data_19716 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 19716 _Entry.PDB_ID 2MJC 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 19716 _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 10 10 GLY N N 10 112.305 112.305 111.280 1.025 19716 2 1 1 . 1 1 10 10 GLY CA C 10 43.353 43.353 45.022 -1.669 19716 3 1 1 . 1 1 10 10 GLY H H 10 9.140 9.140 8.154 0.986 19716 4 1 1 . 1 1 11 11 ASP N N 11 119.718 119.718 128.579 -8.861 19716 5 1 1 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.049 0.673 19716 6 1 1 . 1 1 11 11 ASP CA C 11 24.837 24.837 54.083 -29.246 19716 7 1 1 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.224 -2.213 19716 8 1 1 . 1 1 11 11 ASP H H 11 8.373 8.373 8.352 0.021 19716 9 1 1 . 1 1 12 12 HIS N N 12 115.290 115.290 125.593 -10.303 19716 10 1 1 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.611 -0.050 19716 11 1 1 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.634 -28.643 19716 12 1 1 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.031 -0.540 19716 13 1 1 . 1 1 12 12 HIS H H 12 7.261 7.261 7.623 -0.362 19716 14 1 1 . 1 1 13 13 TRP N N 13 117.667 117.667 124.521 -6.854 19716 15 1 1 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.714 0.038 19716 16 1 1 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.000 -29.256 19716 17 1 1 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.194 -0.056 19716 18 1 1 . 1 1 13 13 TRP H H 13 8.357 8.357 8.697 -0.340 19716 19 1 1 . 1 1 14 14 THR N N 14 120.635 120.635 117.255 3.380 19716 20 1 1 . 1 1 14 14 THR HA H 14 5.329 5.329 4.550 0.779 19716 21 1 1 . 1 1 14 14 THR CA C 14 37.987 37.987 63.226 -25.239 19716 22 1 1 . 1 1 14 14 THR CB C 14 42.004 42.004 68.904 -26.900 19716 23 1 1 . 1 1 14 14 THR H H 14 8.693 8.693 8.879 -0.186 19716 24 1 1 . 1 1 15 15 THR N N 15 108.064 108.064 111.812 -3.748 19716 25 1 1 . 1 1 15 15 THR HA H 15 4.097 4.097 4.493 -0.396 19716 26 1 1 . 1 1 15 15 THR CA C 15 35.617 35.617 63.070 -27.453 19716 27 1 1 . 1 1 15 15 THR CB C 15 40.878 40.878 71.003 -30.125 19716 28 1 1 . 1 1 15 15 THR H H 15 7.737 7.737 7.734 0.003 19716 29 1 1 . 1 1 16 16 ARG N N 16 119.957 119.957 117.008 2.949 19716 30 1 1 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.554 -0.018 19716 31 1 1 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.190 -29.159 19716 32 1 1 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.496 -2.171 19716 33 1 1 . 1 1 16 16 ARG H H 16 7.976 7.976 7.830 0.146 19716 34 1 1 . 1 1 17 17 CYS N N 17 125.729 125.729 119.189 6.540 19716 35 1 1 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.180 -0.164 19716 36 1 1 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.401 -28.512 19716 37 1 1 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.718 7.199 19716 38 1 1 . 1 1 17 17 CYS H H 17 7.545 7.545 8.035 -0.490 19716 39 1 1 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.314 0.002 19716 40 1 1 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.622 -26.745 19716 41 1 1 . 1 1 19 19 TYR N N 19 120.996 120.996 120.378 0.618 19716 42 1 1 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.427 0.325 19716 43 1 1 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.143 -28.247 19716 44 1 1 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.280 0.503 19716 45 1 1 . 1 1 19 19 TYR H H 19 9.279 9.279 7.805 1.474 19716 46 1 1 . 1 1 20 20 LYS N N 20 120.532 120.532 114.776 5.756 19716 47 1 1 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.415 -0.318 19716 48 1 1 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.063 -24.366 19716 49 1 1 . 1 1 20 20 LYS H H 20 7.479 7.479 7.060 0.419 19716 50 1 1 . 1 1 21 21 ASP N N 21 118.943 118.943 120.870 -1.927 19716 51 1 1 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.577 0.127 19716 52 1 1 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.890 -27.896 19716 53 1 1 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.352 -0.420 19716 54 1 1 . 1 1 21 21 ASP H H 21 8.541 8.541 8.825 -0.284 19716 55 1 1 . 1 1 22 22 THR N N 22 112.397 112.397 113.283 -0.886 19716 56 1 1 . 1 1 22 22 THR HA H 22 4.380 4.380 4.385 -0.005 19716 57 1 1 . 1 1 22 22 THR CA C 22 34.443 34.443 64.872 -30.429 19716 58 1 1 . 1 1 22 22 THR CB C 22 41.920 41.920 68.912 -26.992 19716 59 1 1 . 1 1 22 22 THR H H 22 7.841 7.841 8.683 -0.842 19716 60 1 1 . 1 1 23 23 LEU N N 23 123.090 123.090 121.941 1.149 19716 61 1 1 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.183 0.242 19716 62 1 1 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.394 -30.300 19716 63 1 1 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.838 0.700 19716 64 1 1 . 1 1 23 23 LEU H H 23 8.170 8.170 8.062 0.108 19716 65 1 1 . 1 1 24 24 GLY N N 24 108.963 108.963 107.155 1.808 19716 66 1 1 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.963 0.675 19716 67 1 1 . 1 1 24 24 GLY H H 24 8.059 8.059 8.267 -0.208 19716 68 1 2 . 1 1 10 10 GLY N N 10 112.305 112.305 111.337 0.968 19716 69 1 2 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.550 -1.197 19716 70 1 2 . 1 1 10 10 GLY H H 10 9.140 9.140 8.568 0.572 19716 71 1 2 . 1 1 11 11 ASP N N 11 119.718 119.718 126.620 -6.902 19716 72 1 2 . 1 1 11 11 ASP HA H 11 4.722 4.722 3.926 0.796 19716 73 1 2 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.641 -28.804 19716 74 1 2 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.103 -2.092 19716 75 1 2 . 1 1 11 11 ASP H H 11 8.373 8.373 8.279 0.094 19716 76 1 2 . 1 1 12 12 HIS N N 12 115.290 115.290 125.067 -9.777 19716 77 1 2 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.633 -0.072 19716 78 1 2 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.178 -29.188 19716 79 1 2 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.623 -1.132 19716 80 1 2 . 1 1 12 12 HIS H H 12 7.261 7.261 7.312 -0.051 19716 81 1 2 . 1 1 13 13 TRP N N 13 117.667 117.667 126.885 -9.218 19716 82 1 2 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.628 0.124 19716 83 1 2 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.098 -29.354 19716 84 1 2 . 1 1 13 13 TRP CB C 13 30.138 30.138 29.551 0.587 19716 85 1 2 . 1 1 13 13 TRP H H 13 8.357 8.357 8.267 0.090 19716 86 1 2 . 1 1 14 14 THR N N 14 120.635 120.635 115.632 5.003 19716 87 1 2 . 1 1 14 14 THR HA H 14 5.329 5.329 4.543 0.786 19716 88 1 2 . 1 1 14 14 THR CA C 14 37.987 37.987 62.854 -24.867 19716 89 1 2 . 1 1 14 14 THR CB C 14 42.004 42.004 69.269 -27.265 19716 90 1 2 . 1 1 14 14 THR H H 14 8.693 8.693 8.707 -0.014 19716 91 1 2 . 1 1 15 15 THR N N 15 108.064 108.064 111.908 -3.844 19716 92 1 2 . 1 1 15 15 THR HA H 15 4.097 4.097 4.415 -0.318 19716 93 1 2 . 1 1 15 15 THR CA C 15 35.617 35.617 63.107 -27.490 19716 94 1 2 . 1 1 15 15 THR CB C 15 40.878 40.878 70.289 -29.411 19716 95 1 2 . 1 1 15 15 THR H H 15 7.737 7.737 7.749 -0.012 19716 96 1 2 . 1 1 16 16 ARG N N 16 119.957 119.957 117.308 2.649 19716 97 1 2 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.501 0.035 19716 98 1 2 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.650 -28.619 19716 99 1 2 . 1 1 16 16 ARG CB C 16 30.325 30.325 31.967 -1.642 19716 100 1 2 . 1 1 16 16 ARG H H 16 7.976 7.976 8.191 -0.214 19716 101 1 2 . 1 1 17 17 CYS N N 17 125.729 125.729 118.626 7.103 19716 102 1 2 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.147 -0.131 19716 103 1 2 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.351 -28.462 19716 104 1 2 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.977 6.939 19716 105 1 2 . 1 1 17 17 CYS H H 17 7.545 7.545 8.132 -0.587 19716 106 1 2 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.300 0.016 19716 107 1 2 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.462 -26.585 19716 108 1 2 . 1 1 19 19 TYR N N 19 120.996 120.996 122.371 -1.375 19716 109 1 2 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.438 0.314 19716 110 1 2 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.526 -28.630 19716 111 1 2 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.297 0.486 19716 112 1 2 . 1 1 19 19 TYR H H 19 9.279 9.279 8.152 1.127 19716 113 1 2 . 1 1 20 20 LYS N N 20 120.532 120.532 116.518 4.014 19716 114 1 2 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.368 -0.271 19716 115 1 2 . 1 1 20 20 LYS CA C 20 30.697 30.697 54.870 -24.173 19716 116 1 2 . 1 1 20 20 LYS H H 20 7.479 7.479 7.164 0.315 19716 117 1 2 . 1 1 21 21 ASP N N 21 118.943 118.943 120.595 -1.652 19716 118 1 2 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.563 0.141 19716 119 1 2 . 1 1 21 21 ASP CA C 21 26.994 26.994 55.382 -28.388 19716 120 1 2 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.381 -0.449 19716 121 1 2 . 1 1 21 21 ASP H H 21 8.541 8.541 8.970 -0.429 19716 122 1 2 . 1 1 22 22 THR N N 22 112.397 112.397 112.813 -0.416 19716 123 1 2 . 1 1 22 22 THR HA H 22 4.380 4.380 4.321 0.059 19716 124 1 2 . 1 1 22 22 THR CA C 22 34.443 34.443 65.294 -30.851 19716 125 1 2 . 1 1 22 22 THR CB C 22 41.920 41.920 68.729 -26.809 19716 126 1 2 . 1 1 22 22 THR H H 22 7.841 7.841 8.656 -0.815 19716 127 1 2 . 1 1 23 23 LEU N N 23 123.090 123.090 124.328 -1.238 19716 128 1 2 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.259 0.166 19716 129 1 2 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.764 -29.670 19716 130 1 2 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.582 0.956 19716 131 1 2 . 1 1 23 23 LEU H H 23 8.170 8.170 8.474 -0.304 19716 132 1 2 . 1 1 24 24 GLY N N 24 108.963 108.963 106.378 2.585 19716 133 1 2 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.072 0.566 19716 134 1 2 . 1 1 24 24 GLY H H 24 8.059 8.059 7.402 0.657 19716 135 1 3 . 1 1 10 10 GLY N N 10 112.305 112.305 110.056 2.249 19716 136 1 3 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.887 -1.534 19716 137 1 3 . 1 1 10 10 GLY H H 10 9.140 9.140 8.140 1.000 19716 138 1 3 . 1 1 11 11 ASP N N 11 119.718 119.718 123.788 -4.070 19716 139 1 3 . 1 1 11 11 ASP HA H 11 4.722 4.722 3.652 1.070 19716 140 1 3 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.696 -28.859 19716 141 1 3 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.005 -1.994 19716 142 1 3 . 1 1 11 11 ASP H H 11 8.373 8.373 8.020 0.353 19716 143 1 3 . 1 1 12 12 HIS N N 12 115.290 115.290 125.339 -10.049 19716 144 1 3 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.588 -0.027 19716 145 1 3 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.167 -29.176 19716 146 1 3 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.172 -0.681 19716 147 1 3 . 1 1 12 12 HIS H H 12 7.261 7.261 7.685 -0.424 19716 148 1 3 . 1 1 13 13 TRP N N 13 117.667 117.667 125.514 -7.847 19716 149 1 3 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.803 -0.051 19716 150 1 3 . 1 1 13 13 TRP CA C 13 28.744 28.744 55.985 -27.241 19716 151 1 3 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.960 -0.822 19716 152 1 3 . 1 1 13 13 TRP H H 13 8.357 8.357 8.756 -0.399 19716 153 1 3 . 1 1 14 14 THR N N 14 120.635 120.635 118.482 2.153 19716 154 1 3 . 1 1 14 14 THR HA H 14 5.329 5.329 4.433 0.896 19716 155 1 3 . 1 1 14 14 THR CA C 14 37.987 37.987 63.850 -25.863 19716 156 1 3 . 1 1 14 14 THR CB C 14 42.004 42.004 69.319 -27.315 19716 157 1 3 . 1 1 14 14 THR H H 14 8.693 8.693 8.852 -0.159 19716 158 1 3 . 1 1 15 15 THR N N 15 108.064 108.064 115.673 -7.609 19716 159 1 3 . 1 1 15 15 THR HA H 15 4.097 4.097 4.182 -0.085 19716 160 1 3 . 1 1 15 15 THR CA C 15 35.617 35.617 65.002 -29.385 19716 161 1 3 . 1 1 15 15 THR CB C 15 40.878 40.878 70.207 -29.329 19716 162 1 3 . 1 1 15 15 THR H H 15 7.737 7.737 8.332 -0.595 19716 163 1 3 . 1 1 16 16 ARG N N 16 119.957 119.957 112.626 7.331 19716 164 1 3 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.526 0.010 19716 165 1 3 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.023 -28.992 19716 166 1 3 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.945 -2.620 19716 167 1 3 . 1 1 16 16 ARG H H 16 7.976 7.976 7.836 0.140 19716 168 1 3 . 1 1 17 17 CYS N N 17 125.729 125.729 119.919 5.810 19716 169 1 3 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.042 -0.026 19716 170 1 3 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.525 -28.636 19716 171 1 3 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.642 7.274 19716 172 1 3 . 1 1 17 17 CYS H H 17 7.545 7.545 7.878 -0.333 19716 173 1 3 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.324 -0.008 19716 174 1 3 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.722 -26.845 19716 175 1 3 . 1 1 19 19 TYR N N 19 120.996 120.996 120.366 0.630 19716 176 1 3 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.512 0.240 19716 177 1 3 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.147 -28.250 19716 178 1 3 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.131 0.652 19716 179 1 3 . 1 1 19 19 TYR H H 19 9.279 9.279 8.067 1.212 19716 180 1 3 . 1 1 20 20 LYS N N 20 120.532 120.532 115.594 4.938 19716 181 1 3 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.507 -0.410 19716 182 1 3 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.281 -24.584 19716 183 1 3 . 1 1 20 20 LYS H H 20 7.479 7.479 7.066 0.413 19716 184 1 3 . 1 1 21 21 ASP N N 21 118.943 118.943 123.156 -4.213 19716 185 1 3 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.582 0.122 19716 186 1 3 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.471 -27.477 19716 187 1 3 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.320 -0.388 19716 188 1 3 . 1 1 21 21 ASP H H 21 8.541 8.541 8.952 -0.411 19716 189 1 3 . 1 1 22 22 THR N N 22 112.397 112.397 110.187 2.210 19716 190 1 3 . 1 1 22 22 THR HA H 22 4.380 4.380 4.347 0.033 19716 191 1 3 . 1 1 22 22 THR CA C 22 34.443 34.443 64.406 -29.963 19716 192 1 3 . 1 1 22 22 THR CB C 22 41.920 41.920 68.952 -27.032 19716 193 1 3 . 1 1 22 22 THR H H 22 7.841 7.841 8.666 -0.825 19716 194 1 3 . 1 1 23 23 LEU N N 23 123.090 123.090 120.691 2.399 19716 195 1 3 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.239 0.186 19716 196 1 3 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.623 -29.529 19716 197 1 3 . 1 1 23 23 LEU CB C 23 42.538 42.538 42.012 0.526 19716 198 1 3 . 1 1 23 23 LEU H H 23 8.170 8.170 7.914 0.256 19716 199 1 3 . 1 1 24 24 GLY N N 24 108.963 108.963 106.984 1.979 19716 200 1 3 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.354 0.284 19716 201 1 3 . 1 1 24 24 GLY H H 24 8.059 8.059 8.210 -0.151 19716 202 1 4 . 1 1 10 10 GLY N N 10 112.305 112.305 112.206 0.099 19716 203 1 4 . 1 1 10 10 GLY CA C 10 43.353 43.353 45.087 -1.734 19716 204 1 4 . 1 1 10 10 GLY H H 10 9.140 9.140 8.261 0.879 19716 205 1 4 . 1 1 11 11 ASP N N 11 119.718 119.718 123.558 -3.840 19716 206 1 4 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.031 0.691 19716 207 1 4 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.754 -28.917 19716 208 1 4 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.172 -2.161 19716 209 1 4 . 1 1 11 11 ASP H H 11 8.373 8.373 8.133 0.240 19716 210 1 4 . 1 1 12 12 HIS N N 12 115.290 115.290 124.166 -8.876 19716 211 1 4 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.551 0.010 19716 212 1 4 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.598 -28.607 19716 213 1 4 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.291 -0.801 19716 214 1 4 . 1 1 12 12 HIS H H 12 7.261 7.261 7.293 -0.032 19716 215 1 4 . 1 1 13 13 TRP N N 13 117.667 117.667 125.073 -7.406 19716 216 1 4 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.731 0.021 19716 217 1 4 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.245 -29.501 19716 218 1 4 . 1 1 13 13 TRP CB C 13 30.138 30.138 29.730 0.408 19716 219 1 4 . 1 1 13 13 TRP H H 13 8.357 8.357 8.580 -0.223 19716 220 1 4 . 1 1 14 14 THR N N 14 120.635 120.635 115.200 5.435 19716 221 1 4 . 1 1 14 14 THR HA H 14 5.329 5.329 4.621 0.708 19716 222 1 4 . 1 1 14 14 THR CA C 14 37.987 37.987 62.632 -24.645 19716 223 1 4 . 1 1 14 14 THR CB C 14 42.004 42.004 69.323 -27.319 19716 224 1 4 . 1 1 14 14 THR H H 14 8.693 8.693 8.663 0.030 19716 225 1 4 . 1 1 15 15 THR N N 15 108.064 108.064 111.451 -3.387 19716 226 1 4 . 1 1 15 15 THR HA H 15 4.097 4.097 4.505 -0.408 19716 227 1 4 . 1 1 15 15 THR CA C 15 35.617 35.617 62.733 -27.116 19716 228 1 4 . 1 1 15 15 THR CB C 15 40.878 40.878 70.874 -29.996 19716 229 1 4 . 1 1 15 15 THR H H 15 7.737 7.737 7.693 0.044 19716 230 1 4 . 1 1 16 16 ARG N N 16 119.957 119.957 116.954 3.003 19716 231 1 4 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.553 -0.017 19716 232 1 4 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.254 -29.223 19716 233 1 4 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.518 -2.193 19716 234 1 4 . 1 1 16 16 ARG H H 16 7.976 7.976 7.863 0.113 19716 235 1 4 . 1 1 17 17 CYS N N 17 125.729 125.729 119.091 6.638 19716 236 1 4 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.046 -0.030 19716 237 1 4 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.417 -28.528 19716 238 1 4 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.835 7.081 19716 239 1 4 . 1 1 17 17 CYS H H 17 7.545 7.545 8.064 -0.519 19716 240 1 4 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.287 0.029 19716 241 1 4 . 1 1 18 18 PRO CA C 18 35.877 35.877 63.231 -27.354 19716 242 1 4 . 1 1 19 19 TYR N N 19 120.996 120.996 120.830 0.166 19716 243 1 4 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.565 0.187 19716 244 1 4 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.632 -28.736 19716 245 1 4 . 1 1 19 19 TYR CB C 19 37.783 37.783 38.071 -0.288 19716 246 1 4 . 1 1 19 19 TYR H H 19 9.279 9.279 7.578 1.701 19716 247 1 4 . 1 1 20 20 LYS N N 20 120.532 120.532 116.458 4.074 19716 248 1 4 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.542 -0.445 19716 249 1 4 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.200 -24.503 19716 250 1 4 . 1 1 20 20 LYS H H 20 7.479 7.479 7.366 0.113 19716 251 1 4 . 1 1 21 21 ASP N N 21 118.943 118.943 120.435 -1.492 19716 252 1 4 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.650 0.054 19716 253 1 4 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.804 -27.810 19716 254 1 4 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.521 -0.589 19716 255 1 4 . 1 1 21 21 ASP H H 21 8.541 8.541 8.922 -0.381 19716 256 1 4 . 1 1 22 22 THR N N 22 112.397 112.397 111.119 1.278 19716 257 1 4 . 1 1 22 22 THR HA H 22 4.380 4.380 4.299 0.081 19716 258 1 4 . 1 1 22 22 THR CA C 22 34.443 34.443 64.731 -30.288 19716 259 1 4 . 1 1 22 22 THR CB C 22 41.920 41.920 68.779 -26.859 19716 260 1 4 . 1 1 22 22 THR H H 22 7.841 7.841 8.758 -0.917 19716 261 1 4 . 1 1 23 23 LEU N N 23 123.090 123.090 119.988 3.102 19716 262 1 4 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.186 0.239 19716 263 1 4 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.593 -29.499 19716 264 1 4 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.537 1.001 19716 265 1 4 . 1 1 23 23 LEU H H 23 8.170 8.170 8.379 -0.209 19716 266 1 4 . 1 1 24 24 GLY N N 24 108.963 108.963 104.771 4.192 19716 267 1 4 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.831 0.807 19716 268 1 4 . 1 1 24 24 GLY H H 24 8.059 8.059 7.239 0.820 19716 269 1 5 . 1 1 10 10 GLY N N 10 112.305 112.305 110.618 1.687 19716 270 1 5 . 1 1 10 10 GLY CA C 10 43.353 43.353 45.174 -1.821 19716 271 1 5 . 1 1 10 10 GLY H H 10 9.140 9.140 8.395 0.745 19716 272 1 5 . 1 1 11 11 ASP N N 11 119.718 119.718 128.774 -9.056 19716 273 1 5 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.519 0.203 19716 274 1 5 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.898 -29.061 19716 275 1 5 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.264 -2.252 19716 276 1 5 . 1 1 11 11 ASP H H 11 8.373 8.373 8.484 -0.111 19716 277 1 5 . 1 1 12 12 HIS N N 12 115.290 115.290 125.534 -10.244 19716 278 1 5 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.698 -0.137 19716 279 1 5 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.118 -29.127 19716 280 1 5 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.022 -0.531 19716 281 1 5 . 1 1 12 12 HIS H H 12 7.261 7.261 7.937 -0.676 19716 282 1 5 . 1 1 13 13 TRP N N 13 117.667 117.667 124.842 -7.175 19716 283 1 5 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.649 0.103 19716 284 1 5 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.182 -29.438 19716 285 1 5 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.270 -0.132 19716 286 1 5 . 1 1 13 13 TRP H H 13 8.357 8.357 8.666 -0.309 19716 287 1 5 . 1 1 14 14 THR N N 14 120.635 120.635 117.738 2.897 19716 288 1 5 . 1 1 14 14 THR HA H 14 5.329 5.329 4.542 0.787 19716 289 1 5 . 1 1 14 14 THR CA C 14 37.987 37.987 62.664 -24.677 19716 290 1 5 . 1 1 14 14 THR CB C 14 42.004 42.004 68.123 -26.119 19716 291 1 5 . 1 1 14 14 THR H H 14 8.693 8.693 8.860 -0.167 19716 292 1 5 . 1 1 15 15 THR N N 15 108.064 108.064 110.565 -2.501 19716 293 1 5 . 1 1 15 15 THR HA H 15 4.097 4.097 4.552 -0.455 19716 294 1 5 . 1 1 15 15 THR CA C 15 35.617 35.617 62.628 -27.011 19716 295 1 5 . 1 1 15 15 THR CB C 15 40.878 40.878 70.395 -29.517 19716 296 1 5 . 1 1 15 15 THR H H 15 7.737 7.737 8.050 -0.313 19716 297 1 5 . 1 1 16 16 ARG N N 16 119.957 119.957 117.645 2.312 19716 298 1 5 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.543 -0.007 19716 299 1 5 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.135 -29.104 19716 300 1 5 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.535 -2.210 19716 301 1 5 . 1 1 16 16 ARG H H 16 7.976 7.976 7.915 0.061 19716 302 1 5 . 1 1 17 17 CYS N N 17 125.729 125.729 119.659 6.070 19716 303 1 5 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.271 -0.255 19716 304 1 5 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.535 -28.646 19716 305 1 5 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.686 7.230 19716 306 1 5 . 1 1 17 17 CYS H H 17 7.545 7.545 8.032 -0.487 19716 307 1 5 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.496 -0.180 19716 308 1 5 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.470 -26.593 19716 309 1 5 . 1 1 19 19 TYR N N 19 120.996 120.996 119.390 1.606 19716 310 1 5 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.519 0.233 19716 311 1 5 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.128 -28.232 19716 312 1 5 . 1 1 19 19 TYR CB C 19 37.783 37.783 38.132 -0.349 19716 313 1 5 . 1 1 19 19 TYR H H 19 9.279 9.279 7.760 1.519 19716 314 1 5 . 1 1 20 20 LYS N N 20 120.532 120.532 115.602 4.930 19716 315 1 5 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.596 -0.499 19716 316 1 5 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.463 -24.766 19716 317 1 5 . 1 1 20 20 LYS H H 20 7.479 7.479 7.364 0.115 19716 318 1 5 . 1 1 21 21 ASP N N 21 118.943 118.943 120.508 -1.565 19716 319 1 5 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.586 0.118 19716 320 1 5 . 1 1 21 21 ASP CA C 21 26.994 26.994 55.198 -28.204 19716 321 1 5 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.384 -0.452 19716 322 1 5 . 1 1 21 21 ASP H H 21 8.541 8.541 9.153 -0.612 19716 323 1 5 . 1 1 22 22 THR N N 22 112.397 112.397 108.749 3.648 19716 324 1 5 . 1 1 22 22 THR HA H 22 4.380 4.380 4.405 -0.025 19716 325 1 5 . 1 1 22 22 THR CA C 22 34.443 34.443 64.088 -29.645 19716 326 1 5 . 1 1 22 22 THR CB C 22 41.920 41.920 68.913 -26.993 19716 327 1 5 . 1 1 22 22 THR H H 22 7.841 7.841 8.570 -0.729 19716 328 1 5 . 1 1 23 23 LEU N N 23 123.090 123.090 121.372 1.718 19716 329 1 5 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.163 0.262 19716 330 1 5 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.928 -29.834 19716 331 1 5 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.932 0.606 19716 332 1 5 . 1 1 23 23 LEU H H 23 8.170 8.170 7.953 0.217 19716 333 1 5 . 1 1 24 24 GLY N N 24 108.963 108.963 106.798 2.165 19716 334 1 5 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.178 0.460 19716 335 1 5 . 1 1 24 24 GLY H H 24 8.059 8.059 8.281 -0.222 19716 336 1 6 . 1 1 10 10 GLY N N 10 112.305 112.305 115.349 -3.044 19716 337 1 6 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.900 -1.546 19716 338 1 6 . 1 1 10 10 GLY H H 10 9.140 9.140 8.538 0.602 19716 339 1 6 . 1 1 11 11 ASP N N 11 119.718 119.718 127.798 -8.080 19716 340 1 6 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.348 0.374 19716 341 1 6 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.906 -29.069 19716 342 1 6 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.887 -2.876 19716 343 1 6 . 1 1 11 11 ASP H H 11 8.373 8.373 8.033 0.340 19716 344 1 6 . 1 1 12 12 HIS N N 12 115.290 115.290 125.037 -9.747 19716 345 1 6 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.624 -0.063 19716 346 1 6 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.697 -28.706 19716 347 1 6 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.272 -0.781 19716 348 1 6 . 1 1 12 12 HIS H H 12 7.261 7.261 7.706 -0.445 19716 349 1 6 . 1 1 13 13 TRP N N 13 117.667 117.667 125.160 -7.493 19716 350 1 6 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.538 0.214 19716 351 1 6 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.119 -29.375 19716 352 1 6 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.130 0.008 19716 353 1 6 . 1 1 13 13 TRP H H 13 8.357 8.357 8.712 -0.355 19716 354 1 6 . 1 1 14 14 THR N N 14 120.635 120.635 114.528 6.107 19716 355 1 6 . 1 1 14 14 THR HA H 14 5.329 5.329 4.481 0.848 19716 356 1 6 . 1 1 14 14 THR CA C 14 37.987 37.987 62.943 -24.956 19716 357 1 6 . 1 1 14 14 THR CB C 14 42.004 42.004 69.495 -27.491 19716 358 1 6 . 1 1 14 14 THR H H 14 8.693 8.693 8.750 -0.057 19716 359 1 6 . 1 1 15 15 THR N N 15 108.064 108.064 111.856 -3.792 19716 360 1 6 . 1 1 15 15 THR HA H 15 4.097 4.097 4.339 -0.242 19716 361 1 6 . 1 1 15 15 THR CA C 15 35.617 35.617 63.108 -27.491 19716 362 1 6 . 1 1 15 15 THR CB C 15 40.878 40.878 70.477 -29.599 19716 363 1 6 . 1 1 15 15 THR H H 15 7.737 7.737 8.126 -0.389 19716 364 1 6 . 1 1 16 16 ARG N N 16 119.957 119.957 117.005 2.952 19716 365 1 6 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.460 0.076 19716 366 1 6 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.710 -28.679 19716 367 1 6 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.388 -2.063 19716 368 1 6 . 1 1 16 16 ARG H H 16 7.976 7.976 8.155 -0.179 19716 369 1 6 . 1 1 17 17 CYS N N 17 125.729 125.729 118.819 6.910 19716 370 1 6 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.096 -0.080 19716 371 1 6 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.493 -28.604 19716 372 1 6 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.990 6.926 19716 373 1 6 . 1 1 17 17 CYS H H 17 7.545 7.545 8.134 -0.589 19716 374 1 6 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.320 -0.004 19716 375 1 6 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.679 -26.802 19716 376 1 6 . 1 1 19 19 TYR N N 19 120.996 120.996 117.137 3.859 19716 377 1 6 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.585 0.167 19716 378 1 6 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.030 -28.134 19716 379 1 6 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.596 0.187 19716 380 1 6 . 1 1 19 19 TYR H H 19 9.279 9.279 7.674 1.605 19716 381 1 6 . 1 1 20 20 LYS N N 20 120.532 120.532 115.885 4.647 19716 382 1 6 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.498 -0.401 19716 383 1 6 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.079 -24.382 19716 384 1 6 . 1 1 20 20 LYS H H 20 7.479 7.479 7.172 0.307 19716 385 1 6 . 1 1 21 21 ASP N N 21 118.943 118.943 117.619 1.324 19716 386 1 6 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.865 -0.161 19716 387 1 6 . 1 1 21 21 ASP CA C 21 26.994 26.994 53.688 -26.694 19716 388 1 6 . 1 1 21 21 ASP CB C 21 40.932 40.932 42.038 -1.106 19716 389 1 6 . 1 1 21 21 ASP H H 21 8.541 8.541 8.872 -0.331 19716 390 1 6 . 1 1 22 22 THR N N 22 112.397 112.397 112.818 -0.421 19716 391 1 6 . 1 1 22 22 THR HA H 22 4.380 4.380 4.455 -0.075 19716 392 1 6 . 1 1 22 22 THR CA C 22 34.443 34.443 64.252 -29.809 19716 393 1 6 . 1 1 22 22 THR CB C 22 41.920 41.920 68.879 -26.959 19716 394 1 6 . 1 1 22 22 THR H H 22 7.841 7.841 8.662 -0.821 19716 395 1 6 . 1 1 23 23 LEU N N 23 123.090 123.090 122.650 0.440 19716 396 1 6 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.237 0.188 19716 397 1 6 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.324 -30.230 19716 398 1 6 . 1 1 23 23 LEU CB C 23 42.538 42.538 42.209 0.328 19716 399 1 6 . 1 1 23 23 LEU H H 23 8.170 8.170 7.899 0.271 19716 400 1 6 . 1 1 24 24 GLY N N 24 108.963 108.963 108.142 0.821 19716 401 1 6 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.636 0.002 19716 402 1 6 . 1 1 24 24 GLY H H 24 8.059 8.059 7.933 0.126 19716 403 1 7 . 1 1 10 10 GLY N N 10 112.305 112.305 111.785 0.520 19716 404 1 7 . 1 1 10 10 GLY CA C 10 43.353 43.353 43.694 -0.341 19716 405 1 7 . 1 1 10 10 GLY H H 10 9.140 9.140 8.296 0.844 19716 406 1 7 . 1 1 11 11 ASP N N 11 119.718 119.718 126.969 -7.251 19716 407 1 7 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.349 0.373 19716 408 1 7 . 1 1 11 11 ASP CA C 11 24.837 24.837 54.062 -29.225 19716 409 1 7 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.042 -2.031 19716 410 1 7 . 1 1 11 11 ASP H H 11 8.373 8.373 8.209 0.164 19716 411 1 7 . 1 1 12 12 HIS N N 12 115.290 115.290 125.526 -10.236 19716 412 1 7 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.640 -0.079 19716 413 1 7 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.042 -29.051 19716 414 1 7 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.000 -0.509 19716 415 1 7 . 1 1 12 12 HIS H H 12 7.261 7.261 7.803 -0.542 19716 416 1 7 . 1 1 13 13 TRP N N 13 117.667 117.667 125.833 -8.166 19716 417 1 7 . 1 1 13 13 TRP HA H 13 4.752 4.752 5.216 -0.464 19716 418 1 7 . 1 1 13 13 TRP CA C 13 28.744 28.744 56.470 -27.726 19716 419 1 7 . 1 1 13 13 TRP CB C 13 30.138 30.138 31.227 -1.089 19716 420 1 7 . 1 1 13 13 TRP H H 13 8.357 8.357 8.872 -0.515 19716 421 1 7 . 1 1 14 14 THR N N 14 120.635 120.635 117.730 2.905 19716 422 1 7 . 1 1 14 14 THR HA H 14 5.329 5.329 4.509 0.820 19716 423 1 7 . 1 1 14 14 THR CA C 14 37.987 37.987 63.416 -25.429 19716 424 1 7 . 1 1 14 14 THR CB C 14 42.004 42.004 69.352 -27.348 19716 425 1 7 . 1 1 14 14 THR H H 14 8.693 8.693 8.709 -0.016 19716 426 1 7 . 1 1 15 15 THR N N 15 108.064 108.064 112.339 -4.275 19716 427 1 7 . 1 1 15 15 THR HA H 15 4.097 4.097 4.264 -0.167 19716 428 1 7 . 1 1 15 15 THR CA C 15 35.617 35.617 63.942 -28.325 19716 429 1 7 . 1 1 15 15 THR CB C 15 40.878 40.878 69.983 -29.105 19716 430 1 7 . 1 1 15 15 THR H H 15 7.737 7.737 7.769 -0.032 19716 431 1 7 . 1 1 16 16 ARG N N 16 119.957 119.957 115.462 4.495 19716 432 1 7 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.537 -0.001 19716 433 1 7 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.215 -29.184 19716 434 1 7 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.589 -2.264 19716 435 1 7 . 1 1 16 16 ARG H H 16 7.976 7.976 7.730 0.246 19716 436 1 7 . 1 1 17 17 CYS N N 17 125.729 125.729 118.840 6.889 19716 437 1 7 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.209 -0.193 19716 438 1 7 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.561 -28.672 19716 439 1 7 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.704 7.212 19716 440 1 7 . 1 1 17 17 CYS H H 17 7.545 7.545 8.083 -0.538 19716 441 1 7 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.267 0.049 19716 442 1 7 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.944 -27.067 19716 443 1 7 . 1 1 19 19 TYR N N 19 120.996 120.996 118.691 2.305 19716 444 1 7 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.515 0.237 19716 445 1 7 . 1 1 19 19 TYR CA C 19 28.896 28.896 56.718 -27.822 19716 446 1 7 . 1 1 19 19 TYR CB C 19 37.783 37.783 36.624 1.159 19716 447 1 7 . 1 1 19 19 TYR H H 19 9.279 9.279 7.756 1.523 19716 448 1 7 . 1 1 20 20 LYS N N 20 120.532 120.532 116.582 3.950 19716 449 1 7 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.354 -0.257 19716 450 1 7 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.304 -24.608 19716 451 1 7 . 1 1 20 20 LYS H H 20 7.479 7.479 7.232 0.247 19716 452 1 7 . 1 1 21 21 ASP N N 21 118.943 118.943 120.239 -1.296 19716 453 1 7 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.479 0.225 19716 454 1 7 . 1 1 21 21 ASP CA C 21 26.994 26.994 56.723 -29.729 19716 455 1 7 . 1 1 21 21 ASP CB C 21 40.932 40.932 40.959 -0.027 19716 456 1 7 . 1 1 21 21 ASP H H 21 8.541 8.541 9.179 -0.638 19716 457 1 7 . 1 1 22 22 THR N N 22 112.397 112.397 105.636 6.761 19716 458 1 7 . 1 1 22 22 THR HA H 22 4.380 4.380 4.672 -0.292 19716 459 1 7 . 1 1 22 22 THR CA C 22 34.443 34.443 63.908 -29.465 19716 460 1 7 . 1 1 22 22 THR CB C 22 41.920 41.920 68.907 -26.988 19716 461 1 7 . 1 1 22 22 THR H H 22 7.841 7.841 8.263 -0.422 19716 462 1 7 . 1 1 23 23 LEU N N 23 123.090 123.090 123.666 -0.576 19716 463 1 7 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.127 0.298 19716 464 1 7 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.893 -29.799 19716 465 1 7 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.928 0.610 19716 466 1 7 . 1 1 23 23 LEU H H 23 8.170 8.170 8.247 -0.077 19716 467 1 7 . 1 1 24 24 GLY N N 24 108.963 108.963 105.342 3.621 19716 468 1 7 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.228 0.409 19716 469 1 7 . 1 1 24 24 GLY H H 24 8.059 8.059 7.912 0.147 19716 470 1 8 . 1 1 10 10 GLY N N 10 112.305 112.305 109.287 3.018 19716 471 1 8 . 1 1 10 10 GLY CA C 10 43.353 43.353 45.391 -2.038 19716 472 1 8 . 1 1 10 10 GLY H H 10 9.140 9.140 8.237 0.903 19716 473 1 8 . 1 1 11 11 ASP N N 11 119.718 119.718 127.422 -7.704 19716 474 1 8 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.659 0.063 19716 475 1 8 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.195 -28.358 19716 476 1 8 . 1 1 11 11 ASP CB C 11 39.011 39.011 42.074 -3.063 19716 477 1 8 . 1 1 11 11 ASP H H 11 8.373 8.373 8.478 -0.105 19716 478 1 8 . 1 1 12 12 HIS N N 12 115.290 115.290 125.851 -10.561 19716 479 1 8 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.677 -0.116 19716 480 1 8 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.993 -29.003 19716 481 1 8 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.103 -0.612 19716 482 1 8 . 1 1 12 12 HIS H H 12 7.261 7.261 8.064 -0.803 19716 483 1 8 . 1 1 13 13 TRP N N 13 117.667 117.667 125.285 -7.618 19716 484 1 8 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.722 0.030 19716 485 1 8 . 1 1 13 13 TRP CA C 13 28.744 28.744 57.536 -28.792 19716 486 1 8 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.268 -0.130 19716 487 1 8 . 1 1 13 13 TRP H H 13 8.357 8.357 8.673 -0.316 19716 488 1 8 . 1 1 14 14 THR N N 14 120.635 120.635 119.592 1.043 19716 489 1 8 . 1 1 14 14 THR HA H 14 5.329 5.329 4.485 0.844 19716 490 1 8 . 1 1 14 14 THR CA C 14 37.987 37.987 63.101 -25.114 19716 491 1 8 . 1 1 14 14 THR CB C 14 42.004 42.004 68.655 -26.651 19716 492 1 8 . 1 1 14 14 THR H H 14 8.693 8.693 8.887 -0.194 19716 493 1 8 . 1 1 15 15 THR N N 15 108.064 108.064 112.356 -4.292 19716 494 1 8 . 1 1 15 15 THR HA H 15 4.097 4.097 4.411 -0.314 19716 495 1 8 . 1 1 15 15 THR CA C 15 35.617 35.617 63.095 -27.478 19716 496 1 8 . 1 1 15 15 THR CB C 15 40.878 40.878 70.746 -29.868 19716 497 1 8 . 1 1 15 15 THR H H 15 7.737 7.737 7.868 -0.131 19716 498 1 8 . 1 1 16 16 ARG N N 16 119.957 119.957 116.212 3.745 19716 499 1 8 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.541 -0.005 19716 500 1 8 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.924 -28.893 19716 501 1 8 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.864 -2.539 19716 502 1 8 . 1 1 16 16 ARG H H 16 7.976 7.976 7.968 0.008 19716 503 1 8 . 1 1 17 17 CYS N N 17 125.729 125.729 118.899 6.830 19716 504 1 8 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.250 -0.234 19716 505 1 8 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.495 -28.606 19716 506 1 8 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.892 7.024 19716 507 1 8 . 1 1 17 17 CYS H H 17 7.545 7.545 8.022 -0.477 19716 508 1 8 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.316 -0.000 19716 509 1 8 . 1 1 18 18 PRO CA C 18 35.877 35.877 63.257 -27.380 19716 510 1 8 . 1 1 19 19 TYR N N 19 120.996 120.996 119.865 1.131 19716 511 1 8 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.610 0.142 19716 512 1 8 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.588 -28.692 19716 513 1 8 . 1 1 19 19 TYR CB C 19 37.783 37.783 38.723 -0.940 19716 514 1 8 . 1 1 19 19 TYR H H 19 9.279 9.279 7.401 1.878 19716 515 1 8 . 1 1 20 20 LYS N N 20 120.532 120.532 116.216 4.316 19716 516 1 8 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.424 -0.327 19716 517 1 8 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.229 -24.532 19716 518 1 8 . 1 1 20 20 LYS H H 20 7.479 7.479 7.458 0.021 19716 519 1 8 . 1 1 21 21 ASP N N 21 118.943 118.943 121.673 -2.730 19716 520 1 8 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.551 0.153 19716 521 1 8 . 1 1 21 21 ASP CA C 21 26.994 26.994 55.314 -28.320 19716 522 1 8 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.055 -0.123 19716 523 1 8 . 1 1 21 21 ASP H H 21 8.541 8.541 9.159 -0.618 19716 524 1 8 . 1 1 22 22 THR N N 22 112.397 112.397 110.140 2.257 19716 525 1 8 . 1 1 22 22 THR HA H 22 4.380 4.380 4.308 0.072 19716 526 1 8 . 1 1 22 22 THR CA C 22 34.443 34.443 64.480 -30.037 19716 527 1 8 . 1 1 22 22 THR CB C 22 41.920 41.920 68.912 -26.992 19716 528 1 8 . 1 1 22 22 THR H H 22 7.841 7.841 8.623 -0.782 19716 529 1 8 . 1 1 23 23 LEU N N 23 123.090 123.090 124.287 -1.197 19716 530 1 8 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.278 0.147 19716 531 1 8 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.313 -30.219 19716 532 1 8 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.880 0.658 19716 533 1 8 . 1 1 23 23 LEU H H 23 8.170 8.170 8.016 0.154 19716 534 1 8 . 1 1 24 24 GLY N N 24 108.963 108.963 107.196 1.767 19716 535 1 8 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.417 0.221 19716 536 1 8 . 1 1 24 24 GLY H H 24 8.059 8.059 8.117 -0.058 19716 537 1 9 . 1 1 10 10 GLY N N 10 112.305 112.305 110.644 1.661 19716 538 1 9 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.907 -1.554 19716 539 1 9 . 1 1 10 10 GLY H H 10 9.140 9.140 8.168 0.972 19716 540 1 9 . 1 1 11 11 ASP N N 11 119.718 119.718 129.111 -9.393 19716 541 1 9 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.326 0.396 19716 542 1 9 . 1 1 11 11 ASP CA C 11 24.837 24.837 54.012 -29.175 19716 543 1 9 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.450 -2.439 19716 544 1 9 . 1 1 11 11 ASP H H 11 8.373 8.373 8.374 -0.001 19716 545 1 9 . 1 1 12 12 HIS N N 12 115.290 115.290 125.752 -10.462 19716 546 1 9 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.549 0.012 19716 547 1 9 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.256 -28.265 19716 548 1 9 . 1 1 12 12 HIS CB C 12 30.491 30.491 30.587 -0.096 19716 549 1 9 . 1 1 12 12 HIS H H 12 7.261 7.261 7.506 -0.245 19716 550 1 9 . 1 1 13 13 TRP N N 13 117.667 117.667 125.539 -7.872 19716 551 1 9 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.696 0.056 19716 552 1 9 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.031 -29.287 19716 553 1 9 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.357 -0.219 19716 554 1 9 . 1 1 13 13 TRP H H 13 8.357 8.357 8.682 -0.325 19716 555 1 9 . 1 1 14 14 THR N N 14 120.635 120.635 117.130 3.505 19716 556 1 9 . 1 1 14 14 THR HA H 14 5.329 5.329 4.512 0.817 19716 557 1 9 . 1 1 14 14 THR CA C 14 37.987 37.987 62.805 -24.818 19716 558 1 9 . 1 1 14 14 THR CB C 14 42.004 42.004 68.684 -26.680 19716 559 1 9 . 1 1 14 14 THR H H 14 8.693 8.693 8.903 -0.210 19716 560 1 9 . 1 1 15 15 THR N N 15 108.064 108.064 111.097 -3.033 19716 561 1 9 . 1 1 15 15 THR HA H 15 4.097 4.097 4.404 -0.307 19716 562 1 9 . 1 1 15 15 THR CA C 15 35.617 35.617 62.897 -27.280 19716 563 1 9 . 1 1 15 15 THR CB C 15 40.878 40.878 70.418 -29.541 19716 564 1 9 . 1 1 15 15 THR H H 15 7.737 7.737 8.131 -0.394 19716 565 1 9 . 1 1 16 16 ARG N N 16 119.957 119.957 116.902 3.055 19716 566 1 9 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.548 -0.012 19716 567 1 9 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.961 -28.930 19716 568 1 9 . 1 1 16 16 ARG CB C 16 30.325 30.325 33.072 -2.747 19716 569 1 9 . 1 1 16 16 ARG H H 16 7.976 7.976 8.049 -0.073 19716 570 1 9 . 1 1 17 17 CYS N N 17 125.729 125.729 119.755 5.974 19716 571 1 9 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.259 -0.243 19716 572 1 9 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.441 -28.552 19716 573 1 9 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.807 7.109 19716 574 1 9 . 1 1 17 17 CYS H H 17 7.545 7.545 8.021 -0.476 19716 575 1 9 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.455 -0.139 19716 576 1 9 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.347 -26.470 19716 577 1 9 . 1 1 19 19 TYR N N 19 120.996 120.996 119.312 1.684 19716 578 1 9 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.473 0.279 19716 579 1 9 . 1 1 19 19 TYR CA C 19 28.896 28.896 56.946 -28.050 19716 580 1 9 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.820 -0.037 19716 581 1 9 . 1 1 19 19 TYR H H 19 9.279 9.279 7.791 1.488 19716 582 1 9 . 1 1 20 20 LYS N N 20 120.532 120.532 115.009 5.523 19716 583 1 9 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.319 -0.222 19716 584 1 9 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.318 -24.620 19716 585 1 9 . 1 1 20 20 LYS H H 20 7.479 7.479 7.416 0.063 19716 586 1 9 . 1 1 21 21 ASP N N 21 118.943 118.943 120.498 -1.555 19716 587 1 9 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.616 0.088 19716 588 1 9 . 1 1 21 21 ASP CA C 21 26.994 26.994 55.032 -28.038 19716 589 1 9 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.501 -0.569 19716 590 1 9 . 1 1 21 21 ASP H H 21 8.541 8.541 8.902 -0.361 19716 591 1 9 . 1 1 22 22 THR N N 22 112.397 112.397 108.642 3.755 19716 592 1 9 . 1 1 22 22 THR HA H 22 4.380 4.380 4.316 0.064 19716 593 1 9 . 1 1 22 22 THR CA C 22 34.443 34.443 64.433 -29.990 19716 594 1 9 . 1 1 22 22 THR CB C 22 41.920 41.920 68.903 -26.983 19716 595 1 9 . 1 1 22 22 THR H H 22 7.841 7.841 8.614 -0.773 19716 596 1 9 . 1 1 23 23 LEU N N 23 123.090 123.090 124.429 -1.339 19716 597 1 9 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.171 0.254 19716 598 1 9 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.913 -30.820 19716 599 1 9 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.877 0.661 19716 600 1 9 . 1 1 23 23 LEU H H 23 8.170 8.170 8.162 0.008 19716 601 1 9 . 1 1 24 24 GLY N N 24 108.963 108.963 106.521 2.442 19716 602 1 9 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.168 0.470 19716 603 1 9 . 1 1 24 24 GLY H H 24 8.059 8.059 8.110 -0.051 19716 604 1 10 . 1 1 10 10 GLY N N 10 112.305 112.305 112.775 -0.470 19716 605 1 10 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.928 -1.575 19716 606 1 10 . 1 1 10 10 GLY H H 10 9.140 9.140 8.046 1.094 19716 607 1 10 . 1 1 11 11 ASP N N 11 119.718 119.718 128.315 -8.597 19716 608 1 10 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.433 0.289 19716 609 1 10 . 1 1 11 11 ASP CA C 11 24.837 24.837 54.263 -29.426 19716 610 1 10 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.502 -2.491 19716 611 1 10 . 1 1 11 11 ASP H H 11 8.373 8.373 7.925 0.448 19716 612 1 10 . 1 1 12 12 HIS N N 12 115.290 115.290 124.597 -9.307 19716 613 1 10 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.573 -0.012 19716 614 1 10 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.233 -29.242 19716 615 1 10 . 1 1 12 12 HIS CB C 12 30.491 30.491 30.911 -0.420 19716 616 1 10 . 1 1 12 12 HIS H H 12 7.261 7.261 8.096 -0.835 19716 617 1 10 . 1 1 13 13 TRP N N 13 117.667 117.667 125.482 -7.815 19716 618 1 10 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.710 0.042 19716 619 1 10 . 1 1 13 13 TRP CA C 13 28.744 28.744 57.677 -28.933 19716 620 1 10 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.192 -0.054 19716 621 1 10 . 1 1 13 13 TRP H H 13 8.357 8.357 8.726 -0.369 19716 622 1 10 . 1 1 14 14 THR N N 14 120.635 120.635 117.690 2.945 19716 623 1 10 . 1 1 14 14 THR HA H 14 5.329 5.329 4.533 0.796 19716 624 1 10 . 1 1 14 14 THR CA C 14 37.987 37.987 63.372 -25.385 19716 625 1 10 . 1 1 14 14 THR CB C 14 42.004 42.004 68.175 -26.171 19716 626 1 10 . 1 1 14 14 THR H H 14 8.693 8.693 8.763 -0.070 19716 627 1 10 . 1 1 15 15 THR N N 15 108.064 108.064 111.996 -3.932 19716 628 1 10 . 1 1 15 15 THR HA H 15 4.097 4.097 4.431 -0.334 19716 629 1 10 . 1 1 15 15 THR CA C 15 35.617 35.617 62.954 -27.337 19716 630 1 10 . 1 1 15 15 THR CB C 15 40.878 40.878 70.633 -29.755 19716 631 1 10 . 1 1 15 15 THR H H 15 7.737 7.737 7.635 0.102 19716 632 1 10 . 1 1 16 16 ARG N N 16 119.957 119.957 116.874 3.083 19716 633 1 10 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.507 0.029 19716 634 1 10 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.897 -28.866 19716 635 1 10 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.243 -1.919 19716 636 1 10 . 1 1 16 16 ARG H H 16 7.976 7.976 8.251 -0.275 19716 637 1 10 . 1 1 17 17 CYS N N 17 125.729 125.729 119.215 6.514 19716 638 1 10 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.253 -0.237 19716 639 1 10 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.453 -28.564 19716 640 1 10 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.783 7.133 19716 641 1 10 . 1 1 17 17 CYS H H 17 7.545 7.545 8.128 -0.583 19716 642 1 10 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.315 0.001 19716 643 1 10 . 1 1 18 18 PRO CA C 18 35.877 35.877 63.203 -27.326 19716 644 1 10 . 1 1 19 19 TYR N N 19 120.996 120.996 120.424 0.572 19716 645 1 10 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.531 0.221 19716 646 1 10 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.188 -28.292 19716 647 1 10 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.571 0.212 19716 648 1 10 . 1 1 19 19 TYR H H 19 9.279 9.279 7.938 1.341 19716 649 1 10 . 1 1 20 20 LYS N N 20 120.532 120.532 116.630 3.902 19716 650 1 10 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.552 -0.455 19716 651 1 10 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.062 -24.365 19716 652 1 10 . 1 1 20 20 LYS H H 20 7.479 7.479 7.027 0.452 19716 653 1 10 . 1 1 21 21 ASP N N 21 118.943 118.943 120.839 -1.896 19716 654 1 10 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.677 0.027 19716 655 1 10 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.943 -27.949 19716 656 1 10 . 1 1 21 21 ASP CB C 21 40.932 40.932 39.498 1.434 19716 657 1 10 . 1 1 21 21 ASP H H 21 8.541 8.541 9.527 -0.986 19716 658 1 10 . 1 1 22 22 THR N N 22 112.397 112.397 112.638 -0.241 19716 659 1 10 . 1 1 22 22 THR HA H 22 4.380 4.380 3.904 0.476 19716 660 1 10 . 1 1 22 22 THR CA C 22 34.443 34.443 65.835 -31.392 19716 661 1 10 . 1 1 22 22 THR CB C 22 41.920 41.920 67.227 -25.306 19716 662 1 10 . 1 1 22 22 THR H H 22 7.841 7.841 8.364 -0.523 19716 663 1 10 . 1 1 23 23 LEU N N 23 123.090 123.090 124.589 -1.499 19716 664 1 10 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.107 0.318 19716 665 1 10 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.866 -30.772 19716 666 1 10 . 1 1 23 23 LEU CB C 23 42.538 42.538 42.131 0.407 19716 667 1 10 . 1 1 23 23 LEU H H 23 8.170 8.170 8.517 -0.347 19716 668 1 10 . 1 1 24 24 GLY N N 24 108.963 108.963 107.385 1.578 19716 669 1 10 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.021 0.617 19716 670 1 10 . 1 1 24 24 GLY H H 24 8.059 8.059 8.252 -0.193 19716 671 1 11 . 1 1 10 10 GLY N N 10 112.305 112.305 109.947 2.358 19716 672 1 11 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.678 -1.325 19716 673 1 11 . 1 1 10 10 GLY H H 10 9.140 9.140 8.076 1.064 19716 674 1 11 . 1 1 11 11 ASP N N 11 119.718 119.718 129.441 -9.723 19716 675 1 11 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.340 0.382 19716 676 1 11 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.807 -28.971 19716 677 1 11 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.254 -2.243 19716 678 1 11 . 1 1 11 11 ASP H H 11 8.373 8.373 8.511 -0.138 19716 679 1 11 . 1 1 12 12 HIS N N 12 115.290 115.290 125.446 -10.156 19716 680 1 11 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.854 -0.293 19716 681 1 11 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.872 -28.881 19716 682 1 11 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.483 -0.992 19716 683 1 11 . 1 1 12 12 HIS H H 12 7.261 7.261 7.383 -0.122 19716 684 1 11 . 1 1 13 13 TRP N N 13 117.667 117.667 126.805 -9.138 19716 685 1 11 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.609 0.143 19716 686 1 11 . 1 1 13 13 TRP CA C 13 28.744 28.744 58.442 -29.698 19716 687 1 11 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.055 0.083 19716 688 1 11 . 1 1 13 13 TRP H H 13 8.357 8.357 8.022 0.335 19716 689 1 11 . 1 1 14 14 THR N N 14 120.635 120.635 114.721 5.914 19716 690 1 11 . 1 1 14 14 THR HA H 14 5.329 5.329 4.532 0.797 19716 691 1 11 . 1 1 14 14 THR CA C 14 37.987 37.987 63.236 -25.249 19716 692 1 11 . 1 1 14 14 THR CB C 14 42.004 42.004 69.488 -27.484 19716 693 1 11 . 1 1 14 14 THR H H 14 8.693 8.693 8.738 -0.045 19716 694 1 11 . 1 1 15 15 THR N N 15 108.064 108.064 111.246 -3.182 19716 695 1 11 . 1 1 15 15 THR HA H 15 4.097 4.097 4.365 -0.268 19716 696 1 11 . 1 1 15 15 THR CA C 15 35.617 35.617 63.663 -28.046 19716 697 1 11 . 1 1 15 15 THR CB C 15 40.878 40.878 70.533 -29.655 19716 698 1 11 . 1 1 15 15 THR H H 15 7.737 7.737 8.185 -0.448 19716 699 1 11 . 1 1 16 16 ARG N N 16 119.957 119.957 116.932 3.025 19716 700 1 11 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.535 0.001 19716 701 1 11 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.049 -29.018 19716 702 1 11 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.132 -1.807 19716 703 1 11 . 1 1 16 16 ARG H H 16 7.976 7.976 8.166 -0.190 19716 704 1 11 . 1 1 17 17 CYS N N 17 125.729 125.729 117.516 8.213 19716 705 1 11 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.155 -0.139 19716 706 1 11 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.257 -28.368 19716 707 1 11 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.836 7.080 19716 708 1 11 . 1 1 17 17 CYS H H 17 7.545 7.545 8.137 -0.592 19716 709 1 11 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.354 -0.038 19716 710 1 11 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.155 -26.278 19716 711 1 11 . 1 1 19 19 TYR N N 19 120.996 120.996 118.481 2.515 19716 712 1 11 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.235 0.517 19716 713 1 11 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.060 -28.164 19716 714 1 11 . 1 1 19 19 TYR CB C 19 37.783 37.783 36.329 1.454 19716 715 1 11 . 1 1 19 19 TYR H H 19 9.279 9.279 8.171 1.108 19716 716 1 11 . 1 1 20 20 LYS N N 20 120.532 120.532 115.212 5.320 19716 717 1 11 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.269 -0.172 19716 718 1 11 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.091 -24.394 19716 719 1 11 . 1 1 20 20 LYS H H 20 7.479 7.479 7.344 0.135 19716 720 1 11 . 1 1 21 21 ASP N N 21 118.943 118.943 120.566 -1.623 19716 721 1 11 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.680 0.024 19716 722 1 11 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.843 -27.849 19716 723 1 11 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.585 -0.653 19716 724 1 11 . 1 1 21 21 ASP H H 21 8.541 8.541 8.959 -0.418 19716 725 1 11 . 1 1 22 22 THR N N 22 112.397 112.397 109.228 3.169 19716 726 1 11 . 1 1 22 22 THR HA H 22 4.380 4.380 4.237 0.143 19716 727 1 11 . 1 1 22 22 THR CA C 22 34.443 34.443 64.670 -30.227 19716 728 1 11 . 1 1 22 22 THR CB C 22 41.920 41.920 68.871 -26.951 19716 729 1 11 . 1 1 22 22 THR H H 22 7.841 7.841 8.517 -0.676 19716 730 1 11 . 1 1 23 23 LEU N N 23 123.090 123.090 122.832 0.258 19716 731 1 11 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.140 0.285 19716 732 1 11 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.023 -29.929 19716 733 1 11 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.573 0.965 19716 734 1 11 . 1 1 23 23 LEU H H 23 8.170 8.170 8.331 -0.161 19716 735 1 11 . 1 1 24 24 GLY N N 24 108.963 108.963 104.351 4.612 19716 736 1 11 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.679 0.959 19716 737 1 11 . 1 1 24 24 GLY H H 24 8.059 8.059 7.636 0.423 19716 738 1 12 . 1 1 10 10 GLY N N 10 112.305 112.305 111.176 1.129 19716 739 1 12 . 1 1 10 10 GLY CA C 10 43.353 43.353 43.535 -0.182 19716 740 1 12 . 1 1 10 10 GLY H H 10 9.140 9.140 8.351 0.789 19716 741 1 12 . 1 1 11 11 ASP N N 11 119.718 119.718 125.247 -5.529 19716 742 1 12 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.052 0.670 19716 743 1 12 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.760 -28.923 19716 744 1 12 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.127 -2.116 19716 745 1 12 . 1 1 11 11 ASP H H 11 8.373 8.373 8.117 0.256 19716 746 1 12 . 1 1 12 12 HIS N N 12 115.290 115.290 125.750 -10.460 19716 747 1 12 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.636 -0.075 19716 748 1 12 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.114 -29.122 19716 749 1 12 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.008 -0.517 19716 750 1 12 . 1 1 12 12 HIS H H 12 7.261 7.261 7.785 -0.524 19716 751 1 12 . 1 1 13 13 TRP N N 13 117.667 117.667 125.777 -8.110 19716 752 1 12 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.794 -0.042 19716 753 1 12 . 1 1 13 13 TRP CA C 13 28.744 28.744 56.339 -27.595 19716 754 1 12 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.920 -0.782 19716 755 1 12 . 1 1 13 13 TRP H H 13 8.357 8.357 8.773 -0.416 19716 756 1 12 . 1 1 14 14 THR N N 14 120.635 120.635 118.438 2.197 19716 757 1 12 . 1 1 14 14 THR HA H 14 5.329 5.329 4.445 0.884 19716 758 1 12 . 1 1 14 14 THR CA C 14 37.987 37.987 63.819 -25.832 19716 759 1 12 . 1 1 14 14 THR CB C 14 42.004 42.004 69.244 -27.240 19716 760 1 12 . 1 1 14 14 THR H H 14 8.693 8.693 8.847 -0.154 19716 761 1 12 . 1 1 15 15 THR N N 15 108.064 108.064 115.238 -7.174 19716 762 1 12 . 1 1 15 15 THR HA H 15 4.097 4.097 4.208 -0.111 19716 763 1 12 . 1 1 15 15 THR CA C 15 35.617 35.617 64.897 -29.280 19716 764 1 12 . 1 1 15 15 THR CB C 15 40.878 40.878 70.236 -29.358 19716 765 1 12 . 1 1 15 15 THR H H 15 7.737 7.737 8.276 -0.539 19716 766 1 12 . 1 1 16 16 ARG N N 16 119.957 119.957 112.727 7.230 19716 767 1 12 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.640 -0.104 19716 768 1 12 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.929 -28.898 19716 769 1 12 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.894 -2.568 19716 770 1 12 . 1 1 16 16 ARG H H 16 7.976 7.976 7.789 0.187 19716 771 1 12 . 1 1 17 17 CYS N N 17 125.729 125.729 119.732 5.997 19716 772 1 12 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.069 -0.053 19716 773 1 12 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.473 -28.584 19716 774 1 12 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.792 7.124 19716 775 1 12 . 1 1 17 17 CYS H H 17 7.545 7.545 7.969 -0.424 19716 776 1 12 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.316 0.000 19716 777 1 12 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.771 -26.894 19716 778 1 12 . 1 1 19 19 TYR N N 19 120.996 120.996 119.347 1.649 19716 779 1 12 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.505 0.247 19716 780 1 12 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.162 -28.266 19716 781 1 12 . 1 1 19 19 TYR CB C 19 37.783 37.783 36.952 0.831 19716 782 1 12 . 1 1 19 19 TYR H H 19 9.279 9.279 7.825 1.454 19716 783 1 12 . 1 1 20 20 LYS N N 20 120.532 120.532 115.047 5.485 19716 784 1 12 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.411 -0.314 19716 785 1 12 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.093 -24.396 19716 786 1 12 . 1 1 20 20 LYS H H 20 7.479 7.479 7.154 0.325 19716 787 1 12 . 1 1 21 21 ASP N N 21 118.943 118.943 120.265 -1.322 19716 788 1 12 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.704 -0.000 19716 789 1 12 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.439 -27.445 19716 790 1 12 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.578 -0.646 19716 791 1 12 . 1 1 21 21 ASP H H 21 8.541 8.541 9.210 -0.669 19716 792 1 12 . 1 1 22 22 THR N N 22 112.397 112.397 114.624 -2.227 19716 793 1 12 . 1 1 22 22 THR HA H 22 4.380 4.380 4.027 0.353 19716 794 1 12 . 1 1 22 22 THR CA C 22 34.443 34.443 66.003 -31.560 19716 795 1 12 . 1 1 22 22 THR CB C 22 41.920 41.920 68.185 -26.265 19716 796 1 12 . 1 1 22 22 THR H H 22 7.841 7.841 8.843 -1.002 19716 797 1 12 . 1 1 23 23 LEU N N 23 123.090 123.090 124.658 -1.568 19716 798 1 12 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.138 0.287 19716 799 1 12 . 1 1 23 23 LEU CA C 23 27.094 27.094 58.752 -31.658 19716 800 1 12 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.775 0.763 19716 801 1 12 . 1 1 23 23 LEU H H 23 8.170 8.170 8.262 -0.092 19716 802 1 12 . 1 1 24 24 GLY N N 24 108.963 108.963 106.555 2.408 19716 803 1 12 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.886 0.752 19716 804 1 12 . 1 1 24 24 GLY H H 24 8.059 8.059 7.708 0.351 19716 805 1 13 . 1 1 10 10 GLY N N 10 112.305 112.305 113.213 -0.908 19716 806 1 13 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.262 -0.909 19716 807 1 13 . 1 1 10 10 GLY H H 10 9.140 9.140 7.917 1.223 19716 808 1 13 . 1 1 11 11 ASP N N 11 119.718 119.718 129.823 -10.105 19716 809 1 13 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.308 0.414 19716 810 1 13 . 1 1 11 11 ASP CA C 11 24.837 24.837 54.096 -29.259 19716 811 1 13 . 1 1 11 11 ASP CB C 11 39.011 39.011 40.769 -1.758 19716 812 1 13 . 1 1 11 11 ASP H H 11 8.373 8.373 7.962 0.411 19716 813 1 13 . 1 1 12 12 HIS N N 12 115.290 115.290 124.837 -9.547 19716 814 1 13 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.633 -0.072 19716 815 1 13 . 1 1 12 12 HIS CA C 12 25.991 25.991 55.250 -29.259 19716 816 1 13 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.635 -1.144 19716 817 1 13 . 1 1 12 12 HIS H H 12 7.261 7.261 8.032 -0.771 19716 818 1 13 . 1 1 13 13 TRP N N 13 117.667 117.667 124.541 -6.874 19716 819 1 13 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.753 -0.001 19716 820 1 13 . 1 1 13 13 TRP CA C 13 28.744 28.744 57.346 -28.602 19716 821 1 13 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.070 0.068 19716 822 1 13 . 1 1 13 13 TRP H H 13 8.357 8.357 8.406 -0.049 19716 823 1 13 . 1 1 14 14 THR N N 14 120.635 120.635 114.628 6.007 19716 824 1 13 . 1 1 14 14 THR HA H 14 5.329 5.329 4.484 0.845 19716 825 1 13 . 1 1 14 14 THR CA C 14 37.987 37.987 62.841 -24.854 19716 826 1 13 . 1 1 14 14 THR CB C 14 42.004 42.004 69.254 -27.250 19716 827 1 13 . 1 1 14 14 THR H H 14 8.693 8.693 8.777 -0.084 19716 828 1 13 . 1 1 15 15 THR N N 15 108.064 108.064 111.277 -3.213 19716 829 1 13 . 1 1 15 15 THR HA H 15 4.097 4.097 4.383 -0.286 19716 830 1 13 . 1 1 15 15 THR CA C 15 35.617 35.617 62.857 -27.240 19716 831 1 13 . 1 1 15 15 THR CB C 15 40.878 40.878 70.487 -29.609 19716 832 1 13 . 1 1 15 15 THR H H 15 7.737 7.737 8.220 -0.483 19716 833 1 13 . 1 1 16 16 ARG N N 16 119.957 119.957 117.842 2.115 19716 834 1 13 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.538 -0.002 19716 835 1 13 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.922 -28.891 19716 836 1 13 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.023 -1.698 19716 837 1 13 . 1 1 16 16 ARG H H 16 7.976 7.976 8.296 -0.320 19716 838 1 13 . 1 1 17 17 CYS N N 17 125.729 125.729 119.124 6.605 19716 839 1 13 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.124 -0.108 19716 840 1 13 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.459 -28.570 19716 841 1 13 . 1 1 17 17 CYS CB C 17 31.916 31.916 25.073 6.843 19716 842 1 13 . 1 1 17 17 CYS H H 17 7.545 7.545 8.144 -0.599 19716 843 1 13 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.335 -0.019 19716 844 1 13 . 1 1 18 18 PRO CA C 18 35.877 35.877 63.192 -27.315 19716 845 1 13 . 1 1 19 19 TYR N N 19 120.996 120.996 119.016 1.980 19716 846 1 13 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.604 0.148 19716 847 1 13 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.730 -28.834 19716 848 1 13 . 1 1 19 19 TYR CB C 19 37.783 37.783 38.284 -0.501 19716 849 1 13 . 1 1 19 19 TYR H H 19 9.279 9.279 7.680 1.599 19716 850 1 13 . 1 1 20 20 LYS N N 20 120.532 120.532 117.444 3.088 19716 851 1 13 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.461 -0.364 19716 852 1 13 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.180 -24.483 19716 853 1 13 . 1 1 20 20 LYS H H 20 7.479 7.479 7.290 0.189 19716 854 1 13 . 1 1 21 21 ASP N N 21 118.943 118.943 122.375 -3.432 19716 855 1 13 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.633 0.070 19716 856 1 13 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.282 -27.288 19716 857 1 13 . 1 1 21 21 ASP CB C 21 40.932 40.932 39.241 1.691 19716 858 1 13 . 1 1 21 21 ASP H H 21 8.541 8.541 9.269 -0.728 19716 859 1 13 . 1 1 22 22 THR N N 22 112.397 112.397 113.317 -0.920 19716 860 1 13 . 1 1 22 22 THR HA H 22 4.380 4.380 3.838 0.542 19716 861 1 13 . 1 1 22 22 THR CA C 22 34.443 34.443 65.310 -30.867 19716 862 1 13 . 1 1 22 22 THR CB C 22 41.920 41.920 67.052 -25.132 19716 863 1 13 . 1 1 22 22 THR H H 22 7.841 7.841 8.468 -0.627 19716 864 1 13 . 1 1 23 23 LEU N N 23 123.090 123.090 123.027 0.063 19716 865 1 13 . 1 1 23 23 LEU HA H 23 4.425 4.425 3.958 0.467 19716 866 1 13 . 1 1 23 23 LEU CA C 23 27.094 27.094 58.236 -31.142 19716 867 1 13 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.897 0.641 19716 868 1 13 . 1 1 23 23 LEU H H 23 8.170 8.170 8.788 -0.618 19716 869 1 13 . 1 1 24 24 GLY N N 24 108.963 108.963 106.693 2.270 19716 870 1 13 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.922 0.716 19716 871 1 13 . 1 1 24 24 GLY H H 24 8.059 8.059 8.072 -0.013 19716 872 1 14 . 1 1 10 10 GLY N N 10 112.305 112.305 110.793 1.512 19716 873 1 14 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.980 -1.627 19716 874 1 14 . 1 1 10 10 GLY H H 10 9.140 9.140 8.043 1.097 19716 875 1 14 . 1 1 11 11 ASP N N 11 119.718 119.718 128.009 -8.291 19716 876 1 14 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.825 -0.103 19716 877 1 14 . 1 1 11 11 ASP CA C 11 24.837 24.837 52.000 -27.163 19716 878 1 14 . 1 1 11 11 ASP CB C 11 39.011 39.011 43.008 -3.997 19716 879 1 14 . 1 1 11 11 ASP H H 11 8.373 8.373 8.472 -0.099 19716 880 1 14 . 1 1 12 12 HIS N N 12 115.290 115.290 125.204 -9.914 19716 881 1 14 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.666 -0.105 19716 882 1 14 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.947 -28.956 19716 883 1 14 . 1 1 12 12 HIS CB C 12 30.491 30.491 29.724 0.767 19716 884 1 14 . 1 1 12 12 HIS H H 12 7.261 7.261 8.169 -0.908 19716 885 1 14 . 1 1 13 13 TRP N N 13 117.667 117.667 128.582 -10.915 19716 886 1 14 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.581 0.171 19716 887 1 14 . 1 1 13 13 TRP CA C 13 28.744 28.744 59.380 -30.636 19716 888 1 14 . 1 1 13 13 TRP CB C 13 30.138 30.138 29.951 0.187 19716 889 1 14 . 1 1 13 13 TRP H H 13 8.357 8.357 8.354 0.003 19716 890 1 14 . 1 1 14 14 THR N N 14 120.635 120.635 114.131 6.504 19716 891 1 14 . 1 1 14 14 THR HA H 14 5.329 5.329 4.446 0.883 19716 892 1 14 . 1 1 14 14 THR CA C 14 37.987 37.987 62.925 -24.938 19716 893 1 14 . 1 1 14 14 THR CB C 14 42.004 42.004 69.393 -27.389 19716 894 1 14 . 1 1 14 14 THR H H 14 8.693 8.693 8.647 0.046 19716 895 1 14 . 1 1 15 15 THR N N 15 108.064 108.064 112.518 -4.454 19716 896 1 14 . 1 1 15 15 THR HA H 15 4.097 4.097 4.401 -0.303 19716 897 1 14 . 1 1 15 15 THR CA C 15 35.617 35.617 62.972 -27.355 19716 898 1 14 . 1 1 15 15 THR CB C 15 40.878 40.878 70.019 -29.141 19716 899 1 14 . 1 1 15 15 THR H H 15 7.737 7.737 8.130 -0.393 19716 900 1 14 . 1 1 16 16 ARG N N 16 119.957 119.957 116.594 3.363 19716 901 1 14 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.499 0.037 19716 902 1 14 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.614 -28.582 19716 903 1 14 . 1 1 16 16 ARG CB C 16 30.325 30.325 31.929 -1.604 19716 904 1 14 . 1 1 16 16 ARG H H 16 7.976 7.976 8.114 -0.138 19716 905 1 14 . 1 1 17 17 CYS N N 17 125.729 125.729 118.428 7.301 19716 906 1 14 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.173 -0.157 19716 907 1 14 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.669 -28.780 19716 908 1 14 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.881 7.035 19716 909 1 14 . 1 1 17 17 CYS H H 17 7.545 7.545 8.131 -0.586 19716 910 1 14 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.247 0.069 19716 911 1 14 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.497 -26.620 19716 912 1 14 . 1 1 19 19 TYR N N 19 120.996 120.996 119.924 1.072 19716 913 1 14 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.902 -0.150 19716 914 1 14 . 1 1 19 19 TYR CA C 19 28.896 28.896 56.314 -27.418 19716 915 1 14 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.057 0.726 19716 916 1 14 . 1 1 19 19 TYR H H 19 9.279 9.279 7.778 1.501 19716 917 1 14 . 1 1 20 20 LYS N N 20 120.532 120.532 114.258 6.274 19716 918 1 14 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.582 -0.485 19716 919 1 14 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.315 -24.617 19716 920 1 14 . 1 1 20 20 LYS H H 20 7.479 7.479 7.166 0.313 19716 921 1 14 . 1 1 21 21 ASP N N 21 118.943 118.943 120.176 -1.233 19716 922 1 14 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.661 0.043 19716 923 1 14 . 1 1 21 21 ASP CA C 21 26.994 26.994 55.075 -28.081 19716 924 1 14 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.441 -0.509 19716 925 1 14 . 1 1 21 21 ASP H H 21 8.541 8.541 9.139 -0.598 19716 926 1 14 . 1 1 22 22 THR N N 22 112.397 112.397 108.559 3.838 19716 927 1 14 . 1 1 22 22 THR HA H 22 4.380 4.380 4.328 0.052 19716 928 1 14 . 1 1 22 22 THR CA C 22 34.443 34.443 64.413 -29.970 19716 929 1 14 . 1 1 22 22 THR CB C 22 41.920 41.920 69.044 -27.124 19716 930 1 14 . 1 1 22 22 THR H H 22 7.841 7.841 8.383 -0.542 19716 931 1 14 . 1 1 23 23 LEU N N 23 123.090 123.090 119.403 3.687 19716 932 1 14 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.049 0.376 19716 933 1 14 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.117 -30.023 19716 934 1 14 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.806 0.732 19716 935 1 14 . 1 1 23 23 LEU H H 23 8.170 8.170 8.272 -0.102 19716 936 1 14 . 1 1 24 24 GLY N N 24 108.963 108.963 105.146 3.817 19716 937 1 14 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.761 0.877 19716 938 1 14 . 1 1 24 24 GLY H H 24 8.059 8.059 7.718 0.341 19716 939 1 15 . 1 1 10 10 GLY N N 10 112.305 112.305 112.374 -0.069 19716 940 1 15 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.864 -1.511 19716 941 1 15 . 1 1 10 10 GLY H H 10 9.140 9.140 8.517 0.623 19716 942 1 15 . 1 1 11 11 ASP N N 11 119.718 119.718 128.914 -9.196 19716 943 1 15 . 1 1 11 11 ASP HA H 11 4.722 4.722 3.913 0.809 19716 944 1 15 . 1 1 11 11 ASP CA C 11 24.837 24.837 52.181 -27.344 19716 945 1 15 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.335 -2.324 19716 946 1 15 . 1 1 11 11 ASP H H 11 8.373 8.373 8.396 -0.023 19716 947 1 15 . 1 1 12 12 HIS N N 12 115.290 115.290 124.301 -9.011 19716 948 1 15 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.475 0.086 19716 949 1 15 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.912 -28.921 19716 950 1 15 . 1 1 12 12 HIS CB C 12 30.491 30.491 30.822 -0.331 19716 951 1 15 . 1 1 12 12 HIS H H 12 7.261 7.261 7.401 -0.140 19716 952 1 15 . 1 1 13 13 TRP N N 13 117.667 117.667 126.143 -8.476 19716 953 1 15 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.706 0.046 19716 954 1 15 . 1 1 13 13 TRP CA C 13 28.744 28.744 57.465 -28.721 19716 955 1 15 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.992 -0.854 19716 956 1 15 . 1 1 13 13 TRP H H 13 8.357 8.357 8.652 -0.295 19716 957 1 15 . 1 1 14 14 THR N N 14 120.635 120.635 114.475 6.160 19716 958 1 15 . 1 1 14 14 THR HA H 14 5.329 5.329 4.473 0.856 19716 959 1 15 . 1 1 14 14 THR CA C 14 37.987 37.987 63.534 -25.547 19716 960 1 15 . 1 1 14 14 THR CB C 14 42.004 42.004 69.680 -27.676 19716 961 1 15 . 1 1 14 14 THR H H 14 8.693 8.693 8.564 0.129 19716 962 1 15 . 1 1 15 15 THR N N 15 108.064 108.064 115.579 -7.515 19716 963 1 15 . 1 1 15 15 THR HA H 15 4.097 4.097 4.320 -0.223 19716 964 1 15 . 1 1 15 15 THR CA C 15 35.617 35.617 64.101 -28.484 19716 965 1 15 . 1 1 15 15 THR CB C 15 40.878 40.878 70.161 -29.283 19716 966 1 15 . 1 1 15 15 THR H H 15 7.737 7.737 8.156 -0.419 19716 967 1 15 . 1 1 16 16 ARG N N 16 119.957 119.957 114.539 5.418 19716 968 1 15 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.513 0.023 19716 969 1 15 . 1 1 16 16 ARG CA C 16 26.031 26.031 55.020 -28.989 19716 970 1 15 . 1 1 16 16 ARG CB C 16 30.325 30.325 33.010 -2.685 19716 971 1 15 . 1 1 16 16 ARG H H 16 7.976 7.976 7.876 0.100 19716 972 1 15 . 1 1 17 17 CYS N N 17 125.729 125.729 119.044 6.685 19716 973 1 15 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.161 -0.145 19716 974 1 15 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.416 -28.527 19716 975 1 15 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.755 7.161 19716 976 1 15 . 1 1 17 17 CYS H H 17 7.545 7.545 8.009 -0.464 19716 977 1 15 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.252 0.064 19716 978 1 15 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.807 -26.930 19716 979 1 15 . 1 1 19 19 TYR N N 19 120.996 120.996 118.862 2.134 19716 980 1 15 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.448 0.304 19716 981 1 15 . 1 1 19 19 TYR CA C 19 28.896 28.896 56.837 -27.941 19716 982 1 15 . 1 1 19 19 TYR CB C 19 37.783 37.783 36.743 1.040 19716 983 1 15 . 1 1 19 19 TYR H H 19 9.279 9.279 7.824 1.455 19716 984 1 15 . 1 1 20 20 LYS N N 20 120.532 120.532 116.247 4.285 19716 985 1 15 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.300 -0.203 19716 986 1 15 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.324 -24.627 19716 987 1 15 . 1 1 20 20 LYS H H 20 7.479 7.479 6.969 0.510 19716 988 1 15 . 1 1 21 21 ASP N N 21 118.943 118.943 121.683 -2.740 19716 989 1 15 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.610 0.094 19716 990 1 15 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.752 -27.758 19716 991 1 15 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.408 -0.477 19716 992 1 15 . 1 1 21 21 ASP H H 21 8.541 8.541 8.804 -0.263 19716 993 1 15 . 1 1 22 22 THR N N 22 112.397 112.397 115.300 -2.903 19716 994 1 15 . 1 1 22 22 THR HA H 22 4.380 4.380 4.231 0.149 19716 995 1 15 . 1 1 22 22 THR CA C 22 34.443 34.443 66.338 -31.895 19716 996 1 15 . 1 1 22 22 THR CB C 22 41.920 41.920 68.668 -26.748 19716 997 1 15 . 1 1 22 22 THR H H 22 7.841 7.841 8.818 -0.977 19716 998 1 15 . 1 1 23 23 LEU N N 23 123.090 123.090 120.081 3.009 19716 999 1 15 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.197 0.228 19716 1000 1 15 . 1 1 23 23 LEU CA C 23 27.094 27.094 56.253 -29.159 19716 1001 1 15 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.476 1.062 19716 1002 1 15 . 1 1 23 23 LEU H H 23 8.170 8.170 8.429 -0.259 19716 1003 1 15 . 1 1 24 24 GLY N N 24 108.963 108.963 106.112 2.851 19716 1004 1 15 . 1 1 24 24 GLY CA C 24 44.638 44.638 43.996 0.642 19716 1005 1 15 . 1 1 24 24 GLY H H 24 8.059 8.059 7.463 0.596 19716 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 5.016 0.668 5.159 19716 2 1 1 "Average Difference" HA 16 0.345 -0.043 0.354 19716 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 19716 4 1 1 "Average Difference" CA 15 26.227 24.432 9.870 19716 5 1 1 "Average Difference" CB 11 14.840 7.365 13.512 19716 6 1 1 "Average Difference" HN 14 0.580 -0.032 0.601 19716 7 1 2 "Average Difference" N 14 5.039 0.864 5.152 19716 8 1 2 "Average Difference" HA 16 0.349 -0.073 0.353 19716 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 19716 10 1 2 "Average Difference" CA 15 26.200 24.381 9.930 19716 11 1 2 "Average Difference" CB 11 14.726 7.258 13.439 19716 12 1 2 "Average Difference" HN 14 0.498 -0.031 0.516 19716 13 1 3 "Average Difference" N 14 5.287 0.292 5.478 19716 14 1 3 "Average Difference" HA 16 0.401 -0.096 0.402 19716 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 19716 16 1 3 "Average Difference" CA 15 26.165 24.403 9.770 19716 17 1 3 "Average Difference" CB 11 14.780 7.430 13.400 19716 18 1 3 "Average Difference" HN 14 0.570 -0.005 0.592 19716 19 1 4 "Average Difference" N 14 4.553 -0.213 4.719 19716 20 1 4 "Average Difference" HA 16 0.327 -0.063 0.331 19716 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 19716 22 1 4 "Average Difference" CA 15 26.172 24.377 9.859 19716 23 1 4 "Average Difference" CB 11 14.861 7.429 13.499 19716 24 1 4 "Average Difference" HN 14 0.642 -0.118 0.655 19716 25 1 5 "Average Difference" N 14 4.989 0.251 5.170 19716 26 1 5 "Average Difference" HA 16 0.347 0.038 0.356 19716 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 19716 28 1 5 "Average Difference" CA 15 26.142 24.380 9.767 19716 29 1 5 "Average Difference" CB 11 14.602 7.338 13.240 19716 30 1 5 "Average Difference" HN 14 0.586 0.069 0.604 19716 31 1 6 "Average Difference" N 14 5.163 0.394 5.342 19716 32 1 6 "Average Difference" HA 16 0.305 -0.050 0.311 19716 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 19716 34 1 6 "Average Difference" CA 15 26.042 24.298 9.698 19716 35 1 6 "Average Difference" CB 11 14.836 7.584 13.373 19716 36 1 6 "Average Difference" HN 14 0.590 -0.006 0.613 19716 37 1 7 "Average Difference" N 14 5.348 0.025 5.550 19716 38 1 7 "Average Difference" HA 16 0.327 -0.023 0.337 19716 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 19716 40 1 7 "Average Difference" CA 15 26.258 24.402 10.036 19716 41 1 7 "Average Difference" CB 11 14.733 7.307 13.418 19716 42 1 7 "Average Difference" HN 14 0.576 -0.028 0.597 19716 43 1 8 "Average Difference" N 14 5.037 0.714 5.175 19716 44 1 8 "Average Difference" HA 16 0.302 -0.061 0.306 19716 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 19716 46 1 8 "Average Difference" CA 15 26.216 24.483 9.704 19716 47 1 8 "Average Difference" CB 11 14.764 7.567 13.297 19716 48 1 8 "Average Difference" HN 14 0.676 0.037 0.701 19716 49 1 9 "Average Difference" N 14 5.254 0.432 5.434 19716 50 1 9 "Average Difference" HA 16 0.310 -0.039 0.317 19716 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 19716 52 1 9 "Average Difference" CA 15 26.143 24.359 9.826 19716 53 1 9 "Average Difference" CB 11 14.701 7.413 13.315 19716 54 1 9 "Average Difference" HN 14 0.566 0.027 0.587 19716 55 1 10 "Average Difference" N 14 4.795 1.083 4.847 19716 56 1 10 "Average Difference" HA 16 0.329 -0.073 0.331 19716 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 19716 58 1 10 "Average Difference" CA 15 26.402 24.587 9.958 19716 59 1 10 "Average Difference" CB 11 14.378 6.994 13.175 19716 60 1 10 "Average Difference" HN 14 0.658 0.053 0.681 19716 61 1 11 "Average Difference" N 14 5.838 -0.112 6.057 19716 62 1 11 "Average Difference" HA 16 0.334 -0.047 0.342 19716 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 19716 64 1 11 "Average Difference" CA 15 26.195 24.363 9.963 19716 65 1 11 "Average Difference" CB 11 14.845 7.291 13.562 19716 66 1 11 "Average Difference" HN 14 0.531 -0.020 0.551 19716 67 1 12 "Average Difference" N 14 5.341 0.735 5.490 19716 68 1 12 "Average Difference" HA 16 0.345 -0.093 0.344 19716 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 19716 70 1 12 "Average Difference" CA 15 26.448 24.525 10.246 19716 71 1 12 "Average Difference" CB 11 14.642 7.343 13.285 19716 72 1 12 "Average Difference" HN 14 0.625 0.033 0.648 19716 73 1 13 "Average Difference" N 14 5.121 0.919 5.227 19716 74 1 13 "Average Difference" HA 16 0.346 -0.103 0.341 19716 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 19716 76 1 13 "Average Difference" CA 15 26.314 24.453 10.061 19716 77 1 13 "Average Difference" CB 11 14.487 7.077 13.257 19716 78 1 13 "Average Difference" HN 14 0.700 0.062 0.724 19716 79 1 14 "Average Difference" N 14 5.977 -0.183 6.200 19716 80 1 14 "Average Difference" HA 16 0.335 0.023 0.345 19716 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 19716 82 1 14 "Average Difference" CA 15 26.062 24.259 9.858 19716 83 1 14 "Average Difference" CB 11 14.786 7.301 13.486 19716 84 1 14 "Average Difference" HN 14 0.637 0.005 0.661 19716 85 1 15 "Average Difference" N 14 5.745 0.669 5.922 19716 86 1 15 "Average Difference" HA 16 0.367 -0.085 0.369 19716 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 19716 88 1 15 "Average Difference" CA 15 26.179 24.381 9.870 19716 89 1 15 "Average Difference" CB 11 14.790 7.374 13.446 19716 90 1 15 "Average Difference" HN 14 0.582 -0.041 0.602 19716 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 19716 _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 10 10 GLY N N 10 112.305 112.305 111.523 0.782 19716 2 1 . 1 1 10 10 GLY CA C 10 43.353 43.353 44.724 -1.371 19716 3 1 . 1 1 10 10 GLY H H 10 9.140 9.140 8.247 0.893 19716 4 1 . 1 1 11 11 ASP N N 11 119.718 119.718 127.491 -7.773 19716 5 1 . 1 1 11 11 ASP HA H 11 4.722 4.722 4.249 0.473 19716 6 1 . 1 1 11 11 ASP CA C 11 24.837 24.837 53.624 -28.787 19716 7 1 . 1 1 11 11 ASP CB C 11 39.011 39.011 41.414 -2.403 19716 8 1 . 1 1 11 11 ASP H H 11 8.373 8.373 8.250 0.123 19716 9 1 . 1 1 12 12 HIS N N 12 115.290 115.290 125.200 -9.910 19716 10 1 . 1 1 12 12 HIS HA H 12 4.561 4.561 4.627 -0.066 19716 11 1 . 1 1 12 12 HIS CA C 12 25.991 25.991 54.934 -28.943 19716 12 1 . 1 1 12 12 HIS CB C 12 30.491 30.491 31.046 -0.555 19716 13 1 . 1 1 12 12 HIS H H 12 7.261 7.261 7.720 -0.459 19716 14 1 . 1 1 13 13 TRP N N 13 117.667 117.667 125.732 -8.065 19716 15 1 . 1 1 13 13 TRP HA H 13 4.752 4.752 4.723 0.029 19716 16 1 . 1 1 13 13 TRP CA C 13 28.744 28.744 57.688 -28.944 19716 17 1 . 1 1 13 13 TRP CB C 13 30.138 30.138 30.324 -0.186 19716 18 1 . 1 1 13 13 TRP H H 13 8.357 8.357 8.589 -0.232 19716 19 1 . 1 1 14 14 THR N N 14 120.635 120.635 116.491 4.144 19716 20 1 . 1 1 14 14 THR HA H 14 5.329 5.329 4.506 0.823 19716 21 1 . 1 1 14 14 THR CA C 14 37.987 37.987 63.148 -25.161 19716 22 1 . 1 1 14 14 THR CB C 14 42.004 42.004 69.091 -27.087 19716 23 1 . 1 1 14 14 THR H H 14 8.693 8.693 8.770 -0.077 19716 24 1 . 1 1 15 15 THR N N 15 108.064 108.064 112.461 -4.397 19716 25 1 . 1 1 15 15 THR HA H 15 4.097 4.097 4.378 -0.281 19716 26 1 . 1 1 15 15 THR CA C 15 35.617 35.617 63.402 -27.785 19716 27 1 . 1 1 15 15 THR CB C 15 40.878 40.878 70.431 -29.553 19716 28 1 . 1 1 15 15 THR H H 15 7.737 7.737 8.004 -0.267 19716 29 1 . 1 1 16 16 ARG N N 16 119.957 119.957 116.175 3.782 19716 30 1 . 1 1 16 16 ARG HA H 16 4.536 4.536 4.533 0.003 19716 31 1 . 1 1 16 16 ARG CA C 16 26.031 26.031 54.966 -28.935 19716 32 1 . 1 1 16 16 ARG CB C 16 30.325 30.325 32.507 -2.182 19716 33 1 . 1 1 16 16 ARG H H 16 7.976 7.976 8.002 -0.026 19716 34 1 . 1 1 17 17 CYS N N 17 125.729 125.729 119.057 6.672 19716 35 1 . 1 1 17 17 CYS HA H 17 4.016 4.016 4.162 -0.146 19716 36 1 . 1 1 17 17 CYS CA C 17 30.889 30.889 59.463 -28.574 19716 37 1 . 1 1 17 17 CYS CB C 17 31.916 31.916 24.825 7.091 19716 38 1 . 1 1 17 17 CYS H H 17 7.545 7.545 8.061 -0.516 19716 39 1 . 1 1 18 18 PRO HA H 18 4.316 4.316 4.327 -0.011 19716 40 1 . 1 1 18 18 PRO CA C 18 35.877 35.877 62.757 -26.880 19716 41 1 . 1 1 19 19 TYR N N 19 120.996 120.996 119.626 1.370 19716 42 1 . 1 1 19 19 TYR HA H 19 4.752 4.752 4.525 0.227 19716 43 1 . 1 1 19 19 TYR CA C 19 28.896 28.896 57.143 -28.247 19716 44 1 . 1 1 19 19 TYR CB C 19 37.783 37.783 37.441 0.342 19716 45 1 . 1 1 19 19 TYR H H 19 9.279 9.279 7.813 1.466 19716 46 1 . 1 1 20 20 LYS N N 20 120.532 120.532 115.832 4.700 19716 47 1 . 1 1 20 20 LYS HA H 20 4.097 4.097 4.440 -0.343 19716 48 1 . 1 1 20 20 LYS CA C 20 30.697 30.697 55.191 -24.494 19716 49 1 . 1 1 20 20 LYS H H 20 7.479 7.479 7.217 0.262 19716 50 1 . 1 1 21 21 ASP N N 21 118.943 118.943 120.766 -1.823 19716 51 1 . 1 1 21 21 ASP HA H 21 4.704 4.704 4.629 0.075 19716 52 1 . 1 1 21 21 ASP CA C 21 26.994 26.994 54.922 -27.928 19716 53 1 . 1 1 21 21 ASP CB C 21 40.932 40.932 41.151 -0.219 19716 54 1 . 1 1 21 21 ASP H H 21 8.541 8.541 9.056 -0.515 19716 55 1 . 1 1 22 22 THR N N 22 112.397 112.397 111.137 1.260 19716 56 1 . 1 1 22 22 THR HA H 22 4.380 4.380 4.272 0.108 19716 57 1 . 1 1 22 22 THR CA C 22 34.443 34.443 64.869 -30.426 19716 58 1 . 1 1 22 22 THR CB C 22 41.920 41.920 68.596 -26.676 19716 59 1 . 1 1 22 22 THR H H 22 7.841 7.841 8.593 -0.752 19716 60 1 . 1 1 23 23 LEU N N 23 123.090 123.090 122.529 0.561 19716 61 1 . 1 1 23 23 LEU HA H 23 4.425 4.425 4.162 0.263 19716 62 1 . 1 1 23 23 LEU CA C 23 27.094 27.094 57.266 -30.172 19716 63 1 . 1 1 23 23 LEU CB C 23 42.538 42.538 41.830 0.708 19716 64 1 . 1 1 23 23 LEU H H 23 8.170 8.170 8.247 -0.077 19716 65 1 . 1 1 24 24 GLY N N 24 108.963 108.963 106.369 2.594 19716 66 1 . 1 1 24 24 GLY CA C 24 44.638 44.638 44.074 0.564 19716 67 1 . 1 1 24 24 GLY H H 24 8.059 8.059 7.888 0.171 19716 stop_ save_