data_18332 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 18332 _Entry.PDB_ID 2LQV save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 18332 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.849 0.728 18332 2 1 1 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.434 0.479 18332 3 1 1 . 1 1 3 3 ASN N N 24 119.074 119.074 121.171 -2.097 18332 4 1 1 . 1 1 3 3 ASN C C 24 175.201 175.201 174.911 0.290 18332 5 1 1 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.865 -0.256 18332 6 1 1 . 1 1 3 3 ASN CB C 24 38.885 38.885 39.128 -0.243 18332 7 1 1 . 1 1 3 3 ASN H H 24 8.546 8.546 8.647 -0.101 18332 8 1 1 . 1 1 4 4 GLU N N 25 120.681 120.681 125.429 -4.748 18332 9 1 1 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.490 0.022 18332 10 1 1 . 1 1 4 4 GLU C C 25 176.957 176.957 175.273 1.684 18332 11 1 1 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.671 0.436 18332 12 1 1 . 1 1 4 4 GLU CB C 25 30.502 30.502 30.555 -0.053 18332 13 1 1 . 1 1 4 4 GLU H H 25 8.431 8.431 8.529 -0.098 18332 14 1 1 . 1 1 5 5 THR N N 26 113.493 113.493 117.372 -3.879 18332 15 1 1 . 1 1 5 5 THR HA H 26 4.332 4.332 4.562 -0.230 18332 16 1 1 . 1 1 5 5 THR C C 26 174.268 174.268 174.117 0.151 18332 17 1 1 . 1 1 5 5 THR CA C 26 61.970 61.970 61.888 0.083 18332 18 1 1 . 1 1 5 5 THR CB C 26 70.089 70.089 69.315 0.774 18332 19 1 1 . 1 1 5 5 THR H H 26 8.198 8.198 7.926 0.272 18332 20 1 1 . 1 1 6 6 SER N N 27 117.653 117.653 121.195 -3.542 18332 21 1 1 . 1 1 6 6 SER HA H 27 5.077 5.077 4.670 0.407 18332 22 1 1 . 1 1 6 6 SER C C 27 174.087 174.087 175.109 -1.022 18332 23 1 1 . 1 1 6 6 SER CA C 27 57.821 57.821 57.933 -0.112 18332 24 1 1 . 1 1 6 6 SER CB C 27 64.827 64.827 64.015 0.812 18332 25 1 1 . 1 1 6 6 SER H H 27 8.180 8.180 8.445 -0.265 18332 26 1 1 . 1 1 8 8 SER HA H 29 5.455 5.455 4.646 0.809 18332 27 1 1 . 1 1 8 8 SER C C 29 174.725 174.725 173.688 1.037 18332 28 1 1 . 1 1 8 8 SER CA C 29 57.885 57.885 57.706 0.178 18332 29 1 1 . 1 1 8 8 SER CB C 29 63.990 63.990 63.626 0.364 18332 30 1 1 . 1 1 9 9 VAL N N 30 118.961 118.961 124.146 -5.185 18332 31 1 1 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.329 0.673 18332 32 1 1 . 1 1 9 9 VAL C C 30 175.300 175.300 175.174 0.126 18332 33 1 1 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.527 -2.699 18332 34 1 1 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.965 1.093 18332 35 1 1 . 1 1 9 9 VAL H H 30 9.435 9.435 8.490 0.945 18332 36 1 1 . 1 1 10 10 THR N N 31 116.623 116.623 122.283 -5.660 18332 37 1 1 . 1 1 10 10 THR HA H 31 4.726 4.726 4.574 0.152 18332 38 1 1 . 1 1 10 10 THR C C 31 173.102 173.102 173.508 -0.406 18332 39 1 1 . 1 1 10 10 THR CA C 31 63.291 63.291 61.013 2.279 18332 40 1 1 . 1 1 10 10 THR CB C 31 69.490 69.490 69.188 0.302 18332 41 1 1 . 1 1 10 10 THR H H 31 8.284 8.284 8.235 0.049 18332 42 1 1 . 1 1 11 11 PHE N N 32 129.214 129.214 124.805 4.409 18332 43 1 1 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.956 -0.789 18332 44 1 1 . 1 1 11 11 PHE C C 32 172.082 172.082 172.917 -0.835 18332 45 1 1 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.526 0.877 18332 46 1 1 . 1 1 11 11 PHE CB C 32 39.318 39.318 38.843 0.475 18332 47 1 1 . 1 1 11 11 PHE H H 32 8.029 8.029 8.008 0.022 18332 48 1 1 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.612 -0.482 18332 49 1 1 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.749 0.135 18332 50 1 1 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.091 -0.656 18332 51 1 1 . 1 1 13 13 LYS N N 34 120.291 120.291 122.230 -1.939 18332 52 1 1 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.335 -0.163 18332 53 1 1 . 1 1 13 13 LYS CA C 34 58.877 58.877 58.436 0.441 18332 54 1 1 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.781 -1.929 18332 55 1 1 . 1 1 13 13 LYS H H 34 7.980 7.980 8.381 -0.401 18332 56 1 1 . 1 1 14 14 CYS N N 35 116.206 116.206 115.808 0.398 18332 57 1 1 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.880 0.201 18332 58 1 1 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.880 -2.835 18332 59 1 1 . 1 1 14 14 CYS CB C 35 40.904 40.904 27.786 13.118 18332 60 1 1 . 1 1 14 14 CYS H H 35 8.056 8.056 8.238 -0.182 18332 61 1 1 . 1 1 15 15 GLU N N 36 122.110 122.110 122.155 -0.045 18332 62 1 1 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.147 -0.130 18332 63 1 1 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.633 0.744 18332 64 1 1 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.847 0.005 18332 65 1 1 . 1 1 15 15 GLU H H 36 8.949 8.949 8.822 0.127 18332 66 1 1 . 1 1 16 16 ASP N N 37 115.460 115.460 118.741 -3.281 18332 67 1 1 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.660 -0.074 18332 68 1 1 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.268 0.679 18332 69 1 1 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.198 -1.147 18332 70 1 1 . 1 1 16 16 ASP H H 37 8.947 8.947 8.237 0.710 18332 71 1 1 . 1 1 17 17 LEU N N 38 119.514 119.514 121.485 -1.971 18332 72 1 1 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.289 0.261 18332 73 1 1 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.243 -0.443 18332 74 1 1 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.773 0.518 18332 75 1 1 . 1 1 17 17 LEU H H 38 7.468 7.468 7.520 -0.052 18332 76 1 1 . 1 1 18 18 ASP N N 39 118.819 118.819 120.467 -1.648 18332 77 1 1 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.813 0.018 18332 78 1 1 . 1 1 18 18 ASP CA C 39 51.261 51.261 52.884 -1.623 18332 79 1 1 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.658 -1.795 18332 80 1 1 . 1 1 18 18 ASP H H 39 7.645 7.645 8.153 -0.508 18332 81 1 1 . 1 1 19 19 ALA N N 40 120.945 120.945 121.916 -0.971 18332 82 1 1 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.223 -0.021 18332 83 1 1 . 1 1 19 19 ALA CA C 40 55.690 55.690 54.968 0.722 18332 84 1 1 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.598 -0.281 18332 85 1 1 . 1 1 19 19 ALA H H 40 8.457 8.457 8.561 -0.104 18332 86 1 1 . 1 1 20 20 ALA N N 41 117.582 117.582 120.465 -2.883 18332 87 1 1 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.033 -0.112 18332 88 1 1 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.803 0.239 18332 89 1 1 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.135 -0.362 18332 90 1 1 . 1 1 20 20 ALA H H 41 7.944 7.944 8.222 -0.278 18332 91 1 1 . 1 1 21 21 GLY N N 42 109.614 109.614 107.199 2.415 18332 92 1 1 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.563 0.506 18332 93 1 1 . 1 1 21 21 GLY H H 42 8.278 8.278 7.673 0.605 18332 94 1 1 . 1 1 22 22 ILE N N 43 126.734 126.734 123.712 3.022 18332 95 1 1 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.464 0.267 18332 96 1 1 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.645 -2.031 18332 97 1 1 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.901 -1.061 18332 98 1 1 . 1 1 22 22 ILE H H 43 8.631 8.631 8.212 0.419 18332 99 1 1 . 1 1 23 23 ALA N N 44 123.871 123.871 121.991 1.880 18332 100 1 1 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.799 -0.123 18332 101 1 1 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.493 0.295 18332 102 1 1 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.844 0.863 18332 103 1 1 . 1 1 23 23 ALA H H 44 8.347 8.347 8.001 0.346 18332 104 1 1 . 1 1 24 24 ALA N N 45 117.860 117.860 120.028 -2.168 18332 105 1 1 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.010 0.037 18332 106 1 1 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.948 0.120 18332 107 1 1 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.027 0.150 18332 108 1 1 . 1 1 24 24 ALA H H 45 7.593 7.593 7.710 -0.117 18332 109 1 1 . 1 1 25 25 SER N N 46 115.177 115.177 114.670 0.507 18332 110 1 1 . 1 1 25 25 SER HA H 46 4.103 4.103 4.209 -0.106 18332 111 1 1 . 1 1 25 25 SER CA C 46 62.044 62.044 61.337 0.707 18332 112 1 1 . 1 1 25 25 SER CB C 46 63.061 63.061 63.189 -0.128 18332 113 1 1 . 1 1 25 25 SER H H 46 8.086 8.086 7.874 0.212 18332 114 1 1 . 1 1 26 26 VAL N N 47 123.762 123.762 121.743 2.019 18332 115 1 1 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.508 0.323 18332 116 1 1 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.187 1.214 18332 117 1 1 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.057 0.718 18332 118 1 1 . 1 1 26 26 VAL H H 47 8.733 8.733 8.521 0.212 18332 119 1 1 . 1 1 27 27 LYS N N 48 118.412 118.412 119.510 -1.098 18332 120 1 1 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.070 -0.341 18332 121 1 1 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.206 1.036 18332 122 1 1 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.007 0.689 18332 123 1 1 . 1 1 27 27 LYS H H 48 7.931 7.931 8.494 -0.563 18332 124 1 1 . 1 1 28 28 ARG N N 49 116.894 116.894 119.711 -2.817 18332 125 1 1 . 1 1 28 28 ARG HA H 49 4.123 4.123 3.882 0.241 18332 126 1 1 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.455 -0.041 18332 127 1 1 . 1 1 28 28 ARG CB C 49 30.338 30.338 30.047 0.291 18332 128 1 1 . 1 1 28 28 ARG H H 49 7.941 7.941 8.072 -0.131 18332 129 1 1 . 1 1 29 29 ASP N N 50 119.598 119.598 118.697 0.901 18332 130 1 1 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.365 -0.204 18332 131 1 1 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.545 1.036 18332 132 1 1 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.558 3.211 18332 133 1 1 . 1 1 29 29 ASP H H 50 8.250 8.250 7.999 0.251 18332 134 1 1 . 1 1 30 30 TYR N N 51 119.757 119.757 117.412 2.345 18332 135 1 1 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.715 1.900 18332 136 1 1 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.108 0.560 18332 137 1 1 . 1 1 30 30 TYR H H 51 8.680 8.680 7.416 1.264 18332 138 1 1 . 1 1 31 31 GLN N N 52 115.572 115.572 118.842 -3.270 18332 139 1 1 . 1 1 31 31 GLN HA H 52 4.126 4.126 4.000 0.126 18332 140 1 1 . 1 1 31 31 GLN C C 52 178.235 178.235 178.771 -0.536 18332 141 1 1 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.417 0.839 18332 142 1 1 . 1 1 31 31 GLN H H 52 8.287 8.287 8.717 -0.430 18332 143 1 1 . 1 1 32 32 GLN N N 53 114.416 114.416 119.720 -5.304 18332 144 1 1 . 1 1 32 32 GLN C C 53 177.224 177.224 176.937 0.287 18332 145 1 1 . 1 1 32 32 GLN CA C 53 57.673 57.673 58.336 -0.663 18332 146 1 1 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.633 0.792 18332 147 1 1 . 1 1 32 32 GLN H H 53 8.848 8.848 8.128 0.720 18332 148 1 1 . 1 1 45 45 VAL HA H 66 4.239 4.239 4.177 0.062 18332 149 1 1 . 1 1 45 45 VAL CA C 66 63.712 63.712 62.177 1.535 18332 150 1 1 . 1 1 45 45 VAL CB C 66 32.252 32.252 32.619 -0.367 18332 151 1 1 . 1 1 46 46 GLY N N 67 108.542 108.542 109.035 -0.493 18332 152 1 1 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.225 1.685 18332 153 1 1 . 1 1 46 46 GLY H H 67 8.027 8.027 7.857 0.170 18332 154 1 1 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.554 -0.425 18332 155 1 1 . 1 1 50 50 PRO C C 71 176.009 176.009 176.038 -0.029 18332 156 1 1 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.578 0.311 18332 157 1 1 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.316 0.453 18332 158 1 1 . 1 1 51 51 VAL N N 72 123.129 123.129 123.669 -0.540 18332 159 1 1 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.083 0.083 18332 160 1 1 . 1 1 51 51 VAL C C 72 174.364 174.364 175.916 -1.552 18332 161 1 1 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.932 0.862 18332 162 1 1 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.436 0.511 18332 163 1 1 . 1 1 51 51 VAL H H 72 8.537 8.537 8.359 0.178 18332 164 1 1 . 1 1 52 52 ALA N N 73 128.689 128.689 131.656 -2.967 18332 165 1 1 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.322 0.115 18332 166 1 1 . 1 1 52 52 ALA C C 73 176.104 176.104 176.801 -0.697 18332 167 1 1 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.026 -0.719 18332 168 1 1 . 1 1 52 52 ALA CB C 73 21.672 21.672 19.933 1.739 18332 169 1 1 . 1 1 52 52 ALA H H 73 8.272 8.272 8.479 -0.207 18332 170 1 1 . 1 1 53 53 TRP N N 74 122.550 122.550 123.979 -1.429 18332 171 1 1 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.122 -0.232 18332 172 1 1 . 1 1 53 53 TRP C C 74 174.515 174.515 173.479 1.036 18332 173 1 1 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.136 1.747 18332 174 1 1 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.561 0.559 18332 175 1 1 . 1 1 53 53 TRP H H 74 9.301 9.301 8.981 0.320 18332 176 1 1 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.675 -0.251 18332 177 1 1 . 1 1 54 54 VAL C C 75 174.906 174.906 175.187 -0.281 18332 178 1 1 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.663 0.663 18332 179 1 1 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.610 0.375 18332 180 1 1 . 1 1 55 55 SER N N 76 121.442 121.442 121.807 -0.365 18332 181 1 1 . 1 1 55 55 SER HA H 76 4.427 4.427 4.818 -0.391 18332 182 1 1 . 1 1 55 55 SER CA C 76 55.979 55.979 57.095 -1.116 18332 183 1 1 . 1 1 55 55 SER CB C 76 62.223 62.223 63.727 -1.504 18332 184 1 1 . 1 1 55 55 SER H H 76 7.855 7.855 8.536 -0.681 18332 185 1 1 . 1 1 56 56 LEU N N 77 129.932 129.932 130.166 -0.234 18332 186 1 1 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.125 -0.296 18332 187 1 1 . 1 1 56 56 LEU CA C 77 58.257 58.257 57.967 0.291 18332 188 1 1 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.557 0.287 18332 189 1 1 . 1 1 56 56 LEU H H 77 8.256 8.256 9.136 -0.880 18332 190 1 1 . 1 1 57 57 GLN N N 78 115.179 115.179 117.339 -2.160 18332 191 1 1 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.186 0.000 18332 192 1 1 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.264 -0.534 18332 193 1 1 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.411 -0.255 18332 194 1 1 . 1 1 57 57 GLN H H 78 8.614 8.614 8.582 0.031 18332 195 1 1 . 1 1 58 58 ASP N N 79 116.803 116.803 116.860 -0.057 18332 196 1 1 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.752 0.149 18332 197 1 1 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.604 0.657 18332 198 1 1 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.093 0.915 18332 199 1 1 . 1 1 58 58 ASP H H 79 7.486 7.486 7.703 -0.217 18332 200 1 1 . 1 1 59 59 ILE N N 80 121.887 121.887 121.633 0.254 18332 201 1 1 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.968 0.376 18332 202 1 1 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.802 1.595 18332 203 1 1 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.017 2.779 18332 204 1 1 . 1 1 59 59 ILE H H 80 7.278 7.278 7.584 -0.306 18332 205 1 1 . 1 1 60 60 GLN N N 81 126.140 126.140 126.238 -0.098 18332 206 1 1 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.875 0.108 18332 207 1 1 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.263 -0.098 18332 208 1 1 . 1 1 60 60 GLN CB C 81 32.639 32.639 33.476 -0.837 18332 209 1 1 . 1 1 60 60 GLN H H 81 8.318 8.318 8.265 0.053 18332 210 1 1 . 1 1 61 61 GLY N N 82 111.215 111.215 108.070 3.145 18332 211 1 1 . 1 1 61 61 GLY CA C 82 45.844 45.844 45.096 0.748 18332 212 1 1 . 1 1 61 61 GLY H H 82 8.484 8.484 8.277 0.207 18332 213 1 1 . 1 1 62 62 LYS N N 83 119.467 119.467 120.271 -0.804 18332 214 1 1 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.414 -0.428 18332 215 1 1 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.574 1.674 18332 216 1 1 . 1 1 62 62 LYS CB C 83 34.501 34.501 34.819 -0.318 18332 217 1 1 . 1 1 62 62 LYS H H 83 7.669 7.669 8.081 -0.412 18332 218 1 1 . 1 1 63 63 ASP N N 84 124.240 124.240 125.002 -0.762 18332 219 1 1 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.144 0.037 18332 220 1 1 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.906 -0.877 18332 221 1 1 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.329 -1.071 18332 222 1 1 . 1 1 63 63 ASP H H 84 9.052 9.052 9.010 0.042 18332 223 1 1 . 1 1 64 64 ASP N N 85 110.367 110.367 115.630 -5.263 18332 224 1 1 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.734 -0.494 18332 225 1 1 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.803 2.312 18332 226 1 1 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.557 -2.089 18332 227 1 1 . 1 1 64 64 ASP H H 85 8.261 8.261 8.162 0.098 18332 228 1 1 . 1 1 65 65 LYS N N 86 119.587 119.587 121.207 -1.620 18332 229 1 1 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.637 -0.285 18332 230 1 1 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.234 -0.016 18332 231 1 1 . 1 1 65 65 LYS CB C 86 34.418 34.418 35.645 -1.227 18332 232 1 1 . 1 1 65 65 LYS H H 86 7.460 7.460 7.638 -0.178 18332 233 1 1 . 1 1 66 66 TRP N N 87 121.490 121.490 123.255 -1.765 18332 234 1 1 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.215 0.092 18332 235 1 1 . 1 1 66 66 TRP C C 87 175.839 175.839 175.192 0.647 18332 236 1 1 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.206 -0.372 18332 237 1 1 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.746 0.471 18332 238 1 1 . 1 1 66 66 TRP H H 87 8.903 8.903 9.142 -0.239 18332 239 1 1 . 1 1 67 67 SER N N 88 118.488 118.488 115.410 3.078 18332 240 1 1 . 1 1 67 67 SER HA H 88 5.236 5.236 5.827 -0.591 18332 241 1 1 . 1 1 67 67 SER CA C 88 57.197 57.197 55.849 1.348 18332 242 1 1 . 1 1 67 67 SER CB C 88 63.945 63.945 65.180 -1.235 18332 243 1 1 . 1 1 67 67 SER H H 88 9.382 9.382 9.525 -0.143 18332 244 1 1 . 1 1 68 68 VAL N N 89 127.693 127.693 126.494 1.199 18332 245 1 1 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.560 0.060 18332 246 1 1 . 1 1 68 68 VAL CA C 89 59.246 59.246 58.546 0.700 18332 247 1 1 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.976 2.673 18332 248 1 1 . 1 1 68 68 VAL H H 89 9.360 9.360 8.180 1.180 18332 249 1 1 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.513 -0.436 18332 250 1 1 . 1 1 69 69 PRO C C 90 174.726 174.726 175.284 -0.558 18332 251 1 1 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.615 -0.648 18332 252 1 1 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.826 -0.731 18332 253 1 1 . 1 1 70 70 LEU N N 91 126.522 126.522 126.122 0.400 18332 254 1 1 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.345 0.473 18332 255 1 1 . 1 1 70 70 LEU C C 91 173.906 173.906 176.588 -2.682 18332 256 1 1 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.127 -0.149 18332 257 1 1 . 1 1 70 70 LEU CB C 91 46.386 46.386 42.497 3.889 18332 258 1 1 . 1 1 70 70 LEU H H 91 8.767 8.767 8.453 0.314 18332 259 1 1 . 1 1 71 71 THR HA H 92 5.105 5.105 4.402 0.703 18332 260 1 1 . 1 1 71 71 THR H H 92 9.034 9.034 8.108 0.926 18332 261 1 1 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.817 -0.285 18332 262 1 1 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.303 1.030 18332 263 1 1 . 1 1 72 72 VAL CB C 93 33.826 33.826 34.329 -0.503 18332 264 1 1 . 1 1 73 73 ARG N N 94 126.565 126.565 128.218 -1.653 18332 265 1 1 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.399 0.501 18332 266 1 1 . 1 1 73 73 ARG CA C 94 55.931 55.931 56.531 -0.600 18332 267 1 1 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.633 1.471 18332 268 1 1 . 1 1 73 73 ARG H H 94 8.833 8.833 8.306 0.527 18332 269 1 1 . 1 1 74 74 GLY N N 95 112.938 112.938 111.044 1.894 18332 270 1 1 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.467 -0.013 18332 271 1 1 . 1 1 74 74 GLY H H 95 8.562 8.562 8.021 0.541 18332 272 1 1 . 1 1 75 75 LYS N N 96 119.229 119.229 119.740 -0.511 18332 273 1 1 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.404 -0.161 18332 274 1 1 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.164 2.131 18332 275 1 1 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.776 -0.179 18332 276 1 1 . 1 1 75 75 LYS H H 96 8.074 8.074 8.299 -0.225 18332 277 1 1 . 1 1 76 76 SER N N 97 111.880 111.880 114.892 -3.012 18332 278 1 1 . 1 1 76 76 SER HA H 97 4.625 4.625 4.336 0.289 18332 279 1 1 . 1 1 76 76 SER CA C 97 58.593 58.593 58.411 0.182 18332 280 1 1 . 1 1 76 76 SER CB C 97 64.106 64.106 63.228 0.878 18332 281 1 1 . 1 1 76 76 SER H H 97 8.828 8.828 8.147 0.681 18332 282 1 1 . 1 1 77 77 ALA N N 98 122.995 122.995 123.697 -0.702 18332 283 1 1 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.579 -0.458 18332 284 1 1 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.279 -0.061 18332 285 1 1 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.308 1.558 18332 286 1 1 . 1 1 77 77 ALA H H 98 7.341 7.341 7.547 -0.206 18332 287 1 1 . 1 1 78 78 ASP N N 99 115.649 115.649 121.770 -6.121 18332 288 1 1 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.774 0.661 18332 289 1 1 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.596 -1.452 18332 290 1 1 . 1 1 78 78 ASP CB C 99 43.392 43.392 42.563 0.829 18332 291 1 1 . 1 1 78 78 ASP H H 99 8.206 8.206 8.387 -0.181 18332 292 1 1 . 1 1 79 79 ILE N N 100 120.032 120.032 116.103 3.929 18332 293 1 1 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.650 -0.473 18332 294 1 1 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.677 -0.117 18332 295 1 1 . 1 1 79 79 ILE CB C 100 41.095 41.095 38.954 2.141 18332 296 1 1 . 1 1 79 79 ILE H H 100 9.039 9.039 8.406 0.633 18332 297 1 1 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.288 0.491 18332 298 1 1 . 1 1 83 83 VAL CA C 104 61.192 61.192 63.247 -2.055 18332 299 1 1 . 1 1 83 83 VAL CB C 104 31.896 31.896 32.474 -0.578 18332 300 1 1 . 1 1 84 84 SER N N 105 124.376 124.376 123.529 0.847 18332 301 1 1 . 1 1 84 84 SER HA H 105 5.393 5.393 5.255 0.138 18332 302 1 1 . 1 1 84 84 SER CA C 105 56.419 56.419 57.729 -1.310 18332 303 1 1 . 1 1 84 84 SER CB C 105 63.496 63.496 63.741 -0.245 18332 304 1 1 . 1 1 84 84 SER H H 105 8.973 8.973 8.418 0.555 18332 305 1 1 . 1 1 85 85 VAL N N 106 127.349 127.349 128.123 -0.774 18332 306 1 1 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.070 0.020 18332 307 1 1 . 1 1 85 85 VAL CA C 106 61.843 61.843 62.172 -0.329 18332 308 1 1 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.053 1.942 18332 309 1 1 . 1 1 85 85 VAL H H 106 9.254 9.254 9.112 0.142 18332 310 1 1 . 1 1 86 86 ASP N N 107 126.522 126.522 128.287 -1.765 18332 311 1 1 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.259 -0.110 18332 312 1 1 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.874 -1.346 18332 313 1 1 . 1 1 86 86 ASP CB C 107 41.694 41.694 41.684 0.010 18332 314 1 1 . 1 1 86 86 ASP H H 107 8.877 8.877 8.511 0.366 18332 315 1 1 . 1 1 87 87 CYS N N 108 120.863 120.863 125.735 -4.872 18332 316 1 1 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.325 0.503 18332 317 1 1 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.366 -4.296 18332 318 1 1 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.596 13.399 18332 319 1 1 . 1 1 87 87 CYS H H 108 8.989 8.989 9.392 -0.403 18332 320 1 1 . 1 1 88 88 LYS N N 109 118.800 118.800 120.350 -1.550 18332 321 1 1 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.129 0.255 18332 322 1 1 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.542 -0.124 18332 323 1 1 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.746 0.879 18332 324 1 1 . 1 1 88 88 LYS H H 109 8.374 8.374 8.027 0.347 18332 325 1 1 . 1 1 89 89 ALA N N 110 119.495 119.495 118.964 0.531 18332 326 1 1 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.304 -0.019 18332 327 1 1 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.069 0.152 18332 328 1 1 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.973 -0.136 18332 329 1 1 . 1 1 89 89 ALA H H 110 7.777 7.777 7.854 -0.077 18332 330 1 1 . 1 1 90 90 GLY N N 111 107.111 107.111 105.990 1.121 18332 331 1 1 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.132 2.613 18332 332 1 1 . 1 1 90 90 GLY H H 111 8.084 8.084 7.707 0.377 18332 333 1 1 . 1 1 91 91 MET N N 112 118.682 118.682 117.865 0.817 18332 334 1 1 . 1 1 91 91 MET HA H 112 5.426 5.426 4.591 0.835 18332 335 1 1 . 1 1 91 91 MET CA C 112 53.755 53.755 53.976 -0.221 18332 336 1 1 . 1 1 91 91 MET CB C 112 37.293 37.293 37.122 0.171 18332 337 1 1 . 1 1 91 91 MET H H 112 7.731 7.731 7.798 -0.067 18332 338 1 1 . 1 1 92 92 ALA N N 113 123.295 123.295 121.755 1.540 18332 339 1 1 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.047 0.250 18332 340 1 1 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.032 -0.726 18332 341 1 1 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.015 2.327 18332 342 1 1 . 1 1 92 92 ALA H H 113 9.225 9.225 8.260 0.965 18332 343 1 1 . 1 1 93 93 GLU N N 114 120.553 120.553 124.994 -4.441 18332 344 1 1 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.368 0.980 18332 345 1 1 . 1 1 93 93 GLU CA C 114 54.721 54.721 55.000 -0.279 18332 346 1 1 . 1 1 93 93 GLU CB C 114 32.530 32.530 30.813 1.717 18332 347 1 1 . 1 1 93 93 GLU H H 114 8.840 8.840 8.650 0.190 18332 348 1 2 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.907 0.669 18332 349 1 2 . 1 1 2 2 ASN CB C 23 38.913 38.913 39.031 -0.118 18332 350 1 2 . 1 1 3 3 ASN N N 24 119.074 119.074 123.042 -3.968 18332 351 1 2 . 1 1 3 3 ASN C C 24 175.201 175.201 174.260 0.941 18332 352 1 2 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.115 0.494 18332 353 1 2 . 1 1 3 3 ASN CB C 24 38.885 38.885 39.014 -0.130 18332 354 1 2 . 1 1 3 3 ASN H H 24 8.546 8.546 8.698 -0.152 18332 355 1 2 . 1 1 4 4 GLU N N 25 120.681 120.681 124.064 -3.383 18332 356 1 2 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.606 -0.094 18332 357 1 2 . 1 1 4 4 GLU C C 25 176.957 176.957 176.514 0.443 18332 358 1 2 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.191 0.915 18332 359 1 2 . 1 1 4 4 GLU CB C 25 30.502 30.502 32.247 -1.745 18332 360 1 2 . 1 1 4 4 GLU H H 25 8.431 8.431 8.607 -0.176 18332 361 1 2 . 1 1 5 5 THR N N 26 113.493 113.493 117.588 -4.095 18332 362 1 2 . 1 1 5 5 THR HA H 26 4.332 4.332 4.530 -0.198 18332 363 1 2 . 1 1 5 5 THR C C 26 174.268 174.268 174.829 -0.561 18332 364 1 2 . 1 1 5 5 THR CA C 26 61.970 61.970 62.515 -0.545 18332 365 1 2 . 1 1 5 5 THR CB C 26 70.089 70.089 68.905 1.184 18332 366 1 2 . 1 1 5 5 THR H H 26 8.198 8.198 8.641 -0.443 18332 367 1 2 . 1 1 6 6 SER N N 27 117.653 117.653 116.265 1.388 18332 368 1 2 . 1 1 6 6 SER HA H 27 5.077 5.077 4.559 0.518 18332 369 1 2 . 1 1 6 6 SER C C 27 174.087 174.087 174.280 -0.193 18332 370 1 2 . 1 1 6 6 SER CA C 27 57.821 57.821 58.056 -0.235 18332 371 1 2 . 1 1 6 6 SER CB C 27 64.827 64.827 63.602 1.225 18332 372 1 2 . 1 1 6 6 SER H H 27 8.180 8.180 7.900 0.280 18332 373 1 2 . 1 1 8 8 SER HA H 29 5.455 5.455 4.560 0.895 18332 374 1 2 . 1 1 8 8 SER C C 29 174.725 174.725 173.799 0.926 18332 375 1 2 . 1 1 8 8 SER CA C 29 57.885 57.885 58.251 -0.366 18332 376 1 2 . 1 1 8 8 SER CB C 29 63.990 63.990 63.086 0.904 18332 377 1 2 . 1 1 9 9 VAL N N 30 118.961 118.961 125.301 -6.340 18332 378 1 2 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.344 0.658 18332 379 1 2 . 1 1 9 9 VAL C C 30 175.300 175.300 174.285 1.015 18332 380 1 2 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.843 -3.015 18332 381 1 2 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.423 1.635 18332 382 1 2 . 1 1 9 9 VAL H H 30 9.435 9.435 8.488 0.947 18332 383 1 2 . 1 1 10 10 THR N N 31 116.623 116.623 122.432 -5.809 18332 384 1 2 . 1 1 10 10 THR HA H 31 4.726 4.726 4.547 0.179 18332 385 1 2 . 1 1 10 10 THR C C 31 173.102 173.102 173.360 -0.258 18332 386 1 2 . 1 1 10 10 THR CA C 31 63.291 63.291 61.742 1.549 18332 387 1 2 . 1 1 10 10 THR CB C 31 69.490 69.490 69.695 -0.205 18332 388 1 2 . 1 1 10 10 THR H H 31 8.284 8.284 8.169 0.115 18332 389 1 2 . 1 1 11 11 PHE N N 32 129.214 129.214 122.063 7.151 18332 390 1 2 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.954 -0.787 18332 391 1 2 . 1 1 11 11 PHE C C 32 172.082 172.082 172.761 -0.679 18332 392 1 2 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.479 0.924 18332 393 1 2 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.239 0.079 18332 394 1 2 . 1 1 11 11 PHE H H 32 8.029 8.029 8.062 -0.033 18332 395 1 2 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.745 -0.615 18332 396 1 2 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.525 0.360 18332 397 1 2 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.293 -0.858 18332 398 1 2 . 1 1 13 13 LYS N N 34 120.291 120.291 121.651 -1.360 18332 399 1 2 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.344 -0.172 18332 400 1 2 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.831 1.046 18332 401 1 2 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.758 -1.906 18332 402 1 2 . 1 1 13 13 LYS H H 34 7.980 7.980 8.557 -0.577 18332 403 1 2 . 1 1 14 14 CYS N N 35 116.206 116.206 115.687 0.519 18332 404 1 2 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.873 0.208 18332 405 1 2 . 1 1 14 14 CYS CA C 35 54.045 54.045 57.056 -3.011 18332 406 1 2 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.207 12.697 18332 407 1 2 . 1 1 14 14 CYS H H 35 8.056 8.056 7.555 0.501 18332 408 1 2 . 1 1 15 15 GLU N N 36 122.110 122.110 121.884 0.226 18332 409 1 2 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.205 -0.188 18332 410 1 2 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.601 0.776 18332 411 1 2 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.779 0.073 18332 412 1 2 . 1 1 15 15 GLU H H 36 8.949 8.949 8.825 0.124 18332 413 1 2 . 1 1 16 16 ASP N N 37 115.460 115.460 118.873 -3.413 18332 414 1 2 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.677 -0.091 18332 415 1 2 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.308 0.639 18332 416 1 2 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.490 -1.439 18332 417 1 2 . 1 1 16 16 ASP H H 37 8.947 8.947 8.284 0.663 18332 418 1 2 . 1 1 17 17 LEU N N 38 119.514 119.514 121.881 -2.367 18332 419 1 2 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.307 0.243 18332 420 1 2 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.183 -0.383 18332 421 1 2 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.919 0.372 18332 422 1 2 . 1 1 17 17 LEU H H 38 7.468 7.468 7.529 -0.061 18332 423 1 2 . 1 1 18 18 ASP N N 39 118.819 118.819 120.808 -1.989 18332 424 1 2 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.840 -0.009 18332 425 1 2 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.308 -2.047 18332 426 1 2 . 1 1 18 18 ASP CB C 39 41.863 41.863 41.870 -0.007 18332 427 1 2 . 1 1 18 18 ASP H H 39 7.645 7.645 8.209 -0.564 18332 428 1 2 . 1 1 19 19 ALA N N 40 120.945 120.945 123.052 -2.107 18332 429 1 2 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.225 -0.023 18332 430 1 2 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.171 0.519 18332 431 1 2 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.242 0.075 18332 432 1 2 . 1 1 19 19 ALA H H 40 8.457 8.457 8.460 -0.003 18332 433 1 2 . 1 1 20 20 ALA N N 41 117.582 117.582 120.314 -2.732 18332 434 1 2 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.095 -0.174 18332 435 1 2 . 1 1 20 20 ALA CA C 41 55.042 55.042 55.008 0.034 18332 436 1 2 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.007 -0.234 18332 437 1 2 . 1 1 20 20 ALA H H 41 7.944 7.944 8.442 -0.498 18332 438 1 2 . 1 1 21 21 GLY N N 42 109.614 109.614 107.381 2.233 18332 439 1 2 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.687 0.382 18332 440 1 2 . 1 1 21 21 GLY H H 42 8.278 8.278 7.598 0.680 18332 441 1 2 . 1 1 22 22 ILE N N 43 126.734 126.734 123.527 3.207 18332 442 1 2 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.463 0.268 18332 443 1 2 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.868 -2.254 18332 444 1 2 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.860 -1.020 18332 445 1 2 . 1 1 22 22 ILE H H 43 8.631 8.631 8.295 0.336 18332 446 1 2 . 1 1 23 23 ALA N N 44 123.871 123.871 121.484 2.387 18332 447 1 2 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.887 -0.211 18332 448 1 2 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.498 0.290 18332 449 1 2 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.797 0.910 18332 450 1 2 . 1 1 23 23 ALA H H 44 8.347 8.347 8.030 0.317 18332 451 1 2 . 1 1 24 24 ALA N N 45 117.860 117.860 120.278 -2.418 18332 452 1 2 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.006 0.041 18332 453 1 2 . 1 1 24 24 ALA CA C 45 55.068 55.068 55.024 0.044 18332 454 1 2 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.099 0.078 18332 455 1 2 . 1 1 24 24 ALA H H 45 7.593 7.593 7.713 -0.120 18332 456 1 2 . 1 1 25 25 SER N N 46 115.177 115.177 114.830 0.347 18332 457 1 2 . 1 1 25 25 SER HA H 46 4.103 4.103 4.149 -0.046 18332 458 1 2 . 1 1 25 25 SER CA C 46 62.044 62.044 61.950 0.094 18332 459 1 2 . 1 1 25 25 SER CB C 46 63.061 63.061 63.409 -0.348 18332 460 1 2 . 1 1 25 25 SER H H 46 8.086 8.086 8.196 -0.110 18332 461 1 2 . 1 1 26 26 VAL N N 47 123.762 123.762 122.888 0.874 18332 462 1 2 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.536 0.295 18332 463 1 2 . 1 1 26 26 VAL CA C 47 67.401 67.401 65.616 1.785 18332 464 1 2 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.685 0.090 18332 465 1 2 . 1 1 26 26 VAL H H 47 8.733 8.733 8.463 0.270 18332 466 1 2 . 1 1 27 27 LYS N N 48 118.412 118.412 120.573 -2.161 18332 467 1 2 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.092 -0.363 18332 468 1 2 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.663 0.579 18332 469 1 2 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.197 0.499 18332 470 1 2 . 1 1 27 27 LYS H H 48 7.931 7.931 8.555 -0.624 18332 471 1 2 . 1 1 28 28 ARG N N 49 116.894 116.894 119.042 -2.148 18332 472 1 2 . 1 1 28 28 ARG HA H 49 4.123 4.123 3.963 0.160 18332 473 1 2 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.394 0.021 18332 474 1 2 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.930 0.408 18332 475 1 2 . 1 1 28 28 ARG H H 49 7.941 7.941 8.092 -0.151 18332 476 1 2 . 1 1 29 29 ASP N N 50 119.598 119.598 119.697 -0.099 18332 477 1 2 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.370 -0.209 18332 478 1 2 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.347 1.234 18332 479 1 2 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.346 3.423 18332 480 1 2 . 1 1 29 29 ASP H H 50 8.250 8.250 8.047 0.203 18332 481 1 2 . 1 1 30 30 TYR N N 51 119.757 119.757 118.057 1.700 18332 482 1 2 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.868 1.747 18332 483 1 2 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.128 0.540 18332 484 1 2 . 1 1 30 30 TYR H H 51 8.680 8.680 7.638 1.042 18332 485 1 2 . 1 1 31 31 GLN N N 52 115.572 115.572 117.860 -2.288 18332 486 1 2 . 1 1 31 31 GLN HA H 52 4.126 4.126 4.077 0.049 18332 487 1 2 . 1 1 31 31 GLN C C 52 178.235 178.235 178.122 0.113 18332 488 1 2 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.087 1.169 18332 489 1 2 . 1 1 31 31 GLN H H 52 8.287 8.287 8.736 -0.449 18332 490 1 2 . 1 1 32 32 GLN N N 53 114.416 114.416 118.393 -3.977 18332 491 1 2 . 1 1 32 32 GLN C C 53 177.224 177.224 176.325 0.899 18332 492 1 2 . 1 1 32 32 GLN CA C 53 57.673 57.673 57.405 0.268 18332 493 1 2 . 1 1 32 32 GLN CB C 53 29.425 29.425 29.083 0.342 18332 494 1 2 . 1 1 32 32 GLN H H 53 8.848 8.848 7.983 0.865 18332 495 1 2 . 1 1 45 45 VAL HA H 66 4.239 4.239 4.105 0.134 18332 496 1 2 . 1 1 45 45 VAL CA C 66 63.712 63.712 62.825 0.887 18332 497 1 2 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.976 0.276 18332 498 1 2 . 1 1 46 46 GLY N N 67 108.542 108.542 107.413 1.129 18332 499 1 2 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.566 1.344 18332 500 1 2 . 1 1 46 46 GLY H H 67 8.027 8.027 7.719 0.308 18332 501 1 2 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.551 -0.422 18332 502 1 2 . 1 1 50 50 PRO C C 71 176.009 176.009 176.687 -0.678 18332 503 1 2 . 1 1 50 50 PRO CA C 71 62.889 62.889 63.241 -0.352 18332 504 1 2 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.173 0.596 18332 505 1 2 . 1 1 51 51 VAL N N 72 123.129 123.129 124.933 -1.804 18332 506 1 2 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.141 0.025 18332 507 1 2 . 1 1 51 51 VAL C C 72 174.364 174.364 175.137 -0.773 18332 508 1 2 . 1 1 51 51 VAL CA C 72 62.794 62.794 62.011 0.782 18332 509 1 2 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.443 0.504 18332 510 1 2 . 1 1 51 51 VAL H H 72 8.537 8.537 8.252 0.285 18332 511 1 2 . 1 1 52 52 ALA N N 73 128.689 128.689 132.180 -3.491 18332 512 1 2 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.244 0.193 18332 513 1 2 . 1 1 52 52 ALA C C 73 176.104 176.104 176.820 -0.716 18332 514 1 2 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.006 -0.699 18332 515 1 2 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.399 1.273 18332 516 1 2 . 1 1 52 52 ALA H H 73 8.272 8.272 8.557 -0.285 18332 517 1 2 . 1 1 53 53 TRP N N 74 122.550 122.550 122.408 0.142 18332 518 1 2 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.050 -0.160 18332 519 1 2 . 1 1 53 53 TRP C C 74 174.515 174.515 173.692 0.823 18332 520 1 2 . 1 1 53 53 TRP CA C 74 56.883 56.883 54.513 2.370 18332 521 1 2 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.164 0.956 18332 522 1 2 . 1 1 53 53 TRP H H 74 9.301 9.301 8.901 0.400 18332 523 1 2 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.833 -0.409 18332 524 1 2 . 1 1 54 54 VAL C C 75 174.906 174.906 175.341 -0.435 18332 525 1 2 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.546 0.780 18332 526 1 2 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.307 0.678 18332 527 1 2 . 1 1 55 55 SER N N 76 121.442 121.442 123.808 -2.366 18332 528 1 2 . 1 1 55 55 SER HA H 76 4.427 4.427 4.383 0.044 18332 529 1 2 . 1 1 55 55 SER CA C 76 55.979 55.979 57.394 -1.415 18332 530 1 2 . 1 1 55 55 SER CB C 76 62.223 62.223 63.427 -1.204 18332 531 1 2 . 1 1 55 55 SER H H 76 7.855 7.855 8.075 -0.220 18332 532 1 2 . 1 1 56 56 LEU N N 77 129.932 129.932 129.763 0.169 18332 533 1 2 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.047 -0.218 18332 534 1 2 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.566 -0.310 18332 535 1 2 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.683 0.161 18332 536 1 2 . 1 1 56 56 LEU H H 77 8.256 8.256 9.146 -0.890 18332 537 1 2 . 1 1 57 57 GLN N N 78 115.179 115.179 117.114 -1.935 18332 538 1 2 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.166 0.020 18332 539 1 2 . 1 1 57 57 GLN CA C 78 57.730 57.730 57.876 -0.145 18332 540 1 2 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.327 -0.171 18332 541 1 2 . 1 1 57 57 GLN H H 78 8.614 8.614 8.601 0.013 18332 542 1 2 . 1 1 58 58 ASP N N 79 116.803 116.803 117.323 -0.520 18332 543 1 2 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.761 0.140 18332 544 1 2 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.123 1.138 18332 545 1 2 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.032 0.976 18332 546 1 2 . 1 1 58 58 ASP H H 79 7.486 7.486 7.650 -0.164 18332 547 1 2 . 1 1 59 59 ILE N N 80 121.887 121.887 121.727 0.160 18332 548 1 2 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.904 0.440 18332 549 1 2 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.895 1.502 18332 550 1 2 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.149 2.647 18332 551 1 2 . 1 1 59 59 ILE H H 80 7.278 7.278 7.606 -0.328 18332 552 1 2 . 1 1 60 60 GLN N N 81 126.140 126.140 126.278 -0.138 18332 553 1 2 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.821 0.162 18332 554 1 2 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.222 -0.057 18332 555 1 2 . 1 1 60 60 GLN CB C 81 32.639 32.639 33.111 -0.472 18332 556 1 2 . 1 1 60 60 GLN H H 81 8.318 8.318 8.320 -0.002 18332 557 1 2 . 1 1 61 61 GLY N N 82 111.215 111.215 108.091 3.124 18332 558 1 2 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.851 0.993 18332 559 1 2 . 1 1 61 61 GLY H H 82 8.484 8.484 8.302 0.182 18332 560 1 2 . 1 1 62 62 LYS N N 83 119.467 119.467 120.308 -0.841 18332 561 1 2 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.412 -0.426 18332 562 1 2 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.734 1.514 18332 563 1 2 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.102 -0.601 18332 564 1 2 . 1 1 62 62 LYS H H 83 7.669 7.669 8.042 -0.373 18332 565 1 2 . 1 1 63 63 ASP N N 84 124.240 124.240 123.382 0.858 18332 566 1 2 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.184 -0.003 18332 567 1 2 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.851 -0.822 18332 568 1 2 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.291 -1.033 18332 569 1 2 . 1 1 63 63 ASP H H 84 9.052 9.052 8.929 0.123 18332 570 1 2 . 1 1 64 64 ASP N N 85 110.367 110.367 115.541 -5.174 18332 571 1 2 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.661 -0.421 18332 572 1 2 . 1 1 64 64 ASP CA C 85 56.115 56.115 54.004 2.111 18332 573 1 2 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.696 -2.228 18332 574 1 2 . 1 1 64 64 ASP H H 85 8.261 8.261 8.157 0.104 18332 575 1 2 . 1 1 65 65 LYS N N 86 119.587 119.587 121.467 -1.880 18332 576 1 2 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.280 0.072 18332 577 1 2 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.258 -0.040 18332 578 1 2 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.250 0.168 18332 579 1 2 . 1 1 65 65 LYS H H 86 7.460 7.460 7.694 -0.234 18332 580 1 2 . 1 1 66 66 TRP N N 87 121.490 121.490 124.066 -2.576 18332 581 1 2 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.159 0.148 18332 582 1 2 . 1 1 66 66 TRP C C 87 175.839 175.839 175.296 0.543 18332 583 1 2 . 1 1 66 66 TRP CA C 87 55.834 55.834 55.986 -0.152 18332 584 1 2 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.523 0.694 18332 585 1 2 . 1 1 66 66 TRP H H 87 8.903 8.903 9.130 -0.227 18332 586 1 2 . 1 1 67 67 SER N N 88 118.488 118.488 115.348 3.140 18332 587 1 2 . 1 1 67 67 SER HA H 88 5.236 5.236 5.674 -0.438 18332 588 1 2 . 1 1 67 67 SER CA C 88 57.197 57.197 56.389 0.808 18332 589 1 2 . 1 1 67 67 SER CB C 88 63.945 63.945 64.733 -0.788 18332 590 1 2 . 1 1 67 67 SER H H 88 9.382 9.382 9.453 -0.071 18332 591 1 2 . 1 1 68 68 VAL N N 89 127.693 127.693 127.706 -0.013 18332 592 1 2 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.432 0.188 18332 593 1 2 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.890 -0.644 18332 594 1 2 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.853 2.796 18332 595 1 2 . 1 1 68 68 VAL H H 89 9.360 9.360 8.650 0.710 18332 596 1 2 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.483 -0.406 18332 597 1 2 . 1 1 69 69 PRO C C 90 174.726 174.726 175.601 -0.875 18332 598 1 2 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.199 -0.232 18332 599 1 2 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.856 -0.761 18332 600 1 2 . 1 1 70 70 LEU N N 91 126.522 126.522 127.104 -0.582 18332 601 1 2 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.384 0.434 18332 602 1 2 . 1 1 70 70 LEU C C 91 173.906 173.906 176.969 -3.063 18332 603 1 2 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.621 -0.643 18332 604 1 2 . 1 1 70 70 LEU CB C 91 46.386 46.386 42.131 4.255 18332 605 1 2 . 1 1 70 70 LEU H H 91 8.767 8.767 8.281 0.486 18332 606 1 2 . 1 1 71 71 THR HA H 92 5.105 5.105 4.435 0.670 18332 607 1 2 . 1 1 71 71 THR H H 92 9.034 9.034 8.758 0.276 18332 608 1 2 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.721 -0.189 18332 609 1 2 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.758 0.575 18332 610 1 2 . 1 1 72 72 VAL CB C 93 33.826 33.826 33.979 -0.153 18332 611 1 2 . 1 1 73 73 ARG N N 94 126.565 126.565 127.743 -1.178 18332 612 1 2 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.552 0.348 18332 613 1 2 . 1 1 73 73 ARG CA C 94 55.931 55.931 55.566 0.366 18332 614 1 2 . 1 1 73 73 ARG CB C 94 31.104 31.104 31.037 0.067 18332 615 1 2 . 1 1 73 73 ARG H H 94 8.833 8.833 8.329 0.504 18332 616 1 2 . 1 1 74 74 GLY N N 95 112.938 112.938 110.367 2.571 18332 617 1 2 . 1 1 74 74 GLY CA C 95 44.454 44.454 45.307 -0.853 18332 618 1 2 . 1 1 74 74 GLY H H 95 8.562 8.562 8.250 0.312 18332 619 1 2 . 1 1 75 75 LYS N N 96 119.229 119.229 121.408 -2.179 18332 620 1 2 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.225 0.018 18332 621 1 2 . 1 1 75 75 LYS CA C 96 59.295 59.295 58.045 1.250 18332 622 1 2 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.667 -0.070 18332 623 1 2 . 1 1 75 75 LYS H H 96 8.074 8.074 8.714 -0.640 18332 624 1 2 . 1 1 76 76 SER N N 97 111.880 111.880 113.573 -1.693 18332 625 1 2 . 1 1 76 76 SER HA H 97 4.625 4.625 4.539 0.086 18332 626 1 2 . 1 1 76 76 SER CA C 97 58.593 58.593 57.621 0.972 18332 627 1 2 . 1 1 76 76 SER CB C 97 64.106 64.106 63.478 0.628 18332 628 1 2 . 1 1 76 76 SER H H 97 8.828 8.828 7.912 0.916 18332 629 1 2 . 1 1 77 77 ALA N N 98 122.995 122.995 124.789 -1.794 18332 630 1 2 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.531 -0.410 18332 631 1 2 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.988 -0.770 18332 632 1 2 . 1 1 77 77 ALA CB C 98 21.866 21.866 19.794 2.072 18332 633 1 2 . 1 1 77 77 ALA H H 98 7.341 7.341 7.248 0.093 18332 634 1 2 . 1 1 78 78 ASP N N 99 115.649 115.649 122.587 -6.938 18332 635 1 2 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.787 0.648 18332 636 1 2 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.867 -1.723 18332 637 1 2 . 1 1 78 78 ASP CB C 99 43.392 43.392 42.987 0.405 18332 638 1 2 . 1 1 78 78 ASP H H 99 8.206 8.206 8.557 -0.351 18332 639 1 2 . 1 1 79 79 ILE N N 100 120.032 120.032 124.172 -4.140 18332 640 1 2 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.488 -0.311 18332 641 1 2 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.807 -0.247 18332 642 1 2 . 1 1 79 79 ILE CB C 100 41.095 41.095 39.891 1.204 18332 643 1 2 . 1 1 79 79 ILE H H 100 9.039 9.039 8.254 0.785 18332 644 1 2 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.435 0.344 18332 645 1 2 . 1 1 83 83 VAL CA C 104 61.192 61.192 62.250 -1.058 18332 646 1 2 . 1 1 83 83 VAL CB C 104 31.896 31.896 32.414 -0.518 18332 647 1 2 . 1 1 84 84 SER N N 105 124.376 124.376 124.692 -0.316 18332 648 1 2 . 1 1 84 84 SER HA H 105 5.393 5.393 4.901 0.492 18332 649 1 2 . 1 1 84 84 SER CA C 105 56.419 56.419 57.977 -1.558 18332 650 1 2 . 1 1 84 84 SER CB C 105 63.496 63.496 62.700 0.796 18332 651 1 2 . 1 1 84 84 SER H H 105 8.973 8.973 8.526 0.447 18332 652 1 2 . 1 1 85 85 VAL N N 106 127.349 127.349 127.983 -0.634 18332 653 1 2 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.318 -0.228 18332 654 1 2 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.802 0.041 18332 655 1 2 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.547 1.448 18332 656 1 2 . 1 1 85 85 VAL H H 106 9.254 9.254 9.326 -0.072 18332 657 1 2 . 1 1 86 86 ASP N N 107 126.522 126.522 128.035 -1.513 18332 658 1 2 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.066 0.083 18332 659 1 2 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.549 -1.021 18332 660 1 2 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.912 -1.218 18332 661 1 2 . 1 1 86 86 ASP H H 107 8.877 8.877 8.839 0.038 18332 662 1 2 . 1 1 87 87 CYS N N 108 120.863 120.863 125.545 -4.682 18332 663 1 2 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.357 0.471 18332 664 1 2 . 1 1 87 87 CYS CA C 108 57.070 57.070 60.924 -3.854 18332 665 1 2 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.953 13.041 18332 666 1 2 . 1 1 87 87 CYS H H 108 8.989 8.989 9.383 -0.394 18332 667 1 2 . 1 1 88 88 LYS N N 109 118.800 118.800 119.486 -0.686 18332 668 1 2 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.242 0.142 18332 669 1 2 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.367 0.051 18332 670 1 2 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.983 0.642 18332 671 1 2 . 1 1 88 88 LYS H H 109 8.374 8.374 8.773 -0.399 18332 672 1 2 . 1 1 89 89 ALA N N 110 119.495 119.495 119.263 0.232 18332 673 1 2 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.456 -0.171 18332 674 1 2 . 1 1 89 89 ALA CA C 110 52.221 52.221 51.987 0.234 18332 675 1 2 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.490 0.347 18332 676 1 2 . 1 1 89 89 ALA H H 110 7.777 7.777 7.713 0.064 18332 677 1 2 . 1 1 90 90 GLY N N 111 107.111 107.111 107.657 -0.546 18332 678 1 2 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.177 2.568 18332 679 1 2 . 1 1 90 90 GLY H H 111 8.084 8.084 7.677 0.407 18332 680 1 2 . 1 1 91 91 MET N N 112 118.682 118.682 118.155 0.527 18332 681 1 2 . 1 1 91 91 MET HA H 112 5.426 5.426 4.660 0.766 18332 682 1 2 . 1 1 91 91 MET CA C 112 53.755 53.755 54.124 -0.369 18332 683 1 2 . 1 1 91 91 MET CB C 112 37.293 37.293 36.550 0.743 18332 684 1 2 . 1 1 91 91 MET H H 112 7.731 7.731 7.845 -0.114 18332 685 1 2 . 1 1 92 92 ALA N N 113 123.295 123.295 121.986 1.309 18332 686 1 2 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.258 0.039 18332 687 1 2 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.330 -1.024 18332 688 1 2 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.606 1.736 18332 689 1 2 . 1 1 92 92 ALA H H 113 9.225 9.225 8.332 0.893 18332 690 1 2 . 1 1 93 93 GLU N N 114 120.553 120.553 122.988 -2.435 18332 691 1 2 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.631 0.717 18332 692 1 2 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.777 -0.056 18332 693 1 2 . 1 1 93 93 GLU CB C 114 32.530 32.530 32.484 0.045 18332 694 1 2 . 1 1 93 93 GLU H H 114 8.840 8.840 8.467 0.373 18332 695 1 3 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.299 1.277 18332 696 1 3 . 1 1 2 2 ASN CB C 23 38.913 38.913 40.693 -1.780 18332 697 1 3 . 1 1 3 3 ASN N N 24 119.074 119.074 121.151 -2.077 18332 698 1 3 . 1 1 3 3 ASN C C 24 175.201 175.201 175.029 0.172 18332 699 1 3 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.437 0.172 18332 700 1 3 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.442 0.443 18332 701 1 3 . 1 1 3 3 ASN H H 24 8.546 8.546 8.747 -0.201 18332 702 1 3 . 1 1 4 4 GLU N N 25 120.681 120.681 122.895 -2.214 18332 703 1 3 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.452 0.060 18332 704 1 3 . 1 1 4 4 GLU C C 25 176.957 176.957 176.035 0.922 18332 705 1 3 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.326 0.781 18332 706 1 3 . 1 1 4 4 GLU CB C 25 30.502 30.502 30.150 0.352 18332 707 1 3 . 1 1 4 4 GLU H H 25 8.431 8.431 8.257 0.174 18332 708 1 3 . 1 1 5 5 THR N N 26 113.493 113.493 113.489 0.004 18332 709 1 3 . 1 1 5 5 THR HA H 26 4.332 4.332 4.394 -0.062 18332 710 1 3 . 1 1 5 5 THR C C 26 174.268 174.268 174.544 -0.276 18332 711 1 3 . 1 1 5 5 THR CA C 26 61.970 61.970 62.423 -0.453 18332 712 1 3 . 1 1 5 5 THR CB C 26 70.089 70.089 68.747 1.342 18332 713 1 3 . 1 1 5 5 THR H H 26 8.198 8.198 7.702 0.496 18332 714 1 3 . 1 1 6 6 SER N N 27 117.653 117.653 121.924 -4.271 18332 715 1 3 . 1 1 6 6 SER HA H 27 5.077 5.077 4.672 0.405 18332 716 1 3 . 1 1 6 6 SER C C 27 174.087 174.087 174.623 -0.536 18332 717 1 3 . 1 1 6 6 SER CA C 27 57.821 57.821 57.846 -0.025 18332 718 1 3 . 1 1 6 6 SER CB C 27 64.827 64.827 64.058 0.769 18332 719 1 3 . 1 1 6 6 SER H H 27 8.180 8.180 8.562 -0.382 18332 720 1 3 . 1 1 8 8 SER HA H 29 5.455 5.455 4.696 0.759 18332 721 1 3 . 1 1 8 8 SER C C 29 174.725 174.725 173.191 1.534 18332 722 1 3 . 1 1 8 8 SER CA C 29 57.885 57.885 58.185 -0.300 18332 723 1 3 . 1 1 8 8 SER CB C 29 63.990 63.990 63.597 0.393 18332 724 1 3 . 1 1 9 9 VAL N N 30 118.961 118.961 124.155 -5.194 18332 725 1 3 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.338 0.664 18332 726 1 3 . 1 1 9 9 VAL C C 30 175.300 175.300 174.391 0.909 18332 727 1 3 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.541 -2.712 18332 728 1 3 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.528 1.530 18332 729 1 3 . 1 1 9 9 VAL H H 30 9.435 9.435 8.410 1.025 18332 730 1 3 . 1 1 10 10 THR N N 31 116.623 116.623 123.513 -6.890 18332 731 1 3 . 1 1 10 10 THR HA H 31 4.726 4.726 4.749 -0.023 18332 732 1 3 . 1 1 10 10 THR C C 31 173.102 173.102 173.617 -0.515 18332 733 1 3 . 1 1 10 10 THR CA C 31 63.291 63.291 61.886 1.405 18332 734 1 3 . 1 1 10 10 THR CB C 31 69.490 69.490 68.648 0.842 18332 735 1 3 . 1 1 10 10 THR H H 31 8.284 8.284 8.262 0.022 18332 736 1 3 . 1 1 11 11 PHE N N 32 129.214 129.214 123.051 6.163 18332 737 1 3 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.913 -0.746 18332 738 1 3 . 1 1 11 11 PHE C C 32 172.082 172.082 172.443 -0.361 18332 739 1 3 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.000 1.403 18332 740 1 3 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.741 -0.423 18332 741 1 3 . 1 1 11 11 PHE H H 32 8.029 8.029 7.920 0.109 18332 742 1 3 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.801 -0.671 18332 743 1 3 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.367 0.518 18332 744 1 3 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.307 -0.872 18332 745 1 3 . 1 1 13 13 LYS N N 34 120.291 120.291 122.121 -1.830 18332 746 1 3 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.378 -0.206 18332 747 1 3 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.712 1.165 18332 748 1 3 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.724 -1.871 18332 749 1 3 . 1 1 13 13 LYS H H 34 7.980 7.980 8.895 -0.915 18332 750 1 3 . 1 1 14 14 CYS N N 35 116.206 116.206 117.054 -0.848 18332 751 1 3 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.900 0.181 18332 752 1 3 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.777 -2.732 18332 753 1 3 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.130 12.774 18332 754 1 3 . 1 1 14 14 CYS H H 35 8.056 8.056 7.544 0.512 18332 755 1 3 . 1 1 15 15 GLU N N 36 122.110 122.110 124.631 -2.521 18332 756 1 3 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.112 -0.095 18332 757 1 3 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.766 0.611 18332 758 1 3 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.818 0.034 18332 759 1 3 . 1 1 15 15 GLU H H 36 8.949 8.949 8.706 0.243 18332 760 1 3 . 1 1 16 16 ASP N N 37 115.460 115.460 118.653 -3.193 18332 761 1 3 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.713 -0.127 18332 762 1 3 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.136 0.811 18332 763 1 3 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.233 -1.182 18332 764 1 3 . 1 1 16 16 ASP H H 37 8.947 8.947 8.198 0.749 18332 765 1 3 . 1 1 17 17 LEU N N 38 119.514 119.514 121.670 -2.156 18332 766 1 3 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.260 0.290 18332 767 1 3 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.425 -0.625 18332 768 1 3 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.745 0.546 18332 769 1 3 . 1 1 17 17 LEU H H 38 7.468 7.468 7.549 -0.081 18332 770 1 3 . 1 1 18 18 ASP N N 39 118.819 118.819 121.069 -2.250 18332 771 1 3 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.828 0.003 18332 772 1 3 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.134 -1.873 18332 773 1 3 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.994 -2.131 18332 774 1 3 . 1 1 18 18 ASP H H 39 7.645 7.645 8.133 -0.488 18332 775 1 3 . 1 1 19 19 ALA N N 40 120.945 120.945 122.094 -1.149 18332 776 1 3 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.350 -0.148 18332 777 1 3 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.111 0.579 18332 778 1 3 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.700 -0.383 18332 779 1 3 . 1 1 19 19 ALA H H 40 8.457 8.457 8.622 -0.165 18332 780 1 3 . 1 1 20 20 ALA N N 41 117.582 117.582 120.425 -2.843 18332 781 1 3 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.044 -0.123 18332 782 1 3 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.830 0.212 18332 783 1 3 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.129 -0.356 18332 784 1 3 . 1 1 20 20 ALA H H 41 7.944 7.944 8.270 -0.326 18332 785 1 3 . 1 1 21 21 GLY N N 42 109.614 109.614 107.205 2.409 18332 786 1 3 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.560 0.509 18332 787 1 3 . 1 1 21 21 GLY H H 42 8.278 8.278 7.541 0.737 18332 788 1 3 . 1 1 22 22 ILE N N 43 126.734 126.734 123.639 3.095 18332 789 1 3 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.424 0.307 18332 790 1 3 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.402 -1.788 18332 791 1 3 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.803 -0.963 18332 792 1 3 . 1 1 22 22 ILE H H 43 8.631 8.631 8.171 0.460 18332 793 1 3 . 1 1 23 23 ALA N N 44 123.871 123.871 121.196 2.675 18332 794 1 3 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.875 -0.199 18332 795 1 3 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.480 0.307 18332 796 1 3 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.756 0.951 18332 797 1 3 . 1 1 23 23 ALA H H 44 8.347 8.347 8.016 0.331 18332 798 1 3 . 1 1 24 24 ALA N N 45 117.860 117.860 119.991 -2.131 18332 799 1 3 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.032 0.015 18332 800 1 3 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.806 0.262 18332 801 1 3 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.035 0.142 18332 802 1 3 . 1 1 24 24 ALA H H 45 7.593 7.593 7.692 -0.099 18332 803 1 3 . 1 1 25 25 SER N N 46 115.177 115.177 114.807 0.370 18332 804 1 3 . 1 1 25 25 SER HA H 46 4.103 4.103 4.199 -0.096 18332 805 1 3 . 1 1 25 25 SER CA C 46 62.044 62.044 61.375 0.669 18332 806 1 3 . 1 1 25 25 SER CB C 46 63.061 63.061 63.160 -0.099 18332 807 1 3 . 1 1 25 25 SER H H 46 8.086 8.086 7.916 0.170 18332 808 1 3 . 1 1 26 26 VAL N N 47 123.762 123.762 122.355 1.407 18332 809 1 3 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.512 0.319 18332 810 1 3 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.894 0.507 18332 811 1 3 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.706 0.069 18332 812 1 3 . 1 1 26 26 VAL H H 47 8.733 8.733 8.487 0.246 18332 813 1 3 . 1 1 27 27 LYS N N 48 118.412 118.412 119.253 -0.841 18332 814 1 3 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.007 -0.278 18332 815 1 3 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.065 1.177 18332 816 1 3 . 1 1 27 27 LYS CB C 48 32.696 32.696 31.955 0.741 18332 817 1 3 . 1 1 27 27 LYS H H 48 7.931 7.931 8.182 -0.251 18332 818 1 3 . 1 1 28 28 ARG N N 49 116.894 116.894 119.025 -2.131 18332 819 1 3 . 1 1 28 28 ARG HA H 49 4.123 4.123 3.922 0.201 18332 820 1 3 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.318 0.096 18332 821 1 3 . 1 1 28 28 ARG CB C 49 30.338 30.338 30.075 0.263 18332 822 1 3 . 1 1 28 28 ARG H H 49 7.941 7.941 8.083 -0.142 18332 823 1 3 . 1 1 29 29 ASP N N 50 119.598 119.598 119.305 0.293 18332 824 1 3 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.349 -0.188 18332 825 1 3 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.038 1.543 18332 826 1 3 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.393 3.376 18332 827 1 3 . 1 1 29 29 ASP H H 50 8.250 8.250 8.005 0.245 18332 828 1 3 . 1 1 30 30 TYR N N 51 119.757 119.757 116.975 2.782 18332 829 1 3 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.649 1.966 18332 830 1 3 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.509 0.159 18332 831 1 3 . 1 1 30 30 TYR H H 51 8.680 8.680 7.432 1.248 18332 832 1 3 . 1 1 31 31 GLN N N 52 115.572 115.572 120.507 -4.935 18332 833 1 3 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.979 0.147 18332 834 1 3 . 1 1 31 31 GLN C C 52 178.235 178.235 177.846 0.389 18332 835 1 3 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.814 0.442 18332 836 1 3 . 1 1 31 31 GLN H H 52 8.287 8.287 8.420 -0.133 18332 837 1 3 . 1 1 32 32 GLN N N 53 114.416 114.416 117.880 -3.464 18332 838 1 3 . 1 1 32 32 GLN C C 53 177.224 177.224 177.322 -0.098 18332 839 1 3 . 1 1 32 32 GLN CA C 53 57.673 57.673 56.687 0.986 18332 840 1 3 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.758 0.667 18332 841 1 3 . 1 1 32 32 GLN H H 53 8.848 8.848 8.160 0.688 18332 842 1 3 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.956 0.283 18332 843 1 3 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.570 0.142 18332 844 1 3 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.522 0.730 18332 845 1 3 . 1 1 46 46 GLY N N 67 108.542 108.542 105.867 2.675 18332 846 1 3 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.785 1.125 18332 847 1 3 . 1 1 46 46 GLY H H 67 8.027 8.027 7.623 0.404 18332 848 1 3 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.785 -0.656 18332 849 1 3 . 1 1 50 50 PRO C C 71 176.009 176.009 176.595 -0.586 18332 850 1 3 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.616 0.273 18332 851 1 3 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.576 0.193 18332 852 1 3 . 1 1 51 51 VAL N N 72 123.129 123.129 124.670 -1.541 18332 853 1 3 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.283 -0.117 18332 854 1 3 . 1 1 51 51 VAL C C 72 174.364 174.364 175.242 -0.878 18332 855 1 3 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.359 1.435 18332 856 1 3 . 1 1 51 51 VAL CB C 72 32.947 32.947 33.756 -0.809 18332 857 1 3 . 1 1 51 51 VAL H H 72 8.537 8.537 8.167 0.370 18332 858 1 3 . 1 1 52 52 ALA N N 73 128.689 128.689 131.653 -2.964 18332 859 1 3 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.293 0.144 18332 860 1 3 . 1 1 52 52 ALA C C 73 176.104 176.104 176.956 -0.852 18332 861 1 3 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.164 -0.857 18332 862 1 3 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.632 1.040 18332 863 1 3 . 1 1 52 52 ALA H H 73 8.272 8.272 8.638 -0.366 18332 864 1 3 . 1 1 53 53 TRP N N 74 122.550 122.550 121.480 1.070 18332 865 1 3 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.026 -0.136 18332 866 1 3 . 1 1 53 53 TRP C C 74 174.515 174.515 173.582 0.933 18332 867 1 3 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.229 1.654 18332 868 1 3 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.148 0.972 18332 869 1 3 . 1 1 53 53 TRP H H 74 9.301 9.301 9.062 0.239 18332 870 1 3 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.238 0.186 18332 871 1 3 . 1 1 54 54 VAL C C 75 174.906 174.906 174.951 -0.045 18332 872 1 3 . 1 1 54 54 VAL CA C 75 60.326 60.326 60.386 -0.060 18332 873 1 3 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.091 0.894 18332 874 1 3 . 1 1 55 55 SER N N 76 121.442 121.442 122.339 -0.897 18332 875 1 3 . 1 1 55 55 SER HA H 76 4.427 4.427 4.547 -0.120 18332 876 1 3 . 1 1 55 55 SER CA C 76 55.979 55.979 56.820 -0.841 18332 877 1 3 . 1 1 55 55 SER CB C 76 62.223 62.223 63.545 -1.322 18332 878 1 3 . 1 1 55 55 SER H H 76 7.855 7.855 8.272 -0.417 18332 879 1 3 . 1 1 56 56 LEU N N 77 129.932 129.932 130.010 -0.078 18332 880 1 3 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.116 -0.287 18332 881 1 3 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.111 0.146 18332 882 1 3 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.533 0.311 18332 883 1 3 . 1 1 56 56 LEU H H 77 8.256 8.256 9.151 -0.895 18332 884 1 3 . 1 1 57 57 GLN N N 78 115.179 115.179 117.577 -2.398 18332 885 1 3 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.157 0.029 18332 886 1 3 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.336 -0.606 18332 887 1 3 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.371 -0.215 18332 888 1 3 . 1 1 57 57 GLN H H 78 8.614 8.614 8.529 0.085 18332 889 1 3 . 1 1 58 58 ASP N N 79 116.803 116.803 116.735 0.068 18332 890 1 3 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.723 0.178 18332 891 1 3 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.110 1.151 18332 892 1 3 . 1 1 58 58 ASP CB C 79 43.008 43.008 41.689 1.319 18332 893 1 3 . 1 1 58 58 ASP H H 79 7.486 7.486 7.713 -0.227 18332 894 1 3 . 1 1 59 59 ILE N N 80 121.887 121.887 121.472 0.415 18332 895 1 3 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.966 0.378 18332 896 1 3 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.924 1.473 18332 897 1 3 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.129 2.667 18332 898 1 3 . 1 1 59 59 ILE H H 80 7.278 7.278 7.578 -0.300 18332 899 1 3 . 1 1 60 60 GLN N N 81 126.140 126.140 127.773 -1.633 18332 900 1 3 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.859 0.124 18332 901 1 3 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.263 -0.098 18332 902 1 3 . 1 1 60 60 GLN CB C 81 32.639 32.639 33.122 -0.483 18332 903 1 3 . 1 1 60 60 GLN H H 81 8.318 8.318 8.185 0.133 18332 904 1 3 . 1 1 61 61 GLY N N 82 111.215 111.215 107.560 3.655 18332 905 1 3 . 1 1 61 61 GLY CA C 82 45.844 45.844 45.014 0.830 18332 906 1 3 . 1 1 61 61 GLY H H 82 8.484 8.484 8.158 0.326 18332 907 1 3 . 1 1 62 62 LYS N N 83 119.467 119.467 120.784 -1.317 18332 908 1 3 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.537 -0.551 18332 909 1 3 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.956 1.292 18332 910 1 3 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.320 -0.819 18332 911 1 3 . 1 1 62 62 LYS H H 83 7.669 7.669 8.276 -0.607 18332 912 1 3 . 1 1 63 63 ASP N N 84 124.240 124.240 123.632 0.608 18332 913 1 3 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.226 -0.045 18332 914 1 3 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.834 -0.805 18332 915 1 3 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.336 -1.078 18332 916 1 3 . 1 1 63 63 ASP H H 84 9.052 9.052 9.009 0.043 18332 917 1 3 . 1 1 64 64 ASP N N 85 110.367 110.367 116.226 -5.859 18332 918 1 3 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.528 -0.288 18332 919 1 3 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.792 2.323 18332 920 1 3 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.592 -2.123 18332 921 1 3 . 1 1 64 64 ASP H H 85 8.261 8.261 8.400 -0.139 18332 922 1 3 . 1 1 65 65 LYS N N 86 119.587 119.587 121.639 -2.052 18332 923 1 3 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.650 -0.298 18332 924 1 3 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.135 0.083 18332 925 1 3 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.110 0.308 18332 926 1 3 . 1 1 65 65 LYS H H 86 7.460 7.460 7.889 -0.429 18332 927 1 3 . 1 1 66 66 TRP N N 87 121.490 121.490 124.318 -2.828 18332 928 1 3 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.298 0.009 18332 929 1 3 . 1 1 66 66 TRP C C 87 175.839 175.839 175.943 -0.104 18332 930 1 3 . 1 1 66 66 TRP CA C 87 55.834 55.834 55.980 -0.146 18332 931 1 3 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.338 0.879 18332 932 1 3 . 1 1 66 66 TRP H H 87 8.903 8.903 9.173 -0.270 18332 933 1 3 . 1 1 67 67 SER N N 88 118.488 118.488 116.088 2.400 18332 934 1 3 . 1 1 67 67 SER HA H 88 5.236 5.236 5.604 -0.368 18332 935 1 3 . 1 1 67 67 SER CA C 88 57.197 57.197 56.769 0.428 18332 936 1 3 . 1 1 67 67 SER CB C 88 63.945 63.945 65.002 -1.058 18332 937 1 3 . 1 1 67 67 SER H H 88 9.382 9.382 9.372 0.010 18332 938 1 3 . 1 1 68 68 VAL N N 89 127.693 127.693 127.698 -0.005 18332 939 1 3 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.378 0.242 18332 940 1 3 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.722 -0.476 18332 941 1 3 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.020 3.629 18332 942 1 3 . 1 1 68 68 VAL H H 89 9.360 9.360 8.887 0.473 18332 943 1 3 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.385 -0.308 18332 944 1 3 . 1 1 69 69 PRO C C 90 174.726 174.726 176.181 -1.455 18332 945 1 3 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.361 -0.394 18332 946 1 3 . 1 1 69 69 PRO CB C 90 31.095 31.095 32.099 -1.004 18332 947 1 3 . 1 1 70 70 LEU N N 91 126.522 126.522 118.889 7.633 18332 948 1 3 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.629 0.189 18332 949 1 3 . 1 1 70 70 LEU C C 91 173.906 173.906 175.880 -1.974 18332 950 1 3 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.433 -0.455 18332 951 1 3 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.057 5.329 18332 952 1 3 . 1 1 70 70 LEU H H 91 8.767 8.767 8.240 0.527 18332 953 1 3 . 1 1 71 71 THR HA H 92 5.105 5.105 4.416 0.689 18332 954 1 3 . 1 1 71 71 THR H H 92 9.034 9.034 8.172 0.862 18332 955 1 3 . 1 1 72 72 VAL HA H 93 4.532 4.532 5.071 -0.539 18332 956 1 3 . 1 1 72 72 VAL CA C 93 61.333 61.333 59.383 1.950 18332 957 1 3 . 1 1 72 72 VAL CB C 93 33.826 33.826 35.615 -1.789 18332 958 1 3 . 1 1 73 73 ARG N N 94 126.565 126.565 126.917 -0.352 18332 959 1 3 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.623 0.277 18332 960 1 3 . 1 1 73 73 ARG CA C 94 55.931 55.931 55.540 0.391 18332 961 1 3 . 1 1 73 73 ARG CB C 94 31.104 31.104 30.502 0.602 18332 962 1 3 . 1 1 73 73 ARG H H 94 8.833 8.833 8.957 -0.124 18332 963 1 3 . 1 1 74 74 GLY N N 95 112.938 112.938 111.694 1.244 18332 964 1 3 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.513 -0.059 18332 965 1 3 . 1 1 74 74 GLY H H 95 8.562 8.562 8.304 0.258 18332 966 1 3 . 1 1 75 75 LYS N N 96 119.229 119.229 121.628 -2.399 18332 967 1 3 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.442 -0.199 18332 968 1 3 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.234 2.061 18332 969 1 3 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.788 -0.191 18332 970 1 3 . 1 1 75 75 LYS H H 96 8.074 8.074 8.456 -0.382 18332 971 1 3 . 1 1 76 76 SER N N 97 111.880 111.880 115.068 -3.188 18332 972 1 3 . 1 1 76 76 SER HA H 97 4.625 4.625 4.363 0.262 18332 973 1 3 . 1 1 76 76 SER CA C 97 58.593 58.593 58.511 0.082 18332 974 1 3 . 1 1 76 76 SER CB C 97 64.106 64.106 63.521 0.585 18332 975 1 3 . 1 1 76 76 SER H H 97 8.828 8.828 8.022 0.806 18332 976 1 3 . 1 1 77 77 ALA N N 98 122.995 122.995 124.235 -1.240 18332 977 1 3 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.500 -0.379 18332 978 1 3 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.691 -0.473 18332 979 1 3 . 1 1 77 77 ALA CB C 98 21.866 21.866 19.694 2.172 18332 980 1 3 . 1 1 77 77 ALA H H 98 7.341 7.341 7.387 -0.046 18332 981 1 3 . 1 1 78 78 ASP N N 99 115.649 115.649 119.998 -4.349 18332 982 1 3 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.834 0.601 18332 983 1 3 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.644 -1.500 18332 984 1 3 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.338 0.054 18332 985 1 3 . 1 1 78 78 ASP H H 99 8.206 8.206 8.368 -0.162 18332 986 1 3 . 1 1 79 79 ILE N N 100 120.032 120.032 118.819 1.213 18332 987 1 3 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.757 -0.580 18332 988 1 3 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.530 0.030 18332 989 1 3 . 1 1 79 79 ILE CB C 100 41.095 41.095 41.084 0.011 18332 990 1 3 . 1 1 79 79 ILE H H 100 9.039 9.039 8.340 0.699 18332 991 1 3 . 1 1 83 83 VAL HA H 104 4.779 4.779 5.108 -0.329 18332 992 1 3 . 1 1 83 83 VAL CA C 104 61.192 61.192 60.810 0.382 18332 993 1 3 . 1 1 83 83 VAL CB C 104 31.896 31.896 35.373 -3.477 18332 994 1 3 . 1 1 84 84 SER N N 105 124.376 124.376 122.759 1.617 18332 995 1 3 . 1 1 84 84 SER HA H 105 5.393 5.393 5.364 0.029 18332 996 1 3 . 1 1 84 84 SER CA C 105 56.419 56.419 57.562 -1.143 18332 997 1 3 . 1 1 84 84 SER CB C 105 63.496 63.496 63.389 0.107 18332 998 1 3 . 1 1 84 84 SER H H 105 8.973 8.973 9.285 -0.312 18332 999 1 3 . 1 1 85 85 VAL N N 106 127.349 127.349 128.419 -1.070 18332 1000 1 3 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.283 -0.193 18332 1001 1 3 . 1 1 85 85 VAL CA C 106 61.843 61.843 62.394 -0.551 18332 1002 1 3 . 1 1 85 85 VAL CB C 106 34.995 34.995 32.926 2.069 18332 1003 1 3 . 1 1 85 85 VAL H H 106 9.254 9.254 9.284 -0.030 18332 1004 1 3 . 1 1 86 86 ASP N N 107 126.522 126.522 128.768 -2.246 18332 1005 1 3 . 1 1 86 86 ASP HA H 107 5.149 5.149 4.950 0.199 18332 1006 1 3 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.846 -1.319 18332 1007 1 3 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.293 -0.599 18332 1008 1 3 . 1 1 86 86 ASP H H 107 8.877 8.877 8.738 0.139 18332 1009 1 3 . 1 1 87 87 CYS N N 108 120.863 120.863 125.859 -4.996 18332 1010 1 3 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.314 0.514 18332 1011 1 3 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.059 -3.989 18332 1012 1 3 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.944 13.050 18332 1013 1 3 . 1 1 87 87 CYS H H 108 8.989 8.989 9.179 -0.190 18332 1014 1 3 . 1 1 88 88 LYS N N 109 118.800 118.800 120.047 -1.247 18332 1015 1 3 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.187 0.197 18332 1016 1 3 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.531 -0.113 18332 1017 1 3 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.885 0.740 18332 1018 1 3 . 1 1 88 88 LYS H H 109 8.374 8.374 9.203 -0.829 18332 1019 1 3 . 1 1 89 89 ALA N N 110 119.495 119.495 118.936 0.559 18332 1020 1 3 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.442 -0.157 18332 1021 1 3 . 1 1 89 89 ALA CA C 110 52.221 52.221 51.941 0.280 18332 1022 1 3 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.828 0.009 18332 1023 1 3 . 1 1 89 89 ALA H H 110 7.777 7.777 7.709 0.068 18332 1024 1 3 . 1 1 90 90 GLY N N 111 107.111 107.111 106.504 0.607 18332 1025 1 3 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.118 2.627 18332 1026 1 3 . 1 1 90 90 GLY H H 111 8.084 8.084 7.621 0.463 18332 1027 1 3 . 1 1 91 91 MET N N 112 118.682 118.682 118.007 0.675 18332 1028 1 3 . 1 1 91 91 MET HA H 112 5.426 5.426 4.690 0.736 18332 1029 1 3 . 1 1 91 91 MET CA C 112 53.755 53.755 54.151 -0.396 18332 1030 1 3 . 1 1 91 91 MET CB C 112 37.293 37.293 36.712 0.581 18332 1031 1 3 . 1 1 91 91 MET H H 112 7.731 7.731 7.808 -0.077 18332 1032 1 3 . 1 1 92 92 ALA N N 113 123.295 123.295 121.721 1.574 18332 1033 1 3 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.362 -0.065 18332 1034 1 3 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.688 -1.381 18332 1035 1 3 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.522 1.820 18332 1036 1 3 . 1 1 92 92 ALA H H 113 9.225 9.225 8.336 0.889 18332 1037 1 3 . 1 1 93 93 GLU N N 114 120.553 120.553 125.143 -4.590 18332 1038 1 3 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.767 0.581 18332 1039 1 3 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.490 0.230 18332 1040 1 3 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.892 0.638 18332 1041 1 3 . 1 1 93 93 GLU H H 114 8.840 8.840 8.596 0.244 18332 1042 1 4 . 1 1 2 2 ASN CA C 23 53.576 53.576 53.592 -0.016 18332 1043 1 4 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.387 0.526 18332 1044 1 4 . 1 1 3 3 ASN N N 24 119.074 119.074 119.133 -0.059 18332 1045 1 4 . 1 1 3 3 ASN C C 24 175.201 175.201 173.872 1.329 18332 1046 1 4 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.349 0.260 18332 1047 1 4 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.464 0.421 18332 1048 1 4 . 1 1 3 3 ASN H H 24 8.546 8.546 8.512 0.034 18332 1049 1 4 . 1 1 4 4 GLU N N 25 120.681 120.681 120.908 -0.227 18332 1050 1 4 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.414 0.098 18332 1051 1 4 . 1 1 4 4 GLU C C 25 176.957 176.957 176.529 0.428 18332 1052 1 4 . 1 1 4 4 GLU CA C 25 57.107 57.107 55.630 1.477 18332 1053 1 4 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.932 0.570 18332 1054 1 4 . 1 1 4 4 GLU H H 25 8.431 8.431 8.285 0.146 18332 1055 1 4 . 1 1 5 5 THR N N 26 113.493 113.493 116.548 -3.055 18332 1056 1 4 . 1 1 5 5 THR HA H 26 4.332 4.332 4.551 -0.219 18332 1057 1 4 . 1 1 5 5 THR C C 26 174.268 174.268 174.461 -0.193 18332 1058 1 4 . 1 1 5 5 THR CA C 26 61.970 61.970 61.406 0.564 18332 1059 1 4 . 1 1 5 5 THR CB C 26 70.089 70.089 69.023 1.066 18332 1060 1 4 . 1 1 5 5 THR H H 26 8.198 8.198 8.420 -0.222 18332 1061 1 4 . 1 1 6 6 SER N N 27 117.653 117.653 121.008 -3.355 18332 1062 1 4 . 1 1 6 6 SER HA H 27 5.077 5.077 4.606 0.471 18332 1063 1 4 . 1 1 6 6 SER C C 27 174.087 174.087 174.813 -0.726 18332 1064 1 4 . 1 1 6 6 SER CA C 27 57.821 57.821 58.324 -0.503 18332 1065 1 4 . 1 1 6 6 SER CB C 27 64.827 64.827 63.769 1.058 18332 1066 1 4 . 1 1 6 6 SER H H 27 8.180 8.180 8.667 -0.487 18332 1067 1 4 . 1 1 8 8 SER HA H 29 5.455 5.455 4.612 0.843 18332 1068 1 4 . 1 1 8 8 SER C C 29 174.725 174.725 173.752 0.973 18332 1069 1 4 . 1 1 8 8 SER CA C 29 57.885 57.885 57.934 -0.049 18332 1070 1 4 . 1 1 8 8 SER CB C 29 63.990 63.990 62.873 1.117 18332 1071 1 4 . 1 1 9 9 VAL N N 30 118.961 118.961 124.545 -5.584 18332 1072 1 4 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.449 0.553 18332 1073 1 4 . 1 1 9 9 VAL C C 30 175.300 175.300 175.251 0.049 18332 1074 1 4 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.544 -2.716 18332 1075 1 4 . 1 1 9 9 VAL CB C 30 36.058 36.058 33.725 2.333 18332 1076 1 4 . 1 1 9 9 VAL H H 30 9.435 9.435 8.208 1.227 18332 1077 1 4 . 1 1 10 10 THR N N 31 116.623 116.623 120.969 -4.346 18332 1078 1 4 . 1 1 10 10 THR HA H 31 4.726 4.726 4.540 0.186 18332 1079 1 4 . 1 1 10 10 THR C C 31 173.102 173.102 174.101 -0.999 18332 1080 1 4 . 1 1 10 10 THR CA C 31 63.291 63.291 61.471 1.820 18332 1081 1 4 . 1 1 10 10 THR CB C 31 69.490 69.490 68.706 0.784 18332 1082 1 4 . 1 1 10 10 THR H H 31 8.284 8.284 8.442 -0.158 18332 1083 1 4 . 1 1 11 11 PHE N N 32 129.214 129.214 124.726 4.488 18332 1084 1 4 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.982 -0.815 18332 1085 1 4 . 1 1 11 11 PHE C C 32 172.082 172.082 172.891 -0.809 18332 1086 1 4 . 1 1 11 11 PHE CA C 32 55.403 55.403 53.983 1.420 18332 1087 1 4 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.785 -0.467 18332 1088 1 4 . 1 1 11 11 PHE H H 32 8.029 8.029 7.829 0.200 18332 1089 1 4 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.784 -0.654 18332 1090 1 4 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.521 0.364 18332 1091 1 4 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.205 -0.770 18332 1092 1 4 . 1 1 13 13 LYS N N 34 120.291 120.291 122.585 -2.294 18332 1093 1 4 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.377 -0.204 18332 1094 1 4 . 1 1 13 13 LYS CA C 34 58.877 58.877 58.161 0.716 18332 1095 1 4 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.847 -1.995 18332 1096 1 4 . 1 1 13 13 LYS H H 34 7.980 7.980 8.597 -0.617 18332 1097 1 4 . 1 1 14 14 CYS N N 35 116.206 116.206 115.974 0.232 18332 1098 1 4 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.896 0.185 18332 1099 1 4 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.868 -2.823 18332 1100 1 4 . 1 1 14 14 CYS CB C 35 40.904 40.904 27.705 13.199 18332 1101 1 4 . 1 1 14 14 CYS H H 35 8.056 8.056 8.283 -0.227 18332 1102 1 4 . 1 1 15 15 GLU N N 36 122.110 122.110 124.242 -2.132 18332 1103 1 4 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.187 -0.170 18332 1104 1 4 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.702 0.675 18332 1105 1 4 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.744 0.108 18332 1106 1 4 . 1 1 15 15 GLU H H 36 8.949 8.949 8.719 0.230 18332 1107 1 4 . 1 1 16 16 ASP N N 37 115.460 115.460 118.752 -3.292 18332 1108 1 4 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.729 -0.143 18332 1109 1 4 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.225 0.722 18332 1110 1 4 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.334 -1.283 18332 1111 1 4 . 1 1 16 16 ASP H H 37 8.947 8.947 8.326 0.621 18332 1112 1 4 . 1 1 17 17 LEU N N 38 119.514 119.514 122.095 -2.581 18332 1113 1 4 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.320 0.230 18332 1114 1 4 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.359 -0.559 18332 1115 1 4 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.658 0.633 18332 1116 1 4 . 1 1 17 17 LEU H H 38 7.468 7.468 7.548 -0.080 18332 1117 1 4 . 1 1 18 18 ASP N N 39 118.819 118.819 121.349 -2.530 18332 1118 1 4 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.829 0.002 18332 1119 1 4 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.076 -1.815 18332 1120 1 4 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.557 -1.694 18332 1121 1 4 . 1 1 18 18 ASP H H 39 7.645 7.645 8.096 -0.451 18332 1122 1 4 . 1 1 19 19 ALA N N 40 120.945 120.945 122.691 -1.746 18332 1123 1 4 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.309 -0.107 18332 1124 1 4 . 1 1 19 19 ALA CA C 40 55.690 55.690 54.968 0.722 18332 1125 1 4 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.405 -0.088 18332 1126 1 4 . 1 1 19 19 ALA H H 40 8.457 8.457 8.481 -0.024 18332 1127 1 4 . 1 1 20 20 ALA N N 41 117.582 117.582 120.283 -2.701 18332 1128 1 4 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.100 -0.179 18332 1129 1 4 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.924 0.118 18332 1130 1 4 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.057 -0.284 18332 1131 1 4 . 1 1 20 20 ALA H H 41 7.944 7.944 8.383 -0.439 18332 1132 1 4 . 1 1 21 21 GLY N N 42 109.614 109.614 107.166 2.448 18332 1133 1 4 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.527 0.542 18332 1134 1 4 . 1 1 21 21 GLY H H 42 8.278 8.278 7.569 0.709 18332 1135 1 4 . 1 1 22 22 ILE N N 43 126.734 126.734 123.845 2.889 18332 1136 1 4 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.494 0.237 18332 1137 1 4 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.406 -1.792 18332 1138 1 4 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.906 -1.066 18332 1139 1 4 . 1 1 22 22 ILE H H 43 8.631 8.631 8.113 0.518 18332 1140 1 4 . 1 1 23 23 ALA N N 44 123.871 123.871 122.227 1.644 18332 1141 1 4 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.828 -0.152 18332 1142 1 4 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.713 0.075 18332 1143 1 4 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.910 0.797 18332 1144 1 4 . 1 1 23 23 ALA H H 44 8.347 8.347 7.996 0.351 18332 1145 1 4 . 1 1 24 24 ALA N N 45 117.860 117.860 120.123 -2.263 18332 1146 1 4 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.110 -0.063 18332 1147 1 4 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.896 0.172 18332 1148 1 4 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.138 0.039 18332 1149 1 4 . 1 1 24 24 ALA H H 45 7.593 7.593 7.448 0.145 18332 1150 1 4 . 1 1 25 25 SER N N 46 115.177 115.177 114.957 0.220 18332 1151 1 4 . 1 1 25 25 SER HA H 46 4.103 4.103 4.184 -0.081 18332 1152 1 4 . 1 1 25 25 SER CA C 46 62.044 62.044 61.665 0.379 18332 1153 1 4 . 1 1 25 25 SER CB C 46 63.061 63.061 63.162 -0.101 18332 1154 1 4 . 1 1 25 25 SER H H 46 8.086 8.086 7.915 0.171 18332 1155 1 4 . 1 1 26 26 VAL N N 47 123.762 123.762 121.982 1.780 18332 1156 1 4 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.465 0.366 18332 1157 1 4 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.684 0.717 18332 1158 1 4 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.576 0.199 18332 1159 1 4 . 1 1 26 26 VAL H H 47 8.733 8.733 8.535 0.198 18332 1160 1 4 . 1 1 27 27 LYS N N 48 118.412 118.412 120.062 -1.650 18332 1161 1 4 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.091 -0.362 18332 1162 1 4 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.438 0.804 18332 1163 1 4 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.186 0.510 18332 1164 1 4 . 1 1 27 27 LYS H H 48 7.931 7.931 8.306 -0.375 18332 1165 1 4 . 1 1 28 28 ARG N N 49 116.894 116.894 119.112 -2.218 18332 1166 1 4 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.000 0.123 18332 1167 1 4 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.533 -0.119 18332 1168 1 4 . 1 1 28 28 ARG CB C 49 30.338 30.338 30.036 0.302 18332 1169 1 4 . 1 1 28 28 ARG H H 49 7.941 7.941 8.040 -0.099 18332 1170 1 4 . 1 1 29 29 ASP N N 50 119.598 119.598 118.983 0.615 18332 1171 1 4 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.389 -0.228 18332 1172 1 4 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.962 0.619 18332 1173 1 4 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.626 3.143 18332 1174 1 4 . 1 1 29 29 ASP H H 50 8.250 8.250 8.054 0.196 18332 1175 1 4 . 1 1 30 30 TYR N N 51 119.757 119.757 116.959 2.798 18332 1176 1 4 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.543 2.072 18332 1177 1 4 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.295 0.373 18332 1178 1 4 . 1 1 30 30 TYR H H 51 8.680 8.680 7.364 1.316 18332 1179 1 4 . 1 1 31 31 GLN N N 52 115.572 115.572 118.771 -3.199 18332 1180 1 4 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.967 0.159 18332 1181 1 4 . 1 1 31 31 GLN C C 52 178.235 178.235 177.921 0.314 18332 1182 1 4 . 1 1 31 31 GLN CA C 52 59.256 59.256 59.070 0.186 18332 1183 1 4 . 1 1 31 31 GLN H H 52 8.287 8.287 8.141 0.146 18332 1184 1 4 . 1 1 32 32 GLN N N 53 114.416 114.416 114.708 -0.292 18332 1185 1 4 . 1 1 32 32 GLN C C 53 177.224 177.224 176.334 0.890 18332 1186 1 4 . 1 1 32 32 GLN CA C 53 57.673 57.673 56.496 1.177 18332 1187 1 4 . 1 1 32 32 GLN CB C 53 29.425 29.425 29.055 0.370 18332 1188 1 4 . 1 1 32 32 GLN H H 53 8.848 8.848 7.923 0.925 18332 1189 1 4 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.760 0.479 18332 1190 1 4 . 1 1 45 45 VAL CA C 66 63.712 63.712 64.529 -0.817 18332 1191 1 4 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.112 1.140 18332 1192 1 4 . 1 1 46 46 GLY N N 67 108.542 108.542 108.404 0.138 18332 1193 1 4 . 1 1 46 46 GLY CA C 67 45.910 45.910 45.533 0.377 18332 1194 1 4 . 1 1 46 46 GLY H H 67 8.027 8.027 8.233 -0.206 18332 1195 1 4 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.336 -0.207 18332 1196 1 4 . 1 1 50 50 PRO C C 71 176.009 176.009 176.145 -0.136 18332 1197 1 4 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.845 0.044 18332 1198 1 4 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.107 0.662 18332 1199 1 4 . 1 1 51 51 VAL N N 72 123.129 123.129 123.848 -0.719 18332 1200 1 4 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.143 0.023 18332 1201 1 4 . 1 1 51 51 VAL C C 72 174.364 174.364 175.383 -1.019 18332 1202 1 4 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.557 1.237 18332 1203 1 4 . 1 1 51 51 VAL CB C 72 32.947 32.947 31.321 1.626 18332 1204 1 4 . 1 1 51 51 VAL H H 72 8.537 8.537 8.483 0.054 18332 1205 1 4 . 1 1 52 52 ALA N N 73 128.689 128.689 132.235 -3.546 18332 1206 1 4 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.088 0.349 18332 1207 1 4 . 1 1 52 52 ALA C C 73 176.104 176.104 176.728 -0.624 18332 1208 1 4 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.246 -0.939 18332 1209 1 4 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.342 1.330 18332 1210 1 4 . 1 1 52 52 ALA H H 73 8.272 8.272 8.585 -0.313 18332 1211 1 4 . 1 1 53 53 TRP N N 74 122.550 122.550 123.492 -0.942 18332 1212 1 4 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.106 -0.216 18332 1213 1 4 . 1 1 53 53 TRP C C 74 174.515 174.515 173.534 0.981 18332 1214 1 4 . 1 1 53 53 TRP CA C 74 56.883 56.883 54.619 2.264 18332 1215 1 4 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.592 0.528 18332 1216 1 4 . 1 1 53 53 TRP H H 74 9.301 9.301 9.030 0.271 18332 1217 1 4 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.280 0.144 18332 1218 1 4 . 1 1 54 54 VAL C C 75 174.906 174.906 174.879 0.027 18332 1219 1 4 . 1 1 54 54 VAL CA C 75 60.326 60.326 60.043 0.283 18332 1220 1 4 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.705 0.280 18332 1221 1 4 . 1 1 55 55 SER N N 76 121.442 121.442 121.249 0.193 18332 1222 1 4 . 1 1 55 55 SER HA H 76 4.427 4.427 4.657 -0.230 18332 1223 1 4 . 1 1 55 55 SER CA C 76 55.979 55.979 56.401 -0.422 18332 1224 1 4 . 1 1 55 55 SER CB C 76 62.223 62.223 63.657 -1.433 18332 1225 1 4 . 1 1 55 55 SER H H 76 7.855 7.855 8.563 -0.708 18332 1226 1 4 . 1 1 56 56 LEU N N 77 129.932 129.932 129.703 0.229 18332 1227 1 4 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.155 -0.326 18332 1228 1 4 . 1 1 56 56 LEU CA C 77 58.257 58.257 57.893 0.364 18332 1229 1 4 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.575 0.269 18332 1230 1 4 . 1 1 56 56 LEU H H 77 8.256 8.256 9.122 -0.866 18332 1231 1 4 . 1 1 57 57 GLN N N 78 115.179 115.179 117.510 -2.331 18332 1232 1 4 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.173 0.013 18332 1233 1 4 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.209 -0.479 18332 1234 1 4 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.478 -0.322 18332 1235 1 4 . 1 1 57 57 GLN H H 78 8.614 8.614 8.489 0.125 18332 1236 1 4 . 1 1 58 58 ASP N N 79 116.803 116.803 116.613 0.190 18332 1237 1 4 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.759 0.142 18332 1238 1 4 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.742 0.519 18332 1239 1 4 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.514 0.494 18332 1240 1 4 . 1 1 58 58 ASP H H 79 7.486 7.486 7.723 -0.237 18332 1241 1 4 . 1 1 59 59 ILE N N 80 121.887 121.887 121.524 0.363 18332 1242 1 4 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.942 0.402 18332 1243 1 4 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.697 1.700 18332 1244 1 4 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.014 2.782 18332 1245 1 4 . 1 1 59 59 ILE H H 80 7.278 7.278 7.639 -0.361 18332 1246 1 4 . 1 1 60 60 GLN N N 81 126.140 126.140 126.210 -0.070 18332 1247 1 4 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.859 0.124 18332 1248 1 4 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.217 -0.052 18332 1249 1 4 . 1 1 60 60 GLN CB C 81 32.639 32.639 33.264 -0.625 18332 1250 1 4 . 1 1 60 60 GLN H H 81 8.318 8.318 8.296 0.022 18332 1251 1 4 . 1 1 61 61 GLY N N 82 111.215 111.215 107.984 3.231 18332 1252 1 4 . 1 1 61 61 GLY CA C 82 45.844 45.844 45.010 0.834 18332 1253 1 4 . 1 1 61 61 GLY H H 82 8.484 8.484 8.290 0.194 18332 1254 1 4 . 1 1 62 62 LYS N N 83 119.467 119.467 120.301 -0.834 18332 1255 1 4 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.443 -0.457 18332 1256 1 4 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.678 1.570 18332 1257 1 4 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.223 -0.722 18332 1258 1 4 . 1 1 62 62 LYS H H 83 7.669 7.669 8.037 -0.368 18332 1259 1 4 . 1 1 63 63 ASP N N 84 124.240 124.240 122.609 1.631 18332 1260 1 4 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.225 -0.044 18332 1261 1 4 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.811 -0.782 18332 1262 1 4 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.419 -1.161 18332 1263 1 4 . 1 1 63 63 ASP H H 84 9.052 9.052 8.988 0.064 18332 1264 1 4 . 1 1 64 64 ASP N N 85 110.367 110.367 114.509 -4.142 18332 1265 1 4 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.613 -0.373 18332 1266 1 4 . 1 1 64 64 ASP CA C 85 56.115 56.115 54.164 1.951 18332 1267 1 4 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.788 -2.320 18332 1268 1 4 . 1 1 64 64 ASP H H 85 8.261 8.261 8.381 -0.120 18332 1269 1 4 . 1 1 65 65 LYS N N 86 119.587 119.587 121.833 -2.246 18332 1270 1 4 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.661 -0.309 18332 1271 1 4 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.228 -0.010 18332 1272 1 4 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.118 0.300 18332 1273 1 4 . 1 1 65 65 LYS H H 86 7.460 7.460 7.713 -0.253 18332 1274 1 4 . 1 1 66 66 TRP N N 87 121.490 121.490 124.698 -3.208 18332 1275 1 4 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.179 0.128 18332 1276 1 4 . 1 1 66 66 TRP C C 87 175.839 175.839 175.788 0.051 18332 1277 1 4 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.026 -0.192 18332 1278 1 4 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.102 1.115 18332 1279 1 4 . 1 1 66 66 TRP H H 87 8.903 8.903 9.239 -0.336 18332 1280 1 4 . 1 1 67 67 SER N N 88 118.488 118.488 115.587 2.901 18332 1281 1 4 . 1 1 67 67 SER HA H 88 5.236 5.236 5.684 -0.448 18332 1282 1 4 . 1 1 67 67 SER CA C 88 57.197 57.197 56.184 1.013 18332 1283 1 4 . 1 1 67 67 SER CB C 88 63.945 63.945 65.025 -1.079 18332 1284 1 4 . 1 1 67 67 SER H H 88 9.382 9.382 9.428 -0.046 18332 1285 1 4 . 1 1 68 68 VAL N N 89 127.693 127.693 127.268 0.425 18332 1286 1 4 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.482 0.138 18332 1287 1 4 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.679 -0.433 18332 1288 1 4 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.350 3.299 18332 1289 1 4 . 1 1 68 68 VAL H H 89 9.360 9.360 8.415 0.945 18332 1290 1 4 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.432 -0.355 18332 1291 1 4 . 1 1 69 69 PRO C C 90 174.726 174.726 175.910 -1.184 18332 1292 1 4 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.475 -0.508 18332 1293 1 4 . 1 1 69 69 PRO CB C 90 31.095 31.095 32.125 -1.030 18332 1294 1 4 . 1 1 70 70 LEU N N 91 126.522 126.522 119.937 6.585 18332 1295 1 4 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.475 0.343 18332 1296 1 4 . 1 1 70 70 LEU C C 91 173.906 173.906 176.231 -2.325 18332 1297 1 4 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.795 -0.817 18332 1298 1 4 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.099 5.287 18332 1299 1 4 . 1 1 70 70 LEU H H 91 8.767 8.767 8.157 0.610 18332 1300 1 4 . 1 1 71 71 THR HA H 92 5.105 5.105 4.370 0.735 18332 1301 1 4 . 1 1 71 71 THR H H 92 9.034 9.034 7.947 1.087 18332 1302 1 4 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.966 -0.434 18332 1303 1 4 . 1 1 72 72 VAL CA C 93 61.333 61.333 58.933 2.400 18332 1304 1 4 . 1 1 72 72 VAL CB C 93 33.826 33.826 35.033 -1.207 18332 1305 1 4 . 1 1 73 73 ARG N N 94 126.565 126.565 126.823 -0.258 18332 1306 1 4 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.460 0.441 18332 1307 1 4 . 1 1 73 73 ARG CA C 94 55.931 55.931 54.881 1.050 18332 1308 1 4 . 1 1 73 73 ARG CB C 94 31.104 31.104 28.892 2.212 18332 1309 1 4 . 1 1 73 73 ARG H H 94 8.833 8.833 8.692 0.141 18332 1310 1 4 . 1 1 74 74 GLY N N 95 112.938 112.938 111.584 1.354 18332 1311 1 4 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.515 -0.061 18332 1312 1 4 . 1 1 74 74 GLY H H 95 8.562 8.562 8.000 0.562 18332 1313 1 4 . 1 1 75 75 LYS N N 96 119.229 119.229 122.483 -3.254 18332 1314 1 4 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.244 -0.001 18332 1315 1 4 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.579 1.716 18332 1316 1 4 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.750 -0.153 18332 1317 1 4 . 1 1 75 75 LYS H H 96 8.074 8.074 8.454 -0.380 18332 1318 1 4 . 1 1 76 76 SER N N 97 111.880 111.880 112.592 -0.712 18332 1319 1 4 . 1 1 76 76 SER HA H 97 4.625 4.625 4.469 0.156 18332 1320 1 4 . 1 1 76 76 SER CA C 97 58.593 58.593 57.201 1.392 18332 1321 1 4 . 1 1 76 76 SER CB C 97 64.106 64.106 63.209 0.897 18332 1322 1 4 . 1 1 76 76 SER H H 97 8.828 8.828 7.926 0.902 18332 1323 1 4 . 1 1 77 77 ALA N N 98 122.995 122.995 124.265 -1.270 18332 1324 1 4 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.496 -0.375 18332 1325 1 4 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.440 -0.222 18332 1326 1 4 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.251 1.615 18332 1327 1 4 . 1 1 77 77 ALA H H 98 7.341 7.341 7.036 0.305 18332 1328 1 4 . 1 1 78 78 ASP N N 99 115.649 115.649 121.514 -5.865 18332 1329 1 4 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.899 0.536 18332 1330 1 4 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.577 -1.433 18332 1331 1 4 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.120 0.272 18332 1332 1 4 . 1 1 78 78 ASP H H 99 8.206 8.206 8.350 -0.144 18332 1333 1 4 . 1 1 79 79 ILE N N 100 120.032 120.032 117.171 2.861 18332 1334 1 4 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.404 -0.227 18332 1335 1 4 . 1 1 79 79 ILE CA C 100 60.560 60.560 58.917 1.643 18332 1336 1 4 . 1 1 79 79 ILE CB C 100 41.095 41.095 39.797 1.298 18332 1337 1 4 . 1 1 79 79 ILE H H 100 9.039 9.039 8.227 0.812 18332 1338 1 4 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.352 0.427 18332 1339 1 4 . 1 1 83 83 VAL CA C 104 61.192 61.192 63.098 -1.906 18332 1340 1 4 . 1 1 83 83 VAL CB C 104 31.896 31.896 32.298 -0.402 18332 1341 1 4 . 1 1 84 84 SER N N 105 124.376 124.376 124.956 -0.580 18332 1342 1 4 . 1 1 84 84 SER HA H 105 5.393 5.393 5.147 0.246 18332 1343 1 4 . 1 1 84 84 SER CA C 105 56.419 56.419 57.751 -1.332 18332 1344 1 4 . 1 1 84 84 SER CB C 105 63.496 63.496 63.504 -0.008 18332 1345 1 4 . 1 1 84 84 SER H H 105 8.973 8.973 8.650 0.323 18332 1346 1 4 . 1 1 85 85 VAL N N 106 127.349 127.349 128.740 -1.391 18332 1347 1 4 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.356 -0.266 18332 1348 1 4 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.658 0.185 18332 1349 1 4 . 1 1 85 85 VAL CB C 106 34.995 34.995 32.230 2.765 18332 1350 1 4 . 1 1 85 85 VAL H H 106 9.254 9.254 9.180 0.074 18332 1351 1 4 . 1 1 86 86 ASP N N 107 126.522 126.522 128.987 -2.465 18332 1352 1 4 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.026 0.123 18332 1353 1 4 . 1 1 86 86 ASP CA C 107 52.528 52.528 54.097 -1.569 18332 1354 1 4 . 1 1 86 86 ASP CB C 107 41.694 41.694 41.461 0.233 18332 1355 1 4 . 1 1 86 86 ASP H H 107 8.877 8.877 8.503 0.374 18332 1356 1 4 . 1 1 87 87 CYS N N 108 120.863 120.863 125.905 -5.042 18332 1357 1 4 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.329 0.499 18332 1358 1 4 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.183 -4.113 18332 1359 1 4 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.695 13.299 18332 1360 1 4 . 1 1 87 87 CYS H H 108 8.989 8.989 9.341 -0.352 18332 1361 1 4 . 1 1 88 88 LYS N N 109 118.800 118.800 120.289 -1.489 18332 1362 1 4 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.171 0.213 18332 1363 1 4 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.469 -0.051 18332 1364 1 4 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.964 0.661 18332 1365 1 4 . 1 1 88 88 LYS H H 109 8.374 8.374 8.929 -0.555 18332 1366 1 4 . 1 1 89 89 ALA N N 110 119.495 119.495 119.350 0.145 18332 1367 1 4 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.348 -0.063 18332 1368 1 4 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.248 -0.027 18332 1369 1 4 . 1 1 89 89 ALA CB C 110 19.837 19.837 20.188 -0.351 18332 1370 1 4 . 1 1 89 89 ALA H H 110 7.777 7.777 7.762 0.015 18332 1371 1 4 . 1 1 90 90 GLY N N 111 107.111 107.111 106.066 1.045 18332 1372 1 4 . 1 1 90 90 GLY CA C 111 47.745 47.745 44.896 2.849 18332 1373 1 4 . 1 1 90 90 GLY H H 111 8.084 8.084 7.699 0.385 18332 1374 1 4 . 1 1 91 91 MET N N 112 118.682 118.682 118.322 0.360 18332 1375 1 4 . 1 1 91 91 MET HA H 112 5.426 5.426 4.603 0.823 18332 1376 1 4 . 1 1 91 91 MET CA C 112 53.755 53.755 54.133 -0.378 18332 1377 1 4 . 1 1 91 91 MET CB C 112 37.293 37.293 37.176 0.117 18332 1378 1 4 . 1 1 91 91 MET H H 112 7.731 7.731 7.832 -0.101 18332 1379 1 4 . 1 1 92 92 ALA N N 113 123.295 123.295 121.713 1.582 18332 1380 1 4 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.353 -0.056 18332 1381 1 4 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.572 -1.266 18332 1382 1 4 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.415 1.927 18332 1383 1 4 . 1 1 92 92 ALA H H 113 9.225 9.225 8.433 0.792 18332 1384 1 4 . 1 1 93 93 GLU N N 114 120.553 120.553 124.758 -4.205 18332 1385 1 4 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.710 0.638 18332 1386 1 4 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.920 -0.200 18332 1387 1 4 . 1 1 93 93 GLU CB C 114 32.530 32.530 30.988 1.542 18332 1388 1 4 . 1 1 93 93 GLU H H 114 8.840 8.840 8.696 0.144 18332 1389 1 5 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.754 0.822 18332 1390 1 5 . 1 1 2 2 ASN CB C 23 38.913 38.913 37.962 0.951 18332 1391 1 5 . 1 1 3 3 ASN N N 24 119.074 119.074 119.383 -0.309 18332 1392 1 5 . 1 1 3 3 ASN C C 24 175.201 175.201 174.756 0.445 18332 1393 1 5 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.117 0.492 18332 1394 1 5 . 1 1 3 3 ASN CB C 24 38.885 38.885 39.353 -0.468 18332 1395 1 5 . 1 1 3 3 ASN H H 24 8.546 8.546 8.333 0.213 18332 1396 1 5 . 1 1 4 4 GLU N N 25 120.681 120.681 121.458 -0.777 18332 1397 1 5 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.231 0.281 18332 1398 1 5 . 1 1 4 4 GLU C C 25 176.957 176.957 175.817 1.140 18332 1399 1 5 . 1 1 4 4 GLU CA C 25 57.107 57.107 57.175 -0.068 18332 1400 1 5 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.412 1.091 18332 1401 1 5 . 1 1 4 4 GLU H H 25 8.431 8.431 8.125 0.306 18332 1402 1 5 . 1 1 5 5 THR N N 26 113.493 113.493 120.511 -7.018 18332 1403 1 5 . 1 1 5 5 THR HA H 26 4.332 4.332 4.605 -0.273 18332 1404 1 5 . 1 1 5 5 THR C C 26 174.268 174.268 173.460 0.808 18332 1405 1 5 . 1 1 5 5 THR CA C 26 61.970 61.970 62.643 -0.673 18332 1406 1 5 . 1 1 5 5 THR CB C 26 70.089 70.089 69.376 0.713 18332 1407 1 5 . 1 1 5 5 THR H H 26 8.198 8.198 8.293 -0.096 18332 1408 1 5 . 1 1 6 6 SER N N 27 117.653 117.653 123.378 -5.725 18332 1409 1 5 . 1 1 6 6 SER HA H 27 5.077 5.077 4.627 0.450 18332 1410 1 5 . 1 1 6 6 SER C C 27 174.087 174.087 174.402 -0.315 18332 1411 1 5 . 1 1 6 6 SER CA C 27 57.821 57.821 58.204 -0.383 18332 1412 1 5 . 1 1 6 6 SER CB C 27 64.827 64.827 63.696 1.131 18332 1413 1 5 . 1 1 6 6 SER H H 27 8.180 8.180 8.448 -0.268 18332 1414 1 5 . 1 1 8 8 SER HA H 29 5.455 5.455 4.627 0.828 18332 1415 1 5 . 1 1 8 8 SER C C 29 174.725 174.725 173.678 1.047 18332 1416 1 5 . 1 1 8 8 SER CA C 29 57.885 57.885 57.744 0.141 18332 1417 1 5 . 1 1 8 8 SER CB C 29 63.990 63.990 62.933 1.057 18332 1418 1 5 . 1 1 9 9 VAL N N 30 118.961 118.961 123.120 -4.159 18332 1419 1 5 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.488 0.514 18332 1420 1 5 . 1 1 9 9 VAL C C 30 175.300 175.300 174.655 0.645 18332 1421 1 5 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.817 -2.989 18332 1422 1 5 . 1 1 9 9 VAL CB C 30 36.058 36.058 33.359 2.699 18332 1423 1 5 . 1 1 9 9 VAL H H 30 9.435 9.435 8.323 1.112 18332 1424 1 5 . 1 1 10 10 THR N N 31 116.623 116.623 120.319 -3.696 18332 1425 1 5 . 1 1 10 10 THR HA H 31 4.726 4.726 4.539 0.187 18332 1426 1 5 . 1 1 10 10 THR C C 31 173.102 173.102 173.789 -0.687 18332 1427 1 5 . 1 1 10 10 THR CA C 31 63.291 63.291 61.553 1.738 18332 1428 1 5 . 1 1 10 10 THR CB C 31 69.490 69.490 69.198 0.291 18332 1429 1 5 . 1 1 10 10 THR H H 31 8.284 8.284 8.385 -0.101 18332 1430 1 5 . 1 1 11 11 PHE N N 32 129.214 129.214 123.052 6.162 18332 1431 1 5 . 1 1 11 11 PHE HA H 32 4.167 4.167 5.009 -0.842 18332 1432 1 5 . 1 1 11 11 PHE C C 32 172.082 172.082 172.721 -0.639 18332 1433 1 5 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.500 0.903 18332 1434 1 5 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.059 0.259 18332 1435 1 5 . 1 1 11 11 PHE H H 32 8.029 8.029 8.082 -0.053 18332 1436 1 5 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.783 -0.653 18332 1437 1 5 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.528 0.357 18332 1438 1 5 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.157 -0.722 18332 1439 1 5 . 1 1 13 13 LYS N N 34 120.291 120.291 122.186 -1.895 18332 1440 1 5 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.378 -0.206 18332 1441 1 5 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.992 0.885 18332 1442 1 5 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.681 -1.829 18332 1443 1 5 . 1 1 13 13 LYS H H 34 7.980 7.980 8.625 -0.645 18332 1444 1 5 . 1 1 14 14 CYS N N 35 116.206 116.206 116.794 -0.588 18332 1445 1 5 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.937 0.144 18332 1446 1 5 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.743 -2.698 18332 1447 1 5 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.153 12.751 18332 1448 1 5 . 1 1 14 14 CYS H H 35 8.056 8.056 7.574 0.482 18332 1449 1 5 . 1 1 15 15 GLU N N 36 122.110 122.110 123.636 -1.526 18332 1450 1 5 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.117 -0.100 18332 1451 1 5 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.584 0.793 18332 1452 1 5 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.896 -0.044 18332 1453 1 5 . 1 1 15 15 GLU H H 36 8.949 8.949 8.624 0.325 18332 1454 1 5 . 1 1 16 16 ASP N N 37 115.460 115.460 119.267 -3.807 18332 1455 1 5 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.686 -0.100 18332 1456 1 5 . 1 1 16 16 ASP CA C 37 54.947 54.947 53.943 1.004 18332 1457 1 5 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.519 -1.468 18332 1458 1 5 . 1 1 16 16 ASP H H 37 8.947 8.947 8.091 0.856 18332 1459 1 5 . 1 1 17 17 LEU N N 38 119.514 119.514 122.095 -2.581 18332 1460 1 5 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.265 0.285 18332 1461 1 5 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.472 -0.672 18332 1462 1 5 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.542 0.749 18332 1463 1 5 . 1 1 17 17 LEU H H 38 7.468 7.468 7.531 -0.063 18332 1464 1 5 . 1 1 18 18 ASP N N 39 118.819 118.819 120.548 -1.729 18332 1465 1 5 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.797 0.034 18332 1466 1 5 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.283 -2.022 18332 1467 1 5 . 1 1 18 18 ASP CB C 39 41.863 41.863 42.973 -1.110 18332 1468 1 5 . 1 1 18 18 ASP H H 39 7.645 7.645 8.018 -0.373 18332 1469 1 5 . 1 1 19 19 ALA N N 40 120.945 120.945 122.664 -1.719 18332 1470 1 5 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.245 -0.043 18332 1471 1 5 . 1 1 19 19 ALA CA C 40 55.690 55.690 54.969 0.720 18332 1472 1 5 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.392 -0.075 18332 1473 1 5 . 1 1 19 19 ALA H H 40 8.457 8.457 8.476 -0.019 18332 1474 1 5 . 1 1 20 20 ALA N N 41 117.582 117.582 120.462 -2.880 18332 1475 1 5 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.086 -0.165 18332 1476 1 5 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.987 0.055 18332 1477 1 5 . 1 1 20 20 ALA CB C 41 17.773 17.773 17.978 -0.205 18332 1478 1 5 . 1 1 20 20 ALA H H 41 7.944 7.944 8.368 -0.424 18332 1479 1 5 . 1 1 21 21 GLY N N 42 109.614 109.614 107.009 2.605 18332 1480 1 5 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.560 0.509 18332 1481 1 5 . 1 1 21 21 GLY H H 42 8.278 8.278 7.535 0.743 18332 1482 1 5 . 1 1 22 22 ILE N N 43 126.734 126.734 123.762 2.972 18332 1483 1 5 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.468 0.263 18332 1484 1 5 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.568 -1.954 18332 1485 1 5 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.895 -1.055 18332 1486 1 5 . 1 1 22 22 ILE H H 43 8.631 8.631 8.182 0.449 18332 1487 1 5 . 1 1 23 23 ALA N N 44 123.871 123.871 121.835 2.036 18332 1488 1 5 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.798 -0.122 18332 1489 1 5 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.453 0.335 18332 1490 1 5 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.860 0.847 18332 1491 1 5 . 1 1 23 23 ALA H H 44 8.347 8.347 8.017 0.330 18332 1492 1 5 . 1 1 24 24 ALA N N 45 117.860 117.860 120.083 -2.223 18332 1493 1 5 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.036 0.011 18332 1494 1 5 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.905 0.163 18332 1495 1 5 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.097 0.080 18332 1496 1 5 . 1 1 24 24 ALA H H 45 7.593 7.593 7.617 -0.024 18332 1497 1 5 . 1 1 25 25 SER N N 46 115.177 115.177 114.705 0.472 18332 1498 1 5 . 1 1 25 25 SER HA H 46 4.103 4.103 4.198 -0.095 18332 1499 1 5 . 1 1 25 25 SER CA C 46 62.044 62.044 61.553 0.491 18332 1500 1 5 . 1 1 25 25 SER CB C 46 63.061 63.061 63.217 -0.156 18332 1501 1 5 . 1 1 25 25 SER H H 46 8.086 8.086 7.903 0.183 18332 1502 1 5 . 1 1 26 26 VAL N N 47 123.762 123.762 121.736 2.026 18332 1503 1 5 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.566 0.265 18332 1504 1 5 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.283 1.118 18332 1505 1 5 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.064 0.711 18332 1506 1 5 . 1 1 26 26 VAL H H 47 8.733 8.733 8.568 0.165 18332 1507 1 5 . 1 1 27 27 LYS N N 48 118.412 118.412 120.213 -1.801 18332 1508 1 5 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.072 -0.343 18332 1509 1 5 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.317 0.925 18332 1510 1 5 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.123 0.573 18332 1511 1 5 . 1 1 27 27 LYS H H 48 7.931 7.931 8.353 -0.422 18332 1512 1 5 . 1 1 28 28 ARG N N 49 116.894 116.894 118.681 -1.787 18332 1513 1 5 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.052 0.071 18332 1514 1 5 . 1 1 28 28 ARG CA C 49 59.414 59.414 58.695 0.719 18332 1515 1 5 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.479 0.859 18332 1516 1 5 . 1 1 28 28 ARG H H 49 7.941 7.941 8.046 -0.105 18332 1517 1 5 . 1 1 29 29 ASP N N 50 119.598 119.598 120.338 -0.740 18332 1518 1 5 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.311 -0.150 18332 1519 1 5 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.467 1.114 18332 1520 1 5 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.366 3.403 18332 1521 1 5 . 1 1 29 29 ASP H H 50 8.250 8.250 8.068 0.182 18332 1522 1 5 . 1 1 30 30 TYR N N 51 119.757 119.757 117.902 1.855 18332 1523 1 5 . 1 1 30 30 TYR CA C 51 62.615 62.615 61.361 1.254 18332 1524 1 5 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.020 0.648 18332 1525 1 5 . 1 1 30 30 TYR H H 51 8.680 8.680 7.413 1.267 18332 1526 1 5 . 1 1 31 31 GLN N N 52 115.572 115.572 117.100 -1.528 18332 1527 1 5 . 1 1 31 31 GLN HA H 52 4.126 4.126 4.016 0.110 18332 1528 1 5 . 1 1 31 31 GLN C C 52 178.235 178.235 177.639 0.596 18332 1529 1 5 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.242 1.014 18332 1530 1 5 . 1 1 31 31 GLN H H 52 8.287 8.287 8.095 0.192 18332 1531 1 5 . 1 1 32 32 GLN N N 53 114.416 114.416 115.853 -1.437 18332 1532 1 5 . 1 1 32 32 GLN C C 53 177.224 177.224 177.420 -0.196 18332 1533 1 5 . 1 1 32 32 GLN CA C 53 57.673 57.673 57.189 0.484 18332 1534 1 5 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.699 0.726 18332 1535 1 5 . 1 1 32 32 GLN H H 53 8.848 8.848 7.933 0.915 18332 1536 1 5 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.856 0.383 18332 1537 1 5 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.955 -0.243 18332 1538 1 5 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.882 0.370 18332 1539 1 5 . 1 1 46 46 GLY N N 67 108.542 108.542 106.216 2.326 18332 1540 1 5 . 1 1 46 46 GLY CA C 67 45.910 45.910 46.431 -0.521 18332 1541 1 5 . 1 1 46 46 GLY H H 67 8.027 8.027 8.233 -0.206 18332 1542 1 5 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.485 -0.356 18332 1543 1 5 . 1 1 50 50 PRO C C 71 176.009 176.009 176.115 -0.106 18332 1544 1 5 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.508 0.381 18332 1545 1 5 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.503 0.266 18332 1546 1 5 . 1 1 51 51 VAL N N 72 123.129 123.129 124.216 -1.087 18332 1547 1 5 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.115 0.051 18332 1548 1 5 . 1 1 51 51 VAL C C 72 174.364 174.364 175.065 -0.701 18332 1549 1 5 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.984 0.809 18332 1550 1 5 . 1 1 51 51 VAL CB C 72 32.947 32.947 30.708 2.239 18332 1551 1 5 . 1 1 51 51 VAL H H 72 8.537 8.537 8.620 -0.083 18332 1552 1 5 . 1 1 52 52 ALA N N 73 128.689 128.689 132.171 -3.482 18332 1553 1 5 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.429 0.008 18332 1554 1 5 . 1 1 52 52 ALA C C 73 176.104 176.104 176.919 -0.815 18332 1555 1 5 . 1 1 52 52 ALA CA C 73 50.307 50.307 50.885 -0.578 18332 1556 1 5 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.279 1.393 18332 1557 1 5 . 1 1 52 52 ALA H H 73 8.272 8.272 8.396 -0.124 18332 1558 1 5 . 1 1 53 53 TRP N N 74 122.550 122.550 123.080 -0.530 18332 1559 1 5 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.100 -0.210 18332 1560 1 5 . 1 1 53 53 TRP C C 74 174.515 174.515 173.814 0.701 18332 1561 1 5 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.214 1.669 18332 1562 1 5 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.136 0.984 18332 1563 1 5 . 1 1 53 53 TRP H H 74 9.301 9.301 9.166 0.135 18332 1564 1 5 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.540 -0.116 18332 1565 1 5 . 1 1 54 54 VAL C C 75 174.906 174.906 175.246 -0.340 18332 1566 1 5 . 1 1 54 54 VAL CA C 75 60.326 60.326 60.041 0.285 18332 1567 1 5 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.009 0.976 18332 1568 1 5 . 1 1 55 55 SER N N 76 121.442 121.442 124.204 -2.762 18332 1569 1 5 . 1 1 55 55 SER HA H 76 4.427 4.427 4.760 -0.333 18332 1570 1 5 . 1 1 55 55 SER CA C 76 55.979 55.979 57.513 -1.534 18332 1571 1 5 . 1 1 55 55 SER CB C 76 62.223 62.223 63.860 -1.637 18332 1572 1 5 . 1 1 55 55 SER H H 76 7.855 7.855 8.597 -0.742 18332 1573 1 5 . 1 1 56 56 LEU N N 77 129.932 129.932 129.111 0.821 18332 1574 1 5 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.088 -0.259 18332 1575 1 5 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.597 -0.340 18332 1576 1 5 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.431 0.413 18332 1577 1 5 . 1 1 56 56 LEU H H 77 8.256 8.256 9.161 -0.905 18332 1578 1 5 . 1 1 57 57 GLN N N 78 115.179 115.179 117.390 -2.211 18332 1579 1 5 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.231 -0.045 18332 1580 1 5 . 1 1 57 57 GLN CA C 78 57.730 57.730 57.891 -0.161 18332 1581 1 5 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.005 0.151 18332 1582 1 5 . 1 1 57 57 GLN H H 78 8.614 8.614 8.618 -0.004 18332 1583 1 5 . 1 1 58 58 ASP N N 79 116.803 116.803 117.290 -0.487 18332 1584 1 5 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.785 0.116 18332 1585 1 5 . 1 1 58 58 ASP CA C 79 54.261 54.261 52.972 1.289 18332 1586 1 5 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.036 0.972 18332 1587 1 5 . 1 1 58 58 ASP H H 79 7.486 7.486 7.689 -0.203 18332 1588 1 5 . 1 1 59 59 ILE N N 80 121.887 121.887 121.744 0.143 18332 1589 1 5 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.958 0.386 18332 1590 1 5 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.698 1.699 18332 1591 1 5 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.114 2.682 18332 1592 1 5 . 1 1 59 59 ILE H H 80 7.278 7.278 7.617 -0.339 18332 1593 1 5 . 1 1 60 60 GLN N N 81 126.140 126.140 126.292 -0.152 18332 1594 1 5 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.839 0.144 18332 1595 1 5 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.203 -0.037 18332 1596 1 5 . 1 1 60 60 GLN CB C 81 32.639 32.639 32.991 -0.352 18332 1597 1 5 . 1 1 60 60 GLN H H 81 8.318 8.318 8.350 -0.032 18332 1598 1 5 . 1 1 61 61 GLY N N 82 111.215 111.215 107.885 3.330 18332 1599 1 5 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.919 0.925 18332 1600 1 5 . 1 1 61 61 GLY H H 82 8.484 8.484 8.307 0.177 18332 1601 1 5 . 1 1 62 62 LYS N N 83 119.467 119.467 120.078 -0.611 18332 1602 1 5 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.391 -0.405 18332 1603 1 5 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.590 1.658 18332 1604 1 5 . 1 1 62 62 LYS CB C 83 34.501 34.501 34.748 -0.247 18332 1605 1 5 . 1 1 62 62 LYS H H 83 7.669 7.669 8.028 -0.359 18332 1606 1 5 . 1 1 63 63 ASP N N 84 124.240 124.240 124.173 0.067 18332 1607 1 5 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.132 0.049 18332 1608 1 5 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.948 -0.919 18332 1609 1 5 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.494 -1.236 18332 1610 1 5 . 1 1 63 63 ASP H H 84 9.052 9.052 8.962 0.090 18332 1611 1 5 . 1 1 64 64 ASP N N 85 110.367 110.367 114.211 -3.844 18332 1612 1 5 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.757 -0.517 18332 1613 1 5 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.882 2.233 18332 1614 1 5 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.611 -2.143 18332 1615 1 5 . 1 1 64 64 ASP H H 85 8.261 8.261 8.270 -0.009 18332 1616 1 5 . 1 1 65 65 LYS N N 86 119.587 119.587 121.204 -1.617 18332 1617 1 5 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.458 -0.106 18332 1618 1 5 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.212 0.006 18332 1619 1 5 . 1 1 65 65 LYS CB C 86 34.418 34.418 35.092 -0.674 18332 1620 1 5 . 1 1 65 65 LYS H H 86 7.460 7.460 7.628 -0.168 18332 1621 1 5 . 1 1 66 66 TRP N N 87 121.490 121.490 123.591 -2.101 18332 1622 1 5 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.196 0.111 18332 1623 1 5 . 1 1 66 66 TRP C C 87 175.839 175.839 175.184 0.655 18332 1624 1 5 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.189 -0.355 18332 1625 1 5 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.814 0.403 18332 1626 1 5 . 1 1 66 66 TRP H H 87 8.903 8.903 9.263 -0.360 18332 1627 1 5 . 1 1 67 67 SER N N 88 118.488 118.488 115.897 2.591 18332 1628 1 5 . 1 1 67 67 SER HA H 88 5.236 5.236 5.724 -0.488 18332 1629 1 5 . 1 1 67 67 SER CA C 88 57.197 57.197 55.980 1.217 18332 1630 1 5 . 1 1 67 67 SER CB C 88 63.945 63.945 64.788 -0.843 18332 1631 1 5 . 1 1 67 67 SER H H 88 9.382 9.382 9.514 -0.132 18332 1632 1 5 . 1 1 68 68 VAL N N 89 127.693 127.693 127.317 0.376 18332 1633 1 5 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.522 0.098 18332 1634 1 5 . 1 1 68 68 VAL CA C 89 59.246 59.246 58.715 0.531 18332 1635 1 5 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.393 3.256 18332 1636 1 5 . 1 1 68 68 VAL H H 89 9.360 9.360 8.872 0.488 18332 1637 1 5 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.406 -0.329 18332 1638 1 5 . 1 1 69 69 PRO C C 90 174.726 174.726 175.404 -0.678 18332 1639 1 5 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.586 -0.619 18332 1640 1 5 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.721 -0.626 18332 1641 1 5 . 1 1 70 70 LEU N N 91 126.522 126.522 125.927 0.595 18332 1642 1 5 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.343 0.475 18332 1643 1 5 . 1 1 70 70 LEU C C 91 173.906 173.906 176.258 -2.352 18332 1644 1 5 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.552 -0.574 18332 1645 1 5 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.889 4.497 18332 1646 1 5 . 1 1 70 70 LEU H H 91 8.767 8.767 8.370 0.397 18332 1647 1 5 . 1 1 71 71 THR HA H 92 5.105 5.105 4.371 0.734 18332 1648 1 5 . 1 1 71 71 THR H H 92 9.034 9.034 8.178 0.856 18332 1649 1 5 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.964 -0.432 18332 1650 1 5 . 1 1 72 72 VAL CA C 93 61.333 61.333 58.895 2.438 18332 1651 1 5 . 1 1 72 72 VAL CB C 93 33.826 33.826 34.167 -0.341 18332 1652 1 5 . 1 1 73 73 ARG N N 94 126.565 126.565 128.924 -2.359 18332 1653 1 5 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.459 0.441 18332 1654 1 5 . 1 1 73 73 ARG CA C 94 55.931 55.931 56.609 -0.678 18332 1655 1 5 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.686 1.418 18332 1656 1 5 . 1 1 73 73 ARG H H 94 8.833 8.833 8.272 0.561 18332 1657 1 5 . 1 1 74 74 GLY N N 95 112.938 112.938 111.847 1.091 18332 1658 1 5 . 1 1 74 74 GLY CA C 95 44.454 44.454 45.253 -0.799 18332 1659 1 5 . 1 1 74 74 GLY H H 95 8.562 8.562 7.885 0.677 18332 1660 1 5 . 1 1 75 75 LYS N N 96 119.229 119.229 119.119 0.110 18332 1661 1 5 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.627 -0.384 18332 1662 1 5 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.927 1.368 18332 1663 1 5 . 1 1 75 75 LYS CB C 96 32.597 32.597 33.069 -0.472 18332 1664 1 5 . 1 1 75 75 LYS H H 96 8.074 8.074 8.405 -0.331 18332 1665 1 5 . 1 1 76 76 SER N N 97 111.880 111.880 115.232 -3.352 18332 1666 1 5 . 1 1 76 76 SER HA H 97 4.625 4.625 4.558 0.067 18332 1667 1 5 . 1 1 76 76 SER CA C 97 58.593 58.593 57.989 0.604 18332 1668 1 5 . 1 1 76 76 SER CB C 97 64.106 64.106 64.196 -0.090 18332 1669 1 5 . 1 1 76 76 SER H H 97 8.828 8.828 8.066 0.762 18332 1670 1 5 . 1 1 77 77 ALA N N 98 122.995 122.995 125.025 -2.030 18332 1671 1 5 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.481 -0.360 18332 1672 1 5 . 1 1 77 77 ALA CA C 98 51.218 51.218 52.142 -0.924 18332 1673 1 5 . 1 1 77 77 ALA CB C 98 21.866 21.866 19.498 2.368 18332 1674 1 5 . 1 1 77 77 ALA H H 98 7.341 7.341 7.496 -0.155 18332 1675 1 5 . 1 1 78 78 ASP N N 99 115.649 115.649 121.402 -5.753 18332 1676 1 5 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.715 0.720 18332 1677 1 5 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.480 -1.336 18332 1678 1 5 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.178 0.214 18332 1679 1 5 . 1 1 78 78 ASP H H 99 8.206 8.206 8.262 -0.056 18332 1680 1 5 . 1 1 79 79 ILE N N 100 120.032 120.032 119.647 0.385 18332 1681 1 5 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.369 -0.192 18332 1682 1 5 . 1 1 79 79 ILE CA C 100 60.560 60.560 59.943 0.617 18332 1683 1 5 . 1 1 79 79 ILE CB C 100 41.095 41.095 39.400 1.695 18332 1684 1 5 . 1 1 79 79 ILE H H 100 9.039 9.039 8.136 0.903 18332 1685 1 5 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.900 -0.121 18332 1686 1 5 . 1 1 83 83 VAL CA C 104 61.192 61.192 61.144 0.048 18332 1687 1 5 . 1 1 83 83 VAL CB C 104 31.896 31.896 32.604 -0.708 18332 1688 1 5 . 1 1 84 84 SER N N 105 124.376 124.376 121.851 2.525 18332 1689 1 5 . 1 1 84 84 SER HA H 105 5.393 5.393 5.405 -0.012 18332 1690 1 5 . 1 1 84 84 SER CA C 105 56.419 56.419 56.585 -0.166 18332 1691 1 5 . 1 1 84 84 SER CB C 105 63.496 63.496 64.094 -0.598 18332 1692 1 5 . 1 1 84 84 SER H H 105 8.973 8.973 8.633 0.340 18332 1693 1 5 . 1 1 85 85 VAL N N 106 127.349 127.349 128.520 -1.171 18332 1694 1 5 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.628 -0.538 18332 1695 1 5 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.172 0.671 18332 1696 1 5 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.354 1.641 18332 1697 1 5 . 1 1 85 85 VAL H H 106 9.254 9.254 9.403 -0.149 18332 1698 1 5 . 1 1 86 86 ASP N N 107 126.522 126.522 127.890 -1.368 18332 1699 1 5 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.243 -0.094 18332 1700 1 5 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.265 -0.737 18332 1701 1 5 . 1 1 86 86 ASP CB C 107 41.694 41.694 43.101 -1.407 18332 1702 1 5 . 1 1 86 86 ASP H H 107 8.877 8.877 8.878 -0.001 18332 1703 1 5 . 1 1 87 87 CYS N N 108 120.863 120.863 125.686 -4.823 18332 1704 1 5 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.382 0.446 18332 1705 1 5 . 1 1 87 87 CYS CA C 108 57.070 57.070 60.741 -3.671 18332 1706 1 5 . 1 1 87 87 CYS CB C 108 40.994 40.994 28.030 12.963 18332 1707 1 5 . 1 1 87 87 CYS H H 108 8.989 8.989 9.393 -0.404 18332 1708 1 5 . 1 1 88 88 LYS N N 109 118.800 118.800 120.164 -1.364 18332 1709 1 5 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.171 0.213 18332 1710 1 5 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.576 -0.158 18332 1711 1 5 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.960 0.665 18332 1712 1 5 . 1 1 88 88 LYS H H 109 8.374 8.374 8.117 0.257 18332 1713 1 5 . 1 1 89 89 ALA N N 110 119.495 119.495 119.734 -0.239 18332 1714 1 5 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.319 -0.034 18332 1715 1 5 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.249 -0.028 18332 1716 1 5 . 1 1 89 89 ALA CB C 110 19.837 19.837 20.013 -0.176 18332 1717 1 5 . 1 1 89 89 ALA H H 110 7.777 7.777 7.797 -0.020 18332 1718 1 5 . 1 1 90 90 GLY N N 111 107.111 107.111 105.630 1.481 18332 1719 1 5 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.093 2.652 18332 1720 1 5 . 1 1 90 90 GLY H H 111 8.084 8.084 7.369 0.715 18332 1721 1 5 . 1 1 91 91 MET N N 112 118.682 118.682 117.887 0.795 18332 1722 1 5 . 1 1 91 91 MET HA H 112 5.426 5.426 4.627 0.799 18332 1723 1 5 . 1 1 91 91 MET CA C 112 53.755 53.755 54.171 -0.416 18332 1724 1 5 . 1 1 91 91 MET CB C 112 37.293 37.293 37.273 0.020 18332 1725 1 5 . 1 1 91 91 MET H H 112 7.731 7.731 7.868 -0.137 18332 1726 1 5 . 1 1 92 92 ALA N N 113 123.295 123.295 121.433 1.862 18332 1727 1 5 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.457 -0.160 18332 1728 1 5 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.559 -1.253 18332 1729 1 5 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.986 1.356 18332 1730 1 5 . 1 1 92 92 ALA H H 113 9.225 9.225 8.317 0.908 18332 1731 1 5 . 1 1 93 93 GLU N N 114 120.553 120.553 124.769 -4.216 18332 1732 1 5 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.605 0.743 18332 1733 1 5 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.711 0.010 18332 1734 1 5 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.279 1.251 18332 1735 1 5 . 1 1 93 93 GLU H H 114 8.840 8.840 8.803 0.037 18332 1736 1 6 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.218 1.358 18332 1737 1 6 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.997 -0.084 18332 1738 1 6 . 1 1 3 3 ASN N N 24 119.074 119.074 116.347 2.727 18332 1739 1 6 . 1 1 3 3 ASN C C 24 175.201 175.201 174.482 0.719 18332 1740 1 6 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.355 0.254 18332 1741 1 6 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.839 0.046 18332 1742 1 6 . 1 1 3 3 ASN H H 24 8.546 8.546 8.473 0.073 18332 1743 1 6 . 1 1 4 4 GLU N N 25 120.681 120.681 119.072 1.609 18332 1744 1 6 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.536 -0.024 18332 1745 1 6 . 1 1 4 4 GLU C C 25 176.957 176.957 175.920 1.037 18332 1746 1 6 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.071 1.036 18332 1747 1 6 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.018 1.484 18332 1748 1 6 . 1 1 4 4 GLU H H 25 8.431 8.431 8.280 0.151 18332 1749 1 6 . 1 1 5 5 THR N N 26 113.493 113.493 113.444 0.049 18332 1750 1 6 . 1 1 5 5 THR HA H 26 4.332 4.332 4.379 -0.047 18332 1751 1 6 . 1 1 5 5 THR C C 26 174.268 174.268 174.867 -0.599 18332 1752 1 6 . 1 1 5 5 THR CA C 26 61.970 61.970 62.603 -0.633 18332 1753 1 6 . 1 1 5 5 THR CB C 26 70.089 70.089 69.419 0.670 18332 1754 1 6 . 1 1 5 5 THR H H 26 8.198 8.198 8.085 0.113 18332 1755 1 6 . 1 1 6 6 SER N N 27 117.653 117.653 117.203 0.450 18332 1756 1 6 . 1 1 6 6 SER HA H 27 5.077 5.077 4.528 0.549 18332 1757 1 6 . 1 1 6 6 SER C C 27 174.087 174.087 173.949 0.138 18332 1758 1 6 . 1 1 6 6 SER CA C 27 57.821 57.821 58.410 -0.589 18332 1759 1 6 . 1 1 6 6 SER CB C 27 64.827 64.827 64.431 0.396 18332 1760 1 6 . 1 1 6 6 SER H H 27 8.180 8.180 7.584 0.596 18332 1761 1 6 . 1 1 8 8 SER HA H 29 5.455 5.455 4.777 0.678 18332 1762 1 6 . 1 1 8 8 SER C C 29 174.725 174.725 173.808 0.917 18332 1763 1 6 . 1 1 8 8 SER CA C 29 57.885 57.885 57.979 -0.094 18332 1764 1 6 . 1 1 8 8 SER CB C 29 63.990 63.990 63.549 0.441 18332 1765 1 6 . 1 1 9 9 VAL N N 30 118.961 118.961 124.854 -5.893 18332 1766 1 6 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.373 0.629 18332 1767 1 6 . 1 1 9 9 VAL C C 30 175.300 175.300 174.652 0.648 18332 1768 1 6 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.722 -2.894 18332 1769 1 6 . 1 1 9 9 VAL CB C 30 36.058 36.058 33.961 2.097 18332 1770 1 6 . 1 1 9 9 VAL H H 30 9.435 9.435 8.215 1.220 18332 1771 1 6 . 1 1 10 10 THR N N 31 116.623 116.623 123.498 -6.875 18332 1772 1 6 . 1 1 10 10 THR HA H 31 4.726 4.726 4.692 0.034 18332 1773 1 6 . 1 1 10 10 THR C C 31 173.102 173.102 173.461 -0.359 18332 1774 1 6 . 1 1 10 10 THR CA C 31 63.291 63.291 62.047 1.244 18332 1775 1 6 . 1 1 10 10 THR CB C 31 69.490 69.490 69.492 -0.002 18332 1776 1 6 . 1 1 10 10 THR H H 31 8.284 8.284 8.159 0.125 18332 1777 1 6 . 1 1 11 11 PHE N N 32 129.214 129.214 123.092 6.122 18332 1778 1 6 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.912 -0.745 18332 1779 1 6 . 1 1 11 11 PHE C C 32 172.082 172.082 172.757 -0.675 18332 1780 1 6 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.562 0.841 18332 1781 1 6 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.714 -0.396 18332 1782 1 6 . 1 1 11 11 PHE H H 32 8.029 8.029 8.073 -0.044 18332 1783 1 6 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.688 -0.558 18332 1784 1 6 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.587 0.298 18332 1785 1 6 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.279 -0.844 18332 1786 1 6 . 1 1 13 13 LYS N N 34 120.291 120.291 122.397 -2.106 18332 1787 1 6 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.384 -0.212 18332 1788 1 6 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.229 1.648 18332 1789 1 6 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.523 -1.671 18332 1790 1 6 . 1 1 13 13 LYS H H 34 7.980 7.980 8.559 -0.579 18332 1791 1 6 . 1 1 14 14 CYS N N 35 116.206 116.206 118.054 -1.848 18332 1792 1 6 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.844 0.237 18332 1793 1 6 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.864 -2.818 18332 1794 1 6 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.177 12.727 18332 1795 1 6 . 1 1 14 14 CYS H H 35 8.056 8.056 7.694 0.362 18332 1796 1 6 . 1 1 15 15 GLU N N 36 122.110 122.110 123.816 -1.706 18332 1797 1 6 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.132 -0.115 18332 1798 1 6 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.651 0.726 18332 1799 1 6 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.848 0.004 18332 1800 1 6 . 1 1 15 15 GLU H H 36 8.949 8.949 8.752 0.197 18332 1801 1 6 . 1 1 16 16 ASP N N 37 115.460 115.460 118.747 -3.287 18332 1802 1 6 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.673 -0.087 18332 1803 1 6 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.263 0.684 18332 1804 1 6 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.211 -1.160 18332 1805 1 6 . 1 1 16 16 ASP H H 37 8.947 8.947 8.209 0.738 18332 1806 1 6 . 1 1 17 17 LEU N N 38 119.514 119.514 121.600 -2.086 18332 1807 1 6 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.309 0.241 18332 1808 1 6 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.114 -0.314 18332 1809 1 6 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.849 0.442 18332 1810 1 6 . 1 1 17 17 LEU H H 38 7.468 7.468 7.529 -0.061 18332 1811 1 6 . 1 1 18 18 ASP N N 39 118.819 118.819 120.823 -2.004 18332 1812 1 6 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.818 0.013 18332 1813 1 6 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.037 -1.776 18332 1814 1 6 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.705 -1.842 18332 1815 1 6 . 1 1 18 18 ASP H H 39 7.645 7.645 8.173 -0.528 18332 1816 1 6 . 1 1 19 19 ALA N N 40 120.945 120.945 122.030 -1.085 18332 1817 1 6 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.201 0.001 18332 1818 1 6 . 1 1 19 19 ALA CA C 40 55.690 55.690 54.991 0.699 18332 1819 1 6 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.580 -0.263 18332 1820 1 6 . 1 1 19 19 ALA H H 40 8.457 8.457 8.560 -0.103 18332 1821 1 6 . 1 1 20 20 ALA N N 41 117.582 117.582 120.381 -2.799 18332 1822 1 6 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.039 -0.118 18332 1823 1 6 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.831 0.211 18332 1824 1 6 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.125 -0.352 18332 1825 1 6 . 1 1 20 20 ALA H H 41 7.944 7.944 8.258 -0.314 18332 1826 1 6 . 1 1 21 21 GLY N N 42 109.614 109.614 107.308 2.306 18332 1827 1 6 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.590 0.479 18332 1828 1 6 . 1 1 21 21 GLY H H 42 8.278 8.278 7.470 0.808 18332 1829 1 6 . 1 1 22 22 ILE N N 43 126.734 126.734 123.663 3.071 18332 1830 1 6 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.468 0.263 18332 1831 1 6 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.441 -1.827 18332 1832 1 6 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.867 -1.027 18332 1833 1 6 . 1 1 22 22 ILE H H 43 8.631 8.631 8.261 0.370 18332 1834 1 6 . 1 1 23 23 ALA N N 44 123.871 123.871 121.292 2.579 18332 1835 1 6 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.863 -0.187 18332 1836 1 6 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.486 0.302 18332 1837 1 6 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.733 0.974 18332 1838 1 6 . 1 1 23 23 ALA H H 44 8.347 8.347 8.022 0.325 18332 1839 1 6 . 1 1 24 24 ALA N N 45 117.860 117.860 120.302 -2.442 18332 1840 1 6 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.042 0.005 18332 1841 1 6 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.976 0.092 18332 1842 1 6 . 1 1 24 24 ALA CB C 45 18.177 18.177 17.953 0.224 18332 1843 1 6 . 1 1 24 24 ALA H H 45 7.593 7.593 7.683 -0.090 18332 1844 1 6 . 1 1 25 25 SER N N 46 115.177 115.177 114.703 0.474 18332 1845 1 6 . 1 1 25 25 SER HA H 46 4.103 4.103 4.261 -0.158 18332 1846 1 6 . 1 1 25 25 SER CA C 46 62.044 62.044 61.628 0.416 18332 1847 1 6 . 1 1 25 25 SER CB C 46 63.061 63.061 63.119 -0.058 18332 1848 1 6 . 1 1 25 25 SER H H 46 8.086 8.086 7.910 0.176 18332 1849 1 6 . 1 1 26 26 VAL N N 47 123.762 123.762 122.192 1.570 18332 1850 1 6 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.485 0.346 18332 1851 1 6 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.592 0.809 18332 1852 1 6 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.456 0.319 18332 1853 1 6 . 1 1 26 26 VAL H H 47 8.733 8.733 8.536 0.197 18332 1854 1 6 . 1 1 27 27 LYS N N 48 118.412 118.412 120.034 -1.622 18332 1855 1 6 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.104 -0.375 18332 1856 1 6 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.300 0.942 18332 1857 1 6 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.139 0.557 18332 1858 1 6 . 1 1 27 27 LYS H H 48 7.931 7.931 8.393 -0.462 18332 1859 1 6 . 1 1 28 28 ARG N N 49 116.894 116.894 118.811 -1.917 18332 1860 1 6 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.027 0.096 18332 1861 1 6 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.339 0.075 18332 1862 1 6 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.939 0.399 18332 1863 1 6 . 1 1 28 28 ARG H H 49 7.941 7.941 8.081 -0.140 18332 1864 1 6 . 1 1 29 29 ASP N N 50 119.598 119.598 119.657 -0.059 18332 1865 1 6 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.358 -0.197 18332 1866 1 6 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.304 1.277 18332 1867 1 6 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.669 3.100 18332 1868 1 6 . 1 1 29 29 ASP H H 50 8.250 8.250 8.061 0.189 18332 1869 1 6 . 1 1 30 30 TYR N N 51 119.757 119.757 117.422 2.335 18332 1870 1 6 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.453 2.163 18332 1871 1 6 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.114 0.555 18332 1872 1 6 . 1 1 30 30 TYR H H 51 8.680 8.680 7.500 1.180 18332 1873 1 6 . 1 1 31 31 GLN N N 52 115.572 115.572 118.387 -2.815 18332 1874 1 6 . 1 1 31 31 GLN HA H 52 4.126 4.126 4.086 0.040 18332 1875 1 6 . 1 1 31 31 GLN C C 52 178.235 178.235 178.337 -0.102 18332 1876 1 6 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.758 0.498 18332 1877 1 6 . 1 1 31 31 GLN H H 52 8.287 8.287 8.502 -0.215 18332 1878 1 6 . 1 1 32 32 GLN N N 53 114.416 114.416 118.359 -3.943 18332 1879 1 6 . 1 1 32 32 GLN C C 53 177.224 177.224 176.366 0.858 18332 1880 1 6 . 1 1 32 32 GLN CA C 53 57.673 57.673 56.815 0.858 18332 1881 1 6 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.953 0.472 18332 1882 1 6 . 1 1 32 32 GLN H H 53 8.848 8.848 7.924 0.924 18332 1883 1 6 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.974 0.265 18332 1884 1 6 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.086 0.626 18332 1885 1 6 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.215 1.037 18332 1886 1 6 . 1 1 46 46 GLY N N 67 108.542 108.542 110.870 -2.328 18332 1887 1 6 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.646 1.264 18332 1888 1 6 . 1 1 46 46 GLY H H 67 8.027 8.027 8.258 -0.231 18332 1889 1 6 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.544 -0.415 18332 1890 1 6 . 1 1 50 50 PRO C C 71 176.009 176.009 175.982 0.027 18332 1891 1 6 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.986 -0.097 18332 1892 1 6 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.666 0.103 18332 1893 1 6 . 1 1 51 51 VAL N N 72 123.129 123.129 124.884 -1.755 18332 1894 1 6 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.121 0.045 18332 1895 1 6 . 1 1 51 51 VAL C C 72 174.364 174.364 175.201 -0.837 18332 1896 1 6 . 1 1 51 51 VAL CA C 72 62.794 62.794 62.331 0.463 18332 1897 1 6 . 1 1 51 51 VAL CB C 72 32.947 32.947 31.658 1.289 18332 1898 1 6 . 1 1 51 51 VAL H H 72 8.537 8.537 8.144 0.393 18332 1899 1 6 . 1 1 52 52 ALA N N 73 128.689 128.689 132.146 -3.457 18332 1900 1 6 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.058 0.379 18332 1901 1 6 . 1 1 52 52 ALA C C 73 176.104 176.104 176.626 -0.522 18332 1902 1 6 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.305 -0.998 18332 1903 1 6 . 1 1 52 52 ALA CB C 73 21.672 21.672 19.861 1.811 18332 1904 1 6 . 1 1 52 52 ALA H H 73 8.272 8.272 8.396 -0.124 18332 1905 1 6 . 1 1 53 53 TRP N N 74 122.550 122.550 124.332 -1.782 18332 1906 1 6 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.159 -0.269 18332 1907 1 6 . 1 1 53 53 TRP C C 74 174.515 174.515 173.367 1.148 18332 1908 1 6 . 1 1 53 53 TRP CA C 74 56.883 56.883 54.881 2.002 18332 1909 1 6 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.516 0.604 18332 1910 1 6 . 1 1 53 53 TRP H H 74 9.301 9.301 8.813 0.488 18332 1911 1 6 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.181 0.243 18332 1912 1 6 . 1 1 54 54 VAL C C 75 174.906 174.906 175.093 -0.187 18332 1913 1 6 . 1 1 54 54 VAL CA C 75 60.326 60.326 60.255 0.071 18332 1914 1 6 . 1 1 54 54 VAL CB C 75 34.985 34.985 33.894 1.091 18332 1915 1 6 . 1 1 55 55 SER N N 76 121.442 121.442 122.948 -1.506 18332 1916 1 6 . 1 1 55 55 SER HA H 76 4.427 4.427 4.656 -0.229 18332 1917 1 6 . 1 1 55 55 SER CA C 76 55.979 55.979 57.252 -1.273 18332 1918 1 6 . 1 1 55 55 SER CB C 76 62.223 62.223 63.572 -1.349 18332 1919 1 6 . 1 1 55 55 SER H H 76 7.855 7.855 8.475 -0.620 18332 1920 1 6 . 1 1 56 56 LEU N N 77 129.932 129.932 128.800 1.132 18332 1921 1 6 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.059 -0.230 18332 1922 1 6 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.345 -0.088 18332 1923 1 6 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.581 0.263 18332 1924 1 6 . 1 1 56 56 LEU H H 77 8.256 8.256 9.113 -0.857 18332 1925 1 6 . 1 1 57 57 GLN N N 78 115.179 115.179 116.742 -1.563 18332 1926 1 6 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.206 -0.020 18332 1927 1 6 . 1 1 57 57 GLN CA C 78 57.730 57.730 57.682 0.048 18332 1928 1 6 . 1 1 57 57 GLN CB C 78 28.156 28.156 27.861 0.295 18332 1929 1 6 . 1 1 57 57 GLN H H 78 8.614 8.614 8.680 -0.066 18332 1930 1 6 . 1 1 58 58 ASP N N 79 116.803 116.803 117.079 -0.276 18332 1931 1 6 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.725 0.176 18332 1932 1 6 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.663 0.598 18332 1933 1 6 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.233 0.776 18332 1934 1 6 . 1 1 58 58 ASP H H 79 7.486 7.486 7.705 -0.219 18332 1935 1 6 . 1 1 59 59 ILE N N 80 121.887 121.887 121.550 0.337 18332 1936 1 6 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.892 0.452 18332 1937 1 6 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.881 1.516 18332 1938 1 6 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.091 2.705 18332 1939 1 6 . 1 1 59 59 ILE H H 80 7.278 7.278 7.563 -0.285 18332 1940 1 6 . 1 1 60 60 GLN N N 81 126.140 126.140 126.187 -0.047 18332 1941 1 6 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.809 0.174 18332 1942 1 6 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.180 -0.015 18332 1943 1 6 . 1 1 60 60 GLN CB C 81 32.639 32.639 32.807 -0.168 18332 1944 1 6 . 1 1 60 60 GLN H H 81 8.318 8.318 8.260 0.058 18332 1945 1 6 . 1 1 61 61 GLY N N 82 111.215 111.215 108.075 3.140 18332 1946 1 6 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.745 1.099 18332 1947 1 6 . 1 1 61 61 GLY H H 82 8.484 8.484 8.322 0.162 18332 1948 1 6 . 1 1 62 62 LYS N N 83 119.467 119.467 120.192 -0.725 18332 1949 1 6 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.342 -0.356 18332 1950 1 6 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.662 1.586 18332 1951 1 6 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.087 -0.586 18332 1952 1 6 . 1 1 62 62 LYS H H 83 7.669 7.669 7.870 -0.201 18332 1953 1 6 . 1 1 63 63 ASP N N 84 124.240 124.240 122.982 1.258 18332 1954 1 6 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.172 0.009 18332 1955 1 6 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.873 -0.844 18332 1956 1 6 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.277 -1.019 18332 1957 1 6 . 1 1 63 63 ASP H H 84 9.052 9.052 8.899 0.153 18332 1958 1 6 . 1 1 64 64 ASP N N 85 110.367 110.367 116.199 -5.832 18332 1959 1 6 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.692 -0.452 18332 1960 1 6 . 1 1 64 64 ASP CA C 85 56.115 56.115 54.064 2.051 18332 1961 1 6 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.934 -2.466 18332 1962 1 6 . 1 1 64 64 ASP H H 85 8.261 8.261 8.165 0.096 18332 1963 1 6 . 1 1 65 65 LYS N N 86 119.587 119.587 121.527 -1.940 18332 1964 1 6 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.401 -0.049 18332 1965 1 6 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.354 -0.136 18332 1966 1 6 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.949 -0.531 18332 1967 1 6 . 1 1 65 65 LYS H H 86 7.460 7.460 7.649 -0.189 18332 1968 1 6 . 1 1 66 66 TRP N N 87 121.490 121.490 123.689 -2.199 18332 1969 1 6 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.115 0.192 18332 1970 1 6 . 1 1 66 66 TRP C C 87 175.839 175.839 175.165 0.674 18332 1971 1 6 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.014 -0.180 18332 1972 1 6 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.584 0.633 18332 1973 1 6 . 1 1 66 66 TRP H H 87 8.903 8.903 9.129 -0.226 18332 1974 1 6 . 1 1 67 67 SER N N 88 118.488 118.488 115.910 2.578 18332 1975 1 6 . 1 1 67 67 SER HA H 88 5.236 5.236 5.565 -0.329 18332 1976 1 6 . 1 1 67 67 SER CA C 88 57.197 57.197 56.111 1.086 18332 1977 1 6 . 1 1 67 67 SER CB C 88 63.945 63.945 64.590 -0.645 18332 1978 1 6 . 1 1 67 67 SER H H 88 9.382 9.382 9.424 -0.042 18332 1979 1 6 . 1 1 68 68 VAL N N 89 127.693 127.693 128.381 -0.688 18332 1980 1 6 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.323 0.297 18332 1981 1 6 . 1 1 68 68 VAL CA C 89 59.246 59.246 60.698 -1.452 18332 1982 1 6 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.187 3.462 18332 1983 1 6 . 1 1 68 68 VAL H H 89 9.360 9.360 8.609 0.751 18332 1984 1 6 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.287 -0.210 18332 1985 1 6 . 1 1 69 69 PRO C C 90 174.726 174.726 176.593 -1.867 18332 1986 1 6 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.844 -0.878 18332 1987 1 6 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.642 -0.547 18332 1988 1 6 . 1 1 70 70 LEU N N 91 126.522 126.522 120.680 5.842 18332 1989 1 6 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.213 0.605 18332 1990 1 6 . 1 1 70 70 LEU C C 91 173.906 173.906 175.767 -1.861 18332 1991 1 6 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.610 -0.632 18332 1992 1 6 . 1 1 70 70 LEU CB C 91 46.386 46.386 40.746 5.639 18332 1993 1 6 . 1 1 70 70 LEU H H 91 8.767 8.767 8.147 0.620 18332 1994 1 6 . 1 1 71 71 THR HA H 92 5.105 5.105 4.396 0.709 18332 1995 1 6 . 1 1 71 71 THR H H 92 9.034 9.034 7.559 1.475 18332 1996 1 6 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.756 -0.224 18332 1997 1 6 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.785 0.548 18332 1998 1 6 . 1 1 72 72 VAL CB C 93 33.826 33.826 35.025 -1.199 18332 1999 1 6 . 1 1 73 73 ARG N N 94 126.565 126.565 128.041 -1.476 18332 2000 1 6 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.503 0.397 18332 2001 1 6 . 1 1 73 73 ARG CA C 94 55.931 55.931 55.866 0.065 18332 2002 1 6 . 1 1 73 73 ARG CB C 94 31.104 31.104 30.407 0.697 18332 2003 1 6 . 1 1 73 73 ARG H H 94 8.833 8.833 9.264 -0.431 18332 2004 1 6 . 1 1 74 74 GLY N N 95 112.938 112.938 111.999 0.939 18332 2005 1 6 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.884 -0.430 18332 2006 1 6 . 1 1 74 74 GLY H H 95 8.562 8.562 8.257 0.305 18332 2007 1 6 . 1 1 75 75 LYS N N 96 119.229 119.229 124.433 -5.204 18332 2008 1 6 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.336 -0.093 18332 2009 1 6 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.689 1.606 18332 2010 1 6 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.681 -0.084 18332 2011 1 6 . 1 1 75 75 LYS H H 96 8.074 8.074 8.536 -0.462 18332 2012 1 6 . 1 1 76 76 SER N N 97 111.880 111.880 114.147 -2.267 18332 2013 1 6 . 1 1 76 76 SER HA H 97 4.625 4.625 4.480 0.145 18332 2014 1 6 . 1 1 76 76 SER CA C 97 58.593 58.593 58.456 0.137 18332 2015 1 6 . 1 1 76 76 SER CB C 97 64.106 64.106 63.263 0.843 18332 2016 1 6 . 1 1 76 76 SER H H 97 8.828 8.828 8.133 0.695 18332 2017 1 6 . 1 1 77 77 ALA N N 98 122.995 122.995 124.550 -1.555 18332 2018 1 6 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.511 -0.390 18332 2019 1 6 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.215 0.003 18332 2020 1 6 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.377 1.489 18332 2021 1 6 . 1 1 77 77 ALA H H 98 7.341 7.341 7.182 0.159 18332 2022 1 6 . 1 1 78 78 ASP N N 99 115.649 115.649 119.202 -3.553 18332 2023 1 6 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.723 0.712 18332 2024 1 6 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.386 -1.242 18332 2025 1 6 . 1 1 78 78 ASP CB C 99 43.392 43.392 42.952 0.440 18332 2026 1 6 . 1 1 78 78 ASP H H 99 8.206 8.206 8.344 -0.138 18332 2027 1 6 . 1 1 79 79 ILE N N 100 120.032 120.032 119.897 0.135 18332 2028 1 6 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.447 -0.270 18332 2029 1 6 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.295 0.265 18332 2030 1 6 . 1 1 79 79 ILE CB C 100 41.095 41.095 41.052 0.043 18332 2031 1 6 . 1 1 79 79 ILE H H 100 9.039 9.039 8.141 0.898 18332 2032 1 6 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.894 -0.115 18332 2033 1 6 . 1 1 83 83 VAL CA C 104 61.192 61.192 61.123 0.069 18332 2034 1 6 . 1 1 83 83 VAL CB C 104 31.896 31.896 35.330 -3.434 18332 2035 1 6 . 1 1 84 84 SER N N 105 124.376 124.376 123.466 0.910 18332 2036 1 6 . 1 1 84 84 SER HA H 105 5.393 5.393 5.084 0.309 18332 2037 1 6 . 1 1 84 84 SER CA C 105 56.419 56.419 58.055 -1.636 18332 2038 1 6 . 1 1 84 84 SER CB C 105 63.496 63.496 63.727 -0.231 18332 2039 1 6 . 1 1 84 84 SER H H 105 8.973 8.973 9.233 -0.260 18332 2040 1 6 . 1 1 85 85 VAL N N 106 127.349 127.349 128.113 -0.764 18332 2041 1 6 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.259 -0.169 18332 2042 1 6 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.638 0.205 18332 2043 1 6 . 1 1 85 85 VAL CB C 106 34.995 34.995 32.135 2.860 18332 2044 1 6 . 1 1 85 85 VAL H H 106 9.254 9.254 9.077 0.177 18332 2045 1 6 . 1 1 86 86 ASP N N 107 126.522 126.522 128.757 -2.235 18332 2046 1 6 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.047 0.102 18332 2047 1 6 . 1 1 86 86 ASP CA C 107 52.528 52.528 54.047 -1.519 18332 2048 1 6 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.430 -0.736 18332 2049 1 6 . 1 1 86 86 ASP H H 107 8.877 8.877 8.634 0.243 18332 2050 1 6 . 1 1 87 87 CYS N N 108 120.863 120.863 126.304 -5.441 18332 2051 1 6 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.348 0.480 18332 2052 1 6 . 1 1 87 87 CYS CA C 108 57.070 57.070 60.996 -3.926 18332 2053 1 6 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.625 13.369 18332 2054 1 6 . 1 1 87 87 CYS H H 108 8.989 8.989 9.349 -0.360 18332 2055 1 6 . 1 1 88 88 LYS N N 109 118.800 118.800 120.458 -1.658 18332 2056 1 6 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.134 0.250 18332 2057 1 6 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.584 -0.166 18332 2058 1 6 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.934 0.691 18332 2059 1 6 . 1 1 88 88 LYS H H 109 8.374 8.374 8.875 -0.501 18332 2060 1 6 . 1 1 89 89 ALA N N 110 119.495 119.495 118.850 0.645 18332 2061 1 6 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.401 -0.116 18332 2062 1 6 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.071 0.150 18332 2063 1 6 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.309 0.528 18332 2064 1 6 . 1 1 89 89 ALA H H 110 7.777 7.777 7.662 0.115 18332 2065 1 6 . 1 1 90 90 GLY N N 111 107.111 107.111 107.702 -0.591 18332 2066 1 6 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.204 2.541 18332 2067 1 6 . 1 1 90 90 GLY H H 111 8.084 8.084 7.642 0.442 18332 2068 1 6 . 1 1 91 91 MET N N 112 118.682 118.682 117.789 0.893 18332 2069 1 6 . 1 1 91 91 MET HA H 112 5.426 5.426 4.602 0.824 18332 2070 1 6 . 1 1 91 91 MET CA C 112 53.755 53.755 53.980 -0.225 18332 2071 1 6 . 1 1 91 91 MET CB C 112 37.293 37.293 37.115 0.178 18332 2072 1 6 . 1 1 91 91 MET H H 112 7.731 7.731 7.829 -0.098 18332 2073 1 6 . 1 1 92 92 ALA N N 113 123.295 123.295 121.907 1.388 18332 2074 1 6 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.173 0.124 18332 2075 1 6 . 1 1 92 92 ALA CA C 113 50.306 50.306 50.963 -0.657 18332 2076 1 6 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.241 2.101 18332 2077 1 6 . 1 1 92 92 ALA H H 113 9.225 9.225 8.289 0.936 18332 2078 1 6 . 1 1 93 93 GLU N N 114 120.553 120.553 125.099 -4.546 18332 2079 1 6 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.596 0.752 18332 2080 1 6 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.545 0.176 18332 2081 1 6 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.843 0.687 18332 2082 1 6 . 1 1 93 93 GLU H H 114 8.840 8.840 8.584 0.256 18332 2083 1 7 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.831 0.745 18332 2084 1 7 . 1 1 2 2 ASN CB C 23 38.913 38.913 39.714 -0.801 18332 2085 1 7 . 1 1 3 3 ASN N N 24 119.074 119.074 121.912 -2.838 18332 2086 1 7 . 1 1 3 3 ASN C C 24 175.201 175.201 174.662 0.539 18332 2087 1 7 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.887 -0.278 18332 2088 1 7 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.874 0.011 18332 2089 1 7 . 1 1 3 3 ASN H H 24 8.546 8.546 8.725 -0.179 18332 2090 1 7 . 1 1 4 4 GLU N N 25 120.681 120.681 117.661 3.020 18332 2091 1 7 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.157 0.355 18332 2092 1 7 . 1 1 4 4 GLU C C 25 176.957 176.957 175.184 1.773 18332 2093 1 7 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.120 0.987 18332 2094 1 7 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.410 1.093 18332 2095 1 7 . 1 1 4 4 GLU H H 25 8.431 8.431 8.423 0.008 18332 2096 1 7 . 1 1 5 5 THR N N 26 113.493 113.493 111.957 1.536 18332 2097 1 7 . 1 1 5 5 THR HA H 26 4.332 4.332 4.399 -0.067 18332 2098 1 7 . 1 1 5 5 THR C C 26 174.268 174.268 174.685 -0.417 18332 2099 1 7 . 1 1 5 5 THR CA C 26 61.970 61.970 62.447 -0.477 18332 2100 1 7 . 1 1 5 5 THR CB C 26 70.089 70.089 69.211 0.878 18332 2101 1 7 . 1 1 5 5 THR H H 26 8.198 8.198 7.975 0.223 18332 2102 1 7 . 1 1 6 6 SER N N 27 117.653 117.653 120.733 -3.080 18332 2103 1 7 . 1 1 6 6 SER HA H 27 5.077 5.077 4.653 0.424 18332 2104 1 7 . 1 1 6 6 SER C C 27 174.087 174.087 174.725 -0.638 18332 2105 1 7 . 1 1 6 6 SER CA C 27 57.821 57.821 58.000 -0.179 18332 2106 1 7 . 1 1 6 6 SER CB C 27 64.827 64.827 63.758 1.069 18332 2107 1 7 . 1 1 6 6 SER H H 27 8.180 8.180 8.681 -0.501 18332 2108 1 7 . 1 1 8 8 SER HA H 29 5.455 5.455 4.695 0.760 18332 2109 1 7 . 1 1 8 8 SER C C 29 174.725 174.725 172.947 1.778 18332 2110 1 7 . 1 1 8 8 SER CA C 29 57.885 57.885 57.802 0.083 18332 2111 1 7 . 1 1 8 8 SER CB C 29 63.990 63.990 63.960 0.030 18332 2112 1 7 . 1 1 9 9 VAL N N 30 118.961 118.961 123.937 -4.976 18332 2113 1 7 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.375 0.627 18332 2114 1 7 . 1 1 9 9 VAL C C 30 175.300 175.300 174.662 0.638 18332 2115 1 7 . 1 1 9 9 VAL CA C 30 58.828 58.828 62.538 -3.710 18332 2116 1 7 . 1 1 9 9 VAL CB C 30 36.058 36.058 35.498 0.560 18332 2117 1 7 . 1 1 9 9 VAL H H 30 9.435 9.435 8.439 0.996 18332 2118 1 7 . 1 1 10 10 THR N N 31 116.623 116.623 122.056 -5.433 18332 2119 1 7 . 1 1 10 10 THR HA H 31 4.726 4.726 4.631 0.095 18332 2120 1 7 . 1 1 10 10 THR C C 31 173.102 173.102 173.468 -0.366 18332 2121 1 7 . 1 1 10 10 THR CA C 31 63.291 63.291 60.458 2.833 18332 2122 1 7 . 1 1 10 10 THR CB C 31 69.490 69.490 69.334 0.156 18332 2123 1 7 . 1 1 10 10 THR H H 31 8.284 8.284 8.130 0.154 18332 2124 1 7 . 1 1 11 11 PHE N N 32 129.214 129.214 124.075 5.139 18332 2125 1 7 . 1 1 11 11 PHE HA H 32 4.167 4.167 5.083 -0.916 18332 2126 1 7 . 1 1 11 11 PHE C C 32 172.082 172.082 172.880 -0.798 18332 2127 1 7 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.129 1.274 18332 2128 1 7 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.260 0.058 18332 2129 1 7 . 1 1 11 11 PHE H H 32 8.029 8.029 7.435 0.594 18332 2130 1 7 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.835 -0.705 18332 2131 1 7 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.689 0.196 18332 2132 1 7 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.173 -0.738 18332 2133 1 7 . 1 1 13 13 LYS N N 34 120.291 120.291 123.950 -3.659 18332 2134 1 7 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.403 -0.231 18332 2135 1 7 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.811 1.066 18332 2136 1 7 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.641 -1.789 18332 2137 1 7 . 1 1 13 13 LYS H H 34 7.980 7.980 8.722 -0.742 18332 2138 1 7 . 1 1 14 14 CYS N N 35 116.206 116.206 117.248 -1.042 18332 2139 1 7 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.894 0.187 18332 2140 1 7 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.681 -2.636 18332 2141 1 7 . 1 1 14 14 CYS CB C 35 40.904 40.904 27.808 13.096 18332 2142 1 7 . 1 1 14 14 CYS H H 35 8.056 8.056 8.233 -0.177 18332 2143 1 7 . 1 1 15 15 GLU N N 36 122.110 122.110 124.297 -2.187 18332 2144 1 7 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.178 -0.161 18332 2145 1 7 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.691 0.686 18332 2146 1 7 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.771 0.081 18332 2147 1 7 . 1 1 15 15 GLU H H 36 8.949 8.949 8.727 0.222 18332 2148 1 7 . 1 1 16 16 ASP N N 37 115.460 115.460 118.756 -3.296 18332 2149 1 7 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.757 -0.171 18332 2150 1 7 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.131 0.816 18332 2151 1 7 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.425 -1.374 18332 2152 1 7 . 1 1 16 16 ASP H H 37 8.947 8.947 8.260 0.687 18332 2153 1 7 . 1 1 17 17 LEU N N 38 119.514 119.514 122.006 -2.492 18332 2154 1 7 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.312 0.238 18332 2155 1 7 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.634 -0.834 18332 2156 1 7 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.654 0.637 18332 2157 1 7 . 1 1 17 17 LEU H H 38 7.468 7.468 7.586 -0.118 18332 2158 1 7 . 1 1 18 18 ASP N N 39 118.819 118.819 121.314 -2.495 18332 2159 1 7 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.838 -0.007 18332 2160 1 7 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.115 -1.854 18332 2161 1 7 . 1 1 18 18 ASP CB C 39 41.863 41.863 44.071 -2.208 18332 2162 1 7 . 1 1 18 18 ASP H H 39 7.645 7.645 8.153 -0.508 18332 2163 1 7 . 1 1 19 19 ALA N N 40 120.945 120.945 122.076 -1.131 18332 2164 1 7 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.269 -0.067 18332 2165 1 7 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.089 0.601 18332 2166 1 7 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.668 -0.351 18332 2167 1 7 . 1 1 19 19 ALA H H 40 8.457 8.457 8.626 -0.169 18332 2168 1 7 . 1 1 20 20 ALA N N 41 117.582 117.582 120.474 -2.892 18332 2169 1 7 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.032 -0.111 18332 2170 1 7 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.952 0.090 18332 2171 1 7 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.070 -0.297 18332 2172 1 7 . 1 1 20 20 ALA H H 41 7.944 7.944 8.319 -0.375 18332 2173 1 7 . 1 1 21 21 GLY N N 42 109.614 109.614 107.226 2.388 18332 2174 1 7 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.647 0.422 18332 2175 1 7 . 1 1 21 21 GLY H H 42 8.278 8.278 7.511 0.767 18332 2176 1 7 . 1 1 22 22 ILE N N 43 126.734 126.734 123.600 3.134 18332 2177 1 7 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.443 0.288 18332 2178 1 7 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.515 -1.901 18332 2179 1 7 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.779 -0.939 18332 2180 1 7 . 1 1 22 22 ILE H H 43 8.631 8.631 8.342 0.289 18332 2181 1 7 . 1 1 23 23 ALA N N 44 123.871 123.871 121.437 2.434 18332 2182 1 7 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.866 -0.190 18332 2183 1 7 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.551 0.237 18332 2184 1 7 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.782 0.925 18332 2185 1 7 . 1 1 23 23 ALA H H 44 8.347 8.347 8.010 0.337 18332 2186 1 7 . 1 1 24 24 ALA N N 45 117.860 117.860 120.146 -2.286 18332 2187 1 7 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.050 -0.003 18332 2188 1 7 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.924 0.144 18332 2189 1 7 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.082 0.095 18332 2190 1 7 . 1 1 24 24 ALA H H 45 7.593 7.593 7.638 -0.045 18332 2191 1 7 . 1 1 25 25 SER N N 46 115.177 115.177 114.436 0.741 18332 2192 1 7 . 1 1 25 25 SER HA H 46 4.103 4.103 4.294 -0.191 18332 2193 1 7 . 1 1 25 25 SER CA C 46 62.044 62.044 61.486 0.558 18332 2194 1 7 . 1 1 25 25 SER CB C 46 63.061 63.061 63.239 -0.178 18332 2195 1 7 . 1 1 25 25 SER H H 46 8.086 8.086 8.149 -0.063 18332 2196 1 7 . 1 1 26 26 VAL N N 47 123.762 123.762 123.146 0.616 18332 2197 1 7 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.717 0.114 18332 2198 1 7 . 1 1 26 26 VAL CA C 47 67.401 67.401 65.031 2.370 18332 2199 1 7 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.785 -0.010 18332 2200 1 7 . 1 1 26 26 VAL H H 47 8.733 8.733 8.539 0.194 18332 2201 1 7 . 1 1 27 27 LYS N N 48 118.412 118.412 120.245 -1.833 18332 2202 1 7 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.092 -0.363 18332 2203 1 7 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.408 0.834 18332 2204 1 7 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.047 0.649 18332 2205 1 7 . 1 1 27 27 LYS H H 48 7.931 7.931 8.192 -0.261 18332 2206 1 7 . 1 1 28 28 ARG N N 49 116.894 116.894 119.417 -2.523 18332 2207 1 7 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.035 0.088 18332 2208 1 7 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.043 0.371 18332 2209 1 7 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.644 0.694 18332 2210 1 7 . 1 1 28 28 ARG H H 49 7.941 7.941 8.062 -0.121 18332 2211 1 7 . 1 1 29 29 ASP N N 50 119.598 119.598 119.145 0.453 18332 2212 1 7 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.305 -0.144 18332 2213 1 7 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.780 0.801 18332 2214 1 7 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.762 3.007 18332 2215 1 7 . 1 1 29 29 ASP H H 50 8.250 8.250 8.005 0.245 18332 2216 1 7 . 1 1 30 30 TYR N N 51 119.757 119.757 118.150 1.607 18332 2217 1 7 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.835 1.780 18332 2218 1 7 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.100 0.568 18332 2219 1 7 . 1 1 30 30 TYR H H 51 8.680 8.680 7.657 1.023 18332 2220 1 7 . 1 1 31 31 GLN N N 52 115.572 115.572 119.584 -4.012 18332 2221 1 7 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.993 0.133 18332 2222 1 7 . 1 1 31 31 GLN C C 52 178.235 178.235 178.730 -0.495 18332 2223 1 7 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.866 0.390 18332 2224 1 7 . 1 1 31 31 GLN H H 52 8.287 8.287 8.362 -0.075 18332 2225 1 7 . 1 1 32 32 GLN N N 53 114.416 114.416 119.830 -5.414 18332 2226 1 7 . 1 1 32 32 GLN C C 53 177.224 177.224 176.871 0.353 18332 2227 1 7 . 1 1 32 32 GLN CA C 53 57.673 57.673 57.898 -0.225 18332 2228 1 7 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.724 0.701 18332 2229 1 7 . 1 1 32 32 GLN H H 53 8.848 8.848 8.133 0.715 18332 2230 1 7 . 1 1 45 45 VAL HA H 66 4.239 4.239 4.346 -0.107 18332 2231 1 7 . 1 1 45 45 VAL CA C 66 63.712 63.712 62.667 1.045 18332 2232 1 7 . 1 1 45 45 VAL CB C 66 32.252 32.252 32.568 -0.316 18332 2233 1 7 . 1 1 46 46 GLY N N 67 108.542 108.542 109.117 -0.575 18332 2234 1 7 . 1 1 46 46 GLY CA C 67 45.910 45.910 45.284 0.626 18332 2235 1 7 . 1 1 46 46 GLY H H 67 8.027 8.027 7.922 0.105 18332 2236 1 7 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.713 -0.584 18332 2237 1 7 . 1 1 50 50 PRO C C 71 176.009 176.009 176.618 -0.609 18332 2238 1 7 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.820 0.069 18332 2239 1 7 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.409 0.360 18332 2240 1 7 . 1 1 51 51 VAL N N 72 123.129 123.129 124.783 -1.654 18332 2241 1 7 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.191 -0.025 18332 2242 1 7 . 1 1 51 51 VAL C C 72 174.364 174.364 174.906 -0.542 18332 2243 1 7 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.816 0.978 18332 2244 1 7 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.791 0.156 18332 2245 1 7 . 1 1 51 51 VAL H H 72 8.537 8.537 7.926 0.612 18332 2246 1 7 . 1 1 52 52 ALA N N 73 128.689 128.689 130.993 -2.304 18332 2247 1 7 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.357 0.080 18332 2248 1 7 . 1 1 52 52 ALA C C 73 176.104 176.104 176.675 -0.571 18332 2249 1 7 . 1 1 52 52 ALA CA C 73 50.307 50.307 50.700 -0.393 18332 2250 1 7 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.861 0.811 18332 2251 1 7 . 1 1 52 52 ALA H H 73 8.272 8.272 8.507 -0.235 18332 2252 1 7 . 1 1 53 53 TRP N N 74 122.550 122.550 122.870 -0.320 18332 2253 1 7 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.034 -0.144 18332 2254 1 7 . 1 1 53 53 TRP C C 74 174.515 174.515 172.798 1.717 18332 2255 1 7 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.459 1.424 18332 2256 1 7 . 1 1 53 53 TRP CB C 74 32.120 32.120 32.127 -0.007 18332 2257 1 7 . 1 1 53 53 TRP H H 74 9.301 9.301 9.118 0.183 18332 2258 1 7 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.741 -0.317 18332 2259 1 7 . 1 1 54 54 VAL C C 75 174.906 174.906 175.230 -0.324 18332 2260 1 7 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.391 0.935 18332 2261 1 7 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.985 0.000 18332 2262 1 7 . 1 1 55 55 SER N N 76 121.442 121.442 123.673 -2.231 18332 2263 1 7 . 1 1 55 55 SER HA H 76 4.427 4.427 4.749 -0.322 18332 2264 1 7 . 1 1 55 55 SER CA C 76 55.979 55.979 57.463 -1.484 18332 2265 1 7 . 1 1 55 55 SER CB C 76 62.223 62.223 63.387 -1.164 18332 2266 1 7 . 1 1 55 55 SER H H 76 7.855 7.855 8.250 -0.395 18332 2267 1 7 . 1 1 56 56 LEU N N 77 129.932 129.932 129.834 0.098 18332 2268 1 7 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.056 -0.227 18332 2269 1 7 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.659 -0.402 18332 2270 1 7 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.598 0.246 18332 2271 1 7 . 1 1 56 56 LEU H H 77 8.256 8.256 9.134 -0.878 18332 2272 1 7 . 1 1 57 57 GLN N N 78 115.179 115.179 117.363 -2.184 18332 2273 1 7 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.215 -0.029 18332 2274 1 7 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.026 -0.297 18332 2275 1 7 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.092 0.064 18332 2276 1 7 . 1 1 57 57 GLN H H 78 8.614 8.614 8.673 -0.059 18332 2277 1 7 . 1 1 58 58 ASP N N 79 116.803 116.803 117.025 -0.222 18332 2278 1 7 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.776 0.125 18332 2279 1 7 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.258 1.003 18332 2280 1 7 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.151 0.856 18332 2281 1 7 . 1 1 58 58 ASP H H 79 7.486 7.486 7.700 -0.214 18332 2282 1 7 . 1 1 59 59 ILE N N 80 121.887 121.887 121.769 0.118 18332 2283 1 7 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.967 0.377 18332 2284 1 7 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.800 1.597 18332 2285 1 7 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.148 2.648 18332 2286 1 7 . 1 1 59 59 ILE H H 80 7.278 7.278 7.611 -0.333 18332 2287 1 7 . 1 1 60 60 GLN N N 81 126.140 126.140 126.345 -0.205 18332 2288 1 7 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.852 0.131 18332 2289 1 7 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.125 0.040 18332 2290 1 7 . 1 1 60 60 GLN CB C 81 32.639 32.639 33.105 -0.466 18332 2291 1 7 . 1 1 60 60 GLN H H 81 8.318 8.318 8.351 -0.033 18332 2292 1 7 . 1 1 61 61 GLY N N 82 111.215 111.215 107.583 3.632 18332 2293 1 7 . 1 1 61 61 GLY CA C 82 45.844 45.844 45.015 0.829 18332 2294 1 7 . 1 1 61 61 GLY H H 82 8.484 8.484 8.154 0.330 18332 2295 1 7 . 1 1 62 62 LYS N N 83 119.467 119.467 120.307 -0.840 18332 2296 1 7 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.417 -0.431 18332 2297 1 7 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.575 1.673 18332 2298 1 7 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.661 -1.160 18332 2299 1 7 . 1 1 62 62 LYS H H 83 7.669 7.669 8.004 -0.335 18332 2300 1 7 . 1 1 63 63 ASP N N 84 124.240 124.240 121.749 2.491 18332 2301 1 7 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.233 -0.052 18332 2302 1 7 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.840 -0.811 18332 2303 1 7 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.237 -0.979 18332 2304 1 7 . 1 1 63 63 ASP H H 84 9.052 9.052 8.700 0.352 18332 2305 1 7 . 1 1 64 64 ASP N N 85 110.367 110.367 116.868 -6.501 18332 2306 1 7 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.569 -0.329 18332 2307 1 7 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.782 2.333 18332 2308 1 7 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.771 -2.303 18332 2309 1 7 . 1 1 64 64 ASP H H 85 8.261 8.261 8.305 -0.044 18332 2310 1 7 . 1 1 65 65 LYS N N 86 119.587 119.587 121.397 -1.810 18332 2311 1 7 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.443 -0.091 18332 2312 1 7 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.312 -0.094 18332 2313 1 7 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.856 -0.438 18332 2314 1 7 . 1 1 65 65 LYS H H 86 7.460 7.460 7.752 -0.292 18332 2315 1 7 . 1 1 66 66 TRP N N 87 121.490 121.490 122.181 -0.691 18332 2316 1 7 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.143 0.164 18332 2317 1 7 . 1 1 66 66 TRP C C 87 175.839 175.839 175.420 0.419 18332 2318 1 7 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.201 -0.367 18332 2319 1 7 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.817 0.400 18332 2320 1 7 . 1 1 66 66 TRP H H 87 8.903 8.903 9.271 -0.368 18332 2321 1 7 . 1 1 67 67 SER N N 88 118.488 118.488 115.766 2.722 18332 2322 1 7 . 1 1 67 67 SER HA H 88 5.236 5.236 5.600 -0.364 18332 2323 1 7 . 1 1 67 67 SER CA C 88 57.197 57.197 56.658 0.539 18332 2324 1 7 . 1 1 67 67 SER CB C 88 63.945 63.945 64.805 -0.860 18332 2325 1 7 . 1 1 67 67 SER H H 88 9.382 9.382 9.537 -0.155 18332 2326 1 7 . 1 1 68 68 VAL N N 89 127.693 127.693 127.639 0.054 18332 2327 1 7 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.461 0.159 18332 2328 1 7 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.477 -0.231 18332 2329 1 7 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.747 2.902 18332 2330 1 7 . 1 1 68 68 VAL H H 89 9.360 9.360 8.970 0.390 18332 2331 1 7 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.431 -0.354 18332 2332 1 7 . 1 1 69 69 PRO C C 90 174.726 174.726 175.207 -0.481 18332 2333 1 7 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.563 -0.596 18332 2334 1 7 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.903 -0.808 18332 2335 1 7 . 1 1 70 70 LEU N N 91 126.522 126.522 125.833 0.689 18332 2336 1 7 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.316 0.502 18332 2337 1 7 . 1 1 70 70 LEU C C 91 173.906 173.906 176.883 -2.977 18332 2338 1 7 . 1 1 70 70 LEU CA C 91 53.978 53.978 53.730 0.248 18332 2339 1 7 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.134 5.252 18332 2340 1 7 . 1 1 70 70 LEU H H 91 8.767 8.767 8.473 0.294 18332 2341 1 7 . 1 1 71 71 THR HA H 92 5.105 5.105 4.363 0.742 18332 2342 1 7 . 1 1 71 71 THR H H 92 9.034 9.034 8.799 0.235 18332 2343 1 7 . 1 1 72 72 VAL HA H 93 4.532 4.532 5.169 -0.637 18332 2344 1 7 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.281 1.052 18332 2345 1 7 . 1 1 72 72 VAL CB C 93 33.826 33.826 35.023 -1.197 18332 2346 1 7 . 1 1 73 73 ARG N N 94 126.565 126.565 128.096 -1.531 18332 2347 1 7 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.479 0.421 18332 2348 1 7 . 1 1 73 73 ARG CA C 94 55.931 55.931 55.931 -0.000 18332 2349 1 7 . 1 1 73 73 ARG CB C 94 31.104 31.104 30.410 0.694 18332 2350 1 7 . 1 1 73 73 ARG H H 94 8.833 8.833 8.900 -0.067 18332 2351 1 7 . 1 1 74 74 GLY N N 95 112.938 112.938 110.957 1.981 18332 2352 1 7 . 1 1 74 74 GLY CA C 95 44.454 44.454 45.105 -0.652 18332 2353 1 7 . 1 1 74 74 GLY H H 95 8.562 8.562 8.049 0.513 18332 2354 1 7 . 1 1 75 75 LYS N N 96 119.229 119.229 119.731 -0.502 18332 2355 1 7 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.372 -0.129 18332 2356 1 7 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.548 1.747 18332 2357 1 7 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.542 0.055 18332 2358 1 7 . 1 1 75 75 LYS H H 96 8.074 8.074 8.502 -0.428 18332 2359 1 7 . 1 1 76 76 SER N N 97 111.880 111.880 115.571 -3.691 18332 2360 1 7 . 1 1 76 76 SER HA H 97 4.625 4.625 4.488 0.137 18332 2361 1 7 . 1 1 76 76 SER CA C 97 58.593 58.593 57.784 0.809 18332 2362 1 7 . 1 1 76 76 SER CB C 97 64.106 64.106 63.853 0.253 18332 2363 1 7 . 1 1 76 76 SER H H 97 8.828 8.828 8.040 0.788 18332 2364 1 7 . 1 1 77 77 ALA N N 98 122.995 122.995 124.715 -1.720 18332 2365 1 7 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.579 -0.458 18332 2366 1 7 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.384 -0.166 18332 2367 1 7 . 1 1 77 77 ALA CB C 98 21.866 21.866 19.980 1.887 18332 2368 1 7 . 1 1 77 77 ALA H H 98 7.341 7.341 7.472 -0.131 18332 2369 1 7 . 1 1 78 78 ASP N N 99 115.649 115.649 122.656 -7.007 18332 2370 1 7 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.774 0.661 18332 2371 1 7 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.181 -1.037 18332 2372 1 7 . 1 1 78 78 ASP CB C 99 43.392 43.392 42.586 0.806 18332 2373 1 7 . 1 1 78 78 ASP H H 99 8.206 8.206 8.494 -0.288 18332 2374 1 7 . 1 1 79 79 ILE N N 100 120.032 120.032 117.653 2.379 18332 2375 1 7 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.549 -0.372 18332 2376 1 7 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.066 0.494 18332 2377 1 7 . 1 1 79 79 ILE CB C 100 41.095 41.095 36.230 4.864 18332 2378 1 7 . 1 1 79 79 ILE H H 100 9.039 9.039 8.153 0.886 18332 2379 1 7 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.710 0.069 18332 2380 1 7 . 1 1 83 83 VAL CA C 104 61.192 61.192 61.528 -0.336 18332 2381 1 7 . 1 1 83 83 VAL CB C 104 31.896 31.896 33.276 -1.380 18332 2382 1 7 . 1 1 84 84 SER N N 105 124.376 124.376 121.731 2.645 18332 2383 1 7 . 1 1 84 84 SER HA H 105 5.393 5.393 5.323 0.070 18332 2384 1 7 . 1 1 84 84 SER CA C 105 56.419 56.419 56.508 -0.089 18332 2385 1 7 . 1 1 84 84 SER CB C 105 63.496 63.496 63.969 -0.473 18332 2386 1 7 . 1 1 84 84 SER H H 105 8.973 8.973 8.579 0.394 18332 2387 1 7 . 1 1 85 85 VAL N N 106 127.349 127.349 129.640 -2.291 18332 2388 1 7 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.430 -0.340 18332 2389 1 7 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.733 0.110 18332 2390 1 7 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.841 1.154 18332 2391 1 7 . 1 1 85 85 VAL H H 106 9.254 9.254 9.285 -0.031 18332 2392 1 7 . 1 1 86 86 ASP N N 107 126.522 126.522 128.044 -1.522 18332 2393 1 7 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.058 0.091 18332 2394 1 7 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.994 -1.466 18332 2395 1 7 . 1 1 86 86 ASP CB C 107 41.694 41.694 41.481 0.213 18332 2396 1 7 . 1 1 86 86 ASP H H 107 8.877 8.877 8.672 0.205 18332 2397 1 7 . 1 1 87 87 CYS N N 108 120.863 120.863 125.872 -5.009 18332 2398 1 7 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.376 0.452 18332 2399 1 7 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.438 -4.368 18332 2400 1 7 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.716 13.278 18332 2401 1 7 . 1 1 87 87 CYS H H 108 8.989 8.989 9.226 -0.237 18332 2402 1 7 . 1 1 88 88 LYS N N 109 118.800 118.800 119.827 -1.027 18332 2403 1 7 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.171 0.213 18332 2404 1 7 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.340 0.078 18332 2405 1 7 . 1 1 88 88 LYS CB C 109 32.625 32.625 32.143 0.482 18332 2406 1 7 . 1 1 88 88 LYS H H 109 8.374 8.374 9.044 -0.670 18332 2407 1 7 . 1 1 89 89 ALA N N 110 119.495 119.495 118.686 0.809 18332 2408 1 7 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.349 -0.064 18332 2409 1 7 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.184 0.037 18332 2410 1 7 . 1 1 89 89 ALA CB C 110 19.837 19.837 20.057 -0.220 18332 2411 1 7 . 1 1 89 89 ALA H H 110 7.777 7.777 7.551 0.226 18332 2412 1 7 . 1 1 90 90 GLY N N 111 107.111 107.111 105.995 1.116 18332 2413 1 7 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.455 2.290 18332 2414 1 7 . 1 1 90 90 GLY H H 111 8.084 8.084 7.620 0.464 18332 2415 1 7 . 1 1 91 91 MET N N 112 118.682 118.682 117.915 0.767 18332 2416 1 7 . 1 1 91 91 MET HA H 112 5.426 5.426 4.625 0.801 18332 2417 1 7 . 1 1 91 91 MET CA C 112 53.755 53.755 53.968 -0.212 18332 2418 1 7 . 1 1 91 91 MET CB C 112 37.293 37.293 37.074 0.219 18332 2419 1 7 . 1 1 91 91 MET H H 112 7.731 7.731 7.805 -0.074 18332 2420 1 7 . 1 1 92 92 ALA N N 113 123.295 123.295 121.667 1.628 18332 2421 1 7 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.334 -0.037 18332 2422 1 7 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.608 -1.302 18332 2423 1 7 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.605 1.738 18332 2424 1 7 . 1 1 92 92 ALA H H 113 9.225 9.225 8.358 0.867 18332 2425 1 7 . 1 1 93 93 GLU N N 114 120.553 120.553 124.979 -4.426 18332 2426 1 7 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.593 0.755 18332 2427 1 7 . 1 1 93 93 GLU CA C 114 54.721 54.721 55.623 -0.902 18332 2428 1 7 . 1 1 93 93 GLU CB C 114 32.530 32.530 30.708 1.822 18332 2429 1 7 . 1 1 93 93 GLU H H 114 8.840 8.840 8.978 -0.138 18332 2430 1 8 . 1 1 2 2 ASN CA C 23 53.576 53.576 53.129 0.447 18332 2431 1 8 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.081 0.832 18332 2432 1 8 . 1 1 3 3 ASN N N 24 119.074 119.074 122.594 -3.520 18332 2433 1 8 . 1 1 3 3 ASN C C 24 175.201 175.201 173.805 1.396 18332 2434 1 8 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.661 -0.052 18332 2435 1 8 . 1 1 3 3 ASN CB C 24 38.885 38.885 39.806 -0.921 18332 2436 1 8 . 1 1 3 3 ASN H H 24 8.546 8.546 8.434 0.112 18332 2437 1 8 . 1 1 4 4 GLU N N 25 120.681 120.681 125.034 -4.353 18332 2438 1 8 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.451 0.061 18332 2439 1 8 . 1 1 4 4 GLU C C 25 176.957 176.957 175.700 1.257 18332 2440 1 8 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.517 0.590 18332 2441 1 8 . 1 1 4 4 GLU CB C 25 30.502 30.502 30.037 0.465 18332 2442 1 8 . 1 1 4 4 GLU H H 25 8.431 8.431 8.553 -0.122 18332 2443 1 8 . 1 1 5 5 THR N N 26 113.493 113.493 117.792 -4.299 18332 2444 1 8 . 1 1 5 5 THR HA H 26 4.332 4.332 4.560 -0.228 18332 2445 1 8 . 1 1 5 5 THR C C 26 174.268 174.268 173.419 0.849 18332 2446 1 8 . 1 1 5 5 THR CA C 26 61.970 61.970 62.435 -0.465 18332 2447 1 8 . 1 1 5 5 THR CB C 26 70.089 70.089 69.546 0.543 18332 2448 1 8 . 1 1 5 5 THR H H 26 8.198 8.198 8.433 -0.235 18332 2449 1 8 . 1 1 6 6 SER N N 27 117.653 117.653 122.366 -4.713 18332 2450 1 8 . 1 1 6 6 SER HA H 27 5.077 5.077 4.659 0.418 18332 2451 1 8 . 1 1 6 6 SER C C 27 174.087 174.087 174.447 -0.360 18332 2452 1 8 . 1 1 6 6 SER CA C 27 57.821 57.821 58.390 -0.569 18332 2453 1 8 . 1 1 6 6 SER CB C 27 64.827 64.827 64.299 0.528 18332 2454 1 8 . 1 1 6 6 SER H H 27 8.180 8.180 8.408 -0.228 18332 2455 1 8 . 1 1 8 8 SER HA H 29 5.455 5.455 4.551 0.904 18332 2456 1 8 . 1 1 8 8 SER C C 29 174.725 174.725 174.045 0.680 18332 2457 1 8 . 1 1 8 8 SER CA C 29 57.885 57.885 58.347 -0.462 18332 2458 1 8 . 1 1 8 8 SER CB C 29 63.990 63.990 62.864 1.125 18332 2459 1 8 . 1 1 9 9 VAL N N 30 118.961 118.961 125.378 -6.417 18332 2460 1 8 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.303 0.699 18332 2461 1 8 . 1 1 9 9 VAL C C 30 175.300 175.300 174.285 1.015 18332 2462 1 8 . 1 1 9 9 VAL CA C 30 58.828 58.828 62.336 -3.508 18332 2463 1 8 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.567 1.491 18332 2464 1 8 . 1 1 9 9 VAL H H 30 9.435 9.435 8.123 1.312 18332 2465 1 8 . 1 1 10 10 THR N N 31 116.623 116.623 122.967 -6.344 18332 2466 1 8 . 1 1 10 10 THR HA H 31 4.726 4.726 4.661 0.065 18332 2467 1 8 . 1 1 10 10 THR C C 31 173.102 173.102 173.476 -0.374 18332 2468 1 8 . 1 1 10 10 THR CA C 31 63.291 63.291 62.068 1.223 18332 2469 1 8 . 1 1 10 10 THR CB C 31 69.490 69.490 69.515 -0.025 18332 2470 1 8 . 1 1 10 10 THR H H 31 8.284 8.284 8.208 0.076 18332 2471 1 8 . 1 1 11 11 PHE N N 32 129.214 129.214 122.103 7.111 18332 2472 1 8 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.992 -0.825 18332 2473 1 8 . 1 1 11 11 PHE C C 32 172.082 172.082 172.821 -0.739 18332 2474 1 8 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.318 1.085 18332 2475 1 8 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.701 -0.383 18332 2476 1 8 . 1 1 11 11 PHE H H 32 8.029 8.029 7.807 0.222 18332 2477 1 8 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.821 -0.691 18332 2478 1 8 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.480 0.405 18332 2479 1 8 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.316 -0.881 18332 2480 1 8 . 1 1 13 13 LYS N N 34 120.291 120.291 122.966 -2.675 18332 2481 1 8 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.350 -0.178 18332 2482 1 8 . 1 1 13 13 LYS CA C 34 58.877 58.877 58.364 0.513 18332 2483 1 8 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.683 -1.831 18332 2484 1 8 . 1 1 13 13 LYS H H 34 7.980 7.980 8.741 -0.761 18332 2485 1 8 . 1 1 14 14 CYS N N 35 116.206 116.206 116.082 0.124 18332 2486 1 8 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.960 0.121 18332 2487 1 8 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.641 -2.595 18332 2488 1 8 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.128 12.776 18332 2489 1 8 . 1 1 14 14 CYS H H 35 8.056 8.056 8.172 -0.116 18332 2490 1 8 . 1 1 15 15 GLU N N 36 122.110 122.110 124.050 -1.940 18332 2491 1 8 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.175 -0.158 18332 2492 1 8 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.595 0.782 18332 2493 1 8 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.764 0.088 18332 2494 1 8 . 1 1 15 15 GLU H H 36 8.949 8.949 8.717 0.232 18332 2495 1 8 . 1 1 16 16 ASP N N 37 115.460 115.460 118.854 -3.394 18332 2496 1 8 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.753 -0.167 18332 2497 1 8 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.106 0.841 18332 2498 1 8 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.335 -1.284 18332 2499 1 8 . 1 1 16 16 ASP H H 37 8.947 8.947 8.269 0.678 18332 2500 1 8 . 1 1 17 17 LEU N N 38 119.514 119.514 121.769 -2.255 18332 2501 1 8 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.279 0.271 18332 2502 1 8 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.537 -0.737 18332 2503 1 8 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.737 0.554 18332 2504 1 8 . 1 1 17 17 LEU H H 38 7.468 7.468 7.552 -0.084 18332 2505 1 8 . 1 1 18 18 ASP N N 39 118.819 118.819 120.586 -1.767 18332 2506 1 8 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.935 -0.104 18332 2507 1 8 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.198 -1.937 18332 2508 1 8 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.280 -1.417 18332 2509 1 8 . 1 1 18 18 ASP H H 39 7.645 7.645 8.139 -0.494 18332 2510 1 8 . 1 1 19 19 ALA N N 40 120.945 120.945 122.118 -1.173 18332 2511 1 8 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.159 0.043 18332 2512 1 8 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.067 0.623 18332 2513 1 8 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.529 -0.212 18332 2514 1 8 . 1 1 19 19 ALA H H 40 8.457 8.457 8.569 -0.112 18332 2515 1 8 . 1 1 20 20 ALA N N 41 117.582 117.582 120.357 -2.775 18332 2516 1 8 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.028 -0.107 18332 2517 1 8 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.876 0.166 18332 2518 1 8 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.129 -0.356 18332 2519 1 8 . 1 1 20 20 ALA H H 41 7.944 7.944 8.273 -0.329 18332 2520 1 8 . 1 1 21 21 GLY N N 42 109.614 109.614 107.251 2.363 18332 2521 1 8 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.641 0.429 18332 2522 1 8 . 1 1 21 21 GLY H H 42 8.278 8.278 7.669 0.609 18332 2523 1 8 . 1 1 22 22 ILE N N 43 126.734 126.734 123.489 3.245 18332 2524 1 8 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.486 0.245 18332 2525 1 8 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.577 -1.963 18332 2526 1 8 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.848 -1.008 18332 2527 1 8 . 1 1 22 22 ILE H H 43 8.631 8.631 8.191 0.440 18332 2528 1 8 . 1 1 23 23 ALA N N 44 123.871 123.871 122.324 1.547 18332 2529 1 8 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.811 -0.135 18332 2530 1 8 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.557 0.231 18332 2531 1 8 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.890 0.817 18332 2532 1 8 . 1 1 23 23 ALA H H 44 8.347 8.347 7.997 0.350 18332 2533 1 8 . 1 1 24 24 ALA N N 45 117.860 117.860 120.004 -2.144 18332 2534 1 8 . 1 1 24 24 ALA HA H 45 4.047 4.047 3.990 0.057 18332 2535 1 8 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.962 0.106 18332 2536 1 8 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.015 0.162 18332 2537 1 8 . 1 1 24 24 ALA H H 45 7.593 7.593 7.661 -0.068 18332 2538 1 8 . 1 1 25 25 SER N N 46 115.177 115.177 114.568 0.609 18332 2539 1 8 . 1 1 25 25 SER HA H 46 4.103 4.103 4.270 -0.167 18332 2540 1 8 . 1 1 25 25 SER CA C 46 62.044 62.044 61.162 0.882 18332 2541 1 8 . 1 1 25 25 SER CB C 46 63.061 63.061 63.357 -0.296 18332 2542 1 8 . 1 1 25 25 SER H H 46 8.086 8.086 8.040 0.046 18332 2543 1 8 . 1 1 26 26 VAL N N 47 123.762 123.762 122.714 1.048 18332 2544 1 8 . 1 1 26 26 VAL HA H 47 3.831 3.831 4.029 -0.198 18332 2545 1 8 . 1 1 26 26 VAL CA C 47 67.401 67.401 64.503 2.898 18332 2546 1 8 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.310 0.465 18332 2547 1 8 . 1 1 26 26 VAL H H 47 8.733 8.733 8.498 0.235 18332 2548 1 8 . 1 1 27 27 LYS N N 48 118.412 118.412 120.304 -1.892 18332 2549 1 8 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.085 -0.356 18332 2550 1 8 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.529 0.713 18332 2551 1 8 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.053 0.643 18332 2552 1 8 . 1 1 27 27 LYS H H 48 7.931 7.931 8.300 -0.369 18332 2553 1 8 . 1 1 28 28 ARG N N 49 116.894 116.894 119.823 -2.929 18332 2554 1 8 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.194 -0.071 18332 2555 1 8 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.152 0.262 18332 2556 1 8 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.995 0.343 18332 2557 1 8 . 1 1 28 28 ARG H H 49 7.941 7.941 8.083 -0.142 18332 2558 1 8 . 1 1 29 29 ASP N N 50 119.598 119.598 119.275 0.323 18332 2559 1 8 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.349 -0.188 18332 2560 1 8 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.271 1.310 18332 2561 1 8 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.584 3.185 18332 2562 1 8 . 1 1 29 29 ASP H H 50 8.250 8.250 8.025 0.225 18332 2563 1 8 . 1 1 30 30 TYR N N 51 119.757 119.757 117.752 2.005 18332 2564 1 8 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.772 1.843 18332 2565 1 8 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.311 0.357 18332 2566 1 8 . 1 1 30 30 TYR H H 51 8.680 8.680 7.459 1.221 18332 2567 1 8 . 1 1 31 31 GLN N N 52 115.572 115.572 118.231 -2.659 18332 2568 1 8 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.996 0.130 18332 2569 1 8 . 1 1 31 31 GLN C C 52 178.235 178.235 177.534 0.701 18332 2570 1 8 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.503 0.753 18332 2571 1 8 . 1 1 31 31 GLN H H 52 8.287 8.287 8.237 0.050 18332 2572 1 8 . 1 1 32 32 GLN N N 53 114.416 114.416 117.489 -3.073 18332 2573 1 8 . 1 1 32 32 GLN C C 53 177.224 177.224 176.348 0.876 18332 2574 1 8 . 1 1 32 32 GLN CA C 53 57.673 57.673 56.832 0.841 18332 2575 1 8 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.707 0.718 18332 2576 1 8 . 1 1 32 32 GLN H H 53 8.848 8.848 7.876 0.972 18332 2577 1 8 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.984 0.255 18332 2578 1 8 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.189 0.523 18332 2579 1 8 . 1 1 45 45 VAL CB C 66 32.252 32.252 32.084 0.168 18332 2580 1 8 . 1 1 46 46 GLY N N 67 108.542 108.542 105.591 2.951 18332 2581 1 8 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.491 1.419 18332 2582 1 8 . 1 1 46 46 GLY H H 67 8.027 8.027 7.515 0.512 18332 2583 1 8 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.359 -0.230 18332 2584 1 8 . 1 1 50 50 PRO C C 71 176.009 176.009 176.157 -0.148 18332 2585 1 8 . 1 1 50 50 PRO CA C 71 62.889 62.889 63.020 -0.131 18332 2586 1 8 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.119 0.650 18332 2587 1 8 . 1 1 51 51 VAL N N 72 123.129 123.129 122.847 0.282 18332 2588 1 8 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.263 -0.097 18332 2589 1 8 . 1 1 51 51 VAL C C 72 174.364 174.364 175.840 -1.476 18332 2590 1 8 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.144 1.650 18332 2591 1 8 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.846 0.101 18332 2592 1 8 . 1 1 51 51 VAL H H 72 8.537 8.537 8.384 0.153 18332 2593 1 8 . 1 1 52 52 ALA N N 73 128.689 128.689 128.678 0.011 18332 2594 1 8 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.223 0.214 18332 2595 1 8 . 1 1 52 52 ALA C C 73 176.104 176.104 177.031 -0.927 18332 2596 1 8 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.106 -0.799 18332 2597 1 8 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.367 1.305 18332 2598 1 8 . 1 1 52 52 ALA H H 73 8.272 8.272 8.324 -0.052 18332 2599 1 8 . 1 1 53 53 TRP N N 74 122.550 122.550 121.677 0.873 18332 2600 1 8 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.071 -0.181 18332 2601 1 8 . 1 1 53 53 TRP C C 74 174.515 174.515 173.569 0.946 18332 2602 1 8 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.676 1.207 18332 2603 1 8 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.160 0.960 18332 2604 1 8 . 1 1 53 53 TRP H H 74 9.301 9.301 8.983 0.318 18332 2605 1 8 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.425 -0.001 18332 2606 1 8 . 1 1 54 54 VAL C C 75 174.906 174.906 175.363 -0.457 18332 2607 1 8 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.877 0.449 18332 2608 1 8 . 1 1 54 54 VAL CB C 75 34.985 34.985 33.843 1.142 18332 2609 1 8 . 1 1 55 55 SER N N 76 121.442 121.442 122.172 -0.730 18332 2610 1 8 . 1 1 55 55 SER HA H 76 4.427 4.427 4.784 -0.357 18332 2611 1 8 . 1 1 55 55 SER CA C 76 55.979 55.979 57.334 -1.355 18332 2612 1 8 . 1 1 55 55 SER CB C 76 62.223 62.223 64.249 -2.026 18332 2613 1 8 . 1 1 55 55 SER H H 76 7.855 7.855 8.606 -0.751 18332 2614 1 8 . 1 1 56 56 LEU N N 77 129.932 129.932 128.922 1.010 18332 2615 1 8 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.133 -0.304 18332 2616 1 8 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.359 -0.102 18332 2617 1 8 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.768 0.076 18332 2618 1 8 . 1 1 56 56 LEU H H 77 8.256 8.256 9.054 -0.798 18332 2619 1 8 . 1 1 57 57 GLN N N 78 115.179 115.179 115.339 -0.160 18332 2620 1 8 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.177 0.009 18332 2621 1 8 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.062 -0.333 18332 2622 1 8 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.301 -0.145 18332 2623 1 8 . 1 1 57 57 GLN H H 78 8.614 8.614 8.624 -0.010 18332 2624 1 8 . 1 1 58 58 ASP N N 79 116.803 116.803 116.174 0.629 18332 2625 1 8 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.687 0.214 18332 2626 1 8 . 1 1 58 58 ASP CA C 79 54.261 54.261 54.770 -0.509 18332 2627 1 8 . 1 1 58 58 ASP CB C 79 43.008 43.008 41.705 1.303 18332 2628 1 8 . 1 1 58 58 ASP H H 79 7.486 7.486 7.724 -0.238 18332 2629 1 8 . 1 1 59 59 ILE N N 80 121.887 121.887 121.242 0.645 18332 2630 1 8 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.952 0.392 18332 2631 1 8 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.347 2.050 18332 2632 1 8 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.125 2.671 18332 2633 1 8 . 1 1 59 59 ILE H H 80 7.278 7.278 7.542 -0.264 18332 2634 1 8 . 1 1 60 60 GLN N N 81 126.140 126.140 127.892 -1.752 18332 2635 1 8 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.795 0.188 18332 2636 1 8 . 1 1 60 60 GLN CA C 81 54.165 54.165 53.773 0.392 18332 2637 1 8 . 1 1 60 60 GLN CB C 81 32.639 32.639 31.963 0.676 18332 2638 1 8 . 1 1 60 60 GLN H H 81 8.318 8.318 8.274 0.044 18332 2639 1 8 . 1 1 61 61 GLY N N 82 111.215 111.215 107.535 3.680 18332 2640 1 8 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.777 1.067 18332 2641 1 8 . 1 1 61 61 GLY H H 82 8.484 8.484 8.267 0.217 18332 2642 1 8 . 1 1 62 62 LYS N N 83 119.467 119.467 120.193 -0.726 18332 2643 1 8 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.406 -0.420 18332 2644 1 8 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.550 1.698 18332 2645 1 8 . 1 1 62 62 LYS CB C 83 34.501 34.501 34.803 -0.302 18332 2646 1 8 . 1 1 62 62 LYS H H 83 7.669 7.669 8.067 -0.398 18332 2647 1 8 . 1 1 63 63 ASP N N 84 124.240 124.240 124.653 -0.413 18332 2648 1 8 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.217 -0.036 18332 2649 1 8 . 1 1 63 63 ASP CA C 84 56.029 56.029 57.340 -1.311 18332 2650 1 8 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.546 -1.288 18332 2651 1 8 . 1 1 63 63 ASP H H 84 9.052 9.052 8.941 0.111 18332 2652 1 8 . 1 1 64 64 ASP N N 85 110.367 110.367 114.156 -3.789 18332 2653 1 8 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.794 -0.554 18332 2654 1 8 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.964 2.151 18332 2655 1 8 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.655 -2.187 18332 2656 1 8 . 1 1 64 64 ASP H H 85 8.261 8.261 8.280 -0.019 18332 2657 1 8 . 1 1 65 65 LYS N N 86 119.587 119.587 121.525 -1.938 18332 2658 1 8 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.392 -0.040 18332 2659 1 8 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.347 -0.129 18332 2660 1 8 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.570 -0.152 18332 2661 1 8 . 1 1 65 65 LYS H H 86 7.460 7.460 7.612 -0.152 18332 2662 1 8 . 1 1 66 66 TRP N N 87 121.490 121.490 124.451 -2.961 18332 2663 1 8 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.366 -0.059 18332 2664 1 8 . 1 1 66 66 TRP C C 87 175.839 175.839 175.292 0.547 18332 2665 1 8 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.030 -0.196 18332 2666 1 8 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.823 0.394 18332 2667 1 8 . 1 1 66 66 TRP H H 87 8.903 8.903 9.243 -0.340 18332 2668 1 8 . 1 1 67 67 SER N N 88 118.488 118.488 115.409 3.079 18332 2669 1 8 . 1 1 67 67 SER HA H 88 5.236 5.236 5.716 -0.480 18332 2670 1 8 . 1 1 67 67 SER CA C 88 57.197 57.197 56.345 0.852 18332 2671 1 8 . 1 1 67 67 SER CB C 88 63.945 63.945 65.012 -1.067 18332 2672 1 8 . 1 1 67 67 SER H H 88 9.382 9.382 9.539 -0.157 18332 2673 1 8 . 1 1 68 68 VAL N N 89 127.693 127.693 126.763 0.930 18332 2674 1 8 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.526 0.094 18332 2675 1 8 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.148 0.097 18332 2676 1 8 . 1 1 68 68 VAL CB C 89 35.649 35.649 33.168 2.481 18332 2677 1 8 . 1 1 68 68 VAL H H 89 9.360 9.360 8.689 0.671 18332 2678 1 8 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.424 -0.347 18332 2679 1 8 . 1 1 69 69 PRO C C 90 174.726 174.726 175.057 -0.331 18332 2680 1 8 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.663 -0.696 18332 2681 1 8 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.855 -0.760 18332 2682 1 8 . 1 1 70 70 LEU N N 91 126.522 126.522 126.781 -0.259 18332 2683 1 8 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.420 0.398 18332 2684 1 8 . 1 1 70 70 LEU C C 91 173.906 173.906 176.201 -2.295 18332 2685 1 8 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.436 -0.458 18332 2686 1 8 . 1 1 70 70 LEU CB C 91 46.386 46.386 43.092 3.294 18332 2687 1 8 . 1 1 70 70 LEU H H 91 8.767 8.767 8.336 0.431 18332 2688 1 8 . 1 1 71 71 THR HA H 92 5.105 5.105 4.388 0.717 18332 2689 1 8 . 1 1 71 71 THR H H 92 9.034 9.034 8.319 0.715 18332 2690 1 8 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.738 -0.206 18332 2691 1 8 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.738 0.595 18332 2692 1 8 . 1 1 72 72 VAL CB C 93 33.826 33.826 33.536 0.290 18332 2693 1 8 . 1 1 73 73 ARG N N 94 126.565 126.565 128.552 -1.987 18332 2694 1 8 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.501 0.399 18332 2695 1 8 . 1 1 73 73 ARG CA C 94 55.931 55.931 56.279 -0.347 18332 2696 1 8 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.785 1.319 18332 2697 1 8 . 1 1 73 73 ARG H H 94 8.833 8.833 8.307 0.526 18332 2698 1 8 . 1 1 74 74 GLY N N 95 112.938 112.938 110.123 2.815 18332 2699 1 8 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.665 -0.211 18332 2700 1 8 . 1 1 74 74 GLY H H 95 8.562 8.562 7.892 0.670 18332 2701 1 8 . 1 1 75 75 LYS N N 96 119.229 119.229 119.625 -0.396 18332 2702 1 8 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.405 -0.162 18332 2703 1 8 . 1 1 75 75 LYS CA C 96 59.295 59.295 56.889 2.406 18332 2704 1 8 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.980 -0.383 18332 2705 1 8 . 1 1 75 75 LYS H H 96 8.074 8.074 8.265 -0.191 18332 2706 1 8 . 1 1 76 76 SER N N 97 111.880 111.880 114.144 -2.264 18332 2707 1 8 . 1 1 76 76 SER HA H 97 4.625 4.625 4.457 0.169 18332 2708 1 8 . 1 1 76 76 SER CA C 97 58.593 58.593 57.654 0.939 18332 2709 1 8 . 1 1 76 76 SER CB C 97 64.106 64.106 63.486 0.621 18332 2710 1 8 . 1 1 76 76 SER H H 97 8.828 8.828 7.952 0.876 18332 2711 1 8 . 1 1 77 77 ALA N N 98 122.995 122.995 123.423 -0.428 18332 2712 1 8 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.590 -0.469 18332 2713 1 8 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.595 -0.377 18332 2714 1 8 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.662 1.204 18332 2715 1 8 . 1 1 77 77 ALA H H 98 7.341 7.341 7.405 -0.064 18332 2716 1 8 . 1 1 78 78 ASP N N 99 115.649 115.649 120.461 -4.812 18332 2717 1 8 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.778 0.657 18332 2718 1 8 . 1 1 78 78 ASP CA C 99 52.144 52.144 54.263 -2.119 18332 2719 1 8 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.738 -0.346 18332 2720 1 8 . 1 1 78 78 ASP H H 99 8.206 8.206 8.384 -0.178 18332 2721 1 8 . 1 1 79 79 ILE N N 100 120.032 120.032 117.462 2.570 18332 2722 1 8 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.646 -0.469 18332 2723 1 8 . 1 1 79 79 ILE CA C 100 60.560 60.560 59.637 0.923 18332 2724 1 8 . 1 1 79 79 ILE CB C 100 41.095 41.095 38.324 2.771 18332 2725 1 8 . 1 1 79 79 ILE H H 100 9.039 9.039 8.328 0.711 18332 2726 1 8 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.904 -0.125 18332 2727 1 8 . 1 1 83 83 VAL CA C 104 61.192 61.192 62.352 -1.160 18332 2728 1 8 . 1 1 83 83 VAL CB C 104 31.896 31.896 33.063 -1.167 18332 2729 1 8 . 1 1 84 84 SER N N 105 124.376 124.376 122.979 1.397 18332 2730 1 8 . 1 1 84 84 SER HA H 105 5.393 5.393 5.286 0.107 18332 2731 1 8 . 1 1 84 84 SER CA C 105 56.419 56.419 57.692 -1.273 18332 2732 1 8 . 1 1 84 84 SER CB C 105 63.496 63.496 64.398 -0.902 18332 2733 1 8 . 1 1 84 84 SER H H 105 8.973 8.973 9.239 -0.266 18332 2734 1 8 . 1 1 85 85 VAL N N 106 127.349 127.349 127.605 -0.256 18332 2735 1 8 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.471 -0.381 18332 2736 1 8 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.797 0.046 18332 2737 1 8 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.576 1.419 18332 2738 1 8 . 1 1 85 85 VAL H H 106 9.254 9.254 9.281 -0.027 18332 2739 1 8 . 1 1 86 86 ASP N N 107 126.522 126.522 128.286 -1.764 18332 2740 1 8 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.121 0.028 18332 2741 1 8 . 1 1 86 86 ASP CA C 107 52.528 52.528 54.180 -1.652 18332 2742 1 8 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.155 -0.461 18332 2743 1 8 . 1 1 86 86 ASP H H 107 8.877 8.877 8.867 0.010 18332 2744 1 8 . 1 1 87 87 CYS N N 108 120.863 120.863 126.336 -5.473 18332 2745 1 8 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.375 0.453 18332 2746 1 8 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.127 -4.056 18332 2747 1 8 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.769 13.225 18332 2748 1 8 . 1 1 87 87 CYS H H 108 8.989 8.989 9.351 -0.362 18332 2749 1 8 . 1 1 88 88 LYS N N 109 118.800 118.800 120.031 -1.231 18332 2750 1 8 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.176 0.208 18332 2751 1 8 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.487 -0.069 18332 2752 1 8 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.781 0.844 18332 2753 1 8 . 1 1 88 88 LYS H H 109 8.374 8.374 8.534 -0.160 18332 2754 1 8 . 1 1 89 89 ALA N N 110 119.495 119.495 119.370 0.125 18332 2755 1 8 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.468 -0.183 18332 2756 1 8 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.010 0.211 18332 2757 1 8 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.540 0.297 18332 2758 1 8 . 1 1 89 89 ALA H H 110 7.777 7.777 7.960 -0.183 18332 2759 1 8 . 1 1 90 90 GLY N N 111 107.111 107.111 107.559 -0.448 18332 2760 1 8 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.103 2.642 18332 2761 1 8 . 1 1 90 90 GLY H H 111 8.084 8.084 7.730 0.354 18332 2762 1 8 . 1 1 91 91 MET N N 112 118.682 118.682 117.992 0.690 18332 2763 1 8 . 1 1 91 91 MET HA H 112 5.426 5.426 4.743 0.683 18332 2764 1 8 . 1 1 91 91 MET CA C 112 53.755 53.755 54.173 -0.418 18332 2765 1 8 . 1 1 91 91 MET CB C 112 37.293 37.293 36.598 0.695 18332 2766 1 8 . 1 1 91 91 MET H H 112 7.731 7.731 7.847 -0.116 18332 2767 1 8 . 1 1 92 92 ALA N N 113 123.295 123.295 122.911 0.384 18332 2768 1 8 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.535 -0.238 18332 2769 1 8 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.551 -1.245 18332 2770 1 8 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.441 1.901 18332 2771 1 8 . 1 1 92 92 ALA H H 113 9.225 9.225 8.481 0.744 18332 2772 1 8 . 1 1 93 93 GLU N N 114 120.553 120.553 125.769 -5.216 18332 2773 1 8 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.651 0.697 18332 2774 1 8 . 1 1 93 93 GLU CA C 114 54.721 54.721 55.126 -0.405 18332 2775 1 8 . 1 1 93 93 GLU CB C 114 32.530 32.530 30.900 1.630 18332 2776 1 8 . 1 1 93 93 GLU H H 114 8.840 8.840 8.818 0.022 18332 2777 1 9 . 1 1 2 2 ASN CA C 23 53.576 53.576 55.109 -1.533 18332 2778 1 9 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.546 0.367 18332 2779 1 9 . 1 1 3 3 ASN N N 24 119.074 119.074 116.705 2.369 18332 2780 1 9 . 1 1 3 3 ASN C C 24 175.201 175.201 175.230 -0.029 18332 2781 1 9 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.750 -0.141 18332 2782 1 9 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.691 0.193 18332 2783 1 9 . 1 1 3 3 ASN H H 24 8.546 8.546 8.549 -0.003 18332 2784 1 9 . 1 1 4 4 GLU N N 25 120.681 120.681 118.693 1.988 18332 2785 1 9 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.326 0.186 18332 2786 1 9 . 1 1 4 4 GLU C C 25 176.957 176.957 178.005 -1.048 18332 2787 1 9 . 1 1 4 4 GLU CA C 25 57.107 57.107 58.880 -1.773 18332 2788 1 9 . 1 1 4 4 GLU CB C 25 30.502 30.502 28.826 1.676 18332 2789 1 9 . 1 1 4 4 GLU H H 25 8.431 8.431 8.116 0.315 18332 2790 1 9 . 1 1 5 5 THR N N 26 113.493 113.493 115.878 -2.385 18332 2791 1 9 . 1 1 5 5 THR HA H 26 4.332 4.332 4.188 0.144 18332 2792 1 9 . 1 1 5 5 THR C C 26 174.268 174.268 174.966 -0.698 18332 2793 1 9 . 1 1 5 5 THR CA C 26 61.970 61.970 64.010 -2.039 18332 2794 1 9 . 1 1 5 5 THR CB C 26 70.089 70.089 68.569 1.520 18332 2795 1 9 . 1 1 5 5 THR H H 26 8.198 8.198 8.354 -0.156 18332 2796 1 9 . 1 1 6 6 SER N N 27 117.653 117.653 117.918 -0.265 18332 2797 1 9 . 1 1 6 6 SER HA H 27 5.077 5.077 4.552 0.525 18332 2798 1 9 . 1 1 6 6 SER C C 27 174.087 174.087 173.826 0.261 18332 2799 1 9 . 1 1 6 6 SER CA C 27 57.821 57.821 58.353 -0.533 18332 2800 1 9 . 1 1 6 6 SER CB C 27 64.827 64.827 63.186 1.641 18332 2801 1 9 . 1 1 6 6 SER H H 27 8.180 8.180 8.286 -0.106 18332 2802 1 9 . 1 1 8 8 SER HA H 29 5.455 5.455 4.550 0.905 18332 2803 1 9 . 1 1 8 8 SER C C 29 174.725 174.725 173.808 0.917 18332 2804 1 9 . 1 1 8 8 SER CA C 29 57.885 57.885 58.258 -0.373 18332 2805 1 9 . 1 1 8 8 SER CB C 29 63.990 63.990 63.121 0.869 18332 2806 1 9 . 1 1 9 9 VAL N N 30 118.961 118.961 126.615 -7.654 18332 2807 1 9 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.393 0.609 18332 2808 1 9 . 1 1 9 9 VAL C C 30 175.300 175.300 174.351 0.949 18332 2809 1 9 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.943 -3.115 18332 2810 1 9 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.447 1.611 18332 2811 1 9 . 1 1 9 9 VAL H H 30 9.435 9.435 8.242 1.193 18332 2812 1 9 . 1 1 10 10 THR N N 31 116.623 116.623 120.871 -4.248 18332 2813 1 9 . 1 1 10 10 THR HA H 31 4.726 4.726 4.669 0.057 18332 2814 1 9 . 1 1 10 10 THR C C 31 173.102 173.102 173.381 -0.279 18332 2815 1 9 . 1 1 10 10 THR CA C 31 63.291 63.291 61.798 1.493 18332 2816 1 9 . 1 1 10 10 THR CB C 31 69.490 69.490 69.533 -0.043 18332 2817 1 9 . 1 1 10 10 THR H H 31 8.284 8.284 8.216 0.068 18332 2818 1 9 . 1 1 11 11 PHE N N 32 129.214 129.214 123.511 5.703 18332 2819 1 9 . 1 1 11 11 PHE HA H 32 4.167 4.167 5.032 -0.865 18332 2820 1 9 . 1 1 11 11 PHE C C 32 172.082 172.082 173.008 -0.926 18332 2821 1 9 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.183 1.220 18332 2822 1 9 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.835 -0.517 18332 2823 1 9 . 1 1 11 11 PHE H H 32 8.029 8.029 8.216 -0.187 18332 2824 1 9 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.833 -0.703 18332 2825 1 9 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.464 0.421 18332 2826 1 9 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.579 -1.144 18332 2827 1 9 . 1 1 13 13 LYS N N 34 120.291 120.291 121.968 -1.677 18332 2828 1 9 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.423 -0.251 18332 2829 1 9 . 1 1 13 13 LYS CA C 34 58.877 58.877 58.790 0.087 18332 2830 1 9 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.793 -1.941 18332 2831 1 9 . 1 1 13 13 LYS H H 34 7.980 7.980 8.521 -0.541 18332 2832 1 9 . 1 1 14 14 CYS N N 35 116.206 116.206 116.420 -0.214 18332 2833 1 9 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.941 0.140 18332 2834 1 9 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.677 -2.632 18332 2835 1 9 . 1 1 14 14 CYS CB C 35 40.904 40.904 27.897 13.007 18332 2836 1 9 . 1 1 14 14 CYS H H 35 8.056 8.056 8.166 -0.110 18332 2837 1 9 . 1 1 15 15 GLU N N 36 122.110 122.110 122.201 -0.091 18332 2838 1 9 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.166 -0.149 18332 2839 1 9 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.646 0.731 18332 2840 1 9 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.855 -0.003 18332 2841 1 9 . 1 1 15 15 GLU H H 36 8.949 8.949 8.752 0.197 18332 2842 1 9 . 1 1 16 16 ASP N N 37 115.460 115.460 118.758 -3.298 18332 2843 1 9 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.684 -0.098 18332 2844 1 9 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.164 0.783 18332 2845 1 9 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.273 -1.222 18332 2846 1 9 . 1 1 16 16 ASP H H 37 8.947 8.947 8.231 0.716 18332 2847 1 9 . 1 1 17 17 LEU N N 38 119.514 119.514 121.710 -2.196 18332 2848 1 9 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.246 0.304 18332 2849 1 9 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.451 -0.651 18332 2850 1 9 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.720 0.571 18332 2851 1 9 . 1 1 17 17 LEU H H 38 7.468 7.468 7.556 -0.088 18332 2852 1 9 . 1 1 18 18 ASP N N 39 118.819 118.819 121.498 -2.679 18332 2853 1 9 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.832 -0.001 18332 2854 1 9 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.108 -1.847 18332 2855 1 9 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.734 -1.871 18332 2856 1 9 . 1 1 18 18 ASP H H 39 7.645 7.645 8.082 -0.437 18332 2857 1 9 . 1 1 19 19 ALA N N 40 120.945 120.945 122.101 -1.156 18332 2858 1 9 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.337 -0.135 18332 2859 1 9 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.085 0.605 18332 2860 1 9 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.654 -0.338 18332 2861 1 9 . 1 1 19 19 ALA H H 40 8.457 8.457 8.601 -0.144 18332 2862 1 9 . 1 1 20 20 ALA N N 41 117.582 117.582 120.297 -2.715 18332 2863 1 9 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.011 -0.090 18332 2864 1 9 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.880 0.162 18332 2865 1 9 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.125 -0.352 18332 2866 1 9 . 1 1 20 20 ALA H H 41 7.944 7.944 8.296 -0.352 18332 2867 1 9 . 1 1 21 21 GLY N N 42 109.614 109.614 107.191 2.423 18332 2868 1 9 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.567 0.502 18332 2869 1 9 . 1 1 21 21 GLY H H 42 8.278 8.278 7.558 0.720 18332 2870 1 9 . 1 1 22 22 ILE N N 43 126.734 126.734 123.598 3.136 18332 2871 1 9 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.493 0.238 18332 2872 1 9 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.473 -1.859 18332 2873 1 9 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.848 -1.008 18332 2874 1 9 . 1 1 22 22 ILE H H 43 8.631 8.631 8.142 0.489 18332 2875 1 9 . 1 1 23 23 ALA N N 44 123.871 123.871 121.520 2.351 18332 2876 1 9 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.862 -0.186 18332 2877 1 9 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.548 0.240 18332 2878 1 9 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.751 0.956 18332 2879 1 9 . 1 1 23 23 ALA H H 44 8.347 8.347 8.043 0.304 18332 2880 1 9 . 1 1 24 24 ALA N N 45 117.860 117.860 119.845 -1.985 18332 2881 1 9 . 1 1 24 24 ALA HA H 45 4.047 4.047 3.933 0.114 18332 2882 1 9 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.926 0.142 18332 2883 1 9 . 1 1 24 24 ALA CB C 45 18.177 18.177 17.895 0.282 18332 2884 1 9 . 1 1 24 24 ALA H H 45 7.593 7.593 7.674 -0.081 18332 2885 1 9 . 1 1 25 25 SER N N 46 115.177 115.177 114.498 0.679 18332 2886 1 9 . 1 1 25 25 SER HA H 46 4.103 4.103 4.317 -0.214 18332 2887 1 9 . 1 1 25 25 SER CA C 46 62.044 62.044 61.371 0.673 18332 2888 1 9 . 1 1 25 25 SER CB C 46 63.061 63.061 63.350 -0.289 18332 2889 1 9 . 1 1 25 25 SER H H 46 8.086 8.086 7.926 0.160 18332 2890 1 9 . 1 1 26 26 VAL N N 47 123.762 123.762 122.360 1.402 18332 2891 1 9 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.712 0.119 18332 2892 1 9 . 1 1 26 26 VAL CA C 47 67.401 67.401 64.953 2.448 18332 2893 1 9 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.797 -0.022 18332 2894 1 9 . 1 1 26 26 VAL H H 47 8.733 8.733 8.388 0.345 18332 2895 1 9 . 1 1 27 27 LYS N N 48 118.412 118.412 120.234 -1.822 18332 2896 1 9 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.085 -0.356 18332 2897 1 9 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.537 0.705 18332 2898 1 9 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.095 0.601 18332 2899 1 9 . 1 1 27 27 LYS H H 48 7.931 7.931 8.427 -0.496 18332 2900 1 9 . 1 1 28 28 ARG N N 49 116.894 116.894 120.252 -3.358 18332 2901 1 9 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.205 -0.082 18332 2902 1 9 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.758 -0.344 18332 2903 1 9 . 1 1 28 28 ARG CB C 49 30.338 30.338 30.156 0.182 18332 2904 1 9 . 1 1 28 28 ARG H H 49 7.941 7.941 8.309 -0.368 18332 2905 1 9 . 1 1 29 29 ASP N N 50 119.598 119.598 118.668 0.930 18332 2906 1 9 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.408 -0.247 18332 2907 1 9 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.958 0.623 18332 2908 1 9 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.654 3.115 18332 2909 1 9 . 1 1 29 29 ASP H H 50 8.250 8.250 8.078 0.172 18332 2910 1 9 . 1 1 30 30 TYR N N 51 119.757 119.757 117.736 2.021 18332 2911 1 9 . 1 1 30 30 TYR CA C 51 62.615 62.615 61.229 1.386 18332 2912 1 9 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.238 0.430 18332 2913 1 9 . 1 1 30 30 TYR H H 51 8.680 8.680 7.370 1.310 18332 2914 1 9 . 1 1 31 31 GLN N N 52 115.572 115.572 119.113 -3.541 18332 2915 1 9 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.915 0.211 18332 2916 1 9 . 1 1 31 31 GLN C C 52 178.235 178.235 177.995 0.240 18332 2917 1 9 . 1 1 31 31 GLN CA C 52 59.256 59.256 59.223 0.033 18332 2918 1 9 . 1 1 31 31 GLN H H 52 8.287 8.287 8.760 -0.473 18332 2919 1 9 . 1 1 32 32 GLN N N 53 114.416 114.416 119.675 -5.259 18332 2920 1 9 . 1 1 32 32 GLN C C 53 177.224 177.224 177.556 -0.332 18332 2921 1 9 . 1 1 32 32 GLN CA C 53 57.673 57.673 58.159 -0.486 18332 2922 1 9 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.332 1.093 18332 2923 1 9 . 1 1 32 32 GLN H H 53 8.848 8.848 8.195 0.653 18332 2924 1 9 . 1 1 45 45 VAL HA H 66 4.239 4.239 4.193 0.046 18332 2925 1 9 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.280 0.432 18332 2926 1 9 . 1 1 45 45 VAL CB C 66 32.252 32.252 32.678 -0.426 18332 2927 1 9 . 1 1 46 46 GLY N N 67 108.542 108.542 106.827 1.715 18332 2928 1 9 . 1 1 46 46 GLY CA C 67 45.910 45.910 45.544 0.366 18332 2929 1 9 . 1 1 46 46 GLY H H 67 8.027 8.027 7.598 0.429 18332 2930 1 9 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.650 -0.521 18332 2931 1 9 . 1 1 50 50 PRO C C 71 176.009 176.009 176.310 -0.301 18332 2932 1 9 . 1 1 50 50 PRO CA C 71 62.889 62.889 61.536 1.353 18332 2933 1 9 . 1 1 50 50 PRO CB C 71 32.769 32.769 33.886 -1.117 18332 2934 1 9 . 1 1 51 51 VAL N N 72 123.129 123.129 121.500 1.629 18332 2935 1 9 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.184 -0.018 18332 2936 1 9 . 1 1 51 51 VAL C C 72 174.364 174.364 175.610 -1.246 18332 2937 1 9 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.669 1.125 18332 2938 1 9 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.486 0.461 18332 2939 1 9 . 1 1 51 51 VAL H H 72 8.537 8.537 7.904 0.633 18332 2940 1 9 . 1 1 52 52 ALA N N 73 128.689 128.689 131.528 -2.839 18332 2941 1 9 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.150 0.287 18332 2942 1 9 . 1 1 52 52 ALA C C 73 176.104 176.104 177.030 -0.926 18332 2943 1 9 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.294 -0.987 18332 2944 1 9 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.360 1.312 18332 2945 1 9 . 1 1 52 52 ALA H H 73 8.272 8.272 8.447 -0.175 18332 2946 1 9 . 1 1 53 53 TRP N N 74 122.550 122.550 122.241 0.309 18332 2947 1 9 . 1 1 53 53 TRP HA H 74 4.890 4.890 4.977 -0.087 18332 2948 1 9 . 1 1 53 53 TRP C C 74 174.515 174.515 173.487 1.028 18332 2949 1 9 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.547 1.336 18332 2950 1 9 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.151 0.969 18332 2951 1 9 . 1 1 53 53 TRP H H 74 9.301 9.301 8.632 0.669 18332 2952 1 9 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.505 -0.081 18332 2953 1 9 . 1 1 54 54 VAL C C 75 174.906 174.906 175.268 -0.362 18332 2954 1 9 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.795 0.531 18332 2955 1 9 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.607 0.378 18332 2956 1 9 . 1 1 55 55 SER N N 76 121.442 121.442 123.898 -2.456 18332 2957 1 9 . 1 1 55 55 SER HA H 76 4.427 4.427 4.735 -0.308 18332 2958 1 9 . 1 1 55 55 SER CA C 76 55.979 55.979 57.291 -1.312 18332 2959 1 9 . 1 1 55 55 SER CB C 76 62.223 62.223 63.764 -1.541 18332 2960 1 9 . 1 1 55 55 SER H H 76 7.855 7.855 8.577 -0.722 18332 2961 1 9 . 1 1 56 56 LEU N N 77 129.932 129.932 129.508 0.424 18332 2962 1 9 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.056 -0.227 18332 2963 1 9 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.726 -0.469 18332 2964 1 9 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.398 0.446 18332 2965 1 9 . 1 1 56 56 LEU H H 77 8.256 8.256 9.179 -0.923 18332 2966 1 9 . 1 1 57 57 GLN N N 78 115.179 115.179 114.897 0.282 18332 2967 1 9 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.181 0.005 18332 2968 1 9 . 1 1 57 57 GLN CA C 78 57.730 57.730 57.981 -0.251 18332 2969 1 9 . 1 1 57 57 GLN CB C 78 28.156 28.156 27.949 0.207 18332 2970 1 9 . 1 1 57 57 GLN H H 78 8.614 8.614 8.536 0.078 18332 2971 1 9 . 1 1 58 58 ASP N N 79 116.803 116.803 116.074 0.729 18332 2972 1 9 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.693 0.208 18332 2973 1 9 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.506 0.755 18332 2974 1 9 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.333 0.675 18332 2975 1 9 . 1 1 58 58 ASP H H 79 7.486 7.486 7.769 -0.283 18332 2976 1 9 . 1 1 59 59 ILE N N 80 121.887 121.887 121.647 0.240 18332 2977 1 9 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.897 0.447 18332 2978 1 9 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.804 1.593 18332 2979 1 9 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.148 2.648 18332 2980 1 9 . 1 1 59 59 ILE H H 80 7.278 7.278 7.633 -0.355 18332 2981 1 9 . 1 1 60 60 GLN N N 81 126.140 126.140 127.268 -1.128 18332 2982 1 9 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.786 0.197 18332 2983 1 9 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.109 0.056 18332 2984 1 9 . 1 1 60 60 GLN CB C 81 32.639 32.639 32.566 0.073 18332 2985 1 9 . 1 1 60 60 GLN H H 81 8.318 8.318 8.350 -0.032 18332 2986 1 9 . 1 1 61 61 GLY N N 82 111.215 111.215 108.168 3.047 18332 2987 1 9 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.692 1.152 18332 2988 1 9 . 1 1 61 61 GLY H H 82 8.484 8.484 8.328 0.156 18332 2989 1 9 . 1 1 62 62 LYS N N 83 119.467 119.467 120.622 -1.155 18332 2990 1 9 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.307 -0.321 18332 2991 1 9 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.684 1.564 18332 2992 1 9 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.075 -0.574 18332 2993 1 9 . 1 1 62 62 LYS H H 83 7.669 7.669 7.973 -0.304 18332 2994 1 9 . 1 1 63 63 ASP N N 84 124.240 124.240 122.094 2.146 18332 2995 1 9 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.229 -0.048 18332 2996 1 9 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.783 -0.754 18332 2997 1 9 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.309 -1.051 18332 2998 1 9 . 1 1 63 63 ASP H H 84 9.052 9.052 8.893 0.159 18332 2999 1 9 . 1 1 64 64 ASP N N 85 110.367 110.367 115.213 -4.846 18332 3000 1 9 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.671 -0.431 18332 3001 1 9 . 1 1 64 64 ASP CA C 85 56.115 56.115 54.177 1.938 18332 3002 1 9 . 1 1 64 64 ASP CB C 85 40.468 40.468 43.051 -2.583 18332 3003 1 9 . 1 1 64 64 ASP H H 85 8.261 8.261 8.336 -0.075 18332 3004 1 9 . 1 1 65 65 LYS N N 86 119.587 119.587 121.640 -2.053 18332 3005 1 9 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.609 -0.257 18332 3006 1 9 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.403 -0.185 18332 3007 1 9 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.827 -0.409 18332 3008 1 9 . 1 1 65 65 LYS H H 86 7.460 7.460 7.723 -0.263 18332 3009 1 9 . 1 1 66 66 TRP N N 87 121.490 121.490 124.323 -2.833 18332 3010 1 9 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.176 0.131 18332 3011 1 9 . 1 1 66 66 TRP C C 87 175.839 175.839 175.728 0.111 18332 3012 1 9 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.001 -0.167 18332 3013 1 9 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.419 0.798 18332 3014 1 9 . 1 1 66 66 TRP H H 87 8.903 8.903 9.178 -0.276 18332 3015 1 9 . 1 1 67 67 SER N N 88 118.488 118.488 115.759 2.729 18332 3016 1 9 . 1 1 67 67 SER HA H 88 5.236 5.236 5.678 -0.442 18332 3017 1 9 . 1 1 67 67 SER CA C 88 57.197 57.197 56.552 0.645 18332 3018 1 9 . 1 1 67 67 SER CB C 88 63.945 63.945 65.343 -1.398 18332 3019 1 9 . 1 1 67 67 SER H H 88 9.382 9.382 9.478 -0.096 18332 3020 1 9 . 1 1 68 68 VAL N N 89 127.693 127.693 127.215 0.478 18332 3021 1 9 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.453 0.167 18332 3022 1 9 . 1 1 68 68 VAL CA C 89 59.246 59.246 58.660 0.586 18332 3023 1 9 . 1 1 68 68 VAL CB C 89 35.649 35.649 31.581 4.068 18332 3024 1 9 . 1 1 68 68 VAL H H 89 9.360 9.360 8.103 1.257 18332 3025 1 9 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.417 -0.340 18332 3026 1 9 . 1 1 69 69 PRO C C 90 174.726 174.726 176.316 -1.590 18332 3027 1 9 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.641 -0.673 18332 3028 1 9 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.374 -0.279 18332 3029 1 9 . 1 1 70 70 LEU N N 91 126.522 126.522 122.574 3.948 18332 3030 1 9 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.430 0.388 18332 3031 1 9 . 1 1 70 70 LEU C C 91 173.906 173.906 176.087 -2.181 18332 3032 1 9 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.768 -0.790 18332 3033 1 9 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.562 4.824 18332 3034 1 9 . 1 1 70 70 LEU H H 91 8.767 8.767 8.178 0.589 18332 3035 1 9 . 1 1 71 71 THR HA H 92 5.105 5.105 4.340 0.765 18332 3036 1 9 . 1 1 71 71 THR H H 92 9.034 9.034 8.166 0.868 18332 3037 1 9 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.238 0.294 18332 3038 1 9 . 1 1 72 72 VAL CA C 93 61.333 61.333 61.091 0.242 18332 3039 1 9 . 1 1 72 72 VAL CB C 93 33.826 33.826 34.182 -0.356 18332 3040 1 9 . 1 1 73 73 ARG N N 94 126.565 126.565 127.400 -0.835 18332 3041 1 9 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.487 0.413 18332 3042 1 9 . 1 1 73 73 ARG CA C 94 55.931 55.931 54.622 1.309 18332 3043 1 9 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.508 1.596 18332 3044 1 9 . 1 1 73 73 ARG H H 94 8.833 8.833 9.037 -0.204 18332 3045 1 9 . 1 1 74 74 GLY N N 95 112.938 112.938 110.514 2.424 18332 3046 1 9 . 1 1 74 74 GLY CA C 95 44.454 44.454 45.027 -0.573 18332 3047 1 9 . 1 1 74 74 GLY H H 95 8.562 8.562 7.943 0.619 18332 3048 1 9 . 1 1 75 75 LYS N N 96 119.229 119.229 119.637 -0.408 18332 3049 1 9 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.419 -0.176 18332 3050 1 9 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.332 1.963 18332 3051 1 9 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.471 0.126 18332 3052 1 9 . 1 1 75 75 LYS H H 96 8.074 8.074 8.570 -0.496 18332 3053 1 9 . 1 1 76 76 SER N N 97 111.880 111.880 114.630 -2.750 18332 3054 1 9 . 1 1 76 76 SER HA H 97 4.625 4.625 4.475 0.150 18332 3055 1 9 . 1 1 76 76 SER CA C 97 58.593 58.593 58.156 0.437 18332 3056 1 9 . 1 1 76 76 SER CB C 97 64.106 64.106 63.379 0.727 18332 3057 1 9 . 1 1 76 76 SER H H 97 8.828 8.828 8.126 0.702 18332 3058 1 9 . 1 1 77 77 ALA N N 98 122.995 122.995 124.251 -1.256 18332 3059 1 9 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.533 -0.412 18332 3060 1 9 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.766 -0.548 18332 3061 1 9 . 1 1 77 77 ALA CB C 98 21.866 21.866 19.924 1.942 18332 3062 1 9 . 1 1 77 77 ALA H H 98 7.341 7.341 7.600 -0.259 18332 3063 1 9 . 1 1 78 78 ASP N N 99 115.649 115.649 122.155 -6.506 18332 3064 1 9 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.785 0.650 18332 3065 1 9 . 1 1 78 78 ASP CA C 99 52.144 52.144 54.034 -1.890 18332 3066 1 9 . 1 1 78 78 ASP CB C 99 43.392 43.392 44.060 -0.668 18332 3067 1 9 . 1 1 78 78 ASP H H 99 8.206 8.206 8.409 -0.203 18332 3068 1 9 . 1 1 79 79 ILE N N 100 120.032 120.032 120.253 -0.221 18332 3069 1 9 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.448 -0.271 18332 3070 1 9 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.488 0.072 18332 3071 1 9 . 1 1 79 79 ILE CB C 100 41.095 41.095 38.202 2.893 18332 3072 1 9 . 1 1 79 79 ILE H H 100 9.039 9.039 8.326 0.713 18332 3073 1 9 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.470 0.309 18332 3074 1 9 . 1 1 83 83 VAL CA C 104 61.192 61.192 62.454 -1.262 18332 3075 1 9 . 1 1 83 83 VAL CB C 104 31.896 31.896 32.538 -0.641 18332 3076 1 9 . 1 1 84 84 SER N N 105 124.376 124.376 124.686 -0.310 18332 3077 1 9 . 1 1 84 84 SER HA H 105 5.393 5.393 5.330 0.063 18332 3078 1 9 . 1 1 84 84 SER CA C 105 56.419 56.419 57.131 -0.712 18332 3079 1 9 . 1 1 84 84 SER CB C 105 63.496 63.496 63.657 -0.161 18332 3080 1 9 . 1 1 84 84 SER H H 105 8.973 8.973 8.679 0.294 18332 3081 1 9 . 1 1 85 85 VAL N N 106 127.349 127.349 128.941 -1.592 18332 3082 1 9 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.403 -0.313 18332 3083 1 9 . 1 1 85 85 VAL CA C 106 61.843 61.843 62.490 -0.647 18332 3084 1 9 . 1 1 85 85 VAL CB C 106 34.995 34.995 32.851 2.144 18332 3085 1 9 . 1 1 85 85 VAL H H 106 9.254 9.254 9.145 0.109 18332 3086 1 9 . 1 1 86 86 ASP N N 107 126.522 126.522 128.685 -2.163 18332 3087 1 9 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.248 -0.099 18332 3088 1 9 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.969 -1.441 18332 3089 1 9 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.204 -0.510 18332 3090 1 9 . 1 1 86 86 ASP H H 107 8.877 8.877 8.682 0.195 18332 3091 1 9 . 1 1 87 87 CYS N N 108 120.863 120.863 126.126 -5.263 18332 3092 1 9 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.369 0.459 18332 3093 1 9 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.217 -4.147 18332 3094 1 9 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.700 13.294 18332 3095 1 9 . 1 1 87 87 CYS H H 108 8.989 8.989 9.461 -0.472 18332 3096 1 9 . 1 1 88 88 LYS N N 109 118.800 118.800 120.225 -1.425 18332 3097 1 9 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.171 0.213 18332 3098 1 9 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.471 -0.053 18332 3099 1 9 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.876 0.749 18332 3100 1 9 . 1 1 88 88 LYS H H 109 8.374 8.374 8.308 0.066 18332 3101 1 9 . 1 1 89 89 ALA N N 110 119.495 119.495 118.863 0.632 18332 3102 1 9 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.385 -0.100 18332 3103 1 9 . 1 1 89 89 ALA CA C 110 52.221 52.221 51.830 0.391 18332 3104 1 9 . 1 1 89 89 ALA CB C 110 19.837 19.837 20.096 -0.259 18332 3105 1 9 . 1 1 89 89 ALA H H 110 7.777 7.777 7.873 -0.096 18332 3106 1 9 . 1 1 90 90 GLY N N 111 107.111 107.111 106.441 0.670 18332 3107 1 9 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.221 2.523 18332 3108 1 9 . 1 1 90 90 GLY H H 111 8.084 8.084 7.654 0.430 18332 3109 1 9 . 1 1 91 91 MET N N 112 118.682 118.682 117.926 0.756 18332 3110 1 9 . 1 1 91 91 MET HA H 112 5.426 5.426 4.679 0.747 18332 3111 1 9 . 1 1 91 91 MET CA C 112 53.755 53.755 54.115 -0.360 18332 3112 1 9 . 1 1 91 91 MET CB C 112 37.293 37.293 36.777 0.516 18332 3113 1 9 . 1 1 91 91 MET H H 112 7.731 7.731 7.896 -0.165 18332 3114 1 9 . 1 1 92 92 ALA N N 113 123.295 123.295 122.167 1.128 18332 3115 1 9 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.407 -0.110 18332 3116 1 9 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.465 -1.159 18332 3117 1 9 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.503 1.839 18332 3118 1 9 . 1 1 92 92 ALA H H 113 9.225 9.225 8.468 0.757 18332 3119 1 9 . 1 1 93 93 GLU N N 114 120.553 120.553 126.774 -6.221 18332 3120 1 9 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.747 0.601 18332 3121 1 9 . 1 1 93 93 GLU CA C 114 54.721 54.721 55.175 -0.453 18332 3122 1 9 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.205 1.325 18332 3123 1 9 . 1 1 93 93 GLU H H 114 8.840 8.840 9.083 -0.243 18332 3124 1 10 . 1 1 2 2 ASN CA C 23 53.576 53.576 52.678 0.898 18332 3125 1 10 . 1 1 2 2 ASN CB C 23 38.913 38.913 40.002 -1.089 18332 3126 1 10 . 1 1 3 3 ASN N N 24 119.074 119.074 121.506 -2.432 18332 3127 1 10 . 1 1 3 3 ASN C C 24 175.201 175.201 174.647 0.554 18332 3128 1 10 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.286 0.323 18332 3129 1 10 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.955 -0.070 18332 3130 1 10 . 1 1 3 3 ASN H H 24 8.546 8.546 8.619 -0.073 18332 3131 1 10 . 1 1 4 4 GLU N N 25 120.681 120.681 124.732 -4.051 18332 3132 1 10 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.548 -0.036 18332 3133 1 10 . 1 1 4 4 GLU C C 25 176.957 176.957 175.489 1.468 18332 3134 1 10 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.081 1.026 18332 3135 1 10 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.772 0.730 18332 3136 1 10 . 1 1 4 4 GLU H H 25 8.431 8.431 8.393 0.038 18332 3137 1 10 . 1 1 5 5 THR N N 26 113.493 113.493 118.686 -5.193 18332 3138 1 10 . 1 1 5 5 THR HA H 26 4.332 4.332 4.471 -0.139 18332 3139 1 10 . 1 1 5 5 THR C C 26 174.268 174.268 173.293 0.975 18332 3140 1 10 . 1 1 5 5 THR CA C 26 61.970 61.970 61.609 0.361 18332 3141 1 10 . 1 1 5 5 THR CB C 26 70.089 70.089 69.928 0.161 18332 3142 1 10 . 1 1 5 5 THR H H 26 8.198 8.198 8.236 -0.038 18332 3143 1 10 . 1 1 6 6 SER N N 27 117.653 117.653 119.526 -1.873 18332 3144 1 10 . 1 1 6 6 SER HA H 27 5.077 5.077 4.664 0.413 18332 3145 1 10 . 1 1 6 6 SER C C 27 174.087 174.087 175.378 -1.291 18332 3146 1 10 . 1 1 6 6 SER CA C 27 57.821 57.821 57.824 -0.003 18332 3147 1 10 . 1 1 6 6 SER CB C 27 64.827 64.827 63.456 1.371 18332 3148 1 10 . 1 1 6 6 SER H H 27 8.180 8.180 8.595 -0.415 18332 3149 1 10 . 1 1 8 8 SER HA H 29 5.455 5.455 4.645 0.810 18332 3150 1 10 . 1 1 8 8 SER C C 29 174.725 174.725 173.684 1.041 18332 3151 1 10 . 1 1 8 8 SER CA C 29 57.885 57.885 58.151 -0.266 18332 3152 1 10 . 1 1 8 8 SER CB C 29 63.990 63.990 63.237 0.753 18332 3153 1 10 . 1 1 9 9 VAL N N 30 118.961 118.961 122.429 -3.468 18332 3154 1 10 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.508 0.494 18332 3155 1 10 . 1 1 9 9 VAL C C 30 175.300 175.300 175.227 0.073 18332 3156 1 10 . 1 1 9 9 VAL CA C 30 58.828 58.828 60.774 -1.946 18332 3157 1 10 . 1 1 9 9 VAL CB C 30 36.058 36.058 33.975 2.083 18332 3158 1 10 . 1 1 9 9 VAL H H 30 9.435 9.435 7.978 1.457 18332 3159 1 10 . 1 1 10 10 THR N N 31 116.623 116.623 119.377 -2.754 18332 3160 1 10 . 1 1 10 10 THR HA H 31 4.726 4.726 4.601 0.125 18332 3161 1 10 . 1 1 10 10 THR C C 31 173.102 173.102 173.628 -0.526 18332 3162 1 10 . 1 1 10 10 THR CA C 31 63.291 63.291 61.993 1.298 18332 3163 1 10 . 1 1 10 10 THR CB C 31 69.490 69.490 69.141 0.349 18332 3164 1 10 . 1 1 10 10 THR H H 31 8.284 8.284 8.373 -0.089 18332 3165 1 10 . 1 1 11 11 PHE N N 32 129.214 129.214 125.373 3.841 18332 3166 1 10 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.944 -0.777 18332 3167 1 10 . 1 1 11 11 PHE C C 32 172.082 172.082 172.935 -0.853 18332 3168 1 10 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.537 0.866 18332 3169 1 10 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.339 -0.021 18332 3170 1 10 . 1 1 11 11 PHE H H 32 8.029 8.029 7.849 0.180 18332 3171 1 10 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.591 -0.461 18332 3172 1 10 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.861 0.024 18332 3173 1 10 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.020 -0.586 18332 3174 1 10 . 1 1 13 13 LYS N N 34 120.291 120.291 121.646 -1.355 18332 3175 1 10 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.329 -0.157 18332 3176 1 10 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.564 1.313 18332 3177 1 10 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.826 -1.974 18332 3178 1 10 . 1 1 13 13 LYS H H 34 7.980 7.980 8.576 -0.596 18332 3179 1 10 . 1 1 14 14 CYS N N 35 116.206 116.206 116.891 -0.685 18332 3180 1 10 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.928 0.153 18332 3181 1 10 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.722 -2.677 18332 3182 1 10 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.013 12.891 18332 3183 1 10 . 1 1 14 14 CYS H H 35 8.056 8.056 7.504 0.552 18332 3184 1 10 . 1 1 15 15 GLU N N 36 122.110 122.110 121.753 0.357 18332 3185 1 10 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.179 -0.162 18332 3186 1 10 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.641 0.736 18332 3187 1 10 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.762 0.090 18332 3188 1 10 . 1 1 15 15 GLU H H 36 8.949 8.949 8.761 0.188 18332 3189 1 10 . 1 1 16 16 ASP N N 37 115.460 115.460 118.801 -3.341 18332 3190 1 10 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.670 -0.084 18332 3191 1 10 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.275 0.672 18332 3192 1 10 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.448 -1.397 18332 3193 1 10 . 1 1 16 16 ASP H H 37 8.947 8.947 8.270 0.677 18332 3194 1 10 . 1 1 17 17 LEU N N 38 119.514 119.514 122.151 -2.637 18332 3195 1 10 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.313 0.237 18332 3196 1 10 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.429 -0.629 18332 3197 1 10 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.636 0.655 18332 3198 1 10 . 1 1 17 17 LEU H H 38 7.468 7.468 7.562 -0.094 18332 3199 1 10 . 1 1 18 18 ASP N N 39 118.819 118.819 121.050 -2.231 18332 3200 1 10 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.802 0.029 18332 3201 1 10 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.092 -1.831 18332 3202 1 10 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.639 -1.776 18332 3203 1 10 . 1 1 18 18 ASP H H 39 7.645 7.645 8.171 -0.526 18332 3204 1 10 . 1 1 19 19 ALA N N 40 120.945 120.945 122.101 -1.156 18332 3205 1 10 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.237 -0.035 18332 3206 1 10 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.061 0.629 18332 3207 1 10 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.582 -0.265 18332 3208 1 10 . 1 1 19 19 ALA H H 40 8.457 8.457 8.553 -0.096 18332 3209 1 10 . 1 1 20 20 ALA N N 41 117.582 117.582 120.402 -2.820 18332 3210 1 10 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.041 -0.120 18332 3211 1 10 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.762 0.280 18332 3212 1 10 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.164 -0.391 18332 3213 1 10 . 1 1 20 20 ALA H H 41 7.944 7.944 8.217 -0.273 18332 3214 1 10 . 1 1 21 21 GLY N N 42 109.614 109.614 107.292 2.322 18332 3215 1 10 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.563 0.506 18332 3216 1 10 . 1 1 21 21 GLY H H 42 8.278 8.278 7.585 0.693 18332 3217 1 10 . 1 1 22 22 ILE N N 43 126.734 126.734 123.699 3.035 18332 3218 1 10 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.482 0.249 18332 3219 1 10 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.446 -1.831 18332 3220 1 10 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.897 -1.056 18332 3221 1 10 . 1 1 22 22 ILE H H 43 8.631 8.631 8.223 0.408 18332 3222 1 10 . 1 1 23 23 ALA N N 44 123.871 123.871 121.228 2.643 18332 3223 1 10 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.888 -0.212 18332 3224 1 10 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.491 0.297 18332 3225 1 10 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.745 0.962 18332 3226 1 10 . 1 1 23 23 ALA H H 44 8.347 8.347 8.030 0.317 18332 3227 1 10 . 1 1 24 24 ALA N N 45 117.860 117.860 120.378 -2.518 18332 3228 1 10 . 1 1 24 24 ALA HA H 45 4.047 4.047 3.956 0.091 18332 3229 1 10 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.882 0.186 18332 3230 1 10 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.186 -0.010 18332 3231 1 10 . 1 1 24 24 ALA H H 45 7.593 7.593 7.746 -0.153 18332 3232 1 10 . 1 1 25 25 SER N N 46 115.177 115.177 114.526 0.651 18332 3233 1 10 . 1 1 25 25 SER HA H 46 4.103 4.103 4.235 -0.132 18332 3234 1 10 . 1 1 25 25 SER CA C 46 62.044 62.044 61.486 0.558 18332 3235 1 10 . 1 1 25 25 SER CB C 46 63.061 63.061 63.189 -0.128 18332 3236 1 10 . 1 1 25 25 SER H H 46 8.086 8.086 7.873 0.213 18332 3237 1 10 . 1 1 26 26 VAL N N 47 123.762 123.762 122.261 1.501 18332 3238 1 10 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.575 0.256 18332 3239 1 10 . 1 1 26 26 VAL CA C 47 67.401 67.401 66.909 0.492 18332 3240 1 10 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.623 0.152 18332 3241 1 10 . 1 1 26 26 VAL H H 47 8.733 8.733 8.406 0.327 18332 3242 1 10 . 1 1 27 27 LYS N N 48 118.412 118.412 119.742 -1.330 18332 3243 1 10 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.059 -0.330 18332 3244 1 10 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.330 0.912 18332 3245 1 10 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.074 0.622 18332 3246 1 10 . 1 1 27 27 LYS H H 48 7.931 7.931 8.477 -0.546 18332 3247 1 10 . 1 1 28 28 ARG N N 49 116.894 116.894 119.856 -2.962 18332 3248 1 10 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.063 0.060 18332 3249 1 10 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.324 0.090 18332 3250 1 10 . 1 1 28 28 ARG CB C 49 30.338 30.338 30.076 0.262 18332 3251 1 10 . 1 1 28 28 ARG H H 49 7.941 7.941 8.186 -0.245 18332 3252 1 10 . 1 1 29 29 ASP N N 50 119.598 119.598 119.349 0.249 18332 3253 1 10 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.364 -0.203 18332 3254 1 10 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.546 1.035 18332 3255 1 10 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.516 3.253 18332 3256 1 10 . 1 1 29 29 ASP H H 50 8.250 8.250 8.126 0.124 18332 3257 1 10 . 1 1 30 30 TYR N N 51 119.757 119.757 118.175 1.582 18332 3258 1 10 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.928 1.687 18332 3259 1 10 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.220 0.448 18332 3260 1 10 . 1 1 30 30 TYR H H 51 8.680 8.680 7.453 1.227 18332 3261 1 10 . 1 1 31 31 GLN N N 52 115.572 115.572 119.195 -3.623 18332 3262 1 10 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.872 0.254 18332 3263 1 10 . 1 1 31 31 GLN C C 52 178.235 178.235 177.872 0.363 18332 3264 1 10 . 1 1 31 31 GLN CA C 52 59.256 59.256 59.273 -0.017 18332 3265 1 10 . 1 1 31 31 GLN H H 52 8.287 8.287 8.391 -0.104 18332 3266 1 10 . 1 1 32 32 GLN N N 53 114.416 114.416 117.240 -2.824 18332 3267 1 10 . 1 1 32 32 GLN C C 53 177.224 177.224 177.452 -0.228 18332 3268 1 10 . 1 1 32 32 GLN CA C 53 57.673 57.673 57.886 -0.213 18332 3269 1 10 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.443 0.982 18332 3270 1 10 . 1 1 32 32 GLN H H 53 8.848 8.848 8.353 0.495 18332 3271 1 10 . 1 1 45 45 VAL HA H 66 4.239 4.239 3.991 0.248 18332 3272 1 10 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.208 0.504 18332 3273 1 10 . 1 1 45 45 VAL CB C 66 32.252 32.252 32.235 0.017 18332 3274 1 10 . 1 1 46 46 GLY N N 67 108.542 108.542 107.057 1.485 18332 3275 1 10 . 1 1 46 46 GLY CA C 67 45.910 45.910 44.867 1.043 18332 3276 1 10 . 1 1 46 46 GLY H H 67 8.027 8.027 7.888 0.139 18332 3277 1 10 . 1 1 50 50 PRO HA H 71 4.129 4.129 5.028 -0.899 18332 3278 1 10 . 1 1 50 50 PRO C C 71 176.009 176.009 176.185 -0.176 18332 3279 1 10 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.532 0.357 18332 3280 1 10 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.617 0.152 18332 3281 1 10 . 1 1 51 51 VAL N N 72 123.129 123.129 124.651 -1.522 18332 3282 1 10 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.305 -0.139 18332 3283 1 10 . 1 1 51 51 VAL C C 72 174.364 174.364 175.054 -0.690 18332 3284 1 10 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.382 1.412 18332 3285 1 10 . 1 1 51 51 VAL CB C 72 32.947 32.947 34.113 -1.166 18332 3286 1 10 . 1 1 51 51 VAL H H 72 8.537 8.537 8.088 0.449 18332 3287 1 10 . 1 1 52 52 ALA N N 73 128.689 128.689 132.043 -3.354 18332 3288 1 10 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.223 0.214 18332 3289 1 10 . 1 1 52 52 ALA C C 73 176.104 176.104 176.885 -0.781 18332 3290 1 10 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.328 -1.021 18332 3291 1 10 . 1 1 52 52 ALA CB C 73 21.672 21.672 19.610 2.062 18332 3292 1 10 . 1 1 52 52 ALA H H 73 8.272 8.272 8.644 -0.372 18332 3293 1 10 . 1 1 53 53 TRP N N 74 122.550 122.550 123.962 -1.412 18332 3294 1 10 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.060 -0.170 18332 3295 1 10 . 1 1 53 53 TRP C C 74 174.515 174.515 173.447 1.068 18332 3296 1 10 . 1 1 53 53 TRP CA C 74 56.883 56.883 54.701 2.182 18332 3297 1 10 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.622 0.497 18332 3298 1 10 . 1 1 53 53 TRP H H 74 9.301 9.301 9.021 0.280 18332 3299 1 10 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.308 0.116 18332 3300 1 10 . 1 1 54 54 VAL C C 75 174.906 174.906 175.029 -0.123 18332 3301 1 10 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.901 0.425 18332 3302 1 10 . 1 1 54 54 VAL CB C 75 34.985 34.985 33.852 1.133 18332 3303 1 10 . 1 1 55 55 SER N N 76 121.442 121.442 123.763 -2.321 18332 3304 1 10 . 1 1 55 55 SER HA H 76 4.427 4.427 4.367 0.060 18332 3305 1 10 . 1 1 55 55 SER CA C 76 55.979 55.979 57.411 -1.432 18332 3306 1 10 . 1 1 55 55 SER CB C 76 62.223 62.223 63.495 -1.272 18332 3307 1 10 . 1 1 55 55 SER H H 76 7.855 7.855 8.317 -0.462 18332 3308 1 10 . 1 1 56 56 LEU N N 77 129.932 129.932 129.498 0.434 18332 3309 1 10 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.013 -0.184 18332 3310 1 10 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.577 -0.320 18332 3311 1 10 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.522 0.322 18332 3312 1 10 . 1 1 56 56 LEU H H 77 8.256 8.256 9.105 -0.849 18332 3313 1 10 . 1 1 57 57 GLN N N 78 115.179 115.179 117.386 -2.207 18332 3314 1 10 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.181 0.005 18332 3315 1 10 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.001 -0.271 18332 3316 1 10 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.080 0.076 18332 3317 1 10 . 1 1 57 57 GLN H H 78 8.614 8.614 8.681 -0.067 18332 3318 1 10 . 1 1 58 58 ASP N N 79 116.803 116.803 116.972 -0.169 18332 3319 1 10 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.681 0.220 18332 3320 1 10 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.871 0.390 18332 3321 1 10 . 1 1 58 58 ASP CB C 79 43.008 43.008 41.979 1.029 18332 3322 1 10 . 1 1 58 58 ASP H H 79 7.486 7.486 7.662 -0.176 18332 3323 1 10 . 1 1 59 59 ILE N N 80 121.887 121.887 121.509 0.378 18332 3324 1 10 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.882 0.462 18332 3325 1 10 . 1 1 59 59 ILE CA C 80 63.397 63.397 62.084 1.313 18332 3326 1 10 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.127 2.669 18332 3327 1 10 . 1 1 59 59 ILE H H 80 7.278 7.278 7.534 -0.256 18332 3328 1 10 . 1 1 60 60 GLN N N 81 126.140 126.140 127.395 -1.255 18332 3329 1 10 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.857 0.126 18332 3330 1 10 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.066 0.099 18332 3331 1 10 . 1 1 60 60 GLN CB C 81 32.639 32.639 32.970 -0.331 18332 3332 1 10 . 1 1 60 60 GLN H H 81 8.318 8.318 8.125 0.193 18332 3333 1 10 . 1 1 61 61 GLY N N 82 111.215 111.215 107.363 3.852 18332 3334 1 10 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.818 1.026 18332 3335 1 10 . 1 1 61 61 GLY H H 82 8.484 8.484 8.237 0.247 18332 3336 1 10 . 1 1 62 62 LYS N N 83 119.467 119.467 120.067 -0.600 18332 3337 1 10 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.360 -0.374 18332 3338 1 10 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.733 1.515 18332 3339 1 10 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.108 -0.607 18332 3340 1 10 . 1 1 62 62 LYS H H 83 7.669 7.669 7.923 -0.254 18332 3341 1 10 . 1 1 63 63 ASP N N 84 124.240 124.240 122.793 1.447 18332 3342 1 10 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.194 -0.013 18332 3343 1 10 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.856 -0.827 18332 3344 1 10 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.332 -1.074 18332 3345 1 10 . 1 1 63 63 ASP H H 84 9.052 9.052 8.911 0.141 18332 3346 1 10 . 1 1 64 64 ASP N N 85 110.367 110.367 115.365 -4.998 18332 3347 1 10 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.710 -0.470 18332 3348 1 10 . 1 1 64 64 ASP CA C 85 56.115 56.115 54.098 2.017 18332 3349 1 10 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.800 -2.332 18332 3350 1 10 . 1 1 64 64 ASP H H 85 8.261 8.261 8.184 0.077 18332 3351 1 10 . 1 1 65 65 LYS N N 86 119.587 119.587 121.756 -2.169 18332 3352 1 10 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.516 -0.164 18332 3353 1 10 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.409 -0.191 18332 3354 1 10 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.340 0.078 18332 3355 1 10 . 1 1 65 65 LYS H H 86 7.460 7.460 7.696 -0.236 18332 3356 1 10 . 1 1 66 66 TRP N N 87 121.490 121.490 124.463 -2.973 18332 3357 1 10 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.245 0.062 18332 3358 1 10 . 1 1 66 66 TRP C C 87 175.839 175.839 175.455 0.384 18332 3359 1 10 . 1 1 66 66 TRP CA C 87 55.834 55.834 55.942 -0.108 18332 3360 1 10 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.615 0.602 18332 3361 1 10 . 1 1 66 66 TRP H H 87 8.903 8.903 9.084 -0.181 18332 3362 1 10 . 1 1 67 67 SER N N 88 118.488 118.488 115.766 2.722 18332 3363 1 10 . 1 1 67 67 SER HA H 88 5.236 5.236 5.585 -0.349 18332 3364 1 10 . 1 1 67 67 SER CA C 88 57.197 57.197 56.740 0.457 18332 3365 1 10 . 1 1 67 67 SER CB C 88 63.945 63.945 65.393 -1.448 18332 3366 1 10 . 1 1 67 67 SER H H 88 9.382 9.382 9.377 0.005 18332 3367 1 10 . 1 1 68 68 VAL N N 89 127.693 127.693 126.919 0.774 18332 3368 1 10 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.333 0.287 18332 3369 1 10 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.772 -0.526 18332 3370 1 10 . 1 1 68 68 VAL CB C 89 35.649 35.649 31.903 3.746 18332 3371 1 10 . 1 1 68 68 VAL H H 89 9.360 9.360 8.603 0.757 18332 3372 1 10 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.407 -0.330 18332 3373 1 10 . 1 1 69 69 PRO C C 90 174.726 174.726 176.184 -1.458 18332 3374 1 10 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.513 -0.546 18332 3375 1 10 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.817 -0.722 18332 3376 1 10 . 1 1 70 70 LEU N N 91 126.522 126.522 120.898 5.624 18332 3377 1 10 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.318 0.500 18332 3378 1 10 . 1 1 70 70 LEU C C 91 173.906 173.906 175.861 -1.955 18332 3379 1 10 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.801 -0.823 18332 3380 1 10 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.220 5.166 18332 3381 1 10 . 1 1 70 70 LEU H H 91 8.767 8.767 8.041 0.726 18332 3382 1 10 . 1 1 71 71 THR HA H 92 5.105 5.105 4.412 0.693 18332 3383 1 10 . 1 1 71 71 THR H H 92 9.034 9.034 7.923 1.111 18332 3384 1 10 . 1 1 72 72 VAL HA H 93 4.532 4.532 5.303 -0.771 18332 3385 1 10 . 1 1 72 72 VAL CA C 93 61.333 61.333 59.429 1.904 18332 3386 1 10 . 1 1 72 72 VAL CB C 93 33.826 33.826 35.422 -1.596 18332 3387 1 10 . 1 1 73 73 ARG N N 94 126.565 126.565 127.501 -0.936 18332 3388 1 10 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.772 0.128 18332 3389 1 10 . 1 1 73 73 ARG CA C 94 55.931 55.931 53.896 2.035 18332 3390 1 10 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.957 1.147 18332 3391 1 10 . 1 1 73 73 ARG H H 94 8.833 8.833 8.387 0.446 18332 3392 1 10 . 1 1 74 74 GLY N N 95 112.938 112.938 111.666 1.272 18332 3393 1 10 . 1 1 74 74 GLY CA C 95 44.454 44.454 45.346 -0.892 18332 3394 1 10 . 1 1 74 74 GLY H H 95 8.562 8.562 8.338 0.224 18332 3395 1 10 . 1 1 75 75 LYS N N 96 119.229 119.229 121.496 -2.267 18332 3396 1 10 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.449 -0.206 18332 3397 1 10 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.434 1.861 18332 3398 1 10 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.802 -0.205 18332 3399 1 10 . 1 1 75 75 LYS H H 96 8.074 8.074 8.534 -0.460 18332 3400 1 10 . 1 1 76 76 SER N N 97 111.880 111.880 114.705 -2.825 18332 3401 1 10 . 1 1 76 76 SER HA H 97 4.625 4.625 4.453 0.172 18332 3402 1 10 . 1 1 76 76 SER CA C 97 58.593 58.593 57.888 0.705 18332 3403 1 10 . 1 1 76 76 SER CB C 97 64.106 64.106 63.351 0.755 18332 3404 1 10 . 1 1 76 76 SER H H 97 8.828 8.828 8.114 0.714 18332 3405 1 10 . 1 1 77 77 ALA N N 98 122.995 122.995 123.777 -0.782 18332 3406 1 10 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.596 -0.475 18332 3407 1 10 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.432 -0.214 18332 3408 1 10 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.992 0.874 18332 3409 1 10 . 1 1 77 77 ALA H H 98 7.341 7.341 7.299 0.042 18332 3410 1 10 . 1 1 78 78 ASP N N 99 115.649 115.649 120.358 -4.709 18332 3411 1 10 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.815 0.620 18332 3412 1 10 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.287 -1.143 18332 3413 1 10 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.505 -0.113 18332 3414 1 10 . 1 1 78 78 ASP H H 99 8.206 8.206 8.294 -0.088 18332 3415 1 10 . 1 1 79 79 ILE N N 100 120.032 120.032 118.078 1.954 18332 3416 1 10 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.522 -0.345 18332 3417 1 10 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.914 -0.354 18332 3418 1 10 . 1 1 79 79 ILE CB C 100 41.095 41.095 39.195 1.900 18332 3419 1 10 . 1 1 79 79 ILE H H 100 9.039 9.039 8.403 0.636 18332 3420 1 10 . 1 1 83 83 VAL HA H 104 4.779 4.779 5.154 -0.375 18332 3421 1 10 . 1 1 83 83 VAL CA C 104 61.192 61.192 60.779 0.413 18332 3422 1 10 . 1 1 83 83 VAL CB C 104 31.896 31.896 34.826 -2.930 18332 3423 1 10 . 1 1 84 84 SER N N 105 124.376 124.376 123.437 0.939 18332 3424 1 10 . 1 1 84 84 SER HA H 105 5.393 5.393 5.223 0.170 18332 3425 1 10 . 1 1 84 84 SER CA C 105 56.419 56.419 57.737 -1.319 18332 3426 1 10 . 1 1 84 84 SER CB C 105 63.496 63.496 63.817 -0.321 18332 3427 1 10 . 1 1 84 84 SER H H 105 8.973 8.973 8.740 0.233 18332 3428 1 10 . 1 1 85 85 VAL N N 106 127.349 127.349 127.929 -0.580 18332 3429 1 10 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.427 -0.337 18332 3430 1 10 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.284 0.559 18332 3431 1 10 . 1 1 85 85 VAL CB C 106 34.995 34.995 32.493 2.502 18332 3432 1 10 . 1 1 85 85 VAL H H 106 9.254 9.254 9.218 0.036 18332 3433 1 10 . 1 1 86 86 ASP N N 107 126.522 126.522 128.600 -2.078 18332 3434 1 10 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.179 -0.030 18332 3435 1 10 . 1 1 86 86 ASP CA C 107 52.528 52.528 54.206 -1.678 18332 3436 1 10 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.205 -0.511 18332 3437 1 10 . 1 1 86 86 ASP H H 107 8.877 8.877 8.749 0.128 18332 3438 1 10 . 1 1 87 87 CYS N N 108 120.863 120.863 126.106 -5.243 18332 3439 1 10 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.345 0.483 18332 3440 1 10 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.089 -4.019 18332 3441 1 10 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.763 13.231 18332 3442 1 10 . 1 1 87 87 CYS H H 108 8.989 8.989 9.382 -0.393 18332 3443 1 10 . 1 1 88 88 LYS N N 109 118.800 118.800 120.146 -1.346 18332 3444 1 10 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.192 0.192 18332 3445 1 10 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.341 0.077 18332 3446 1 10 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.870 0.755 18332 3447 1 10 . 1 1 88 88 LYS H H 109 8.374 8.374 8.931 -0.557 18332 3448 1 10 . 1 1 89 89 ALA N N 110 119.495 119.495 119.484 0.011 18332 3449 1 10 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.399 -0.114 18332 3450 1 10 . 1 1 89 89 ALA CA C 110 52.221 52.221 51.990 0.231 18332 3451 1 10 . 1 1 89 89 ALA CB C 110 19.837 19.837 20.202 -0.365 18332 3452 1 10 . 1 1 89 89 ALA H H 110 7.777 7.777 7.696 0.081 18332 3453 1 10 . 1 1 90 90 GLY N N 111 107.111 107.111 106.108 1.003 18332 3454 1 10 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.097 2.648 18332 3455 1 10 . 1 1 90 90 GLY H H 111 8.084 8.084 7.670 0.414 18332 3456 1 10 . 1 1 91 91 MET N N 112 118.682 118.682 118.548 0.134 18332 3457 1 10 . 1 1 91 91 MET HA H 112 5.426 5.426 4.857 0.569 18332 3458 1 10 . 1 1 91 91 MET CA C 112 53.755 53.755 54.351 -0.596 18332 3459 1 10 . 1 1 91 91 MET CB C 112 37.293 37.293 36.626 0.667 18332 3460 1 10 . 1 1 91 91 MET H H 112 7.731 7.731 7.783 -0.052 18332 3461 1 10 . 1 1 92 92 ALA N N 113 123.295 123.295 122.553 0.742 18332 3462 1 10 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.290 0.007 18332 3463 1 10 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.244 -0.938 18332 3464 1 10 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.673 1.669 18332 3465 1 10 . 1 1 92 92 ALA H H 113 9.225 9.225 8.258 0.967 18332 3466 1 10 . 1 1 93 93 GLU N N 114 120.553 120.553 125.661 -5.108 18332 3467 1 10 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.529 0.819 18332 3468 1 10 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.593 0.128 18332 3469 1 10 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.026 1.504 18332 3470 1 10 . 1 1 93 93 GLU H H 114 8.840 8.840 8.882 -0.042 18332 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 63 2.646 0.949 2.490 18332 2 1 1 "Average Difference" HA 72 0.395 -0.065 0.392 18332 3 1 1 "Average Difference" C 18 1.008 0.186 1.019 18332 4 1 1 "Average Difference" CA 72 1.231 -0.129 1.233 18332 5 1 1 "Average Difference" CB 66 2.611 -0.731 2.526 18332 6 1 1 "Average Difference" HN 64 0.456 -0.115 0.444 18332 7 1 2 "Average Difference" N 63 2.730 1.068 2.532 18332 8 1 2 "Average Difference" HA 72 0.365 -0.064 0.362 18332 9 1 2 "Average Difference" C 18 0.987 0.140 1.006 18332 10 1 2 "Average Difference" CA 72 1.210 -0.082 1.216 18332 11 1 2 "Average Difference" CB 66 2.535 -0.704 2.454 18332 12 1 2 "Average Difference" HN 64 0.444 -0.083 0.440 18332 13 1 3 "Average Difference" N 63 2.853 0.841 2.748 18332 14 1 3 "Average Difference" HA 72 0.368 -0.040 0.368 18332 15 1 3 "Average Difference" C 18 0.873 0.157 0.884 18332 16 1 3 "Average Difference" CA 72 1.186 -0.161 1.183 18332 17 1 3 "Average Difference" CB 66 2.651 -0.622 2.597 18332 18 1 3 "Average Difference" HN 64 0.463 -0.086 0.458 18332 19 1 4 "Average Difference" N 63 2.579 0.758 2.485 18332 20 1 4 "Average Difference" HA 72 0.382 -0.074 0.378 18332 21 1 4 "Average Difference" C 18 0.920 0.165 0.931 18332 22 1 4 "Average Difference" CA 72 1.255 -0.147 1.255 18332 23 1 4 "Average Difference" CB 66 2.687 -0.832 2.574 18332 24 1 4 "Average Difference" HN 64 0.484 -0.106 0.476 18332 25 1 5 "Average Difference" N 63 2.595 0.903 2.453 18332 26 1 5 "Average Difference" HA 72 0.368 -0.031 0.369 18332 27 1 5 "Average Difference" C 18 0.857 0.044 0.881 18332 28 1 5 "Average Difference" CA 72 1.175 -0.134 1.175 18332 29 1 5 "Average Difference" CB 66 2.601 -0.804 2.492 18332 30 1 5 "Average Difference" HN 64 0.468 -0.117 0.457 18332 31 1 6 "Average Difference" N 63 2.740 0.847 2.626 18332 32 1 6 "Average Difference" HA 72 0.371 -0.087 0.363 18332 33 1 6 "Average Difference" C 18 0.891 0.047 0.916 18332 34 1 6 "Average Difference" CA 72 1.175 -0.108 1.178 18332 35 1 6 "Average Difference" CB 66 2.672 -0.725 2.591 18332 36 1 6 "Average Difference" HN 64 0.491 -0.130 0.477 18332 37 1 7 "Average Difference" N 63 2.769 0.915 2.634 18332 38 1 7 "Average Difference" HA 72 0.374 -0.032 0.375 18332 39 1 7 "Average Difference" C 18 1.106 0.056 1.137 18332 40 1 7 "Average Difference" CA 72 1.244 -0.138 1.245 18332 41 1 7 "Average Difference" CB 66 2.672 -0.682 2.603 18332 42 1 7 "Average Difference" HN 64 0.432 -0.071 0.429 18332 43 1 8 "Average Difference" N 63 2.759 0.871 2.638 18332 44 1 8 "Average Difference" HA 72 0.371 -0.028 0.373 18332 45 1 8 "Average Difference" C 18 0.990 -0.064 1.017 18332 46 1 8 "Average Difference" CA 72 1.287 -0.092 1.292 18332 47 1 8 "Average Difference" CB 66 2.560 -0.708 2.479 18332 48 1 8 "Average Difference" HN 64 0.452 -0.095 0.445 18332 49 1 9 "Average Difference" N 63 2.758 0.707 2.687 18332 50 1 9 "Average Difference" HA 72 0.372 -0.060 0.370 18332 51 1 9 "Average Difference" C 18 0.928 0.356 0.881 18332 52 1 9 "Average Difference" CA 72 1.242 0.049 1.249 18332 53 1 9 "Average Difference" CB 66 2.680 -0.779 2.584 18332 54 1 9 "Average Difference" HN 64 0.487 -0.097 0.482 18332 55 1 10 "Average Difference" N 63 2.573 0.907 2.427 18332 56 1 10 "Average Difference" HA 72 0.385 -0.045 0.386 18332 57 1 10 "Average Difference" C 18 0.935 0.120 0.954 18332 58 1 10 "Average Difference" CA 72 1.168 -0.151 1.167 18332 59 1 10 "Average Difference" CB 66 2.675 -0.675 2.608 18332 60 1 10 "Average Difference" HN 64 0.469 -0.113 0.458 18332 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Model_type average _Entity_delta_chem_shifts.Entry_ID 18332 _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 2 2 ASN CA C 23 53.576 53.576 53.037 0.540 18332 2 1 . 1 1 2 2 ASN CB C 23 38.913 38.913 38.985 -0.072 18332 3 1 . 1 1 3 3 ASN N N 24 119.074 119.074 120.294 -1.220 18332 4 1 . 1 1 3 3 ASN C C 24 175.201 175.201 174.565 0.636 18332 5 1 . 1 1 3 3 ASN CA C 24 53.609 53.609 53.482 0.127 18332 6 1 . 1 1 3 3 ASN CB C 24 38.885 38.885 38.957 -0.072 18332 7 1 . 1 1 3 3 ASN H H 24 8.546 8.546 8.574 -0.028 18332 8 1 . 1 1 4 4 GLU N N 25 120.681 120.681 121.995 -1.314 18332 9 1 . 1 1 4 4 GLU HA H 25 4.512 4.512 4.421 0.091 18332 10 1 . 1 1 4 4 GLU C C 25 176.957 176.957 176.047 0.910 18332 11 1 . 1 1 4 4 GLU CA C 25 57.107 57.107 56.566 0.541 18332 12 1 . 1 1 4 4 GLU CB C 25 30.502 30.502 29.936 0.566 18332 13 1 . 1 1 4 4 GLU H H 25 8.431 8.431 8.357 0.074 18332 14 1 . 1 1 5 5 THR N N 26 113.493 113.493 116.326 -2.833 18332 15 1 . 1 1 5 5 THR HA H 26 4.332 4.332 4.464 -0.132 18332 16 1 . 1 1 5 5 THR C C 26 174.268 174.268 174.264 0.004 18332 17 1 . 1 1 5 5 THR CA C 26 61.970 61.970 62.398 -0.428 18332 18 1 . 1 1 5 5 THR CB C 26 70.089 70.089 69.204 0.885 18332 19 1 . 1 1 5 5 THR H H 26 8.198 8.198 8.207 -0.009 18332 20 1 . 1 1 6 6 SER N N 27 117.653 117.653 120.152 -2.499 18332 21 1 . 1 1 6 6 SER HA H 27 5.077 5.077 4.619 0.458 18332 22 1 . 1 1 6 6 SER C C 27 174.087 174.087 174.555 -0.468 18332 23 1 . 1 1 6 6 SER CA C 27 57.821 57.821 58.134 -0.313 18332 24 1 . 1 1 6 6 SER CB C 27 64.827 64.827 63.827 1.000 18332 25 1 . 1 1 6 6 SER H H 27 8.180 8.180 8.358 -0.178 18332 26 1 . 1 1 8 8 SER HA H 29 5.455 5.455 4.636 0.819 18332 27 1 . 1 1 8 8 SER C C 29 174.725 174.725 173.640 1.085 18332 28 1 . 1 1 8 8 SER CA C 29 57.885 57.885 58.036 -0.151 18332 29 1 . 1 1 8 8 SER CB C 29 63.990 63.990 63.285 0.705 18332 30 1 . 1 1 9 9 VAL N N 30 118.961 118.961 124.448 -5.487 18332 31 1 . 1 1 9 9 VAL HA H 30 5.002 5.002 4.390 0.612 18332 32 1 . 1 1 9 9 VAL C C 30 175.300 175.300 174.693 0.607 18332 33 1 . 1 1 9 9 VAL CA C 30 58.828 58.828 61.759 -2.930 18332 34 1 . 1 1 9 9 VAL CB C 30 36.058 36.058 34.345 1.713 18332 35 1 . 1 1 9 9 VAL H H 30 9.435 9.435 8.292 1.143 18332 36 1 . 1 1 10 10 THR N N 31 116.623 116.623 121.829 -5.205 18332 37 1 . 1 1 10 10 THR HA H 31 4.726 4.726 4.620 0.106 18332 38 1 . 1 1 10 10 THR C C 31 173.102 173.102 173.579 -0.477 18332 39 1 . 1 1 10 10 THR CA C 31 63.291 63.291 61.603 1.688 18332 40 1 . 1 1 10 10 THR CB C 31 69.490 69.490 69.245 0.245 18332 41 1 . 1 1 10 10 THR H H 31 8.284 8.284 8.258 0.026 18332 42 1 . 1 1 11 11 PHE N N 32 129.214 129.214 123.585 5.629 18332 43 1 . 1 1 11 11 PHE HA H 32 4.167 4.167 4.978 -0.811 18332 44 1 . 1 1 11 11 PHE C C 32 172.082 172.082 172.813 -0.731 18332 45 1 . 1 1 11 11 PHE CA C 32 55.403 55.403 54.322 1.081 18332 46 1 . 1 1 11 11 PHE CB C 32 39.318 39.318 39.452 -0.134 18332 47 1 . 1 1 11 11 PHE H H 32 8.029 8.029 7.928 0.101 18332 48 1 . 1 1 12 12 PRO HA H 33 4.130 4.130 4.749 -0.619 18332 49 1 . 1 1 12 12 PRO CA C 33 62.885 62.885 62.577 0.308 18332 50 1 . 1 1 12 12 PRO CB C 33 31.435 31.435 32.242 -0.807 18332 51 1 . 1 1 13 13 LYS N N 34 120.291 120.291 122.370 -2.079 18332 52 1 . 1 1 13 13 LYS HA H 34 4.172 4.172 4.370 -0.198 18332 53 1 . 1 1 13 13 LYS CA C 34 58.877 58.877 57.989 0.888 18332 54 1 . 1 1 13 13 LYS CB C 34 31.852 31.852 33.726 -1.874 18332 55 1 . 1 1 13 13 LYS H H 34 7.980 7.980 8.617 -0.637 18332 56 1 . 1 1 14 14 CYS N N 35 116.206 116.206 116.601 -0.395 18332 57 1 . 1 1 14 14 CYS HA H 35 5.081 5.081 4.905 0.176 18332 58 1 . 1 1 14 14 CYS CA C 35 54.045 54.045 56.791 -2.746 18332 59 1 . 1 1 14 14 CYS CB C 35 40.904 40.904 28.000 12.904 18332 60 1 . 1 1 14 14 CYS H H 35 8.056 8.056 7.896 0.160 18332 61 1 . 1 1 15 15 GLU N N 36 122.110 122.110 123.266 -1.156 18332 62 1 . 1 1 15 15 GLU HA H 36 4.017 4.017 4.160 -0.143 18332 63 1 . 1 1 15 15 GLU CA C 36 59.377 59.377 58.651 0.726 18332 64 1 . 1 1 15 15 GLU CB C 36 29.852 29.852 29.808 0.044 18332 65 1 . 1 1 15 15 GLU H H 36 8.949 8.949 8.740 0.208 18332 66 1 . 1 1 16 16 ASP N N 37 115.460 115.460 118.820 -3.360 18332 67 1 . 1 1 16 16 ASP HA H 37 4.586 4.586 4.700 -0.114 18332 68 1 . 1 1 16 16 ASP CA C 37 54.947 54.947 54.182 0.765 18332 69 1 . 1 1 16 16 ASP CB C 37 40.051 40.051 41.347 -1.296 18332 70 1 . 1 1 16 16 ASP H H 37 8.947 8.947 8.237 0.710 18332 71 1 . 1 1 17 17 LEU N N 38 119.514 119.514 121.846 -2.332 18332 72 1 . 1 1 17 17 LEU HA H 38 4.550 4.550 4.290 0.260 18332 73 1 . 1 1 17 17 LEU CA C 38 54.800 54.800 55.385 -0.585 18332 74 1 . 1 1 17 17 LEU CB C 38 43.291 43.291 42.723 0.568 18332 75 1 . 1 1 17 17 LEU H H 38 7.468 7.468 7.546 -0.078 18332 76 1 . 1 1 18 18 ASP N N 39 118.819 118.819 120.951 -2.132 18332 77 1 . 1 1 18 18 ASP HA H 39 4.831 4.831 4.833 -0.002 18332 78 1 . 1 1 18 18 ASP CA C 39 51.261 51.261 53.123 -1.863 18332 79 1 . 1 1 18 18 ASP CB C 39 41.863 41.863 43.448 -1.585 18332 80 1 . 1 1 18 18 ASP H H 39 7.645 7.645 8.133 -0.488 18332 81 1 . 1 1 19 19 ALA N N 40 120.945 120.945 122.284 -1.339 18332 82 1 . 1 1 19 19 ALA HA H 40 3.202 3.202 3.256 -0.054 18332 83 1 . 1 1 19 19 ALA CA C 40 55.690 55.690 55.048 0.642 18332 84 1 . 1 1 19 19 ALA CB C 40 18.317 18.317 18.535 -0.218 18332 85 1 . 1 1 19 19 ALA H H 40 8.457 8.457 8.551 -0.094 18332 86 1 . 1 1 20 20 ALA N N 41 117.582 117.582 120.386 -2.804 18332 87 1 . 1 1 20 20 ALA HA H 41 3.921 3.921 4.051 -0.130 18332 88 1 . 1 1 20 20 ALA CA C 41 55.042 55.042 54.885 0.157 18332 89 1 . 1 1 20 20 ALA CB C 41 17.773 17.773 18.092 -0.319 18332 90 1 . 1 1 20 20 ALA H H 41 7.944 7.944 8.305 -0.361 18332 91 1 . 1 1 21 21 GLY N N 42 109.614 109.614 107.223 2.391 18332 92 1 . 1 1 21 21 GLY CA C 42 47.069 47.069 46.590 0.479 18332 93 1 . 1 1 21 21 GLY H H 42 8.278 8.278 7.571 0.707 18332 94 1 . 1 1 22 22 ILE N N 43 126.734 126.734 123.653 3.081 18332 95 1 . 1 1 22 22 ILE HA H 43 3.731 3.731 3.469 0.263 18332 96 1 . 1 1 22 22 ILE CA C 43 61.614 61.614 63.534 -1.920 18332 97 1 . 1 1 22 22 ILE CB C 43 35.840 35.840 36.860 -1.020 18332 98 1 . 1 1 22 22 ILE H H 43 8.631 8.631 8.213 0.418 18332 99 1 . 1 1 23 23 ALA N N 44 123.871 123.871 121.653 2.218 18332 100 1 . 1 1 23 23 ALA HA H 44 3.676 3.676 3.848 -0.172 18332 101 1 . 1 1 23 23 ALA CA C 44 55.788 55.788 55.527 0.261 18332 102 1 . 1 1 23 23 ALA CB C 44 18.707 18.707 17.807 0.900 18332 103 1 . 1 1 23 23 ALA H H 44 8.347 8.347 8.016 0.331 18332 104 1 . 1 1 24 24 ALA N N 45 117.860 117.860 120.118 -2.258 18332 105 1 . 1 1 24 24 ALA HA H 45 4.047 4.047 4.017 0.030 18332 106 1 . 1 1 24 24 ALA CA C 45 55.068 55.068 54.925 0.143 18332 107 1 . 1 1 24 24 ALA CB C 45 18.177 18.177 18.053 0.124 18332 108 1 . 1 1 24 24 ALA H H 45 7.593 7.593 7.658 -0.065 18332 109 1 . 1 1 25 25 SER N N 46 115.177 115.177 114.670 0.507 18332 110 1 . 1 1 25 25 SER HA H 46 4.103 4.103 4.232 -0.129 18332 111 1 . 1 1 25 25 SER CA C 46 62.044 62.044 61.501 0.543 18332 112 1 . 1 1 25 25 SER CB C 46 63.061 63.061 63.239 -0.178 18332 113 1 . 1 1 25 25 SER H H 46 8.086 8.086 7.970 0.116 18332 114 1 . 1 1 26 26 VAL N N 47 123.762 123.762 122.338 1.424 18332 115 1 . 1 1 26 26 VAL HA H 47 3.831 3.831 3.611 0.221 18332 116 1 . 1 1 26 26 VAL CA C 47 67.401 67.401 65.965 1.436 18332 117 1 . 1 1 26 26 VAL CB C 47 31.775 31.775 31.506 0.269 18332 118 1 . 1 1 26 26 VAL H H 47 8.733 8.733 8.494 0.239 18332 119 1 . 1 1 27 27 LYS N N 48 118.412 118.412 120.017 -1.605 18332 120 1 . 1 1 27 27 LYS HA H 48 3.729 3.729 4.076 -0.347 18332 121 1 . 1 1 27 27 LYS CA C 48 61.242 61.242 60.379 0.863 18332 122 1 . 1 1 27 27 LYS CB C 48 32.696 32.696 32.088 0.608 18332 123 1 . 1 1 27 27 LYS H H 48 7.931 7.931 8.368 -0.437 18332 124 1 . 1 1 28 28 ARG N N 49 116.894 116.894 119.373 -2.479 18332 125 1 . 1 1 28 28 ARG HA H 49 4.123 4.123 4.034 0.089 18332 126 1 . 1 1 28 28 ARG CA C 49 59.414 59.414 59.301 0.113 18332 127 1 . 1 1 28 28 ARG CB C 49 30.338 30.338 29.938 0.400 18332 128 1 . 1 1 28 28 ARG H H 49 7.941 7.941 8.105 -0.164 18332 129 1 . 1 1 29 29 ASP N N 50 119.598 119.598 119.311 0.287 18332 130 1 . 1 1 29 29 ASP HA H 50 4.161 4.161 4.357 -0.196 18332 131 1 . 1 1 29 29 ASP CA C 50 58.581 58.581 57.522 1.059 18332 132 1 . 1 1 29 29 ASP CB C 50 43.769 43.769 40.547 3.222 18332 133 1 . 1 1 29 29 ASP H H 50 8.250 8.250 8.047 0.203 18332 134 1 . 1 1 30 30 TYR N N 51 119.757 119.757 117.654 2.103 18332 135 1 . 1 1 30 30 TYR CA C 51 62.615 62.615 60.835 1.780 18332 136 1 . 1 1 30 30 TYR CB C 51 38.668 38.668 38.204 0.464 18332 137 1 . 1 1 30 30 TYR H H 51 8.680 8.680 7.470 1.210 18332 138 1 . 1 1 31 31 GLN N N 52 115.572 115.572 118.759 -3.187 18332 139 1 . 1 1 31 31 GLN HA H 52 4.126 4.126 3.990 0.136 18332 140 1 . 1 1 31 31 GLN C C 52 178.235 178.235 178.077 0.158 18332 141 1 . 1 1 31 31 GLN CA C 52 59.256 59.256 58.725 0.531 18332 142 1 . 1 1 31 31 GLN H H 52 8.287 8.287 8.436 -0.149 18332 143 1 . 1 1 32 32 GLN N N 53 114.416 114.416 117.915 -3.499 18332 144 1 . 1 1 32 32 GLN C C 53 177.224 177.224 176.893 0.331 18332 145 1 . 1 1 32 32 GLN CA C 53 57.673 57.673 57.370 0.303 18332 146 1 . 1 1 32 32 GLN CB C 53 29.425 29.425 28.739 0.686 18332 147 1 . 1 1 32 32 GLN H H 53 8.848 8.848 8.061 0.787 18332 148 1 . 1 1 45 45 VAL HA H 66 4.239 4.239 4.034 0.205 18332 149 1 . 1 1 45 45 VAL CA C 66 63.712 63.712 63.249 0.463 18332 150 1 . 1 1 45 45 VAL CB C 66 32.252 32.252 31.989 0.263 18332 151 1 . 1 1 46 46 GLY N N 67 108.542 108.542 107.640 0.902 18332 152 1 . 1 1 46 46 GLY CA C 67 45.910 45.910 45.037 0.873 18332 153 1 . 1 1 46 46 GLY H H 67 8.027 8.027 7.885 0.142 18332 154 1 . 1 1 50 50 PRO HA H 71 4.129 4.129 4.600 -0.471 18332 155 1 . 1 1 50 50 PRO C C 71 176.009 176.009 176.283 -0.274 18332 156 1 . 1 1 50 50 PRO CA C 71 62.889 62.889 62.668 0.221 18332 157 1 . 1 1 50 50 PRO CB C 71 32.769 32.769 32.537 0.232 18332 158 1 . 1 1 51 51 VAL N N 72 123.129 123.129 124.000 -0.871 18332 159 1 . 1 1 51 51 VAL HA H 72 4.166 4.166 4.183 -0.017 18332 160 1 . 1 1 51 51 VAL C C 72 174.364 174.364 175.335 -0.971 18332 161 1 . 1 1 51 51 VAL CA C 72 62.794 62.794 61.718 1.075 18332 162 1 . 1 1 51 51 VAL CB C 72 32.947 32.947 32.456 0.491 18332 163 1 . 1 1 51 51 VAL H H 72 8.537 8.537 8.233 0.304 18332 164 1 . 1 1 52 52 ALA N N 73 128.689 128.689 131.528 -2.839 18332 165 1 . 1 1 52 52 ALA HA H 73 5.437 5.437 5.239 0.198 18332 166 1 . 1 1 52 52 ALA C C 73 176.104 176.104 176.847 -0.743 18332 167 1 . 1 1 52 52 ALA CA C 73 50.307 50.307 51.106 -0.799 18332 168 1 . 1 1 52 52 ALA CB C 73 21.672 21.672 20.264 1.408 18332 169 1 . 1 1 52 52 ALA H H 73 8.272 8.272 8.497 -0.225 18332 170 1 . 1 1 53 53 TRP N N 74 122.550 122.550 122.952 -0.402 18332 171 1 . 1 1 53 53 TRP HA H 74 4.890 4.890 5.071 -0.180 18332 172 1 . 1 1 53 53 TRP C C 74 174.515 174.515 173.477 1.038 18332 173 1 . 1 1 53 53 TRP CA C 74 56.883 56.883 55.098 1.786 18332 174 1 . 1 1 53 53 TRP CB C 74 32.120 32.120 31.418 0.702 18332 175 1 . 1 1 53 53 TRP H H 74 9.301 9.301 8.971 0.330 18332 176 1 . 1 1 54 54 VAL HA H 75 4.424 4.424 4.473 -0.049 18332 177 1 . 1 1 54 54 VAL C C 75 174.906 174.906 175.159 -0.253 18332 178 1 . 1 1 54 54 VAL CA C 75 60.326 60.326 59.890 0.436 18332 179 1 . 1 1 54 54 VAL CB C 75 34.985 34.985 34.290 0.695 18332 180 1 . 1 1 55 55 SER N N 76 121.442 121.442 122.986 -1.544 18332 181 1 . 1 1 55 55 SER HA H 76 4.427 4.427 4.646 -0.219 18332 182 1 . 1 1 55 55 SER CA C 76 55.979 55.979 57.197 -1.218 18332 183 1 . 1 1 55 55 SER CB C 76 62.223 62.223 63.668 -1.445 18332 184 1 . 1 1 55 55 SER H H 76 7.855 7.855 8.427 -0.572 18332 185 1 . 1 1 56 56 LEU N N 77 129.932 129.932 129.531 0.400 18332 186 1 . 1 1 56 56 LEU HA H 77 3.829 3.829 4.085 -0.256 18332 187 1 . 1 1 56 56 LEU CA C 77 58.257 58.257 58.380 -0.123 18332 188 1 . 1 1 56 56 LEU CB C 77 41.844 41.844 41.565 0.279 18332 189 1 . 1 1 56 56 LEU H H 77 8.256 8.256 9.130 -0.874 18332 190 1 . 1 1 57 57 GLN N N 78 115.179 115.179 116.866 -1.687 18332 191 1 . 1 1 57 57 GLN HA H 78 4.186 4.186 4.187 -0.001 18332 192 1 . 1 1 57 57 GLN CA C 78 57.730 57.730 58.033 -0.303 18332 193 1 . 1 1 57 57 GLN CB C 78 28.156 28.156 28.187 -0.032 18332 194 1 . 1 1 57 57 GLN H H 78 8.614 8.614 8.601 0.013 18332 195 1 . 1 1 58 58 ASP N N 79 116.803 116.803 116.814 -0.012 18332 196 1 . 1 1 58 58 ASP HA H 79 4.901 4.901 4.734 0.167 18332 197 1 . 1 1 58 58 ASP CA C 79 54.261 54.261 53.562 0.699 18332 198 1 . 1 1 58 58 ASP CB C 79 43.008 43.008 42.076 0.931 18332 199 1 . 1 1 58 58 ASP H H 79 7.486 7.486 7.704 -0.218 18332 200 1 . 1 1 59 59 ILE N N 80 121.887 121.887 121.582 0.305 18332 201 1 . 1 1 59 59 ILE HA H 80 4.344 4.344 3.933 0.411 18332 202 1 . 1 1 59 59 ILE CA C 80 63.397 63.397 61.793 1.604 18332 203 1 . 1 1 59 59 ILE CB C 80 38.796 38.796 36.106 2.690 18332 204 1 . 1 1 59 59 ILE H H 80 7.278 7.278 7.591 -0.313 18332 205 1 . 1 1 60 60 GLN N N 81 126.140 126.140 126.788 -0.648 18332 206 1 . 1 1 60 60 GLN HA H 81 4.983 4.983 4.835 0.148 18332 207 1 . 1 1 60 60 GLN CA C 81 54.165 54.165 54.142 0.023 18332 208 1 . 1 1 60 60 GLN CB C 81 32.639 32.639 32.938 -0.298 18332 209 1 . 1 1 60 60 GLN H H 81 8.318 8.318 8.278 0.040 18332 210 1 . 1 1 61 61 GLY N N 82 111.215 111.215 107.831 3.384 18332 211 1 . 1 1 61 61 GLY CA C 82 45.844 45.844 44.894 0.950 18332 212 1 . 1 1 61 61 GLY H H 82 8.484 8.484 8.264 0.220 18332 213 1 . 1 1 62 62 LYS N N 83 119.467 119.467 120.312 -0.845 18332 214 1 . 1 1 62 62 LYS HA H 83 3.986 3.986 4.403 -0.417 18332 215 1 . 1 1 62 62 LYS CA C 83 56.248 56.248 54.674 1.574 18332 216 1 . 1 1 62 62 LYS CB C 83 34.501 34.501 35.095 -0.594 18332 217 1 . 1 1 62 62 LYS H H 83 7.669 7.669 8.030 -0.361 18332 218 1 . 1 1 63 63 ASP N N 84 124.240 124.240 123.307 0.933 18332 219 1 . 1 1 63 63 ASP HA H 84 4.181 4.181 4.196 -0.015 18332 220 1 . 1 1 63 63 ASP CA C 84 56.029 56.029 56.904 -0.875 18332 221 1 . 1 1 63 63 ASP CB C 84 39.258 39.258 40.357 -1.099 18332 222 1 . 1 1 63 63 ASP H H 84 9.052 9.052 8.924 0.128 18332 223 1 . 1 1 64 64 ASP N N 85 110.367 110.367 115.392 -5.025 18332 224 1 . 1 1 64 64 ASP HA H 85 4.240 4.240 4.673 -0.433 18332 225 1 . 1 1 64 64 ASP CA C 85 56.115 56.115 53.973 2.142 18332 226 1 . 1 1 64 64 ASP CB C 85 40.468 40.468 42.746 -2.277 18332 227 1 . 1 1 64 64 ASP H H 85 8.261 8.261 8.264 -0.003 18332 228 1 . 1 1 65 65 LYS N N 86 119.587 119.587 121.520 -1.932 18332 229 1 . 1 1 65 65 LYS HA H 86 5.352 5.352 5.505 -0.153 18332 230 1 . 1 1 65 65 LYS CA C 86 55.218 55.218 55.289 -0.071 18332 231 1 . 1 1 65 65 LYS CB C 86 34.418 34.418 34.676 -0.258 18332 232 1 . 1 1 65 65 LYS H H 86 7.460 7.460 7.699 -0.239 18332 233 1 . 1 1 66 66 TRP N N 87 121.490 121.490 123.904 -2.413 18332 234 1 . 1 1 66 66 TRP HA H 87 5.307 5.307 5.209 0.098 18332 235 1 . 1 1 66 66 TRP C C 87 175.839 175.839 175.446 0.393 18332 236 1 . 1 1 66 66 TRP CA C 87 55.834 55.834 56.058 -0.223 18332 237 1 . 1 1 66 66 TRP CB C 87 34.217 34.217 33.578 0.639 18332 238 1 . 1 1 66 66 TRP H H 87 8.903 8.903 9.185 -0.282 18332 239 1 . 1 1 67 67 SER N N 88 118.488 118.488 115.694 2.794 18332 240 1 . 1 1 67 67 SER HA H 88 5.236 5.236 5.666 -0.430 18332 241 1 . 1 1 67 67 SER CA C 88 57.197 57.197 56.358 0.839 18332 242 1 . 1 1 67 67 SER CB C 88 63.945 63.945 64.987 -1.042 18332 243 1 . 1 1 67 67 SER H H 88 9.382 9.382 9.465 -0.083 18332 244 1 . 1 1 68 68 VAL N N 89 127.693 127.693 127.340 0.353 18332 245 1 . 1 1 68 68 VAL HA H 89 4.620 4.620 4.447 0.173 18332 246 1 . 1 1 68 68 VAL CA C 89 59.246 59.246 59.431 -0.185 18332 247 1 . 1 1 68 68 VAL CB C 89 35.649 35.649 32.418 3.231 18332 248 1 . 1 1 68 68 VAL H H 89 9.360 9.360 8.598 0.762 18332 249 1 . 1 1 69 69 PRO HA H 90 4.077 4.077 4.418 -0.342 18332 250 1 . 1 1 69 69 PRO C C 90 174.726 174.726 175.774 -1.048 18332 251 1 . 1 1 69 69 PRO CA C 90 61.967 61.967 62.546 -0.579 18332 252 1 . 1 1 69 69 PRO CB C 90 31.095 31.095 31.822 -0.727 18332 253 1 . 1 1 70 70 LEU N N 91 126.522 126.522 123.475 3.048 18332 254 1 . 1 1 70 70 LEU HA H 91 4.818 4.818 4.387 0.431 18332 255 1 . 1 1 70 70 LEU C C 91 173.906 173.906 176.272 -2.367 18332 256 1 . 1 1 70 70 LEU CA C 91 53.978 53.978 54.487 -0.509 18332 257 1 . 1 1 70 70 LEU CB C 91 46.386 46.386 41.643 4.743 18332 258 1 . 1 1 70 70 LEU H H 91 8.767 8.767 8.268 0.499 18332 259 1 . 1 1 71 71 THR HA H 92 5.105 5.105 4.389 0.716 18332 260 1 . 1 1 71 71 THR H H 92 9.034 9.034 8.193 0.841 18332 261 1 . 1 1 72 72 VAL HA H 93 4.532 4.532 4.874 -0.342 18332 262 1 . 1 1 72 72 VAL CA C 93 61.333 61.333 60.060 1.273 18332 263 1 . 1 1 72 72 VAL CB C 93 33.826 33.826 34.631 -0.805 18332 264 1 . 1 1 73 73 ARG N N 94 126.565 126.565 127.821 -1.257 18332 265 1 . 1 1 73 73 ARG HA H 94 4.900 4.900 4.524 0.377 18332 266 1 . 1 1 73 73 ARG CA C 94 55.931 55.931 55.572 0.359 18332 267 1 . 1 1 73 73 ARG CB C 94 31.104 31.104 29.982 1.122 18332 268 1 . 1 1 73 73 ARG H H 94 8.833 8.833 8.645 0.188 18332 269 1 . 1 1 74 74 GLY N N 95 112.938 112.938 111.180 1.758 18332 270 1 . 1 1 74 74 GLY CA C 95 44.454 44.454 44.908 -0.454 18332 271 1 . 1 1 74 74 GLY H H 95 8.562 8.562 8.094 0.468 18332 272 1 . 1 1 75 75 LYS N N 96 119.229 119.229 120.930 -1.701 18332 273 1 . 1 1 75 75 LYS HA H 96 4.243 4.243 4.392 -0.149 18332 274 1 . 1 1 75 75 LYS CA C 96 59.295 59.295 57.484 1.811 18332 275 1 . 1 1 75 75 LYS CB C 96 32.597 32.597 32.753 -0.156 18332 276 1 . 1 1 75 75 LYS H H 96 8.074 8.074 8.473 -0.399 18332 277 1 . 1 1 76 76 SER N N 97 111.880 111.880 114.455 -2.575 18332 278 1 . 1 1 76 76 SER HA H 97 4.625 4.625 4.462 0.163 18332 279 1 . 1 1 76 76 SER CA C 97 58.593 58.593 57.967 0.626 18332 280 1 . 1 1 76 76 SER CB C 97 64.106 64.106 63.496 0.610 18332 281 1 . 1 1 76 76 SER H H 97 8.828 8.828 8.044 0.784 18332 282 1 . 1 1 77 77 ALA N N 98 122.995 122.995 124.273 -1.278 18332 283 1 . 1 1 77 77 ALA HA H 98 4.121 4.121 4.540 -0.419 18332 284 1 . 1 1 77 77 ALA CA C 98 51.218 51.218 51.593 -0.375 18332 285 1 . 1 1 77 77 ALA CB C 98 21.866 21.866 20.148 1.718 18332 286 1 . 1 1 77 77 ALA H H 98 7.341 7.341 7.367 -0.026 18332 287 1 . 1 1 78 78 ASP N N 99 115.649 115.649 121.210 -5.561 18332 288 1 . 1 1 78 78 ASP HA H 99 5.435 5.435 4.788 0.647 18332 289 1 . 1 1 78 78 ASP CA C 99 52.144 52.144 53.631 -1.488 18332 290 1 . 1 1 78 78 ASP CB C 99 43.392 43.392 43.203 0.189 18332 291 1 . 1 1 78 78 ASP H H 99 8.206 8.206 8.385 -0.179 18332 292 1 . 1 1 79 79 ILE N N 100 120.032 120.032 118.926 1.107 18332 293 1 . 1 1 79 79 ILE HA H 100 4.177 4.177 4.528 -0.351 18332 294 1 . 1 1 79 79 ILE CA C 100 60.560 60.560 60.227 0.333 18332 295 1 . 1 1 79 79 ILE CB C 100 41.095 41.095 39.213 1.882 18332 296 1 . 1 1 79 79 ILE H H 100 9.039 9.039 8.271 0.768 18332 297 1 . 1 1 83 83 VAL HA H 104 4.779 4.779 4.721 0.057 18332 298 1 . 1 1 83 83 VAL CA C 104 61.192 61.192 61.878 -0.686 18332 299 1 . 1 1 83 83 VAL CB C 104 31.896 31.896 33.420 -1.523 18332 300 1 . 1 1 84 84 SER N N 105 124.376 124.376 123.409 0.967 18332 301 1 . 1 1 84 84 SER HA H 105 5.393 5.393 5.232 0.161 18332 302 1 . 1 1 84 84 SER CA C 105 56.419 56.419 57.473 -1.054 18332 303 1 . 1 1 84 84 SER CB C 105 63.496 63.496 63.700 -0.204 18332 304 1 . 1 1 84 84 SER H H 105 8.973 8.973 8.798 0.175 18332 305 1 . 1 1 85 85 VAL N N 106 127.349 127.349 128.401 -1.052 18332 306 1 . 1 1 85 85 VAL HA H 106 4.090 4.090 4.364 -0.275 18332 307 1 . 1 1 85 85 VAL CA C 106 61.843 61.843 61.814 0.029 18332 308 1 . 1 1 85 85 VAL CB C 106 34.995 34.995 33.001 1.994 18332 309 1 . 1 1 85 85 VAL H H 106 9.254 9.254 9.231 0.023 18332 310 1 . 1 1 86 86 ASP N N 107 126.522 126.522 128.434 -1.912 18332 311 1 . 1 1 86 86 ASP HA H 107 5.149 5.149 5.120 0.029 18332 312 1 . 1 1 86 86 ASP CA C 107 52.528 52.528 53.903 -1.375 18332 313 1 . 1 1 86 86 ASP CB C 107 41.694 41.694 42.193 -0.499 18332 314 1 . 1 1 86 86 ASP H H 107 8.877 8.877 8.707 0.170 18332 315 1 . 1 1 87 87 CYS N N 108 120.863 120.863 125.947 -5.084 18332 316 1 . 1 1 87 87 CYS HA H 108 4.828 4.828 4.352 0.476 18332 317 1 . 1 1 87 87 CYS CA C 108 57.070 57.070 61.114 -4.044 18332 318 1 . 1 1 87 87 CYS CB C 108 40.994 40.994 27.779 13.215 18332 319 1 . 1 1 87 87 CYS H H 108 8.989 8.989 9.346 -0.357 18332 320 1 . 1 1 88 88 LYS N N 109 118.800 118.800 120.102 -1.302 18332 321 1 . 1 1 88 88 LYS HA H 109 4.384 4.384 4.174 0.210 18332 322 1 . 1 1 88 88 LYS CA C 109 58.418 58.418 58.471 -0.053 18332 323 1 . 1 1 88 88 LYS CB C 109 32.625 32.625 31.914 0.711 18332 324 1 . 1 1 88 88 LYS H H 109 8.374 8.374 8.674 -0.300 18332 325 1 . 1 1 89 89 ALA N N 110 119.495 119.495 119.150 0.345 18332 326 1 . 1 1 89 89 ALA HA H 110 4.285 4.285 4.387 -0.102 18332 327 1 . 1 1 89 89 ALA CA C 110 52.221 52.221 52.058 0.163 18332 328 1 . 1 1 89 89 ALA CB C 110 19.837 19.837 19.870 -0.033 18332 329 1 . 1 1 89 89 ALA H H 110 7.777 7.777 7.758 0.019 18332 330 1 . 1 1 90 90 GLY N N 111 107.111 107.111 106.565 0.546 18332 331 1 . 1 1 90 90 GLY CA C 111 47.745 47.745 45.150 2.595 18332 332 1 . 1 1 90 90 GLY H H 111 8.084 8.084 7.639 0.445 18332 333 1 . 1 1 91 91 MET N N 112 118.682 118.682 118.041 0.641 18332 334 1 . 1 1 91 91 MET HA H 112 5.426 5.426 4.668 0.758 18332 335 1 . 1 1 91 91 MET CA C 112 53.755 53.755 54.114 -0.359 18332 336 1 . 1 1 91 91 MET CB C 112 37.293 37.293 36.902 0.391 18332 337 1 . 1 1 91 91 MET H H 112 7.731 7.731 7.831 -0.100 18332 338 1 . 1 1 92 92 ALA N N 113 123.295 123.295 121.981 1.314 18332 339 1 . 1 1 92 92 ALA HA H 113 5.297 5.297 5.322 -0.025 18332 340 1 . 1 1 92 92 ALA CA C 113 50.306 50.306 51.401 -1.095 18332 341 1 . 1 1 92 92 ALA CB C 113 23.342 23.342 21.501 1.841 18332 342 1 . 1 1 92 92 ALA H H 113 9.225 9.225 8.353 0.872 18332 343 1 . 1 1 93 93 GLU N N 114 120.553 120.553 125.093 -4.540 18332 344 1 . 1 1 93 93 GLU HA H 114 5.348 5.348 4.620 0.728 18332 345 1 . 1 1 93 93 GLU CA C 114 54.721 54.721 54.896 -0.175 18332 346 1 . 1 1 93 93 GLU CB C 114 32.530 32.530 31.314 1.216 18332 347 1 . 1 1 93 93 GLU H H 114 8.840 8.840 8.756 0.084 18332 stop_ save_