Structural statistics: str target upper limits van der Waals torsion angles RDCs function # rms max # sum max # rms max # rms max 1 30.55 390 0.0336 1.05 17 21.2 0.64 1 0.8441 5.11 4 1.5240 9.03 2 30.83 387 0.0333 1.03 18 20.9 0.64 1 0.9550 6.57 5 2.0648 14.50 3 30.80 366 0.0337 1.03 15 19.3 0.64 0 0.6374 4.52 6 2.1392 15.32 4 30.95 377 0.0343 1.02 15 19.6 0.64 0 0.8629 3.80 5 1.4720 7.34 5 30.83 383 0.0336 1.01 21 21.2 0.64 1 0.9224 5.85 3 1.3531 8.18 6 31.24 375 0.0345 1.00 18 19.9 0.64 1 0.8684 5.70 2 1.3009 7.81 7 31.18 366 0.0341 1.02 20 20.3 0.64 1 0.9729 6.88 4 1.5292 8.92 8 31.23 371 0.0345 1.01 18 19.2 0.64 0 0.8205 4.38 5 1.5494 8.15 9 31.26 385 0.0341 1.03 14 19.0 0.64 0 0.6483 3.83 7 2.1759 15.65 10 31.29 375 0.0341 1.00 14 18.9 0.64 1 1.0561 7.19 7 2.3513 14.57 11 31.29 378 0.0333 0.98 21 21.4 0.64 0 1.1177 4.82 5 2.2044 13.49 12 31.35 390 0.0336 1.00 19 21.1 0.64 1 0.8305 5.04 5 2.0432 13.57 13 31.50 367 0.0341 1.01 20 20.9 0.64 0 0.9025 4.96 3 1.5314 8.78 14 31.52 374 0.0339 1.02 15 19.6 0.64 1 0.9323 5.85 7 2.2763 14.40 15 31.53 385 0.0336 1.01 19 21.0 0.64 1 0.9789 7.57 7 2.2259 15.13 16 31.63 386 0.0345 1.01 18 20.1 0.64 0 0.7057 3.97 3 1.3757 8.17 17 31.64 401 0.0342 0.99 18 19.3 0.64 0 0.6436 2.94 5 2.1220 14.00 18 31.72 398 0.0344 1.02 19 21.5 0.64 0 0.8778 4.64 2 1.2562 7.56 19 31.67 377 0.0343 0.97 20 18.8 0.64 0 0.6921 2.97 6 2.1355 14.79 20 31.75 381 0.0339 1.02 18 20.5 0.64 1 1.0059 6.41 6 2.2428 13.96 Ave 31.29 381 0.0340 1.01 18 20.2 0.64 1 0.8637 5.15 5 1.8437 11.67 +/- 0.34 10 0.0004 0.02 2 0.9 0.00 0 0.1358 1.30 2 0.3842 3.18 Min 30.55 366 0.0333 0.97 14 18.8 0.64 0 0.6374 2.94 2 1.2562 7.34 Max 31.75 401 0.0345 1.05 21 21.5 0.64 1 1.1177 7.57 7 2.3513 15.65 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 8 0.08 0.21 + + ++ + +* + peak 1214 Upper H ASN 14 - HB THR 15 4.56 7 0.02 0.10 + ++*++ + peak 4538 Upper H THR 15 - HA SER 69 4.50 6 0.02 0.10 * + ++ + + peak 6957 HG12 ILE 80 - H PHE 97 Upper H ILE 16 - QD1 ILE 16 3.74 20 0.09 0.16 +++++++*++++++++++++ peak 623 Upper H ILE 16 - QG2 VAL 68 3.14 18 0.08 0.18 +++ + +++++++++*++++ peak 7206 HA GLU 87 - H ILE 93 Upper HA ILE 16 - QG2 VAL 18 4.57 6 0.02 0.12 * + +++ + peak 4952 QG2 VAL 18 - HA LYS 94 QD1 ILE 27 - HD2 PRO 49 Upper HA ILE 16 - QG1 VAL 95 4.07 12 0.06 0.16 +++ ++ +++*+ ++ peak 5113 HB VAL 30 - H ASP 32 Upper HA ILE 16 - H SER 96 3.73 9 0.15 0.45 + *+ + +++ + + peak 4454 HA PRO 74 - HB2 LYS 77 Upper HA ILE 16 - H SER 96 3.60 9 0.03 0.11 ++ + + *+ + + + peak 5962 QD2 LEU 53 - QD1 LEU 62 Upper QG2 ILE 16 - H ILE 80 3.39 7 0.02 0.09 ++ + + + *+ peak 4587 QG2 ILE 37 - H ILE 80 QG2 ILE 37 - QD PHE 83 QG2 ILE 16 - QG2 VAL 18 Upper QG2 ILE 16 - H ILE 80 3.16 18 0.11 0.20 ++++ +++++++*++++++ peak 957 QG2 ILE 37 - H ILE 80 H ILE 80 - QG2 ILE 80 Upper HG13 ILE 16 - H PHE 17 4.54 14 0.07 0.18 +++ ++ + * + ++++++ peak 30 Upper QD1 ILE 16 - H PHE 17 4.59 14 0.07 0.20 *+++ + + +++ + ++++ peak 31 Upper QD1 ILE 16 - H VAL 18 3.68 6 0.02 0.11 + * + ++ + peak 4987 QD1 ILE 16 - H PHE 70 QD1 ILE 16 - H SER 96 QG2 THR 26 - H GLU 28 Upper QD1 ILE 16 - H ALA 79 3.91 16 0.09 0.26 + + ++++++++++ *+ ++ peak 7076 HB2 LYS 35 - HG12 ILE 40 Upper HA PHE 17 - QE PHE 17 4.40 8 0.04 0.23 + + +* + ++ + peak 1330 Upper HA PHE 17 - HB VAL 18 4.43 20 0.14 0.28 +++*++++++++++++++++ peak 4664 Upper HB2 PHE 17 - HA ALA 98 3.54 13 0.06 0.27 ++++++ +++ + * ++ peak 6666 HA PHE 83 - HD3 LYS 86 Upper HB3 PHE 17 - H VAL 18 4.38 11 0.04 0.15 ++ ++ + +*+ ++ + peak 35 Upper QD PHE 17 - HZ PHE 17 3.35 20 0.45 0.45 ++*++*++++++++++++*+ peak 4538 Upper QD PHE 17 - HA ALA 98 4.25 8 0.03 0.12 ++ + + * + ++ peak 5860 HB THR 55 - HA3 GLY 60 Upper H VAL 18 - QG1 VAL 18 3.70 20 0.09 0.13 +++++++++++++++++++* peak 635 Upper H VAL 18 - H GLN 19 3.95 20 0.14 0.24 ++++++*+++++++++++++ peak 40 H GLN 19 - H ALA 66 H GLN 19 - H SER 96 Upper H VAL 18 - HB THR 67 5.03 17 0.10 0.27 *++++++++ ++++++++ peak 6056 H ALA 66 - HB THR 67 Upper HA VAL 18 - HB2 LYS 94 5.01 6 0.09 0.31 + * + + + + peak 6867 HB2 LYS 94 - HA VAL 95 Upper HB VAL 18 - HA GLU 65 4.31 6 0.02 0.10 +++ *+ + peak 4795 HG3 GLN 19 - HA GLU 65 QD2 LEU 21 - HA ILE 93 Upper QG1 VAL 18 - QE TYR 33 3.45 8 0.03 0.13 + + + ++++* peak 4700 QG1 VAL 18 - QD PHE 88 HB2 ASN 52 - QE TYR 54 HB3 ASN 52 - QE TYR 54 Upper QG2 VAL 18 - H GLN 19 3.60 20 0.19 0.26 +++*++++++++++++++++ peak 44 Upper QG2 VAL 18 - HG LEU 21 4.30 19 0.17 0.32 ++*+ +++++++++++++++ peak 5638 QD1 ILE 27 - HB3 PRO 49 Upper H GLN 19 - HB2 GLN 19 3.82 11 0.03 0.10 + +*+ + ++++++ peak 639 Upper H GLN 19 - HG13 ILE 93 3.52 6 0.04 0.17 + + + + +* peak 5542 H GLN 19 - HB3 LYS 94 HD22 ASN 43 - QG2 THR 46 Upper H GLN 19 - HB2 LYS 94 4.32 6 0.03 0.16 + + ++ * + peak 5774 H ASN 52 - HA THR 67 Upper H GLN 19 - QG2 VAL 95 3.73 8 0.03 0.19 + + ++* + + + peak 5607 HB3 ASN 43 - H GLN 48 Upper HA GLN 19 - HE21 GLN 19 4.56 9 0.10 0.34 +*+ +++ + + + peak 540 Upper HA GLN 19 - HE22 GLN 19 4.12 10 0.07 0.27 ++++ + + ++* + peak 548 Upper HB2 GLN 19 - H ALA 66 4.48 8 0.03 0.13 ++ ++ ++*+ peak 306 HG3 GLU 65 - H ALA 66 Upper HB3 GLN 19 - HE21 GLN 19 4.46 7 0.07 0.28 + ++* + + + peak 542 Upper HB3 GLN 19 - HE22 GLN 19 4.63 11 0.07 0.18 ++++ + * +++ + + peak 550 Upper HB3 GLN 19 - H GLY 20 3.88 9 0.11 0.41 ++++ + *++ + peak 48 Upper HG2 GLN 19 - HE21 GLN 19 3.63 6 0.02 0.16 *+ ++ + + peak 543 HE21 GLN 19 - HB2 GLU 65 Upper HG2 GLN 19 - H GLY 20 4.27 9 0.06 0.40 +++ * + ++ + + peak 49 H GLY 20 - HB2 GLU 65 Upper HG3 GLN 19 - HE21 GLN 19 3.91 6 0.05 0.18 ++ ++ + * peak 544 Upper HG3 GLN 19 - H GLY 20 4.59 9 0.05 0.27 + + +++* + + + peak 50 Upper H GLY 20 - QD2 LEU 21 5.27 13 0.07 0.18 ++++ ++++ * + ++ + peak 4751 Upper H GLY 20 - H GLY 22 3.79 7 0.02 0.11 + * + + + + + peak 5045 HB2 GLU 23 - QD2 LEU 62 HB VAL 25 - QG2 VAL 30 Upper H GLY 20 - QG2 ILE 93 3.86 12 0.05 0.16 +++++ + ++ ++ *+ peak 7118 H GLU 87 - QG2 ILE 93 HB2 ASN 14 - HB2 PHE 70 Upper HA2 GLY 20 - HA ILE 93 3.79 14 0.05 0.14 ++++*++ ++++ + + + peak 5081 HA ILE 27 - QB ALA 31 Upper HA2 GLY 20 - HB ILE 93 4.50 8 0.04 0.16 + +++ *+ + + peak 4787 HA2 GLY 20 - HB2 LYS 94 QD1 LEU 21 - QE TYR 33 QD1 LEU 21 - QD PHE 88 Upper HA LEU 21 - QD1 LEU 21 3.85 20 0.10 0.12 +++++++++++++++++*++ peak 1474 Upper HA LEU 21 - H GLY 22 3.26 20 0.31 0.31 +++++++++*++++++++++ peak 57 Upper HB2 LEU 21 - H VAL 25 3.73 9 0.03 0.27 ++ +++++ * + peak 5977 HB3 LEU 21 - H VAL 25 QG2 THR 55 - H LYS 63 Upper HG LEU 21 - H GLY 22 3.81 20 0.34 0.40 +++*++++++++++++++++ peak 60 Upper HG LEU 21 - QG2 VAL 25 3.26 15 0.05 0.15 +++++*++ ++++++ + peak 5521 HG LEU 21 - QG1 VAL 30 HG LEU 21 - QG2 VAL 30 H ASN 43 - HA PRO 49 Upper HG LEU 21 - QG2 VAL 25 3.60 11 0.03 0.11 +++ +*+ ++ + ++ peak 4791 HG LEU 21 - QG1 VAL 30 HG LEU 21 - QG2 VAL 30 QD PHE 17 - HG2 GLN 19 QD PHE 17 - HB2 GLU 65 Upper QD1 LEU 21 - QE PHE 34 4.26 10 0.04 0.18 + * +++ + ++ ++ peak 6237 QD1 LEU 21 - HZ PHE 34 HB3 ASP 84 - QG1 VAL 95 Upper QD1 LEU 21 - HB ILE 51 4.25 6 0.01 0.09 + * ++ + + peak 5132 HB ILE 51 - QG2 VAL 68 HB3 ASP 12 - HB3 PRO 73 Upper QD2 LEU 21 - H GLY 22 4.24 20 0.33 0.42 ++++++++++++++*+++++ peak 61 Upper QD2 LEU 21 - HB3 PHE 88 4.00 7 0.02 0.11 +++ + * + + peak 5123 HB2 ASP 32 - HD2 LYS 35 Upper H GLY 22 - H GLU 23 3.82 20 0.24 0.32 +++++++*++++++++++++ peak 1074 Upper H GLY 22 - QD2 LEU 53 3.87 8 0.04 0.20 ++ ++*+ + + peak 7020 H VAL 30 - QD2 LEU 53 QD2 LEU 53 - H LYS 63 HB3 PHE 17 - H THR 99 Upper HA2 GLY 22 - HB3 GLU 23 4.90 18 0.15 0.29 +++++*+ ++++++++++ + peak 4856 HB3 GLU 23 - HA2 GLY 64 Upper H GLU 23 - HB3 GLU 23 3.22 18 0.32 0.37 +++++++ +++++++*++ + peak 661 Upper HA ASN 24 - QG1 VAL 25 4.29 15 0.08 0.20 +++++ + *+++ ++++ + peak 4887 Upper HA ASN 24 - QD1 LEU 53 4.96 18 0.08 0.17 + ++++++++++*+++++ + peak 5801 HA ASN 52 - QD1 LEU 53 Upper HB2 ASN 24 - H VAL 25 4.20 6 0.02 0.08 + +* ++ + peak 74 Upper HB3 ASN 24 - H VAL 25 4.30 10 0.04 0.14 + ++ + + ++++* peak 75 Upper H VAL 25 - QG2 VAL 25 3.55 20 0.23 0.25 +++++++++++++++*++++ peak 1549 Upper H VAL 25 - H THR 26 4.28 20 0.33 0.35 +++++++++++++++++++* peak 78 Upper HA VAL 25 - QG2 THR 26 3.85 15 0.05 0.12 +++ + ++++++*+++ + peak 4896 Upper HA VAL 25 - QE PHE 88 3.81 7 0.02 0.14 +++ + * ++ peak 6127 HA VAL 25 - HZ PHE 88 QG2 THR 15 - QG2 VAL 68 Upper HB VAL 25 - H THR 26 3.41 20 0.45 0.48 +++++++++++++++++*++ peak 80 Upper HB VAL 25 - QD1 LEU 53 4.33 9 0.05 0.19 + + + +* + + ++ peak 5953 HA GLU 23 - HG LEU 62 Upper HB VAL 25 - QD1 LEU 53 4.34 20 0.24 0.31 ++++*+++++++++++++++ peak 6650 HA2 GLY 85 - HB3 PRO 92 Upper H THR 26 - HB THR 26 3.54 20 0.20 0.24 ++++*+++++++++++++++ peak 677 Upper HA THR 26 - HB THR 26 2.41 20 0.19 0.21 +++++++++++++*++++++ peak 1556 Upper HA THR 26 - QG2 ILE 27 4.28 14 0.08 0.19 + +++++++ + ++ ++* peak 4948 HB THR 26 - QG2 ILE 27 QG2 ILE 27 - HA GLN 48 Upper H ILE 27 - QG2 ILE 27 3.27 12 0.04 0.13 ++ ++ ++ ++ +*++ peak 685 H ILE 27 - QD1 ILE 27 Upper HA ILE 27 - QD1 ILE 27 3.66 15 0.08 0.14 +++ +*+++++++++ + peak 1602 Upper HA ILE 27 - H ALA 31 3.70 12 0.04 0.11 ++ + + +*+++++ + peak 4906 QG1 VAL 25 - HA3 GLY 64 Upper HB ILE 27 - QB ALA 31 3.84 20 0.16 0.24 ++++++++++++++++++*+ peak 6080 HB ILE 27 - HB ILE 51 HA ILE 51 - QG2 THR 67 HA TYR 54 - QG2 THR 67 Upper HB ILE 27 - QG2 ILE 51 4.21 18 0.09 0.18 ++* +++ ++++++++++++ peak 6468 H ALA 76 - H ALA 79 Upper HB ILE 27 - QG2 ILE 51 4.48 9 0.03 0.08 ++ + * ++ ++ + peak 6143 HB ILE 16 - H VAL 68 Upper QG2 ILE 27 - HB3 GLU 28 5.18 11 0.04 0.10 + ++++ +++ ++ * peak 4999 Upper QG2 ILE 27 - HD2 PRO 49 3.65 13 0.05 0.11 + + ++*+++ ++++ + peak 4968 QD1 ILE 27 - HD2 PRO 49 QG2 ILE 27 - QD2 LEU 53 Upper QG2 ILE 27 - QG2 ILE 51 2.84 10 0.05 0.17 ++ + ++++++* peak 6051 QD1 ILE 27 - QG2 ILE 51 HA PHE 17 - H ALA 66 Upper HG12 ILE 27 - H GLU 28 3.83 20 0.13 0.34 *+++++++++++++++++++ peak 91 Upper HG13 ILE 27 - H GLU 28 4.15 20 0.47 0.53 ++++++++++++*+++++++ peak 92 Upper QD1 ILE 27 - HB2 ASN 52 3.48 14 0.06 0.15 ++++ + +++ + *+ +++ peak 4561 QD1 ILE 27 - HB3 ASN 52 HB2 ASN 52 - QB ALA 66 HB3 ASN 52 - QB ALA 66 H ILE 16 - HA SER 69 Upper QD1 ILE 27 - QD2 LEU 53 3.85 7 0.02 0.10 ++ + ++ * + peak 6717 QG2 VAL 25 - HB3 PHE 88 HB3 PHE 88 - QD1 ILE 93 Upper H GLU 28 - HB3 GLU 28 3.13 20 0.31 0.39 +++++*++++++++++++++ peak 689 H GLU 28 - HG2 PRO 49 Upper HA GLU 28 - HG3 GLU 28 3.54 15 0.13 0.25 ++++ +++++++ + ++* peak 1633 Upper HB2 GLU 28 - QB ALA 31 3.98 20 0.39 0.46 +++++++*++++++++++++ peak 6901 HB VAL 68 - QG1 VAL 95 Upper HB3 GLU 28 - H SER 29 3.53 20 0.22 0.30 +++++++++++++++++++* peak 97 Upper HB3 GLU 28 - H ALA 31 3.69 15 0.06 0.17 + +++++*++ ++++ ++ peak 4840 H ALA 31 - HG2 PRO 49 HE21 GLN 36 - HZ PHE 83 HZ PHE 70 - HZ PHE 83 Upper HB3 GLU 28 - QB ALA 31 4.08 16 0.07 0.13 +++ + +++++++*++++ peak 6082 HA THR 15 - QG2 THR 67 Upper HG2 GLU 28 - H SER 29 4.13 15 0.18 0.31 +++* +++++++ + +++ peak 98 Upper HG3 GLU 28 - H SER 29 4.29 7 0.10 0.38 * + ++ + ++ peak 99 Upper H SER 29 - HB VAL 30 5.02 9 0.03 0.09 ++ +* + +++ + peak 5072 Upper H SER 29 - QG2 VAL 30 3.79 20 0.23 0.36 +*++++++++++++++++++ peak 5024 H SER 29 - QD1 ILE 51 Upper H SER 29 - H ALA 31 3.70 19 0.17 0.34 +++++++++++++++++ *+ peak 5658 QG2 ILE 27 - H MET 50 Upper HA SER 29 - H ALA 31 4.42 8 0.03 0.16 ++ + ++ + * + peak 4416 H LYS 41 - HA THR 42 Upper HA SER 29 - H ALA 31 4.45 6 0.02 0.10 + + ++ + * peak 7023 QD PHE 97 - QG2 THR 99 Upper HA SER 29 - HB2 ASP 32 3.38 20 0.14 0.24 +++++*++++++++++++++ peak 4787 QD1 LEU 21 - QE TYR 33 QD1 LEU 21 - QD PHE 88 Upper HA SER 29 - H TYR 33 3.54 20 0.13 0.29 +++++++++++++++*++++ peak 4841 QE TYR 33 - HZ PHE 83 Upper H VAL 30 - QB ALA 31 3.85 20 0.17 0.24 ++++++++++*+++++++++ peak 5036 Upper H VAL 30 - QB ALA 66 3.63 8 0.03 0.09 + ++ ++ + + * peak 4878 H ASP 81 - QG1 VAL 95 H ASP 84 - QG1 VAL 95 QG1 VAL 25 - QE PHE 88 QG1 VAL 25 - HZ PHE 88 Upper HA VAL 30 - H ASP 32 4.47 10 0.04 0.16 + *++++ + + ++ peak 6690 HG3 GLU 87 - HA ASN 91 Upper HA VAL 30 - QE TYR 33 4.33 6 0.03 0.18 + * + + + + peak 5005 HA VAL 30 - QD PHE 88 HG3 GLU 28 - QB ALA 31 Upper HA VAL 30 - H PHE 34 3.74 6 0.03 0.21 + ++ + * + peak 5501 HB THR 42 - HA PRO 49 Upper HA VAL 30 - QG2 ILE 51 4.29 8 0.06 0.26 + + +++*+ + peak 5936 QG2 THR 55 - H GLY 60 Upper HA VAL 30 - QG2 ILE 51 4.37 8 0.03 0.15 + +*+++ + + peak 6886 HB3 ASP 84 - QG2 VAL 95 Upper HB VAL 30 - HB ILE 51 3.31 18 0.14 0.34 ++ +++*+ +++++++++++ peak 4846 HB3 GLN 48 - HB ILE 51 HB2 PRO 49 - HB ILE 51 QE PHE 34 - HZ PHE 70 Upper HB VAL 30 - QD1 LEU 53 4.41 19 0.11 0.19 ++++++++++++ +++++*+ peak 5441 QD1 ILE 40 - HB VAL 68 Upper QG1 VAL 30 - H ALA 31 2.95 20 0.32 0.48 *+++++++++++++++++++ peak 108 QG2 VAL 30 - H ALA 31 Upper QG1 VAL 30 - H ASP 32 3.66 14 0.06 0.16 + ++*++++ + ++ +++ peak 6136 QG2 VAL 30 - H ASP 32 H ASP 32 - QD1 ILE 51 QG2 THR 15 - QG1 VAL 68 Upper QG1 VAL 30 - HB3 ASP 32 4.66 20 0.21 0.28 ++++++++++++++++*+++ peak 4962 QG2 VAL 30 - HB3 ASP 32 HB3 ASP 32 - QD1 ILE 51 HB ILE 27 - QD2 LEU 53 Upper QG1 VAL 30 - H TYR 33 4.03 10 0.04 0.17 + + + + +*+++ + peak 6270 QG2 VAL 30 - H TYR 33 H TYR 33 - QD1 ILE 51 HG12 ILE 39 - HB3 ASP 71 HB ILE 40 - HB3 ASP 71 Upper QG1 VAL 30 - HB2 TYR 33 3.79 7 0.02 0.09 + + * ++ + + peak 4770 QG2 VAL 30 - HB2 TYR 33 HD2 LYS 77 - QE PHE 97 HD2 LYS 77 - HZ PHE 97 HB ILE 80 - QE PHE 97 HB ILE 80 - HZ PHE 97 Upper QG1 VAL 30 - HA PHE 34 3.57 12 0.05 0.17 ++ ++ +++ + *+++ peak 5988 HA PHE 34 - QG2 ILE 37 HB2 LEU 21 - HA3 GLY 64 Upper QG1 VAL 30 - HA PHE 34 3.84 11 0.07 0.22 + +++++ + + ++ * peak 5827 HA PHE 34 - QG2 ILE 37 QD1 LEU 21 - QD1 LEU 53 Upper QG1 VAL 30 - H ASN 52 4.14 19 0.19 0.28 ++++*++++ ++++++++++ peak 7218 QD1 ILE 51 - H ASN 52 Upper H ALA 31 - HB2 ASP 32 4.44 6 0.02 0.07 + ++ + + * peak 5085 H ALA 31 - HB3 PHE 34 Upper H ALA 31 - HB3 ASP 32 5.24 11 0.04 0.12 ++ +++ + + + *+ + peak 5138 Upper H ALA 31 - H PHE 34 4.26 16 0.09 0.24 +++ + +++++++++* ++ peak 6956 HA ILE 16 - H PHE 97 Upper H ALA 31 - QD1 ILE 40 3.47 11 0.04 0.17 + +++ + + + ++ * + peak 5818 H ALA 31 - QG2 ILE 51 HB2 LEU 53 - QD1 LEU 62 HB2 LEU 53 - QB ALA 66 Upper H ALA 31 - QG1 VAL 68 4.30 14 0.07 0.17 +++++ * + ++++ +++ peak 6408 H ILE 40 - QG1 VAL 68 H LYS 41 - QG1 VAL 68 HD3 LYS 77 - QD PHE 97 Upper QB ALA 31 - HB3 ASP 32 4.72 20 0.27 0.36 +++++++++++++++*++++ peak 5127 Upper QB ALA 31 - H TYR 33 3.15 7 0.03 0.14 + + ++ *++ peak 6777 H PHE 88 - H ASN 91 Upper QB ALA 31 - H PHE 34 4.42 10 0.04 0.16 + + + ++*+ +++ peak 4890 QG1 VAL 25 - QD PHE 88 Upper QB ALA 31 - HA ILE 40 4.49 14 0.28 0.52 +++ + + ++*++++ ++ peak 5431 HA ILE 40 - HB2 LYS 41 Upper QB ALA 31 - QG1 VAL 68 3.39 7 0.02 0.07 + + ++++ * peak 6741 HB ILE 51 - QG1 VAL 68 HG13 ILE 51 - QG1 VAL 68 HG2 GLU 87 - HA2 GLY 90 Upper HA ASP 32 - H PHE 34 3.39 20 0.13 0.24 +++++*++++++++++++++ peak 6087 HB2 ASN 52 - HB THR 67 HB3 ASN 52 - HB THR 67 Upper HB2 ASP 32 - H TYR 33 3.45 18 0.12 0.21 +++++++++ ++ +++++*+ peak 114 H TYR 33 - HB3 PHE 34 Upper HB2 ASP 32 - H TYR 33 3.75 7 0.02 0.10 ++* + + + + peak 4114 Upper H TYR 33 - QD TYR 33 4.00 20 0.20 0.23 +++++*++++++++++++++ peak 715 Upper H TYR 33 - HA PHE 34 3.90 20 0.26 0.42 ++++++++*+++++++++++ peak 7155 HA PHE 34 - QD PHE 83 Upper HA TYR 33 - QE TYR 33 4.54 11 0.03 0.08 ++ + +++ * +++ + peak 1694 HA TYR 33 - QD PHE 88 Upper HA TYR 33 - HB3 GLN 36 4.72 11 0.08 0.24 + + *+++ ++++ + peak 7036 HB3 GLN 36 - HA ILE 37 Upper HB2 TYR 33 - H PHE 34 3.66 20 0.20 0.37 +++++++*++++++++++++ peak 118 Upper H PHE 34 - HB2 PHE 34 3.41 20 0.18 0.21 ++++++++++++*+++++++ peak 718 Upper H PHE 34 - QE PHE 34 4.47 12 0.05 0.18 ++ +* +++++ + ++ peak 5181 Upper H PHE 34 - HA LYS 35 4.77 18 0.05 0.09 *+++++++++++ ++ ++++ peak 5183 Upper QE PHE 34 - QG2 ILE 93 4.49 7 0.03 0.14 + + ++ * ++ peak 5478 HZ PHE 34 - QG2 ILE 93 HB2 LYS 41 - HA PHE 70 Upper H LYS 35 - HB3 LYS 35 3.27 20 0.24 0.31 +++++*++++++++++++++ peak 727 Upper H LYS 35 - HG3 LYS 35 3.60 19 0.36 0.50 ++*+ +++++++++++++++ peak 729 Upper H LYS 35 - HD2 LYS 35 4.74 16 0.18 0.30 +++ ++++++++++ ++* peak 1834 Upper H LYS 35 - HD3 LYS 35 3.96 14 0.06 0.13 ++ ++*++ ++++ + + + peak 731 Upper H LYS 35 - HE2 LYS 35 4.55 20 0.18 0.41 ++++++++++++*+++++++ peak 1864 H LYS 35 - HE3 LYS 35 Upper H LYS 35 - HG2 GLN 36 5.24 13 0.06 0.15 + +++++ +*++ + + + peak 5261 Upper HA LYS 35 - HD2 LYS 35 5.23 17 0.22 0.29 ++++*+ +++ +++ +++++ peak 1835 Upper HB2 LYS 35 - H GLN 36 3.05 20 0.54 0.72 ++++*+++++++++++++++ peak 134 Upper HB2 LYS 35 - HG13 ILE 40 4.33 15 0.05 0.18 ++++++ *+++ + + +++ peak 4697 QG1 VAL 18 - QE PHE 88 QG1 VAL 18 - HZ PHE 88 Upper HB3 LYS 35 - H GLN 36 3.43 20 0.58 0.65 ++++++++++++++++++*+ peak 135 Upper HG3 LYS 35 - QD1 ILE 40 4.26 19 0.13 0.30 +++ ++++++++++++*+++ peak 5989 HB2 LEU 21 - H GLY 64 Upper HG3 LYS 35 - QD1 ILE 40 4.34 16 0.15 0.34 + ++ +++++*++++++ + peak 5166 HA TYR 33 - HG2 GLN 36 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 13 0.16 0.30 + ++*++ ++++ + + + peak 738 Upper H GLN 36 - HG3 GLN 36 3.30 7 0.14 0.45 + + + + *+ + peak 739 Upper H GLN 36 - QG2 ILE 37 4.57 20 0.96 1.05 *+++++++++++++++++++ peak 5245 Upper HA GLN 36 - HG2 GLN 36 3.73 19 0.10 0.14 ++++++++++*++++ ++++ peak 1878 Upper HA GLN 36 - HG3 GLN 36 3.22 20 0.44 0.49 +++++++++++++++*++++ peak 1879 Upper HB3 GLN 36 - H ILE 37 3.63 20 0.31 0.43 +++++++++++*++++++++ peak 145 Upper HG2 GLN 36 - QD1 ILE 37 4.71 7 0.05 0.19 + + + * ++ + peak 5279 Upper HG3 GLN 36 - QD1 ILE 37 5.39 13 0.08 0.25 + +++++ +*++ + + + peak 7182 Upper H ILE 37 - QG2 ILE 37 3.15 20 0.32 0.38 *+++++++++++++++++++ peak 745 Upper H ILE 37 - HG13 ILE 37 3.66 20 0.43 0.53 +++++++++++++++*++++ peak 747 Upper H ILE 37 - QD1 ILE 37 3.81 20 0.32 0.41 ++++++*+++++++++++++ peak 748 Upper H ILE 37 - HA2 GLY 38 4.99 20 0.12 0.18 +++++++++++++++++++* peak 5333 Upper H ILE 37 - HA3 GLY 38 5.05 20 0.22 0.27 +++++++++++++++++++* peak 5334 Upper H ILE 37 - QB ALA 79 3.78 14 0.06 0.16 +++++ ++ +++*+++ peak 4770 HD2 LYS 77 - QE PHE 97 HD2 LYS 77 - HZ PHE 97 HB ILE 80 - QE PHE 97 HB ILE 80 - HZ PHE 97 Upper QG2 ILE 37 - HG12 ILE 37 3.03 20 0.17 0.17 +*++++++++++++++++++ peak 1932 Upper QG2 ILE 37 - H TRP 82 3.90 16 0.11 0.27 ++++ + ++++ +++++*+ peak 6571 QG2 ILE 80 - H TRP 82 HG2 GLN 36 - HE1 TRP 82 HE1 TRP 82 - HE2 LYS 86 Upper HG12 ILE 37 - H GLY 38 4.63 20 0.17 0.25 ++++++++++*+++++++++ peak 154 Upper HG13 ILE 37 - H GLY 38 4.70 20 0.30 0.39 ++++++++++*+++++++++ peak 155 Upper HG13 ILE 37 - QB ALA 78 3.90 18 0.11 0.19 ++*++ ++++++ +++++++ peak 5485 H LYS 41 - QD PHE 70 Upper QD1 ILE 37 - H GLY 38 4.39 20 0.05 0.08 ++++++++++*+++++++++ peak 156 Upper QD1 ILE 37 - QE PHE 70 3.35 20 0.08 0.14 ++++++++++++*+++++++ peak 5643 QD1 ILE 37 - QE PHE 83 QG2 ILE 40 - HG2 PRO 49 Upper QD1 ILE 37 - QE PHE 70 3.32 20 0.21 0.31 ++++++++++++*+++++++ peak 4587 QD1 ILE 37 - QE PHE 83 QG2 ILE 16 - QG2 VAL 18 Upper QD1 ILE 37 - H ILE 80 3.40 20 0.10 0.19 ++++*+++++++++++++++ peak 959 H ILE 80 - HG13 ILE 80 Upper QD1 ILE 37 - H ASP 81 4.41 20 0.11 0.17 +++++*++++++++++++++ peak 370 HG13 ILE 80 - H ASP 81 Upper H GLY 38 - H ILE 39 4.20 20 0.17 0.20 ++++++++++++++++*+++ peak 1090 Upper HA2 GLY 38 - HB ILE 39 5.10 6 0.01 0.05 * + + + + + peak 5365 Upper HA3 GLY 38 - HG13 ILE 39 5.08 20 0.13 0.17 +++++++++*++++++++++ peak 5348 Upper HA3 GLY 38 - HG13 ILE 40 4.94 20 0.32 0.48 ++++++++*+++++++++++ peak 5423 HA ILE 39 - HG13 ILE 40 Upper H ILE 39 - QG2 ILE 39 3.71 20 0.08 0.10 *+++++++++++++++++++ peak 1976 Upper H ILE 39 - QG2 ILE 39 3.25 20 0.18 0.20 *+++++++++++++++++++ peak 755 H ILE 39 - QD1 ILE 39 Upper H ILE 39 - QD1 ILE 39 3.79 20 0.12 0.16 *+++++++++++++++++++ peak 1997 Upper H ILE 39 - H ILE 40 4.18 20 0.38 0.40 ++++++++++++++*+++++ peak 1091 Upper H ILE 39 - HB3 ASP 71 3.66 20 0.18 0.28 +++++++++++++++++*++ peak 4912 QD2 LEU 21 - QG1 VAL 25 Upper HA ILE 39 - QD1 ILE 39 3.40 20 0.27 0.32 *+++++++++++++++++++ peak 1998 Upper HA ILE 39 - HB ILE 40 4.37 20 0.11 0.16 +++++*++++++++++++++ peak 5412 Upper HA ILE 39 - QG2 ILE 40 4.72 20 0.72 0.73 +++++*++++++++++++++ peak 5414 Upper HA ILE 39 - QD1 ILE 40 4.41 18 0.09 0.17 ++++++++++++ ++++ *+ peak 5427 Upper HA ILE 39 - HB2 ASP 71 4.01 9 0.04 0.15 ++ + *+ ++++ peak 7164 HA LYS 41 - HB2 ASP 71 HA ASP 84 - HG13 ILE 93 Upper QG2 ILE 39 - HA LYS 41 3.91 20 0.08 0.12 ++++++*+++++++++++++ peak 5459 HA LYS 41 - QG2 THR 42 Upper HG12 ILE 39 - H ILE 40 4.63 20 0.57 0.61 ++++++++++*+++++++++ peak 4153 Upper HG12 ILE 39 - HB2 ASP 71 4.28 20 0.14 0.22 ++++++*+++++++++++++ peak 5806 HB ILE 27 - QD2 LEU 53 QD2 LEU 53 - HB3 GLU 65 Upper HG12 ILE 39 - HB3 ASP 71 3.96 20 0.22 0.39 +++++++*++++++++++++ peak 5691 HB THR 42 - QE MET 50 Upper HG13 ILE 39 - HB3 ASP 71 3.98 15 0.05 0.13 +++ ++*+++ ++ ++++ peak 5759 QD1 ILE 51 - QD2 LEU 53 Upper QD1 ILE 39 - H ILE 40 4.51 20 0.20 0.26 *+++++++++++++++++++ peak 4155 Upper H ILE 40 - QG2 ILE 40 3.36 20 0.40 0.43 ++++++++++*+++++++++ peak 2018 Upper H ILE 40 - HG13 ILE 40 3.74 20 0.51 0.58 +++++++++++++*++++++ peak 764 Upper HA ILE 40 - QD1 ILE 40 3.71 20 0.12 0.14 ++++++++++*+++++++++ peak 2040 Upper HA ILE 40 - HB3 LYS 41 4.62 6 0.26 0.89 + ++ * + + peak 5432 Upper HB ILE 40 - HG12 ILE 40 2.40 20 0.24 0.26 +++++++++*++++++++++ peak 2027 Upper HB ILE 40 - H LYS 41 3.76 20 0.29 0.39 ++++++++++++++++++*+ peak 4157 Upper HG12 ILE 40 - H LYS 41 3.87 20 0.73 0.80 +++++*++++++++++++++ peak 4159 Upper HG12 ILE 40 - HB3 ASP 71 4.16 8 0.03 0.16 ++*+ + +++ peak 6699 HD2 LYS 41 - HB3 ASP 71 HD3 LYS 41 - HB3 ASP 71 H PHE 88 - H ILE 93 Upper HG13 ILE 40 - H LYS 41 4.09 13 0.05 0.13 ++ +++++ ++ + + * + peak 4160 Upper QD1 ILE 40 - HG2 PRO 49 4.28 18 0.19 0.35 ++++++++++++ *+ ++++ peak 5961 HA ASN 24 - QD2 LEU 62 Upper QD1 ILE 40 - HA PHE 70 4.12 10 0.03 0.14 ++ +++ + +++* peak 5038 H VAL 30 - QD2 LEU 53 Upper QD1 ILE 40 - QD PHE 70 3.91 9 0.04 0.12 + ++ +*+ + ++ peak 5493 QG2 THR 42 - HD2 LYS 44 QG2 THR 42 - HD3 LYS 44 Upper QD1 ILE 40 - QD PHE 70 3.29 14 0.08 0.23 +++++ * + ++++ +++ peak 5608 HB2 ASN 43 - H GLN 48 Upper H LYS 41 - HB2 LYS 41 3.25 14 0.12 0.22 +++ + + +++*+++ ++ peak 768 Upper H LYS 41 - HG2 LYS 41 4.03 20 0.24 0.41 +++++++++++++++++*++ peak 770 Upper H LYS 41 - HG3 LYS 41 3.29 20 0.22 0.38 +++++++++++++++*++++ peak 771 Upper H LYS 41 - H THR 42 4.28 20 0.23 0.27 *+++++++++++++++++++ peak 174 Upper H LYS 41 - HB3 MET 50 3.18 15 0.14 0.28 +++ + *++++++++ ++ peak 5502 H LYS 41 - QE MET 50 QG2 THR 42 - HA PRO 49 Upper H LYS 41 - HB3 MET 50 4.44 11 0.07 0.19 ++ *++++ + ++ + peak 6646 H GLY 85 - HB VAL 95 Upper H LYS 41 - HB3 SER 69 3.69 17 0.07 0.19 +++ ++++++++++*+ ++ peak 4878 QG1 VAL 25 - QE PHE 88 QG1 VAL 25 - HZ PHE 88 Upper H LYS 41 - H PHE 70 4.05 9 0.06 0.24 ++* + +++ ++ peak 6775 HB2 ASN 91 - QG2 ILE 93 HB3 ASN 91 - QG2 ILE 93 Upper H LYS 41 - HB2 ASP 71 4.65 9 0.04 0.15 + + +++* +++ peak 6957 HG12 ILE 80 - H PHE 97 Upper HA LYS 41 - H THR 42 2.67 16 0.04 0.11 +++ +++++++ ++++*+ peak 175 Upper HA LYS 41 - HB THR 42 3.95 19 0.14 0.50 +++++*+++++++++++++ peak 5500 Upper HB2 LYS 41 - HG2 LYS 41 2.40 6 0.11 0.60 * ++ + ++ peak 2078 Upper HB2 LYS 41 - HG3 LYS 41 2.40 20 0.34 0.61 +++++++++++++++++++* peak 2088 Upper HB2 LYS 41 - HD2 LYS 41 3.25 12 0.11 0.23 +* + + ++++++++ peak 2108 HB2 LYS 41 - HD3 LYS 41 Upper HB2 LYS 41 - HE3 LYS 41 3.82 9 0.10 0.41 + + ++* + + ++ peak 2128 Upper HB2 LYS 41 - H THR 42 3.47 6 0.04 0.19 * ++ + + + peak 176 Upper HB2 LYS 41 - QG2 THR 42 4.36 10 0.07 0.30 + + + ++ +++ +* peak 5492 QG2 THR 42 - HG2 LYS 44 Upper HB2 LYS 41 - HA MET 50 4.19 8 0.04 0.15 +* + +++++ peak 5126 HB2 LYS 41 - HA ASP 71 HB3 ASP 32 - HD2 LYS 35 Upper HB2 LYS 41 - HB3 MET 50 3.99 12 0.10 0.23 + +*+ +++ + ++++ peak 5664 HB3 MET 50 - HG13 ILE 51 Upper HB2 LYS 41 - HB2 SER 69 3.42 10 0.04 0.12 ++ + + ++ *+ + + peak 4799 HA ALA 79 - QD PHE 83 Upper HB2 LYS 41 - HB2 SER 69 3.35 10 0.03 0.12 +++++ + +*++ peak 6395 QB ALA 76 - QD PHE 97 Upper HB3 LYS 41 - HB THR 42 5.21 14 0.48 0.73 +++ * + +++++++ ++ peak 7084 Upper HB3 LYS 41 - HA MET 50 3.92 7 0.03 0.12 * + + + + + + peak 6301 HB3 LYS 41 - HA ASP 71 H ILE 39 - H ASP 72 Upper HB3 LYS 41 - HG2 MET 50 3.00 10 0.04 0.12 + + + ++ ++*+ + peak 7162 QD1 ILE 40 - QD1 ILE 51 Upper HB3 LYS 41 - HA ASP 71 3.00 14 0.05 0.14 ++ + + + ++++*+++ + peak 6112 QG2 THR 15 - H VAL 68 Upper HB3 LYS 41 - HA ASP 71 3.34 18 0.15 0.25 +*++++ +++++++++++ + peak 6095 HG12 ILE 16 - HA THR 67 HA THR 67 - QB ALA 98 Upper HB3 LYS 41 - HB3 ASP 71 4.42 10 0.06 0.22 *++ + + ++ +++ peak 6937 HB3 PHE 17 - H SER 96 Upper HG2 LYS 41 - H THR 42 3.61 6 0.06 0.22 * + +++ + peak 178 Upper HG3 LYS 41 - HE3 LYS 41 3.63 9 0.12 0.36 *+ +++++++ peak 2131 Upper HG3 LYS 41 - H THR 42 3.32 19 0.29 0.56 +++*+++++++++++ ++++ peak 179 Upper HD2 LYS 41 - QE MET 50 3.05 9 0.09 0.25 ++ +++++*+ peak 2481 HD3 LYS 41 - QE MET 50 HB2 MET 50 - QE MET 50 Upper HD2 LYS 41 - HB2 SER 69 3.38 12 0.06 0.24 ++ + + +*+++++ + peak 5192 HD3 LYS 41 - HB2 SER 69 HB2 MET 50 - HB2 SER 69 QG1 VAL 30 - H PHE 34 H PHE 34 - QD1 ILE 51 Upper HE2 LYS 41 - H THR 42 4.86 12 0.07 0.21 +++ + + +++ ++* + peak 7049 Upper HE2 LYS 41 - HA ASP 71 4.03 8 0.07 0.27 + + +++ + * + peak 5587 H ASN 43 - HB2 GLN 48 Upper HE3 LYS 41 - HA ASP 71 3.52 9 0.14 0.43 ++ +++*+++ peak 4987 QG2 THR 26 - H GLU 28 Upper HE3 LYS 41 - HA ASP 71 3.90 6 0.02 0.17 +++*+ + peak 6590 QE PHE 34 - H PHE 83 Upper H THR 42 - QG2 THR 42 3.56 20 0.28 0.43 +++++*++++++++++++++ peak 779 Upper HA THR 42 - HB2 ASN 43 4.20 9 0.04 0.12 ++*+ + ++ + + peak 5522 HB2 ASN 43 - HB THR 46 HB2 ASN 43 - HA MET 50 Upper HA THR 42 - HB3 ASN 43 3.95 18 0.12 0.38 +++++ ++++ +*+++++++ peak 5523 HB3 ASN 43 - HA MET 50 Upper HB THR 42 - H ASN 43 3.64 20 0.41 0.54 ++++++++++++++*+++++ peak 186 Upper H ASN 43 - H GLN 48 3.77 11 0.04 0.15 + ++ +*++ ++ ++ peak 5966 H LEU 53 - QD2 LEU 62 Upper HB2 ASN 43 - QG2 THR 46 2.99 15 0.04 0.11 +++*+ ++++++ ++++ peak 7162 QD1 ILE 40 - QD1 ILE 51 Upper HB2 ASN 43 - HG2 MET 50 4.22 15 0.12 0.30 ++++++ ++* + ++ + ++ peak 5528 HB2 ASN 43 - HG3 GLN 48 HB2 ASN 43 - HG3 MET 50 Upper HB2 ASN 43 - HG3 MET 50 3.32 18 0.08 0.25 ++++++*+ +++ +++++++ peak 4475 HA ALA 78 - HB2 ASP 81 Upper HB3 ASN 43 - H THR 46 3.48 13 0.08 0.25 ++++++ +++ ++* + peak 5499 QG2 THR 42 - HA3 GLY 47 Upper HG3 LYS 44 - H LYS 45 4.36 9 0.03 0.20 ++++ + * + + + peak 192 Upper H LYS 45 - H GLY 47 3.79 12 0.06 0.17 +++ *+++++++ + peak 7020 HB3 PHE 17 - H THR 99 Upper H THR 46 - HA2 GLY 47 4.17 8 0.11 0.57 + + ++ +*++ peak 5555 Upper HB THR 46 - HB2 GLN 48 4.45 6 0.02 0.17 + ++ ++* peak 6741 HG2 GLU 87 - HA2 GLY 90 Upper QG2 THR 46 - HG2 GLN 48 3.54 9 0.04 0.12 * ++++ ++ + + peak 6269 HB ILE 39 - HB3 ASP 71 Upper H GLY 47 - HB2 GLN 48 4.54 6 0.05 0.25 + *+ +++ peak 5580 Upper H GLN 48 - HB3 GLN 48 3.36 20 0.23 0.35 +++++++++++++++++*++ peak 806 Upper H GLN 48 - HG3 GLN 48 3.19 13 0.24 0.64 + ++++*++ + ++ ++ peak 808 Upper H GLN 48 - HE21 GLN 48 4.57 16 0.14 0.50 ++*++++ ++++ + ++++ peak 571 Upper H GLN 48 - HD2 PRO 49 4.58 20 0.43 0.52 ++++++*+++++++++++++ peak 5594 Upper HA GLN 48 - HE22 GLN 48 4.76 6 0.04 0.30 ++ * + + + peak 580 Upper HA GLN 48 - HG3 PRO 49 4.48 18 0.09 0.16 *+ ++++++++++ ++++++ peak 5634 Upper HB2 GLN 48 - HD2 PRO 49 4.35 14 0.19 0.34 + *+++++++ +++ ++ peak 5597 Upper HG3 GLN 48 - HD2 PRO 49 4.76 15 0.32 0.55 + ++++++++ +*++ ++ peak 5602 Upper HE22 GLN 48 - HD3 PRO 49 5.35 6 0.05 0.24 + + ++ *+ peak 7051 Upper HA PRO 49 - HB3 MET 50 5.21 20 0.53 0.55 ++++++*+++++++++++++ peak 5681 Upper HA PRO 49 - HG3 MET 50 4.77 20 0.37 0.50 +++++++++++*++++++++ peak 5686 Upper HG2 PRO 49 - H MET 50 4.88 7 0.03 0.15 + ++ + +*+ peak 4202 Upper HG2 PRO 49 - H ILE 51 4.35 18 0.11 0.25 +++++ ++++++++++*++ peak 5126 HB3 ASP 32 - HD2 LYS 35 Upper HD3 PRO 49 - H MET 50 4.87 20 0.68 0.76 +++++++*++++++++++++ peak 220 Upper H MET 50 - HB3 MET 50 3.57 18 0.06 0.09 ++++++*+++ ++++++++ peak 2458 Upper H MET 50 - HG3 MET 50 3.86 16 0.08 0.20 +++++ + +++ *+++++ + peak 2472 Upper H MET 50 - QE MET 50 4.08 18 0.15 0.38 + +++++++*+ ++++++++ peak 2479 Upper H MET 50 - H ILE 51 4.12 14 0.04 0.11 +++ + +++++ ++ ++* peak 221 Upper HA MET 50 - QE MET 50 4.14 20 0.24 0.30 +++++++++++++++*++++ peak 2480 QE MET 50 - HA ASP 71 Upper HB2 MET 50 - H ILE 51 4.14 20 0.36 0.39 ++++++++++*+++++++++ peak 223 Upper HB3 MET 50 - HB2 SER 69 3.68 6 0.02 0.09 + * ++ ++ peak 7004 QE MET 50 - HB2 SER 69 HA THR 67 - QB ALA 98 Upper HG2 MET 50 - H ILE 51 4.39 20 0.73 0.77 ++++++++++++++++++*+ peak 225 Upper HG2 MET 50 - HB2 SER 69 4.07 11 0.07 0.17 ++ * +++++++ + peak 4988 H GLU 28 - QB ALA 31 H GLU 28 - HB ILE 51 Upper HG2 MET 50 - HB2 SER 69 4.74 6 0.07 0.29 + + +*+ + peak 7184 HE2 LYS 41 - HB3 SER 69 Upper HG3 MET 50 - H ILE 51 4.37 20 0.17 0.22 +++++++++++++++*++++ peak 226 Upper H ILE 51 - QG2 ILE 51 3.67 20 0.21 0.23 +++++*++++++++++++++ peak 821 Upper H ILE 51 - HG12 ILE 51 4.11 20 0.18 0.24 *+++++++++++++++++++ peak 822 Upper H ILE 51 - QD1 ILE 51 3.80 20 0.41 0.51 ++++++++++++++++++*+ peak 824 Upper H ILE 51 - H ASN 52 4.38 13 0.02 0.04 +* +++ ++++++++ peak 1099 Upper HA ILE 51 - QD1 ILE 51 3.82 8 0.02 0.04 *+ +++ + ++ peak 2522 Upper HA ILE 51 - QG2 VAL 68 3.82 14 0.07 0.21 ++ + + *++ +++++++ peak 7010 HB ILE 16 - H ALA 98 Upper HG12 ILE 51 - H ASN 52 3.93 20 0.12 0.19 +++++++++*++++++++++ peak 232 Upper HG13 ILE 51 - QG2 VAL 68 3.67 8 0.02 0.07 +* + + ++ ++ peak 4727 HG12 ILE 37 - HD1 TRP 82 Upper QD1 ILE 51 - H ASN 52 4.43 20 0.27 0.35 +++++++++*++++++++++ peak 7035 Upper H ASN 52 - H LEU 53 4.16 15 0.05 0.11 ++++ +++* +++++ + + peak 1100 Upper H ASN 52 - QG1 VAL 68 4.55 10 0.03 0.08 +* + ++++++ + peak 5774 H ASN 52 - HA THR 67 Upper HA ASN 52 - HB2 LEU 53 3.87 20 0.62 0.66 +++++++++++++++++++* peak 5769 Upper HA ASN 52 - HB3 LEU 53 5.19 20 0.50 0.51 ++++*+++++++++++++++ peak 5796 Upper HA ASN 52 - QD2 LEU 53 4.73 9 0.03 0.08 ++ ++ ++ * + + peak 5799 Upper HB2 ASN 52 - H LEU 53 3.39 20 0.14 0.25 +*++++++++++++++++++ peak 238 HB3 ASN 52 - H LEU 53 Upper HB2 ASN 52 - QG2 THR 67 3.79 11 0.03 0.10 ++ ++ + + *+ + + + peak 4728 HB3 ASN 52 - QG2 THR 67 QG2 ILE 37 - HD1 TRP 82 Upper H LEU 53 - HB3 LEU 53 3.50 20 0.11 0.15 +++++++++++++++++++* peak 834 Upper H LEU 53 - QD1 LEU 53 3.68 20 0.27 0.32 +++++*++++++++++++++ peak 837 Upper HB2 LEU 53 - QD2 LEU 62 3.39 6 0.02 0.11 +++ ++ * peak 5274 QD1 ILE 37 - HA SER 75 Upper HB2 TYR 54 - HG2 LYS 63 2.79 9 0.04 0.13 ++ ++ + + *+ + peak 4682 HB2 TYR 54 - HG3 LYS 63 HB2 TYR 54 - QG2 THR 67 QG1 VAL 30 - QD PHE 34 Upper QD TYR 54 - HB3 GLU 65 3.72 12 0.03 0.13 +++ ++++ +++*+ peak 6854 HB VAL 18 - QD1 ILE 93 QB ALA 79 - QD1 ILE 93 Upper QD TYR 54 - QG2 THR 67 3.55 20 0.13 0.27 +++++++++*++++++++++ peak 6900 HG12 ILE 93 - QG2 VAL 95 Upper HA ARG 57 - HG2 ARG 57 3.16 12 0.10 0.25 +* ++++++ + + ++ peak 2661 HA ARG 57 - HG3 ARG 57 Upper HA ARG 57 - HD2 ARG 57 3.94 10 0.11 0.31 ++ ++*++ + + + peak 2663 HA ARG 57 - HD3 ARG 57 Upper HA ARG 57 - HA GLU 58 4.05 20 0.55 0.61 ++++++++++*+++++++++ peak 5889 Upper HB2 ARG 57 - H GLU 58 3.45 12 0.18 0.53 ++ ++++++ + + *+ peak 253 HB3 ARG 57 - H GLU 58 Upper HG2 ARG 57 - HG3 GLU 58 4.88 6 0.02 0.14 + ++ + + * peak 4865 HG3 ARG 57 - HG3 GLU 58 Upper HD2 ARG 57 - HG2 GLU 58 4.93 8 0.03 0.10 + + + + + + +* peak 5893 HD3 ARG 57 - HG2 GLU 58 Upper H GLU 58 - HG3 GLU 58 3.57 8 0.03 0.11 +* + + + ++ + peak 855 Upper HA GLU 58 - HG2 GLU 58 3.66 6 0.05 0.23 + +* + ++ peak 2725 Upper HA GLU 58 - HG3 GLU 58 3.68 13 0.13 0.23 +* ++ + ++++ ++ ++ peak 2731 Upper HB2 GLU 58 - H GLY 60 4.04 7 0.04 0.20 ++ ++ + +* peak 6748 HB3 GLU 58 - H GLY 60 HB2 GLU 87 - H ASN 91 Upper HB3 GLU 58 - HG2 GLU 58 2.85 13 0.09 0.16 ++ ++ * ++ ++++ ++ peak 2722 Upper HB3 GLU 58 - QG2 THR 59 3.68 17 0.13 0.42 ++ +++ +*++++++++ ++ peak 5900 Upper HG2 GLU 58 - QG2 THR 59 4.18 17 0.11 0.39 +++++++++++* ++ +++ peak 5902 Upper HG3 GLU 58 - QG2 THR 59 4.25 16 0.10 0.47 ++++ +++ +++ *++ +++ peak 5903 Upper H THR 59 - HA2 GLY 60 4.58 7 0.03 0.16 + + ++ +* + peak 5909 Upper H GLY 60 - HG2 LYS 61 4.81 8 0.04 0.27 + + * +++ + + peak 5935 H GLY 60 - HG3 LYS 61 Upper H LYS 61 - H LEU 62 4.47 20 0.13 0.17 +++++++++*++++++++++ peak 1105 Upper HB3 LYS 61 - H LEU 62 3.60 17 0.07 0.18 +++++++ +++*++ ++++ peak 274 HD2 LYS 61 - H LEU 62 HD3 LYS 61 - H LEU 62 Upper HG2 LYS 61 - H LEU 62 3.67 10 0.05 0.30 + + + +++ ++ +* peak 276 HG3 LYS 61 - H LEU 62 Upper H LEU 62 - HB3 LEU 62 3.45 20 0.09 0.15 +++++++++++++++++++* peak 876 Upper H LEU 62 - QD1 LEU 62 3.53 20 0.20 0.29 ++++++++++++++++++*+ peak 879 Upper H LEU 62 - QD2 LEU 62 3.63 20 0.11 0.18 ++++*+++++++++++++++ peak 878 Upper H LEU 62 - H LYS 63 4.33 20 0.28 0.32 +++++++++++*++++++++ peak 281 Upper HA LEU 62 - QD1 LEU 62 3.59 20 0.24 0.29 +++++++++++++++++++* peak 2850 Upper HG LEU 62 - H LYS 63 4.46 20 0.13 0.22 +++++++++++++++++++* peak 285 Upper QD1 LEU 62 - H LYS 63 4.02 20 0.19 0.30 +++++++++++*++++++++ peak 287 Upper H LYS 63 - HG2 LYS 63 3.20 11 0.05 0.13 *+ ++ +++++ ++ peak 885 H LYS 63 - HG3 LYS 63 Upper HA LYS 63 - HD2 LYS 63 4.37 9 0.06 0.18 ++ + * ++ +++ peak 2892 Upper HA LYS 63 - HD3 LYS 63 4.40 17 0.10 0.17 +++++ +*+ +++++++++ peak 2893 Upper HB2 LYS 63 - HA3 GLY 64 4.78 7 0.03 0.12 + + * + +++ peak 6654 HA3 GLY 85 - HB2 PRO 92 Upper HB3 LYS 63 - HD3 LYS 63 3.88 10 0.06 0.26 ++ + ++*+ +++ peak 2913 Upper HG2 LYS 63 - H GLU 65 4.44 8 0.04 0.20 + ++ ++ +*+ peak 6267 HG3 LYS 63 - H GLU 65 HG12 ILE 40 - HB2 ASP 71 HD2 LYS 41 - HB2 ASP 71 HD3 LYS 41 - HB2 ASP 71 Upper HA THR 67 - QG1 VAL 68 5.41 19 0.04 0.05 +++++++ +++++++*++++ peak 6158 Upper QG2 THR 67 - H VAL 68 3.51 8 0.03 0.14 ++ ++ * + + + peak 313 Upper H VAL 68 - HA SER 69 5.08 9 0.03 0.08 ++ + + ++++ * peak 6145 Upper QG2 VAL 68 - H SER 69 3.87 14 0.04 0.12 ++++ + ++ *++++++ peak 317 Upper H SER 69 - HB2 SER 69 3.70 9 0.02 0.08 + * + +++ + + + peak 913 Upper HB3 SER 69 - H PHE 70 4.18 15 0.10 0.29 + +++++*+++++ + ++ peak 322 Upper HA PHE 70 - HB2 ASP 71 4.66 20 0.23 0.28 ++++++*+++++++++++++ peak 6247 Upper HA PHE 70 - HB3 ASP 71 4.40 20 0.09 0.14 ++++++++++++*+++++++ peak 6248 Upper HB2 PHE 70 - HB3 ASP 71 5.12 11 0.03 0.10 + + +++ + + *+ ++ peak 6274 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 12 0.05 0.11 + ++ * ++ + +++++ peak 330 Upper HB3 ASP 71 - H ASP 72 3.73 20 0.19 0.24 ++++++++++*+++++++++ peak 334 Upper HA PRO 73 - HB3 LYS 77 4.16 12 0.07 0.21 ++ ++++++ ++ * + peak 5712 HA PRO 74 - HB3 LYS 77 QD PHE 34 - QD1 ILE 51 Upper HA PRO 74 - H ALA 78 3.85 20 0.16 0.30 +++++++++*++++++++++ peak 5666 HB2 GLU 23 - QG1 VAL 25 QG2 ILE 40 - HB3 MET 50 Upper HG2 PRO 74 - H ALA 76 4.58 9 0.13 0.47 + ++ + +*+ + + peak 6370 H ALA 76 - HB3 LYS 77 Upper HG3 PRO 74 - H ALA 76 4.44 10 0.06 0.18 + +++ + +++ * + peak 6369 H ALA 76 - HB2 LYS 77 Upper H SER 75 - QB ALA 76 3.96 13 0.04 0.13 +++ +++ ++* + + ++ peak 6353 Upper HA ALA 76 - H ALA 78 4.29 20 0.11 0.15 ++++++++++++++*+++++ peak 5396 QD1 ILE 40 - H ASP 71 Upper HA ALA 76 - H ALA 79 3.58 17 0.07 0.16 +++ ++ +++++++++++* peak 6164 HA THR 15 - H VAL 68 Upper HA ALA 76 - H ILE 80 3.78 7 0.03 0.15 ++ + +* + + peak 6879 HB2 ASP 84 - HB VAL 95 Upper QB ALA 76 - QB ALA 78 4.15 10 0.03 0.10 +* + ++ ++ + ++ peak 6440 HG2 LYS 77 - QB ALA 78 HG3 LYS 77 - QB ALA 78 Upper H LYS 77 - HB2 LYS 77 2.98 9 0.27 0.61 + ++ + ++* + + peak 940 Upper H LYS 77 - HG2 LYS 77 3.05 10 0.48 0.97 +* + ++ ++ + ++ peak 943 H LYS 77 - HG3 LYS 77 Upper H LYS 77 - HD3 LYS 77 4.29 18 0.15 0.43 +++++++++ ++++*++++ peak 945 Upper H LYS 77 - HE2 LYS 77 5.42 11 0.07 0.22 ++ + ++ ++ ++ +* peak 3330 H LYS 77 - HE3 LYS 77 Upper H LYS 77 - QB ALA 78 4.06 20 0.15 0.22 *+++++++++++++++++++ peak 6413 Upper H LYS 77 - H ALA 79 3.95 6 0.01 0.06 + + + +* + peak 6114 HG12 ILE 51 - H VAL 68 H VAL 68 - QG1 VAL 95 Upper HA LYS 77 - HD2 LYS 77 4.27 19 0.19 0.32 +++++++++++*+++ ++++ peak 3301 Upper HA LYS 77 - HD3 LYS 77 3.89 19 0.16 0.22 +++++*+++++++++ ++++ peak 3257 Upper HA LYS 77 - H ALA 79 3.40 10 0.03 0.08 +++ + + ++ + *+ peak 4777 QG2 ILE 16 - HZ PHE 70 QG2 ILE 37 - HZ PHE 70 Upper HA LYS 77 - HG13 ILE 80 4.29 9 0.03 0.14 +++ + + *+ + + peak 6859 HA2 GLY 20 - H LYS 94 Upper HA LYS 77 - H ASP 81 3.95 20 0.18 0.27 +++*++++++++++++++++ peak 4769 HA3 GLY 20 - H GLY 22 Upper HB2 LYS 77 - H ALA 78 3.15 10 0.19 0.46 + ++ * +++ ++ + peak 351 Upper HB3 LYS 77 - H ALA 78 3.58 20 0.44 0.53 ++++++++++++*+++++++ peak 352 Upper HG2 LYS 77 - H ALA 78 3.60 10 0.04 0.13 ++ + +* ++ + ++ peak 354 HG3 LYS 77 - H ALA 78 Upper HG2 LYS 77 - QD1 ILE 80 4.16 9 0.03 0.16 + ++ + ++ +* + peak 6937 HG3 LYS 77 - QD1 ILE 80 HB3 PHE 17 - H SER 96 Upper HG2 LYS 77 - QE PHE 97 3.42 6 0.03 0.15 + * + ++ + peak 5691 HG3 LYS 77 - QE PHE 97 HG2 LYS 77 - HZ PHE 97 HG3 LYS 77 - HZ PHE 97 HB THR 42 - QE MET 50 Upper HD2 LYS 77 - HB3 ASP 81 4.82 14 0.09 0.33 ++ +++ ++++ * ++++ peak 6552 HB ILE 80 - HB3 ASP 81 Upper H ALA 78 - H ILE 80 3.75 20 0.13 0.18 ++++++++++++++*+++++ peak 5509 QG2 THR 42 - H MET 50 Upper QB ALA 78 - H ILE 80 3.09 13 0.04 0.08 +++++ *+ ++ + + ++ peak 5008 QB ALA 78 - QD PHE 83 HB THR 26 - H GLU 28 Upper QB ALA 78 - HB3 ASP 81 3.90 10 0.03 0.14 ++ ++ + ++ *++ peak 5609 QG2 THR 46 - H GLN 48 Upper QB ALA 78 - H TRP 82 3.80 13 0.09 0.23 +++ + ++ +++*+++ peak 5263 HA TYR 33 - HE21 GLN 36 Upper QB ALA 78 - H TRP 82 3.68 20 0.23 0.30 +++*++++++++++++++++ peak 4906 QG1 VAL 25 - HA3 GLY 64 Upper H ALA 79 - H TRP 82 3.48 7 0.03 0.11 + + + + +* + peak 5694 H ALA 79 - H PHE 83 HE2 LYS 41 - QE MET 50 Upper HA ALA 79 - H ASP 81 4.48 15 0.05 0.10 +++ ++++++++++*+ peak 1195 HA ALA 79 - H ASP 84 H ASP 84 - HA3 GLY 85 Upper H ILE 80 - QG2 ILE 80 3.69 20 0.09 0.10 +++++++++*++++++++++ peak 3366 Upper H ILE 80 - QG1 VAL 95 3.49 15 0.07 0.21 ++++++ +++ ++*+++ peak 6666 HA PHE 83 - HD3 LYS 86 Upper HA ILE 80 - HB3 ASP 84 4.61 9 0.07 0.21 + +++++ + * + peak 7074 HB3 LYS 35 - HG13 ILE 40 Upper HG12 ILE 80 - H ASP 81 3.94 18 0.11 0.25 + ++*+++++++++++ +++ peak 369 Upper QD1 ILE 80 - H TRP 82 4.03 6 0.01 0.05 + ++ ++ * peak 4533 QD1 ILE 80 - H ALA 98 HB3 ASN 14 - HG3 PRO 73 Upper H ASP 81 - HA TRP 82 4.70 11 0.14 0.26 ++ +*++ ++ + ++ peak 4500 HA TRP 82 - H ASP 84 Upper H ASP 81 - HB2 TRP 82 4.53 11 0.05 0.10 ++ ++++ ++ * ++ peak 6548 HB2 TRP 82 - H ASP 84 Upper H ASP 81 - QG1 VAL 95 3.74 7 0.02 0.09 + +++ + * + peak 5609 H ASP 84 - QG1 VAL 95 QG2 THR 46 - H GLN 48 Upper H TRP 82 - HD1 TRP 82 4.40 20 0.68 0.72 +++++++++++++++++++* peak 969 Upper HA TRP 82 - HE3 TRP 82 3.60 17 0.12 0.25 ++++ + ++*+++++++++ peak 3411 Upper HA TRP 82 - QE PHE 83 5.40 20 0.20 0.38 +++++++++++++++*++++ peak 6560 Upper HB2 TRP 82 - HD1 TRP 82 3.46 20 0.41 0.42 ++++++++++*+++++++++ peak 4580 Upper HB2 TRP 82 - H PHE 83 3.56 20 0.20 0.29 +++*++++++++++++++++ peak 378 Upper HB3 TRP 82 - HZ PHE 83 4.11 20 0.35 0.42 *+++++++++++++++++++ peak 6563 Upper HD1 TRP 82 - HZ PHE 83 4.02 12 0.05 0.22 + ++++* + +++ ++ peak 4723 Upper HB2 PHE 83 - QG1 VAL 95 4.51 7 0.02 0.12 + *+ ++ ++ peak 5537 HB3 ASN 43 - HB2 GLN 48 Upper HB3 PHE 83 - QD1 ILE 93 3.44 11 0.04 0.14 ++ ++++ ++ +* + peak 6865 HB2 GLN 19 - HB2 LYS 94 Upper QD PHE 83 - HD2 LYS 86 4.06 11 0.04 0.10 + + +*+ + + + +++ peak 6136 QG2 THR 15 - QG1 VAL 68 Upper QD PHE 83 - HD3 LYS 86 4.14 15 0.16 0.35 +++*+++++ ++++++ peak 5495 QG2 THR 42 - HB2 PRO 49 Upper H ASP 84 - HB2 ASP 84 3.05 7 0.05 0.18 *+ + ++ + + peak 985 Upper H ASP 84 - H GLY 85 4.17 9 0.04 0.17 + +*+++ + + + peak 1125 Upper H ASP 84 - H VAL 95 3.98 9 0.14 0.43 + +++++ + + * peak 5258 HB3 GLN 36 - QE PHE 83 HB3 GLN 36 - HZ PHE 83 Upper HA ASP 84 - HA2 GLY 85 4.23 20 0.13 0.15 +++++*++++++++++++++ peak 7165 Upper HA ASP 84 - QG1 VAL 95 4.03 9 0.05 0.19 + *++++ + + + peak 6354 H SER 75 - QB ALA 78 Upper HB2 ASP 84 - H GLY 85 4.45 8 0.04 0.20 + +*++ + + + peak 396 Upper HB2 ASP 84 - QG1 VAL 95 4.59 9 0.04 0.17 + +++++* + + peak 6267 HG12 ILE 40 - HB2 ASP 71 HD2 LYS 41 - HB2 ASP 71 HD3 LYS 41 - HB2 ASP 71 Upper HB2 ASP 84 - QG2 VAL 95 4.02 14 0.05 0.12 ++++++ * ++++ + + + peak 6156 HA THR 15 - QG2 VAL 68 HA ALA 66 - QG2 VAL 68 Upper HB3 ASP 84 - H VAL 95 4.06 11 0.04 0.11 + *++++ + + +++ peak 5996 QD1 LEU 21 - HA3 GLY 64 Upper H GLY 85 - HB ILE 93 4.44 12 0.05 0.14 + +++ +* ++ ++ ++ peak 5308 H GLY 85 - HB2 LYS 94 QD1 ILE 37 - HZ PHE 70 Upper HA3 GLY 85 - HA LYS 94 4.34 9 0.04 0.15 ++* + ++ +++ peak 5133 HB3 ASP 32 - HE2 LYS 35 HB3 ASP 32 - HE3 LYS 35 Upper H LYS 86 - HB2 LYS 86 3.36 20 0.12 0.19 +++*++++++++++++++++ peak 992 Upper H LYS 86 - HD2 LYS 86 4.68 14 0.06 0.26 ++*+++++ ++++++ peak 3602 Upper H LYS 86 - HD3 LYS 86 3.94 16 0.29 0.42 +++++*++++ ++++++ peak 997 Upper H LYS 86 - H GLU 87 4.07 20 0.43 0.45 +++++++++*++++++++++ peak 1127 Upper H LYS 86 - HA LYS 94 4.41 15 0.10 0.26 ++++ + *+++ ++ ++++ peak 6426 HD3 LYS 77 - QD1 ILE 80 Upper H LYS 86 - HA LYS 94 3.65 6 0.03 0.39 + * ++ ++ peak 4733 HB3 GLN 19 - HB3 LYS 94 HB3 GLN 19 - HG2 LYS 94 Upper HB3 LYS 86 - HD2 LYS 86 4.10 15 0.04 0.11 +++++++++ ++*+++ peak 3605 Upper HB3 LYS 86 - HE2 LYS 86 4.06 17 0.08 0.31 +++++++++*+ ++++++ peak 3625 Upper HB3 LYS 86 - HE3 LYS 86 4.49 7 0.02 0.18 + ++ *+ + + peak 3635 Upper HB3 LYS 86 - H GLU 87 3.27 20 0.13 0.20 ++++*+++++++++++++++ peak 404 Upper HG2 LYS 86 - HD2 LYS 86 2.64 14 0.07 0.16 +++ +++++* ++ +++ peak 3588 Upper HG2 LYS 86 - HD3 LYS 86 2.80 19 0.13 0.19 +++ ++++++++++*+++++ peak 3616 Upper HG2 LYS 86 - H GLU 87 3.86 11 0.04 0.17 ++++ + ++* + ++ peak 405 H GLU 87 - HG13 ILE 93 Upper HG3 LYS 86 - HE3 LYS 86 3.80 7 0.05 0.17 ++ *+ ++ + peak 3637 Upper HG3 LYS 86 - H GLU 87 4.09 20 0.21 0.42 +++*++++++++++++++++ peak 406 Upper HD2 LYS 86 - H GLU 87 3.22 19 0.24 0.34 ++++++*++ ++++++++++ peak 1003 H GLU 87 - HB3 GLU 87 Upper H GLU 87 - HG2 GLU 87 3.78 13 0.04 0.16 ++ ++ ++* ++ ++++ peak 1004 Upper H GLU 87 - HG3 GLU 87 3.28 7 0.02 0.11 + + + + + * + peak 1005 Upper H GLU 87 - H PHE 88 4.49 12 0.02 0.04 ++ + + *++++++ + peak 411 Upper HA GLU 87 - HG2 GLU 87 3.80 9 0.04 0.17 ++ + + ++ +* + peak 3661 Upper HB2 GLU 87 - HG2 GLU 87 2.83 20 0.13 0.17 ++++++++*+++++++++++ peak 3652 Upper HB2 GLU 87 - H PHE 88 3.98 9 0.04 0.14 *++ + + + +++ peak 413 Upper HB2 GLU 87 - HA ASN 91 4.71 18 0.24 0.43 ++++++ +++++++*+++ + peak 6753 HA ASN 91 - HB2 PRO 92 Upper HG2 GLU 87 - HA ASN 91 4.66 8 0.06 0.20 ++ + +* ++ + peak 6143 HB ILE 16 - H VAL 68 Upper HG2 GLU 87 - HA ASN 91 4.32 10 0.09 0.25 ++ ++ + *+ ++ + peak 6468 H ALA 76 - H ALA 79 Upper HG3 GLU 87 - HA ASN 91 3.88 20 0.13 0.22 ++++++*+++++++++++++ peak 6751 HA ASN 91 - HB3 PRO 92 HA ASN 91 - HG3 PRO 92 Upper H PHE 88 - HB2 ASN 91 2.76 7 0.02 0.04 ++ ++ +* + peak 7100 H PHE 88 - HB3 ASN 91 QG2 VAL 30 - QD1 LEU 53 QD1 LEU 53 - QD2 LEU 62 Upper HA PHE 88 - QG2 ILE 93 3.70 12 0.07 0.19 + +++ + * ++++++ peak 5497 QG2 THR 42 - HD2 PRO 49 Upper HB3 PHE 88 - QD1 ILE 93 3.77 7 0.02 0.13 + + ++ + *+ peak 5121 HA ASP 32 - HG3 LYS 35 Upper QD PHE 88 - HZ PHE 88 3.16 20 0.64 0.64 +++++++++++++++++++* peak 4629 Upper HA SER 89 - HB3 SER 89 2.92 15 0.06 0.11 ++* +++ ++++ ++ +++ peak 3726 Upper HA SER 89 - H ASN 91 4.19 11 0.06 0.22 + *++ + + +++++ peak 6760 H ASN 91 - HD2 PRO 92 Upper H ASN 91 - HB2 ASN 91 2.85 18 0.15 0.32 *+++++ ++++++++++++ peak 1020 H ASN 91 - HB3 ASN 91 Upper H ASN 91 - HD3 PRO 92 4.26 20 0.40 0.56 +++++++++*++++++++++ peak 6761 Upper HA ASN 91 - HG2 PRO 92 4.20 20 0.23 0.35 +++++++++++++++++*++ peak 6752 Upper HA ASN 91 - HG3 PRO 92 4.37 13 0.05 0.13 ++++ + ++ + + + *++ peak 6789 Upper HG3 PRO 92 - H ILE 93 5.00 20 0.35 0.53 +++*++++++++++++++++ peak 4375 Upper HA ILE 93 - QD1 ILE 93 4.00 20 0.15 0.17 +++++++++++*++++++++ peak 3808 Upper HB ILE 93 - H VAL 95 3.79 6 0.04 0.20 + + * + + + peak 439 HB2 LYS 94 - H VAL 95 Upper QG2 ILE 93 - H LYS 94 3.50 17 0.08 0.20 ++++++++++* ++++++ peak 433 Upper HG13 ILE 93 - H VAL 95 4.03 9 0.03 0.20 + + ++ ++ + * + peak 441 HG2 LYS 94 - H VAL 95 Upper HG13 ILE 93 - H VAL 95 3.88 14 0.04 0.14 +*+ + +++ + ++ ++++ peak 440 HB3 LYS 94 - H VAL 95 Upper H LYS 94 - HG3 LYS 94 4.13 9 0.05 0.17 ++ + ++ + +*+ peak 1035 Upper H LYS 94 - HD2 LYS 94 4.35 18 0.12 0.21 ++++++++++++++ *+ ++ peak 1037 H LYS 94 - HD3 LYS 94 Upper HA LYS 94 - HB VAL 95 4.80 20 0.09 0.22 ++++++++++++++++++*+ peak 6876 Upper HB3 LYS 94 - HG3 LYS 94 2.40 19 0.11 0.54 ++++++ ++++++++++*++ peak 3887 Upper HG3 LYS 94 - H VAL 95 4.28 13 0.11 0.24 + ++++ + + +* +++ + peak 442 Upper QG1 VAL 95 - H PHE 97 4.29 17 0.10 0.22 ++++ + ++*+++++++++ peak 5495 QG2 THR 42 - HB2 PRO 49 Upper QG2 VAL 95 - H SER 96 3.98 18 0.09 0.17 ++++ ++++++++++ ++*+ peak 450 Upper QG2 VAL 95 - HA SER 96 4.39 20 1.01 1.03 ++*+++++++++++++++++ peak 6954 Upper H SER 96 - HB2 SER 96 3.71 15 0.09 0.22 ++ *++++ +++++ +++ peak 3958 Upper H SER 96 - HB3 SER 96 3.73 13 0.09 0.28 ++*+ ++++ + ++ ++ peak 3962 Upper HB3 SER 96 - HB3 PHE 97 5.37 9 0.08 0.36 *+ + + + ++++ peak 6940 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 18 0.11 0.18 +++++++ ++++ ++++*++ peak 459 Upper HB3 PHE 97 - QB ALA 98 5.19 20 0.27 0.35 ++++*+++++++++++++++ peak 6961 Upper QD PHE 97 - QB ALA 98 4.98 17 0.08 0.20 ++++ ++++ +++*+++++ peak 6989 Upper H ALA 98 - H THR 99 4.30 20 0.14 0.23 ++++++++++++++++++*+ peak 464 Upper QB ALA 98 - H THR 99 3.05 14 0.05 0.13 +++++* ++ ++ ++ ++ peak 466 VdW CG2 ILE 37 - C ILE 37 2.90 20 0.31 0.33 ++++++++++*+++++++++ VdW CG2 THR 42 - C THR 42 2.90 14 0.19 0.26 +++ + * +++++++ ++ VdW HB3 GLN 48 - HD2 PRO 49 2.00 7 0.14 0.25 + + +++ +* VdW CB ASP 72 - HD2 PRO 74 2.60 20 0.39 0.41 +++*++++++++++++++++ VdW C ASP 72 - HD2 PRO 74 2.50 20 0.54 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 0.27 0.28 ++++*+++++++++++++++ VdW CG PRO 73 - HD3 PRO 74 2.60 20 0.38 0.39 ++++*+++++++++++++++ VdW HG2 PRO 73 - HD3 PRO 74 2.00 20 0.48 0.49 ++++*+++++++++++++++ VdW HD2 PRO 73 - CD PRO 74 2.60 20 0.25 0.25 ++++*+++++++++++++++ VdW O ILE 80 - N ASP 84 2.75 6 0.10 0.30 + + + * + + VdW O ILE 80 - CB ASP 84 2.90 7 0.19 0.26 + +*+++ + VdW O PHE 83 - C ASP 84 2.80 11 0.21 0.40 ++ *+++ ++ + ++ VdW HA ASN 91 - CD PRO 92 2.60 7 0.18 0.24 +* + + + + + Angle PSI PHE 34 -51.50 -8.30 7 4.27 7.57 + + + + +* + Ori 2 H GLY 22 - N GLY 22 2.88 20 7.90 9.71 ++++++++++*+++++++++ Ori 2 H GLN 48 - N GLN 48 -10.63 13 5.52 9.03 * ++++++++ ++ ++ Ori 2 H LYS 63 - N LYS 63 -12.95 15 6.43 10.10 +++ +++++++*+ + ++ Ori 2 H ASP 84 - N ASP 84 8.53 11 7.97 15.65 ++ *+++ ++ + ++ Ori 1 H ASP 84 - N ASP 84 19.30 19 7.78 9.52 +++++ ++++*+++++++++ Ori 1 H GLY 85 - N GLY 85 -15.64 11 6.09 9.16 ++ +*++ ++ + ++ 478 violated distance restraints. 18 violated van der Waals restraints. 1 violated angle restraint. 6 violated residual dipolar coupling restraints. RDC statistics: Orientation 1: Correlation coefficient : 0.914 +/- 0.015 (0.888..0.944, best in conformer 8) Q = rms(Dcalc-Dobs)/rms(Dobs): 40.344 +/- 3.512 % (32.911..45.905) Q normalized by tensor : 30.601 +/- 3.313 % (23.528..35.509) Alignment tensor magnitude : 8.992 +/- 0.214 Hz (8.661..9.424, best 9.424; input 9.424) Alignment tensor rhombicity : 0.407 +/- 0.024 (0.371..0.463, best 0.442; input 0.442) Orientation 2: Correlation coefficient : 0.876 +/- 0.024 (0.842..0.919, best in conformer 18) Q = rms(Dcalc-Dobs)/rms(Dobs): 48.159 +/- 4.348 % (39.484..53.974) Q normalized by tensor : 38.122 +/- 4.835 % (29.430..45.305) Alignment tensor magnitude : -7.908 +/- 0.336 Hz (-7.308..-8.416, best -8.293; input -8.293) Alignment tensor rhombicity : 0.428 +/- 0.026 (0.380..0.475, best 0.455; input 0.455) RMSDs for residues 12..96: Average backbone RMSD to mean : 0.42 +/- 0.08 A (0.30..0.60 A; 20 structures) Average heavy atom RMSD to mean : 0.88 +/- 0.08 A (0.74..1.09 A; 20 structures)