data_19646 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 19646 _Entry.PDB_ID 2MHP 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 19646 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.032 0.282 19646 2 1 1 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.310 0.260 19646 3 1 1 . 1 1 2 2 ALA CB C 2 19.315 19.315 18.123 1.192 19646 4 1 1 . 1 1 3 3 MET HA H 3 4.438 4.438 4.555 -0.117 19646 5 1 1 . 1 1 3 3 MET CA C 3 55.752 55.752 55.002 0.750 19646 6 1 1 . 1 1 3 3 MET CB C 3 32.785 32.785 33.040 -0.255 19646 7 1 1 . 1 1 6 6 CYS N N 6 123.547 123.547 118.782 4.765 19646 8 1 1 . 1 1 6 6 CYS H H 6 8.184 8.184 7.817 0.367 19646 9 1 1 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.403 0.162 19646 10 1 1 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.688 -0.610 19646 11 1 1 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.336 -0.700 19646 12 1 1 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.454 0.110 19646 13 1 1 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.427 1.580 19646 14 1 1 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.807 0.825 19646 15 1 1 . 1 1 10 10 MET N N 10 123.176 123.176 119.595 3.581 19646 16 1 1 . 1 1 10 10 MET HA H 10 4.346 4.346 4.725 -0.379 19646 17 1 1 . 1 1 10 10 MET CA C 10 57.932 57.932 55.957 1.975 19646 18 1 1 . 1 1 10 10 MET CB C 10 33.859 33.859 34.043 -0.184 19646 19 1 1 . 1 1 10 10 MET H H 10 8.759 8.759 8.714 0.045 19646 20 1 1 . 1 1 11 11 VAL N N 11 116.266 116.266 119.212 -2.946 19646 21 1 1 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.342 -0.041 19646 22 1 1 . 1 1 11 11 VAL CA C 11 59.732 59.732 60.191 -0.459 19646 23 1 1 . 1 1 11 11 VAL CB C 11 35.145 35.145 32.713 2.432 19646 24 1 1 . 1 1 11 11 VAL H H 11 8.855 8.855 7.865 0.990 19646 25 1 1 . 1 1 12 12 LYS N N 12 125.383 125.383 127.866 -2.483 19646 26 1 1 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.808 -0.437 19646 27 1 1 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.967 0.748 19646 28 1 1 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.355 -0.185 19646 29 1 1 . 1 1 12 12 LYS H H 12 8.448 8.448 8.491 -0.043 19646 30 1 1 . 1 1 13 13 LEU N N 13 132.136 132.136 125.129 7.007 19646 31 1 1 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.906 -0.357 19646 32 1 1 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.361 -0.249 19646 33 1 1 . 1 1 13 13 LEU CB C 13 43.288 43.288 44.692 -1.404 19646 34 1 1 . 1 1 13 13 LEU H H 13 9.145 9.145 8.985 0.160 19646 35 1 1 . 1 1 14 14 VAL N N 14 127.590 127.590 117.552 10.038 19646 36 1 1 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.420 -0.271 19646 37 1 1 . 1 1 14 14 VAL CA C 14 61.132 61.132 60.256 0.876 19646 38 1 1 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.441 -2.076 19646 39 1 1 . 1 1 14 14 VAL H H 14 8.578 8.578 7.962 0.616 19646 40 1 1 . 1 1 15 15 CYS N N 15 129.201 129.201 124.202 4.999 19646 41 1 1 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.837 -0.546 19646 42 1 1 . 1 1 15 15 CYS CA C 15 56.014 56.014 57.286 -1.272 19646 43 1 1 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.296 13.786 19646 44 1 1 . 1 1 15 15 CYS H H 15 8.643 8.643 8.606 0.037 19646 45 1 1 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.335 0.162 19646 46 1 1 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.025 -0.675 19646 47 1 1 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.450 -0.298 19646 48 1 1 . 1 1 17 17 ALA N N 17 124.507 124.507 121.322 3.185 19646 49 1 1 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.065 0.055 19646 50 1 1 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.276 -0.859 19646 51 1 1 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.495 0.387 19646 52 1 1 . 1 1 17 17 ALA H H 17 8.553 8.553 8.308 0.245 19646 53 1 1 . 1 1 18 18 ASP N N 18 114.322 114.322 115.589 -1.267 19646 54 1 1 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.750 -0.245 19646 55 1 1 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.689 -0.035 19646 56 1 1 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.555 -0.168 19646 57 1 1 . 1 1 18 18 ASP H H 18 8.116 8.116 8.285 -0.169 19646 58 1 1 . 1 1 19 19 ASN N N 19 115.834 115.834 115.152 0.682 19646 59 1 1 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.491 0.165 19646 60 1 1 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.122 0.108 19646 61 1 1 . 1 1 19 19 ASN CB C 19 38.076 38.076 38.130 -0.054 19646 62 1 1 . 1 1 19 19 ASN H H 19 7.669 7.669 8.038 -0.369 19646 63 1 1 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.176 0.112 19646 64 1 1 . 1 1 20 20 LEU CA C 20 55.807 55.807 57.195 -1.388 19646 65 1 1 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.026 0.732 19646 66 1 1 . 1 1 21 21 ARG N N 21 117.867 117.867 119.858 -1.991 19646 67 1 1 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.023 0.280 19646 68 1 1 . 1 1 21 21 ARG CA C 21 55.632 55.632 58.436 -2.804 19646 69 1 1 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.020 -0.288 19646 70 1 1 . 1 1 21 21 ARG H H 21 7.897 7.897 8.245 -0.348 19646 71 1 1 . 1 1 22 22 ALA N N 22 123.746 123.746 118.386 5.360 19646 72 1 1 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.358 -0.143 19646 73 1 1 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.506 0.755 19646 74 1 1 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.141 1.325 19646 75 1 1 . 1 1 22 22 ALA H H 22 7.345 7.345 7.989 -0.644 19646 76 1 1 . 1 1 23 23 GLU N N 23 119.157 119.157 115.813 3.344 19646 77 1 1 . 1 1 23 23 GLU HA H 23 4.542 4.542 3.875 0.667 19646 78 1 1 . 1 1 23 23 GLU CA C 23 56.544 56.544 57.811 -1.267 19646 79 1 1 . 1 1 23 23 GLU H H 23 8.061 8.061 8.259 -0.198 19646 80 1 1 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.207 0.108 19646 81 1 1 . 1 1 25 25 LEU CA C 25 55.313 55.313 56.822 -1.508 19646 82 1 1 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.019 0.133 19646 83 1 1 . 1 1 26 26 GLU N N 26 121.770 121.770 118.231 3.539 19646 84 1 1 . 1 1 26 26 GLU H H 26 8.165 8.165 7.944 0.221 19646 85 1 1 . 1 1 28 28 THR CB C 28 70.366 70.366 70.740 -0.374 19646 86 1 1 . 1 1 29 29 LYS N N 29 128.269 128.269 123.119 5.150 19646 87 1 1 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.511 0.548 19646 88 1 1 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.918 -1.044 19646 89 1 1 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.734 0.864 19646 90 1 1 . 1 1 29 29 LYS H H 29 8.762 8.762 8.439 0.323 19646 91 1 1 . 1 1 30 30 THR N N 30 116.019 116.019 117.294 -1.275 19646 92 1 1 . 1 1 30 30 THR HA H 30 5.450 5.450 4.715 0.735 19646 93 1 1 . 1 1 30 30 THR CA C 30 58.958 58.958 60.501 -1.543 19646 94 1 1 . 1 1 30 30 THR CB C 30 72.724 72.724 71.400 1.324 19646 95 1 1 . 1 1 30 30 THR H H 30 9.410 9.410 7.947 1.463 19646 96 1 1 . 1 1 31 31 CYS N N 31 115.821 115.821 122.947 -7.126 19646 97 1 1 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.266 0.110 19646 98 1 1 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.274 -3.794 19646 99 1 1 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.308 10.008 19646 100 1 1 . 1 1 31 31 CYS H H 31 8.587 8.587 9.142 -0.555 19646 101 1 1 . 1 1 32 32 GLN N N 32 115.926 115.926 117.769 -1.843 19646 102 1 1 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.208 -0.081 19646 103 1 1 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.940 0.162 19646 104 1 1 . 1 1 32 32 GLN CB C 32 29.341 29.341 29.035 0.305 19646 105 1 1 . 1 1 32 32 GLN H H 32 8.303 8.303 8.207 0.096 19646 106 1 1 . 1 1 33 33 ASN N N 33 117.107 117.107 116.178 0.929 19646 107 1 1 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.854 -0.094 19646 108 1 1 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.764 -0.837 19646 109 1 1 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.189 0.136 19646 110 1 1 . 1 1 33 33 ASN H H 33 7.925 7.925 7.870 0.055 19646 111 1 1 . 1 1 34 34 TYR N N 34 120.190 120.190 120.927 -0.737 19646 112 1 1 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.125 -0.240 19646 113 1 1 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.456 2.323 19646 114 1 1 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.757 0.321 19646 115 1 1 . 1 1 34 34 TYR H H 34 7.310 7.310 8.547 -1.237 19646 116 1 1 . 1 1 35 35 ASP N N 35 113.579 113.579 116.404 -2.825 19646 117 1 1 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.677 -0.170 19646 118 1 1 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.422 0.060 19646 119 1 1 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.343 -0.265 19646 120 1 1 . 1 1 35 35 ASP H H 35 8.291 8.291 8.568 -0.277 19646 121 1 1 . 1 1 36 36 LEU N N 36 120.878 120.878 120.031 0.847 19646 122 1 1 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.587 -0.180 19646 123 1 1 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.945 1.014 19646 124 1 1 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.432 -1.863 19646 125 1 1 . 1 1 36 36 LEU H H 36 7.787 7.787 7.393 0.394 19646 126 1 1 . 1 1 37 37 GLU N N 37 122.509 122.509 118.798 3.711 19646 127 1 1 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.104 0.016 19646 128 1 1 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.484 -0.190 19646 129 1 1 . 1 1 37 37 GLU CB C 37 30.252 30.252 29.650 0.602 19646 130 1 1 . 1 1 37 37 GLU H H 37 8.490 8.490 8.270 0.220 19646 131 1 1 . 1 1 39 39 MET HA H 39 4.588 4.588 4.742 -0.154 19646 132 1 1 . 1 1 39 39 MET CA C 39 54.180 54.180 54.305 -0.125 19646 133 1 1 . 1 1 39 39 MET CB C 39 31.754 31.754 32.709 -0.955 19646 134 1 1 . 1 1 40 40 SER N N 40 118.194 118.194 117.885 0.309 19646 135 1 1 . 1 1 40 40 SER HA H 40 4.288 4.288 4.232 0.056 19646 136 1 1 . 1 1 40 40 SER CA C 40 58.207 58.207 60.883 -2.676 19646 137 1 1 . 1 1 40 40 SER CB C 40 63.324 63.324 63.371 -0.047 19646 138 1 1 . 1 1 40 40 SER H H 40 8.374 8.374 8.646 -0.272 19646 139 1 1 . 1 1 41 41 MET HA H 41 4.677 4.677 4.429 0.248 19646 140 1 1 . 1 1 41 41 MET CA C 41 54.482 54.482 56.065 -1.583 19646 141 1 1 . 1 1 42 42 GLY N N 42 111.120 111.120 111.102 0.018 19646 142 1 1 . 1 1 42 42 GLY CA C 42 45.423 45.423 45.497 -0.074 19646 143 1 1 . 1 1 42 42 GLY H H 42 8.035 8.035 8.478 -0.443 19646 144 1 1 . 1 1 43 43 CYS N N 43 126.270 126.270 120.772 5.498 19646 145 1 1 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.347 0.209 19646 146 1 1 . 1 1 43 43 CYS CB C 43 38.600 38.600 27.064 11.536 19646 147 1 1 . 1 1 43 43 CYS H H 43 8.463 8.463 8.175 0.288 19646 148 1 1 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.118 0.100 19646 149 1 1 . 1 1 44 44 VAL CA C 44 62.334 62.334 62.194 0.140 19646 150 1 1 . 1 1 44 44 VAL CB C 44 34.050 34.050 32.422 1.628 19646 151 1 1 . 1 1 45 45 SER N N 45 126.084 126.084 121.570 4.514 19646 152 1 1 . 1 1 45 45 SER HA H 45 4.528 4.528 4.141 0.387 19646 153 1 1 . 1 1 45 45 SER CA C 45 59.211 59.211 59.614 -0.403 19646 154 1 1 . 1 1 45 45 SER CB C 45 64.191 64.191 62.437 1.754 19646 155 1 1 . 1 1 45 45 SER H H 45 8.484 8.484 8.745 -0.261 19646 156 1 1 . 1 1 46 46 GLY N N 46 107.758 107.758 111.126 -3.368 19646 157 1 1 . 1 1 46 46 GLY CA C 46 45.758 45.758 44.647 1.111 19646 158 1 1 . 1 1 46 46 GLY H H 46 8.516 8.516 8.213 0.303 19646 159 1 1 . 1 1 47 47 CYS N N 47 120.532 120.532 120.028 0.504 19646 160 1 1 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.732 -0.505 19646 161 1 1 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.221 -1.808 19646 162 1 1 . 1 1 47 47 CYS CB C 47 41.276 41.276 27.764 13.512 19646 163 1 1 . 1 1 47 47 CYS H H 47 8.554 8.554 8.514 0.040 19646 164 1 1 . 1 1 48 48 LEU N N 48 125.794 125.794 124.415 1.379 19646 165 1 1 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.856 -0.170 19646 166 1 1 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.620 1.154 19646 167 1 1 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.933 -0.361 19646 168 1 1 . 1 1 48 48 LEU H H 48 9.410 9.410 8.234 1.176 19646 169 1 1 . 1 1 49 49 CYS N N 49 119.162 119.162 117.847 1.315 19646 170 1 1 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.903 -0.381 19646 171 1 1 . 1 1 49 49 CYS CA C 49 54.090 54.090 58.154 -4.064 19646 172 1 1 . 1 1 49 49 CYS CB C 49 36.633 36.633 26.697 9.936 19646 173 1 1 . 1 1 49 49 CYS H H 49 9.188 9.188 8.886 0.302 19646 174 1 1 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.371 -0.435 19646 175 1 1 . 1 1 53 53 MET N N 53 118.736 118.736 118.569 0.167 19646 176 1 1 . 1 1 53 53 MET HA H 53 5.043 5.043 5.097 -0.054 19646 177 1 1 . 1 1 53 53 MET CA C 53 54.425 54.425 54.842 -0.417 19646 178 1 1 . 1 1 53 53 MET CB C 53 37.090 37.090 36.394 0.696 19646 179 1 1 . 1 1 53 53 MET H H 53 8.297 8.297 7.564 0.733 19646 180 1 1 . 1 1 54 54 VAL N N 54 113.319 113.319 112.123 1.196 19646 181 1 1 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.964 -0.388 19646 182 1 1 . 1 1 54 54 VAL CA C 54 58.879 58.879 58.658 0.221 19646 183 1 1 . 1 1 54 54 VAL CB C 54 35.361 35.361 35.524 -0.163 19646 184 1 1 . 1 1 54 54 VAL H H 54 9.126 9.126 9.030 0.096 19646 185 1 1 . 1 1 55 55 ARG N N 55 122.532 122.532 123.959 -1.427 19646 186 1 1 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.553 0.427 19646 187 1 1 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.094 -0.492 19646 188 1 1 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.694 0.593 19646 189 1 1 . 1 1 55 55 ARG H H 55 8.490 8.490 8.254 0.236 19646 190 1 1 . 1 1 56 56 HIS N N 56 126.203 126.203 126.504 -0.301 19646 191 1 1 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.924 -0.066 19646 192 1 1 . 1 1 56 56 HIS CA C 56 56.971 56.971 55.190 1.781 19646 193 1 1 . 1 1 56 56 HIS CB C 56 34.758 34.758 33.413 1.345 19646 194 1 1 . 1 1 56 56 HIS H H 56 9.100 9.100 9.277 -0.177 19646 195 1 1 . 1 1 57 57 GLU N N 57 125.530 125.530 128.711 -3.181 19646 196 1 1 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.760 -0.197 19646 197 1 1 . 1 1 57 57 GLU CA C 57 57.676 57.676 56.979 0.697 19646 198 1 1 . 1 1 57 57 GLU CB C 57 26.921 26.921 28.302 -1.381 19646 199 1 1 . 1 1 57 57 GLU H H 57 8.953 8.953 9.223 -0.270 19646 200 1 1 . 1 1 58 58 ASN N N 58 114.182 114.182 113.012 1.170 19646 201 1 1 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.391 0.016 19646 202 1 1 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.525 -0.552 19646 203 1 1 . 1 1 58 58 ASN CB C 58 38.074 38.074 38.381 -0.307 19646 204 1 1 . 1 1 58 58 ASN H H 58 8.687 8.687 8.445 0.242 19646 205 1 1 . 1 1 59 59 ARG N N 59 118.232 118.232 118.552 -0.320 19646 206 1 1 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.709 0.041 19646 207 1 1 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.796 -0.242 19646 208 1 1 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.647 -0.323 19646 209 1 1 . 1 1 59 59 ARG H H 59 8.027 8.027 8.080 -0.053 19646 210 1 1 . 1 1 60 60 CYS N N 60 117.965 117.965 121.657 -3.692 19646 211 1 1 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.662 -0.185 19646 212 1 1 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.247 -4.267 19646 213 1 1 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.817 14.159 19646 214 1 1 . 1 1 60 60 CYS H H 60 8.703 8.703 8.728 -0.025 19646 215 1 1 . 1 1 61 61 VAL N N 61 119.418 119.418 121.761 -2.343 19646 216 1 1 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.676 -0.051 19646 217 1 1 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.808 -0.812 19646 218 1 1 . 1 1 61 61 VAL CB C 61 36.362 36.362 36.097 0.265 19646 219 1 1 . 1 1 61 61 VAL H H 61 9.671 9.671 8.822 0.849 19646 220 1 1 . 1 1 62 62 ALA N N 62 125.768 125.768 123.733 2.035 19646 221 1 1 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.564 -0.208 19646 222 1 1 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.694 0.724 19646 223 1 1 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.804 -1.186 19646 224 1 1 . 1 1 62 62 ALA H H 62 8.552 8.552 8.319 0.233 19646 225 1 1 . 1 1 63 63 LEU N N 63 123.359 123.359 123.520 -0.161 19646 226 1 1 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.811 -0.029 19646 227 1 1 . 1 1 63 63 LEU CA C 63 58.182 58.182 59.017 -0.834 19646 228 1 1 . 1 1 63 63 LEU CB C 63 42.411 42.411 41.643 0.768 19646 229 1 1 . 1 1 63 63 LEU H H 63 7.979 7.979 8.372 -0.393 19646 230 1 1 . 1 1 64 64 GLU N N 64 113.695 113.695 114.115 -0.420 19646 231 1 1 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.975 0.050 19646 232 1 1 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.631 -0.129 19646 233 1 1 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.515 -0.248 19646 234 1 1 . 1 1 64 64 GLU H H 64 8.950 8.950 8.833 0.117 19646 235 1 1 . 1 1 65 65 ARG N N 65 118.469 118.469 116.956 1.513 19646 236 1 1 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.472 -0.227 19646 237 1 1 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.475 -0.921 19646 238 1 1 . 1 1 65 65 ARG CB C 65 29.158 29.158 31.062 -1.904 19646 239 1 1 . 1 1 65 65 ARG H H 65 8.153 8.153 7.728 0.425 19646 240 1 1 . 1 1 66 66 CYS N N 66 119.490 119.490 121.020 -1.530 19646 241 1 1 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.342 -0.118 19646 242 1 1 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.514 -2.389 19646 243 1 1 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.793 10.405 19646 244 1 1 . 1 1 66 66 CYS H H 66 7.601 7.601 7.609 -0.008 19646 245 1 1 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.394 0.043 19646 246 1 1 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.346 0.112 19646 247 1 1 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.060 1.608 19646 248 1 1 . 1 1 68 68 CYS N N 68 112.961 112.961 118.175 -5.214 19646 249 1 1 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.749 -0.421 19646 250 1 1 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.586 -1.200 19646 251 1 1 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.456 11.979 19646 252 1 1 . 1 1 68 68 CYS H H 68 8.424 8.424 8.817 -0.393 19646 253 1 1 . 1 1 69 69 PHE N N 69 118.787 118.787 119.428 -0.641 19646 254 1 1 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.006 -0.175 19646 255 1 1 . 1 1 69 69 PHE CA C 69 57.124 57.124 56.623 0.501 19646 256 1 1 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.009 0.542 19646 257 1 1 . 1 1 69 69 PHE H H 69 8.799 8.799 9.248 -0.449 19646 258 1 1 . 1 1 70 70 HIS N N 70 123.887 123.887 124.152 -0.265 19646 259 1 1 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.636 0.332 19646 260 1 1 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.775 1.980 19646 261 1 1 . 1 1 70 70 HIS CB C 70 33.828 33.828 30.200 3.628 19646 262 1 1 . 1 1 70 70 HIS H H 70 9.441 9.441 9.286 0.155 19646 263 1 1 . 1 1 71 71 GLN HA H 71 3.733 3.733 4.014 -0.281 19646 264 1 1 . 1 1 71 71 GLN CA C 71 56.512 56.512 55.626 0.886 19646 265 1 1 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.783 -1.051 19646 266 1 1 . 1 1 72 72 GLY N N 72 104.219 104.219 103.838 0.381 19646 267 1 1 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.238 0.248 19646 268 1 1 . 1 1 72 72 GLY H H 72 8.665 8.665 8.604 0.061 19646 269 1 1 . 1 1 73 73 LYS N N 73 122.208 122.208 121.130 1.078 19646 270 1 1 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.512 0.158 19646 271 1 1 . 1 1 73 73 LYS CA C 73 54.931 54.931 54.966 -0.035 19646 272 1 1 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.125 0.999 19646 273 1 1 . 1 1 73 73 LYS H H 73 7.951 7.951 8.014 -0.063 19646 274 1 1 . 1 1 74 74 GLU N N 74 122.599 122.599 122.975 -0.376 19646 275 1 1 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.025 -0.703 19646 276 1 1 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.694 -0.080 19646 277 1 1 . 1 1 74 74 GLU CB C 74 31.797 31.797 30.641 1.156 19646 278 1 1 . 1 1 74 74 GLU H H 74 8.216 8.216 8.483 -0.267 19646 279 1 1 . 1 1 75 75 TYR N N 75 124.173 124.173 123.647 0.526 19646 280 1 1 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.761 -0.330 19646 281 1 1 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.682 0.549 19646 282 1 1 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.593 0.281 19646 283 1 1 . 1 1 75 75 TYR H H 75 8.937 8.937 9.435 -0.498 19646 284 1 1 . 1 1 76 76 ALA N N 76 124.606 124.606 120.998 3.608 19646 285 1 1 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.674 -0.317 19646 286 1 1 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.279 0.653 19646 287 1 1 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.314 -1.507 19646 288 1 1 . 1 1 76 76 ALA H H 76 8.676 8.676 8.636 0.040 19646 289 1 1 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.068 -0.214 19646 290 1 1 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.461 0.423 19646 291 1 1 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.353 -0.186 19646 292 1 1 . 1 1 78 78 GLY N N 78 113.317 113.317 112.548 0.769 19646 293 1 1 . 1 1 78 78 GLY CA C 78 44.966 44.966 45.129 -0.163 19646 294 1 1 . 1 1 78 78 GLY H H 78 9.487 9.487 8.821 0.666 19646 295 1 1 . 1 1 79 79 GLU N N 79 120.804 120.804 121.602 -0.798 19646 296 1 1 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.509 -0.023 19646 297 1 1 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.345 2.265 19646 298 1 1 . 1 1 79 79 GLU CB C 79 31.261 31.261 30.725 0.536 19646 299 1 1 . 1 1 79 79 GLU H H 79 8.254 8.254 7.583 0.671 19646 300 1 1 . 1 1 80 80 THR N N 80 110.916 110.916 117.548 -6.632 19646 301 1 1 . 1 1 80 80 THR HA H 80 5.752 5.752 5.453 0.299 19646 302 1 1 . 1 1 80 80 THR CA C 80 59.984 59.984 59.804 0.180 19646 303 1 1 . 1 1 80 80 THR CB C 80 72.217 72.217 70.262 1.955 19646 304 1 1 . 1 1 80 80 THR H H 80 8.132 8.132 8.333 -0.201 19646 305 1 1 . 1 1 81 81 VAL N N 81 117.320 117.320 119.064 -1.744 19646 306 1 1 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.663 -0.459 19646 307 1 1 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.609 0.079 19646 308 1 1 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.399 0.083 19646 309 1 1 . 1 1 81 81 VAL H H 81 8.459 8.459 8.978 -0.519 19646 310 1 1 . 1 1 82 82 LYS N N 82 123.511 123.511 124.155 -0.644 19646 311 1 1 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.568 0.243 19646 312 1 1 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.652 -0.797 19646 313 1 1 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.426 -0.129 19646 314 1 1 . 1 1 82 82 LYS H H 82 8.017 8.017 8.389 -0.372 19646 315 1 1 . 1 1 83 83 ILE N N 83 125.653 125.653 128.600 -2.947 19646 316 1 1 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.334 -0.339 19646 317 1 1 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.190 0.668 19646 318 1 1 . 1 1 83 83 ILE CB C 83 38.347 38.347 38.503 -0.156 19646 319 1 1 . 1 1 83 83 ILE H H 83 8.039 8.039 9.085 -1.046 19646 320 1 1 . 1 1 84 84 GLY CA C 84 47.357 47.357 46.599 0.758 19646 321 1 1 . 1 1 85 85 CYS N N 85 122.743 122.743 125.646 -2.903 19646 322 1 1 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.516 0.413 19646 323 1 1 . 1 1 85 85 CYS CA C 85 58.558 58.558 58.065 0.493 19646 324 1 1 . 1 1 85 85 CYS CB C 85 37.971 37.971 25.943 12.028 19646 325 1 1 . 1 1 85 85 CYS H H 85 8.522 8.522 8.497 0.025 19646 326 1 1 . 1 1 86 86 ASN N N 86 121.768 121.768 117.359 4.409 19646 327 1 1 . 1 1 86 86 ASN HA H 86 4.923 4.923 4.593 0.330 19646 328 1 1 . 1 1 86 86 ASN CA C 86 53.858 53.858 52.455 1.403 19646 329 1 1 . 1 1 86 86 ASN CB C 86 41.629 41.629 42.396 -0.767 19646 330 1 1 . 1 1 86 86 ASN H H 86 8.165 8.165 7.839 0.326 19646 331 1 1 . 1 1 87 87 THR N N 87 115.576 115.576 115.303 0.273 19646 332 1 1 . 1 1 87 87 THR HA H 87 4.613 4.613 5.095 -0.482 19646 333 1 1 . 1 1 87 87 THR CA C 87 62.341 62.341 61.385 0.956 19646 334 1 1 . 1 1 87 87 THR CB C 87 70.460 70.460 70.736 -0.275 19646 335 1 1 . 1 1 87 87 THR H H 87 8.250 8.250 8.240 0.010 19646 336 1 1 . 1 1 88 88 CYS N N 88 124.212 124.212 123.723 0.489 19646 337 1 1 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.481 0.063 19646 338 1 1 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.585 -2.718 19646 339 1 1 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.852 18.607 19646 340 1 1 . 1 1 88 88 CYS H H 88 9.054 9.054 8.964 0.090 19646 341 1 1 . 1 1 89 89 VAL N N 89 122.162 122.162 122.771 -0.609 19646 342 1 1 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.365 -0.319 19646 343 1 1 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.538 0.052 19646 344 1 1 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.030 -0.835 19646 345 1 1 . 1 1 89 89 VAL H H 89 8.888 8.888 8.474 0.414 19646 346 1 1 . 1 1 90 90 CYS N N 90 128.312 128.312 129.022 -0.710 19646 347 1 1 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.979 0.191 19646 348 1 1 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.495 -2.768 19646 349 1 1 . 1 1 90 90 CYS CB C 90 36.915 36.915 25.149 11.766 19646 350 1 1 . 1 1 90 90 CYS H H 90 8.382 8.382 8.370 0.012 19646 351 1 1 . 1 1 91 91 ARG N N 91 132.067 132.067 129.740 2.327 19646 352 1 1 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.521 -0.212 19646 353 1 1 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.739 0.565 19646 354 1 1 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.814 -0.931 19646 355 1 1 . 1 1 91 91 ARG H H 91 9.051 9.051 9.103 -0.052 19646 356 1 1 . 1 1 92 92 ASP N N 92 128.437 128.437 127.100 1.337 19646 357 1 1 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.302 -0.098 19646 358 1 1 . 1 1 92 92 ASP CA C 92 55.745 55.745 54.974 0.771 19646 359 1 1 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.825 -0.683 19646 360 1 1 . 1 1 92 92 ASP H H 92 9.328 9.328 9.029 0.299 19646 361 1 1 . 1 1 93 93 ARG N N 93 108.225 108.225 111.323 -3.098 19646 362 1 1 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.683 -0.409 19646 363 1 1 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.963 0.438 19646 364 1 1 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.340 0.221 19646 365 1 1 . 1 1 93 93 ARG H H 93 8.607 8.607 8.513 0.094 19646 366 1 1 . 1 1 94 94 LYS N N 94 121.587 121.587 117.410 4.177 19646 367 1 1 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.526 -0.002 19646 368 1 1 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.464 -0.589 19646 369 1 1 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.085 0.021 19646 370 1 1 . 1 1 94 94 LYS H H 94 7.712 7.712 7.117 0.595 19646 371 1 1 . 1 1 95 95 TRP N N 95 120.035 120.035 121.375 -1.340 19646 372 1 1 . 1 1 95 95 TRP HA H 95 4.812 4.812 4.946 -0.134 19646 373 1 1 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.084 -1.198 19646 374 1 1 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.549 -0.292 19646 375 1 1 . 1 1 95 95 TRP H H 95 8.366 8.366 8.624 -0.258 19646 376 1 1 . 1 1 96 96 ASN N N 96 125.356 125.356 122.714 2.642 19646 377 1 1 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.032 0.036 19646 378 1 1 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.574 0.258 19646 379 1 1 . 1 1 96 96 ASN CB C 96 39.532 39.532 40.708 -1.176 19646 380 1 1 . 1 1 96 96 ASN H H 96 9.268 9.268 9.032 0.236 19646 381 1 1 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.130 0.582 19646 382 1 1 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.746 -2.938 19646 383 1 1 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.144 19.759 19646 384 1 1 . 1 1 98 98 THR N N 98 112.700 112.700 119.023 -6.323 19646 385 1 1 . 1 1 98 98 THR HA H 98 4.183 4.183 4.216 -0.033 19646 386 1 1 . 1 1 98 98 THR CA C 98 62.852 62.852 65.607 -2.755 19646 387 1 1 . 1 1 98 98 THR CB C 98 70.176 70.176 69.353 0.823 19646 388 1 1 . 1 1 98 98 THR H H 98 8.221 8.221 8.734 -0.513 19646 389 1 1 . 1 1 99 99 ASP N N 99 120.286 120.286 117.115 3.171 19646 390 1 1 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.081 0.568 19646 391 1 1 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.182 -2.475 19646 392 1 1 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.671 1.138 19646 393 1 1 . 1 1 99 99 ASP H H 99 8.038 8.038 8.454 -0.416 19646 394 1 1 . 1 1 100 100 HIS N N 100 120.257 120.257 113.845 6.412 19646 395 1 1 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.376 0.279 19646 396 1 1 . 1 1 100 100 HIS CA C 100 55.554 55.554 55.746 -0.192 19646 397 1 1 . 1 1 100 100 HIS CB C 100 30.875 30.875 29.881 0.994 19646 398 1 1 . 1 1 100 100 HIS H H 100 8.654 8.654 7.656 0.998 19646 399 1 1 . 1 1 101 101 VAL N N 101 123.478 123.478 119.292 4.186 19646 400 1 1 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.978 0.004 19646 401 1 1 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.998 -0.070 19646 402 1 1 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.512 -0.669 19646 403 1 1 . 1 1 101 101 VAL H H 101 8.687 8.687 8.316 0.371 19646 404 1 1 . 1 1 102 102 CYS N N 102 125.981 125.981 128.650 -2.669 19646 405 1 1 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.354 0.490 19646 406 1 1 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.499 -5.535 19646 407 1 1 . 1 1 102 102 CYS CB C 102 37.591 37.591 24.588 13.003 19646 408 1 1 . 1 1 102 102 CYS H H 102 8.700 8.700 8.687 0.013 19646 409 1 2 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.378 -0.064 19646 410 1 2 . 1 1 2 2 ALA CA C 2 52.571 52.571 51.921 0.650 19646 411 1 2 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.933 -0.618 19646 412 1 2 . 1 1 3 3 MET HA H 3 4.438 4.438 4.674 -0.236 19646 413 1 2 . 1 1 3 3 MET CA C 3 55.752 55.752 55.496 0.256 19646 414 1 2 . 1 1 3 3 MET CB C 3 32.785 32.785 33.889 -1.104 19646 415 1 2 . 1 1 6 6 CYS N N 6 123.547 123.547 123.016 0.531 19646 416 1 2 . 1 1 6 6 CYS H H 6 8.184 8.184 8.057 0.127 19646 417 1 2 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.801 -0.236 19646 418 1 2 . 1 1 8 8 PRO CA C 8 62.078 62.078 60.311 1.767 19646 419 1 2 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.542 -0.906 19646 420 1 2 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.623 -0.059 19646 421 1 2 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.505 1.502 19646 422 1 2 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.885 0.747 19646 423 1 2 . 1 1 10 10 MET N N 10 123.176 123.176 121.200 1.976 19646 424 1 2 . 1 1 10 10 MET HA H 10 4.346 4.346 4.604 -0.258 19646 425 1 2 . 1 1 10 10 MET CA C 10 57.932 57.932 56.366 1.566 19646 426 1 2 . 1 1 10 10 MET CB C 10 33.859 33.859 34.352 -0.493 19646 427 1 2 . 1 1 10 10 MET H H 10 8.759 8.759 8.445 0.314 19646 428 1 2 . 1 1 11 11 VAL N N 11 116.266 116.266 120.986 -4.720 19646 429 1 2 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.306 -0.005 19646 430 1 2 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.087 -1.355 19646 431 1 2 . 1 1 11 11 VAL CB C 11 35.145 35.145 32.322 2.822 19646 432 1 2 . 1 1 11 11 VAL H H 11 8.855 8.855 7.869 0.986 19646 433 1 2 . 1 1 12 12 LYS N N 12 125.383 125.383 127.666 -2.283 19646 434 1 2 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.747 -0.376 19646 435 1 2 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.760 0.955 19646 436 1 2 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.252 -0.082 19646 437 1 2 . 1 1 12 12 LYS H H 12 8.448 8.448 8.458 -0.010 19646 438 1 2 . 1 1 13 13 LEU N N 13 132.136 132.136 121.211 10.925 19646 439 1 2 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.853 -0.304 19646 440 1 2 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.303 -0.191 19646 441 1 2 . 1 1 13 13 LEU CB C 13 43.288 43.288 45.252 -1.964 19646 442 1 2 . 1 1 13 13 LEU H H 13 9.145 9.145 8.945 0.200 19646 443 1 2 . 1 1 14 14 VAL N N 14 127.590 127.590 119.340 8.250 19646 444 1 2 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.481 -0.332 19646 445 1 2 . 1 1 14 14 VAL CA C 14 61.132 61.132 60.101 1.031 19646 446 1 2 . 1 1 14 14 VAL CB C 14 32.365 32.365 32.835 -0.470 19646 447 1 2 . 1 1 14 14 VAL H H 14 8.578 8.578 8.036 0.542 19646 448 1 2 . 1 1 15 15 CYS N N 15 129.201 129.201 126.857 2.344 19646 449 1 2 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.821 -0.530 19646 450 1 2 . 1 1 15 15 CYS CA C 15 56.014 56.014 56.665 -0.651 19646 451 1 2 . 1 1 15 15 CYS CB C 15 40.082 40.082 27.020 13.062 19646 452 1 2 . 1 1 15 15 CYS H H 15 8.643 8.643 8.804 -0.161 19646 453 1 2 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.285 0.212 19646 454 1 2 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.300 -0.950 19646 455 1 2 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.363 -0.212 19646 456 1 2 . 1 1 17 17 ALA N N 17 124.507 124.507 120.929 3.578 19646 457 1 2 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.117 0.003 19646 458 1 2 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.206 -0.789 19646 459 1 2 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.631 0.251 19646 460 1 2 . 1 1 17 17 ALA H H 17 8.553 8.553 8.257 0.296 19646 461 1 2 . 1 1 18 18 ASP N N 18 114.322 114.322 115.922 -1.600 19646 462 1 2 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.761 -0.256 19646 463 1 2 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.700 -0.046 19646 464 1 2 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.518 -0.131 19646 465 1 2 . 1 1 18 18 ASP H H 18 8.116 8.116 8.278 -0.162 19646 466 1 2 . 1 1 19 19 ASN N N 19 115.834 115.834 114.119 1.715 19646 467 1 2 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.547 0.109 19646 468 1 2 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.795 -0.565 19646 469 1 2 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.224 0.852 19646 470 1 2 . 1 1 19 19 ASN H H 19 7.669 7.669 8.296 -0.627 19646 471 1 2 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.655 -0.368 19646 472 1 2 . 1 1 20 20 LEU CA C 20 55.807 55.807 55.063 0.744 19646 473 1 2 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.680 0.078 19646 474 1 2 . 1 1 21 21 ARG N N 21 117.867 117.867 120.189 -2.322 19646 475 1 2 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.403 -0.100 19646 476 1 2 . 1 1 21 21 ARG CA C 21 55.632 55.632 55.947 -0.315 19646 477 1 2 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.348 -0.616 19646 478 1 2 . 1 1 21 21 ARG H H 21 7.897 7.897 7.766 0.131 19646 479 1 2 . 1 1 22 22 ALA N N 22 123.746 123.746 123.224 0.522 19646 480 1 2 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.496 -0.281 19646 481 1 2 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.379 0.882 19646 482 1 2 . 1 1 22 22 ALA CB C 22 20.466 20.466 20.225 0.241 19646 483 1 2 . 1 1 22 22 ALA H H 22 7.345 7.345 7.787 -0.442 19646 484 1 2 . 1 1 23 23 GLU N N 23 119.157 119.157 121.389 -2.232 19646 485 1 2 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.070 0.472 19646 486 1 2 . 1 1 23 23 GLU CA C 23 56.544 56.544 58.190 -1.646 19646 487 1 2 . 1 1 23 23 GLU H H 23 8.061 8.061 8.879 -0.818 19646 488 1 2 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.504 -0.189 19646 489 1 2 . 1 1 25 25 LEU CA C 25 55.313 55.313 54.137 1.176 19646 490 1 2 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.605 -0.452 19646 491 1 2 . 1 1 26 26 GLU N N 26 121.770 121.770 121.412 0.358 19646 492 1 2 . 1 1 26 26 GLU H H 26 8.165 8.165 8.779 -0.614 19646 493 1 2 . 1 1 28 28 THR CB C 28 70.366 70.366 69.885 0.481 19646 494 1 2 . 1 1 29 29 LYS N N 29 128.269 128.269 122.493 5.776 19646 495 1 2 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.698 0.361 19646 496 1 2 . 1 1 29 29 LYS CA C 29 54.874 54.874 56.009 -1.135 19646 497 1 2 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.326 1.272 19646 498 1 2 . 1 1 29 29 LYS H H 29 8.762 8.762 8.447 0.315 19646 499 1 2 . 1 1 30 30 THR N N 30 116.019 116.019 113.089 2.930 19646 500 1 2 . 1 1 30 30 THR HA H 30 5.450 5.450 4.672 0.778 19646 501 1 2 . 1 1 30 30 THR CA C 30 58.958 58.958 59.627 -0.669 19646 502 1 2 . 1 1 30 30 THR CB C 30 72.724 72.724 72.047 0.677 19646 503 1 2 . 1 1 30 30 THR H H 30 9.410 9.410 7.946 1.464 19646 504 1 2 . 1 1 31 31 CYS N N 31 115.821 115.821 120.304 -4.483 19646 505 1 2 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.211 0.165 19646 506 1 2 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.736 -4.256 19646 507 1 2 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.149 10.167 19646 508 1 2 . 1 1 31 31 CYS H H 31 8.587 8.587 9.450 -0.863 19646 509 1 2 . 1 1 32 32 GLN N N 32 115.926 115.926 116.266 -0.340 19646 510 1 2 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.116 0.011 19646 511 1 2 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.623 0.479 19646 512 1 2 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.611 0.730 19646 513 1 2 . 1 1 32 32 GLN H H 32 8.303 8.303 8.458 -0.155 19646 514 1 2 . 1 1 33 33 ASN N N 33 117.107 117.107 116.158 0.949 19646 515 1 2 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.779 -0.019 19646 516 1 2 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.761 -0.834 19646 517 1 2 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.768 -0.443 19646 518 1 2 . 1 1 33 33 ASN H H 33 7.925 7.925 7.685 0.240 19646 519 1 2 . 1 1 34 34 TYR N N 34 120.190 120.190 121.498 -1.308 19646 520 1 2 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.201 -0.316 19646 521 1 2 . 1 1 34 34 TYR CA C 34 63.779 63.779 60.838 2.941 19646 522 1 2 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.508 0.570 19646 523 1 2 . 1 1 34 34 TYR H H 34 7.310 7.310 8.566 -1.256 19646 524 1 2 . 1 1 35 35 ASP N N 35 113.579 113.579 116.620 -3.041 19646 525 1 2 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.431 0.076 19646 526 1 2 . 1 1 35 35 ASP CA C 35 54.482 54.482 55.177 -0.695 19646 527 1 2 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.519 -0.441 19646 528 1 2 . 1 1 35 35 ASP H H 35 8.291 8.291 8.645 -0.354 19646 529 1 2 . 1 1 36 36 LEU N N 36 120.878 120.878 120.040 0.838 19646 530 1 2 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.591 -0.185 19646 531 1 2 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.609 1.350 19646 532 1 2 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.527 -1.958 19646 533 1 2 . 1 1 36 36 LEU H H 36 7.787 7.787 7.279 0.508 19646 534 1 2 . 1 1 37 37 GLU N N 37 122.509 122.509 119.506 3.003 19646 535 1 2 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.167 -0.047 19646 536 1 2 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.766 -0.471 19646 537 1 2 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.105 0.147 19646 538 1 2 . 1 1 37 37 GLU H H 37 8.490 8.490 8.363 0.127 19646 539 1 2 . 1 1 39 39 MET HA H 39 4.588 4.588 4.551 0.037 19646 540 1 2 . 1 1 39 39 MET CA C 39 54.180 54.180 55.267 -1.087 19646 541 1 2 . 1 1 39 39 MET CB C 39 31.754 31.754 32.960 -1.206 19646 542 1 2 . 1 1 40 40 SER N N 40 118.194 118.194 116.353 1.841 19646 543 1 2 . 1 1 40 40 SER HA H 40 4.288 4.288 4.205 0.083 19646 544 1 2 . 1 1 40 40 SER CA C 40 58.207 58.207 59.383 -1.176 19646 545 1 2 . 1 1 40 40 SER CB C 40 63.324 63.324 62.228 1.096 19646 546 1 2 . 1 1 40 40 SER H H 40 8.374 8.374 8.400 -0.026 19646 547 1 2 . 1 1 41 41 MET HA H 41 4.677 4.677 4.653 0.024 19646 548 1 2 . 1 1 41 41 MET CA C 41 54.482 54.482 55.426 -0.944 19646 549 1 2 . 1 1 42 42 GLY N N 42 111.120 111.120 111.811 -0.691 19646 550 1 2 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.353 1.069 19646 551 1 2 . 1 1 42 42 GLY H H 42 8.035 8.035 8.363 -0.328 19646 552 1 2 . 1 1 43 43 CYS N N 43 126.270 126.270 118.832 7.438 19646 553 1 2 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.300 0.256 19646 554 1 2 . 1 1 43 43 CYS CB C 43 38.600 38.600 26.415 12.185 19646 555 1 2 . 1 1 43 43 CYS H H 43 8.463 8.463 7.846 0.617 19646 556 1 2 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.464 -0.246 19646 557 1 2 . 1 1 44 44 VAL CA C 44 62.334 62.334 59.791 2.543 19646 558 1 2 . 1 1 44 44 VAL CB C 44 34.050 34.050 34.851 -0.801 19646 559 1 2 . 1 1 45 45 SER N N 45 126.084 126.084 117.416 8.668 19646 560 1 2 . 1 1 45 45 SER HA H 45 4.528 4.528 4.641 -0.113 19646 561 1 2 . 1 1 45 45 SER CA C 45 59.211 59.211 59.350 -0.139 19646 562 1 2 . 1 1 45 45 SER CB C 45 64.191 64.191 63.707 0.484 19646 563 1 2 . 1 1 45 45 SER H H 45 8.484 8.484 8.479 0.005 19646 564 1 2 . 1 1 46 46 GLY N N 46 107.758 107.758 111.525 -3.767 19646 565 1 2 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.365 0.393 19646 566 1 2 . 1 1 46 46 GLY H H 46 8.516 8.516 8.303 0.213 19646 567 1 2 . 1 1 47 47 CYS N N 47 120.532 120.532 117.483 3.049 19646 568 1 2 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.763 -0.536 19646 569 1 2 . 1 1 47 47 CYS CA C 47 54.413 54.413 55.998 -1.585 19646 570 1 2 . 1 1 47 47 CYS CB C 47 41.276 41.276 29.069 12.207 19646 571 1 2 . 1 1 47 47 CYS H H 47 8.554 8.554 8.422 0.132 19646 572 1 2 . 1 1 48 48 LEU N N 48 125.794 125.794 123.067 2.727 19646 573 1 2 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.767 -0.081 19646 574 1 2 . 1 1 48 48 LEU CA C 48 53.774 53.774 53.191 0.583 19646 575 1 2 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.935 -0.363 19646 576 1 2 . 1 1 48 48 LEU H H 48 9.410 9.410 8.478 0.932 19646 577 1 2 . 1 1 49 49 CYS N N 49 119.162 119.162 117.769 1.393 19646 578 1 2 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.793 -0.271 19646 579 1 2 . 1 1 49 49 CYS CA C 49 54.090 54.090 56.685 -2.595 19646 580 1 2 . 1 1 49 49 CYS CB C 49 36.633 36.633 28.113 8.520 19646 581 1 2 . 1 1 49 49 CYS H H 49 9.188 9.188 8.507 0.681 19646 582 1 2 . 1 1 52 52 GLY CA C 52 44.936 44.936 44.736 0.200 19646 583 1 2 . 1 1 53 53 MET N N 53 118.736 118.736 119.337 -0.601 19646 584 1 2 . 1 1 53 53 MET HA H 53 5.043 5.043 5.015 0.028 19646 585 1 2 . 1 1 53 53 MET CA C 53 54.425 54.425 53.718 0.707 19646 586 1 2 . 1 1 53 53 MET CB C 53 37.090 37.090 36.690 0.400 19646 587 1 2 . 1 1 53 53 MET H H 53 8.297 8.297 7.418 0.879 19646 588 1 2 . 1 1 54 54 VAL N N 54 113.319 113.319 116.979 -3.660 19646 589 1 2 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.570 0.006 19646 590 1 2 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.649 -0.770 19646 591 1 2 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.917 0.444 19646 592 1 2 . 1 1 54 54 VAL H H 54 9.126 9.126 8.943 0.183 19646 593 1 2 . 1 1 55 55 ARG N N 55 122.532 122.532 124.945 -2.413 19646 594 1 2 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.691 0.289 19646 595 1 2 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.051 -0.449 19646 596 1 2 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.708 0.579 19646 597 1 2 . 1 1 55 55 ARG H H 55 8.490 8.490 8.866 -0.376 19646 598 1 2 . 1 1 56 56 HIS N N 56 126.203 126.203 124.033 2.170 19646 599 1 2 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.840 0.018 19646 600 1 2 . 1 1 56 56 HIS CA C 56 56.971 56.971 55.311 1.660 19646 601 1 2 . 1 1 56 56 HIS CB C 56 34.758 34.758 33.809 0.949 19646 602 1 2 . 1 1 56 56 HIS H H 56 9.100 9.100 9.307 -0.207 19646 603 1 2 . 1 1 57 57 GLU N N 57 125.530 125.530 128.276 -2.746 19646 604 1 2 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.815 -0.252 19646 605 1 2 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.283 0.392 19646 606 1 2 . 1 1 57 57 GLU CB C 57 26.921 26.921 28.494 -1.573 19646 607 1 2 . 1 1 57 57 GLU H H 57 8.953 8.953 9.286 -0.333 19646 608 1 2 . 1 1 58 58 ASN N N 58 114.182 114.182 112.088 2.094 19646 609 1 2 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.499 -0.092 19646 610 1 2 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.406 -0.433 19646 611 1 2 . 1 1 58 58 ASN CB C 58 38.074 38.074 38.333 -0.259 19646 612 1 2 . 1 1 58 58 ASN H H 58 8.687 8.687 8.393 0.294 19646 613 1 2 . 1 1 59 59 ARG N N 59 118.232 118.232 117.946 0.286 19646 614 1 2 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.720 0.030 19646 615 1 2 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.581 -0.027 19646 616 1 2 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.821 -0.496 19646 617 1 2 . 1 1 59 59 ARG H H 59 8.027 8.027 8.515 -0.488 19646 618 1 2 . 1 1 60 60 CYS N N 60 117.965 117.965 121.666 -3.701 19646 619 1 2 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.494 -0.017 19646 620 1 2 . 1 1 60 60 CYS CA C 60 53.980 53.980 57.671 -3.691 19646 621 1 2 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.792 14.184 19646 622 1 2 . 1 1 60 60 CYS H H 60 8.703 8.703 8.732 -0.029 19646 623 1 2 . 1 1 61 61 VAL N N 61 119.418 119.418 119.943 -0.525 19646 624 1 2 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.672 -0.047 19646 625 1 2 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.607 -0.611 19646 626 1 2 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.857 0.505 19646 627 1 2 . 1 1 61 61 VAL H H 61 9.671 9.671 8.916 0.755 19646 628 1 2 . 1 1 62 62 ALA N N 62 125.768 125.768 123.514 2.254 19646 629 1 2 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.670 -0.314 19646 630 1 2 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.686 0.732 19646 631 1 2 . 1 1 62 62 ALA CB C 62 18.618 18.618 20.034 -1.416 19646 632 1 2 . 1 1 62 62 ALA H H 62 8.552 8.552 8.444 0.108 19646 633 1 2 . 1 1 63 63 LEU N N 63 123.359 123.359 122.798 0.561 19646 634 1 2 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.916 -0.134 19646 635 1 2 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.414 -0.232 19646 636 1 2 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.866 1.545 19646 637 1 2 . 1 1 63 63 LEU H H 63 7.979 7.979 8.611 -0.632 19646 638 1 2 . 1 1 64 64 GLU N N 64 113.695 113.695 114.491 -0.796 19646 639 1 2 . 1 1 64 64 GLU HA H 64 4.025 4.025 4.070 -0.045 19646 640 1 2 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.458 0.044 19646 641 1 2 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.564 -0.297 19646 642 1 2 . 1 1 64 64 GLU H H 64 8.950 8.950 8.748 0.202 19646 643 1 2 . 1 1 65 65 ARG N N 65 118.469 118.469 117.184 1.285 19646 644 1 2 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.462 -0.217 19646 645 1 2 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.566 -1.012 19646 646 1 2 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.907 -1.749 19646 647 1 2 . 1 1 65 65 ARG H H 65 8.153 8.153 7.867 0.286 19646 648 1 2 . 1 1 66 66 CYS N N 66 119.490 119.490 121.163 -1.673 19646 649 1 2 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.404 -0.180 19646 650 1 2 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.414 -2.289 19646 651 1 2 . 1 1 66 66 CYS CB C 66 37.198 37.198 27.065 10.133 19646 652 1 2 . 1 1 66 66 CYS H H 66 7.601 7.601 7.451 0.150 19646 653 1 2 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.294 0.143 19646 654 1 2 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.158 0.300 19646 655 1 2 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.309 1.359 19646 656 1 2 . 1 1 68 68 CYS N N 68 112.961 112.961 116.930 -3.969 19646 657 1 2 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.793 -0.465 19646 658 1 2 . 1 1 68 68 CYS CA C 68 56.386 56.386 58.324 -1.938 19646 659 1 2 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.327 12.108 19646 660 1 2 . 1 1 68 68 CYS H H 68 8.424 8.424 8.352 0.072 19646 661 1 2 . 1 1 69 69 PHE N N 69 118.787 118.787 119.069 -0.282 19646 662 1 2 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.003 -0.172 19646 663 1 2 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.180 -0.056 19646 664 1 2 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.222 0.329 19646 665 1 2 . 1 1 69 69 PHE H H 69 8.799 8.799 9.212 -0.413 19646 666 1 2 . 1 1 70 70 HIS N N 70 123.887 123.887 123.891 -0.004 19646 667 1 2 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.898 0.070 19646 668 1 2 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.716 2.039 19646 669 1 2 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.400 1.428 19646 670 1 2 . 1 1 70 70 HIS H H 70 9.441 9.441 9.831 -0.390 19646 671 1 2 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.844 -0.111 19646 672 1 2 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.412 0.100 19646 673 1 2 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.267 -0.535 19646 674 1 2 . 1 1 72 72 GLY N N 72 104.219 104.219 103.400 0.819 19646 675 1 2 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.088 0.398 19646 676 1 2 . 1 1 72 72 GLY H H 72 8.665 8.665 8.505 0.160 19646 677 1 2 . 1 1 73 73 LYS N N 73 122.208 122.208 121.575 0.633 19646 678 1 2 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.538 0.132 19646 679 1 2 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.250 -0.319 19646 680 1 2 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.304 0.820 19646 681 1 2 . 1 1 73 73 LYS H H 73 7.951 7.951 7.889 0.062 19646 682 1 2 . 1 1 74 74 GLU N N 74 122.599 122.599 120.933 1.666 19646 683 1 2 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.020 -0.698 19646 684 1 2 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.358 0.256 19646 685 1 2 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.236 0.561 19646 686 1 2 . 1 1 74 74 GLU H H 74 8.216 8.216 8.407 -0.191 19646 687 1 2 . 1 1 75 75 TYR N N 75 124.173 124.173 123.037 1.136 19646 688 1 2 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.740 -0.309 19646 689 1 2 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.507 0.724 19646 690 1 2 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.550 0.324 19646 691 1 2 . 1 1 75 75 TYR H H 75 8.937 8.937 9.136 -0.199 19646 692 1 2 . 1 1 76 76 ALA N N 76 124.606 124.606 121.247 3.359 19646 693 1 2 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.632 -0.275 19646 694 1 2 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.396 0.537 19646 695 1 2 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.587 -1.780 19646 696 1 2 . 1 1 76 76 ALA H H 76 8.676 8.676 8.708 -0.032 19646 697 1 2 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.077 -0.223 19646 698 1 2 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.659 0.225 19646 699 1 2 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.204 -0.037 19646 700 1 2 . 1 1 78 78 GLY N N 78 113.317 113.317 112.747 0.570 19646 701 1 2 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.927 0.039 19646 702 1 2 . 1 1 78 78 GLY H H 78 9.487 9.487 8.790 0.697 19646 703 1 2 . 1 1 79 79 GLU N N 79 120.804 120.804 121.692 -0.888 19646 704 1 2 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.537 -0.051 19646 705 1 2 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.823 1.787 19646 706 1 2 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.520 -0.260 19646 707 1 2 . 1 1 79 79 GLU H H 79 8.254 8.254 7.811 0.443 19646 708 1 2 . 1 1 80 80 THR N N 80 110.916 110.916 116.456 -5.540 19646 709 1 2 . 1 1 80 80 THR HA H 80 5.752 5.752 5.539 0.213 19646 710 1 2 . 1 1 80 80 THR CA C 80 59.984 59.984 59.322 0.662 19646 711 1 2 . 1 1 80 80 THR CB C 80 72.217 72.217 70.782 1.435 19646 712 1 2 . 1 1 80 80 THR H H 80 8.132 8.132 8.387 -0.255 19646 713 1 2 . 1 1 81 81 VAL N N 81 117.320 117.320 118.267 -0.947 19646 714 1 2 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.460 -0.256 19646 715 1 2 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.133 0.555 19646 716 1 2 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.466 0.016 19646 717 1 2 . 1 1 81 81 VAL H H 81 8.459 8.459 9.154 -0.695 19646 718 1 2 . 1 1 82 82 LYS N N 82 123.511 123.511 125.591 -2.080 19646 719 1 2 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.530 0.281 19646 720 1 2 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.063 -0.208 19646 721 1 2 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.039 0.258 19646 722 1 2 . 1 1 82 82 LYS H H 82 8.017 8.017 8.348 -0.331 19646 723 1 2 . 1 1 83 83 ILE N N 83 125.653 125.653 126.680 -1.027 19646 724 1 2 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.314 -0.319 19646 725 1 2 . 1 1 83 83 ILE CA C 83 60.858 60.858 59.886 0.972 19646 726 1 2 . 1 1 83 83 ILE CB C 83 38.347 38.347 40.045 -1.698 19646 727 1 2 . 1 1 83 83 ILE H H 83 8.039 8.039 8.995 -0.956 19646 728 1 2 . 1 1 84 84 GLY CA C 84 47.357 47.357 47.117 0.240 19646 729 1 2 . 1 1 85 85 CYS N N 85 122.743 122.743 124.145 -1.402 19646 730 1 2 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.535 0.394 19646 731 1 2 . 1 1 85 85 CYS CA C 85 58.558 58.558 58.002 0.556 19646 732 1 2 . 1 1 85 85 CYS CB C 85 37.971 37.971 25.763 12.208 19646 733 1 2 . 1 1 85 85 CYS H H 85 8.522 8.522 8.583 -0.061 19646 734 1 2 . 1 1 86 86 ASN N N 86 121.768 121.768 118.430 3.338 19646 735 1 2 . 1 1 86 86 ASN HA H 86 4.923 4.923 4.663 0.260 19646 736 1 2 . 1 1 86 86 ASN CA C 86 53.858 53.858 51.524 2.334 19646 737 1 2 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.846 0.783 19646 738 1 2 . 1 1 86 86 ASN H H 86 8.165 8.165 8.174 -0.009 19646 739 1 2 . 1 1 87 87 THR N N 87 115.576 115.576 114.248 1.328 19646 740 1 2 . 1 1 87 87 THR HA H 87 4.613 4.613 5.078 -0.465 19646 741 1 2 . 1 1 87 87 THR CA C 87 62.341 62.341 60.646 1.695 19646 742 1 2 . 1 1 87 87 THR CB C 87 70.460 70.460 70.806 -0.346 19646 743 1 2 . 1 1 87 87 THR H H 87 8.250 8.250 8.286 -0.036 19646 744 1 2 . 1 1 88 88 CYS N N 88 124.212 124.212 121.913 2.299 19646 745 1 2 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.477 0.067 19646 746 1 2 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.337 -2.470 19646 747 1 2 . 1 1 88 88 CYS CB C 88 50.459 50.459 32.328 18.131 19646 748 1 2 . 1 1 88 88 CYS H H 88 9.054 9.054 8.990 0.064 19646 749 1 2 . 1 1 89 89 VAL N N 89 122.162 122.162 119.349 2.813 19646 750 1 2 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.301 -0.255 19646 751 1 2 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.618 -0.028 19646 752 1 2 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.070 -0.875 19646 753 1 2 . 1 1 89 89 VAL H H 89 8.888 8.888 8.424 0.464 19646 754 1 2 . 1 1 90 90 CYS N N 90 128.312 128.312 128.568 -0.256 19646 755 1 2 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.769 0.401 19646 756 1 2 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.725 -2.998 19646 757 1 2 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.772 12.143 19646 758 1 2 . 1 1 90 90 CYS H H 90 8.382 8.382 8.519 -0.137 19646 759 1 2 . 1 1 91 91 ARG N N 91 132.067 132.067 129.682 2.385 19646 760 1 2 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.610 -0.301 19646 761 1 2 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.106 1.198 19646 762 1 2 . 1 1 91 91 ARG CB C 91 32.883 32.883 34.138 -1.255 19646 763 1 2 . 1 1 91 91 ARG H H 91 9.051 9.051 9.045 0.006 19646 764 1 2 . 1 1 92 92 ASP N N 92 128.437 128.437 125.310 3.127 19646 765 1 2 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.272 -0.068 19646 766 1 2 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.154 0.591 19646 767 1 2 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.692 -0.550 19646 768 1 2 . 1 1 92 92 ASP H H 92 9.328 9.328 9.027 0.301 19646 769 1 2 . 1 1 93 93 ARG N N 93 108.225 108.225 112.202 -3.977 19646 770 1 2 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.829 -0.555 19646 771 1 2 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.922 0.479 19646 772 1 2 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.713 -0.152 19646 773 1 2 . 1 1 93 93 ARG H H 93 8.607 8.607 8.580 0.027 19646 774 1 2 . 1 1 94 94 LYS N N 94 121.587 121.587 117.907 3.680 19646 775 1 2 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.547 -0.023 19646 776 1 2 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.171 -0.296 19646 777 1 2 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.071 0.035 19646 778 1 2 . 1 1 94 94 LYS H H 94 7.712 7.712 7.501 0.211 19646 779 1 2 . 1 1 95 95 TRP N N 95 120.035 120.035 121.956 -1.921 19646 780 1 2 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.015 -0.203 19646 781 1 2 . 1 1 95 95 TRP CA C 95 55.886 55.886 56.937 -1.050 19646 782 1 2 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.599 -0.342 19646 783 1 2 . 1 1 95 95 TRP H H 95 8.366 8.366 8.561 -0.195 19646 784 1 2 . 1 1 96 96 ASN N N 96 125.356 125.356 123.486 1.870 19646 785 1 2 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.009 0.059 19646 786 1 2 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.175 0.657 19646 787 1 2 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.467 0.065 19646 788 1 2 . 1 1 96 96 ASN H H 96 9.268 9.268 8.892 0.376 19646 789 1 2 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.015 0.697 19646 790 1 2 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.855 -3.047 19646 791 1 2 . 1 1 97 97 CYS CB C 97 47.903 47.903 27.481 20.422 19646 792 1 2 . 1 1 98 98 THR N N 98 112.700 112.700 118.813 -6.113 19646 793 1 2 . 1 1 98 98 THR HA H 98 4.183 4.183 4.077 0.106 19646 794 1 2 . 1 1 98 98 THR CA C 98 62.852 62.852 65.869 -3.017 19646 795 1 2 . 1 1 98 98 THR CB C 98 70.176 70.176 69.287 0.889 19646 796 1 2 . 1 1 98 98 THR H H 98 8.221 8.221 8.772 -0.551 19646 797 1 2 . 1 1 99 99 ASP N N 99 120.286 120.286 118.130 2.156 19646 798 1 2 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.213 0.436 19646 799 1 2 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.094 -2.387 19646 800 1 2 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.890 0.919 19646 801 1 2 . 1 1 99 99 ASP H H 99 8.038 8.038 8.579 -0.541 19646 802 1 2 . 1 1 100 100 HIS N N 100 120.257 120.257 115.465 4.792 19646 803 1 2 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.422 0.233 19646 804 1 2 . 1 1 100 100 HIS CA C 100 55.554 55.554 55.872 -0.318 19646 805 1 2 . 1 1 100 100 HIS CB C 100 30.875 30.875 29.747 1.128 19646 806 1 2 . 1 1 100 100 HIS H H 100 8.654 8.654 7.036 1.618 19646 807 1 2 . 1 1 101 101 VAL N N 101 123.478 123.478 119.545 3.933 19646 808 1 2 . 1 1 101 101 VAL HA H 101 3.982 3.982 4.077 -0.095 19646 809 1 2 . 1 1 101 101 VAL CA C 101 62.929 62.929 63.470 -0.541 19646 810 1 2 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.149 -0.306 19646 811 1 2 . 1 1 101 101 VAL H H 101 8.687 8.687 8.371 0.316 19646 812 1 2 . 1 1 102 102 CYS N N 102 125.981 125.981 127.492 -1.511 19646 813 1 2 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.354 0.490 19646 814 1 2 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.407 -5.442 19646 815 1 2 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.261 12.330 19646 816 1 2 . 1 1 102 102 CYS H H 102 8.700 8.700 8.716 -0.016 19646 817 1 3 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.393 -0.078 19646 818 1 3 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.213 0.358 19646 819 1 3 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.550 -0.235 19646 820 1 3 . 1 1 3 3 MET HA H 3 4.438 4.438 4.699 -0.261 19646 821 1 3 . 1 1 3 3 MET CA C 3 55.752 55.752 55.291 0.461 19646 822 1 3 . 1 1 3 3 MET CB C 3 32.785 32.785 33.021 -0.236 19646 823 1 3 . 1 1 6 6 CYS N N 6 123.547 123.547 118.907 4.640 19646 824 1 3 . 1 1 6 6 CYS H H 6 8.184 8.184 8.757 -0.573 19646 825 1 3 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.621 -0.056 19646 826 1 3 . 1 1 8 8 PRO CA C 8 62.078 62.078 61.410 0.668 19646 827 1 3 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.384 -0.748 19646 828 1 3 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.549 0.015 19646 829 1 3 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.511 1.496 19646 830 1 3 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.711 0.921 19646 831 1 3 . 1 1 10 10 MET N N 10 123.176 123.176 121.253 1.923 19646 832 1 3 . 1 1 10 10 MET HA H 10 4.346 4.346 4.656 -0.310 19646 833 1 3 . 1 1 10 10 MET CA C 10 57.932 57.932 55.782 2.150 19646 834 1 3 . 1 1 10 10 MET CB C 10 33.859 33.859 33.618 0.241 19646 835 1 3 . 1 1 10 10 MET H H 10 8.759 8.759 8.543 0.216 19646 836 1 3 . 1 1 11 11 VAL N N 11 116.266 116.266 121.725 -5.459 19646 837 1 3 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.282 0.019 19646 838 1 3 . 1 1 11 11 VAL CA C 11 59.732 59.732 60.925 -1.193 19646 839 1 3 . 1 1 11 11 VAL CB C 11 35.145 35.145 31.325 3.820 19646 840 1 3 . 1 1 11 11 VAL H H 11 8.855 8.855 7.652 1.203 19646 841 1 3 . 1 1 12 12 LYS N N 12 125.383 125.383 127.453 -2.070 19646 842 1 3 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.823 -0.452 19646 843 1 3 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.436 1.279 19646 844 1 3 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.167 0.003 19646 845 1 3 . 1 1 12 12 LYS H H 12 8.448 8.448 8.557 -0.109 19646 846 1 3 . 1 1 13 13 LEU N N 13 132.136 132.136 121.181 10.955 19646 847 1 3 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.889 -0.340 19646 848 1 3 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.390 -0.278 19646 849 1 3 . 1 1 13 13 LEU CB C 13 43.288 43.288 43.822 -0.534 19646 850 1 3 . 1 1 13 13 LEU H H 13 9.145 9.145 8.726 0.419 19646 851 1 3 . 1 1 14 14 VAL N N 14 127.590 127.590 118.345 9.245 19646 852 1 3 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.465 -0.316 19646 853 1 3 . 1 1 14 14 VAL CA C 14 61.132 61.132 60.116 1.016 19646 854 1 3 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.931 -2.566 19646 855 1 3 . 1 1 14 14 VAL H H 14 8.578 8.578 7.928 0.650 19646 856 1 3 . 1 1 15 15 CYS N N 15 129.201 129.201 121.412 7.789 19646 857 1 3 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.887 -0.596 19646 858 1 3 . 1 1 15 15 CYS CA C 15 56.014 56.014 56.678 -0.664 19646 859 1 3 . 1 1 15 15 CYS CB C 15 40.082 40.082 25.609 14.473 19646 860 1 3 . 1 1 15 15 CYS H H 15 8.643 8.643 8.396 0.247 19646 861 1 3 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.338 0.159 19646 862 1 3 . 1 1 16 16 PRO CA C 16 62.350 62.350 62.842 -0.492 19646 863 1 3 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.230 -0.079 19646 864 1 3 . 1 1 17 17 ALA N N 17 124.507 124.507 122.937 1.570 19646 865 1 3 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.078 0.042 19646 866 1 3 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.306 -0.889 19646 867 1 3 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.460 0.422 19646 868 1 3 . 1 1 17 17 ALA H H 17 8.553 8.553 8.496 0.057 19646 869 1 3 . 1 1 18 18 ASP N N 18 114.322 114.322 116.917 -2.595 19646 870 1 3 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.713 -0.208 19646 871 1 3 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.336 0.318 19646 872 1 3 . 1 1 18 18 ASP CB C 18 40.387 40.387 39.698 0.689 19646 873 1 3 . 1 1 18 18 ASP H H 18 8.116 8.116 8.218 -0.102 19646 874 1 3 . 1 1 19 19 ASN N N 19 115.834 115.834 115.111 0.723 19646 875 1 3 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.327 0.329 19646 876 1 3 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.799 -0.569 19646 877 1 3 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.077 0.999 19646 878 1 3 . 1 1 19 19 ASN H H 19 7.669 7.669 7.740 -0.071 19646 879 1 3 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.627 -0.340 19646 880 1 3 . 1 1 20 20 LEU CA C 20 55.807 55.807 54.765 1.042 19646 881 1 3 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.920 -0.162 19646 882 1 3 . 1 1 21 21 ARG N N 21 117.867 117.867 119.762 -1.895 19646 883 1 3 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.460 -0.157 19646 884 1 3 . 1 1 21 21 ARG CA C 21 55.632 55.632 55.881 -0.249 19646 885 1 3 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.216 -0.484 19646 886 1 3 . 1 1 21 21 ARG H H 21 7.897 7.897 7.998 -0.101 19646 887 1 3 . 1 1 22 22 ALA N N 22 123.746 123.746 122.011 1.735 19646 888 1 3 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.972 -0.757 19646 889 1 3 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.664 0.597 19646 890 1 3 . 1 1 22 22 ALA CB C 22 20.466 20.466 21.084 -0.618 19646 891 1 3 . 1 1 22 22 ALA H H 22 7.345 7.345 7.872 -0.527 19646 892 1 3 . 1 1 23 23 GLU N N 23 119.157 119.157 119.600 -0.443 19646 893 1 3 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.649 -0.107 19646 894 1 3 . 1 1 23 23 GLU CA C 23 56.544 56.544 55.238 1.306 19646 895 1 3 . 1 1 23 23 GLU H H 23 8.061 8.061 8.247 -0.186 19646 896 1 3 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.091 0.224 19646 897 1 3 . 1 1 25 25 LEU CA C 25 55.313 55.313 56.938 -1.625 19646 898 1 3 . 1 1 25 25 LEU CB C 25 42.152 42.152 41.084 1.068 19646 899 1 3 . 1 1 26 26 GLU N N 26 121.770 121.770 118.063 3.707 19646 900 1 3 . 1 1 26 26 GLU H H 26 8.165 8.165 8.111 0.054 19646 901 1 3 . 1 1 28 28 THR CB C 28 70.366 70.366 71.758 -1.392 19646 902 1 3 . 1 1 29 29 LYS N N 29 128.269 128.269 122.522 5.747 19646 903 1 3 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.827 0.232 19646 904 1 3 . 1 1 29 29 LYS CA C 29 54.874 54.874 56.058 -1.184 19646 905 1 3 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.714 0.884 19646 906 1 3 . 1 1 29 29 LYS H H 29 8.762 8.762 8.448 0.314 19646 907 1 3 . 1 1 30 30 THR N N 30 116.019 116.019 112.522 3.497 19646 908 1 3 . 1 1 30 30 THR HA H 30 5.450 5.450 5.333 0.117 19646 909 1 3 . 1 1 30 30 THR CA C 30 58.958 58.958 59.745 -0.786 19646 910 1 3 . 1 1 30 30 THR CB C 30 72.724 72.724 72.493 0.231 19646 911 1 3 . 1 1 30 30 THR H H 30 9.410 9.410 9.551 -0.141 19646 912 1 3 . 1 1 31 31 CYS N N 31 115.821 115.821 121.430 -5.609 19646 913 1 3 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.292 0.084 19646 914 1 3 . 1 1 31 31 CYS CA C 31 57.480 57.480 60.962 -3.482 19646 915 1 3 . 1 1 31 31 CYS CB C 31 36.316 36.316 25.685 10.631 19646 916 1 3 . 1 1 31 31 CYS H H 31 8.587 8.587 9.352 -0.765 19646 917 1 3 . 1 1 32 32 GLN N N 32 115.926 115.926 115.374 0.552 19646 918 1 3 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.236 -0.109 19646 919 1 3 . 1 1 32 32 GLN CA C 32 58.102 58.102 56.891 1.211 19646 920 1 3 . 1 1 32 32 GLN CB C 32 29.341 29.341 29.496 -0.155 19646 921 1 3 . 1 1 32 32 GLN H H 32 8.303 8.303 8.259 0.044 19646 922 1 3 . 1 1 33 33 ASN N N 33 117.107 117.107 116.401 0.706 19646 923 1 3 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.725 0.035 19646 924 1 3 . 1 1 33 33 ASN CA C 33 51.927 51.927 53.507 -1.580 19646 925 1 3 . 1 1 33 33 ASN CB C 33 39.325 39.325 38.683 0.642 19646 926 1 3 . 1 1 33 33 ASN H H 33 7.925 7.925 7.816 0.109 19646 927 1 3 . 1 1 34 34 TYR N N 34 120.190 120.190 123.026 -2.836 19646 928 1 3 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.093 -0.208 19646 929 1 3 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.993 1.786 19646 930 1 3 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.709 0.369 19646 931 1 3 . 1 1 34 34 TYR H H 34 7.310 7.310 8.511 -1.201 19646 932 1 3 . 1 1 35 35 ASP N N 35 113.579 113.579 116.000 -2.421 19646 933 1 3 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.571 -0.064 19646 934 1 3 . 1 1 35 35 ASP CA C 35 54.482 54.482 53.785 0.697 19646 935 1 3 . 1 1 35 35 ASP CB C 35 41.078 41.078 40.831 0.247 19646 936 1 3 . 1 1 35 35 ASP H H 35 8.291 8.291 8.823 -0.532 19646 937 1 3 . 1 1 36 36 LEU N N 36 120.878 120.878 119.913 0.965 19646 938 1 3 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.668 -0.262 19646 939 1 3 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.941 1.018 19646 940 1 3 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.613 -2.044 19646 941 1 3 . 1 1 36 36 LEU H H 36 7.787 7.787 7.246 0.541 19646 942 1 3 . 1 1 37 37 GLU N N 37 122.509 122.509 120.146 2.363 19646 943 1 3 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.329 -0.209 19646 944 1 3 . 1 1 37 37 GLU CA C 37 56.295 56.295 55.787 0.508 19646 945 1 3 . 1 1 37 37 GLU CB C 37 30.252 30.252 29.906 0.346 19646 946 1 3 . 1 1 37 37 GLU H H 37 8.490 8.490 8.295 0.195 19646 947 1 3 . 1 1 39 39 MET HA H 39 4.588 4.588 4.415 0.173 19646 948 1 3 . 1 1 39 39 MET CA C 39 54.180 54.180 55.923 -1.743 19646 949 1 3 . 1 1 39 39 MET CB C 39 31.754 31.754 33.300 -1.546 19646 950 1 3 . 1 1 40 40 SER N N 40 118.194 118.194 118.530 -0.336 19646 951 1 3 . 1 1 40 40 SER HA H 40 4.288 4.288 4.327 -0.039 19646 952 1 3 . 1 1 40 40 SER CA C 40 58.207 58.207 59.325 -1.118 19646 953 1 3 . 1 1 40 40 SER CB C 40 63.324 63.324 61.568 1.756 19646 954 1 3 . 1 1 40 40 SER H H 40 8.374 8.374 8.619 -0.245 19646 955 1 3 . 1 1 41 41 MET HA H 41 4.677 4.677 4.335 0.342 19646 956 1 3 . 1 1 41 41 MET CA C 41 54.482 54.482 56.189 -1.707 19646 957 1 3 . 1 1 42 42 GLY N N 42 111.120 111.120 106.275 4.845 19646 958 1 3 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.949 0.474 19646 959 1 3 . 1 1 42 42 GLY H H 42 8.035 8.035 8.502 -0.467 19646 960 1 3 . 1 1 43 43 CYS N N 43 126.270 126.270 118.378 7.892 19646 961 1 3 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.229 0.327 19646 962 1 3 . 1 1 43 43 CYS CB C 43 38.600 38.600 25.728 12.872 19646 963 1 3 . 1 1 43 43 CYS H H 43 8.463 8.463 8.338 0.125 19646 964 1 3 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.434 -0.216 19646 965 1 3 . 1 1 44 44 VAL CA C 44 62.334 62.334 60.143 2.191 19646 966 1 3 . 1 1 44 44 VAL CB C 44 34.050 34.050 34.059 -0.009 19646 967 1 3 . 1 1 45 45 SER N N 45 126.084 126.084 118.000 8.084 19646 968 1 3 . 1 1 45 45 SER HA H 45 4.528 4.528 4.844 -0.316 19646 969 1 3 . 1 1 45 45 SER CA C 45 59.211 59.211 58.888 0.323 19646 970 1 3 . 1 1 45 45 SER CB C 45 64.191 64.191 63.665 0.526 19646 971 1 3 . 1 1 45 45 SER H H 45 8.484 8.484 8.359 0.125 19646 972 1 3 . 1 1 46 46 GLY N N 46 107.758 107.758 112.028 -4.270 19646 973 1 3 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.278 0.480 19646 974 1 3 . 1 1 46 46 GLY H H 46 8.516 8.516 7.851 0.665 19646 975 1 3 . 1 1 47 47 CYS N N 47 120.532 120.532 117.233 3.299 19646 976 1 3 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.770 -0.543 19646 977 1 3 . 1 1 47 47 CYS CA C 47 54.413 54.413 55.857 -1.444 19646 978 1 3 . 1 1 47 47 CYS CB C 47 41.276 41.276 29.486 11.790 19646 979 1 3 . 1 1 47 47 CYS H H 47 8.554 8.554 8.529 0.025 19646 980 1 3 . 1 1 48 48 LEU N N 48 125.794 125.794 120.559 5.235 19646 981 1 3 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.764 -0.078 19646 982 1 3 . 1 1 48 48 LEU CA C 48 53.774 53.774 53.451 0.323 19646 983 1 3 . 1 1 48 48 LEU CB C 48 45.572 45.572 46.804 -1.232 19646 984 1 3 . 1 1 48 48 LEU H H 48 9.410 9.410 8.768 0.642 19646 985 1 3 . 1 1 49 49 CYS N N 49 119.162 119.162 118.425 0.737 19646 986 1 3 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.910 -0.388 19646 987 1 3 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.467 -3.377 19646 988 1 3 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.034 9.599 19646 989 1 3 . 1 1 49 49 CYS H H 49 9.188 9.188 8.583 0.605 19646 990 1 3 . 1 1 52 52 GLY CA C 52 44.936 44.936 44.638 0.298 19646 991 1 3 . 1 1 53 53 MET N N 53 118.736 118.736 118.253 0.483 19646 992 1 3 . 1 1 53 53 MET HA H 53 5.043 5.043 5.141 -0.098 19646 993 1 3 . 1 1 53 53 MET CA C 53 54.425 54.425 54.709 -0.284 19646 994 1 3 . 1 1 53 53 MET CB C 53 37.090 37.090 37.306 -0.216 19646 995 1 3 . 1 1 53 53 MET H H 53 8.297 8.297 7.770 0.527 19646 996 1 3 . 1 1 54 54 VAL N N 54 113.319 113.319 113.468 -0.149 19646 997 1 3 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.818 -0.242 19646 998 1 3 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.517 -0.638 19646 999 1 3 . 1 1 54 54 VAL CB C 54 35.361 35.361 35.529 -0.168 19646 1000 1 3 . 1 1 54 54 VAL H H 54 9.126 9.126 8.580 0.546 19646 1001 1 3 . 1 1 55 55 ARG N N 55 122.532 122.532 124.509 -1.977 19646 1002 1 3 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.494 0.486 19646 1003 1 3 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.243 -0.641 19646 1004 1 3 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.557 0.730 19646 1005 1 3 . 1 1 55 55 ARG H H 55 8.490 8.490 8.757 -0.267 19646 1006 1 3 . 1 1 56 56 HIS N N 56 126.203 126.203 126.435 -0.232 19646 1007 1 3 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.886 -0.028 19646 1008 1 3 . 1 1 56 56 HIS CA C 56 56.971 56.971 55.367 1.604 19646 1009 1 3 . 1 1 56 56 HIS CB C 56 34.758 34.758 33.653 1.105 19646 1010 1 3 . 1 1 56 56 HIS H H 56 9.100 9.100 9.426 -0.326 19646 1011 1 3 . 1 1 57 57 GLU N N 57 125.530 125.530 128.685 -3.155 19646 1012 1 3 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.842 -0.279 19646 1013 1 3 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.438 0.238 19646 1014 1 3 . 1 1 57 57 GLU CB C 57 26.921 26.921 28.181 -1.260 19646 1015 1 3 . 1 1 57 57 GLU H H 57 8.953 8.953 9.232 -0.279 19646 1016 1 3 . 1 1 58 58 ASN N N 58 114.182 114.182 109.196 4.986 19646 1017 1 3 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.354 0.053 19646 1018 1 3 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.346 -0.373 19646 1019 1 3 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.307 0.767 19646 1020 1 3 . 1 1 58 58 ASN H H 58 8.687 8.687 8.558 0.129 19646 1021 1 3 . 1 1 59 59 ARG N N 59 118.232 118.232 118.390 -0.158 19646 1022 1 3 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.654 0.096 19646 1023 1 3 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.993 -0.439 19646 1024 1 3 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.744 -0.420 19646 1025 1 3 . 1 1 59 59 ARG H H 59 8.027 8.027 8.236 -0.209 19646 1026 1 3 . 1 1 60 60 CYS N N 60 117.965 117.965 121.770 -3.805 19646 1027 1 3 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.635 -0.158 19646 1028 1 3 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.127 -4.146 19646 1029 1 3 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.619 14.357 19646 1030 1 3 . 1 1 60 60 CYS H H 60 8.703 8.703 8.656 0.047 19646 1031 1 3 . 1 1 61 61 VAL N N 61 119.418 119.418 120.363 -0.945 19646 1032 1 3 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.582 0.043 19646 1033 1 3 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.131 -0.135 19646 1034 1 3 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.029 1.333 19646 1035 1 3 . 1 1 61 61 VAL H H 61 9.671 9.671 8.814 0.857 19646 1036 1 3 . 1 1 62 62 ALA N N 62 125.768 125.768 123.958 1.810 19646 1037 1 3 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.468 -0.112 19646 1038 1 3 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.422 0.996 19646 1039 1 3 . 1 1 62 62 ALA CB C 62 18.618 18.618 20.379 -1.761 19646 1040 1 3 . 1 1 62 62 ALA H H 62 8.552 8.552 8.321 0.231 19646 1041 1 3 . 1 1 63 63 LEU N N 63 123.359 123.359 123.495 -0.136 19646 1042 1 3 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.779 0.003 19646 1043 1 3 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.075 0.106 19646 1044 1 3 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.739 1.672 19646 1045 1 3 . 1 1 63 63 LEU H H 63 7.979 7.979 8.963 -0.984 19646 1046 1 3 . 1 1 64 64 GLU N N 64 113.695 113.695 114.692 -0.997 19646 1047 1 3 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.974 0.051 19646 1048 1 3 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.492 0.010 19646 1049 1 3 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.490 -0.223 19646 1050 1 3 . 1 1 64 64 GLU H H 64 8.950 8.950 8.665 0.285 19646 1051 1 3 . 1 1 65 65 ARG N N 65 118.469 118.469 117.219 1.250 19646 1052 1 3 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.434 -0.189 19646 1053 1 3 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.678 -1.124 19646 1054 1 3 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.821 -1.663 19646 1055 1 3 . 1 1 65 65 ARG H H 65 8.153 8.153 7.815 0.338 19646 1056 1 3 . 1 1 66 66 CYS N N 66 119.490 119.490 120.885 -1.395 19646 1057 1 3 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.205 0.019 19646 1058 1 3 . 1 1 66 66 CYS CA C 66 55.125 55.125 59.139 -4.014 19646 1059 1 3 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.493 10.705 19646 1060 1 3 . 1 1 66 66 CYS H H 66 7.601 7.601 7.715 -0.114 19646 1061 1 3 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.189 0.248 19646 1062 1 3 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.122 0.336 19646 1063 1 3 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.302 1.366 19646 1064 1 3 . 1 1 68 68 CYS N N 68 112.961 112.961 115.520 -2.559 19646 1065 1 3 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.683 -0.355 19646 1066 1 3 . 1 1 68 68 CYS CA C 68 56.386 56.386 56.135 0.251 19646 1067 1 3 . 1 1 68 68 CYS CB C 68 42.435 42.435 29.849 12.586 19646 1068 1 3 . 1 1 68 68 CYS H H 68 8.424 8.424 8.063 0.361 19646 1069 1 3 . 1 1 69 69 PHE N N 69 118.787 118.787 117.934 0.853 19646 1070 1 3 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.024 -0.193 19646 1071 1 3 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.444 -0.320 19646 1072 1 3 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.867 -0.316 19646 1073 1 3 . 1 1 69 69 PHE H H 69 8.799 8.799 8.862 -0.063 19646 1074 1 3 . 1 1 70 70 HIS N N 70 123.887 123.887 123.381 0.506 19646 1075 1 3 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.863 0.105 19646 1076 1 3 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.662 2.093 19646 1077 1 3 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.078 1.750 19646 1078 1 3 . 1 1 70 70 HIS H H 70 9.441 9.441 9.863 -0.422 19646 1079 1 3 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.827 -0.094 19646 1080 1 3 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.205 0.307 19646 1081 1 3 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.476 -0.744 19646 1082 1 3 . 1 1 72 72 GLY N N 72 104.219 104.219 101.472 2.747 19646 1083 1 3 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.474 0.012 19646 1084 1 3 . 1 1 72 72 GLY H H 72 8.665 8.665 8.592 0.073 19646 1085 1 3 . 1 1 73 73 LYS N N 73 122.208 122.208 122.034 0.174 19646 1086 1 3 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.590 0.080 19646 1087 1 3 . 1 1 73 73 LYS CA C 73 54.931 54.931 54.776 0.154 19646 1088 1 3 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.317 0.807 19646 1089 1 3 . 1 1 73 73 LYS H H 73 7.951 7.951 7.762 0.189 19646 1090 1 3 . 1 1 74 74 GLU N N 74 122.599 122.599 123.348 -0.749 19646 1091 1 3 . 1 1 74 74 GLU HA H 74 4.322 4.322 4.885 -0.563 19646 1092 1 3 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.582 0.032 19646 1093 1 3 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.021 0.776 19646 1094 1 3 . 1 1 74 74 GLU H H 74 8.216 8.216 8.628 -0.412 19646 1095 1 3 . 1 1 75 75 TYR N N 75 124.173 124.173 125.307 -1.134 19646 1096 1 3 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.733 -0.302 19646 1097 1 3 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.750 0.481 19646 1098 1 3 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.921 -0.047 19646 1099 1 3 . 1 1 75 75 TYR H H 75 8.937 8.937 9.098 -0.161 19646 1100 1 3 . 1 1 76 76 ALA N N 76 124.606 124.606 121.100 3.506 19646 1101 1 3 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.617 -0.260 19646 1102 1 3 . 1 1 76 76 ALA CA C 76 49.933 49.933 48.932 1.001 19646 1103 1 3 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.875 -2.068 19646 1104 1 3 . 1 1 76 76 ALA H H 76 8.676 8.676 8.575 0.101 19646 1105 1 3 . 1 1 77 77 PRO HA H 77 3.854 3.854 3.840 0.014 19646 1106 1 3 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.762 0.122 19646 1107 1 3 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.084 0.083 19646 1108 1 3 . 1 1 78 78 GLY N N 78 113.317 113.317 112.946 0.371 19646 1109 1 3 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.861 0.105 19646 1110 1 3 . 1 1 78 78 GLY H H 78 9.487 9.487 8.525 0.962 19646 1111 1 3 . 1 1 79 79 GLU N N 79 120.804 120.804 121.716 -0.912 19646 1112 1 3 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.500 -0.014 19646 1113 1 3 . 1 1 79 79 GLU CA C 79 57.610 57.610 56.162 1.448 19646 1114 1 3 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.630 -0.369 19646 1115 1 3 . 1 1 79 79 GLU H H 79 8.254 8.254 7.748 0.506 19646 1116 1 3 . 1 1 80 80 THR N N 80 110.916 110.916 116.105 -5.189 19646 1117 1 3 . 1 1 80 80 THR HA H 80 5.752 5.752 5.628 0.124 19646 1118 1 3 . 1 1 80 80 THR CA C 80 59.984 59.984 59.347 0.637 19646 1119 1 3 . 1 1 80 80 THR CB C 80 72.217 72.217 70.873 1.344 19646 1120 1 3 . 1 1 80 80 THR H H 80 8.132 8.132 8.308 -0.176 19646 1121 1 3 . 1 1 81 81 VAL N N 81 117.320 117.320 117.952 -0.632 19646 1122 1 3 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.513 -0.309 19646 1123 1 3 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.801 -0.113 19646 1124 1 3 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.161 0.321 19646 1125 1 3 . 1 1 81 81 VAL H H 81 8.459 8.459 9.018 -0.559 19646 1126 1 3 . 1 1 82 82 LYS N N 82 123.511 123.511 124.325 -0.814 19646 1127 1 3 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.488 0.323 19646 1128 1 3 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.827 -0.972 19646 1129 1 3 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.047 0.250 19646 1130 1 3 . 1 1 82 82 LYS H H 82 8.017 8.017 8.381 -0.364 19646 1131 1 3 . 1 1 83 83 ILE N N 83 125.653 125.653 126.801 -1.148 19646 1132 1 3 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.307 -0.312 19646 1133 1 3 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.276 0.582 19646 1134 1 3 . 1 1 83 83 ILE CB C 83 38.347 38.347 39.744 -1.397 19646 1135 1 3 . 1 1 83 83 ILE H H 83 8.039 8.039 9.156 -1.117 19646 1136 1 3 . 1 1 84 84 GLY CA C 84 47.357 47.357 45.483 1.874 19646 1137 1 3 . 1 1 85 85 CYS N N 85 122.743 122.743 118.668 4.075 19646 1138 1 3 . 1 1 85 85 CYS HA H 85 4.929 4.929 3.864 1.065 19646 1139 1 3 . 1 1 85 85 CYS CA C 85 58.558 58.558 60.455 -1.897 19646 1140 1 3 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.796 11.175 19646 1141 1 3 . 1 1 85 85 CYS H H 85 8.522 8.522 8.608 -0.086 19646 1142 1 3 . 1 1 86 86 ASN N N 86 121.768 121.768 120.867 0.901 19646 1143 1 3 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.225 -0.302 19646 1144 1 3 . 1 1 86 86 ASN CA C 86 53.858 53.858 53.042 0.816 19646 1145 1 3 . 1 1 86 86 ASN CB C 86 41.629 41.629 39.710 1.919 19646 1146 1 3 . 1 1 86 86 ASN H H 86 8.165 8.165 8.197 -0.032 19646 1147 1 3 . 1 1 87 87 THR N N 87 115.576 115.576 121.687 -6.111 19646 1148 1 3 . 1 1 87 87 THR HA H 87 4.613 4.613 5.122 -0.509 19646 1149 1 3 . 1 1 87 87 THR CA C 87 62.341 62.341 61.129 1.212 19646 1150 1 3 . 1 1 87 87 THR CB C 87 70.460 70.460 70.535 -0.075 19646 1151 1 3 . 1 1 87 87 THR H H 87 8.250 8.250 8.390 -0.140 19646 1152 1 3 . 1 1 88 88 CYS N N 88 124.212 124.212 124.760 -0.548 19646 1153 1 3 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.423 0.121 19646 1154 1 3 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.725 -2.858 19646 1155 1 3 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.794 18.665 19646 1156 1 3 . 1 1 88 88 CYS H H 88 9.054 9.054 9.053 0.001 19646 1157 1 3 . 1 1 89 89 VAL N N 89 122.162 122.162 122.104 0.058 19646 1158 1 3 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.290 -0.244 19646 1159 1 3 . 1 1 89 89 VAL CA C 89 59.590 59.590 60.063 -0.473 19646 1160 1 3 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.609 -1.414 19646 1161 1 3 . 1 1 89 89 VAL H H 89 8.888 8.888 8.283 0.605 19646 1162 1 3 . 1 1 90 90 CYS N N 90 128.312 128.312 127.864 0.448 19646 1163 1 3 . 1 1 90 90 CYS HA H 90 4.170 4.170 4.078 0.092 19646 1164 1 3 . 1 1 90 90 CYS CA C 90 54.727 54.727 58.521 -3.794 19646 1165 1 3 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.128 12.787 19646 1166 1 3 . 1 1 90 90 CYS H H 90 8.382 8.382 8.449 -0.067 19646 1167 1 3 . 1 1 91 91 ARG N N 91 132.067 132.067 125.987 6.080 19646 1168 1 3 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.500 -0.191 19646 1169 1 3 . 1 1 91 91 ARG CA C 91 56.304 56.304 54.779 1.524 19646 1170 1 3 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.343 -0.460 19646 1171 1 3 . 1 1 91 91 ARG H H 91 9.051 9.051 9.014 0.037 19646 1172 1 3 . 1 1 92 92 ASP N N 92 128.437 128.437 125.611 2.826 19646 1173 1 3 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.319 -0.115 19646 1174 1 3 . 1 1 92 92 ASP CA C 92 55.745 55.745 54.847 0.898 19646 1175 1 3 . 1 1 92 92 ASP CB C 92 39.142 39.142 40.023 -0.881 19646 1176 1 3 . 1 1 92 92 ASP H H 92 9.328 9.328 8.831 0.497 19646 1177 1 3 . 1 1 93 93 ARG N N 93 108.225 108.225 110.835 -2.610 19646 1178 1 3 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.671 -0.398 19646 1179 1 3 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.925 0.476 19646 1180 1 3 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.175 0.386 19646 1181 1 3 . 1 1 93 93 ARG H H 93 8.607 8.607 8.494 0.113 19646 1182 1 3 . 1 1 94 94 LYS N N 94 121.587 121.587 117.296 4.291 19646 1183 1 3 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.526 -0.002 19646 1184 1 3 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.401 -0.526 19646 1185 1 3 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.217 -0.111 19646 1186 1 3 . 1 1 94 94 LYS H H 94 7.712 7.712 7.013 0.699 19646 1187 1 3 . 1 1 95 95 TRP N N 95 120.035 120.035 121.405 -1.370 19646 1188 1 3 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.013 -0.201 19646 1189 1 3 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.042 -1.156 19646 1190 1 3 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.466 -0.209 19646 1191 1 3 . 1 1 95 95 TRP H H 95 8.366 8.366 8.595 -0.229 19646 1192 1 3 . 1 1 96 96 ASN N N 96 125.356 125.356 123.099 2.257 19646 1193 1 3 . 1 1 96 96 ASN HA H 96 5.068 5.068 4.996 0.072 19646 1194 1 3 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.282 0.550 19646 1195 1 3 . 1 1 96 96 ASN CB C 96 39.532 39.532 40.303 -0.770 19646 1196 1 3 . 1 1 96 96 ASN H H 96 9.268 9.268 9.152 0.116 19646 1197 1 3 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.152 0.560 19646 1198 1 3 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.485 -2.677 19646 1199 1 3 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.262 19.641 19646 1200 1 3 . 1 1 98 98 THR N N 98 112.700 112.700 120.561 -7.861 19646 1201 1 3 . 1 1 98 98 THR HA H 98 4.183 4.183 3.998 0.185 19646 1202 1 3 . 1 1 98 98 THR CA C 98 62.852 62.852 65.820 -2.968 19646 1203 1 3 . 1 1 98 98 THR CB C 98 70.176 70.176 68.471 1.705 19646 1204 1 3 . 1 1 98 98 THR H H 98 8.221 8.221 8.878 -0.657 19646 1205 1 3 . 1 1 99 99 ASP N N 99 120.286 120.286 116.913 3.373 19646 1206 1 3 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.461 0.188 19646 1207 1 3 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.360 -2.653 19646 1208 1 3 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.609 1.200 19646 1209 1 3 . 1 1 99 99 ASP H H 99 8.038 8.038 8.496 -0.458 19646 1210 1 3 . 1 1 100 100 HIS N N 100 120.257 120.257 115.243 5.014 19646 1211 1 3 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.479 0.176 19646 1212 1 3 . 1 1 100 100 HIS CA C 100 55.554 55.554 54.742 0.812 19646 1213 1 3 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.700 0.175 19646 1214 1 3 . 1 1 100 100 HIS H H 100 8.654 8.654 7.839 0.815 19646 1215 1 3 . 1 1 101 101 VAL N N 101 123.478 123.478 121.549 1.929 19646 1216 1 3 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.949 0.033 19646 1217 1 3 . 1 1 101 101 VAL CA C 101 62.929 62.929 63.220 -0.291 19646 1218 1 3 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.187 -0.344 19646 1219 1 3 . 1 1 101 101 VAL H H 101 8.687 8.687 8.582 0.105 19646 1220 1 3 . 1 1 102 102 CYS N N 102 125.981 125.981 123.194 2.787 19646 1221 1 3 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.721 0.123 19646 1222 1 3 . 1 1 102 102 CYS CA C 102 52.964 52.964 57.292 -4.328 19646 1223 1 3 . 1 1 102 102 CYS CB C 102 37.591 37.591 28.562 9.029 19646 1224 1 3 . 1 1 102 102 CYS H H 102 8.700 8.700 8.633 0.067 19646 1225 1 4 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.676 -0.362 19646 1226 1 4 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.263 0.308 19646 1227 1 4 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.333 -0.018 19646 1228 1 4 . 1 1 3 3 MET HA H 3 4.438 4.438 4.054 0.384 19646 1229 1 4 . 1 1 3 3 MET CA C 3 55.752 55.752 55.709 0.043 19646 1230 1 4 . 1 1 3 3 MET CB C 3 32.785 32.785 30.743 2.042 19646 1231 1 4 . 1 1 6 6 CYS N N 6 123.547 123.547 119.230 4.317 19646 1232 1 4 . 1 1 6 6 CYS H H 6 8.184 8.184 8.075 0.109 19646 1233 1 4 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.360 0.205 19646 1234 1 4 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.803 -0.725 19646 1235 1 4 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.136 -0.500 19646 1236 1 4 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.280 0.284 19646 1237 1 4 . 1 1 9 9 PRO CA C 9 64.007 64.007 63.891 0.116 19646 1238 1 4 . 1 1 9 9 PRO CB C 9 33.632 33.632 31.943 1.689 19646 1239 1 4 . 1 1 10 10 MET N N 10 123.176 123.176 121.663 1.513 19646 1240 1 4 . 1 1 10 10 MET HA H 10 4.346 4.346 4.601 -0.255 19646 1241 1 4 . 1 1 10 10 MET CA C 10 57.932 57.932 56.619 1.313 19646 1242 1 4 . 1 1 10 10 MET CB C 10 33.859 33.859 34.621 -0.762 19646 1243 1 4 . 1 1 10 10 MET H H 10 8.759 8.759 8.451 0.308 19646 1244 1 4 . 1 1 11 11 VAL N N 11 116.266 116.266 119.640 -3.374 19646 1245 1 4 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.284 0.017 19646 1246 1 4 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.339 -1.607 19646 1247 1 4 . 1 1 11 11 VAL CB C 11 35.145 35.145 33.500 1.645 19646 1248 1 4 . 1 1 11 11 VAL H H 11 8.855 8.855 8.008 0.847 19646 1249 1 4 . 1 1 12 12 LYS N N 12 125.383 125.383 128.268 -2.885 19646 1250 1 4 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.676 -0.305 19646 1251 1 4 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.963 0.752 19646 1252 1 4 . 1 1 12 12 LYS CB C 12 33.170 33.170 32.595 0.575 19646 1253 1 4 . 1 1 12 12 LYS H H 12 8.448 8.448 8.638 -0.190 19646 1254 1 4 . 1 1 13 13 LEU N N 13 132.136 132.136 123.797 8.339 19646 1255 1 4 . 1 1 13 13 LEU HA H 13 4.549 4.549 5.069 -0.520 19646 1256 1 4 . 1 1 13 13 LEU CA C 13 54.112 54.112 53.797 0.315 19646 1257 1 4 . 1 1 13 13 LEU CB C 13 43.288 43.288 43.710 -0.422 19646 1258 1 4 . 1 1 13 13 LEU H H 13 9.145 9.145 8.528 0.617 19646 1259 1 4 . 1 1 14 14 VAL N N 14 127.590 127.590 116.913 10.677 19646 1260 1 4 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.442 -0.293 19646 1261 1 4 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.938 1.194 19646 1262 1 4 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.757 -2.392 19646 1263 1 4 . 1 1 14 14 VAL H H 14 8.578 8.578 8.227 0.351 19646 1264 1 4 . 1 1 15 15 CYS N N 15 129.201 129.201 122.123 7.078 19646 1265 1 4 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.904 -0.613 19646 1266 1 4 . 1 1 15 15 CYS CA C 15 56.014 56.014 55.029 0.985 19646 1267 1 4 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.296 13.786 19646 1268 1 4 . 1 1 15 15 CYS H H 15 8.643 8.643 8.532 0.111 19646 1269 1 4 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.313 0.184 19646 1270 1 4 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.285 -0.935 19646 1271 1 4 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.406 -0.255 19646 1272 1 4 . 1 1 17 17 ALA N N 17 124.507 124.507 121.245 3.262 19646 1273 1 4 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.085 0.035 19646 1274 1 4 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.157 -0.740 19646 1275 1 4 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.630 0.252 19646 1276 1 4 . 1 1 17 17 ALA H H 17 8.553 8.553 8.280 0.273 19646 1277 1 4 . 1 1 18 18 ASP N N 18 114.322 114.322 116.110 -1.788 19646 1278 1 4 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.682 -0.177 19646 1279 1 4 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.868 -0.214 19646 1280 1 4 . 1 1 18 18 ASP CB C 18 40.387 40.387 41.077 -0.690 19646 1281 1 4 . 1 1 18 18 ASP H H 18 8.116 8.116 8.239 -0.123 19646 1282 1 4 . 1 1 19 19 ASN N N 19 115.834 115.834 114.203 1.631 19646 1283 1 4 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.522 0.134 19646 1284 1 4 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.611 -0.381 19646 1285 1 4 . 1 1 19 19 ASN CB C 19 38.076 38.076 36.954 1.122 19646 1286 1 4 . 1 1 19 19 ASN H H 19 7.669 7.669 8.174 -0.505 19646 1287 1 4 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.671 -0.384 19646 1288 1 4 . 1 1 20 20 LEU CA C 20 55.807 55.807 54.864 0.943 19646 1289 1 4 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.823 -0.065 19646 1290 1 4 . 1 1 21 21 ARG N N 21 117.867 117.867 120.872 -3.005 19646 1291 1 4 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.395 -0.092 19646 1292 1 4 . 1 1 21 21 ARG CA C 21 55.632 55.632 56.200 -0.568 19646 1293 1 4 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.323 -0.591 19646 1294 1 4 . 1 1 21 21 ARG H H 21 7.897 7.897 7.689 0.208 19646 1295 1 4 . 1 1 22 22 ALA N N 22 123.746 123.746 123.524 0.222 19646 1296 1 4 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.212 0.003 19646 1297 1 4 . 1 1 22 22 ALA CA C 22 52.261 52.261 52.591 -0.330 19646 1298 1 4 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.082 1.384 19646 1299 1 4 . 1 1 22 22 ALA H H 22 7.345 7.345 8.451 -1.106 19646 1300 1 4 . 1 1 23 23 GLU N N 23 119.157 119.157 114.464 4.693 19646 1301 1 4 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.006 0.536 19646 1302 1 4 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.796 -0.252 19646 1303 1 4 . 1 1 23 23 GLU H H 23 8.061 8.061 8.594 -0.533 19646 1304 1 4 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.298 0.017 19646 1305 1 4 . 1 1 25 25 LEU CA C 25 55.313 55.313 54.994 0.319 19646 1306 1 4 . 1 1 25 25 LEU CB C 25 42.152 42.152 40.164 1.988 19646 1307 1 4 . 1 1 26 26 GLU N N 26 121.770 121.770 121.804 -0.034 19646 1308 1 4 . 1 1 26 26 GLU H H 26 8.165 8.165 8.505 -0.340 19646 1309 1 4 . 1 1 28 28 THR CB C 28 70.366 70.366 69.541 0.825 19646 1310 1 4 . 1 1 29 29 LYS N N 29 128.269 128.269 120.163 8.106 19646 1311 1 4 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.624 0.435 19646 1312 1 4 . 1 1 29 29 LYS CA C 29 54.874 54.874 56.446 -1.572 19646 1313 1 4 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.279 1.319 19646 1314 1 4 . 1 1 29 29 LYS H H 29 8.762 8.762 8.371 0.391 19646 1315 1 4 . 1 1 30 30 THR N N 30 116.019 116.019 117.822 -1.803 19646 1316 1 4 . 1 1 30 30 THR HA H 30 5.450 5.450 4.653 0.797 19646 1317 1 4 . 1 1 30 30 THR CA C 30 58.958 58.958 61.850 -2.892 19646 1318 1 4 . 1 1 30 30 THR CB C 30 72.724 72.724 72.401 0.323 19646 1319 1 4 . 1 1 30 30 THR H H 30 9.410 9.410 7.908 1.502 19646 1320 1 4 . 1 1 31 31 CYS N N 31 115.821 115.821 121.181 -5.360 19646 1321 1 4 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.294 0.082 19646 1322 1 4 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.351 -3.871 19646 1323 1 4 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.333 9.983 19646 1324 1 4 . 1 1 31 31 CYS H H 31 8.587 8.587 9.414 -0.827 19646 1325 1 4 . 1 1 32 32 GLN N N 32 115.926 115.926 116.432 -0.506 19646 1326 1 4 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.283 -0.156 19646 1327 1 4 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.663 0.439 19646 1328 1 4 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.736 0.605 19646 1329 1 4 . 1 1 32 32 GLN H H 32 8.303 8.303 8.453 -0.150 19646 1330 1 4 . 1 1 33 33 ASN N N 33 117.107 117.107 116.510 0.597 19646 1331 1 4 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.921 -0.161 19646 1332 1 4 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.885 -0.958 19646 1333 1 4 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.449 -0.124 19646 1334 1 4 . 1 1 33 33 ASN H H 33 7.925 7.925 7.714 0.211 19646 1335 1 4 . 1 1 34 34 TYR N N 34 120.190 120.190 121.573 -1.383 19646 1336 1 4 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.207 -0.322 19646 1337 1 4 . 1 1 34 34 TYR CA C 34 63.779 63.779 60.968 2.811 19646 1338 1 4 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.448 0.630 19646 1339 1 4 . 1 1 34 34 TYR H H 34 7.310 7.310 8.583 -1.273 19646 1340 1 4 . 1 1 35 35 ASP N N 35 113.579 113.579 117.096 -3.517 19646 1341 1 4 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.386 0.121 19646 1342 1 4 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.364 0.118 19646 1343 1 4 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.590 -0.512 19646 1344 1 4 . 1 1 35 35 ASP H H 35 8.291 8.291 8.496 -0.205 19646 1345 1 4 . 1 1 36 36 LEU N N 36 120.878 120.878 120.486 0.392 19646 1346 1 4 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.544 -0.138 19646 1347 1 4 . 1 1 36 36 LEU CA C 36 53.959 53.959 53.530 0.429 19646 1348 1 4 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.136 -1.567 19646 1349 1 4 . 1 1 36 36 LEU H H 36 7.787 7.787 7.529 0.258 19646 1350 1 4 . 1 1 37 37 GLU N N 37 122.509 122.509 121.815 0.694 19646 1351 1 4 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.116 0.004 19646 1352 1 4 . 1 1 37 37 GLU CA C 37 56.295 56.295 57.676 -1.381 19646 1353 1 4 . 1 1 37 37 GLU CB C 37 30.252 30.252 29.408 0.844 19646 1354 1 4 . 1 1 37 37 GLU H H 37 8.490 8.490 8.454 0.036 19646 1355 1 4 . 1 1 39 39 MET HA H 39 4.588 4.588 4.243 0.345 19646 1356 1 4 . 1 1 39 39 MET CA C 39 54.180 54.180 57.521 -3.341 19646 1357 1 4 . 1 1 39 39 MET CB C 39 31.754 31.754 32.684 -0.929 19646 1358 1 4 . 1 1 40 40 SER N N 40 118.194 118.194 115.056 3.138 19646 1359 1 4 . 1 1 40 40 SER HA H 40 4.288 4.288 4.551 -0.263 19646 1360 1 4 . 1 1 40 40 SER CA C 40 58.207 58.207 57.313 0.894 19646 1361 1 4 . 1 1 40 40 SER CB C 40 63.324 63.324 63.279 0.045 19646 1362 1 4 . 1 1 40 40 SER H H 40 8.374 8.374 7.879 0.495 19646 1363 1 4 . 1 1 41 41 MET HA H 41 4.677 4.677 4.540 0.137 19646 1364 1 4 . 1 1 41 41 MET CA C 41 54.482 54.482 55.053 -0.571 19646 1365 1 4 . 1 1 42 42 GLY N N 42 111.120 111.120 110.805 0.315 19646 1366 1 4 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.614 0.809 19646 1367 1 4 . 1 1 42 42 GLY H H 42 8.035 8.035 8.383 -0.348 19646 1368 1 4 . 1 1 43 43 CYS N N 43 126.270 126.270 120.454 5.816 19646 1369 1 4 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.663 -0.107 19646 1370 1 4 . 1 1 43 43 CYS CB C 43 38.600 38.600 25.688 12.912 19646 1371 1 4 . 1 1 43 43 CYS H H 43 8.463 8.463 8.403 0.060 19646 1372 1 4 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.254 -0.036 19646 1373 1 4 . 1 1 44 44 VAL CA C 44 62.334 62.334 61.321 1.013 19646 1374 1 4 . 1 1 44 44 VAL CB C 44 34.050 34.050 35.064 -1.014 19646 1375 1 4 . 1 1 45 45 SER N N 45 126.084 126.084 122.193 3.891 19646 1376 1 4 . 1 1 45 45 SER HA H 45 4.528 4.528 4.636 -0.108 19646 1377 1 4 . 1 1 45 45 SER CA C 45 59.211 59.211 58.949 0.262 19646 1378 1 4 . 1 1 45 45 SER CB C 45 64.191 64.191 64.188 0.004 19646 1379 1 4 . 1 1 45 45 SER H H 45 8.484 8.484 8.544 -0.060 19646 1380 1 4 . 1 1 46 46 GLY N N 46 107.758 107.758 110.549 -2.791 19646 1381 1 4 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.294 0.464 19646 1382 1 4 . 1 1 46 46 GLY H H 46 8.516 8.516 8.253 0.263 19646 1383 1 4 . 1 1 47 47 CYS N N 47 120.532 120.532 119.999 0.533 19646 1384 1 4 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.578 -0.351 19646 1385 1 4 . 1 1 47 47 CYS CA C 47 54.413 54.413 57.331 -2.918 19646 1386 1 4 . 1 1 47 47 CYS CB C 47 41.276 41.276 26.682 14.594 19646 1387 1 4 . 1 1 47 47 CYS H H 47 8.554 8.554 8.445 0.109 19646 1388 1 4 . 1 1 48 48 LEU N N 48 125.794 125.794 123.408 2.386 19646 1389 1 4 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.806 -0.120 19646 1390 1 4 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.683 1.091 19646 1391 1 4 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.363 0.209 19646 1392 1 4 . 1 1 48 48 LEU H H 48 9.410 9.410 8.033 1.377 19646 1393 1 4 . 1 1 49 49 CYS N N 49 119.162 119.162 117.720 1.442 19646 1394 1 4 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.692 -0.170 19646 1395 1 4 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.573 -3.483 19646 1396 1 4 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.227 9.406 19646 1397 1 4 . 1 1 49 49 CYS H H 49 9.188 9.188 8.491 0.697 19646 1398 1 4 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.477 -0.541 19646 1399 1 4 . 1 1 53 53 MET N N 53 118.736 118.736 118.649 0.087 19646 1400 1 4 . 1 1 53 53 MET HA H 53 5.043 5.043 5.176 -0.133 19646 1401 1 4 . 1 1 53 53 MET CA C 53 54.425 54.425 54.580 -0.155 19646 1402 1 4 . 1 1 53 53 MET CB C 53 37.090 37.090 36.444 0.646 19646 1403 1 4 . 1 1 53 53 MET H H 53 8.297 8.297 7.199 1.098 19646 1404 1 4 . 1 1 54 54 VAL N N 54 113.319 113.319 115.413 -2.094 19646 1405 1 4 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.632 -0.056 19646 1406 1 4 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.592 -0.713 19646 1407 1 4 . 1 1 54 54 VAL CB C 54 35.361 35.361 35.435 -0.074 19646 1408 1 4 . 1 1 54 54 VAL H H 54 9.126 9.126 8.911 0.215 19646 1409 1 4 . 1 1 55 55 ARG N N 55 122.532 122.532 124.230 -1.698 19646 1410 1 4 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.599 0.381 19646 1411 1 4 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.136 -0.534 19646 1412 1 4 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.546 0.741 19646 1413 1 4 . 1 1 55 55 ARG H H 55 8.490 8.490 8.565 -0.075 19646 1414 1 4 . 1 1 56 56 HIS N N 56 126.203 126.203 124.787 1.416 19646 1415 1 4 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.862 -0.004 19646 1416 1 4 . 1 1 56 56 HIS CA C 56 56.971 56.971 55.009 1.962 19646 1417 1 4 . 1 1 56 56 HIS CB C 56 34.758 34.758 33.126 1.632 19646 1418 1 4 . 1 1 56 56 HIS H H 56 9.100 9.100 9.326 -0.226 19646 1419 1 4 . 1 1 57 57 GLU N N 57 125.530 125.530 127.110 -1.580 19646 1420 1 4 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.822 -0.259 19646 1421 1 4 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.496 0.180 19646 1422 1 4 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.821 -0.900 19646 1423 1 4 . 1 1 57 57 GLU H H 57 8.953 8.953 9.371 -0.418 19646 1424 1 4 . 1 1 58 58 ASN N N 58 114.182 114.182 109.621 4.561 19646 1425 1 4 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.418 -0.011 19646 1426 1 4 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.282 -0.309 19646 1427 1 4 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.761 0.313 19646 1428 1 4 . 1 1 58 58 ASN H H 58 8.687 8.687 8.481 0.206 19646 1429 1 4 . 1 1 59 59 ARG N N 59 118.232 118.232 118.570 -0.338 19646 1430 1 4 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.731 0.019 19646 1431 1 4 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.598 -0.044 19646 1432 1 4 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.568 -0.244 19646 1433 1 4 . 1 1 59 59 ARG H H 59 8.027 8.027 8.140 -0.113 19646 1434 1 4 . 1 1 60 60 CYS N N 60 117.965 117.965 121.737 -3.772 19646 1435 1 4 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.520 -0.043 19646 1436 1 4 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.235 -4.255 19646 1437 1 4 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.820 14.156 19646 1438 1 4 . 1 1 60 60 CYS H H 60 8.703 8.703 8.789 -0.086 19646 1439 1 4 . 1 1 61 61 VAL N N 61 119.418 119.418 119.142 0.276 19646 1440 1 4 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.607 0.018 19646 1441 1 4 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.824 -0.828 19646 1442 1 4 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.386 0.976 19646 1443 1 4 . 1 1 61 61 VAL H H 61 9.671 9.671 8.829 0.842 19646 1444 1 4 . 1 1 62 62 ALA N N 62 125.768 125.768 123.419 2.349 19646 1445 1 4 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.738 -0.382 19646 1446 1 4 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.567 0.851 19646 1447 1 4 . 1 1 62 62 ALA CB C 62 18.618 18.618 20.088 -1.470 19646 1448 1 4 . 1 1 62 62 ALA H H 62 8.552 8.552 8.430 0.122 19646 1449 1 4 . 1 1 63 63 LEU N N 63 123.359 123.359 122.697 0.662 19646 1450 1 4 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.886 -0.104 19646 1451 1 4 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.465 -0.283 19646 1452 1 4 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.783 1.628 19646 1453 1 4 . 1 1 63 63 LEU H H 63 7.979 7.979 8.513 -0.534 19646 1454 1 4 . 1 1 64 64 GLU N N 64 113.695 113.695 114.716 -1.021 19646 1455 1 4 . 1 1 64 64 GLU HA H 64 4.025 4.025 4.057 -0.032 19646 1456 1 4 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.490 0.012 19646 1457 1 4 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.561 -0.294 19646 1458 1 4 . 1 1 64 64 GLU H H 64 8.950 8.950 8.761 0.189 19646 1459 1 4 . 1 1 65 65 ARG N N 65 118.469 118.469 117.221 1.248 19646 1460 1 4 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.456 -0.211 19646 1461 1 4 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.626 -1.072 19646 1462 1 4 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.909 -1.751 19646 1463 1 4 . 1 1 65 65 ARG H H 65 8.153 8.153 7.972 0.181 19646 1464 1 4 . 1 1 66 66 CYS N N 66 119.490 119.490 121.438 -1.948 19646 1465 1 4 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.331 -0.107 19646 1466 1 4 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.592 -2.467 19646 1467 1 4 . 1 1 66 66 CYS CB C 66 37.198 37.198 27.052 10.146 19646 1468 1 4 . 1 1 66 66 CYS H H 66 7.601 7.601 7.479 0.122 19646 1469 1 4 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.244 0.193 19646 1470 1 4 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.155 0.303 19646 1471 1 4 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.202 1.466 19646 1472 1 4 . 1 1 68 68 CYS N N 68 112.961 112.961 114.851 -1.890 19646 1473 1 4 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.621 -0.293 19646 1474 1 4 . 1 1 68 68 CYS CA C 68 56.386 56.386 56.149 0.237 19646 1475 1 4 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.065 12.370 19646 1476 1 4 . 1 1 68 68 CYS H H 68 8.424 8.424 8.282 0.142 19646 1477 1 4 . 1 1 69 69 PHE N N 69 118.787 118.787 118.354 0.433 19646 1478 1 4 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.057 -0.226 19646 1479 1 4 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.209 -0.085 19646 1480 1 4 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.372 0.179 19646 1481 1 4 . 1 1 69 69 PHE H H 69 8.799 8.799 8.876 -0.077 19646 1482 1 4 . 1 1 70 70 HIS N N 70 123.887 123.887 123.515 0.372 19646 1483 1 4 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.891 0.077 19646 1484 1 4 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.617 2.139 19646 1485 1 4 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.281 1.548 19646 1486 1 4 . 1 1 70 70 HIS H H 70 9.441 9.441 9.797 -0.356 19646 1487 1 4 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.715 0.018 19646 1488 1 4 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.099 0.413 19646 1489 1 4 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.229 -0.497 19646 1490 1 4 . 1 1 72 72 GLY N N 72 104.219 104.219 102.281 1.938 19646 1491 1 4 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.398 0.088 19646 1492 1 4 . 1 1 72 72 GLY H H 72 8.665 8.665 8.635 0.030 19646 1493 1 4 . 1 1 73 73 LYS N N 73 122.208 122.208 121.992 0.216 19646 1494 1 4 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.590 0.080 19646 1495 1 4 . 1 1 73 73 LYS CA C 73 54.931 54.931 54.731 0.200 19646 1496 1 4 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.382 0.742 19646 1497 1 4 . 1 1 73 73 LYS H H 73 7.951 7.951 7.762 0.189 19646 1498 1 4 . 1 1 74 74 GLU N N 74 122.599 122.599 122.893 -0.294 19646 1499 1 4 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.138 -0.816 19646 1500 1 4 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.472 0.142 19646 1501 1 4 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.288 0.509 19646 1502 1 4 . 1 1 74 74 GLU H H 74 8.216 8.216 8.576 -0.360 19646 1503 1 4 . 1 1 75 75 TYR N N 75 124.173 124.173 125.256 -1.083 19646 1504 1 4 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.796 -0.365 19646 1505 1 4 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.799 0.432 19646 1506 1 4 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.968 -0.094 19646 1507 1 4 . 1 1 75 75 TYR H H 75 8.937 8.937 9.359 -0.422 19646 1508 1 4 . 1 1 76 76 ALA N N 76 124.606 124.606 121.123 3.483 19646 1509 1 4 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.649 -0.292 19646 1510 1 4 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.151 0.782 19646 1511 1 4 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.508 -1.701 19646 1512 1 4 . 1 1 76 76 ALA H H 76 8.676 8.676 8.576 0.100 19646 1513 1 4 . 1 1 77 77 PRO HA H 77 3.854 3.854 3.879 -0.025 19646 1514 1 4 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.694 0.190 19646 1515 1 4 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.288 -0.121 19646 1516 1 4 . 1 1 78 78 GLY N N 78 113.317 113.317 112.662 0.655 19646 1517 1 4 . 1 1 78 78 GLY CA C 78 44.966 44.966 45.128 -0.162 19646 1518 1 4 . 1 1 78 78 GLY H H 78 9.487 9.487 8.493 0.994 19646 1519 1 4 . 1 1 79 79 GLU N N 79 120.804 120.804 121.312 -0.508 19646 1520 1 4 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.499 -0.013 19646 1521 1 4 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.664 1.946 19646 1522 1 4 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.014 0.247 19646 1523 1 4 . 1 1 79 79 GLU H H 79 8.254 8.254 7.590 0.664 19646 1524 1 4 . 1 1 80 80 THR N N 80 110.916 110.916 115.838 -4.922 19646 1525 1 4 . 1 1 80 80 THR HA H 80 5.752 5.752 5.554 0.198 19646 1526 1 4 . 1 1 80 80 THR CA C 80 59.984 59.984 59.304 0.680 19646 1527 1 4 . 1 1 80 80 THR CB C 80 72.217 72.217 70.802 1.415 19646 1528 1 4 . 1 1 80 80 THR H H 80 8.132 8.132 8.318 -0.186 19646 1529 1 4 . 1 1 81 81 VAL N N 81 117.320 117.320 118.116 -0.796 19646 1530 1 4 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.417 -0.213 19646 1531 1 4 . 1 1 81 81 VAL CA C 81 59.688 59.688 60.068 -0.380 19646 1532 1 4 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.665 -0.183 19646 1533 1 4 . 1 1 81 81 VAL H H 81 8.459 8.459 8.985 -0.526 19646 1534 1 4 . 1 1 82 82 LYS N N 82 123.511 123.511 124.892 -1.381 19646 1535 1 4 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.799 0.012 19646 1536 1 4 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.903 -1.048 19646 1537 1 4 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.151 0.146 19646 1538 1 4 . 1 1 82 82 LYS H H 82 8.017 8.017 8.353 -0.336 19646 1539 1 4 . 1 1 83 83 ILE N N 83 125.653 125.653 125.904 -0.251 19646 1540 1 4 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.291 -0.296 19646 1541 1 4 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.290 0.568 19646 1542 1 4 . 1 1 83 83 ILE CB C 83 38.347 38.347 41.535 -3.188 19646 1543 1 4 . 1 1 83 83 ILE H H 83 8.039 8.039 9.219 -1.180 19646 1544 1 4 . 1 1 84 84 GLY CA C 84 47.357 47.357 45.705 1.652 19646 1545 1 4 . 1 1 85 85 CYS N N 85 122.743 122.743 114.172 8.571 19646 1546 1 4 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.041 0.888 19646 1547 1 4 . 1 1 85 85 CYS CA C 85 58.558 58.558 58.812 -0.255 19646 1548 1 4 . 1 1 85 85 CYS CB C 85 37.971 37.971 24.959 13.012 19646 1549 1 4 . 1 1 85 85 CYS H H 85 8.522 8.522 8.449 0.073 19646 1550 1 4 . 1 1 86 86 ASN N N 86 121.768 121.768 117.675 4.093 19646 1551 1 4 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.650 -0.727 19646 1552 1 4 . 1 1 86 86 ASN CA C 86 53.858 53.858 52.306 1.552 19646 1553 1 4 . 1 1 86 86 ASN CB C 86 41.629 41.629 42.746 -1.117 19646 1554 1 4 . 1 1 86 86 ASN H H 86 8.165 8.165 8.176 -0.011 19646 1555 1 4 . 1 1 87 87 THR N N 87 115.576 115.576 115.600 -0.024 19646 1556 1 4 . 1 1 87 87 THR HA H 87 4.613 4.613 5.373 -0.760 19646 1557 1 4 . 1 1 87 87 THR CA C 87 62.341 62.341 60.497 1.844 19646 1558 1 4 . 1 1 87 87 THR CB C 87 70.460 70.460 70.542 -0.082 19646 1559 1 4 . 1 1 87 87 THR H H 87 8.250 8.250 8.441 -0.191 19646 1560 1 4 . 1 1 88 88 CYS N N 88 124.212 124.212 123.660 0.552 19646 1561 1 4 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.462 0.082 19646 1562 1 4 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.212 -2.345 19646 1563 1 4 . 1 1 88 88 CYS CB C 88 50.459 50.459 32.104 18.355 19646 1564 1 4 . 1 1 88 88 CYS H H 88 9.054 9.054 9.101 -0.047 19646 1565 1 4 . 1 1 89 89 VAL N N 89 122.162 122.162 119.287 2.875 19646 1566 1 4 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.279 -0.233 19646 1567 1 4 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.991 -0.401 19646 1568 1 4 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.352 -1.157 19646 1569 1 4 . 1 1 89 89 VAL H H 89 8.888 8.888 8.155 0.733 19646 1570 1 4 . 1 1 90 90 CYS N N 90 128.312 128.312 128.058 0.254 19646 1571 1 4 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.867 0.303 19646 1572 1 4 . 1 1 90 90 CYS CA C 90 54.727 54.727 58.904 -4.177 19646 1573 1 4 . 1 1 90 90 CYS CB C 90 36.915 36.915 23.870 13.045 19646 1574 1 4 . 1 1 90 90 CYS H H 90 8.382 8.382 8.382 -0.000 19646 1575 1 4 . 1 1 91 91 ARG N N 91 132.067 132.067 125.634 6.433 19646 1576 1 4 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.511 -0.202 19646 1577 1 4 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.519 0.785 19646 1578 1 4 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.572 -0.689 19646 1579 1 4 . 1 1 91 91 ARG H H 91 9.051 9.051 9.052 -0.001 19646 1580 1 4 . 1 1 92 92 ASP N N 92 128.437 128.437 127.453 0.984 19646 1581 1 4 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.337 -0.133 19646 1582 1 4 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.299 0.446 19646 1583 1 4 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.227 -0.085 19646 1584 1 4 . 1 1 92 92 ASP H H 92 9.328 9.328 9.046 0.282 19646 1585 1 4 . 1 1 93 93 ARG N N 93 108.225 108.225 110.334 -2.109 19646 1586 1 4 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.661 -0.387 19646 1587 1 4 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.977 0.424 19646 1588 1 4 . 1 1 93 93 ARG CB C 93 28.561 28.561 29.237 -0.676 19646 1589 1 4 . 1 1 93 93 ARG H H 93 8.607 8.607 8.539 0.068 19646 1590 1 4 . 1 1 94 94 LYS N N 94 121.587 121.587 117.276 4.311 19646 1591 1 4 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.527 -0.003 19646 1592 1 4 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.502 -0.627 19646 1593 1 4 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.192 -0.086 19646 1594 1 4 . 1 1 94 94 LYS H H 94 7.712 7.712 7.338 0.374 19646 1595 1 4 . 1 1 95 95 TRP N N 95 120.035 120.035 121.223 -1.188 19646 1596 1 4 . 1 1 95 95 TRP HA H 95 4.812 4.812 4.920 -0.108 19646 1597 1 4 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.106 -1.220 19646 1598 1 4 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.448 -0.192 19646 1599 1 4 . 1 1 95 95 TRP H H 95 8.366 8.366 8.576 -0.210 19646 1600 1 4 . 1 1 96 96 ASN N N 96 125.356 125.356 123.559 1.797 19646 1601 1 4 . 1 1 96 96 ASN HA H 96 5.068 5.068 4.990 0.078 19646 1602 1 4 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.161 0.671 19646 1603 1 4 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.601 -0.069 19646 1604 1 4 . 1 1 96 96 ASN H H 96 9.268 9.268 8.840 0.428 19646 1605 1 4 . 1 1 97 97 CYS HA H 97 5.712 5.712 4.909 0.803 19646 1606 1 4 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.995 -3.187 19646 1607 1 4 . 1 1 97 97 CYS CB C 97 47.903 47.903 27.343 20.561 19646 1608 1 4 . 1 1 98 98 THR N N 98 112.700 112.700 118.854 -6.154 19646 1609 1 4 . 1 1 98 98 THR HA H 98 4.183 4.183 3.994 0.190 19646 1610 1 4 . 1 1 98 98 THR CA C 98 62.852 62.852 65.665 -2.813 19646 1611 1 4 . 1 1 98 98 THR CB C 98 70.176 70.176 68.721 1.456 19646 1612 1 4 . 1 1 98 98 THR H H 98 8.221 8.221 8.895 -0.674 19646 1613 1 4 . 1 1 99 99 ASP N N 99 120.286 120.286 115.855 4.431 19646 1614 1 4 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.360 0.289 19646 1615 1 4 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.520 -2.813 19646 1616 1 4 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.498 1.311 19646 1617 1 4 . 1 1 99 99 ASP H H 99 8.038 8.038 8.724 -0.686 19646 1618 1 4 . 1 1 100 100 HIS N N 100 120.257 120.257 112.659 7.598 19646 1619 1 4 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.578 0.077 19646 1620 1 4 . 1 1 100 100 HIS CA C 100 55.554 55.554 55.061 0.493 19646 1621 1 4 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.363 0.512 19646 1622 1 4 . 1 1 100 100 HIS H H 100 8.654 8.654 7.891 0.763 19646 1623 1 4 . 1 1 101 101 VAL N N 101 123.478 123.478 119.137 4.341 19646 1624 1 4 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.847 0.135 19646 1625 1 4 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.977 -0.049 19646 1626 1 4 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.038 -0.195 19646 1627 1 4 . 1 1 101 101 VAL H H 101 8.687 8.687 8.276 0.411 19646 1628 1 4 . 1 1 102 102 CYS N N 102 125.981 125.981 128.112 -2.131 19646 1629 1 4 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.372 0.472 19646 1630 1 4 . 1 1 102 102 CYS CA C 102 52.964 52.964 57.417 -4.454 19646 1631 1 4 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.159 12.432 19646 1632 1 4 . 1 1 102 102 CYS H H 102 8.700 8.700 8.599 0.101 19646 1633 1 5 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.274 0.040 19646 1634 1 5 . 1 1 2 2 ALA CA C 2 52.571 52.571 53.549 -0.978 19646 1635 1 5 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.312 0.003 19646 1636 1 5 . 1 1 3 3 MET HA H 3 4.438 4.438 4.502 -0.064 19646 1637 1 5 . 1 1 3 3 MET CA C 3 55.752 55.752 54.998 0.754 19646 1638 1 5 . 1 1 3 3 MET CB C 3 32.785 32.785 33.262 -0.477 19646 1639 1 5 . 1 1 6 6 CYS N N 6 123.547 123.547 120.201 3.346 19646 1640 1 5 . 1 1 6 6 CYS H H 6 8.184 8.184 7.899 0.285 19646 1641 1 5 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.349 0.216 19646 1642 1 5 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.809 -0.731 19646 1643 1 5 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.258 -0.622 19646 1644 1 5 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.501 0.063 19646 1645 1 5 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.891 1.116 19646 1646 1 5 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.686 0.946 19646 1647 1 5 . 1 1 10 10 MET N N 10 123.176 123.176 120.783 2.393 19646 1648 1 5 . 1 1 10 10 MET HA H 10 4.346 4.346 4.653 -0.307 19646 1649 1 5 . 1 1 10 10 MET CA C 10 57.932 57.932 56.163 1.769 19646 1650 1 5 . 1 1 10 10 MET CB C 10 33.859 33.859 34.726 -0.867 19646 1651 1 5 . 1 1 10 10 MET H H 10 8.759 8.759 8.606 0.153 19646 1652 1 5 . 1 1 11 11 VAL N N 11 116.266 116.266 120.787 -4.521 19646 1653 1 5 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.368 -0.067 19646 1654 1 5 . 1 1 11 11 VAL CA C 11 59.732 59.732 60.467 -0.735 19646 1655 1 5 . 1 1 11 11 VAL CB C 11 35.145 35.145 32.822 2.323 19646 1656 1 5 . 1 1 11 11 VAL H H 11 8.855 8.855 7.864 0.991 19646 1657 1 5 . 1 1 12 12 LYS N N 12 125.383 125.383 127.114 -1.731 19646 1658 1 5 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.992 -0.621 19646 1659 1 5 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.558 1.157 19646 1660 1 5 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.198 -0.028 19646 1661 1 5 . 1 1 12 12 LYS H H 12 8.448 8.448 8.410 0.038 19646 1662 1 5 . 1 1 13 13 LEU N N 13 132.136 132.136 121.423 10.713 19646 1663 1 5 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.846 -0.297 19646 1664 1 5 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.545 -0.433 19646 1665 1 5 . 1 1 13 13 LEU CB C 13 43.288 43.288 44.100 -0.812 19646 1666 1 5 . 1 1 13 13 LEU H H 13 9.145 9.145 8.680 0.465 19646 1667 1 5 . 1 1 14 14 VAL N N 14 127.590 127.590 119.539 8.051 19646 1668 1 5 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.473 -0.324 19646 1669 1 5 . 1 1 14 14 VAL CA C 14 61.132 61.132 60.392 0.740 19646 1670 1 5 . 1 1 14 14 VAL CB C 14 32.365 32.365 32.623 -0.258 19646 1671 1 5 . 1 1 14 14 VAL H H 14 8.578 8.578 7.954 0.624 19646 1672 1 5 . 1 1 15 15 CYS N N 15 129.201 129.201 127.330 1.871 19646 1673 1 5 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.342 -0.051 19646 1674 1 5 . 1 1 15 15 CYS CA C 15 56.014 56.014 58.723 -2.709 19646 1675 1 5 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.400 13.682 19646 1676 1 5 . 1 1 15 15 CYS H H 15 8.643 8.643 8.796 -0.153 19646 1677 1 5 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.290 0.207 19646 1678 1 5 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.304 -0.955 19646 1679 1 5 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.229 -0.078 19646 1680 1 5 . 1 1 17 17 ALA N N 17 124.507 124.507 121.743 2.764 19646 1681 1 5 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.073 0.047 19646 1682 1 5 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.261 -0.844 19646 1683 1 5 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.690 0.192 19646 1684 1 5 . 1 1 17 17 ALA H H 17 8.553 8.553 8.331 0.222 19646 1685 1 5 . 1 1 18 18 ASP N N 18 114.322 114.322 116.067 -1.745 19646 1686 1 5 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.782 -0.277 19646 1687 1 5 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.523 0.131 19646 1688 1 5 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.421 -0.034 19646 1689 1 5 . 1 1 18 18 ASP H H 18 8.116 8.116 8.140 -0.024 19646 1690 1 5 . 1 1 19 19 ASN N N 19 115.834 115.834 116.206 -0.372 19646 1691 1 5 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.361 0.295 19646 1692 1 5 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.294 -0.064 19646 1693 1 5 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.908 0.168 19646 1694 1 5 . 1 1 19 19 ASN H H 19 7.669 7.669 7.233 0.436 19646 1695 1 5 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.067 0.220 19646 1696 1 5 . 1 1 20 20 LEU CA C 20 55.807 55.807 57.322 -1.515 19646 1697 1 5 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.708 0.050 19646 1698 1 5 . 1 1 21 21 ARG N N 21 117.867 117.867 118.926 -1.059 19646 1699 1 5 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.041 0.262 19646 1700 1 5 . 1 1 21 21 ARG CA C 21 55.632 55.632 58.423 -2.791 19646 1701 1 5 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.230 -0.498 19646 1702 1 5 . 1 1 21 21 ARG H H 21 7.897 7.897 8.373 -0.476 19646 1703 1 5 . 1 1 22 22 ALA N N 22 123.746 123.746 117.452 6.294 19646 1704 1 5 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.462 -0.247 19646 1705 1 5 . 1 1 22 22 ALA CA C 22 52.261 52.261 50.678 1.583 19646 1706 1 5 . 1 1 22 22 ALA CB C 22 20.466 20.466 20.269 0.197 19646 1707 1 5 . 1 1 22 22 ALA H H 22 7.345 7.345 7.786 -0.441 19646 1708 1 5 . 1 1 23 23 GLU N N 23 119.157 119.157 116.447 2.710 19646 1709 1 5 . 1 1 23 23 GLU HA H 23 4.542 4.542 3.910 0.632 19646 1710 1 5 . 1 1 23 23 GLU CA C 23 56.544 56.544 57.588 -1.044 19646 1711 1 5 . 1 1 23 23 GLU H H 23 8.061 8.061 9.023 -0.962 19646 1712 1 5 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.328 -0.013 19646 1713 1 5 . 1 1 25 25 LEU CA C 25 55.313 55.313 56.038 -0.725 19646 1714 1 5 . 1 1 25 25 LEU CB C 25 42.152 42.152 43.069 -0.917 19646 1715 1 5 . 1 1 26 26 GLU N N 26 121.770 121.770 116.927 4.843 19646 1716 1 5 . 1 1 26 26 GLU H H 26 8.165 8.165 7.813 0.352 19646 1717 1 5 . 1 1 28 28 THR CB C 28 70.366 70.366 71.098 -0.732 19646 1718 1 5 . 1 1 29 29 LYS N N 29 128.269 128.269 122.348 5.921 19646 1719 1 5 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.442 0.617 19646 1720 1 5 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.914 -1.040 19646 1721 1 5 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.392 1.206 19646 1722 1 5 . 1 1 29 29 LYS H H 29 8.762 8.762 8.495 0.267 19646 1723 1 5 . 1 1 30 30 THR N N 30 116.019 116.019 116.135 -0.116 19646 1724 1 5 . 1 1 30 30 THR HA H 30 5.450 5.450 4.729 0.721 19646 1725 1 5 . 1 1 30 30 THR CA C 30 58.958 58.958 61.546 -2.588 19646 1726 1 5 . 1 1 30 30 THR CB C 30 72.724 72.724 72.375 0.349 19646 1727 1 5 . 1 1 30 30 THR H H 30 9.410 9.410 7.832 1.578 19646 1728 1 5 . 1 1 31 31 CYS N N 31 115.821 115.821 120.434 -4.613 19646 1729 1 5 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.391 -0.015 19646 1730 1 5 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.028 -3.548 19646 1731 1 5 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.165 10.152 19646 1732 1 5 . 1 1 31 31 CYS H H 31 8.587 8.587 9.398 -0.811 19646 1733 1 5 . 1 1 32 32 GLN N N 32 115.926 115.926 116.217 -0.291 19646 1734 1 5 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.301 -0.174 19646 1735 1 5 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.715 0.387 19646 1736 1 5 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.861 0.480 19646 1737 1 5 . 1 1 32 32 GLN H H 32 8.303 8.303 8.497 -0.194 19646 1738 1 5 . 1 1 33 33 ASN N N 33 117.107 117.107 116.002 1.105 19646 1739 1 5 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.790 -0.030 19646 1740 1 5 . 1 1 33 33 ASN CA C 33 51.927 51.927 53.125 -1.198 19646 1741 1 5 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.384 -0.059 19646 1742 1 5 . 1 1 33 33 ASN H H 33 7.925 7.925 7.595 0.330 19646 1743 1 5 . 1 1 34 34 TYR N N 34 120.190 120.190 121.026 -0.836 19646 1744 1 5 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.146 -0.261 19646 1745 1 5 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.315 2.464 19646 1746 1 5 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.902 0.176 19646 1747 1 5 . 1 1 34 34 TYR H H 34 7.310 7.310 8.417 -1.107 19646 1748 1 5 . 1 1 35 35 ASP N N 35 113.579 113.579 115.846 -2.267 19646 1749 1 5 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.718 -0.211 19646 1750 1 5 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.380 0.102 19646 1751 1 5 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.054 0.024 19646 1752 1 5 . 1 1 35 35 ASP H H 35 8.291 8.291 8.687 -0.396 19646 1753 1 5 . 1 1 36 36 LEU N N 36 120.878 120.878 120.646 0.232 19646 1754 1 5 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.607 -0.201 19646 1755 1 5 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.855 1.104 19646 1756 1 5 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.059 -1.490 19646 1757 1 5 . 1 1 36 36 LEU H H 36 7.787 7.787 7.186 0.601 19646 1758 1 5 . 1 1 37 37 GLU N N 37 122.509 122.509 120.597 1.912 19646 1759 1 5 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.172 -0.052 19646 1760 1 5 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.925 -0.631 19646 1761 1 5 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.495 -0.243 19646 1762 1 5 . 1 1 37 37 GLU H H 37 8.490 8.490 8.414 0.076 19646 1763 1 5 . 1 1 39 39 MET HA H 39 4.588 4.588 4.581 0.007 19646 1764 1 5 . 1 1 39 39 MET CA C 39 54.180 54.180 55.003 -0.823 19646 1765 1 5 . 1 1 39 39 MET CB C 39 31.754 31.754 34.251 -2.497 19646 1766 1 5 . 1 1 40 40 SER N N 40 118.194 118.194 119.093 -0.899 19646 1767 1 5 . 1 1 40 40 SER HA H 40 4.288 4.288 4.292 -0.004 19646 1768 1 5 . 1 1 40 40 SER CA C 40 58.207 58.207 59.307 -1.100 19646 1769 1 5 . 1 1 40 40 SER CB C 40 63.324 63.324 61.858 1.466 19646 1770 1 5 . 1 1 40 40 SER H H 40 8.374 8.374 8.773 -0.399 19646 1771 1 5 . 1 1 41 41 MET HA H 41 4.677 4.677 4.331 0.346 19646 1772 1 5 . 1 1 41 41 MET CA C 41 54.482 54.482 55.737 -1.255 19646 1773 1 5 . 1 1 42 42 GLY N N 42 111.120 111.120 105.058 6.062 19646 1774 1 5 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.999 0.423 19646 1775 1 5 . 1 1 42 42 GLY H H 42 8.035 8.035 7.696 0.339 19646 1776 1 5 . 1 1 43 43 CYS N N 43 126.270 126.270 126.773 -0.503 19646 1777 1 5 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.545 0.011 19646 1778 1 5 . 1 1 43 43 CYS CB C 43 38.600 38.600 24.623 13.977 19646 1779 1 5 . 1 1 43 43 CYS H H 43 8.463 8.463 8.951 -0.488 19646 1780 1 5 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.365 -0.147 19646 1781 1 5 . 1 1 44 44 VAL CA C 44 62.334 62.334 61.430 0.904 19646 1782 1 5 . 1 1 44 44 VAL CB C 44 34.050 34.050 34.911 -0.861 19646 1783 1 5 . 1 1 45 45 SER N N 45 126.084 126.084 120.945 5.139 19646 1784 1 5 . 1 1 45 45 SER HA H 45 4.528 4.528 4.210 0.318 19646 1785 1 5 . 1 1 45 45 SER CA C 45 59.211 59.211 59.240 -0.029 19646 1786 1 5 . 1 1 45 45 SER CB C 45 64.191 64.191 62.376 1.815 19646 1787 1 5 . 1 1 45 45 SER H H 45 8.484 8.484 8.364 0.120 19646 1788 1 5 . 1 1 46 46 GLY N N 46 107.758 107.758 110.633 -2.875 19646 1789 1 5 . 1 1 46 46 GLY CA C 46 45.758 45.758 44.601 1.157 19646 1790 1 5 . 1 1 46 46 GLY H H 46 8.516 8.516 8.008 0.508 19646 1791 1 5 . 1 1 47 47 CYS N N 47 120.532 120.532 122.938 -2.406 19646 1792 1 5 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.458 -0.231 19646 1793 1 5 . 1 1 47 47 CYS CA C 47 54.413 54.413 57.034 -2.621 19646 1794 1 5 . 1 1 47 47 CYS CB C 47 41.276 41.276 26.186 15.090 19646 1795 1 5 . 1 1 47 47 CYS H H 47 8.554 8.554 8.743 -0.189 19646 1796 1 5 . 1 1 48 48 LEU N N 48 125.794 125.794 122.325 3.469 19646 1797 1 5 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.803 -0.117 19646 1798 1 5 . 1 1 48 48 LEU CA C 48 53.774 53.774 53.061 0.713 19646 1799 1 5 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.170 0.402 19646 1800 1 5 . 1 1 48 48 LEU H H 48 9.410 9.410 8.000 1.410 19646 1801 1 5 . 1 1 49 49 CYS N N 49 119.162 119.162 118.139 1.023 19646 1802 1 5 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.765 -0.243 19646 1803 1 5 . 1 1 49 49 CYS CA C 49 54.090 54.090 58.404 -4.314 19646 1804 1 5 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.587 9.046 19646 1805 1 5 . 1 1 49 49 CYS H H 49 9.188 9.188 8.709 0.479 19646 1806 1 5 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.367 -0.431 19646 1807 1 5 . 1 1 53 53 MET N N 53 118.736 118.736 119.635 -0.899 19646 1808 1 5 . 1 1 53 53 MET HA H 53 5.043 5.043 5.290 -0.247 19646 1809 1 5 . 1 1 53 53 MET CA C 53 54.425 54.425 53.394 1.031 19646 1810 1 5 . 1 1 53 53 MET CB C 53 37.090 37.090 35.833 1.257 19646 1811 1 5 . 1 1 53 53 MET H H 53 8.297 8.297 7.587 0.710 19646 1812 1 5 . 1 1 54 54 VAL N N 54 113.319 113.319 111.927 1.392 19646 1813 1 5 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.812 -0.236 19646 1814 1 5 . 1 1 54 54 VAL CA C 54 58.879 58.879 58.286 0.593 19646 1815 1 5 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.803 0.558 19646 1816 1 5 . 1 1 54 54 VAL H H 54 9.126 9.126 8.217 0.909 19646 1817 1 5 . 1 1 55 55 ARG N N 55 122.532 122.532 118.019 4.513 19646 1818 1 5 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.937 0.043 19646 1819 1 5 . 1 1 55 55 ARG CA C 55 55.602 55.602 55.207 0.395 19646 1820 1 5 . 1 1 55 55 ARG CB C 55 31.287 31.287 31.859 -0.572 19646 1821 1 5 . 1 1 55 55 ARG H H 55 8.490 8.490 8.742 -0.252 19646 1822 1 5 . 1 1 56 56 HIS N N 56 126.203 126.203 123.184 3.019 19646 1823 1 5 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.831 0.027 19646 1824 1 5 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.417 2.554 19646 1825 1 5 . 1 1 56 56 HIS CB C 56 34.758 34.758 33.358 1.399 19646 1826 1 5 . 1 1 56 56 HIS H H 56 9.100 9.100 9.436 -0.336 19646 1827 1 5 . 1 1 57 57 GLU N N 57 125.530 125.530 128.720 -3.190 19646 1828 1 5 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.843 -0.280 19646 1829 1 5 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.330 0.346 19646 1830 1 5 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.927 -1.006 19646 1831 1 5 . 1 1 57 57 GLU H H 57 8.953 8.953 9.327 -0.374 19646 1832 1 5 . 1 1 58 58 ASN N N 58 114.182 114.182 110.460 3.722 19646 1833 1 5 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.272 0.135 19646 1834 1 5 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.200 -0.227 19646 1835 1 5 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.780 0.294 19646 1836 1 5 . 1 1 58 58 ASN H H 58 8.687 8.687 8.569 0.118 19646 1837 1 5 . 1 1 59 59 ARG N N 59 118.232 118.232 118.125 0.107 19646 1838 1 5 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.717 0.033 19646 1839 1 5 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.710 -0.156 19646 1840 1 5 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.732 -0.408 19646 1841 1 5 . 1 1 59 59 ARG H H 59 8.027 8.027 8.169 -0.142 19646 1842 1 5 . 1 1 60 60 CYS N N 60 117.965 117.965 121.674 -3.709 19646 1843 1 5 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.528 -0.051 19646 1844 1 5 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.187 -4.207 19646 1845 1 5 . 1 1 60 60 CYS CB C 60 40.976 40.976 27.386 13.590 19646 1846 1 5 . 1 1 60 60 CYS H H 60 8.703 8.703 8.625 0.078 19646 1847 1 5 . 1 1 61 61 VAL N N 61 119.418 119.418 120.641 -1.223 19646 1848 1 5 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.480 0.145 19646 1849 1 5 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.428 -0.432 19646 1850 1 5 . 1 1 61 61 VAL CB C 61 36.362 36.362 34.870 1.492 19646 1851 1 5 . 1 1 61 61 VAL H H 61 9.671 9.671 8.275 1.396 19646 1852 1 5 . 1 1 62 62 ALA N N 62 125.768 125.768 124.259 1.509 19646 1853 1 5 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.597 -0.241 19646 1854 1 5 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.693 0.725 19646 1855 1 5 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.957 -1.339 19646 1856 1 5 . 1 1 62 62 ALA H H 62 8.552 8.552 8.234 0.318 19646 1857 1 5 . 1 1 63 63 LEU N N 63 123.359 123.359 122.569 0.790 19646 1858 1 5 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.880 -0.098 19646 1859 1 5 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.188 -0.006 19646 1860 1 5 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.884 1.527 19646 1861 1 5 . 1 1 63 63 LEU H H 63 7.979 7.979 8.430 -0.451 19646 1862 1 5 . 1 1 64 64 GLU N N 64 113.695 113.695 113.725 -0.030 19646 1863 1 5 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.949 0.076 19646 1864 1 5 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.570 -0.068 19646 1865 1 5 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.329 -0.062 19646 1866 1 5 . 1 1 64 64 GLU H H 64 8.950 8.950 8.778 0.172 19646 1867 1 5 . 1 1 65 65 ARG N N 65 118.469 118.469 117.001 1.468 19646 1868 1 5 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.487 -0.242 19646 1869 1 5 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.573 -1.019 19646 1870 1 5 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.970 -1.812 19646 1871 1 5 . 1 1 65 65 ARG H H 65 8.153 8.153 7.555 0.598 19646 1872 1 5 . 1 1 66 66 CYS N N 66 119.490 119.490 122.295 -2.805 19646 1873 1 5 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.339 -0.115 19646 1874 1 5 . 1 1 66 66 CYS CA C 66 55.125 55.125 58.812 -3.687 19646 1875 1 5 . 1 1 66 66 CYS CB C 66 37.198 37.198 25.609 11.589 19646 1876 1 5 . 1 1 66 66 CYS H H 66 7.601 7.601 7.896 -0.295 19646 1877 1 5 . 1 1 67 67 PRO HA H 67 4.437 4.437 3.994 0.443 19646 1878 1 5 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.865 -0.407 19646 1879 1 5 . 1 1 67 67 PRO CB C 67 33.668 33.668 31.805 1.863 19646 1880 1 5 . 1 1 68 68 CYS N N 68 112.961 112.961 117.724 -4.763 19646 1881 1 5 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.591 -0.263 19646 1882 1 5 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.770 -1.384 19646 1883 1 5 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.383 12.052 19646 1884 1 5 . 1 1 68 68 CYS H H 68 8.424 8.424 8.311 0.113 19646 1885 1 5 . 1 1 69 69 PHE N N 69 118.787 118.787 118.454 0.333 19646 1886 1 5 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.035 -0.204 19646 1887 1 5 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.358 -0.235 19646 1888 1 5 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.908 -0.357 19646 1889 1 5 . 1 1 69 69 PHE H H 69 8.799 8.799 9.039 -0.240 19646 1890 1 5 . 1 1 70 70 HIS N N 70 123.887 123.887 124.117 -0.230 19646 1891 1 5 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.679 0.289 19646 1892 1 5 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.792 1.963 19646 1893 1 5 . 1 1 70 70 HIS CB C 70 33.828 33.828 30.526 3.303 19646 1894 1 5 . 1 1 70 70 HIS H H 70 9.441 9.441 9.507 -0.066 19646 1895 1 5 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.978 -0.245 19646 1896 1 5 . 1 1 71 71 GLN CA C 71 56.512 56.512 55.665 0.847 19646 1897 1 5 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.765 -1.033 19646 1898 1 5 . 1 1 72 72 GLY N N 72 104.219 104.219 103.520 0.699 19646 1899 1 5 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.376 0.110 19646 1900 1 5 . 1 1 72 72 GLY H H 72 8.665 8.665 8.563 0.102 19646 1901 1 5 . 1 1 73 73 LYS N N 73 122.208 122.208 121.074 1.134 19646 1902 1 5 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.519 0.151 19646 1903 1 5 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.302 -0.371 19646 1904 1 5 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.267 0.857 19646 1905 1 5 . 1 1 73 73 LYS H H 73 7.951 7.951 7.978 -0.027 19646 1906 1 5 . 1 1 74 74 GLU N N 74 122.599 122.599 123.294 -0.695 19646 1907 1 5 . 1 1 74 74 GLU HA H 74 4.322 4.322 4.932 -0.610 19646 1908 1 5 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.260 0.354 19646 1909 1 5 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.052 0.745 19646 1910 1 5 . 1 1 74 74 GLU H H 74 8.216 8.216 8.587 -0.371 19646 1911 1 5 . 1 1 75 75 TYR N N 75 124.173 124.173 124.400 -0.227 19646 1912 1 5 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.926 -0.495 19646 1913 1 5 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.817 0.414 19646 1914 1 5 . 1 1 75 75 TYR CB C 75 41.874 41.874 42.627 -0.753 19646 1915 1 5 . 1 1 75 75 TYR H H 75 8.937 8.937 9.192 -0.255 19646 1916 1 5 . 1 1 76 76 ALA N N 76 124.606 124.606 120.960 3.646 19646 1917 1 5 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.762 -0.405 19646 1918 1 5 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.294 0.639 19646 1919 1 5 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.257 -1.450 19646 1920 1 5 . 1 1 76 76 ALA H H 76 8.676 8.676 10.021 -1.345 19646 1921 1 5 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.088 -0.234 19646 1922 1 5 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.511 0.373 19646 1923 1 5 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.317 -0.150 19646 1924 1 5 . 1 1 78 78 GLY N N 78 113.317 113.317 112.851 0.466 19646 1925 1 5 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.924 0.042 19646 1926 1 5 . 1 1 78 78 GLY H H 78 9.487 9.487 8.668 0.819 19646 1927 1 5 . 1 1 79 79 GLU N N 79 120.804 120.804 121.992 -1.188 19646 1928 1 5 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.466 0.020 19646 1929 1 5 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.876 1.734 19646 1930 1 5 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.134 0.127 19646 1931 1 5 . 1 1 79 79 GLU H H 79 8.254 8.254 7.655 0.599 19646 1932 1 5 . 1 1 80 80 THR N N 80 110.916 110.916 117.149 -6.233 19646 1933 1 5 . 1 1 80 80 THR HA H 80 5.752 5.752 5.506 0.246 19646 1934 1 5 . 1 1 80 80 THR CA C 80 59.984 59.984 60.035 -0.051 19646 1935 1 5 . 1 1 80 80 THR CB C 80 72.217 72.217 70.409 1.808 19646 1936 1 5 . 1 1 80 80 THR H H 80 8.132 8.132 8.362 -0.230 19646 1937 1 5 . 1 1 81 81 VAL N N 81 117.320 117.320 119.028 -1.708 19646 1938 1 5 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.643 -0.439 19646 1939 1 5 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.495 0.193 19646 1940 1 5 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.607 -0.125 19646 1941 1 5 . 1 1 81 81 VAL H H 81 8.459 8.459 8.914 -0.455 19646 1942 1 5 . 1 1 82 82 LYS N N 82 123.511 123.511 123.972 -0.461 19646 1943 1 5 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.517 0.294 19646 1944 1 5 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.643 -0.788 19646 1945 1 5 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.398 -0.101 19646 1946 1 5 . 1 1 82 82 LYS H H 82 8.017 8.017 8.345 -0.328 19646 1947 1 5 . 1 1 83 83 ILE N N 83 125.653 125.653 128.001 -2.348 19646 1948 1 5 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.327 -0.332 19646 1949 1 5 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.152 0.706 19646 1950 1 5 . 1 1 83 83 ILE CB C 83 38.347 38.347 39.280 -0.933 19646 1951 1 5 . 1 1 83 83 ILE H H 83 8.039 8.039 9.074 -1.035 19646 1952 1 5 . 1 1 84 84 GLY CA C 84 47.357 47.357 46.993 0.364 19646 1953 1 5 . 1 1 85 85 CYS N N 85 122.743 122.743 122.229 0.514 19646 1954 1 5 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.934 -0.005 19646 1955 1 5 . 1 1 85 85 CYS CA C 85 58.558 58.558 55.687 2.871 19646 1956 1 5 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.288 11.684 19646 1957 1 5 . 1 1 85 85 CYS H H 85 8.522 8.522 8.478 0.044 19646 1958 1 5 . 1 1 86 86 ASN N N 86 121.768 121.768 118.930 2.838 19646 1959 1 5 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.378 -0.455 19646 1960 1 5 . 1 1 86 86 ASN CA C 86 53.858 53.858 51.721 2.137 19646 1961 1 5 . 1 1 86 86 ASN CB C 86 41.629 41.629 41.261 0.368 19646 1962 1 5 . 1 1 86 86 ASN H H 86 8.165 8.165 7.979 0.186 19646 1963 1 5 . 1 1 87 87 THR N N 87 115.576 115.576 114.200 1.376 19646 1964 1 5 . 1 1 87 87 THR HA H 87 4.613 4.613 5.046 -0.433 19646 1965 1 5 . 1 1 87 87 THR CA C 87 62.341 62.341 61.554 0.787 19646 1966 1 5 . 1 1 87 87 THR CB C 87 70.460 70.460 70.958 -0.498 19646 1967 1 5 . 1 1 87 87 THR H H 87 8.250 8.250 8.226 0.024 19646 1968 1 5 . 1 1 88 88 CYS N N 88 124.212 124.212 124.264 -0.052 19646 1969 1 5 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.512 0.032 19646 1970 1 5 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.524 -2.657 19646 1971 1 5 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.820 18.639 19646 1972 1 5 . 1 1 88 88 CYS H H 88 9.054 9.054 8.924 0.130 19646 1973 1 5 . 1 1 89 89 VAL N N 89 122.162 122.162 122.860 -0.698 19646 1974 1 5 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.334 -0.288 19646 1975 1 5 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.568 0.022 19646 1976 1 5 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.116 -0.921 19646 1977 1 5 . 1 1 89 89 VAL H H 89 8.888 8.888 8.313 0.575 19646 1978 1 5 . 1 1 90 90 CYS N N 90 128.312 128.312 128.485 -0.173 19646 1979 1 5 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.739 0.431 19646 1980 1 5 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.544 -2.817 19646 1981 1 5 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.829 12.086 19646 1982 1 5 . 1 1 90 90 CYS H H 90 8.382 8.382 8.259 0.123 19646 1983 1 5 . 1 1 91 91 ARG N N 91 132.067 132.067 129.754 2.313 19646 1984 1 5 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.543 -0.234 19646 1985 1 5 . 1 1 91 91 ARG CA C 91 56.304 56.304 54.952 1.352 19646 1986 1 5 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.887 -1.004 19646 1987 1 5 . 1 1 91 91 ARG H H 91 9.051 9.051 9.006 0.045 19646 1988 1 5 . 1 1 92 92 ASP N N 92 128.437 128.437 125.607 2.830 19646 1989 1 5 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.238 -0.034 19646 1990 1 5 . 1 1 92 92 ASP CA C 92 55.745 55.745 54.880 0.865 19646 1991 1 5 . 1 1 92 92 ASP CB C 92 39.142 39.142 40.007 -0.865 19646 1992 1 5 . 1 1 92 92 ASP H H 92 9.328 9.328 8.958 0.370 19646 1993 1 5 . 1 1 93 93 ARG N N 93 108.225 108.225 111.711 -3.486 19646 1994 1 5 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.658 -0.384 19646 1995 1 5 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.877 0.524 19646 1996 1 5 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.617 -0.056 19646 1997 1 5 . 1 1 93 93 ARG H H 93 8.607 8.607 8.528 0.079 19646 1998 1 5 . 1 1 94 94 LYS N N 94 121.587 121.587 118.257 3.330 19646 1999 1 5 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.523 0.001 19646 2000 1 5 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.250 -0.375 19646 2001 1 5 . 1 1 94 94 LYS CB C 94 36.106 36.106 35.809 0.296 19646 2002 1 5 . 1 1 94 94 LYS H H 94 7.712 7.712 7.360 0.352 19646 2003 1 5 . 1 1 95 95 TRP N N 95 120.035 120.035 121.815 -1.780 19646 2004 1 5 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.079 -0.267 19646 2005 1 5 . 1 1 95 95 TRP CA C 95 55.886 55.886 56.808 -0.922 19646 2006 1 5 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.875 -0.618 19646 2007 1 5 . 1 1 95 95 TRP H H 95 8.366 8.366 8.579 -0.213 19646 2008 1 5 . 1 1 96 96 ASN N N 96 125.356 125.356 122.739 2.617 19646 2009 1 5 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.057 0.011 19646 2010 1 5 . 1 1 96 96 ASN CA C 96 52.832 52.832 51.975 0.857 19646 2011 1 5 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.418 0.114 19646 2012 1 5 . 1 1 96 96 ASN H H 96 9.268 9.268 8.733 0.535 19646 2013 1 5 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.147 0.565 19646 2014 1 5 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.846 -3.038 19646 2015 1 5 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.082 19.821 19646 2016 1 5 . 1 1 98 98 THR N N 98 112.700 112.700 119.534 -6.834 19646 2017 1 5 . 1 1 98 98 THR HA H 98 4.183 4.183 3.992 0.191 19646 2018 1 5 . 1 1 98 98 THR CA C 98 62.852 62.852 65.871 -3.019 19646 2019 1 5 . 1 1 98 98 THR CB C 98 70.176 70.176 69.165 1.011 19646 2020 1 5 . 1 1 98 98 THR H H 98 8.221 8.221 8.929 -0.708 19646 2021 1 5 . 1 1 99 99 ASP N N 99 120.286 120.286 117.376 2.910 19646 2022 1 5 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.353 0.296 19646 2023 1 5 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.177 -2.470 19646 2024 1 5 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.956 0.853 19646 2025 1 5 . 1 1 99 99 ASP H H 99 8.038 8.038 8.681 -0.643 19646 2026 1 5 . 1 1 100 100 HIS N N 100 120.257 120.257 112.697 7.560 19646 2027 1 5 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.468 0.187 19646 2028 1 5 . 1 1 100 100 HIS CA C 100 55.554 55.554 55.407 0.147 19646 2029 1 5 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.415 0.460 19646 2030 1 5 . 1 1 100 100 HIS H H 100 8.654 8.654 8.120 0.534 19646 2031 1 5 . 1 1 101 101 VAL N N 101 123.478 123.478 118.650 4.828 19646 2032 1 5 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.777 0.205 19646 2033 1 5 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.932 -0.003 19646 2034 1 5 . 1 1 101 101 VAL CB C 101 31.843 31.843 31.470 0.373 19646 2035 1 5 . 1 1 101 101 VAL H H 101 8.687 8.687 8.254 0.433 19646 2036 1 5 . 1 1 102 102 CYS N N 102 125.981 125.981 127.839 -1.858 19646 2037 1 5 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.276 0.568 19646 2038 1 5 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.180 -5.216 19646 2039 1 5 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.239 12.352 19646 2040 1 5 . 1 1 102 102 CYS H H 102 8.700 8.700 8.560 0.140 19646 2041 1 6 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.485 -0.171 19646 2042 1 6 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.330 0.241 19646 2043 1 6 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.687 -0.372 19646 2044 1 6 . 1 1 3 3 MET HA H 3 4.438 4.438 4.522 -0.084 19646 2045 1 6 . 1 1 3 3 MET CA C 3 55.752 55.752 55.604 0.148 19646 2046 1 6 . 1 1 3 3 MET CB C 3 32.785 32.785 35.302 -2.517 19646 2047 1 6 . 1 1 6 6 CYS N N 6 123.547 123.547 116.856 6.691 19646 2048 1 6 . 1 1 6 6 CYS H H 6 8.184 8.184 8.584 -0.400 19646 2049 1 6 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.292 0.273 19646 2050 1 6 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.796 -0.718 19646 2051 1 6 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.189 -0.553 19646 2052 1 6 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.435 0.129 19646 2053 1 6 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.747 1.260 19646 2054 1 6 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.554 1.078 19646 2055 1 6 . 1 1 10 10 MET N N 10 123.176 123.176 119.529 3.647 19646 2056 1 6 . 1 1 10 10 MET HA H 10 4.346 4.346 4.696 -0.350 19646 2057 1 6 . 1 1 10 10 MET CA C 10 57.932 57.932 55.895 2.037 19646 2058 1 6 . 1 1 10 10 MET CB C 10 33.859 33.859 34.021 -0.162 19646 2059 1 6 . 1 1 10 10 MET H H 10 8.759 8.759 8.395 0.364 19646 2060 1 6 . 1 1 11 11 VAL N N 11 116.266 116.266 120.353 -4.087 19646 2061 1 6 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.299 0.002 19646 2062 1 6 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.413 -1.681 19646 2063 1 6 . 1 1 11 11 VAL CB C 11 35.145 35.145 33.397 1.748 19646 2064 1 6 . 1 1 11 11 VAL H H 11 8.855 8.855 8.008 0.847 19646 2065 1 6 . 1 1 12 12 LYS N N 12 125.383 125.383 128.225 -2.842 19646 2066 1 6 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.689 -0.318 19646 2067 1 6 . 1 1 12 12 LYS CA C 12 56.715 56.715 56.080 0.635 19646 2068 1 6 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.409 -0.239 19646 2069 1 6 . 1 1 12 12 LYS H H 12 8.448 8.448 8.509 -0.061 19646 2070 1 6 . 1 1 13 13 LEU N N 13 132.136 132.136 126.132 6.004 19646 2071 1 6 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.887 -0.338 19646 2072 1 6 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.372 -0.260 19646 2073 1 6 . 1 1 13 13 LEU CB C 13 43.288 43.288 44.312 -1.024 19646 2074 1 6 . 1 1 13 13 LEU H H 13 9.145 9.145 8.811 0.334 19646 2075 1 6 . 1 1 14 14 VAL N N 14 127.590 127.590 118.571 9.019 19646 2076 1 6 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.429 -0.280 19646 2077 1 6 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.508 1.624 19646 2078 1 6 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.779 -2.414 19646 2079 1 6 . 1 1 14 14 VAL H H 14 8.578 8.578 8.090 0.488 19646 2080 1 6 . 1 1 15 15 CYS N N 15 129.201 129.201 121.537 7.664 19646 2081 1 6 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.932 -0.641 19646 2082 1 6 . 1 1 15 15 CYS CA C 15 56.014 56.014 56.944 -0.930 19646 2083 1 6 . 1 1 15 15 CYS CB C 15 40.082 40.082 25.601 14.481 19646 2084 1 6 . 1 1 15 15 CYS H H 15 8.643 8.643 8.429 0.214 19646 2085 1 6 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.290 0.207 19646 2086 1 6 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.181 -0.831 19646 2087 1 6 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.423 -0.272 19646 2088 1 6 . 1 1 17 17 ALA N N 17 124.507 124.507 121.208 3.299 19646 2089 1 6 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.065 0.055 19646 2090 1 6 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.109 -0.692 19646 2091 1 6 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.622 0.260 19646 2092 1 6 . 1 1 17 17 ALA H H 17 8.553 8.553 8.192 0.361 19646 2093 1 6 . 1 1 18 18 ASP N N 18 114.322 114.322 116.051 -1.729 19646 2094 1 6 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.665 -0.160 19646 2095 1 6 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.343 0.311 19646 2096 1 6 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.778 -0.391 19646 2097 1 6 . 1 1 18 18 ASP H H 18 8.116 8.116 8.123 -0.007 19646 2098 1 6 . 1 1 19 19 ASN N N 19 115.834 115.834 115.580 0.254 19646 2099 1 6 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.574 0.082 19646 2100 1 6 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.731 -0.501 19646 2101 1 6 . 1 1 19 19 ASN CB C 19 38.076 38.076 36.903 1.173 19646 2102 1 6 . 1 1 19 19 ASN H H 19 7.669 7.669 8.169 -0.500 19646 2103 1 6 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.636 -0.349 19646 2104 1 6 . 1 1 20 20 LEU CA C 20 55.807 55.807 55.045 0.762 19646 2105 1 6 . 1 1 20 20 LEU CB C 20 41.758 41.758 42.172 -0.414 19646 2106 1 6 . 1 1 21 21 ARG N N 21 117.867 117.867 121.032 -3.165 19646 2107 1 6 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.264 0.039 19646 2108 1 6 . 1 1 21 21 ARG CA C 21 55.632 55.632 56.483 -0.851 19646 2109 1 6 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.672 -0.940 19646 2110 1 6 . 1 1 21 21 ARG H H 21 7.897 7.897 7.927 -0.030 19646 2111 1 6 . 1 1 22 22 ALA N N 22 123.746 123.746 123.113 0.633 19646 2112 1 6 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.235 -0.020 19646 2113 1 6 . 1 1 22 22 ALA CA C 22 52.261 52.261 52.674 -0.413 19646 2114 1 6 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.206 1.260 19646 2115 1 6 . 1 1 22 22 ALA H H 22 7.345 7.345 8.068 -0.723 19646 2116 1 6 . 1 1 23 23 GLU N N 23 119.157 119.157 122.492 -3.335 19646 2117 1 6 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.415 0.127 19646 2118 1 6 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.403 0.141 19646 2119 1 6 . 1 1 23 23 GLU H H 23 8.061 8.061 8.205 -0.144 19646 2120 1 6 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.678 -0.363 19646 2121 1 6 . 1 1 25 25 LEU CA C 25 55.313 55.313 53.865 1.448 19646 2122 1 6 . 1 1 25 25 LEU CB C 25 42.152 42.152 43.861 -1.709 19646 2123 1 6 . 1 1 26 26 GLU N N 26 121.770 121.770 120.716 1.054 19646 2124 1 6 . 1 1 26 26 GLU H H 26 8.165 8.165 8.346 -0.181 19646 2125 1 6 . 1 1 28 28 THR CB C 28 70.366 70.366 69.772 0.594 19646 2126 1 6 . 1 1 29 29 LYS N N 29 128.269 128.269 121.998 6.271 19646 2127 1 6 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.626 0.433 19646 2128 1 6 . 1 1 29 29 LYS CA C 29 54.874 54.874 56.129 -1.255 19646 2129 1 6 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.332 1.266 19646 2130 1 6 . 1 1 29 29 LYS H H 29 8.762 8.762 8.442 0.320 19646 2131 1 6 . 1 1 30 30 THR N N 30 116.019 116.019 116.319 -0.300 19646 2132 1 6 . 1 1 30 30 THR HA H 30 5.450 5.450 4.667 0.783 19646 2133 1 6 . 1 1 30 30 THR CA C 30 58.958 58.958 60.092 -1.134 19646 2134 1 6 . 1 1 30 30 THR CB C 30 72.724 72.724 71.394 1.330 19646 2135 1 6 . 1 1 30 30 THR H H 30 9.410 9.410 8.055 1.355 19646 2136 1 6 . 1 1 31 31 CYS N N 31 115.821 115.821 122.413 -6.592 19646 2137 1 6 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.445 -0.069 19646 2138 1 6 . 1 1 31 31 CYS CA C 31 57.480 57.480 59.806 -2.326 19646 2139 1 6 . 1 1 31 31 CYS CB C 31 36.316 36.316 25.548 10.768 19646 2140 1 6 . 1 1 31 31 CYS H H 31 8.587 8.587 9.334 -0.747 19646 2141 1 6 . 1 1 32 32 GLN N N 32 115.926 115.926 116.989 -1.063 19646 2142 1 6 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.253 -0.126 19646 2143 1 6 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.111 0.991 19646 2144 1 6 . 1 1 32 32 GLN CB C 32 29.341 29.341 29.560 -0.219 19646 2145 1 6 . 1 1 32 32 GLN H H 32 8.303 8.303 7.830 0.473 19646 2146 1 6 . 1 1 33 33 ASN N N 33 117.107 117.107 116.452 0.655 19646 2147 1 6 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.913 -0.153 19646 2148 1 6 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.682 -0.755 19646 2149 1 6 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.624 -0.299 19646 2150 1 6 . 1 1 33 33 ASN H H 33 7.925 7.925 7.772 0.153 19646 2151 1 6 . 1 1 34 34 TYR N N 34 120.190 120.190 122.328 -2.138 19646 2152 1 6 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.161 -0.276 19646 2153 1 6 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.844 1.935 19646 2154 1 6 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.397 0.681 19646 2155 1 6 . 1 1 34 34 TYR H H 34 7.310 7.310 8.595 -1.285 19646 2156 1 6 . 1 1 35 35 ASP N N 35 113.579 113.579 116.820 -3.241 19646 2157 1 6 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.383 0.124 19646 2158 1 6 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.364 0.118 19646 2159 1 6 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.522 -0.444 19646 2160 1 6 . 1 1 35 35 ASP H H 35 8.291 8.291 8.537 -0.246 19646 2161 1 6 . 1 1 36 36 LEU N N 36 120.878 120.878 119.822 1.056 19646 2162 1 6 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.581 -0.175 19646 2163 1 6 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.909 1.050 19646 2164 1 6 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.058 -1.489 19646 2165 1 6 . 1 1 36 36 LEU H H 36 7.787 7.787 7.395 0.392 19646 2166 1 6 . 1 1 37 37 GLU N N 37 122.509 122.509 117.686 4.823 19646 2167 1 6 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.091 0.029 19646 2168 1 6 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.785 -0.491 19646 2169 1 6 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.131 0.121 19646 2170 1 6 . 1 1 37 37 GLU H H 37 8.490 8.490 8.331 0.159 19646 2171 1 6 . 1 1 39 39 MET HA H 39 4.588 4.588 4.606 -0.018 19646 2172 1 6 . 1 1 39 39 MET CA C 39 54.180 54.180 55.777 -1.597 19646 2173 1 6 . 1 1 39 39 MET CB C 39 31.754 31.754 33.382 -1.628 19646 2174 1 6 . 1 1 40 40 SER N N 40 118.194 118.194 120.113 -1.919 19646 2175 1 6 . 1 1 40 40 SER HA H 40 4.288 4.288 4.375 -0.087 19646 2176 1 6 . 1 1 40 40 SER CA C 40 58.207 58.207 58.813 -0.606 19646 2177 1 6 . 1 1 40 40 SER CB C 40 63.324 63.324 61.260 2.064 19646 2178 1 6 . 1 1 40 40 SER H H 40 8.374 8.374 8.683 -0.309 19646 2179 1 6 . 1 1 41 41 MET HA H 41 4.677 4.677 4.316 0.361 19646 2180 1 6 . 1 1 41 41 MET CA C 41 54.482 54.482 57.196 -2.714 19646 2181 1 6 . 1 1 42 42 GLY N N 42 111.120 111.120 107.247 3.873 19646 2182 1 6 . 1 1 42 42 GLY CA C 42 45.423 45.423 45.078 0.345 19646 2183 1 6 . 1 1 42 42 GLY H H 42 8.035 8.035 8.428 -0.393 19646 2184 1 6 . 1 1 43 43 CYS N N 43 126.270 126.270 117.536 8.734 19646 2185 1 6 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.170 0.386 19646 2186 1 6 . 1 1 43 43 CYS CB C 43 38.600 38.600 25.094 13.506 19646 2187 1 6 . 1 1 43 43 CYS H H 43 8.463 8.463 8.337 0.126 19646 2188 1 6 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.366 -0.148 19646 2189 1 6 . 1 1 44 44 VAL CA C 44 62.334 62.334 60.989 1.345 19646 2190 1 6 . 1 1 44 44 VAL CB C 44 34.050 34.050 35.822 -1.772 19646 2191 1 6 . 1 1 45 45 SER N N 45 126.084 126.084 119.073 7.011 19646 2192 1 6 . 1 1 45 45 SER HA H 45 4.528 4.528 4.724 -0.196 19646 2193 1 6 . 1 1 45 45 SER CA C 45 59.211 59.211 59.219 -0.008 19646 2194 1 6 . 1 1 45 45 SER CB C 45 64.191 64.191 63.408 0.783 19646 2195 1 6 . 1 1 45 45 SER H H 45 8.484 8.484 8.364 0.120 19646 2196 1 6 . 1 1 46 46 GLY N N 46 107.758 107.758 112.434 -4.676 19646 2197 1 6 . 1 1 46 46 GLY CA C 46 45.758 45.758 44.992 0.766 19646 2198 1 6 . 1 1 46 46 GLY H H 46 8.516 8.516 8.253 0.263 19646 2199 1 6 . 1 1 47 47 CYS N N 47 120.532 120.532 119.105 1.427 19646 2200 1 6 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.715 -0.488 19646 2201 1 6 . 1 1 47 47 CYS CA C 47 54.413 54.413 55.289 -0.876 19646 2202 1 6 . 1 1 47 47 CYS CB C 47 41.276 41.276 27.888 13.388 19646 2203 1 6 . 1 1 47 47 CYS H H 47 8.554 8.554 8.415 0.139 19646 2204 1 6 . 1 1 48 48 LEU N N 48 125.794 125.794 124.061 1.733 19646 2205 1 6 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.765 -0.079 19646 2206 1 6 . 1 1 48 48 LEU CA C 48 53.774 53.774 53.212 0.562 19646 2207 1 6 . 1 1 48 48 LEU CB C 48 45.572 45.572 46.259 -0.687 19646 2208 1 6 . 1 1 48 48 LEU H H 48 9.410 9.410 8.503 0.907 19646 2209 1 6 . 1 1 49 49 CYS N N 49 119.162 119.162 118.352 0.810 19646 2210 1 6 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.741 -0.219 19646 2211 1 6 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.313 -3.224 19646 2212 1 6 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.636 8.997 19646 2213 1 6 . 1 1 49 49 CYS H H 49 9.188 9.188 8.549 0.639 19646 2214 1 6 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.435 -0.499 19646 2215 1 6 . 1 1 53 53 MET N N 53 118.736 118.736 118.979 -0.243 19646 2216 1 6 . 1 1 53 53 MET HA H 53 5.043 5.043 5.187 -0.144 19646 2217 1 6 . 1 1 53 53 MET CA C 53 54.425 54.425 54.801 -0.376 19646 2218 1 6 . 1 1 53 53 MET CB C 53 37.090 37.090 35.947 1.143 19646 2219 1 6 . 1 1 53 53 MET H H 53 8.297 8.297 7.195 1.102 19646 2220 1 6 . 1 1 54 54 VAL N N 54 113.319 113.319 114.854 -1.535 19646 2221 1 6 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.766 -0.190 19646 2222 1 6 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.184 -0.305 19646 2223 1 6 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.934 0.427 19646 2224 1 6 . 1 1 54 54 VAL H H 54 9.126 9.126 9.020 0.106 19646 2225 1 6 . 1 1 55 55 ARG N N 55 122.532 122.532 124.610 -2.078 19646 2226 1 6 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.536 0.444 19646 2227 1 6 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.467 -0.865 19646 2228 1 6 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.395 0.892 19646 2229 1 6 . 1 1 55 55 ARG H H 55 8.490 8.490 8.216 0.274 19646 2230 1 6 . 1 1 56 56 HIS N N 56 126.203 126.203 123.559 2.644 19646 2231 1 6 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.929 -0.071 19646 2232 1 6 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.310 2.661 19646 2233 1 6 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.377 2.381 19646 2234 1 6 . 1 1 56 56 HIS H H 56 9.100 9.100 9.379 -0.279 19646 2235 1 6 . 1 1 57 57 GLU N N 57 125.530 125.530 127.689 -2.159 19646 2236 1 6 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.912 -0.349 19646 2237 1 6 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.524 0.152 19646 2238 1 6 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.637 -0.716 19646 2239 1 6 . 1 1 57 57 GLU H H 57 8.953 8.953 9.377 -0.424 19646 2240 1 6 . 1 1 58 58 ASN N N 58 114.182 114.182 111.107 3.075 19646 2241 1 6 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.435 -0.028 19646 2242 1 6 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.302 -0.329 19646 2243 1 6 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.502 0.572 19646 2244 1 6 . 1 1 58 58 ASN H H 58 8.687 8.687 8.541 0.146 19646 2245 1 6 . 1 1 59 59 ARG N N 59 118.232 118.232 118.928 -0.696 19646 2246 1 6 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.669 0.081 19646 2247 1 6 . 1 1 59 59 ARG CA C 59 54.554 54.554 55.017 -0.463 19646 2248 1 6 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.356 -0.032 19646 2249 1 6 . 1 1 59 59 ARG H H 59 8.027 8.027 8.073 -0.046 19646 2250 1 6 . 1 1 60 60 CYS N N 60 117.965 117.965 122.093 -4.128 19646 2251 1 6 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.327 0.150 19646 2252 1 6 . 1 1 60 60 CYS CA C 60 53.980 53.980 57.506 -3.526 19646 2253 1 6 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.472 14.504 19646 2254 1 6 . 1 1 60 60 CYS H H 60 8.703 8.703 8.785 -0.082 19646 2255 1 6 . 1 1 61 61 VAL N N 61 119.418 119.418 119.339 0.079 19646 2256 1 6 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.589 0.036 19646 2257 1 6 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.867 -0.871 19646 2258 1 6 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.593 0.769 19646 2259 1 6 . 1 1 61 61 VAL H H 61 9.671 9.671 8.797 0.874 19646 2260 1 6 . 1 1 62 62 ALA N N 62 125.768 125.768 123.688 2.080 19646 2261 1 6 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.638 -0.282 19646 2262 1 6 . 1 1 62 62 ALA CA C 62 52.418 52.418 52.230 0.188 19646 2263 1 6 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.649 -1.032 19646 2264 1 6 . 1 1 62 62 ALA H H 62 8.552 8.552 8.493 0.059 19646 2265 1 6 . 1 1 63 63 LEU N N 63 123.359 123.359 124.500 -1.141 19646 2266 1 6 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.939 -0.157 19646 2267 1 6 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.275 -0.093 19646 2268 1 6 . 1 1 63 63 LEU CB C 63 42.411 42.411 42.073 0.338 19646 2269 1 6 . 1 1 63 63 LEU H H 63 7.979 7.979 8.184 -0.205 19646 2270 1 6 . 1 1 64 64 GLU N N 64 113.695 113.695 115.346 -1.651 19646 2271 1 6 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.981 0.044 19646 2272 1 6 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.616 -0.114 19646 2273 1 6 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.760 -0.493 19646 2274 1 6 . 1 1 64 64 GLU H H 64 8.950 8.950 8.816 0.134 19646 2275 1 6 . 1 1 65 65 ARG N N 65 118.469 118.469 118.694 -0.225 19646 2276 1 6 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.398 -0.153 19646 2277 1 6 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.338 -0.784 19646 2278 1 6 . 1 1 65 65 ARG CB C 65 29.158 29.158 31.072 -1.914 19646 2279 1 6 . 1 1 65 65 ARG H H 65 8.153 8.153 7.742 0.411 19646 2280 1 6 . 1 1 66 66 CYS N N 66 119.490 119.490 121.359 -1.869 19646 2281 1 6 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.389 -0.165 19646 2282 1 6 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.469 -2.344 19646 2283 1 6 . 1 1 66 66 CYS CB C 66 37.198 37.198 27.132 10.066 19646 2284 1 6 . 1 1 66 66 CYS H H 66 7.601 7.601 7.706 -0.105 19646 2285 1 6 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.348 0.089 19646 2286 1 6 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.348 0.110 19646 2287 1 6 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.031 1.637 19646 2288 1 6 . 1 1 68 68 CYS N N 68 112.961 112.961 117.022 -4.061 19646 2289 1 6 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.882 -0.554 19646 2290 1 6 . 1 1 68 68 CYS CA C 68 56.386 56.386 56.942 -0.556 19646 2291 1 6 . 1 1 68 68 CYS CB C 68 42.435 42.435 29.684 12.751 19646 2292 1 6 . 1 1 68 68 CYS H H 68 8.424 8.424 8.397 0.027 19646 2293 1 6 . 1 1 69 69 PHE N N 69 118.787 118.787 119.778 -0.991 19646 2294 1 6 . 1 1 69 69 PHE HA H 69 5.831 5.831 5.916 -0.085 19646 2295 1 6 . 1 1 69 69 PHE CA C 69 57.124 57.124 56.517 0.607 19646 2296 1 6 . 1 1 69 69 PHE CB C 69 42.551 42.551 40.907 1.644 19646 2297 1 6 . 1 1 69 69 PHE H H 69 8.799 8.799 9.212 -0.413 19646 2298 1 6 . 1 1 70 70 HIS N N 70 123.887 123.887 124.193 -0.306 19646 2299 1 6 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.850 0.118 19646 2300 1 6 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.983 1.772 19646 2301 1 6 . 1 1 70 70 HIS CB C 70 33.828 33.828 31.901 1.927 19646 2302 1 6 . 1 1 70 70 HIS H H 70 9.441 9.441 9.709 -0.268 19646 2303 1 6 . 1 1 71 71 GLN HA H 71 3.733 3.733 4.055 -0.322 19646 2304 1 6 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.503 0.009 19646 2305 1 6 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.420 -0.688 19646 2306 1 6 . 1 1 72 72 GLY N N 72 104.219 104.219 103.400 0.819 19646 2307 1 6 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.151 0.334 19646 2308 1 6 . 1 1 72 72 GLY H H 72 8.665 8.665 8.570 0.095 19646 2309 1 6 . 1 1 73 73 LYS N N 73 122.208 122.208 121.816 0.392 19646 2310 1 6 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.536 0.134 19646 2311 1 6 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.347 -0.416 19646 2312 1 6 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.215 0.909 19646 2313 1 6 . 1 1 73 73 LYS H H 73 7.951 7.951 7.813 0.138 19646 2314 1 6 . 1 1 74 74 GLU N N 74 122.599 122.599 120.869 1.730 19646 2315 1 6 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.133 -0.811 19646 2316 1 6 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.743 -0.129 19646 2317 1 6 . 1 1 74 74 GLU CB C 74 31.797 31.797 30.761 1.036 19646 2318 1 6 . 1 1 74 74 GLU H H 74 8.216 8.216 8.397 -0.181 19646 2319 1 6 . 1 1 75 75 TYR N N 75 124.173 124.173 122.227 1.946 19646 2320 1 6 . 1 1 75 75 TYR HA H 75 4.431 4.431 5.013 -0.582 19646 2321 1 6 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.492 0.739 19646 2322 1 6 . 1 1 75 75 TYR CB C 75 41.874 41.874 42.706 -0.832 19646 2323 1 6 . 1 1 75 75 TYR H H 75 8.937 8.937 9.513 -0.576 19646 2324 1 6 . 1 1 76 76 ALA N N 76 124.606 124.606 121.111 3.495 19646 2325 1 6 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.828 -0.471 19646 2326 1 6 . 1 1 76 76 ALA CA C 76 49.933 49.933 48.850 1.083 19646 2327 1 6 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.808 -2.001 19646 2328 1 6 . 1 1 76 76 ALA H H 76 8.676 8.676 9.894 -1.218 19646 2329 1 6 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.019 -0.165 19646 2330 1 6 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.575 0.309 19646 2331 1 6 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.199 -0.032 19646 2332 1 6 . 1 1 78 78 GLY N N 78 113.317 113.317 114.487 -1.170 19646 2333 1 6 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.977 -0.011 19646 2334 1 6 . 1 1 78 78 GLY H H 78 9.487 9.487 8.576 0.911 19646 2335 1 6 . 1 1 79 79 GLU N N 79 120.804 120.804 121.706 -0.902 19646 2336 1 6 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.498 -0.012 19646 2337 1 6 . 1 1 79 79 GLU CA C 79 57.610 57.610 56.230 1.380 19646 2338 1 6 . 1 1 79 79 GLU CB C 79 31.261 31.261 30.934 0.327 19646 2339 1 6 . 1 1 79 79 GLU H H 79 8.254 8.254 7.755 0.499 19646 2340 1 6 . 1 1 80 80 THR N N 80 110.916 110.916 117.838 -6.922 19646 2341 1 6 . 1 1 80 80 THR HA H 80 5.752 5.752 5.536 0.216 19646 2342 1 6 . 1 1 80 80 THR CA C 80 59.984 59.984 59.970 0.014 19646 2343 1 6 . 1 1 80 80 THR CB C 80 72.217 72.217 70.457 1.760 19646 2344 1 6 . 1 1 80 80 THR H H 80 8.132 8.132 8.365 -0.233 19646 2345 1 6 . 1 1 81 81 VAL N N 81 117.320 117.320 117.578 -0.258 19646 2346 1 6 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.580 -0.376 19646 2347 1 6 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.570 0.118 19646 2348 1 6 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.084 0.398 19646 2349 1 6 . 1 1 81 81 VAL H H 81 8.459 8.459 9.055 -0.596 19646 2350 1 6 . 1 1 82 82 LYS N N 82 123.511 123.511 124.499 -0.988 19646 2351 1 6 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.536 0.275 19646 2352 1 6 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.527 -0.672 19646 2353 1 6 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.133 0.164 19646 2354 1 6 . 1 1 82 82 LYS H H 82 8.017 8.017 8.388 -0.371 19646 2355 1 6 . 1 1 83 83 ILE N N 83 125.653 125.653 126.457 -0.804 19646 2356 1 6 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.203 -0.208 19646 2357 1 6 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.540 0.318 19646 2358 1 6 . 1 1 83 83 ILE CB C 83 38.347 38.347 40.349 -2.002 19646 2359 1 6 . 1 1 83 83 ILE H H 83 8.039 8.039 9.189 -1.150 19646 2360 1 6 . 1 1 84 84 GLY CA C 84 47.357 47.357 45.783 1.574 19646 2361 1 6 . 1 1 85 85 CYS N N 85 122.743 122.743 114.621 8.122 19646 2362 1 6 . 1 1 85 85 CYS HA H 85 4.929 4.929 3.881 1.048 19646 2363 1 6 . 1 1 85 85 CYS CA C 85 58.558 58.558 59.998 -1.440 19646 2364 1 6 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.276 11.695 19646 2365 1 6 . 1 1 85 85 CYS H H 85 8.522 8.522 8.389 0.133 19646 2366 1 6 . 1 1 86 86 ASN N N 86 121.768 121.768 122.267 -0.499 19646 2367 1 6 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.433 -0.510 19646 2368 1 6 . 1 1 86 86 ASN CA C 86 53.858 53.858 53.021 0.837 19646 2369 1 6 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.477 1.152 19646 2370 1 6 . 1 1 86 86 ASN H H 86 8.165 8.165 8.194 -0.029 19646 2371 1 6 . 1 1 87 87 THR N N 87 115.576 115.576 121.947 -6.371 19646 2372 1 6 . 1 1 87 87 THR HA H 87 4.613 4.613 5.071 -0.458 19646 2373 1 6 . 1 1 87 87 THR CA C 87 62.341 62.341 62.442 -0.101 19646 2374 1 6 . 1 1 87 87 THR CB C 87 70.460 70.460 70.919 -0.459 19646 2375 1 6 . 1 1 87 87 THR H H 87 8.250 8.250 8.607 -0.357 19646 2376 1 6 . 1 1 88 88 CYS N N 88 124.212 124.212 124.861 -0.649 19646 2377 1 6 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.539 0.005 19646 2378 1 6 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.679 -2.812 19646 2379 1 6 . 1 1 88 88 CYS CB C 88 50.459 50.459 32.035 18.424 19646 2380 1 6 . 1 1 88 88 CYS H H 88 9.054 9.054 9.004 0.050 19646 2381 1 6 . 1 1 89 89 VAL N N 89 122.162 122.162 122.251 -0.089 19646 2382 1 6 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.413 -0.367 19646 2383 1 6 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.388 0.202 19646 2384 1 6 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.436 -1.241 19646 2385 1 6 . 1 1 89 89 VAL H H 89 8.888 8.888 8.352 0.536 19646 2386 1 6 . 1 1 90 90 CYS N N 90 128.312 128.312 127.743 0.569 19646 2387 1 6 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.864 0.306 19646 2388 1 6 . 1 1 90 90 CYS CA C 90 54.727 54.727 59.000 -4.273 19646 2389 1 6 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.271 12.644 19646 2390 1 6 . 1 1 90 90 CYS H H 90 8.382 8.382 8.360 0.022 19646 2391 1 6 . 1 1 91 91 ARG N N 91 132.067 132.067 125.820 6.247 19646 2392 1 6 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.562 -0.253 19646 2393 1 6 . 1 1 91 91 ARG CA C 91 56.304 56.304 54.843 1.461 19646 2394 1 6 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.884 -1.001 19646 2395 1 6 . 1 1 91 91 ARG H H 91 9.051 9.051 9.093 -0.042 19646 2396 1 6 . 1 1 92 92 ASP N N 92 128.437 128.437 124.454 3.983 19646 2397 1 6 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.333 -0.129 19646 2398 1 6 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.223 0.522 19646 2399 1 6 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.504 -0.362 19646 2400 1 6 . 1 1 92 92 ASP H H 92 9.328 9.328 8.939 0.389 19646 2401 1 6 . 1 1 93 93 ARG N N 93 108.225 108.225 112.448 -4.223 19646 2402 1 6 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.658 -0.384 19646 2403 1 6 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.851 0.550 19646 2404 1 6 . 1 1 93 93 ARG CB C 93 28.561 28.561 29.900 -1.339 19646 2405 1 6 . 1 1 93 93 ARG H H 93 8.607 8.607 8.516 0.091 19646 2406 1 6 . 1 1 94 94 LYS N N 94 121.587 121.587 118.169 3.418 19646 2407 1 6 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.581 -0.057 19646 2408 1 6 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.572 -0.697 19646 2409 1 6 . 1 1 94 94 LYS CB C 94 36.106 36.106 35.492 0.614 19646 2410 1 6 . 1 1 94 94 LYS H H 94 7.712 7.712 7.411 0.301 19646 2411 1 6 . 1 1 95 95 TRP N N 95 120.035 120.035 122.935 -2.900 19646 2412 1 6 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.035 -0.223 19646 2413 1 6 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.338 -1.452 19646 2414 1 6 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.379 -0.122 19646 2415 1 6 . 1 1 95 95 TRP H H 95 8.366 8.366 8.611 -0.245 19646 2416 1 6 . 1 1 96 96 ASN N N 96 125.356 125.356 122.933 2.423 19646 2417 1 6 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.018 0.050 19646 2418 1 6 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.163 0.669 19646 2419 1 6 . 1 1 96 96 ASN CB C 96 39.532 39.532 40.228 -0.696 19646 2420 1 6 . 1 1 96 96 ASN H H 96 9.268 9.268 9.200 0.068 19646 2421 1 6 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.138 0.574 19646 2422 1 6 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.721 -2.913 19646 2423 1 6 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.081 19.822 19646 2424 1 6 . 1 1 98 98 THR N N 98 112.700 112.700 119.660 -6.960 19646 2425 1 6 . 1 1 98 98 THR HA H 98 4.183 4.183 3.983 0.200 19646 2426 1 6 . 1 1 98 98 THR CA C 98 62.852 62.852 65.251 -2.399 19646 2427 1 6 . 1 1 98 98 THR CB C 98 70.176 70.176 68.638 1.538 19646 2428 1 6 . 1 1 98 98 THR H H 98 8.221 8.221 8.786 -0.565 19646 2429 1 6 . 1 1 99 99 ASP N N 99 120.286 120.286 115.615 4.671 19646 2430 1 6 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.472 0.177 19646 2431 1 6 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.107 -2.400 19646 2432 1 6 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.032 1.777 19646 2433 1 6 . 1 1 99 99 ASP H H 99 8.038 8.038 8.186 -0.148 19646 2434 1 6 . 1 1 100 100 HIS N N 100 120.257 120.257 114.956 5.301 19646 2435 1 6 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.500 0.155 19646 2436 1 6 . 1 1 100 100 HIS CA C 100 55.554 55.554 54.959 0.595 19646 2437 1 6 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.141 0.734 19646 2438 1 6 . 1 1 100 100 HIS H H 100 8.654 8.654 7.814 0.840 19646 2439 1 6 . 1 1 101 101 VAL N N 101 123.478 123.478 122.327 1.151 19646 2440 1 6 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.979 0.003 19646 2441 1 6 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.995 -0.066 19646 2442 1 6 . 1 1 101 101 VAL CB C 101 31.843 31.843 33.011 -1.168 19646 2443 1 6 . 1 1 101 101 VAL H H 101 8.687 8.687 8.218 0.469 19646 2444 1 6 . 1 1 102 102 CYS N N 102 125.981 125.981 127.568 -1.587 19646 2445 1 6 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.381 0.463 19646 2446 1 6 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.178 -5.214 19646 2447 1 6 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.149 12.442 19646 2448 1 6 . 1 1 102 102 CYS H H 102 8.700 8.700 8.608 0.092 19646 2449 1 7 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.271 0.043 19646 2450 1 7 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.017 0.554 19646 2451 1 7 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.456 -0.141 19646 2452 1 7 . 1 1 3 3 MET HA H 3 4.438 4.438 4.515 -0.077 19646 2453 1 7 . 1 1 3 3 MET CA C 3 55.752 55.752 54.782 0.970 19646 2454 1 7 . 1 1 3 3 MET CB C 3 32.785 32.785 33.203 -0.417 19646 2455 1 7 . 1 1 6 6 CYS N N 6 123.547 123.547 121.071 2.476 19646 2456 1 7 . 1 1 6 6 CYS H H 6 8.184 8.184 8.430 -0.246 19646 2457 1 7 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.303 0.262 19646 2458 1 7 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.798 -0.720 19646 2459 1 7 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.351 -0.715 19646 2460 1 7 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.528 0.036 19646 2461 1 7 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.315 1.692 19646 2462 1 7 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.750 0.882 19646 2463 1 7 . 1 1 10 10 MET N N 10 123.176 123.176 120.790 2.386 19646 2464 1 7 . 1 1 10 10 MET HA H 10 4.346 4.346 4.691 -0.345 19646 2465 1 7 . 1 1 10 10 MET CA C 10 57.932 57.932 55.887 2.045 19646 2466 1 7 . 1 1 10 10 MET CB C 10 33.859 33.859 34.117 -0.258 19646 2467 1 7 . 1 1 10 10 MET H H 10 8.759 8.759 8.581 0.178 19646 2468 1 7 . 1 1 11 11 VAL N N 11 116.266 116.266 119.614 -3.348 19646 2469 1 7 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.301 -0.000 19646 2470 1 7 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.221 -1.489 19646 2471 1 7 . 1 1 11 11 VAL CB C 11 35.145 35.145 33.214 1.931 19646 2472 1 7 . 1 1 11 11 VAL H H 11 8.855 8.855 7.646 1.209 19646 2473 1 7 . 1 1 12 12 LYS N N 12 125.383 125.383 127.291 -1.908 19646 2474 1 7 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.770 -0.399 19646 2475 1 7 . 1 1 12 12 LYS CA C 12 56.715 56.715 56.189 0.526 19646 2476 1 7 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.337 -0.167 19646 2477 1 7 . 1 1 12 12 LYS H H 12 8.448 8.448 8.517 -0.069 19646 2478 1 7 . 1 1 13 13 LEU N N 13 132.136 132.136 122.111 10.025 19646 2479 1 7 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.926 -0.377 19646 2480 1 7 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.390 -0.278 19646 2481 1 7 . 1 1 13 13 LEU CB C 13 43.288 43.288 45.080 -1.792 19646 2482 1 7 . 1 1 13 13 LEU H H 13 9.145 9.145 9.192 -0.047 19646 2483 1 7 . 1 1 14 14 VAL N N 14 127.590 127.590 116.236 11.354 19646 2484 1 7 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.526 -0.377 19646 2485 1 7 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.334 1.798 19646 2486 1 7 . 1 1 14 14 VAL CB C 14 32.365 32.365 35.443 -3.078 19646 2487 1 7 . 1 1 14 14 VAL H H 14 8.578 8.578 7.865 0.713 19646 2488 1 7 . 1 1 15 15 CYS N N 15 129.201 129.201 122.672 6.529 19646 2489 1 7 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.822 -0.531 19646 2490 1 7 . 1 1 15 15 CYS CA C 15 56.014 56.014 56.163 -0.149 19646 2491 1 7 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.188 13.894 19646 2492 1 7 . 1 1 15 15 CYS H H 15 8.643 8.643 8.600 0.043 19646 2493 1 7 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.300 0.197 19646 2494 1 7 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.314 -0.964 19646 2495 1 7 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.366 -0.215 19646 2496 1 7 . 1 1 17 17 ALA N N 17 124.507 124.507 121.207 3.300 19646 2497 1 7 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.084 0.036 19646 2498 1 7 . 1 1 17 17 ALA CA C 17 53.417 53.417 53.975 -0.558 19646 2499 1 7 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.614 0.268 19646 2500 1 7 . 1 1 17 17 ALA H H 17 8.553 8.553 8.201 0.352 19646 2501 1 7 . 1 1 18 18 ASP N N 18 114.322 114.322 117.112 -2.790 19646 2502 1 7 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.635 -0.130 19646 2503 1 7 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.156 0.499 19646 2504 1 7 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.748 -0.361 19646 2505 1 7 . 1 1 18 18 ASP H H 18 8.116 8.116 8.009 0.107 19646 2506 1 7 . 1 1 19 19 ASN N N 19 115.834 115.834 116.338 -0.504 19646 2507 1 7 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.449 0.207 19646 2508 1 7 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.354 -0.124 19646 2509 1 7 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.973 0.103 19646 2510 1 7 . 1 1 19 19 ASN H H 19 7.669 7.669 8.253 -0.584 19646 2511 1 7 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.415 -0.128 19646 2512 1 7 . 1 1 20 20 LEU CA C 20 55.807 55.807 55.711 0.096 19646 2513 1 7 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.063 0.695 19646 2514 1 7 . 1 1 21 21 ARG N N 21 117.867 117.867 120.510 -2.643 19646 2515 1 7 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.008 0.295 19646 2516 1 7 . 1 1 21 21 ARG CA C 21 55.632 55.632 57.508 -1.876 19646 2517 1 7 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.219 -0.487 19646 2518 1 7 . 1 1 21 21 ARG H H 21 7.897 7.897 8.227 -0.330 19646 2519 1 7 . 1 1 22 22 ALA N N 22 123.746 123.746 119.852 3.894 19646 2520 1 7 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.467 -0.252 19646 2521 1 7 . 1 1 22 22 ALA CA C 22 52.261 52.261 50.907 1.354 19646 2522 1 7 . 1 1 22 22 ALA CB C 22 20.466 20.466 21.363 -0.897 19646 2523 1 7 . 1 1 22 22 ALA H H 22 7.345 7.345 7.736 -0.391 19646 2524 1 7 . 1 1 23 23 GLU N N 23 119.157 119.157 117.848 1.309 19646 2525 1 7 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.515 0.027 19646 2526 1 7 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.077 0.467 19646 2527 1 7 . 1 1 23 23 GLU H H 23 8.061 8.061 8.767 -0.706 19646 2528 1 7 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.336 -0.021 19646 2529 1 7 . 1 1 25 25 LEU CA C 25 55.313 55.313 54.597 0.716 19646 2530 1 7 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.797 -0.645 19646 2531 1 7 . 1 1 26 26 GLU N N 26 121.770 121.770 118.366 3.404 19646 2532 1 7 . 1 1 26 26 GLU H H 26 8.165 8.165 8.622 -0.457 19646 2533 1 7 . 1 1 28 28 THR CB C 28 70.366 70.366 69.972 0.393 19646 2534 1 7 . 1 1 29 29 LYS N N 29 128.269 128.269 122.132 6.137 19646 2535 1 7 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.499 0.560 19646 2536 1 7 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.775 -0.901 19646 2537 1 7 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.565 1.033 19646 2538 1 7 . 1 1 29 29 LYS H H 29 8.762 8.762 8.249 0.513 19646 2539 1 7 . 1 1 30 30 THR N N 30 116.019 116.019 114.448 1.571 19646 2540 1 7 . 1 1 30 30 THR HA H 30 5.450 5.450 4.786 0.664 19646 2541 1 7 . 1 1 30 30 THR CA C 30 58.958 58.958 60.669 -1.712 19646 2542 1 7 . 1 1 30 30 THR CB C 30 72.724 72.724 72.015 0.709 19646 2543 1 7 . 1 1 30 30 THR H H 30 9.410 9.410 7.933 1.477 19646 2544 1 7 . 1 1 31 31 CYS N N 31 115.821 115.821 121.338 -5.517 19646 2545 1 7 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.177 0.199 19646 2546 1 7 . 1 1 31 31 CYS CA C 31 57.480 57.480 62.355 -4.875 19646 2547 1 7 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.283 10.033 19646 2548 1 7 . 1 1 31 31 CYS H H 31 8.587 8.587 9.308 -0.721 19646 2549 1 7 . 1 1 32 32 GLN N N 32 115.926 115.926 117.507 -1.581 19646 2550 1 7 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.267 -0.140 19646 2551 1 7 . 1 1 32 32 GLN CA C 32 58.102 58.102 58.456 -0.354 19646 2552 1 7 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.550 0.791 19646 2553 1 7 . 1 1 32 32 GLN H H 32 8.303 8.303 8.511 -0.208 19646 2554 1 7 . 1 1 33 33 ASN N N 33 117.107 117.107 116.029 1.078 19646 2555 1 7 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.898 -0.138 19646 2556 1 7 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.815 -0.888 19646 2557 1 7 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.635 -0.310 19646 2558 1 7 . 1 1 33 33 ASN H H 33 7.925 7.925 8.126 -0.201 19646 2559 1 7 . 1 1 34 34 TYR N N 34 120.190 120.190 120.241 -0.051 19646 2560 1 7 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.173 -0.288 19646 2561 1 7 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.443 2.336 19646 2562 1 7 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.616 0.462 19646 2563 1 7 . 1 1 34 34 TYR H H 34 7.310 7.310 8.488 -1.178 19646 2564 1 7 . 1 1 35 35 ASP N N 35 113.579 113.579 116.716 -3.137 19646 2565 1 7 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.745 -0.238 19646 2566 1 7 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.248 0.234 19646 2567 1 7 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.901 -0.823 19646 2568 1 7 . 1 1 35 35 ASP H H 35 8.291 8.291 8.583 -0.292 19646 2569 1 7 . 1 1 36 36 LEU N N 36 120.878 120.878 120.826 0.052 19646 2570 1 7 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.631 -0.225 19646 2571 1 7 . 1 1 36 36 LEU CA C 36 53.959 53.959 53.526 0.433 19646 2572 1 7 . 1 1 36 36 LEU CB C 36 42.569 42.569 43.860 -1.291 19646 2573 1 7 . 1 1 36 36 LEU H H 36 7.787 7.787 7.505 0.282 19646 2574 1 7 . 1 1 37 37 GLU N N 37 122.509 122.509 122.616 -0.107 19646 2575 1 7 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.082 0.038 19646 2576 1 7 . 1 1 37 37 GLU CA C 37 56.295 56.295 57.593 -1.298 19646 2577 1 7 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.047 0.205 19646 2578 1 7 . 1 1 37 37 GLU H H 37 8.490 8.490 8.393 0.097 19646 2579 1 7 . 1 1 39 39 MET HA H 39 4.588 4.588 5.028 -0.440 19646 2580 1 7 . 1 1 39 39 MET CA C 39 54.180 54.180 54.543 -0.363 19646 2581 1 7 . 1 1 39 39 MET CB C 39 31.754 31.754 34.653 -2.899 19646 2582 1 7 . 1 1 40 40 SER N N 40 118.194 118.194 115.055 3.139 19646 2583 1 7 . 1 1 40 40 SER HA H 40 4.288 4.288 4.045 0.243 19646 2584 1 7 . 1 1 40 40 SER CA C 40 58.207 58.207 58.896 -0.689 19646 2585 1 7 . 1 1 40 40 SER CB C 40 63.324 63.324 63.127 0.197 19646 2586 1 7 . 1 1 40 40 SER H H 40 8.374 8.374 8.595 -0.221 19646 2587 1 7 . 1 1 41 41 MET HA H 41 4.677 4.677 4.244 0.433 19646 2588 1 7 . 1 1 41 41 MET CA C 41 54.482 54.482 56.824 -2.342 19646 2589 1 7 . 1 1 42 42 GLY N N 42 111.120 111.120 111.761 -0.641 19646 2590 1 7 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.989 0.434 19646 2591 1 7 . 1 1 42 42 GLY H H 42 8.035 8.035 7.636 0.399 19646 2592 1 7 . 1 1 43 43 CYS N N 43 126.270 126.270 121.831 4.439 19646 2593 1 7 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.320 0.236 19646 2594 1 7 . 1 1 43 43 CYS CB C 43 38.600 38.600 24.323 14.277 19646 2595 1 7 . 1 1 43 43 CYS H H 43 8.463 8.463 8.662 -0.199 19646 2596 1 7 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.280 -0.062 19646 2597 1 7 . 1 1 44 44 VAL CA C 44 62.334 62.334 61.123 1.211 19646 2598 1 7 . 1 1 44 44 VAL CB C 44 34.050 34.050 35.457 -1.407 19646 2599 1 7 . 1 1 45 45 SER N N 45 126.084 126.084 122.842 3.242 19646 2600 1 7 . 1 1 45 45 SER HA H 45 4.528 4.528 4.807 -0.279 19646 2601 1 7 . 1 1 45 45 SER CA C 45 59.211 59.211 58.303 0.908 19646 2602 1 7 . 1 1 45 45 SER CB C 45 64.191 64.191 64.993 -0.802 19646 2603 1 7 . 1 1 45 45 SER H H 45 8.484 8.484 8.381 0.103 19646 2604 1 7 . 1 1 46 46 GLY N N 46 107.758 107.758 109.225 -1.467 19646 2605 1 7 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.549 0.209 19646 2606 1 7 . 1 1 46 46 GLY H H 46 8.516 8.516 8.826 -0.310 19646 2607 1 7 . 1 1 47 47 CYS N N 47 120.532 120.532 119.125 1.407 19646 2608 1 7 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.763 -0.536 19646 2609 1 7 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.359 -1.946 19646 2610 1 7 . 1 1 47 47 CYS CB C 47 41.276 41.276 28.339 12.937 19646 2611 1 7 . 1 1 47 47 CYS H H 47 8.554 8.554 8.513 0.041 19646 2612 1 7 . 1 1 48 48 LEU N N 48 125.794 125.794 124.129 1.665 19646 2613 1 7 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.900 -0.214 19646 2614 1 7 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.607 1.167 19646 2615 1 7 . 1 1 48 48 LEU CB C 48 45.572 45.572 46.617 -1.045 19646 2616 1 7 . 1 1 48 48 LEU H H 48 9.410 9.410 8.355 1.055 19646 2617 1 7 . 1 1 49 49 CYS N N 49 119.162 119.162 118.934 0.228 19646 2618 1 7 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.600 -0.078 19646 2619 1 7 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.312 -3.223 19646 2620 1 7 . 1 1 49 49 CYS CB C 49 36.633 36.633 26.094 10.539 19646 2621 1 7 . 1 1 49 49 CYS H H 49 9.188 9.188 8.723 0.465 19646 2622 1 7 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.083 -0.147 19646 2623 1 7 . 1 1 53 53 MET N N 53 118.736 118.736 117.866 0.870 19646 2624 1 7 . 1 1 53 53 MET HA H 53 5.043 5.043 5.030 0.013 19646 2625 1 7 . 1 1 53 53 MET CA C 53 54.425 54.425 52.834 1.591 19646 2626 1 7 . 1 1 53 53 MET CB C 53 37.090 37.090 36.042 1.048 19646 2627 1 7 . 1 1 53 53 MET H H 53 8.297 8.297 7.719 0.578 19646 2628 1 7 . 1 1 54 54 VAL N N 54 113.319 113.319 113.818 -0.499 19646 2629 1 7 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.763 -0.187 19646 2630 1 7 . 1 1 54 54 VAL CA C 54 58.879 58.879 58.422 0.457 19646 2631 1 7 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.510 0.851 19646 2632 1 7 . 1 1 54 54 VAL H H 54 9.126 9.126 8.234 0.892 19646 2633 1 7 . 1 1 55 55 ARG N N 55 122.532 122.532 118.831 3.701 19646 2634 1 7 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.866 0.114 19646 2635 1 7 . 1 1 55 55 ARG CA C 55 55.602 55.602 55.180 0.422 19646 2636 1 7 . 1 1 55 55 ARG CB C 55 31.287 31.287 31.762 -0.475 19646 2637 1 7 . 1 1 55 55 ARG H H 55 8.490 8.490 8.627 -0.137 19646 2638 1 7 . 1 1 56 56 HIS N N 56 126.203 126.203 124.314 1.889 19646 2639 1 7 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.836 0.022 19646 2640 1 7 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.907 2.064 19646 2641 1 7 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.458 2.300 19646 2642 1 7 . 1 1 56 56 HIS H H 56 9.100 9.100 9.504 -0.404 19646 2643 1 7 . 1 1 57 57 GLU N N 57 125.530 125.530 128.613 -3.083 19646 2644 1 7 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.833 -0.270 19646 2645 1 7 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.552 0.124 19646 2646 1 7 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.451 -0.530 19646 2647 1 7 . 1 1 57 57 GLU H H 57 8.953 8.953 9.275 -0.322 19646 2648 1 7 . 1 1 58 58 ASN N N 58 114.182 114.182 111.994 2.188 19646 2649 1 7 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.311 0.096 19646 2650 1 7 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.579 -0.606 19646 2651 1 7 . 1 1 58 58 ASN CB C 58 38.074 38.074 38.355 -0.281 19646 2652 1 7 . 1 1 58 58 ASN H H 58 8.687 8.687 8.603 0.084 19646 2653 1 7 . 1 1 59 59 ARG N N 59 118.232 118.232 118.086 0.146 19646 2654 1 7 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.654 0.096 19646 2655 1 7 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.956 -0.403 19646 2656 1 7 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.452 -0.128 19646 2657 1 7 . 1 1 59 59 ARG H H 59 8.027 8.027 8.207 -0.180 19646 2658 1 7 . 1 1 60 60 CYS N N 60 117.965 117.965 122.751 -4.786 19646 2659 1 7 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.397 0.080 19646 2660 1 7 . 1 1 60 60 CYS CA C 60 53.980 53.980 57.890 -3.910 19646 2661 1 7 . 1 1 60 60 CYS CB C 60 40.976 40.976 27.346 13.630 19646 2662 1 7 . 1 1 60 60 CYS H H 60 8.703 8.703 8.651 0.052 19646 2663 1 7 . 1 1 61 61 VAL N N 61 119.418 119.418 119.923 -0.505 19646 2664 1 7 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.427 0.198 19646 2665 1 7 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.245 -0.249 19646 2666 1 7 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.296 1.066 19646 2667 1 7 . 1 1 61 61 VAL H H 61 9.671 9.671 8.277 1.394 19646 2668 1 7 . 1 1 62 62 ALA N N 62 125.768 125.768 124.025 1.743 19646 2669 1 7 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.486 -0.130 19646 2670 1 7 . 1 1 62 62 ALA CA C 62 52.418 52.418 52.222 0.196 19646 2671 1 7 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.941 -1.323 19646 2672 1 7 . 1 1 62 62 ALA H H 62 8.552 8.552 8.314 0.238 19646 2673 1 7 . 1 1 63 63 LEU N N 63 123.359 123.359 122.471 0.888 19646 2674 1 7 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.861 -0.079 19646 2675 1 7 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.195 -0.013 19646 2676 1 7 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.786 1.625 19646 2677 1 7 . 1 1 63 63 LEU H H 63 7.979 7.979 8.565 -0.586 19646 2678 1 7 . 1 1 64 64 GLU N N 64 113.695 113.695 113.650 0.045 19646 2679 1 7 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.990 0.035 19646 2680 1 7 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.418 0.084 19646 2681 1 7 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.604 -0.337 19646 2682 1 7 . 1 1 64 64 GLU H H 64 8.950 8.950 8.695 0.255 19646 2683 1 7 . 1 1 65 65 ARG N N 65 118.469 118.469 117.543 0.926 19646 2684 1 7 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.451 -0.206 19646 2685 1 7 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.564 -1.010 19646 2686 1 7 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.534 -1.376 19646 2687 1 7 . 1 1 65 65 ARG H H 65 8.153 8.153 7.976 0.177 19646 2688 1 7 . 1 1 66 66 CYS N N 66 119.490 119.490 120.254 -0.764 19646 2689 1 7 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.234 -0.010 19646 2690 1 7 . 1 1 66 66 CYS CA C 66 55.125 55.125 58.789 -3.664 19646 2691 1 7 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.078 11.120 19646 2692 1 7 . 1 1 66 66 CYS H H 66 7.601 7.601 7.489 0.112 19646 2693 1 7 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.263 0.174 19646 2694 1 7 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.097 0.361 19646 2695 1 7 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.013 1.655 19646 2696 1 7 . 1 1 68 68 CYS N N 68 112.961 112.961 118.912 -5.951 19646 2697 1 7 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.408 -0.080 19646 2698 1 7 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.681 -1.296 19646 2699 1 7 . 1 1 68 68 CYS CB C 68 42.435 42.435 29.690 12.745 19646 2700 1 7 . 1 1 68 68 CYS H H 68 8.424 8.424 8.759 -0.335 19646 2701 1 7 . 1 1 69 69 PHE N N 69 118.787 118.787 120.000 -1.213 19646 2702 1 7 . 1 1 69 69 PHE HA H 69 5.831 5.831 5.845 -0.014 19646 2703 1 7 . 1 1 69 69 PHE CA C 69 57.124 57.124 56.672 0.452 19646 2704 1 7 . 1 1 69 69 PHE CB C 69 42.551 42.551 41.675 0.876 19646 2705 1 7 . 1 1 69 69 PHE H H 69 8.799 8.799 8.849 -0.050 19646 2706 1 7 . 1 1 70 70 HIS N N 70 123.887 123.887 124.320 -0.433 19646 2707 1 7 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.885 0.083 19646 2708 1 7 . 1 1 70 70 HIS CA C 70 57.755 57.755 56.353 1.402 19646 2709 1 7 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.539 1.289 19646 2710 1 7 . 1 1 70 70 HIS H H 70 9.441 9.441 9.766 -0.325 19646 2711 1 7 . 1 1 71 71 GLN HA H 71 3.733 3.733 4.089 -0.356 19646 2712 1 7 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.796 -0.284 19646 2713 1 7 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.045 -0.313 19646 2714 1 7 . 1 1 72 72 GLY N N 72 104.219 104.219 102.668 1.551 19646 2715 1 7 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.169 0.317 19646 2716 1 7 . 1 1 72 72 GLY H H 72 8.665 8.665 8.531 0.134 19646 2717 1 7 . 1 1 73 73 LYS N N 73 122.208 122.208 121.961 0.247 19646 2718 1 7 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.580 0.090 19646 2719 1 7 . 1 1 73 73 LYS CA C 73 54.931 54.931 54.532 0.399 19646 2720 1 7 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.441 0.683 19646 2721 1 7 . 1 1 73 73 LYS H H 73 7.951 7.951 8.042 -0.091 19646 2722 1 7 . 1 1 74 74 GLU N N 74 122.599 122.599 122.627 -0.028 19646 2723 1 7 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.235 -0.913 19646 2724 1 7 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.424 0.190 19646 2725 1 7 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.216 0.581 19646 2726 1 7 . 1 1 74 74 GLU H H 74 8.216 8.216 8.524 -0.308 19646 2727 1 7 . 1 1 75 75 TYR N N 75 124.173 124.173 125.323 -1.150 19646 2728 1 7 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.829 -0.398 19646 2729 1 7 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.654 0.577 19646 2730 1 7 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.752 0.122 19646 2731 1 7 . 1 1 75 75 TYR H H 75 8.937 8.937 9.442 -0.505 19646 2732 1 7 . 1 1 76 76 ALA N N 76 124.606 124.606 121.119 3.487 19646 2733 1 7 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.655 -0.298 19646 2734 1 7 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.318 0.615 19646 2735 1 7 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.226 -1.419 19646 2736 1 7 . 1 1 76 76 ALA H H 76 8.676 8.676 8.635 0.041 19646 2737 1 7 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.008 -0.154 19646 2738 1 7 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.555 0.329 19646 2739 1 7 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.275 -0.108 19646 2740 1 7 . 1 1 78 78 GLY N N 78 113.317 113.317 112.982 0.335 19646 2741 1 7 . 1 1 78 78 GLY CA C 78 44.966 44.966 45.049 -0.083 19646 2742 1 7 . 1 1 78 78 GLY H H 78 9.487 9.487 8.858 0.629 19646 2743 1 7 . 1 1 79 79 GLU N N 79 120.804 120.804 121.314 -0.510 19646 2744 1 7 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.515 -0.029 19646 2745 1 7 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.441 2.170 19646 2746 1 7 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.139 0.122 19646 2747 1 7 . 1 1 79 79 GLU H H 79 8.254 8.254 7.588 0.666 19646 2748 1 7 . 1 1 80 80 THR N N 80 110.916 110.916 115.878 -4.962 19646 2749 1 7 . 1 1 80 80 THR HA H 80 5.752 5.752 5.500 0.252 19646 2750 1 7 . 1 1 80 80 THR CA C 80 59.984 59.984 59.487 0.497 19646 2751 1 7 . 1 1 80 80 THR CB C 80 72.217 72.217 70.569 1.648 19646 2752 1 7 . 1 1 80 80 THR H H 80 8.132 8.132 8.329 -0.197 19646 2753 1 7 . 1 1 81 81 VAL N N 81 117.320 117.320 118.096 -0.776 19646 2754 1 7 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.517 -0.313 19646 2755 1 7 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.607 0.081 19646 2756 1 7 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.418 0.064 19646 2757 1 7 . 1 1 81 81 VAL H H 81 8.459 8.459 8.995 -0.536 19646 2758 1 7 . 1 1 82 82 LYS N N 82 123.511 123.511 124.672 -1.161 19646 2759 1 7 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.623 0.188 19646 2760 1 7 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.395 -0.540 19646 2761 1 7 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.445 -0.148 19646 2762 1 7 . 1 1 82 82 LYS H H 82 8.017 8.017 8.302 -0.285 19646 2763 1 7 . 1 1 83 83 ILE N N 83 125.653 125.653 127.759 -2.106 19646 2764 1 7 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.184 -0.189 19646 2765 1 7 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.685 0.173 19646 2766 1 7 . 1 1 83 83 ILE CB C 83 38.347 38.347 38.654 -0.307 19646 2767 1 7 . 1 1 83 83 ILE H H 83 8.039 8.039 9.240 -1.201 19646 2768 1 7 . 1 1 84 84 GLY CA C 84 47.357 47.357 45.021 2.336 19646 2769 1 7 . 1 1 85 85 CYS N N 85 122.743 122.743 119.866 2.877 19646 2770 1 7 . 1 1 85 85 CYS HA H 85 4.929 4.929 3.877 1.052 19646 2771 1 7 . 1 1 85 85 CYS CA C 85 58.558 58.558 60.247 -1.689 19646 2772 1 7 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.657 11.314 19646 2773 1 7 . 1 1 85 85 CYS H H 85 8.522 8.522 8.705 -0.183 19646 2774 1 7 . 1 1 86 86 ASN N N 86 121.768 121.768 120.539 1.229 19646 2775 1 7 . 1 1 86 86 ASN HA H 86 4.923 4.923 4.895 0.028 19646 2776 1 7 . 1 1 86 86 ASN CA C 86 53.858 53.858 53.192 0.666 19646 2777 1 7 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.035 1.594 19646 2778 1 7 . 1 1 86 86 ASN H H 86 8.165 8.165 8.410 -0.245 19646 2779 1 7 . 1 1 87 87 THR N N 87 115.576 115.576 117.964 -2.388 19646 2780 1 7 . 1 1 87 87 THR HA H 87 4.613 4.613 5.082 -0.469 19646 2781 1 7 . 1 1 87 87 THR CA C 87 62.341 62.341 60.807 1.534 19646 2782 1 7 . 1 1 87 87 THR CB C 87 70.460 70.460 70.902 -0.442 19646 2783 1 7 . 1 1 87 87 THR H H 87 8.250 8.250 8.285 -0.035 19646 2784 1 7 . 1 1 88 88 CYS N N 88 124.212 124.212 123.271 0.941 19646 2785 1 7 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.526 0.018 19646 2786 1 7 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.167 -2.300 19646 2787 1 7 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.945 18.514 19646 2788 1 7 . 1 1 88 88 CYS H H 88 9.054 9.054 9.007 0.047 19646 2789 1 7 . 1 1 89 89 VAL N N 89 122.162 122.162 119.417 2.745 19646 2790 1 7 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.290 -0.244 19646 2791 1 7 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.404 0.187 19646 2792 1 7 . 1 1 89 89 VAL CB C 89 35.195 35.195 35.641 -0.446 19646 2793 1 7 . 1 1 89 89 VAL H H 89 8.888 8.888 8.312 0.576 19646 2794 1 7 . 1 1 90 90 CYS N N 90 128.312 128.312 128.592 -0.280 19646 2795 1 7 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.970 0.200 19646 2796 1 7 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.469 -2.742 19646 2797 1 7 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.663 12.252 19646 2798 1 7 . 1 1 90 90 CYS H H 90 8.382 8.382 8.415 -0.033 19646 2799 1 7 . 1 1 91 91 ARG N N 91 132.067 132.067 129.507 2.560 19646 2800 1 7 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.536 -0.227 19646 2801 1 7 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.705 0.599 19646 2802 1 7 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.878 -0.995 19646 2803 1 7 . 1 1 91 91 ARG H H 91 9.051 9.051 9.047 0.004 19646 2804 1 7 . 1 1 92 92 ASP N N 92 128.437 128.437 126.319 2.118 19646 2805 1 7 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.280 -0.076 19646 2806 1 7 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.310 0.435 19646 2807 1 7 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.427 -0.285 19646 2808 1 7 . 1 1 92 92 ASP H H 92 9.328 9.328 8.933 0.395 19646 2809 1 7 . 1 1 93 93 ARG N N 93 108.225 108.225 112.609 -4.384 19646 2810 1 7 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.713 -0.439 19646 2811 1 7 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.807 0.594 19646 2812 1 7 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.459 0.102 19646 2813 1 7 . 1 1 93 93 ARG H H 93 8.607 8.607 8.488 0.119 19646 2814 1 7 . 1 1 94 94 LYS N N 94 121.587 121.587 117.484 4.103 19646 2815 1 7 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.511 0.013 19646 2816 1 7 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.230 -0.354 19646 2817 1 7 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.639 -0.533 19646 2818 1 7 . 1 1 94 94 LYS H H 94 7.712 7.712 7.357 0.355 19646 2819 1 7 . 1 1 95 95 TRP N N 95 120.035 120.035 120.444 -0.409 19646 2820 1 7 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.175 -0.363 19646 2821 1 7 . 1 1 95 95 TRP CA C 95 55.886 55.886 56.690 -0.803 19646 2822 1 7 . 1 1 95 95 TRP CB C 95 30.257 30.257 31.097 -0.840 19646 2823 1 7 . 1 1 95 95 TRP H H 95 8.366 8.366 8.500 -0.134 19646 2824 1 7 . 1 1 96 96 ASN N N 96 125.356 125.356 123.652 1.704 19646 2825 1 7 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.055 0.013 19646 2826 1 7 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.334 0.498 19646 2827 1 7 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.588 -0.056 19646 2828 1 7 . 1 1 96 96 ASN H H 96 9.268 9.268 8.692 0.576 19646 2829 1 7 . 1 1 97 97 CYS HA H 97 5.712 5.712 4.992 0.720 19646 2830 1 7 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.951 -3.143 19646 2831 1 7 . 1 1 97 97 CYS CB C 97 47.903 47.903 27.260 20.643 19646 2832 1 7 . 1 1 98 98 THR N N 98 112.700 112.700 119.198 -6.498 19646 2833 1 7 . 1 1 98 98 THR HA H 98 4.183 4.183 3.968 0.215 19646 2834 1 7 . 1 1 98 98 THR CA C 98 62.852 62.852 64.290 -1.438 19646 2835 1 7 . 1 1 98 98 THR CB C 98 70.176 70.176 69.031 1.145 19646 2836 1 7 . 1 1 98 98 THR H H 98 8.221 8.221 9.077 -0.856 19646 2837 1 7 . 1 1 99 99 ASP N N 99 120.286 120.286 120.403 -0.117 19646 2838 1 7 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.474 0.175 19646 2839 1 7 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.588 -2.881 19646 2840 1 7 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.723 1.086 19646 2841 1 7 . 1 1 99 99 ASP H H 99 8.038 8.038 8.924 -0.886 19646 2842 1 7 . 1 1 100 100 HIS N N 100 120.257 120.257 114.059 6.198 19646 2843 1 7 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.729 -0.074 19646 2844 1 7 . 1 1 100 100 HIS CA C 100 55.554 55.554 54.117 1.437 19646 2845 1 7 . 1 1 100 100 HIS CB C 100 30.875 30.875 31.538 -0.663 19646 2846 1 7 . 1 1 100 100 HIS H H 100 8.654 8.654 7.657 0.997 19646 2847 1 7 . 1 1 101 101 VAL N N 101 123.478 123.478 119.223 4.255 19646 2848 1 7 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.822 0.160 19646 2849 1 7 . 1 1 101 101 VAL CA C 101 62.929 62.929 63.060 -0.131 19646 2850 1 7 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.851 -1.008 19646 2851 1 7 . 1 1 101 101 VAL H H 101 8.687 8.687 8.080 0.607 19646 2852 1 7 . 1 1 102 102 CYS N N 102 125.981 125.981 127.535 -1.554 19646 2853 1 7 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.380 0.464 19646 2854 1 7 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.213 -5.249 19646 2855 1 7 . 1 1 102 102 CYS CB C 102 37.591 37.591 24.692 12.899 19646 2856 1 7 . 1 1 102 102 CYS H H 102 8.700 8.700 8.572 0.129 19646 2857 1 8 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.220 0.094 19646 2858 1 8 . 1 1 2 2 ALA CA C 2 52.571 52.571 53.279 -0.708 19646 2859 1 8 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.328 -0.013 19646 2860 1 8 . 1 1 3 3 MET HA H 3 4.438 4.438 4.394 0.044 19646 2861 1 8 . 1 1 3 3 MET CA C 3 55.752 55.752 55.568 0.184 19646 2862 1 8 . 1 1 3 3 MET CB C 3 32.785 32.785 33.295 -0.510 19646 2863 1 8 . 1 1 6 6 CYS N N 6 123.547 123.547 118.534 5.013 19646 2864 1 8 . 1 1 6 6 CYS H H 6 8.184 8.184 7.973 0.211 19646 2865 1 8 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.337 0.228 19646 2866 1 8 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.805 -0.727 19646 2867 1 8 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.339 -0.703 19646 2868 1 8 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.465 0.099 19646 2869 1 8 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.414 1.593 19646 2870 1 8 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.951 0.681 19646 2871 1 8 . 1 1 10 10 MET N N 10 123.176 123.176 119.158 4.018 19646 2872 1 8 . 1 1 10 10 MET HA H 10 4.346 4.346 4.678 -0.332 19646 2873 1 8 . 1 1 10 10 MET CA C 10 57.932 57.932 56.343 1.589 19646 2874 1 8 . 1 1 10 10 MET CB C 10 33.859 33.859 34.843 -0.984 19646 2875 1 8 . 1 1 10 10 MET H H 10 8.759 8.759 8.676 0.083 19646 2876 1 8 . 1 1 11 11 VAL N N 11 116.266 116.266 119.917 -3.651 19646 2877 1 8 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.313 -0.012 19646 2878 1 8 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.307 -1.575 19646 2879 1 8 . 1 1 11 11 VAL CB C 11 35.145 35.145 33.208 1.937 19646 2880 1 8 . 1 1 11 11 VAL H H 11 8.855 8.855 7.763 1.092 19646 2881 1 8 . 1 1 12 12 LYS N N 12 125.383 125.383 128.847 -3.464 19646 2882 1 8 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.669 -0.298 19646 2883 1 8 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.791 0.924 19646 2884 1 8 . 1 1 12 12 LYS CB C 12 33.170 33.170 32.869 0.301 19646 2885 1 8 . 1 1 12 12 LYS H H 12 8.448 8.448 8.558 -0.110 19646 2886 1 8 . 1 1 13 13 LEU N N 13 132.136 132.136 127.702 4.434 19646 2887 1 8 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.816 -0.267 19646 2888 1 8 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.216 -0.104 19646 2889 1 8 . 1 1 13 13 LEU CB C 13 43.288 43.288 42.713 0.575 19646 2890 1 8 . 1 1 13 13 LEU H H 13 9.145 9.145 8.810 0.335 19646 2891 1 8 . 1 1 14 14 VAL N N 14 127.590 127.590 119.316 8.274 19646 2892 1 8 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.573 -0.424 19646 2893 1 8 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.704 1.428 19646 2894 1 8 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.740 -2.375 19646 2895 1 8 . 1 1 14 14 VAL H H 14 8.578 8.578 8.139 0.439 19646 2896 1 8 . 1 1 15 15 CYS N N 15 129.201 129.201 120.880 8.321 19646 2897 1 8 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.963 -0.672 19646 2898 1 8 . 1 1 15 15 CYS CA C 15 56.014 56.014 57.112 -1.098 19646 2899 1 8 . 1 1 15 15 CYS CB C 15 40.082 40.082 25.378 14.704 19646 2900 1 8 . 1 1 15 15 CYS H H 15 8.643 8.643 8.419 0.224 19646 2901 1 8 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.312 0.185 19646 2902 1 8 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.063 -0.713 19646 2903 1 8 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.437 -0.286 19646 2904 1 8 . 1 1 17 17 ALA N N 17 124.507 124.507 121.473 3.034 19646 2905 1 8 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.090 0.030 19646 2906 1 8 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.107 -0.690 19646 2907 1 8 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.616 0.266 19646 2908 1 8 . 1 1 17 17 ALA H H 17 8.553 8.553 8.260 0.293 19646 2909 1 8 . 1 1 18 18 ASP N N 18 114.322 114.322 116.409 -2.087 19646 2910 1 8 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.671 -0.166 19646 2911 1 8 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.858 -0.204 19646 2912 1 8 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.876 -0.489 19646 2913 1 8 . 1 1 18 18 ASP H H 18 8.116 8.116 8.224 -0.108 19646 2914 1 8 . 1 1 19 19 ASN N N 19 115.834 115.834 114.758 1.076 19646 2915 1 8 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.448 0.208 19646 2916 1 8 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.861 -0.631 19646 2917 1 8 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.421 0.655 19646 2918 1 8 . 1 1 19 19 ASN H H 19 7.669 7.669 8.215 -0.546 19646 2919 1 8 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.533 -0.246 19646 2920 1 8 . 1 1 20 20 LEU CA C 20 55.807 55.807 54.718 1.089 19646 2921 1 8 . 1 1 20 20 LEU CB C 20 41.758 41.758 42.102 -0.344 19646 2922 1 8 . 1 1 21 21 ARG N N 21 117.867 117.867 119.997 -2.130 19646 2923 1 8 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.499 -0.196 19646 2924 1 8 . 1 1 21 21 ARG CA C 21 55.632 55.632 55.735 -0.103 19646 2925 1 8 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.806 -1.074 19646 2926 1 8 . 1 1 21 21 ARG H H 21 7.897 7.897 7.773 0.124 19646 2927 1 8 . 1 1 22 22 ALA N N 22 123.746 123.746 122.654 1.092 19646 2928 1 8 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.513 -0.298 19646 2929 1 8 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.103 1.158 19646 2930 1 8 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.157 1.309 19646 2931 1 8 . 1 1 22 22 ALA H H 22 7.345 7.345 8.261 -0.916 19646 2932 1 8 . 1 1 23 23 GLU N N 23 119.157 119.157 116.659 2.498 19646 2933 1 8 . 1 1 23 23 GLU HA H 23 4.542 4.542 3.979 0.563 19646 2934 1 8 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.681 -0.137 19646 2935 1 8 . 1 1 23 23 GLU H H 23 8.061 8.061 7.934 0.127 19646 2936 1 8 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.299 0.016 19646 2937 1 8 . 1 1 25 25 LEU CA C 25 55.313 55.313 55.081 0.232 19646 2938 1 8 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.151 0.000 19646 2939 1 8 . 1 1 26 26 GLU N N 26 121.770 121.770 121.638 0.132 19646 2940 1 8 . 1 1 26 26 GLU H H 26 8.165 8.165 8.182 -0.017 19646 2941 1 8 . 1 1 28 28 THR CB C 28 70.366 70.366 69.615 0.751 19646 2942 1 8 . 1 1 29 29 LYS N N 29 128.269 128.269 120.606 7.663 19646 2943 1 8 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.638 0.421 19646 2944 1 8 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.680 -0.806 19646 2945 1 8 . 1 1 29 29 LYS CB C 29 34.598 34.598 34.064 0.534 19646 2946 1 8 . 1 1 29 29 LYS H H 29 8.762 8.762 8.526 0.236 19646 2947 1 8 . 1 1 30 30 THR N N 30 116.019 116.019 112.597 3.422 19646 2948 1 8 . 1 1 30 30 THR HA H 30 5.450 5.450 5.202 0.248 19646 2949 1 8 . 1 1 30 30 THR CA C 30 58.958 58.958 60.214 -1.256 19646 2950 1 8 . 1 1 30 30 THR CB C 30 72.724 72.724 72.080 0.644 19646 2951 1 8 . 1 1 30 30 THR H H 30 9.410 9.410 8.104 1.306 19646 2952 1 8 . 1 1 31 31 CYS N N 31 115.821 115.821 121.778 -5.957 19646 2953 1 8 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.312 0.064 19646 2954 1 8 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.345 -3.865 19646 2955 1 8 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.024 10.292 19646 2956 1 8 . 1 1 31 31 CYS H H 31 8.587 8.587 8.952 -0.365 19646 2957 1 8 . 1 1 32 32 GLN N N 32 115.926 115.926 115.616 0.310 19646 2958 1 8 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.138 -0.011 19646 2959 1 8 . 1 1 32 32 GLN CA C 32 58.102 58.102 56.826 1.276 19646 2960 1 8 . 1 1 32 32 GLN CB C 32 29.341 29.341 29.470 -0.129 19646 2961 1 8 . 1 1 32 32 GLN H H 32 8.303 8.303 8.068 0.235 19646 2962 1 8 . 1 1 33 33 ASN N N 33 117.107 117.107 114.853 2.254 19646 2963 1 8 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.798 -0.038 19646 2964 1 8 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.812 -0.885 19646 2965 1 8 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.873 -0.548 19646 2966 1 8 . 1 1 33 33 ASN H H 33 7.925 7.925 7.613 0.312 19646 2967 1 8 . 1 1 34 34 TYR N N 34 120.190 120.190 122.352 -2.162 19646 2968 1 8 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.130 -0.245 19646 2969 1 8 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.518 2.261 19646 2970 1 8 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.630 0.448 19646 2971 1 8 . 1 1 34 34 TYR H H 34 7.310 7.310 8.377 -1.067 19646 2972 1 8 . 1 1 35 35 ASP N N 35 113.579 113.579 116.869 -3.290 19646 2973 1 8 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.653 -0.146 19646 2974 1 8 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.959 -0.477 19646 2975 1 8 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.555 -0.477 19646 2976 1 8 . 1 1 35 35 ASP H H 35 8.291 8.291 8.690 -0.399 19646 2977 1 8 . 1 1 36 36 LEU N N 36 120.878 120.878 120.353 0.525 19646 2978 1 8 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.606 -0.200 19646 2979 1 8 . 1 1 36 36 LEU CA C 36 53.959 53.959 52.778 1.181 19646 2980 1 8 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.199 -1.629 19646 2981 1 8 . 1 1 36 36 LEU H H 36 7.787 7.787 7.331 0.456 19646 2982 1 8 . 1 1 37 37 GLU N N 37 122.509 122.509 118.759 3.750 19646 2983 1 8 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.078 0.042 19646 2984 1 8 . 1 1 37 37 GLU CA C 37 56.295 56.295 57.427 -1.132 19646 2985 1 8 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.235 0.017 19646 2986 1 8 . 1 1 37 37 GLU H H 37 8.490 8.490 8.438 0.052 19646 2987 1 8 . 1 1 39 39 MET HA H 39 4.588 4.588 4.677 -0.089 19646 2988 1 8 . 1 1 39 39 MET CA C 39 54.180 54.180 56.307 -2.127 19646 2989 1 8 . 1 1 39 39 MET CB C 39 31.754 31.754 32.044 -0.290 19646 2990 1 8 . 1 1 40 40 SER N N 40 118.194 118.194 113.997 4.197 19646 2991 1 8 . 1 1 40 40 SER HA H 40 4.288 4.288 4.706 -0.418 19646 2992 1 8 . 1 1 40 40 SER CA C 40 58.207 58.207 57.866 0.341 19646 2993 1 8 . 1 1 40 40 SER CB C 40 63.324 63.324 65.544 -2.220 19646 2994 1 8 . 1 1 40 40 SER H H 40 8.374 8.374 7.613 0.761 19646 2995 1 8 . 1 1 41 41 MET HA H 41 4.677 4.677 4.592 0.085 19646 2996 1 8 . 1 1 41 41 MET CA C 41 54.482 54.482 56.309 -1.827 19646 2997 1 8 . 1 1 42 42 GLY N N 42 111.120 111.120 106.576 4.544 19646 2998 1 8 . 1 1 42 42 GLY CA C 42 45.423 45.423 43.865 1.558 19646 2999 1 8 . 1 1 42 42 GLY H H 42 8.035 8.035 8.085 -0.050 19646 3000 1 8 . 1 1 43 43 CYS N N 43 126.270 126.270 116.022 10.248 19646 3001 1 8 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.526 0.030 19646 3002 1 8 . 1 1 43 43 CYS CB C 43 38.600 38.600 27.368 11.232 19646 3003 1 8 . 1 1 43 43 CYS H H 43 8.463 8.463 8.454 0.009 19646 3004 1 8 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.143 0.075 19646 3005 1 8 . 1 1 44 44 VAL CA C 44 62.334 62.334 62.226 0.108 19646 3006 1 8 . 1 1 44 44 VAL CB C 44 34.050 34.050 32.845 1.205 19646 3007 1 8 . 1 1 45 45 SER N N 45 126.084 126.084 122.927 3.157 19646 3008 1 8 . 1 1 45 45 SER HA H 45 4.528 4.528 4.310 0.218 19646 3009 1 8 . 1 1 45 45 SER CA C 45 59.211 59.211 59.730 -0.519 19646 3010 1 8 . 1 1 45 45 SER CB C 45 64.191 64.191 62.745 1.446 19646 3011 1 8 . 1 1 45 45 SER H H 45 8.484 8.484 8.595 -0.111 19646 3012 1 8 . 1 1 46 46 GLY N N 46 107.758 107.758 111.482 -3.724 19646 3013 1 8 . 1 1 46 46 GLY CA C 46 45.758 45.758 44.814 0.944 19646 3014 1 8 . 1 1 46 46 GLY H H 46 8.516 8.516 8.073 0.443 19646 3015 1 8 . 1 1 47 47 CYS N N 47 120.532 120.532 121.291 -0.759 19646 3016 1 8 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.619 -0.392 19646 3017 1 8 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.132 -1.719 19646 3018 1 8 . 1 1 47 47 CYS CB C 47 41.276 41.276 26.497 14.779 19646 3019 1 8 . 1 1 47 47 CYS H H 47 8.554 8.554 8.580 -0.026 19646 3020 1 8 . 1 1 48 48 LEU N N 48 125.794 125.794 122.542 3.252 19646 3021 1 8 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.818 -0.132 19646 3022 1 8 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.878 0.896 19646 3023 1 8 . 1 1 48 48 LEU CB C 48 45.572 45.572 44.984 0.587 19646 3024 1 8 . 1 1 48 48 LEU H H 48 9.410 9.410 7.851 1.559 19646 3025 1 8 . 1 1 49 49 CYS N N 49 119.162 119.162 117.858 1.304 19646 3026 1 8 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.804 -0.282 19646 3027 1 8 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.055 -2.965 19646 3028 1 8 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.032 9.601 19646 3029 1 8 . 1 1 49 49 CYS H H 49 9.188 9.188 8.537 0.651 19646 3030 1 8 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.351 -0.415 19646 3031 1 8 . 1 1 53 53 MET N N 53 118.736 118.736 120.436 -1.700 19646 3032 1 8 . 1 1 53 53 MET HA H 53 5.043 5.043 5.344 -0.301 19646 3033 1 8 . 1 1 53 53 MET CA C 53 54.425 54.425 54.101 0.324 19646 3034 1 8 . 1 1 53 53 MET CB C 53 37.090 37.090 36.245 0.845 19646 3035 1 8 . 1 1 53 53 MET H H 53 8.297 8.297 7.469 0.828 19646 3036 1 8 . 1 1 54 54 VAL N N 54 113.319 113.319 117.321 -4.002 19646 3037 1 8 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.724 -0.148 19646 3038 1 8 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.660 -0.781 19646 3039 1 8 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.738 0.623 19646 3040 1 8 . 1 1 54 54 VAL H H 54 9.126 9.126 8.946 0.180 19646 3041 1 8 . 1 1 55 55 ARG N N 55 122.532 122.532 124.714 -2.182 19646 3042 1 8 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.543 0.437 19646 3043 1 8 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.383 -0.781 19646 3044 1 8 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.501 0.786 19646 3045 1 8 . 1 1 55 55 ARG H H 55 8.490 8.490 9.084 -0.594 19646 3046 1 8 . 1 1 56 56 HIS N N 56 126.203 126.203 125.162 1.041 19646 3047 1 8 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.885 -0.027 19646 3048 1 8 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.764 2.207 19646 3049 1 8 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.298 2.460 19646 3050 1 8 . 1 1 56 56 HIS H H 56 9.100 9.100 9.527 -0.427 19646 3051 1 8 . 1 1 57 57 GLU N N 57 125.530 125.530 128.254 -2.724 19646 3052 1 8 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.814 -0.251 19646 3053 1 8 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.474 0.202 19646 3054 1 8 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.360 -0.439 19646 3055 1 8 . 1 1 57 57 GLU H H 57 8.953 8.953 9.206 -0.253 19646 3056 1 8 . 1 1 58 58 ASN N N 58 114.182 114.182 108.936 5.246 19646 3057 1 8 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.313 0.094 19646 3058 1 8 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.237 -0.264 19646 3059 1 8 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.660 0.414 19646 3060 1 8 . 1 1 58 58 ASN H H 58 8.687 8.687 8.532 0.155 19646 3061 1 8 . 1 1 59 59 ARG N N 59 118.232 118.232 119.131 -0.899 19646 3062 1 8 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.663 0.087 19646 3063 1 8 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.755 -0.201 19646 3064 1 8 . 1 1 59 59 ARG CB C 59 33.324 33.324 34.098 -0.774 19646 3065 1 8 . 1 1 59 59 ARG H H 59 8.027 8.027 8.160 -0.133 19646 3066 1 8 . 1 1 60 60 CYS N N 60 117.965 117.965 122.173 -4.208 19646 3067 1 8 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.440 0.037 19646 3068 1 8 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.076 -4.096 19646 3069 1 8 . 1 1 60 60 CYS CB C 60 40.976 40.976 27.159 13.817 19646 3070 1 8 . 1 1 60 60 CYS H H 60 8.703 8.703 8.708 -0.005 19646 3071 1 8 . 1 1 61 61 VAL N N 61 119.418 119.418 120.703 -1.285 19646 3072 1 8 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.591 0.034 19646 3073 1 8 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.069 -0.073 19646 3074 1 8 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.734 0.628 19646 3075 1 8 . 1 1 61 61 VAL H H 61 9.671 9.671 8.663 1.008 19646 3076 1 8 . 1 1 62 62 ALA N N 62 125.768 125.768 124.733 1.035 19646 3077 1 8 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.632 -0.276 19646 3078 1 8 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.567 0.851 19646 3079 1 8 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.995 -1.377 19646 3080 1 8 . 1 1 62 62 ALA H H 62 8.552 8.552 8.216 0.336 19646 3081 1 8 . 1 1 63 63 LEU N N 63 123.359 123.359 122.983 0.376 19646 3082 1 8 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.744 0.038 19646 3083 1 8 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.576 -0.394 19646 3084 1 8 . 1 1 63 63 LEU CB C 63 42.411 42.411 40.951 1.460 19646 3085 1 8 . 1 1 63 63 LEU H H 63 7.979 7.979 8.311 -0.332 19646 3086 1 8 . 1 1 64 64 GLU N N 64 113.695 113.695 114.224 -0.529 19646 3087 1 8 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.974 0.051 19646 3088 1 8 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.562 -0.060 19646 3089 1 8 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.409 -0.142 19646 3090 1 8 . 1 1 64 64 GLU H H 64 8.950 8.950 8.789 0.161 19646 3091 1 8 . 1 1 65 65 ARG N N 65 118.469 118.469 117.179 1.290 19646 3092 1 8 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.386 -0.141 19646 3093 1 8 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.577 -1.023 19646 3094 1 8 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.912 -1.754 19646 3095 1 8 . 1 1 65 65 ARG H H 65 8.153 8.153 7.646 0.507 19646 3096 1 8 . 1 1 66 66 CYS N N 66 119.490 119.490 123.321 -3.831 19646 3097 1 8 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.362 -0.138 19646 3098 1 8 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.263 -2.138 19646 3099 1 8 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.217 10.981 19646 3100 1 8 . 1 1 66 66 CYS H H 66 7.601 7.601 7.819 -0.218 19646 3101 1 8 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.075 0.362 19646 3102 1 8 . 1 1 67 67 PRO CA C 67 62.458 62.458 63.194 -0.736 19646 3103 1 8 . 1 1 67 67 PRO CB C 67 33.668 33.668 31.798 1.870 19646 3104 1 8 . 1 1 68 68 CYS N N 68 112.961 112.961 118.562 -5.601 19646 3105 1 8 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.872 -0.544 19646 3106 1 8 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.448 -1.062 19646 3107 1 8 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.269 12.166 19646 3108 1 8 . 1 1 68 68 CYS H H 68 8.424 8.424 8.633 -0.209 19646 3109 1 8 . 1 1 69 69 PHE N N 69 118.787 118.787 118.961 -0.174 19646 3110 1 8 . 1 1 69 69 PHE HA H 69 5.831 5.831 5.845 -0.014 19646 3111 1 8 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.037 0.087 19646 3112 1 8 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.394 0.157 19646 3113 1 8 . 1 1 69 69 PHE H H 69 8.799 8.799 9.004 -0.205 19646 3114 1 8 . 1 1 70 70 HIS N N 70 123.887 123.887 123.974 -0.087 19646 3115 1 8 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.868 0.100 19646 3116 1 8 . 1 1 70 70 HIS CA C 70 57.755 57.755 56.265 1.490 19646 3117 1 8 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.114 1.714 19646 3118 1 8 . 1 1 70 70 HIS H H 70 9.441 9.441 9.804 -0.363 19646 3119 1 8 . 1 1 71 71 GLN HA H 71 3.733 3.733 4.040 -0.307 19646 3120 1 8 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.677 -0.165 19646 3121 1 8 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.442 -0.710 19646 3122 1 8 . 1 1 72 72 GLY N N 72 104.219 104.219 101.388 2.831 19646 3123 1 8 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.513 -0.027 19646 3124 1 8 . 1 1 72 72 GLY H H 72 8.665 8.665 8.653 0.012 19646 3125 1 8 . 1 1 73 73 LYS N N 73 122.208 122.208 122.060 0.148 19646 3126 1 8 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.533 0.137 19646 3127 1 8 . 1 1 73 73 LYS CA C 73 54.931 54.931 54.668 0.263 19646 3128 1 8 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.281 0.843 19646 3129 1 8 . 1 1 73 73 LYS H H 73 7.951 7.951 7.952 -0.001 19646 3130 1 8 . 1 1 74 74 GLU N N 74 122.599 122.599 122.917 -0.318 19646 3131 1 8 . 1 1 74 74 GLU HA H 74 4.322 4.322 4.640 -0.318 19646 3132 1 8 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.247 0.367 19646 3133 1 8 . 1 1 74 74 GLU CB C 74 31.797 31.797 30.698 1.099 19646 3134 1 8 . 1 1 74 74 GLU H H 74 8.216 8.216 8.481 -0.265 19646 3135 1 8 . 1 1 75 75 TYR N N 75 124.173 124.173 125.076 -0.903 19646 3136 1 8 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.732 -0.301 19646 3137 1 8 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.666 0.565 19646 3138 1 8 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.831 0.043 19646 3139 1 8 . 1 1 75 75 TYR H H 75 8.937 8.937 8.893 0.044 19646 3140 1 8 . 1 1 76 76 ALA N N 76 124.606 124.606 121.089 3.517 19646 3141 1 8 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.626 -0.269 19646 3142 1 8 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.669 0.264 19646 3143 1 8 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.113 -1.306 19646 3144 1 8 . 1 1 76 76 ALA H H 76 8.676 8.676 8.626 0.050 19646 3145 1 8 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.017 -0.163 19646 3146 1 8 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.622 0.262 19646 3147 1 8 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.323 -0.156 19646 3148 1 8 . 1 1 78 78 GLY N N 78 113.317 113.317 112.790 0.527 19646 3149 1 8 . 1 1 78 78 GLY CA C 78 44.966 44.966 45.072 -0.106 19646 3150 1 8 . 1 1 78 78 GLY H H 78 9.487 9.487 8.692 0.795 19646 3151 1 8 . 1 1 79 79 GLU N N 79 120.804 120.804 121.397 -0.593 19646 3152 1 8 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.486 -0.000 19646 3153 1 8 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.676 1.934 19646 3154 1 8 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.040 0.222 19646 3155 1 8 . 1 1 79 79 GLU H H 79 8.254 8.254 7.601 0.653 19646 3156 1 8 . 1 1 80 80 THR N N 80 110.916 110.916 117.104 -6.188 19646 3157 1 8 . 1 1 80 80 THR HA H 80 5.752 5.752 5.458 0.294 19646 3158 1 8 . 1 1 80 80 THR CA C 80 59.984 59.984 59.482 0.502 19646 3159 1 8 . 1 1 80 80 THR CB C 80 72.217 72.217 70.581 1.636 19646 3160 1 8 . 1 1 80 80 THR H H 80 8.132 8.132 8.322 -0.190 19646 3161 1 8 . 1 1 81 81 VAL N N 81 117.320 117.320 118.637 -1.317 19646 3162 1 8 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.467 -0.263 19646 3163 1 8 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.143 0.545 19646 3164 1 8 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.343 0.139 19646 3165 1 8 . 1 1 81 81 VAL H H 81 8.459 8.459 9.200 -0.741 19646 3166 1 8 . 1 1 82 82 LYS N N 82 123.511 123.511 124.274 -0.763 19646 3167 1 8 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.533 0.278 19646 3168 1 8 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.066 -0.211 19646 3169 1 8 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.095 0.202 19646 3170 1 8 . 1 1 82 82 LYS H H 82 8.017 8.017 8.320 -0.303 19646 3171 1 8 . 1 1 83 83 ILE N N 83 125.653 125.653 127.191 -1.538 19646 3172 1 8 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.228 -0.233 19646 3173 1 8 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.267 0.591 19646 3174 1 8 . 1 1 83 83 ILE CB C 83 38.347 38.347 39.093 -0.746 19646 3175 1 8 . 1 1 83 83 ILE H H 83 8.039 8.039 9.015 -0.976 19646 3176 1 8 . 1 1 84 84 GLY CA C 84 47.357 47.357 46.894 0.463 19646 3177 1 8 . 1 1 85 85 CYS N N 85 122.743 122.743 124.260 -1.517 19646 3178 1 8 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.706 0.223 19646 3179 1 8 . 1 1 85 85 CYS CA C 85 58.558 58.558 57.605 0.953 19646 3180 1 8 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.521 11.450 19646 3181 1 8 . 1 1 85 85 CYS H H 85 8.522 8.522 8.483 0.039 19646 3182 1 8 . 1 1 86 86 ASN N N 86 121.768 121.768 116.435 5.333 19646 3183 1 8 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.632 -0.709 19646 3184 1 8 . 1 1 86 86 ASN CA C 86 53.858 53.858 51.347 2.510 19646 3185 1 8 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.991 0.638 19646 3186 1 8 . 1 1 86 86 ASN H H 86 8.165 8.165 8.008 0.157 19646 3187 1 8 . 1 1 87 87 THR N N 87 115.576 115.576 115.185 0.391 19646 3188 1 8 . 1 1 87 87 THR HA H 87 4.613 4.613 5.063 -0.450 19646 3189 1 8 . 1 1 87 87 THR CA C 87 62.341 62.341 60.715 1.626 19646 3190 1 8 . 1 1 87 87 THR CB C 87 70.460 70.460 70.492 -0.032 19646 3191 1 8 . 1 1 87 87 THR H H 87 8.250 8.250 8.145 0.105 19646 3192 1 8 . 1 1 88 88 CYS N N 88 124.212 124.212 124.290 -0.078 19646 3193 1 8 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.422 0.122 19646 3194 1 8 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.823 -2.956 19646 3195 1 8 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.641 18.818 19646 3196 1 8 . 1 1 88 88 CYS H H 88 9.054 9.054 9.057 -0.003 19646 3197 1 8 . 1 1 89 89 VAL N N 89 122.162 122.162 123.640 -1.478 19646 3198 1 8 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.298 -0.252 19646 3199 1 8 . 1 1 89 89 VAL CA C 89 59.590 59.590 60.219 -0.629 19646 3200 1 8 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.314 -1.119 19646 3201 1 8 . 1 1 89 89 VAL H H 89 8.888 8.888 8.405 0.483 19646 3202 1 8 . 1 1 90 90 CYS N N 90 128.312 128.312 129.248 -0.936 19646 3203 1 8 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.916 0.254 19646 3204 1 8 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.561 -2.834 19646 3205 1 8 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.463 12.451 19646 3206 1 8 . 1 1 90 90 CYS H H 90 8.382 8.382 8.437 -0.055 19646 3207 1 8 . 1 1 91 91 ARG N N 91 132.067 132.067 129.476 2.591 19646 3208 1 8 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.549 -0.240 19646 3209 1 8 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.580 0.724 19646 3210 1 8 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.624 -0.741 19646 3211 1 8 . 1 1 91 91 ARG H H 91 9.051 9.051 9.095 -0.044 19646 3212 1 8 . 1 1 92 92 ASP N N 92 128.437 128.437 127.399 1.038 19646 3213 1 8 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.344 -0.140 19646 3214 1 8 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.347 0.398 19646 3215 1 8 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.018 0.124 19646 3216 1 8 . 1 1 92 92 ASP H H 92 9.328 9.328 9.090 0.238 19646 3217 1 8 . 1 1 93 93 ARG N N 93 108.225 108.225 109.801 -1.576 19646 3218 1 8 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.692 -0.418 19646 3219 1 8 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.866 0.535 19646 3220 1 8 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.200 0.362 19646 3221 1 8 . 1 1 93 93 ARG H H 93 8.607 8.607 8.561 0.046 19646 3222 1 8 . 1 1 94 94 LYS N N 94 121.587 121.587 117.251 4.336 19646 3223 1 8 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.549 -0.025 19646 3224 1 8 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.413 -0.538 19646 3225 1 8 . 1 1 94 94 LYS CB C 94 36.106 36.106 36.326 -0.220 19646 3226 1 8 . 1 1 94 94 LYS H H 94 7.712 7.712 7.298 0.414 19646 3227 1 8 . 1 1 95 95 TRP N N 95 120.035 120.035 120.720 -0.685 19646 3228 1 8 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.076 -0.264 19646 3229 1 8 . 1 1 95 95 TRP CA C 95 55.886 55.886 56.980 -1.093 19646 3230 1 8 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.779 -0.522 19646 3231 1 8 . 1 1 95 95 TRP H H 95 8.366 8.366 8.627 -0.261 19646 3232 1 8 . 1 1 96 96 ASN N N 96 125.356 125.356 122.853 2.503 19646 3233 1 8 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.052 0.016 19646 3234 1 8 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.610 0.222 19646 3235 1 8 . 1 1 96 96 ASN CB C 96 39.532 39.532 40.521 -0.989 19646 3236 1 8 . 1 1 96 96 ASN H H 96 9.268 9.268 8.967 0.301 19646 3237 1 8 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.148 0.564 19646 3238 1 8 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.856 -3.048 19646 3239 1 8 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.051 19.852 19646 3240 1 8 . 1 1 98 98 THR N N 98 112.700 112.700 120.811 -8.111 19646 3241 1 8 . 1 1 98 98 THR HA H 98 4.183 4.183 3.861 0.322 19646 3242 1 8 . 1 1 98 98 THR CA C 98 62.852 62.852 65.078 -2.226 19646 3243 1 8 . 1 1 98 98 THR CB C 98 70.176 70.176 68.728 1.448 19646 3244 1 8 . 1 1 98 98 THR H H 98 8.221 8.221 8.966 -0.745 19646 3245 1 8 . 1 1 99 99 ASP N N 99 120.286 120.286 113.958 6.328 19646 3246 1 8 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.383 0.266 19646 3247 1 8 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.473 -2.766 19646 3248 1 8 . 1 1 99 99 ASP CB C 99 40.809 40.809 38.733 2.076 19646 3249 1 8 . 1 1 99 99 ASP H H 99 8.038 8.038 8.726 -0.688 19646 3250 1 8 . 1 1 100 100 HIS N N 100 120.257 120.257 114.485 5.772 19646 3251 1 8 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.653 0.002 19646 3252 1 8 . 1 1 100 100 HIS CA C 100 55.554 55.554 54.277 1.277 19646 3253 1 8 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.984 -0.109 19646 3254 1 8 . 1 1 100 100 HIS H H 100 8.654 8.654 7.639 1.015 19646 3255 1 8 . 1 1 101 101 VAL N N 101 123.478 123.478 120.685 2.793 19646 3256 1 8 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.974 0.008 19646 3257 1 8 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.478 0.451 19646 3258 1 8 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.600 -0.757 19646 3259 1 8 . 1 1 101 101 VAL H H 101 8.687 8.687 8.518 0.169 19646 3260 1 8 . 1 1 102 102 CYS N N 102 125.981 125.981 124.495 1.486 19646 3261 1 8 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.183 0.661 19646 3262 1 8 . 1 1 102 102 CYS CA C 102 52.964 52.964 59.214 -6.250 19646 3263 1 8 . 1 1 102 102 CYS CB C 102 37.591 37.591 27.247 10.344 19646 3264 1 8 . 1 1 102 102 CYS H H 102 8.700 8.700 8.692 0.008 19646 3265 1 9 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.218 0.096 19646 3266 1 9 . 1 1 2 2 ALA CA C 2 52.571 52.571 53.656 -1.085 19646 3267 1 9 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.441 -0.126 19646 3268 1 9 . 1 1 3 3 MET HA H 3 4.438 4.438 4.595 -0.157 19646 3269 1 9 . 1 1 3 3 MET CA C 3 55.752 55.752 55.157 0.595 19646 3270 1 9 . 1 1 3 3 MET CB C 3 32.785 32.785 34.110 -1.325 19646 3271 1 9 . 1 1 6 6 CYS N N 6 123.547 123.547 123.548 -0.001 19646 3272 1 9 . 1 1 6 6 CYS H H 6 8.184 8.184 8.264 -0.080 19646 3273 1 9 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.639 -0.074 19646 3274 1 9 . 1 1 8 8 PRO CA C 8 62.078 62.078 61.462 0.616 19646 3275 1 9 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.139 -0.503 19646 3276 1 9 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.397 0.167 19646 3277 1 9 . 1 1 9 9 PRO CA C 9 64.007 64.007 63.607 0.400 19646 3278 1 9 . 1 1 9 9 PRO CB C 9 33.632 33.632 30.958 2.674 19646 3279 1 9 . 1 1 10 10 MET N N 10 123.176 123.176 121.431 1.745 19646 3280 1 9 . 1 1 10 10 MET HA H 10 4.346 4.346 4.656 -0.310 19646 3281 1 9 . 1 1 10 10 MET CA C 10 57.932 57.932 53.954 3.978 19646 3282 1 9 . 1 1 10 10 MET CB C 10 33.859 33.859 33.018 0.841 19646 3283 1 9 . 1 1 10 10 MET H H 10 8.759 8.759 8.077 0.682 19646 3284 1 9 . 1 1 11 11 VAL N N 11 116.266 116.266 116.630 -0.364 19646 3285 1 9 . 1 1 11 11 VAL HA H 11 4.301 4.301 3.635 0.666 19646 3286 1 9 . 1 1 11 11 VAL CA C 11 59.732 59.732 63.348 -3.616 19646 3287 1 9 . 1 1 11 11 VAL CB C 11 35.145 35.145 30.988 4.157 19646 3288 1 9 . 1 1 11 11 VAL H H 11 8.855 8.855 7.700 1.155 19646 3289 1 9 . 1 1 12 12 LYS N N 12 125.383 125.383 125.062 0.321 19646 3290 1 9 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.613 -0.242 19646 3291 1 9 . 1 1 12 12 LYS CA C 12 56.715 56.715 56.023 0.692 19646 3292 1 9 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.014 0.156 19646 3293 1 9 . 1 1 12 12 LYS H H 12 8.448 8.448 8.134 0.314 19646 3294 1 9 . 1 1 13 13 LEU N N 13 132.136 132.136 122.615 9.521 19646 3295 1 9 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.927 -0.378 19646 3296 1 9 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.244 -0.132 19646 3297 1 9 . 1 1 13 13 LEU CB C 13 43.288 43.288 44.777 -1.489 19646 3298 1 9 . 1 1 13 13 LEU H H 13 9.145 9.145 8.938 0.207 19646 3299 1 9 . 1 1 14 14 VAL N N 14 127.590 127.590 116.753 10.837 19646 3300 1 9 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.532 -0.383 19646 3301 1 9 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.311 1.821 19646 3302 1 9 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.492 -2.127 19646 3303 1 9 . 1 1 14 14 VAL H H 14 8.578 8.578 7.850 0.728 19646 3304 1 9 . 1 1 15 15 CYS N N 15 129.201 129.201 122.409 6.792 19646 3305 1 9 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.600 -0.309 19646 3306 1 9 . 1 1 15 15 CYS CA C 15 56.014 56.014 58.287 -2.273 19646 3307 1 9 . 1 1 15 15 CYS CB C 15 40.082 40.082 25.121 14.961 19646 3308 1 9 . 1 1 15 15 CYS H H 15 8.643 8.643 8.636 0.007 19646 3309 1 9 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.272 0.225 19646 3310 1 9 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.145 -0.795 19646 3311 1 9 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.376 -0.225 19646 3312 1 9 . 1 1 17 17 ALA N N 17 124.507 124.507 121.198 3.309 19646 3313 1 9 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.081 0.039 19646 3314 1 9 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.144 -0.727 19646 3315 1 9 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.629 0.253 19646 3316 1 9 . 1 1 17 17 ALA H H 17 8.553 8.553 8.258 0.295 19646 3317 1 9 . 1 1 18 18 ASP N N 18 114.322 114.322 116.231 -1.909 19646 3318 1 9 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.685 -0.180 19646 3319 1 9 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.759 -0.105 19646 3320 1 9 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.929 -0.542 19646 3321 1 9 . 1 1 18 18 ASP H H 18 8.116 8.116 8.204 -0.088 19646 3322 1 9 . 1 1 19 19 ASN N N 19 115.834 115.834 115.038 0.796 19646 3323 1 9 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.558 0.098 19646 3324 1 9 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.717 -0.487 19646 3325 1 9 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.427 0.649 19646 3326 1 9 . 1 1 19 19 ASN H H 19 7.669 7.669 8.166 -0.497 19646 3327 1 9 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.739 -0.452 19646 3328 1 9 . 1 1 20 20 LEU CA C 20 55.807 55.807 55.364 0.443 19646 3329 1 9 . 1 1 20 20 LEU CB C 20 41.758 41.758 42.326 -0.568 19646 3330 1 9 . 1 1 21 21 ARG N N 21 117.867 117.867 119.951 -2.084 19646 3331 1 9 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.421 -0.118 19646 3332 1 9 . 1 1 21 21 ARG CA C 21 55.632 55.632 55.539 0.092 19646 3333 1 9 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.693 -0.961 19646 3334 1 9 . 1 1 21 21 ARG H H 21 7.897 7.897 8.099 -0.202 19646 3335 1 9 . 1 1 22 22 ALA N N 22 123.746 123.746 123.755 -0.009 19646 3336 1 9 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.412 -0.197 19646 3337 1 9 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.801 0.460 19646 3338 1 9 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.465 1.001 19646 3339 1 9 . 1 1 22 22 ALA H H 22 7.345 7.345 8.088 -0.743 19646 3340 1 9 . 1 1 23 23 GLU N N 23 119.157 119.157 122.715 -3.558 19646 3341 1 9 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.329 0.213 19646 3342 1 9 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.306 0.237 19646 3343 1 9 . 1 1 23 23 GLU H H 23 8.061 8.061 8.827 -0.766 19646 3344 1 9 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.214 0.101 19646 3345 1 9 . 1 1 25 25 LEU CA C 25 55.313 55.313 54.880 0.433 19646 3346 1 9 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.448 -0.296 19646 3347 1 9 . 1 1 26 26 GLU N N 26 121.770 121.770 122.501 -0.731 19646 3348 1 9 . 1 1 26 26 GLU H H 26 8.165 8.165 8.324 -0.159 19646 3349 1 9 . 1 1 28 28 THR CB C 28 70.366 70.366 69.145 1.221 19646 3350 1 9 . 1 1 29 29 LYS N N 29 128.269 128.269 118.605 9.664 19646 3351 1 9 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.820 0.239 19646 3352 1 9 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.378 -0.504 19646 3353 1 9 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.978 0.620 19646 3354 1 9 . 1 1 29 29 LYS H H 29 8.762 8.762 7.701 1.061 19646 3355 1 9 . 1 1 30 30 THR N N 30 116.019 116.019 116.242 -0.223 19646 3356 1 9 . 1 1 30 30 THR HA H 30 5.450 5.450 4.973 0.477 19646 3357 1 9 . 1 1 30 30 THR CA C 30 58.958 58.958 60.118 -1.160 19646 3358 1 9 . 1 1 30 30 THR CB C 30 72.724 72.724 71.521 1.203 19646 3359 1 9 . 1 1 30 30 THR H H 30 9.410 9.410 9.676 -0.266 19646 3360 1 9 . 1 1 31 31 CYS N N 31 115.821 115.821 122.687 -6.866 19646 3361 1 9 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.038 0.338 19646 3362 1 9 . 1 1 31 31 CYS CA C 31 57.480 57.480 62.802 -5.322 19646 3363 1 9 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.371 9.945 19646 3364 1 9 . 1 1 31 31 CYS H H 31 8.587 8.587 9.260 -0.673 19646 3365 1 9 . 1 1 32 32 GLN N N 32 115.926 115.926 118.250 -2.324 19646 3366 1 9 . 1 1 32 32 GLN HA H 32 4.127 4.127 3.951 0.176 19646 3367 1 9 . 1 1 32 32 GLN CA C 32 58.102 58.102 58.236 -0.134 19646 3368 1 9 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.637 0.704 19646 3369 1 9 . 1 1 32 32 GLN H H 32 8.303 8.303 8.034 0.269 19646 3370 1 9 . 1 1 33 33 ASN N N 33 117.107 117.107 115.192 1.915 19646 3371 1 9 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.786 -0.026 19646 3372 1 9 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.791 -0.865 19646 3373 1 9 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.441 -0.116 19646 3374 1 9 . 1 1 33 33 ASN H H 33 7.925 7.925 8.010 -0.085 19646 3375 1 9 . 1 1 34 34 TYR N N 34 120.190 120.190 122.574 -2.384 19646 3376 1 9 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.120 -0.235 19646 3377 1 9 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.674 2.105 19646 3378 1 9 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.668 0.410 19646 3379 1 9 . 1 1 34 34 TYR H H 34 7.310 7.310 8.561 -1.251 19646 3380 1 9 . 1 1 35 35 ASP N N 35 113.579 113.579 115.411 -1.832 19646 3381 1 9 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.528 -0.021 19646 3382 1 9 . 1 1 35 35 ASP CA C 35 54.482 54.482 53.722 0.760 19646 3383 1 9 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.620 -0.542 19646 3384 1 9 . 1 1 35 35 ASP H H 35 8.291 8.291 8.525 -0.234 19646 3385 1 9 . 1 1 36 36 LEU N N 36 120.878 120.878 120.073 0.805 19646 3386 1 9 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.540 -0.134 19646 3387 1 9 . 1 1 36 36 LEU CA C 36 53.959 53.959 53.938 0.021 19646 3388 1 9 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.544 -1.975 19646 3389 1 9 . 1 1 36 36 LEU H H 36 7.787 7.787 7.382 0.405 19646 3390 1 9 . 1 1 37 37 GLU N N 37 122.509 122.509 123.600 -1.091 19646 3391 1 9 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.235 -0.115 19646 3392 1 9 . 1 1 37 37 GLU CA C 37 56.295 56.295 57.149 -0.854 19646 3393 1 9 . 1 1 37 37 GLU CB C 37 30.252 30.252 30.107 0.145 19646 3394 1 9 . 1 1 37 37 GLU H H 37 8.490 8.490 8.457 0.033 19646 3395 1 9 . 1 1 39 39 MET HA H 39 4.588 4.588 4.633 -0.045 19646 3396 1 9 . 1 1 39 39 MET CA C 39 54.180 54.180 56.307 -2.127 19646 3397 1 9 . 1 1 39 39 MET CB C 39 31.754 31.754 33.068 -1.314 19646 3398 1 9 . 1 1 40 40 SER N N 40 118.194 118.194 118.367 -0.173 19646 3399 1 9 . 1 1 40 40 SER HA H 40 4.288 4.288 4.544 -0.256 19646 3400 1 9 . 1 1 40 40 SER CA C 40 58.207 58.207 58.341 -0.134 19646 3401 1 9 . 1 1 40 40 SER CB C 40 63.324 63.324 63.585 -0.261 19646 3402 1 9 . 1 1 40 40 SER H H 40 8.374 8.374 8.495 -0.121 19646 3403 1 9 . 1 1 41 41 MET HA H 41 4.677 4.677 4.640 0.037 19646 3404 1 9 . 1 1 41 41 MET CA C 41 54.482 54.482 55.648 -1.166 19646 3405 1 9 . 1 1 42 42 GLY N N 42 111.120 111.120 110.119 1.001 19646 3406 1 9 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.712 0.711 19646 3407 1 9 . 1 1 42 42 GLY H H 42 8.035 8.035 8.221 -0.186 19646 3408 1 9 . 1 1 43 43 CYS N N 43 126.270 126.270 122.911 3.359 19646 3409 1 9 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.397 0.159 19646 3410 1 9 . 1 1 43 43 CYS CB C 43 38.600 38.600 25.657 12.943 19646 3411 1 9 . 1 1 43 43 CYS H H 43 8.463 8.463 8.293 0.170 19646 3412 1 9 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.270 -0.052 19646 3413 1 9 . 1 1 44 44 VAL CA C 44 62.334 62.334 61.775 0.559 19646 3414 1 9 . 1 1 44 44 VAL CB C 44 34.050 34.050 35.563 -1.513 19646 3415 1 9 . 1 1 45 45 SER N N 45 126.084 126.084 122.474 3.610 19646 3416 1 9 . 1 1 45 45 SER HA H 45 4.528 4.528 4.944 -0.416 19646 3417 1 9 . 1 1 45 45 SER CA C 45 59.211 59.211 58.550 0.661 19646 3418 1 9 . 1 1 45 45 SER CB C 45 64.191 64.191 63.814 0.377 19646 3419 1 9 . 1 1 45 45 SER H H 45 8.484 8.484 8.600 -0.116 19646 3420 1 9 . 1 1 46 46 GLY N N 46 107.758 107.758 112.130 -4.372 19646 3421 1 9 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.383 0.376 19646 3422 1 9 . 1 1 46 46 GLY H H 46 8.516 8.516 8.239 0.277 19646 3423 1 9 . 1 1 47 47 CYS N N 47 120.532 120.532 120.446 0.086 19646 3424 1 9 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.732 -0.505 19646 3425 1 9 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.650 -2.237 19646 3426 1 9 . 1 1 47 47 CYS CB C 47 41.276 41.276 28.023 13.253 19646 3427 1 9 . 1 1 47 47 CYS H H 47 8.554 8.554 8.549 0.005 19646 3428 1 9 . 1 1 48 48 LEU N N 48 125.794 125.794 121.425 4.369 19646 3429 1 9 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.936 -0.250 19646 3430 1 9 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.728 1.046 19646 3431 1 9 . 1 1 48 48 LEU CB C 48 45.572 45.572 44.566 1.006 19646 3432 1 9 . 1 1 48 48 LEU H H 48 9.410 9.410 8.552 0.858 19646 3433 1 9 . 1 1 49 49 CYS N N 49 119.162 119.162 119.292 -0.130 19646 3434 1 9 . 1 1 49 49 CYS HA H 49 4.522 4.522 5.169 -0.647 19646 3435 1 9 . 1 1 49 49 CYS CA C 49 54.090 54.090 55.769 -1.679 19646 3436 1 9 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.937 8.696 19646 3437 1 9 . 1 1 49 49 CYS H H 49 9.188 9.188 8.627 0.561 19646 3438 1 9 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.784 -0.848 19646 3439 1 9 . 1 1 53 53 MET N N 53 118.736 118.736 120.058 -1.322 19646 3440 1 9 . 1 1 53 53 MET HA H 53 5.043 5.043 5.464 -0.421 19646 3441 1 9 . 1 1 53 53 MET CA C 53 54.425 54.425 52.923 1.502 19646 3442 1 9 . 1 1 53 53 MET CB C 53 37.090 37.090 35.280 1.810 19646 3443 1 9 . 1 1 53 53 MET H H 53 8.297 8.297 7.395 0.902 19646 3444 1 9 . 1 1 54 54 VAL N N 54 113.319 113.319 113.207 0.112 19646 3445 1 9 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.791 -0.215 19646 3446 1 9 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.113 -0.234 19646 3447 1 9 . 1 1 54 54 VAL CB C 54 35.361 35.361 35.411 -0.050 19646 3448 1 9 . 1 1 54 54 VAL H H 54 9.126 9.126 9.011 0.115 19646 3449 1 9 . 1 1 55 55 ARG N N 55 122.532 122.532 125.461 -2.929 19646 3450 1 9 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.556 0.424 19646 3451 1 9 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.268 -0.666 19646 3452 1 9 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.584 0.703 19646 3453 1 9 . 1 1 55 55 ARG H H 55 8.490 8.490 8.294 0.196 19646 3454 1 9 . 1 1 56 56 HIS N N 56 126.203 126.203 126.135 0.068 19646 3455 1 9 . 1 1 56 56 HIS HA H 56 4.858 4.858 5.000 -0.142 19646 3456 1 9 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.688 2.283 19646 3457 1 9 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.707 2.051 19646 3458 1 9 . 1 1 56 56 HIS H H 56 9.100 9.100 9.540 -0.440 19646 3459 1 9 . 1 1 57 57 GLU N N 57 125.530 125.530 128.592 -3.062 19646 3460 1 9 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.884 -0.321 19646 3461 1 9 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.019 0.657 19646 3462 1 9 . 1 1 57 57 GLU CB C 57 26.921 26.921 28.300 -1.379 19646 3463 1 9 . 1 1 57 57 GLU H H 57 8.953 8.953 9.304 -0.351 19646 3464 1 9 . 1 1 58 58 ASN N N 58 114.182 114.182 108.522 5.660 19646 3465 1 9 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.326 0.081 19646 3466 1 9 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.492 -0.519 19646 3467 1 9 . 1 1 58 58 ASN CB C 58 38.074 38.074 36.888 1.186 19646 3468 1 9 . 1 1 58 58 ASN H H 58 8.687 8.687 8.563 0.124 19646 3469 1 9 . 1 1 59 59 ARG N N 59 118.232 118.232 118.307 -0.075 19646 3470 1 9 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.708 0.042 19646 3471 1 9 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.737 -0.183 19646 3472 1 9 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.690 -0.366 19646 3473 1 9 . 1 1 59 59 ARG H H 59 8.027 8.027 8.018 0.009 19646 3474 1 9 . 1 1 60 60 CYS N N 60 117.965 117.965 122.631 -4.666 19646 3475 1 9 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.487 -0.010 19646 3476 1 9 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.013 -4.033 19646 3477 1 9 . 1 1 60 60 CYS CB C 60 40.976 40.976 27.120 13.856 19646 3478 1 9 . 1 1 60 60 CYS H H 60 8.703 8.703 8.773 -0.070 19646 3479 1 9 . 1 1 61 61 VAL N N 61 119.418 119.418 121.671 -2.253 19646 3480 1 9 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.573 0.052 19646 3481 1 9 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.232 -0.236 19646 3482 1 9 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.426 0.936 19646 3483 1 9 . 1 1 61 61 VAL H H 61 9.671 9.671 8.977 0.694 19646 3484 1 9 . 1 1 62 62 ALA N N 62 125.768 125.768 123.133 2.635 19646 3485 1 9 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.760 -0.404 19646 3486 1 9 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.810 0.608 19646 3487 1 9 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.754 -1.136 19646 3488 1 9 . 1 1 62 62 ALA H H 62 8.552 8.552 8.377 0.175 19646 3489 1 9 . 1 1 63 63 LEU N N 63 123.359 123.359 124.645 -1.286 19646 3490 1 9 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.753 0.029 19646 3491 1 9 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.301 -0.119 19646 3492 1 9 . 1 1 63 63 LEU CB C 63 42.411 42.411 41.840 0.570 19646 3493 1 9 . 1 1 63 63 LEU H H 63 7.979 7.979 8.128 -0.149 19646 3494 1 9 . 1 1 64 64 GLU N N 64 113.695 113.695 116.085 -2.390 19646 3495 1 9 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.876 0.149 19646 3496 1 9 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.899 -0.397 19646 3497 1 9 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.730 -0.463 19646 3498 1 9 . 1 1 64 64 GLU H H 64 8.950 8.950 8.750 0.200 19646 3499 1 9 . 1 1 65 65 ARG N N 65 118.469 118.469 118.283 0.186 19646 3500 1 9 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.330 -0.085 19646 3501 1 9 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.299 -0.745 19646 3502 1 9 . 1 1 65 65 ARG CB C 65 29.158 29.158 31.018 -1.860 19646 3503 1 9 . 1 1 65 65 ARG H H 65 8.153 8.153 7.692 0.461 19646 3504 1 9 . 1 1 66 66 CYS N N 66 119.490 119.490 122.717 -3.227 19646 3505 1 9 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.347 -0.123 19646 3506 1 9 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.300 -2.175 19646 3507 1 9 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.196 11.002 19646 3508 1 9 . 1 1 66 66 CYS H H 66 7.601 7.601 8.050 -0.449 19646 3509 1 9 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.225 0.212 19646 3510 1 9 . 1 1 67 67 PRO CA C 67 62.458 62.458 63.104 -0.646 19646 3511 1 9 . 1 1 67 67 PRO CB C 67 33.668 33.668 31.768 1.900 19646 3512 1 9 . 1 1 68 68 CYS N N 68 112.961 112.961 118.145 -5.184 19646 3513 1 9 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.886 -0.558 19646 3514 1 9 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.134 -0.748 19646 3515 1 9 . 1 1 68 68 CYS CB C 68 42.435 42.435 29.732 12.703 19646 3516 1 9 . 1 1 68 68 CYS H H 68 8.424 8.424 8.569 -0.145 19646 3517 1 9 . 1 1 69 69 PHE N N 69 118.787 118.787 119.151 -0.364 19646 3518 1 9 . 1 1 69 69 PHE HA H 69 5.831 5.831 5.859 -0.028 19646 3519 1 9 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.147 -0.023 19646 3520 1 9 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.145 0.406 19646 3521 1 9 . 1 1 69 69 PHE H H 69 8.799 8.799 8.986 -0.187 19646 3522 1 9 . 1 1 70 70 HIS N N 70 123.887 123.887 124.564 -0.677 19646 3523 1 9 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.883 0.085 19646 3524 1 9 . 1 1 70 70 HIS CA C 70 57.755 57.755 56.294 1.462 19646 3525 1 9 . 1 1 70 70 HIS CB C 70 33.828 33.828 32.383 1.445 19646 3526 1 9 . 1 1 70 70 HIS H H 70 9.441 9.441 9.722 -0.281 19646 3527 1 9 . 1 1 71 71 GLN HA H 71 3.733 3.733 4.103 -0.370 19646 3528 1 9 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.758 -0.246 19646 3529 1 9 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.081 -0.349 19646 3530 1 9 . 1 1 72 72 GLY N N 72 104.219 104.219 103.527 0.692 19646 3531 1 9 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.138 0.348 19646 3532 1 9 . 1 1 72 72 GLY H H 72 8.665 8.665 8.596 0.069 19646 3533 1 9 . 1 1 73 73 LYS N N 73 122.208 122.208 121.533 0.675 19646 3534 1 9 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.547 0.123 19646 3535 1 9 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.108 -0.177 19646 3536 1 9 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.421 0.703 19646 3537 1 9 . 1 1 73 73 LYS H H 73 7.951 7.951 8.112 -0.161 19646 3538 1 9 . 1 1 74 74 GLU N N 74 122.599 122.599 120.334 2.265 19646 3539 1 9 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.028 -0.706 19646 3540 1 9 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.129 0.485 19646 3541 1 9 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.323 0.474 19646 3542 1 9 . 1 1 74 74 GLU H H 74 8.216 8.216 8.349 -0.133 19646 3543 1 9 . 1 1 75 75 TYR N N 75 124.173 124.173 121.832 2.341 19646 3544 1 9 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.916 -0.485 19646 3545 1 9 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.497 0.734 19646 3546 1 9 . 1 1 75 75 TYR CB C 75 41.874 41.874 42.401 -0.527 19646 3547 1 9 . 1 1 75 75 TYR H H 75 8.937 8.937 8.740 0.197 19646 3548 1 9 . 1 1 76 76 ALA N N 76 124.606 124.606 120.960 3.646 19646 3549 1 9 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.821 -0.464 19646 3550 1 9 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.361 0.572 19646 3551 1 9 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.181 -1.375 19646 3552 1 9 . 1 1 76 76 ALA H H 76 8.676 8.676 9.875 -1.199 19646 3553 1 9 . 1 1 77 77 PRO HA H 77 3.854 3.854 4.075 -0.221 19646 3554 1 9 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.572 0.312 19646 3555 1 9 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.220 -0.053 19646 3556 1 9 . 1 1 78 78 GLY N N 78 113.317 113.317 113.878 -0.561 19646 3557 1 9 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.861 0.105 19646 3558 1 9 . 1 1 78 78 GLY H H 78 9.487 9.487 8.940 0.547 19646 3559 1 9 . 1 1 79 79 GLU N N 79 120.804 120.804 121.469 -0.665 19646 3560 1 9 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.459 0.027 19646 3561 1 9 . 1 1 79 79 GLU CA C 79 57.610 57.610 56.329 1.281 19646 3562 1 9 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.322 -0.061 19646 3563 1 9 . 1 1 79 79 GLU H H 79 8.254 8.254 7.655 0.599 19646 3564 1 9 . 1 1 80 80 THR N N 80 110.916 110.916 115.954 -5.038 19646 3565 1 9 . 1 1 80 80 THR HA H 80 5.752 5.752 5.583 0.169 19646 3566 1 9 . 1 1 80 80 THR CA C 80 59.984 59.984 59.760 0.224 19646 3567 1 9 . 1 1 80 80 THR CB C 80 72.217 72.217 70.639 1.578 19646 3568 1 9 . 1 1 80 80 THR H H 80 8.132 8.132 8.328 -0.196 19646 3569 1 9 . 1 1 81 81 VAL N N 81 117.320 117.320 117.418 -0.098 19646 3570 1 9 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.524 -0.320 19646 3571 1 9 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.675 0.013 19646 3572 1 9 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.513 -0.031 19646 3573 1 9 . 1 1 81 81 VAL H H 81 8.459 8.459 9.128 -0.669 19646 3574 1 9 . 1 1 82 82 LYS N N 82 123.511 123.511 123.909 -0.398 19646 3575 1 9 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.515 0.296 19646 3576 1 9 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.449 -0.594 19646 3577 1 9 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.817 -0.520 19646 3578 1 9 . 1 1 82 82 LYS H H 82 8.017 8.017 8.360 -0.343 19646 3579 1 9 . 1 1 83 83 ILE N N 83 125.653 125.653 124.644 1.009 19646 3580 1 9 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.163 -0.168 19646 3581 1 9 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.737 0.121 19646 3582 1 9 . 1 1 83 83 ILE CB C 83 38.347 38.347 38.701 -0.354 19646 3583 1 9 . 1 1 83 83 ILE H H 83 8.039 8.039 9.202 -1.163 19646 3584 1 9 . 1 1 84 84 GLY CA C 84 47.357 47.357 45.216 2.141 19646 3585 1 9 . 1 1 85 85 CYS N N 85 122.743 122.743 118.020 4.723 19646 3586 1 9 . 1 1 85 85 CYS HA H 85 4.929 4.929 3.951 0.978 19646 3587 1 9 . 1 1 85 85 CYS CA C 85 58.558 58.558 59.736 -1.177 19646 3588 1 9 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.260 11.711 19646 3589 1 9 . 1 1 85 85 CYS H H 85 8.522 8.522 8.664 -0.142 19646 3590 1 9 . 1 1 86 86 ASN N N 86 121.768 121.768 119.609 2.159 19646 3591 1 9 . 1 1 86 86 ASN HA H 86 4.923 4.923 4.829 0.094 19646 3592 1 9 . 1 1 86 86 ASN CA C 86 53.858 53.858 53.355 0.503 19646 3593 1 9 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.845 0.784 19646 3594 1 9 . 1 1 86 86 ASN H H 86 8.165 8.165 8.259 -0.094 19646 3595 1 9 . 1 1 87 87 THR N N 87 115.576 115.576 118.644 -3.068 19646 3596 1 9 . 1 1 87 87 THR HA H 87 4.613 4.613 5.182 -0.569 19646 3597 1 9 . 1 1 87 87 THR CA C 87 62.341 62.341 61.402 0.939 19646 3598 1 9 . 1 1 87 87 THR CB C 87 70.460 70.460 71.177 -0.717 19646 3599 1 9 . 1 1 87 87 THR H H 87 8.250 8.250 8.252 -0.002 19646 3600 1 9 . 1 1 88 88 CYS N N 88 124.212 124.212 123.052 1.160 19646 3601 1 9 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.542 0.002 19646 3602 1 9 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.142 -2.275 19646 3603 1 9 . 1 1 88 88 CYS CB C 88 50.459 50.459 32.158 18.301 19646 3604 1 9 . 1 1 88 88 CYS H H 88 9.054 9.054 9.108 -0.054 19646 3605 1 9 . 1 1 89 89 VAL N N 89 122.162 122.162 119.595 2.567 19646 3606 1 9 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.339 -0.293 19646 3607 1 9 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.550 0.040 19646 3608 1 9 . 1 1 89 89 VAL CB C 89 35.195 35.195 35.843 -0.648 19646 3609 1 9 . 1 1 89 89 VAL H H 89 8.888 8.888 8.457 0.431 19646 3610 1 9 . 1 1 90 90 CYS N N 90 128.312 128.312 128.398 -0.086 19646 3611 1 9 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.878 0.292 19646 3612 1 9 . 1 1 90 90 CYS CA C 90 54.727 54.727 57.733 -3.006 19646 3613 1 9 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.666 12.249 19646 3614 1 9 . 1 1 90 90 CYS H H 90 8.382 8.382 8.557 -0.175 19646 3615 1 9 . 1 1 91 91 ARG N N 91 132.067 132.067 129.384 2.683 19646 3616 1 9 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.562 -0.253 19646 3617 1 9 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.706 0.598 19646 3618 1 9 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.858 -0.975 19646 3619 1 9 . 1 1 91 91 ARG H H 91 9.051 9.051 9.117 -0.066 19646 3620 1 9 . 1 1 92 92 ASP N N 92 128.437 128.437 126.297 2.140 19646 3621 1 9 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.280 -0.076 19646 3622 1 9 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.271 0.474 19646 3623 1 9 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.430 -0.288 19646 3624 1 9 . 1 1 92 92 ASP H H 92 9.328 9.328 9.047 0.281 19646 3625 1 9 . 1 1 93 93 ARG N N 93 108.225 108.225 113.716 -5.491 19646 3626 1 9 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.628 -0.354 19646 3627 1 9 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.867 0.534 19646 3628 1 9 . 1 1 93 93 ARG CB C 93 28.561 28.561 29.547 -0.986 19646 3629 1 9 . 1 1 93 93 ARG H H 93 8.607 8.607 8.557 0.050 19646 3630 1 9 . 1 1 94 94 LYS N N 94 121.587 121.587 117.759 3.828 19646 3631 1 9 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.556 -0.032 19646 3632 1 9 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.442 -0.567 19646 3633 1 9 . 1 1 94 94 LYS CB C 94 36.106 36.106 35.456 0.649 19646 3634 1 9 . 1 1 94 94 LYS H H 94 7.712 7.712 7.390 0.322 19646 3635 1 9 . 1 1 95 95 TRP N N 95 120.035 120.035 122.983 -2.948 19646 3636 1 9 . 1 1 95 95 TRP HA H 95 4.812 4.812 4.982 -0.170 19646 3637 1 9 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.086 -1.200 19646 3638 1 9 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.518 -0.261 19646 3639 1 9 . 1 1 95 95 TRP H H 95 8.366 8.366 8.601 -0.235 19646 3640 1 9 . 1 1 96 96 ASN N N 96 125.356 125.356 123.692 1.664 19646 3641 1 9 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.016 0.052 19646 3642 1 9 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.267 0.565 19646 3643 1 9 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.642 -0.110 19646 3644 1 9 . 1 1 96 96 ASN H H 96 9.268 9.268 8.920 0.348 19646 3645 1 9 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.030 0.682 19646 3646 1 9 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.786 -2.978 19646 3647 1 9 . 1 1 97 97 CYS CB C 97 47.903 47.903 27.668 20.235 19646 3648 1 9 . 1 1 98 98 THR N N 98 112.700 112.700 119.467 -6.767 19646 3649 1 9 . 1 1 98 98 THR HA H 98 4.183 4.183 4.113 0.070 19646 3650 1 9 . 1 1 98 98 THR CA C 98 62.852 62.852 65.923 -3.071 19646 3651 1 9 . 1 1 98 98 THR CB C 98 70.176 70.176 68.946 1.230 19646 3652 1 9 . 1 1 98 98 THR H H 98 8.221 8.221 8.933 -0.712 19646 3653 1 9 . 1 1 99 99 ASP N N 99 120.286 120.286 116.654 3.632 19646 3654 1 9 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.408 0.241 19646 3655 1 9 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.501 -2.793 19646 3656 1 9 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.673 1.136 19646 3657 1 9 . 1 1 99 99 ASP H H 99 8.038 8.038 8.772 -0.734 19646 3658 1 9 . 1 1 100 100 HIS N N 100 120.257 120.257 113.335 6.922 19646 3659 1 9 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.719 -0.064 19646 3660 1 9 . 1 1 100 100 HIS CA C 100 55.554 55.554 54.754 0.800 19646 3661 1 9 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.600 0.275 19646 3662 1 9 . 1 1 100 100 HIS H H 100 8.654 8.654 7.962 0.692 19646 3663 1 9 . 1 1 101 101 VAL N N 101 123.478 123.478 119.681 3.797 19646 3664 1 9 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.908 0.074 19646 3665 1 9 . 1 1 101 101 VAL CA C 101 62.929 62.929 62.582 0.347 19646 3666 1 9 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.971 -1.128 19646 3667 1 9 . 1 1 101 101 VAL H H 101 8.687 8.687 8.171 0.516 19646 3668 1 9 . 1 1 102 102 CYS N N 102 125.981 125.981 128.033 -2.052 19646 3669 1 9 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.161 0.683 19646 3670 1 9 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.349 -5.386 19646 3671 1 9 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.449 12.142 19646 3672 1 9 . 1 1 102 102 CYS H H 102 8.700 8.700 8.487 0.213 19646 3673 1 10 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.292 0.022 19646 3674 1 10 . 1 1 2 2 ALA CA C 2 52.571 52.571 53.688 -1.117 19646 3675 1 10 . 1 1 2 2 ALA CB C 2 19.315 19.315 18.776 0.539 19646 3676 1 10 . 1 1 3 3 MET HA H 3 4.438 4.438 4.255 0.183 19646 3677 1 10 . 1 1 3 3 MET CA C 3 55.752 55.752 55.899 -0.147 19646 3678 1 10 . 1 1 3 3 MET CB C 3 32.785 32.785 31.989 0.796 19646 3679 1 10 . 1 1 6 6 CYS N N 6 123.547 123.547 118.646 4.901 19646 3680 1 10 . 1 1 6 6 CYS H H 6 8.184 8.184 8.218 -0.034 19646 3681 1 10 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.553 0.012 19646 3682 1 10 . 1 1 8 8 PRO CA C 8 62.078 62.078 61.397 0.681 19646 3683 1 10 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.334 -0.698 19646 3684 1 10 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.611 -0.047 19646 3685 1 10 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.511 1.496 19646 3686 1 10 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.592 1.040 19646 3687 1 10 . 1 1 10 10 MET N N 10 123.176 123.176 122.456 0.720 19646 3688 1 10 . 1 1 10 10 MET HA H 10 4.346 4.346 4.667 -0.321 19646 3689 1 10 . 1 1 10 10 MET CA C 10 57.932 57.932 55.529 2.403 19646 3690 1 10 . 1 1 10 10 MET CB C 10 33.859 33.859 34.268 -0.409 19646 3691 1 10 . 1 1 10 10 MET H H 10 8.759 8.759 8.624 0.135 19646 3692 1 10 . 1 1 11 11 VAL N N 11 116.266 116.266 119.681 -3.415 19646 3693 1 10 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.298 0.003 19646 3694 1 10 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.149 -1.417 19646 3695 1 10 . 1 1 11 11 VAL CB C 11 35.145 35.145 33.103 2.042 19646 3696 1 10 . 1 1 11 11 VAL H H 11 8.855 8.855 7.771 1.084 19646 3697 1 10 . 1 1 12 12 LYS N N 12 125.383 125.383 128.153 -2.770 19646 3698 1 10 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.766 -0.395 19646 3699 1 10 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.852 0.863 19646 3700 1 10 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.269 -0.099 19646 3701 1 10 . 1 1 12 12 LYS H H 12 8.448 8.448 8.524 -0.076 19646 3702 1 10 . 1 1 13 13 LEU N N 13 132.136 132.136 126.082 6.054 19646 3703 1 10 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.921 -0.372 19646 3704 1 10 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.191 -0.078 19646 3705 1 10 . 1 1 13 13 LEU CB C 13 43.288 43.288 43.958 -0.670 19646 3706 1 10 . 1 1 13 13 LEU H H 13 9.145 9.145 9.077 0.068 19646 3707 1 10 . 1 1 14 14 VAL N N 14 127.590 127.590 117.747 9.843 19646 3708 1 10 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.458 -0.309 19646 3709 1 10 . 1 1 14 14 VAL CA C 14 61.132 61.132 60.086 1.046 19646 3710 1 10 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.197 -1.832 19646 3711 1 10 . 1 1 14 14 VAL H H 14 8.578 8.578 7.987 0.591 19646 3712 1 10 . 1 1 15 15 CYS N N 15 129.201 129.201 124.091 5.110 19646 3713 1 10 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.681 -0.390 19646 3714 1 10 . 1 1 15 15 CYS CA C 15 56.014 56.014 57.507 -1.493 19646 3715 1 10 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.267 13.816 19646 3716 1 10 . 1 1 15 15 CYS H H 15 8.643 8.643 8.554 0.089 19646 3717 1 10 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.313 0.184 19646 3718 1 10 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.303 -0.953 19646 3719 1 10 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.205 -0.054 19646 3720 1 10 . 1 1 17 17 ALA N N 17 124.507 124.507 121.915 2.592 19646 3721 1 10 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.106 0.014 19646 3722 1 10 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.198 -0.781 19646 3723 1 10 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.709 0.173 19646 3724 1 10 . 1 1 17 17 ALA H H 17 8.553 8.553 8.393 0.160 19646 3725 1 10 . 1 1 18 18 ASP N N 18 114.322 114.322 116.256 -1.934 19646 3726 1 10 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.813 -0.308 19646 3727 1 10 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.418 0.236 19646 3728 1 10 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.159 0.228 19646 3729 1 10 . 1 1 18 18 ASP H H 18 8.116 8.116 8.088 0.028 19646 3730 1 10 . 1 1 19 19 ASN N N 19 115.834 115.834 117.580 -1.746 19646 3731 1 10 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.322 0.334 19646 3732 1 10 . 1 1 19 19 ASN CA C 19 53.230 53.230 52.908 0.322 19646 3733 1 10 . 1 1 19 19 ASN CB C 19 38.076 38.076 38.089 -0.013 19646 3734 1 10 . 1 1 19 19 ASN H H 19 7.669 7.669 7.487 0.182 19646 3735 1 10 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.184 0.103 19646 3736 1 10 . 1 1 20 20 LEU CA C 20 55.807 55.807 57.174 -1.367 19646 3737 1 10 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.408 0.350 19646 3738 1 10 . 1 1 21 21 ARG N N 21 117.867 117.867 118.187 -0.320 19646 3739 1 10 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.345 -0.042 19646 3740 1 10 . 1 1 21 21 ARG CA C 21 55.632 55.632 56.051 -0.419 19646 3741 1 10 . 1 1 21 21 ARG CB C 21 29.732 29.732 29.850 -0.118 19646 3742 1 10 . 1 1 21 21 ARG H H 21 7.897 7.897 7.877 0.020 19646 3743 1 10 . 1 1 22 22 ALA N N 22 123.746 123.746 122.769 0.977 19646 3744 1 10 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.479 -0.264 19646 3745 1 10 . 1 1 22 22 ALA CA C 22 52.261 52.261 52.477 -0.216 19646 3746 1 10 . 1 1 22 22 ALA CB C 22 20.466 20.466 20.606 -0.140 19646 3747 1 10 . 1 1 22 22 ALA H H 22 7.345 7.345 7.772 -0.427 19646 3748 1 10 . 1 1 23 23 GLU N N 23 119.157 119.157 122.533 -3.376 19646 3749 1 10 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.452 0.090 19646 3750 1 10 . 1 1 23 23 GLU CA C 23 56.544 56.544 55.621 0.923 19646 3751 1 10 . 1 1 23 23 GLU H H 23 8.061 8.061 8.017 0.044 19646 3752 1 10 . 1 1 25 25 LEU HA H 25 4.315 4.315 3.949 0.366 19646 3753 1 10 . 1 1 25 25 LEU CA C 25 55.313 55.313 55.759 -0.446 19646 3754 1 10 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.490 -0.339 19646 3755 1 10 . 1 1 26 26 GLU N N 26 121.770 121.770 117.980 3.790 19646 3756 1 10 . 1 1 26 26 GLU H H 26 8.165 8.165 8.150 0.015 19646 3757 1 10 . 1 1 28 28 THR CB C 28 70.366 70.366 70.589 -0.223 19646 3758 1 10 . 1 1 29 29 LYS N N 29 128.269 128.269 121.949 6.320 19646 3759 1 10 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.574 0.485 19646 3760 1 10 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.882 -1.008 19646 3761 1 10 . 1 1 29 29 LYS CB C 29 34.598 34.598 32.974 1.624 19646 3762 1 10 . 1 1 29 29 LYS H H 29 8.762 8.762 8.397 0.365 19646 3763 1 10 . 1 1 30 30 THR N N 30 116.019 116.019 113.853 2.166 19646 3764 1 10 . 1 1 30 30 THR HA H 30 5.450 5.450 4.929 0.521 19646 3765 1 10 . 1 1 30 30 THR CA C 30 58.958 58.958 59.658 -0.700 19646 3766 1 10 . 1 1 30 30 THR CB C 30 72.724 72.724 72.588 0.136 19646 3767 1 10 . 1 1 30 30 THR H H 30 9.410 9.410 8.041 1.369 19646 3768 1 10 . 1 1 31 31 CYS N N 31 115.821 115.821 119.004 -3.183 19646 3769 1 10 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.169 0.207 19646 3770 1 10 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.398 -3.918 19646 3771 1 10 . 1 1 31 31 CYS CB C 31 36.316 36.316 25.911 10.405 19646 3772 1 10 . 1 1 31 31 CYS H H 31 8.587 8.587 9.409 -0.822 19646 3773 1 10 . 1 1 32 32 GLN N N 32 115.926 115.926 119.333 -3.407 19646 3774 1 10 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.248 -0.121 19646 3775 1 10 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.814 0.288 19646 3776 1 10 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.338 1.003 19646 3777 1 10 . 1 1 32 32 GLN H H 32 8.303 8.303 8.581 -0.278 19646 3778 1 10 . 1 1 33 33 ASN N N 33 117.107 117.107 116.621 0.486 19646 3779 1 10 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.929 -0.169 19646 3780 1 10 . 1 1 33 33 ASN CA C 33 51.927 51.927 53.314 -1.387 19646 3781 1 10 . 1 1 33 33 ASN CB C 33 39.325 39.325 40.185 -0.860 19646 3782 1 10 . 1 1 33 33 ASN H H 33 7.925 7.925 8.073 -0.148 19646 3783 1 10 . 1 1 34 34 TYR N N 34 120.190 120.190 120.833 -0.643 19646 3784 1 10 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.129 -0.244 19646 3785 1 10 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.362 2.417 19646 3786 1 10 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.954 0.124 19646 3787 1 10 . 1 1 34 34 TYR H H 34 7.310 7.310 8.620 -1.310 19646 3788 1 10 . 1 1 35 35 ASP N N 35 113.579 113.579 115.281 -1.702 19646 3789 1 10 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.678 -0.171 19646 3790 1 10 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.053 0.429 19646 3791 1 10 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.376 -0.298 19646 3792 1 10 . 1 1 35 35 ASP H H 35 8.291 8.291 8.461 -0.170 19646 3793 1 10 . 1 1 36 36 LEU N N 36 120.878 120.878 120.006 0.872 19646 3794 1 10 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.629 -0.223 19646 3795 1 10 . 1 1 36 36 LEU CA C 36 53.959 53.959 53.577 0.382 19646 3796 1 10 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.737 -2.168 19646 3797 1 10 . 1 1 36 36 LEU H H 36 7.787 7.787 7.384 0.403 19646 3798 1 10 . 1 1 37 37 GLU N N 37 122.509 122.509 124.960 -2.451 19646 3799 1 10 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.174 -0.054 19646 3800 1 10 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.844 -0.549 19646 3801 1 10 . 1 1 37 37 GLU CB C 37 30.252 30.252 29.722 0.530 19646 3802 1 10 . 1 1 37 37 GLU H H 37 8.490 8.490 8.488 0.002 19646 3803 1 10 . 1 1 39 39 MET HA H 39 4.588 4.588 3.991 0.597 19646 3804 1 10 . 1 1 39 39 MET CA C 39 54.180 54.180 56.055 -1.875 19646 3805 1 10 . 1 1 39 39 MET CB C 39 31.754 31.754 31.699 0.055 19646 3806 1 10 . 1 1 40 40 SER N N 40 118.194 118.194 111.706 6.488 19646 3807 1 10 . 1 1 40 40 SER HA H 40 4.288 4.288 4.007 0.281 19646 3808 1 10 . 1 1 40 40 SER CA C 40 58.207 58.207 60.905 -2.698 19646 3809 1 10 . 1 1 40 40 SER CB C 40 63.324 63.324 62.867 0.457 19646 3810 1 10 . 1 1 40 40 SER H H 40 8.374 8.374 8.072 0.302 19646 3811 1 10 . 1 1 41 41 MET HA H 41 4.677 4.677 4.583 0.094 19646 3812 1 10 . 1 1 41 41 MET CA C 41 54.482 54.482 55.916 -1.434 19646 3813 1 10 . 1 1 42 42 GLY N N 42 111.120 111.120 109.149 1.971 19646 3814 1 10 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.832 0.591 19646 3815 1 10 . 1 1 42 42 GLY H H 42 8.035 8.035 8.035 -0.000 19646 3816 1 10 . 1 1 43 43 CYS N N 43 126.270 126.270 123.322 2.948 19646 3817 1 10 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.675 -0.119 19646 3818 1 10 . 1 1 43 43 CYS CB C 43 38.600 38.600 24.637 13.963 19646 3819 1 10 . 1 1 43 43 CYS H H 43 8.463 8.463 8.515 -0.052 19646 3820 1 10 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.493 -0.275 19646 3821 1 10 . 1 1 44 44 VAL CA C 44 62.334 62.334 59.627 2.707 19646 3822 1 10 . 1 1 44 44 VAL CB C 44 34.050 34.050 34.851 -0.801 19646 3823 1 10 . 1 1 45 45 SER N N 45 126.084 126.084 118.279 7.805 19646 3824 1 10 . 1 1 45 45 SER HA H 45 4.528 4.528 4.760 -0.232 19646 3825 1 10 . 1 1 45 45 SER CA C 45 59.211 59.211 58.738 0.473 19646 3826 1 10 . 1 1 45 45 SER CB C 45 64.191 64.191 63.768 0.423 19646 3827 1 10 . 1 1 45 45 SER H H 45 8.484 8.484 8.418 0.066 19646 3828 1 10 . 1 1 46 46 GLY N N 46 107.758 107.758 111.093 -3.335 19646 3829 1 10 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.221 0.537 19646 3830 1 10 . 1 1 46 46 GLY H H 46 8.516 8.516 8.206 0.310 19646 3831 1 10 . 1 1 47 47 CYS N N 47 120.532 120.532 120.068 0.464 19646 3832 1 10 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.765 -0.538 19646 3833 1 10 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.822 -2.409 19646 3834 1 10 . 1 1 47 47 CYS CB C 47 41.276 41.276 27.711 13.565 19646 3835 1 10 . 1 1 47 47 CYS H H 47 8.554 8.554 8.187 0.367 19646 3836 1 10 . 1 1 48 48 LEU N N 48 125.794 125.794 124.165 1.629 19646 3837 1 10 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.833 -0.147 19646 3838 1 10 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.568 1.206 19646 3839 1 10 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.692 -0.120 19646 3840 1 10 . 1 1 48 48 LEU H H 48 9.410 9.410 8.253 1.157 19646 3841 1 10 . 1 1 49 49 CYS N N 49 119.162 119.162 119.734 -0.572 19646 3842 1 10 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.698 -0.176 19646 3843 1 10 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.535 -3.445 19646 3844 1 10 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.320 9.313 19646 3845 1 10 . 1 1 49 49 CYS H H 49 9.188 9.188 8.755 0.433 19646 3846 1 10 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.011 -0.075 19646 3847 1 10 . 1 1 53 53 MET N N 53 118.736 118.736 119.122 -0.386 19646 3848 1 10 . 1 1 53 53 MET HA H 53 5.043 5.043 5.081 -0.038 19646 3849 1 10 . 1 1 53 53 MET CA C 53 54.425 54.425 54.874 -0.449 19646 3850 1 10 . 1 1 53 53 MET CB C 53 37.090 37.090 36.165 0.925 19646 3851 1 10 . 1 1 53 53 MET H H 53 8.297 8.297 7.526 0.771 19646 3852 1 10 . 1 1 54 54 VAL N N 54 113.319 113.319 114.710 -1.391 19646 3853 1 10 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.779 -0.203 19646 3854 1 10 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.518 -0.639 19646 3855 1 10 . 1 1 54 54 VAL CB C 54 35.361 35.361 34.501 0.860 19646 3856 1 10 . 1 1 54 54 VAL H H 54 9.126 9.126 9.081 0.045 19646 3857 1 10 . 1 1 55 55 ARG N N 55 122.532 122.532 124.607 -2.075 19646 3858 1 10 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.760 0.220 19646 3859 1 10 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.009 -0.407 19646 3860 1 10 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.442 0.845 19646 3861 1 10 . 1 1 55 55 ARG H H 55 8.490 8.490 8.822 -0.332 19646 3862 1 10 . 1 1 56 56 HIS N N 56 126.203 126.203 124.186 2.017 19646 3863 1 10 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.793 0.065 19646 3864 1 10 . 1 1 56 56 HIS CA C 56 56.971 56.971 55.349 1.622 19646 3865 1 10 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.653 2.106 19646 3866 1 10 . 1 1 56 56 HIS H H 56 9.100 9.100 9.346 -0.246 19646 3867 1 10 . 1 1 57 57 GLU N N 57 125.530 125.530 128.429 -2.899 19646 3868 1 10 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.792 -0.229 19646 3869 1 10 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.252 0.424 19646 3870 1 10 . 1 1 57 57 GLU CB C 57 26.921 26.921 28.188 -1.266 19646 3871 1 10 . 1 1 57 57 GLU H H 57 8.953 8.953 9.216 -0.263 19646 3872 1 10 . 1 1 58 58 ASN N N 58 114.182 114.182 110.310 3.872 19646 3873 1 10 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.401 0.006 19646 3874 1 10 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.347 -0.374 19646 3875 1 10 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.839 0.235 19646 3876 1 10 . 1 1 58 58 ASN H H 58 8.687 8.687 8.562 0.125 19646 3877 1 10 . 1 1 59 59 ARG N N 59 118.232 118.232 118.690 -0.458 19646 3878 1 10 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.666 0.084 19646 3879 1 10 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.456 0.098 19646 3880 1 10 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.567 -0.243 19646 3881 1 10 . 1 1 59 59 ARG H H 59 8.027 8.027 8.029 -0.002 19646 3882 1 10 . 1 1 60 60 CYS N N 60 117.965 117.965 122.560 -4.595 19646 3883 1 10 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.441 0.036 19646 3884 1 10 . 1 1 60 60 CYS CA C 60 53.980 53.980 58.027 -4.047 19646 3885 1 10 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.515 14.461 19646 3886 1 10 . 1 1 60 60 CYS H H 60 8.703 8.703 8.773 -0.070 19646 3887 1 10 . 1 1 61 61 VAL N N 61 119.418 119.418 121.492 -2.074 19646 3888 1 10 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.611 0.014 19646 3889 1 10 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.200 -0.204 19646 3890 1 10 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.079 1.283 19646 3891 1 10 . 1 1 61 61 VAL H H 61 9.671 9.671 9.064 0.607 19646 3892 1 10 . 1 1 62 62 ALA N N 62 125.768 125.768 123.238 2.530 19646 3893 1 10 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.510 -0.154 19646 3894 1 10 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.959 0.459 19646 3895 1 10 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.849 -1.231 19646 3896 1 10 . 1 1 62 62 ALA H H 62 8.552 8.552 8.335 0.216 19646 3897 1 10 . 1 1 63 63 LEU N N 63 123.359 123.359 124.239 -0.880 19646 3898 1 10 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.791 -0.009 19646 3899 1 10 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.735 -0.553 19646 3900 1 10 . 1 1 63 63 LEU CB C 63 42.411 42.411 41.537 0.874 19646 3901 1 10 . 1 1 63 63 LEU H H 63 7.979 7.979 8.260 -0.281 19646 3902 1 10 . 1 1 64 64 GLU N N 64 113.695 113.695 115.255 -1.560 19646 3903 1 10 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.937 0.088 19646 3904 1 10 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.545 -0.043 19646 3905 1 10 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.698 -0.431 19646 3906 1 10 . 1 1 64 64 GLU H H 64 8.950 8.950 8.636 0.314 19646 3907 1 10 . 1 1 65 65 ARG N N 65 118.469 118.469 118.281 0.188 19646 3908 1 10 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.388 -0.143 19646 3909 1 10 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.575 -1.021 19646 3910 1 10 . 1 1 65 65 ARG CB C 65 29.158 29.158 31.310 -2.152 19646 3911 1 10 . 1 1 65 65 ARG H H 65 8.153 8.153 7.812 0.341 19646 3912 1 10 . 1 1 66 66 CYS N N 66 119.490 119.490 120.687 -1.197 19646 3913 1 10 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.309 -0.085 19646 3914 1 10 . 1 1 66 66 CYS CA C 66 55.125 55.125 58.393 -3.268 19646 3915 1 10 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.890 10.309 19646 3916 1 10 . 1 1 66 66 CYS H H 66 7.601 7.601 7.585 0.016 19646 3917 1 10 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.155 0.282 19646 3918 1 10 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.296 0.162 19646 3919 1 10 . 1 1 67 67 PRO CB C 67 33.668 33.668 31.937 1.731 19646 3920 1 10 . 1 1 68 68 CYS N N 68 112.961 112.961 115.697 -2.736 19646 3921 1 10 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.421 -0.093 19646 3922 1 10 . 1 1 68 68 CYS CA C 68 56.386 56.386 56.011 0.375 19646 3923 1 10 . 1 1 68 68 CYS CB C 68 42.435 42.435 29.825 12.610 19646 3924 1 10 . 1 1 68 68 CYS H H 68 8.424 8.424 8.084 0.340 19646 3925 1 10 . 1 1 69 69 PHE N N 69 118.787 118.787 117.587 1.200 19646 3926 1 10 . 1 1 69 69 PHE HA H 69 5.831 5.831 6.017 -0.186 19646 3927 1 10 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.165 -0.041 19646 3928 1 10 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.561 -0.010 19646 3929 1 10 . 1 1 69 69 PHE H H 69 8.799 8.799 8.739 0.060 19646 3930 1 10 . 1 1 70 70 HIS N N 70 123.887 123.887 123.576 0.311 19646 3931 1 10 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.822 0.146 19646 3932 1 10 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.691 2.064 19646 3933 1 10 . 1 1 70 70 HIS CB C 70 33.828 33.828 31.843 1.985 19646 3934 1 10 . 1 1 70 70 HIS H H 70 9.441 9.441 9.827 -0.386 19646 3935 1 10 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.869 -0.136 19646 3936 1 10 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.169 0.343 19646 3937 1 10 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.518 -0.786 19646 3938 1 10 . 1 1 72 72 GLY N N 72 104.219 104.219 102.082 2.137 19646 3939 1 10 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.345 0.141 19646 3940 1 10 . 1 1 72 72 GLY H H 72 8.665 8.665 8.581 0.084 19646 3941 1 10 . 1 1 73 73 LYS N N 73 122.208 122.208 121.492 0.716 19646 3942 1 10 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.536 0.134 19646 3943 1 10 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.401 -0.470 19646 3944 1 10 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.214 0.910 19646 3945 1 10 . 1 1 73 73 LYS H H 73 7.951 7.951 7.727 0.224 19646 3946 1 10 . 1 1 74 74 GLU N N 74 122.599 122.599 123.130 -0.531 19646 3947 1 10 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.164 -0.842 19646 3948 1 10 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.078 0.536 19646 3949 1 10 . 1 1 74 74 GLU CB C 74 31.797 31.797 30.996 0.801 19646 3950 1 10 . 1 1 74 74 GLU H H 74 8.216 8.216 8.519 -0.303 19646 3951 1 10 . 1 1 75 75 TYR N N 75 124.173 124.173 124.997 -0.824 19646 3952 1 10 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.767 -0.336 19646 3953 1 10 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.694 0.537 19646 3954 1 10 . 1 1 75 75 TYR CB C 75 41.874 41.874 41.809 0.065 19646 3955 1 10 . 1 1 75 75 TYR H H 75 8.937 8.937 9.163 -0.226 19646 3956 1 10 . 1 1 76 76 ALA N N 76 124.606 124.606 120.815 3.791 19646 3957 1 10 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.669 -0.312 19646 3958 1 10 . 1 1 76 76 ALA CA C 76 49.933 49.933 48.817 1.116 19646 3959 1 10 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.752 -1.945 19646 3960 1 10 . 1 1 76 76 ALA H H 76 8.676 8.676 8.644 0.032 19646 3961 1 10 . 1 1 77 77 PRO HA H 77 3.854 3.854 3.834 0.020 19646 3962 1 10 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.741 0.143 19646 3963 1 10 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.087 0.080 19646 3964 1 10 . 1 1 78 78 GLY N N 78 113.317 113.317 112.874 0.443 19646 3965 1 10 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.995 -0.029 19646 3966 1 10 . 1 1 78 78 GLY H H 78 9.487 9.487 8.603 0.884 19646 3967 1 10 . 1 1 79 79 GLU N N 79 120.804 120.804 121.519 -0.715 19646 3968 1 10 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.486 -0.000 19646 3969 1 10 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.648 1.962 19646 3970 1 10 . 1 1 79 79 GLU CB C 79 31.261 31.261 30.809 0.452 19646 3971 1 10 . 1 1 79 79 GLU H H 79 8.254 8.254 7.657 0.597 19646 3972 1 10 . 1 1 80 80 THR N N 80 110.916 110.916 116.678 -5.762 19646 3973 1 10 . 1 1 80 80 THR HA H 80 5.752 5.752 5.471 0.281 19646 3974 1 10 . 1 1 80 80 THR CA C 80 59.984 59.984 59.726 0.258 19646 3975 1 10 . 1 1 80 80 THR CB C 80 72.217 72.217 70.465 1.752 19646 3976 1 10 . 1 1 80 80 THR H H 80 8.132 8.132 8.282 -0.150 19646 3977 1 10 . 1 1 81 81 VAL N N 81 117.320 117.320 117.875 -0.555 19646 3978 1 10 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.573 -0.369 19646 3979 1 10 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.838 -0.150 19646 3980 1 10 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.313 0.169 19646 3981 1 10 . 1 1 81 81 VAL H H 81 8.459 8.459 8.895 -0.436 19646 3982 1 10 . 1 1 82 82 LYS N N 82 123.511 123.511 123.829 -0.318 19646 3983 1 10 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.497 0.314 19646 3984 1 10 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.563 -0.708 19646 3985 1 10 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.434 -0.137 19646 3986 1 10 . 1 1 82 82 LYS H H 82 8.017 8.017 8.317 -0.300 19646 3987 1 10 . 1 1 83 83 ILE N N 83 125.653 125.653 127.304 -1.651 19646 3988 1 10 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.331 -0.336 19646 3989 1 10 . 1 1 83 83 ILE CA C 83 60.858 60.858 59.865 0.993 19646 3990 1 10 . 1 1 83 83 ILE CB C 83 38.347 38.347 40.261 -1.914 19646 3991 1 10 . 1 1 83 83 ILE H H 83 8.039 8.039 9.008 -0.969 19646 3992 1 10 . 1 1 84 84 GLY CA C 84 47.357 47.357 47.231 0.126 19646 3993 1 10 . 1 1 85 85 CYS N N 85 122.743 122.743 122.736 0.007 19646 3994 1 10 . 1 1 85 85 CYS HA H 85 4.929 4.929 5.025 -0.096 19646 3995 1 10 . 1 1 85 85 CYS CA C 85 58.558 58.558 56.070 2.488 19646 3996 1 10 . 1 1 85 85 CYS CB C 85 37.971 37.971 27.605 10.366 19646 3997 1 10 . 1 1 85 85 CYS H H 85 8.522 8.522 8.671 -0.149 19646 3998 1 10 . 1 1 86 86 ASN N N 86 121.768 121.768 119.318 2.450 19646 3999 1 10 . 1 1 86 86 ASN HA H 86 4.923 4.923 4.725 0.198 19646 4000 1 10 . 1 1 86 86 ASN CA C 86 53.858 53.858 51.504 2.354 19646 4001 1 10 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.589 1.040 19646 4002 1 10 . 1 1 86 86 ASN H H 86 8.165 8.165 8.113 0.052 19646 4003 1 10 . 1 1 87 87 THR N N 87 115.576 115.576 114.696 0.880 19646 4004 1 10 . 1 1 87 87 THR HA H 87 4.613 4.613 5.040 -0.427 19646 4005 1 10 . 1 1 87 87 THR CA C 87 62.341 62.341 61.599 0.742 19646 4006 1 10 . 1 1 87 87 THR CB C 87 70.460 70.460 70.759 -0.299 19646 4007 1 10 . 1 1 87 87 THR H H 87 8.250 8.250 8.266 -0.016 19646 4008 1 10 . 1 1 88 88 CYS N N 88 124.212 124.212 123.899 0.313 19646 4009 1 10 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.545 -0.001 19646 4010 1 10 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.106 -2.239 19646 4011 1 10 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.787 18.672 19646 4012 1 10 . 1 1 88 88 CYS H H 88 9.054 9.054 8.945 0.109 19646 4013 1 10 . 1 1 89 89 VAL N N 89 122.162 122.162 121.413 0.749 19646 4014 1 10 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.310 -0.264 19646 4015 1 10 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.584 0.006 19646 4016 1 10 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.275 -1.080 19646 4017 1 10 . 1 1 89 89 VAL H H 89 8.888 8.888 8.300 0.588 19646 4018 1 10 . 1 1 90 90 CYS N N 90 128.312 128.312 127.050 1.262 19646 4019 1 10 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.796 0.374 19646 4020 1 10 . 1 1 90 90 CYS CA C 90 54.727 54.727 58.960 -4.233 19646 4021 1 10 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.042 12.873 19646 4022 1 10 . 1 1 90 90 CYS H H 90 8.382 8.382 8.393 -0.011 19646 4023 1 10 . 1 1 91 91 ARG N N 91 132.067 132.067 125.710 6.357 19646 4024 1 10 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.504 -0.195 19646 4025 1 10 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.517 0.787 19646 4026 1 10 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.784 -0.901 19646 4027 1 10 . 1 1 91 91 ARG H H 91 9.051 9.051 9.045 0.006 19646 4028 1 10 . 1 1 92 92 ASP N N 92 128.437 128.437 127.139 1.298 19646 4029 1 10 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.292 -0.088 19646 4030 1 10 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.289 0.456 19646 4031 1 10 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.203 -0.061 19646 4032 1 10 . 1 1 92 92 ASP H H 92 9.328 9.328 9.047 0.281 19646 4033 1 10 . 1 1 93 93 ARG N N 93 108.225 108.225 109.808 -1.583 19646 4034 1 10 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.622 -0.348 19646 4035 1 10 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.934 0.467 19646 4036 1 10 . 1 1 93 93 ARG CB C 93 28.561 28.561 29.175 -0.614 19646 4037 1 10 . 1 1 93 93 ARG H H 93 8.607 8.607 8.507 0.100 19646 4038 1 10 . 1 1 94 94 LYS N N 94 121.587 121.587 116.954 4.633 19646 4039 1 10 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.592 -0.068 19646 4040 1 10 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.310 -0.435 19646 4041 1 10 . 1 1 94 94 LYS CB C 94 36.106 36.106 35.468 0.638 19646 4042 1 10 . 1 1 94 94 LYS H H 94 7.712 7.712 7.358 0.354 19646 4043 1 10 . 1 1 95 95 TRP N N 95 120.035 120.035 121.411 -1.376 19646 4044 1 10 . 1 1 95 95 TRP HA H 95 4.812 4.812 4.970 -0.158 19646 4045 1 10 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.091 -1.205 19646 4046 1 10 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.512 -0.256 19646 4047 1 10 . 1 1 95 95 TRP H H 95 8.366 8.366 8.651 -0.285 19646 4048 1 10 . 1 1 96 96 ASN N N 96 125.356 125.356 123.128 2.228 19646 4049 1 10 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.006 0.062 19646 4050 1 10 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.206 0.626 19646 4051 1 10 . 1 1 96 96 ASN CB C 96 39.532 39.532 40.026 -0.494 19646 4052 1 10 . 1 1 96 96 ASN H H 96 9.268 9.268 9.058 0.210 19646 4053 1 10 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.158 0.554 19646 4054 1 10 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.708 -2.900 19646 4055 1 10 . 1 1 97 97 CYS CB C 97 47.903 47.903 28.032 19.871 19646 4056 1 10 . 1 1 98 98 THR N N 98 112.700 112.700 119.532 -6.832 19646 4057 1 10 . 1 1 98 98 THR HA H 98 4.183 4.183 4.079 0.104 19646 4058 1 10 . 1 1 98 98 THR CA C 98 62.852 62.852 66.242 -3.390 19646 4059 1 10 . 1 1 98 98 THR CB C 98 70.176 70.176 69.226 0.950 19646 4060 1 10 . 1 1 98 98 THR H H 98 8.221 8.221 8.671 -0.450 19646 4061 1 10 . 1 1 99 99 ASP N N 99 120.286 120.286 115.033 5.253 19646 4062 1 10 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.171 0.478 19646 4063 1 10 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.040 -2.333 19646 4064 1 10 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.042 1.767 19646 4065 1 10 . 1 1 99 99 ASP H H 99 8.038 8.038 8.539 -0.501 19646 4066 1 10 . 1 1 100 100 HIS N N 100 120.257 120.257 116.238 4.019 19646 4067 1 10 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.321 0.334 19646 4068 1 10 . 1 1 100 100 HIS CA C 100 55.554 55.554 56.553 -0.999 19646 4069 1 10 . 1 1 100 100 HIS CB C 100 30.875 30.875 29.685 1.190 19646 4070 1 10 . 1 1 100 100 HIS H H 100 8.654 8.654 7.241 1.413 19646 4071 1 10 . 1 1 101 101 VAL N N 101 123.478 123.478 119.197 4.281 19646 4072 1 10 . 1 1 101 101 VAL HA H 101 3.982 3.982 4.085 -0.103 19646 4073 1 10 . 1 1 101 101 VAL CA C 101 62.929 62.929 63.432 -0.503 19646 4074 1 10 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.187 -0.344 19646 4075 1 10 . 1 1 101 101 VAL H H 101 8.687 8.687 8.224 0.463 19646 4076 1 10 . 1 1 102 102 CYS N N 102 125.981 125.981 128.013 -2.032 19646 4077 1 10 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.434 0.410 19646 4078 1 10 . 1 1 102 102 CYS CA C 102 52.964 52.964 59.399 -6.435 19646 4079 1 10 . 1 1 102 102 CYS CB C 102 37.591 37.591 24.294 13.297 19646 4080 1 10 . 1 1 102 102 CYS H H 102 8.700 8.700 8.774 -0.074 19646 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 76 3.238 -0.479 3.224 19646 2 1 1 "Average Difference" HA 96 0.314 -0.001 0.316 19646 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 19646 4 1 1 "Average Difference" CA 89 1.511 0.377 1.471 19646 5 1 1 "Average Difference" CB 83 5.401 -2.150 4.984 19646 6 1 1 "Average Difference" HN 76 0.462 -0.060 0.461 19646 7 1 2 "Average Difference" N 76 3.242 -0.586 3.209 19646 8 1 2 "Average Difference" HA 96 0.303 0.025 0.304 19646 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 19646 10 1 2 "Average Difference" CA 89 1.475 0.177 1.473 19646 11 1 2 "Average Difference" CB 83 5.320 -2.010 4.956 19646 12 1 2 "Average Difference" HN 76 0.503 -0.034 0.505 19646 13 1 3 "Average Difference" N 76 3.674 -0.848 3.599 19646 14 1 3 "Average Difference" HA 96 0.304 0.034 0.304 19646 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 19646 16 1 3 "Average Difference" CA 89 1.491 0.231 1.482 19646 17 1 3 "Average Difference" CB 83 5.361 -2.075 4.974 19646 18 1 3 "Average Difference" HN 76 0.459 -0.030 0.461 19646 19 1 4 "Average Difference" N 76 3.489 -0.939 3.383 19646 20 1 4 "Average Difference" HA 96 0.331 0.005 0.333 19646 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 19646 22 1 4 "Average Difference" CA 89 1.532 0.318 1.507 19646 23 1 4 "Average Difference" CB 83 5.536 -2.181 5.119 19646 24 1 4 "Average Difference" HN 76 0.516 -0.055 0.516 19646 25 1 5 "Average Difference" N 76 3.310 -0.697 3.258 19646 26 1 5 "Average Difference" HA 96 0.311 -0.002 0.312 19646 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 19646 28 1 5 "Average Difference" CA 89 1.614 0.328 1.589 19646 29 1 5 "Average Difference" CB 83 5.495 -2.141 5.091 19646 30 1 5 "Average Difference" HN 76 0.550 -0.071 0.549 19646 31 1 6 "Average Difference" N 76 3.710 -0.478 3.703 19646 32 1 6 "Average Difference" HA 96 0.330 0.021 0.331 19646 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 19646 34 1 6 "Average Difference" CA 89 1.417 0.293 1.394 19646 35 1 6 "Average Difference" CB 83 5.512 -2.100 5.127 19646 36 1 6 "Average Difference" HN 76 0.491 -0.038 0.492 19646 37 1 7 "Average Difference" N 76 3.255 -0.620 3.217 19646 38 1 7 "Average Difference" HA 96 0.315 0.003 0.316 19646 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 19646 40 1 7 "Average Difference" CA 89 1.521 0.216 1.514 19646 41 1 7 "Average Difference" CB 83 5.525 -2.055 5.160 19646 42 1 7 "Average Difference" HN 76 0.525 -0.028 0.528 19646 43 1 8 "Average Difference" N 76 3.599 -0.666 3.560 19646 44 1 8 "Average Difference" HA 96 0.307 0.023 0.307 19646 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 19646 46 1 8 "Average Difference" CA 89 1.499 0.256 1.486 19646 47 1 8 "Average Difference" CB 83 5.411 -2.141 5.000 19646 48 1 8 "Average Difference" HN 76 0.497 -0.078 0.494 19646 49 1 9 "Average Difference" N 76 3.508 -0.395 3.509 19646 50 1 9 "Average Difference" HA 96 0.329 0.014 0.330 19646 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 19646 52 1 9 "Average Difference" CA 89 1.547 0.301 1.526 19646 53 1 9 "Average Difference" CB 83 5.470 -2.141 5.064 19646 54 1 9 "Average Difference" HN 76 0.482 -0.007 0.485 19646 55 1 10 "Average Difference" N 76 3.208 -0.589 3.175 19646 56 1 10 "Average Difference" HA 96 0.296 0.003 0.298 19646 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 19646 58 1 10 "Average Difference" CA 89 1.632 0.323 1.608 19646 59 1 10 "Average Difference" CB 83 5.489 -2.177 5.070 19646 60 1 10 "Average Difference" HN 76 0.461 -0.088 0.456 19646 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 19646 _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 2 2 ALA HA H 2 4.314 4.314 4.324 -0.010 19646 2 1 . 1 1 2 2 ALA CA C 2 52.571 52.571 52.723 -0.152 19646 3 1 . 1 1 2 2 ALA CB C 2 19.315 19.315 19.294 0.021 19646 4 1 . 1 1 3 3 MET HA H 3 4.438 4.438 4.476 -0.039 19646 5 1 . 1 1 3 3 MET CA C 3 55.752 55.752 55.351 0.401 19646 6 1 . 1 1 3 3 MET CB C 3 32.785 32.785 33.185 -0.400 19646 7 1 . 1 1 6 6 CYS N N 6 123.547 123.547 119.879 3.668 19646 8 1 . 1 1 6 6 CYS H H 6 8.184 8.184 8.207 -0.023 19646 9 1 . 1 1 8 8 PRO HA H 8 4.565 4.565 4.466 0.099 19646 10 1 . 1 1 8 8 PRO CA C 8 62.078 62.078 62.128 -0.050 19646 11 1 . 1 1 8 8 PRO CB C 8 30.636 30.636 31.301 -0.665 19646 12 1 . 1 1 9 9 PRO HA H 9 4.564 4.564 4.484 0.080 19646 13 1 . 1 1 9 9 PRO CA C 9 64.007 64.007 62.782 1.225 19646 14 1 . 1 1 9 9 PRO CB C 9 33.632 33.632 32.484 1.148 19646 15 1 . 1 1 10 10 MET N N 10 123.176 123.176 120.786 2.390 19646 16 1 . 1 1 10 10 MET HA H 10 4.346 4.346 4.663 -0.317 19646 17 1 . 1 1 10 10 MET CA C 10 57.932 57.932 55.849 2.082 19646 18 1 . 1 1 10 10 MET CB C 10 33.859 33.859 34.163 -0.304 19646 19 1 . 1 1 10 10 MET H H 10 8.759 8.759 8.511 0.248 19646 20 1 . 1 1 11 11 VAL N N 11 116.266 116.266 119.855 -3.588 19646 21 1 . 1 1 11 11 VAL HA H 11 4.301 4.301 4.243 0.058 19646 22 1 . 1 1 11 11 VAL CA C 11 59.732 59.732 61.245 -1.513 19646 23 1 . 1 1 11 11 VAL CB C 11 35.145 35.145 32.659 2.486 19646 24 1 . 1 1 11 11 VAL H H 11 8.855 8.855 7.815 1.040 19646 25 1 . 1 1 12 12 LYS N N 12 125.383 125.383 127.594 -2.212 19646 26 1 . 1 1 12 12 LYS HA H 12 4.371 4.371 4.755 -0.384 19646 27 1 . 1 1 12 12 LYS CA C 12 56.715 56.715 55.862 0.853 19646 28 1 . 1 1 12 12 LYS CB C 12 33.170 33.170 33.147 0.023 19646 29 1 . 1 1 12 12 LYS H H 12 8.448 8.448 8.480 -0.032 19646 30 1 . 1 1 13 13 LEU N N 13 132.136 132.136 123.738 8.398 19646 31 1 . 1 1 13 13 LEU HA H 13 4.549 4.549 4.904 -0.355 19646 32 1 . 1 1 13 13 LEU CA C 13 54.112 54.112 54.281 -0.169 19646 33 1 . 1 1 13 13 LEU CB C 13 43.288 43.288 44.242 -0.954 19646 34 1 . 1 1 13 13 LEU H H 13 9.145 9.145 8.869 0.276 19646 35 1 . 1 1 14 14 VAL N N 14 127.590 127.590 118.031 9.559 19646 36 1 . 1 1 14 14 VAL HA H 14 4.149 4.149 4.480 -0.331 19646 37 1 . 1 1 14 14 VAL CA C 14 61.132 61.132 59.875 1.257 19646 38 1 . 1 1 14 14 VAL CB C 14 32.365 32.365 34.324 -1.959 19646 39 1 . 1 1 14 14 VAL H H 14 8.578 8.578 8.004 0.574 19646 40 1 . 1 1 15 15 CYS N N 15 129.201 129.201 123.351 5.850 19646 41 1 . 1 1 15 15 CYS HA H 15 4.291 4.291 4.779 -0.488 19646 42 1 . 1 1 15 15 CYS CA C 15 56.014 56.014 57.039 -1.025 19646 43 1 . 1 1 15 15 CYS CB C 15 40.082 40.082 26.018 14.064 19646 44 1 . 1 1 15 15 CYS H H 15 8.643 8.643 8.577 0.066 19646 45 1 . 1 1 16 16 PRO HA H 16 4.497 4.497 4.305 0.192 19646 46 1 . 1 1 16 16 PRO CA C 16 62.350 62.350 63.176 -0.826 19646 47 1 . 1 1 16 16 PRO CB C 16 32.151 32.151 32.348 -0.197 19646 48 1 . 1 1 17 17 ALA N N 17 124.507 124.507 121.518 2.989 19646 49 1 . 1 1 17 17 ALA HA H 17 4.120 4.120 4.084 0.036 19646 50 1 . 1 1 17 17 ALA CA C 17 53.417 53.417 54.174 -0.757 19646 51 1 . 1 1 17 17 ALA CB C 17 18.882 18.882 18.610 0.272 19646 52 1 . 1 1 17 17 ALA H H 17 8.553 8.553 8.298 0.255 19646 53 1 . 1 1 18 18 ASP N N 18 114.322 114.322 116.266 -1.944 19646 54 1 . 1 1 18 18 ASP HA H 18 4.505 4.505 4.716 -0.211 19646 55 1 . 1 1 18 18 ASP CA C 18 53.654 53.654 53.565 0.089 19646 56 1 . 1 1 18 18 ASP CB C 18 40.387 40.387 40.576 -0.189 19646 57 1 . 1 1 18 18 ASP H H 18 8.116 8.116 8.181 -0.065 19646 58 1 . 1 1 19 19 ASN N N 19 115.834 115.834 115.409 0.426 19646 59 1 . 1 1 19 19 ASN HA H 19 4.656 4.656 4.460 0.196 19646 60 1 . 1 1 19 19 ASN CA C 19 53.230 53.230 53.519 -0.289 19646 61 1 . 1 1 19 19 ASN CB C 19 38.076 38.076 37.511 0.565 19646 62 1 . 1 1 19 19 ASN H H 19 7.669 7.669 7.977 -0.308 19646 63 1 . 1 1 20 20 LEU HA H 20 4.287 4.287 4.470 -0.183 19646 64 1 . 1 1 20 20 LEU CA C 20 55.807 55.807 55.722 0.085 19646 65 1 . 1 1 20 20 LEU CB C 20 41.758 41.758 41.723 0.035 19646 66 1 . 1 1 21 21 ARG N N 21 117.867 117.867 119.928 -2.061 19646 67 1 . 1 1 21 21 ARG HA H 21 4.303 4.303 4.286 0.017 19646 68 1 . 1 1 21 21 ARG CA C 21 55.632 55.632 56.620 -0.988 19646 69 1 . 1 1 21 21 ARG CB C 21 29.732 29.732 30.338 -0.606 19646 70 1 . 1 1 21 21 ARG H H 21 7.897 7.897 7.997 -0.100 19646 71 1 . 1 1 22 22 ALA N N 22 123.746 123.746 121.674 2.072 19646 72 1 . 1 1 22 22 ALA HA H 22 4.215 4.215 4.461 -0.246 19646 73 1 . 1 1 22 22 ALA CA C 22 52.261 52.261 51.678 0.583 19646 74 1 . 1 1 22 22 ALA CB C 22 20.466 20.466 19.960 0.506 19646 75 1 . 1 1 22 22 ALA H H 22 7.345 7.345 7.981 -0.636 19646 76 1 . 1 1 23 23 GLU N N 23 119.157 119.157 118.996 0.161 19646 77 1 . 1 1 23 23 GLU HA H 23 4.542 4.542 4.220 0.322 19646 78 1 . 1 1 23 23 GLU CA C 23 56.544 56.544 56.671 -0.127 19646 79 1 . 1 1 23 23 GLU H H 23 8.061 8.061 8.475 -0.414 19646 80 1 . 1 1 25 25 LEU HA H 25 4.315 4.315 4.290 0.025 19646 81 1 . 1 1 25 25 LEU CA C 25 55.313 55.313 55.311 0.002 19646 82 1 . 1 1 25 25 LEU CB C 25 42.152 42.152 42.269 -0.117 19646 83 1 . 1 1 26 26 GLU N N 26 121.770 121.770 119.764 2.006 19646 84 1 . 1 1 26 26 GLU H H 26 8.165 8.165 8.278 -0.113 19646 85 1 . 1 1 28 28 THR CB C 28 70.366 70.366 70.212 0.154 19646 86 1 . 1 1 29 29 LYS N N 29 128.269 128.269 121.594 6.675 19646 87 1 . 1 1 29 29 LYS HA H 29 5.059 5.059 4.626 0.433 19646 88 1 . 1 1 29 29 LYS CA C 29 54.874 54.874 55.919 -1.045 19646 89 1 . 1 1 29 29 LYS CB C 29 34.598 34.598 33.536 1.062 19646 90 1 . 1 1 29 29 LYS H H 29 8.762 8.762 8.351 0.411 19646 91 1 . 1 1 30 30 THR N N 30 116.019 116.019 115.032 0.987 19646 92 1 . 1 1 30 30 THR HA H 30 5.450 5.450 4.866 0.584 19646 93 1 . 1 1 30 30 THR CA C 30 58.958 58.958 60.402 -1.444 19646 94 1 . 1 1 30 30 THR CB C 30 72.724 72.724 72.031 0.693 19646 95 1 . 1 1 30 30 THR H H 30 9.410 9.410 8.299 1.111 19646 96 1 . 1 1 31 31 CYS N N 31 115.821 115.821 121.352 -5.531 19646 97 1 . 1 1 31 31 CYS HA H 31 4.376 4.376 4.260 0.117 19646 98 1 . 1 1 31 31 CYS CA C 31 57.480 57.480 61.406 -3.926 19646 99 1 . 1 1 31 31 CYS CB C 31 36.316 36.316 26.078 10.238 19646 100 1 . 1 1 31 31 CYS H H 31 8.587 8.587 9.302 -0.715 19646 101 1 . 1 1 32 32 GLN N N 32 115.926 115.926 116.975 -1.049 19646 102 1 . 1 1 32 32 GLN HA H 32 4.127 4.127 4.200 -0.073 19646 103 1 . 1 1 32 32 GLN CA C 32 58.102 58.102 57.627 0.475 19646 104 1 . 1 1 32 32 GLN CB C 32 29.341 29.341 28.929 0.412 19646 105 1 . 1 1 32 32 GLN H H 32 8.303 8.303 8.290 0.013 19646 106 1 . 1 1 33 33 ASN N N 33 117.107 117.107 116.040 1.067 19646 107 1 . 1 1 33 33 ASN HA H 33 4.760 4.760 4.839 -0.079 19646 108 1 . 1 1 33 33 ASN CA C 33 51.927 51.927 52.946 -1.019 19646 109 1 . 1 1 33 33 ASN CB C 33 39.325 39.325 39.523 -0.198 19646 110 1 . 1 1 33 33 ASN H H 33 7.925 7.925 7.827 0.098 19646 111 1 . 1 1 34 34 TYR N N 34 120.190 120.190 121.638 -1.448 19646 112 1 . 1 1 34 34 TYR HA H 34 3.885 3.885 4.149 -0.263 19646 113 1 . 1 1 34 34 TYR CA C 34 63.779 63.779 61.441 2.338 19646 114 1 . 1 1 34 34 TYR CB C 34 39.078 39.078 38.659 0.419 19646 115 1 . 1 1 34 34 TYR H H 34 7.310 7.310 8.527 -1.217 19646 116 1 . 1 1 35 35 ASP N N 35 113.579 113.579 116.306 -2.727 19646 117 1 . 1 1 35 35 ASP HA H 35 4.507 4.507 4.577 -0.070 19646 118 1 . 1 1 35 35 ASP CA C 35 54.482 54.482 54.347 0.135 19646 119 1 . 1 1 35 35 ASP CB C 35 41.078 41.078 41.431 -0.353 19646 120 1 . 1 1 35 35 ASP H H 35 8.291 8.291 8.601 -0.310 19646 121 1 . 1 1 36 36 LEU N N 36 120.878 120.878 120.220 0.658 19646 122 1 . 1 1 36 36 LEU HA H 36 4.406 4.406 4.598 -0.192 19646 123 1 . 1 1 36 36 LEU CA C 36 53.959 53.959 53.161 0.798 19646 124 1 . 1 1 36 36 LEU CB C 36 42.569 42.569 44.317 -1.747 19646 125 1 . 1 1 36 36 LEU H H 36 7.787 7.787 7.363 0.424 19646 126 1 . 1 1 37 37 GLU N N 37 122.509 122.509 120.848 1.661 19646 127 1 . 1 1 37 37 GLU HA H 37 4.120 4.120 4.155 -0.035 19646 128 1 . 1 1 37 37 GLU CA C 37 56.295 56.295 56.944 -0.649 19646 129 1 . 1 1 37 37 GLU CB C 37 30.252 30.252 29.981 0.271 19646 130 1 . 1 1 37 37 GLU H H 37 8.490 8.490 8.390 0.100 19646 131 1 . 1 1 39 39 MET HA H 39 4.588 4.588 4.547 0.041 19646 132 1 . 1 1 39 39 MET CA C 39 54.180 54.180 55.701 -1.521 19646 133 1 . 1 1 39 39 MET CB C 39 31.754 31.754 33.075 -1.321 19646 134 1 . 1 1 40 40 SER N N 40 118.194 118.194 116.615 1.578 19646 135 1 . 1 1 40 40 SER HA H 40 4.288 4.288 4.328 -0.040 19646 136 1 . 1 1 40 40 SER CA C 40 58.207 58.207 59.103 -0.896 19646 137 1 . 1 1 40 40 SER CB C 40 63.324 63.324 62.869 0.455 19646 138 1 . 1 1 40 40 SER H H 40 8.374 8.374 8.378 -0.003 19646 139 1 . 1 1 41 41 MET HA H 41 4.677 4.677 4.466 0.211 19646 140 1 . 1 1 41 41 MET CA C 41 54.482 54.482 56.036 -1.554 19646 141 1 . 1 1 42 42 GLY N N 42 111.120 111.120 108.990 2.130 19646 142 1 . 1 1 42 42 GLY CA C 42 45.423 45.423 44.789 0.634 19646 143 1 . 1 1 42 42 GLY H H 42 8.035 8.035 8.183 -0.148 19646 144 1 . 1 1 43 43 CYS N N 43 126.270 126.270 120.683 5.587 19646 145 1 . 1 1 43 43 CYS HA H 43 4.556 4.556 4.417 0.139 19646 146 1 . 1 1 43 43 CYS CB C 43 38.600 38.600 25.660 12.940 19646 147 1 . 1 1 43 43 CYS H H 43 8.463 8.463 8.397 0.066 19646 148 1 . 1 1 44 44 VAL HA H 44 4.218 4.218 4.319 -0.101 19646 149 1 . 1 1 44 44 VAL CA C 44 62.334 62.334 61.062 1.272 19646 150 1 . 1 1 44 44 VAL CB C 44 34.050 34.050 34.584 -0.534 19646 151 1 . 1 1 45 45 SER N N 45 126.084 126.084 120.572 5.512 19646 152 1 . 1 1 45 45 SER HA H 45 4.528 4.528 4.602 -0.074 19646 153 1 . 1 1 45 45 SER CA C 45 59.211 59.211 59.058 0.153 19646 154 1 . 1 1 45 45 SER CB C 45 64.191 64.191 63.510 0.681 19646 155 1 . 1 1 45 45 SER H H 45 8.484 8.484 8.485 -0.001 19646 156 1 . 1 1 46 46 GLY N N 46 107.758 107.758 111.223 -3.464 19646 157 1 . 1 1 46 46 GLY CA C 46 45.758 45.758 45.114 0.644 19646 158 1 . 1 1 46 46 GLY H H 46 8.516 8.516 8.223 0.293 19646 159 1 . 1 1 47 47 CYS N N 47 120.532 120.532 119.772 0.760 19646 160 1 . 1 1 47 47 CYS HA H 47 5.227 5.227 5.690 -0.463 19646 161 1 . 1 1 47 47 CYS CA C 47 54.413 54.413 56.369 -1.956 19646 162 1 . 1 1 47 47 CYS CB C 47 41.276 41.276 27.764 13.512 19646 163 1 . 1 1 47 47 CYS H H 47 8.554 8.554 8.490 0.064 19646 164 1 . 1 1 48 48 LEU N N 48 125.794 125.794 123.010 2.784 19646 165 1 . 1 1 48 48 LEU HA H 48 4.686 4.686 4.825 -0.139 19646 166 1 . 1 1 48 48 LEU CA C 48 53.774 53.774 52.900 0.874 19646 167 1 . 1 1 48 48 LEU CB C 48 45.572 45.572 45.732 -0.160 19646 168 1 . 1 1 48 48 LEU H H 48 9.410 9.410 8.303 1.107 19646 169 1 . 1 1 49 49 CYS N N 49 119.162 119.162 118.407 0.755 19646 170 1 . 1 1 49 49 CYS HA H 49 4.522 4.522 4.808 -0.286 19646 171 1 . 1 1 49 49 CYS CA C 49 54.090 54.090 57.327 -3.237 19646 172 1 . 1 1 49 49 CYS CB C 49 36.633 36.633 27.268 9.365 19646 173 1 . 1 1 49 49 CYS H H 49 9.188 9.188 8.637 0.551 19646 174 1 . 1 1 52 52 GLY CA C 52 44.936 44.936 45.225 -0.289 19646 175 1 . 1 1 53 53 MET N N 53 118.736 118.736 119.090 -0.354 19646 176 1 . 1 1 53 53 MET HA H 53 5.043 5.043 5.183 -0.140 19646 177 1 . 1 1 53 53 MET CA C 53 54.425 54.425 54.078 0.347 19646 178 1 . 1 1 53 53 MET CB C 53 37.090 37.090 36.235 0.855 19646 179 1 . 1 1 53 53 MET H H 53 8.297 8.297 7.484 0.813 19646 180 1 . 1 1 54 54 VAL N N 54 113.319 113.319 114.382 -1.063 19646 181 1 . 1 1 54 54 VAL HA H 54 4.576 4.576 4.762 -0.186 19646 182 1 . 1 1 54 54 VAL CA C 54 58.879 58.879 59.160 -0.281 19646 183 1 . 1 1 54 54 VAL CB C 54 35.361 35.361 35.030 0.331 19646 184 1 . 1 1 54 54 VAL H H 54 9.126 9.126 8.797 0.329 19646 185 1 . 1 1 55 55 ARG N N 55 122.532 122.532 123.388 -0.857 19646 186 1 . 1 1 55 55 ARG HA H 55 4.980 4.980 4.653 0.326 19646 187 1 . 1 1 55 55 ARG CA C 55 55.602 55.602 56.004 -0.402 19646 188 1 . 1 1 55 55 ARG CB C 55 31.287 31.287 30.805 0.482 19646 189 1 . 1 1 55 55 ARG H H 55 8.490 8.490 8.623 -0.133 19646 190 1 . 1 1 56 56 HIS N N 56 126.203 126.203 124.830 1.373 19646 191 1 . 1 1 56 56 HIS HA H 56 4.858 4.858 4.879 -0.021 19646 192 1 . 1 1 56 56 HIS CA C 56 56.971 56.971 54.931 2.040 19646 193 1 . 1 1 56 56 HIS CB C 56 34.758 34.758 32.985 1.773 19646 194 1 . 1 1 56 56 HIS H H 56 9.100 9.100 9.407 -0.307 19646 195 1 . 1 1 57 57 GLU N N 57 125.530 125.530 128.308 -2.778 19646 196 1 . 1 1 57 57 GLU HA H 57 3.563 3.563 3.832 -0.269 19646 197 1 . 1 1 57 57 GLU CA C 57 57.676 57.676 57.335 0.341 19646 198 1 . 1 1 57 57 GLU CB C 57 26.921 26.921 27.966 -1.045 19646 199 1 . 1 1 57 57 GLU H H 57 8.953 8.953 9.282 -0.329 19646 200 1 . 1 1 58 58 ASN N N 58 114.182 114.182 110.525 3.657 19646 201 1 . 1 1 58 58 ASN HA H 58 4.407 4.407 4.372 0.035 19646 202 1 . 1 1 58 58 ASN CA C 58 53.973 53.973 54.372 -0.399 19646 203 1 . 1 1 58 58 ASN CB C 58 38.074 38.074 37.781 0.293 19646 204 1 . 1 1 58 58 ASN H H 58 8.687 8.687 8.525 0.162 19646 205 1 . 1 1 59 59 ARG N N 59 118.232 118.232 118.472 -0.240 19646 206 1 . 1 1 59 59 ARG HA H 59 4.750 4.750 4.689 0.061 19646 207 1 . 1 1 59 59 ARG CA C 59 54.554 54.554 54.760 -0.206 19646 208 1 . 1 1 59 59 ARG CB C 59 33.324 33.324 33.667 -0.343 19646 209 1 . 1 1 59 59 ARG H H 59 8.027 8.027 8.163 -0.136 19646 210 1 . 1 1 60 60 CYS N N 60 117.965 117.965 122.071 -4.106 19646 211 1 . 1 1 60 60 CYS HA H 60 5.477 5.477 5.493 -0.016 19646 212 1 . 1 1 60 60 CYS CA C 60 53.980 53.980 57.998 -4.018 19646 213 1 . 1 1 60 60 CYS CB C 60 40.976 40.976 26.905 14.071 19646 214 1 . 1 1 60 60 CYS H H 60 8.703 8.703 8.722 -0.019 19646 215 1 . 1 1 61 61 VAL N N 61 119.418 119.418 120.498 -1.080 19646 216 1 . 1 1 61 61 VAL HA H 61 4.625 4.625 4.581 0.044 19646 217 1 . 1 1 61 61 VAL CA C 61 58.996 58.996 59.441 -0.445 19646 218 1 . 1 1 61 61 VAL CB C 61 36.362 36.362 35.437 0.925 19646 219 1 . 1 1 61 61 VAL H H 61 9.671 9.671 8.743 0.928 19646 220 1 . 1 1 62 62 ALA N N 62 125.768 125.768 123.770 1.998 19646 221 1 . 1 1 62 62 ALA HA H 62 4.356 4.356 4.606 -0.250 19646 222 1 . 1 1 62 62 ALA CA C 62 52.418 52.418 51.785 0.633 19646 223 1 . 1 1 62 62 ALA CB C 62 18.618 18.618 19.945 -1.327 19646 224 1 . 1 1 62 62 ALA H H 62 8.552 8.552 8.348 0.204 19646 225 1 . 1 1 63 63 LEU N N 63 123.359 123.359 123.392 -0.033 19646 226 1 . 1 1 63 63 LEU HA H 63 3.782 3.782 3.836 -0.054 19646 227 1 . 1 1 63 63 LEU CA C 63 58.182 58.182 58.424 -0.242 19646 228 1 . 1 1 63 63 LEU CB C 63 42.411 42.411 41.210 1.201 19646 229 1 . 1 1 63 63 LEU H H 63 7.979 7.979 8.434 -0.455 19646 230 1 . 1 1 64 64 GLU N N 64 113.695 113.695 114.630 -0.935 19646 231 1 . 1 1 64 64 GLU HA H 64 4.025 4.025 3.978 0.047 19646 232 1 . 1 1 64 64 GLU CA C 64 58.502 58.502 58.568 -0.066 19646 233 1 . 1 1 64 64 GLU CB C 64 28.267 28.267 28.566 -0.299 19646 234 1 . 1 1 64 64 GLU H H 64 8.950 8.950 8.747 0.203 19646 235 1 . 1 1 65 65 ARG N N 65 118.469 118.469 117.556 0.913 19646 236 1 . 1 1 65 65 ARG HA H 65 4.245 4.245 4.426 -0.181 19646 237 1 . 1 1 65 65 ARG CA C 65 54.554 54.554 55.527 -0.973 19646 238 1 . 1 1 65 65 ARG CB C 65 29.158 29.158 30.952 -1.793 19646 239 1 . 1 1 65 65 ARG H H 65 8.153 8.153 7.780 0.372 19646 240 1 . 1 1 66 66 CYS N N 66 119.490 119.490 121.514 -2.024 19646 241 1 . 1 1 66 66 CYS HA H 66 4.224 4.224 4.326 -0.102 19646 242 1 . 1 1 66 66 CYS CA C 66 55.125 55.125 57.968 -2.844 19646 243 1 . 1 1 66 66 CYS CB C 66 37.198 37.198 26.553 10.646 19646 244 1 . 1 1 66 66 CYS H H 66 7.601 7.601 7.680 -0.079 19646 245 1 . 1 1 67 67 PRO HA H 67 4.437 4.437 4.218 0.219 19646 246 1 . 1 1 67 67 PRO CA C 67 62.458 62.458 62.469 -0.011 19646 247 1 . 1 1 67 67 PRO CB C 67 33.668 33.668 32.023 1.646 19646 248 1 . 1 1 68 68 CYS N N 68 112.961 112.961 117.154 -4.193 19646 249 1 . 1 1 68 68 CYS HA H 68 4.328 4.328 4.691 -0.363 19646 250 1 . 1 1 68 68 CYS CA C 68 56.386 56.386 57.118 -0.732 19646 251 1 . 1 1 68 68 CYS CB C 68 42.435 42.435 30.028 12.407 19646 252 1 . 1 1 68 68 CYS H H 68 8.424 8.424 8.427 -0.003 19646 253 1 . 1 1 69 69 PHE N N 69 118.787 118.787 118.872 -0.085 19646 254 1 . 1 1 69 69 PHE HA H 69 5.831 5.831 5.961 -0.130 19646 255 1 . 1 1 69 69 PHE CA C 69 57.124 57.124 57.035 0.089 19646 256 1 . 1 1 69 69 PHE CB C 69 42.551 42.551 42.206 0.345 19646 257 1 . 1 1 69 69 PHE H H 69 8.799 8.799 9.003 -0.204 19646 258 1 . 1 1 70 70 HIS N N 70 123.887 123.887 123.968 -0.081 19646 259 1 . 1 1 70 70 HIS HA H 70 4.968 4.968 4.828 0.141 19646 260 1 . 1 1 70 70 HIS CA C 70 57.755 57.755 55.915 1.840 19646 261 1 . 1 1 70 70 HIS CB C 70 33.828 33.828 31.827 2.002 19646 262 1 . 1 1 70 70 HIS H H 70 9.441 9.441 9.711 -0.270 19646 263 1 . 1 1 71 71 GLN HA H 71 3.733 3.733 3.953 -0.220 19646 264 1 . 1 1 71 71 GLN CA C 71 56.512 56.512 56.291 0.221 19646 265 1 . 1 1 71 71 GLN CB C 71 26.732 26.732 27.403 -0.671 19646 266 1 . 1 1 72 72 GLY N N 72 104.219 104.219 102.758 1.461 19646 267 1 . 1 1 72 72 GLY CA C 72 45.486 45.486 45.289 0.197 19646 268 1 . 1 1 72 72 GLY H H 72 8.665 8.665 8.583 0.082 19646 269 1 . 1 1 73 73 LYS N N 73 122.208 122.208 121.667 0.541 19646 270 1 . 1 1 73 73 LYS HA H 73 4.670 4.670 4.548 0.122 19646 271 1 . 1 1 73 73 LYS CA C 73 54.931 54.931 55.008 -0.077 19646 272 1 . 1 1 73 73 LYS CB C 73 35.124 35.124 34.297 0.827 19646 273 1 . 1 1 73 73 LYS H H 73 7.951 7.951 7.905 0.046 19646 274 1 . 1 1 74 74 GLU N N 74 122.599 122.599 122.332 0.267 19646 275 1 . 1 1 74 74 GLU HA H 74 4.322 4.322 5.020 -0.698 19646 276 1 . 1 1 74 74 GLU CA C 74 55.614 55.614 55.399 0.215 19646 277 1 . 1 1 74 74 GLU CB C 74 31.797 31.797 31.023 0.774 19646 278 1 . 1 1 74 74 GLU H H 74 8.216 8.216 8.495 -0.279 19646 279 1 . 1 1 75 75 TYR N N 75 124.173 124.173 124.110 0.063 19646 280 1 . 1 1 75 75 TYR HA H 75 4.431 4.431 4.821 -0.390 19646 281 1 . 1 1 75 75 TYR CA C 75 57.231 57.231 56.656 0.575 19646 282 1 . 1 1 75 75 TYR CB C 75 41.874 41.874 42.016 -0.142 19646 283 1 . 1 1 75 75 TYR H H 75 8.937 8.937 9.197 -0.260 19646 284 1 . 1 1 76 76 ALA N N 76 124.606 124.606 121.052 3.554 19646 285 1 . 1 1 76 76 ALA HA H 76 4.357 4.357 4.693 -0.336 19646 286 1 . 1 1 76 76 ALA CA C 76 49.933 49.933 49.207 0.726 19646 287 1 . 1 1 76 76 ALA CB C 76 17.807 17.807 19.462 -1.655 19646 288 1 . 1 1 76 76 ALA H H 76 8.676 8.676 9.019 -0.343 19646 289 1 . 1 1 77 77 PRO HA H 77 3.854 3.854 3.990 -0.137 19646 290 1 . 1 1 77 77 PRO CA C 77 63.884 63.884 63.615 0.269 19646 291 1 . 1 1 77 77 PRO CB C 77 31.167 31.167 31.235 -0.068 19646 292 1 . 1 1 78 78 GLY N N 78 113.317 113.317 113.076 0.241 19646 293 1 . 1 1 78 78 GLY CA C 78 44.966 44.966 44.992 -0.026 19646 294 1 . 1 1 78 78 GLY H H 78 9.487 9.487 8.697 0.790 19646 295 1 . 1 1 79 79 GLU N N 79 120.804 120.804 121.572 -0.768 19646 296 1 . 1 1 79 79 GLU HA H 79 4.486 4.486 4.495 -0.009 19646 297 1 . 1 1 79 79 GLU CA C 79 57.610 57.610 55.819 1.791 19646 298 1 . 1 1 79 79 GLU CB C 79 31.261 31.261 31.127 0.134 19646 299 1 . 1 1 79 79 GLU H H 79 8.254 8.254 7.664 0.590 19646 300 1 . 1 1 80 80 THR N N 80 110.916 110.916 116.655 -5.739 19646 301 1 . 1 1 80 80 THR HA H 80 5.752 5.752 5.523 0.229 19646 302 1 . 1 1 80 80 THR CA C 80 59.984 59.984 59.624 0.360 19646 303 1 . 1 1 80 80 THR CB C 80 72.217 72.217 70.584 1.633 19646 304 1 . 1 1 80 80 THR H H 80 8.132 8.132 8.333 -0.201 19646 305 1 . 1 1 81 81 VAL N N 81 117.320 117.320 118.203 -0.883 19646 306 1 . 1 1 81 81 VAL HA H 81 4.204 4.204 4.536 -0.332 19646 307 1 . 1 1 81 81 VAL CA C 81 59.688 59.688 59.594 0.094 19646 308 1 . 1 1 81 81 VAL CB C 81 35.482 35.482 35.397 0.085 19646 309 1 . 1 1 81 81 VAL H H 81 8.459 8.459 9.032 -0.573 19646 310 1 . 1 1 82 82 LYS N N 82 123.511 123.511 124.412 -0.901 19646 311 1 . 1 1 82 82 LYS HA H 82 4.811 4.811 4.561 0.250 19646 312 1 . 1 1 82 82 LYS CA C 82 54.855 54.855 55.509 -0.654 19646 313 1 . 1 1 82 82 LYS CB C 82 33.297 33.297 33.299 -0.001 19646 314 1 . 1 1 82 82 LYS H H 82 8.017 8.017 8.350 -0.333 19646 315 1 . 1 1 83 83 ILE N N 83 125.653 125.653 126.934 -1.281 19646 316 1 . 1 1 83 83 ILE HA H 83 3.995 3.995 4.268 -0.273 19646 317 1 . 1 1 83 83 ILE CA C 83 60.858 60.858 60.289 0.569 19646 318 1 . 1 1 83 83 ILE CB C 83 38.347 38.347 39.617 -1.269 19646 319 1 . 1 1 83 83 ILE H H 83 8.039 8.039 9.118 -1.079 19646 320 1 . 1 1 84 84 GLY CA C 84 47.357 47.357 46.204 1.153 19646 321 1 . 1 1 85 85 CYS N N 85 122.743 122.743 120.436 2.307 19646 322 1 . 1 1 85 85 CYS HA H 85 4.929 4.929 4.333 0.596 19646 323 1 . 1 1 85 85 CYS CA C 85 58.558 58.558 58.468 0.090 19646 324 1 . 1 1 85 85 CYS CB C 85 37.971 37.971 26.307 11.664 19646 325 1 . 1 1 85 85 CYS H H 85 8.522 8.522 8.553 -0.031 19646 326 1 . 1 1 86 86 ASN N N 86 121.768 121.768 119.143 2.625 19646 327 1 . 1 1 86 86 ASN HA H 86 4.923 4.923 5.102 -0.179 19646 328 1 . 1 1 86 86 ASN CA C 86 53.858 53.858 52.347 1.511 19646 329 1 . 1 1 86 86 ASN CB C 86 41.629 41.629 40.990 0.639 19646 330 1 . 1 1 86 86 ASN H H 86 8.165 8.165 8.135 0.030 19646 331 1 . 1 1 87 87 THR N N 87 115.576 115.576 116.947 -1.371 19646 332 1 . 1 1 87 87 THR HA H 87 4.613 4.613 5.115 -0.502 19646 333 1 . 1 1 87 87 THR CA C 87 62.341 62.341 61.218 1.123 19646 334 1 . 1 1 87 87 THR CB C 87 70.460 70.460 70.783 -0.323 19646 335 1 . 1 1 87 87 THR H H 87 8.250 8.250 8.314 -0.064 19646 336 1 . 1 1 88 88 CYS N N 88 124.212 124.212 123.769 0.443 19646 337 1 . 1 1 88 88 CYS HA H 88 5.544 5.544 5.493 0.051 19646 338 1 . 1 1 88 88 CYS CA C 88 54.867 54.867 57.430 -2.563 19646 339 1 . 1 1 88 88 CYS CB C 88 50.459 50.459 31.946 18.513 19646 340 1 . 1 1 88 88 CYS H H 88 9.054 9.054 9.015 0.039 19646 341 1 . 1 1 89 89 VAL N N 89 122.162 122.162 121.269 0.893 19646 342 1 . 1 1 89 89 VAL HA H 89 5.046 5.046 5.322 -0.276 19646 343 1 . 1 1 89 89 VAL CA C 89 59.590 59.590 59.692 -0.102 19646 344 1 . 1 1 89 89 VAL CB C 89 35.195 35.195 36.169 -0.974 19646 345 1 . 1 1 89 89 VAL H H 89 8.888 8.888 8.348 0.540 19646 346 1 . 1 1 90 90 CYS N N 90 128.312 128.312 128.303 0.009 19646 347 1 . 1 1 90 90 CYS HA H 90 4.170 4.170 3.886 0.284 19646 348 1 . 1 1 90 90 CYS CA C 90 54.727 54.727 58.091 -3.364 19646 349 1 . 1 1 90 90 CYS CB C 90 36.915 36.915 24.485 12.430 19646 350 1 . 1 1 90 90 CYS H H 90 8.382 8.382 8.414 -0.032 19646 351 1 . 1 1 91 91 ARG N N 91 132.067 132.067 128.069 3.998 19646 352 1 . 1 1 91 91 ARG HA H 91 4.309 4.309 4.540 -0.231 19646 353 1 . 1 1 91 91 ARG CA C 91 56.304 56.304 55.345 0.959 19646 354 1 . 1 1 91 91 ARG CB C 91 32.883 32.883 33.778 -0.895 19646 355 1 . 1 1 91 91 ARG H H 91 9.051 9.051 9.062 -0.011 19646 356 1 . 1 1 92 92 ASP N N 92 128.437 128.437 126.269 2.168 19646 357 1 . 1 1 92 92 ASP HA H 92 4.204 4.204 4.300 -0.096 19646 358 1 . 1 1 92 92 ASP CA C 92 55.745 55.745 55.159 0.586 19646 359 1 . 1 1 92 92 ASP CB C 92 39.142 39.142 39.536 -0.394 19646 360 1 . 1 1 92 92 ASP H H 92 9.328 9.328 8.995 0.333 19646 361 1 . 1 1 93 93 ARG N N 93 108.225 108.225 111.479 -3.254 19646 362 1 . 1 1 93 93 ARG HA H 93 3.274 3.274 3.681 -0.408 19646 363 1 . 1 1 93 93 ARG CA C 93 58.401 58.401 57.899 0.502 19646 364 1 . 1 1 93 93 ARG CB C 93 28.561 28.561 28.836 -0.275 19646 365 1 . 1 1 93 93 ARG H H 93 8.607 8.607 8.528 0.079 19646 366 1 . 1 1 94 94 LYS N N 94 121.587 121.587 117.576 4.011 19646 367 1 . 1 1 94 94 LYS HA H 94 4.524 4.524 4.544 -0.020 19646 368 1 . 1 1 94 94 LYS CA C 94 53.875 53.875 54.376 -0.500 19646 369 1 . 1 1 94 94 LYS CB C 94 36.106 36.106 35.976 0.130 19646 370 1 . 1 1 94 94 LYS H H 94 7.712 7.712 7.314 0.398 19646 371 1 . 1 1 95 95 TRP N N 95 120.035 120.035 121.627 -1.592 19646 372 1 . 1 1 95 95 TRP HA H 95 4.812 4.812 5.021 -0.209 19646 373 1 . 1 1 95 95 TRP CA C 95 55.886 55.886 57.016 -1.130 19646 374 1 . 1 1 95 95 TRP CB C 95 30.257 30.257 30.622 -0.365 19646 375 1 . 1 1 95 95 TRP H H 95 8.366 8.366 8.592 -0.227 19646 376 1 . 1 1 96 96 ASN N N 96 125.356 125.356 123.185 2.171 19646 377 1 . 1 1 96 96 ASN HA H 96 5.068 5.068 5.023 0.045 19646 378 1 . 1 1 96 96 ASN CA C 96 52.832 52.832 52.275 0.557 19646 379 1 . 1 1 96 96 ASN CB C 96 39.532 39.532 39.950 -0.418 19646 380 1 . 1 1 96 96 ASN H H 96 9.268 9.268 8.949 0.319 19646 381 1 . 1 1 97 97 CYS HA H 97 5.712 5.712 5.082 0.630 19646 382 1 . 1 1 97 97 CYS CA C 97 55.808 55.808 58.795 -2.987 19646 383 1 . 1 1 97 97 CYS CB C 97 47.903 47.903 27.840 20.063 19646 384 1 . 1 1 98 98 THR N N 98 112.700 112.700 119.545 -6.845 19646 385 1 . 1 1 98 98 THR HA H 98 4.183 4.183 4.028 0.155 19646 386 1 . 1 1 98 98 THR CA C 98 62.852 62.852 65.562 -2.710 19646 387 1 . 1 1 98 98 THR CB C 98 70.176 70.176 68.957 1.220 19646 388 1 . 1 1 98 98 THR H H 98 8.221 8.221 8.864 -0.643 19646 389 1 . 1 1 99 99 ASP N N 99 120.286 120.286 116.705 3.581 19646 390 1 . 1 1 99 99 ASP HA H 99 4.649 4.649 4.338 0.311 19646 391 1 . 1 1 99 99 ASP CA C 99 52.707 52.707 55.304 -2.597 19646 392 1 . 1 1 99 99 ASP CB C 99 40.809 40.809 39.483 1.326 19646 393 1 . 1 1 99 99 ASP H H 99 8.038 8.038 8.608 -0.570 19646 394 1 . 1 1 100 100 HIS N N 100 120.257 120.257 114.298 5.959 19646 395 1 . 1 1 100 100 HIS HA H 100 4.655 4.655 4.524 0.131 19646 396 1 . 1 1 100 100 HIS CA C 100 55.554 55.554 55.149 0.405 19646 397 1 . 1 1 100 100 HIS CB C 100 30.875 30.875 30.405 0.470 19646 398 1 . 1 1 100 100 HIS H H 100 8.654 8.654 7.685 0.968 19646 399 1 . 1 1 101 101 VAL N N 101 123.478 123.478 119.929 3.549 19646 400 1 . 1 1 101 101 VAL HA H 101 3.982 3.982 3.940 0.042 19646 401 1 . 1 1 101 101 VAL CA C 101 62.929 62.929 63.014 -0.086 19646 402 1 . 1 1 101 101 VAL CB C 101 31.843 31.843 32.398 -0.555 19646 403 1 . 1 1 101 101 VAL H H 101 8.687 8.687 8.301 0.386 19646 404 1 . 1 1 102 102 CYS N N 102 125.981 125.981 127.093 -1.112 19646 405 1 . 1 1 102 102 CYS HA H 102 4.844 4.844 4.362 0.482 19646 406 1 . 1 1 102 102 CYS CA C 102 52.964 52.964 58.315 -5.351 19646 407 1 . 1 1 102 102 CYS CB C 102 37.591 37.591 25.564 12.027 19646 408 1 . 1 1 102 102 CYS H H 102 8.700 8.700 8.633 0.067 19646 stop_ save_