data_25971 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25971 _Entry.PDB_ID 2NBC 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 25971 _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 CYS N N 2 121.932 121.932 124.057 -2.125 25971 2 1 1 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.655 -0.060 25971 3 1 1 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.760 -4.653 25971 4 1 1 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.516 9.416 25971 5 1 1 . 1 1 2 2 CYS H H 2 8.107 8.107 8.042 0.065 25971 6 1 1 . 1 1 3 3 ALA N N 3 126.160 126.160 122.940 3.220 25971 7 1 1 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.021 -0.108 25971 8 1 1 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.850 -0.676 25971 9 1 1 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.926 0.396 25971 10 1 1 . 1 1 3 3 ALA H H 3 8.281 8.281 8.625 -0.344 25971 11 1 1 . 1 1 4 4 SER N N 4 114.350 114.350 117.081 -2.731 25971 12 1 1 . 1 1 4 4 SER HA H 4 4.068 4.068 4.005 0.063 25971 13 1 1 . 1 1 4 4 SER CA C 4 60.061 60.061 58.783 1.278 25971 14 1 1 . 1 1 4 4 SER CB C 4 62.898 62.898 62.581 0.316 25971 15 1 1 . 1 1 4 4 SER H H 4 8.292 8.292 8.870 -0.578 25971 16 1 1 . 1 1 5 5 GLY N N 5 112.193 112.193 106.238 5.955 25971 17 1 1 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.524 -0.323 25971 18 1 1 . 1 1 5 5 GLY H H 5 8.618 8.618 7.371 1.247 25971 19 1 1 . 1 1 6 6 CYS N N 6 118.252 118.252 117.124 1.128 25971 20 1 1 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.070 0.928 25971 21 1 1 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.636 -4.720 25971 22 1 1 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.669 19.372 25971 23 1 1 . 1 1 6 6 CYS H H 6 7.941 7.941 7.698 0.243 25971 24 1 1 . 1 1 7 7 ARG N N 7 121.253 121.253 120.732 0.521 25971 25 1 1 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.528 -0.067 25971 26 1 1 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.619 0.420 25971 27 1 1 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.039 0.213 25971 28 1 1 . 1 1 7 7 ARG H H 7 8.626 8.626 7.953 0.673 25971 29 1 1 . 1 1 8 8 LYS N N 8 123.490 123.490 123.014 0.476 25971 30 1 1 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.854 -0.493 25971 31 1 1 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.293 0.587 25971 32 1 1 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.689 -0.731 25971 33 1 1 . 1 1 8 8 LYS H H 8 8.450 8.450 8.466 -0.016 25971 34 1 1 . 1 1 9 9 LYS N N 9 124.147 124.147 121.105 3.042 25971 35 1 1 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.656 -0.361 25971 36 1 1 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.660 0.980 25971 37 1 1 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.399 -1.098 25971 38 1 1 . 1 1 9 9 LYS H H 9 8.035 8.035 8.203 -0.168 25971 39 1 1 . 1 1 10 10 ARG N N 10 122.770 122.770 121.828 0.942 25971 40 1 1 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.095 -0.180 25971 41 1 1 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.426 -0.249 25971 42 1 1 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.109 -0.066 25971 43 1 1 . 1 1 10 10 ARG H H 10 8.587 8.587 8.825 -0.238 25971 44 1 1 . 1 1 11 11 HIS N N 11 115.588 115.588 113.877 1.711 25971 45 1 1 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.416 0.192 25971 46 1 1 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.156 -0.696 25971 47 1 1 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.011 -1.878 25971 48 1 1 . 1 1 11 11 HIS H H 11 8.513 8.513 8.312 0.201 25971 49 1 1 . 1 1 12 12 GLY N N 12 108.461 108.461 106.729 1.732 25971 50 1 1 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.096 -0.078 25971 51 1 1 . 1 1 12 12 GLY H H 12 7.823 7.823 8.085 -0.262 25971 52 1 1 . 1 1 13 13 GLY N N 13 108.511 108.511 108.231 0.280 25971 53 1 1 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.586 0.035 25971 54 1 1 . 1 1 13 13 GLY H H 13 8.064 8.064 8.096 -0.032 25971 55 1 1 . 1 1 14 14 CYS N N 14 118.343 118.343 117.076 1.267 25971 56 1 1 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.318 -0.249 25971 57 1 1 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.607 -2.729 25971 58 1 1 . 1 1 14 14 CYS CB C 14 43.567 43.567 30.265 13.303 25971 59 1 1 . 1 1 14 14 CYS H H 14 8.539 8.539 8.121 0.418 25971 60 1 1 . 1 1 15 15 SER N N 15 119.360 119.360 118.320 1.040 25971 61 1 1 . 1 1 15 15 SER HA H 15 4.623 4.623 4.854 -0.231 25971 62 1 1 . 1 1 15 15 SER CA C 15 57.394 57.394 57.622 -0.228 25971 63 1 1 . 1 1 15 15 SER CB C 15 63.882 63.882 63.758 0.124 25971 64 1 1 . 1 1 15 15 SER H H 15 9.184 9.184 8.824 0.360 25971 65 1 2 . 1 1 2 2 CYS N N 2 121.932 121.932 121.853 0.079 25971 66 1 2 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.680 -0.085 25971 67 1 2 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.643 -4.536 25971 68 1 2 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.569 9.363 25971 69 1 2 . 1 1 2 2 CYS H H 2 8.107 8.107 7.736 0.371 25971 70 1 2 . 1 1 3 3 ALA N N 3 126.160 126.160 122.131 4.029 25971 71 1 2 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.198 -0.285 25971 72 1 2 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.512 -0.338 25971 73 1 2 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.120 0.202 25971 74 1 2 . 1 1 3 3 ALA H H 3 8.281 8.281 8.538 -0.257 25971 75 1 2 . 1 1 4 4 SER N N 4 114.350 114.350 117.298 -2.948 25971 76 1 2 . 1 1 4 4 SER HA H 4 4.068 4.068 4.050 0.018 25971 77 1 2 . 1 1 4 4 SER CA C 4 60.061 60.061 58.353 1.708 25971 78 1 2 . 1 1 4 4 SER CB C 4 62.898 62.898 62.720 0.178 25971 79 1 2 . 1 1 4 4 SER H H 4 8.292 8.292 8.973 -0.681 25971 80 1 2 . 1 1 5 5 GLY N N 5 112.193 112.193 106.760 5.433 25971 81 1 2 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.403 -0.202 25971 82 1 2 . 1 1 5 5 GLY H H 5 8.618 8.618 7.283 1.335 25971 83 1 2 . 1 1 6 6 CYS N N 6 118.252 118.252 117.356 0.896 25971 84 1 2 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.160 0.838 25971 85 1 2 . 1 1 6 6 CYS CA C 6 55.916 55.916 59.766 -3.850 25971 86 1 2 . 1 1 6 6 CYS CB C 6 47.041 47.041 28.204 18.837 25971 87 1 2 . 1 1 6 6 CYS H H 6 7.941 7.941 7.546 0.395 25971 88 1 2 . 1 1 7 7 ARG N N 7 121.253 121.253 121.577 -0.324 25971 89 1 2 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.458 0.003 25971 90 1 2 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.567 -0.528 25971 91 1 2 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.725 0.527 25971 92 1 2 . 1 1 7 7 ARG H H 7 8.626 8.626 8.118 0.508 25971 93 1 2 . 1 1 8 8 LYS N N 8 123.490 123.490 123.521 -0.031 25971 94 1 2 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.392 -0.031 25971 95 1 2 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.895 -0.015 25971 96 1 2 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.429 -0.471 25971 97 1 2 . 1 1 8 8 LYS H H 8 8.450 8.450 8.484 -0.034 25971 98 1 2 . 1 1 9 9 LYS N N 9 124.147 124.147 120.715 3.432 25971 99 1 2 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.722 -0.427 25971 100 1 2 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.888 0.752 25971 101 1 2 . 1 1 9 9 LYS CB C 9 33.301 33.301 35.101 -1.800 25971 102 1 2 . 1 1 9 9 LYS H H 9 8.035 8.035 8.104 -0.069 25971 103 1 2 . 1 1 10 10 ARG N N 10 122.770 122.770 122.696 0.074 25971 104 1 2 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.076 -0.161 25971 105 1 2 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.285 -0.108 25971 106 1 2 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.554 0.489 25971 107 1 2 . 1 1 10 10 ARG H H 10 8.587 8.587 9.038 -0.451 25971 108 1 2 . 1 1 11 11 HIS N N 11 115.588 115.588 115.943 -0.355 25971 109 1 2 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.450 0.158 25971 110 1 2 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.871 -1.413 25971 111 1 2 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.020 -1.887 25971 112 1 2 . 1 1 11 11 HIS H H 11 8.513 8.513 8.364 0.149 25971 113 1 2 . 1 1 12 12 GLY N N 12 108.461 108.461 107.345 1.116 25971 114 1 2 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.188 -0.170 25971 115 1 2 . 1 1 12 12 GLY H H 12 7.823 7.823 8.292 -0.469 25971 116 1 2 . 1 1 13 13 GLY N N 13 108.511 108.511 107.847 0.664 25971 117 1 2 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.356 0.265 25971 118 1 2 . 1 1 13 13 GLY H H 13 8.064 8.064 8.035 0.029 25971 119 1 2 . 1 1 14 14 CYS N N 14 118.343 118.343 117.313 1.030 25971 120 1 2 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.160 -0.091 25971 121 1 2 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.453 -2.575 25971 122 1 2 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.073 14.494 25971 123 1 2 . 1 1 14 14 CYS H H 14 8.539 8.539 8.120 0.419 25971 124 1 2 . 1 1 15 15 SER N N 15 119.360 119.360 119.843 -0.483 25971 125 1 2 . 1 1 15 15 SER HA H 15 4.623 4.623 4.484 0.139 25971 126 1 2 . 1 1 15 15 SER CA C 15 57.394 57.394 59.404 -2.010 25971 127 1 2 . 1 1 15 15 SER CB C 15 63.882 63.882 63.599 0.283 25971 128 1 2 . 1 1 15 15 SER H H 15 9.184 9.184 8.833 0.351 25971 129 1 3 . 1 1 2 2 CYS N N 2 121.932 121.932 122.312 -0.380 25971 130 1 3 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.600 -0.005 25971 131 1 3 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.931 -4.824 25971 132 1 3 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.508 9.424 25971 133 1 3 . 1 1 2 2 CYS H H 2 8.107 8.107 7.784 0.323 25971 134 1 3 . 1 1 3 3 ALA N N 3 126.160 126.160 122.425 3.735 25971 135 1 3 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.113 -0.200 25971 136 1 3 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.579 -0.405 25971 137 1 3 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.010 0.312 25971 138 1 3 . 1 1 3 3 ALA H H 3 8.281 8.281 8.585 -0.304 25971 139 1 3 . 1 1 4 4 SER N N 4 114.350 114.350 116.596 -2.246 25971 140 1 3 . 1 1 4 4 SER HA H 4 4.068 4.068 4.012 0.056 25971 141 1 3 . 1 1 4 4 SER CA C 4 60.061 60.061 58.468 1.593 25971 142 1 3 . 1 1 4 4 SER CB C 4 62.898 62.898 62.649 0.249 25971 143 1 3 . 1 1 4 4 SER H H 4 8.292 8.292 8.865 -0.573 25971 144 1 3 . 1 1 5 5 GLY N N 5 112.193 112.193 106.105 6.088 25971 145 1 3 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.449 -0.248 25971 146 1 3 . 1 1 5 5 GLY H H 5 8.618 8.618 7.365 1.253 25971 147 1 3 . 1 1 6 6 CYS N N 6 118.252 118.252 117.174 1.078 25971 148 1 3 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.103 0.895 25971 149 1 3 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.321 -4.405 25971 150 1 3 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.894 19.147 25971 151 1 3 . 1 1 6 6 CYS H H 6 7.941 7.941 7.655 0.286 25971 152 1 3 . 1 1 7 7 ARG N N 7 121.253 121.253 121.600 -0.347 25971 153 1 3 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.510 -0.049 25971 154 1 3 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.858 0.182 25971 155 1 3 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.785 0.466 25971 156 1 3 . 1 1 7 7 ARG H H 7 8.626 8.626 8.275 0.351 25971 157 1 3 . 1 1 8 8 LYS N N 8 123.490 123.490 125.152 -1.662 25971 158 1 3 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.422 -0.061 25971 159 1 3 . 1 1 8 8 LYS CA C 8 56.880 56.880 57.575 -0.695 25971 160 1 3 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.181 -0.223 25971 161 1 3 . 1 1 8 8 LYS H H 8 8.450 8.450 8.656 -0.206 25971 162 1 3 . 1 1 9 9 LYS N N 9 124.147 124.147 121.050 3.097 25971 163 1 3 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.691 -0.396 25971 164 1 3 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.635 1.005 25971 165 1 3 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.596 -1.295 25971 166 1 3 . 1 1 9 9 LYS H H 9 8.035 8.035 8.100 -0.065 25971 167 1 3 . 1 1 10 10 ARG N N 10 122.770 122.770 121.855 0.915 25971 168 1 3 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.084 -0.169 25971 169 1 3 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.452 -0.275 25971 170 1 3 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.997 0.046 25971 171 1 3 . 1 1 10 10 ARG H H 10 8.587 8.587 9.025 -0.438 25971 172 1 3 . 1 1 11 11 HIS N N 11 115.588 115.588 114.742 0.846 25971 173 1 3 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.466 0.142 25971 174 1 3 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.614 -1.155 25971 175 1 3 . 1 1 11 11 HIS CB C 11 28.133 28.133 29.997 -1.864 25971 176 1 3 . 1 1 11 11 HIS H H 11 8.513 8.513 8.303 0.209 25971 177 1 3 . 1 1 12 12 GLY N N 12 108.461 108.461 107.286 1.175 25971 178 1 3 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.132 -0.114 25971 179 1 3 . 1 1 12 12 GLY H H 12 7.823 7.823 8.193 -0.370 25971 180 1 3 . 1 1 13 13 GLY N N 13 108.511 108.511 108.154 0.357 25971 181 1 3 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.550 0.071 25971 182 1 3 . 1 1 13 13 GLY H H 13 8.064 8.064 8.038 0.026 25971 183 1 3 . 1 1 14 14 CYS N N 14 118.343 118.343 118.007 0.336 25971 184 1 3 . 1 1 14 14 CYS HA H 14 5.069 5.069 4.713 0.356 25971 185 1 3 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.832 -2.954 25971 186 1 3 . 1 1 14 14 CYS CB C 14 43.567 43.567 28.477 15.089 25971 187 1 3 . 1 1 14 14 CYS H H 14 8.539 8.539 8.217 0.322 25971 188 1 3 . 1 1 15 15 SER N N 15 119.360 119.360 119.858 -0.498 25971 189 1 3 . 1 1 15 15 SER HA H 15 4.623 4.623 4.584 0.039 25971 190 1 3 . 1 1 15 15 SER CA C 15 57.394 57.394 59.103 -1.710 25971 191 1 3 . 1 1 15 15 SER CB C 15 63.882 63.882 63.600 0.282 25971 192 1 3 . 1 1 15 15 SER H H 15 9.184 9.184 8.860 0.324 25971 193 1 4 . 1 1 2 2 CYS N N 2 121.932 121.932 123.619 -1.687 25971 194 1 4 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.674 -0.079 25971 195 1 4 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.737 -4.630 25971 196 1 4 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.600 9.332 25971 197 1 4 . 1 1 2 2 CYS H H 2 8.107 8.107 7.826 0.281 25971 198 1 4 . 1 1 3 3 ALA N N 3 126.160 126.160 122.878 3.282 25971 199 1 4 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.027 -0.114 25971 200 1 4 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.726 -0.552 25971 201 1 4 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.017 0.305 25971 202 1 4 . 1 1 3 3 ALA H H 3 8.281 8.281 8.668 -0.387 25971 203 1 4 . 1 1 4 4 SER N N 4 114.350 114.350 116.739 -2.389 25971 204 1 4 . 1 1 4 4 SER HA H 4 4.068 4.068 3.985 0.083 25971 205 1 4 . 1 1 4 4 SER CA C 4 60.061 60.061 58.469 1.592 25971 206 1 4 . 1 1 4 4 SER CB C 4 62.898 62.898 62.659 0.239 25971 207 1 4 . 1 1 4 4 SER H H 4 8.292 8.292 8.837 -0.545 25971 208 1 4 . 1 1 5 5 GLY N N 5 112.193 112.193 106.120 6.073 25971 209 1 4 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.545 -0.344 25971 210 1 4 . 1 1 5 5 GLY H H 5 8.618 8.618 7.409 1.209 25971 211 1 4 . 1 1 6 6 CYS N N 6 118.252 118.252 116.931 1.321 25971 212 1 4 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.062 0.936 25971 213 1 4 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.312 -4.396 25971 214 1 4 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.541 19.500 25971 215 1 4 . 1 1 6 6 CYS H H 6 7.941 7.941 7.851 0.090 25971 216 1 4 . 1 1 7 7 ARG N N 7 121.253 121.253 121.481 -0.228 25971 217 1 4 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.485 -0.024 25971 218 1 4 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.672 -0.633 25971 219 1 4 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.902 0.349 25971 220 1 4 . 1 1 7 7 ARG H H 7 8.626 8.626 8.406 0.220 25971 221 1 4 . 1 1 8 8 LYS N N 8 123.490 123.490 122.155 1.335 25971 222 1 4 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.941 -0.580 25971 223 1 4 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.147 0.733 25971 224 1 4 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.932 -0.974 25971 225 1 4 . 1 1 8 8 LYS H H 8 8.450 8.450 8.416 0.034 25971 226 1 4 . 1 1 9 9 LYS N N 9 124.147 124.147 120.236 3.911 25971 227 1 4 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.673 -0.378 25971 228 1 4 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.641 0.999 25971 229 1 4 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.526 -1.226 25971 230 1 4 . 1 1 9 9 LYS H H 9 8.035 8.035 8.341 -0.306 25971 231 1 4 . 1 1 10 10 ARG N N 10 122.770 122.770 122.432 0.338 25971 232 1 4 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.131 -0.216 25971 233 1 4 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.569 -0.392 25971 234 1 4 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.811 0.232 25971 235 1 4 . 1 1 10 10 ARG H H 10 8.587 8.587 8.949 -0.362 25971 236 1 4 . 1 1 11 11 HIS N N 11 115.588 115.588 113.858 1.730 25971 237 1 4 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.411 0.197 25971 238 1 4 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.149 -0.690 25971 239 1 4 . 1 1 11 11 HIS CB C 11 28.133 28.133 29.986 -1.853 25971 240 1 4 . 1 1 11 11 HIS H H 11 8.513 8.513 8.355 0.158 25971 241 1 4 . 1 1 12 12 GLY N N 12 108.461 108.461 106.914 1.547 25971 242 1 4 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.118 -0.100 25971 243 1 4 . 1 1 12 12 GLY H H 12 7.823 7.823 8.097 -0.274 25971 244 1 4 . 1 1 13 13 GLY N N 13 108.511 108.511 108.122 0.389 25971 245 1 4 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.513 0.108 25971 246 1 4 . 1 1 13 13 GLY H H 13 8.064 8.064 8.061 0.003 25971 247 1 4 . 1 1 14 14 CYS N N 14 118.343 118.343 117.076 1.267 25971 248 1 4 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.234 -0.165 25971 249 1 4 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.444 -2.567 25971 250 1 4 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.660 13.907 25971 251 1 4 . 1 1 14 14 CYS H H 14 8.539 8.539 8.149 0.390 25971 252 1 4 . 1 1 15 15 SER N N 15 119.360 119.360 119.335 0.025 25971 253 1 4 . 1 1 15 15 SER HA H 15 4.623 4.623 4.706 -0.083 25971 254 1 4 . 1 1 15 15 SER CA C 15 57.394 57.394 57.938 -0.544 25971 255 1 4 . 1 1 15 15 SER CB C 15 63.882 63.882 62.713 1.169 25971 256 1 4 . 1 1 15 15 SER H H 15 9.184 9.184 8.786 0.398 25971 257 1 5 . 1 1 2 2 CYS N N 2 121.932 121.932 123.567 -1.635 25971 258 1 5 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.583 0.012 25971 259 1 5 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.808 -4.701 25971 260 1 5 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.358 9.574 25971 261 1 5 . 1 1 2 2 CYS H H 2 8.107 8.107 7.795 0.312 25971 262 1 5 . 1 1 3 3 ALA N N 3 126.160 126.160 122.713 3.447 25971 263 1 5 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.049 -0.136 25971 264 1 5 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.572 -0.398 25971 265 1 5 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.029 0.293 25971 266 1 5 . 1 1 3 3 ALA H H 3 8.281 8.281 8.587 -0.306 25971 267 1 5 . 1 1 4 4 SER N N 4 114.350 114.350 116.782 -2.432 25971 268 1 5 . 1 1 4 4 SER HA H 4 4.068 4.068 4.015 0.053 25971 269 1 5 . 1 1 4 4 SER CA C 4 60.061 60.061 58.442 1.619 25971 270 1 5 . 1 1 4 4 SER CB C 4 62.898 62.898 62.680 0.218 25971 271 1 5 . 1 1 4 4 SER H H 4 8.292 8.292 8.864 -0.572 25971 272 1 5 . 1 1 5 5 GLY N N 5 112.193 112.193 106.277 5.916 25971 273 1 5 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.538 -0.337 25971 274 1 5 . 1 1 5 5 GLY H H 5 8.618 8.618 7.398 1.220 25971 275 1 5 . 1 1 6 6 CYS N N 6 118.252 118.252 116.857 1.395 25971 276 1 5 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.033 0.965 25971 277 1 5 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.239 -4.323 25971 278 1 5 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.503 19.538 25971 279 1 5 . 1 1 6 6 CYS H H 6 7.941 7.941 7.918 0.023 25971 280 1 5 . 1 1 7 7 ARG N N 7 121.253 121.253 120.852 0.401 25971 281 1 5 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.524 -0.063 25971 282 1 5 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.292 0.747 25971 283 1 5 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.768 0.484 25971 284 1 5 . 1 1 7 7 ARG H H 7 8.626 8.626 8.115 0.511 25971 285 1 5 . 1 1 8 8 LYS N N 8 123.490 123.490 122.369 1.121 25971 286 1 5 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.874 -0.513 25971 287 1 5 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.242 0.638 25971 288 1 5 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.717 -0.759 25971 289 1 5 . 1 1 8 8 LYS H H 8 8.450 8.450 8.429 0.021 25971 290 1 5 . 1 1 9 9 LYS N N 9 124.147 124.147 121.599 2.548 25971 291 1 5 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.693 -0.398 25971 292 1 5 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.596 1.044 25971 293 1 5 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.353 -1.052 25971 294 1 5 . 1 1 9 9 LYS H H 9 8.035 8.035 8.245 -0.210 25971 295 1 5 . 1 1 10 10 ARG N N 10 122.770 122.770 121.785 0.985 25971 296 1 5 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.100 -0.185 25971 297 1 5 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.549 -0.372 25971 298 1 5 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.155 -0.112 25971 299 1 5 . 1 1 10 10 ARG H H 10 8.587 8.587 8.930 -0.343 25971 300 1 5 . 1 1 11 11 HIS N N 11 115.588 115.588 113.880 1.708 25971 301 1 5 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.431 0.177 25971 302 1 5 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.604 -1.145 25971 303 1 5 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.060 -1.927 25971 304 1 5 . 1 1 11 11 HIS H H 11 8.513 8.513 8.516 -0.003 25971 305 1 5 . 1 1 12 12 GLY N N 12 108.461 108.461 107.112 1.349 25971 306 1 5 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.120 -0.102 25971 307 1 5 . 1 1 12 12 GLY H H 12 7.823 7.823 8.134 -0.311 25971 308 1 5 . 1 1 13 13 GLY N N 13 108.511 108.511 108.115 0.396 25971 309 1 5 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.498 0.122 25971 310 1 5 . 1 1 13 13 GLY H H 13 8.064 8.064 8.049 0.015 25971 311 1 5 . 1 1 14 14 CYS N N 14 118.343 118.343 117.348 0.995 25971 312 1 5 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.237 -0.168 25971 313 1 5 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.562 -2.684 25971 314 1 5 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.100 14.467 25971 315 1 5 . 1 1 14 14 CYS H H 14 8.539 8.539 8.142 0.397 25971 316 1 5 . 1 1 15 15 SER N N 15 119.360 119.360 119.576 -0.216 25971 317 1 5 . 1 1 15 15 SER HA H 15 4.623 4.623 4.640 -0.017 25971 318 1 5 . 1 1 15 15 SER CA C 15 57.394 57.394 58.928 -1.534 25971 319 1 5 . 1 1 15 15 SER CB C 15 63.882 63.882 63.282 0.600 25971 320 1 5 . 1 1 15 15 SER H H 15 9.184 9.184 8.784 0.400 25971 321 1 6 . 1 1 2 2 CYS N N 2 121.932 121.932 123.678 -1.746 25971 322 1 6 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.682 -0.087 25971 323 1 6 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.595 -4.488 25971 324 1 6 . 1 1 2 2 CYS CB C 2 40.932 40.932 30.872 10.060 25971 325 1 6 . 1 1 2 2 CYS H H 2 8.107 8.107 8.232 -0.125 25971 326 1 6 . 1 1 3 3 ALA N N 3 126.160 126.160 122.861 3.299 25971 327 1 6 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.084 -0.171 25971 328 1 6 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.908 -0.735 25971 329 1 6 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.957 0.365 25971 330 1 6 . 1 1 3 3 ALA H H 3 8.281 8.281 8.584 -0.303 25971 331 1 6 . 1 1 4 4 SER N N 4 114.350 114.350 116.954 -2.604 25971 332 1 6 . 1 1 4 4 SER HA H 4 4.068 4.068 4.055 0.013 25971 333 1 6 . 1 1 4 4 SER CA C 4 60.061 60.061 58.503 1.558 25971 334 1 6 . 1 1 4 4 SER CB C 4 62.898 62.898 62.674 0.224 25971 335 1 6 . 1 1 4 4 SER H H 4 8.292 8.292 8.955 -0.663 25971 336 1 6 . 1 1 5 5 GLY N N 5 112.193 112.193 106.016 6.177 25971 337 1 6 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.473 -0.272 25971 338 1 6 . 1 1 5 5 GLY H H 5 8.618 8.618 7.294 1.324 25971 339 1 6 . 1 1 6 6 CYS N N 6 118.252 118.252 118.072 0.180 25971 340 1 6 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.051 0.947 25971 341 1 6 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.932 -5.016 25971 342 1 6 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.696 19.345 25971 343 1 6 . 1 1 6 6 CYS H H 6 7.941 7.941 7.641 0.300 25971 344 1 6 . 1 1 7 7 ARG N N 7 121.253 121.253 120.410 0.843 25971 345 1 6 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.532 -0.071 25971 346 1 6 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.256 -0.217 25971 347 1 6 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.495 -0.243 25971 348 1 6 . 1 1 7 7 ARG H H 7 8.626 8.626 7.907 0.719 25971 349 1 6 . 1 1 8 8 LYS N N 8 123.490 123.490 122.282 1.208 25971 350 1 6 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.806 -0.445 25971 351 1 6 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.409 0.471 25971 352 1 6 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.627 -0.669 25971 353 1 6 . 1 1 8 8 LYS H H 8 8.450 8.450 8.459 -0.009 25971 354 1 6 . 1 1 9 9 LYS N N 9 124.147 124.147 121.245 2.902 25971 355 1 6 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.604 -0.309 25971 356 1 6 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.767 0.873 25971 357 1 6 . 1 1 9 9 LYS CB C 9 33.301 33.301 33.873 -0.572 25971 358 1 6 . 1 1 9 9 LYS H H 9 8.035 8.035 8.403 -0.368 25971 359 1 6 . 1 1 10 10 ARG N N 10 122.770 122.770 121.809 0.961 25971 360 1 6 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.085 -0.170 25971 361 1 6 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.554 -0.377 25971 362 1 6 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.924 0.119 25971 363 1 6 . 1 1 10 10 ARG H H 10 8.587 8.587 9.003 -0.416 25971 364 1 6 . 1 1 11 11 HIS N N 11 115.588 115.588 114.519 1.069 25971 365 1 6 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.445 0.163 25971 366 1 6 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.558 -1.099 25971 367 1 6 . 1 1 11 11 HIS CB C 11 28.133 28.133 29.915 -1.782 25971 368 1 6 . 1 1 11 11 HIS H H 11 8.513 8.513 8.430 0.083 25971 369 1 6 . 1 1 12 12 GLY N N 12 108.461 108.461 106.954 1.507 25971 370 1 6 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.139 -0.121 25971 371 1 6 . 1 1 12 12 GLY H H 12 7.823 7.823 8.093 -0.270 25971 372 1 6 . 1 1 13 13 GLY N N 13 108.511 108.511 107.566 0.945 25971 373 1 6 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.478 0.143 25971 374 1 6 . 1 1 13 13 GLY H H 13 8.064 8.064 7.962 0.102 25971 375 1 6 . 1 1 14 14 CYS N N 14 118.343 118.343 117.693 0.650 25971 376 1 6 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.216 -0.147 25971 377 1 6 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.516 -2.638 25971 378 1 6 . 1 1 14 14 CYS CB C 14 43.567 43.567 28.919 14.648 25971 379 1 6 . 1 1 14 14 CYS H H 14 8.539 8.539 8.195 0.344 25971 380 1 6 . 1 1 15 15 SER N N 15 119.360 119.360 119.499 -0.139 25971 381 1 6 . 1 1 15 15 SER HA H 15 4.623 4.623 4.669 -0.046 25971 382 1 6 . 1 1 15 15 SER CA C 15 57.394 57.394 58.828 -1.434 25971 383 1 6 . 1 1 15 15 SER CB C 15 63.882 63.882 63.909 -0.027 25971 384 1 6 . 1 1 15 15 SER H H 15 9.184 9.184 8.966 0.218 25971 385 1 7 . 1 1 2 2 CYS N N 2 121.932 121.932 124.209 -2.277 25971 386 1 7 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.665 -0.070 25971 387 1 7 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.668 -4.561 25971 388 1 7 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.125 9.807 25971 389 1 7 . 1 1 2 2 CYS H H 2 8.107 8.107 8.215 -0.108 25971 390 1 7 . 1 1 3 3 ALA N N 3 126.160 126.160 122.971 3.189 25971 391 1 7 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.076 -0.163 25971 392 1 7 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.782 -0.608 25971 393 1 7 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.024 0.298 25971 394 1 7 . 1 1 3 3 ALA H H 3 8.281 8.281 8.601 -0.320 25971 395 1 7 . 1 1 4 4 SER N N 4 114.350 114.350 116.902 -2.552 25971 396 1 7 . 1 1 4 4 SER HA H 4 4.068 4.068 4.055 0.013 25971 397 1 7 . 1 1 4 4 SER CA C 4 60.061 60.061 58.898 1.163 25971 398 1 7 . 1 1 4 4 SER CB C 4 62.898 62.898 62.614 0.284 25971 399 1 7 . 1 1 4 4 SER H H 4 8.292 8.292 8.919 -0.627 25971 400 1 7 . 1 1 5 5 GLY N N 5 112.193 112.193 106.456 5.737 25971 401 1 7 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.621 -0.420 25971 402 1 7 . 1 1 5 5 GLY H H 5 8.618 8.618 7.351 1.267 25971 403 1 7 . 1 1 6 6 CYS N N 6 118.252 118.252 117.713 0.539 25971 404 1 7 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.071 0.927 25971 405 1 7 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.697 -4.781 25971 406 1 7 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.747 19.294 25971 407 1 7 . 1 1 6 6 CYS H H 6 7.941 7.941 7.700 0.241 25971 408 1 7 . 1 1 7 7 ARG N N 7 121.253 121.253 120.556 0.697 25971 409 1 7 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.510 -0.049 25971 410 1 7 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.442 -0.403 25971 411 1 7 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.204 0.048 25971 412 1 7 . 1 1 7 7 ARG H H 7 8.626 8.626 7.916 0.710 25971 413 1 7 . 1 1 8 8 LYS N N 8 123.490 123.490 121.588 1.902 25971 414 1 7 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.813 -0.452 25971 415 1 7 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.160 0.720 25971 416 1 7 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.951 -0.993 25971 417 1 7 . 1 1 8 8 LYS H H 8 8.450 8.450 8.438 0.012 25971 418 1 7 . 1 1 9 9 LYS N N 9 124.147 124.147 119.703 4.444 25971 419 1 7 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.612 -0.317 25971 420 1 7 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.850 0.790 25971 421 1 7 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.305 -1.004 25971 422 1 7 . 1 1 9 9 LYS H H 9 8.035 8.035 8.298 -0.263 25971 423 1 7 . 1 1 10 10 ARG N N 10 122.770 122.770 122.091 0.679 25971 424 1 7 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.087 -0.172 25971 425 1 7 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.395 -0.218 25971 426 1 7 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.028 0.015 25971 427 1 7 . 1 1 10 10 ARG H H 10 8.587 8.587 9.038 -0.451 25971 428 1 7 . 1 1 11 11 HIS N N 11 115.588 115.588 114.803 0.785 25971 429 1 7 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.467 0.141 25971 430 1 7 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.584 -1.125 25971 431 1 7 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.011 -1.878 25971 432 1 7 . 1 1 11 11 HIS H H 11 8.513 8.513 8.282 0.231 25971 433 1 7 . 1 1 12 12 GLY N N 12 108.461 108.461 107.396 1.065 25971 434 1 7 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.136 -0.118 25971 435 1 7 . 1 1 12 12 GLY H H 12 7.823 7.823 8.202 -0.379 25971 436 1 7 . 1 1 13 13 GLY N N 13 108.511 108.511 108.051 0.460 25971 437 1 7 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.441 0.180 25971 438 1 7 . 1 1 13 13 GLY H H 13 8.064 8.064 8.053 0.011 25971 439 1 7 . 1 1 14 14 CYS N N 14 118.343 118.343 116.790 1.553 25971 440 1 7 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.357 -0.288 25971 441 1 7 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.453 -2.575 25971 442 1 7 . 1 1 14 14 CYS CB C 14 43.567 43.567 30.626 12.941 25971 443 1 7 . 1 1 14 14 CYS H H 14 8.539 8.539 8.106 0.433 25971 444 1 7 . 1 1 15 15 SER N N 15 119.360 119.360 117.723 1.637 25971 445 1 7 . 1 1 15 15 SER HA H 15 4.623 4.623 4.860 -0.237 25971 446 1 7 . 1 1 15 15 SER CA C 15 57.394 57.394 57.344 0.050 25971 447 1 7 . 1 1 15 15 SER CB C 15 63.882 63.882 63.747 0.135 25971 448 1 7 . 1 1 15 15 SER H H 15 9.184 9.184 8.838 0.346 25971 449 1 8 . 1 1 2 2 CYS N N 2 121.932 121.932 123.281 -1.349 25971 450 1 8 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.634 -0.039 25971 451 1 8 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.825 -4.718 25971 452 1 8 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.609 9.323 25971 453 1 8 . 1 1 2 2 CYS H H 2 8.107 8.107 7.973 0.134 25971 454 1 8 . 1 1 3 3 ALA N N 3 126.160 126.160 122.971 3.189 25971 455 1 8 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.057 -0.144 25971 456 1 8 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.932 -0.758 25971 457 1 8 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.987 0.335 25971 458 1 8 . 1 1 3 3 ALA H H 3 8.281 8.281 8.601 -0.320 25971 459 1 8 . 1 1 4 4 SER N N 4 114.350 114.350 117.183 -2.833 25971 460 1 8 . 1 1 4 4 SER HA H 4 4.068 4.068 4.060 0.008 25971 461 1 8 . 1 1 4 4 SER CA C 4 60.061 60.061 59.328 0.733 25971 462 1 8 . 1 1 4 4 SER CB C 4 62.898 62.898 62.662 0.236 25971 463 1 8 . 1 1 4 4 SER H H 4 8.292 8.292 8.850 -0.558 25971 464 1 8 . 1 1 5 5 GLY N N 5 112.193 112.193 106.420 5.773 25971 465 1 8 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.654 -0.453 25971 466 1 8 . 1 1 5 5 GLY H H 5 8.618 8.618 7.413 1.205 25971 467 1 8 . 1 1 6 6 CYS N N 6 118.252 118.252 117.849 0.403 25971 468 1 8 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.055 0.943 25971 469 1 8 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.873 -4.957 25971 470 1 8 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.667 19.374 25971 471 1 8 . 1 1 6 6 CYS H H 6 7.941 7.941 7.724 0.217 25971 472 1 8 . 1 1 7 7 ARG N N 7 121.253 121.253 120.425 0.828 25971 473 1 8 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.527 -0.066 25971 474 1 8 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.378 -0.339 25971 475 1 8 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.352 -0.100 25971 476 1 8 . 1 1 7 7 ARG H H 7 8.626 8.626 7.928 0.698 25971 477 1 8 . 1 1 8 8 LYS N N 8 123.490 123.490 121.457 2.033 25971 478 1 8 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.745 -0.384 25971 479 1 8 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.198 0.682 25971 480 1 8 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.838 -0.880 25971 481 1 8 . 1 1 8 8 LYS H H 8 8.450 8.450 8.372 0.078 25971 482 1 8 . 1 1 9 9 LYS N N 9 124.147 124.147 119.871 4.276 25971 483 1 8 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.625 -0.330 25971 484 1 8 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.801 0.839 25971 485 1 8 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.632 -1.331 25971 486 1 8 . 1 1 9 9 LYS H H 9 8.035 8.035 8.158 -0.123 25971 487 1 8 . 1 1 10 10 ARG N N 10 122.770 122.770 122.469 0.301 25971 488 1 8 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.112 -0.197 25971 489 1 8 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.208 -0.031 25971 490 1 8 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.520 0.523 25971 491 1 8 . 1 1 10 10 ARG H H 10 8.587 8.587 8.835 -0.248 25971 492 1 8 . 1 1 11 11 HIS N N 11 115.588 115.588 113.920 1.668 25971 493 1 8 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.426 0.182 25971 494 1 8 . 1 1 11 11 HIS CA C 11 55.459 55.459 55.980 -0.521 25971 495 1 8 . 1 1 11 11 HIS CB C 11 28.133 28.133 29.917 -1.784 25971 496 1 8 . 1 1 11 11 HIS H H 11 8.513 8.513 8.159 0.354 25971 497 1 8 . 1 1 12 12 GLY N N 12 108.461 108.461 106.805 1.656 25971 498 1 8 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.102 -0.084 25971 499 1 8 . 1 1 12 12 GLY H H 12 7.823 7.823 8.128 -0.305 25971 500 1 8 . 1 1 13 13 GLY N N 13 108.511 108.511 108.050 0.461 25971 501 1 8 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.419 0.202 25971 502 1 8 . 1 1 13 13 GLY H H 13 8.064 8.064 8.066 -0.002 25971 503 1 8 . 1 1 14 14 CYS N N 14 118.343 118.343 117.535 0.808 25971 504 1 8 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.185 -0.116 25971 505 1 8 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.467 -2.589 25971 506 1 8 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.503 14.064 25971 507 1 8 . 1 1 14 14 CYS H H 14 8.539 8.539 8.186 0.353 25971 508 1 8 . 1 1 15 15 SER N N 15 119.360 119.360 119.228 0.132 25971 509 1 8 . 1 1 15 15 SER HA H 15 4.623 4.623 4.706 -0.083 25971 510 1 8 . 1 1 15 15 SER CA C 15 57.394 57.394 58.445 -1.051 25971 511 1 8 . 1 1 15 15 SER CB C 15 63.882 63.882 63.573 0.309 25971 512 1 8 . 1 1 15 15 SER H H 15 9.184 9.184 8.696 0.488 25971 513 1 9 . 1 1 2 2 CYS N N 2 121.932 121.932 121.656 0.276 25971 514 1 9 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.665 -0.070 25971 515 1 9 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.532 -4.425 25971 516 1 9 . 1 1 2 2 CYS CB C 2 40.932 40.932 32.098 8.834 25971 517 1 9 . 1 1 2 2 CYS H H 2 8.107 8.107 7.801 0.306 25971 518 1 9 . 1 1 3 3 ALA N N 3 126.160 126.160 122.409 3.751 25971 519 1 9 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.062 -0.149 25971 520 1 9 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.087 -0.913 25971 521 1 9 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.934 0.388 25971 522 1 9 . 1 1 3 3 ALA H H 3 8.281 8.281 8.582 -0.301 25971 523 1 9 . 1 1 4 4 SER N N 4 114.350 114.350 116.722 -2.372 25971 524 1 9 . 1 1 4 4 SER HA H 4 4.068 4.068 4.049 0.019 25971 525 1 9 . 1 1 4 4 SER CA C 4 60.061 60.061 58.676 1.385 25971 526 1 9 . 1 1 4 4 SER CB C 4 62.898 62.898 62.779 0.119 25971 527 1 9 . 1 1 4 4 SER H H 4 8.292 8.292 8.902 -0.610 25971 528 1 9 . 1 1 5 5 GLY N N 5 112.193 112.193 106.070 6.123 25971 529 1 9 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.459 -0.258 25971 530 1 9 . 1 1 5 5 GLY H H 5 8.618 8.618 7.394 1.224 25971 531 1 9 . 1 1 6 6 CYS N N 6 118.252 118.252 117.246 1.006 25971 532 1 9 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.021 0.977 25971 533 1 9 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.431 -4.515 25971 534 1 9 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.755 19.286 25971 535 1 9 . 1 1 6 6 CYS H H 6 7.941 7.941 7.594 0.347 25971 536 1 9 . 1 1 7 7 ARG N N 7 121.253 121.253 120.585 0.668 25971 537 1 9 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.539 -0.078 25971 538 1 9 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.257 -0.218 25971 539 1 9 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.115 0.137 25971 540 1 9 . 1 1 7 7 ARG H H 7 8.626 8.626 7.979 0.647 25971 541 1 9 . 1 1 8 8 LYS N N 8 123.490 123.490 122.392 1.098 25971 542 1 9 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.808 -0.447 25971 543 1 9 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.167 0.713 25971 544 1 9 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.793 -0.835 25971 545 1 9 . 1 1 8 8 LYS H H 8 8.450 8.450 8.427 0.023 25971 546 1 9 . 1 1 9 9 LYS N N 9 124.147 124.147 120.475 3.672 25971 547 1 9 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.761 -0.466 25971 548 1 9 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.732 0.908 25971 549 1 9 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.965 -1.664 25971 550 1 9 . 1 1 9 9 LYS H H 9 8.035 8.035 8.283 -0.248 25971 551 1 9 . 1 1 10 10 ARG N N 10 122.770 122.770 122.399 0.371 25971 552 1 9 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.061 -0.146 25971 553 1 9 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.413 -0.236 25971 554 1 9 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.514 0.529 25971 555 1 9 . 1 1 10 10 ARG H H 10 8.587 8.587 9.083 -0.496 25971 556 1 9 . 1 1 11 11 HIS N N 11 115.588 115.588 116.169 -0.581 25971 557 1 9 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.497 0.111 25971 558 1 9 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.617 -1.158 25971 559 1 9 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.036 -1.903 25971 560 1 9 . 1 1 11 11 HIS H H 11 8.513 8.513 8.261 0.252 25971 561 1 9 . 1 1 12 12 GLY N N 12 108.461 108.461 107.526 0.935 25971 562 1 9 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.149 -0.131 25971 563 1 9 . 1 1 12 12 GLY H H 12 7.823 7.823 8.172 -0.349 25971 564 1 9 . 1 1 13 13 GLY N N 13 108.511 108.511 108.148 0.363 25971 565 1 9 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.599 0.022 25971 566 1 9 . 1 1 13 13 GLY H H 13 8.064 8.064 8.037 0.027 25971 567 1 9 . 1 1 14 14 CYS N N 14 118.343 118.343 117.365 0.978 25971 568 1 9 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.195 -0.126 25971 569 1 9 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.516 -2.638 25971 570 1 9 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.056 14.511 25971 571 1 9 . 1 1 14 14 CYS H H 14 8.539 8.539 8.128 0.411 25971 572 1 9 . 1 1 15 15 SER N N 15 119.360 119.360 119.698 -0.338 25971 573 1 9 . 1 1 15 15 SER HA H 15 4.623 4.623 4.531 0.092 25971 574 1 9 . 1 1 15 15 SER CA C 15 57.394 57.394 58.538 -1.144 25971 575 1 9 . 1 1 15 15 SER CB C 15 63.882 63.882 62.872 1.010 25971 576 1 9 . 1 1 15 15 SER H H 15 9.184 9.184 8.710 0.474 25971 577 1 10 . 1 1 2 2 CYS N N 2 121.932 121.932 124.183 -2.251 25971 578 1 10 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.647 -0.052 25971 579 1 10 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.668 -4.561 25971 580 1 10 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.297 9.635 25971 581 1 10 . 1 1 2 2 CYS H H 2 8.107 8.107 8.205 -0.098 25971 582 1 10 . 1 1 3 3 ALA N N 3 126.160 126.160 123.171 2.989 25971 583 1 10 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.016 -0.103 25971 584 1 10 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.964 -0.790 25971 585 1 10 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.999 0.323 25971 586 1 10 . 1 1 3 3 ALA H H 3 8.281 8.281 8.595 -0.314 25971 587 1 10 . 1 1 4 4 SER N N 4 114.350 114.350 117.447 -3.097 25971 588 1 10 . 1 1 4 4 SER HA H 4 4.068 4.068 4.076 -0.008 25971 589 1 10 . 1 1 4 4 SER CA C 4 60.061 60.061 59.342 0.719 25971 590 1 10 . 1 1 4 4 SER CB C 4 62.898 62.898 62.703 0.195 25971 591 1 10 . 1 1 4 4 SER H H 4 8.292 8.292 8.865 -0.573 25971 592 1 10 . 1 1 5 5 GLY N N 5 112.193 112.193 106.634 5.559 25971 593 1 10 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.632 -0.431 25971 594 1 10 . 1 1 5 5 GLY H H 5 8.618 8.618 7.382 1.236 25971 595 1 10 . 1 1 6 6 CYS N N 6 118.252 118.252 117.398 0.854 25971 596 1 10 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.034 0.964 25971 597 1 10 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.543 -4.627 25971 598 1 10 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.626 19.415 25971 599 1 10 . 1 1 6 6 CYS H H 6 7.941 7.941 7.764 0.177 25971 600 1 10 . 1 1 7 7 ARG N N 7 121.253 121.253 120.390 0.863 25971 601 1 10 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.507 -0.046 25971 602 1 10 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.363 -0.324 25971 603 1 10 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.631 0.621 25971 604 1 10 . 1 1 7 7 ARG H H 7 8.626 8.626 7.935 0.691 25971 605 1 10 . 1 1 8 8 LYS N N 8 123.490 123.490 121.091 2.399 25971 606 1 10 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.653 -0.292 25971 607 1 10 . 1 1 8 8 LYS CA C 8 56.880 56.880 55.920 0.960 25971 608 1 10 . 1 1 8 8 LYS CB C 8 32.958 32.958 34.071 -1.113 25971 609 1 10 . 1 1 8 8 LYS H H 8 8.450 8.450 8.384 0.066 25971 610 1 10 . 1 1 9 9 LYS N N 9 124.147 124.147 120.565 3.582 25971 611 1 10 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.703 -0.408 25971 612 1 10 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.869 0.771 25971 613 1 10 . 1 1 9 9 LYS CB C 9 33.301 33.301 35.306 -2.005 25971 614 1 10 . 1 1 9 9 LYS H H 9 8.035 8.035 8.191 -0.156 25971 615 1 10 . 1 1 10 10 ARG N N 10 122.770 122.770 125.050 -2.280 25971 616 1 10 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.063 -0.148 25971 617 1 10 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.295 -0.118 25971 618 1 10 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.358 0.685 25971 619 1 10 . 1 1 10 10 ARG H H 10 8.587 8.587 8.900 -0.313 25971 620 1 10 . 1 1 11 11 HIS N N 11 115.588 115.588 115.506 0.082 25971 621 1 10 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.491 0.117 25971 622 1 10 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.645 -1.186 25971 623 1 10 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.024 -1.891 25971 624 1 10 . 1 1 11 11 HIS H H 11 8.513 8.513 8.303 0.210 25971 625 1 10 . 1 1 12 12 GLY N N 12 108.461 108.461 107.942 0.519 25971 626 1 10 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.155 -0.137 25971 627 1 10 . 1 1 12 12 GLY H H 12 7.823 7.823 8.335 -0.512 25971 628 1 10 . 1 1 13 13 GLY N N 13 108.511 108.511 107.284 1.227 25971 629 1 10 . 1 1 13 13 GLY CA C 13 44.621 44.621 43.975 0.646 25971 630 1 10 . 1 1 13 13 GLY H H 13 8.064 8.064 7.939 0.125 25971 631 1 10 . 1 1 14 14 CYS N N 14 118.343 118.343 116.965 1.378 25971 632 1 10 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.200 -0.131 25971 633 1 10 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.348 -2.470 25971 634 1 10 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.858 13.709 25971 635 1 10 . 1 1 14 14 CYS H H 14 8.539 8.539 8.121 0.418 25971 636 1 10 . 1 1 15 15 SER N N 15 119.360 119.360 119.142 0.218 25971 637 1 10 . 1 1 15 15 SER HA H 15 4.623 4.623 4.618 0.005 25971 638 1 10 . 1 1 15 15 SER CA C 15 57.394 57.394 58.202 -0.808 25971 639 1 10 . 1 1 15 15 SER CB C 15 63.882 63.882 62.773 1.109 25971 640 1 10 . 1 1 15 15 SER H H 15 9.184 9.184 8.614 0.570 25971 641 1 11 . 1 1 2 2 CYS N N 2 121.932 121.932 123.404 -1.472 25971 642 1 11 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.711 -0.116 25971 643 1 11 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.606 -4.499 25971 644 1 11 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.608 9.324 25971 645 1 11 . 1 1 2 2 CYS H H 2 8.107 8.107 7.822 0.285 25971 646 1 11 . 1 1 3 3 ALA N N 3 126.160 126.160 123.351 2.809 25971 647 1 11 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.072 -0.159 25971 648 1 11 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.877 -0.702 25971 649 1 11 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.027 0.295 25971 650 1 11 . 1 1 3 3 ALA H H 3 8.281 8.281 8.671 -0.390 25971 651 1 11 . 1 1 4 4 SER N N 4 114.350 114.350 117.226 -2.876 25971 652 1 11 . 1 1 4 4 SER HA H 4 4.068 4.068 4.041 0.027 25971 653 1 11 . 1 1 4 4 SER CA C 4 60.061 60.061 59.292 0.769 25971 654 1 11 . 1 1 4 4 SER CB C 4 62.898 62.898 62.703 0.195 25971 655 1 11 . 1 1 4 4 SER H H 4 8.292 8.292 8.849 -0.557 25971 656 1 11 . 1 1 5 5 GLY N N 5 112.193 112.193 106.596 5.597 25971 657 1 11 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.656 -0.455 25971 658 1 11 . 1 1 5 5 GLY H H 5 8.618 8.618 7.416 1.202 25971 659 1 11 . 1 1 6 6 CYS N N 6 118.252 118.252 116.960 1.292 25971 660 1 11 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.052 0.946 25971 661 1 11 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.252 -4.336 25971 662 1 11 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.609 19.432 25971 663 1 11 . 1 1 6 6 CYS H H 6 7.941 7.941 7.855 0.086 25971 664 1 11 . 1 1 7 7 ARG N N 7 121.253 121.253 121.385 -0.132 25971 665 1 11 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.522 -0.061 25971 666 1 11 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.374 -0.335 25971 667 1 11 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.299 -0.047 25971 668 1 11 . 1 1 7 7 ARG H H 7 8.626 8.626 8.111 0.515 25971 669 1 11 . 1 1 8 8 LYS N N 8 123.490 123.490 123.033 0.457 25971 670 1 11 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.841 -0.480 25971 671 1 11 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.537 0.343 25971 672 1 11 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.637 -0.679 25971 673 1 11 . 1 1 8 8 LYS H H 8 8.450 8.450 8.489 -0.039 25971 674 1 11 . 1 1 9 9 LYS N N 9 124.147 124.147 120.642 3.505 25971 675 1 11 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.562 -0.267 25971 676 1 11 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.737 0.903 25971 677 1 11 . 1 1 9 9 LYS CB C 9 33.301 33.301 33.831 -0.530 25971 678 1 11 . 1 1 9 9 LYS H H 9 8.035 8.035 8.321 -0.286 25971 679 1 11 . 1 1 10 10 ARG N N 10 122.770 122.770 121.791 0.979 25971 680 1 11 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.117 -0.202 25971 681 1 11 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.599 -0.422 25971 682 1 11 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.108 -0.066 25971 683 1 11 . 1 1 10 10 ARG H H 10 8.587 8.587 8.876 -0.289 25971 684 1 11 . 1 1 11 11 HIS N N 11 115.588 115.588 113.898 1.690 25971 685 1 11 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.437 0.171 25971 686 1 11 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.134 -0.675 25971 687 1 11 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.020 -1.887 25971 688 1 11 . 1 1 11 11 HIS H H 11 8.513 8.513 8.439 0.074 25971 689 1 11 . 1 1 12 12 GLY N N 12 108.461 108.461 106.863 1.598 25971 690 1 11 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.102 -0.084 25971 691 1 11 . 1 1 12 12 GLY H H 12 7.823 7.823 8.005 -0.182 25971 692 1 11 . 1 1 13 13 GLY N N 13 108.511 108.511 108.294 0.217 25971 693 1 11 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.728 -0.107 25971 694 1 11 . 1 1 13 13 GLY H H 13 8.064 8.064 8.068 -0.004 25971 695 1 11 . 1 1 14 14 CYS N N 14 118.343 118.343 117.510 0.833 25971 696 1 11 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.207 -0.138 25971 697 1 11 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.584 -2.706 25971 698 1 11 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.433 14.134 25971 699 1 11 . 1 1 14 14 CYS H H 14 8.539 8.539 8.170 0.369 25971 700 1 11 . 1 1 15 15 SER N N 15 119.360 119.360 119.428 -0.068 25971 701 1 11 . 1 1 15 15 SER HA H 15 4.623 4.623 4.738 -0.115 25971 702 1 11 . 1 1 15 15 SER CA C 15 57.394 57.394 58.157 -0.763 25971 703 1 11 . 1 1 15 15 SER CB C 15 63.882 63.882 63.245 0.637 25971 704 1 11 . 1 1 15 15 SER H H 15 9.184 9.184 8.894 0.290 25971 705 1 12 . 1 1 2 2 CYS N N 2 121.932 121.932 123.171 -1.239 25971 706 1 12 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.653 -0.058 25971 707 1 12 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.591 -4.484 25971 708 1 12 . 1 1 2 2 CYS CB C 2 40.932 40.932 30.847 10.085 25971 709 1 12 . 1 1 2 2 CYS H H 2 8.107 8.107 8.038 0.069 25971 710 1 12 . 1 1 3 3 ALA N N 3 126.160 126.160 123.407 2.753 25971 711 1 12 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.111 -0.198 25971 712 1 12 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.076 -0.902 25971 713 1 12 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.762 0.560 25971 714 1 12 . 1 1 3 3 ALA H H 3 8.281 8.281 8.595 -0.314 25971 715 1 12 . 1 1 4 4 SER N N 4 114.350 114.350 117.649 -3.299 25971 716 1 12 . 1 1 4 4 SER HA H 4 4.068 4.068 4.130 -0.062 25971 717 1 12 . 1 1 4 4 SER CA C 4 60.061 60.061 59.338 0.723 25971 718 1 12 . 1 1 4 4 SER CB C 4 62.898 62.898 62.717 0.181 25971 719 1 12 . 1 1 4 4 SER H H 4 8.292 8.292 8.915 -0.623 25971 720 1 12 . 1 1 5 5 GLY N N 5 112.193 112.193 106.970 5.223 25971 721 1 12 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.483 -0.282 25971 722 1 12 . 1 1 5 5 GLY H H 5 8.618 8.618 7.350 1.268 25971 723 1 12 . 1 1 6 6 CYS N N 6 118.252 118.252 117.386 0.866 25971 724 1 12 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.157 0.841 25971 725 1 12 . 1 1 6 6 CYS CA C 6 55.916 55.916 59.682 -3.766 25971 726 1 12 . 1 1 6 6 CYS CB C 6 47.041 47.041 28.293 18.748 25971 727 1 12 . 1 1 6 6 CYS H H 6 7.941 7.941 7.468 0.473 25971 728 1 12 . 1 1 7 7 ARG N N 7 121.253 121.253 121.526 -0.273 25971 729 1 12 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.460 0.001 25971 730 1 12 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.576 -0.537 25971 731 1 12 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.740 0.512 25971 732 1 12 . 1 1 7 7 ARG H H 7 8.626 8.626 8.111 0.515 25971 733 1 12 . 1 1 8 8 LYS N N 8 123.490 123.490 123.592 -0.102 25971 734 1 12 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.721 -0.360 25971 735 1 12 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.666 0.214 25971 736 1 12 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.537 -0.579 25971 737 1 12 . 1 1 8 8 LYS H H 8 8.450 8.450 8.485 -0.035 25971 738 1 12 . 1 1 9 9 LYS N N 9 124.147 124.147 120.325 3.822 25971 739 1 12 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.691 -0.396 25971 740 1 12 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.679 0.961 25971 741 1 12 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.745 -1.444 25971 742 1 12 . 1 1 9 9 LYS H H 9 8.035 8.035 8.239 -0.204 25971 743 1 12 . 1 1 10 10 ARG N N 10 122.770 122.770 122.422 0.348 25971 744 1 12 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.188 -0.273 25971 745 1 12 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.441 -0.264 25971 746 1 12 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.646 0.397 25971 747 1 12 . 1 1 10 10 ARG H H 10 8.587 8.587 8.941 -0.354 25971 748 1 12 . 1 1 11 11 HIS N N 11 115.588 115.588 116.713 -1.125 25971 749 1 12 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.502 0.106 25971 750 1 12 . 1 1 11 11 HIS CA C 11 55.459 55.459 55.970 -0.511 25971 751 1 12 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.169 -2.036 25971 752 1 12 . 1 1 11 11 HIS H H 11 8.513 8.513 8.496 0.017 25971 753 1 12 . 1 1 12 12 GLY N N 12 108.461 108.461 107.304 1.157 25971 754 1 12 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.124 -0.106 25971 755 1 12 . 1 1 12 12 GLY H H 12 7.823 7.823 8.066 -0.243 25971 756 1 12 . 1 1 13 13 GLY N N 13 108.511 108.511 108.140 0.371 25971 757 1 12 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.491 0.130 25971 758 1 12 . 1 1 13 13 GLY H H 13 8.064 8.064 8.076 -0.012 25971 759 1 12 . 1 1 14 14 CYS N N 14 118.343 118.343 117.409 0.934 25971 760 1 12 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.173 -0.104 25971 761 1 12 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.560 -2.682 25971 762 1 12 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.683 13.884 25971 763 1 12 . 1 1 14 14 CYS H H 14 8.539 8.539 8.165 0.374 25971 764 1 12 . 1 1 15 15 SER N N 15 119.360 119.360 119.019 0.341 25971 765 1 12 . 1 1 15 15 SER HA H 15 4.623 4.623 4.739 -0.116 25971 766 1 12 . 1 1 15 15 SER CA C 15 57.394 57.394 58.376 -0.982 25971 767 1 12 . 1 1 15 15 SER CB C 15 63.882 63.882 63.766 0.116 25971 768 1 12 . 1 1 15 15 SER H H 15 9.184 9.184 8.915 0.269 25971 769 1 13 . 1 1 2 2 CYS N N 2 121.932 121.932 122.750 -0.818 25971 770 1 13 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.614 -0.019 25971 771 1 13 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.651 -4.544 25971 772 1 13 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.469 9.463 25971 773 1 13 . 1 1 2 2 CYS H H 2 8.107 8.107 7.667 0.440 25971 774 1 13 . 1 1 3 3 ALA N N 3 126.160 126.160 122.716 3.444 25971 775 1 13 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.080 -0.167 25971 776 1 13 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.717 -0.543 25971 777 1 13 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.015 0.307 25971 778 1 13 . 1 1 3 3 ALA H H 3 8.281 8.281 8.616 -0.335 25971 779 1 13 . 1 1 4 4 SER N N 4 114.350 114.350 116.927 -2.577 25971 780 1 13 . 1 1 4 4 SER HA H 4 4.068 4.068 4.015 0.053 25971 781 1 13 . 1 1 4 4 SER CA C 4 60.061 60.061 58.704 1.357 25971 782 1 13 . 1 1 4 4 SER CB C 4 62.898 62.898 62.698 0.200 25971 783 1 13 . 1 1 4 4 SER H H 4 8.292 8.292 8.882 -0.590 25971 784 1 13 . 1 1 5 5 GLY N N 5 112.193 112.193 106.054 6.139 25971 785 1 13 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.547 -0.346 25971 786 1 13 . 1 1 5 5 GLY H H 5 8.618 8.618 7.394 1.224 25971 787 1 13 . 1 1 6 6 CYS N N 6 118.252 118.252 117.355 0.897 25971 788 1 13 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.078 0.920 25971 789 1 13 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.481 -4.565 25971 790 1 13 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.535 19.506 25971 791 1 13 . 1 1 6 6 CYS H H 6 7.941 7.941 7.836 0.105 25971 792 1 13 . 1 1 7 7 ARG N N 7 121.253 121.253 120.852 0.401 25971 793 1 13 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.511 -0.050 25971 794 1 13 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.821 0.218 25971 795 1 13 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.094 0.158 25971 796 1 13 . 1 1 7 7 ARG H H 7 8.626 8.626 8.080 0.546 25971 797 1 13 . 1 1 8 8 LYS N N 8 123.490 123.490 121.773 1.717 25971 798 1 13 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.787 -0.426 25971 799 1 13 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.332 0.548 25971 800 1 13 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.787 -0.829 25971 801 1 13 . 1 1 8 8 LYS H H 8 8.450 8.450 8.394 0.056 25971 802 1 13 . 1 1 9 9 LYS N N 9 124.147 124.147 119.960 4.187 25971 803 1 13 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.654 -0.359 25971 804 1 13 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.815 0.825 25971 805 1 13 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.663 -1.362 25971 806 1 13 . 1 1 9 9 LYS H H 9 8.035 8.035 8.167 -0.132 25971 807 1 13 . 1 1 10 10 ARG N N 10 122.770 122.770 122.352 0.418 25971 808 1 13 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.139 -0.224 25971 809 1 13 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.261 -0.084 25971 810 1 13 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.602 0.440 25971 811 1 13 . 1 1 10 10 ARG H H 10 8.587 8.587 8.919 -0.332 25971 812 1 13 . 1 1 11 11 HIS N N 11 115.588 115.588 114.034 1.554 25971 813 1 13 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.442 0.166 25971 814 1 13 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.083 -0.624 25971 815 1 13 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.019 -1.886 25971 816 1 13 . 1 1 11 11 HIS H H 11 8.513 8.513 8.334 0.179 25971 817 1 13 . 1 1 12 12 GLY N N 12 108.461 108.461 107.094 1.367 25971 818 1 13 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.114 -0.096 25971 819 1 13 . 1 1 12 12 GLY H H 12 7.823 7.823 8.165 -0.342 25971 820 1 13 . 1 1 13 13 GLY N N 13 108.511 108.511 108.032 0.479 25971 821 1 13 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.434 0.187 25971 822 1 13 . 1 1 13 13 GLY H H 13 8.064 8.064 8.064 0.000 25971 823 1 13 . 1 1 14 14 CYS N N 14 118.343 118.343 117.326 1.017 25971 824 1 13 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.281 -0.212 25971 825 1 13 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.457 -2.579 25971 826 1 13 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.889 13.678 25971 827 1 13 . 1 1 14 14 CYS H H 14 8.539 8.539 8.174 0.365 25971 828 1 13 . 1 1 15 15 SER N N 15 119.360 119.360 118.216 1.144 25971 829 1 13 . 1 1 15 15 SER HA H 15 4.623 4.623 4.838 -0.215 25971 830 1 13 . 1 1 15 15 SER CA C 15 57.394 57.394 57.938 -0.544 25971 831 1 13 . 1 1 15 15 SER CB C 15 63.882 63.882 63.916 -0.034 25971 832 1 13 . 1 1 15 15 SER H H 15 9.184 9.184 8.862 0.322 25971 833 1 14 . 1 1 2 2 CYS N N 2 121.932 121.932 123.555 -1.623 25971 834 1 14 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.676 -0.081 25971 835 1 14 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.901 -4.794 25971 836 1 14 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.919 9.013 25971 837 1 14 . 1 1 2 2 CYS H H 2 8.107 8.107 8.154 -0.047 25971 838 1 14 . 1 1 3 3 ALA N N 3 126.160 126.160 122.528 3.632 25971 839 1 14 . 1 1 3 3 ALA HA H 3 3.913 3.913 3.959 -0.046 25971 840 1 14 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.042 -0.869 25971 841 1 14 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.970 0.352 25971 842 1 14 . 1 1 3 3 ALA H H 3 8.281 8.281 8.609 -0.328 25971 843 1 14 . 1 1 4 4 SER N N 4 114.350 114.350 116.367 -2.017 25971 844 1 14 . 1 1 4 4 SER HA H 4 4.068 4.068 4.006 0.062 25971 845 1 14 . 1 1 4 4 SER CA C 4 60.061 60.061 58.811 1.250 25971 846 1 14 . 1 1 4 4 SER CB C 4 62.898 62.898 62.739 0.160 25971 847 1 14 . 1 1 4 4 SER H H 4 8.292 8.292 8.861 -0.569 25971 848 1 14 . 1 1 5 5 GLY N N 5 112.193 112.193 105.886 6.307 25971 849 1 14 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.499 -0.298 25971 850 1 14 . 1 1 5 5 GLY H H 5 8.618 8.618 7.421 1.197 25971 851 1 14 . 1 1 6 6 CYS N N 6 118.252 118.252 117.141 1.111 25971 852 1 14 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.039 0.959 25971 853 1 14 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.472 -4.556 25971 854 1 14 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.630 19.411 25971 855 1 14 . 1 1 6 6 CYS H H 6 7.941 7.941 7.770 0.171 25971 856 1 14 . 1 1 7 7 ARG N N 7 121.253 121.253 120.836 0.417 25971 857 1 14 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.503 -0.042 25971 858 1 14 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.395 -0.356 25971 859 1 14 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.280 -0.028 25971 860 1 14 . 1 1 7 7 ARG H H 7 8.626 8.626 8.312 0.314 25971 861 1 14 . 1 1 8 8 LYS N N 8 123.490 123.490 121.447 2.043 25971 862 1 14 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.903 -0.542 25971 863 1 14 . 1 1 8 8 LYS CA C 8 56.880 56.880 55.498 1.382 25971 864 1 14 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.854 -0.896 25971 865 1 14 . 1 1 8 8 LYS H H 8 8.450 8.450 8.422 0.028 25971 866 1 14 . 1 1 9 9 LYS N N 9 124.147 124.147 119.075 5.072 25971 867 1 14 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.657 -0.362 25971 868 1 14 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.800 0.841 25971 869 1 14 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.650 -1.349 25971 870 1 14 . 1 1 9 9 LYS H H 9 8.035 8.035 8.273 -0.238 25971 871 1 14 . 1 1 10 10 ARG N N 10 122.770 122.770 121.982 0.788 25971 872 1 14 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.070 -0.155 25971 873 1 14 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.381 -0.204 25971 874 1 14 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.928 0.115 25971 875 1 14 . 1 1 10 10 ARG H H 10 8.587 8.587 9.060 -0.473 25971 876 1 14 . 1 1 11 11 HIS N N 11 115.588 115.588 114.477 1.111 25971 877 1 14 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.497 0.111 25971 878 1 14 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.518 -1.059 25971 879 1 14 . 1 1 11 11 HIS CB C 11 28.133 28.133 29.937 -1.804 25971 880 1 14 . 1 1 11 11 HIS H H 11 8.513 8.513 8.300 0.213 25971 881 1 14 . 1 1 12 12 GLY N N 12 108.461 108.461 107.520 0.941 25971 882 1 14 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.151 -0.133 25971 883 1 14 . 1 1 12 12 GLY H H 12 7.823 7.823 8.232 -0.409 25971 884 1 14 . 1 1 13 13 GLY N N 13 108.511 108.511 107.897 0.614 25971 885 1 14 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.328 0.293 25971 886 1 14 . 1 1 13 13 GLY H H 13 8.064 8.064 8.012 0.052 25971 887 1 14 . 1 1 14 14 CYS N N 14 118.343 118.343 116.527 1.816 25971 888 1 14 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.260 -0.191 25971 889 1 14 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.454 -2.576 25971 890 1 14 . 1 1 14 14 CYS CB C 14 43.567 43.567 30.495 13.072 25971 891 1 14 . 1 1 14 14 CYS H H 14 8.539 8.539 8.104 0.435 25971 892 1 14 . 1 1 15 15 SER N N 15 119.360 119.360 118.058 1.302 25971 893 1 14 . 1 1 15 15 SER HA H 15 4.623 4.623 4.788 -0.165 25971 894 1 14 . 1 1 15 15 SER CA C 15 57.394 57.394 57.190 0.204 25971 895 1 14 . 1 1 15 15 SER CB C 15 63.882 63.882 63.059 0.823 25971 896 1 14 . 1 1 15 15 SER H H 15 9.184 9.184 8.788 0.396 25971 897 1 15 . 1 1 2 2 CYS N N 2 121.932 121.932 122.859 -0.927 25971 898 1 15 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.647 -0.052 25971 899 1 15 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.747 -4.640 25971 900 1 15 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.877 9.055 25971 901 1 15 . 1 1 2 2 CYS H H 2 8.107 8.107 8.040 0.067 25971 902 1 15 . 1 1 3 3 ALA N N 3 126.160 126.160 122.819 3.341 25971 903 1 15 . 1 1 3 3 ALA HA H 3 3.913 3.913 3.963 -0.050 25971 904 1 15 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.096 -0.922 25971 905 1 15 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.954 0.368 25971 906 1 15 . 1 1 3 3 ALA H H 3 8.281 8.281 8.603 -0.322 25971 907 1 15 . 1 1 4 4 SER N N 4 114.350 114.350 116.632 -2.282 25971 908 1 15 . 1 1 4 4 SER HA H 4 4.068 4.068 4.021 0.047 25971 909 1 15 . 1 1 4 4 SER CA C 4 60.061 60.061 58.714 1.347 25971 910 1 15 . 1 1 4 4 SER CB C 4 62.898 62.898 62.603 0.295 25971 911 1 15 . 1 1 4 4 SER H H 4 8.292 8.292 8.900 -0.608 25971 912 1 15 . 1 1 5 5 GLY N N 5 112.193 112.193 106.188 6.005 25971 913 1 15 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.556 -0.355 25971 914 1 15 . 1 1 5 5 GLY H H 5 8.618 8.618 7.439 1.179 25971 915 1 15 . 1 1 6 6 CYS N N 6 118.252 118.252 117.043 1.209 25971 916 1 15 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.016 0.982 25971 917 1 15 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.332 -4.416 25971 918 1 15 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.645 19.396 25971 919 1 15 . 1 1 6 6 CYS H H 6 7.941 7.941 7.737 0.204 25971 920 1 15 . 1 1 7 7 ARG N N 7 121.253 121.253 120.559 0.694 25971 921 1 15 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.533 -0.072 25971 922 1 15 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.394 0.645 25971 923 1 15 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.258 -0.006 25971 924 1 15 . 1 1 7 7 ARG H H 7 8.626 8.626 8.220 0.406 25971 925 1 15 . 1 1 8 8 LYS N N 8 123.490 123.490 121.990 1.500 25971 926 1 15 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.919 -0.558 25971 927 1 15 . 1 1 8 8 LYS CA C 8 56.880 56.880 55.447 1.433 25971 928 1 15 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.644 -0.686 25971 929 1 15 . 1 1 8 8 LYS H H 8 8.450 8.450 8.413 0.037 25971 930 1 15 . 1 1 9 9 LYS N N 9 124.147 124.147 119.419 4.728 25971 931 1 15 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.702 -0.407 25971 932 1 15 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.639 1.001 25971 933 1 15 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.836 -1.535 25971 934 1 15 . 1 1 9 9 LYS H H 9 8.035 8.035 8.177 -0.142 25971 935 1 15 . 1 1 10 10 ARG N N 10 122.770 122.770 122.022 0.748 25971 936 1 15 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.116 -0.201 25971 937 1 15 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.460 -0.283 25971 938 1 15 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.159 -0.116 25971 939 1 15 . 1 1 10 10 ARG H H 10 8.587 8.587 8.973 -0.386 25971 940 1 15 . 1 1 11 11 HIS N N 11 115.588 115.588 113.949 1.639 25971 941 1 15 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.474 0.134 25971 942 1 15 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.269 -0.810 25971 943 1 15 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.135 -2.002 25971 944 1 15 . 1 1 11 11 HIS H H 11 8.513 8.513 8.406 0.107 25971 945 1 15 . 1 1 12 12 GLY N N 12 108.461 108.461 107.233 1.228 25971 946 1 15 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.131 -0.113 25971 947 1 15 . 1 1 12 12 GLY H H 12 7.823 7.823 8.213 -0.390 25971 948 1 15 . 1 1 13 13 GLY N N 13 108.511 108.511 107.891 0.620 25971 949 1 15 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.261 0.360 25971 950 1 15 . 1 1 13 13 GLY H H 13 8.064 8.064 8.029 0.035 25971 951 1 15 . 1 1 14 14 CYS N N 14 118.343 118.343 116.238 2.105 25971 952 1 15 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.235 -0.166 25971 953 1 15 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.440 -2.562 25971 954 1 15 . 1 1 14 14 CYS CB C 14 43.567 43.567 30.598 12.969 25971 955 1 15 . 1 1 14 14 CYS H H 14 8.539 8.539 8.072 0.467 25971 956 1 15 . 1 1 15 15 SER N N 15 119.360 119.360 117.591 1.769 25971 957 1 15 . 1 1 15 15 SER HA H 15 4.623 4.623 4.786 -0.163 25971 958 1 15 . 1 1 15 15 SER CA C 15 57.394 57.394 57.376 0.018 25971 959 1 15 . 1 1 15 15 SER CB C 15 63.882 63.882 63.340 0.542 25971 960 1 15 . 1 1 15 15 SER H H 15 9.184 9.184 8.743 0.441 25971 961 1 16 . 1 1 2 2 CYS N N 2 121.932 121.932 122.598 -0.666 25971 962 1 16 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.519 0.076 25971 963 1 16 . 1 1 2 2 CYS CA C 2 53.107 53.107 58.022 -4.915 25971 964 1 16 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.687 9.245 25971 965 1 16 . 1 1 2 2 CYS H H 2 8.107 8.107 7.749 0.358 25971 966 1 16 . 1 1 3 3 ALA N N 3 126.160 126.160 122.830 3.330 25971 967 1 16 . 1 1 3 3 ALA HA H 3 3.913 3.913 3.978 -0.065 25971 968 1 16 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.032 -0.858 25971 969 1 16 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.973 0.349 25971 970 1 16 . 1 1 3 3 ALA H H 3 8.281 8.281 8.563 -0.282 25971 971 1 16 . 1 1 4 4 SER N N 4 114.350 114.350 116.764 -2.414 25971 972 1 16 . 1 1 4 4 SER HA H 4 4.068 4.068 4.005 0.063 25971 973 1 16 . 1 1 4 4 SER CA C 4 60.061 60.061 58.888 1.173 25971 974 1 16 . 1 1 4 4 SER CB C 4 62.898 62.898 62.619 0.279 25971 975 1 16 . 1 1 4 4 SER H H 4 8.292 8.292 8.861 -0.569 25971 976 1 16 . 1 1 5 5 GLY N N 5 112.193 112.193 106.591 5.602 25971 977 1 16 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.524 -0.323 25971 978 1 16 . 1 1 5 5 GLY H H 5 8.618 8.618 7.428 1.190 25971 979 1 16 . 1 1 6 6 CYS N N 6 118.252 118.252 117.305 0.947 25971 980 1 16 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.115 0.883 25971 981 1 16 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.257 -4.340 25971 982 1 16 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.831 19.210 25971 983 1 16 . 1 1 6 6 CYS H H 6 7.941 7.941 7.637 0.304 25971 984 1 16 . 1 1 7 7 ARG N N 7 121.253 121.253 121.626 -0.373 25971 985 1 16 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.519 -0.058 25971 986 1 16 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.823 0.216 25971 987 1 16 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.929 0.323 25971 988 1 16 . 1 1 7 7 ARG H H 7 8.626 8.626 8.290 0.336 25971 989 1 16 . 1 1 8 8 LYS N N 8 123.490 123.490 125.128 -1.638 25971 990 1 16 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.418 -0.057 25971 991 1 16 . 1 1 8 8 LYS CA C 8 56.880 56.880 57.555 -0.675 25971 992 1 16 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.164 -0.206 25971 993 1 16 . 1 1 8 8 LYS H H 8 8.450 8.450 8.651 -0.201 25971 994 1 16 . 1 1 9 9 LYS N N 9 124.147 124.147 121.027 3.120 25971 995 1 16 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.593 -0.298 25971 996 1 16 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.545 1.095 25971 997 1 16 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.233 -0.933 25971 998 1 16 . 1 1 9 9 LYS H H 9 8.035 8.035 8.137 -0.102 25971 999 1 16 . 1 1 10 10 ARG N N 10 122.770 122.770 121.350 1.420 25971 1000 1 16 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.150 -0.235 25971 1001 1 16 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.272 -0.095 25971 1002 1 16 . 1 1 10 10 ARG CB C 10 30.043 30.043 30.175 -0.132 25971 1003 1 16 . 1 1 10 10 ARG H H 10 8.587 8.587 8.806 -0.219 25971 1004 1 16 . 1 1 11 11 HIS N N 11 115.588 115.588 114.093 1.495 25971 1005 1 16 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.476 0.132 25971 1006 1 16 . 1 1 11 11 HIS CA C 11 55.459 55.459 55.857 -0.398 25971 1007 1 16 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.017 -1.883 25971 1008 1 16 . 1 1 11 11 HIS H H 11 8.513 8.513 8.227 0.286 25971 1009 1 16 . 1 1 12 12 GLY N N 12 108.461 108.461 106.914 1.547 25971 1010 1 16 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.105 -0.087 25971 1011 1 16 . 1 1 12 12 GLY H H 12 7.823 7.823 7.819 0.004 25971 1012 1 16 . 1 1 13 13 GLY N N 13 108.511 108.511 108.182 0.329 25971 1013 1 16 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.551 0.070 25971 1014 1 16 . 1 1 13 13 GLY H H 13 8.064 8.064 8.062 0.002 25971 1015 1 16 . 1 1 14 14 CYS N N 14 118.343 118.343 117.865 0.478 25971 1016 1 16 . 1 1 14 14 CYS HA H 14 5.069 5.069 4.706 0.363 25971 1017 1 16 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.746 -2.868 25971 1018 1 16 . 1 1 14 14 CYS CB C 14 43.567 43.567 28.196 15.371 25971 1019 1 16 . 1 1 14 14 CYS H H 14 8.539 8.539 8.231 0.308 25971 1020 1 16 . 1 1 15 15 SER N N 15 119.360 119.360 119.583 -0.223 25971 1021 1 16 . 1 1 15 15 SER HA H 15 4.623 4.623 4.546 0.077 25971 1022 1 16 . 1 1 15 15 SER CA C 15 57.394 57.394 59.024 -1.630 25971 1023 1 16 . 1 1 15 15 SER CB C 15 63.882 63.882 63.961 -0.079 25971 1024 1 16 . 1 1 15 15 SER H H 15 9.184 9.184 8.751 0.433 25971 1025 1 17 . 1 1 2 2 CYS N N 2 121.932 121.932 121.951 -0.019 25971 1026 1 17 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.642 -0.047 25971 1027 1 17 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.998 -4.891 25971 1028 1 17 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.717 9.215 25971 1029 1 17 . 1 1 2 2 CYS H H 2 8.107 8.107 7.750 0.357 25971 1030 1 17 . 1 1 3 3 ALA N N 3 126.160 126.160 122.557 3.603 25971 1031 1 17 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.078 -0.165 25971 1032 1 17 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.586 -0.412 25971 1033 1 17 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.985 0.337 25971 1034 1 17 . 1 1 3 3 ALA H H 3 8.281 8.281 8.595 -0.314 25971 1035 1 17 . 1 1 4 4 SER N N 4 114.350 114.350 116.695 -2.345 25971 1036 1 17 . 1 1 4 4 SER HA H 4 4.068 4.068 4.001 0.067 25971 1037 1 17 . 1 1 4 4 SER CA C 4 60.061 60.061 58.476 1.585 25971 1038 1 17 . 1 1 4 4 SER CB C 4 62.898 62.898 62.617 0.281 25971 1039 1 17 . 1 1 4 4 SER H H 4 8.292 8.292 8.858 -0.566 25971 1040 1 17 . 1 1 5 5 GLY N N 5 112.193 112.193 106.228 5.965 25971 1041 1 17 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.467 -0.266 25971 1042 1 17 . 1 1 5 5 GLY H H 5 8.618 8.618 7.378 1.240 25971 1043 1 17 . 1 1 6 6 CYS N N 6 118.252 118.252 117.278 0.974 25971 1044 1 17 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.103 0.895 25971 1045 1 17 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.351 -4.435 25971 1046 1 17 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.915 19.126 25971 1047 1 17 . 1 1 6 6 CYS H H 6 7.941 7.941 7.665 0.276 25971 1048 1 17 . 1 1 7 7 ARG N N 7 121.253 121.253 121.687 -0.434 25971 1049 1 17 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.504 -0.043 25971 1050 1 17 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.845 0.194 25971 1051 1 17 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.339 0.913 25971 1052 1 17 . 1 1 7 7 ARG H H 7 8.626 8.626 8.285 0.341 25971 1053 1 17 . 1 1 8 8 LYS N N 8 123.490 123.490 125.838 -2.348 25971 1054 1 17 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.281 0.080 25971 1055 1 17 . 1 1 8 8 LYS CA C 8 56.880 56.880 57.730 -0.850 25971 1056 1 17 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.163 -0.206 25971 1057 1 17 . 1 1 8 8 LYS H H 8 8.450 8.450 8.644 -0.194 25971 1058 1 17 . 1 1 9 9 LYS N N 9 124.147 124.147 121.707 2.440 25971 1059 1 17 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.678 -0.383 25971 1060 1 17 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.622 1.018 25971 1061 1 17 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.991 -1.690 25971 1062 1 17 . 1 1 9 9 LYS H H 9 8.035 8.035 8.184 -0.149 25971 1063 1 17 . 1 1 10 10 ARG N N 10 122.770 122.770 124.639 -1.869 25971 1064 1 17 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.067 -0.152 25971 1065 1 17 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.348 -0.171 25971 1066 1 17 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.312 0.731 25971 1067 1 17 . 1 1 10 10 ARG H H 10 8.587 8.587 8.887 -0.300 25971 1068 1 17 . 1 1 11 11 HIS N N 11 115.588 115.588 115.508 0.080 25971 1069 1 17 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.502 0.106 25971 1070 1 17 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.635 -1.176 25971 1071 1 17 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.029 -1.896 25971 1072 1 17 . 1 1 11 11 HIS H H 11 8.513 8.513 8.292 0.221 25971 1073 1 17 . 1 1 12 12 GLY N N 12 108.461 108.461 107.418 1.043 25971 1074 1 17 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.170 -0.152 25971 1075 1 17 . 1 1 12 12 GLY H H 12 7.823 7.823 8.326 -0.503 25971 1076 1 17 . 1 1 13 13 GLY N N 13 108.511 108.511 107.383 1.128 25971 1077 1 17 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.107 0.514 25971 1078 1 17 . 1 1 13 13 GLY H H 13 8.064 8.064 7.897 0.167 25971 1079 1 17 . 1 1 14 14 CYS N N 14 118.343 118.343 117.682 0.661 25971 1080 1 17 . 1 1 14 14 CYS HA H 14 5.069 5.069 4.781 0.288 25971 1081 1 17 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.766 -2.888 25971 1082 1 17 . 1 1 14 14 CYS CB C 14 43.567 43.567 28.229 15.338 25971 1083 1 17 . 1 1 14 14 CYS H H 14 8.539 8.539 8.205 0.334 25971 1084 1 17 . 1 1 15 15 SER N N 15 119.360 119.360 120.092 -0.732 25971 1085 1 17 . 1 1 15 15 SER HA H 15 4.623 4.623 4.481 0.142 25971 1086 1 17 . 1 1 15 15 SER CA C 15 57.394 57.394 59.713 -2.319 25971 1087 1 17 . 1 1 15 15 SER CB C 15 63.882 63.882 63.597 0.285 25971 1088 1 17 . 1 1 15 15 SER H H 15 9.184 9.184 8.822 0.361 25971 1089 1 18 . 1 1 2 2 CYS N N 2 121.932 121.932 124.180 -2.248 25971 1090 1 18 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.668 -0.073 25971 1091 1 18 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.465 -4.358 25971 1092 1 18 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.217 9.715 25971 1093 1 18 . 1 1 2 2 CYS H H 2 8.107 8.107 7.995 0.112 25971 1094 1 18 . 1 1 3 3 ALA N N 3 126.160 126.160 123.201 2.959 25971 1095 1 18 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.044 -0.131 25971 1096 1 18 . 1 1 3 3 ALA CA C 3 52.174 52.174 53.086 -0.912 25971 1097 1 18 . 1 1 3 3 ALA CB C 3 19.322 19.322 19.026 0.296 25971 1098 1 18 . 1 1 3 3 ALA H H 3 8.281 8.281 8.601 -0.320 25971 1099 1 18 . 1 1 4 4 SER N N 4 114.350 114.350 117.103 -2.753 25971 1100 1 18 . 1 1 4 4 SER HA H 4 4.068 4.068 4.087 -0.019 25971 1101 1 18 . 1 1 4 4 SER CA C 4 60.061 60.061 59.368 0.693 25971 1102 1 18 . 1 1 4 4 SER CB C 4 62.898 62.898 62.727 0.171 25971 1103 1 18 . 1 1 4 4 SER H H 4 8.292 8.292 8.918 -0.626 25971 1104 1 18 . 1 1 5 5 GLY N N 5 112.193 112.193 106.460 5.733 25971 1105 1 18 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.606 -0.405 25971 1106 1 18 . 1 1 5 5 GLY H H 5 8.618 8.618 7.379 1.239 25971 1107 1 18 . 1 1 6 6 CYS N N 6 118.252 118.252 117.198 1.054 25971 1108 1 18 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.013 0.985 25971 1109 1 18 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.391 -4.475 25971 1110 1 18 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.650 19.391 25971 1111 1 18 . 1 1 6 6 CYS H H 6 7.941 7.941 7.791 0.150 25971 1112 1 18 . 1 1 7 7 ARG N N 7 121.253 121.253 120.291 0.962 25971 1113 1 18 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.567 -0.106 25971 1114 1 18 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.326 0.713 25971 1115 1 18 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.956 0.296 25971 1116 1 18 . 1 1 7 7 ARG H H 7 8.626 8.626 7.932 0.694 25971 1117 1 18 . 1 1 8 8 LYS N N 8 123.490 123.490 121.890 1.600 25971 1118 1 18 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.732 -0.371 25971 1119 1 18 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.388 0.492 25971 1120 1 18 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.740 -0.782 25971 1121 1 18 . 1 1 8 8 LYS H H 8 8.450 8.450 8.420 0.030 25971 1122 1 18 . 1 1 9 9 LYS N N 9 124.147 124.147 120.292 3.855 25971 1123 1 18 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.629 -0.334 25971 1124 1 18 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.774 0.866 25971 1125 1 18 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.241 -0.940 25971 1126 1 18 . 1 1 9 9 LYS H H 9 8.035 8.035 8.416 -0.381 25971 1127 1 18 . 1 1 10 10 ARG N N 10 122.770 122.770 123.283 -0.513 25971 1128 1 18 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.153 -0.238 25971 1129 1 18 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.411 -0.234 25971 1130 1 18 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.588 0.455 25971 1131 1 18 . 1 1 10 10 ARG H H 10 8.587 8.587 9.036 -0.449 25971 1132 1 18 . 1 1 11 11 HIS N N 11 115.588 115.588 116.304 -0.716 25971 1133 1 18 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.530 0.078 25971 1134 1 18 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.764 -1.305 25971 1135 1 18 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.244 -2.111 25971 1136 1 18 . 1 1 11 11 HIS H H 11 8.513 8.513 8.507 0.006 25971 1137 1 18 . 1 1 12 12 GLY N N 12 108.461 108.461 108.014 0.447 25971 1138 1 18 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.161 -0.143 25971 1139 1 18 . 1 1 12 12 GLY H H 12 7.823 7.823 8.269 -0.446 25971 1140 1 18 . 1 1 13 13 GLY N N 13 108.511 108.511 107.317 1.194 25971 1141 1 18 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.001 0.620 25971 1142 1 18 . 1 1 13 13 GLY H H 13 8.064 8.064 7.938 0.126 25971 1143 1 18 . 1 1 14 14 CYS N N 14 118.343 118.343 117.627 0.716 25971 1144 1 18 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.198 -0.129 25971 1145 1 18 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.557 -2.679 25971 1146 1 18 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.165 14.402 25971 1147 1 18 . 1 1 14 14 CYS H H 14 8.539 8.539 8.196 0.343 25971 1148 1 18 . 1 1 15 15 SER N N 15 119.360 119.360 119.631 -0.271 25971 1149 1 18 . 1 1 15 15 SER HA H 15 4.623 4.623 4.665 -0.042 25971 1150 1 18 . 1 1 15 15 SER CA C 15 57.394 57.394 58.611 -1.217 25971 1151 1 18 . 1 1 15 15 SER CB C 15 63.882 63.882 63.220 0.662 25971 1152 1 18 . 1 1 15 15 SER H H 15 9.184 9.184 8.764 0.420 25971 1153 1 19 . 1 1 2 2 CYS N N 2 121.932 121.932 122.467 -0.535 25971 1154 1 19 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.720 -0.125 25971 1155 1 19 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.530 -4.423 25971 1156 1 19 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.419 9.513 25971 1157 1 19 . 1 1 2 2 CYS H H 2 8.107 8.107 7.994 0.113 25971 1158 1 19 . 1 1 3 3 ALA N N 3 126.160 126.160 123.015 3.145 25971 1159 1 19 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.108 -0.195 25971 1160 1 19 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.801 -0.627 25971 1161 1 19 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.919 0.404 25971 1162 1 19 . 1 1 3 3 ALA H H 3 8.281 8.281 8.613 -0.332 25971 1163 1 19 . 1 1 4 4 SER N N 4 114.350 114.350 117.020 -2.670 25971 1164 1 19 . 1 1 4 4 SER HA H 4 4.068 4.068 4.056 0.012 25971 1165 1 19 . 1 1 4 4 SER CA C 4 60.061 60.061 59.190 0.871 25971 1166 1 19 . 1 1 4 4 SER CB C 4 62.898 62.898 62.653 0.245 25971 1167 1 19 . 1 1 4 4 SER H H 4 8.292 8.292 8.871 -0.579 25971 1168 1 19 . 1 1 5 5 GLY N N 5 112.193 112.193 106.805 5.388 25971 1169 1 19 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.569 -0.368 25971 1170 1 19 . 1 1 5 5 GLY H H 5 8.618 8.618 7.312 1.306 25971 1171 1 19 . 1 1 6 6 CYS N N 6 118.252 118.252 116.904 1.348 25971 1172 1 19 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.130 0.868 25971 1173 1 19 . 1 1 6 6 CYS CA C 6 55.916 55.916 59.254 -3.338 25971 1174 1 19 . 1 1 6 6 CYS CB C 6 47.041 47.041 28.044 18.997 25971 1175 1 19 . 1 1 6 6 CYS H H 6 7.941 7.941 7.653 0.288 25971 1176 1 19 . 1 1 7 7 ARG N N 7 121.253 121.253 121.783 -0.530 25971 1177 1 19 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.461 0.000 25971 1178 1 19 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.652 0.387 25971 1179 1 19 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.491 0.761 25971 1180 1 19 . 1 1 7 7 ARG H H 7 8.626 8.626 8.617 0.009 25971 1181 1 19 . 1 1 8 8 LYS N N 8 123.490 123.490 122.429 1.061 25971 1182 1 19 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.823 -0.462 25971 1183 1 19 . 1 1 8 8 LYS CA C 8 56.880 56.880 55.878 1.002 25971 1184 1 19 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.629 -0.671 25971 1185 1 19 . 1 1 8 8 LYS H H 8 8.450 8.450 8.466 -0.016 25971 1186 1 19 . 1 1 9 9 LYS N N 9 124.147 124.147 118.478 5.669 25971 1187 1 19 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.631 -0.336 25971 1188 1 19 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.884 0.756 25971 1189 1 19 . 1 1 9 9 LYS CB C 9 33.301 33.301 35.036 -1.735 25971 1190 1 19 . 1 1 9 9 LYS H H 9 8.035 8.035 8.306 -0.271 25971 1191 1 19 . 1 1 10 10 ARG N N 10 122.770 122.770 122.115 0.655 25971 1192 1 19 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.051 -0.136 25971 1193 1 19 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.449 -0.272 25971 1194 1 19 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.494 0.549 25971 1195 1 19 . 1 1 10 10 ARG H H 10 8.587 8.587 9.072 -0.485 25971 1196 1 19 . 1 1 11 11 HIS N N 11 115.588 115.588 116.121 -0.533 25971 1197 1 19 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.513 0.095 25971 1198 1 19 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.568 -1.109 25971 1199 1 19 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.002 -1.869 25971 1200 1 19 . 1 1 11 11 HIS H H 11 8.513 8.513 8.256 0.257 25971 1201 1 19 . 1 1 12 12 GLY N N 12 108.461 108.461 106.820 1.641 25971 1202 1 19 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.231 -0.213 25971 1203 1 19 . 1 1 12 12 GLY H H 12 7.823 7.823 8.149 -0.326 25971 1204 1 19 . 1 1 13 13 GLY N N 13 108.511 108.511 107.187 1.324 25971 1205 1 19 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.385 0.236 25971 1206 1 19 . 1 1 13 13 GLY H H 13 8.064 8.064 7.894 0.170 25971 1207 1 19 . 1 1 14 14 CYS N N 14 118.343 118.343 116.752 1.591 25971 1208 1 19 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.235 -0.166 25971 1209 1 19 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.397 -2.518 25971 1210 1 19 . 1 1 14 14 CYS CB C 14 43.567 43.567 30.795 12.772 25971 1211 1 19 . 1 1 14 14 CYS H H 14 8.539 8.539 8.138 0.401 25971 1212 1 19 . 1 1 15 15 SER N N 15 119.360 119.360 118.108 1.252 25971 1213 1 19 . 1 1 15 15 SER HA H 15 4.623 4.623 4.768 -0.145 25971 1214 1 19 . 1 1 15 15 SER CA C 15 57.394 57.394 57.271 0.123 25971 1215 1 19 . 1 1 15 15 SER CB C 15 63.882 63.882 62.633 1.249 25971 1216 1 19 . 1 1 15 15 SER H H 15 9.184 9.184 8.734 0.450 25971 1217 1 20 . 1 1 2 2 CYS N N 2 121.932 121.932 123.755 -1.823 25971 1218 1 20 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.651 -0.056 25971 1219 1 20 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.542 -4.435 25971 1220 1 20 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.543 9.389 25971 1221 1 20 . 1 1 2 2 CYS H H 2 8.107 8.107 8.217 -0.110 25971 1222 1 20 . 1 1 3 3 ALA N N 3 126.160 126.160 122.522 3.638 25971 1223 1 20 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.071 -0.158 25971 1224 1 20 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.942 -0.768 25971 1225 1 20 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.917 0.405 25971 1226 1 20 . 1 1 3 3 ALA H H 3 8.281 8.281 8.540 -0.259 25971 1227 1 20 . 1 1 4 4 SER N N 4 114.350 114.350 116.812 -2.462 25971 1228 1 20 . 1 1 4 4 SER HA H 4 4.068 4.068 4.070 -0.002 25971 1229 1 20 . 1 1 4 4 SER CA C 4 60.061 60.061 58.660 1.401 25971 1230 1 20 . 1 1 4 4 SER CB C 4 62.898 62.898 62.600 0.298 25971 1231 1 20 . 1 1 4 4 SER H H 4 8.292 8.292 8.968 -0.676 25971 1232 1 20 . 1 1 5 5 GLY N N 5 112.193 112.193 106.182 6.011 25971 1233 1 20 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.471 -0.270 25971 1234 1 20 . 1 1 5 5 GLY H H 5 8.618 8.618 7.297 1.321 25971 1235 1 20 . 1 1 6 6 CYS N N 6 118.252 118.252 117.614 0.638 25971 1236 1 20 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.052 0.946 25971 1237 1 20 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.566 -4.649 25971 1238 1 20 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.689 19.352 25971 1239 1 20 . 1 1 6 6 CYS H H 6 7.941 7.941 7.661 0.280 25971 1240 1 20 . 1 1 7 7 ARG N N 7 121.253 121.253 120.327 0.926 25971 1241 1 20 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.539 -0.078 25971 1242 1 20 . 1 1 7 7 ARG CA C 7 55.039 55.039 54.755 0.284 25971 1243 1 20 . 1 1 7 7 ARG CB C 7 32.252 32.252 32.294 -0.042 25971 1244 1 20 . 1 1 7 7 ARG H H 7 8.626 8.626 8.066 0.560 25971 1245 1 20 . 1 1 8 8 LYS N N 8 123.490 123.490 120.592 2.898 25971 1246 1 20 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.548 -0.187 25971 1247 1 20 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.200 0.680 25971 1248 1 20 . 1 1 8 8 LYS CB C 8 32.958 32.958 34.037 -1.079 25971 1249 1 20 . 1 1 8 8 LYS H H 8 8.450 8.450 8.415 0.035 25971 1250 1 20 . 1 1 9 9 LYS N N 9 124.147 124.147 119.422 4.725 25971 1251 1 20 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.619 -0.324 25971 1252 1 20 . 1 1 9 9 LYS CA C 9 55.640 55.640 55.042 0.598 25971 1253 1 20 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.763 -1.462 25971 1254 1 20 . 1 1 9 9 LYS H H 9 8.035 8.035 8.404 -0.369 25971 1255 1 20 . 1 1 10 10 ARG N N 10 122.770 122.770 123.071 -0.301 25971 1256 1 20 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.219 -0.304 25971 1257 1 20 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.369 -0.192 25971 1258 1 20 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.812 0.230 25971 1259 1 20 . 1 1 10 10 ARG H H 10 8.587 8.587 8.970 -0.383 25971 1260 1 20 . 1 1 11 11 HIS N N 11 115.588 115.588 116.812 -1.224 25971 1261 1 20 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.508 0.100 25971 1262 1 20 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.087 -0.628 25971 1263 1 20 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.173 -2.040 25971 1264 1 20 . 1 1 11 11 HIS H H 11 8.513 8.513 8.535 -0.022 25971 1265 1 20 . 1 1 12 12 GLY N N 12 108.461 108.461 107.586 0.875 25971 1266 1 20 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.123 -0.105 25971 1267 1 20 . 1 1 12 12 GLY H H 12 7.823 7.823 7.962 -0.139 25971 1268 1 20 . 1 1 13 13 GLY N N 13 108.511 108.511 107.966 0.545 25971 1269 1 20 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.392 0.229 25971 1270 1 20 . 1 1 13 13 GLY H H 13 8.064 8.064 8.048 0.016 25971 1271 1 20 . 1 1 14 14 CYS N N 14 118.343 118.343 117.151 1.192 25971 1272 1 20 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.150 -0.081 25971 1273 1 20 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.570 -2.692 25971 1274 1 20 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.413 14.154 25971 1275 1 20 . 1 1 14 14 CYS H H 14 8.539 8.539 8.124 0.415 25971 1276 1 20 . 1 1 15 15 SER N N 15 119.360 119.360 119.128 0.232 25971 1277 1 20 . 1 1 15 15 SER HA H 15 4.623 4.623 4.674 -0.051 25971 1278 1 20 . 1 1 15 15 SER CA C 15 57.394 57.394 58.611 -1.217 25971 1279 1 20 . 1 1 15 15 SER CB C 15 63.882 63.882 63.654 0.228 25971 1280 1 20 . 1 1 15 15 SER H H 15 9.184 9.184 8.558 0.626 25971 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 14 2.367 -1.176 2.131 25971 2 1 1 "Average Difference" HA 17 0.389 -0.067 0.395 25971 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25971 4 1 1 "Average Difference" CA 14 1.994 0.790 1.900 25971 5 1 1 "Average Difference" CB 11 7.666 -3.579 7.110 25971 6 1 1 "Average Difference" HN 14 0.465 -0.112 0.468 25971 7 1 2 "Average Difference" N 14 2.240 -0.901 2.128 25971 8 1 2 "Average Difference" HA 17 0.344 -0.094 0.341 25971 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25971 10 1 2 "Average Difference" CA 14 1.929 0.930 1.754 25971 11 1 2 "Average Difference" CB 11 7.747 -3.656 7.164 25971 12 1 2 "Average Difference" HN 14 0.508 -0.114 0.514 25971 13 1 3 "Average Difference" N 14 2.288 -0.892 2.186 25971 14 1 3 "Average Difference" HA 17 0.364 -0.139 0.347 25971 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25971 16 1 3 "Average Difference" CA 14 2.071 0.995 1.885 25971 17 1 3 "Average Difference" CB 11 7.913 -3.785 7.288 25971 18 1 3 "Average Difference" HN 14 0.457 -0.081 0.467 25971 19 1 4 "Average Difference" N 14 2.425 -1.208 2.182 25971 20 1 4 "Average Difference" HA 17 0.385 -0.070 0.390 25971 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25971 22 1 4 "Average Difference" CA 14 1.949 0.815 1.837 25971 23 1 4 "Average Difference" CB 11 7.795 -3.726 7.181 25971 24 1 4 "Average Difference" HN 14 0.438 -0.065 0.449 25971 25 1 5 "Average Difference" N 14 2.271 -1.141 2.038 25971 26 1 5 "Average Difference" HA 17 0.382 -0.080 0.386 25971 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25971 28 1 5 "Average Difference" CA 14 2.014 0.816 1.910 25971 29 1 5 "Average Difference" CB 11 7.913 -3.757 7.305 25971 30 1 5 "Average Difference" HN 14 0.451 -0.082 0.460 25971 31 1 6 "Average Difference" N 14 2.317 -1.089 2.122 25971 32 1 6 "Average Difference" HA 17 0.390 -0.097 0.389 25971 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25971 34 1 6 "Average Difference" CA 14 2.066 0.954 1.902 25971 35 1 6 "Average Difference" CB 11 7.944 -3.770 7.334 25971 36 1 6 "Average Difference" HN 14 0.498 -0.067 0.512 25971 37 1 7 "Average Difference" N 14 2.485 -1.276 2.213 25971 38 1 7 "Average Difference" HA 17 0.386 -0.057 0.393 25971 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25971 40 1 7 "Average Difference" CA 14 1.980 0.850 1.855 25971 41 1 7 "Average Difference" CB 11 7.637 -3.541 7.097 25971 42 1 7 "Average Difference" HN 14 0.497 -0.079 0.509 25971 43 1 8 "Average Difference" N 14 2.436 -1.239 2.177 25971 44 1 8 "Average Difference" HA 17 0.377 -0.088 0.378 25971 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25971 46 1 8 "Average Difference" CA 14 2.028 0.932 1.869 25971 47 1 8 "Average Difference" CB 11 7.783 -3.643 7.214 25971 48 1 8 "Average Difference" HN 14 0.469 -0.141 0.464 25971 49 1 9 "Average Difference" N 14 2.329 -1.139 2.108 25971 50 1 9 "Average Difference" HA 17 0.393 -0.092 0.394 25971 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25971 52 1 9 "Average Difference" CA 14 1.961 0.901 1.808 25971 53 1 9 "Average Difference" CB 11 7.799 -3.674 7.216 25971 54 1 9 "Average Difference" HN 14 0.499 -0.122 0.502 25971 55 1 10 "Average Difference" N 14 2.442 -0.860 2.372 25971 56 1 10 "Average Difference" HA 17 0.383 -0.080 0.386 25971 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25971 58 1 10 "Average Difference" CA 14 1.960 0.883 1.816 25971 59 1 10 "Average Difference" CB 11 7.797 -3.698 7.199 25971 60 1 10 "Average Difference" HN 14 0.494 -0.109 0.500 25971 61 1 11 "Average Difference" N 14 2.251 -1.031 2.077 25971 62 1 11 "Average Difference" HA 17 0.379 -0.085 0.380 25971 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25971 64 1 11 "Average Difference" CA 14 1.889 0.934 1.704 25971 65 1 11 "Average Difference" CB 11 7.799 -3.710 7.195 25971 66 1 11 "Average Difference" HN 14 0.438 -0.077 0.447 25971 67 1 12 "Average Difference" N 14 2.181 -0.698 2.144 25971 68 1 12 "Average Difference" HA 17 0.378 -0.072 0.382 25971 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25971 70 1 12 "Average Difference" CA 14 1.802 0.892 1.625 25971 71 1 12 "Average Difference" CB 11 7.707 -3.675 7.105 25971 72 1 12 "Average Difference" HN 14 0.465 -0.086 0.474 25971 73 1 13 "Average Difference" N 14 2.469 -1.383 2.122 25971 74 1 13 "Average Difference" HA 17 0.378 -0.062 0.384 25971 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25971 76 1 13 "Average Difference" CA 14 1.930 0.771 1.836 25971 77 1 13 "Average Difference" CB 11 7.767 -3.604 7.216 25971 78 1 13 "Average Difference" HN 14 0.461 -0.108 0.466 25971 79 1 14 "Average Difference" N 14 2.660 -1.537 2.254 25971 80 1 14 "Average Difference" HA 17 0.387 -0.064 0.393 25971 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25971 82 1 14 "Average Difference" CA 14 2.015 0.777 1.929 25971 83 1 14 "Average Difference" CB 11 7.602 -3.534 7.059 25971 84 1 14 "Average Difference" HN 14 0.450 -0.053 0.464 25971 85 1 15 "Average Difference" N 14 2.571 -1.598 2.090 25971 86 1 15 "Average Difference" HA 17 0.395 -0.060 0.402 25971 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25971 88 1 15 "Average Difference" CA 14 1.977 0.664 1.933 25971 89 1 15 "Average Difference" CB 11 7.590 -3.480 7.075 25971 90 1 15 "Average Difference" HN 14 0.449 -0.078 0.459 25971 91 1 16 "Average Difference" N 14 2.224 -0.925 2.098 25971 92 1 16 "Average Difference" HA 17 0.355 -0.157 0.329 25971 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25971 94 1 16 "Average Difference" CA 14 2.035 0.974 1.854 25971 95 1 16 "Average Difference" CB 11 7.952 -3.777 7.339 25971 96 1 16 "Average Difference" HN 14 0.432 -0.132 0.427 25971 97 1 17 "Average Difference" N 14 2.291 -0.582 2.300 25971 98 1 17 "Average Difference" HA 17 0.358 -0.138 0.340 25971 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25971 100 1 17 "Average Difference" CA 14 2.131 1.018 1.943 25971 101 1 17 "Average Difference" CB 11 7.943 -3.858 7.283 25971 102 1 17 "Average Difference" HN 14 0.463 -0.091 0.471 25971 103 1 18 "Average Difference" N 14 2.341 -0.859 2.260 25971 104 1 18 "Average Difference" HA 17 0.393 -0.071 0.398 25971 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25971 106 1 18 "Average Difference" CA 14 1.942 0.882 1.796 25971 107 1 18 "Average Difference" CB 11 7.889 -3.778 7.264 25971 108 1 18 "Average Difference" HN 14 0.493 -0.064 0.507 25971 109 1 19 "Average Difference" N 14 2.549 -1.343 2.248 25971 110 1 19 "Average Difference" HA 17 0.371 -0.075 0.374 25971 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 25971 112 1 19 "Average Difference" CA 14 1.721 0.678 1.642 25971 113 1 19 "Average Difference" CB 11 7.533 -3.656 6.907 25971 114 1 19 "Average Difference" HN 14 0.472 -0.070 0.485 25971 115 1 20 "Average Difference" N 14 2.603 -1.134 2.432 25971 116 1 20 "Average Difference" HA 17 0.382 -0.094 0.382 25971 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 25971 118 1 20 "Average Difference" CA 14 1.965 0.840 1.843 25971 119 1 20 "Average Difference" CB 11 7.809 -3.585 7.276 25971 120 1 20 "Average Difference" HN 14 0.503 -0.092 0.513 25971 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 25971 _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 CYS N N 2 121.932 121.932 123.155 -1.223 25971 2 1 . 1 1 2 2 CYS HA H 2 4.595 4.595 4.649 -0.054 25971 3 1 . 1 1 2 2 CYS CA C 2 53.107 53.107 57.711 -4.604 25971 4 1 . 1 1 2 2 CYS CB C 2 40.932 40.932 31.493 9.439 25971 5 1 . 1 1 2 2 CYS H H 2 8.107 8.107 7.952 0.155 25971 6 1 . 1 1 3 3 ALA N N 3 126.160 126.160 122.821 3.339 25971 7 1 . 1 1 3 3 ALA HA H 3 3.913 3.913 4.058 -0.145 25971 8 1 . 1 1 3 3 ALA CA C 3 52.174 52.174 52.858 -0.684 25971 9 1 . 1 1 3 3 ALA CB C 3 19.322 19.322 18.978 0.345 25971 10 1 . 1 1 3 3 ALA H H 3 8.281 8.281 8.599 -0.318 25971 11 1 . 1 1 4 4 SER N N 4 114.350 114.350 116.945 -2.595 25971 12 1 . 1 1 4 4 SER HA H 4 4.068 4.068 4.040 0.028 25971 13 1 . 1 1 4 4 SER CA C 4 60.061 60.061 58.835 1.226 25971 14 1 . 1 1 4 4 SER CB C 4 62.898 62.898 62.670 0.228 25971 15 1 . 1 1 4 4 SER H H 4 8.292 8.292 8.889 -0.597 25971 16 1 . 1 1 5 5 GLY N N 5 112.193 112.193 106.353 5.840 25971 17 1 . 1 1 5 5 GLY CA C 5 45.201 45.201 45.534 -0.333 25971 18 1 . 1 1 5 5 GLY H H 5 8.618 8.618 7.374 1.244 25971 19 1 . 1 1 6 6 CYS N N 6 118.252 118.252 117.295 0.957 25971 20 1 . 1 1 6 6 CYS HA H 6 4.998 4.998 4.071 0.927 25971 21 1 . 1 1 6 6 CYS CA C 6 55.916 55.916 60.339 -4.423 25971 22 1 . 1 1 6 6 CYS CB C 6 47.041 47.041 27.757 19.284 25971 23 1 . 1 1 6 6 CYS H H 6 7.941 7.941 7.708 0.233 25971 24 1 . 1 1 7 7 ARG N N 7 121.253 121.253 120.974 0.279 25971 25 1 . 1 1 7 7 ARG HA H 7 4.461 4.461 4.512 -0.051 25971 26 1 . 1 1 7 7 ARG CA C 7 55.039 55.039 55.033 0.006 25971 27 1 . 1 1 7 7 ARG CB C 7 32.252 32.252 31.985 0.267 25971 28 1 . 1 1 7 7 ARG H H 7 8.626 8.626 8.128 0.498 25971 29 1 . 1 1 8 8 LYS N N 8 123.490 123.490 122.637 0.853 25971 30 1 . 1 1 8 8 LYS HA H 8 4.361 4.361 4.714 -0.353 25971 31 1 . 1 1 8 8 LYS CA C 8 56.880 56.880 56.412 0.468 25971 32 1 . 1 1 8 8 LYS CB C 8 32.958 32.958 33.671 -0.713 25971 33 1 . 1 1 8 8 LYS H H 8 8.450 8.450 8.466 -0.016 25971 34 1 . 1 1 9 9 LYS N N 9 124.147 124.147 120.346 3.801 25971 35 1 . 1 1 9 9 LYS HA H 9 4.295 4.295 4.658 -0.363 25971 36 1 . 1 1 9 9 LYS CA C 9 55.640 55.640 54.749 0.891 25971 37 1 . 1 1 9 9 LYS CB C 9 33.301 33.301 34.602 -1.301 25971 38 1 . 1 1 9 9 LYS H H 9 8.035 8.035 8.247 -0.212 25971 39 1 . 1 1 10 10 ARG N N 10 122.770 122.770 122.472 0.298 25971 40 1 . 1 1 10 10 ARG HA H 10 3.915 3.915 4.108 -0.193 25971 41 1 . 1 1 10 10 ARG CA C 10 58.177 58.177 58.407 -0.230 25971 42 1 . 1 1 10 10 ARG CB C 10 30.043 30.043 29.790 0.253 25971 43 1 . 1 1 10 10 ARG H H 10 8.587 8.587 8.958 -0.371 25971 44 1 . 1 1 11 11 HIS N N 11 115.588 115.588 114.956 0.632 25971 45 1 . 1 1 11 11 HIS HA H 11 4.608 4.608 4.469 0.139 25971 46 1 . 1 1 11 11 HIS CA C 11 55.459 55.459 56.383 -0.924 25971 47 1 . 1 1 11 11 HIS CB C 11 28.133 28.133 30.036 -1.903 25971 48 1 . 1 1 11 11 HIS H H 11 8.513 8.513 8.354 0.159 25971 49 1 . 1 1 12 12 GLY N N 12 108.461 108.461 107.239 1.222 25971 50 1 . 1 1 12 12 GLY CA C 12 45.018 45.018 45.137 -0.119 25971 51 1 . 1 1 12 12 GLY H H 12 7.823 7.823 8.147 -0.324 25971 52 1 . 1 1 13 13 GLY N N 13 108.511 108.511 107.893 0.618 25971 53 1 . 1 1 13 13 GLY CA C 13 44.621 44.621 44.405 0.216 25971 54 1 . 1 1 13 13 GLY H H 13 8.064 8.064 8.021 0.043 25971 55 1 . 1 1 14 14 CYS N N 14 118.343 118.343 117.263 1.080 25971 56 1 . 1 1 14 14 CYS HA H 14 5.069 5.069 5.152 -0.083 25971 57 1 . 1 1 14 14 CYS CA C 14 54.878 54.878 57.536 -2.658 25971 58 1 . 1 1 14 14 CYS CB C 14 43.567 43.567 29.522 14.045 25971 59 1 . 1 1 14 14 CYS H H 14 8.539 8.539 8.153 0.386 25971 60 1 . 1 1 15 15 SER N N 15 119.360 119.360 119.054 0.306 25971 61 1 . 1 1 15 15 SER HA H 15 4.623 4.623 4.684 -0.061 25971 62 1 . 1 1 15 15 SER CA C 15 57.394 57.394 58.331 -0.937 25971 63 1 . 1 1 15 15 SER CB C 15 63.882 63.882 63.411 0.471 25971 64 1 . 1 1 15 15 SER H H 15 9.184 9.184 8.787 0.397 25971 stop_ save_