data_17729 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 17729 _Entry.PDB_ID 2LEV 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 17729 _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 7 7 HIS N N -3 120.845 120.845 110.070 10.775 17729 2 1 1 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.374 0.158 17729 3 1 1 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.671 -1.148 17729 4 1 1 . 1 1 7 7 HIS CB C -3 29.612 29.612 27.093 2.519 17729 5 1 1 . 1 1 7 7 HIS H H -3 8.599 8.599 8.473 0.126 17729 6 1 1 . 1 1 8 8 SER N N -2 117.754 117.754 114.174 3.580 17729 7 1 1 . 1 1 8 8 SER HA H -2 4.295 4.295 4.428 -0.133 17729 8 1 1 . 1 1 8 8 SER CA C -2 58.301 58.301 58.993 -0.692 17729 9 1 1 . 1 1 8 8 SER CB C -2 63.759 63.759 64.931 -1.172 17729 10 1 1 . 1 1 8 8 SER H H -2 8.407 8.407 7.448 0.959 17729 11 1 1 . 1 1 9 9 MET N N -1 122.201 122.201 118.962 3.239 17729 12 1 1 . 1 1 9 9 MET HA H -1 4.371 4.371 4.226 0.145 17729 13 1 1 . 1 1 9 9 MET CA C -1 55.513 55.513 56.133 -0.620 17729 14 1 1 . 1 1 9 9 MET CB C -1 32.610 32.610 32.465 0.145 17729 15 1 1 . 1 1 9 9 MET H H -1 8.467 8.467 7.969 0.498 17729 16 1 1 . 1 1 10 10 GLY N N 0 109.518 109.518 109.393 0.125 17729 17 1 1 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.861 0.506 17729 18 1 1 . 1 1 10 10 GLY H H 0 8.303 8.303 8.385 -0.082 17729 19 1 1 . 1 1 11 11 ASN N N 1 118.803 118.803 122.356 -3.553 17729 20 1 1 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.942 -0.336 17729 21 1 1 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.897 0.359 17729 22 1 1 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.428 -1.534 17729 23 1 1 . 1 1 11 11 ASN H H 1 8.275 8.275 7.882 0.393 17729 24 1 1 . 1 1 12 12 SER N N 2 115.840 115.840 116.821 -0.981 17729 25 1 1 . 1 1 12 12 SER HA H 2 4.310 4.310 4.548 -0.238 17729 26 1 1 . 1 1 12 12 SER CA C 2 58.559 58.559 58.786 -0.227 17729 27 1 1 . 1 1 12 12 SER CB C 2 63.659 63.659 64.926 -1.267 17729 28 1 1 . 1 1 12 12 SER H H 2 8.224 8.224 8.508 -0.284 17729 29 1 1 . 1 1 13 13 SER N N 3 117.557 117.557 118.619 -1.062 17729 30 1 1 . 1 1 13 13 SER HA H 3 4.304 4.304 4.558 -0.254 17729 31 1 1 . 1 1 13 13 SER CA C 3 58.541 58.541 58.319 0.222 17729 32 1 1 . 1 1 13 13 SER CB C 3 63.661 63.661 62.769 0.892 17729 33 1 1 . 1 1 13 13 SER H H 3 8.228 8.228 8.305 -0.077 17729 34 1 1 . 1 1 14 14 LYS N N 4 122.301 122.301 121.124 1.177 17729 35 1 1 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.430 -0.249 17729 36 1 1 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.910 0.573 17729 37 1 1 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.180 -2.398 17729 38 1 1 . 1 1 14 14 LYS H H 4 8.192 8.192 7.803 0.389 17729 39 1 1 . 1 1 15 15 GLY N N 5 109.122 109.122 110.469 -1.347 17729 40 1 1 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.542 0.001 17729 41 1 1 . 1 1 15 15 GLY H H 5 8.275 8.275 8.560 -0.285 17729 42 1 1 . 1 1 16 16 VAL N N 6 117.135 117.135 125.782 -8.647 17729 43 1 1 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.106 0.309 17729 44 1 1 . 1 1 16 16 VAL CA C 6 60.773 60.773 61.052 -0.279 17729 45 1 1 . 1 1 16 16 VAL CB C 6 33.830 33.830 32.704 1.126 17729 46 1 1 . 1 1 16 16 VAL H H 6 7.522 7.522 7.949 -0.427 17729 47 1 1 . 1 1 17 17 TYR N N 7 120.317 120.317 122.908 -2.591 17729 48 1 1 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.352 -0.971 17729 49 1 1 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.364 1.127 17729 50 1 1 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.349 -1.218 17729 51 1 1 . 1 1 17 17 TYR H H 7 7.929 7.929 8.039 -0.110 17729 52 1 1 . 1 1 18 18 TYR N N 8 117.105 117.105 118.646 -1.541 17729 53 1 1 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.258 0.068 17729 54 1 1 . 1 1 18 18 TYR CA C 8 56.891 56.891 57.787 -0.896 17729 55 1 1 . 1 1 18 18 TYR CB C 8 41.298 41.298 41.343 -0.045 17729 56 1 1 . 1 1 18 18 TYR H H 8 8.646 8.646 9.167 -0.521 17729 57 1 1 . 1 1 19 19 ARG N N 9 122.698 122.698 125.180 -2.482 17729 58 1 1 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.515 0.034 17729 59 1 1 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.315 0.482 17729 60 1 1 . 1 1 19 19 ARG CB C 9 35.578 35.578 33.681 1.897 17729 61 1 1 . 1 1 19 19 ARG H H 9 9.373 9.373 9.284 0.089 17729 62 1 1 . 1 1 20 20 ASN N N 10 122.244 122.244 124.798 -2.554 17729 63 1 1 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.708 0.244 17729 64 1 1 . 1 1 20 20 ASN CA C 10 49.964 49.964 50.614 -0.650 17729 65 1 1 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.826 -2.271 17729 66 1 1 . 1 1 20 20 ASN H H 10 7.651 7.651 7.728 -0.077 17729 67 1 1 . 1 1 21 21 GLU N N 11 118.795 118.795 118.811 -0.016 17729 68 1 1 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.974 -0.052 17729 69 1 1 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.994 -0.208 17729 70 1 1 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.525 0.470 17729 71 1 1 . 1 1 21 21 GLU H H 11 8.889 8.889 8.449 0.440 17729 72 1 1 . 1 1 22 22 GLU N N 12 116.576 116.576 118.477 -1.901 17729 73 1 1 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.060 0.062 17729 74 1 1 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.296 -0.066 17729 75 1 1 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.729 -0.340 17729 76 1 1 . 1 1 22 22 GLU H H 12 7.280 7.280 8.178 -0.898 17729 77 1 1 . 1 1 23 23 GLY N N 13 106.901 106.901 107.258 -0.357 17729 78 1 1 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.124 0.011 17729 79 1 1 . 1 1 23 23 GLY H H 13 7.732 7.732 7.828 -0.096 17729 80 1 1 . 1 1 24 24 GLN N N 14 121.137 121.137 119.474 1.663 17729 81 1 1 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.289 -0.163 17729 82 1 1 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.919 0.190 17729 83 1 1 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.720 -0.625 17729 84 1 1 . 1 1 24 24 GLN H H 14 7.737 7.737 7.866 -0.129 17729 85 1 1 . 1 1 25 25 THR N N 15 109.710 109.710 111.206 -1.496 17729 86 1 1 . 1 1 25 25 THR HA H 15 5.829 5.829 6.083 -0.254 17729 87 1 1 . 1 1 25 25 THR CA C 15 60.280 60.280 60.175 0.105 17729 88 1 1 . 1 1 25 25 THR CB C 15 73.126 73.126 71.487 1.639 17729 89 1 1 . 1 1 25 25 THR H H 15 8.351 8.351 8.407 -0.056 17729 90 1 1 . 1 1 26 26 TRP N N 16 122.132 122.132 126.468 -4.336 17729 91 1 1 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.086 0.189 17729 92 1 1 . 1 1 26 26 TRP CA C 16 56.638 56.638 55.657 0.980 17729 93 1 1 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.196 0.070 17729 94 1 1 . 1 1 26 26 TRP H H 16 9.480 9.480 9.291 0.189 17729 95 1 1 . 1 1 27 27 SER N N 17 124.023 124.023 123.363 0.660 17729 96 1 1 . 1 1 27 27 SER HA H 17 4.231 4.231 4.308 -0.077 17729 97 1 1 . 1 1 27 27 SER CA C 17 59.522 59.522 60.949 -1.427 17729 98 1 1 . 1 1 27 27 SER CB C 17 64.161 64.161 63.709 0.452 17729 99 1 1 . 1 1 27 27 SER H H 17 8.802 8.802 8.994 -0.192 17729 100 1 1 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.281 -0.053 17729 101 1 1 . 1 1 29 29 VAL N N 19 117.282 117.282 119.675 -2.393 17729 102 1 1 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.361 -0.562 17729 103 1 1 . 1 1 29 29 VAL CA C 19 60.724 60.724 60.873 -0.149 17729 104 1 1 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.083 1.173 17729 105 1 1 . 1 1 29 29 VAL H H 19 6.540 6.540 7.255 -0.715 17729 106 1 1 . 1 1 30 30 GLY N N 20 111.415 111.415 112.337 -0.922 17729 107 1 1 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.835 -1.217 17729 108 1 1 . 1 1 30 30 GLY H H 20 8.348 8.348 8.640 -0.292 17729 109 1 1 . 1 1 31 31 ARG N N 21 118.607 118.607 124.083 -5.476 17729 110 1 1 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.709 -1.111 17729 111 1 1 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.626 2.794 17729 112 1 1 . 1 1 31 31 ARG H H 21 6.840 6.840 8.371 -1.531 17729 113 1 1 . 1 1 32 32 GLN N N 22 119.299 119.299 119.475 -0.176 17729 114 1 1 . 1 1 32 32 GLN HA H 22 2.702 2.702 2.616 0.086 17729 115 1 1 . 1 1 32 32 GLN CA C 22 52.780 52.780 53.049 -0.269 17729 116 1 1 . 1 1 32 32 GLN CB C 22 27.170 27.170 26.926 0.244 17729 117 1 1 . 1 1 32 32 GLN H H 22 6.214 6.214 8.041 -1.827 17729 118 1 1 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.196 0.191 17729 119 1 1 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.613 -1.099 17729 120 1 1 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.923 0.259 17729 121 1 1 . 1 1 34 34 ARG N N 24 123.469 123.469 120.473 2.996 17729 122 1 1 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.894 -0.412 17729 123 1 1 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.892 0.972 17729 124 1 1 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.287 0.191 17729 125 1 1 . 1 1 34 34 ARG H H 24 9.154 9.154 8.573 0.581 17729 126 1 1 . 1 1 35 35 TRP N N 25 113.687 113.687 116.979 -3.292 17729 127 1 1 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.603 -0.509 17729 128 1 1 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.766 0.807 17729 129 1 1 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.398 -1.373 17729 130 1 1 . 1 1 35 35 TRP H H 25 7.813 7.813 7.964 -0.151 17729 131 1 1 . 1 1 36 36 LEU N N 26 125.176 125.176 123.708 1.468 17729 132 1 1 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.913 -0.629 17729 133 1 1 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.251 -0.865 17729 134 1 1 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.701 -0.393 17729 135 1 1 . 1 1 36 36 LEU H H 26 5.622 5.622 7.147 -1.525 17729 136 1 1 . 1 1 37 37 LYS N N 27 119.347 119.347 119.333 0.014 17729 137 1 1 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.830 -0.364 17729 138 1 1 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.893 -0.216 17729 139 1 1 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.167 -0.590 17729 140 1 1 . 1 1 37 37 LYS H H 27 7.264 7.264 7.373 -0.109 17729 141 1 1 . 1 1 38 38 GLU N N 28 116.166 116.166 118.628 -2.462 17729 142 1 1 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.061 -0.323 17729 143 1 1 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.945 0.200 17729 144 1 1 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.253 -0.073 17729 145 1 1 . 1 1 38 38 GLU H H 28 8.355 8.355 7.567 0.788 17729 146 1 1 . 1 1 39 39 ALA N N 29 122.540 122.540 121.803 0.737 17729 147 1 1 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.079 0.108 17729 148 1 1 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.925 0.439 17729 149 1 1 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.509 -0.004 17729 150 1 1 . 1 1 39 39 ALA H H 29 7.220 7.220 8.409 -1.189 17729 151 1 1 . 1 1 40 40 LEU N N 30 119.110 119.110 120.319 -1.209 17729 152 1 1 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.648 -0.431 17729 153 1 1 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.946 -0.694 17729 154 1 1 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.540 -2.347 17729 155 1 1 . 1 1 40 40 LEU H H 30 8.143 8.143 8.022 0.121 17729 156 1 1 . 1 1 41 41 LEU N N 31 121.655 121.655 115.006 6.649 17729 157 1 1 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.226 -0.184 17729 158 1 1 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.769 0.478 17729 159 1 1 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.145 0.515 17729 160 1 1 . 1 1 41 41 LEU H H 31 7.754 7.754 7.887 -0.133 17729 161 1 1 . 1 1 42 42 ASN N N 32 116.379 116.379 117.487 -1.108 17729 162 1 1 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.639 0.107 17729 163 1 1 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.276 -1.224 17729 164 1 1 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.255 -0.018 17729 165 1 1 . 1 1 42 42 ASN H H 32 7.475 7.475 7.920 -0.445 17729 166 1 1 . 1 1 43 43 GLY N N 33 106.130 106.130 107.538 -1.408 17729 167 1 1 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.865 0.946 17729 168 1 1 . 1 1 43 43 GLY H H 33 7.674 7.674 7.762 -0.088 17729 169 1 1 . 1 1 44 44 MET N N 34 118.621 118.621 116.750 1.871 17729 170 1 1 . 1 1 44 44 MET HA H 34 4.527 4.527 5.004 -0.477 17729 171 1 1 . 1 1 44 44 MET CA C 34 55.077 55.077 54.420 0.657 17729 172 1 1 . 1 1 44 44 MET CB C 34 32.646 32.646 36.011 -3.365 17729 173 1 1 . 1 1 44 44 MET H H 34 7.731 7.731 7.408 0.323 17729 174 1 1 . 1 1 45 45 LYS N N 35 117.415 117.415 122.523 -5.108 17729 175 1 1 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.478 0.195 17729 176 1 1 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.360 -2.243 17729 177 1 1 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.074 1.763 17729 178 1 1 . 1 1 45 45 LYS H H 35 8.594 8.594 8.864 -0.270 17729 179 1 1 . 1 1 46 46 LYS N N 36 122.938 122.938 122.055 0.883 17729 180 1 1 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.324 0.492 17729 181 1 1 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.874 2.445 17729 182 1 1 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.494 0.739 17729 183 1 1 . 1 1 46 46 LYS H H 36 9.050 9.050 8.858 0.192 17729 184 1 1 . 1 1 47 47 GLU N N 37 114.163 114.163 118.524 -4.361 17729 185 1 1 . 1 1 47 47 GLU HA H 37 4.049 4.049 3.982 0.067 17729 186 1 1 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.660 1.078 17729 187 1 1 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.416 0.114 17729 188 1 1 . 1 1 47 47 GLU H H 37 9.129 9.129 8.663 0.466 17729 189 1 1 . 1 1 48 48 ASP N N 38 119.868 119.868 118.623 1.245 17729 190 1 1 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.616 -0.414 17729 191 1 1 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.342 0.558 17729 192 1 1 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.089 -0.909 17729 193 1 1 . 1 1 48 48 ASP H H 38 7.829 7.829 7.865 -0.036 17729 194 1 1 . 1 1 49 49 PHE N N 39 116.115 116.115 112.796 3.319 17729 195 1 1 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.682 0.063 17729 196 1 1 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.263 2.201 17729 197 1 1 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.543 1.853 17729 198 1 1 . 1 1 49 49 PHE H H 39 7.909 7.909 7.146 0.763 17729 199 1 1 . 1 1 50 50 LEU N N 40 122.224 122.224 123.854 -1.630 17729 200 1 1 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.365 -0.469 17729 201 1 1 . 1 1 50 50 LEU CA C 40 56.197 56.197 53.872 2.325 17729 202 1 1 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.288 1.302 17729 203 1 1 . 1 1 50 50 LEU H H 40 6.974 6.974 7.448 -0.474 17729 204 1 1 . 1 1 51 51 VAL N N 41 127.077 127.077 126.096 0.981 17729 205 1 1 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.322 -0.461 17729 206 1 1 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.208 1.531 17729 207 1 1 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.658 -1.325 17729 208 1 1 . 1 1 51 51 VAL H H 41 8.648 8.648 8.326 0.322 17729 209 1 1 . 1 1 52 52 LYS N N 42 123.896 123.896 126.556 -2.660 17729 210 1 1 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.484 -0.097 17729 211 1 1 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.876 1.465 17729 212 1 1 . 1 1 52 52 LYS CB C 42 33.813 33.813 33.619 0.194 17729 213 1 1 . 1 1 52 52 LYS H H 42 8.077 8.077 8.254 -0.177 17729 214 1 1 . 1 1 53 53 ASP N N 43 122.944 122.944 119.053 3.891 17729 215 1 1 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.510 0.024 17729 216 1 1 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.859 -2.532 17729 217 1 1 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.038 0.100 17729 218 1 1 . 1 1 53 53 ASP H H 43 8.332 8.332 8.393 -0.061 17729 219 1 1 . 1 1 54 54 THR N N 44 113.734 113.734 111.872 1.862 17729 220 1 1 . 1 1 54 54 THR HA H 44 4.184 4.184 4.382 -0.198 17729 221 1 1 . 1 1 54 54 THR CA C 44 61.564 61.564 61.562 0.002 17729 222 1 1 . 1 1 54 54 THR CB C 44 69.719 69.719 69.656 0.063 17729 223 1 1 . 1 1 54 54 THR H H 44 7.950 7.950 7.426 0.524 17729 224 1 1 . 1 1 55 55 GLU N N 45 122.650 122.650 121.096 1.554 17729 225 1 1 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.969 0.194 17729 226 1 1 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.637 -1.210 17729 227 1 1 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.307 1.870 17729 228 1 1 . 1 1 55 55 GLU H H 45 8.289 8.289 8.655 -0.366 17729 229 1 1 . 1 1 56 56 GLU N N 46 121.892 121.892 119.555 2.337 17729 230 1 1 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.321 -0.176 17729 231 1 1 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.107 0.248 17729 232 1 1 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.609 -0.167 17729 233 1 1 . 1 1 56 56 GLU H H 46 8.192 8.192 8.065 0.127 17729 234 1 2 . 1 1 7 7 HIS N N -3 120.845 120.845 109.869 10.976 17729 235 1 2 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.441 0.091 17729 236 1 2 . 1 1 7 7 HIS CA C -3 55.523 55.523 57.082 -1.559 17729 237 1 2 . 1 1 7 7 HIS CB C -3 29.612 29.612 27.304 2.308 17729 238 1 2 . 1 1 7 7 HIS H H -3 8.599 8.599 8.576 0.023 17729 239 1 2 . 1 1 8 8 SER N N -2 117.754 117.754 115.152 2.602 17729 240 1 2 . 1 1 8 8 SER HA H -2 4.295 4.295 4.339 -0.044 17729 241 1 2 . 1 1 8 8 SER CA C -2 58.301 58.301 59.239 -0.938 17729 242 1 2 . 1 1 8 8 SER CB C -2 63.759 63.759 64.822 -1.062 17729 243 1 2 . 1 1 8 8 SER H H -2 8.407 8.407 7.343 1.064 17729 244 1 2 . 1 1 9 9 MET N N -1 122.201 122.201 119.102 3.099 17729 245 1 2 . 1 1 9 9 MET HA H -1 4.371 4.371 4.117 0.254 17729 246 1 2 . 1 1 9 9 MET CA C -1 55.513 55.513 56.404 -0.891 17729 247 1 2 . 1 1 9 9 MET CB C -1 32.610 32.610 31.973 0.637 17729 248 1 2 . 1 1 9 9 MET H H -1 8.467 8.467 7.747 0.720 17729 249 1 2 . 1 1 10 10 GLY N N 0 109.518 109.518 109.436 0.082 17729 250 1 2 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.889 0.478 17729 251 1 2 . 1 1 10 10 GLY H H 0 8.303 8.303 8.309 -0.006 17729 252 1 2 . 1 1 11 11 ASN N N 1 118.803 118.803 121.982 -3.179 17729 253 1 2 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.843 -0.237 17729 254 1 2 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.488 -0.232 17729 255 1 2 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.139 -1.245 17729 256 1 2 . 1 1 11 11 ASN H H 1 8.275 8.275 8.185 0.089 17729 257 1 2 . 1 1 12 12 SER N N 2 115.840 115.840 118.990 -3.150 17729 258 1 2 . 1 1 12 12 SER HA H 2 4.310 4.310 4.627 -0.317 17729 259 1 2 . 1 1 12 12 SER CA C 2 58.559 58.559 58.145 0.414 17729 260 1 2 . 1 1 12 12 SER CB C 2 63.659 63.659 64.808 -1.149 17729 261 1 2 . 1 1 12 12 SER H H 2 8.224 8.224 8.647 -0.423 17729 262 1 2 . 1 1 13 13 SER N N 3 117.557 117.557 115.426 2.131 17729 263 1 2 . 1 1 13 13 SER HA H 3 4.304 4.304 4.606 -0.302 17729 264 1 2 . 1 1 13 13 SER CA C 3 58.541 58.541 58.671 -0.130 17729 265 1 2 . 1 1 13 13 SER CB C 3 63.661 63.661 64.038 -0.377 17729 266 1 2 . 1 1 13 13 SER H H 3 8.228 8.228 8.256 -0.028 17729 267 1 2 . 1 1 14 14 LYS N N 4 122.301 122.301 121.226 1.075 17729 268 1 2 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.542 -0.361 17729 269 1 2 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.051 1.431 17729 270 1 2 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.310 -2.528 17729 271 1 2 . 1 1 14 14 LYS H H 4 8.192 8.192 7.431 0.761 17729 272 1 2 . 1 1 15 15 GLY N N 5 109.122 109.122 110.013 -0.891 17729 273 1 2 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.805 -0.262 17729 274 1 2 . 1 1 15 15 GLY H H 5 8.275 8.275 8.641 -0.366 17729 275 1 2 . 1 1 16 16 VAL N N 6 117.135 117.135 126.407 -9.272 17729 276 1 2 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.174 0.241 17729 277 1 2 . 1 1 16 16 VAL CA C 6 60.773 60.773 60.245 0.528 17729 278 1 2 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.052 -0.222 17729 279 1 2 . 1 1 16 16 VAL H H 6 7.522 7.522 7.790 -0.268 17729 280 1 2 . 1 1 17 17 TYR N N 7 120.317 120.317 123.321 -3.004 17729 281 1 2 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.353 -0.972 17729 282 1 2 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.224 1.268 17729 283 1 2 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.297 -1.166 17729 284 1 2 . 1 1 17 17 TYR H H 7 7.929 7.929 7.836 0.093 17729 285 1 2 . 1 1 18 18 TYR N N 8 117.105 117.105 118.254 -1.149 17729 286 1 2 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.329 -0.003 17729 287 1 2 . 1 1 18 18 TYR CA C 8 56.891 56.891 57.657 -0.766 17729 288 1 2 . 1 1 18 18 TYR CB C 8 41.298 41.298 41.787 -0.489 17729 289 1 2 . 1 1 18 18 TYR H H 8 8.646 8.646 9.408 -0.762 17729 290 1 2 . 1 1 19 19 ARG N N 9 122.698 122.698 124.069 -1.371 17729 291 1 2 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.346 0.203 17729 292 1 2 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.687 0.110 17729 293 1 2 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.553 1.025 17729 294 1 2 . 1 1 19 19 ARG H H 9 9.373 9.373 8.854 0.519 17729 295 1 2 . 1 1 20 20 ASN N N 10 122.244 122.244 124.025 -1.781 17729 296 1 2 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.805 0.147 17729 297 1 2 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.683 -1.719 17729 298 1 2 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.178 -1.623 17729 299 1 2 . 1 1 20 20 ASN H H 10 7.651 7.651 7.792 -0.141 17729 300 1 2 . 1 1 21 21 GLU N N 11 118.795 118.795 117.693 1.102 17729 301 1 2 . 1 1 21 21 GLU HA H 11 3.922 3.922 4.003 -0.081 17729 302 1 2 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.141 -0.355 17729 303 1 2 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.705 0.290 17729 304 1 2 . 1 1 21 21 GLU H H 11 8.889 8.889 8.800 0.088 17729 305 1 2 . 1 1 22 22 GLU N N 12 116.576 116.576 118.516 -1.940 17729 306 1 2 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.081 0.041 17729 307 1 2 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.379 -0.149 17729 308 1 2 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.803 -0.414 17729 309 1 2 . 1 1 22 22 GLU H H 12 7.280 7.280 8.194 -0.914 17729 310 1 2 . 1 1 23 23 GLY N N 13 106.901 106.901 107.302 -0.401 17729 311 1 2 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.162 -0.027 17729 312 1 2 . 1 1 23 23 GLY H H 13 7.732 7.732 7.820 -0.088 17729 313 1 2 . 1 1 24 24 GLN N N 14 121.137 121.137 118.928 2.209 17729 314 1 2 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.319 -0.193 17729 315 1 2 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.271 0.838 17729 316 1 2 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.021 -0.926 17729 317 1 2 . 1 1 24 24 GLN H H 14 7.737 7.737 7.689 0.048 17729 318 1 2 . 1 1 25 25 THR N N 15 109.710 109.710 110.907 -1.197 17729 319 1 2 . 1 1 25 25 THR HA H 15 5.829 5.829 5.892 -0.063 17729 320 1 2 . 1 1 25 25 THR CA C 15 60.280 60.280 60.339 -0.059 17729 321 1 2 . 1 1 25 25 THR CB C 15 73.126 73.126 71.252 1.874 17729 322 1 2 . 1 1 25 25 THR H H 15 8.351 8.351 8.276 0.075 17729 323 1 2 . 1 1 26 26 TRP N N 16 122.132 122.132 127.239 -5.107 17729 324 1 2 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.150 0.125 17729 325 1 2 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.155 0.483 17729 326 1 2 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.014 0.252 17729 327 1 2 . 1 1 26 26 TRP H H 16 9.480 9.480 9.515 -0.035 17729 328 1 2 . 1 1 27 27 SER N N 17 124.023 124.023 124.415 -0.392 17729 329 1 2 . 1 1 27 27 SER HA H 17 4.231 4.231 4.383 -0.152 17729 330 1 2 . 1 1 27 27 SER CA C 17 59.522 59.522 61.022 -1.500 17729 331 1 2 . 1 1 27 27 SER CB C 17 64.161 64.161 63.675 0.486 17729 332 1 2 . 1 1 27 27 SER H H 17 8.802 8.802 9.058 -0.256 17729 333 1 2 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.007 0.221 17729 334 1 2 . 1 1 29 29 VAL N N 19 117.282 117.282 116.228 1.054 17729 335 1 2 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.467 -0.668 17729 336 1 2 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.917 0.807 17729 337 1 2 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.194 1.062 17729 338 1 2 . 1 1 29 29 VAL H H 19 6.540 6.540 7.252 -0.712 17729 339 1 2 . 1 1 30 30 GLY N N 20 111.415 111.415 112.532 -1.117 17729 340 1 2 . 1 1 30 30 GLY CA C 20 44.618 44.618 46.465 -1.847 17729 341 1 2 . 1 1 30 30 GLY H H 20 8.348 8.348 8.660 -0.312 17729 342 1 2 . 1 1 31 31 ARG N N 21 118.607 118.607 125.312 -6.705 17729 343 1 2 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.719 -1.121 17729 344 1 2 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.402 3.018 17729 345 1 2 . 1 1 31 31 ARG H H 21 6.840 6.840 8.401 -1.561 17729 346 1 2 . 1 1 32 32 GLN N N 22 119.299 119.299 120.944 -1.645 17729 347 1 2 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.141 -0.439 17729 348 1 2 . 1 1 32 32 GLN CA C 22 52.780 52.780 53.341 -0.561 17729 349 1 2 . 1 1 32 32 GLN CB C 22 27.170 27.170 27.323 -0.152 17729 350 1 2 . 1 1 32 32 GLN H H 22 6.214 6.214 8.240 -2.026 17729 351 1 2 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.134 0.253 17729 352 1 2 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.893 -1.379 17729 353 1 2 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.182 -0.000 17729 354 1 2 . 1 1 34 34 ARG N N 24 123.469 123.469 119.190 4.279 17729 355 1 2 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.923 -0.441 17729 356 1 2 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.039 0.825 17729 357 1 2 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.544 -0.066 17729 358 1 2 . 1 1 34 34 ARG H H 24 9.154 9.154 8.704 0.450 17729 359 1 2 . 1 1 35 35 TRP N N 25 113.687 113.687 117.425 -3.738 17729 360 1 2 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.525 -0.431 17729 361 1 2 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.177 2.396 17729 362 1 2 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.973 -0.948 17729 363 1 2 . 1 1 35 35 TRP H H 25 7.813 7.813 7.432 0.381 17729 364 1 2 . 1 1 36 36 LEU N N 26 125.176 125.176 122.695 2.481 17729 365 1 2 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.857 -0.573 17729 366 1 2 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.508 -1.122 17729 367 1 2 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.823 -0.515 17729 368 1 2 . 1 1 36 36 LEU H H 26 5.622 5.622 7.120 -1.498 17729 369 1 2 . 1 1 37 37 LYS N N 27 119.347 119.347 119.269 0.078 17729 370 1 2 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.890 -0.424 17729 371 1 2 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.523 0.154 17729 372 1 2 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.230 -0.653 17729 373 1 2 . 1 1 37 37 LYS H H 27 7.264 7.264 7.379 -0.115 17729 374 1 2 . 1 1 38 38 GLU N N 28 116.166 116.166 118.857 -2.691 17729 375 1 2 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.013 -0.275 17729 376 1 2 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.114 0.031 17729 377 1 2 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.159 0.021 17729 378 1 2 . 1 1 38 38 GLU H H 28 8.355 8.355 7.592 0.763 17729 379 1 2 . 1 1 39 39 ALA N N 29 122.540 122.540 120.857 1.683 17729 380 1 2 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.119 0.068 17729 381 1 2 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.703 0.661 17729 382 1 2 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.555 -0.050 17729 383 1 2 . 1 1 39 39 ALA H H 29 7.220 7.220 7.878 -0.658 17729 384 1 2 . 1 1 40 40 LEU N N 30 119.110 119.110 120.598 -1.488 17729 385 1 2 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.571 -0.354 17729 386 1 2 . 1 1 40 40 LEU CA C 30 57.252 57.252 58.225 -0.973 17729 387 1 2 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.740 -2.547 17729 388 1 2 . 1 1 40 40 LEU H H 30 8.143 8.143 7.784 0.359 17729 389 1 2 . 1 1 41 41 LEU N N 31 121.655 121.655 116.399 5.256 17729 390 1 2 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.176 -0.134 17729 391 1 2 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.029 0.218 17729 392 1 2 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.099 0.561 17729 393 1 2 . 1 1 41 41 LEU H H 31 7.754 7.754 8.448 -0.694 17729 394 1 2 . 1 1 42 42 ASN N N 32 116.379 116.379 117.109 -0.730 17729 395 1 2 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.590 0.156 17729 396 1 2 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.954 -0.902 17729 397 1 2 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.859 0.378 17729 398 1 2 . 1 1 42 42 ASN H H 32 7.475 7.475 7.888 -0.413 17729 399 1 2 . 1 1 43 43 GLY N N 33 106.130 106.130 107.642 -1.512 17729 400 1 2 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.850 0.961 17729 401 1 2 . 1 1 43 43 GLY H H 33 7.674 7.674 7.866 -0.192 17729 402 1 2 . 1 1 44 44 MET N N 34 118.621 118.621 117.473 1.148 17729 403 1 2 . 1 1 44 44 MET HA H 34 4.527 4.527 5.041 -0.514 17729 404 1 2 . 1 1 44 44 MET CA C 34 55.077 55.077 54.209 0.868 17729 405 1 2 . 1 1 44 44 MET CB C 34 32.646 32.646 35.670 -3.024 17729 406 1 2 . 1 1 44 44 MET H H 34 7.731 7.731 7.471 0.260 17729 407 1 2 . 1 1 45 45 LYS N N 35 117.415 117.415 120.737 -3.322 17729 408 1 2 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.561 0.112 17729 409 1 2 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.898 -1.781 17729 410 1 2 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.245 1.592 17729 411 1 2 . 1 1 45 45 LYS H H 35 8.594 8.594 8.749 -0.155 17729 412 1 2 . 1 1 46 46 LYS N N 36 122.938 122.938 121.890 1.048 17729 413 1 2 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.337 0.479 17729 414 1 2 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.828 2.491 17729 415 1 2 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.373 0.860 17729 416 1 2 . 1 1 46 46 LYS H H 36 9.050 9.050 8.876 0.174 17729 417 1 2 . 1 1 47 47 GLU N N 37 114.163 114.163 118.834 -4.671 17729 418 1 2 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.015 0.034 17729 419 1 2 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.870 0.868 17729 420 1 2 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.449 0.081 17729 421 1 2 . 1 1 47 47 GLU H H 37 9.129 9.129 8.682 0.447 17729 422 1 2 . 1 1 48 48 ASP N N 38 119.868 119.868 118.866 1.002 17729 423 1 2 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.351 -0.149 17729 424 1 2 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.133 -0.233 17729 425 1 2 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.519 -1.339 17729 426 1 2 . 1 1 48 48 ASP H H 38 7.829 7.829 7.878 -0.049 17729 427 1 2 . 1 1 49 49 PHE N N 39 116.115 116.115 113.672 2.443 17729 428 1 2 . 1 1 49 49 PHE HA H 39 4.745 4.745 5.161 -0.416 17729 429 1 2 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.047 2.417 17729 430 1 2 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.185 2.211 17729 431 1 2 . 1 1 49 49 PHE H H 39 7.909 7.909 7.135 0.774 17729 432 1 2 . 1 1 50 50 LEU N N 40 122.224 122.224 123.749 -1.525 17729 433 1 2 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.149 -0.253 17729 434 1 2 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.549 1.648 17729 435 1 2 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.447 1.143 17729 436 1 2 . 1 1 50 50 LEU H H 40 6.974 6.974 7.494 -0.520 17729 437 1 2 . 1 1 51 51 VAL N N 41 127.077 127.077 126.719 0.358 17729 438 1 2 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.366 -0.504 17729 439 1 2 . 1 1 51 51 VAL CA C 41 61.739 61.739 59.996 1.742 17729 440 1 2 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.635 -1.302 17729 441 1 2 . 1 1 51 51 VAL H H 41 8.648 8.648 8.628 0.020 17729 442 1 2 . 1 1 52 52 LYS N N 42 123.896 123.896 127.399 -3.503 17729 443 1 2 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.516 -0.129 17729 444 1 2 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.879 1.462 17729 445 1 2 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.470 -0.657 17729 446 1 2 . 1 1 52 52 LYS H H 42 8.077 8.077 7.982 0.095 17729 447 1 2 . 1 1 53 53 ASP N N 43 122.944 122.944 118.890 4.054 17729 448 1 2 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.396 0.138 17729 449 1 2 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.336 -2.009 17729 450 1 2 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.334 -0.196 17729 451 1 2 . 1 1 53 53 ASP H H 43 8.332 8.332 8.540 -0.208 17729 452 1 2 . 1 1 54 54 THR N N 44 113.734 113.734 113.632 0.102 17729 453 1 2 . 1 1 54 54 THR HA H 44 4.184 4.184 4.344 -0.160 17729 454 1 2 . 1 1 54 54 THR CA C 44 61.564 61.564 61.890 -0.326 17729 455 1 2 . 1 1 54 54 THR CB C 44 69.719 69.719 69.503 0.216 17729 456 1 2 . 1 1 54 54 THR H H 44 7.950 7.950 7.704 0.246 17729 457 1 2 . 1 1 55 55 GLU N N 45 122.650 122.650 123.805 -1.155 17729 458 1 2 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.926 0.237 17729 459 1 2 . 1 1 55 55 GLU CA C 45 56.427 56.427 56.960 -0.533 17729 460 1 2 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.603 2.574 17729 461 1 2 . 1 1 55 55 GLU H H 45 8.289 8.289 8.897 -0.608 17729 462 1 2 . 1 1 56 56 GLU N N 46 121.892 121.892 118.238 3.654 17729 463 1 2 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.298 -0.153 17729 464 1 2 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.683 0.672 17729 465 1 2 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.582 -0.140 17729 466 1 2 . 1 1 56 56 GLU H H 46 8.192 8.192 8.268 -0.076 17729 467 1 3 . 1 1 7 7 HIS N N -3 120.845 120.845 127.305 -6.460 17729 468 1 3 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.668 -0.136 17729 469 1 3 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.215 0.308 17729 470 1 3 . 1 1 7 7 HIS CB C -3 29.612 29.612 30.540 -0.928 17729 471 1 3 . 1 1 7 7 HIS H H -3 8.599 8.599 8.472 0.127 17729 472 1 3 . 1 1 8 8 SER N N -2 117.754 117.754 120.273 -2.519 17729 473 1 3 . 1 1 8 8 SER HA H -2 4.295 4.295 4.167 0.128 17729 474 1 3 . 1 1 8 8 SER CA C -2 58.301 58.301 60.400 -2.099 17729 475 1 3 . 1 1 8 8 SER CB C -2 63.759 63.759 63.539 0.219 17729 476 1 3 . 1 1 8 8 SER H H -2 8.407 8.407 8.089 0.318 17729 477 1 3 . 1 1 9 9 MET N N -1 122.201 122.201 121.024 1.177 17729 478 1 3 . 1 1 9 9 MET HA H -1 4.371 4.371 4.527 -0.156 17729 479 1 3 . 1 1 9 9 MET CA C -1 55.513 55.513 54.868 0.645 17729 480 1 3 . 1 1 9 9 MET CB C -1 32.610 32.610 35.652 -3.042 17729 481 1 3 . 1 1 9 9 MET H H -1 8.467 8.467 7.467 1.000 17729 482 1 3 . 1 1 10 10 GLY N N 0 109.518 109.518 107.212 2.306 17729 483 1 3 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.410 0.957 17729 484 1 3 . 1 1 10 10 GLY H H 0 8.303 8.303 8.333 -0.030 17729 485 1 3 . 1 1 11 11 ASN N N 1 118.803 118.803 115.770 3.033 17729 486 1 3 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.620 -0.014 17729 487 1 3 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.468 -0.212 17729 488 1 3 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.258 -0.364 17729 489 1 3 . 1 1 11 11 ASN H H 1 8.275 8.275 8.586 -0.311 17729 490 1 3 . 1 1 12 12 SER N N 2 115.840 115.840 114.172 1.668 17729 491 1 3 . 1 1 12 12 SER HA H 2 4.310 4.310 4.322 -0.012 17729 492 1 3 . 1 1 12 12 SER CA C 2 58.559 58.559 58.668 -0.109 17729 493 1 3 . 1 1 12 12 SER CB C 2 63.659 63.659 63.259 0.400 17729 494 1 3 . 1 1 12 12 SER H H 2 8.224 8.224 7.962 0.262 17729 495 1 3 . 1 1 13 13 SER N N 3 117.557 117.557 117.479 0.078 17729 496 1 3 . 1 1 13 13 SER HA H 3 4.304 4.304 4.319 -0.015 17729 497 1 3 . 1 1 13 13 SER CA C 3 58.541 58.541 58.846 -0.305 17729 498 1 3 . 1 1 13 13 SER CB C 3 63.661 63.661 63.805 -0.144 17729 499 1 3 . 1 1 13 13 SER H H 3 8.228 8.228 7.660 0.568 17729 500 1 3 . 1 1 14 14 LYS N N 4 122.301 122.301 123.159 -0.858 17729 501 1 3 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.171 0.010 17729 502 1 3 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.730 -0.247 17729 503 1 3 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.624 0.158 17729 504 1 3 . 1 1 14 14 LYS H H 4 8.192 8.192 8.270 -0.078 17729 505 1 3 . 1 1 15 15 GLY N N 5 109.122 109.122 106.550 2.572 17729 506 1 3 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.285 0.258 17729 507 1 3 . 1 1 15 15 GLY H H 5 8.275 8.275 8.284 -0.009 17729 508 1 3 . 1 1 16 16 VAL N N 6 117.135 117.135 121.240 -4.105 17729 509 1 3 . 1 1 16 16 VAL HA H 6 4.415 4.415 3.938 0.477 17729 510 1 3 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.657 1.116 17729 511 1 3 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.944 -0.114 17729 512 1 3 . 1 1 16 16 VAL H H 6 7.522 7.522 7.700 -0.178 17729 513 1 3 . 1 1 17 17 TYR N N 7 120.317 120.317 115.858 4.459 17729 514 1 3 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.515 -1.134 17729 515 1 3 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.499 0.993 17729 516 1 3 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.791 -1.660 17729 517 1 3 . 1 1 17 17 TYR H H 7 7.929 7.929 8.365 -0.436 17729 518 1 3 . 1 1 18 18 TYR N N 8 117.105 117.105 122.639 -5.534 17729 519 1 3 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.446 -0.120 17729 520 1 3 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.663 -1.772 17729 521 1 3 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.012 1.286 17729 522 1 3 . 1 1 18 18 TYR H H 8 8.646 8.646 9.601 -0.955 17729 523 1 3 . 1 1 19 19 ARG N N 9 122.698 122.698 125.591 -2.893 17729 524 1 3 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.294 0.255 17729 525 1 3 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.838 0.959 17729 526 1 3 . 1 1 19 19 ARG CB C 9 35.578 35.578 33.746 1.832 17729 527 1 3 . 1 1 19 19 ARG H H 9 9.373 9.373 8.534 0.839 17729 528 1 3 . 1 1 20 20 ASN N N 10 122.244 122.244 123.263 -1.019 17729 529 1 3 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.793 0.159 17729 530 1 3 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.412 -1.448 17729 531 1 3 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.567 -2.012 17729 532 1 3 . 1 1 20 20 ASN H H 10 7.651 7.651 7.775 -0.124 17729 533 1 3 . 1 1 21 21 GLU N N 11 118.795 118.795 117.597 1.198 17729 534 1 3 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.923 -0.001 17729 535 1 3 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.920 -0.134 17729 536 1 3 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.904 0.091 17729 537 1 3 . 1 1 21 21 GLU H H 11 8.889 8.889 8.776 0.113 17729 538 1 3 . 1 1 22 22 GLU N N 12 116.576 116.576 118.742 -2.166 17729 539 1 3 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.117 0.005 17729 540 1 3 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.452 -0.222 17729 541 1 3 . 1 1 22 22 GLU CB C 12 29.389 29.389 30.088 -0.699 17729 542 1 3 . 1 1 22 22 GLU H H 12 7.280 7.280 8.368 -1.088 17729 543 1 3 . 1 1 23 23 GLY N N 13 106.901 106.901 107.510 -0.609 17729 544 1 3 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.080 0.056 17729 545 1 3 . 1 1 23 23 GLY H H 13 7.732 7.732 7.636 0.096 17729 546 1 3 . 1 1 24 24 GLN N N 14 121.137 121.137 119.527 1.610 17729 547 1 3 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.423 -0.297 17729 548 1 3 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.993 0.116 17729 549 1 3 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.238 -1.143 17729 550 1 3 . 1 1 24 24 GLN H H 14 7.737 7.737 7.959 -0.222 17729 551 1 3 . 1 1 25 25 THR N N 15 109.710 109.710 109.606 0.104 17729 552 1 3 . 1 1 25 25 THR HA H 15 5.829 5.829 6.034 -0.205 17729 553 1 3 . 1 1 25 25 THR CA C 15 60.280 60.280 60.479 -0.199 17729 554 1 3 . 1 1 25 25 THR CB C 15 73.126 73.126 71.723 1.403 17729 555 1 3 . 1 1 25 25 THR H H 15 8.351 8.351 8.447 -0.096 17729 556 1 3 . 1 1 26 26 TRP N N 16 122.132 122.132 123.386 -1.254 17729 557 1 3 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.189 0.086 17729 558 1 3 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.592 0.046 17729 559 1 3 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.376 -0.110 17729 560 1 3 . 1 1 26 26 TRP H H 16 9.480 9.480 8.933 0.547 17729 561 1 3 . 1 1 27 27 SER N N 17 124.023 124.023 123.182 0.841 17729 562 1 3 . 1 1 27 27 SER HA H 17 4.231 4.231 4.917 -0.686 17729 563 1 3 . 1 1 27 27 SER CA C 17 59.522 59.522 59.477 0.045 17729 564 1 3 . 1 1 27 27 SER CB C 17 64.161 64.161 63.813 0.348 17729 565 1 3 . 1 1 27 27 SER H H 17 8.802 8.802 9.038 -0.236 17729 566 1 3 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.378 -0.150 17729 567 1 3 . 1 1 29 29 VAL N N 19 117.282 117.282 115.055 2.227 17729 568 1 3 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.637 -0.838 17729 569 1 3 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.121 1.603 17729 570 1 3 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.461 0.795 17729 571 1 3 . 1 1 29 29 VAL H H 19 6.540 6.540 7.519 -0.979 17729 572 1 3 . 1 1 30 30 GLY N N 20 111.415 111.415 109.790 1.625 17729 573 1 3 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.399 -0.781 17729 574 1 3 . 1 1 30 30 GLY H H 20 8.348 8.348 8.702 -0.354 17729 575 1 3 . 1 1 31 31 ARG N N 21 118.607 118.607 120.583 -1.976 17729 576 1 3 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.928 -0.330 17729 577 1 3 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.236 0.184 17729 578 1 3 . 1 1 31 31 ARG H H 21 6.840 6.840 8.531 -1.691 17729 579 1 3 . 1 1 32 32 GLN N N 22 119.299 119.299 117.578 1.721 17729 580 1 3 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.555 -0.853 17729 581 1 3 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.445 0.335 17729 582 1 3 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.022 -2.852 17729 583 1 3 . 1 1 32 32 GLN H H 22 6.214 6.214 8.058 -1.844 17729 584 1 3 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.248 0.139 17729 585 1 3 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.934 -1.420 17729 586 1 3 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.186 -0.004 17729 587 1 3 . 1 1 34 34 ARG N N 24 123.469 123.469 119.907 3.562 17729 588 1 3 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.906 -0.424 17729 589 1 3 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.690 1.174 17729 590 1 3 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.643 -0.165 17729 591 1 3 . 1 1 34 34 ARG H H 24 9.154 9.154 8.604 0.550 17729 592 1 3 . 1 1 35 35 TRP N N 25 113.687 113.687 116.564 -2.877 17729 593 1 3 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.738 -0.644 17729 594 1 3 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.870 1.703 17729 595 1 3 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.778 -1.753 17729 596 1 3 . 1 1 35 35 TRP H H 25 7.813 7.813 7.628 0.185 17729 597 1 3 . 1 1 36 36 LEU N N 26 125.176 125.176 122.853 2.323 17729 598 1 3 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.605 -0.321 17729 599 1 3 . 1 1 36 36 LEU CA C 26 56.386 56.386 58.316 -1.930 17729 600 1 3 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.822 -0.514 17729 601 1 3 . 1 1 36 36 LEU H H 26 5.622 5.622 7.267 -1.645 17729 602 1 3 . 1 1 37 37 LYS N N 27 119.347 119.347 117.014 2.333 17729 603 1 3 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.939 -0.473 17729 604 1 3 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.031 0.646 17729 605 1 3 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.722 -0.145 17729 606 1 3 . 1 1 37 37 LYS H H 27 7.264 7.264 8.097 -0.833 17729 607 1 3 . 1 1 38 38 GLU N N 28 116.166 116.166 120.171 -4.005 17729 608 1 3 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.071 -0.333 17729 609 1 3 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.963 0.182 17729 610 1 3 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.981 0.199 17729 611 1 3 . 1 1 38 38 GLU H H 28 8.355 8.355 7.991 0.364 17729 612 1 3 . 1 1 39 39 ALA N N 29 122.540 122.540 120.722 1.818 17729 613 1 3 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.183 0.004 17729 614 1 3 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.578 0.786 17729 615 1 3 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.662 -0.157 17729 616 1 3 . 1 1 39 39 ALA H H 29 7.220 7.220 7.715 -0.495 17729 617 1 3 . 1 1 40 40 LEU N N 30 119.110 119.110 120.573 -1.463 17729 618 1 3 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.394 -0.177 17729 619 1 3 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.619 -0.367 17729 620 1 3 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.569 -2.376 17729 621 1 3 . 1 1 40 40 LEU H H 30 8.143 8.143 7.693 0.450 17729 622 1 3 . 1 1 41 41 LEU N N 31 121.655 121.655 117.509 4.146 17729 623 1 3 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.197 -0.155 17729 624 1 3 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.445 -0.198 17729 625 1 3 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.125 0.535 17729 626 1 3 . 1 1 41 41 LEU H H 31 7.754 7.754 8.446 -0.692 17729 627 1 3 . 1 1 42 42 ASN N N 32 116.379 116.379 118.253 -1.874 17729 628 1 3 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.667 0.079 17729 629 1 3 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.338 -0.286 17729 630 1 3 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.115 1.122 17729 631 1 3 . 1 1 42 42 ASN H H 32 7.475 7.475 7.813 -0.338 17729 632 1 3 . 1 1 43 43 GLY N N 33 106.130 106.130 106.902 -0.772 17729 633 1 3 . 1 1 43 43 GLY CA C 33 45.811 45.811 45.279 0.532 17729 634 1 3 . 1 1 43 43 GLY H H 33 7.674 7.674 7.767 -0.093 17729 635 1 3 . 1 1 44 44 MET N N 34 118.621 118.621 116.038 2.583 17729 636 1 3 . 1 1 44 44 MET HA H 34 4.527 4.527 4.968 -0.441 17729 637 1 3 . 1 1 44 44 MET CA C 34 55.077 55.077 54.301 0.776 17729 638 1 3 . 1 1 44 44 MET CB C 34 32.646 32.646 35.565 -2.919 17729 639 1 3 . 1 1 44 44 MET H H 34 7.731 7.731 7.453 0.278 17729 640 1 3 . 1 1 45 45 LYS N N 35 117.415 117.415 120.444 -3.029 17729 641 1 3 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.614 0.059 17729 642 1 3 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.690 -1.573 17729 643 1 3 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.338 1.499 17729 644 1 3 . 1 1 45 45 LYS H H 35 8.594 8.594 8.427 0.167 17729 645 1 3 . 1 1 46 46 LYS N N 36 122.938 122.938 121.089 1.849 17729 646 1 3 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.279 0.537 17729 647 1 3 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.605 2.714 17729 648 1 3 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.544 0.689 17729 649 1 3 . 1 1 46 46 LYS H H 36 9.050 9.050 8.775 0.275 17729 650 1 3 . 1 1 47 47 GLU N N 37 114.163 114.163 119.180 -5.017 17729 651 1 3 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.047 0.002 17729 652 1 3 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.472 0.266 17729 653 1 3 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.663 -0.133 17729 654 1 3 . 1 1 47 47 GLU H H 37 9.129 9.129 8.611 0.518 17729 655 1 3 . 1 1 48 48 ASP N N 38 119.868 119.868 119.259 0.609 17729 656 1 3 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.349 -0.147 17729 657 1 3 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.178 -0.278 17729 658 1 3 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.327 -1.147 17729 659 1 3 . 1 1 48 48 ASP H H 38 7.829 7.829 7.725 0.104 17729 660 1 3 . 1 1 49 49 PHE N N 39 116.115 116.115 112.988 3.127 17729 661 1 3 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.956 -0.211 17729 662 1 3 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.156 2.308 17729 663 1 3 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.136 2.260 17729 664 1 3 . 1 1 49 49 PHE H H 39 7.909 7.909 6.832 1.077 17729 665 1 3 . 1 1 50 50 LEU N N 40 122.224 122.224 124.031 -1.807 17729 666 1 3 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.247 -0.351 17729 667 1 3 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.208 1.989 17729 668 1 3 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.096 1.494 17729 669 1 3 . 1 1 50 50 LEU H H 40 6.974 6.974 7.470 -0.496 17729 670 1 3 . 1 1 51 51 VAL N N 41 127.077 127.077 126.279 0.798 17729 671 1 3 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.242 -0.380 17729 672 1 3 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.194 1.545 17729 673 1 3 . 1 1 51 51 VAL CB C 41 33.333 33.333 35.046 -1.713 17729 674 1 3 . 1 1 51 51 VAL H H 41 8.648 8.648 8.422 0.226 17729 675 1 3 . 1 1 52 52 LYS N N 42 123.896 123.896 124.076 -0.180 17729 676 1 3 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.296 0.091 17729 677 1 3 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.116 1.225 17729 678 1 3 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.239 -0.426 17729 679 1 3 . 1 1 52 52 LYS H H 42 8.077 8.077 8.199 -0.122 17729 680 1 3 . 1 1 53 53 ASP N N 43 122.944 122.944 118.891 4.053 17729 681 1 3 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.153 0.381 17729 682 1 3 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.643 -2.316 17729 683 1 3 . 1 1 53 53 ASP CB C 43 41.138 41.138 40.953 0.185 17729 684 1 3 . 1 1 53 53 ASP H H 43 8.332 8.332 8.168 0.164 17729 685 1 3 . 1 1 54 54 THR N N 44 113.734 113.734 113.396 0.338 17729 686 1 3 . 1 1 54 54 THR HA H 44 4.184 4.184 4.449 -0.265 17729 687 1 3 . 1 1 54 54 THR CA C 44 61.564 61.564 61.371 0.193 17729 688 1 3 . 1 1 54 54 THR CB C 44 69.719 69.719 70.618 -0.899 17729 689 1 3 . 1 1 54 54 THR H H 44 7.950 7.950 7.415 0.535 17729 690 1 3 . 1 1 55 55 GLU N N 45 122.650 122.650 116.849 5.801 17729 691 1 3 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.922 0.241 17729 692 1 3 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.302 -0.875 17729 693 1 3 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.016 2.161 17729 694 1 3 . 1 1 55 55 GLU H H 45 8.289 8.289 8.793 -0.504 17729 695 1 3 . 1 1 56 56 GLU N N 46 121.892 121.892 118.400 3.492 17729 696 1 3 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.489 -0.344 17729 697 1 3 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.538 0.818 17729 698 1 3 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.423 0.019 17729 699 1 3 . 1 1 56 56 GLU H H 46 8.192 8.192 8.261 -0.069 17729 700 1 4 . 1 1 7 7 HIS N N -3 120.845 120.845 110.360 10.485 17729 701 1 4 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.354 0.178 17729 702 1 4 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.840 -1.317 17729 703 1 4 . 1 1 7 7 HIS CB C -3 29.612 29.612 26.789 2.823 17729 704 1 4 . 1 1 7 7 HIS H H -3 8.599 8.599 8.508 0.091 17729 705 1 4 . 1 1 8 8 SER N N -2 117.754 117.754 116.233 1.521 17729 706 1 4 . 1 1 8 8 SER HA H -2 4.295 4.295 4.340 -0.045 17729 707 1 4 . 1 1 8 8 SER CA C -2 58.301 58.301 59.088 -0.787 17729 708 1 4 . 1 1 8 8 SER CB C -2 63.759 63.759 64.535 -0.776 17729 709 1 4 . 1 1 8 8 SER H H -2 8.407 8.407 7.589 0.818 17729 710 1 4 . 1 1 9 9 MET N N -1 122.201 122.201 120.091 2.110 17729 711 1 4 . 1 1 9 9 MET HA H -1 4.371 4.371 4.132 0.239 17729 712 1 4 . 1 1 9 9 MET CA C -1 55.513 55.513 56.363 -0.850 17729 713 1 4 . 1 1 9 9 MET CB C -1 32.610 32.610 32.141 0.469 17729 714 1 4 . 1 1 9 9 MET H H -1 8.467 8.467 8.069 0.398 17729 715 1 4 . 1 1 10 10 GLY N N 0 109.518 109.518 109.420 0.098 17729 716 1 4 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.928 0.438 17729 717 1 4 . 1 1 10 10 GLY H H 0 8.303 8.303 8.320 -0.017 17729 718 1 4 . 1 1 11 11 ASN N N 1 118.803 118.803 121.880 -3.077 17729 719 1 4 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.876 -0.270 17729 720 1 4 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.672 -0.416 17729 721 1 4 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.038 -1.145 17729 722 1 4 . 1 1 11 11 ASN H H 1 8.275 8.275 8.493 -0.218 17729 723 1 4 . 1 1 12 12 SER N N 2 115.840 115.840 118.459 -2.619 17729 724 1 4 . 1 1 12 12 SER HA H 2 4.310 4.310 4.551 -0.241 17729 725 1 4 . 1 1 12 12 SER CA C 2 58.559 58.559 58.257 0.302 17729 726 1 4 . 1 1 12 12 SER CB C 2 63.659 63.659 64.628 -0.969 17729 727 1 4 . 1 1 12 12 SER H H 2 8.224 8.224 8.544 -0.320 17729 728 1 4 . 1 1 13 13 SER N N 3 117.557 117.557 116.575 0.982 17729 729 1 4 . 1 1 13 13 SER HA H 3 4.304 4.304 4.482 -0.178 17729 730 1 4 . 1 1 13 13 SER CA C 3 58.541 58.541 58.697 -0.156 17729 731 1 4 . 1 1 13 13 SER CB C 3 63.661 63.661 63.426 0.235 17729 732 1 4 . 1 1 13 13 SER H H 3 8.228 8.228 8.258 -0.030 17729 733 1 4 . 1 1 14 14 LYS N N 4 122.301 122.301 120.677 1.624 17729 734 1 4 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.491 -0.310 17729 735 1 4 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.331 1.152 17729 736 1 4 . 1 1 14 14 LYS CB C 4 32.782 32.782 34.953 -2.171 17729 737 1 4 . 1 1 14 14 LYS H H 4 8.192 8.192 7.445 0.747 17729 738 1 4 . 1 1 15 15 GLY N N 5 109.122 109.122 110.402 -1.280 17729 739 1 4 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.611 -0.068 17729 740 1 4 . 1 1 15 15 GLY H H 5 8.275 8.275 8.578 -0.303 17729 741 1 4 . 1 1 16 16 VAL N N 6 117.135 117.135 126.267 -9.132 17729 742 1 4 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.195 0.220 17729 743 1 4 . 1 1 16 16 VAL CA C 6 60.773 60.773 61.102 -0.329 17729 744 1 4 . 1 1 16 16 VAL CB C 6 33.830 33.830 32.925 0.905 17729 745 1 4 . 1 1 16 16 VAL H H 6 7.522 7.522 7.835 -0.313 17729 746 1 4 . 1 1 17 17 TYR N N 7 120.317 120.317 123.243 -2.926 17729 747 1 4 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.350 -0.969 17729 748 1 4 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.275 1.217 17729 749 1 4 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.358 -1.227 17729 750 1 4 . 1 1 17 17 TYR H H 7 7.929 7.929 7.383 0.546 17729 751 1 4 . 1 1 18 18 TYR N N 8 117.105 117.105 117.577 -0.472 17729 752 1 4 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.109 0.217 17729 753 1 4 . 1 1 18 18 TYR CA C 8 56.891 56.891 57.415 -0.524 17729 754 1 4 . 1 1 18 18 TYR CB C 8 41.298 41.298 42.679 -1.381 17729 755 1 4 . 1 1 18 18 TYR H H 8 8.646 8.646 9.391 -0.745 17729 756 1 4 . 1 1 19 19 ARG N N 9 122.698 122.698 122.462 0.236 17729 757 1 4 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.487 0.062 17729 758 1 4 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.609 0.188 17729 759 1 4 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.949 0.629 17729 760 1 4 . 1 1 19 19 ARG H H 9 9.373 9.373 8.759 0.614 17729 761 1 4 . 1 1 20 20 ASN N N 10 122.244 122.244 123.071 -0.827 17729 762 1 4 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.772 0.180 17729 763 1 4 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.581 -1.617 17729 764 1 4 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.474 -1.919 17729 765 1 4 . 1 1 20 20 ASN H H 10 7.651 7.651 7.793 -0.142 17729 766 1 4 . 1 1 21 21 GLU N N 11 118.795 118.795 118.292 0.503 17729 767 1 4 . 1 1 21 21 GLU HA H 11 3.922 3.922 4.003 -0.081 17729 768 1 4 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.178 -0.392 17729 769 1 4 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.821 0.174 17729 770 1 4 . 1 1 21 21 GLU H H 11 8.889 8.889 8.824 0.065 17729 771 1 4 . 1 1 22 22 GLU N N 12 116.576 116.576 118.551 -1.975 17729 772 1 4 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.088 0.034 17729 773 1 4 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.267 -0.037 17729 774 1 4 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.741 -0.352 17729 775 1 4 . 1 1 22 22 GLU H H 12 7.280 7.280 8.314 -1.034 17729 776 1 4 . 1 1 23 23 GLY N N 13 106.901 106.901 106.947 -0.046 17729 777 1 4 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.015 0.120 17729 778 1 4 . 1 1 23 23 GLY H H 13 7.732 7.732 7.861 -0.129 17729 779 1 4 . 1 1 24 24 GLN N N 14 121.137 121.137 119.343 1.794 17729 780 1 4 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.241 -0.115 17729 781 1 4 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.908 0.201 17729 782 1 4 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.519 -0.424 17729 783 1 4 . 1 1 24 24 GLN H H 14 7.737 7.737 7.893 -0.156 17729 784 1 4 . 1 1 25 25 THR N N 15 109.710 109.710 111.515 -1.805 17729 785 1 4 . 1 1 25 25 THR HA H 15 5.829 5.829 5.901 -0.072 17729 786 1 4 . 1 1 25 25 THR CA C 15 60.280 60.280 60.208 0.072 17729 787 1 4 . 1 1 25 25 THR CB C 15 73.126 73.126 71.205 1.921 17729 788 1 4 . 1 1 25 25 THR H H 15 8.351 8.351 8.377 -0.026 17729 789 1 4 . 1 1 26 26 TRP N N 16 122.132 122.132 126.157 -4.025 17729 790 1 4 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.266 0.009 17729 791 1 4 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.108 0.530 17729 792 1 4 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.383 -0.117 17729 793 1 4 . 1 1 26 26 TRP H H 16 9.480 9.480 9.426 0.054 17729 794 1 4 . 1 1 27 27 SER N N 17 124.023 124.023 124.248 -0.225 17729 795 1 4 . 1 1 27 27 SER HA H 17 4.231 4.231 4.417 -0.186 17729 796 1 4 . 1 1 27 27 SER CA C 17 59.522 59.522 59.947 -0.425 17729 797 1 4 . 1 1 27 27 SER CB C 17 64.161 64.161 63.479 0.682 17729 798 1 4 . 1 1 27 27 SER H H 17 8.802 8.802 8.928 -0.126 17729 799 1 4 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.182 0.046 17729 800 1 4 . 1 1 29 29 VAL N N 19 117.282 117.282 119.461 -2.179 17729 801 1 4 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.276 -0.477 17729 802 1 4 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.204 -0.480 17729 803 1 4 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.715 0.541 17729 804 1 4 . 1 1 29 29 VAL H H 19 6.540 6.540 7.332 -0.792 17729 805 1 4 . 1 1 30 30 GLY N N 20 111.415 111.415 114.910 -3.495 17729 806 1 4 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.927 -1.309 17729 807 1 4 . 1 1 30 30 GLY H H 20 8.348 8.348 8.498 -0.150 17729 808 1 4 . 1 1 31 31 ARG N N 21 118.607 118.607 123.182 -4.575 17729 809 1 4 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.527 -0.929 17729 810 1 4 . 1 1 31 31 ARG CA C 21 57.420 57.420 55.223 2.197 17729 811 1 4 . 1 1 31 31 ARG H H 21 6.840 6.840 8.478 -1.638 17729 812 1 4 . 1 1 32 32 GLN N N 22 119.299 119.299 118.475 0.824 17729 813 1 4 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.363 -0.661 17729 814 1 4 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.302 0.478 17729 815 1 4 . 1 1 32 32 GLN CB C 22 27.170 27.170 28.935 -1.765 17729 816 1 4 . 1 1 32 32 GLN H H 22 6.214 6.214 8.182 -1.968 17729 817 1 4 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.109 0.278 17729 818 1 4 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.612 -1.098 17729 819 1 4 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.831 0.351 17729 820 1 4 . 1 1 34 34 ARG N N 24 123.469 123.469 119.472 3.997 17729 821 1 4 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.881 -0.399 17729 822 1 4 . 1 1 34 34 ARG CA C 24 59.864 59.864 60.226 -0.362 17729 823 1 4 . 1 1 34 34 ARG CB C 24 29.478 29.478 30.114 -0.636 17729 824 1 4 . 1 1 34 34 ARG H H 24 9.154 9.154 8.657 0.497 17729 825 1 4 . 1 1 35 35 TRP N N 25 113.687 113.687 116.484 -2.797 17729 826 1 4 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.439 -0.345 17729 827 1 4 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.466 1.107 17729 828 1 4 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.794 -0.769 17729 829 1 4 . 1 1 35 35 TRP H H 25 7.813 7.813 7.955 -0.142 17729 830 1 4 . 1 1 36 36 LEU N N 26 125.176 125.176 123.425 1.751 17729 831 1 4 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.897 -0.613 17729 832 1 4 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.431 -1.045 17729 833 1 4 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.747 -0.439 17729 834 1 4 . 1 1 36 36 LEU H H 26 5.622 5.622 6.779 -1.157 17729 835 1 4 . 1 1 37 37 LYS N N 27 119.347 119.347 119.583 -0.236 17729 836 1 4 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.896 -0.430 17729 837 1 4 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.723 -0.046 17729 838 1 4 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.199 -0.622 17729 839 1 4 . 1 1 37 37 LYS H H 27 7.264 7.264 7.261 0.003 17729 840 1 4 . 1 1 38 38 GLU N N 28 116.166 116.166 118.317 -2.151 17729 841 1 4 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.086 -0.348 17729 842 1 4 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.755 0.390 17729 843 1 4 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.089 0.091 17729 844 1 4 . 1 1 38 38 GLU H H 28 8.355 8.355 8.001 0.354 17729 845 1 4 . 1 1 39 39 ALA N N 29 122.540 122.540 120.308 2.232 17729 846 1 4 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.157 0.030 17729 847 1 4 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.607 0.757 17729 848 1 4 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.870 -0.365 17729 849 1 4 . 1 1 39 39 ALA H H 29 7.220 7.220 7.839 -0.619 17729 850 1 4 . 1 1 40 40 LEU N N 30 119.110 119.110 120.995 -1.885 17729 851 1 4 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.700 -0.483 17729 852 1 4 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.787 -0.535 17729 853 1 4 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.545 -2.352 17729 854 1 4 . 1 1 40 40 LEU H H 30 8.143 8.143 8.035 0.108 17729 855 1 4 . 1 1 41 41 LEU N N 31 121.655 121.655 114.558 7.097 17729 856 1 4 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.239 -0.197 17729 857 1 4 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.753 0.494 17729 858 1 4 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.000 0.660 17729 859 1 4 . 1 1 41 41 LEU H H 31 7.754 7.754 7.932 -0.178 17729 860 1 4 . 1 1 42 42 ASN N N 32 116.379 116.379 117.396 -1.017 17729 861 1 4 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.649 0.097 17729 862 1 4 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.930 -0.878 17729 863 1 4 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.950 0.287 17729 864 1 4 . 1 1 42 42 ASN H H 32 7.475 7.475 7.537 -0.062 17729 865 1 4 . 1 1 43 43 GLY N N 33 106.130 106.130 107.502 -1.372 17729 866 1 4 . 1 1 43 43 GLY CA C 33 45.811 45.811 45.048 0.763 17729 867 1 4 . 1 1 43 43 GLY H H 33 7.674 7.674 7.786 -0.112 17729 868 1 4 . 1 1 44 44 MET N N 34 118.621 118.621 115.059 3.562 17729 869 1 4 . 1 1 44 44 MET HA H 34 4.527 4.527 5.032 -0.505 17729 870 1 4 . 1 1 44 44 MET CA C 34 55.077 55.077 54.149 0.928 17729 871 1 4 . 1 1 44 44 MET CB C 34 32.646 32.646 35.916 -3.269 17729 872 1 4 . 1 1 44 44 MET H H 34 7.731 7.731 7.514 0.217 17729 873 1 4 . 1 1 45 45 LYS N N 35 117.415 117.415 121.184 -3.769 17729 874 1 4 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.476 0.197 17729 875 1 4 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.498 -2.381 17729 876 1 4 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.040 1.797 17729 877 1 4 . 1 1 45 45 LYS H H 35 8.594 8.594 9.035 -0.441 17729 878 1 4 . 1 1 46 46 LYS N N 36 122.938 122.938 121.207 1.731 17729 879 1 4 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.188 0.628 17729 880 1 4 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.635 2.684 17729 881 1 4 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.725 0.508 17729 882 1 4 . 1 1 46 46 LYS H H 36 9.050 9.050 8.831 0.219 17729 883 1 4 . 1 1 47 47 GLU N N 37 114.163 114.163 118.703 -4.540 17729 884 1 4 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.097 -0.048 17729 885 1 4 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.875 0.863 17729 886 1 4 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.513 0.017 17729 887 1 4 . 1 1 47 47 GLU H H 37 9.129 9.129 8.687 0.442 17729 888 1 4 . 1 1 48 48 ASP N N 38 119.868 119.868 119.249 0.619 17729 889 1 4 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.114 0.088 17729 890 1 4 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.346 -0.446 17729 891 1 4 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.495 -1.315 17729 892 1 4 . 1 1 48 48 ASP H H 38 7.829 7.829 7.814 0.015 17729 893 1 4 . 1 1 49 49 PHE N N 39 116.115 116.115 113.164 2.951 17729 894 1 4 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.990 -0.245 17729 895 1 4 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.183 2.281 17729 896 1 4 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.800 2.596 17729 897 1 4 . 1 1 49 49 PHE H H 39 7.909 7.909 7.034 0.875 17729 898 1 4 . 1 1 50 50 LEU N N 40 122.224 122.224 123.213 -0.989 17729 899 1 4 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.235 -0.339 17729 900 1 4 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.164 2.033 17729 901 1 4 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.393 1.197 17729 902 1 4 . 1 1 50 50 LEU H H 40 6.974 6.974 7.468 -0.494 17729 903 1 4 . 1 1 51 51 VAL N N 41 127.077 127.077 127.643 -0.566 17729 904 1 4 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.236 -0.374 17729 905 1 4 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.366 1.373 17729 906 1 4 . 1 1 51 51 VAL CB C 41 33.333 33.333 33.197 0.136 17729 907 1 4 . 1 1 51 51 VAL H H 41 8.648 8.648 8.091 0.557 17729 908 1 4 . 1 1 52 52 LYS N N 42 123.896 123.896 127.705 -3.809 17729 909 1 4 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.074 0.313 17729 910 1 4 . 1 1 52 52 LYS CA C 42 55.341 55.341 55.398 -0.056 17729 911 1 4 . 1 1 52 52 LYS CB C 42 33.813 33.813 32.980 0.833 17729 912 1 4 . 1 1 52 52 LYS H H 42 8.077 8.077 8.229 -0.152 17729 913 1 4 . 1 1 53 53 ASP N N 43 122.944 122.944 118.655 4.289 17729 914 1 4 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.542 -0.008 17729 915 1 4 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.302 -1.975 17729 916 1 4 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.414 -0.276 17729 917 1 4 . 1 1 53 53 ASP H H 43 8.332 8.332 8.344 -0.012 17729 918 1 4 . 1 1 54 54 THR N N 44 113.734 113.734 112.491 1.243 17729 919 1 4 . 1 1 54 54 THR HA H 44 4.184 4.184 4.513 -0.329 17729 920 1 4 . 1 1 54 54 THR CA C 44 61.564 61.564 61.327 0.237 17729 921 1 4 . 1 1 54 54 THR CB C 44 69.719 69.719 70.457 -0.738 17729 922 1 4 . 1 1 54 54 THR H H 44 7.950 7.950 7.637 0.313 17729 923 1 4 . 1 1 55 55 GLU N N 45 122.650 122.650 120.559 2.091 17729 924 1 4 . 1 1 55 55 GLU HA H 45 4.163 4.163 4.011 0.152 17729 925 1 4 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.374 -0.947 17729 926 1 4 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.593 1.584 17729 927 1 4 . 1 1 55 55 GLU H H 45 8.289 8.289 8.675 -0.386 17729 928 1 4 . 1 1 56 56 GLU N N 46 121.892 121.892 118.284 3.608 17729 929 1 4 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.271 -0.126 17729 930 1 4 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.118 0.237 17729 931 1 4 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.416 0.026 17729 932 1 4 . 1 1 56 56 GLU H H 46 8.192 8.192 8.078 0.114 17729 933 1 5 . 1 1 7 7 HIS N N -3 120.845 120.845 126.919 -6.074 17729 934 1 5 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.577 -0.045 17729 935 1 5 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.254 0.269 17729 936 1 5 . 1 1 7 7 HIS CB C -3 29.612 29.612 32.821 -3.209 17729 937 1 5 . 1 1 7 7 HIS H H -3 8.599 8.599 8.157 0.442 17729 938 1 5 . 1 1 8 8 SER N N -2 117.754 117.754 121.341 -3.587 17729 939 1 5 . 1 1 8 8 SER HA H -2 4.295 4.295 4.120 0.175 17729 940 1 5 . 1 1 8 8 SER CA C -2 58.301 58.301 60.312 -2.011 17729 941 1 5 . 1 1 8 8 SER CB C -2 63.759 63.759 63.504 0.255 17729 942 1 5 . 1 1 8 8 SER H H -2 8.407 8.407 8.324 0.083 17729 943 1 5 . 1 1 9 9 MET N N -1 122.201 122.201 116.370 5.831 17729 944 1 5 . 1 1 9 9 MET HA H -1 4.371 4.371 4.658 -0.287 17729 945 1 5 . 1 1 9 9 MET CA C -1 55.513 55.513 54.807 0.706 17729 946 1 5 . 1 1 9 9 MET CB C -1 32.610 32.610 34.467 -1.857 17729 947 1 5 . 1 1 9 9 MET H H -1 8.467 8.467 7.493 0.974 17729 948 1 5 . 1 1 10 10 GLY N N 0 109.518 109.518 108.211 1.307 17729 949 1 5 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.905 0.462 17729 950 1 5 . 1 1 10 10 GLY H H 0 8.303 8.303 8.306 -0.003 17729 951 1 5 . 1 1 11 11 ASN N N 1 118.803 118.803 121.848 -3.045 17729 952 1 5 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.806 -0.200 17729 953 1 5 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.701 0.555 17729 954 1 5 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.768 -0.874 17729 955 1 5 . 1 1 11 11 ASN H H 1 8.275 8.275 8.417 -0.142 17729 956 1 5 . 1 1 12 12 SER N N 2 115.840 115.840 117.170 -1.330 17729 957 1 5 . 1 1 12 12 SER HA H 2 4.310 4.310 4.511 -0.201 17729 958 1 5 . 1 1 12 12 SER CA C 2 58.559 58.559 58.548 0.011 17729 959 1 5 . 1 1 12 12 SER CB C 2 63.659 63.659 63.764 -0.105 17729 960 1 5 . 1 1 12 12 SER H H 2 8.224 8.224 8.567 -0.343 17729 961 1 5 . 1 1 13 13 SER N N 3 117.557 117.557 118.465 -0.908 17729 962 1 5 . 1 1 13 13 SER HA H 3 4.304 4.304 4.285 0.019 17729 963 1 5 . 1 1 13 13 SER CA C 3 58.541 58.541 58.898 -0.357 17729 964 1 5 . 1 1 13 13 SER CB C 3 63.661 63.661 64.197 -0.536 17729 965 1 5 . 1 1 13 13 SER H H 3 8.228 8.228 7.931 0.297 17729 966 1 5 . 1 1 14 14 LYS N N 4 122.301 122.301 122.181 0.120 17729 967 1 5 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.066 0.115 17729 968 1 5 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.483 0.000 17729 969 1 5 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.193 0.589 17729 970 1 5 . 1 1 14 14 LYS H H 4 8.192 8.192 8.134 0.058 17729 971 1 5 . 1 1 15 15 GLY N N 5 109.122 109.122 106.762 2.360 17729 972 1 5 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.038 0.506 17729 973 1 5 . 1 1 15 15 GLY H H 5 8.275 8.275 8.174 0.101 17729 974 1 5 . 1 1 16 16 VAL N N 6 117.135 117.135 119.797 -2.662 17729 975 1 5 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.265 0.150 17729 976 1 5 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.535 1.238 17729 977 1 5 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.085 -0.255 17729 978 1 5 . 1 1 16 16 VAL H H 6 7.522 7.522 7.300 0.222 17729 979 1 5 . 1 1 17 17 TYR N N 7 120.317 120.317 117.273 3.044 17729 980 1 5 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.324 -0.943 17729 981 1 5 . 1 1 17 17 TYR CA C 7 56.492 56.492 56.249 0.243 17729 982 1 5 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.990 -1.859 17729 983 1 5 . 1 1 17 17 TYR H H 7 7.929 7.929 8.439 -0.510 17729 984 1 5 . 1 1 18 18 TYR N N 8 117.105 117.105 123.959 -6.854 17729 985 1 5 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.212 0.114 17729 986 1 5 . 1 1 18 18 TYR CA C 8 56.891 56.891 59.166 -2.275 17729 987 1 5 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.167 1.131 17729 988 1 5 . 1 1 18 18 TYR H H 8 8.646 8.646 9.670 -1.024 17729 989 1 5 . 1 1 19 19 ARG N N 9 122.698 122.698 123.813 -1.115 17729 990 1 5 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.376 0.173 17729 991 1 5 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.962 0.835 17729 992 1 5 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.900 0.678 17729 993 1 5 . 1 1 19 19 ARG H H 9 9.373 9.373 8.251 1.122 17729 994 1 5 . 1 1 20 20 ASN N N 10 122.244 122.244 119.126 3.118 17729 995 1 5 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.652 0.300 17729 996 1 5 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.585 -1.621 17729 997 1 5 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.449 -1.893 17729 998 1 5 . 1 1 20 20 ASN H H 10 7.651 7.651 7.707 -0.056 17729 999 1 5 . 1 1 21 21 GLU N N 11 118.795 118.795 119.137 -0.342 17729 1000 1 5 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.989 -0.067 17729 1001 1 5 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.962 -0.176 17729 1002 1 5 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.624 0.371 17729 1003 1 5 . 1 1 21 21 GLU H H 11 8.889 8.889 8.461 0.428 17729 1004 1 5 . 1 1 22 22 GLU N N 12 116.576 116.576 118.492 -1.916 17729 1005 1 5 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.073 0.049 17729 1006 1 5 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.261 -0.031 17729 1007 1 5 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.608 -0.219 17729 1008 1 5 . 1 1 22 22 GLU H H 12 7.280 7.280 8.236 -0.956 17729 1009 1 5 . 1 1 23 23 GLY N N 13 106.901 106.901 107.087 -0.186 17729 1010 1 5 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.160 -0.025 17729 1011 1 5 . 1 1 23 23 GLY H H 13 7.732 7.732 7.559 0.173 17729 1012 1 5 . 1 1 24 24 GLN N N 14 121.137 121.137 119.490 1.647 17729 1013 1 5 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.439 -0.313 17729 1014 1 5 . 1 1 24 24 GLN CA C 14 56.109 56.109 56.557 -0.448 17729 1015 1 5 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.960 -0.865 17729 1016 1 5 . 1 1 24 24 GLN H H 14 7.737 7.737 7.777 -0.040 17729 1017 1 5 . 1 1 25 25 THR N N 15 109.710 109.710 110.238 -0.528 17729 1018 1 5 . 1 1 25 25 THR HA H 15 5.829 5.829 6.032 -0.203 17729 1019 1 5 . 1 1 25 25 THR CA C 15 60.280 60.280 60.451 -0.171 17729 1020 1 5 . 1 1 25 25 THR CB C 15 73.126 73.126 71.495 1.631 17729 1021 1 5 . 1 1 25 25 THR H H 15 8.351 8.351 8.410 -0.059 17729 1022 1 5 . 1 1 26 26 TRP N N 16 122.132 122.132 124.929 -2.797 17729 1023 1 5 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.155 0.120 17729 1024 1 5 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.262 0.376 17729 1025 1 5 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.942 0.324 17729 1026 1 5 . 1 1 26 26 TRP H H 16 9.480 9.480 9.132 0.348 17729 1027 1 5 . 1 1 27 27 SER N N 17 124.023 124.023 123.615 0.408 17729 1028 1 5 . 1 1 27 27 SER HA H 17 4.231 4.231 4.654 -0.423 17729 1029 1 5 . 1 1 27 27 SER CA C 17 59.522 59.522 59.826 -0.304 17729 1030 1 5 . 1 1 27 27 SER CB C 17 64.161 64.161 63.663 0.498 17729 1031 1 5 . 1 1 27 27 SER H H 17 8.802 8.802 9.136 -0.334 17729 1032 1 5 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.220 0.008 17729 1033 1 5 . 1 1 29 29 VAL N N 19 117.282 117.282 115.042 2.240 17729 1034 1 5 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.556 -0.757 17729 1035 1 5 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.455 1.270 17729 1036 1 5 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.149 1.107 17729 1037 1 5 . 1 1 29 29 VAL H H 19 6.540 6.540 7.252 -0.712 17729 1038 1 5 . 1 1 30 30 GLY N N 20 111.415 111.415 109.926 1.489 17729 1039 1 5 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.360 -0.742 17729 1040 1 5 . 1 1 30 30 GLY H H 20 8.348 8.348 8.681 -0.333 17729 1041 1 5 . 1 1 31 31 ARG N N 21 118.607 118.607 120.637 -2.030 17729 1042 1 5 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.929 -0.331 17729 1043 1 5 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.252 0.168 17729 1044 1 5 . 1 1 31 31 ARG H H 21 6.840 6.840 8.540 -1.700 17729 1045 1 5 . 1 1 32 32 GLN N N 22 119.299 119.299 117.389 1.910 17729 1046 1 5 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.624 -0.922 17729 1047 1 5 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.463 0.317 17729 1048 1 5 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.916 -2.746 17729 1049 1 5 . 1 1 32 32 GLN H H 22 6.214 6.214 8.053 -1.839 17729 1050 1 5 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.228 0.159 17729 1051 1 5 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.856 -1.342 17729 1052 1 5 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.224 -0.042 17729 1053 1 5 . 1 1 34 34 ARG N N 24 123.469 123.469 119.860 3.609 17729 1054 1 5 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.936 -0.454 17729 1055 1 5 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.802 1.062 17729 1056 1 5 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.628 -0.149 17729 1057 1 5 . 1 1 34 34 ARG H H 24 9.154 9.154 8.669 0.485 17729 1058 1 5 . 1 1 35 35 TRP N N 25 113.687 113.687 116.848 -3.161 17729 1059 1 5 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.614 -0.520 17729 1060 1 5 . 1 1 35 35 TRP CA C 25 58.573 58.573 55.886 2.687 17729 1061 1 5 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.095 -1.070 17729 1062 1 5 . 1 1 35 35 TRP H H 25 7.813 7.813 7.258 0.555 17729 1063 1 5 . 1 1 36 36 LEU N N 26 125.176 125.176 124.341 0.835 17729 1064 1 5 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.766 -0.482 17729 1065 1 5 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.842 -1.456 17729 1066 1 5 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.871 -0.563 17729 1067 1 5 . 1 1 36 36 LEU H H 26 5.622 5.622 7.279 -1.657 17729 1068 1 5 . 1 1 37 37 LYS N N 27 119.347 119.347 116.882 2.465 17729 1069 1 5 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.936 -0.470 17729 1070 1 5 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.392 0.285 17729 1071 1 5 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.593 -0.016 17729 1072 1 5 . 1 1 37 37 LYS H H 27 7.264 7.264 7.478 -0.214 17729 1073 1 5 . 1 1 38 38 GLU N N 28 116.166 116.166 120.130 -3.964 17729 1074 1 5 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.052 -0.314 17729 1075 1 5 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.999 0.146 17729 1076 1 5 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.099 0.081 17729 1077 1 5 . 1 1 38 38 GLU H H 28 8.355 8.355 7.780 0.575 17729 1078 1 5 . 1 1 39 39 ALA N N 29 122.540 122.540 121.112 1.428 17729 1079 1 5 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.147 0.040 17729 1080 1 5 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.653 0.711 17729 1081 1 5 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.442 0.063 17729 1082 1 5 . 1 1 39 39 ALA H H 29 7.220 7.220 7.906 -0.686 17729 1083 1 5 . 1 1 40 40 LEU N N 30 119.110 119.110 120.494 -1.384 17729 1084 1 5 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.683 -0.466 17729 1085 1 5 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.652 -0.400 17729 1086 1 5 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.679 -2.486 17729 1087 1 5 . 1 1 40 40 LEU H H 30 8.143 8.143 7.899 0.244 17729 1088 1 5 . 1 1 41 41 LEU N N 31 121.655 121.655 115.529 6.126 17729 1089 1 5 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.216 -0.174 17729 1090 1 5 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.744 0.503 17729 1091 1 5 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.010 0.650 17729 1092 1 5 . 1 1 41 41 LEU H H 31 7.754 7.754 8.329 -0.575 17729 1093 1 5 . 1 1 42 42 ASN N N 32 116.379 116.379 118.042 -1.663 17729 1094 1 5 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.615 0.131 17729 1095 1 5 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.026 -0.974 17729 1096 1 5 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.382 -0.145 17729 1097 1 5 . 1 1 42 42 ASN H H 32 7.475 7.475 7.888 -0.413 17729 1098 1 5 . 1 1 43 43 GLY N N 33 106.130 106.130 107.789 -1.659 17729 1099 1 5 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.898 0.913 17729 1100 1 5 . 1 1 43 43 GLY H H 33 7.674 7.674 7.847 -0.173 17729 1101 1 5 . 1 1 44 44 MET N N 34 118.621 118.621 115.178 3.443 17729 1102 1 5 . 1 1 44 44 MET HA H 34 4.527 4.527 4.935 -0.408 17729 1103 1 5 . 1 1 44 44 MET CA C 34 55.077 55.077 54.375 0.702 17729 1104 1 5 . 1 1 44 44 MET CB C 34 32.646 32.646 35.963 -3.317 17729 1105 1 5 . 1 1 44 44 MET H H 34 7.731 7.731 7.498 0.233 17729 1106 1 5 . 1 1 45 45 LYS N N 35 117.415 117.415 121.104 -3.689 17729 1107 1 5 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.510 0.163 17729 1108 1 5 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.875 -1.758 17729 1109 1 5 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.284 1.553 17729 1110 1 5 . 1 1 45 45 LYS H H 35 8.594 8.594 8.294 0.300 17729 1111 1 5 . 1 1 46 46 LYS N N 36 122.938 122.938 120.743 2.195 17729 1112 1 5 . 1 1 46 46 LYS HA H 36 3.816 3.816 2.980 0.836 17729 1113 1 5 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.758 2.561 17729 1114 1 5 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.443 0.790 17729 1115 1 5 . 1 1 46 46 LYS H H 36 9.050 9.050 8.698 0.352 17729 1116 1 5 . 1 1 47 47 GLU N N 37 114.163 114.163 119.263 -5.100 17729 1117 1 5 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.182 -0.133 17729 1118 1 5 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.991 0.747 17729 1119 1 5 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.732 -0.202 17729 1120 1 5 . 1 1 47 47 GLU H H 37 9.129 9.129 8.600 0.529 17729 1121 1 5 . 1 1 48 48 ASP N N 38 119.868 119.868 119.136 0.732 17729 1122 1 5 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.417 -0.215 17729 1123 1 5 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.127 -0.227 17729 1124 1 5 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.377 -1.198 17729 1125 1 5 . 1 1 48 48 ASP H H 38 7.829 7.829 7.815 0.014 17729 1126 1 5 . 1 1 49 49 PHE N N 39 116.115 116.115 112.178 3.937 17729 1127 1 5 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.938 -0.193 17729 1128 1 5 . 1 1 49 49 PHE CA C 39 57.464 57.464 54.888 2.576 17729 1129 1 5 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.917 2.479 17729 1130 1 5 . 1 1 49 49 PHE H H 39 7.909 7.909 6.957 0.952 17729 1131 1 5 . 1 1 50 50 LEU N N 40 122.224 122.224 124.144 -1.920 17729 1132 1 5 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.251 -0.355 17729 1133 1 5 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.921 1.276 17729 1134 1 5 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.005 1.585 17729 1135 1 5 . 1 1 50 50 LEU H H 40 6.974 6.974 7.371 -0.397 17729 1136 1 5 . 1 1 51 51 VAL N N 41 127.077 127.077 125.296 1.781 17729 1137 1 5 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.320 -0.458 17729 1138 1 5 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.767 0.972 17729 1139 1 5 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.370 -1.037 17729 1140 1 5 . 1 1 51 51 VAL H H 41 8.648 8.648 8.160 0.488 17729 1141 1 5 . 1 1 52 52 LYS N N 42 123.896 123.896 121.589 2.307 17729 1142 1 5 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.527 -0.140 17729 1143 1 5 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.589 0.752 17729 1144 1 5 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.492 -0.680 17729 1145 1 5 . 1 1 52 52 LYS H H 42 8.077 8.077 8.475 -0.398 17729 1146 1 5 . 1 1 53 53 ASP N N 43 122.944 122.944 120.021 2.923 17729 1147 1 5 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.500 0.034 17729 1148 1 5 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.974 -2.647 17729 1149 1 5 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.236 -0.098 17729 1150 1 5 . 1 1 53 53 ASP H H 43 8.332 8.332 8.454 -0.122 17729 1151 1 5 . 1 1 54 54 THR N N 44 113.734 113.734 115.048 -1.314 17729 1152 1 5 . 1 1 54 54 THR HA H 44 4.184 4.184 4.488 -0.304 17729 1153 1 5 . 1 1 54 54 THR CA C 44 61.564 61.564 62.049 -0.485 17729 1154 1 5 . 1 1 54 54 THR CB C 44 69.719 69.719 70.189 -0.470 17729 1155 1 5 . 1 1 54 54 THR H H 44 7.950 7.950 7.987 -0.037 17729 1156 1 5 . 1 1 55 55 GLU N N 45 122.650 122.650 121.896 0.754 17729 1157 1 5 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.918 0.245 17729 1158 1 5 . 1 1 55 55 GLU CA C 45 56.427 56.427 56.915 -0.488 17729 1159 1 5 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.390 1.787 17729 1160 1 5 . 1 1 55 55 GLU H H 45 8.289 8.289 8.979 -0.690 17729 1161 1 5 . 1 1 56 56 GLU N N 46 121.892 121.892 118.960 2.932 17729 1162 1 5 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.462 -0.317 17729 1163 1 5 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.062 0.293 17729 1164 1 5 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.360 0.082 17729 1165 1 5 . 1 1 56 56 GLU H H 46 8.192 8.192 8.291 -0.099 17729 1166 1 6 . 1 1 7 7 HIS N N -3 120.845 120.845 110.828 10.017 17729 1167 1 6 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.399 0.133 17729 1168 1 6 . 1 1 7 7 HIS CA C -3 55.523 55.523 57.168 -1.645 17729 1169 1 6 . 1 1 7 7 HIS CB C -3 29.612 29.612 26.865 2.747 17729 1170 1 6 . 1 1 7 7 HIS H H -3 8.599 8.599 8.638 -0.039 17729 1171 1 6 . 1 1 8 8 SER N N -2 117.754 117.754 115.255 2.499 17729 1172 1 6 . 1 1 8 8 SER HA H -2 4.295 4.295 4.491 -0.196 17729 1173 1 6 . 1 1 8 8 SER CA C -2 58.301 58.301 58.896 -0.595 17729 1174 1 6 . 1 1 8 8 SER CB C -2 63.759 63.759 64.965 -1.206 17729 1175 1 6 . 1 1 8 8 SER H H -2 8.407 8.407 7.450 0.957 17729 1176 1 6 . 1 1 9 9 MET N N -1 122.201 122.201 119.252 2.949 17729 1177 1 6 . 1 1 9 9 MET HA H -1 4.371 4.371 4.164 0.207 17729 1178 1 6 . 1 1 9 9 MET CA C -1 55.513 55.513 56.594 -1.081 17729 1179 1 6 . 1 1 9 9 MET CB C -1 32.610 32.610 31.922 0.688 17729 1180 1 6 . 1 1 9 9 MET H H -1 8.467 8.467 7.816 0.651 17729 1181 1 6 . 1 1 10 10 GLY N N 0 109.518 109.518 110.028 -0.510 17729 1182 1 6 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.655 0.712 17729 1183 1 6 . 1 1 10 10 GLY H H 0 8.303 8.303 8.450 -0.147 17729 1184 1 6 . 1 1 11 11 ASN N N 1 118.803 118.803 121.807 -3.004 17729 1185 1 6 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.902 -0.296 17729 1186 1 6 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.884 0.372 17729 1187 1 6 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.537 -1.643 17729 1188 1 6 . 1 1 11 11 ASN H H 1 8.275 8.275 8.385 -0.110 17729 1189 1 6 . 1 1 12 12 SER N N 2 115.840 115.840 116.911 -1.071 17729 1190 1 6 . 1 1 12 12 SER HA H 2 4.310 4.310 4.513 -0.203 17729 1191 1 6 . 1 1 12 12 SER CA C 2 58.559 58.559 58.705 -0.146 17729 1192 1 6 . 1 1 12 12 SER CB C 2 63.659 63.659 64.135 -0.476 17729 1193 1 6 . 1 1 12 12 SER H H 2 8.224 8.224 8.553 -0.329 17729 1194 1 6 . 1 1 13 13 SER N N 3 117.557 117.557 118.726 -1.169 17729 1195 1 6 . 1 1 13 13 SER HA H 3 4.304 4.304 4.565 -0.261 17729 1196 1 6 . 1 1 13 13 SER CA C 3 58.541 58.541 58.790 -0.249 17729 1197 1 6 . 1 1 13 13 SER CB C 3 63.661 63.661 62.587 1.074 17729 1198 1 6 . 1 1 13 13 SER H H 3 8.228 8.228 8.379 -0.151 17729 1199 1 6 . 1 1 14 14 LYS N N 4 122.301 122.301 120.433 1.868 17729 1200 1 6 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.487 -0.306 17729 1201 1 6 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.596 0.887 17729 1202 1 6 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.910 -3.128 17729 1203 1 6 . 1 1 14 14 LYS H H 4 8.192 8.192 7.469 0.723 17729 1204 1 6 . 1 1 15 15 GLY N N 5 109.122 109.122 109.931 -0.809 17729 1205 1 6 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.495 0.048 17729 1206 1 6 . 1 1 15 15 GLY H H 5 8.275 8.275 8.478 -0.203 17729 1207 1 6 . 1 1 16 16 VAL N N 6 117.135 117.135 125.777 -8.642 17729 1208 1 6 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.111 0.304 17729 1209 1 6 . 1 1 16 16 VAL CA C 6 60.773 60.773 60.198 0.575 17729 1210 1 6 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.660 0.171 17729 1211 1 6 . 1 1 16 16 VAL H H 6 7.522 7.522 7.636 -0.114 17729 1212 1 6 . 1 1 17 17 TYR N N 7 120.317 120.317 124.092 -3.775 17729 1213 1 6 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.280 -0.899 17729 1214 1 6 . 1 1 17 17 TYR CA C 7 56.492 56.492 54.998 1.494 17729 1215 1 6 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.089 -0.958 17729 1216 1 6 . 1 1 17 17 TYR H H 7 7.929 7.929 8.283 -0.354 17729 1217 1 6 . 1 1 18 18 TYR N N 8 117.105 117.105 119.719 -2.614 17729 1218 1 6 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.003 0.323 17729 1219 1 6 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.846 -1.955 17729 1220 1 6 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.340 0.958 17729 1221 1 6 . 1 1 18 18 TYR H H 8 8.646 8.646 9.463 -0.817 17729 1222 1 6 . 1 1 19 19 ARG N N 9 122.698 122.698 125.682 -2.984 17729 1223 1 6 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.369 0.180 17729 1224 1 6 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.446 0.351 17729 1225 1 6 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.010 1.568 17729 1226 1 6 . 1 1 19 19 ARG H H 9 9.373 9.373 9.004 0.369 17729 1227 1 6 . 1 1 20 20 ASN N N 10 122.244 122.244 123.472 -1.228 17729 1228 1 6 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.633 0.319 17729 1229 1 6 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.166 -1.202 17729 1230 1 6 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.769 -2.214 17729 1231 1 6 . 1 1 20 20 ASN H H 10 7.651 7.651 7.713 -0.062 17729 1232 1 6 . 1 1 21 21 GLU N N 11 118.795 118.795 118.779 0.016 17729 1233 1 6 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.974 -0.052 17729 1234 1 6 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.028 -0.242 17729 1235 1 6 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.338 0.657 17729 1236 1 6 . 1 1 21 21 GLU H H 11 8.889 8.889 8.667 0.222 17729 1237 1 6 . 1 1 22 22 GLU N N 12 116.576 116.576 119.160 -2.584 17729 1238 1 6 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.058 0.064 17729 1239 1 6 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.386 -0.156 17729 1240 1 6 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.978 -0.589 17729 1241 1 6 . 1 1 22 22 GLU H H 12 7.280 7.280 8.184 -0.904 17729 1242 1 6 . 1 1 23 23 GLY N N 13 106.901 106.901 107.230 -0.329 17729 1243 1 6 . 1 1 23 23 GLY CA C 13 45.135 45.135 44.827 0.308 17729 1244 1 6 . 1 1 23 23 GLY H H 13 7.732 7.732 7.838 -0.106 17729 1245 1 6 . 1 1 24 24 GLN N N 14 121.137 121.137 119.771 1.366 17729 1246 1 6 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.236 -0.110 17729 1247 1 6 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.841 0.268 17729 1248 1 6 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.742 -0.647 17729 1249 1 6 . 1 1 24 24 GLN H H 14 7.737 7.737 7.898 -0.161 17729 1250 1 6 . 1 1 25 25 THR N N 15 109.710 109.710 112.452 -2.742 17729 1251 1 6 . 1 1 25 25 THR HA H 15 5.829 5.829 5.809 0.020 17729 1252 1 6 . 1 1 25 25 THR CA C 15 60.280 60.280 60.215 0.065 17729 1253 1 6 . 1 1 25 25 THR CB C 15 73.126 73.126 70.560 2.566 17729 1254 1 6 . 1 1 25 25 THR H H 15 8.351 8.351 8.365 -0.014 17729 1255 1 6 . 1 1 26 26 TRP N N 16 122.132 122.132 127.797 -5.665 17729 1256 1 6 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.264 0.011 17729 1257 1 6 . 1 1 26 26 TRP CA C 16 56.638 56.638 55.706 0.932 17729 1258 1 6 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.797 0.469 17729 1259 1 6 . 1 1 26 26 TRP H H 16 9.480 9.480 9.542 -0.062 17729 1260 1 6 . 1 1 27 27 SER N N 17 124.023 124.023 124.762 -0.739 17729 1261 1 6 . 1 1 27 27 SER HA H 17 4.231 4.231 4.291 -0.060 17729 1262 1 6 . 1 1 27 27 SER CA C 17 59.522 59.522 60.502 -0.980 17729 1263 1 6 . 1 1 27 27 SER CB C 17 64.161 64.161 63.466 0.695 17729 1264 1 6 . 1 1 27 27 SER H H 17 8.802 8.802 9.082 -0.280 17729 1265 1 6 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.125 0.103 17729 1266 1 6 . 1 1 29 29 VAL N N 19 117.282 117.282 114.335 2.947 17729 1267 1 6 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.583 -0.784 17729 1268 1 6 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.626 1.098 17729 1269 1 6 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.898 0.358 17729 1270 1 6 . 1 1 29 29 VAL H H 19 6.540 6.540 7.557 -1.017 17729 1271 1 6 . 1 1 30 30 GLY N N 20 111.415 111.415 112.399 -0.984 17729 1272 1 6 . 1 1 30 30 GLY CA C 20 44.618 44.618 46.145 -1.528 17729 1273 1 6 . 1 1 30 30 GLY H H 20 8.348 8.348 8.687 -0.339 17729 1274 1 6 . 1 1 31 31 ARG N N 21 118.607 118.607 123.225 -4.618 17729 1275 1 6 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.652 -1.054 17729 1276 1 6 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.478 2.942 17729 1277 1 6 . 1 1 31 31 ARG H H 21 6.840 6.840 8.776 -1.936 17729 1278 1 6 . 1 1 32 32 GLN N N 22 119.299 119.299 118.040 1.259 17729 1279 1 6 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.631 -0.929 17729 1280 1 6 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.266 0.514 17729 1281 1 6 . 1 1 32 32 GLN CB C 22 27.170 27.170 28.783 -1.613 17729 1282 1 6 . 1 1 32 32 GLN H H 22 6.214 6.214 8.290 -2.076 17729 1283 1 6 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.210 0.177 17729 1284 1 6 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.983 -1.469 17729 1285 1 6 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.172 0.010 17729 1286 1 6 . 1 1 34 34 ARG N N 24 123.469 123.469 119.291 4.178 17729 1287 1 6 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.897 -0.415 17729 1288 1 6 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.531 0.333 17729 1289 1 6 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.480 -0.002 17729 1290 1 6 . 1 1 34 34 ARG H H 24 9.154 9.154 8.679 0.475 17729 1291 1 6 . 1 1 35 35 TRP N N 25 113.687 113.687 118.273 -4.586 17729 1292 1 6 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.376 -0.282 17729 1293 1 6 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.338 1.235 17729 1294 1 6 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.972 -0.947 17729 1295 1 6 . 1 1 35 35 TRP H H 25 7.813 7.813 7.810 0.003 17729 1296 1 6 . 1 1 36 36 LEU N N 26 125.176 125.176 122.502 2.674 17729 1297 1 6 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.789 -0.505 17729 1298 1 6 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.655 -1.269 17729 1299 1 6 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.454 -0.146 17729 1300 1 6 . 1 1 36 36 LEU H H 26 5.622 5.622 6.811 -1.189 17729 1301 1 6 . 1 1 37 37 LYS N N 27 119.347 119.347 119.083 0.264 17729 1302 1 6 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.828 -0.362 17729 1303 1 6 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.577 0.100 17729 1304 1 6 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.159 -0.582 17729 1305 1 6 . 1 1 37 37 LYS H H 27 7.264 7.264 7.420 -0.156 17729 1306 1 6 . 1 1 38 38 GLU N N 28 116.166 116.166 118.590 -2.424 17729 1307 1 6 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.025 -0.287 17729 1308 1 6 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.869 0.276 17729 1309 1 6 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.015 0.165 17729 1310 1 6 . 1 1 38 38 GLU H H 28 8.355 8.355 8.126 0.229 17729 1311 1 6 . 1 1 39 39 ALA N N 29 122.540 122.540 121.236 1.304 17729 1312 1 6 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.087 0.100 17729 1313 1 6 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.788 0.576 17729 1314 1 6 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.620 -0.115 17729 1315 1 6 . 1 1 39 39 ALA H H 29 7.220 7.220 8.049 -0.829 17729 1316 1 6 . 1 1 40 40 LEU N N 30 119.110 119.110 120.762 -1.652 17729 1317 1 6 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.726 -0.509 17729 1318 1 6 . 1 1 40 40 LEU CA C 30 57.252 57.252 58.067 -0.815 17729 1319 1 6 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.595 -2.402 17729 1320 1 6 . 1 1 40 40 LEU H H 30 8.143 8.143 7.889 0.254 17729 1321 1 6 . 1 1 41 41 LEU N N 31 121.655 121.655 113.927 7.728 17729 1322 1 6 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.245 -0.203 17729 1323 1 6 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.755 0.492 17729 1324 1 6 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.047 0.613 17729 1325 1 6 . 1 1 41 41 LEU H H 31 7.754 7.754 8.112 -0.358 17729 1326 1 6 . 1 1 42 42 ASN N N 32 116.379 116.379 117.438 -1.059 17729 1327 1 6 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.658 0.088 17729 1328 1 6 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.972 -0.921 17729 1329 1 6 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.236 0.001 17729 1330 1 6 . 1 1 42 42 ASN H H 32 7.475 7.475 7.600 -0.125 17729 1331 1 6 . 1 1 43 43 GLY N N 33 106.130 106.130 107.651 -1.521 17729 1332 1 6 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.991 0.820 17729 1333 1 6 . 1 1 43 43 GLY H H 33 7.674 7.674 7.764 -0.090 17729 1334 1 6 . 1 1 44 44 MET N N 34 118.621 118.621 115.369 3.252 17729 1335 1 6 . 1 1 44 44 MET HA H 34 4.527 4.527 5.013 -0.486 17729 1336 1 6 . 1 1 44 44 MET CA C 34 55.077 55.077 54.439 0.638 17729 1337 1 6 . 1 1 44 44 MET CB C 34 32.646 32.646 36.068 -3.422 17729 1338 1 6 . 1 1 44 44 MET H H 34 7.731 7.731 7.549 0.182 17729 1339 1 6 . 1 1 45 45 LYS N N 35 117.415 117.415 121.413 -3.998 17729 1340 1 6 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.433 0.240 17729 1341 1 6 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.347 -2.230 17729 1342 1 6 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.191 1.646 17729 1343 1 6 . 1 1 45 45 LYS H H 35 8.594 8.594 8.839 -0.245 17729 1344 1 6 . 1 1 46 46 LYS N N 36 122.938 122.938 121.463 1.475 17729 1345 1 6 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.227 0.589 17729 1346 1 6 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.875 2.444 17729 1347 1 6 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.407 0.827 17729 1348 1 6 . 1 1 46 46 LYS H H 36 9.050 9.050 8.837 0.213 17729 1349 1 6 . 1 1 47 47 GLU N N 37 114.163 114.163 118.336 -4.173 17729 1350 1 6 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.080 -0.031 17729 1351 1 6 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.779 0.959 17729 1352 1 6 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.531 -0.001 17729 1353 1 6 . 1 1 47 47 GLU H H 37 9.129 9.129 8.689 0.440 17729 1354 1 6 . 1 1 48 48 ASP N N 38 119.868 119.868 118.678 1.190 17729 1355 1 6 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.740 -0.538 17729 1356 1 6 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.373 0.527 17729 1357 1 6 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.209 -1.029 17729 1358 1 6 . 1 1 48 48 ASP H H 38 7.829 7.829 7.740 0.089 17729 1359 1 6 . 1 1 49 49 PHE N N 39 116.115 116.115 112.424 3.691 17729 1360 1 6 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.718 0.027 17729 1361 1 6 . 1 1 49 49 PHE CA C 39 57.464 57.464 54.911 2.553 17729 1362 1 6 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.436 1.960 17729 1363 1 6 . 1 1 49 49 PHE H H 39 7.909 7.909 7.013 0.896 17729 1364 1 6 . 1 1 50 50 LEU N N 40 122.224 122.224 122.965 -0.741 17729 1365 1 6 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.382 -0.486 17729 1366 1 6 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.118 2.079 17729 1367 1 6 . 1 1 50 50 LEU CB C 40 43.590 43.590 43.162 0.428 17729 1368 1 6 . 1 1 50 50 LEU H H 40 6.974 6.974 7.489 -0.515 17729 1369 1 6 . 1 1 51 51 VAL N N 41 127.077 127.077 125.656 1.421 17729 1370 1 6 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.442 -0.580 17729 1371 1 6 . 1 1 51 51 VAL CA C 41 61.739 61.739 59.216 2.523 17729 1372 1 6 . 1 1 51 51 VAL CB C 41 33.333 33.333 35.232 -1.899 17729 1373 1 6 . 1 1 51 51 VAL H H 41 8.648 8.648 8.420 0.228 17729 1374 1 6 . 1 1 52 52 LYS N N 42 123.896 123.896 125.764 -1.868 17729 1375 1 6 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.589 -0.202 17729 1376 1 6 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.931 1.410 17729 1377 1 6 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.609 -0.796 17729 1378 1 6 . 1 1 52 52 LYS H H 42 8.077 8.077 8.047 0.030 17729 1379 1 6 . 1 1 53 53 ASP N N 43 122.944 122.944 118.869 4.075 17729 1380 1 6 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.350 0.184 17729 1381 1 6 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.441 -2.114 17729 1382 1 6 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.329 -0.191 17729 1383 1 6 . 1 1 53 53 ASP H H 43 8.332 8.332 8.211 0.121 17729 1384 1 6 . 1 1 54 54 THR N N 44 113.734 113.734 111.711 2.023 17729 1385 1 6 . 1 1 54 54 THR HA H 44 4.184 4.184 4.410 -0.226 17729 1386 1 6 . 1 1 54 54 THR CA C 44 61.564 61.564 61.727 -0.163 17729 1387 1 6 . 1 1 54 54 THR CB C 44 69.719 69.719 70.245 -0.526 17729 1388 1 6 . 1 1 54 54 THR H H 44 7.950 7.950 7.730 0.220 17729 1389 1 6 . 1 1 55 55 GLU N N 45 122.650 122.650 120.448 2.202 17729 1390 1 6 . 1 1 55 55 GLU HA H 45 4.163 4.163 4.050 0.113 17729 1391 1 6 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.189 -0.762 17729 1392 1 6 . 1 1 55 55 GLU CB C 45 30.177 30.177 29.007 1.170 17729 1393 1 6 . 1 1 55 55 GLU H H 45 8.289 8.289 8.609 -0.320 17729 1394 1 6 . 1 1 56 56 GLU N N 46 121.892 121.892 118.050 3.842 17729 1395 1 6 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.419 -0.274 17729 1396 1 6 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.752 0.603 17729 1397 1 6 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.105 0.337 17729 1398 1 6 . 1 1 56 56 GLU H H 46 8.192 8.192 8.333 -0.141 17729 1399 1 7 . 1 1 7 7 HIS N N -3 120.845 120.845 125.410 -4.565 17729 1400 1 7 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.607 -0.075 17729 1401 1 7 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.739 -0.216 17729 1402 1 7 . 1 1 7 7 HIS CB C -3 29.612 29.612 31.563 -1.951 17729 1403 1 7 . 1 1 7 7 HIS H H -3 8.599 8.599 8.435 0.164 17729 1404 1 7 . 1 1 8 8 SER N N -2 117.754 117.754 121.882 -4.128 17729 1405 1 7 . 1 1 8 8 SER HA H -2 4.295 4.295 4.315 -0.020 17729 1406 1 7 . 1 1 8 8 SER CA C -2 58.301 58.301 60.455 -2.154 17729 1407 1 7 . 1 1 8 8 SER CB C -2 63.759 63.759 63.843 -0.083 17729 1408 1 7 . 1 1 8 8 SER H H -2 8.407 8.407 8.564 -0.157 17729 1409 1 7 . 1 1 9 9 MET N N -1 122.201 122.201 114.016 8.185 17729 1410 1 7 . 1 1 9 9 MET HA H -1 4.371 4.371 4.664 -0.293 17729 1411 1 7 . 1 1 9 9 MET CA C -1 55.513 55.513 55.300 0.214 17729 1412 1 7 . 1 1 9 9 MET CB C -1 32.610 32.610 35.082 -2.472 17729 1413 1 7 . 1 1 9 9 MET H H -1 8.467 8.467 7.554 0.913 17729 1414 1 7 . 1 1 10 10 GLY N N 0 109.518 109.518 107.444 2.074 17729 1415 1 7 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.072 0.295 17729 1416 1 7 . 1 1 10 10 GLY H H 0 8.303 8.303 8.378 -0.075 17729 1417 1 7 . 1 1 11 11 ASN N N 1 118.803 118.803 119.780 -0.977 17729 1418 1 7 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.843 -0.237 17729 1419 1 7 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.202 0.054 17729 1420 1 7 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.124 -1.230 17729 1421 1 7 . 1 1 11 11 ASN H H 1 8.275 8.275 7.957 0.318 17729 1422 1 7 . 1 1 12 12 SER N N 2 115.840 115.840 115.788 0.052 17729 1423 1 7 . 1 1 12 12 SER HA H 2 4.310 4.310 4.448 -0.138 17729 1424 1 7 . 1 1 12 12 SER CA C 2 58.559 58.559 58.554 0.005 17729 1425 1 7 . 1 1 12 12 SER CB C 2 63.659 63.659 63.043 0.616 17729 1426 1 7 . 1 1 12 12 SER H H 2 8.224 8.224 8.145 0.079 17729 1427 1 7 . 1 1 13 13 SER N N 3 117.557 117.557 117.827 -0.270 17729 1428 1 7 . 1 1 13 13 SER HA H 3 4.304 4.304 4.278 0.026 17729 1429 1 7 . 1 1 13 13 SER CA C 3 58.541 58.541 58.694 -0.153 17729 1430 1 7 . 1 1 13 13 SER CB C 3 63.661 63.661 63.502 0.159 17729 1431 1 7 . 1 1 13 13 SER H H 3 8.228 8.228 7.566 0.662 17729 1432 1 7 . 1 1 14 14 LYS N N 4 122.301 122.301 125.446 -3.145 17729 1433 1 7 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.179 0.002 17729 1434 1 7 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.780 -0.297 17729 1435 1 7 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.659 0.123 17729 1436 1 7 . 1 1 14 14 LYS H H 4 8.192 8.192 8.141 0.051 17729 1437 1 7 . 1 1 15 15 GLY N N 5 109.122 109.122 106.847 2.275 17729 1438 1 7 . 1 1 15 15 GLY CA C 5 45.543 45.543 44.657 0.885 17729 1439 1 7 . 1 1 15 15 GLY H H 5 8.275 8.275 8.436 -0.161 17729 1440 1 7 . 1 1 16 16 VAL N N 6 117.135 117.135 119.743 -2.608 17729 1441 1 7 . 1 1 16 16 VAL HA H 6 4.415 4.415 3.971 0.444 17729 1442 1 7 . 1 1 16 16 VAL CA C 6 60.773 60.773 60.013 0.760 17729 1443 1 7 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.849 -0.019 17729 1444 1 7 . 1 1 16 16 VAL H H 6 7.522 7.522 7.365 0.157 17729 1445 1 7 . 1 1 17 17 TYR N N 7 120.317 120.317 118.553 1.764 17729 1446 1 7 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.486 -1.105 17729 1447 1 7 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.839 0.653 17729 1448 1 7 . 1 1 17 17 TYR CB C 7 39.131 39.131 42.352 -3.221 17729 1449 1 7 . 1 1 17 17 TYR H H 7 7.929 7.929 8.661 -0.732 17729 1450 1 7 . 1 1 18 18 TYR N N 8 117.105 117.105 121.822 -4.717 17729 1451 1 7 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.295 0.031 17729 1452 1 7 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.461 -1.570 17729 1453 1 7 . 1 1 18 18 TYR CB C 8 41.298 41.298 39.891 1.407 17729 1454 1 7 . 1 1 18 18 TYR H H 8 8.646 8.646 9.421 -0.775 17729 1455 1 7 . 1 1 19 19 ARG N N 9 122.698 122.698 125.167 -2.469 17729 1456 1 7 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.364 0.185 17729 1457 1 7 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.056 0.741 17729 1458 1 7 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.395 1.183 17729 1459 1 7 . 1 1 19 19 ARG H H 9 9.373 9.373 8.334 1.039 17729 1460 1 7 . 1 1 20 20 ASN N N 10 122.244 122.244 120.990 1.254 17729 1461 1 7 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.650 0.302 17729 1462 1 7 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.475 -1.511 17729 1463 1 7 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.819 -2.264 17729 1464 1 7 . 1 1 20 20 ASN H H 10 7.651 7.651 7.736 -0.085 17729 1465 1 7 . 1 1 21 21 GLU N N 11 118.795 118.795 119.654 -0.859 17729 1466 1 7 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.897 0.025 17729 1467 1 7 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.973 -0.187 17729 1468 1 7 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.709 0.286 17729 1469 1 7 . 1 1 21 21 GLU H H 11 8.889 8.889 8.584 0.305 17729 1470 1 7 . 1 1 22 22 GLU N N 12 116.576 116.576 119.076 -2.500 17729 1471 1 7 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.032 0.090 17729 1472 1 7 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.336 -0.106 17729 1473 1 7 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.886 -0.496 17729 1474 1 7 . 1 1 22 22 GLU H H 12 7.280 7.280 8.104 -0.824 17729 1475 1 7 . 1 1 23 23 GLY N N 13 106.901 106.901 107.303 -0.402 17729 1476 1 7 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.228 -0.093 17729 1477 1 7 . 1 1 23 23 GLY H H 13 7.732 7.732 7.767 -0.035 17729 1478 1 7 . 1 1 24 24 GLN N N 14 121.137 121.137 118.864 2.273 17729 1479 1 7 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.447 -0.321 17729 1480 1 7 . 1 1 24 24 GLN CA C 14 56.109 56.109 56.004 0.105 17729 1481 1 7 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.871 -0.776 17729 1482 1 7 . 1 1 24 24 GLN H H 14 7.737 7.737 7.689 0.048 17729 1483 1 7 . 1 1 25 25 THR N N 15 109.710 109.710 110.601 -0.891 17729 1484 1 7 . 1 1 25 25 THR HA H 15 5.829 5.829 5.838 -0.009 17729 1485 1 7 . 1 1 25 25 THR CA C 15 60.280 60.280 60.738 -0.458 17729 1486 1 7 . 1 1 25 25 THR CB C 15 73.126 73.126 71.144 1.982 17729 1487 1 7 . 1 1 25 25 THR H H 15 8.351 8.351 8.409 -0.058 17729 1488 1 7 . 1 1 26 26 TRP N N 16 122.132 122.132 127.262 -5.130 17729 1489 1 7 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.271 0.004 17729 1490 1 7 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.245 0.393 17729 1491 1 7 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.064 0.202 17729 1492 1 7 . 1 1 26 26 TRP H H 16 9.480 9.480 9.020 0.460 17729 1493 1 7 . 1 1 27 27 SER N N 17 124.023 124.023 122.815 1.208 17729 1494 1 7 . 1 1 27 27 SER HA H 17 4.231 4.231 4.555 -0.324 17729 1495 1 7 . 1 1 27 27 SER CA C 17 59.522 59.522 60.340 -0.818 17729 1496 1 7 . 1 1 27 27 SER CB C 17 64.161 64.161 63.851 0.310 17729 1497 1 7 . 1 1 27 27 SER H H 17 8.802 8.802 9.017 -0.215 17729 1498 1 7 . 1 1 28 28 GLY CA C 18 44.228 44.228 43.998 0.230 17729 1499 1 7 . 1 1 29 29 VAL N N 19 117.282 117.282 121.323 -4.041 17729 1500 1 7 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.311 -0.512 17729 1501 1 7 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.499 -0.775 17729 1502 1 7 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.111 1.145 17729 1503 1 7 . 1 1 29 29 VAL H H 19 6.540 6.540 7.650 -1.110 17729 1504 1 7 . 1 1 30 30 GLY N N 20 111.415 111.415 111.580 -0.165 17729 1505 1 7 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.569 0.049 17729 1506 1 7 . 1 1 30 30 GLY H H 20 8.348 8.348 8.604 -0.256 17729 1507 1 7 . 1 1 31 31 ARG N N 21 118.607 118.607 119.360 -0.753 17729 1508 1 7 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.960 -0.362 17729 1509 1 7 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.360 0.060 17729 1510 1 7 . 1 1 31 31 ARG H H 21 6.840 6.840 8.441 -1.601 17729 1511 1 7 . 1 1 32 32 GLN N N 22 119.299 119.299 116.880 2.419 17729 1512 1 7 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.454 -0.752 17729 1513 1 7 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.327 0.453 17729 1514 1 7 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.820 -2.650 17729 1515 1 7 . 1 1 32 32 GLN H H 22 6.214 6.214 8.020 -1.806 17729 1516 1 7 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.137 0.250 17729 1517 1 7 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.721 -1.208 17729 1518 1 7 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.699 0.483 17729 1519 1 7 . 1 1 34 34 ARG N N 24 123.469 123.469 120.275 3.194 17729 1520 1 7 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.912 -0.430 17729 1521 1 7 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.918 0.946 17729 1522 1 7 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.688 -0.210 17729 1523 1 7 . 1 1 34 34 ARG H H 24 9.154 9.154 8.664 0.490 17729 1524 1 7 . 1 1 35 35 TRP N N 25 113.687 113.687 117.008 -3.321 17729 1525 1 7 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.575 -0.481 17729 1526 1 7 . 1 1 35 35 TRP CA C 25 58.573 58.573 55.929 2.644 17729 1527 1 7 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.224 -1.199 17729 1528 1 7 . 1 1 35 35 TRP H H 25 7.813 7.813 7.170 0.643 17729 1529 1 7 . 1 1 36 36 LEU N N 26 125.176 125.176 124.064 1.112 17729 1530 1 7 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.954 -0.670 17729 1531 1 7 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.888 -1.502 17729 1532 1 7 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.013 -0.705 17729 1533 1 7 . 1 1 36 36 LEU H H 26 5.622 5.622 7.418 -1.796 17729 1534 1 7 . 1 1 37 37 LYS N N 27 119.347 119.347 117.787 1.560 17729 1535 1 7 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.917 -0.451 17729 1536 1 7 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.390 0.287 17729 1537 1 7 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.677 -0.100 17729 1538 1 7 . 1 1 37 37 LYS H H 27 7.264 7.264 7.617 -0.353 17729 1539 1 7 . 1 1 38 38 GLU N N 28 116.166 116.166 119.941 -3.775 17729 1540 1 7 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.047 -0.309 17729 1541 1 7 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.998 0.147 17729 1542 1 7 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.945 0.235 17729 1543 1 7 . 1 1 38 38 GLU H H 28 8.355 8.355 7.841 0.514 17729 1544 1 7 . 1 1 39 39 ALA N N 29 122.540 122.540 120.236 2.304 17729 1545 1 7 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.179 0.008 17729 1546 1 7 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.450 0.914 17729 1547 1 7 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.827 -0.322 17729 1548 1 7 . 1 1 39 39 ALA H H 29 7.220 7.220 7.539 -0.319 17729 1549 1 7 . 1 1 40 40 LEU N N 30 119.110 119.110 121.093 -1.983 17729 1550 1 7 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.631 -0.414 17729 1551 1 7 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.861 -0.609 17729 1552 1 7 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.647 -2.454 17729 1553 1 7 . 1 1 40 40 LEU H H 30 8.143 8.143 7.906 0.237 17729 1554 1 7 . 1 1 41 41 LEU N N 31 121.655 121.655 117.127 4.528 17729 1555 1 7 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.117 -0.075 17729 1556 1 7 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.351 -0.104 17729 1557 1 7 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.161 0.499 17729 1558 1 7 . 1 1 41 41 LEU H H 31 7.754 7.754 8.484 -0.730 17729 1559 1 7 . 1 1 42 42 ASN N N 32 116.379 116.379 117.169 -0.790 17729 1560 1 7 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.597 0.149 17729 1561 1 7 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.804 -0.752 17729 1562 1 7 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.937 0.300 17729 1563 1 7 . 1 1 42 42 ASN H H 32 7.475 7.475 7.799 -0.324 17729 1564 1 7 . 1 1 43 43 GLY N N 33 106.130 106.130 108.026 -1.896 17729 1565 1 7 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.781 1.030 17729 1566 1 7 . 1 1 43 43 GLY H H 33 7.674 7.674 7.983 -0.309 17729 1567 1 7 . 1 1 44 44 MET N N 34 118.621 118.621 117.048 1.573 17729 1568 1 7 . 1 1 44 44 MET HA H 34 4.527 4.527 4.976 -0.449 17729 1569 1 7 . 1 1 44 44 MET CA C 34 55.077 55.077 54.365 0.712 17729 1570 1 7 . 1 1 44 44 MET CB C 34 32.646 32.646 35.942 -3.296 17729 1571 1 7 . 1 1 44 44 MET H H 34 7.731 7.731 7.441 0.290 17729 1572 1 7 . 1 1 45 45 LYS N N 35 117.415 117.415 120.572 -3.157 17729 1573 1 7 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.424 0.249 17729 1574 1 7 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.058 -1.941 17729 1575 1 7 . 1 1 45 45 LYS CB C 35 34.837 34.837 32.996 1.841 17729 1576 1 7 . 1 1 45 45 LYS H H 35 8.594 8.594 8.806 -0.212 17729 1577 1 7 . 1 1 46 46 LYS N N 36 122.938 122.938 121.506 1.432 17729 1578 1 7 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.055 0.761 17729 1579 1 7 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.593 2.726 17729 1580 1 7 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.251 0.982 17729 1581 1 7 . 1 1 46 46 LYS H H 36 9.050 9.050 8.752 0.298 17729 1582 1 7 . 1 1 47 47 GLU N N 37 114.163 114.163 119.632 -5.469 17729 1583 1 7 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.166 -0.117 17729 1584 1 7 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.318 0.420 17729 1585 1 7 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.700 -0.170 17729 1586 1 7 . 1 1 47 47 GLU H H 37 9.129 9.129 8.587 0.542 17729 1587 1 7 . 1 1 48 48 ASP N N 38 119.868 119.868 118.983 0.885 17729 1588 1 7 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.440 -0.238 17729 1589 1 7 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.905 -0.005 17729 1590 1 7 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.444 -1.264 17729 1591 1 7 . 1 1 48 48 ASP H H 38 7.829 7.829 7.783 0.046 17729 1592 1 7 . 1 1 49 49 PHE N N 39 116.115 116.115 111.747 4.368 17729 1593 1 7 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.962 -0.217 17729 1594 1 7 . 1 1 49 49 PHE CA C 39 57.464 57.464 54.977 2.487 17729 1595 1 7 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.102 2.294 17729 1596 1 7 . 1 1 49 49 PHE H H 39 7.909 7.909 7.024 0.885 17729 1597 1 7 . 1 1 50 50 LEU N N 40 122.224 122.224 123.867 -1.643 17729 1598 1 7 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.409 -0.513 17729 1599 1 7 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.979 1.218 17729 1600 1 7 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.553 1.037 17729 1601 1 7 . 1 1 50 50 LEU H H 40 6.974 6.974 7.468 -0.494 17729 1602 1 7 . 1 1 51 51 VAL N N 41 127.077 127.077 127.085 -0.008 17729 1603 1 7 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.346 -0.484 17729 1604 1 7 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.882 0.857 17729 1605 1 7 . 1 1 51 51 VAL CB C 41 33.333 33.333 36.287 -2.954 17729 1606 1 7 . 1 1 51 51 VAL H H 41 8.648 8.648 8.976 -0.328 17729 1607 1 7 . 1 1 52 52 LYS N N 42 123.896 123.896 123.095 0.801 17729 1608 1 7 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.527 -0.140 17729 1609 1 7 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.502 0.839 17729 1610 1 7 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.335 -0.522 17729 1611 1 7 . 1 1 52 52 LYS H H 42 8.077 8.077 8.276 -0.199 17729 1612 1 7 . 1 1 53 53 ASP N N 43 122.944 122.944 119.294 3.650 17729 1613 1 7 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.527 0.007 17729 1614 1 7 . 1 1 53 53 ASP CA C 43 54.327 54.327 57.015 -2.688 17729 1615 1 7 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.250 -0.112 17729 1616 1 7 . 1 1 53 53 ASP H H 43 8.332 8.332 8.365 -0.033 17729 1617 1 7 . 1 1 54 54 THR N N 44 113.734 113.734 112.930 0.804 17729 1618 1 7 . 1 1 54 54 THR HA H 44 4.184 4.184 4.322 -0.138 17729 1619 1 7 . 1 1 54 54 THR CA C 44 61.564 61.564 61.965 -0.401 17729 1620 1 7 . 1 1 54 54 THR CB C 44 69.719 69.719 69.659 0.060 17729 1621 1 7 . 1 1 54 54 THR H H 44 7.950 7.950 7.800 0.150 17729 1622 1 7 . 1 1 55 55 GLU N N 45 122.650 122.650 120.049 2.601 17729 1623 1 7 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.965 0.198 17729 1624 1 7 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.234 -0.807 17729 1625 1 7 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.710 2.467 17729 1626 1 7 . 1 1 55 55 GLU H H 45 8.289 8.289 8.714 -0.425 17729 1627 1 7 . 1 1 56 56 GLU N N 46 121.892 121.892 118.132 3.760 17729 1628 1 7 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.445 -0.300 17729 1629 1 7 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.492 0.863 17729 1630 1 7 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.468 -0.026 17729 1631 1 7 . 1 1 56 56 GLU H H 46 8.192 8.192 8.128 0.064 17729 1632 1 8 . 1 1 7 7 HIS N N -3 120.845 120.845 109.989 10.856 17729 1633 1 8 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.194 0.338 17729 1634 1 8 . 1 1 7 7 HIS CA C -3 55.523 55.523 57.007 -1.484 17729 1635 1 8 . 1 1 7 7 HIS CB C -3 29.612 29.612 27.149 2.462 17729 1636 1 8 . 1 1 7 7 HIS H H -3 8.599 8.599 8.587 0.012 17729 1637 1 8 . 1 1 8 8 SER N N -2 117.754 117.754 114.499 3.255 17729 1638 1 8 . 1 1 8 8 SER HA H -2 4.295 4.295 4.460 -0.165 17729 1639 1 8 . 1 1 8 8 SER CA C -2 58.301 58.301 58.838 -0.537 17729 1640 1 8 . 1 1 8 8 SER CB C -2 63.759 63.759 64.742 -0.983 17729 1641 1 8 . 1 1 8 8 SER H H -2 8.407 8.407 7.381 1.026 17729 1642 1 8 . 1 1 9 9 MET N N -1 122.201 122.201 119.653 2.548 17729 1643 1 8 . 1 1 9 9 MET HA H -1 4.371 4.371 4.139 0.232 17729 1644 1 8 . 1 1 9 9 MET CA C -1 55.513 55.513 56.237 -0.724 17729 1645 1 8 . 1 1 9 9 MET CB C -1 32.610 32.610 32.215 0.395 17729 1646 1 8 . 1 1 9 9 MET H H -1 8.467 8.467 7.995 0.472 17729 1647 1 8 . 1 1 10 10 GLY N N 0 109.518 109.518 109.741 -0.223 17729 1648 1 8 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.997 0.370 17729 1649 1 8 . 1 1 10 10 GLY H H 0 8.303 8.303 8.446 -0.143 17729 1650 1 8 . 1 1 11 11 ASN N N 1 118.803 118.803 122.113 -3.310 17729 1651 1 8 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.786 -0.180 17729 1652 1 8 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.634 -0.378 17729 1653 1 8 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.951 -1.057 17729 1654 1 8 . 1 1 11 11 ASN H H 1 8.275 8.275 8.539 -0.264 17729 1655 1 8 . 1 1 12 12 SER N N 2 115.840 115.840 118.459 -2.619 17729 1656 1 8 . 1 1 12 12 SER HA H 2 4.310 4.310 4.465 -0.155 17729 1657 1 8 . 1 1 12 12 SER CA C 2 58.559 58.559 58.381 0.178 17729 1658 1 8 . 1 1 12 12 SER CB C 2 63.659 63.659 64.023 -0.364 17729 1659 1 8 . 1 1 12 12 SER H H 2 8.224 8.224 8.313 -0.089 17729 1660 1 8 . 1 1 13 13 SER N N 3 117.557 117.557 117.403 0.154 17729 1661 1 8 . 1 1 13 13 SER HA H 3 4.304 4.304 4.487 -0.183 17729 1662 1 8 . 1 1 13 13 SER CA C 3 58.541 58.541 58.907 -0.366 17729 1663 1 8 . 1 1 13 13 SER CB C 3 63.661 63.661 63.339 0.322 17729 1664 1 8 . 1 1 13 13 SER H H 3 8.228 8.228 8.168 0.060 17729 1665 1 8 . 1 1 14 14 LYS N N 4 122.301 122.301 120.157 2.144 17729 1666 1 8 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.460 -0.279 17729 1667 1 8 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.297 1.187 17729 1668 1 8 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.179 -2.397 17729 1669 1 8 . 1 1 14 14 LYS H H 4 8.192 8.192 7.481 0.711 17729 1670 1 8 . 1 1 15 15 GLY N N 5 109.122 109.122 110.020 -0.898 17729 1671 1 8 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.618 -0.075 17729 1672 1 8 . 1 1 15 15 GLY H H 5 8.275 8.275 8.498 -0.223 17729 1673 1 8 . 1 1 16 16 VAL N N 6 117.135 117.135 126.372 -9.237 17729 1674 1 8 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.003 0.412 17729 1675 1 8 . 1 1 16 16 VAL CA C 6 60.773 60.773 60.458 0.315 17729 1676 1 8 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.415 0.415 17729 1677 1 8 . 1 1 16 16 VAL H H 6 7.522 7.522 7.704 -0.182 17729 1678 1 8 . 1 1 17 17 TYR N N 7 120.317 120.317 124.181 -3.864 17729 1679 1 8 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.508 -1.127 17729 1680 1 8 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.120 1.371 17729 1681 1 8 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.287 -1.156 17729 1682 1 8 . 1 1 17 17 TYR H H 7 7.929 7.929 7.774 0.155 17729 1683 1 8 . 1 1 18 18 TYR N N 8 117.105 117.105 120.414 -3.309 17729 1684 1 8 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.190 0.136 17729 1685 1 8 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.632 -1.741 17729 1686 1 8 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.637 0.661 17729 1687 1 8 . 1 1 18 18 TYR H H 8 8.646 8.646 9.264 -0.618 17729 1688 1 8 . 1 1 19 19 ARG N N 9 122.698 122.698 125.188 -2.490 17729 1689 1 8 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.474 0.075 17729 1690 1 8 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.394 0.403 17729 1691 1 8 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.066 1.512 17729 1692 1 8 . 1 1 19 19 ARG H H 9 9.373 9.373 9.064 0.309 17729 1693 1 8 . 1 1 20 20 ASN N N 10 122.244 122.244 123.395 -1.151 17729 1694 1 8 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.582 0.370 17729 1695 1 8 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.122 -1.158 17729 1696 1 8 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.743 -2.188 17729 1697 1 8 . 1 1 20 20 ASN H H 10 7.651 7.651 7.721 -0.070 17729 1698 1 8 . 1 1 21 21 GLU N N 11 118.795 118.795 119.187 -0.392 17729 1699 1 8 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.956 -0.034 17729 1700 1 8 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.062 -0.276 17729 1701 1 8 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.485 0.510 17729 1702 1 8 . 1 1 21 21 GLU H H 11 8.889 8.889 8.698 0.191 17729 1703 1 8 . 1 1 22 22 GLU N N 12 116.576 116.576 119.209 -2.633 17729 1704 1 8 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.066 0.056 17729 1705 1 8 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.250 -0.020 17729 1706 1 8 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.886 -0.496 17729 1707 1 8 . 1 1 22 22 GLU H H 12 7.280 7.280 8.231 -0.951 17729 1708 1 8 . 1 1 23 23 GLY N N 13 106.901 106.901 107.347 -0.446 17729 1709 1 8 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.036 0.099 17729 1710 1 8 . 1 1 23 23 GLY H H 13 7.732 7.732 7.930 -0.198 17729 1711 1 8 . 1 1 24 24 GLN N N 14 121.137 121.137 119.067 2.070 17729 1712 1 8 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.430 -0.304 17729 1713 1 8 . 1 1 24 24 GLN CA C 14 56.109 56.109 54.199 1.910 17729 1714 1 8 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.613 -1.518 17729 1715 1 8 . 1 1 24 24 GLN H H 14 7.737 7.737 7.493 0.244 17729 1716 1 8 . 1 1 25 25 THR N N 15 109.710 109.710 112.695 -2.985 17729 1717 1 8 . 1 1 25 25 THR HA H 15 5.829 5.829 5.921 -0.092 17729 1718 1 8 . 1 1 25 25 THR CA C 15 60.280 60.280 60.276 0.004 17729 1719 1 8 . 1 1 25 25 THR CB C 15 73.126 73.126 71.020 2.106 17729 1720 1 8 . 1 1 25 25 THR H H 15 8.351 8.351 8.435 -0.084 17729 1721 1 8 . 1 1 26 26 TRP N N 16 122.132 122.132 125.203 -3.071 17729 1722 1 8 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.233 0.042 17729 1723 1 8 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.561 0.077 17729 1724 1 8 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.008 0.258 17729 1725 1 8 . 1 1 26 26 TRP H H 16 9.480 9.480 9.173 0.307 17729 1726 1 8 . 1 1 27 27 SER N N 17 124.023 124.023 125.124 -1.101 17729 1727 1 8 . 1 1 27 27 SER HA H 17 4.231 4.231 4.313 -0.082 17729 1728 1 8 . 1 1 27 27 SER CA C 17 59.522 59.522 60.299 -0.777 17729 1729 1 8 . 1 1 27 27 SER CB C 17 64.161 64.161 63.518 0.643 17729 1730 1 8 . 1 1 27 27 SER H H 17 8.802 8.802 9.024 -0.222 17729 1731 1 8 . 1 1 28 28 GLY CA C 18 44.228 44.228 43.804 0.424 17729 1732 1 8 . 1 1 29 29 VAL N N 19 117.282 117.282 115.026 2.256 17729 1733 1 8 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.481 -0.682 17729 1734 1 8 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.681 1.043 17729 1735 1 8 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.439 0.817 17729 1736 1 8 . 1 1 29 29 VAL H H 19 6.540 6.540 7.301 -0.761 17729 1737 1 8 . 1 1 30 30 GLY N N 20 111.415 111.415 112.619 -1.204 17729 1738 1 8 . 1 1 30 30 GLY CA C 20 44.618 44.618 46.428 -1.810 17729 1739 1 8 . 1 1 30 30 GLY H H 20 8.348 8.348 8.597 -0.249 17729 1740 1 8 . 1 1 31 31 ARG N N 21 118.607 118.607 122.623 -4.016 17729 1741 1 8 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.532 -0.934 17729 1742 1 8 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.991 2.429 17729 1743 1 8 . 1 1 31 31 ARG H H 21 6.840 6.840 8.742 -1.902 17729 1744 1 8 . 1 1 32 32 GLN N N 22 119.299 119.299 117.429 1.870 17729 1745 1 8 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.810 -1.108 17729 1746 1 8 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.383 0.397 17729 1747 1 8 . 1 1 32 32 GLN CB C 22 27.170 27.170 28.280 -1.110 17729 1748 1 8 . 1 1 32 32 GLN H H 22 6.214 6.214 8.262 -2.048 17729 1749 1 8 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.254 0.133 17729 1750 1 8 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.820 -1.306 17729 1751 1 8 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.618 -0.436 17729 1752 1 8 . 1 1 34 34 ARG N N 24 123.469 123.469 121.496 1.973 17729 1753 1 8 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.851 -0.369 17729 1754 1 8 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.970 0.894 17729 1755 1 8 . 1 1 34 34 ARG CB C 24 29.478 29.478 28.943 0.535 17729 1756 1 8 . 1 1 34 34 ARG H H 24 9.154 9.154 8.650 0.504 17729 1757 1 8 . 1 1 35 35 TRP N N 25 113.687 113.687 117.285 -3.598 17729 1758 1 8 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.493 -0.399 17729 1759 1 8 . 1 1 35 35 TRP CA C 25 58.573 58.573 58.290 0.283 17729 1760 1 8 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.434 -1.409 17729 1761 1 8 . 1 1 35 35 TRP H H 25 7.813 7.813 8.065 -0.252 17729 1762 1 8 . 1 1 36 36 LEU N N 26 125.176 125.176 123.692 1.484 17729 1763 1 8 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.706 -0.422 17729 1764 1 8 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.539 -1.153 17729 1765 1 8 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.578 -0.270 17729 1766 1 8 . 1 1 36 36 LEU H H 26 5.622 5.622 7.190 -1.568 17729 1767 1 8 . 1 1 37 37 LYS N N 27 119.347 119.347 119.373 -0.026 17729 1768 1 8 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.811 -0.345 17729 1769 1 8 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.790 -0.113 17729 1770 1 8 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.166 -0.589 17729 1771 1 8 . 1 1 37 37 LYS H H 27 7.264 7.264 7.321 -0.057 17729 1772 1 8 . 1 1 38 38 GLU N N 28 116.166 116.166 118.770 -2.604 17729 1773 1 8 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.024 -0.286 17729 1774 1 8 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.960 0.185 17729 1775 1 8 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.134 0.046 17729 1776 1 8 . 1 1 38 38 GLU H H 28 8.355 8.355 7.886 0.469 17729 1777 1 8 . 1 1 39 39 ALA N N 29 122.540 122.540 121.380 1.160 17729 1778 1 8 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.107 0.080 17729 1779 1 8 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.898 0.466 17729 1780 1 8 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.580 -0.075 17729 1781 1 8 . 1 1 39 39 ALA H H 29 7.220 7.220 8.275 -1.055 17729 1782 1 8 . 1 1 40 40 LEU N N 30 119.110 119.110 120.799 -1.689 17729 1783 1 8 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.724 -0.507 17729 1784 1 8 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.645 -0.393 17729 1785 1 8 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.432 -2.239 17729 1786 1 8 . 1 1 40 40 LEU H H 30 8.143 8.143 7.869 0.274 17729 1787 1 8 . 1 1 41 41 LEU N N 31 121.655 121.655 114.995 6.660 17729 1788 1 8 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.224 -0.182 17729 1789 1 8 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.858 0.389 17729 1790 1 8 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.226 0.434 17729 1791 1 8 . 1 1 41 41 LEU H H 31 7.754 7.754 8.187 -0.433 17729 1792 1 8 . 1 1 42 42 ASN N N 32 116.379 116.379 117.393 -1.014 17729 1793 1 8 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.612 0.134 17729 1794 1 8 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.956 -0.904 17729 1795 1 8 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.230 0.007 17729 1796 1 8 . 1 1 42 42 ASN H H 32 7.475 7.475 7.847 -0.372 17729 1797 1 8 . 1 1 43 43 GLY N N 33 106.130 106.130 107.476 -1.346 17729 1798 1 8 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.842 0.969 17729 1799 1 8 . 1 1 43 43 GLY H H 33 7.674 7.674 7.774 -0.100 17729 1800 1 8 . 1 1 44 44 MET N N 34 118.621 118.621 116.999 1.622 17729 1801 1 8 . 1 1 44 44 MET HA H 34 4.527 4.527 4.999 -0.472 17729 1802 1 8 . 1 1 44 44 MET CA C 34 55.077 55.077 54.362 0.715 17729 1803 1 8 . 1 1 44 44 MET CB C 34 32.646 32.646 36.005 -3.359 17729 1804 1 8 . 1 1 44 44 MET H H 34 7.731 7.731 7.399 0.332 17729 1805 1 8 . 1 1 45 45 LYS N N 35 117.415 117.415 121.510 -4.095 17729 1806 1 8 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.590 0.083 17729 1807 1 8 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.819 -1.702 17729 1808 1 8 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.332 1.505 17729 1809 1 8 . 1 1 45 45 LYS H H 35 8.594 8.594 8.802 -0.208 17729 1810 1 8 . 1 1 46 46 LYS N N 36 122.938 122.938 121.106 1.832 17729 1811 1 8 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.285 0.531 17729 1812 1 8 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.903 2.416 17729 1813 1 8 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.334 0.899 17729 1814 1 8 . 1 1 46 46 LYS H H 36 9.050 9.050 8.838 0.211 17729 1815 1 8 . 1 1 47 47 GLU N N 37 114.163 114.163 118.336 -4.173 17729 1816 1 8 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.081 -0.032 17729 1817 1 8 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.759 0.979 17729 1818 1 8 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.541 -0.011 17729 1819 1 8 . 1 1 47 47 GLU H H 37 9.129 9.129 8.678 0.451 17729 1820 1 8 . 1 1 48 48 ASP N N 38 119.868 119.868 118.471 1.397 17729 1821 1 8 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.608 -0.406 17729 1822 1 8 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.329 0.571 17729 1823 1 8 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.160 -0.980 17729 1824 1 8 . 1 1 48 48 ASP H H 38 7.829 7.829 7.686 0.143 17729 1825 1 8 . 1 1 49 49 PHE N N 39 116.115 116.115 112.933 3.182 17729 1826 1 8 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.748 -0.003 17729 1827 1 8 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.327 2.137 17729 1828 1 8 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.715 1.681 17729 1829 1 8 . 1 1 49 49 PHE H H 39 7.909 7.909 7.046 0.863 17729 1830 1 8 . 1 1 50 50 LEU N N 40 122.224 122.224 123.790 -1.566 17729 1831 1 8 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.358 -0.462 17729 1832 1 8 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.003 2.194 17729 1833 1 8 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.709 0.881 17729 1834 1 8 . 1 1 50 50 LEU H H 40 6.974 6.974 7.652 -0.678 17729 1835 1 8 . 1 1 51 51 VAL N N 41 127.077 127.077 126.053 1.024 17729 1836 1 8 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.351 -0.489 17729 1837 1 8 . 1 1 51 51 VAL CA C 41 61.739 61.739 59.952 1.787 17729 1838 1 8 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.286 -0.953 17729 1839 1 8 . 1 1 51 51 VAL H H 41 8.648 8.648 7.968 0.680 17729 1840 1 8 . 1 1 52 52 LYS N N 42 123.896 123.896 127.091 -3.195 17729 1841 1 8 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.430 -0.043 17729 1842 1 8 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.909 1.432 17729 1843 1 8 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.326 -0.513 17729 1844 1 8 . 1 1 52 52 LYS H H 42 8.077 8.077 8.198 -0.121 17729 1845 1 8 . 1 1 53 53 ASP N N 43 122.944 122.944 118.320 4.624 17729 1846 1 8 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.386 0.148 17729 1847 1 8 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.587 -2.260 17729 1848 1 8 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.335 -0.197 17729 1849 1 8 . 1 1 53 53 ASP H H 43 8.332 8.332 8.152 0.180 17729 1850 1 8 . 1 1 54 54 THR N N 44 113.734 113.734 112.839 0.895 17729 1851 1 8 . 1 1 54 54 THR HA H 44 4.184 4.184 4.313 -0.129 17729 1852 1 8 . 1 1 54 54 THR CA C 44 61.564 61.564 61.601 -0.037 17729 1853 1 8 . 1 1 54 54 THR CB C 44 69.719 69.719 70.273 -0.554 17729 1854 1 8 . 1 1 54 54 THR H H 44 7.950 7.950 7.585 0.365 17729 1855 1 8 . 1 1 55 55 GLU N N 45 122.650 122.650 121.495 1.155 17729 1856 1 8 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.980 0.183 17729 1857 1 8 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.539 -1.112 17729 1858 1 8 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.115 2.062 17729 1859 1 8 . 1 1 55 55 GLU H H 45 8.289 8.289 8.617 -0.328 17729 1860 1 8 . 1 1 56 56 GLU N N 46 121.892 121.892 118.571 3.321 17729 1861 1 8 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.270 -0.125 17729 1862 1 8 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.174 0.181 17729 1863 1 8 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.570 -0.128 17729 1864 1 8 . 1 1 56 56 GLU H H 46 8.192 8.192 8.186 0.006 17729 1865 1 9 . 1 1 7 7 HIS N N -3 120.845 120.845 111.761 9.084 17729 1866 1 9 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.346 0.186 17729 1867 1 9 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.962 -1.439 17729 1868 1 9 . 1 1 7 7 HIS CB C -3 29.612 29.612 26.849 2.763 17729 1869 1 9 . 1 1 7 7 HIS H H -3 8.599 8.599 8.527 0.072 17729 1870 1 9 . 1 1 8 8 SER N N -2 117.754 117.754 115.088 2.666 17729 1871 1 9 . 1 1 8 8 SER HA H -2 4.295 4.295 4.404 -0.109 17729 1872 1 9 . 1 1 8 8 SER CA C -2 58.301 58.301 58.882 -0.581 17729 1873 1 9 . 1 1 8 8 SER CB C -2 63.759 63.759 65.103 -1.345 17729 1874 1 9 . 1 1 8 8 SER H H -2 8.407 8.407 7.484 0.922 17729 1875 1 9 . 1 1 9 9 MET N N -1 122.201 122.201 119.105 3.096 17729 1876 1 9 . 1 1 9 9 MET HA H -1 4.371 4.371 4.175 0.196 17729 1877 1 9 . 1 1 9 9 MET CA C -1 55.513 55.513 56.374 -0.861 17729 1878 1 9 . 1 1 9 9 MET CB C -1 32.610 32.610 32.152 0.458 17729 1879 1 9 . 1 1 9 9 MET H H -1 8.467 8.467 7.917 0.550 17729 1880 1 9 . 1 1 10 10 GLY N N 0 109.518 109.518 108.956 0.562 17729 1881 1 9 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.754 0.613 17729 1882 1 9 . 1 1 10 10 GLY H H 0 8.303 8.303 8.395 -0.092 17729 1883 1 9 . 1 1 11 11 ASN N N 1 118.803 118.803 120.889 -2.086 17729 1884 1 9 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.817 -0.211 17729 1885 1 9 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.875 0.381 17729 1886 1 9 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.264 -0.370 17729 1887 1 9 . 1 1 11 11 ASN H H 1 8.275 8.275 7.850 0.425 17729 1888 1 9 . 1 1 12 12 SER N N 2 115.840 115.840 119.475 -3.635 17729 1889 1 9 . 1 1 12 12 SER HA H 2 4.310 4.310 4.527 -0.217 17729 1890 1 9 . 1 1 12 12 SER CA C 2 58.559 58.559 58.553 0.006 17729 1891 1 9 . 1 1 12 12 SER CB C 2 63.659 63.659 64.531 -0.872 17729 1892 1 9 . 1 1 12 12 SER H H 2 8.224 8.224 8.664 -0.440 17729 1893 1 9 . 1 1 13 13 SER N N 3 117.557 117.557 117.025 0.532 17729 1894 1 9 . 1 1 13 13 SER HA H 3 4.304 4.304 4.468 -0.164 17729 1895 1 9 . 1 1 13 13 SER CA C 3 58.541 58.541 58.536 0.005 17729 1896 1 9 . 1 1 13 13 SER CB C 3 63.661 63.661 62.491 1.170 17729 1897 1 9 . 1 1 13 13 SER H H 3 8.228 8.228 8.373 -0.145 17729 1898 1 9 . 1 1 14 14 LYS N N 4 122.301 122.301 120.797 1.504 17729 1899 1 9 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.408 -0.227 17729 1900 1 9 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.863 0.620 17729 1901 1 9 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.211 -2.429 17729 1902 1 9 . 1 1 14 14 LYS H H 4 8.192 8.192 7.768 0.424 17729 1903 1 9 . 1 1 15 15 GLY N N 5 109.122 109.122 110.285 -1.163 17729 1904 1 9 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.404 0.139 17729 1905 1 9 . 1 1 15 15 GLY H H 5 8.275 8.275 8.520 -0.245 17729 1906 1 9 . 1 1 16 16 VAL N N 6 117.135 117.135 125.712 -8.577 17729 1907 1 9 . 1 1 16 16 VAL HA H 6 4.415 4.415 3.910 0.505 17729 1908 1 9 . 1 1 16 16 VAL CA C 6 60.773 60.773 60.966 -0.193 17729 1909 1 9 . 1 1 16 16 VAL CB C 6 33.830 33.830 32.466 1.364 17729 1910 1 9 . 1 1 16 16 VAL H H 6 7.522 7.522 7.824 -0.302 17729 1911 1 9 . 1 1 17 17 TYR N N 7 120.317 120.317 123.235 -2.918 17729 1912 1 9 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.141 -0.760 17729 1913 1 9 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.081 1.411 17729 1914 1 9 . 1 1 17 17 TYR CB C 7 39.131 39.131 39.861 -0.730 17729 1915 1 9 . 1 1 17 17 TYR H H 7 7.929 7.929 7.786 0.143 17729 1916 1 9 . 1 1 18 18 TYR N N 8 117.105 117.105 117.220 -0.115 17729 1917 1 9 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.289 0.037 17729 1918 1 9 . 1 1 18 18 TYR CA C 8 56.891 56.891 57.542 -0.651 17729 1919 1 9 . 1 1 18 18 TYR CB C 8 41.298 41.298 42.348 -1.050 17729 1920 1 9 . 1 1 18 18 TYR H H 8 8.646 8.646 9.230 -0.584 17729 1921 1 9 . 1 1 19 19 ARG N N 9 122.698 122.698 122.455 0.243 17729 1922 1 9 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.483 0.066 17729 1923 1 9 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.134 0.663 17729 1924 1 9 . 1 1 19 19 ARG CB C 9 35.578 35.578 35.257 0.321 17729 1925 1 9 . 1 1 19 19 ARG H H 9 9.373 9.373 8.504 0.869 17729 1926 1 9 . 1 1 20 20 ASN N N 10 122.244 122.244 120.154 2.090 17729 1927 1 9 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.735 0.217 17729 1928 1 9 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.439 -1.475 17729 1929 1 9 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.714 -2.159 17729 1930 1 9 . 1 1 20 20 ASN H H 10 7.651 7.651 7.758 -0.107 17729 1931 1 9 . 1 1 21 21 GLU N N 11 118.795 118.795 118.862 -0.067 17729 1932 1 9 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.998 -0.076 17729 1933 1 9 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.005 -0.220 17729 1934 1 9 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.652 0.343 17729 1935 1 9 . 1 1 21 21 GLU H H 11 8.889 8.889 8.465 0.424 17729 1936 1 9 . 1 1 22 22 GLU N N 12 116.576 116.576 118.398 -1.822 17729 1937 1 9 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.079 0.043 17729 1938 1 9 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.501 -0.271 17729 1939 1 9 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.914 -0.525 17729 1940 1 9 . 1 1 22 22 GLU H H 12 7.280 7.280 8.409 -1.129 17729 1941 1 9 . 1 1 23 23 GLY N N 13 106.901 106.901 107.192 -0.291 17729 1942 1 9 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.047 0.088 17729 1943 1 9 . 1 1 23 23 GLY H H 13 7.732 7.732 7.741 -0.009 17729 1944 1 9 . 1 1 24 24 GLN N N 14 121.137 121.137 119.290 1.847 17729 1945 1 9 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.288 -0.162 17729 1946 1 9 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.785 0.324 17729 1947 1 9 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.960 -0.865 17729 1948 1 9 . 1 1 24 24 GLN H H 14 7.737 7.737 7.826 -0.089 17729 1949 1 9 . 1 1 25 25 THR N N 15 109.710 109.710 110.716 -1.006 17729 1950 1 9 . 1 1 25 25 THR HA H 15 5.829 5.829 5.752 0.077 17729 1951 1 9 . 1 1 25 25 THR CA C 15 60.280 60.280 60.421 -0.141 17729 1952 1 9 . 1 1 25 25 THR CB C 15 73.126 73.126 70.913 2.212 17729 1953 1 9 . 1 1 25 25 THR H H 15 8.351 8.351 8.314 0.037 17729 1954 1 9 . 1 1 26 26 TRP N N 16 122.132 122.132 126.539 -4.407 17729 1955 1 9 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.275 -0.000 17729 1956 1 9 . 1 1 26 26 TRP CA C 16 56.638 56.638 55.418 1.220 17729 1957 1 9 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.680 0.585 17729 1958 1 9 . 1 1 26 26 TRP H H 16 9.480 9.480 9.496 -0.016 17729 1959 1 9 . 1 1 27 27 SER N N 17 124.023 124.023 124.819 -0.796 17729 1960 1 9 . 1 1 27 27 SER HA H 17 4.231 4.231 4.235 -0.004 17729 1961 1 9 . 1 1 27 27 SER CA C 17 59.522 59.522 60.466 -0.944 17729 1962 1 9 . 1 1 27 27 SER CB C 17 64.161 64.161 63.359 0.802 17729 1963 1 9 . 1 1 27 27 SER H H 17 8.802 8.802 9.190 -0.388 17729 1964 1 9 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.157 0.071 17729 1965 1 9 . 1 1 29 29 VAL N N 19 117.282 117.282 119.379 -2.097 17729 1966 1 9 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.266 -0.467 17729 1967 1 9 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.422 -0.699 17729 1968 1 9 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.386 0.870 17729 1969 1 9 . 1 1 29 29 VAL H H 19 6.540 6.540 7.481 -0.941 17729 1970 1 9 . 1 1 30 30 GLY N N 20 111.415 111.415 115.319 -3.904 17729 1971 1 9 . 1 1 30 30 GLY CA C 20 44.618 44.618 46.341 -1.723 17729 1972 1 9 . 1 1 30 30 GLY H H 20 8.348 8.348 8.473 -0.125 17729 1973 1 9 . 1 1 31 31 ARG N N 21 118.607 118.607 123.349 -4.742 17729 1974 1 9 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.698 -1.100 17729 1975 1 9 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.458 2.962 17729 1976 1 9 . 1 1 31 31 ARG H H 21 6.840 6.840 8.715 -1.875 17729 1977 1 9 . 1 1 32 32 GLN N N 22 119.299 119.299 118.040 1.259 17729 1978 1 9 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.420 -0.718 17729 1979 1 9 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.277 0.503 17729 1980 1 9 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.170 -2.000 17729 1981 1 9 . 1 1 32 32 GLN H H 22 6.214 6.214 8.281 -2.067 17729 1982 1 9 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.223 0.164 17729 1983 1 9 . 1 1 33 33 PRO CA C 23 60.514 60.514 62.008 -1.494 17729 1984 1 9 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.205 -0.023 17729 1985 1 9 . 1 1 34 34 ARG N N 24 123.469 123.469 119.406 4.063 17729 1986 1 9 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.929 -0.447 17729 1987 1 9 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.156 0.708 17729 1988 1 9 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.172 0.306 17729 1989 1 9 . 1 1 34 34 ARG H H 24 9.154 9.154 8.543 0.611 17729 1990 1 9 . 1 1 35 35 TRP N N 25 113.687 113.687 117.731 -4.044 17729 1991 1 9 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.479 -0.385 17729 1992 1 9 . 1 1 35 35 TRP CA C 25 58.573 58.573 58.418 0.155 17729 1993 1 9 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.366 -1.341 17729 1994 1 9 . 1 1 35 35 TRP H H 25 7.813 7.813 8.284 -0.471 17729 1995 1 9 . 1 1 36 36 LEU N N 26 125.176 125.176 122.113 3.063 17729 1996 1 9 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.655 -0.370 17729 1997 1 9 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.556 -1.170 17729 1998 1 9 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.499 -0.191 17729 1999 1 9 . 1 1 36 36 LEU H H 26 5.622 5.622 6.614 -0.992 17729 2000 1 9 . 1 1 37 37 LYS N N 27 119.347 119.347 119.446 -0.099 17729 2001 1 9 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.844 -0.378 17729 2002 1 9 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.662 0.015 17729 2003 1 9 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.094 -0.517 17729 2004 1 9 . 1 1 37 37 LYS H H 27 7.264 7.264 7.325 -0.061 17729 2005 1 9 . 1 1 38 38 GLU N N 28 116.166 116.166 118.338 -2.172 17729 2006 1 9 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.035 -0.297 17729 2007 1 9 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.968 0.177 17729 2008 1 9 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.108 0.072 17729 2009 1 9 . 1 1 38 38 GLU H H 28 8.355 8.355 7.808 0.547 17729 2010 1 9 . 1 1 39 39 ALA N N 29 122.540 122.540 121.119 1.421 17729 2011 1 9 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.168 0.019 17729 2012 1 9 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.922 0.442 17729 2013 1 9 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.833 -0.328 17729 2014 1 9 . 1 1 39 39 ALA H H 29 7.220 7.220 8.022 -0.802 17729 2015 1 9 . 1 1 40 40 LEU N N 30 119.110 119.110 120.715 -1.605 17729 2016 1 9 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.714 -0.497 17729 2017 1 9 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.674 -0.422 17729 2018 1 9 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.434 -2.241 17729 2019 1 9 . 1 1 40 40 LEU H H 30 8.143 8.143 7.986 0.157 17729 2020 1 9 . 1 1 41 41 LEU N N 31 121.655 121.655 114.093 7.562 17729 2021 1 9 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.246 -0.204 17729 2022 1 9 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.697 0.550 17729 2023 1 9 . 1 1 41 41 LEU CB C 31 41.660 41.660 40.956 0.704 17729 2024 1 9 . 1 1 41 41 LEU H H 31 7.754 7.754 8.015 -0.261 17729 2025 1 9 . 1 1 42 42 ASN N N 32 116.379 116.379 117.358 -0.979 17729 2026 1 9 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.648 0.098 17729 2027 1 9 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.273 -1.222 17729 2028 1 9 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.491 -0.254 17729 2029 1 9 . 1 1 42 42 ASN H H 32 7.475 7.475 7.757 -0.282 17729 2030 1 9 . 1 1 43 43 GLY N N 33 106.130 106.130 107.473 -1.343 17729 2031 1 9 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.884 0.927 17729 2032 1 9 . 1 1 43 43 GLY H H 33 7.674 7.674 7.855 -0.181 17729 2033 1 9 . 1 1 44 44 MET N N 34 118.621 118.621 118.388 0.233 17729 2034 1 9 . 1 1 44 44 MET HA H 34 4.527 4.527 5.028 -0.501 17729 2035 1 9 . 1 1 44 44 MET CA C 34 55.077 55.077 54.219 0.858 17729 2036 1 9 . 1 1 44 44 MET CB C 34 32.646 32.646 35.079 -2.433 17729 2037 1 9 . 1 1 44 44 MET H H 34 7.731 7.731 7.414 0.317 17729 2038 1 9 . 1 1 45 45 LYS N N 35 117.415 117.415 122.996 -5.581 17729 2039 1 9 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.408 0.265 17729 2040 1 9 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.557 -2.440 17729 2041 1 9 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.134 1.703 17729 2042 1 9 . 1 1 45 45 LYS H H 35 8.594 8.594 8.947 -0.353 17729 2043 1 9 . 1 1 46 46 LYS N N 36 122.938 122.938 121.417 1.521 17729 2044 1 9 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.063 0.753 17729 2045 1 9 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.758 2.561 17729 2046 1 9 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.787 0.446 17729 2047 1 9 . 1 1 46 46 LYS H H 36 9.050 9.050 8.829 0.221 17729 2048 1 9 . 1 1 47 47 GLU N N 37 114.163 114.163 118.507 -4.344 17729 2049 1 9 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.095 -0.046 17729 2050 1 9 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.908 0.830 17729 2051 1 9 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.597 -0.067 17729 2052 1 9 . 1 1 47 47 GLU H H 37 9.129 9.129 8.674 0.455 17729 2053 1 9 . 1 1 48 48 ASP N N 38 119.868 119.868 118.163 1.705 17729 2054 1 9 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.096 0.106 17729 2055 1 9 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.569 0.331 17729 2056 1 9 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.366 -1.186 17729 2057 1 9 . 1 1 48 48 ASP H H 38 7.829 7.829 7.683 0.146 17729 2058 1 9 . 1 1 49 49 PHE N N 39 116.115 116.115 112.460 3.655 17729 2059 1 9 . 1 1 49 49 PHE HA H 39 4.745 4.745 5.152 -0.407 17729 2060 1 9 . 1 1 49 49 PHE CA C 39 57.464 57.464 54.822 2.642 17729 2061 1 9 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.075 2.321 17729 2062 1 9 . 1 1 49 49 PHE H H 39 7.909 7.909 6.960 0.949 17729 2063 1 9 . 1 1 50 50 LEU N N 40 122.224 122.224 123.860 -1.636 17729 2064 1 9 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.385 -0.489 17729 2065 1 9 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.100 2.097 17729 2066 1 9 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.331 1.259 17729 2067 1 9 . 1 1 50 50 LEU H H 40 6.974 6.974 7.462 -0.488 17729 2068 1 9 . 1 1 51 51 VAL N N 41 127.077 127.077 126.080 0.997 17729 2069 1 9 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.370 -0.508 17729 2070 1 9 . 1 1 51 51 VAL CA C 41 61.739 61.739 61.054 0.684 17729 2071 1 9 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.109 -0.776 17729 2072 1 9 . 1 1 51 51 VAL H H 41 8.648 8.648 7.996 0.652 17729 2073 1 9 . 1 1 52 52 LYS N N 42 123.896 123.896 126.262 -2.366 17729 2074 1 9 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.430 -0.043 17729 2075 1 9 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.844 1.497 17729 2076 1 9 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.511 -0.698 17729 2077 1 9 . 1 1 52 52 LYS H H 42 8.077 8.077 8.275 -0.198 17729 2078 1 9 . 1 1 53 53 ASP N N 43 122.944 122.944 119.127 3.817 17729 2079 1 9 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.378 0.156 17729 2080 1 9 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.292 -1.965 17729 2081 1 9 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.418 -0.280 17729 2082 1 9 . 1 1 53 53 ASP H H 43 8.332 8.332 8.107 0.225 17729 2083 1 9 . 1 1 54 54 THR N N 44 113.734 113.734 113.487 0.247 17729 2084 1 9 . 1 1 54 54 THR HA H 44 4.184 4.184 4.411 -0.227 17729 2085 1 9 . 1 1 54 54 THR CA C 44 61.564 61.564 61.656 -0.092 17729 2086 1 9 . 1 1 54 54 THR CB C 44 69.719 69.719 69.957 -0.238 17729 2087 1 9 . 1 1 54 54 THR H H 44 7.950 7.950 7.461 0.489 17729 2088 1 9 . 1 1 55 55 GLU N N 45 122.650 122.650 122.444 0.206 17729 2089 1 9 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.941 0.222 17729 2090 1 9 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.251 -0.824 17729 2091 1 9 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.725 2.452 17729 2092 1 9 . 1 1 55 55 GLU H H 45 8.289 8.289 8.734 -0.445 17729 2093 1 9 . 1 1 56 56 GLU N N 46 121.892 121.892 118.993 2.899 17729 2094 1 9 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.277 -0.132 17729 2095 1 9 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.889 0.466 17729 2096 1 9 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.740 -0.298 17729 2097 1 9 . 1 1 56 56 GLU H H 46 8.192 8.192 8.307 -0.115 17729 2098 1 10 . 1 1 7 7 HIS N N -3 120.845 120.845 126.906 -6.061 17729 2099 1 10 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.685 -0.153 17729 2100 1 10 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.196 0.327 17729 2101 1 10 . 1 1 7 7 HIS CB C -3 29.612 29.612 32.330 -2.717 17729 2102 1 10 . 1 1 7 7 HIS H H -3 8.599 8.599 8.088 0.511 17729 2103 1 10 . 1 1 8 8 SER N N -2 117.754 117.754 121.541 -3.787 17729 2104 1 10 . 1 1 8 8 SER HA H -2 4.295 4.295 4.163 0.132 17729 2105 1 10 . 1 1 8 8 SER CA C -2 58.301 58.301 60.149 -1.848 17729 2106 1 10 . 1 1 8 8 SER CB C -2 63.759 63.759 63.519 0.240 17729 2107 1 10 . 1 1 8 8 SER H H -2 8.407 8.407 8.406 0.001 17729 2108 1 10 . 1 1 9 9 MET N N -1 122.201 122.201 118.085 4.116 17729 2109 1 10 . 1 1 9 9 MET HA H -1 4.371 4.371 4.711 -0.340 17729 2110 1 10 . 1 1 9 9 MET CA C -1 55.513 55.513 54.462 1.051 17729 2111 1 10 . 1 1 9 9 MET CB C -1 32.610 32.610 35.523 -2.913 17729 2112 1 10 . 1 1 9 9 MET H H -1 8.467 8.467 7.407 1.060 17729 2113 1 10 . 1 1 10 10 GLY N N 0 109.518 109.518 107.116 2.402 17729 2114 1 10 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.547 0.820 17729 2115 1 10 . 1 1 10 10 GLY H H 0 8.303 8.303 8.324 -0.021 17729 2116 1 10 . 1 1 11 11 ASN N N 1 118.803 118.803 118.642 0.161 17729 2117 1 10 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.744 -0.138 17729 2118 1 10 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.453 0.803 17729 2119 1 10 . 1 1 11 11 ASN CB C 1 38.894 38.894 37.430 1.464 17729 2120 1 10 . 1 1 11 11 ASN H H 1 8.275 8.275 8.461 -0.186 17729 2121 1 10 . 1 1 12 12 SER N N 2 115.840 115.840 115.560 0.280 17729 2122 1 10 . 1 1 12 12 SER HA H 2 4.310 4.310 4.563 -0.253 17729 2123 1 10 . 1 1 12 12 SER CA C 2 58.559 58.559 58.120 0.439 17729 2124 1 10 . 1 1 12 12 SER CB C 2 63.659 63.659 64.628 -0.969 17729 2125 1 10 . 1 1 12 12 SER H H 2 8.224 8.224 7.937 0.287 17729 2126 1 10 . 1 1 13 13 SER N N 3 117.557 117.557 118.843 -1.286 17729 2127 1 10 . 1 1 13 13 SER HA H 3 4.304 4.304 4.502 -0.198 17729 2128 1 10 . 1 1 13 13 SER CA C 3 58.541 58.541 58.159 0.382 17729 2129 1 10 . 1 1 13 13 SER CB C 3 63.661 63.661 64.201 -0.540 17729 2130 1 10 . 1 1 13 13 SER H H 3 8.228 8.228 7.718 0.510 17729 2131 1 10 . 1 1 14 14 LYS N N 4 122.301 122.301 122.587 -0.286 17729 2132 1 10 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.158 0.023 17729 2133 1 10 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.678 -0.195 17729 2134 1 10 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.467 0.315 17729 2135 1 10 . 1 1 14 14 LYS H H 4 8.192 8.192 8.211 -0.019 17729 2136 1 10 . 1 1 15 15 GLY N N 5 109.122 109.122 107.367 1.755 17729 2137 1 10 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.047 0.496 17729 2138 1 10 . 1 1 15 15 GLY H H 5 8.275 8.275 8.273 0.002 17729 2139 1 10 . 1 1 16 16 VAL N N 6 117.135 117.135 120.972 -3.837 17729 2140 1 10 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.828 -0.413 17729 2141 1 10 . 1 1 16 16 VAL CA C 6 60.773 60.773 58.716 2.057 17729 2142 1 10 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.335 0.495 17729 2143 1 10 . 1 1 16 16 VAL H H 6 7.522 7.522 7.608 -0.086 17729 2144 1 10 . 1 1 17 17 TYR N N 7 120.317 120.317 116.532 3.785 17729 2145 1 10 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.321 -0.940 17729 2146 1 10 . 1 1 17 17 TYR CA C 7 56.492 56.492 56.418 0.074 17729 2147 1 10 . 1 1 17 17 TYR CB C 7 39.131 39.131 42.485 -3.354 17729 2148 1 10 . 1 1 17 17 TYR H H 7 7.929 7.929 8.713 -0.784 17729 2149 1 10 . 1 1 18 18 TYR N N 8 117.105 117.105 122.646 -5.541 17729 2150 1 10 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.082 0.244 17729 2151 1 10 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.598 -1.707 17729 2152 1 10 . 1 1 18 18 TYR CB C 8 41.298 41.298 39.870 1.428 17729 2153 1 10 . 1 1 18 18 TYR H H 8 8.646 8.646 9.592 -0.946 17729 2154 1 10 . 1 1 19 19 ARG N N 9 122.698 122.698 126.178 -3.480 17729 2155 1 10 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.500 0.049 17729 2156 1 10 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.046 0.751 17729 2157 1 10 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.354 1.224 17729 2158 1 10 . 1 1 19 19 ARG H H 9 9.373 9.373 8.069 1.304 17729 2159 1 10 . 1 1 20 20 ASN N N 10 122.244 122.244 121.582 0.662 17729 2160 1 10 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.711 0.241 17729 2161 1 10 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.470 -1.506 17729 2162 1 10 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.931 -2.376 17729 2163 1 10 . 1 1 20 20 ASN H H 10 7.651 7.651 7.781 -0.130 17729 2164 1 10 . 1 1 21 21 GLU N N 11 118.795 118.795 119.331 -0.536 17729 2165 1 10 . 1 1 21 21 GLU HA H 11 3.922 3.922 4.005 -0.083 17729 2166 1 10 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.080 -0.294 17729 2167 1 10 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.676 0.319 17729 2168 1 10 . 1 1 21 21 GLU H H 11 8.889 8.889 8.547 0.342 17729 2169 1 10 . 1 1 22 22 GLU N N 12 116.576 116.576 118.514 -1.938 17729 2170 1 10 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.096 0.026 17729 2171 1 10 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.252 -0.022 17729 2172 1 10 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.716 -0.327 17729 2173 1 10 . 1 1 22 22 GLU H H 12 7.280 7.280 8.391 -1.111 17729 2174 1 10 . 1 1 23 23 GLY N N 13 106.901 106.901 107.604 -0.703 17729 2175 1 10 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.263 -0.128 17729 2176 1 10 . 1 1 23 23 GLY H H 13 7.732 7.732 7.676 0.056 17729 2177 1 10 . 1 1 24 24 GLN N N 14 121.137 121.137 119.075 2.062 17729 2178 1 10 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.297 -0.171 17729 2179 1 10 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.457 0.652 17729 2180 1 10 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.675 -0.580 17729 2181 1 10 . 1 1 24 24 GLN H H 14 7.737 7.737 7.840 -0.103 17729 2182 1 10 . 1 1 25 25 THR N N 15 109.710 109.710 109.907 -0.197 17729 2183 1 10 . 1 1 25 25 THR HA H 15 5.829 5.829 5.788 0.041 17729 2184 1 10 . 1 1 25 25 THR CA C 15 60.280 60.280 60.625 -0.345 17729 2185 1 10 . 1 1 25 25 THR CB C 15 73.126 73.126 71.183 1.943 17729 2186 1 10 . 1 1 25 25 THR H H 15 8.351 8.351 8.434 -0.083 17729 2187 1 10 . 1 1 26 26 TRP N N 16 122.132 122.132 126.901 -4.769 17729 2188 1 10 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.229 0.047 17729 2189 1 10 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.121 0.517 17729 2190 1 10 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.175 0.091 17729 2191 1 10 . 1 1 26 26 TRP H H 16 9.480 9.480 9.100 0.380 17729 2192 1 10 . 1 1 27 27 SER N N 17 124.023 124.023 122.980 1.043 17729 2193 1 10 . 1 1 27 27 SER HA H 17 4.231 4.231 4.422 -0.191 17729 2194 1 10 . 1 1 27 27 SER CA C 17 59.522 59.522 59.948 -0.426 17729 2195 1 10 . 1 1 27 27 SER CB C 17 64.161 64.161 63.652 0.509 17729 2196 1 10 . 1 1 27 27 SER H H 17 8.802 8.802 9.070 -0.268 17729 2197 1 10 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.210 0.018 17729 2198 1 10 . 1 1 29 29 VAL N N 19 117.282 117.282 119.208 -1.926 17729 2199 1 10 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.444 -0.645 17729 2200 1 10 . 1 1 29 29 VAL CA C 19 60.724 60.724 60.816 -0.092 17729 2201 1 10 . 1 1 29 29 VAL CB C 19 34.256 34.256 34.109 0.147 17729 2202 1 10 . 1 1 29 29 VAL H H 19 6.540 6.540 7.464 -0.924 17729 2203 1 10 . 1 1 30 30 GLY N N 20 111.415 111.415 111.390 0.025 17729 2204 1 10 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.069 -0.451 17729 2205 1 10 . 1 1 30 30 GLY H H 20 8.348 8.348 8.685 -0.337 17729 2206 1 10 . 1 1 31 31 ARG N N 21 118.607 118.607 120.143 -1.536 17729 2207 1 10 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.918 -0.320 17729 2208 1 10 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.128 0.292 17729 2209 1 10 . 1 1 31 31 ARG H H 21 6.840 6.840 8.434 -1.594 17729 2210 1 10 . 1 1 32 32 GLN N N 22 119.299 119.299 117.783 1.516 17729 2211 1 10 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.378 -0.676 17729 2212 1 10 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.520 0.260 17729 2213 1 10 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.881 -2.711 17729 2214 1 10 . 1 1 32 32 GLN H H 22 6.214 6.214 8.027 -1.813 17729 2215 1 10 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.070 0.317 17729 2216 1 10 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.955 -1.441 17729 2217 1 10 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.797 0.386 17729 2218 1 10 . 1 1 34 34 ARG N N 24 123.469 123.469 120.018 3.451 17729 2219 1 10 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.900 -0.418 17729 2220 1 10 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.590 1.274 17729 2221 1 10 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.773 -0.295 17729 2222 1 10 . 1 1 34 34 ARG H H 24 9.154 9.154 8.625 0.529 17729 2223 1 10 . 1 1 35 35 TRP N N 25 113.687 113.687 116.369 -2.682 17729 2224 1 10 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.625 -0.531 17729 2225 1 10 . 1 1 35 35 TRP CA C 25 58.573 58.573 55.479 3.094 17729 2226 1 10 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.300 -1.275 17729 2227 1 10 . 1 1 35 35 TRP H H 25 7.813 7.813 6.978 0.835 17729 2228 1 10 . 1 1 36 36 LEU N N 26 125.176 125.176 124.319 0.857 17729 2229 1 10 . 1 1 36 36 LEU HA H 26 3.284 3.284 4.081 -0.797 17729 2230 1 10 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.329 -0.943 17729 2231 1 10 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.321 -1.013 17729 2232 1 10 . 1 1 36 36 LEU H H 26 5.622 5.622 7.516 -1.894 17729 2233 1 10 . 1 1 37 37 LYS N N 27 119.347 119.347 118.213 1.134 17729 2234 1 10 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.910 -0.444 17729 2235 1 10 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.406 0.271 17729 2236 1 10 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.655 -0.078 17729 2237 1 10 . 1 1 37 37 LYS H H 27 7.264 7.264 7.490 -0.226 17729 2238 1 10 . 1 1 38 38 GLU N N 28 116.166 116.166 119.635 -3.469 17729 2239 1 10 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.046 -0.308 17729 2240 1 10 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.213 -0.068 17729 2241 1 10 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.833 0.347 17729 2242 1 10 . 1 1 38 38 GLU H H 28 8.355 8.355 8.350 0.005 17729 2243 1 10 . 1 1 39 39 ALA N N 29 122.540 122.540 120.638 1.902 17729 2244 1 10 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.191 -0.004 17729 2245 1 10 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.550 0.814 17729 2246 1 10 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.352 0.153 17729 2247 1 10 . 1 1 39 39 ALA H H 29 7.220 7.220 7.522 -0.302 17729 2248 1 10 . 1 1 40 40 LEU N N 30 119.110 119.110 121.027 -1.917 17729 2249 1 10 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.589 -0.372 17729 2250 1 10 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.606 -0.354 17729 2251 1 10 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.387 -2.194 17729 2252 1 10 . 1 1 40 40 LEU H H 30 8.143 8.143 7.673 0.470 17729 2253 1 10 . 1 1 41 41 LEU N N 31 121.655 121.655 115.315 6.340 17729 2254 1 10 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.193 -0.151 17729 2255 1 10 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.998 0.249 17729 2256 1 10 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.156 0.504 17729 2257 1 10 . 1 1 41 41 LEU H H 31 7.754 7.754 8.305 -0.551 17729 2258 1 10 . 1 1 42 42 ASN N N 32 116.379 116.379 117.572 -1.193 17729 2259 1 10 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.619 0.127 17729 2260 1 10 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.022 -0.970 17729 2261 1 10 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.473 -0.236 17729 2262 1 10 . 1 1 42 42 ASN H H 32 7.475 7.475 7.850 -0.375 17729 2263 1 10 . 1 1 43 43 GLY N N 33 106.130 106.130 107.766 -1.636 17729 2264 1 10 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.906 0.905 17729 2265 1 10 . 1 1 43 43 GLY H H 33 7.674 7.674 7.831 -0.157 17729 2266 1 10 . 1 1 44 44 MET N N 34 118.621 118.621 115.976 2.645 17729 2267 1 10 . 1 1 44 44 MET HA H 34 4.527 4.527 4.970 -0.443 17729 2268 1 10 . 1 1 44 44 MET CA C 34 55.077 55.077 54.438 0.639 17729 2269 1 10 . 1 1 44 44 MET CB C 34 32.646 32.646 35.887 -3.241 17729 2270 1 10 . 1 1 44 44 MET H H 34 7.731 7.731 7.352 0.379 17729 2271 1 10 . 1 1 45 45 LYS N N 35 117.415 117.415 119.889 -2.474 17729 2272 1 10 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.557 0.116 17729 2273 1 10 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.618 -1.501 17729 2274 1 10 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.367 1.470 17729 2275 1 10 . 1 1 45 45 LYS H H 35 8.594 8.594 8.289 0.305 17729 2276 1 10 . 1 1 46 46 LYS N N 36 122.938 122.938 120.639 2.299 17729 2277 1 10 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.297 0.519 17729 2278 1 10 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.865 2.454 17729 2279 1 10 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.506 0.727 17729 2280 1 10 . 1 1 46 46 LYS H H 36 9.050 9.050 8.751 0.299 17729 2281 1 10 . 1 1 47 47 GLU N N 37 114.163 114.163 118.990 -4.827 17729 2282 1 10 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.097 -0.048 17729 2283 1 10 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.024 0.714 17729 2284 1 10 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.555 -0.025 17729 2285 1 10 . 1 1 47 47 GLU H H 37 9.129 9.129 8.575 0.554 17729 2286 1 10 . 1 1 48 48 ASP N N 38 119.868 119.868 119.242 0.626 17729 2287 1 10 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.173 0.029 17729 2288 1 10 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.218 -0.318 17729 2289 1 10 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.246 -1.066 17729 2290 1 10 . 1 1 48 48 ASP H H 38 7.829 7.829 7.723 0.106 17729 2291 1 10 . 1 1 49 49 PHE N N 39 116.115 116.115 112.140 3.975 17729 2292 1 10 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.905 -0.160 17729 2293 1 10 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.233 2.231 17729 2294 1 10 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.936 2.460 17729 2295 1 10 . 1 1 49 49 PHE H H 39 7.909 7.909 6.778 1.131 17729 2296 1 10 . 1 1 50 50 LEU N N 40 122.224 122.224 124.330 -2.106 17729 2297 1 10 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.046 -0.150 17729 2298 1 10 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.509 1.688 17729 2299 1 10 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.197 1.393 17729 2300 1 10 . 1 1 50 50 LEU H H 40 6.974 6.974 7.281 -0.307 17729 2301 1 10 . 1 1 51 51 VAL N N 41 127.077 127.077 122.057 5.020 17729 2302 1 10 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.538 -0.676 17729 2303 1 10 . 1 1 51 51 VAL CA C 41 61.739 61.739 59.302 2.437 17729 2304 1 10 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.959 -1.626 17729 2305 1 10 . 1 1 51 51 VAL H H 41 8.648 8.648 8.594 0.054 17729 2306 1 10 . 1 1 52 52 LYS N N 42 123.896 123.896 121.961 1.935 17729 2307 1 10 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.527 -0.140 17729 2308 1 10 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.433 0.908 17729 2309 1 10 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.648 -0.835 17729 2310 1 10 . 1 1 52 52 LYS H H 42 8.077 8.077 8.252 -0.175 17729 2311 1 10 . 1 1 53 53 ASP N N 43 122.944 122.944 119.905 3.039 17729 2312 1 10 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.507 0.027 17729 2313 1 10 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.804 -2.477 17729 2314 1 10 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.012 0.126 17729 2315 1 10 . 1 1 53 53 ASP H H 43 8.332 8.332 8.349 -0.017 17729 2316 1 10 . 1 1 54 54 THR N N 44 113.734 113.734 115.124 -1.390 17729 2317 1 10 . 1 1 54 54 THR HA H 44 4.184 4.184 4.464 -0.280 17729 2318 1 10 . 1 1 54 54 THR CA C 44 61.564 61.564 62.348 -0.784 17729 2319 1 10 . 1 1 54 54 THR CB C 44 69.719 69.719 69.743 -0.024 17729 2320 1 10 . 1 1 54 54 THR H H 44 7.950 7.950 7.657 0.293 17729 2321 1 10 . 1 1 55 55 GLU N N 45 122.650 122.650 122.778 -0.128 17729 2322 1 10 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.865 0.298 17729 2323 1 10 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.148 -0.721 17729 2324 1 10 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.247 1.930 17729 2325 1 10 . 1 1 55 55 GLU H H 45 8.289 8.289 8.961 -0.672 17729 2326 1 10 . 1 1 56 56 GLU N N 46 121.892 121.892 119.152 2.740 17729 2327 1 10 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.536 -0.391 17729 2328 1 10 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.592 0.763 17729 2329 1 10 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.823 -0.381 17729 2330 1 10 . 1 1 56 56 GLU H H 46 8.192 8.192 8.200 -0.008 17729 2331 1 11 . 1 1 7 7 HIS N N -3 120.845 120.845 125.916 -5.071 17729 2332 1 11 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.751 -0.219 17729 2333 1 11 . 1 1 7 7 HIS CA C -3 55.523 55.523 54.764 0.759 17729 2334 1 11 . 1 1 7 7 HIS CB C -3 29.612 29.612 31.179 -1.567 17729 2335 1 11 . 1 1 7 7 HIS H H -3 8.599 8.599 8.036 0.563 17729 2336 1 11 . 1 1 8 8 SER N N -2 117.754 117.754 121.206 -3.452 17729 2337 1 11 . 1 1 8 8 SER HA H -2 4.295 4.295 4.179 0.116 17729 2338 1 11 . 1 1 8 8 SER CA C -2 58.301 58.301 60.034 -1.733 17729 2339 1 11 . 1 1 8 8 SER CB C -2 63.759 63.759 63.457 0.302 17729 2340 1 11 . 1 1 8 8 SER H H -2 8.407 8.407 8.613 -0.206 17729 2341 1 11 . 1 1 9 9 MET N N -1 122.201 122.201 117.423 4.778 17729 2342 1 11 . 1 1 9 9 MET HA H -1 4.371 4.371 4.791 -0.420 17729 2343 1 11 . 1 1 9 9 MET CA C -1 55.513 55.513 55.303 0.209 17729 2344 1 11 . 1 1 9 9 MET CB C -1 32.610 32.610 35.709 -3.099 17729 2345 1 11 . 1 1 9 9 MET H H -1 8.467 8.467 7.440 1.027 17729 2346 1 11 . 1 1 10 10 GLY N N 0 109.518 109.518 109.028 0.490 17729 2347 1 11 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.230 0.137 17729 2348 1 11 . 1 1 10 10 GLY H H 0 8.303 8.303 8.380 -0.077 17729 2349 1 11 . 1 1 11 11 ASN N N 1 118.803 118.803 120.737 -1.934 17729 2350 1 11 . 1 1 11 11 ASN HA H 1 4.606 4.606 5.085 -0.479 17729 2351 1 11 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.467 0.789 17729 2352 1 11 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.548 -0.654 17729 2353 1 11 . 1 1 11 11 ASN H H 1 8.275 8.275 8.540 -0.265 17729 2354 1 11 . 1 1 12 12 SER N N 2 115.840 115.840 116.175 -0.335 17729 2355 1 11 . 1 1 12 12 SER HA H 2 4.310 4.310 4.523 -0.213 17729 2356 1 11 . 1 1 12 12 SER CA C 2 58.559 58.559 58.856 -0.297 17729 2357 1 11 . 1 1 12 12 SER CB C 2 63.659 63.659 63.145 0.514 17729 2358 1 11 . 1 1 12 12 SER H H 2 8.224 8.224 8.290 -0.066 17729 2359 1 11 . 1 1 13 13 SER N N 3 117.557 117.557 118.708 -1.151 17729 2360 1 11 . 1 1 13 13 SER HA H 3 4.304 4.304 4.239 0.065 17729 2361 1 11 . 1 1 13 13 SER CA C 3 58.541 58.541 59.049 -0.508 17729 2362 1 11 . 1 1 13 13 SER CB C 3 63.661 63.661 63.726 -0.065 17729 2363 1 11 . 1 1 13 13 SER H H 3 8.228 8.228 7.659 0.569 17729 2364 1 11 . 1 1 14 14 LYS N N 4 122.301 122.301 123.391 -1.090 17729 2365 1 11 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.135 0.046 17729 2366 1 11 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.662 -0.179 17729 2367 1 11 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.471 0.311 17729 2368 1 11 . 1 1 14 14 LYS H H 4 8.192 8.192 8.099 0.093 17729 2369 1 11 . 1 1 15 15 GLY N N 5 109.122 109.122 107.776 1.346 17729 2370 1 11 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.251 0.292 17729 2371 1 11 . 1 1 15 15 GLY H H 5 8.275 8.275 8.392 -0.117 17729 2372 1 11 . 1 1 16 16 VAL N N 6 117.135 117.135 120.393 -3.258 17729 2373 1 11 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.796 -0.381 17729 2374 1 11 . 1 1 16 16 VAL CA C 6 60.773 60.773 58.410 2.363 17729 2375 1 11 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.517 -0.687 17729 2376 1 11 . 1 1 16 16 VAL H H 6 7.522 7.522 7.614 -0.092 17729 2377 1 11 . 1 1 17 17 TYR N N 7 120.317 120.317 113.476 6.841 17729 2378 1 11 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.427 -1.046 17729 2379 1 11 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.942 0.550 17729 2380 1 11 . 1 1 17 17 TYR CB C 7 39.131 39.131 39.962 -0.831 17729 2381 1 11 . 1 1 17 17 TYR H H 7 7.929 7.929 8.233 -0.304 17729 2382 1 11 . 1 1 18 18 TYR N N 8 117.105 117.105 121.139 -4.034 17729 2383 1 11 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.259 0.067 17729 2384 1 11 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.523 -1.632 17729 2385 1 11 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.152 1.146 17729 2386 1 11 . 1 1 18 18 TYR H H 8 8.646 8.646 9.203 -0.557 17729 2387 1 11 . 1 1 19 19 ARG N N 9 122.698 122.698 124.436 -1.738 17729 2388 1 11 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.318 0.231 17729 2389 1 11 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.335 0.462 17729 2390 1 11 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.501 1.077 17729 2391 1 11 . 1 1 19 19 ARG H H 9 9.373 9.373 8.234 1.139 17729 2392 1 11 . 1 1 20 20 ASN N N 10 122.244 122.244 120.567 1.677 17729 2393 1 11 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.799 0.153 17729 2394 1 11 . 1 1 20 20 ASN CA C 10 49.964 49.964 52.189 -2.225 17729 2395 1 11 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.340 -1.785 17729 2396 1 11 . 1 1 20 20 ASN H H 10 7.651 7.651 7.900 -0.249 17729 2397 1 11 . 1 1 21 21 GLU N N 11 118.795 118.795 118.795 0.000 17729 2398 1 11 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.961 -0.039 17729 2399 1 11 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.822 -0.036 17729 2400 1 11 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.956 0.039 17729 2401 1 11 . 1 1 21 21 GLU H H 11 8.889 8.889 8.735 0.154 17729 2402 1 11 . 1 1 22 22 GLU N N 12 116.576 116.576 119.126 -2.550 17729 2403 1 11 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.062 0.060 17729 2404 1 11 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.277 -0.047 17729 2405 1 11 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.813 -0.424 17729 2406 1 11 . 1 1 22 22 GLU H H 12 7.280 7.280 8.305 -1.025 17729 2407 1 11 . 1 1 23 23 GLY N N 13 106.901 106.901 107.332 -0.431 17729 2408 1 11 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.135 0.000 17729 2409 1 11 . 1 1 23 23 GLY H H 13 7.732 7.732 7.647 0.085 17729 2410 1 11 . 1 1 24 24 GLN N N 14 121.137 121.137 119.177 1.960 17729 2411 1 11 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.368 -0.242 17729 2412 1 11 . 1 1 24 24 GLN CA C 14 56.109 56.109 56.136 -0.027 17729 2413 1 11 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.073 -0.978 17729 2414 1 11 . 1 1 24 24 GLN H H 14 7.737 7.737 7.857 -0.120 17729 2415 1 11 . 1 1 25 25 THR N N 15 109.710 109.710 110.161 -0.451 17729 2416 1 11 . 1 1 25 25 THR HA H 15 5.829 5.829 5.802 0.027 17729 2417 1 11 . 1 1 25 25 THR CA C 15 60.280 60.280 60.567 -0.287 17729 2418 1 11 . 1 1 25 25 THR CB C 15 73.126 73.126 71.212 1.914 17729 2419 1 11 . 1 1 25 25 THR H H 15 8.351 8.351 8.449 -0.098 17729 2420 1 11 . 1 1 26 26 TRP N N 16 122.132 122.132 126.411 -4.279 17729 2421 1 11 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.147 0.128 17729 2422 1 11 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.463 0.175 17729 2423 1 11 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.397 -0.131 17729 2424 1 11 . 1 1 26 26 TRP H H 16 9.480 9.480 9.044 0.436 17729 2425 1 11 . 1 1 27 27 SER N N 17 124.023 124.023 123.899 0.124 17729 2426 1 11 . 1 1 27 27 SER HA H 17 4.231 4.231 4.604 -0.373 17729 2427 1 11 . 1 1 27 27 SER CA C 17 59.522 59.522 60.082 -0.560 17729 2428 1 11 . 1 1 27 27 SER CB C 17 64.161 64.161 63.756 0.405 17729 2429 1 11 . 1 1 27 27 SER H H 17 8.802 8.802 8.905 -0.103 17729 2430 1 11 . 1 1 28 28 GLY CA C 18 44.228 44.228 43.982 0.246 17729 2431 1 11 . 1 1 29 29 VAL N N 19 117.282 117.282 121.942 -4.660 17729 2432 1 11 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.216 -0.417 17729 2433 1 11 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.982 -1.258 17729 2434 1 11 . 1 1 29 29 VAL CB C 19 34.256 34.256 32.452 1.804 17729 2435 1 11 . 1 1 29 29 VAL H H 19 6.540 6.540 7.676 -1.136 17729 2436 1 11 . 1 1 30 30 GLY N N 20 111.415 111.415 111.649 -0.234 17729 2437 1 11 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.618 -0.000 17729 2438 1 11 . 1 1 30 30 GLY H H 20 8.348 8.348 8.572 -0.224 17729 2439 1 11 . 1 1 31 31 ARG N N 21 118.607 118.607 119.398 -0.791 17729 2440 1 11 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.979 -0.381 17729 2441 1 11 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.396 0.024 17729 2442 1 11 . 1 1 31 31 ARG H H 21 6.840 6.840 8.465 -1.625 17729 2443 1 11 . 1 1 32 32 GLN N N 22 119.299 119.299 116.780 2.519 17729 2444 1 11 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.829 -1.127 17729 2445 1 11 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.632 0.148 17729 2446 1 11 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.787 -2.616 17729 2447 1 11 . 1 1 32 32 GLN H H 22 6.214 6.214 8.121 -1.907 17729 2448 1 11 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.208 0.179 17729 2449 1 11 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.662 -1.148 17729 2450 1 11 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.723 0.459 17729 2451 1 11 . 1 1 34 34 ARG N N 24 123.469 123.469 120.648 2.821 17729 2452 1 11 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.865 -0.383 17729 2453 1 11 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.901 0.963 17729 2454 1 11 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.658 -0.180 17729 2455 1 11 . 1 1 34 34 ARG H H 24 9.154 9.154 8.560 0.594 17729 2456 1 11 . 1 1 35 35 TRP N N 25 113.687 113.687 116.799 -3.112 17729 2457 1 11 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.683 -0.589 17729 2458 1 11 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.239 1.334 17729 2459 1 11 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.833 -1.808 17729 2460 1 11 . 1 1 35 35 TRP H H 25 7.813 7.813 7.630 0.183 17729 2461 1 11 . 1 1 36 36 LEU N N 26 125.176 125.176 124.375 0.801 17729 2462 1 11 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.884 -0.600 17729 2463 1 11 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.994 -1.608 17729 2464 1 11 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.003 -0.695 17729 2465 1 11 . 1 1 36 36 LEU H H 26 5.622 5.622 7.142 -1.520 17729 2466 1 11 . 1 1 37 37 LYS N N 27 119.347 119.347 117.334 2.013 17729 2467 1 11 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.878 -0.412 17729 2468 1 11 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.350 0.327 17729 2469 1 11 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.614 -0.037 17729 2470 1 11 . 1 1 37 37 LYS H H 27 7.264 7.264 7.583 -0.319 17729 2471 1 11 . 1 1 38 38 GLU N N 28 116.166 116.166 120.177 -4.011 17729 2472 1 11 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.038 -0.300 17729 2473 1 11 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.904 0.241 17729 2474 1 11 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.964 0.216 17729 2475 1 11 . 1 1 38 38 GLU H H 28 8.355 8.355 7.758 0.597 17729 2476 1 11 . 1 1 39 39 ALA N N 29 122.540 122.540 120.930 1.610 17729 2477 1 11 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.114 0.073 17729 2478 1 11 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.656 0.708 17729 2479 1 11 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.501 0.004 17729 2480 1 11 . 1 1 39 39 ALA H H 29 7.220 7.220 7.714 -0.494 17729 2481 1 11 . 1 1 40 40 LEU N N 30 119.110 119.110 120.503 -1.393 17729 2482 1 11 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.558 -0.341 17729 2483 1 11 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.774 -0.522 17729 2484 1 11 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.607 -2.414 17729 2485 1 11 . 1 1 40 40 LEU H H 30 8.143 8.143 7.877 0.266 17729 2486 1 11 . 1 1 41 41 LEU N N 31 121.655 121.655 115.266 6.389 17729 2487 1 11 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.238 -0.196 17729 2488 1 11 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.773 0.474 17729 2489 1 11 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.087 0.574 17729 2490 1 11 . 1 1 41 41 LEU H H 31 7.754 7.754 8.135 -0.381 17729 2491 1 11 . 1 1 42 42 ASN N N 32 116.379 116.379 117.417 -1.038 17729 2492 1 11 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.639 0.107 17729 2493 1 11 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.491 -0.439 17729 2494 1 11 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.503 0.734 17729 2495 1 11 . 1 1 42 42 ASN H H 32 7.475 7.475 7.567 -0.092 17729 2496 1 11 . 1 1 43 43 GLY N N 33 106.130 106.130 106.627 -0.497 17729 2497 1 11 . 1 1 43 43 GLY CA C 33 45.811 45.811 45.114 0.697 17729 2498 1 11 . 1 1 43 43 GLY H H 33 7.674 7.674 7.771 -0.097 17729 2499 1 11 . 1 1 44 44 MET N N 34 118.621 118.621 115.450 3.171 17729 2500 1 11 . 1 1 44 44 MET HA H 34 4.527 4.527 4.948 -0.421 17729 2501 1 11 . 1 1 44 44 MET CA C 34 55.077 55.077 54.286 0.791 17729 2502 1 11 . 1 1 44 44 MET CB C 34 32.646 32.646 36.071 -3.425 17729 2503 1 11 . 1 1 44 44 MET H H 34 7.731 7.731 7.492 0.239 17729 2504 1 11 . 1 1 45 45 LYS N N 35 117.415 117.415 120.790 -3.375 17729 2505 1 11 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.603 0.070 17729 2506 1 11 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.721 -1.604 17729 2507 1 11 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.558 1.279 17729 2508 1 11 . 1 1 45 45 LYS H H 35 8.594 8.594 8.411 0.183 17729 2509 1 11 . 1 1 46 46 LYS N N 36 122.938 122.938 121.397 1.541 17729 2510 1 11 . 1 1 46 46 LYS HA H 36 3.816 3.816 2.891 0.925 17729 2511 1 11 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.754 2.565 17729 2512 1 11 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.163 1.070 17729 2513 1 11 . 1 1 46 46 LYS H H 36 9.050 9.050 8.738 0.312 17729 2514 1 11 . 1 1 47 47 GLU N N 37 114.163 114.163 118.725 -4.562 17729 2515 1 11 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.166 -0.117 17729 2516 1 11 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.458 0.280 17729 2517 1 11 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.657 -0.127 17729 2518 1 11 . 1 1 47 47 GLU H H 37 9.129 9.129 8.573 0.556 17729 2519 1 11 . 1 1 48 48 ASP N N 38 119.868 119.868 119.838 0.030 17729 2520 1 11 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.377 -0.175 17729 2521 1 11 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.267 -0.367 17729 2522 1 11 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.215 -1.036 17729 2523 1 11 . 1 1 48 48 ASP H H 38 7.829 7.829 7.921 -0.092 17729 2524 1 11 . 1 1 49 49 PHE N N 39 116.115 116.115 113.355 2.760 17729 2525 1 11 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.925 -0.180 17729 2526 1 11 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.448 2.016 17729 2527 1 11 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.465 2.931 17729 2528 1 11 . 1 1 49 49 PHE H H 39 7.909 7.909 7.096 0.813 17729 2529 1 11 . 1 1 50 50 LEU N N 40 122.224 122.224 124.712 -2.488 17729 2530 1 11 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.321 -0.425 17729 2531 1 11 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.861 1.335 17729 2532 1 11 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.139 1.451 17729 2533 1 11 . 1 1 50 50 LEU H H 40 6.974 6.974 7.277 -0.303 17729 2534 1 11 . 1 1 51 51 VAL N N 41 127.077 127.077 125.577 1.500 17729 2535 1 11 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.160 -0.298 17729 2536 1 11 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.946 0.793 17729 2537 1 11 . 1 1 51 51 VAL CB C 41 33.333 33.333 33.915 -0.582 17729 2538 1 11 . 1 1 51 51 VAL H H 41 8.648 8.648 8.437 0.211 17729 2539 1 11 . 1 1 52 52 LYS N N 42 123.896 123.896 121.882 2.014 17729 2540 1 11 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.197 0.190 17729 2541 1 11 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.972 1.369 17729 2542 1 11 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.326 -0.513 17729 2543 1 11 . 1 1 52 52 LYS H H 42 8.077 8.077 8.163 -0.086 17729 2544 1 11 . 1 1 53 53 ASP N N 43 122.944 122.944 118.937 4.007 17729 2545 1 11 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.508 0.026 17729 2546 1 11 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.090 -1.763 17729 2547 1 11 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.159 -0.021 17729 2548 1 11 . 1 1 53 53 ASP H H 43 8.332 8.332 8.426 -0.094 17729 2549 1 11 . 1 1 54 54 THR N N 44 113.734 113.734 111.883 1.851 17729 2550 1 11 . 1 1 54 54 THR HA H 44 4.184 4.184 4.426 -0.242 17729 2551 1 11 . 1 1 54 54 THR CA C 44 61.564 61.564 61.582 -0.018 17729 2552 1 11 . 1 1 54 54 THR CB C 44 69.719 69.719 69.853 -0.134 17729 2553 1 11 . 1 1 54 54 THR H H 44 7.950 7.950 7.569 0.381 17729 2554 1 11 . 1 1 55 55 GLU N N 45 122.650 122.650 119.197 3.453 17729 2555 1 11 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.863 0.300 17729 2556 1 11 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.116 -0.689 17729 2557 1 11 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.814 2.363 17729 2558 1 11 . 1 1 55 55 GLU H H 45 8.289 8.289 8.784 -0.495 17729 2559 1 11 . 1 1 56 56 GLU N N 46 121.892 121.892 118.794 3.098 17729 2560 1 11 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.548 -0.403 17729 2561 1 11 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.057 1.298 17729 2562 1 11 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.968 -0.526 17729 2563 1 11 . 1 1 56 56 GLU H H 46 8.192 8.192 8.113 0.079 17729 2564 1 12 . 1 1 7 7 HIS N N -3 120.845 120.845 128.392 -7.547 17729 2565 1 12 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.633 -0.101 17729 2566 1 12 . 1 1 7 7 HIS CA C -3 55.523 55.523 54.610 0.913 17729 2567 1 12 . 1 1 7 7 HIS CB C -3 29.612 29.612 30.607 -0.995 17729 2568 1 12 . 1 1 7 7 HIS H H -3 8.599 8.599 8.160 0.439 17729 2569 1 12 . 1 1 8 8 SER N N -2 117.754 117.754 119.548 -1.794 17729 2570 1 12 . 1 1 8 8 SER HA H -2 4.295 4.295 4.149 0.146 17729 2571 1 12 . 1 1 8 8 SER CA C -2 58.301 58.301 59.899 -1.598 17729 2572 1 12 . 1 1 8 8 SER CB C -2 63.759 63.759 63.638 0.121 17729 2573 1 12 . 1 1 8 8 SER H H -2 8.407 8.407 8.355 0.052 17729 2574 1 12 . 1 1 9 9 MET N N -1 122.201 122.201 116.703 5.498 17729 2575 1 12 . 1 1 9 9 MET HA H -1 4.371 4.371 4.687 -0.316 17729 2576 1 12 . 1 1 9 9 MET CA C -1 55.513 55.513 54.822 0.691 17729 2577 1 12 . 1 1 9 9 MET CB C -1 32.610 32.610 35.758 -3.147 17729 2578 1 12 . 1 1 9 9 MET H H -1 8.467 8.467 8.027 0.440 17729 2579 1 12 . 1 1 10 10 GLY N N 0 109.518 109.518 107.262 2.256 17729 2580 1 12 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.281 0.087 17729 2581 1 12 . 1 1 10 10 GLY H H 0 8.303 8.303 8.393 -0.090 17729 2582 1 12 . 1 1 11 11 ASN N N 1 118.803 118.803 120.840 -2.037 17729 2583 1 12 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.905 -0.299 17729 2584 1 12 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.555 0.701 17729 2585 1 12 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.967 -1.073 17729 2586 1 12 . 1 1 11 11 ASN H H 1 8.275 8.275 8.743 -0.468 17729 2587 1 12 . 1 1 12 12 SER N N 2 115.840 115.840 116.151 -0.311 17729 2588 1 12 . 1 1 12 12 SER HA H 2 4.310 4.310 4.542 -0.232 17729 2589 1 12 . 1 1 12 12 SER CA C 2 58.559 58.559 58.754 -0.195 17729 2590 1 12 . 1 1 12 12 SER CB C 2 63.659 63.659 63.153 0.506 17729 2591 1 12 . 1 1 12 12 SER H H 2 8.224 8.224 8.188 0.036 17729 2592 1 12 . 1 1 13 13 SER N N 3 117.557 117.557 118.988 -1.431 17729 2593 1 12 . 1 1 13 13 SER HA H 3 4.304 4.304 4.206 0.098 17729 2594 1 12 . 1 1 13 13 SER CA C 3 58.541 58.541 58.874 -0.333 17729 2595 1 12 . 1 1 13 13 SER CB C 3 63.661 63.661 63.927 -0.266 17729 2596 1 12 . 1 1 13 13 SER H H 3 8.228 8.228 7.688 0.540 17729 2597 1 12 . 1 1 14 14 LYS N N 4 122.301 122.301 123.548 -1.247 17729 2598 1 12 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.121 0.060 17729 2599 1 12 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.630 -0.147 17729 2600 1 12 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.442 0.340 17729 2601 1 12 . 1 1 14 14 LYS H H 4 8.192 8.192 8.057 0.135 17729 2602 1 12 . 1 1 15 15 GLY N N 5 109.122 109.122 107.203 1.919 17729 2603 1 12 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.327 0.216 17729 2604 1 12 . 1 1 15 15 GLY H H 5 8.275 8.275 8.299 -0.024 17729 2605 1 12 . 1 1 16 16 VAL N N 6 117.135 117.135 120.797 -3.662 17729 2606 1 12 . 1 1 16 16 VAL HA H 6 4.415 4.415 3.962 0.453 17729 2607 1 12 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.667 1.106 17729 2608 1 12 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.276 -0.445 17729 2609 1 12 . 1 1 16 16 VAL H H 6 7.522 7.522 7.761 -0.239 17729 2610 1 12 . 1 1 17 17 TYR N N 7 120.317 120.317 113.326 6.991 17729 2611 1 12 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.488 -1.107 17729 2612 1 12 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.657 0.835 17729 2613 1 12 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.165 -1.034 17729 2614 1 12 . 1 1 17 17 TYR H H 7 7.929 7.929 8.293 -0.364 17729 2615 1 12 . 1 1 18 18 TYR N N 8 117.105 117.105 121.360 -4.255 17729 2616 1 12 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.358 -0.032 17729 2617 1 12 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.544 -1.653 17729 2618 1 12 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.193 1.105 17729 2619 1 12 . 1 1 18 18 TYR H H 8 8.646 8.646 9.260 -0.614 17729 2620 1 12 . 1 1 19 19 ARG N N 9 122.698 122.698 124.767 -2.069 17729 2621 1 12 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.420 0.129 17729 2622 1 12 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.862 0.935 17729 2623 1 12 . 1 1 19 19 ARG CB C 9 35.578 35.578 33.946 1.632 17729 2624 1 12 . 1 1 19 19 ARG H H 9 9.373 9.373 8.664 0.709 17729 2625 1 12 . 1 1 20 20 ASN N N 10 122.244 122.244 123.043 -0.799 17729 2626 1 12 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.763 0.189 17729 2627 1 12 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.335 -1.371 17729 2628 1 12 . 1 1 20 20 ASN CB C 10 38.555 38.555 41.212 -2.657 17729 2629 1 12 . 1 1 20 20 ASN H H 10 7.651 7.651 7.852 -0.201 17729 2630 1 12 . 1 1 21 21 GLU N N 11 118.795 118.795 120.076 -1.281 17729 2631 1 12 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.935 -0.013 17729 2632 1 12 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.000 -0.214 17729 2633 1 12 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.581 0.415 17729 2634 1 12 . 1 1 21 21 GLU H H 11 8.889 8.889 8.698 0.191 17729 2635 1 12 . 1 1 22 22 GLU N N 12 116.576 116.576 118.822 -2.246 17729 2636 1 12 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.085 0.037 17729 2637 1 12 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.471 -0.241 17729 2638 1 12 . 1 1 22 22 GLU CB C 12 29.389 29.389 30.000 -0.612 17729 2639 1 12 . 1 1 22 22 GLU H H 12 7.280 7.280 8.367 -1.087 17729 2640 1 12 . 1 1 23 23 GLY N N 13 106.901 106.901 107.200 -0.299 17729 2641 1 12 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.111 0.024 17729 2642 1 12 . 1 1 23 23 GLY H H 13 7.732 7.732 7.769 -0.037 17729 2643 1 12 . 1 1 24 24 GLN N N 14 121.137 121.137 118.653 2.484 17729 2644 1 12 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.302 -0.176 17729 2645 1 12 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.024 1.085 17729 2646 1 12 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.979 -0.884 17729 2647 1 12 . 1 1 24 24 GLN H H 14 7.737 7.737 7.652 0.085 17729 2648 1 12 . 1 1 25 25 THR N N 15 109.710 109.710 111.022 -1.312 17729 2649 1 12 . 1 1 25 25 THR HA H 15 5.829 5.829 5.811 0.018 17729 2650 1 12 . 1 1 25 25 THR CA C 15 60.280 60.280 60.405 -0.125 17729 2651 1 12 . 1 1 25 25 THR CB C 15 73.126 73.126 71.259 1.867 17729 2652 1 12 . 1 1 25 25 THR H H 15 8.351 8.351 8.296 0.055 17729 2653 1 12 . 1 1 26 26 TRP N N 16 122.132 122.132 126.715 -4.583 17729 2654 1 12 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.177 0.098 17729 2655 1 12 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.403 0.235 17729 2656 1 12 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.120 0.146 17729 2657 1 12 . 1 1 26 26 TRP H H 16 9.480 9.480 9.025 0.455 17729 2658 1 12 . 1 1 27 27 SER N N 17 124.023 124.023 123.879 0.144 17729 2659 1 12 . 1 1 27 27 SER HA H 17 4.231 4.231 4.519 -0.288 17729 2660 1 12 . 1 1 27 27 SER CA C 17 59.522 59.522 60.747 -1.225 17729 2661 1 12 . 1 1 27 27 SER CB C 17 64.161 64.161 63.559 0.602 17729 2662 1 12 . 1 1 27 27 SER H H 17 8.802 8.802 9.065 -0.263 17729 2663 1 12 . 1 1 28 28 GLY CA C 18 44.228 44.228 43.921 0.307 17729 2664 1 12 . 1 1 29 29 VAL N N 19 117.282 117.282 119.339 -2.057 17729 2665 1 12 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.528 -0.729 17729 2666 1 12 . 1 1 29 29 VAL CA C 19 60.724 60.724 60.707 0.017 17729 2667 1 12 . 1 1 29 29 VAL CB C 19 34.256 34.256 34.895 -0.639 17729 2668 1 12 . 1 1 29 29 VAL H H 19 6.540 6.540 7.583 -1.043 17729 2669 1 12 . 1 1 30 30 GLY N N 20 111.415 111.415 111.429 -0.014 17729 2670 1 12 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.882 -0.264 17729 2671 1 12 . 1 1 30 30 GLY H H 20 8.348 8.348 8.800 -0.452 17729 2672 1 12 . 1 1 31 31 ARG N N 21 118.607 118.607 120.077 -1.470 17729 2673 1 12 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.926 -0.328 17729 2674 1 12 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.193 0.227 17729 2675 1 12 . 1 1 31 31 ARG H H 21 6.840 6.840 8.464 -1.624 17729 2676 1 12 . 1 1 32 32 GLN N N 22 119.299 119.299 117.446 1.853 17729 2677 1 12 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.481 -0.779 17729 2678 1 12 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.868 -0.088 17729 2679 1 12 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.048 -2.878 17729 2680 1 12 . 1 1 32 32 GLN H H 22 6.214 6.214 8.034 -1.820 17729 2681 1 12 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.164 0.223 17729 2682 1 12 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.766 -1.252 17729 2683 1 12 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.005 0.177 17729 2684 1 12 . 1 1 34 34 ARG N N 24 123.469 123.469 120.427 3.042 17729 2685 1 12 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.904 -0.422 17729 2686 1 12 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.134 0.730 17729 2687 1 12 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.775 -0.297 17729 2688 1 12 . 1 1 34 34 ARG H H 24 9.154 9.154 8.629 0.525 17729 2689 1 12 . 1 1 35 35 TRP N N 25 113.687 113.687 117.146 -3.459 17729 2690 1 12 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.505 -0.411 17729 2691 1 12 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.271 2.302 17729 2692 1 12 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.984 -0.959 17729 2693 1 12 . 1 1 35 35 TRP H H 25 7.813 7.813 7.383 0.430 17729 2694 1 12 . 1 1 36 36 LEU N N 26 125.176 125.176 122.965 2.211 17729 2695 1 12 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.972 -0.688 17729 2696 1 12 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.755 -1.369 17729 2697 1 12 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.010 -0.702 17729 2698 1 12 . 1 1 36 36 LEU H H 26 5.622 5.622 7.194 -1.572 17729 2699 1 12 . 1 1 37 37 LYS N N 27 119.347 119.347 117.887 1.460 17729 2700 1 12 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.968 -0.502 17729 2701 1 12 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.232 0.445 17729 2702 1 12 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.782 -0.205 17729 2703 1 12 . 1 1 37 37 LYS H H 27 7.264 7.264 7.394 -0.130 17729 2704 1 12 . 1 1 38 38 GLU N N 28 116.166 116.166 119.899 -3.733 17729 2705 1 12 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.044 -0.306 17729 2706 1 12 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.982 0.163 17729 2707 1 12 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.014 0.166 17729 2708 1 12 . 1 1 38 38 GLU H H 28 8.355 8.355 7.623 0.732 17729 2709 1 12 . 1 1 39 39 ALA N N 29 122.540 122.540 120.476 2.064 17729 2710 1 12 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.115 0.071 17729 2711 1 12 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.473 0.891 17729 2712 1 12 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.511 -0.006 17729 2713 1 12 . 1 1 39 39 ALA H H 29 7.220 7.220 7.701 -0.481 17729 2714 1 12 . 1 1 40 40 LEU N N 30 119.110 119.110 120.488 -1.378 17729 2715 1 12 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.374 -0.157 17729 2716 1 12 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.650 -0.398 17729 2717 1 12 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.725 -2.533 17729 2718 1 12 . 1 1 40 40 LEU H H 30 8.143 8.143 7.754 0.389 17729 2719 1 12 . 1 1 41 41 LEU N N 31 121.655 121.655 116.249 5.406 17729 2720 1 12 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.152 -0.110 17729 2721 1 12 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.031 0.216 17729 2722 1 12 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.133 0.527 17729 2723 1 12 . 1 1 41 41 LEU H H 31 7.754 7.754 8.259 -0.505 17729 2724 1 12 . 1 1 42 42 ASN N N 32 116.379 116.379 117.476 -1.097 17729 2725 1 12 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.608 0.138 17729 2726 1 12 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.003 -0.951 17729 2727 1 12 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.262 -0.025 17729 2728 1 12 . 1 1 42 42 ASN H H 32 7.475 7.475 7.863 -0.388 17729 2729 1 12 . 1 1 43 43 GLY N N 33 106.130 106.130 107.447 -1.317 17729 2730 1 12 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.940 0.871 17729 2731 1 12 . 1 1 43 43 GLY H H 33 7.674 7.674 7.884 -0.210 17729 2732 1 12 . 1 1 44 44 MET N N 34 118.621 118.621 115.300 3.321 17729 2733 1 12 . 1 1 44 44 MET HA H 34 4.527 4.527 4.946 -0.419 17729 2734 1 12 . 1 1 44 44 MET CA C 34 55.077 55.077 54.075 1.002 17729 2735 1 12 . 1 1 44 44 MET CB C 34 32.646 32.646 35.395 -2.749 17729 2736 1 12 . 1 1 44 44 MET H H 34 7.731 7.731 7.455 0.276 17729 2737 1 12 . 1 1 45 45 LYS N N 35 117.415 117.415 118.741 -1.326 17729 2738 1 12 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.629 0.044 17729 2739 1 12 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.617 -1.500 17729 2740 1 12 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.539 1.298 17729 2741 1 12 . 1 1 45 45 LYS H H 35 8.594 8.594 8.495 0.099 17729 2742 1 12 . 1 1 46 46 LYS N N 36 122.938 122.938 119.875 3.063 17729 2743 1 12 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.249 0.567 17729 2744 1 12 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.572 2.747 17729 2745 1 12 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.672 0.561 17729 2746 1 12 . 1 1 46 46 LYS H H 36 9.050 9.050 8.771 0.279 17729 2747 1 12 . 1 1 47 47 GLU N N 37 114.163 114.163 119.471 -5.308 17729 2748 1 12 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.075 -0.026 17729 2749 1 12 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.091 0.647 17729 2750 1 12 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.597 -0.067 17729 2751 1 12 . 1 1 47 47 GLU H H 37 9.129 9.129 8.598 0.531 17729 2752 1 12 . 1 1 48 48 ASP N N 38 119.868 119.868 119.223 0.645 17729 2753 1 12 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.275 -0.073 17729 2754 1 12 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.302 -0.402 17729 2755 1 12 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.437 -1.257 17729 2756 1 12 . 1 1 48 48 ASP H H 38 7.829 7.829 7.589 0.240 17729 2757 1 12 . 1 1 49 49 PHE N N 39 116.115 116.115 111.887 4.228 17729 2758 1 12 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.951 -0.206 17729 2759 1 12 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.166 2.298 17729 2760 1 12 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.992 2.404 17729 2761 1 12 . 1 1 49 49 PHE H H 39 7.909 7.909 6.939 0.970 17729 2762 1 12 . 1 1 50 50 LEU N N 40 122.224 122.224 125.812 -3.588 17729 2763 1 12 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.378 -0.482 17729 2764 1 12 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.408 1.789 17729 2765 1 12 . 1 1 50 50 LEU CB C 40 43.590 43.590 41.715 1.875 17729 2766 1 12 . 1 1 50 50 LEU H H 40 6.974 6.974 7.386 -0.412 17729 2767 1 12 . 1 1 51 51 VAL N N 41 127.077 127.077 126.935 0.142 17729 2768 1 12 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.250 -0.388 17729 2769 1 12 . 1 1 51 51 VAL CA C 41 61.739 61.739 61.282 0.457 17729 2770 1 12 . 1 1 51 51 VAL CB C 41 33.333 33.333 33.267 0.066 17729 2771 1 12 . 1 1 51 51 VAL H H 41 8.648 8.648 8.705 -0.057 17729 2772 1 12 . 1 1 52 52 LYS N N 42 123.896 123.896 120.336 3.560 17729 2773 1 12 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.249 0.138 17729 2774 1 12 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.353 0.988 17729 2775 1 12 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.832 -1.019 17729 2776 1 12 . 1 1 52 52 LYS H H 42 8.077 8.077 8.008 0.069 17729 2777 1 12 . 1 1 53 53 ASP N N 43 122.944 122.944 119.289 3.655 17729 2778 1 12 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.325 0.209 17729 2779 1 12 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.211 -1.884 17729 2780 1 12 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.319 -0.181 17729 2781 1 12 . 1 1 53 53 ASP H H 43 8.332 8.332 8.108 0.224 17729 2782 1 12 . 1 1 54 54 THR N N 44 113.734 113.734 112.431 1.303 17729 2783 1 12 . 1 1 54 54 THR HA H 44 4.184 4.184 4.452 -0.268 17729 2784 1 12 . 1 1 54 54 THR CA C 44 61.564 61.564 61.346 0.218 17729 2785 1 12 . 1 1 54 54 THR CB C 44 69.719 69.719 70.782 -1.063 17729 2786 1 12 . 1 1 54 54 THR H H 44 7.950 7.950 7.403 0.547 17729 2787 1 12 . 1 1 55 55 GLU N N 45 122.650 122.650 118.141 4.509 17729 2788 1 12 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.888 0.276 17729 2789 1 12 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.086 -0.659 17729 2790 1 12 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.271 1.906 17729 2791 1 12 . 1 1 55 55 GLU H H 45 8.289 8.289 8.751 -0.462 17729 2792 1 12 . 1 1 56 56 GLU N N 46 121.892 121.892 119.616 2.276 17729 2793 1 12 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.467 -0.322 17729 2794 1 12 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.315 0.040 17729 2795 1 12 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.616 -0.175 17729 2796 1 12 . 1 1 56 56 GLU H H 46 8.192 8.192 8.250 -0.058 17729 2797 1 13 . 1 1 7 7 HIS N N -3 120.845 120.845 125.520 -4.675 17729 2798 1 13 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.548 -0.016 17729 2799 1 13 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.313 0.210 17729 2800 1 13 . 1 1 7 7 HIS CB C -3 29.612 29.612 32.667 -3.055 17729 2801 1 13 . 1 1 7 7 HIS H H -3 8.599 8.599 8.243 0.356 17729 2802 1 13 . 1 1 8 8 SER N N -2 117.754 117.754 119.645 -1.891 17729 2803 1 13 . 1 1 8 8 SER HA H -2 4.295 4.295 4.503 -0.208 17729 2804 1 13 . 1 1 8 8 SER CA C -2 58.301 58.301 59.655 -1.354 17729 2805 1 13 . 1 1 8 8 SER CB C -2 63.759 63.759 64.433 -0.674 17729 2806 1 13 . 1 1 8 8 SER H H -2 8.407 8.407 9.289 -0.882 17729 2807 1 13 . 1 1 9 9 MET N N -1 122.201 122.201 119.712 2.489 17729 2808 1 13 . 1 1 9 9 MET HA H -1 4.371 4.371 4.692 -0.321 17729 2809 1 13 . 1 1 9 9 MET CA C -1 55.513 55.513 55.492 0.021 17729 2810 1 13 . 1 1 9 9 MET CB C -1 32.610 32.610 36.777 -4.167 17729 2811 1 13 . 1 1 9 9 MET H H -1 8.467 8.467 8.553 -0.086 17729 2812 1 13 . 1 1 10 10 GLY N N 0 109.518 109.518 108.504 1.014 17729 2813 1 13 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.428 -0.061 17729 2814 1 13 . 1 1 10 10 GLY H H 0 8.303 8.303 8.376 -0.073 17729 2815 1 13 . 1 1 11 11 ASN N N 1 118.803 118.803 120.454 -1.651 17729 2816 1 13 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.970 -0.364 17729 2817 1 13 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.493 0.763 17729 2818 1 13 . 1 1 11 11 ASN CB C 1 38.894 38.894 38.913 -0.019 17729 2819 1 13 . 1 1 11 11 ASN H H 1 8.275 8.275 8.781 -0.506 17729 2820 1 13 . 1 1 12 12 SER N N 2 115.840 115.840 116.567 -0.727 17729 2821 1 13 . 1 1 12 12 SER HA H 2 4.310 4.310 4.420 -0.110 17729 2822 1 13 . 1 1 12 12 SER CA C 2 58.559 58.559 58.688 -0.129 17729 2823 1 13 . 1 1 12 12 SER CB C 2 63.659 63.659 62.787 0.872 17729 2824 1 13 . 1 1 12 12 SER H H 2 8.224 8.224 8.299 -0.075 17729 2825 1 13 . 1 1 13 13 SER N N 3 117.557 117.557 118.659 -1.102 17729 2826 1 13 . 1 1 13 13 SER HA H 3 4.304 4.304 4.217 0.087 17729 2827 1 13 . 1 1 13 13 SER CA C 3 58.541 58.541 59.073 -0.532 17729 2828 1 13 . 1 1 13 13 SER CB C 3 63.661 63.661 63.988 -0.327 17729 2829 1 13 . 1 1 13 13 SER H H 3 8.228 8.228 7.780 0.448 17729 2830 1 13 . 1 1 14 14 LYS N N 4 122.301 122.301 123.090 -0.789 17729 2831 1 13 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.109 0.072 17729 2832 1 13 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.646 -0.163 17729 2833 1 13 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.456 0.326 17729 2834 1 13 . 1 1 14 14 LYS H H 4 8.192 8.192 8.055 0.137 17729 2835 1 13 . 1 1 15 15 GLY N N 5 109.122 109.122 107.396 1.726 17729 2836 1 13 . 1 1 15 15 GLY CA C 5 45.543 45.543 44.914 0.629 17729 2837 1 13 . 1 1 15 15 GLY H H 5 8.275 8.275 8.298 -0.023 17729 2838 1 13 . 1 1 16 16 VAL N N 6 117.135 117.135 121.064 -3.929 17729 2839 1 13 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.067 0.348 17729 2840 1 13 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.285 1.488 17729 2841 1 13 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.167 0.663 17729 2842 1 13 . 1 1 16 16 VAL H H 6 7.522 7.522 7.770 -0.248 17729 2843 1 13 . 1 1 17 17 TYR N N 7 120.317 120.317 118.561 1.756 17729 2844 1 13 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.235 -0.854 17729 2845 1 13 . 1 1 17 17 TYR CA C 7 56.492 56.492 56.301 0.191 17729 2846 1 13 . 1 1 17 17 TYR CB C 7 39.131 39.131 41.454 -2.323 17729 2847 1 13 . 1 1 17 17 TYR H H 7 7.929 7.929 8.707 -0.778 17729 2848 1 13 . 1 1 18 18 TYR N N 8 117.105 117.105 123.423 -6.318 17729 2849 1 13 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.200 0.126 17729 2850 1 13 . 1 1 18 18 TYR CA C 8 56.891 56.891 59.057 -2.166 17729 2851 1 13 . 1 1 18 18 TYR CB C 8 41.298 41.298 39.806 1.492 17729 2852 1 13 . 1 1 18 18 TYR H H 8 8.646 8.646 9.598 -0.952 17729 2853 1 13 . 1 1 19 19 ARG N N 9 122.698 122.698 124.019 -1.321 17729 2854 1 13 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.536 0.013 17729 2855 1 13 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.864 0.933 17729 2856 1 13 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.767 0.811 17729 2857 1 13 . 1 1 19 19 ARG H H 9 9.373 9.373 8.153 1.220 17729 2858 1 13 . 1 1 20 20 ASN N N 10 122.244 122.244 118.849 3.395 17729 2859 1 13 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.684 0.268 17729 2860 1 13 . 1 1 20 20 ASN CA C 10 49.964 49.964 52.265 -2.301 17729 2861 1 13 . 1 1 20 20 ASN CB C 10 38.555 38.555 39.746 -1.191 17729 2862 1 13 . 1 1 20 20 ASN H H 10 7.651 7.651 7.841 -0.190 17729 2863 1 13 . 1 1 21 21 GLU N N 11 118.795 118.795 117.884 0.911 17729 2864 1 13 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.905 0.017 17729 2865 1 13 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.945 -0.159 17729 2866 1 13 . 1 1 21 21 GLU CB C 11 28.995 28.995 29.012 -0.017 17729 2867 1 13 . 1 1 21 21 GLU H H 11 8.889 8.889 8.710 0.179 17729 2868 1 13 . 1 1 22 22 GLU N N 12 116.576 116.576 118.652 -2.076 17729 2869 1 13 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.111 0.011 17729 2870 1 13 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.317 -0.087 17729 2871 1 13 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.915 -0.526 17729 2872 1 13 . 1 1 22 22 GLU H H 12 7.280 7.280 8.372 -1.092 17729 2873 1 13 . 1 1 23 23 GLY N N 13 106.901 106.901 107.602 -0.701 17729 2874 1 13 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.263 -0.128 17729 2875 1 13 . 1 1 23 23 GLY H H 13 7.732 7.732 7.524 0.208 17729 2876 1 13 . 1 1 24 24 GLN N N 14 121.137 121.137 118.184 2.953 17729 2877 1 13 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.409 -0.283 17729 2878 1 13 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.744 0.365 17729 2879 1 13 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.011 -0.916 17729 2880 1 13 . 1 1 24 24 GLN H H 14 7.737 7.737 7.752 -0.015 17729 2881 1 13 . 1 1 25 25 THR N N 15 109.710 109.710 109.376 0.334 17729 2882 1 13 . 1 1 25 25 THR HA H 15 5.829 5.829 6.033 -0.204 17729 2883 1 13 . 1 1 25 25 THR CA C 15 60.280 60.280 59.705 0.575 17729 2884 1 13 . 1 1 25 25 THR CB C 15 73.126 73.126 71.411 1.715 17729 2885 1 13 . 1 1 25 25 THR H H 15 8.351 8.351 8.431 -0.080 17729 2886 1 13 . 1 1 26 26 TRP N N 16 122.132 122.132 125.445 -3.313 17729 2887 1 13 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.132 0.143 17729 2888 1 13 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.492 0.146 17729 2889 1 13 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.660 -0.394 17729 2890 1 13 . 1 1 26 26 TRP H H 16 9.480 9.480 8.893 0.587 17729 2891 1 13 . 1 1 27 27 SER N N 17 124.023 124.023 122.364 1.659 17729 2892 1 13 . 1 1 27 27 SER HA H 17 4.231 4.231 4.618 -0.387 17729 2893 1 13 . 1 1 27 27 SER CA C 17 59.522 59.522 60.396 -0.874 17729 2894 1 13 . 1 1 27 27 SER CB C 17 64.161 64.161 64.026 0.135 17729 2895 1 13 . 1 1 27 27 SER H H 17 8.802 8.802 8.877 -0.075 17729 2896 1 13 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.005 0.223 17729 2897 1 13 . 1 1 29 29 VAL N N 19 117.282 117.282 119.374 -2.092 17729 2898 1 13 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.357 -0.558 17729 2899 1 13 . 1 1 29 29 VAL CA C 19 60.724 60.724 60.763 -0.039 17729 2900 1 13 . 1 1 29 29 VAL CB C 19 34.256 34.256 34.615 -0.360 17729 2901 1 13 . 1 1 29 29 VAL H H 19 6.540 6.540 7.373 -0.834 17729 2902 1 13 . 1 1 30 30 GLY N N 20 111.415 111.415 111.395 0.020 17729 2903 1 13 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.845 -0.227 17729 2904 1 13 . 1 1 30 30 GLY H H 20 8.348 8.348 8.709 -0.361 17729 2905 1 13 . 1 1 31 31 ARG N N 21 118.607 118.607 120.439 -1.832 17729 2906 1 13 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.956 -0.358 17729 2907 1 13 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.266 0.154 17729 2908 1 13 . 1 1 31 31 ARG H H 21 6.840 6.840 8.575 -1.735 17729 2909 1 13 . 1 1 32 32 GLN N N 22 119.299 119.299 116.918 2.381 17729 2910 1 13 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.729 -1.027 17729 2911 1 13 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.849 -0.069 17729 2912 1 13 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.225 -3.055 17729 2913 1 13 . 1 1 32 32 GLN H H 22 6.214 6.214 8.113 -1.899 17729 2914 1 13 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.234 0.153 17729 2915 1 13 . 1 1 33 33 PRO CA C 23 60.514 60.514 62.012 -1.498 17729 2916 1 13 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.173 0.009 17729 2917 1 13 . 1 1 34 34 ARG N N 24 123.469 123.469 120.562 2.907 17729 2918 1 13 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.937 -0.455 17729 2919 1 13 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.758 1.106 17729 2920 1 13 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.795 -0.317 17729 2921 1 13 . 1 1 34 34 ARG H H 24 9.154 9.154 8.652 0.502 17729 2922 1 13 . 1 1 35 35 TRP N N 25 113.687 113.687 117.739 -4.052 17729 2923 1 13 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.531 -0.437 17729 2924 1 13 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.692 1.881 17729 2925 1 13 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.416 -1.391 17729 2926 1 13 . 1 1 35 35 TRP H H 25 7.813 7.813 7.514 0.299 17729 2927 1 13 . 1 1 36 36 LEU N N 26 125.176 125.176 123.194 1.982 17729 2928 1 13 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.625 -0.341 17729 2929 1 13 . 1 1 36 36 LEU CA C 26 56.386 56.386 58.086 -1.700 17729 2930 1 13 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.783 -0.475 17729 2931 1 13 . 1 1 36 36 LEU H H 26 5.622 5.622 6.901 -1.279 17729 2932 1 13 . 1 1 37 37 LYS N N 27 119.347 119.347 117.538 1.809 17729 2933 1 13 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.949 -0.483 17729 2934 1 13 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.092 0.585 17729 2935 1 13 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.800 -0.223 17729 2936 1 13 . 1 1 37 37 LYS H H 27 7.264 7.264 7.612 -0.348 17729 2937 1 13 . 1 1 38 38 GLU N N 28 116.166 116.166 120.129 -3.963 17729 2938 1 13 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.057 -0.319 17729 2939 1 13 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.952 0.193 17729 2940 1 13 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.010 0.170 17729 2941 1 13 . 1 1 38 38 GLU H H 28 8.355 8.355 7.596 0.759 17729 2942 1 13 . 1 1 39 39 ALA N N 29 122.540 122.540 121.107 1.433 17729 2943 1 13 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.172 0.015 17729 2944 1 13 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.695 0.669 17729 2945 1 13 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.639 -0.134 17729 2946 1 13 . 1 1 39 39 ALA H H 29 7.220 7.220 8.230 -1.010 17729 2947 1 13 . 1 1 40 40 LEU N N 30 119.110 119.110 120.591 -1.481 17729 2948 1 13 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.720 -0.503 17729 2949 1 13 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.546 -0.294 17729 2950 1 13 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.694 -2.501 17729 2951 1 13 . 1 1 40 40 LEU H H 30 8.143 8.143 7.715 0.428 17729 2952 1 13 . 1 1 41 41 LEU N N 31 121.655 121.655 115.690 5.965 17729 2953 1 13 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.203 -0.161 17729 2954 1 13 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.887 0.360 17729 2955 1 13 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.105 0.555 17729 2956 1 13 . 1 1 41 41 LEU H H 31 7.754 7.754 8.309 -0.555 17729 2957 1 13 . 1 1 42 42 ASN N N 32 116.379 116.379 117.315 -0.936 17729 2958 1 13 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.617 0.129 17729 2959 1 13 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.064 -1.012 17729 2960 1 13 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.262 -0.025 17729 2961 1 13 . 1 1 42 42 ASN H H 32 7.475 7.475 7.852 -0.377 17729 2962 1 13 . 1 1 43 43 GLY N N 33 106.130 106.130 107.146 -1.016 17729 2963 1 13 . 1 1 43 43 GLY CA C 33 45.811 45.811 45.092 0.719 17729 2964 1 13 . 1 1 43 43 GLY H H 33 7.674 7.674 7.871 -0.197 17729 2965 1 13 . 1 1 44 44 MET N N 34 118.621 118.621 116.595 2.026 17729 2966 1 13 . 1 1 44 44 MET HA H 34 4.527 4.527 4.938 -0.411 17729 2967 1 13 . 1 1 44 44 MET CA C 34 55.077 55.077 53.747 1.330 17729 2968 1 13 . 1 1 44 44 MET CB C 34 32.646 32.646 35.895 -3.248 17729 2969 1 13 . 1 1 44 44 MET H H 34 7.731 7.731 7.316 0.415 17729 2970 1 13 . 1 1 45 45 LYS N N 35 117.415 117.415 120.340 -2.925 17729 2971 1 13 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.663 0.010 17729 2972 1 13 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.537 -1.420 17729 2973 1 13 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.637 1.200 17729 2974 1 13 . 1 1 45 45 LYS H H 35 8.594 8.594 8.378 0.216 17729 2975 1 13 . 1 1 46 46 LYS N N 36 122.938 122.938 120.701 2.237 17729 2976 1 13 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.063 0.753 17729 2977 1 13 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.774 2.545 17729 2978 1 13 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.486 0.747 17729 2979 1 13 . 1 1 46 46 LYS H H 36 9.050 9.050 8.790 0.260 17729 2980 1 13 . 1 1 47 47 GLU N N 37 114.163 114.163 119.580 -5.417 17729 2981 1 13 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.025 0.024 17729 2982 1 13 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.072 0.666 17729 2983 1 13 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.567 -0.037 17729 2984 1 13 . 1 1 47 47 GLU H H 37 9.129 9.129 8.606 0.523 17729 2985 1 13 . 1 1 48 48 ASP N N 38 119.868 119.868 119.014 0.854 17729 2986 1 13 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.475 -0.273 17729 2987 1 13 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.100 -0.200 17729 2988 1 13 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.519 -1.339 17729 2989 1 13 . 1 1 48 48 ASP H H 38 7.829 7.829 7.790 0.039 17729 2990 1 13 . 1 1 49 49 PHE N N 39 116.115 116.115 113.023 3.092 17729 2991 1 13 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.960 -0.215 17729 2992 1 13 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.018 2.446 17729 2993 1 13 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.645 1.751 17729 2994 1 13 . 1 1 49 49 PHE H H 39 7.909 7.909 6.904 1.005 17729 2995 1 13 . 1 1 50 50 LEU N N 40 122.224 122.224 125.615 -3.391 17729 2996 1 13 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.370 -0.474 17729 2997 1 13 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.084 2.113 17729 2998 1 13 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.101 1.489 17729 2999 1 13 . 1 1 50 50 LEU H H 40 6.974 6.974 7.286 -0.312 17729 3000 1 13 . 1 1 51 51 VAL N N 41 127.077 127.077 123.855 3.222 17729 3001 1 13 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.562 -0.700 17729 3002 1 13 . 1 1 51 51 VAL CA C 41 61.739 61.739 59.950 1.789 17729 3003 1 13 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.837 -1.504 17729 3004 1 13 . 1 1 51 51 VAL H H 41 8.648 8.648 8.415 0.233 17729 3005 1 13 . 1 1 52 52 LYS N N 42 123.896 123.896 121.327 2.569 17729 3006 1 13 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.554 -0.167 17729 3007 1 13 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.459 0.882 17729 3008 1 13 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.915 -1.102 17729 3009 1 13 . 1 1 52 52 LYS H H 42 8.077 8.077 7.671 0.406 17729 3010 1 13 . 1 1 53 53 ASP N N 43 122.944 122.944 118.951 3.993 17729 3011 1 13 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.477 0.057 17729 3012 1 13 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.777 -2.450 17729 3013 1 13 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.296 -0.158 17729 3014 1 13 . 1 1 53 53 ASP H H 43 8.332 8.332 8.356 -0.024 17729 3015 1 13 . 1 1 54 54 THR N N 44 113.734 113.734 108.413 5.321 17729 3016 1 13 . 1 1 54 54 THR HA H 44 4.184 4.184 4.394 -0.210 17729 3017 1 13 . 1 1 54 54 THR CA C 44 61.564 61.564 60.846 0.718 17729 3018 1 13 . 1 1 54 54 THR CB C 44 69.719 69.719 71.097 -1.378 17729 3019 1 13 . 1 1 54 54 THR H H 44 7.950 7.950 7.422 0.528 17729 3020 1 13 . 1 1 55 55 GLU N N 45 122.650 122.650 117.231 5.419 17729 3021 1 13 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.872 0.291 17729 3022 1 13 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.411 -0.984 17729 3023 1 13 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.091 2.086 17729 3024 1 13 . 1 1 55 55 GLU H H 45 8.289 8.289 8.795 -0.506 17729 3025 1 13 . 1 1 56 56 GLU N N 46 121.892 121.892 118.729 3.163 17729 3026 1 13 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.422 -0.277 17729 3027 1 13 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.983 0.372 17729 3028 1 13 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.407 0.035 17729 3029 1 13 . 1 1 56 56 GLU H H 46 8.192 8.192 8.185 0.007 17729 3030 1 14 . 1 1 7 7 HIS N N -3 120.845 120.845 110.000 10.845 17729 3031 1 14 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.355 0.177 17729 3032 1 14 . 1 1 7 7 HIS CA C -3 55.523 55.523 57.008 -1.485 17729 3033 1 14 . 1 1 7 7 HIS CB C -3 29.612 29.612 27.115 2.497 17729 3034 1 14 . 1 1 7 7 HIS H H -3 8.599 8.599 8.613 -0.014 17729 3035 1 14 . 1 1 8 8 SER N N -2 117.754 117.754 114.071 3.683 17729 3036 1 14 . 1 1 8 8 SER HA H -2 4.295 4.295 4.419 -0.124 17729 3037 1 14 . 1 1 8 8 SER CA C -2 58.301 58.301 60.010 -1.709 17729 3038 1 14 . 1 1 8 8 SER CB C -2 63.759 63.759 64.333 -0.574 17729 3039 1 14 . 1 1 8 8 SER H H -2 8.407 8.407 7.479 0.928 17729 3040 1 14 . 1 1 9 9 MET N N -1 122.201 122.201 119.443 2.758 17729 3041 1 14 . 1 1 9 9 MET HA H -1 4.371 4.371 4.077 0.294 17729 3042 1 14 . 1 1 9 9 MET CA C -1 55.513 55.513 56.751 -1.238 17729 3043 1 14 . 1 1 9 9 MET CB C -1 32.610 32.610 31.247 1.363 17729 3044 1 14 . 1 1 9 9 MET H H -1 8.467 8.467 8.148 0.319 17729 3045 1 14 . 1 1 10 10 GLY N N 0 109.518 109.518 110.060 -0.542 17729 3046 1 14 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.054 0.313 17729 3047 1 14 . 1 1 10 10 GLY H H 0 8.303 8.303 8.313 -0.010 17729 3048 1 14 . 1 1 11 11 ASN N N 1 118.803 118.803 120.640 -1.837 17729 3049 1 14 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.871 -0.265 17729 3050 1 14 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.410 -0.154 17729 3051 1 14 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.382 -1.488 17729 3052 1 14 . 1 1 11 11 ASN H H 1 8.275 8.275 8.375 -0.100 17729 3053 1 14 . 1 1 12 12 SER N N 2 115.840 115.840 119.304 -3.464 17729 3054 1 14 . 1 1 12 12 SER HA H 2 4.310 4.310 4.635 -0.325 17729 3055 1 14 . 1 1 12 12 SER CA C 2 58.559 58.559 57.883 0.676 17729 3056 1 14 . 1 1 12 12 SER CB C 2 63.659 63.659 64.264 -0.605 17729 3057 1 14 . 1 1 12 12 SER H H 2 8.224 8.224 8.532 -0.308 17729 3058 1 14 . 1 1 13 13 SER N N 3 117.557 117.557 115.609 1.948 17729 3059 1 14 . 1 1 13 13 SER HA H 3 4.304 4.304 4.599 -0.295 17729 3060 1 14 . 1 1 13 13 SER CA C 3 58.541 58.541 58.801 -0.260 17729 3061 1 14 . 1 1 13 13 SER CB C 3 63.661 63.661 64.010 -0.349 17729 3062 1 14 . 1 1 13 13 SER H H 3 8.228 8.228 8.519 -0.291 17729 3063 1 14 . 1 1 14 14 LYS N N 4 122.301 122.301 121.296 1.005 17729 3064 1 14 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.508 -0.327 17729 3065 1 14 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.085 1.398 17729 3066 1 14 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.868 -3.086 17729 3067 1 14 . 1 1 14 14 LYS H H 4 8.192 8.192 7.454 0.738 17729 3068 1 14 . 1 1 15 15 GLY N N 5 109.122 109.122 109.808 -0.686 17729 3069 1 14 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.824 -0.281 17729 3070 1 14 . 1 1 15 15 GLY H H 5 8.275 8.275 8.432 -0.157 17729 3071 1 14 . 1 1 16 16 VAL N N 6 117.135 117.135 125.826 -8.691 17729 3072 1 14 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.179 0.236 17729 3073 1 14 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.849 0.924 17729 3074 1 14 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.471 -0.641 17729 3075 1 14 . 1 1 16 16 VAL H H 6 7.522 7.522 7.658 -0.136 17729 3076 1 14 . 1 1 17 17 TYR N N 7 120.317 120.317 123.310 -2.993 17729 3077 1 14 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.199 -0.818 17729 3078 1 14 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.177 1.315 17729 3079 1 14 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.168 -1.037 17729 3080 1 14 . 1 1 17 17 TYR H H 7 7.929 7.929 8.368 -0.439 17729 3081 1 14 . 1 1 18 18 TYR N N 8 117.105 117.105 119.492 -2.387 17729 3082 1 14 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.054 0.272 17729 3083 1 14 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.711 -1.820 17729 3084 1 14 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.391 0.907 17729 3085 1 14 . 1 1 18 18 TYR H H 8 8.646 8.646 9.440 -0.794 17729 3086 1 14 . 1 1 19 19 ARG N N 9 122.698 122.698 126.107 -3.409 17729 3087 1 14 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.261 0.288 17729 3088 1 14 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.381 0.416 17729 3089 1 14 . 1 1 19 19 ARG CB C 9 35.578 35.578 33.835 1.743 17729 3090 1 14 . 1 1 19 19 ARG H H 9 9.373 9.373 8.917 0.456 17729 3091 1 14 . 1 1 20 20 ASN N N 10 122.244 122.244 123.730 -1.486 17729 3092 1 14 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.691 0.261 17729 3093 1 14 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.206 -1.242 17729 3094 1 14 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.710 -2.155 17729 3095 1 14 . 1 1 20 20 ASN H H 10 7.651 7.651 7.763 -0.112 17729 3096 1 14 . 1 1 21 21 GLU N N 11 118.795 118.795 119.676 -0.881 17729 3097 1 14 . 1 1 21 21 GLU HA H 11 3.922 3.922 4.035 -0.113 17729 3098 1 14 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.066 -0.280 17729 3099 1 14 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.524 0.471 17729 3100 1 14 . 1 1 21 21 GLU H H 11 8.889 8.889 8.689 0.200 17729 3101 1 14 . 1 1 22 22 GLU N N 12 116.576 116.576 118.541 -1.965 17729 3102 1 14 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.070 0.052 17729 3103 1 14 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.509 -0.279 17729 3104 1 14 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.884 -0.495 17729 3105 1 14 . 1 1 22 22 GLU H H 12 7.280 7.280 8.368 -1.088 17729 3106 1 14 . 1 1 23 23 GLY N N 13 106.901 106.901 106.795 0.106 17729 3107 1 14 . 1 1 23 23 GLY CA C 13 45.135 45.135 44.923 0.212 17729 3108 1 14 . 1 1 23 23 GLY H H 13 7.732 7.732 7.702 0.030 17729 3109 1 14 . 1 1 24 24 GLN N N 14 121.137 121.137 119.491 1.646 17729 3110 1 14 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.360 -0.234 17729 3111 1 14 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.888 0.221 17729 3112 1 14 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.996 -0.901 17729 3113 1 14 . 1 1 24 24 GLN H H 14 7.737 7.737 7.866 -0.129 17729 3114 1 14 . 1 1 25 25 THR N N 15 109.710 109.710 111.122 -1.412 17729 3115 1 14 . 1 1 25 25 THR HA H 15 5.829 5.829 5.722 0.107 17729 3116 1 14 . 1 1 25 25 THR CA C 15 60.280 60.280 60.569 -0.289 17729 3117 1 14 . 1 1 25 25 THR CB C 15 73.126 73.126 70.932 2.194 17729 3118 1 14 . 1 1 25 25 THR H H 15 8.351 8.351 8.336 0.015 17729 3119 1 14 . 1 1 26 26 TRP N N 16 122.132 122.132 126.365 -4.233 17729 3120 1 14 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.247 0.028 17729 3121 1 14 . 1 1 26 26 TRP CA C 16 56.638 56.638 55.439 1.199 17729 3122 1 14 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.105 1.161 17729 3123 1 14 . 1 1 26 26 TRP H H 16 9.480 9.480 9.593 -0.113 17729 3124 1 14 . 1 1 27 27 SER N N 17 124.023 124.023 125.309 -1.286 17729 3125 1 14 . 1 1 27 27 SER HA H 17 4.231 4.231 4.313 -0.082 17729 3126 1 14 . 1 1 27 27 SER CA C 17 59.522 59.522 60.480 -0.959 17729 3127 1 14 . 1 1 27 27 SER CB C 17 64.161 64.161 63.366 0.795 17729 3128 1 14 . 1 1 27 27 SER H H 17 8.802 8.802 9.152 -0.350 17729 3129 1 14 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.108 0.120 17729 3130 1 14 . 1 1 29 29 VAL N N 19 117.282 117.282 119.133 -1.851 17729 3131 1 14 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.222 -0.423 17729 3132 1 14 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.489 -0.765 17729 3133 1 14 . 1 1 29 29 VAL CB C 19 34.256 34.256 32.874 1.382 17729 3134 1 14 . 1 1 29 29 VAL H H 19 6.540 6.540 7.434 -0.894 17729 3135 1 14 . 1 1 30 30 GLY N N 20 111.415 111.415 115.759 -4.344 17729 3136 1 14 . 1 1 30 30 GLY CA C 20 44.618 44.618 46.512 -1.894 17729 3137 1 14 . 1 1 30 30 GLY H H 20 8.348 8.348 8.488 -0.140 17729 3138 1 14 . 1 1 31 31 ARG N N 21 118.607 118.607 123.874 -5.267 17729 3139 1 14 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.635 -1.037 17729 3140 1 14 . 1 1 31 31 ARG CA C 21 57.420 57.420 54.952 2.468 17729 3141 1 14 . 1 1 31 31 ARG H H 21 6.840 6.840 8.777 -1.937 17729 3142 1 14 . 1 1 32 32 GLN N N 22 119.299 119.299 117.346 1.953 17729 3143 1 14 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.857 -1.155 17729 3144 1 14 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.338 0.442 17729 3145 1 14 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.411 -2.241 17729 3146 1 14 . 1 1 32 32 GLN H H 22 6.214 6.214 8.313 -2.099 17729 3147 1 14 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.258 0.129 17729 3148 1 14 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.697 -1.183 17729 3149 1 14 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.218 -0.035 17729 3150 1 14 . 1 1 34 34 ARG N N 24 123.469 123.469 118.090 5.379 17729 3151 1 14 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.911 -0.429 17729 3152 1 14 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.869 -0.005 17729 3153 1 14 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.949 -0.471 17729 3154 1 14 . 1 1 34 34 ARG H H 24 9.154 9.154 8.692 0.462 17729 3155 1 14 . 1 1 35 35 TRP N N 25 113.687 113.687 117.247 -3.560 17729 3156 1 14 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.403 -0.309 17729 3157 1 14 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.564 1.009 17729 3158 1 14 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.738 -0.713 17729 3159 1 14 . 1 1 35 35 TRP H H 25 7.813 7.813 7.986 -0.173 17729 3160 1 14 . 1 1 36 36 LEU N N 26 125.176 125.176 122.476 2.700 17729 3161 1 14 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.693 -0.409 17729 3162 1 14 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.583 -1.197 17729 3163 1 14 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.596 -0.288 17729 3164 1 14 . 1 1 36 36 LEU H H 26 5.622 5.622 6.586 -0.964 17729 3165 1 14 . 1 1 37 37 LYS N N 27 119.347 119.347 119.144 0.203 17729 3166 1 14 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.849 -0.383 17729 3167 1 14 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.540 0.137 17729 3168 1 14 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.237 -0.660 17729 3169 1 14 . 1 1 37 37 LYS H H 27 7.264 7.264 7.432 -0.168 17729 3170 1 14 . 1 1 38 38 GLU N N 28 116.166 116.166 118.873 -2.707 17729 3171 1 14 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.028 -0.290 17729 3172 1 14 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.839 0.306 17729 3173 1 14 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.039 0.141 17729 3174 1 14 . 1 1 38 38 GLU H H 28 8.355 8.355 7.695 0.660 17729 3175 1 14 . 1 1 39 39 ALA N N 29 122.540 122.540 121.106 1.434 17729 3176 1 14 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.113 0.074 17729 3177 1 14 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.658 0.706 17729 3178 1 14 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.468 0.037 17729 3179 1 14 . 1 1 39 39 ALA H H 29 7.220 7.220 8.291 -1.071 17729 3180 1 14 . 1 1 40 40 LEU N N 30 119.110 119.110 120.596 -1.486 17729 3181 1 14 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.572 -0.355 17729 3182 1 14 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.996 -0.744 17729 3183 1 14 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.628 -2.435 17729 3184 1 14 . 1 1 40 40 LEU H H 30 8.143 8.143 7.705 0.438 17729 3185 1 14 . 1 1 41 41 LEU N N 31 121.655 121.655 115.425 6.230 17729 3186 1 14 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.210 -0.168 17729 3187 1 14 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.867 0.380 17729 3188 1 14 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.144 0.516 17729 3189 1 14 . 1 1 41 41 LEU H H 31 7.754 7.754 8.234 -0.480 17729 3190 1 14 . 1 1 42 42 ASN N N 32 116.379 116.379 117.540 -1.161 17729 3191 1 14 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.598 0.148 17729 3192 1 14 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.062 -1.010 17729 3193 1 14 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.212 0.025 17729 3194 1 14 . 1 1 42 42 ASN H H 32 7.475 7.475 7.852 -0.377 17729 3195 1 14 . 1 1 43 43 GLY N N 33 106.130 106.130 107.339 -1.209 17729 3196 1 14 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.848 0.963 17729 3197 1 14 . 1 1 43 43 GLY H H 33 7.674 7.674 7.783 -0.109 17729 3198 1 14 . 1 1 44 44 MET N N 34 118.621 118.621 118.437 0.184 17729 3199 1 14 . 1 1 44 44 MET HA H 34 4.527 4.527 4.979 -0.452 17729 3200 1 14 . 1 1 44 44 MET CA C 34 55.077 55.077 54.760 0.317 17729 3201 1 14 . 1 1 44 44 MET CB C 34 32.646 32.646 35.499 -2.853 17729 3202 1 14 . 1 1 44 44 MET H H 34 7.731 7.731 7.449 0.282 17729 3203 1 14 . 1 1 45 45 LYS N N 35 117.415 117.415 120.908 -3.493 17729 3204 1 14 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.630 0.043 17729 3205 1 14 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.660 -1.543 17729 3206 1 14 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.745 1.092 17729 3207 1 14 . 1 1 45 45 LYS H H 35 8.594 8.594 8.507 0.087 17729 3208 1 14 . 1 1 46 46 LYS N N 36 122.938 122.938 121.117 1.821 17729 3209 1 14 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.014 0.802 17729 3210 1 14 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.750 2.569 17729 3211 1 14 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.391 0.842 17729 3212 1 14 . 1 1 46 46 LYS H H 36 9.050 9.050 8.839 0.211 17729 3213 1 14 . 1 1 47 47 GLU N N 37 114.163 114.163 118.199 -4.036 17729 3214 1 14 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.182 -0.133 17729 3215 1 14 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.634 1.104 17729 3216 1 14 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.496 0.034 17729 3217 1 14 . 1 1 47 47 GLU H H 37 9.129 9.129 8.722 0.407 17729 3218 1 14 . 1 1 48 48 ASP N N 38 119.868 119.868 119.521 0.347 17729 3219 1 14 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.256 -0.054 17729 3220 1 14 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.136 -0.236 17729 3221 1 14 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.203 -1.023 17729 3222 1 14 . 1 1 48 48 ASP H H 38 7.829 7.829 7.844 -0.015 17729 3223 1 14 . 1 1 49 49 PHE N N 39 116.115 116.115 113.901 2.214 17729 3224 1 14 . 1 1 49 49 PHE HA H 39 4.745 4.745 5.076 -0.331 17729 3225 1 14 . 1 1 49 49 PHE CA C 39 57.464 57.464 54.870 2.595 17729 3226 1 14 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.164 2.232 17729 3227 1 14 . 1 1 49 49 PHE H H 39 7.909 7.909 7.153 0.756 17729 3228 1 14 . 1 1 50 50 LEU N N 40 122.224 122.224 122.628 -0.404 17729 3229 1 14 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.286 -0.390 17729 3230 1 14 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.504 1.693 17729 3231 1 14 . 1 1 50 50 LEU CB C 40 43.590 43.590 43.127 0.463 17729 3232 1 14 . 1 1 50 50 LEU H H 40 6.974 6.974 7.376 -0.402 17729 3233 1 14 . 1 1 51 51 VAL N N 41 127.077 127.077 126.001 1.076 17729 3234 1 14 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.496 -0.634 17729 3235 1 14 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.085 1.654 17729 3236 1 14 . 1 1 51 51 VAL CB C 41 33.333 33.333 36.151 -2.818 17729 3237 1 14 . 1 1 51 51 VAL H H 41 8.648 8.648 8.945 -0.297 17729 3238 1 14 . 1 1 52 52 LYS N N 42 123.896 123.896 125.062 -1.166 17729 3239 1 14 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.613 -0.226 17729 3240 1 14 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.001 1.341 17729 3241 1 14 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.827 -1.014 17729 3242 1 14 . 1 1 52 52 LYS H H 42 8.077 8.077 8.433 -0.356 17729 3243 1 14 . 1 1 53 53 ASP N N 43 122.944 122.944 118.763 4.181 17729 3244 1 14 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.448 0.086 17729 3245 1 14 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.015 -1.688 17729 3246 1 14 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.398 -0.259 17729 3247 1 14 . 1 1 53 53 ASP H H 43 8.332 8.332 8.376 -0.044 17729 3248 1 14 . 1 1 54 54 THR N N 44 113.734 113.734 113.130 0.604 17729 3249 1 14 . 1 1 54 54 THR HA H 44 4.184 4.184 4.361 -0.177 17729 3250 1 14 . 1 1 54 54 THR CA C 44 61.564 61.564 61.579 -0.015 17729 3251 1 14 . 1 1 54 54 THR CB C 44 69.719 69.719 69.793 -0.074 17729 3252 1 14 . 1 1 54 54 THR H H 44 7.950 7.950 7.591 0.359 17729 3253 1 14 . 1 1 55 55 GLU N N 45 122.650 122.650 123.709 -1.059 17729 3254 1 14 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.951 0.212 17729 3255 1 14 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.241 -0.814 17729 3256 1 14 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.858 2.319 17729 3257 1 14 . 1 1 55 55 GLU H H 45 8.289 8.289 8.699 -0.410 17729 3258 1 14 . 1 1 56 56 GLU N N 46 121.892 121.892 119.488 2.404 17729 3259 1 14 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.427 -0.282 17729 3260 1 14 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.329 1.026 17729 3261 1 14 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.961 -0.519 17729 3262 1 14 . 1 1 56 56 GLU H H 46 8.192 8.192 8.296 -0.104 17729 3263 1 15 . 1 1 7 7 HIS N N -3 120.845 120.845 127.099 -6.254 17729 3264 1 15 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.594 -0.062 17729 3265 1 15 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.351 0.172 17729 3266 1 15 . 1 1 7 7 HIS CB C -3 29.612 29.612 31.346 -1.734 17729 3267 1 15 . 1 1 7 7 HIS H H -3 8.599 8.599 8.199 0.400 17729 3268 1 15 . 1 1 8 8 SER N N -2 117.754 117.754 120.419 -2.665 17729 3269 1 15 . 1 1 8 8 SER HA H -2 4.295 4.295 4.219 0.076 17729 3270 1 15 . 1 1 8 8 SER CA C -2 58.301 58.301 59.888 -1.587 17729 3271 1 15 . 1 1 8 8 SER CB C -2 63.759 63.759 63.566 0.193 17729 3272 1 15 . 1 1 8 8 SER H H -2 8.407 8.407 8.264 0.143 17729 3273 1 15 . 1 1 9 9 MET N N -1 122.201 122.201 115.513 6.688 17729 3274 1 15 . 1 1 9 9 MET HA H -1 4.371 4.371 4.641 -0.270 17729 3275 1 15 . 1 1 9 9 MET CA C -1 55.513 55.513 55.125 0.388 17729 3276 1 15 . 1 1 9 9 MET CB C -1 32.610 32.610 35.443 -2.833 17729 3277 1 15 . 1 1 9 9 MET H H -1 8.467 8.467 7.471 0.996 17729 3278 1 15 . 1 1 10 10 GLY N N 0 109.518 109.518 107.934 1.584 17729 3279 1 15 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.314 0.053 17729 3280 1 15 . 1 1 10 10 GLY H H 0 8.303 8.303 8.329 -0.026 17729 3281 1 15 . 1 1 11 11 ASN N N 1 118.803 118.803 120.043 -1.240 17729 3282 1 15 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.992 -0.386 17729 3283 1 15 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.010 0.246 17729 3284 1 15 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.008 -1.114 17729 3285 1 15 . 1 1 11 11 ASN H H 1 8.275 8.275 8.471 -0.196 17729 3286 1 15 . 1 1 12 12 SER N N 2 115.840 115.840 116.312 -0.472 17729 3287 1 15 . 1 1 12 12 SER HA H 2 4.310 4.310 4.659 -0.349 17729 3288 1 15 . 1 1 12 12 SER CA C 2 58.559 58.559 58.653 -0.094 17729 3289 1 15 . 1 1 12 12 SER CB C 2 63.659 63.659 63.201 0.458 17729 3290 1 15 . 1 1 12 12 SER H H 2 8.224 8.224 8.236 -0.012 17729 3291 1 15 . 1 1 13 13 SER N N 3 117.557 117.557 118.309 -0.752 17729 3292 1 15 . 1 1 13 13 SER HA H 3 4.304 4.304 4.237 0.068 17729 3293 1 15 . 1 1 13 13 SER CA C 3 58.541 58.541 58.446 0.095 17729 3294 1 15 . 1 1 13 13 SER CB C 3 63.661 63.661 63.456 0.205 17729 3295 1 15 . 1 1 13 13 SER H H 3 8.228 8.228 7.598 0.630 17729 3296 1 15 . 1 1 14 14 LYS N N 4 122.301 122.301 124.346 -2.045 17729 3297 1 15 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.113 0.068 17729 3298 1 15 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.420 0.063 17729 3299 1 15 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.405 0.377 17729 3300 1 15 . 1 1 14 14 LYS H H 4 8.192 8.192 8.308 -0.116 17729 3301 1 15 . 1 1 15 15 GLY N N 5 109.122 109.122 107.821 1.301 17729 3302 1 15 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.205 0.338 17729 3303 1 15 . 1 1 15 15 GLY H H 5 8.275 8.275 8.361 -0.086 17729 3304 1 15 . 1 1 16 16 VAL N N 6 117.135 117.135 121.135 -4.000 17729 3305 1 15 . 1 1 16 16 VAL HA H 6 4.415 4.415 3.809 0.606 17729 3306 1 15 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.564 1.209 17729 3307 1 15 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.136 -0.305 17729 3308 1 15 . 1 1 16 16 VAL H H 6 7.522 7.522 7.538 -0.017 17729 3309 1 15 . 1 1 17 17 TYR N N 7 120.317 120.317 116.381 3.936 17729 3310 1 15 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.250 -0.869 17729 3311 1 15 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.508 0.984 17729 3312 1 15 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.635 -1.504 17729 3313 1 15 . 1 1 17 17 TYR H H 7 7.929 7.929 8.545 -0.616 17729 3314 1 15 . 1 1 18 18 TYR N N 8 117.105 117.105 119.910 -2.805 17729 3315 1 15 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.273 0.053 17729 3316 1 15 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.682 -1.791 17729 3317 1 15 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.211 1.087 17729 3318 1 15 . 1 1 18 18 TYR H H 8 8.646 8.646 9.156 -0.510 17729 3319 1 15 . 1 1 19 19 ARG N N 9 122.698 122.698 123.686 -0.988 17729 3320 1 15 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.351 0.198 17729 3321 1 15 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.001 0.796 17729 3322 1 15 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.497 1.081 17729 3323 1 15 . 1 1 19 19 ARG H H 9 9.373 9.373 8.599 0.774 17729 3324 1 15 . 1 1 20 20 ASN N N 10 122.244 122.244 120.409 1.835 17729 3325 1 15 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.651 0.301 17729 3326 1 15 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.512 -1.548 17729 3327 1 15 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.650 -2.095 17729 3328 1 15 . 1 1 20 20 ASN H H 10 7.651 7.651 7.700 -0.049 17729 3329 1 15 . 1 1 21 21 GLU N N 11 118.795 118.795 119.890 -1.095 17729 3330 1 15 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.947 -0.025 17729 3331 1 15 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.605 0.181 17729 3332 1 15 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.615 0.380 17729 3333 1 15 . 1 1 21 21 GLU H H 11 8.889 8.889 8.654 0.235 17729 3334 1 15 . 1 1 22 22 GLU N N 12 116.576 116.576 119.038 -2.462 17729 3335 1 15 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.079 0.043 17729 3336 1 15 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.563 -0.334 17729 3337 1 15 . 1 1 22 22 GLU CB C 12 29.389 29.389 30.052 -0.663 17729 3338 1 15 . 1 1 22 22 GLU H H 12 7.280 7.280 8.279 -0.999 17729 3339 1 15 . 1 1 23 23 GLY N N 13 106.901 106.901 107.196 -0.295 17729 3340 1 15 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.104 0.031 17729 3341 1 15 . 1 1 23 23 GLY H H 13 7.732 7.732 7.583 0.149 17729 3342 1 15 . 1 1 24 24 GLN N N 14 121.137 121.137 119.471 1.666 17729 3343 1 15 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.367 -0.241 17729 3344 1 15 . 1 1 24 24 GLN CA C 14 56.109 56.109 56.557 -0.448 17729 3345 1 15 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.765 -0.670 17729 3346 1 15 . 1 1 24 24 GLN H H 14 7.737 7.737 7.820 -0.083 17729 3347 1 15 . 1 1 25 25 THR N N 15 109.710 109.710 111.388 -1.678 17729 3348 1 15 . 1 1 25 25 THR HA H 15 5.829 5.829 5.808 0.021 17729 3349 1 15 . 1 1 25 25 THR CA C 15 60.280 60.280 60.552 -0.272 17729 3350 1 15 . 1 1 25 25 THR CB C 15 73.126 73.126 70.757 2.369 17729 3351 1 15 . 1 1 25 25 THR H H 15 8.351 8.351 8.381 -0.030 17729 3352 1 15 . 1 1 26 26 TRP N N 16 122.132 122.132 128.167 -6.035 17729 3353 1 15 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.108 0.167 17729 3354 1 15 . 1 1 26 26 TRP CA C 16 56.638 56.638 55.898 0.741 17729 3355 1 15 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.752 0.514 17729 3356 1 15 . 1 1 26 26 TRP H H 16 9.480 9.480 9.170 0.310 17729 3357 1 15 . 1 1 27 27 SER N N 17 124.023 124.023 123.884 0.139 17729 3358 1 15 . 1 1 27 27 SER HA H 17 4.231 4.231 4.736 -0.505 17729 3359 1 15 . 1 1 27 27 SER CA C 17 59.522 59.522 59.974 -0.452 17729 3360 1 15 . 1 1 27 27 SER CB C 17 64.161 64.161 63.730 0.431 17729 3361 1 15 . 1 1 27 27 SER H H 17 8.802 8.802 9.068 -0.266 17729 3362 1 15 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.439 -0.211 17729 3363 1 15 . 1 1 29 29 VAL N N 19 117.282 117.282 115.910 1.372 17729 3364 1 15 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.471 -0.672 17729 3365 1 15 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.827 0.897 17729 3366 1 15 . 1 1 29 29 VAL CB C 19 34.256 34.256 32.248 2.008 17729 3367 1 15 . 1 1 29 29 VAL H H 19 6.540 6.540 7.271 -0.731 17729 3368 1 15 . 1 1 30 30 GLY N N 20 111.415 111.415 111.739 -0.324 17729 3369 1 15 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.754 -1.136 17729 3370 1 15 . 1 1 30 30 GLY H H 20 8.348 8.348 8.787 -0.439 17729 3371 1 15 . 1 1 31 31 ARG N N 21 118.607 118.607 120.835 -2.228 17729 3372 1 15 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.959 -0.361 17729 3373 1 15 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.321 0.099 17729 3374 1 15 . 1 1 31 31 ARG H H 21 6.840 6.840 8.261 -1.421 17729 3375 1 15 . 1 1 32 32 GLN N N 22 119.299 119.299 117.540 1.759 17729 3376 1 15 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.826 -1.124 17729 3377 1 15 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.838 -0.058 17729 3378 1 15 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.060 -2.890 17729 3379 1 15 . 1 1 32 32 GLN H H 22 6.214 6.214 8.139 -1.925 17729 3380 1 15 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.367 0.020 17729 3381 1 15 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.716 -1.202 17729 3382 1 15 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.508 -0.326 17729 3383 1 15 . 1 1 34 34 ARG N N 24 123.469 123.469 118.427 5.042 17729 3384 1 15 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.969 -0.487 17729 3385 1 15 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.628 0.236 17729 3386 1 15 . 1 1 34 34 ARG CB C 24 29.478 29.478 30.017 -0.539 17729 3387 1 15 . 1 1 34 34 ARG H H 24 9.154 9.154 8.486 0.668 17729 3388 1 15 . 1 1 35 35 TRP N N 25 113.687 113.687 117.892 -4.205 17729 3389 1 15 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.381 -0.287 17729 3390 1 15 . 1 1 35 35 TRP CA C 25 58.573 58.573 57.347 1.226 17729 3391 1 15 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.022 -0.997 17729 3392 1 15 . 1 1 35 35 TRP H H 25 7.813 7.813 7.994 -0.181 17729 3393 1 15 . 1 1 36 36 LEU N N 26 125.176 125.176 123.216 1.960 17729 3394 1 15 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.804 -0.520 17729 3395 1 15 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.891 -1.505 17729 3396 1 15 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.922 -0.614 17729 3397 1 15 . 1 1 36 36 LEU H H 26 5.622 5.622 6.805 -1.183 17729 3398 1 15 . 1 1 37 37 LYS N N 27 119.347 119.347 117.106 2.241 17729 3399 1 15 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.970 -0.504 17729 3400 1 15 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.150 0.527 17729 3401 1 15 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.677 -0.100 17729 3402 1 15 . 1 1 37 37 LYS H H 27 7.264 7.264 7.378 -0.114 17729 3403 1 15 . 1 1 38 38 GLU N N 28 116.166 116.166 120.459 -4.293 17729 3404 1 15 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.056 -0.318 17729 3405 1 15 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.041 0.104 17729 3406 1 15 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.081 0.099 17729 3407 1 15 . 1 1 38 38 GLU H H 28 8.355 8.355 7.572 0.783 17729 3408 1 15 . 1 1 39 39 ALA N N 29 122.540 122.540 120.572 1.968 17729 3409 1 15 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.133 0.054 17729 3410 1 15 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.650 0.714 17729 3411 1 15 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.576 -0.071 17729 3412 1 15 . 1 1 39 39 ALA H H 29 7.220 7.220 7.850 -0.630 17729 3413 1 15 . 1 1 40 40 LEU N N 30 119.110 119.110 120.635 -1.525 17729 3414 1 15 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.576 -0.359 17729 3415 1 15 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.618 -0.366 17729 3416 1 15 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.580 -2.387 17729 3417 1 15 . 1 1 40 40 LEU H H 30 8.143 8.143 7.704 0.439 17729 3418 1 15 . 1 1 41 41 LEU N N 31 121.655 121.655 116.064 5.591 17729 3419 1 15 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.162 -0.120 17729 3420 1 15 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.066 0.181 17729 3421 1 15 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.241 0.419 17729 3422 1 15 . 1 1 41 41 LEU H H 31 7.754 7.754 8.244 -0.490 17729 3423 1 15 . 1 1 42 42 ASN N N 32 116.379 116.379 117.081 -0.702 17729 3424 1 15 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.620 0.126 17729 3425 1 15 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.102 -1.050 17729 3426 1 15 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.246 -0.009 17729 3427 1 15 . 1 1 42 42 ASN H H 32 7.475 7.475 7.844 -0.369 17729 3428 1 15 . 1 1 43 43 GLY N N 33 106.130 106.130 107.453 -1.323 17729 3429 1 15 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.984 0.827 17729 3430 1 15 . 1 1 43 43 GLY H H 33 7.674 7.674 7.908 -0.234 17729 3431 1 15 . 1 1 44 44 MET N N 34 118.621 118.621 118.552 0.069 17729 3432 1 15 . 1 1 44 44 MET HA H 34 4.527 4.527 4.979 -0.452 17729 3433 1 15 . 1 1 44 44 MET CA C 34 55.077 55.077 54.267 0.810 17729 3434 1 15 . 1 1 44 44 MET CB C 34 32.646 32.646 35.042 -2.396 17729 3435 1 15 . 1 1 44 44 MET H H 34 7.731 7.731 7.422 0.309 17729 3436 1 15 . 1 1 45 45 LYS N N 35 117.415 117.415 122.139 -4.724 17729 3437 1 15 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.392 0.281 17729 3438 1 15 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.577 -2.460 17729 3439 1 15 . 1 1 45 45 LYS CB C 35 34.837 34.837 32.936 1.901 17729 3440 1 15 . 1 1 45 45 LYS H H 35 8.594 8.594 8.629 -0.035 17729 3441 1 15 . 1 1 46 46 LYS N N 36 122.938 122.938 122.769 0.169 17729 3442 1 15 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.247 0.569 17729 3443 1 15 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.568 2.751 17729 3444 1 15 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.302 0.932 17729 3445 1 15 . 1 1 46 46 LYS H H 36 9.050 9.050 8.723 0.327 17729 3446 1 15 . 1 1 47 47 GLU N N 37 114.163 114.163 119.342 -5.179 17729 3447 1 15 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.219 -0.170 17729 3448 1 15 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.423 0.315 17729 3449 1 15 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.733 -0.203 17729 3450 1 15 . 1 1 47 47 GLU H H 37 9.129 9.129 8.602 0.527 17729 3451 1 15 . 1 1 48 48 ASP N N 38 119.868 119.868 119.602 0.266 17729 3452 1 15 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.614 -0.412 17729 3453 1 15 . 1 1 48 48 ASP CA C 38 56.900 56.900 56.998 -0.098 17729 3454 1 15 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.392 -1.212 17729 3455 1 15 . 1 1 48 48 ASP H H 38 7.829 7.829 7.719 0.110 17729 3456 1 15 . 1 1 49 49 PHE N N 39 116.115 116.115 113.644 2.471 17729 3457 1 15 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.913 -0.168 17729 3458 1 15 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.234 2.230 17729 3459 1 15 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.865 2.531 17729 3460 1 15 . 1 1 49 49 PHE H H 39 7.909 7.909 7.188 0.721 17729 3461 1 15 . 1 1 50 50 LEU N N 40 122.224 122.224 123.540 -1.316 17729 3462 1 15 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.424 -0.528 17729 3463 1 15 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.851 1.346 17729 3464 1 15 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.348 1.242 17729 3465 1 15 . 1 1 50 50 LEU H H 40 6.974 6.974 7.446 -0.472 17729 3466 1 15 . 1 1 51 51 VAL N N 41 127.077 127.077 125.807 1.270 17729 3467 1 15 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.342 -0.480 17729 3468 1 15 . 1 1 51 51 VAL CA C 41 61.739 61.739 58.911 2.828 17729 3469 1 15 . 1 1 51 51 VAL CB C 41 33.333 33.333 35.645 -2.312 17729 3470 1 15 . 1 1 51 51 VAL H H 41 8.648 8.648 8.980 -0.332 17729 3471 1 15 . 1 1 52 52 LYS N N 42 123.896 123.896 122.742 1.154 17729 3472 1 15 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.258 0.129 17729 3473 1 15 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.129 1.212 17729 3474 1 15 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.904 -1.091 17729 3475 1 15 . 1 1 52 52 LYS H H 42 8.077 8.077 8.461 -0.384 17729 3476 1 15 . 1 1 53 53 ASP N N 43 122.944 122.944 119.579 3.365 17729 3477 1 15 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.405 0.129 17729 3478 1 15 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.562 -2.235 17729 3479 1 15 . 1 1 53 53 ASP CB C 43 41.138 41.138 40.983 0.155 17729 3480 1 15 . 1 1 53 53 ASP H H 43 8.332 8.332 8.082 0.250 17729 3481 1 15 . 1 1 54 54 THR N N 44 113.734 113.734 112.892 0.842 17729 3482 1 15 . 1 1 54 54 THR HA H 44 4.184 4.184 4.348 -0.164 17729 3483 1 15 . 1 1 54 54 THR CA C 44 61.564 61.564 61.859 -0.295 17729 3484 1 15 . 1 1 54 54 THR CB C 44 69.719 69.719 69.293 0.426 17729 3485 1 15 . 1 1 54 54 THR H H 44 7.950 7.950 7.557 0.393 17729 3486 1 15 . 1 1 55 55 GLU N N 45 122.650 122.650 122.043 0.607 17729 3487 1 15 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.902 0.261 17729 3488 1 15 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.159 -0.732 17729 3489 1 15 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.962 2.215 17729 3490 1 15 . 1 1 55 55 GLU H H 45 8.289 8.289 8.873 -0.584 17729 3491 1 15 . 1 1 56 56 GLU N N 46 121.892 121.892 118.328 3.564 17729 3492 1 15 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.470 -0.325 17729 3493 1 15 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.788 0.567 17729 3494 1 15 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.544 -0.102 17729 3495 1 15 . 1 1 56 56 GLU H H 46 8.192 8.192 8.190 0.002 17729 3496 1 16 . 1 1 7 7 HIS N N -3 120.845 120.845 124.189 -3.344 17729 3497 1 16 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.667 -0.135 17729 3498 1 16 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.584 -0.061 17729 3499 1 16 . 1 1 7 7 HIS CB C -3 29.612 29.612 33.090 -3.478 17729 3500 1 16 . 1 1 7 7 HIS H H -3 8.599 8.599 8.246 0.353 17729 3501 1 16 . 1 1 8 8 SER N N -2 117.754 117.754 121.926 -4.172 17729 3502 1 16 . 1 1 8 8 SER HA H -2 4.295 4.295 4.179 0.116 17729 3503 1 16 . 1 1 8 8 SER CA C -2 58.301 58.301 59.845 -1.544 17729 3504 1 16 . 1 1 8 8 SER CB C -2 63.759 63.759 63.556 0.203 17729 3505 1 16 . 1 1 8 8 SER H H -2 8.407 8.407 8.325 0.082 17729 3506 1 16 . 1 1 9 9 MET N N -1 122.201 122.201 118.800 3.401 17729 3507 1 16 . 1 1 9 9 MET HA H -1 4.371 4.371 4.723 -0.352 17729 3508 1 16 . 1 1 9 9 MET CA C -1 55.513 55.513 54.623 0.890 17729 3509 1 16 . 1 1 9 9 MET CB C -1 32.610 32.610 33.506 -0.896 17729 3510 1 16 . 1 1 9 9 MET H H -1 8.467 8.467 7.248 1.219 17729 3511 1 16 . 1 1 10 10 GLY N N 0 109.518 109.518 107.825 1.693 17729 3512 1 16 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.829 0.538 17729 3513 1 16 . 1 1 10 10 GLY H H 0 8.303 8.303 8.461 -0.158 17729 3514 1 16 . 1 1 11 11 ASN N N 1 118.803 118.803 115.856 2.947 17729 3515 1 16 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.742 -0.136 17729 3516 1 16 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.887 0.369 17729 3517 1 16 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.231 -0.337 17729 3518 1 16 . 1 1 11 11 ASN H H 1 8.275 8.275 8.657 -0.382 17729 3519 1 16 . 1 1 12 12 SER N N 2 115.840 115.840 115.355 0.485 17729 3520 1 16 . 1 1 12 12 SER HA H 2 4.310 4.310 4.341 -0.031 17729 3521 1 16 . 1 1 12 12 SER CA C 2 58.559 58.559 58.974 -0.415 17729 3522 1 16 . 1 1 12 12 SER CB C 2 63.659 63.659 63.220 0.439 17729 3523 1 16 . 1 1 12 12 SER H H 2 8.224 8.224 8.119 0.105 17729 3524 1 16 . 1 1 13 13 SER N N 3 117.557 117.557 117.231 0.326 17729 3525 1 16 . 1 1 13 13 SER HA H 3 4.304 4.304 4.227 0.077 17729 3526 1 16 . 1 1 13 13 SER CA C 3 58.541 58.541 58.932 -0.391 17729 3527 1 16 . 1 1 13 13 SER CB C 3 63.661 63.661 63.560 0.101 17729 3528 1 16 . 1 1 13 13 SER H H 3 8.228 8.228 7.659 0.569 17729 3529 1 16 . 1 1 14 14 LYS N N 4 122.301 122.301 124.326 -2.025 17729 3530 1 16 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.096 0.085 17729 3531 1 16 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.909 -0.426 17729 3532 1 16 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.638 0.144 17729 3533 1 16 . 1 1 14 14 LYS H H 4 8.192 8.192 8.272 -0.080 17729 3534 1 16 . 1 1 15 15 GLY N N 5 109.122 109.122 106.834 2.288 17729 3535 1 16 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.101 0.442 17729 3536 1 16 . 1 1 15 15 GLY H H 5 8.275 8.275 8.268 0.007 17729 3537 1 16 . 1 1 16 16 VAL N N 6 117.135 117.135 119.410 -2.275 17729 3538 1 16 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.178 0.237 17729 3539 1 16 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.172 1.601 17729 3540 1 16 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.203 -0.373 17729 3541 1 16 . 1 1 16 16 VAL H H 6 7.522 7.522 7.575 -0.053 17729 3542 1 16 . 1 1 17 17 TYR N N 7 120.317 120.317 116.624 3.693 17729 3543 1 16 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.616 -1.235 17729 3544 1 16 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.373 1.119 17729 3545 1 16 . 1 1 17 17 TYR CB C 7 39.131 39.131 42.667 -3.536 17729 3546 1 16 . 1 1 17 17 TYR H H 7 7.929 7.929 8.752 -0.823 17729 3547 1 16 . 1 1 18 18 TYR N N 8 117.105 117.105 118.692 -1.587 17729 3548 1 16 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.065 0.261 17729 3549 1 16 . 1 1 18 18 TYR CA C 8 56.891 56.891 57.788 -0.897 17729 3550 1 16 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.522 0.776 17729 3551 1 16 . 1 1 18 18 TYR H H 8 8.646 8.646 9.170 -0.524 17729 3552 1 16 . 1 1 19 19 ARG N N 9 122.698 122.698 126.195 -3.497 17729 3553 1 16 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.169 0.380 17729 3554 1 16 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.411 0.386 17729 3555 1 16 . 1 1 19 19 ARG CB C 9 35.578 35.578 32.915 2.663 17729 3556 1 16 . 1 1 19 19 ARG H H 9 9.373 9.373 8.319 1.054 17729 3557 1 16 . 1 1 20 20 ASN N N 10 122.244 122.244 124.608 -2.364 17729 3558 1 16 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.728 0.224 17729 3559 1 16 . 1 1 20 20 ASN CA C 10 49.964 49.964 50.876 -0.912 17729 3560 1 16 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.834 -2.279 17729 3561 1 16 . 1 1 20 20 ASN H H 10 7.651 7.651 7.742 -0.091 17729 3562 1 16 . 1 1 21 21 GLU N N 11 118.795 118.795 119.259 -0.464 17729 3563 1 16 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.933 -0.011 17729 3564 1 16 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.784 0.002 17729 3565 1 16 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.551 0.444 17729 3566 1 16 . 1 1 21 21 GLU H H 11 8.889 8.889 8.638 0.251 17729 3567 1 16 . 1 1 22 22 GLU N N 12 116.576 116.576 118.889 -2.313 17729 3568 1 16 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.086 0.036 17729 3569 1 16 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.469 -0.239 17729 3570 1 16 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.960 -0.571 17729 3571 1 16 . 1 1 22 22 GLU H H 12 7.280 7.280 8.368 -1.088 17729 3572 1 16 . 1 1 23 23 GLY N N 13 106.901 106.901 107.180 -0.279 17729 3573 1 16 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.153 -0.018 17729 3574 1 16 . 1 1 23 23 GLY H H 13 7.732 7.732 7.600 0.132 17729 3575 1 16 . 1 1 24 24 GLN N N 14 121.137 121.137 119.336 1.801 17729 3576 1 16 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.277 -0.151 17729 3577 1 16 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.678 0.431 17729 3578 1 16 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.154 -1.059 17729 3579 1 16 . 1 1 24 24 GLN H H 14 7.737 7.737 7.810 -0.073 17729 3580 1 16 . 1 1 25 25 THR N N 15 109.710 109.710 112.104 -2.394 17729 3581 1 16 . 1 1 25 25 THR HA H 15 5.829 5.829 5.625 0.204 17729 3582 1 16 . 1 1 25 25 THR CA C 15 60.280 60.280 59.617 0.663 17729 3583 1 16 . 1 1 25 25 THR CB C 15 73.126 73.126 70.613 2.513 17729 3584 1 16 . 1 1 25 25 THR H H 15 8.351 8.351 8.281 0.070 17729 3585 1 16 . 1 1 26 26 TRP N N 16 122.132 122.132 128.087 -5.955 17729 3586 1 16 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.193 0.082 17729 3587 1 16 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.195 0.443 17729 3588 1 16 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.649 0.616 17729 3589 1 16 . 1 1 26 26 TRP H H 16 9.480 9.480 9.042 0.438 17729 3590 1 16 . 1 1 27 27 SER N N 17 124.023 124.023 122.672 1.351 17729 3591 1 16 . 1 1 27 27 SER HA H 17 4.231 4.231 4.660 -0.429 17729 3592 1 16 . 1 1 27 27 SER CA C 17 59.522 59.522 60.197 -0.675 17729 3593 1 16 . 1 1 27 27 SER CB C 17 64.161 64.161 63.826 0.335 17729 3594 1 16 . 1 1 27 27 SER H H 17 8.802 8.802 8.982 -0.180 17729 3595 1 16 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.145 0.083 17729 3596 1 16 . 1 1 29 29 VAL N N 19 117.282 117.282 119.227 -1.945 17729 3597 1 16 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.358 -0.559 17729 3598 1 16 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.150 -0.426 17729 3599 1 16 . 1 1 29 29 VAL CB C 19 34.256 34.256 34.432 -0.176 17729 3600 1 16 . 1 1 29 29 VAL H H 19 6.540 6.540 7.370 -0.830 17729 3601 1 16 . 1 1 30 30 GLY N N 20 111.415 111.415 112.313 -0.898 17729 3602 1 16 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.841 -0.223 17729 3603 1 16 . 1 1 30 30 GLY H H 20 8.348 8.348 8.678 -0.330 17729 3604 1 16 . 1 1 31 31 ARG N N 21 118.607 118.607 120.504 -1.897 17729 3605 1 16 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.918 -0.320 17729 3606 1 16 . 1 1 31 31 ARG CA C 21 57.420 57.420 56.895 0.525 17729 3607 1 16 . 1 1 31 31 ARG H H 21 6.840 6.840 8.470 -1.630 17729 3608 1 16 . 1 1 32 32 GLN N N 22 119.299 119.299 119.763 -0.464 17729 3609 1 16 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.731 -1.029 17729 3610 1 16 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.603 0.177 17729 3611 1 16 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.817 -3.647 17729 3612 1 16 . 1 1 32 32 GLN H H 22 6.214 6.214 8.189 -1.975 17729 3613 1 16 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.321 0.066 17729 3614 1 16 . 1 1 33 33 PRO CA C 23 60.514 60.514 62.095 -1.581 17729 3615 1 16 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.206 -0.024 17729 3616 1 16 . 1 1 34 34 ARG N N 24 123.469 123.469 121.807 1.662 17729 3617 1 16 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.816 -0.334 17729 3618 1 16 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.016 0.848 17729 3619 1 16 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.263 0.215 17729 3620 1 16 . 1 1 34 34 ARG H H 24 9.154 9.154 8.623 0.531 17729 3621 1 16 . 1 1 35 35 TRP N N 25 113.687 113.687 116.451 -2.764 17729 3622 1 16 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.615 -0.521 17729 3623 1 16 . 1 1 35 35 TRP CA C 25 58.573 58.573 55.723 2.850 17729 3624 1 16 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.461 -1.436 17729 3625 1 16 . 1 1 35 35 TRP H H 25 7.813 7.813 6.985 0.828 17729 3626 1 16 . 1 1 36 36 LEU N N 26 125.176 125.176 124.245 0.931 17729 3627 1 16 . 1 1 36 36 LEU HA H 26 3.284 3.284 4.058 -0.774 17729 3628 1 16 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.759 -1.373 17729 3629 1 16 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.179 -0.871 17729 3630 1 16 . 1 1 36 36 LEU H H 26 5.622 5.622 7.624 -2.002 17729 3631 1 16 . 1 1 37 37 LYS N N 27 119.347 119.347 117.311 2.036 17729 3632 1 16 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.970 -0.504 17729 3633 1 16 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.281 0.396 17729 3634 1 16 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.636 -0.059 17729 3635 1 16 . 1 1 37 37 LYS H H 27 7.264 7.264 7.546 -0.282 17729 3636 1 16 . 1 1 38 38 GLU N N 28 116.166 116.166 120.009 -3.843 17729 3637 1 16 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.060 -0.322 17729 3638 1 16 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.077 0.069 17729 3639 1 16 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.908 0.272 17729 3640 1 16 . 1 1 38 38 GLU H H 28 8.355 8.355 8.100 0.255 17729 3641 1 16 . 1 1 39 39 ALA N N 29 122.540 122.540 120.669 1.871 17729 3642 1 16 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.168 0.019 17729 3643 1 16 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.536 0.828 17729 3644 1 16 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.564 -0.059 17729 3645 1 16 . 1 1 39 39 ALA H H 29 7.220 7.220 7.481 -0.261 17729 3646 1 16 . 1 1 40 40 LEU N N 30 119.110 119.110 120.928 -1.818 17729 3647 1 16 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.341 -0.124 17729 3648 1 16 . 1 1 40 40 LEU CA C 30 57.252 57.252 58.103 -0.851 17729 3649 1 16 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.654 -2.462 17729 3650 1 16 . 1 1 40 40 LEU H H 30 8.143 8.143 7.645 0.498 17729 3651 1 16 . 1 1 41 41 LEU N N 31 121.655 121.655 115.291 6.364 17729 3652 1 16 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.160 -0.118 17729 3653 1 16 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.974 0.274 17729 3654 1 16 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.060 0.600 17729 3655 1 16 . 1 1 41 41 LEU H H 31 7.754 7.754 8.335 -0.581 17729 3656 1 16 . 1 1 42 42 ASN N N 32 116.379 116.379 117.845 -1.466 17729 3657 1 16 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.597 0.149 17729 3658 1 16 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.035 -0.984 17729 3659 1 16 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.397 -0.160 17729 3660 1 16 . 1 1 42 42 ASN H H 32 7.475 7.475 7.849 -0.374 17729 3661 1 16 . 1 1 43 43 GLY N N 33 106.130 106.130 108.114 -1.984 17729 3662 1 16 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.837 0.974 17729 3663 1 16 . 1 1 43 43 GLY H H 33 7.674 7.674 7.875 -0.201 17729 3664 1 16 . 1 1 44 44 MET N N 34 118.621 118.621 117.661 0.960 17729 3665 1 16 . 1 1 44 44 MET HA H 34 4.527 4.527 5.031 -0.504 17729 3666 1 16 . 1 1 44 44 MET CA C 34 55.077 55.077 54.089 0.988 17729 3667 1 16 . 1 1 44 44 MET CB C 34 32.646 32.646 35.893 -3.247 17729 3668 1 16 . 1 1 44 44 MET H H 34 7.731 7.731 7.458 0.273 17729 3669 1 16 . 1 1 45 45 LYS N N 35 117.415 117.415 120.902 -3.487 17729 3670 1 16 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.404 0.269 17729 3671 1 16 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.576 -2.459 17729 3672 1 16 . 1 1 45 45 LYS CB C 35 34.837 34.837 32.816 2.021 17729 3673 1 16 . 1 1 45 45 LYS H H 35 8.594 8.594 8.615 -0.021 17729 3674 1 16 . 1 1 46 46 LYS N N 36 122.938 122.938 123.214 -0.276 17729 3675 1 16 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.290 0.526 17729 3676 1 16 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.610 2.709 17729 3677 1 16 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.611 0.622 17729 3678 1 16 . 1 1 46 46 LYS H H 36 9.050 9.050 8.828 0.222 17729 3679 1 16 . 1 1 47 47 GLU N N 37 114.163 114.163 119.310 -5.147 17729 3680 1 16 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.140 -0.091 17729 3681 1 16 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.209 0.529 17729 3682 1 16 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.729 -0.199 17729 3683 1 16 . 1 1 47 47 GLU H H 37 9.129 9.129 8.590 0.539 17729 3684 1 16 . 1 1 48 48 ASP N N 38 119.868 119.868 119.762 0.106 17729 3685 1 16 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.569 -0.367 17729 3686 1 16 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.020 -0.120 17729 3687 1 16 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.339 -1.159 17729 3688 1 16 . 1 1 48 48 ASP H H 38 7.829 7.829 7.823 0.006 17729 3689 1 16 . 1 1 49 49 PHE N N 39 116.115 116.115 113.349 2.766 17729 3690 1 16 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.913 -0.168 17729 3691 1 16 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.147 2.317 17729 3692 1 16 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.794 2.602 17729 3693 1 16 . 1 1 49 49 PHE H H 39 7.909 7.909 7.071 0.838 17729 3694 1 16 . 1 1 50 50 LEU N N 40 122.224 122.224 123.296 -1.072 17729 3695 1 16 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.376 -0.480 17729 3696 1 16 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.573 1.624 17729 3697 1 16 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.435 1.155 17729 3698 1 16 . 1 1 50 50 LEU H H 40 6.974 6.974 7.378 -0.404 17729 3699 1 16 . 1 1 51 51 VAL N N 41 127.077 127.077 127.879 -0.802 17729 3700 1 16 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.395 -0.533 17729 3701 1 16 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.145 1.594 17729 3702 1 16 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.528 -1.195 17729 3703 1 16 . 1 1 51 51 VAL H H 41 8.648 8.648 9.181 -0.533 17729 3704 1 16 . 1 1 52 52 LYS N N 42 123.896 123.896 128.284 -4.388 17729 3705 1 16 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.080 0.307 17729 3706 1 16 . 1 1 52 52 LYS CA C 42 55.341 55.341 57.005 -1.664 17729 3707 1 16 . 1 1 52 52 LYS CB C 42 33.813 33.813 32.841 0.972 17729 3708 1 16 . 1 1 52 52 LYS H H 42 8.077 8.077 8.649 -0.572 17729 3709 1 16 . 1 1 53 53 ASP N N 43 122.944 122.944 118.810 4.134 17729 3710 1 16 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.580 -0.046 17729 3711 1 16 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.231 -1.904 17729 3712 1 16 . 1 1 53 53 ASP CB C 43 41.138 41.138 40.950 0.188 17729 3713 1 16 . 1 1 53 53 ASP H H 43 8.332 8.332 8.210 0.122 17729 3714 1 16 . 1 1 54 54 THR N N 44 113.734 113.734 111.827 1.907 17729 3715 1 16 . 1 1 54 54 THR HA H 44 4.184 4.184 4.483 -0.299 17729 3716 1 16 . 1 1 54 54 THR CA C 44 61.564 61.564 61.219 0.345 17729 3717 1 16 . 1 1 54 54 THR CB C 44 69.719 69.719 70.412 -0.693 17729 3718 1 16 . 1 1 54 54 THR H H 44 7.950 7.950 7.563 0.387 17729 3719 1 16 . 1 1 55 55 GLU N N 45 122.650 122.650 118.957 3.693 17729 3720 1 16 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.977 0.186 17729 3721 1 16 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.638 -1.211 17729 3722 1 16 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.005 2.172 17729 3723 1 16 . 1 1 55 55 GLU H H 45 8.289 8.289 8.843 -0.554 17729 3724 1 16 . 1 1 56 56 GLU N N 46 121.892 121.892 117.994 3.898 17729 3725 1 16 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.388 -0.243 17729 3726 1 16 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.019 0.336 17729 3727 1 16 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.342 0.100 17729 3728 1 16 . 1 1 56 56 GLU H H 46 8.192 8.192 8.208 -0.016 17729 3729 1 17 . 1 1 7 7 HIS N N -3 120.845 120.845 124.241 -3.396 17729 3730 1 17 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.622 -0.090 17729 3731 1 17 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.288 -0.764 17729 3732 1 17 . 1 1 7 7 HIS CB C -3 29.612 29.612 30.808 -1.196 17729 3733 1 17 . 1 1 7 7 HIS H H -3 8.599 8.599 8.270 0.329 17729 3734 1 17 . 1 1 8 8 SER N N -2 117.754 117.754 120.606 -2.852 17729 3735 1 17 . 1 1 8 8 SER HA H -2 4.295 4.295 4.305 -0.010 17729 3736 1 17 . 1 1 8 8 SER CA C -2 58.301 58.301 59.636 -1.335 17729 3737 1 17 . 1 1 8 8 SER CB C -2 63.759 63.759 63.874 -0.115 17729 3738 1 17 . 1 1 8 8 SER H H -2 8.407 8.407 8.341 0.066 17729 3739 1 17 . 1 1 9 9 MET N N -1 122.201 122.201 120.595 1.606 17729 3740 1 17 . 1 1 9 9 MET HA H -1 4.371 4.371 4.599 -0.228 17729 3741 1 17 . 1 1 9 9 MET CA C -1 55.513 55.513 54.387 1.126 17729 3742 1 17 . 1 1 9 9 MET CB C -1 32.610 32.610 35.956 -3.346 17729 3743 1 17 . 1 1 9 9 MET H H -1 8.467 8.467 8.453 0.014 17729 3744 1 17 . 1 1 10 10 GLY N N 0 109.518 109.518 111.842 -2.324 17729 3745 1 17 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.245 0.123 17729 3746 1 17 . 1 1 10 10 GLY H H 0 8.303 8.303 8.454 -0.151 17729 3747 1 17 . 1 1 11 11 ASN N N 1 118.803 118.803 120.916 -2.113 17729 3748 1 17 . 1 1 11 11 ASN HA H 1 4.606 4.606 5.007 -0.401 17729 3749 1 17 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.486 0.770 17729 3750 1 17 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.350 -1.456 17729 3751 1 17 . 1 1 11 11 ASN H H 1 8.275 8.275 8.696 -0.421 17729 3752 1 17 . 1 1 12 12 SER N N 2 115.840 115.840 116.542 -0.702 17729 3753 1 17 . 1 1 12 12 SER HA H 2 4.310 4.310 4.469 -0.159 17729 3754 1 17 . 1 1 12 12 SER CA C 2 58.559 58.559 58.436 0.123 17729 3755 1 17 . 1 1 12 12 SER CB C 2 63.659 63.659 62.716 0.943 17729 3756 1 17 . 1 1 12 12 SER H H 2 8.224 8.224 8.358 -0.134 17729 3757 1 17 . 1 1 13 13 SER N N 3 117.557 117.557 117.714 -0.157 17729 3758 1 17 . 1 1 13 13 SER HA H 3 4.304 4.304 4.153 0.151 17729 3759 1 17 . 1 1 13 13 SER CA C 3 58.541 58.541 58.635 -0.094 17729 3760 1 17 . 1 1 13 13 SER CB C 3 63.661 63.661 63.553 0.108 17729 3761 1 17 . 1 1 13 13 SER H H 3 8.228 8.228 7.735 0.493 17729 3762 1 17 . 1 1 14 14 LYS N N 4 122.301 122.301 124.372 -2.071 17729 3763 1 17 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.098 0.083 17729 3764 1 17 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.388 0.096 17729 3765 1 17 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.607 0.175 17729 3766 1 17 . 1 1 14 14 LYS H H 4 8.192 8.192 8.319 -0.127 17729 3767 1 17 . 1 1 15 15 GLY N N 5 109.122 109.122 108.060 1.062 17729 3768 1 17 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.193 0.350 17729 3769 1 17 . 1 1 15 15 GLY H H 5 8.275 8.275 8.376 -0.101 17729 3770 1 17 . 1 1 16 16 VAL N N 6 117.135 117.135 121.453 -4.318 17729 3771 1 17 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.465 -0.050 17729 3772 1 17 . 1 1 16 16 VAL CA C 6 60.773 60.773 58.169 2.604 17729 3773 1 17 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.098 -0.268 17729 3774 1 17 . 1 1 16 16 VAL H H 6 7.522 7.522 7.566 -0.044 17729 3775 1 17 . 1 1 17 17 TYR N N 7 120.317 120.317 114.615 5.702 17729 3776 1 17 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.409 -1.028 17729 3777 1 17 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.744 0.748 17729 3778 1 17 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.386 -1.255 17729 3779 1 17 . 1 1 17 17 TYR H H 7 7.929 7.929 8.321 -0.392 17729 3780 1 17 . 1 1 18 18 TYR N N 8 117.105 117.105 120.734 -3.629 17729 3781 1 17 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.270 0.056 17729 3782 1 17 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.750 -1.859 17729 3783 1 17 . 1 1 18 18 TYR CB C 8 41.298 41.298 39.987 1.311 17729 3784 1 17 . 1 1 18 18 TYR H H 8 8.646 8.646 9.310 -0.664 17729 3785 1 17 . 1 1 19 19 ARG N N 9 122.698 122.698 124.618 -1.920 17729 3786 1 17 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.481 0.068 17729 3787 1 17 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.779 1.018 17729 3788 1 17 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.317 1.261 17729 3789 1 17 . 1 1 19 19 ARG H H 9 9.373 9.373 8.570 0.803 17729 3790 1 17 . 1 1 20 20 ASN N N 10 122.244 122.244 121.222 1.022 17729 3791 1 17 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.921 0.031 17729 3792 1 17 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.858 -1.895 17729 3793 1 17 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.879 -2.324 17729 3794 1 17 . 1 1 20 20 ASN H H 10 7.651 7.651 7.988 -0.337 17729 3795 1 17 . 1 1 21 21 GLU N N 11 118.795 118.795 118.112 0.683 17729 3796 1 17 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.910 0.012 17729 3797 1 17 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.048 -0.262 17729 3798 1 17 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.829 0.166 17729 3799 1 17 . 1 1 21 21 GLU H H 11 8.889 8.889 8.848 0.041 17729 3800 1 17 . 1 1 22 22 GLU N N 12 116.576 116.576 119.138 -2.562 17729 3801 1 17 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.049 0.073 17729 3802 1 17 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.598 -0.368 17729 3803 1 17 . 1 1 22 22 GLU CB C 12 29.389 29.389 30.018 -0.629 17729 3804 1 17 . 1 1 22 22 GLU H H 12 7.280 7.280 8.200 -0.920 17729 3805 1 17 . 1 1 23 23 GLY N N 13 106.901 106.901 107.256 -0.355 17729 3806 1 17 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.054 0.081 17729 3807 1 17 . 1 1 23 23 GLY H H 13 7.732 7.732 7.707 0.025 17729 3808 1 17 . 1 1 24 24 GLN N N 14 121.137 121.137 118.307 2.830 17729 3809 1 17 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.519 -0.393 17729 3810 1 17 . 1 1 24 24 GLN CA C 14 56.109 56.109 54.755 1.355 17729 3811 1 17 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.436 -1.341 17729 3812 1 17 . 1 1 24 24 GLN H H 14 7.737 7.737 7.685 0.052 17729 3813 1 17 . 1 1 25 25 THR N N 15 109.710 109.710 109.388 0.322 17729 3814 1 17 . 1 1 25 25 THR HA H 15 5.829 5.829 5.918 -0.089 17729 3815 1 17 . 1 1 25 25 THR CA C 15 60.280 60.280 60.773 -0.493 17729 3816 1 17 . 1 1 25 25 THR CB C 15 73.126 73.126 71.535 1.591 17729 3817 1 17 . 1 1 25 25 THR H H 15 8.351 8.351 8.495 -0.144 17729 3818 1 17 . 1 1 26 26 TRP N N 16 122.132 122.132 125.066 -2.934 17729 3819 1 17 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.136 0.139 17729 3820 1 17 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.514 0.124 17729 3821 1 17 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.265 0.001 17729 3822 1 17 . 1 1 26 26 TRP H H 16 9.480 9.480 8.961 0.519 17729 3823 1 17 . 1 1 27 27 SER N N 17 124.023 124.023 124.136 -0.113 17729 3824 1 17 . 1 1 27 27 SER HA H 17 4.231 4.231 4.616 -0.385 17729 3825 1 17 . 1 1 27 27 SER CA C 17 59.522 59.522 60.498 -0.976 17729 3826 1 17 . 1 1 27 27 SER CB C 17 64.161 64.161 63.760 0.401 17729 3827 1 17 . 1 1 27 27 SER H H 17 8.802 8.802 8.948 -0.146 17729 3828 1 17 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.006 0.222 17729 3829 1 17 . 1 1 29 29 VAL N N 19 117.282 117.282 121.857 -4.575 17729 3830 1 17 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.250 -0.451 17729 3831 1 17 . 1 1 29 29 VAL CA C 19 60.724 60.724 62.312 -1.588 17729 3832 1 17 . 1 1 29 29 VAL CB C 19 34.256 34.256 32.466 1.790 17729 3833 1 17 . 1 1 29 29 VAL H H 19 6.540 6.540 7.683 -1.143 17729 3834 1 17 . 1 1 30 30 GLY N N 20 111.415 111.415 112.693 -1.278 17729 3835 1 17 . 1 1 30 30 GLY CA C 20 44.618 44.618 44.609 0.009 17729 3836 1 17 . 1 1 30 30 GLY H H 20 8.348 8.348 8.328 0.020 17729 3837 1 17 . 1 1 31 31 ARG N N 21 118.607 118.607 120.003 -1.396 17729 3838 1 17 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.973 -0.375 17729 3839 1 17 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.232 0.188 17729 3840 1 17 . 1 1 31 31 ARG H H 21 6.840 6.840 8.493 -1.653 17729 3841 1 17 . 1 1 32 32 GLN N N 22 119.299 119.299 117.526 1.773 17729 3842 1 17 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.616 -0.914 17729 3843 1 17 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.712 0.068 17729 3844 1 17 . 1 1 32 32 GLN CB C 22 27.170 27.170 30.178 -3.008 17729 3845 1 17 . 1 1 32 32 GLN H H 22 6.214 6.214 8.124 -1.910 17729 3846 1 17 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.179 0.208 17729 3847 1 17 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.989 -1.475 17729 3848 1 17 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.068 0.114 17729 3849 1 17 . 1 1 34 34 ARG N N 24 123.469 123.469 120.744 2.725 17729 3850 1 17 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.835 -0.353 17729 3851 1 17 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.411 0.453 17729 3852 1 17 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.623 -0.145 17729 3853 1 17 . 1 1 34 34 ARG H H 24 9.154 9.154 8.679 0.475 17729 3854 1 17 . 1 1 35 35 TRP N N 25 113.687 113.687 117.341 -3.654 17729 3855 1 17 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.512 -0.418 17729 3856 1 17 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.258 2.315 17729 3857 1 17 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.296 -1.271 17729 3858 1 17 . 1 1 35 35 TRP H H 25 7.813 7.813 7.261 0.552 17729 3859 1 17 . 1 1 36 36 LEU N N 26 125.176 125.176 124.314 0.862 17729 3860 1 17 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.869 -0.586 17729 3861 1 17 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.857 -1.471 17729 3862 1 17 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.965 -0.657 17729 3863 1 17 . 1 1 36 36 LEU H H 26 5.622 5.622 7.373 -1.751 17729 3864 1 17 . 1 1 37 37 LYS N N 27 119.347 119.347 117.423 1.924 17729 3865 1 17 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.902 -0.436 17729 3866 1 17 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.341 0.336 17729 3867 1 17 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.557 0.020 17729 3868 1 17 . 1 1 37 37 LYS H H 27 7.264 7.264 7.286 -0.022 17729 3869 1 17 . 1 1 38 38 GLU N N 28 116.166 116.166 119.716 -3.550 17729 3870 1 17 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.031 -0.293 17729 3871 1 17 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.938 0.207 17729 3872 1 17 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.895 0.285 17729 3873 1 17 . 1 1 38 38 GLU H H 28 8.355 8.355 7.716 0.639 17729 3874 1 17 . 1 1 39 39 ALA N N 29 122.540 122.540 120.545 1.995 17729 3875 1 17 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.118 0.069 17729 3876 1 17 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.558 0.806 17729 3877 1 17 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.569 -0.064 17729 3878 1 17 . 1 1 39 39 ALA H H 29 7.220 7.220 7.559 -0.339 17729 3879 1 17 . 1 1 40 40 LEU N N 30 119.110 119.110 120.534 -1.424 17729 3880 1 17 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.331 -0.114 17729 3881 1 17 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.951 -0.699 17729 3882 1 17 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.621 -2.428 17729 3883 1 17 . 1 1 40 40 LEU H H 30 8.143 8.143 7.761 0.382 17729 3884 1 17 . 1 1 41 41 LEU N N 31 121.655 121.655 114.825 6.830 17729 3885 1 17 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.270 -0.228 17729 3886 1 17 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.728 0.519 17729 3887 1 17 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.073 0.587 17729 3888 1 17 . 1 1 41 41 LEU H H 31 7.754 7.754 8.356 -0.602 17729 3889 1 17 . 1 1 42 42 ASN N N 32 116.379 116.379 117.389 -1.010 17729 3890 1 17 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.616 0.130 17729 3891 1 17 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.221 -1.169 17729 3892 1 17 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.034 0.203 17729 3893 1 17 . 1 1 42 42 ASN H H 32 7.475 7.475 7.809 -0.334 17729 3894 1 17 . 1 1 43 43 GLY N N 33 106.130 106.130 106.972 -0.842 17729 3895 1 17 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.962 0.849 17729 3896 1 17 . 1 1 43 43 GLY H H 33 7.674 7.674 7.789 -0.115 17729 3897 1 17 . 1 1 44 44 MET N N 34 118.621 118.621 115.376 3.245 17729 3898 1 17 . 1 1 44 44 MET HA H 34 4.527 4.527 4.909 -0.382 17729 3899 1 17 . 1 1 44 44 MET CA C 34 55.077 55.077 54.422 0.655 17729 3900 1 17 . 1 1 44 44 MET CB C 34 32.646 32.646 35.857 -3.211 17729 3901 1 17 . 1 1 44 44 MET H H 34 7.731 7.731 7.466 0.265 17729 3902 1 17 . 1 1 45 45 LYS N N 35 117.415 117.415 119.659 -2.244 17729 3903 1 17 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.756 -0.083 17729 3904 1 17 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.128 -1.011 17729 3905 1 17 . 1 1 45 45 LYS CB C 35 34.837 34.837 34.181 0.657 17729 3906 1 17 . 1 1 45 45 LYS H H 35 8.594 8.594 8.532 0.062 17729 3907 1 17 . 1 1 46 46 LYS N N 36 122.938 122.938 120.764 2.174 17729 3908 1 17 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.028 0.788 17729 3909 1 17 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.770 2.549 17729 3910 1 17 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.298 0.935 17729 3911 1 17 . 1 1 46 46 LYS H H 36 9.050 9.050 8.786 0.264 17729 3912 1 17 . 1 1 47 47 GLU N N 37 114.163 114.163 119.312 -5.149 17729 3913 1 17 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.142 -0.093 17729 3914 1 17 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.219 0.519 17729 3915 1 17 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.611 -0.081 17729 3916 1 17 . 1 1 47 47 GLU H H 37 9.129 9.129 8.618 0.511 17729 3917 1 17 . 1 1 48 48 ASP N N 38 119.868 119.868 119.160 0.708 17729 3918 1 17 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.399 -0.197 17729 3919 1 17 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.117 -0.217 17729 3920 1 17 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.400 -1.220 17729 3921 1 17 . 1 1 48 48 ASP H H 38 7.829 7.829 7.858 -0.029 17729 3922 1 17 . 1 1 49 49 PHE N N 39 116.115 116.115 112.862 3.253 17729 3923 1 17 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.965 -0.220 17729 3924 1 17 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.511 1.953 17729 3925 1 17 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.127 2.269 17729 3926 1 17 . 1 1 49 49 PHE H H 39 7.909 7.909 7.060 0.849 17729 3927 1 17 . 1 1 50 50 LEU N N 40 122.224 122.224 124.384 -2.160 17729 3928 1 17 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.400 -0.504 17729 3929 1 17 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.074 2.123 17729 3930 1 17 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.362 1.228 17729 3931 1 17 . 1 1 50 50 LEU H H 40 6.974 6.974 7.379 -0.405 17729 3932 1 17 . 1 1 51 51 VAL N N 41 127.077 127.077 121.272 5.805 17729 3933 1 17 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.511 -0.649 17729 3934 1 17 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.279 1.460 17729 3935 1 17 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.106 -0.773 17729 3936 1 17 . 1 1 51 51 VAL H H 41 8.648 8.648 8.473 0.175 17729 3937 1 17 . 1 1 52 52 LYS N N 42 123.896 123.896 121.709 2.187 17729 3938 1 17 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.266 0.121 17729 3939 1 17 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.121 1.220 17729 3940 1 17 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.975 -1.162 17729 3941 1 17 . 1 1 52 52 LYS H H 42 8.077 8.077 7.739 0.338 17729 3942 1 17 . 1 1 53 53 ASP N N 43 122.944 122.944 118.375 4.569 17729 3943 1 17 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.421 0.113 17729 3944 1 17 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.144 -1.817 17729 3945 1 17 . 1 1 53 53 ASP CB C 43 41.138 41.138 40.984 0.154 17729 3946 1 17 . 1 1 53 53 ASP H H 43 8.332 8.332 8.087 0.245 17729 3947 1 17 . 1 1 54 54 THR N N 44 113.734 113.734 111.336 2.398 17729 3948 1 17 . 1 1 54 54 THR HA H 44 4.184 4.184 4.429 -0.245 17729 3949 1 17 . 1 1 54 54 THR CA C 44 61.564 61.564 60.998 0.566 17729 3950 1 17 . 1 1 54 54 THR CB C 44 69.719 69.719 71.389 -1.670 17729 3951 1 17 . 1 1 54 54 THR H H 44 7.950 7.950 7.176 0.774 17729 3952 1 17 . 1 1 55 55 GLU N N 45 122.650 122.650 117.608 5.042 17729 3953 1 17 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.899 0.264 17729 3954 1 17 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.411 -0.984 17729 3955 1 17 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.110 2.067 17729 3956 1 17 . 1 1 55 55 GLU H H 45 8.289 8.289 8.656 -0.367 17729 3957 1 17 . 1 1 56 56 GLU N N 46 121.892 121.892 118.592 3.300 17729 3958 1 17 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.455 -0.310 17729 3959 1 17 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.867 0.488 17729 3960 1 17 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.488 -0.045 17729 3961 1 17 . 1 1 56 56 GLU H H 46 8.192 8.192 8.167 0.025 17729 3962 1 18 . 1 1 7 7 HIS N N -3 120.845 120.845 111.524 9.321 17729 3963 1 18 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.300 0.232 17729 3964 1 18 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.949 -1.426 17729 3965 1 18 . 1 1 7 7 HIS CB C -3 29.612 29.612 27.406 2.206 17729 3966 1 18 . 1 1 7 7 HIS H H -3 8.599 8.599 8.580 0.019 17729 3967 1 18 . 1 1 8 8 SER N N -2 117.754 117.754 115.406 2.348 17729 3968 1 18 . 1 1 8 8 SER HA H -2 4.295 4.295 4.463 -0.168 17729 3969 1 18 . 1 1 8 8 SER CA C -2 58.301 58.301 59.519 -1.218 17729 3970 1 18 . 1 1 8 8 SER CB C -2 63.759 63.759 64.711 -0.952 17729 3971 1 18 . 1 1 8 8 SER H H -2 8.407 8.407 7.578 0.829 17729 3972 1 18 . 1 1 9 9 MET N N -1 122.201 122.201 119.520 2.681 17729 3973 1 18 . 1 1 9 9 MET HA H -1 4.371 4.371 4.127 0.244 17729 3974 1 18 . 1 1 9 9 MET CA C -1 55.513 55.513 56.366 -0.853 17729 3975 1 18 . 1 1 9 9 MET CB C -1 32.610 32.610 32.157 0.453 17729 3976 1 18 . 1 1 9 9 MET H H -1 8.467 8.467 8.054 0.413 17729 3977 1 18 . 1 1 10 10 GLY N N 0 109.518 109.518 109.322 0.196 17729 3978 1 18 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.113 0.254 17729 3979 1 18 . 1 1 10 10 GLY H H 0 8.303 8.303 8.452 -0.149 17729 3980 1 18 . 1 1 11 11 ASN N N 1 118.803 118.803 123.984 -5.181 17729 3981 1 18 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.730 -0.124 17729 3982 1 18 . 1 1 11 11 ASN CA C 1 53.256 53.256 53.538 -0.282 17729 3983 1 18 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.922 -1.028 17729 3984 1 18 . 1 1 11 11 ASN H H 1 8.275 8.275 8.545 -0.270 17729 3985 1 18 . 1 1 12 12 SER N N 2 115.840 115.840 117.749 -1.909 17729 3986 1 18 . 1 1 12 12 SER HA H 2 4.310 4.310 4.778 -0.468 17729 3987 1 18 . 1 1 12 12 SER CA C 2 58.559 58.559 57.858 0.700 17729 3988 1 18 . 1 1 12 12 SER CB C 2 63.659 63.659 64.238 -0.579 17729 3989 1 18 . 1 1 12 12 SER H H 2 8.224 8.224 8.447 -0.223 17729 3990 1 18 . 1 1 13 13 SER N N 3 117.557 117.557 116.371 1.186 17729 3991 1 18 . 1 1 13 13 SER HA H 3 4.304 4.304 4.500 -0.196 17729 3992 1 18 . 1 1 13 13 SER CA C 3 58.541 58.541 59.084 -0.543 17729 3993 1 18 . 1 1 13 13 SER CB C 3 63.661 63.661 63.581 0.080 17729 3994 1 18 . 1 1 13 13 SER H H 3 8.228 8.228 7.999 0.229 17729 3995 1 18 . 1 1 14 14 LYS N N 4 122.301 122.301 120.406 1.895 17729 3996 1 18 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.417 -0.236 17729 3997 1 18 . 1 1 14 14 LYS CA C 4 56.483 56.483 55.239 1.244 17729 3998 1 18 . 1 1 14 14 LYS CB C 4 32.782 32.782 35.486 -2.704 17729 3999 1 18 . 1 1 14 14 LYS H H 4 8.192 8.192 7.367 0.825 17729 4000 1 18 . 1 1 15 15 GLY N N 5 109.122 109.122 109.883 -0.761 17729 4001 1 18 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.921 -0.378 17729 4002 1 18 . 1 1 15 15 GLY H H 5 8.275 8.275 8.430 -0.155 17729 4003 1 18 . 1 1 16 16 VAL N N 6 117.135 117.135 126.238 -9.103 17729 4004 1 18 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.233 0.182 17729 4005 1 18 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.646 1.127 17729 4006 1 18 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.196 -0.366 17729 4007 1 18 . 1 1 16 16 VAL H H 6 7.522 7.522 7.766 -0.244 17729 4008 1 18 . 1 1 17 17 TYR N N 7 120.317 120.317 123.719 -3.402 17729 4009 1 18 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.287 -0.906 17729 4010 1 18 . 1 1 17 17 TYR CA C 7 56.492 56.492 54.790 1.702 17729 4011 1 18 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.212 -1.081 17729 4012 1 18 . 1 1 17 17 TYR H H 7 7.929 7.929 8.484 -0.555 17729 4013 1 18 . 1 1 18 18 TYR N N 8 117.105 117.105 118.764 -1.659 17729 4014 1 18 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.272 0.054 17729 4015 1 18 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.243 -1.352 17729 4016 1 18 . 1 1 18 18 TYR CB C 8 41.298 41.298 41.051 0.247 17729 4017 1 18 . 1 1 18 18 TYR H H 8 8.646 8.646 9.309 -0.663 17729 4018 1 18 . 1 1 19 19 ARG N N 9 122.698 122.698 123.586 -0.888 17729 4019 1 18 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.364 0.185 17729 4020 1 18 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.377 0.421 17729 4021 1 18 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.818 0.760 17729 4022 1 18 . 1 1 19 19 ARG H H 9 9.373 9.373 8.821 0.552 17729 4023 1 18 . 1 1 20 20 ASN N N 10 122.244 122.244 122.687 -0.443 17729 4024 1 18 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.734 0.218 17729 4025 1 18 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.059 -1.095 17729 4026 1 18 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.969 -2.414 17729 4027 1 18 . 1 1 20 20 ASN H H 10 7.651 7.651 7.657 -0.006 17729 4028 1 18 . 1 1 21 21 GLU N N 11 118.795 118.795 119.024 -0.229 17729 4029 1 18 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.967 -0.045 17729 4030 1 18 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.995 -0.209 17729 4031 1 18 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.497 0.498 17729 4032 1 18 . 1 1 21 21 GLU H H 11 8.889 8.889 8.445 0.444 17729 4033 1 18 . 1 1 22 22 GLU N N 12 116.576 116.576 118.534 -1.958 17729 4034 1 18 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.080 0.042 17729 4035 1 18 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.338 -0.108 17729 4036 1 18 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.779 -0.390 17729 4037 1 18 . 1 1 22 22 GLU H H 12 7.280 7.280 8.224 -0.944 17729 4038 1 18 . 1 1 23 23 GLY N N 13 106.901 106.901 107.337 -0.436 17729 4039 1 18 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.117 0.018 17729 4040 1 18 . 1 1 23 23 GLY H H 13 7.732 7.732 7.789 -0.057 17729 4041 1 18 . 1 1 24 24 GLN N N 14 121.137 121.137 119.518 1.619 17729 4042 1 18 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.194 -0.068 17729 4043 1 18 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.732 0.377 17729 4044 1 18 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.828 -0.733 17729 4045 1 18 . 1 1 24 24 GLN H H 14 7.737 7.737 7.755 -0.018 17729 4046 1 18 . 1 1 25 25 THR N N 15 109.710 109.710 111.798 -2.088 17729 4047 1 18 . 1 1 25 25 THR HA H 15 5.829 5.829 5.788 0.041 17729 4048 1 18 . 1 1 25 25 THR CA C 15 60.280 60.280 60.203 0.077 17729 4049 1 18 . 1 1 25 25 THR CB C 15 73.126 73.126 71.235 1.891 17729 4050 1 18 . 1 1 25 25 THR H H 15 8.351 8.351 8.155 0.196 17729 4051 1 18 . 1 1 26 26 TRP N N 16 122.132 122.132 126.159 -4.027 17729 4052 1 18 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.182 0.093 17729 4053 1 18 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.230 0.408 17729 4054 1 18 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.209 0.056 17729 4055 1 18 . 1 1 26 26 TRP H H 16 9.480 9.480 9.189 0.291 17729 4056 1 18 . 1 1 27 27 SER N N 17 124.023 124.023 124.058 -0.035 17729 4057 1 18 . 1 1 27 27 SER HA H 17 4.231 4.231 4.554 -0.323 17729 4058 1 18 . 1 1 27 27 SER CA C 17 59.522 59.522 60.504 -0.982 17729 4059 1 18 . 1 1 27 27 SER CB C 17 64.161 64.161 63.628 0.533 17729 4060 1 18 . 1 1 27 27 SER H H 17 8.802 8.802 9.003 -0.201 17729 4061 1 18 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.552 -0.324 17729 4062 1 18 . 1 1 29 29 VAL N N 19 117.282 117.282 113.389 3.893 17729 4063 1 18 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.620 -0.821 17729 4064 1 18 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.343 1.381 17729 4065 1 18 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.499 0.757 17729 4066 1 18 . 1 1 29 29 VAL H H 19 6.540 6.540 7.507 -0.967 17729 4067 1 18 . 1 1 30 30 GLY N N 20 111.415 111.415 109.709 1.706 17729 4068 1 18 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.721 -1.103 17729 4069 1 18 . 1 1 30 30 GLY H H 20 8.348 8.348 8.479 -0.131 17729 4070 1 18 . 1 1 31 31 ARG N N 21 118.607 118.607 122.436 -3.829 17729 4071 1 18 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.529 -0.931 17729 4072 1 18 . 1 1 31 31 ARG CA C 21 57.420 57.420 55.585 1.835 17729 4073 1 18 . 1 1 31 31 ARG H H 21 6.840 6.840 8.567 -1.727 17729 4074 1 18 . 1 1 32 32 GLN N N 22 119.299 119.299 119.781 -0.482 17729 4075 1 18 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.657 -0.955 17729 4076 1 18 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.590 0.190 17729 4077 1 18 . 1 1 32 32 GLN CB C 22 27.170 27.170 28.840 -1.670 17729 4078 1 18 . 1 1 32 32 GLN H H 22 6.214 6.214 8.311 -2.097 17729 4079 1 18 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.346 0.041 17729 4080 1 18 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.673 -1.159 17729 4081 1 18 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.397 -0.215 17729 4082 1 18 . 1 1 34 34 ARG N N 24 123.469 123.469 121.014 2.455 17729 4083 1 18 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.840 -0.358 17729 4084 1 18 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.308 0.556 17729 4085 1 18 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.114 0.364 17729 4086 1 18 . 1 1 34 34 ARG H H 24 9.154 9.154 8.548 0.606 17729 4087 1 18 . 1 1 35 35 TRP N N 25 113.687 113.687 117.872 -4.185 17729 4088 1 18 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.450 -0.356 17729 4089 1 18 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.529 2.044 17729 4090 1 18 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.764 -0.739 17729 4091 1 18 . 1 1 35 35 TRP H H 25 7.813 7.813 7.694 0.119 17729 4092 1 18 . 1 1 36 36 LEU N N 26 125.176 125.176 122.861 2.315 17729 4093 1 18 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.848 -0.564 17729 4094 1 18 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.599 -1.213 17729 4095 1 18 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.850 -0.542 17729 4096 1 18 . 1 1 36 36 LEU H H 26 5.622 5.622 7.164 -1.542 17729 4097 1 18 . 1 1 37 37 LYS N N 27 119.347 119.347 119.469 -0.122 17729 4098 1 18 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.859 -0.393 17729 4099 1 18 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.814 -0.137 17729 4100 1 18 . 1 1 37 37 LYS CB C 27 31.577 31.577 32.320 -0.743 17729 4101 1 18 . 1 1 37 37 LYS H H 27 7.264 7.264 7.481 -0.217 17729 4102 1 18 . 1 1 38 38 GLU N N 28 116.166 116.166 118.737 -2.571 17729 4103 1 18 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.026 -0.288 17729 4104 1 18 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.048 0.097 17729 4105 1 18 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.209 -0.029 17729 4106 1 18 . 1 1 38 38 GLU H H 28 8.355 8.355 7.671 0.684 17729 4107 1 18 . 1 1 39 39 ALA N N 29 122.540 122.540 121.003 1.537 17729 4108 1 18 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.108 0.079 17729 4109 1 18 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.594 0.770 17729 4110 1 18 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.445 0.060 17729 4111 1 18 . 1 1 39 39 ALA H H 29 7.220 7.220 8.322 -1.102 17729 4112 1 18 . 1 1 40 40 LEU N N 30 119.110 119.110 120.472 -1.362 17729 4113 1 18 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.644 -0.427 17729 4114 1 18 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.721 -0.469 17729 4115 1 18 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.703 -2.510 17729 4116 1 18 . 1 1 40 40 LEU H H 30 8.143 8.143 7.704 0.439 17729 4117 1 18 . 1 1 41 41 LEU N N 31 121.655 121.655 116.209 5.446 17729 4118 1 18 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.141 -0.099 17729 4119 1 18 . 1 1 41 41 LEU CA C 31 57.247 57.247 57.081 0.166 17729 4120 1 18 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.069 0.591 17729 4121 1 18 . 1 1 41 41 LEU H H 31 7.754 7.754 8.252 -0.498 17729 4122 1 18 . 1 1 42 42 ASN N N 32 116.379 116.379 117.543 -1.164 17729 4123 1 18 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.586 0.160 17729 4124 1 18 . 1 1 42 42 ASN CA C 32 53.052 53.052 54.190 -1.138 17729 4125 1 18 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.394 -0.157 17729 4126 1 18 . 1 1 42 42 ASN H H 32 7.475 7.475 7.857 -0.382 17729 4127 1 18 . 1 1 43 43 GLY N N 33 106.130 106.130 107.510 -1.380 17729 4128 1 18 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.833 0.978 17729 4129 1 18 . 1 1 43 43 GLY H H 33 7.674 7.674 7.938 -0.264 17729 4130 1 18 . 1 1 44 44 MET N N 34 118.621 118.621 117.640 0.981 17729 4131 1 18 . 1 1 44 44 MET HA H 34 4.527 4.527 5.055 -0.528 17729 4132 1 18 . 1 1 44 44 MET CA C 34 55.077 55.077 53.952 1.125 17729 4133 1 18 . 1 1 44 44 MET CB C 34 32.646 32.646 35.382 -2.736 17729 4134 1 18 . 1 1 44 44 MET H H 34 7.731 7.731 7.525 0.206 17729 4135 1 18 . 1 1 45 45 LYS N N 35 117.415 117.415 121.459 -4.044 17729 4136 1 18 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.393 0.280 17729 4137 1 18 . 1 1 45 45 LYS CA C 35 54.117 54.117 56.517 -2.400 17729 4138 1 18 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.394 1.443 17729 4139 1 18 . 1 1 45 45 LYS H H 35 8.594 8.594 8.701 -0.107 17729 4140 1 18 . 1 1 46 46 LYS N N 36 122.938 122.938 120.549 2.389 17729 4141 1 18 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.114 0.702 17729 4142 1 18 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.640 2.679 17729 4143 1 18 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.513 0.720 17729 4144 1 18 . 1 1 46 46 LYS H H 36 9.050 9.050 8.795 0.255 17729 4145 1 18 . 1 1 47 47 GLU N N 37 114.163 114.163 118.290 -4.127 17729 4146 1 18 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.221 -0.172 17729 4147 1 18 . 1 1 47 47 GLU CA C 37 59.738 59.738 58.739 0.999 17729 4148 1 18 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.493 0.037 17729 4149 1 18 . 1 1 47 47 GLU H H 37 9.129 9.129 8.713 0.416 17729 4150 1 18 . 1 1 48 48 ASP N N 38 119.868 119.868 119.121 0.747 17729 4151 1 18 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.081 0.121 17729 4152 1 18 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.397 -0.497 17729 4153 1 18 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.324 -1.144 17729 4154 1 18 . 1 1 48 48 ASP H H 38 7.829 7.829 7.726 0.103 17729 4155 1 18 . 1 1 49 49 PHE N N 39 116.115 116.115 113.769 2.346 17729 4156 1 18 . 1 1 49 49 PHE HA H 39 4.745 4.745 5.204 -0.459 17729 4157 1 18 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.024 2.440 17729 4158 1 18 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.209 2.188 17729 4159 1 18 . 1 1 49 49 PHE H H 39 7.909 7.909 7.141 0.768 17729 4160 1 18 . 1 1 50 50 LEU N N 40 122.224 122.224 122.867 -0.643 17729 4161 1 18 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.451 -0.555 17729 4162 1 18 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.503 1.694 17729 4163 1 18 . 1 1 50 50 LEU CB C 40 43.590 43.590 43.093 0.497 17729 4164 1 18 . 1 1 50 50 LEU H H 40 6.974 6.974 7.623 -0.649 17729 4165 1 18 . 1 1 51 51 VAL N N 41 127.077 127.077 125.428 1.649 17729 4166 1 18 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.471 -0.609 17729 4167 1 18 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.168 1.571 17729 4168 1 18 . 1 1 51 51 VAL CB C 41 33.333 33.333 35.305 -1.972 17729 4169 1 18 . 1 1 51 51 VAL H H 41 8.648 8.648 9.086 -0.438 17729 4170 1 18 . 1 1 52 52 LYS N N 42 123.896 123.896 125.585 -1.689 17729 4171 1 18 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.527 -0.140 17729 4172 1 18 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.101 1.240 17729 4173 1 18 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.947 -1.134 17729 4174 1 18 . 1 1 52 52 LYS H H 42 8.077 8.077 8.296 -0.219 17729 4175 1 18 . 1 1 53 53 ASP N N 43 122.944 122.944 119.006 3.938 17729 4176 1 18 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.390 0.144 17729 4177 1 18 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.416 -2.089 17729 4178 1 18 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.321 -0.183 17729 4179 1 18 . 1 1 53 53 ASP H H 43 8.332 8.332 8.483 -0.151 17729 4180 1 18 . 1 1 54 54 THR N N 44 113.734 113.734 113.502 0.232 17729 4181 1 18 . 1 1 54 54 THR HA H 44 4.184 4.184 4.340 -0.156 17729 4182 1 18 . 1 1 54 54 THR CA C 44 61.564 61.564 61.485 0.079 17729 4183 1 18 . 1 1 54 54 THR CB C 44 69.719 69.719 69.850 -0.131 17729 4184 1 18 . 1 1 54 54 THR H H 44 7.950 7.950 7.702 0.248 17729 4185 1 18 . 1 1 55 55 GLU N N 45 122.650 122.650 122.462 0.188 17729 4186 1 18 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.981 0.182 17729 4187 1 18 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.551 -1.124 17729 4188 1 18 . 1 1 55 55 GLU CB C 45 30.177 30.177 27.980 2.197 17729 4189 1 18 . 1 1 55 55 GLU H H 45 8.289 8.289 8.691 -0.402 17729 4190 1 18 . 1 1 56 56 GLU N N 46 121.892 121.892 118.453 3.439 17729 4191 1 18 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.258 -0.113 17729 4192 1 18 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.182 0.173 17729 4193 1 18 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.713 -0.272 17729 4194 1 18 . 1 1 56 56 GLU H H 46 8.192 8.192 8.120 0.072 17729 4195 1 19 . 1 1 7 7 HIS N N -3 120.845 120.845 124.883 -4.038 17729 4196 1 19 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.637 -0.105 17729 4197 1 19 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.116 -0.593 17729 4198 1 19 . 1 1 7 7 HIS CB C -3 29.612 29.612 30.910 -1.298 17729 4199 1 19 . 1 1 7 7 HIS H H -3 8.599 8.599 8.419 0.180 17729 4200 1 19 . 1 1 8 8 SER N N -2 117.754 117.754 121.074 -3.320 17729 4201 1 19 . 1 1 8 8 SER HA H -2 4.295 4.295 4.236 0.059 17729 4202 1 19 . 1 1 8 8 SER CA C -2 58.301 58.301 59.420 -1.119 17729 4203 1 19 . 1 1 8 8 SER CB C -2 63.759 63.759 63.530 0.229 17729 4204 1 19 . 1 1 8 8 SER H H -2 8.407 8.407 8.435 -0.028 17729 4205 1 19 . 1 1 9 9 MET N N -1 122.201 122.201 121.748 0.453 17729 4206 1 19 . 1 1 9 9 MET HA H -1 4.371 4.371 4.552 -0.181 17729 4207 1 19 . 1 1 9 9 MET CA C -1 55.513 55.513 55.009 0.504 17729 4208 1 19 . 1 1 9 9 MET CB C -1 32.610 32.610 35.201 -2.591 17729 4209 1 19 . 1 1 9 9 MET H H -1 8.467 8.467 7.744 0.723 17729 4210 1 19 . 1 1 10 10 GLY N N 0 109.518 109.518 113.064 -3.546 17729 4211 1 19 . 1 1 10 10 GLY CA C 0 45.367 45.367 45.536 -0.169 17729 4212 1 19 . 1 1 10 10 GLY H H 0 8.303 8.303 8.221 0.082 17729 4213 1 19 . 1 1 11 11 ASN N N 1 118.803 118.803 121.976 -3.173 17729 4214 1 19 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.853 -0.247 17729 4215 1 19 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.665 0.591 17729 4216 1 19 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.873 -0.979 17729 4217 1 19 . 1 1 11 11 ASN H H 1 8.275 8.275 8.297 -0.022 17729 4218 1 19 . 1 1 12 12 SER N N 2 115.840 115.840 116.980 -1.140 17729 4219 1 19 . 1 1 12 12 SER HA H 2 4.310 4.310 4.511 -0.201 17729 4220 1 19 . 1 1 12 12 SER CA C 2 58.559 58.559 58.326 0.233 17729 4221 1 19 . 1 1 12 12 SER CB C 2 63.659 63.659 63.111 0.548 17729 4222 1 19 . 1 1 12 12 SER H H 2 8.224 8.224 8.316 -0.092 17729 4223 1 19 . 1 1 13 13 SER N N 3 117.557 117.557 118.357 -0.800 17729 4224 1 19 . 1 1 13 13 SER HA H 3 4.304 4.304 4.218 0.086 17729 4225 1 19 . 1 1 13 13 SER CA C 3 58.541 58.541 58.559 -0.018 17729 4226 1 19 . 1 1 13 13 SER CB C 3 63.661 63.661 63.502 0.159 17729 4227 1 19 . 1 1 13 13 SER H H 3 8.228 8.228 7.550 0.678 17729 4228 1 19 . 1 1 14 14 LYS N N 4 122.301 122.301 124.170 -1.869 17729 4229 1 19 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.153 0.028 17729 4230 1 19 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.393 0.090 17729 4231 1 19 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.507 0.275 17729 4232 1 19 . 1 1 14 14 LYS H H 4 8.192 8.192 8.258 -0.066 17729 4233 1 19 . 1 1 15 15 GLY N N 5 109.122 109.122 107.489 1.633 17729 4234 1 19 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.302 0.241 17729 4235 1 19 . 1 1 15 15 GLY H H 5 8.275 8.275 8.319 -0.044 17729 4236 1 19 . 1 1 16 16 VAL N N 6 117.135 117.135 121.296 -4.161 17729 4237 1 19 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.601 -0.186 17729 4238 1 19 . 1 1 16 16 VAL CA C 6 60.773 60.773 58.785 1.988 17729 4239 1 19 . 1 1 16 16 VAL CB C 6 33.830 33.830 34.426 -0.596 17729 4240 1 19 . 1 1 16 16 VAL H H 6 7.522 7.522 7.690 -0.168 17729 4241 1 19 . 1 1 17 17 TYR N N 7 120.317 120.317 113.370 6.947 17729 4242 1 19 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.408 -1.027 17729 4243 1 19 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.666 0.826 17729 4244 1 19 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.246 -1.115 17729 4245 1 19 . 1 1 17 17 TYR H H 7 7.929 7.929 8.381 -0.452 17729 4246 1 19 . 1 1 18 18 TYR N N 8 117.105 117.105 120.501 -3.396 17729 4247 1 19 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.351 -0.025 17729 4248 1 19 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.462 -1.571 17729 4249 1 19 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.442 0.856 17729 4250 1 19 . 1 1 18 18 TYR H H 8 8.646 8.646 9.347 -0.701 17729 4251 1 19 . 1 1 19 19 ARG N N 9 122.698 122.698 124.027 -1.329 17729 4252 1 19 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.232 0.317 17729 4253 1 19 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.111 0.686 17729 4254 1 19 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.432 1.146 17729 4255 1 19 . 1 1 19 19 ARG H H 9 9.373 9.373 8.346 1.027 17729 4256 1 19 . 1 1 20 20 ASN N N 10 122.244 122.244 121.759 0.485 17729 4257 1 19 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.684 0.268 17729 4258 1 19 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.411 -1.447 17729 4259 1 19 . 1 1 20 20 ASN CB C 10 38.555 38.555 41.042 -2.487 17729 4260 1 19 . 1 1 20 20 ASN H H 10 7.651 7.651 7.733 -0.082 17729 4261 1 19 . 1 1 21 21 GLU N N 11 118.795 118.795 119.514 -0.719 17729 4262 1 19 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.951 -0.029 17729 4263 1 19 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.691 0.095 17729 4264 1 19 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.544 0.452 17729 4265 1 19 . 1 1 21 21 GLU H H 11 8.889 8.889 8.651 0.238 17729 4266 1 19 . 1 1 22 22 GLU N N 12 116.576 116.576 119.241 -2.665 17729 4267 1 19 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.105 0.017 17729 4268 1 19 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.566 -0.336 17729 4269 1 19 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.976 -0.587 17729 4270 1 19 . 1 1 22 22 GLU H H 12 7.280 7.280 8.263 -0.983 17729 4271 1 19 . 1 1 23 23 GLY N N 13 106.901 106.901 107.075 -0.174 17729 4272 1 19 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.159 -0.024 17729 4273 1 19 . 1 1 23 23 GLY H H 13 7.732 7.732 7.689 0.043 17729 4274 1 19 . 1 1 24 24 GLN N N 14 121.137 121.137 119.165 1.972 17729 4275 1 19 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.266 -0.140 17729 4276 1 19 . 1 1 24 24 GLN CA C 14 56.109 56.109 56.190 -0.081 17729 4277 1 19 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.781 -0.686 17729 4278 1 19 . 1 1 24 24 GLN H H 14 7.737 7.737 7.796 -0.059 17729 4279 1 19 . 1 1 25 25 THR N N 15 109.710 109.710 111.041 -1.331 17729 4280 1 19 . 1 1 25 25 THR HA H 15 5.829 5.829 5.745 0.084 17729 4281 1 19 . 1 1 25 25 THR CA C 15 60.280 60.280 60.355 -0.075 17729 4282 1 19 . 1 1 25 25 THR CB C 15 73.126 73.126 70.822 2.304 17729 4283 1 19 . 1 1 25 25 THR H H 15 8.351 8.351 8.384 -0.033 17729 4284 1 19 . 1 1 26 26 TRP N N 16 122.132 122.132 127.300 -5.168 17729 4285 1 19 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.199 0.076 17729 4286 1 19 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.067 0.571 17729 4287 1 19 . 1 1 26 26 TRP CB C 16 32.266 32.266 31.967 0.299 17729 4288 1 19 . 1 1 26 26 TRP H H 16 9.480 9.480 9.169 0.311 17729 4289 1 19 . 1 1 27 27 SER N N 17 124.023 124.023 124.026 -0.003 17729 4290 1 19 . 1 1 27 27 SER HA H 17 4.231 4.231 4.546 -0.315 17729 4291 1 19 . 1 1 27 27 SER CA C 17 59.522 59.522 60.578 -1.056 17729 4292 1 19 . 1 1 27 27 SER CB C 17 64.161 64.161 63.542 0.619 17729 4293 1 19 . 1 1 27 27 SER H H 17 8.802 8.802 9.099 -0.297 17729 4294 1 19 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.013 0.215 17729 4295 1 19 . 1 1 29 29 VAL N N 19 117.282 117.282 119.079 -1.797 17729 4296 1 19 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.455 -0.656 17729 4297 1 19 . 1 1 29 29 VAL CA C 19 60.724 60.724 59.923 0.801 17729 4298 1 19 . 1 1 29 29 VAL CB C 19 34.256 34.256 34.678 -0.422 17729 4299 1 19 . 1 1 29 29 VAL H H 19 6.540 6.540 7.499 -0.959 17729 4300 1 19 . 1 1 30 30 GLY N N 20 111.415 111.415 111.343 0.072 17729 4301 1 19 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.018 -0.400 17729 4302 1 19 . 1 1 30 30 GLY H H 20 8.348 8.348 8.818 -0.470 17729 4303 1 19 . 1 1 31 31 ARG N N 21 118.607 118.607 120.068 -1.461 17729 4304 1 19 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.937 -0.339 17729 4305 1 19 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.183 0.237 17729 4306 1 19 . 1 1 31 31 ARG H H 21 6.840 6.840 8.480 -1.640 17729 4307 1 19 . 1 1 32 32 GLN N N 22 119.299 119.299 117.361 1.938 17729 4308 1 19 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.482 -0.780 17729 4309 1 19 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.764 0.015 17729 4310 1 19 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.824 -2.654 17729 4311 1 19 . 1 1 32 32 GLN H H 22 6.214 6.214 8.043 -1.829 17729 4312 1 19 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.135 0.252 17729 4313 1 19 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.611 -1.097 17729 4314 1 19 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.703 0.479 17729 4315 1 19 . 1 1 34 34 ARG N N 24 123.469 123.469 119.815 3.654 17729 4316 1 19 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.925 -0.443 17729 4317 1 19 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.923 0.941 17729 4318 1 19 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.685 -0.207 17729 4319 1 19 . 1 1 34 34 ARG H H 24 9.154 9.154 8.613 0.541 17729 4320 1 19 . 1 1 35 35 TRP N N 25 113.687 113.687 116.656 -2.969 17729 4321 1 19 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.620 -0.526 17729 4322 1 19 . 1 1 35 35 TRP CA C 25 58.573 58.573 55.843 2.730 17729 4323 1 19 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.878 -0.853 17729 4324 1 19 . 1 1 35 35 TRP H H 25 7.813 7.813 7.314 0.499 17729 4325 1 19 . 1 1 36 36 LEU N N 26 125.176 125.176 124.107 1.069 17729 4326 1 19 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.929 -0.645 17729 4327 1 19 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.953 -1.567 17729 4328 1 19 . 1 1 36 36 LEU CB C 26 40.308 40.308 41.050 -0.742 17729 4329 1 19 . 1 1 36 36 LEU H H 26 5.622 5.622 7.042 -1.420 17729 4330 1 19 . 1 1 37 37 LYS N N 27 119.347 119.347 117.020 2.327 17729 4331 1 19 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.965 -0.499 17729 4332 1 19 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.358 0.319 17729 4333 1 19 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.699 -0.122 17729 4334 1 19 . 1 1 37 37 LYS H H 27 7.264 7.264 7.427 -0.163 17729 4335 1 19 . 1 1 38 38 GLU N N 28 116.166 116.166 120.015 -3.849 17729 4336 1 19 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.056 -0.318 17729 4337 1 19 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.935 0.210 17729 4338 1 19 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.970 0.210 17729 4339 1 19 . 1 1 38 38 GLU H H 28 8.355 8.355 7.731 0.624 17729 4340 1 19 . 1 1 39 39 ALA N N 29 122.540 122.540 120.915 1.625 17729 4341 1 19 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.139 0.048 17729 4342 1 19 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.705 0.659 17729 4343 1 19 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.570 -0.065 17729 4344 1 19 . 1 1 39 39 ALA H H 29 7.220 7.220 7.746 -0.526 17729 4345 1 19 . 1 1 40 40 LEU N N 30 119.110 119.110 120.648 -1.538 17729 4346 1 19 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.619 -0.402 17729 4347 1 19 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.585 -0.333 17729 4348 1 19 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.406 -2.213 17729 4349 1 19 . 1 1 40 40 LEU H H 30 8.143 8.143 7.659 0.484 17729 4350 1 19 . 1 1 41 41 LEU N N 31 121.655 121.655 115.844 5.811 17729 4351 1 19 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.200 -0.158 17729 4352 1 19 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.877 0.370 17729 4353 1 19 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.081 0.579 17729 4354 1 19 . 1 1 41 41 LEU H H 31 7.754 7.754 8.296 -0.542 17729 4355 1 19 . 1 1 42 42 ASN N N 32 116.379 116.379 117.117 -0.738 17729 4356 1 19 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.678 0.068 17729 4357 1 19 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.549 -0.497 17729 4358 1 19 . 1 1 42 42 ASN CB C 32 39.237 39.237 38.481 0.756 17729 4359 1 19 . 1 1 42 42 ASN H H 32 7.475 7.475 7.796 -0.321 17729 4360 1 19 . 1 1 43 43 GLY N N 33 106.130 106.130 107.838 -1.708 17729 4361 1 19 . 1 1 43 43 GLY CA C 33 45.811 45.811 45.229 0.582 17729 4362 1 19 . 1 1 43 43 GLY H H 33 7.674 7.674 7.829 -0.155 17729 4363 1 19 . 1 1 44 44 MET N N 34 118.621 118.621 114.551 4.070 17729 4364 1 19 . 1 1 44 44 MET HA H 34 4.527 4.527 4.972 -0.445 17729 4365 1 19 . 1 1 44 44 MET CA C 34 55.077 55.077 54.177 0.900 17729 4366 1 19 . 1 1 44 44 MET CB C 34 32.646 32.646 35.791 -3.145 17729 4367 1 19 . 1 1 44 44 MET H H 34 7.731 7.731 7.450 0.281 17729 4368 1 19 . 1 1 45 45 LYS N N 35 117.415 117.415 120.084 -2.669 17729 4369 1 19 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.555 0.118 17729 4370 1 19 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.691 -1.574 17729 4371 1 19 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.325 1.512 17729 4372 1 19 . 1 1 45 45 LYS H H 35 8.594 8.594 8.760 -0.166 17729 4373 1 19 . 1 1 46 46 LYS N N 36 122.938 122.938 121.378 1.560 17729 4374 1 19 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.072 0.744 17729 4375 1 19 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.612 2.707 17729 4376 1 19 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.383 0.850 17729 4377 1 19 . 1 1 46 46 LYS H H 36 9.050 9.050 8.770 0.280 17729 4378 1 19 . 1 1 47 47 GLU N N 37 114.163 114.163 119.254 -5.091 17729 4379 1 19 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.158 -0.109 17729 4380 1 19 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.334 0.404 17729 4381 1 19 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.709 -0.179 17729 4382 1 19 . 1 1 47 47 GLU H H 37 9.129 9.129 8.567 0.562 17729 4383 1 19 . 1 1 48 48 ASP N N 38 119.868 119.868 118.737 1.131 17729 4384 1 19 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.526 -0.324 17729 4385 1 19 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.190 -0.290 17729 4386 1 19 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.521 -1.341 17729 4387 1 19 . 1 1 48 48 ASP H H 38 7.829 7.829 7.575 0.254 17729 4388 1 19 . 1 1 49 49 PHE N N 39 116.115 116.115 112.791 3.324 17729 4389 1 19 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.925 -0.180 17729 4390 1 19 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.327 2.137 17729 4391 1 19 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.737 2.659 17729 4392 1 19 . 1 1 49 49 PHE H H 39 7.909 7.909 6.930 0.979 17729 4393 1 19 . 1 1 50 50 LEU N N 40 122.224 122.224 124.233 -2.009 17729 4394 1 19 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.349 -0.453 17729 4395 1 19 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.259 1.938 17729 4396 1 19 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.703 0.887 17729 4397 1 19 . 1 1 50 50 LEU H H 40 6.974 6.974 7.477 -0.503 17729 4398 1 19 . 1 1 51 51 VAL N N 41 127.077 127.077 121.034 6.043 17729 4399 1 19 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.507 -0.645 17729 4400 1 19 . 1 1 51 51 VAL CA C 41 61.739 61.739 58.821 2.918 17729 4401 1 19 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.287 -0.954 17729 4402 1 19 . 1 1 51 51 VAL H H 41 8.648 8.648 8.538 0.110 17729 4403 1 19 . 1 1 52 52 LYS N N 42 123.896 123.896 121.566 2.330 17729 4404 1 19 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.265 0.122 17729 4405 1 19 . 1 1 52 52 LYS CA C 42 55.341 55.341 53.616 1.725 17729 4406 1 19 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.255 -0.442 17729 4407 1 19 . 1 1 52 52 LYS H H 42 8.077 8.077 7.985 0.092 17729 4408 1 19 . 1 1 53 53 ASP N N 43 122.944 122.944 118.001 4.943 17729 4409 1 19 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.216 0.318 17729 4410 1 19 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.239 -1.912 17729 4411 1 19 . 1 1 53 53 ASP CB C 43 41.138 41.138 40.832 0.306 17729 4412 1 19 . 1 1 53 53 ASP H H 43 8.332 8.332 8.225 0.107 17729 4413 1 19 . 1 1 54 54 THR N N 44 113.734 113.734 113.653 0.081 17729 4414 1 19 . 1 1 54 54 THR HA H 44 4.184 4.184 4.342 -0.158 17729 4415 1 19 . 1 1 54 54 THR CA C 44 61.564 61.564 61.519 0.045 17729 4416 1 19 . 1 1 54 54 THR CB C 44 69.719 69.719 70.359 -0.640 17729 4417 1 19 . 1 1 54 54 THR H H 44 7.950 7.950 7.462 0.488 17729 4418 1 19 . 1 1 55 55 GLU N N 45 122.650 122.650 121.415 1.235 17729 4419 1 19 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.878 0.285 17729 4420 1 19 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.086 -0.659 17729 4421 1 19 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.764 1.413 17729 4422 1 19 . 1 1 55 55 GLU H H 45 8.289 8.289 8.757 -0.468 17729 4423 1 19 . 1 1 56 56 GLU N N 46 121.892 121.892 118.269 3.623 17729 4424 1 19 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.383 -0.238 17729 4425 1 19 . 1 1 56 56 GLU CA C 46 56.355 56.355 56.411 -0.056 17729 4426 1 19 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.456 -0.014 17729 4427 1 19 . 1 1 56 56 GLU H H 46 8.192 8.192 8.213 -0.020 17729 4428 1 20 . 1 1 7 7 HIS N N -3 120.845 120.845 126.999 -6.154 17729 4429 1 20 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.701 -0.169 17729 4430 1 20 . 1 1 7 7 HIS CA C -3 55.523 55.523 55.467 0.056 17729 4431 1 20 . 1 1 7 7 HIS CB C -3 29.612 29.612 31.281 -1.669 17729 4432 1 20 . 1 1 7 7 HIS H H -3 8.599 8.599 8.453 0.146 17729 4433 1 20 . 1 1 8 8 SER N N -2 117.754 117.754 119.469 -1.715 17729 4434 1 20 . 1 1 8 8 SER HA H -2 4.295 4.295 4.283 0.012 17729 4435 1 20 . 1 1 8 8 SER CA C -2 58.301 58.301 60.945 -2.644 17729 4436 1 20 . 1 1 8 8 SER CB C -2 63.759 63.759 63.798 -0.039 17729 4437 1 20 . 1 1 8 8 SER H H -2 8.407 8.407 8.634 -0.227 17729 4438 1 20 . 1 1 9 9 MET N N -1 122.201 122.201 117.262 4.939 17729 4439 1 20 . 1 1 9 9 MET HA H -1 4.371 4.371 4.732 -0.361 17729 4440 1 20 . 1 1 9 9 MET CA C -1 55.513 55.513 55.171 0.342 17729 4441 1 20 . 1 1 9 9 MET CB C -1 32.610 32.610 35.063 -2.453 17729 4442 1 20 . 1 1 9 9 MET H H -1 8.467 8.467 7.446 1.021 17729 4443 1 20 . 1 1 10 10 GLY N N 0 109.518 109.518 109.151 0.367 17729 4444 1 20 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.594 0.773 17729 4445 1 20 . 1 1 10 10 GLY H H 0 8.303 8.303 8.431 -0.128 17729 4446 1 20 . 1 1 11 11 ASN N N 1 118.803 118.803 119.470 -0.667 17729 4447 1 20 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.837 -0.231 17729 4448 1 20 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.804 0.452 17729 4449 1 20 . 1 1 11 11 ASN CB C 1 38.894 38.894 40.062 -1.168 17729 4450 1 20 . 1 1 11 11 ASN H H 1 8.275 8.275 8.500 -0.225 17729 4451 1 20 . 1 1 12 12 SER N N 2 115.840 115.840 118.052 -2.212 17729 4452 1 20 . 1 1 12 12 SER HA H 2 4.310 4.310 4.464 -0.154 17729 4453 1 20 . 1 1 12 12 SER CA C 2 58.559 58.559 58.574 -0.015 17729 4454 1 20 . 1 1 12 12 SER CB C 2 63.659 63.659 63.680 -0.021 17729 4455 1 20 . 1 1 12 12 SER H H 2 8.224 8.224 8.573 -0.349 17729 4456 1 20 . 1 1 13 13 SER N N 3 117.557 117.557 119.106 -1.549 17729 4457 1 20 . 1 1 13 13 SER HA H 3 4.304 4.304 4.242 0.062 17729 4458 1 20 . 1 1 13 13 SER CA C 3 58.541 58.541 59.319 -0.778 17729 4459 1 20 . 1 1 13 13 SER CB C 3 63.661 63.661 64.094 -0.433 17729 4460 1 20 . 1 1 13 13 SER H H 3 8.228 8.228 7.784 0.444 17729 4461 1 20 . 1 1 14 14 LYS N N 4 122.301 122.301 121.513 0.788 17729 4462 1 20 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.067 0.114 17729 4463 1 20 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.800 -0.317 17729 4464 1 20 . 1 1 14 14 LYS CB C 4 32.782 32.782 32.382 0.400 17729 4465 1 20 . 1 1 14 14 LYS H H 4 8.192 8.192 8.084 0.108 17729 4466 1 20 . 1 1 15 15 GLY N N 5 109.122 109.122 106.835 2.287 17729 4467 1 20 . 1 1 15 15 GLY CA C 5 45.543 45.543 44.820 0.723 17729 4468 1 20 . 1 1 15 15 GLY H H 5 8.275 8.275 8.231 0.044 17729 4469 1 20 . 1 1 16 16 VAL N N 6 117.135 117.135 120.646 -3.511 17729 4470 1 20 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.249 0.166 17729 4471 1 20 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.340 1.433 17729 4472 1 20 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.626 0.204 17729 4473 1 20 . 1 1 16 16 VAL H H 6 7.522 7.522 7.711 -0.189 17729 4474 1 20 . 1 1 17 17 TYR N N 7 120.317 120.317 117.265 3.052 17729 4475 1 20 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.199 -0.818 17729 4476 1 20 . 1 1 17 17 TYR CA C 7 56.492 56.492 56.556 -0.064 17729 4477 1 20 . 1 1 17 17 TYR CB C 7 39.131 39.131 41.800 -2.669 17729 4478 1 20 . 1 1 17 17 TYR H H 7 7.929 7.929 8.505 -0.576 17729 4479 1 20 . 1 1 18 18 TYR N N 8 117.105 117.105 123.422 -6.317 17729 4480 1 20 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.253 0.073 17729 4481 1 20 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.733 -1.842 17729 4482 1 20 . 1 1 18 18 TYR CB C 8 41.298 41.298 39.955 1.343 17729 4483 1 20 . 1 1 18 18 TYR H H 8 8.646 8.646 9.645 -0.999 17729 4484 1 20 . 1 1 19 19 ARG N N 9 122.698 122.698 125.728 -3.030 17729 4485 1 20 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.348 0.201 17729 4486 1 20 . 1 1 19 19 ARG CA C 9 54.797 54.797 53.855 0.942 17729 4487 1 20 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.464 1.114 17729 4488 1 20 . 1 1 19 19 ARG H H 9 9.373 9.373 8.076 1.297 17729 4489 1 20 . 1 1 20 20 ASN N N 10 122.244 122.244 121.124 1.120 17729 4490 1 20 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.607 0.345 17729 4491 1 20 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.335 -1.371 17729 4492 1 20 . 1 1 20 20 ASN CB C 10 38.555 38.555 41.057 -2.502 17729 4493 1 20 . 1 1 20 20 ASN H H 10 7.651 7.651 7.714 -0.063 17729 4494 1 20 . 1 1 21 21 GLU N N 11 118.795 118.795 120.151 -1.356 17729 4495 1 20 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.937 -0.015 17729 4496 1 20 . 1 1 21 21 GLU CA C 11 58.786 58.786 59.070 -0.284 17729 4497 1 20 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.495 0.500 17729 4498 1 20 . 1 1 21 21 GLU H H 11 8.889 8.889 8.726 0.163 17729 4499 1 20 . 1 1 22 22 GLU N N 12 116.576 116.576 118.781 -2.205 17729 4500 1 20 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.127 -0.005 17729 4501 1 20 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.334 -0.104 17729 4502 1 20 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.918 -0.529 17729 4503 1 20 . 1 1 22 22 GLU H H 12 7.280 7.280 8.407 -1.127 17729 4504 1 20 . 1 1 23 23 GLY N N 13 106.901 106.901 107.314 -0.413 17729 4505 1 20 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.154 -0.019 17729 4506 1 20 . 1 1 23 23 GLY H H 13 7.732 7.732 7.739 -0.007 17729 4507 1 20 . 1 1 24 24 GLN N N 14 121.137 121.137 118.222 2.915 17729 4508 1 20 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.292 -0.166 17729 4509 1 20 . 1 1 24 24 GLN CA C 14 56.109 56.109 54.886 1.223 17729 4510 1 20 . 1 1 24 24 GLN CB C 14 28.095 28.095 29.199 -1.104 17729 4511 1 20 . 1 1 24 24 GLN H H 14 7.737 7.737 7.752 -0.015 17729 4512 1 20 . 1 1 25 25 THR N N 15 109.710 109.710 109.989 -0.279 17729 4513 1 20 . 1 1 25 25 THR HA H 15 5.829 5.829 5.860 -0.031 17729 4514 1 20 . 1 1 25 25 THR CA C 15 60.280 60.280 59.486 0.794 17729 4515 1 20 . 1 1 25 25 THR CB C 15 73.126 73.126 71.562 1.564 17729 4516 1 20 . 1 1 25 25 THR H H 15 8.351 8.351 8.329 0.022 17729 4517 1 20 . 1 1 26 26 TRP N N 16 122.132 122.132 126.072 -3.940 17729 4518 1 20 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.309 -0.034 17729 4519 1 20 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.631 0.007 17729 4520 1 20 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.603 -0.338 17729 4521 1 20 . 1 1 26 26 TRP H H 16 9.480 9.480 9.106 0.374 17729 4522 1 20 . 1 1 27 27 SER N N 17 124.023 124.023 122.264 1.759 17729 4523 1 20 . 1 1 27 27 SER HA H 17 4.231 4.231 4.567 -0.336 17729 4524 1 20 . 1 1 27 27 SER CA C 17 59.522 59.522 59.965 -0.443 17729 4525 1 20 . 1 1 27 27 SER CB C 17 64.161 64.161 63.887 0.274 17729 4526 1 20 . 1 1 27 27 SER H H 17 8.802 8.802 8.835 -0.033 17729 4527 1 20 . 1 1 28 28 GLY CA C 18 44.228 44.228 43.728 0.500 17729 4528 1 20 . 1 1 29 29 VAL N N 19 117.282 117.282 120.767 -3.485 17729 4529 1 20 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.294 -0.495 17729 4530 1 20 . 1 1 29 29 VAL CA C 19 60.724 60.724 61.288 -0.564 17729 4531 1 20 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.045 1.211 17729 4532 1 20 . 1 1 29 29 VAL H H 19 6.540 6.540 7.514 -0.974 17729 4533 1 20 . 1 1 30 30 GLY N N 20 111.415 111.415 113.433 -2.018 17729 4534 1 20 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.004 -0.386 17729 4535 1 20 . 1 1 30 30 GLY H H 20 8.348 8.348 8.433 -0.085 17729 4536 1 20 . 1 1 31 31 ARG N N 21 118.607 118.607 120.153 -1.546 17729 4537 1 20 . 1 1 31 31 ARG HA H 21 3.598 3.598 3.922 -0.324 17729 4538 1 20 . 1 1 31 31 ARG CA C 21 57.420 57.420 57.236 0.184 17729 4539 1 20 . 1 1 31 31 ARG H H 21 6.840 6.840 8.208 -1.368 17729 4540 1 20 . 1 1 32 32 GLN N N 22 119.299 119.299 116.774 2.525 17729 4541 1 20 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.827 -1.125 17729 4542 1 20 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.884 -0.104 17729 4543 1 20 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.934 -2.764 17729 4544 1 20 . 1 1 32 32 GLN H H 22 6.214 6.214 8.118 -1.905 17729 4545 1 20 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.299 0.088 17729 4546 1 20 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.692 -1.178 17729 4547 1 20 . 1 1 33 33 PRO CB C 23 32.182 32.182 31.896 0.286 17729 4548 1 20 . 1 1 34 34 ARG N N 24 123.469 123.469 121.153 2.316 17729 4549 1 20 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.882 -0.400 17729 4550 1 20 . 1 1 34 34 ARG CA C 24 59.864 59.864 58.934 0.930 17729 4551 1 20 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.605 -0.127 17729 4552 1 20 . 1 1 34 34 ARG H H 24 9.154 9.154 8.684 0.470 17729 4553 1 20 . 1 1 35 35 TRP N N 25 113.687 113.687 117.248 -3.561 17729 4554 1 20 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.504 -0.410 17729 4555 1 20 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.254 2.319 17729 4556 1 20 . 1 1 35 35 TRP CB C 25 27.025 27.025 27.951 -0.926 17729 4557 1 20 . 1 1 35 35 TRP H H 25 7.813 7.813 7.410 0.403 17729 4558 1 20 . 1 1 36 36 LEU N N 26 125.176 125.176 122.874 2.302 17729 4559 1 20 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.914 -0.630 17729 4560 1 20 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.695 -1.309 17729 4561 1 20 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.901 -0.593 17729 4562 1 20 . 1 1 36 36 LEU H H 26 5.622 5.622 7.370 -1.748 17729 4563 1 20 . 1 1 37 37 LYS N N 27 119.347 119.347 118.155 1.192 17729 4564 1 20 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.923 -0.457 17729 4565 1 20 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.287 0.390 17729 4566 1 20 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.780 -0.203 17729 4567 1 20 . 1 1 37 37 LYS H H 27 7.264 7.264 7.380 -0.116 17729 4568 1 20 . 1 1 38 38 GLU N N 28 116.166 116.166 119.824 -3.658 17729 4569 1 20 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.027 -0.289 17729 4570 1 20 . 1 1 38 38 GLU CA C 28 59.145 59.145 59.098 0.047 17729 4571 1 20 . 1 1 38 38 GLU CB C 28 29.180 29.180 28.965 0.215 17729 4572 1 20 . 1 1 38 38 GLU H H 28 8.355 8.355 7.725 0.630 17729 4573 1 20 . 1 1 39 39 ALA N N 29 122.540 122.540 121.043 1.497 17729 4574 1 20 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.171 0.016 17729 4575 1 20 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.695 0.669 17729 4576 1 20 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.569 -0.064 17729 4577 1 20 . 1 1 39 39 ALA H H 29 7.220 7.220 7.500 -0.280 17729 4578 1 20 . 1 1 40 40 LEU N N 30 119.110 119.110 120.695 -1.585 17729 4579 1 20 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.538 -0.321 17729 4580 1 20 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.814 -0.562 17729 4581 1 20 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.585 -2.392 17729 4582 1 20 . 1 1 40 40 LEU H H 30 8.143 8.143 7.768 0.375 17729 4583 1 20 . 1 1 41 41 LEU N N 31 121.655 121.655 115.545 6.110 17729 4584 1 20 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.202 -0.160 17729 4585 1 20 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.896 0.351 17729 4586 1 20 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.160 0.500 17729 4587 1 20 . 1 1 41 41 LEU H H 31 7.754 7.754 8.352 -0.598 17729 4588 1 20 . 1 1 42 42 ASN N N 32 116.379 116.379 117.697 -1.318 17729 4589 1 20 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.645 0.101 17729 4590 1 20 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.922 -0.870 17729 4591 1 20 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.179 0.058 17729 4592 1 20 . 1 1 42 42 ASN H H 32 7.475 7.475 7.882 -0.407 17729 4593 1 20 . 1 1 43 43 GLY N N 33 106.130 106.130 107.235 -1.105 17729 4594 1 20 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.961 0.850 17729 4595 1 20 . 1 1 43 43 GLY H H 33 7.674 7.674 7.835 -0.161 17729 4596 1 20 . 1 1 44 44 MET N N 34 118.621 118.621 116.201 2.420 17729 4597 1 20 . 1 1 44 44 MET HA H 34 4.527 4.527 4.969 -0.442 17729 4598 1 20 . 1 1 44 44 MET CA C 34 55.077 55.077 54.466 0.611 17729 4599 1 20 . 1 1 44 44 MET CB C 34 32.646 32.646 35.923 -3.277 17729 4600 1 20 . 1 1 44 44 MET H H 34 7.731 7.731 7.357 0.374 17729 4601 1 20 . 1 1 45 45 LYS N N 35 117.415 117.415 120.009 -2.594 17729 4602 1 20 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.664 0.009 17729 4603 1 20 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.508 -1.391 17729 4604 1 20 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.653 1.184 17729 4605 1 20 . 1 1 45 45 LYS H H 35 8.594 8.594 8.194 0.400 17729 4606 1 20 . 1 1 46 46 LYS N N 36 122.938 122.938 120.862 2.076 17729 4607 1 20 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.277 0.539 17729 4608 1 20 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.773 2.546 17729 4609 1 20 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.502 0.731 17729 4610 1 20 . 1 1 46 46 LYS H H 36 9.050 9.050 8.787 0.263 17729 4611 1 20 . 1 1 47 47 GLU N N 37 114.163 114.163 119.434 -5.271 17729 4612 1 20 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.073 -0.024 17729 4613 1 20 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.453 0.285 17729 4614 1 20 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.792 -0.262 17729 4615 1 20 . 1 1 47 47 GLU H H 37 9.129 9.129 8.630 0.499 17729 4616 1 20 . 1 1 48 48 ASP N N 38 119.868 119.868 119.090 0.778 17729 4617 1 20 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.306 -0.104 17729 4618 1 20 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.318 -0.418 17729 4619 1 20 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.537 -1.357 17729 4620 1 20 . 1 1 48 48 ASP H H 38 7.829 7.829 7.701 0.128 17729 4621 1 20 . 1 1 49 49 PHE N N 39 116.115 116.115 112.634 3.481 17729 4622 1 20 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.906 -0.161 17729 4623 1 20 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.257 2.207 17729 4624 1 20 . 1 1 49 49 PHE CB C 39 40.396 40.396 37.904 2.492 17729 4625 1 20 . 1 1 49 49 PHE H H 39 7.909 7.909 6.925 0.984 17729 4626 1 20 . 1 1 50 50 LEU N N 40 122.224 122.224 125.371 -3.147 17729 4627 1 20 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.103 -0.207 17729 4628 1 20 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.369 1.828 17729 4629 1 20 . 1 1 50 50 LEU CB C 40 43.590 43.590 41.095 2.495 17729 4630 1 20 . 1 1 50 50 LEU H H 40 6.974 6.974 7.474 -0.500 17729 4631 1 20 . 1 1 51 51 VAL N N 41 127.077 127.077 124.114 2.963 17729 4632 1 20 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.160 -0.298 17729 4633 1 20 . 1 1 51 51 VAL CA C 41 61.739 61.739 62.382 -0.643 17729 4634 1 20 . 1 1 51 51 VAL CB C 41 33.333 33.333 33.112 0.221 17729 4635 1 20 . 1 1 51 51 VAL H H 41 8.648 8.648 8.274 0.374 17729 4636 1 20 . 1 1 52 52 LYS N N 42 123.896 123.896 120.793 3.103 17729 4637 1 20 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.646 -0.259 17729 4638 1 20 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.825 0.516 17729 4639 1 20 . 1 1 52 52 LYS CB C 42 33.813 33.813 35.227 -1.415 17729 4640 1 20 . 1 1 52 52 LYS H H 42 8.077 8.077 7.804 0.273 17729 4641 1 20 . 1 1 53 53 ASP N N 43 122.944 122.944 120.328 2.616 17729 4642 1 20 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.514 0.020 17729 4643 1 20 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.793 -2.466 17729 4644 1 20 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.288 -0.150 17729 4645 1 20 . 1 1 53 53 ASP H H 43 8.332 8.332 8.404 -0.072 17729 4646 1 20 . 1 1 54 54 THR N N 44 113.734 113.734 115.597 -1.863 17729 4647 1 20 . 1 1 54 54 THR HA H 44 4.184 4.184 4.453 -0.269 17729 4648 1 20 . 1 1 54 54 THR CA C 44 61.564 61.564 62.224 -0.660 17729 4649 1 20 . 1 1 54 54 THR CB C 44 69.719 69.719 69.603 0.116 17729 4650 1 20 . 1 1 54 54 THR H H 44 7.950 7.950 8.100 -0.150 17729 4651 1 20 . 1 1 55 55 GLU N N 45 122.650 122.650 124.316 -1.666 17729 4652 1 20 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.932 0.231 17729 4653 1 20 . 1 1 55 55 GLU CA C 45 56.427 56.427 56.790 -0.363 17729 4654 1 20 . 1 1 55 55 GLU CB C 45 30.177 30.177 30.009 0.168 17729 4655 1 20 . 1 1 55 55 GLU H H 45 8.289 8.289 8.782 -0.493 17729 4656 1 20 . 1 1 56 56 GLU N N 46 121.892 121.892 121.435 0.457 17729 4657 1 20 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.513 -0.368 17729 4658 1 20 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.800 0.555 17729 4659 1 20 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.635 -0.193 17729 4660 1 20 . 1 1 56 56 GLU H H 46 8.192 8.192 8.219 -0.027 17729 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 48 3.211 0.293 3.232 17729 2 1 1 "Average Difference" HA 56 0.477 0.159 0.453 17729 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 17729 4 1 1 "Average Difference" CA 50 1.103 -0.114 1.108 17729 5 1 1 "Average Difference" CB 43 1.270 0.043 1.284 17729 6 1 1 "Average Difference" HN 48 0.583 0.111 0.578 17729 7 1 2 "Average Difference" N 48 3.297 0.307 3.317 17729 8 1 2 "Average Difference" HA 56 0.478 0.160 0.454 17729 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 17729 10 1 2 "Average Difference" CA 50 1.194 -0.135 1.199 17729 11 1 2 "Average Difference" CB 43 1.234 0.121 1.243 17729 12 1 2 "Average Difference" HN 48 0.607 0.117 0.602 17729 13 1 3 "Average Difference" N 48 2.785 -0.230 2.805 17729 14 1 3 "Average Difference" HA 56 0.483 0.143 0.465 17729 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 17729 16 1 3 "Average Difference" CA 50 1.097 -0.151 1.098 17729 17 1 3 "Average Difference" CB 43 1.313 0.203 1.313 17729 18 1 3 "Average Difference" HN 48 0.643 0.107 0.641 17729 19 1 4 "Average Difference" N 48 3.236 0.134 3.268 17729 20 1 4 "Average Difference" HA 56 0.466 0.142 0.448 17729 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 17729 22 1 4 "Average Difference" CA 50 1.041 -0.052 1.050 17729 23 1 4 "Average Difference" CB 43 1.256 0.106 1.266 17729 24 1 4 "Average Difference" HN 48 0.570 0.100 0.567 17729 25 1 5 "Average Difference" N 48 2.899 -0.036 2.930 17729 26 1 5 "Average Difference" HA 56 0.477 0.139 0.461 17729 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 17729 28 1 5 "Average Difference" CA 50 1.110 -0.104 1.116 17729 29 1 5 "Average Difference" CB 43 1.312 0.238 1.306 17729 30 1 5 "Average Difference" HN 48 0.637 0.095 0.637 17729 31 1 6 "Average Difference" N 48 3.371 0.068 3.406 17729 32 1 6 "Average Difference" HA 56 0.497 0.168 0.472 17729 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 17729 34 1 6 "Average Difference" CA 50 1.214 -0.174 1.214 17729 35 1 6 "Average Difference" CB 43 1.342 0.126 1.352 17729 36 1 6 "Average Difference" HN 48 0.603 0.144 0.592 17729 37 1 7 "Average Difference" N 48 2.902 0.116 2.931 17729 38 1 7 "Average Difference" HA 56 0.494 0.133 0.481 17729 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 17729 40 1 7 "Average Difference" CA 50 1.080 -0.053 1.090 17729 41 1 7 "Average Difference" CB 43 1.455 0.253 1.450 17729 42 1 7 "Average Difference" HN 48 0.628 0.105 0.626 17729 43 1 8 "Average Difference" N 48 3.266 0.224 3.293 17729 44 1 8 "Average Difference" HA 56 0.493 0.151 0.474 17729 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 17729 46 1 8 "Average Difference" CA 50 1.132 -0.150 1.134 17729 47 1 8 "Average Difference" CB 43 1.236 0.112 1.246 17729 48 1 8 "Average Difference" HN 48 0.629 0.108 0.627 17729 49 1 9 "Average Difference" N 48 3.200 0.157 3.230 17729 50 1 9 "Average Difference" HA 56 0.473 0.138 0.457 17729 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 17729 52 1 9 "Average Difference" CA 50 1.134 -0.102 1.141 17729 53 1 9 "Average Difference" CB 43 1.280 0.071 1.293 17729 54 1 9 "Average Difference" HN 48 0.624 0.095 0.623 17729 55 1 10 "Average Difference" N 48 2.839 0.082 2.867 17729 56 1 10 "Average Difference" HA 56 0.472 0.153 0.450 17729 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 17729 58 1 10 "Average Difference" CA 50 1.154 -0.216 1.145 17729 59 1 10 "Average Difference" CB 43 1.445 0.258 1.438 17729 60 1 10 "Average Difference" HN 48 0.667 0.077 0.670 17729 61 1 11 "Average Difference" N 48 2.876 -0.018 2.906 17729 62 1 11 "Average Difference" HA 56 0.504 0.157 0.483 17729 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 17729 64 1 11 "Average Difference" CA 50 1.026 -0.088 1.032 17729 65 1 11 "Average Difference" CB 43 1.350 0.134 1.359 17729 66 1 11 "Average Difference" HN 48 0.610 0.076 0.612 17729 67 1 12 "Average Difference" N 48 3.072 -0.050 3.105 17729 68 1 12 "Average Difference" HA 56 0.479 0.133 0.464 17729 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 17729 70 1 12 "Average Difference" CA 50 1.023 -0.146 1.023 17729 71 1 12 "Average Difference" CB 43 1.305 0.236 1.298 17729 72 1 12 "Average Difference" HN 48 0.600 0.087 0.600 17729 73 1 13 "Average Difference" N 48 2.933 -0.188 2.958 17729 74 1 13 "Average Difference" HA 56 0.477 0.141 0.459 17729 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 17729 76 1 13 "Average Difference" CA 50 1.122 -0.125 1.127 17729 77 1 13 "Average Difference" CB 43 1.449 0.391 1.412 17729 78 1 13 "Average Difference" HN 48 0.651 0.120 0.647 17729 79 1 14 "Average Difference" N 48 3.269 0.298 3.290 17729 80 1 14 "Average Difference" HA 56 0.481 0.141 0.463 17729 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 17729 82 1 14 "Average Difference" CA 50 1.151 -0.088 1.160 17729 83 1 14 "Average Difference" CB 43 1.398 0.152 1.407 17729 84 1 14 "Average Difference" HN 48 0.613 0.161 0.598 17729 85 1 15 "Average Difference" N 48 2.887 0.161 2.913 17729 86 1 15 "Average Difference" HA 56 0.487 0.137 0.471 17729 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 17729 88 1 15 "Average Difference" CA 50 1.091 -0.086 1.098 17729 89 1 15 "Average Difference" CB 43 1.366 0.166 1.372 17729 90 1 15 "Average Difference" HN 48 0.580 0.091 0.579 17729 91 1 16 "Average Difference" N 48 2.747 0.304 2.759 17729 92 1 16 "Average Difference" HA 56 0.496 0.138 0.481 17729 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 17729 94 1 16 "Average Difference" CA 50 1.112 -0.119 1.117 17729 95 1 16 "Average Difference" CB 43 1.541 0.204 1.545 17729 96 1 16 "Average Difference" HN 48 0.667 0.109 0.665 17729 97 1 17 "Average Difference" N 48 2.940 -0.110 2.969 17729 98 1 17 "Average Difference" HA 56 0.488 0.162 0.464 17729 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 17729 100 1 17 "Average Difference" CA 50 1.134 -0.151 1.135 17729 101 1 17 "Average Difference" CB 43 1.368 0.265 1.358 17729 102 1 17 "Average Difference" HN 48 0.609 0.090 0.608 17729 103 1 18 "Average Difference" N 48 3.049 0.109 3.079 17729 104 1 18 "Average Difference" HA 56 0.504 0.163 0.481 17729 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 17729 106 1 18 "Average Difference" CA 50 1.154 -0.125 1.159 17729 107 1 18 "Average Difference" CB 43 1.234 0.206 1.231 17729 108 1 18 "Average Difference" HN 48 0.636 0.139 0.627 17729 109 1 19 "Average Difference" N 48 2.964 0.090 2.994 17729 110 1 19 "Average Difference" HA 56 0.485 0.148 0.466 17729 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 17729 112 1 19 "Average Difference" CA 50 1.120 -0.216 1.110 17729 113 1 19 "Average Difference" CB 43 1.251 0.181 1.252 17729 114 1 19 "Average Difference" HN 48 0.602 0.076 0.603 17729 115 1 20 "Average Difference" N 48 2.858 0.315 2.871 17729 116 1 20 "Average Difference" HA 56 0.471 0.144 0.452 17729 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 17729 118 1 20 "Average Difference" CA 50 1.070 -0.055 1.080 17729 119 1 20 "Average Difference" CB 43 1.338 0.269 1.327 17729 120 1 20 "Average Difference" HN 48 0.636 0.084 0.637 17729 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 17729 _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 7 7 HIS N N -3 120.845 120.845 119.909 0.936 17729 2 1 . 1 1 7 7 HIS HA H -3 4.532 4.532 4.523 0.009 17729 3 1 . 1 1 7 7 HIS CA C -3 55.523 55.523 56.029 -0.506 17729 4 1 . 1 1 7 7 HIS CB C -3 29.612 29.612 29.786 -0.174 17729 5 1 . 1 1 7 7 HIS H H -3 8.599 8.599 8.384 0.215 17729 6 1 . 1 1 8 8 SER N N -2 117.754 117.754 118.440 -0.686 17729 7 1 . 1 1 8 8 SER HA H -2 4.295 4.295 4.308 -0.013 17729 8 1 . 1 1 8 8 SER CA C -2 58.301 58.301 59.705 -1.404 17729 9 1 . 1 1 8 8 SER CB C -2 63.759 63.759 64.120 -0.361 17729 10 1 . 1 1 8 8 SER H H -2 8.407 8.407 8.070 0.337 17729 11 1 . 1 1 9 9 MET N N -1 122.201 122.201 118.619 3.582 17729 12 1 . 1 1 9 9 MET HA H -1 4.371 4.371 4.457 -0.086 17729 13 1 . 1 1 9 9 MET CA C -1 55.513 55.513 55.530 -0.017 17729 14 1 . 1 1 9 9 MET CB C -1 32.610 32.610 34.020 -1.410 17729 15 1 . 1 1 9 9 MET H H -1 8.467 8.467 7.801 0.666 17729 16 1 . 1 1 10 10 GLY N N 0 109.518 109.518 109.047 0.471 17729 17 1 . 1 1 10 10 GLY CA C 0 45.367 45.367 44.982 0.385 17729 18 1 . 1 1 10 10 GLY H H 0 8.303 8.303 8.373 -0.070 17729 19 1 . 1 1 11 11 ASN N N 1 118.803 118.803 120.599 -1.796 17729 20 1 . 1 1 11 11 ASN HA H 1 4.606 4.606 4.859 -0.253 17729 21 1 . 1 1 11 11 ASN CA C 1 53.256 53.256 52.979 0.277 17729 22 1 . 1 1 11 11 ASN CB C 1 38.894 38.894 39.760 -0.866 17729 23 1 . 1 1 11 11 ASN H H 1 8.275 8.275 8.418 -0.143 17729 24 1 . 1 1 12 12 SER N N 2 115.840 115.840 117.050 -1.210 17729 25 1 . 1 1 12 12 SER HA H 2 4.310 4.310 4.521 -0.211 17729 26 1 . 1 1 12 12 SER CA C 2 58.559 58.559 58.486 0.073 17729 27 1 . 1 1 12 12 SER CB C 2 63.659 63.659 63.763 -0.104 17729 28 1 . 1 1 12 12 SER H H 2 8.224 8.224 8.360 -0.136 17729 29 1 . 1 1 13 13 SER N N 3 117.557 117.557 117.772 -0.215 17729 30 1 . 1 1 13 13 SER HA H 3 4.304 4.304 4.369 -0.065 17729 31 1 . 1 1 13 13 SER CA C 3 58.541 58.541 58.764 -0.223 17729 32 1 . 1 1 13 13 SER CB C 3 63.661 63.661 63.588 0.073 17729 33 1 . 1 1 13 13 SER H H 3 8.228 8.228 7.929 0.299 17729 34 1 . 1 1 14 14 LYS N N 4 122.301 122.301 122.412 -0.111 17729 35 1 . 1 1 14 14 LYS HA H 4 4.181 4.181 4.260 -0.079 17729 36 1 . 1 1 14 14 LYS CA C 4 56.483 56.483 56.145 0.338 17729 37 1 . 1 1 14 14 LYS CB C 4 32.782 32.782 33.647 -0.865 17729 38 1 . 1 1 14 14 LYS H H 4 8.192 8.192 7.921 0.271 17729 39 1 . 1 1 15 15 GLY N N 5 109.122 109.122 108.388 0.734 17729 40 1 . 1 1 15 15 GLY CA C 5 45.543 45.543 45.318 0.225 17729 41 1 . 1 1 15 15 GLY H H 5 8.275 8.275 8.392 -0.117 17729 42 1 . 1 1 16 16 VAL N N 6 117.135 117.135 122.816 -5.681 17729 43 1 . 1 1 16 16 VAL HA H 6 4.415 4.415 4.202 0.213 17729 44 1 . 1 1 16 16 VAL CA C 6 60.773 60.773 59.691 1.082 17729 45 1 . 1 1 16 16 VAL CB C 6 33.830 33.830 33.778 0.053 17729 46 1 . 1 1 16 16 VAL H H 6 7.522 7.522 7.668 -0.146 17729 47 1 . 1 1 17 17 TYR N N 7 120.317 120.317 118.992 1.325 17729 48 1 . 1 1 17 17 TYR HA H 7 4.381 4.381 5.357 -0.976 17729 49 1 . 1 1 17 17 TYR CA C 7 56.492 56.492 55.589 0.903 17729 50 1 . 1 1 17 17 TYR CB C 7 39.131 39.131 40.778 -1.647 17729 51 1 . 1 1 17 17 TYR H H 7 7.929 7.929 8.293 -0.364 17729 52 1 . 1 1 18 18 TYR N N 8 117.105 117.105 120.517 -3.412 17729 53 1 . 1 1 18 18 TYR HA H 8 5.326 5.326 5.228 0.098 17729 54 1 . 1 1 18 18 TYR CA C 8 56.891 56.891 58.413 -1.522 17729 55 1 . 1 1 18 18 TYR CB C 8 41.298 41.298 40.589 0.709 17729 56 1 . 1 1 18 18 TYR H H 8 8.646 8.646 9.382 -0.736 17729 57 1 . 1 1 19 19 ARG N N 9 122.698 122.698 124.648 -1.950 17729 58 1 . 1 1 19 19 ARG HA H 9 5.549 5.549 5.384 0.165 17729 59 1 . 1 1 19 19 ARG CA C 9 54.797 54.797 54.173 0.624 17729 60 1 . 1 1 19 19 ARG CB C 9 35.578 35.578 34.320 1.258 17729 61 1 . 1 1 19 19 ARG H H 9 9.373 9.373 8.568 0.805 17729 62 1 . 1 1 20 20 ASN N N 10 122.244 122.244 122.094 0.150 17729 63 1 . 1 1 20 20 ASN HA H 10 4.952 4.952 4.715 0.237 17729 64 1 . 1 1 20 20 ASN CA C 10 49.964 49.964 51.430 -1.466 17729 65 1 . 1 1 20 20 ASN CB C 10 38.555 38.555 40.695 -2.140 17729 66 1 . 1 1 20 20 ASN H H 10 7.651 7.651 7.770 -0.119 17729 67 1 . 1 1 21 21 GLU N N 11 118.795 118.795 118.986 -0.191 17729 68 1 . 1 1 21 21 GLU HA H 11 3.922 3.922 3.960 -0.038 17729 69 1 . 1 1 21 21 GLU CA C 11 58.786 58.786 58.968 -0.182 17729 70 1 . 1 1 21 21 GLU CB C 11 28.995 28.995 28.652 0.343 17729 71 1 . 1 1 21 21 GLU H H 11 8.889 8.889 8.653 0.236 17729 72 1 . 1 1 22 22 GLU N N 12 116.576 116.576 118.795 -2.219 17729 73 1 . 1 1 22 22 GLU HA H 12 4.122 4.122 4.080 0.042 17729 74 1 . 1 1 22 22 GLU CA C 12 56.230 56.230 56.391 -0.161 17729 75 1 . 1 1 22 22 GLU CB C 12 29.389 29.389 29.883 -0.494 17729 76 1 . 1 1 22 22 GLU H H 12 7.280 7.280 8.288 -1.008 17729 77 1 . 1 1 23 23 GLY N N 13 106.901 106.901 107.253 -0.352 17729 78 1 . 1 1 23 23 GLY CA C 13 45.135 45.135 45.106 0.029 17729 79 1 . 1 1 23 23 GLY H H 13 7.732 7.732 7.720 0.012 17729 80 1 . 1 1 24 24 GLN N N 14 121.137 121.137 119.118 2.019 17729 81 1 . 1 1 24 24 GLN HA H 14 4.126 4.126 4.338 -0.212 17729 82 1 . 1 1 24 24 GLN CA C 14 56.109 56.109 55.676 0.433 17729 83 1 . 1 1 24 24 GLN CB C 14 28.095 28.095 28.977 -0.882 17729 84 1 . 1 1 24 24 GLN H H 14 7.737 7.737 7.784 -0.047 17729 85 1 . 1 1 25 25 THR N N 15 109.710 109.710 110.862 -1.152 17729 86 1 . 1 1 25 25 THR HA H 15 5.829 5.829 5.858 -0.029 17729 87 1 . 1 1 25 25 THR CA C 15 60.280 60.280 60.308 -0.028 17729 88 1 . 1 1 25 25 THR CB C 15 73.126 73.126 71.166 1.960 17729 89 1 . 1 1 25 25 THR H H 15 8.351 8.351 8.371 -0.020 17729 90 1 . 1 1 26 26 TRP N N 16 122.132 122.132 126.383 -4.251 17729 91 1 . 1 1 26 26 TRP HA H 16 5.275 5.275 5.197 0.078 17729 92 1 . 1 1 26 26 TRP CA C 16 56.638 56.638 56.158 0.480 17729 93 1 . 1 1 26 26 TRP CB C 16 32.266 32.266 32.068 0.198 17729 94 1 . 1 1 26 26 TRP H H 16 9.480 9.480 9.191 0.289 17729 95 1 . 1 1 27 27 SER N N 17 124.023 124.023 123.791 0.232 17729 96 1 . 1 1 27 27 SER HA H 17 4.231 4.231 4.511 -0.280 17729 97 1 . 1 1 27 27 SER CA C 17 59.522 59.522 60.310 -0.788 17729 98 1 . 1 1 27 27 SER CB C 17 64.161 64.161 63.663 0.498 17729 99 1 . 1 1 27 27 SER H H 17 8.802 8.802 9.024 -0.222 17729 100 1 . 1 1 28 28 GLY CA C 18 44.228 44.228 44.113 0.115 17729 101 1 . 1 1 29 29 VAL N N 19 117.282 117.282 118.237 -0.955 17729 102 1 . 1 1 29 29 VAL HA H 19 3.799 3.799 4.408 -0.609 17729 103 1 . 1 1 29 29 VAL CA C 19 60.724 60.724 60.620 0.104 17729 104 1 . 1 1 29 29 VAL CB C 19 34.256 34.256 33.487 0.769 17729 105 1 . 1 1 29 29 VAL H H 19 6.540 6.540 7.449 -0.909 17729 106 1 . 1 1 30 30 GLY N N 20 111.415 111.415 112.213 -0.798 17729 107 1 . 1 1 30 30 GLY CA C 20 44.618 44.618 45.467 -0.849 17729 108 1 . 1 1 30 30 GLY H H 20 8.348 8.348 8.616 -0.268 17729 109 1 . 1 1 31 31 ARG N N 21 118.607 118.607 121.514 -2.907 17729 110 1 . 1 1 31 31 ARG HA H 21 3.598 3.598 4.215 -0.617 17729 111 1 . 1 1 31 31 ARG CA C 21 57.420 57.420 56.271 1.149 17729 112 1 . 1 1 31 31 ARG H H 21 6.840 6.840 8.509 -1.669 17729 113 1 . 1 1 32 32 GLN N N 22 119.299 119.299 117.963 1.336 17729 114 1 . 1 1 32 32 GLN HA H 22 2.702 2.702 3.551 -0.849 17729 115 1 . 1 1 32 32 GLN CA C 22 52.780 52.780 52.623 0.157 17729 116 1 . 1 1 32 32 GLN CB C 22 27.170 27.170 29.409 -2.239 17729 117 1 . 1 1 32 32 GLN H H 22 6.214 6.214 8.148 -1.934 17729 118 1 . 1 1 33 33 PRO HA H 23 4.387 4.387 4.216 0.171 17729 119 1 . 1 1 33 33 PRO CA C 23 60.514 60.514 61.815 -1.301 17729 120 1 . 1 1 33 33 PRO CB C 23 32.182 32.182 32.087 0.095 17729 121 1 . 1 1 34 34 ARG N N 24 123.469 123.469 120.104 3.365 17729 122 1 . 1 1 34 34 ARG HA H 24 3.482 3.482 3.896 -0.414 17729 123 1 . 1 1 34 34 ARG CA C 24 59.864 59.864 59.135 0.729 17729 124 1 . 1 1 34 34 ARG CB C 24 29.478 29.478 29.588 -0.110 17729 125 1 . 1 1 34 34 ARG H H 24 9.154 9.154 8.627 0.527 17729 126 1 . 1 1 35 35 TRP N N 25 113.687 113.687 117.168 -3.481 17729 127 1 . 1 1 35 35 TRP HA H 25 4.094 4.094 4.534 -0.440 17729 128 1 . 1 1 35 35 TRP CA C 25 58.573 58.573 56.767 1.806 17729 129 1 . 1 1 35 35 TRP CB C 25 27.025 27.025 28.184 -1.159 17729 130 1 . 1 1 35 35 TRP H H 25 7.813 7.813 7.586 0.227 17729 131 1 . 1 1 36 36 LEU N N 26 125.176 125.176 123.417 1.759 17729 132 1 . 1 1 36 36 LEU HA H 26 3.284 3.284 3.841 -0.557 17729 133 1 . 1 1 36 36 LEU CA C 26 56.386 56.386 57.724 -1.338 17729 134 1 . 1 1 36 36 LEU CB C 26 40.308 40.308 40.854 -0.546 17729 135 1 . 1 1 36 36 LEU H H 26 5.622 5.622 7.117 -1.495 17729 136 1 . 1 1 37 37 LYS N N 27 119.347 119.347 118.218 1.129 17729 137 1 . 1 1 37 37 LYS HA H 27 3.466 3.466 3.902 -0.436 17729 138 1 . 1 1 37 37 LYS CA C 27 59.677 59.677 59.442 0.235 17729 139 1 . 1 1 37 37 LYS CB C 27 31.577 31.577 31.888 -0.311 17729 140 1 . 1 1 37 37 LYS H H 27 7.264 7.264 7.464 -0.200 17729 141 1 . 1 1 38 38 GLU N N 28 116.166 116.166 119.461 -3.295 17729 142 1 . 1 1 38 38 GLU HA H 28 3.738 3.738 4.044 -0.306 17729 143 1 . 1 1 38 38 GLU CA C 28 59.145 59.145 58.980 0.165 17729 144 1 . 1 1 38 38 GLU CB C 28 29.180 29.180 29.034 0.146 17729 145 1 . 1 1 38 38 GLU H H 28 8.355 8.355 7.806 0.549 17729 146 1 . 1 1 39 39 ALA N N 29 122.540 122.540 120.889 1.651 17729 147 1 . 1 1 39 39 ALA HA H 29 4.187 4.187 4.138 0.049 17729 148 1 . 1 1 39 39 ALA CA C 29 55.364 55.364 54.665 0.699 17729 149 1 . 1 1 39 39 ALA CB C 29 18.505 18.505 18.583 -0.078 17729 150 1 . 1 1 39 39 ALA H H 29 7.220 7.220 7.877 -0.657 17729 151 1 . 1 1 40 40 LEU N N 30 119.110 119.110 120.673 -1.563 17729 152 1 . 1 1 40 40 LEU HA H 30 4.217 4.217 4.583 -0.366 17729 153 1 . 1 1 40 40 LEU CA C 30 57.252 57.252 57.792 -0.540 17729 154 1 . 1 1 40 40 LEU CB C 30 40.193 40.193 42.589 -2.396 17729 155 1 . 1 1 40 40 LEU H H 30 8.143 8.143 7.802 0.341 17729 156 1 . 1 1 41 41 LEU N N 31 121.655 121.655 115.543 6.112 17729 157 1 . 1 1 41 41 LEU HA H 31 4.042 4.042 4.201 -0.159 17729 158 1 . 1 1 41 41 LEU CA C 31 57.247 57.247 56.929 0.318 17729 159 1 . 1 1 41 41 LEU CB C 31 41.660 41.660 41.104 0.556 17729 160 1 . 1 1 41 41 LEU H H 31 7.754 7.754 8.246 -0.492 17729 161 1 . 1 1 42 42 ASN N N 32 116.379 116.379 117.482 -1.103 17729 162 1 . 1 1 42 42 ASN HA H 32 4.746 4.746 4.625 0.121 17729 163 1 . 1 1 42 42 ASN CA C 32 53.052 53.052 53.960 -0.908 17729 164 1 . 1 1 42 42 ASN CB C 32 39.237 39.237 39.095 0.142 17729 165 1 . 1 1 42 42 ASN H H 32 7.475 7.475 7.804 -0.328 17729 166 1 . 1 1 43 43 GLY N N 33 106.130 106.130 107.472 -1.342 17729 167 1 . 1 1 43 43 GLY CA C 33 45.811 45.811 44.957 0.854 17729 168 1 . 1 1 43 43 GLY H H 33 7.674 7.674 7.836 -0.162 17729 169 1 . 1 1 44 44 MET N N 34 118.621 118.621 116.502 2.119 17729 170 1 . 1 1 44 44 MET HA H 34 4.527 4.527 4.985 -0.458 17729 171 1 . 1 1 44 44 MET CA C 34 55.077 55.077 54.276 0.801 17729 172 1 . 1 1 44 44 MET CB C 34 32.646 32.646 35.743 -3.097 17729 173 1 . 1 1 44 44 MET H H 34 7.731 7.731 7.444 0.287 17729 174 1 . 1 1 45 45 LYS N N 35 117.415 117.415 120.870 -3.455 17729 175 1 . 1 1 45 45 LYS HA H 35 4.673 4.673 4.537 0.136 17729 176 1 . 1 1 45 45 LYS CA C 35 54.117 54.117 55.963 -1.846 17729 177 1 . 1 1 45 45 LYS CB C 35 34.837 34.837 33.339 1.498 17729 178 1 . 1 1 45 45 LYS H H 35 8.594 8.594 8.614 -0.020 17729 179 1 . 1 1 46 46 LYS N N 36 122.938 122.938 121.287 1.651 17729 180 1 . 1 1 46 46 LYS HA H 36 3.816 3.816 3.164 0.652 17729 181 1 . 1 1 46 46 LYS CA C 36 61.319 61.319 58.726 2.593 17729 182 1 . 1 1 46 46 LYS CB C 36 32.233 32.233 31.459 0.774 17729 183 1 . 1 1 46 46 LYS H H 36 9.050 9.050 8.794 0.256 17729 184 1 . 1 1 47 47 GLU N N 37 114.163 114.163 118.961 -4.798 17729 185 1 . 1 1 47 47 GLU HA H 37 4.049 4.049 4.112 -0.063 17729 186 1 . 1 1 47 47 GLU CA C 37 59.738 59.738 59.064 0.674 17729 187 1 . 1 1 47 47 GLU CB C 37 28.530 28.530 28.604 -0.074 17729 188 1 . 1 1 47 47 GLU H H 37 9.129 9.129 8.633 0.496 17729 189 1 . 1 1 48 48 ASP N N 38 119.868 119.868 119.087 0.781 17729 190 1 . 1 1 48 48 ASP HA H 38 4.202 4.202 4.389 -0.187 17729 191 1 . 1 1 48 48 ASP CA C 38 56.900 56.900 57.018 -0.118 17729 192 1 . 1 1 48 48 ASP CB C 38 40.180 40.180 41.356 -1.176 17729 193 1 . 1 1 48 48 ASP H H 38 7.829 7.829 7.763 0.066 17729 194 1 . 1 1 49 49 PHE N N 39 116.115 116.115 112.886 3.229 17729 195 1 . 1 1 49 49 PHE HA H 39 4.745 4.745 4.947 -0.202 17729 196 1 . 1 1 49 49 PHE CA C 39 57.464 57.464 55.140 2.324 17729 197 1 . 1 1 49 49 PHE CB C 39 40.396 40.396 38.087 2.309 17729 198 1 . 1 1 49 49 PHE H H 39 7.909 7.909 7.017 0.892 17729 199 1 . 1 1 50 50 LEU N N 40 122.224 122.224 124.013 -1.789 17729 200 1 . 1 1 50 50 LEU HA H 40 3.896 3.896 4.314 -0.418 17729 201 1 . 1 1 50 50 LEU CA C 40 56.197 56.197 54.395 1.802 17729 202 1 . 1 1 50 50 LEU CB C 40 43.590 43.590 42.365 1.225 17729 203 1 . 1 1 50 50 LEU H H 40 6.974 6.974 7.435 -0.461 17729 204 1 . 1 1 51 51 VAL N N 41 127.077 127.077 125.343 1.734 17729 205 1 . 1 1 51 51 VAL HA H 41 3.862 3.862 4.369 -0.507 17729 206 1 . 1 1 51 51 VAL CA C 41 61.739 61.739 60.245 1.494 17729 207 1 . 1 1 51 51 VAL CB C 41 33.333 33.333 34.597 -1.264 17729 208 1 . 1 1 51 51 VAL H H 41 8.648 8.648 8.531 0.117 17729 209 1 . 1 1 52 52 LYS N N 42 123.896 123.896 124.039 -0.143 17729 210 1 . 1 1 52 52 LYS HA H 42 4.387 4.387 4.403 -0.016 17729 211 1 . 1 1 52 52 LYS CA C 42 55.341 55.341 54.353 0.988 17729 212 1 . 1 1 52 52 LYS CB C 42 33.813 33.813 34.414 -0.601 17729 213 1 . 1 1 52 52 LYS H H 42 8.077 8.077 8.170 -0.093 17729 214 1 . 1 1 53 53 ASP N N 43 122.944 122.944 119.053 3.891 17729 215 1 . 1 1 53 53 ASP HA H 43 4.534 4.534 4.427 0.107 17729 216 1 . 1 1 53 53 ASP CA C 43 54.327 54.327 56.487 -2.160 17729 217 1 . 1 1 53 53 ASP CB C 43 41.138 41.138 41.192 -0.054 17729 218 1 . 1 1 53 53 ASP H H 43 8.332 8.332 8.292 0.040 17729 219 1 . 1 1 54 54 THR N N 44 113.734 113.734 112.860 0.874 17729 220 1 . 1 1 54 54 THR HA H 44 4.184 4.184 4.406 -0.222 17729 221 1 . 1 1 54 54 THR CA C 44 61.564 61.564 61.608 -0.044 17729 222 1 . 1 1 54 54 THR CB C 44 69.719 69.719 70.137 -0.418 17729 223 1 . 1 1 54 54 THR H H 44 7.950 7.950 7.597 0.353 17729 224 1 . 1 1 55 55 GLU N N 45 122.650 122.650 120.825 1.825 17729 225 1 . 1 1 55 55 GLU HA H 45 4.163 4.163 3.934 0.229 17729 226 1 . 1 1 55 55 GLU CA C 45 56.427 56.427 57.252 -0.825 17729 227 1 . 1 1 55 55 GLU CB C 45 30.177 30.177 28.229 1.948 17729 228 1 . 1 1 55 55 GLU H H 45 8.289 8.289 8.763 -0.474 17729 229 1 . 1 1 56 56 GLU N N 46 121.892 121.892 118.802 3.090 17729 230 1 . 1 1 56 56 GLU HA H 46 4.145 4.145 4.406 -0.261 17729 231 1 . 1 1 56 56 GLU CA C 46 56.355 56.355 55.858 0.497 17729 232 1 . 1 1 56 56 GLU CB C 46 30.442 30.442 30.561 -0.119 17729 233 1 . 1 1 56 56 GLU H H 46 8.192 8.192 8.204 -0.012 17729 stop_ save_