data_nef_c18338_2luw save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 1 GLY start . false 2 A 2 ASN middle . . 3 A 3 VAL middle . . 4 A 4 LEU middle . . 5 A 5 LYS middle . . 6 A 6 ASN middle . . 7 A 7 ASN middle . . 8 A 8 THR middle . . 9 A 9 PRO middle . false 10 A 10 VAL middle . . 11 A 11 SER middle . . 12 A 12 ASN middle . . 13 A 13 LEU middle . . 14 A 14 THR middle . . 15 A 15 GLY middle . false 16 A 16 ASN middle . . 17 A 17 LYS middle . . 18 A 18 GLY middle . false 19 A 19 SER middle . . 20 A 20 GLU middle . . 21 A 21 VAL middle . . 22 A 22 PHE middle . . 23 A 23 TYR middle . . 24 A 24 THR middle . . 25 A 25 PHE middle . . 26 A 26 THR middle . . 27 A 27 VAL middle . . 28 A 28 ASP middle . . 29 A 29 ARG middle . . 30 A 30 ASN middle . . 31 A 31 ALA middle . . 32 A 32 THR middle . . 33 A 33 ALA middle . . 34 A 34 VAL middle . . 35 A 35 VAL middle . . 36 A 36 SER middle . . 37 A 37 ILE middle . . 38 A 38 SER middle . . 39 A 39 GLY middle . false 40 A 40 GLY middle . false 41 A 41 SER middle . . 42 A 42 GLY middle . false 43 A 43 ASP middle . . 44 A 44 ALA middle . . 45 A 45 ASP middle . . 46 A 46 LEU middle . . 47 A 47 TYR middle . . 48 A 48 LEU middle . . 49 A 49 LYS middle . . 50 A 50 ALA middle . . 51 A 51 GLY middle . false 52 A 52 SER middle . . 53 A 53 LYS middle . . 54 A 54 PRO middle . false 55 A 55 THR middle . . 56 A 56 THR middle . . 57 A 57 SER middle . . 58 A 58 SER middle . . 59 A 59 TRP middle . . 60 A 60 ASP middle . . 61 A 61 CYS middle . . 62 A 62 ARG middle . . 63 A 63 PRO middle . false 64 A 64 TYR middle . . 65 A 65 ARG middle . . 66 A 66 TYR middle . . 67 A 67 GLY middle . false 68 A 68 ASN middle . . 69 A 69 ASN middle . . 70 A 70 GLU middle . . 71 A 71 SER middle . . 72 A 72 CYS middle . . 73 A 73 SER middle . . 74 A 74 VAL middle . . 75 A 75 SER middle . . 76 A 76 ALA middle . . 77 A 77 ALA middle . . 78 A 78 PRO middle . false 79 A 79 GLY middle . false 80 A 80 THR middle . . 81 A 81 THR middle . . 82 A 82 TYR middle . . 83 A 83 HIS middle . . 84 A 84 VAL middle . . 85 A 85 MET middle . . 86 A 86 ILE middle . . 87 A 87 LYS middle . . 88 A 88 GLY middle . false 89 A 89 TYR middle . . 90 A 90 SER middle . . 91 A 91 ASN middle . . 92 A 92 TYR middle . . 93 A 93 SER middle . . 94 A 94 GLY middle . false 95 A 95 VAL middle . . 96 A 96 THR middle . . 97 A 97 LEU middle . . 98 A 98 LYS middle . . 99 A 99 LEU middle . . 100 A 100 GLN middle . . 101 A 101 TYR end . . stop_ save_ save_assigned_chem_shift_list_of_PPc_region _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chem_shift_list_of_PPc_region loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty A 2 ASN HA H 1 4.781 0.007 A 2 ASN HBy H 1 2.684 0.007 A 2 ASN HBx H 1 2.539 0.004 A 2 ASN C C 13 173.968 0.000 A 2 ASN CA C 13 52.741 0.122 A 2 ASN CB C 13 38.630 0.039 A 3 VAL H H 1 8.265 0.006 A 3 VAL HA H 1 4.759 0.003 A 3 VAL HB H 1 1.934 0.006 A 3 VAL HGx% H 1 0.920 0.006 A 3 VAL HGy% H 1 0.859 0.007 A 3 VAL C C 13 176.909 0.000 A 3 VAL CA C 13 61.722 0.062 A 3 VAL CB C 13 33.686 0.021 A 3 VAL CGy C 13 21.491 0.039 A 3 VAL CGx C 13 21.181 0.003 A 3 VAL N N 15 122.825 0.059 A 4 LEU H H 1 9.280 0.007 A 4 LEU HA H 1 4.682 0.007 A 4 LEU HBy H 1 1.593 0.005 A 4 LEU HBx H 1 1.546 0.005 A 4 LEU HDx% H 1 0.647 0.005 A 4 LEU HDy% H 1 0.565 0.003 A 4 LEU HG H 1 1.609 0.004 A 4 LEU C C 13 174.940 0.000 A 4 LEU CA C 13 54.033 0.036 A 4 LEU CB C 13 44.267 0.051 A 4 LEU CDx C 13 24.415 0.006 A 4 LEU CG C 13 27.042 0.027 A 4 LEU N N 15 129.804 0.026 A 5 LYS H H 1 9.128 0.011 A 5 LYS HA H 1 4.646 0.005 A 5 LYS HBy H 1 1.825 0.004 A 5 LYS HBx H 1 1.664 0.005 A 5 LYS HDx H 1 1.717 0.005 A 5 LYS HDy H 1 1.717 0.005 A 5 LYS HEx H 1 2.990 0.004 A 5 LYS HEy H 1 2.990 0.004 A 5 LYS HGy H 1 1.525 0.003 A 5 LYS HGx H 1 1.443 0.003 A 5 LYS C C 13 177.066 0.000 A 5 LYS CA C 13 53.964 0.037 A 5 LYS CB C 13 33.992 0.068 A 5 LYS CD C 13 29.061 0.005 A 5 LYS CE C 13 42.004 0.027 A 5 LYS CG C 13 25.296 0.011 A 5 LYS N N 15 122.688 0.068 A 6 ASN H H 1 8.904 0.002 A 6 ASN HA H 1 4.093 0.004 A 6 ASN HBy H 1 2.511 0.006 A 6 ASN HBx H 1 2.451 0.004 A 6 ASN HD2y H 1 6.331 0.001 A 6 ASN HD2x H 1 6.214 0.002 A 6 ASN C C 13 177.770 0.000 A 6 ASN CA C 13 53.902 0.082 A 6 ASN CB C 13 37.500 0.029 A 6 ASN N N 15 122.057 0.049 A 6 ASN ND2 N 15 106.266 0.218 A 7 ASN H H 1 9.338 0.004 A 7 ASN HA H 1 4.288 0.005 A 7 ASN HBy H 1 2.947 0.010 A 7 ASN HBx H 1 2.616 0.006 A 7 ASN HD2y H 1 7.490 0.004 A 7 ASN HD2x H 1 6.716 0.003 A 7 ASN C C 13 173.951 0.000 A 7 ASN CA C 13 54.973 0.070 A 7 ASN CB C 13 37.751 0.071 A 7 ASN N N 15 123.685 0.037 A 7 ASN ND2 N 15 111.979 0.024 A 8 THR H H 1 7.549 0.004 A 8 THR HA H 1 4.722 0.009 A 8 THR HB H 1 4.070 0.005 A 8 THR HG2% H 1 1.150 0.004 A 8 THR CA C 13 59.574 0.050 A 8 THR CB C 13 69.994 0.039 A 8 THR CG2 C 13 20.423 0.007 A 8 THR N N 15 113.768 0.049 A 9 PRO HA H 1 4.394 0.004 A 9 PRO HBy H 1 1.891 0.008 A 9 PRO HBx H 1 1.733 0.008 A 9 PRO HDy H 1 3.768 0.006 A 9 PRO HDx H 1 3.564 0.005 A 9 PRO HGy H 1 2.036 0.009 A 9 PRO HGx H 1 1.741 0.005 A 9 PRO C C 13 175.923 0.000 A 9 PRO CA C 13 63.301 0.046 A 9 PRO CB C 13 32.867 0.027 A 9 PRO CD C 13 51.112 0.046 A 9 PRO CG C 13 27.409 0.020 A 10 VAL H H 1 9.188 0.005 A 10 VAL HA H 1 4.152 0.006 A 10 VAL HB H 1 1.945 0.008 A 10 VAL HGx% H 1 1.010 0.002 A 10 VAL HGy% H 1 0.900 0.005 A 10 VAL C C 13 174.978 0.000 A 10 VAL CA C 13 62.345 0.027 A 10 VAL CB C 13 32.781 0.036 A 10 VAL CGy C 13 21.848 0.019 A 10 VAL CGx C 13 20.968 0.029 A 10 VAL N N 15 125.810 0.038 A 11 SER H H 1 8.324 0.007 A 11 SER HA H 1 4.915 0.009 A 11 SER HBy H 1 3.711 0.003 A 11 SER HBx H 1 3.660 0.004 A 11 SER C C 13 173.290 0.000 A 11 SER CA C 13 57.858 0.058 A 11 SER CB C 13 65.713 0.125 A 11 SER N N 15 120.017 0.069 A 12 ASN H H 1 8.607 0.006 A 12 ASN HA H 1 3.927 0.004 A 12 ASN HBy H 1 3.010 0.007 A 12 ASN HBx H 1 2.652 0.008 A 12 ASN HD2y H 1 7.526 0.001 A 12 ASN HD2x H 1 6.799 0.002 A 12 ASN C C 13 175.182 0.000 A 12 ASN CA C 13 54.380 0.039 A 12 ASN CB C 13 37.235 0.037 A 12 ASN N N 15 115.305 0.046 A 12 ASN ND2 N 15 113.076 0.053 A 13 LEU H H 1 9.558 0.007 A 13 LEU HA H 1 4.342 0.007 A 13 LEU HBy H 1 1.691 0.002 A 13 LEU HBx H 1 1.485 0.003 A 13 LEU HDx% H 1 0.678 0.009 A 13 LEU HDy% H 1 0.848 0.004 A 13 LEU HG H 1 1.609 0.006 A 13 LEU C C 13 176.951 0.000 A 13 LEU CA C 13 56.999 0.058 A 13 LEU CB C 13 42.045 0.031 A 13 LEU CDy C 13 26.552 0.022 A 13 LEU CDx C 13 23.772 0.022 A 13 LEU CG C 13 27.257 0.049 A 13 LEU N N 15 122.314 0.049 A 14 THR H H 1 8.064 0.006 A 14 THR HA H 1 4.472 0.007 A 14 THR HB H 1 3.941 0.004 A 14 THR HG2% H 1 1.096 0.004 A 14 THR C C 13 172.445 0.000 A 14 THR CA C 13 59.328 0.116 A 14 THR CB C 13 72.103 0.083 A 14 THR CG2 C 13 19.837 0.006 A 14 THR N N 15 116.831 0.046 A 15 GLY H H 1 6.932 0.006 A 15 GLY HAy H 1 4.033 0.007 A 15 GLY HAx H 1 3.094 0.013 A 15 GLY C C 13 170.957 0.000 A 15 GLY CA C 13 45.006 0.016 A 15 GLY N N 15 111.731 0.059 A 16 ASN H H 1 8.361 0.004 A 16 ASN HA H 1 5.013 0.008 A 16 ASN HBy H 1 2.816 0.003 A 16 ASN HBx H 1 2.684 0.005 A 16 ASN C C 13 177.934 0.000 A 16 ASN CA C 13 51.372 0.054 A 16 ASN CB C 13 39.804 0.020 A 16 ASN N N 15 116.698 0.058 A 17 LYS H H 1 8.861 0.003 A 17 LYS HA H 1 3.550 0.006 A 17 LYS HBy H 1 1.692 0.004 A 17 LYS HBx H 1 1.584 0.005 A 17 LYS HDx H 1 1.603 0.006 A 17 LYS HDy H 1 1.603 0.006 A 17 LYS HEx H 1 2.849 0.005 A 17 LYS HEy H 1 2.849 0.005 A 17 LYS HGy H 1 1.229 0.007 A 17 LYS HGx H 1 1.118 0.005 A 17 LYS C C 13 176.745 0.000 A 17 LYS CA C 13 58.748 0.048 A 17 LYS CB C 13 31.984 0.027 A 17 LYS CD C 13 29.682 0.041 A 17 LYS CE C 13 41.796 0.025 A 17 LYS CG C 13 24.364 0.043 A 17 LYS N N 15 124.913 0.065 A 18 GLY H H 1 10.136 0.012 A 18 GLY HAy H 1 4.474 0.005 A 18 GLY HAx H 1 3.534 0.005 A 18 GLY C C 13 175.141 0.000 A 18 GLY CA C 13 45.452 0.031 A 18 GLY N N 15 117.930 0.047 A 19 SER H H 1 8.081 0.003 A 19 SER HA H 1 4.212 0.007 A 19 SER HBy H 1 4.100 0.002 A 19 SER HBx H 1 4.000 0.005 A 19 SER C C 13 173.353 0.000 A 19 SER CA C 13 59.222 0.072 A 19 SER CB C 13 65.186 0.113 A 19 SER N N 15 117.503 0.044 A 20 GLU H H 1 8.466 0.004 A 20 GLU HA H 1 4.863 0.008 A 20 GLU HBy H 1 1.838 0.006 A 20 GLU HBx H 1 1.487 0.006 A 20 GLU HGy H 1 2.252 0.003 A 20 GLU HGx H 1 2.196 0.003 A 20 GLU C C 13 175.067 0.000 A 20 GLU CA C 13 55.684 0.034 A 20 GLU CB C 13 33.087 0.056 A 20 GLU CG C 13 37.058 0.032 A 20 GLU N N 15 119.637 0.052 A 21 VAL H H 1 7.754 0.007 A 21 VAL HA H 1 4.581 0.008 A 21 VAL HB H 1 2.034 0.006 A 21 VAL HGx% H 1 1.033 0.005 A 21 VAL HGy% H 1 1.034 0.006 A 21 VAL C C 13 173.883 0.000 A 21 VAL CA C 13 60.326 0.038 A 21 VAL CB C 13 34.994 0.111 A 21 VAL CGy C 13 21.196 0.018 A 21 VAL CGx C 13 20.232 0.074 A 21 VAL N N 15 119.777 0.055 A 22 PHE H H 1 8.417 0.004 A 22 PHE HA H 1 5.793 0.005 A 22 PHE HBy H 1 3.572 0.005 A 22 PHE HBx H 1 2.648 0.006 A 22 PHE HDx H 1 7.332 0.006 A 22 PHE HDy H 1 7.332 0.006 A 22 PHE C C 13 175.982 0.000 A 22 PHE CA C 13 57.912 0.054 A 22 PHE CB C 13 42.338 0.074 A 22 PHE N N 15 121.244 0.055 A 23 TYR H H 1 9.750 0.007 A 23 TYR HA H 1 5.414 0.007 A 23 TYR HBy H 1 3.035 0.008 A 23 TYR HBx H 1 2.582 0.011 A 23 TYR HDx H 1 6.705 0.004 A 23 TYR C C 13 176.572 0.000 A 23 TYR CA C 13 56.927 0.121 A 23 TYR CB C 13 44.428 0.091 A 23 TYR N N 15 120.717 0.044 A 24 THR H H 1 8.735 0.005 A 24 THR HA H 1 5.649 0.004 A 24 THR HB H 1 3.809 0.005 A 24 THR HG2% H 1 0.699 0.007 A 24 THR C C 13 173.680 0.000 A 24 THR CA C 13 60.052 0.131 A 24 THR CB C 13 73.365 0.010 A 24 THR CG2 C 13 22.067 0.012 A 24 THR N N 15 111.772 0.058 A 25 PHE H H 1 8.767 0.006 A 25 PHE HA H 1 5.148 0.006 A 25 PHE HBy H 1 3.382 0.006 A 25 PHE HBx H 1 3.259 0.005 A 25 PHE HDx H 1 6.704 0.003 A 25 PHE HDy H 1 6.704 0.003 A 25 PHE C C 13 172.533 0.000 A 25 PHE CA C 13 57.739 0.087 A 25 PHE CB C 13 43.338 0.075 A 25 PHE N N 15 112.405 0.101 A 26 THR H H 1 8.136 0.006 A 26 THR HA H 1 4.732 0.005 A 26 THR HB H 1 4.365 0.009 A 26 THR HG2% H 1 1.193 0.004 A 26 THR C C 13 173.152 0.000 A 26 THR CA C 13 59.514 0.103 A 26 THR CB C 13 72.910 0.067 A 26 THR CG2 C 13 22.148 0.002 A 26 THR N N 15 109.173 0.048 A 27 VAL H H 1 9.309 0.006 A 27 VAL HA H 1 4.623 0.006 A 27 VAL HB H 1 1.642 0.008 A 27 VAL HGx% H 1 0.045 0.004 A 27 VAL HGy% H 1 0.450 0.005 A 27 VAL C C 13 175.678 0.000 A 27 VAL CA C 13 59.754 0.059 A 27 VAL CB C 13 35.767 0.014 A 27 VAL CGy C 13 20.686 0.009 A 27 VAL CGx C 13 19.596 0.006 A 27 VAL N N 15 111.566 0.077 A 28 ASP H H 1 7.877 0.009 A 28 ASP HA H 1 4.641 0.006 A 28 ASP HBy H 1 2.875 0.010 A 28 ASP HBx H 1 2.657 0.009 A 28 ASP C C 13 175.436 0.000 A 28 ASP CA C 13 53.295 0.083 A 28 ASP CB C 13 40.867 0.104 A 28 ASP N N 15 117.022 0.053 A 29 ARG H H 1 7.465 0.007 A 29 ARG HA H 1 4.464 0.006 A 29 ARG HBy H 1 1.912 0.008 A 29 ARG HBx H 1 1.721 0.004 A 29 ARG HDy H 1 3.231 0.003 A 29 ARG HDx H 1 3.116 0.002 A 29 ARG HGy H 1 1.577 0.004 A 29 ARG HGx H 1 1.374 0.006 A 29 ARG C C 13 173.080 0.000 A 29 ARG CA C 13 53.610 0.024 A 29 ARG CB C 13 31.895 0.078 A 29 ARG CD C 13 43.301 0.002 A 29 ARG CG C 13 25.488 0.036 A 29 ARG N N 15 115.495 0.081 A 30 ASN H H 1 8.356 0.018 A 30 ASN HA H 1 4.949 0.004 A 30 ASN HBy H 1 2.667 0.004 A 30 ASN HBx H 1 2.624 0.004 A 30 ASN HD2y H 1 7.013 0.002 A 30 ASN HD2x H 1 6.809 0.000 A 30 ASN C C 13 175.473 0.000 A 30 ASN CA C 13 54.674 0.045 A 30 ASN CB C 13 37.986 0.052 A 30 ASN N N 15 117.722 0.045 A 30 ASN ND2 N 15 111.955 0.041 A 31 ALA H H 1 8.265 0.008 A 31 ALA HA H 1 4.612 0.005 A 31 ALA HB% H 1 1.264 0.003 A 31 ALA C C 13 175.924 0.000 A 31 ALA CA C 13 51.849 0.072 A 31 ALA CB C 13 22.909 0.137 A 31 ALA N N 15 126.531 0.120 A 32 THR H H 1 8.565 0.008 A 32 THR HA H 1 4.708 0.006 A 32 THR HB H 1 3.966 0.010 A 32 THR HG2% H 1 0.975 0.004 A 32 THR C C 13 173.217 0.000 A 32 THR CA C 13 62.729 0.049 A 32 THR CB C 13 68.616 0.021 A 32 THR CG2 C 13 21.731 0.004 A 32 THR N N 15 118.190 0.103 A 33 ALA H H 1 9.100 0.012 A 33 ALA HA H 1 4.915 0.005 A 33 ALA HB% H 1 0.847 0.010 A 33 ALA C C 13 175.117 0.000 A 33 ALA CA C 13 49.972 0.064 A 33 ALA CB C 13 20.978 0.099 A 33 ALA N N 15 131.345 0.094 A 34 VAL H H 1 8.660 0.014 A 34 VAL HA H 1 4.855 0.005 A 34 VAL HB H 1 1.856 0.008 A 34 VAL HGx% H 1 0.797 0.004 A 34 VAL HGy% H 1 0.683 0.002 A 34 VAL C C 13 176.293 0.000 A 34 VAL CA C 13 61.114 0.078 A 34 VAL CB C 13 33.759 0.018 A 34 VAL CGx C 13 21.070 0.023 A 34 VAL N N 15 121.390 0.120 A 35 VAL H H 1 8.924 0.007 A 35 VAL HA H 1 4.990 0.005 A 35 VAL HB H 1 1.566 0.010 A 35 VAL HGx% H 1 0.624 0.006 A 35 VAL HGy% H 1 0.745 0.003 A 35 VAL C C 13 173.736 0.000 A 35 VAL CA C 13 59.332 0.098 A 35 VAL CB C 13 33.831 0.111 A 35 VAL CGy C 13 22.797 0.032 A 35 VAL CGx C 13 22.047 0.013 A 35 VAL N N 15 129.290 0.050 A 36 SER H H 1 9.168 0.004 A 36 SER HA H 1 5.372 0.008 A 36 SER HBy H 1 3.726 0.007 A 36 SER HBx H 1 3.547 0.006 A 36 SER C C 13 173.740 0.000 A 36 SER CA C 13 56.103 0.057 A 36 SER CB C 13 67.331 0.078 A 36 SER N N 15 119.476 0.051 A 37 ILE H H 1 8.887 0.006 A 37 ILE HA H 1 5.642 0.006 A 37 ILE HB H 1 1.632 0.005 A 37 ILE HD1% H 1 0.357 0.004 A 37 ILE HG1x H 1 1.801 0.002 A 37 ILE HG1y H 1 1.801 0.002 A 37 ILE HG2% H 1 0.632 0.005 A 37 ILE C C 13 176.096 0.000 A 37 ILE CA C 13 59.058 0.063 A 37 ILE CB C 13 41.934 0.086 A 37 ILE CD1 C 13 13.938 0.007 A 37 ILE CG1 C 13 26.797 0.021 A 37 ILE CG2 C 13 20.395 0.015 A 37 ILE N N 15 113.997 0.054 A 38 SER H H 1 8.090 0.003 A 38 SER HA H 1 4.847 0.008 A 38 SER HBy H 1 3.857 0.008 A 38 SER HBx H 1 3.661 0.007 A 38 SER HG H 1 5.097 0.000 A 38 SER C C 13 174.599 0.000 A 38 SER CA C 13 57.872 0.072 A 38 SER CB C 13 65.932 0.023 A 38 SER N N 15 111.547 0.049 A 39 GLY H H 1 7.850 0.004 A 39 GLY HAy H 1 4.292 0.008 A 39 GLY HAx H 1 3.827 0.004 A 39 GLY C C 13 173.002 0.000 A 39 GLY CA C 13 44.515 0.032 A 39 GLY N N 15 106.021 0.056 A 40 GLY H H 1 7.874 0.003 A 40 GLY HAy H 1 4.458 0.005 A 40 GLY HAx H 1 3.743 0.005 A 40 GLY C C 13 175.022 0.000 A 40 GLY CA C 13 45.624 0.043 A 40 GLY N N 15 101.705 0.038 A 41 SER H H 1 8.846 0.012 A 41 SER HA H 1 4.834 0.004 A 41 SER HBx H 1 3.719 0.005 A 41 SER HBy H 1 3.719 0.005 A 41 SER HG H 1 4.972 0.001 A 41 SER C C 13 175.203 0.000 A 41 SER CA C 13 56.835 0.087 A 41 SER CB C 13 66.196 0.057 A 41 SER N N 15 114.912 0.044 A 42 GLY H H 1 8.757 0.003 A 42 GLY HAy H 1 4.899 0.007 A 42 GLY HAx H 1 3.570 0.003 A 42 GLY C C 13 171.699 0.000 A 42 GLY CA C 13 45.097 0.024 A 42 GLY N N 15 111.688 0.062 A 43 ASP H H 1 7.555 0.005 A 43 ASP HA H 1 4.746 0.010 A 43 ASP HBy H 1 3.111 0.005 A 43 ASP HBx H 1 2.219 0.010 A 43 ASP C C 13 172.861 0.000 A 43 ASP CA C 13 53.997 0.074 A 43 ASP CB C 13 42.986 0.045 A 43 ASP N N 15 121.216 0.032 A 44 ALA H H 1 9.162 0.005 A 44 ALA HA H 1 4.482 0.006 A 44 ALA HB% H 1 0.095 0.001 A 44 ALA C C 13 178.085 0.000 A 44 ALA CA C 13 50.099 0.066 A 44 ALA CB C 13 18.852 0.110 A 44 ALA N N 15 129.132 0.107 A 45 ASP H H 1 9.369 0.007 A 45 ASP HA H 1 5.281 0.011 A 45 ASP HBy H 1 3.199 0.005 A 45 ASP HBx H 1 2.760 0.007 A 45 ASP C C 13 173.805 0.000 A 45 ASP CA C 13 52.924 0.096 A 45 ASP CB C 13 43.151 0.063 A 45 ASP N N 15 125.858 0.048 A 46 LEU H H 1 8.546 0.007 A 46 LEU HA H 1 4.515 0.008 A 46 LEU HBy H 1 1.759 0.008 A 46 LEU HBx H 1 0.973 0.012 A 46 LEU HDx% H 1 0.561 0.008 A 46 LEU HDy% H 1 0.653 0.002 A 46 LEU HG H 1 1.256 0.003 A 46 LEU C C 13 174.858 0.000 A 46 LEU CA C 13 54.827 0.055 A 46 LEU CB C 13 44.982 0.082 A 46 LEU CDy C 13 27.355 0.019 A 46 LEU CDx C 13 24.435 0.012 A 46 LEU N N 15 127.253 0.064 A 47 TYR H H 1 9.221 0.007 A 47 TYR HA H 1 5.254 0.006 A 47 TYR HBy H 1 3.252 0.008 A 47 TYR HBx H 1 2.554 0.006 A 47 TYR HDx H 1 6.988 0.001 A 47 TYR HDy H 1 6.988 0.001 A 47 TYR C C 13 174.921 0.000 A 47 TYR CA C 13 56.737 0.093 A 47 TYR CB C 13 42.933 0.089 A 47 TYR N N 15 123.266 0.053 A 48 LEU H H 1 9.195 0.007 A 48 LEU HA H 1 5.843 0.005 A 48 LEU HBy H 1 1.867 0.008 A 48 LEU HBx H 1 1.546 0.006 A 48 LEU HDx% H 1 1.039 0.006 A 48 LEU HDy% H 1 0.974 0.005 A 48 LEU HG H 1 1.886 0.006 A 48 LEU C C 13 176.539 0.000 A 48 LEU CA C 13 53.872 0.072 A 48 LEU CB C 13 48.500 0.095 A 48 LEU CDy C 13 26.514 0.071 A 48 LEU CDx C 13 26.175 0.023 A 48 LEU CG C 13 28.405 0.017 A 48 LEU N N 15 122.084 0.043 A 49 LYS H H 1 9.891 0.004 A 49 LYS HA H 1 4.691 0.007 A 49 LYS HBy H 1 2.480 0.005 A 49 LYS HBx H 1 1.619 0.004 A 49 LYS HDy H 1 1.395 0.004 A 49 LYS HDx H 1 1.300 0.005 A 49 LYS HEy H 1 2.782 0.004 A 49 LYS HEx H 1 2.719 0.005 A 49 LYS HGy H 1 1.406 0.004 A 49 LYS HGx H 1 1.327 0.004 A 49 LYS C C 13 173.360 0.000 A 49 LYS CA C 13 57.024 0.050 A 49 LYS CB C 13 37.879 0.035 A 49 LYS CD C 13 29.120 0.000 A 49 LYS CE C 13 42.460 0.000 A 49 LYS CG C 13 25.901 0.004 A 49 LYS N N 15 128.725 0.052 A 50 ALA H H 1 8.992 0.004 A 50 ALA HA H 1 4.323 0.013 A 50 ALA HB% H 1 1.375 0.004 A 50 ALA C C 13 178.937 0.000 A 50 ALA CA C 13 52.612 0.056 A 50 ALA CB C 13 19.411 0.103 A 50 ALA N N 15 129.872 0.032 A 51 GLY H H 1 8.790 0.006 A 51 GLY HAy H 1 4.252 0.008 A 51 GLY HAx H 1 3.802 0.007 A 51 GLY C C 13 173.059 0.000 A 51 GLY CA C 13 47.267 0.040 A 51 GLY N N 15 112.515 0.052 A 52 SER H H 1 7.106 0.002 A 52 SER HA H 1 3.731 0.011 A 52 SER HBx H 1 3.503 0.007 A 52 SER HBy H 1 3.503 0.007 A 52 SER C C 13 170.761 0.000 A 52 SER CA C 13 56.565 0.055 A 52 SER CB C 13 64.590 0.031 A 52 SER N N 15 113.290 0.060 A 53 LYS H H 1 7.527 0.003 A 53 LYS HA H 1 3.919 0.004 A 53 LYS HBy H 1 1.539 0.004 A 53 LYS HBx H 1 1.315 0.007 A 53 LYS HDy H 1 0.982 0.003 A 53 LYS HDx H 1 0.844 0.004 A 53 LYS HEy H 1 2.211 0.003 A 53 LYS HEx H 1 2.147 0.004 A 53 LYS HGy H 1 1.253 0.004 A 53 LYS HGx H 1 1.137 0.004 A 53 LYS CA C 13 55.291 0.038 A 53 LYS CB C 13 32.207 0.047 A 53 LYS CD C 13 29.210 0.001 A 53 LYS CE C 13 41.070 0.000 A 53 LYS CG C 13 25.515 0.055 A 53 LYS N N 15 116.793 0.046 A 54 PRO HA H 1 4.940 0.003 A 54 PRO HBy H 1 2.525 0.007 A 54 PRO HBx H 1 2.078 0.003 A 54 PRO HDy H 1 4.184 0.009 A 54 PRO HDx H 1 3.719 0.003 A 54 PRO HGy H 1 2.172 0.002 A 54 PRO HGx H 1 2.062 0.002 A 54 PRO C C 13 175.132 0.000 A 54 PRO CA C 13 62.171 0.034 A 54 PRO CB C 13 33.519 0.070 A 54 PRO CD C 13 51.055 0.063 A 54 PRO CG C 13 27.817 0.040 A 55 THR H H 1 8.813 0.004 A 55 THR HA H 1 4.645 0.005 A 55 THR HB H 1 4.582 0.005 A 55 THR HG2% H 1 1.189 0.003 A 55 THR C C 13 174.713 0.000 A 55 THR CA C 13 58.957 0.048 A 55 THR CB C 13 72.775 0.135 A 55 THR CG2 C 13 21.275 0.008 A 55 THR N N 15 108.457 0.048 A 56 THR H H 1 8.544 0.003 A 56 THR HA H 1 4.148 0.007 A 56 THR HB H 1 4.417 0.002 A 56 THR HG2% H 1 1.241 0.007 A 56 THR CA C 13 65.197 0.103 A 56 THR CB C 13 68.401 0.139 A 56 THR CG2 C 13 22.206 0.031 A 56 THR N N 15 106.629 0.079 A 57 SER H H 1 8.004 0.008 A 57 SER HA H 1 4.917 0.008 A 57 SER HBy H 1 3.827 0.004 A 57 SER HBx H 1 3.736 0.008 A 57 SER C C 13 173.551 0.000 A 57 SER CA C 13 58.255 0.037 A 57 SER CB C 13 64.941 0.065 A 57 SER N N 15 112.693 0.057 A 58 SER H H 1 7.671 0.008 A 58 SER HA H 1 4.491 0.005 A 58 SER HBy H 1 3.833 0.006 A 58 SER HBx H 1 3.415 0.007 A 58 SER C C 13 173.910 0.000 A 58 SER CA C 13 56.655 0.070 A 58 SER CB C 13 62.899 0.055 A 58 SER N N 15 120.905 0.069 A 59 TRP H H 1 7.545 0.003 A 59 TRP HA H 1 4.528 0.008 A 59 TRP HBy H 1 3.992 0.006 A 59 TRP HBx H 1 3.384 0.006 A 59 TRP HD1 H 1 6.973 0.008 A 59 TRP HE1 H 1 10.154 0.006 A 59 TRP HE3 H 1 7.263 0.000 A 59 TRP HZ2 H 1 7.597 0.000 A 59 TRP C C 13 173.927 0.000 A 59 TRP CA C 13 55.383 0.112 A 59 TRP CB C 13 30.762 0.043 A 59 TRP N N 15 121.149 0.069 A 59 TRP NE1 N 15 131.107 0.039 A 60 ASP H H 1 9.340 0.006 A 60 ASP HA H 1 5.100 0.007 A 60 ASP HBy H 1 3.030 0.006 A 60 ASP HBx H 1 2.708 0.006 A 60 ASP C C 13 176.469 0.000 A 60 ASP CA C 13 55.578 0.081 A 60 ASP CB C 13 42.752 0.064 A 60 ASP N N 15 118.071 0.064 A 61 CYS H H 1 8.396 0.008 A 61 CYS HA H 1 4.783 0.008 A 61 CYS HBx H 1 2.727 0.005 A 61 CYS HBy H 1 4.033 0.004 A 61 CYS C C 13 171.225 0.000 A 61 CYS CA C 13 55.685 0.053 A 61 CYS CB C 13 48.542 0.096 A 61 CYS N N 15 119.686 0.087 A 62 ARG H H 1 8.778 0.003 A 62 ARG HA H 1 4.573 0.008 A 62 ARG HBy H 1 0.324 0.008 A 62 ARG HBx H 1 -1.011 0.013 A 62 ARG HDy H 1 2.158 0.013 A 62 ARG HDx H 1 1.224 0.006 A 62 ARG HGy H 1 -0.025 0.005 A 62 ARG HGx H 1 -0.658 0.007 A 62 ARG CA C 13 53.597 0.087 A 62 ARG CB C 13 27.139 0.030 A 62 ARG CD C 13 43.440 0.064 A 62 ARG N N 15 129.511 0.058 A 63 PRO HA H 1 3.977 0.005 A 63 PRO HBy H 1 2.380 0.006 A 63 PRO HBx H 1 1.414 0.007 A 63 PRO HDy H 1 3.662 0.011 A 63 PRO HDx H 1 3.463 0.002 A 63 PRO HGy H 1 1.781 0.003 A 63 PRO HGx H 1 1.717 0.006 A 63 PRO C C 13 177.304 0.000 A 63 PRO CA C 13 65.500 0.032 A 63 PRO CB C 13 32.878 0.036 A 63 PRO CD C 13 50.482 0.037 A 63 PRO CG C 13 29.340 0.000 A 64 TYR H H 1 10.090 0.014 A 64 TYR HA H 1 3.304 0.010 A 64 TYR HBy H 1 3.380 0.004 A 64 TYR HBx H 1 2.011 0.007 A 64 TYR HDx H 1 6.860 0.013 A 64 TYR HDy H 1 6.860 0.013 A 64 TYR C C 13 173.572 0.000 A 64 TYR CA C 13 57.522 0.107 A 64 TYR CB C 13 37.864 0.027 A 64 TYR N N 15 122.809 0.043 A 65 ARG H H 1 6.430 0.007 A 65 ARG HA H 1 4.091 0.005 A 65 ARG HBy H 1 1.619 0.004 A 65 ARG HBx H 1 1.361 0.009 A 65 ARG HDy H 1 3.147 0.002 A 65 ARG HDx H 1 3.093 0.003 A 65 ARG HGy H 1 1.358 0.002 A 65 ARG HGx H 1 1.253 0.003 A 65 ARG CA C 13 52.956 0.084 A 65 ARG CB C 13 32.330 0.065 A 65 ARG CD C 13 42.850 0.000 A 65 ARG CG C 13 27.035 0.005 A 65 ARG N N 15 114.195 0.039 A 66 TYR HA H 1 4.362 0.006 A 66 TYR HBx H 1 2.816 0.003 A 66 TYR HBy H 1 2.816 0.003 A 66 TYR HDx H 1 7.173 0.004 A 66 TYR HDy H 1 7.173 0.004 A 66 TYR HEx H 1 6.923 0.002 A 66 TYR HEy H 1 6.923 0.002 A 66 TYR C C 13 177.018 0.000 A 66 TYR CA C 13 59.865 0.019 A 66 TYR CB C 13 37.215 0.029 A 67 GLY H H 1 8.149 0.004 A 67 GLY HAy H 1 4.115 0.006 A 67 GLY HAx H 1 3.701 0.009 A 67 GLY C C 13 174.803 0.000 A 67 GLY CA C 13 44.202 0.055 A 67 GLY N N 15 113.697 0.060 A 68 ASN H H 1 8.375 0.008 A 68 ASN HA H 1 4.727 0.005 A 68 ASN HBy H 1 2.819 0.005 A 68 ASN HBx H 1 2.589 0.010 A 68 ASN HD2y H 1 7.482 0.005 A 68 ASN HD2x H 1 5.659 0.002 A 68 ASN C C 13 172.993 0.000 A 68 ASN CA C 13 53.322 0.039 A 68 ASN CB C 13 40.326 0.051 A 68 ASN N N 15 118.895 0.051 A 68 ASN ND2 N 15 108.969 0.087 A 69 ASN H H 1 7.918 0.009 A 69 ASN HA H 1 5.256 0.006 A 69 ASN HBy H 1 2.725 0.004 A 69 ASN HBx H 1 2.549 0.006 A 69 ASN HD2y H 1 7.462 0.002 A 69 ASN HD2x H 1 6.871 0.001 A 69 ASN C C 13 174.365 0.000 A 69 ASN CA C 13 52.078 0.039 A 69 ASN CB C 13 37.520 0.089 A 69 ASN N N 15 116.379 0.031 A 69 ASN ND2 N 15 113.895 0.024 A 70 GLU H H 1 7.975 0.007 A 70 GLU HA H 1 4.565 0.008 A 70 GLU HBy H 1 1.731 0.005 A 70 GLU HBx H 1 1.592 0.003 A 70 GLU HGy H 1 1.940 0.002 A 70 GLU HGx H 1 1.834 0.005 A 70 GLU C C 13 174.425 0.000 A 70 GLU CA C 13 54.726 0.084 A 70 GLU CB C 13 35.172 0.073 A 70 GLU CG C 13 36.533 0.037 A 70 GLU N N 15 122.987 0.041 A 71 SER H H 1 8.399 0.008 A 71 SER HA H 1 5.101 0.004 A 71 SER HBy H 1 3.507 0.003 A 71 SER HBx H 1 3.452 0.004 A 71 SER C C 13 172.212 0.000 A 71 SER CA C 13 57.203 0.085 A 71 SER CB C 13 65.949 0.025 A 71 SER N N 15 113.556 0.055 A 72 CYS H H 1 9.023 0.006 A 72 CYS HA H 1 4.812 0.004 A 72 CYS HBx H 1 2.573 0.007 A 72 CYS HBy H 1 2.861 0.007 A 72 CYS C C 13 172.383 0.000 A 72 CYS CA C 13 54.896 0.104 A 72 CYS CB C 13 48.547 0.108 A 72 CYS N N 15 119.683 0.044 A 73 SER H H 1 8.692 0.009 A 73 SER HA H 1 5.488 0.009 A 73 SER HBx H 1 3.584 0.005 A 73 SER HBy H 1 3.584 0.005 A 73 SER C C 13 174.748 0.000 A 73 SER CA C 13 56.549 0.088 A 73 SER CB C 13 64.254 0.046 A 73 SER N N 15 117.850 0.061 A 74 VAL H H 1 9.267 0.002 A 74 VAL HA H 1 4.522 0.008 A 74 VAL HB H 1 1.927 0.006 A 74 VAL HGx% H 1 0.790 0.004 A 74 VAL HGy% H 1 0.695 0.006 A 74 VAL C C 13 174.024 0.000 A 74 VAL CA C 13 59.581 0.055 A 74 VAL CB C 13 35.836 0.032 A 74 VAL CGy C 13 21.108 0.010 A 74 VAL CGx C 13 20.561 0.070 A 74 VAL N N 15 123.693 0.027 A 75 SER H H 1 8.662 0.003 A 75 SER HA H 1 4.528 0.013 A 75 SER HBy H 1 3.880 0.007 A 75 SER HBx H 1 3.764 0.002 A 75 SER C C 13 172.820 0.000 A 75 SER CA C 13 57.825 0.030 A 75 SER CB C 13 61.711 0.034 A 75 SER N N 15 122.624 0.084 A 76 ALA H H 1 8.641 0.006 A 76 ALA HA H 1 4.684 0.007 A 76 ALA HB% H 1 0.984 0.006 A 76 ALA C C 13 175.473 0.000 A 76 ALA CA C 13 51.014 0.060 A 76 ALA CB C 13 22.549 0.108 A 76 ALA N N 15 132.361 0.054 A 77 ALA H H 1 8.396 0.013 A 77 ALA HA H 1 4.934 0.005 A 77 ALA HB% H 1 1.275 0.003 A 77 ALA CA C 13 49.090 0.035 A 77 ALA CB C 13 21.306 0.017 A 77 ALA N N 15 123.882 0.093 A 78 PRO HA H 1 4.662 0.006 A 78 PRO HBy H 1 2.250 0.008 A 78 PRO HBx H 1 1.818 0.008 A 78 PRO HDy H 1 3.518 0.007 A 78 PRO HDx H 1 3.202 0.008 A 78 PRO HGy H 1 1.960 0.005 A 78 PRO HGx H 1 1.448 0.005 A 78 PRO C C 13 177.674 0.000 A 78 PRO CA C 13 63.026 0.080 A 78 PRO CB C 13 32.223 0.066 A 78 PRO CD C 13 51.239 0.008 A 78 PRO CG C 13 27.409 0.034 A 79 GLY H H 1 9.030 0.008 A 79 GLY HAy H 1 4.320 0.009 A 79 GLY HAx H 1 3.620 0.007 A 79 GLY C C 13 174.058 0.000 A 79 GLY CA C 13 45.383 0.031 A 79 GLY N N 15 112.547 0.061 A 80 THR H H 1 7.099 0.007 A 80 THR HA H 1 4.271 0.008 A 80 THR HB H 1 3.813 0.005 A 80 THR HG2% H 1 0.349 0.003 A 80 THR C C 13 172.547 0.000 A 80 THR CA C 13 61.934 0.028 A 80 THR CB C 13 71.420 0.074 A 80 THR CG2 C 13 20.603 0.022 A 80 THR N N 15 116.815 0.047 A 81 THR H H 1 8.817 0.005 A 81 THR HA H 1 4.133 0.004 A 81 THR HB H 1 3.836 0.005 A 81 THR HG2% H 1 0.633 0.005 A 81 THR C C 13 171.972 0.000 A 81 THR CA C 13 63.012 0.086 A 81 THR CB C 13 68.560 0.086 A 81 THR CG2 C 13 21.537 0.045 A 81 THR N N 15 123.986 0.031 A 82 TYR H H 1 8.508 0.003 A 82 TYR HA H 1 4.139 0.006 A 82 TYR HBy H 1 1.809 0.008 A 82 TYR HBx H 1 0.748 0.008 A 82 TYR HDx H 1 6.756 0.004 A 82 TYR HDy H 1 6.756 0.004 A 82 TYR HEx H 1 6.520 0.003 A 82 TYR HEy H 1 6.520 0.003 A 82 TYR C C 13 173.605 0.000 A 82 TYR CA C 13 58.683 0.052 A 82 TYR CB C 13 39.375 0.098 A 82 TYR N N 15 127.953 0.036 A 83 HIS H H 1 8.817 0.007 A 83 HIS HA H 1 5.015 0.007 A 83 HIS HBy H 1 3.572 0.009 A 83 HIS HBx H 1 3.008 0.011 A 83 HIS C C 13 174.201 0.000 A 83 HIS CA C 13 56.278 0.051 A 83 HIS CB C 13 36.290 0.051 A 83 HIS N N 15 120.519 0.088 A 84 VAL H H 1 9.288 0.007 A 84 VAL HA H 1 5.130 0.007 A 84 VAL HB H 1 2.028 0.009 A 84 VAL HGx% H 1 1.093 0.004 A 84 VAL HGy% H 1 0.903 0.005 A 84 VAL C C 13 174.256 0.000 A 84 VAL CA C 13 60.180 0.057 A 84 VAL CB C 13 36.067 0.072 A 84 VAL CGy C 13 22.372 0.035 A 84 VAL CGx C 13 21.646 0.049 A 84 VAL N N 15 123.721 0.037 A 85 MET H H 1 9.421 0.003 A 85 MET HA H 1 5.496 0.006 A 85 MET HBx H 1 1.764 0.008 A 85 MET HBy H 1 1.764 0.008 A 85 MET HE% H 1 2.043 0.006 A 85 MET HGy H 1 1.582 0.006 A 85 MET HGx H 1 1.445 0.007 A 85 MET C C 13 174.461 0.000 A 85 MET CA C 13 53.292 0.068 A 85 MET CB C 13 38.622 0.023 A 85 MET CE C 13 16.949 0.001 A 85 MET CG C 13 30.860 0.033 A 85 MET N N 15 127.210 0.037 A 86 ILE H H 1 8.537 0.005 A 86 ILE HA H 1 4.800 0.006 A 86 ILE HB H 1 1.731 0.003 A 86 ILE HD1% H 1 0.611 0.006 A 86 ILE HG1y H 1 1.250 0.003 A 86 ILE HG1x H 1 0.897 0.006 A 86 ILE HG2% H 1 0.337 0.005 A 86 ILE C C 13 175.623 0.000 A 86 ILE CA C 13 59.556 0.094 A 86 ILE CB C 13 37.902 0.023 A 86 ILE CD1 C 13 13.869 0.014 A 86 ILE CG1 C 13 27.315 0.037 A 86 ILE CG2 C 13 19.136 0.016 A 86 ILE N N 15 123.924 0.049 A 87 LYS H H 1 9.691 0.009 A 87 LYS HA H 1 5.605 0.009 A 87 LYS HBy H 1 2.361 0.005 A 87 LYS HBx H 1 1.477 0.005 A 87 LYS HDy H 1 1.776 0.006 A 87 LYS HDx H 1 1.516 0.007 A 87 LYS HEx H 1 2.875 0.004 A 87 LYS HEy H 1 2.875 0.004 A 87 LYS HGy H 1 1.466 0.006 A 87 LYS HGx H 1 1.198 0.003 A 87 LYS C C 13 177.237 0.000 A 87 LYS CA C 13 52.354 0.050 A 87 LYS CB C 13 38.095 0.059 A 87 LYS CD C 13 29.676 0.039 A 87 LYS CE C 13 42.760 0.015 A 87 LYS CG C 13 25.058 0.011 A 87 LYS N N 15 132.656 0.050 A 88 GLY H H 1 9.233 0.008 A 88 GLY HAy H 1 4.698 0.005 A 88 GLY HAx H 1 3.632 0.007 A 88 GLY C C 13 174.578 0.000 A 88 GLY CA C 13 47.317 0.014 A 88 GLY N N 15 112.589 0.062 A 89 TYR H H 1 8.480 0.019 A 89 TYR HA H 1 3.997 0.007 A 89 TYR HBy H 1 2.799 0.005 A 89 TYR HBx H 1 2.754 0.006 A 89 TYR HDx H 1 6.873 0.000 A 89 TYR HDy H 1 6.873 0.000 A 89 TYR HEx H 1 6.688 0.004 A 89 TYR HEy H 1 6.688 0.004 A 89 TYR C C 13 177.975 0.000 A 89 TYR CA C 13 62.853 0.057 A 89 TYR CB C 13 36.946 0.021 A 89 TYR N N 15 136.992 0.056 A 90 SER H H 1 8.594 0.003 A 90 SER HA H 1 4.221 0.006 A 90 SER HBy H 1 4.027 0.005 A 90 SER HBx H 1 3.877 0.008 A 90 SER C C 13 174.201 0.000 A 90 SER CA C 13 55.899 0.039 A 90 SER CB C 13 65.969 0.027 A 90 SER N N 15 113.347 0.060 A 91 ASN H H 1 8.203 0.014 A 91 ASN HA H 1 4.757 0.004 A 91 ASN HBy H 1 2.920 0.003 A 91 ASN HBx H 1 2.761 0.004 A 91 ASN HD2y H 1 7.441 0.003 A 91 ASN HD2x H 1 6.845 0.003 A 91 ASN C C 13 175.619 0.000 A 91 ASN CA C 13 54.434 0.050 A 91 ASN CB C 13 38.275 0.063 A 91 ASN N N 15 115.666 0.058 A 91 ASN ND2 N 15 111.691 0.018 A 92 TYR H H 1 8.711 0.004 A 92 TYR HA H 1 5.420 0.008 A 92 TYR HBy H 1 2.947 0.007 A 92 TYR HBx H 1 2.780 0.005 A 92 TYR HEx H 1 6.686 0.000 A 92 TYR HEy H 1 6.686 0.000 A 92 TYR C C 13 174.869 0.000 A 92 TYR CA C 13 57.171 0.138 A 92 TYR CB C 13 41.523 0.054 A 92 TYR N N 15 116.961 0.124 A 93 SER H H 1 8.433 0.003 A 93 SER HA H 1 4.975 0.007 A 93 SER HBy H 1 3.711 0.004 A 93 SER HBx H 1 3.666 0.004 A 93 SER C C 13 173.757 0.000 A 93 SER CA C 13 57.554 0.048 A 93 SER CB C 13 65.131 0.036 A 93 SER N N 15 114.378 0.040 A 94 GLY H H 1 7.982 0.002 A 94 GLY HAy H 1 4.044 0.006 A 94 GLY HAx H 1 3.887 0.004 A 94 GLY C C 13 174.680 0.000 A 94 GLY CA C 13 47.104 0.034 A 94 GLY N N 15 109.923 0.045 A 95 VAL H H 1 8.335 0.004 A 95 VAL HA H 1 3.898 0.005 A 95 VAL HB H 1 1.899 0.004 A 95 VAL HGx% H 1 0.875 0.004 A 95 VAL HGy% H 1 0.654 0.006 A 95 VAL C C 13 175.199 0.000 A 95 VAL CA C 13 63.310 0.058 A 95 VAL CB C 13 33.411 0.091 A 95 VAL CGy C 13 24.996 0.029 A 95 VAL CGx C 13 22.080 0.047 A 95 VAL N N 15 123.683 0.035 A 96 THR H H 1 8.721 0.008 A 96 THR HA H 1 5.251 0.006 A 96 THR HB H 1 3.798 0.006 A 96 THR HG2% H 1 0.915 0.004 A 96 THR C C 13 173.179 0.000 A 96 THR CA C 13 61.752 0.093 A 96 THR CB C 13 70.357 0.068 A 96 THR CG2 C 13 21.851 0.027 A 96 THR N N 15 121.688 0.038 A 97 LEU H H 1 9.098 0.003 A 97 LEU HA H 1 5.294 0.007 A 97 LEU HBy H 1 1.510 0.006 A 97 LEU HBx H 1 0.914 0.004 A 97 LEU HDx% H 1 -0.101 0.004 A 97 LEU HDy% H 1 0.483 0.003 A 97 LEU HG H 1 1.027 0.004 A 97 LEU C C 13 173.887 0.000 A 97 LEU CA C 13 53.097 0.077 A 97 LEU CB C 13 46.071 0.117 A 97 LEU CDy C 13 26.826 0.041 A 97 LEU CDx C 13 23.044 0.015 A 97 LEU CG C 13 27.330 0.043 A 97 LEU N N 15 132.260 0.075 A 98 LYS H H 1 8.956 0.004 A 98 LYS HA H 1 4.421 0.009 A 98 LYS HBy H 1 1.532 0.008 A 98 LYS HBx H 1 1.341 0.005 A 98 LYS HDy H 1 1.431 0.004 A 98 LYS HDx H 1 1.367 0.005 A 98 LYS HEy H 1 2.639 0.004 A 98 LYS HEx H 1 2.609 0.003 A 98 LYS HGy H 1 1.139 0.005 A 98 LYS HGx H 1 1.082 0.004 A 98 LYS C C 13 172.082 0.000 A 98 LYS CA C 13 55.849 0.039 A 98 LYS CB C 13 37.549 0.058 A 98 LYS CD C 13 29.651 0.001 A 98 LYS CE C 13 41.681 0.016 A 98 LYS CG C 13 25.229 0.005 A 98 LYS N N 15 124.548 0.047 A 99 LEU H H 1 8.796 0.003 A 99 LEU HA H 1 4.821 0.008 A 99 LEU HBy H 1 1.431 0.005 A 99 LEU HBx H 1 0.700 0.005 A 99 LEU HDx% H 1 0.353 0.005 A 99 LEU HDy% H 1 -0.259 0.004 A 99 LEU HG H 1 1.143 0.008 A 99 LEU C C 13 174.817 0.000 A 99 LEU CA C 13 52.980 0.039 A 99 LEU CB C 13 45.239 0.023 A 99 LEU CDy C 13 26.997 0.014 A 99 LEU CDx C 13 22.451 0.024 A 99 LEU CG C 13 27.728 0.027 A 99 LEU N N 15 126.439 0.064 A 100 GLN H H 1 8.749 0.006 A 100 GLN HA H 1 5.066 0.005 A 100 GLN HBy H 1 1.896 0.004 A 100 GLN HBx H 1 1.767 0.006 A 100 GLN HGy H 1 2.249 0.003 A 100 GLN HGx H 1 2.140 0.002 A 100 GLN C C 13 174.330 0.000 A 100 GLN CA C 13 55.117 0.046 A 100 GLN CB C 13 33.511 0.040 A 100 GLN CG C 13 34.592 0.006 A 100 GLN N N 15 124.903 0.036 A 101 TYR H H 1 8.778 0.004 A 101 TYR HA H 1 4.637 0.007 A 101 TYR HBy H 1 2.874 0.003 A 101 TYR HBx H 1 2.618 0.005 A 101 TYR HEx H 1 6.567 0.006 A 101 TYR HEy H 1 6.567 0.006 A 101 TYR CA C 13 59.018 0.069 A 101 TYR CB C 13 40.713 0.069 A 101 TYR N N 15 129.402 0.069 stop_ save_ save_DYANA/DIANA_distance_constraints_3 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode DYANA/DIANA_distance_constraints_3 _nef_distance_restraint_list.restraint_origin hbond _nef_distance_restraint_list.potential_type upper-bound-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 13 LEU H A 94 GLY O 1.0 . 2.0 2 2 A 94 GLY O A 13 LEU N 1.0 . 3.0 3 3 A 15 GLY H A 92 TYR O 1.0 . 2.0 4 4 A 92 TYR O A 15 GLY N 1.0 . 3.0 5 5 A 19 SER H A 88 GLY O 1.0 . 2.0 6 6 A 88 GLY O A 19 SER N 1.0 . 3.0 7 7 A 21 VAL H A 86 ILE O 1.0 . 2.0 8 8 A 86 ILE O A 21 VAL N 1.0 . 3.0 9 9 A 23 TYR H A 84 VAL O 1.0 . 2.0 10 10 A 84 VAL O A 23 TYR N 1.0 . 3.0 11 11 A 25 PHE H A 82 TYR O 1.0 . 2.0 12 12 A 82 TYR O A 25 PHE N 1.0 . 3.0 13 13 A 27 VAL H A 80 THR O 1.0 . 2.0 14 14 A 80 THR O A 27 VAL N 1.0 . 3.0 15 15 A 31 ALA H A 76 ALA O 1.0 . 2.0 16 16 A 76 ALA O A 31 ALA N 1.0 . 3.0 17 17 A 33 ALA H A 74 VAL O 1.0 . 2.0 18 18 A 74 VAL O A 33 ALA N 1.0 . 3.0 19 19 A 35 VAL H A 72 CYS O 1.0 . 2.0 20 20 A 72 CYS O A 35 VAL N 1.0 . 3.0 21 21 A 37 ILE H A 70 GLU O 1.0 . 2.0 22 22 A 70 GLU O A 37 ILE N 1.0 . 3.0 23 23 A 48 LEU H A 61 CYS O 1.0 . 2.0 24 24 A 61 CYS O A 48 LEU N 1.0 . 3.0 25 25 A 50 ALA H A 59 TRP O 1.0 . 2.0 26 26 A 59 TRP O A 50 ALA N 1.0 . 3.0 27 27 A 51 GLY O A 81 THR H 1.0 . 2.0 28 28 A 51 GLY O A 81 THR N 1.0 . 3.0 29 29 A 49 LYS O A 83 HIS H 1.0 . 2.0 30 30 A 49 LYS O A 83 HIS N 1.0 . 3.0 31 31 A 47 TYR O A 85 MET H 1.0 . 2.0 32 32 A 47 TYR O A 85 MET N 1.0 . 3.0 33 33 A 45 ASP O A 87 LYS H 1.0 . 2.0 34 34 A 45 ASP O A 87 LYS N 1.0 . 3.0 stop_ save_ save_DYANA/DIANA_dihedral_2 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode DYANA/DIANA_dihedral_2 _nef_dihedral_restraint_list.potential_type square-well-parabolic _nef_dihedral_restraint_list.restraint_origin . loop_ _nef_dihedral_restraint.index _nef_dihedral_restraint.restraint_id _nef_dihedral_restraint.chain_code_1 _nef_dihedral_restraint.sequence_code_1 _nef_dihedral_restraint.residue_name_1 _nef_dihedral_restraint.atom_name_1 _nef_dihedral_restraint.chain_code_2 _nef_dihedral_restraint.sequence_code_2 _nef_dihedral_restraint.residue_name_2 _nef_dihedral_restraint.atom_name_2 _nef_dihedral_restraint.chain_code_3 _nef_dihedral_restraint.sequence_code_3 _nef_dihedral_restraint.residue_name_3 _nef_dihedral_restraint.atom_name_3 _nef_dihedral_restraint.chain_code_4 _nef_dihedral_restraint.sequence_code_4 _nef_dihedral_restraint.residue_name_4 _nef_dihedral_restraint.atom_name_4 _nef_dihedral_restraint.weight _nef_dihedral_restraint.lower_limit _nef_dihedral_restraint.upper_limit _nef_dihedral_restraint.name 1 1 A 2 ASN C A 3 VAL N A 3 VAL CA A 3 VAL C 1.0 -125.01 -94.71 PHI 2 2 A 3 VAL N A 3 VAL CA A 3 VAL C A 4 LEU N 1.0 117.81 143.87 PSI 3 3 A 3 VAL C A 4 LEU N A 4 LEU CA A 4 LEU C 1.0 -123.02 -99.22 PHI 4 4 A 4 LEU N A 4 LEU CA A 4 LEU C A 5 LYS N 1.0 117.73 145.11 PSI 5 5 A 5 LYS C A 6 ASN N A 6 ASN CA A 6 ASN C 1.0 -108.32 -50.38 PHI 6 6 A 6 ASN N A 6 ASN CA A 6 ASN C A 7 ASN N 1.0 108.03 149.33 PSI 7 7 A 7 ASN C A 8 THR N A 8 THR CA A 8 THR C 1.0 -137.26 -94.66 PHI 8 8 A 8 THR N A 8 THR CA A 8 THR C A 9 PRO N 1.0 127.09 172.63 PSI 9 9 A 9 PRO N A 9 PRO CA A 9 PRO C A 10 VAL N 1.0 130.27 152.85 PSI 10 10 A 9 PRO C A 10 VAL N A 10 VAL CA A 10 VAL C 1.0 -110.58 -77.76 PHI 11 11 A 10 VAL N A 10 VAL CA A 10 VAL C A 11 SER N 1.0 117.13 149.21 PSI 12 12 A 10 VAL C A 11 SER N A 11 SER CA A 11 SER C 1.0 -140.54 -76.20 PHI 13 13 A 11 SER N A 11 SER CA A 11 SER C A 12 ASN N 1.0 140.58 194.84 PSI 14 14 A 13 LEU C A 14 THR N A 14 THR CA A 14 THR C 1.0 -145.47 -109.93 PHI 15 15 A 14 THR N A 14 THR CA A 14 THR C A 15 GLY N 1.0 141.52 165.48 PSI 16 16 A 15 GLY C A 16 ASN N A 16 ASN CA A 16 ASN C 1.0 -120.38 -78.78 PHI 17 17 A 16 ASN N A 16 ASN CA A 16 ASN C A 17 LYS N 1.0 113.57 158.51 PSI 18 18 A 20 GLU C A 21 VAL N A 21 VAL CA A 21 VAL C 1.0 -140.48 -117.12 PHI 19 19 A 21 VAL N A 21 VAL CA A 21 VAL C A 22 PHE N 1.0 136.19 160.37 PSI 20 20 A 21 VAL C A 22 PHE N A 22 PHE CA A 22 PHE C 1.0 -136.35 -111.37 PHI 21 21 A 22 PHE N A 22 PHE CA A 22 PHE C A 23 TYR N 1.0 125.37 155.59 PSI 22 22 A 22 PHE C A 23 TYR N A 23 TYR CA A 23 TYR C 1.0 -149.01 -121.49 PHI 23 23 A 23 TYR N A 23 TYR CA A 23 TYR C A 24 THR N 1.0 137.37 162.29 PSI 24 24 A 23 TYR C A 24 THR N A 24 THR CA A 24 THR C 1.0 -146.99 -100.93 PHI 25 25 A 24 THR N A 24 THR CA A 24 THR C A 25 PHE N 1.0 139.11 170.33 PSI 26 26 A 24 THR C A 25 PHE N A 25 PHE CA A 25 PHE C 1.0 -157.45 -120.43 PHI 27 27 A 25 PHE N A 25 PHE CA A 25 PHE C A 26 THR N 1.0 142.33 162.33 PSI 28 28 A 25 PHE C A 26 THR N A 26 THR CA A 26 THR C 1.0 -148.74 -127.32 PHI 29 29 A 26 THR N A 26 THR CA A 26 THR C A 27 VAL N 1.0 149.89 169.89 PSI 30 30 A 26 THR C A 27 VAL N A 27 VAL CA A 27 VAL C 1.0 -149.12 -109.32 PHI 31 31 A 27 VAL N A 27 VAL CA A 27 VAL C A 28 ASP N 1.0 138.10 169.74 PSI 32 32 A 29 ARG C A 30 ASN N A 30 ASN CA A 30 ASN C 1.0 -79.92 -51.50 PHI 33 33 A 30 ASN N A 30 ASN CA A 30 ASN C A 31 ALA N 1.0 118.91 153.75 PSI 34 34 A 30 ASN C A 31 ALA N A 31 ALA CA A 31 ALA C 1.0 -140.69 -90.69 PHI 35 35 A 31 ALA N A 31 ALA CA A 31 ALA C A 32 THR N 1.0 120.95 144.85 PSI 36 36 A 31 ALA C A 32 THR N A 32 THR CA A 32 THR C 1.0 -116.83 -94.83 PHI 37 37 A 32 THR N A 32 THR CA A 32 THR C A 33 ALA N 1.0 112.85 132.85 PSI 38 38 A 32 THR C A 33 ALA N A 33 ALA CA A 33 ALA C 1.0 -129.20 -90.90 PHI 39 39 A 33 ALA N A 33 ALA CA A 33 ALA C A 34 VAL N 1.0 121.21 145.51 PSI 40 40 A 33 ALA C A 34 VAL N A 34 VAL CA A 34 VAL C 1.0 -128.01 -108.01 PHI 41 41 A 34 VAL N A 34 VAL CA A 34 VAL C A 35 VAL N 1.0 114.19 134.19 PSI 42 42 A 34 VAL C A 35 VAL N A 35 VAL CA A 35 VAL C 1.0 -125.88 -98.60 PHI 43 43 A 35 VAL N A 35 VAL CA A 35 VAL C A 36 SER N 1.0 118.15 138.15 PSI 44 44 A 35 VAL C A 36 SER N A 36 SER CA A 36 SER C 1.0 -144.36 -100.10 PHI 45 45 A 36 SER N A 36 SER CA A 36 SER C A 37 ILE N 1.0 144.69 165.05 PSI 46 46 A 36 SER C A 37 ILE N A 37 ILE CA A 37 ILE C 1.0 -152.43 -112.25 PHI 47 47 A 37 ILE N A 37 ILE CA A 37 ILE C A 38 SER N 1.0 135.78 171.60 PSI 48 48 A 40 GLY C A 41 SER N A 41 SER CA A 41 SER C 1.0 -129.72 -104.06 PHI 49 49 A 41 SER N A 41 SER CA A 41 SER C A 42 GLY N 1.0 141.22 161.22 PSI 50 50 A 43 ASP C A 44 ALA N A 44 ALA CA A 44 ALA C 1.0 -119.11 -86.03 PHI 51 51 A 44 ALA N A 44 ALA CA A 44 ALA C A 45 ASP N 1.0 109.45 130.95 PSI 52 52 A 45 ASP C A 46 LEU N A 46 LEU CA A 46 LEU C 1.0 -123.92 -92.44 PHI 53 53 A 46 LEU N A 46 LEU CA A 46 LEU C A 47 TYR N 1.0 127.63 156.91 PSI 54 54 A 46 LEU C A 47 TYR N A 47 TYR CA A 47 TYR C 1.0 -152.67 -120.59 PHI 55 55 A 47 TYR N A 47 TYR CA A 47 TYR C A 48 LEU N 1.0 133.75 158.01 PSI 56 56 A 47 TYR C A 48 LEU N A 48 LEU CA A 48 LEU C 1.0 -153.61 -127.23 PHI 57 57 A 48 LEU N A 48 LEU CA A 48 LEU C A 49 LYS N 1.0 133.40 153.78 PSI 58 58 A 54 PRO N A 54 PRO CA A 54 PRO C A 55 THR N 1.0 144.05 166.43 PSI 59 59 A 54 PRO C A 55 THR N A 55 THR CA A 55 THR C 1.0 -131.64 -87.50 PHI 60 60 A 55 THR N A 55 THR CA A 55 THR C A 56 THR N 1.0 158.19 178.19 PSI 61 61 A 56 THR C A 57 SER N A 57 SER CA A 57 SER C 1.0 -123.67 -93.65 PHI 62 62 A 57 SER N A 57 SER CA A 57 SER C A 58 SER N 1.0 -23.47 2.93 PSI 63 63 A 57 SER C A 58 SER N A 58 SER CA A 58 SER C 1.0 -100.48 -58.18 PHI 64 64 A 58 SER N A 58 SER CA A 58 SER C A 59 TRP N 1.0 130.12 160.12 PSI 65 65 A 58 SER C A 59 TRP N A 59 TRP CA A 59 TRP C 1.0 -145.26 -80.56 PHI 66 66 A 59 TRP N A 59 TRP CA A 59 TRP C A 60 ASP N 1.0 154.80 180.06 PSI 67 67 A 60 ASP C A 61 CYS N A 61 CYS CA A 61 CYS C 1.0 -153.60 -117.78 PHI 68 68 A 61 CYS N A 61 CYS CA A 61 CYS C A 62 ARG N 1.0 124.75 155.71 PSI 69 69 A 70 GLU C A 71 SER N A 71 SER CA A 71 SER C 1.0 -132.28 -103.60 PHI 70 70 A 71 SER N A 71 SER CA A 71 SER C A 72 CYS N 1.0 123.40 161.58 PSI 71 71 A 71 SER C A 72 CYS N A 72 CYS CA A 72 CYS C 1.0 -148.25 -124.77 PHI 72 72 A 72 CYS N A 72 CYS CA A 72 CYS C A 73 SER N 1.0 138.53 161.97 PSI 73 73 A 72 CYS C A 73 SER N A 73 SER CA A 73 SER C 1.0 -124.85 -83.05 PHI 74 74 A 73 SER N A 73 SER CA A 73 SER C A 74 VAL N 1.0 117.16 139.06 PSI 75 75 A 73 SER C A 74 VAL N A 74 VAL CA A 74 VAL C 1.0 -145.21 -111.25 PHI 76 76 A 74 VAL N A 74 VAL CA A 74 VAL C A 75 SER N 1.0 113.75 152.39 PSI 77 77 A 74 VAL C A 75 SER N A 75 SER CA A 75 SER C 1.0 -99.49 -71.09 PHI 78 78 A 75 SER N A 75 SER CA A 75 SER C A 76 ALA N 1.0 102.70 138.58 PSI 79 79 A 75 SER C A 76 ALA N A 76 ALA CA A 76 ALA C 1.0 -146.52 -84.06 PHI 80 80 A 76 ALA N A 76 ALA CA A 76 ALA C A 77 ALA N 1.0 131.21 151.21 PSI 81 81 A 79 GLY C A 80 THR N A 80 THR CA A 80 THR C 1.0 -125.93 -84.59 PHI 82 82 A 80 THR N A 80 THR CA A 80 THR C A 81 THR N 1.0 116.17 138.07 PSI 83 83 A 80 THR C A 81 THR N A 81 THR CA A 81 THR C 1.0 -93.27 -71.69 PHI 84 84 A 81 THR N A 81 THR CA A 81 THR C A 82 TYR N 1.0 115.03 137.23 PSI 85 85 A 82 TYR C A 83 HIS N A 83 HIS CA A 83 HIS C 1.0 -151.77 -108.29 PHI 86 86 A 83 HIS N A 83 HIS CA A 83 HIS C A 84 VAL N 1.0 140.22 160.22 PSI 87 87 A 83 HIS C A 84 VAL N A 84 VAL CA A 84 VAL C 1.0 -137.07 -111.63 PHI 88 88 A 84 VAL N A 84 VAL CA A 84 VAL C A 85 MET N 1.0 117.81 137.81 PSI 89 89 A 84 VAL C A 85 MET N A 85 MET CA A 85 MET C 1.0 -146.29 -119.69 PHI 90 90 A 85 MET N A 85 MET CA A 85 MET C A 86 ILE N 1.0 124.31 157.75 PSI 91 91 A 85 MET C A 86 ILE N A 86 ILE CA A 86 ILE C 1.0 -118.51 -83.53 PHI 92 92 A 86 ILE N A 86 ILE CA A 86 ILE C A 87 LYS N 1.0 113.43 133.43 PSI 93 93 A 92 TYR C A 93 SER N A 93 SER CA A 93 SER C 1.0 -121.30 -63.66 PHI 94 94 A 93 SER N A 93 SER CA A 93 SER C A 94 GLY N 1.0 145.04 170.96 PSI 95 95 A 94 GLY C A 95 VAL N A 95 VAL CA A 95 VAL C 1.0 -111.27 -73.19 PHI 96 96 A 95 VAL N A 95 VAL CA A 95 VAL C A 96 THR N 1.0 125.87 145.87 PSI 97 97 A 95 VAL C A 96 THR N A 96 THR CA A 96 THR C 1.0 -128.66 -101.26 PHI 98 98 A 96 THR N A 96 THR CA A 96 THR C A 97 LEU N 1.0 115.28 135.28 PSI 99 99 A 96 THR C A 97 LEU N A 97 LEU CA A 97 LEU C 1.0 -121.56 -101.56 PHI 100 100 A 97 LEU N A 97 LEU CA A 97 LEU C A 98 LYS N 1.0 121.88 156.70 PSI 101 101 A 98 LYS C A 99 LEU N A 99 LEU CA A 99 LEU C 1.0 -132.62 -94.60 PHI 102 102 A 99 LEU N A 99 LEU CA A 99 LEU C A 100 GLN N 1.0 117.08 139.98 PSI 103 103 A 99 LEU C A 100 GLN N A 100 GLN CA A 100 GLN C 1.0 -120.56 -98.00 PHI 104 104 A 100 GLN N A 100 GLN CA A 100 GLN C A 101 TYR N 1.0 115.07 135.07 PSI stop_ save_