG1 VAL 25 QG1 VAL 25 - QD1 ILE 80 Upper QD PHE 70 - HZ PHE 70 3.52 20 0.28 0.28 *+++++++++++++++++++ peak 4576 Upper QE PHE 70 - QG2 ILE 93 4.01 12 0.04 0.17 ++ ++ + *++ + +++ peak 5872 QE PHE 83 - QG2 ILE 93 HZ PHE 88 - QG2 ILE 93 H ASP 56 - H LYS 63 H LYS 63 - H ALA 66 Upper HA ASP 71 - H ALA 78 3.99 13 0.08 0.21 * ++ ++++++++ + + peak 6426 HA PRO 73 - H ALA 78 HA PRO 74 - H ALA 78 QD2 LEU 21 - HD3 LYS 77 HD3 LYS 77 - QD1 ILE 80 Upper HA ASP 71 - H ALA 78 4.00 18 0.12 0.31 + +*++++++++++++ +++ peak 4962 HA PRO 73 - H ALA 78 HA PRO 74 - H ALA 78 HB ILE 27 - QD2 LEU 53 Upper HB3 ASP 71 - H ASP 72 3.73 20 0.13 0.18 ++++++++++*+++++++++ peak 334 H ASP 72 - HG2 PRO 73 H ASP 72 - HB3 PRO 74 Upper HB2 ASP 72 - HD2 PRO 73 4.37 20 0.06 0.12 ++++++*+++++++++++++ peak 6291 Upper HB2 PRO 73 - HD2 PRO 74 3.91 8 0.05 0.13 + +*+ + ++ + peak 6312 Upper HB3 PRO 73 - HD2 PRO 74 3.83 12 0.12 0.21 + *++ ++++ +++ + peak 6338 Upper HD2 PRO 73 - H ASP 81 4.48 13 0.03 0.07 +++ ++ +++ ++++* peak 1195 HD2 PRO 73 - H ASP 84 HA ALA 79 - H ASP 81 HA ALA 79 - H ASP 84 H ASP 81 - HA3 GLY 85 H ASP 84 - HA3 GLY 85 Upper HD3 PRO 73 - H SER 75 3.22 6 0.03 0.21 ++ + ++ * peak 934 H SER 75 - HB3 SER 75 Upper HG2 PRO 74 - H ALA 76 4.58 6 0.06 0.50 *+ ++ + + peak 6370 H ALA 76 - HB3 LYS 77 Upper HG2 PRO 74 - H ALA 78 3.58 20 0.38 0.47 +++++++++++++++++*++ peak 352 HB3 LYS 77 - H ALA 78 Upper HG3 PRO 74 - H ALA 76 4.44 7 0.02 0.07 *+ ++ + + + peak 6369 H ALA 76 - HB2 LYS 77 Upper HG3 PRO 74 - H LYS 77 2.98 6 0.17 0.59 +* ++ + + peak 940 H LYS 77 - HB2 LYS 77 Upper HG3 PRO 74 - H ALA 78 3.15 6 0.10 0.48 ++ +* + + peak 351 HB2 LYS 77 - H ALA 78 Upper HA ALA 76 - H ALA 78 3.42 9 0.02 0.06 + + +* + +++ + peak 4419 HA SER 29 - HB2 ASP 32 HB2 ASP 32 - HA THR 42 HB2 ASP 32 - HA PRO 73 Upper QB ALA 76 - QB ALA 78 4.15 10 0.06 0.19 * ++ +++++ + + peak 6440 HG2 LYS 77 - QB ALA 78 HG3 LYS 77 - QB ALA 78 Upper H LYS 77 - HB2 LYS 77 3.40 6 0.06 0.20 +* ++ + + peak 3260 Upper H LYS 77 - HG2 LYS 77 3.90 10 0.06 0.14 * ++ +++++ + + peak 3290 H LYS 77 - HG3 LYS 77 Upper H LYS 77 - HE2 LYS 77 5.42 14 0.15 0.33 ++ +*++ +++++ +++ peak 3330 H LYS 77 - HE3 LYS 77 Upper HA LYS 77 - HD2 LYS 77 4.27 16 0.16 0.35 ++ +*+ ++++++++++ + peak 3301 Upper HA LYS 77 - HD3 LYS 77 3.90 16 0.11 0.17 ++ +++ +++++++++* + peak 3311 Upper HB3 LYS 77 - H ALA 78 3.98 9 0.03 0.12 + ++ +++ *++ peak 4311 Upper HG2 LYS 77 - H ALA 78 3.60 10 0.04 0.10 + ++ +++*+ + + peak 354 HG3 LYS 77 - H ALA 78 Upper HG2 LYS 77 - QD PHE 97 4.04 18 0.13 0.43 +++++++++ *+++++++ + peak 6682 HG3 LYS 77 - QD PHE 97 HB ILE 27 - HE2 LYS 86 HB3 ASP 56 - HB2 LYS 61 HB2 LYS 61 - HE2 LYS 86 HE2 LYS 86 - HB2 PRO 92 Upper H ALA 78 - QB ALA 79 4.36 7 0.02 0.09 * ++ ++ + + peak 6462 Upper H ALA 78 - H ILE 80 3.49 6 0.02 0.13 + + * + ++ peak 4561 H ALA 78 - QD PHE 83 H ILE 16 - HA SER 69 Upper H ILE 80 - QG2 ILE 80 3.69 19 0.04 0.05 ++ +++++++++++++++*+ peak 3366 QG2 ILE 80 - QD PHE 83 Upper H ASP 81 - H GLY 85 4.17 15 0.08 0.18 + +++*+++++ ++++ + peak 1125 H ASP 84 - H GLY 85 Upper H ASP 81 - QG1 VAL 95 4.09 15 0.07 0.14 + +++++++++ *+++ + peak 6668 H ASP 84 - QG1 VAL 95 HA ILE 27 - H LYS 86 HB3 PHE 83 - H LYS 86 Upper H TRP 82 - HD1 TRP 82 4.40 20 0.67 0.73 ++++++++++++++++*+++ peak 969 Upper HA TRP 82 - HE3 TRP 82 3.60 11 0.07 0.18 ++ +++ * +++++ peak 3411 Upper HB2 TRP 82 - HD1 TRP 82 3.46 20 0.41 0.42 +++++++*++++++++++++ peak 4580 Upper HB3 TRP 82 - HE3 TRP 82 4.00 10 0.02 0.06 + ++ +++ ++ +* peak 4725 Upper HB3 TRP 82 - HZ PHE 83 4.11 20 0.27 0.34 +++++*++++++++++++++ peak 6563 HB3 TRP 82 - QE PHE 88 Upper HD1 TRP 82 - HZ PHE 83 4.02 16 0.12 0.25 ++ ++++ +++++*+ +++ peak 4723 HD1 TRP 82 - QE PHE 88 Upper QE PHE 83 - QD PHE 88 3.16 20 0.62 0.63 +++++++++++++*++++++ peak 4629 QD PHE 88 - HZ PHE 88 Upper HA ASP 84 - QG1 VAL 95 3.19 10 0.04 0.11 + + + +++ * + ++ peak 4979 QD1 ILE 27 - QD1 ILE 40 QD1 ILE 27 - QG2 ILE 51 QD1 ILE 27 - QD1 LEU 53 QD1 ILE 27 - QG2 ILE 93 Upper HB2 ASP 84 - QG1 VAL 95 4.25 8 0.05 0.25 * +++ ++ + + peak 4734 QG1 VAL 95 - HB2 PHE 97 HG2 GLN 19 - HB3 LYS 63 HG2 GLN 19 - HD2 LYS 86 HG2 GLN 19 - HB3 GLU 87 HG2 GLN 19 - HG13 ILE 93 HG2 GLN 19 - HB3 LYS 94 Upper HB2 ASP 84 - QG1 VAL 95 4.40 11 0.05 0.22 ++ ++ ++++*+ + peak 7193 HB2 ASN 43 - QE MET 50 Upper H LYS 86 - HB2 LYS 86 3.36 20 0.20 0.24 +++++++++++++++*++++ peak 992 Upper H LYS 86 - HG2 LYS 86 3.32 20 0.35 0.60 ++++++++*+++++++++++ peak 994 H LYS 86 - HG2 LYS 94 Upper H LYS 86 - HD2 LYS 86 3.47 16 0.09 0.19 + +++* +++++++ ++ ++ peak 996 H LYS 86 - HG13 ILE 93 H LYS 86 - HB3 LYS 94 Upper H LYS 86 - HD3 LYS 86 3.94 20 0.26 0.36 +++++++++++++++++*++ peak 997 Upper H LYS 86 - H GLU 87 4.27 20 0.17 0.23 ++++++++*+++++++++++ peak 401 Upper HA LYS 86 - HG2 LYS 86 3.67 16 0.05 0.11 ++++++++ ++ +++*+ + peak 3556 Upper HB3 LYS 86 - HD2 LYS 86 3.70 7 0.16 0.50 + * + + + + + peak 3578 Upper HB3 LYS 86 - HD3 LYS 86 3.86 13 0.08 0.18 + + ++ + ++ ++ ++* + peak 3579 Upper HB3 LYS 86 - HE2 LYS 86 4.06 17 0.24 0.58 ++++++ ++++ ++ ++++* peak 3625 Upper HB3 LYS 86 - HE3 LYS 86 4.49 18 0.16 0.27 + + +++++++++*++++++ peak 3635 Upper HG2 LYS 86 - HD2 LYS 86 2.64 18 0.07 0.12 ++++++++* +++++++++ peak 3588 HG2 LYS 86 - HB3 LYS 94 Upper HG2 LYS 86 - HD3 LYS 86 2.80 20 0.14 0.20 +++++++++++++++++++* peak 3616 Upper HG2 LYS 86 - H GLU 87 3.86 20 0.36 0.46 *+++++++++++++++++++ peak 405 Upper HG3 LYS 86 - H GLU 87 4.09 20 0.34 0.38 +*++++++++++++++++++ peak 406 Upper HD2 LYS 86 - H GLU 87 3.22 7 0.12 0.42 + + + + + * + peak 1003 H GLU 87 - HB3 GLU 87 Upper HD3 LYS 86 - H GLU 87 4.14 13 0.11 0.26 + * ++ + ++ ++ +++ + peak 408 H GLU 87 - HG3 LYS 94 Upper H GLU 87 - HG2 GLU 87 3.78 6 0.01 0.04 + + * + ++ peak 1004 H GLU 87 - HB ILE 93 Upper HA GLU 87 - HG2 GLU 87 3.80 8 0.04 0.18 + ++ + * ++ + peak 3661 Upper HB2 GLU 87 - HG2 GLU 87 2.83 20 0.11 0.15 +++++*++++++++++++++ peak 3652 HG2 GLU 87 - HB2 PRO 92 HB2 GLU 87 - HB ILE 93 HB2 PRO 92 - HB ILE 93 Upper HB2 GLU 87 - H PHE 88 3.98 10 0.04 0.18 + + + +++ *+ ++ peak 413 Upper HB2 GLU 87 - HA2 GLY 90 4.19 20 0.16 0.23 ++++++++++++++*+++++ peak 5495 HA2 GLY 90 - HB2 PRO 92 HG2 GLU 28 - QG2 THR 42 QG2 THR 42 - HB2 PRO 49 Upper HB2 GLU 87 - HA3 GLY 90 4.41 10 0.04 0.17 + + + ++++ + *+ peak 5493 HG12 ILE 27 - QG2 THR 42 HB ILE 40 - QG2 THR 42 QG2 THR 42 - HD2 LYS 44 QG2 THR 42 - HD3 LYS 44 QG2 THR 42 - HB2 MET 50 QG2 THR 42 - HD2 LYS 94 QG2 THR 42 - HD3 LYS 94 Upper HB2 GLU 87 - HA ASN 91 4.71 16 0.20 0.36 +++++++++ *+++ + ++ peak 6753 HA ASN 91 - HB2 PRO 92 Upper HG3 GLU 87 - H ASN 91 4.20 14 0.13 0.27 ++++ ++ *+ ++++ ++ peak 6747 HB2 PHE 88 - H ASN 91 H ASN 91 - HB3 PRO 92 H ASN 91 - HG3 PRO 92 Upper HG3 GLU 87 - HA ASN 91 3.88 20 0.16 0.24 ++++++++++++++*+++++ peak 6751 HA ASN 91 - HB3 PRO 92 HA ASN 91 - HG3 PRO 92 Upper HB3 PHE 88 - HB ILE 93 4.53 6 0.02 0.10 * + + ++ + peak 6002 HB ILE 93 - HB3 PHE 97 HB ILE 51 - H GLU 65 HG13 ILE 51 - H GLU 65 HG2 LYS 63 - H GLU 65 HG3 LYS 63 - H GLU 65 H GLU 65 - QG2 THR 67 H GLU 65 - HG12 ILE 80 H GLU 65 - HG3 LYS 94 Upper HB3 PHE 88 - HB3 SER 96 5.37 7 0.06 0.39 + ++* ++ + peak 6940 HB3 SER 96 - HB3 PHE 97 Upper HA SER 89 - HB3 SER 89 2.92 12 0.04 0.10 ++ ++ ++ + +++ *+ peak 3726 Upper HA SER 89 - H ASN 91 4.19 9 0.07 0.19 * + ++ +++ ++ peak 6760 H ASN 91 - HD2 PRO 92 Upper H ASN 91 - HB2 ASN 91 2.85 20 0.17 0.54 +++++++++++++*++++++ peak 1020 H ASN 91 - HB3 ASN 91 Upper H ASN 91 - HD3 PRO 92 4.26 20 0.49 0.55 +++++++++++++++++++* peak 6761 Upper HA ASN 91 - HG2 PRO 92 4.20 20 0.30 0.38 ++++++++++*+++++++++ peak 6752 Upper HA ASN 91 - HG3 PRO 92 4.37 19 0.10 0.15 ++++++++ +*+++++++++ peak 6789 Upper HA ILE 93 - QD1 ILE 93 4.00 20 0.14 0.18 ++++++++++*+++++++++ peak 3808 Upper HB ILE 93 - H VAL 95 3.79 10 0.07 0.20 +*+ ++ ++++ + peak 439 HB2 LYS 94 - H VAL 95 Upper HG13 ILE 93 - H LYS 94 3.56 8 0.02 0.09 + ++ + +* + + peak 1034 H LYS 94 - HG2 LYS 94 Upper HG13 ILE 93 - H VAL 95 3.88 19 0.11 0.18 +++++++*++++ +++++++ peak 440 HB3 LYS 94 - H VAL 95 Upper HG13 ILE 93 - H VAL 95 4.03 17 0.09 0.27 ++++++++++++ +++* + peak 441 HG2 LYS 94 - H VAL 95 Upper H LYS 94 - HD2 LYS 94 4.35 20 0.08 0.14 ++++++++++++*+++++++ peak 1037 H LYS 94 - HD3 LYS 94 Upper HB2 LYS 94 - H VAL 95 3.99 9 0.05 0.22 +++ ++ + ++ * peak 4383 Upper HG2 LYS 94 - H VAL 95 4.66 14 0.11 0.26 ++*+++ ++++ + + + + peak 4385 Upper HG3 LYS 94 - H VAL 95 4.28 6 0.01 0.05 ++* + + + peak 442 Upper H SER 96 - HB3 SER 96 3.73 13 0.06 0.12 ++ + *++++ + ++++ peak 3962 Upper H PHE 97 - HB2 PHE 97 3.45 20 0.13 0.15 +++++*++++++++++++++ peak 1051 Upper H PHE 97 - H ALA 98 4.46 20 0.13 0.17 ++++++++*+++++++++++ peak 1134 Upper HB3 PHE 97 - H ALA 98 4.04 14 0.07 0.21 +*+ ++++ ++ +++++ peak 459 Upper H ALA 98 - H THR 99 4.30 17 0.14 0.21 ++++++++++*+ ++++ + peak 464 Upper QB ALA 98 - H THR 99 3.05 13 0.07 0.39 + ++++++ + *+++ + peak 466 VdW CG2 ILE 37 - C ILE 37 2.90 20 0.29 0.32 ++++++++*+++++++++++ VdW HG13 ILE 37 - HA ALA 79 2.00 19 0.26 0.35 +++++ +++++++++*++++ VdW CG2 THR 42 - C THR 42 2.90 20 0.27 0.32 ++++*+++++++++++++++ VdW CG2 THR 42 - N ASN 43 3.05 12 0.20 0.25 ++ + *+ + + +++++ VdW HB3 GLN 48 - HD2 PRO 49 2.00 6 0.18 0.24 + * + + + + VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.39 0.43 +++++++++++++++++++* VdW C ASP 72 - HD2 PRO 74 2.50 20 0.52 0.54 ++++++*+++++++++++++ VdW N PRO 73 - CD PRO 74 3.05 20 0.61 0.61 ++++++*+++++++++++++ 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 0.54 ++++++++++*+++++++++ VdW CD PRO 73 - HD2 PRO 74 2.60 20 0.38 0.40 ++++++++++*+++++++++ VdW CD PRO 73 - HD3 PRO 74 2.60 20 0.27 0.27 ++++++*+++++++++++++ VdW CG PRO 73 - CD PRO 74 3.20 20 0.28 0.30 ++++++++++*+++++++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.39 0.41 ++++++++++*+++++++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.50 0.53 ++++++++++*+++++++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.26 ++++++++++*+++++++++ VdW O ILE 80 - CB ASP 84 2.90 15 0.24 0.30 + +++++++*+ ++++ + VdW HB3 LYS 86 - H GLU 87 1.95 9 0.20 0.27 ++* + + + ++ + Angle PHI PHE 34 -86.00 -46.00 14 6.27 9.17 + + +++ ++*+++ + ++ Ori 2 H GLY 22 - N GLY 22 2.88 10 4.38 8.29 ++*++ + + +++ Ori 2 H GLN 48 - N GLN 48 -10.63 11 4.80 8.40 +++ ++ * + + + ++ Ori 1 H ASP 84 - N ASP 84 19.30 19 6.39 8.75 ++++++++ +++++++*+++ Ori 1 H GLY 85 - N GLY 85 -15.64 6 3.97 8.46 + + ++*+ 487 violated distance restraints. 18 violated van der Waals restraints. 1 violated angle restraint. 4 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.925 +/- 0.012 (0.901..0.941, best in conformer 14) Q = rms(Dcalc-Dobs)/rms(Dobs): 37.863 +/- 2.843 % (33.709..43.298) Q normalized by tensor : 27.503 +/- 2.704 % (23.867..32.478) Alignment tensor magnitude : 9.323 +/- 0.189 Hz (8.998..9.722, best 9.481; input 9.481) Alignment tensor rhombicity : 0.431 +/- 0.024 (0.384..0.464, best 0.454; input 0.454) Orientation 2: Correlation coefficient : 0.910 +/- 0.025 (0.851..0.940, best in conformer 6) Q = rms(Dcalc-Dobs)/rms(Dobs): 41.228 +/- 5.116 % (34.535..52.548) Q normalized by tensor : 30.577 +/- 5.439 % (24.889..43.717) Alignment tensor magnitude : -8.519 +/- 0.461 Hz (-7.449..-9.046, best -8.788; input -8.788) Alignment tensor rhombicity : 0.407 +/- 0.036 (0.332..0.491, best 0.366; input 0.366) RMSDs for residues 12..96: Average backbone RMSD to mean : 0.40 +/- 0.08 A (0.29..0.56 A; 20 structures) Average heavy atom RMSD to mean : 0.86 +/- 0.08 A (0.74..1.00 A; 20 structures)