data_18970 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 18970 _Entry.PDB_ID 2M3N 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 18970 _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 VAL HA H 2 4.168 4.168 4.243 -0.075 18970 2 1 1 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.619 -0.129 18970 3 1 1 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.948 1.062 18970 4 1 1 . 1 1 2 2 VAL H H 2 8.649 8.649 8.542 0.107 18970 5 1 1 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.581 -0.177 18970 6 1 1 . 1 1 3 3 ARG CA C 3 56.310 56.310 54.477 1.833 18970 7 1 1 . 1 1 3 3 ARG CB C 3 31.000 31.000 30.901 0.099 18970 8 1 1 . 1 1 3 3 ARG H H 3 8.674 8.674 8.415 0.259 18970 9 1 1 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.039 -0.079 18970 10 1 1 . 1 1 4 4 GLY H H 4 8.484 8.484 8.516 -0.032 18970 11 1 1 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.134 -0.473 18970 12 1 1 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.904 0.105 18970 13 1 1 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.957 6.543 18970 14 1 1 . 1 1 5 5 CYS H H 5 8.044 8.044 8.527 -0.483 18970 15 1 1 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.945 0.164 18970 16 1 1 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.345 0.345 18970 17 1 1 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.923 -0.763 18970 18 1 1 . 1 1 6 6 TRP H H 6 7.227 7.227 8.413 -1.186 18970 19 1 1 . 1 1 7 7 THR HA H 7 4.330 4.330 4.269 0.061 18970 20 1 1 . 1 1 7 7 THR CA C 7 61.850 61.850 60.906 0.944 18970 21 1 1 . 1 1 7 7 THR CB C 7 70.440 70.440 69.975 0.465 18970 22 1 1 . 1 1 7 7 THR H H 7 9.252 9.252 8.666 0.586 18970 23 1 1 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.920 0.535 18970 24 1 1 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.715 0.166 18970 25 1 1 . 1 1 8 8 LYS H H 8 8.466 8.466 8.354 0.112 18970 26 1 1 . 1 1 9 9 SER HA H 9 4.388 4.388 4.595 -0.207 18970 27 1 1 . 1 1 9 9 SER CA C 9 57.590 57.590 57.443 0.147 18970 28 1 1 . 1 1 9 9 SER CB C 9 65.145 65.145 65.151 -0.006 18970 29 1 1 . 1 1 9 9 SER H H 9 7.508 7.508 8.084 -0.576 18970 30 1 1 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.924 -0.310 18970 31 1 1 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.132 -0.572 18970 32 1 1 . 1 1 10 10 TYR CB C 10 40.520 40.520 40.048 0.472 18970 33 1 1 . 1 1 10 10 TYR H H 10 8.492 8.492 8.338 0.154 18970 34 1 1 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.391 -0.099 18970 35 1 1 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.321 0.699 18970 36 1 1 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.176 1.774 18970 37 1 1 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.315 0.012 18970 38 1 1 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.901 0.849 18970 39 1 1 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.664 0.226 18970 40 1 1 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.886 0.089 18970 41 1 1 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.877 0.403 18970 42 1 1 . 1 1 13 13 LYS H H 13 8.209 8.209 7.981 0.228 18970 43 1 1 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.639 -0.522 18970 44 1 1 . 1 1 14 14 PRO CA C 14 62.750 62.750 62.999 -0.249 18970 45 1 1 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.286 -0.202 18970 46 1 1 . 1 1 15 15 CYS CA C 15 55.390 55.390 58.320 -2.930 18970 47 1 1 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.370 12.725 18970 48 1 1 . 1 1 15 15 CYS H H 15 7.860 7.860 8.221 -0.361 18970 49 1 1 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.701 -0.090 18970 50 1 1 . 1 1 16 16 PHE CA C 16 57.680 57.680 56.385 1.295 18970 51 1 1 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.884 -0.754 18970 52 1 1 . 1 1 16 16 PHE H H 16 8.345 8.345 8.053 0.292 18970 53 1 1 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.300 -0.312 18970 54 1 1 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.895 -0.826 18970 55 1 1 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.343 3.017 18970 56 1 1 . 1 1 17 17 VAL H H 17 8.049 8.049 8.630 -0.581 18970 57 1 2 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.390 -0.222 18970 58 1 2 . 1 1 2 2 VAL CA C 2 62.490 62.490 61.806 0.684 18970 59 1 2 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.684 0.326 18970 60 1 2 . 1 1 2 2 VAL H H 2 8.649 8.649 8.443 0.206 18970 61 1 2 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.614 -0.210 18970 62 1 2 . 1 1 3 3 ARG CA C 3 56.310 56.310 54.955 1.355 18970 63 1 2 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.821 -0.821 18970 64 1 2 . 1 1 3 3 ARG H H 3 8.674 8.674 8.529 0.145 18970 65 1 2 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.447 -0.487 18970 66 1 2 . 1 1 4 4 GLY H H 4 8.484 8.484 8.472 0.012 18970 67 1 2 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.777 -0.116 18970 68 1 2 . 1 1 5 5 CYS CA C 5 57.010 57.010 58.423 -1.413 18970 69 1 2 . 1 1 5 5 CYS CB C 5 37.500 37.500 28.793 8.707 18970 70 1 2 . 1 1 5 5 CYS H H 5 8.044 8.044 8.323 -0.279 18970 71 1 2 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.854 0.255 18970 72 1 2 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.511 0.179 18970 73 1 2 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.544 -0.384 18970 74 1 2 . 1 1 6 6 TRP H H 6 7.227 7.227 8.315 -1.088 18970 75 1 2 . 1 1 7 7 THR HA H 7 4.330 4.330 4.375 -0.045 18970 76 1 2 . 1 1 7 7 THR CA C 7 61.850 61.850 61.072 0.778 18970 77 1 2 . 1 1 7 7 THR CB C 7 70.440 70.440 69.863 0.577 18970 78 1 2 . 1 1 7 7 THR H H 7 9.252 9.252 8.684 0.568 18970 79 1 2 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.839 0.616 18970 80 1 2 . 1 1 8 8 LYS CA C 8 55.880 55.880 56.216 -0.336 18970 81 1 2 . 1 1 8 8 LYS H H 8 8.466 8.466 8.489 -0.023 18970 82 1 2 . 1 1 9 9 SER HA H 9 4.388 4.388 4.346 0.042 18970 83 1 2 . 1 1 9 9 SER CA C 9 57.590 57.590 56.437 1.153 18970 84 1 2 . 1 1 9 9 SER CB C 9 65.145 65.145 65.171 -0.026 18970 85 1 2 . 1 1 9 9 SER H H 9 7.508 7.508 7.639 -0.131 18970 86 1 2 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.728 -0.114 18970 87 1 2 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.591 -0.031 18970 88 1 2 . 1 1 10 10 TYR CB C 10 40.520 40.520 38.849 1.671 18970 89 1 2 . 1 1 10 10 TYR H H 10 8.492 8.492 8.260 0.232 18970 90 1 2 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.863 -0.571 18970 91 1 2 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.203 0.817 18970 92 1 2 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.235 1.715 18970 93 1 2 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.200 0.127 18970 94 1 2 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.368 1.382 18970 95 1 2 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.120 0.770 18970 96 1 2 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.939 0.036 18970 97 1 2 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.929 0.351 18970 98 1 2 . 1 1 13 13 LYS H H 13 8.209 8.209 7.986 0.223 18970 99 1 2 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.723 -0.606 18970 100 1 2 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.282 -0.532 18970 101 1 2 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.494 -0.410 18970 102 1 2 . 1 1 15 15 CYS CA C 15 55.390 55.390 60.471 -5.081 18970 103 1 2 . 1 1 15 15 CYS CB C 15 41.095 41.095 27.777 13.318 18970 104 1 2 . 1 1 15 15 CYS H H 15 7.860 7.860 8.423 -0.563 18970 105 1 2 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.569 0.042 18970 106 1 2 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.729 -0.049 18970 107 1 2 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.577 -0.447 18970 108 1 2 . 1 1 16 16 PHE H H 16 8.345 8.345 8.627 -0.282 18970 109 1 2 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.309 0.679 18970 110 1 2 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.242 -0.172 18970 111 1 2 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.575 1.785 18970 112 1 2 . 1 1 17 17 VAL H H 17 8.049 8.049 7.532 0.517 18970 113 1 3 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.014 0.154 18970 114 1 3 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.647 -1.157 18970 115 1 3 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.436 0.574 18970 116 1 3 . 1 1 2 2 VAL H H 2 8.649 8.649 7.783 0.866 18970 117 1 3 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.000 0.404 18970 118 1 3 . 1 1 3 3 ARG CA C 3 56.310 56.310 57.435 -1.125 18970 119 1 3 . 1 1 3 3 ARG CB C 3 31.000 31.000 28.152 2.848 18970 120 1 3 . 1 1 3 3 ARG H H 3 8.674 8.674 8.505 0.169 18970 121 1 3 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.439 -0.479 18970 122 1 3 . 1 1 4 4 GLY H H 4 8.484 8.484 7.942 0.542 18970 123 1 3 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.047 -0.386 18970 124 1 3 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.912 0.098 18970 125 1 3 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.302 7.198 18970 126 1 3 . 1 1 5 5 CYS H H 5 8.044 8.044 8.312 -0.268 18970 127 1 3 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.999 0.110 18970 128 1 3 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.309 0.381 18970 129 1 3 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.559 -0.399 18970 130 1 3 . 1 1 6 6 TRP H H 6 7.227 7.227 8.378 -1.151 18970 131 1 3 . 1 1 7 7 THR HA H 7 4.330 4.330 4.089 0.241 18970 132 1 3 . 1 1 7 7 THR CA C 7 61.850 61.850 60.656 1.194 18970 133 1 3 . 1 1 7 7 THR CB C 7 70.440 70.440 69.953 0.487 18970 134 1 3 . 1 1 7 7 THR H H 7 9.252 9.252 8.605 0.647 18970 135 1 3 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.823 0.632 18970 136 1 3 . 1 1 8 8 LYS CA C 8 55.880 55.880 54.867 1.013 18970 137 1 3 . 1 1 8 8 LYS H H 8 8.466 8.466 8.258 0.208 18970 138 1 3 . 1 1 9 9 SER HA H 9 4.388 4.388 4.272 0.116 18970 139 1 3 . 1 1 9 9 SER CA C 9 57.590 57.590 56.469 1.121 18970 140 1 3 . 1 1 9 9 SER CB C 9 65.145 65.145 65.257 -0.112 18970 141 1 3 . 1 1 9 9 SER H H 9 7.508 7.508 7.629 -0.121 18970 142 1 3 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.781 -0.167 18970 143 1 3 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.425 0.135 18970 144 1 3 . 1 1 10 10 TYR CB C 10 40.520 40.520 38.784 1.736 18970 145 1 3 . 1 1 10 10 TYR H H 10 8.492 8.492 8.184 0.308 18970 146 1 3 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.915 -0.623 18970 147 1 3 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.306 0.714 18970 148 1 3 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.410 1.540 18970 149 1 3 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.353 -0.026 18970 150 1 3 . 1 1 12 12 PRO CA C 12 63.750 63.750 63.205 0.545 18970 151 1 3 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.323 0.567 18970 152 1 3 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.962 0.013 18970 153 1 3 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.955 0.325 18970 154 1 3 . 1 1 13 13 LYS H H 13 8.209 8.209 8.511 -0.302 18970 155 1 3 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.767 -0.650 18970 156 1 3 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.322 -0.572 18970 157 1 3 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.458 -0.374 18970 158 1 3 . 1 1 15 15 CYS CA C 15 55.390 55.390 58.916 -3.526 18970 159 1 3 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.104 12.991 18970 160 1 3 . 1 1 15 15 CYS H H 15 7.860 7.860 8.479 -0.619 18970 161 1 3 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.853 -0.242 18970 162 1 3 . 1 1 16 16 PHE CA C 16 57.680 57.680 56.884 0.796 18970 163 1 3 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.640 -0.510 18970 164 1 3 . 1 1 16 16 PHE H H 16 8.345 8.345 8.180 0.166 18970 165 1 3 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.783 0.205 18970 166 1 3 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.730 -1.660 18970 167 1 3 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.458 1.902 18970 168 1 3 . 1 1 17 17 VAL H H 17 8.049 8.049 8.677 -0.628 18970 169 1 4 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.463 -0.295 18970 170 1 4 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.228 0.262 18970 171 1 4 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.640 0.370 18970 172 1 4 . 1 1 2 2 VAL H H 2 8.649 8.649 8.315 0.334 18970 173 1 4 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.610 -0.206 18970 174 1 4 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.089 1.221 18970 175 1 4 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.880 -0.879 18970 176 1 4 . 1 1 3 3 ARG H H 3 8.674 8.674 8.590 0.084 18970 177 1 4 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.127 -0.167 18970 178 1 4 . 1 1 4 4 GLY H H 4 8.484 8.484 8.700 -0.216 18970 179 1 4 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.131 -0.470 18970 180 1 4 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.947 0.063 18970 181 1 4 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.376 7.124 18970 182 1 4 . 1 1 5 5 CYS H H 5 8.044 8.044 8.663 -0.619 18970 183 1 4 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.896 0.213 18970 184 1 4 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.405 0.285 18970 185 1 4 . 1 1 6 6 TRP CB C 6 32.160 32.160 33.017 -0.857 18970 186 1 4 . 1 1 6 6 TRP H H 6 7.227 7.227 8.613 -1.386 18970 187 1 4 . 1 1 7 7 THR HA H 7 4.330 4.330 4.284 0.046 18970 188 1 4 . 1 1 7 7 THR CA C 7 61.850 61.850 60.798 1.052 18970 189 1 4 . 1 1 7 7 THR CB C 7 70.440 70.440 68.290 2.150 18970 190 1 4 . 1 1 7 7 THR H H 7 9.252 9.252 8.879 0.373 18970 191 1 4 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.968 0.487 18970 192 1 4 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.632 0.248 18970 193 1 4 . 1 1 8 8 LYS H H 8 8.466 8.466 7.933 0.533 18970 194 1 4 . 1 1 9 9 SER HA H 9 4.388 4.388 4.476 -0.088 18970 195 1 4 . 1 1 9 9 SER CA C 9 57.590 57.590 57.573 0.017 18970 196 1 4 . 1 1 9 9 SER CB C 9 65.145 65.145 64.599 0.546 18970 197 1 4 . 1 1 9 9 SER H H 9 7.508 7.508 7.939 -0.431 18970 198 1 4 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.903 -0.289 18970 199 1 4 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.228 -0.668 18970 200 1 4 . 1 1 10 10 TYR CB C 10 40.520 40.520 40.094 0.426 18970 201 1 4 . 1 1 10 10 TYR H H 10 8.492 8.492 8.482 0.009 18970 202 1 4 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.466 -0.174 18970 203 1 4 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.506 0.514 18970 204 1 4 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.059 1.891 18970 205 1 4 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.647 -0.320 18970 206 1 4 . 1 1 12 12 PRO CA C 12 63.750 63.750 61.814 1.936 18970 207 1 4 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.714 0.176 18970 208 1 4 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.921 0.054 18970 209 1 4 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.882 0.398 18970 210 1 4 . 1 1 13 13 LYS H H 13 8.209 8.209 7.718 0.491 18970 211 1 4 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.736 -0.619 18970 212 1 4 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.245 -0.495 18970 213 1 4 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.429 -0.345 18970 214 1 4 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.686 -4.296 18970 215 1 4 . 1 1 15 15 CYS CB C 15 41.095 41.095 25.934 15.161 18970 216 1 4 . 1 1 15 15 CYS H H 15 7.860 7.860 8.367 -0.507 18970 217 1 4 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.770 -0.159 18970 218 1 4 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.019 0.661 18970 219 1 4 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.842 -0.712 18970 220 1 4 . 1 1 16 16 PHE H H 16 8.345 8.345 8.172 0.173 18970 221 1 4 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.920 0.068 18970 222 1 4 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.702 -1.632 18970 223 1 4 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.231 2.129 18970 224 1 4 . 1 1 17 17 VAL H H 17 8.049 8.049 7.540 0.509 18970 225 1 5 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.053 0.115 18970 226 1 5 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.598 -1.108 18970 227 1 5 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.424 0.586 18970 228 1 5 . 1 1 2 2 VAL H H 2 8.649 8.649 8.159 0.490 18970 229 1 5 . 1 1 3 3 ARG HA H 3 4.404 4.404 3.977 0.427 18970 230 1 5 . 1 1 3 3 ARG CA C 3 56.310 56.310 58.019 -1.709 18970 231 1 5 . 1 1 3 3 ARG CB C 3 31.000 31.000 29.004 1.996 18970 232 1 5 . 1 1 3 3 ARG H H 3 8.674 8.674 9.180 -0.506 18970 233 1 5 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.066 -0.106 18970 234 1 5 . 1 1 4 4 GLY H H 4 8.484 8.484 7.971 0.513 18970 235 1 5 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.119 -0.458 18970 236 1 5 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.669 0.341 18970 237 1 5 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.686 6.814 18970 238 1 5 . 1 1 5 5 CYS H H 5 8.044 8.044 7.971 0.073 18970 239 1 5 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.969 0.140 18970 240 1 5 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.199 0.491 18970 241 1 5 . 1 1 6 6 TRP CB C 6 32.160 32.160 31.991 0.169 18970 242 1 5 . 1 1 6 6 TRP H H 6 7.227 7.227 8.161 -0.934 18970 243 1 5 . 1 1 7 7 THR HA H 7 4.330 4.330 4.219 0.111 18970 244 1 5 . 1 1 7 7 THR CA C 7 61.850 61.850 60.894 0.956 18970 245 1 5 . 1 1 7 7 THR CB C 7 70.440 70.440 69.412 1.028 18970 246 1 5 . 1 1 7 7 THR H H 7 9.252 9.252 8.773 0.479 18970 247 1 5 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.895 0.560 18970 248 1 5 . 1 1 8 8 LYS CA C 8 55.880 55.880 54.755 1.125 18970 249 1 5 . 1 1 8 8 LYS H H 8 8.466 8.466 8.234 0.232 18970 250 1 5 . 1 1 9 9 SER HA H 9 4.388 4.388 4.608 -0.220 18970 251 1 5 . 1 1 9 9 SER CA C 9 57.590 57.590 56.949 0.641 18970 252 1 5 . 1 1 9 9 SER CB C 9 65.145 65.145 64.474 0.671 18970 253 1 5 . 1 1 9 9 SER H H 9 7.508 7.508 7.960 -0.452 18970 254 1 5 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.960 -0.346 18970 255 1 5 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.215 -0.655 18970 256 1 5 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.581 0.938 18970 257 1 5 . 1 1 10 10 TYR H H 10 8.492 8.492 8.400 0.092 18970 258 1 5 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.585 -0.293 18970 259 1 5 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.481 0.539 18970 260 1 5 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.227 1.723 18970 261 1 5 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.493 -0.166 18970 262 1 5 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.282 1.468 18970 263 1 5 . 1 1 12 12 PRO CB C 12 32.890 32.890 33.338 -0.448 18970 264 1 5 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.990 -0.015 18970 265 1 5 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.879 0.401 18970 266 1 5 . 1 1 13 13 LYS H H 13 8.209 8.209 8.572 -0.363 18970 267 1 5 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.813 -0.696 18970 268 1 5 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.111 -0.360 18970 269 1 5 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.290 -0.206 18970 270 1 5 . 1 1 15 15 CYS CA C 15 55.390 55.390 61.284 -5.894 18970 271 1 5 . 1 1 15 15 CYS CB C 15 41.095 41.095 25.469 15.626 18970 272 1 5 . 1 1 15 15 CYS H H 15 7.860 7.860 8.253 -0.393 18970 273 1 5 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.562 0.049 18970 274 1 5 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.237 0.443 18970 275 1 5 . 1 1 16 16 PHE CB C 16 40.130 40.130 41.848 -1.718 18970 276 1 5 . 1 1 16 16 PHE H H 16 8.345 8.345 8.043 0.302 18970 277 1 5 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.231 -0.243 18970 278 1 5 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.184 -1.114 18970 279 1 5 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.761 1.599 18970 280 1 5 . 1 1 17 17 VAL H H 17 8.049 8.049 8.671 -0.622 18970 281 1 6 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.549 -0.381 18970 282 1 6 . 1 1 2 2 VAL CA C 2 62.490 62.490 61.834 0.657 18970 283 1 6 . 1 1 2 2 VAL CB C 2 33.010 33.010 33.028 -0.018 18970 284 1 6 . 1 1 2 2 VAL H H 2 8.649 8.649 8.301 0.348 18970 285 1 6 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.464 -0.060 18970 286 1 6 . 1 1 3 3 ARG CA C 3 56.310 56.310 56.103 0.207 18970 287 1 6 . 1 1 3 3 ARG CB C 3 31.000 31.000 32.791 -1.791 18970 288 1 6 . 1 1 3 3 ARG H H 3 8.674 8.674 8.632 0.042 18970 289 1 6 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.147 -0.187 18970 290 1 6 . 1 1 4 4 GLY H H 4 8.484 8.484 8.597 -0.113 18970 291 1 6 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.174 -0.513 18970 292 1 6 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.619 0.391 18970 293 1 6 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.905 6.595 18970 294 1 6 . 1 1 5 5 CYS H H 5 8.044 8.044 8.178 -0.134 18970 295 1 6 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.855 0.254 18970 296 1 6 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.371 0.319 18970 297 1 6 . 1 1 6 6 TRP CB C 6 32.160 32.160 33.016 -0.856 18970 298 1 6 . 1 1 6 6 TRP H H 6 7.227 7.227 8.484 -1.257 18970 299 1 6 . 1 1 7 7 THR HA H 7 4.330 4.330 4.308 0.022 18970 300 1 6 . 1 1 7 7 THR CA C 7 61.850 61.850 60.817 1.033 18970 301 1 6 . 1 1 7 7 THR CB C 7 70.440 70.440 69.067 1.373 18970 302 1 6 . 1 1 7 7 THR H H 7 9.252 9.252 8.718 0.534 18970 303 1 6 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.113 0.342 18970 304 1 6 . 1 1 8 8 LYS CA C 8 55.880 55.880 56.145 -0.265 18970 305 1 6 . 1 1 8 8 LYS H H 8 8.466 8.466 8.356 0.110 18970 306 1 6 . 1 1 9 9 SER HA H 9 4.388 4.388 4.561 -0.173 18970 307 1 6 . 1 1 9 9 SER CA C 9 57.590 57.590 57.175 0.415 18970 308 1 6 . 1 1 9 9 SER CB C 9 65.145 65.145 64.653 0.492 18970 309 1 6 . 1 1 9 9 SER H H 9 7.508 7.508 7.924 -0.416 18970 310 1 6 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.973 -0.359 18970 311 1 6 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.974 -0.414 18970 312 1 6 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.641 0.879 18970 313 1 6 . 1 1 10 10 TYR H H 10 8.492 8.492 8.402 0.090 18970 314 1 6 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.646 -0.353 18970 315 1 6 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.350 0.670 18970 316 1 6 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.164 1.786 18970 317 1 6 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.443 -0.116 18970 318 1 6 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.026 1.724 18970 319 1 6 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.594 0.296 18970 320 1 6 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.950 0.025 18970 321 1 6 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.889 0.391 18970 322 1 6 . 1 1 13 13 LYS H H 13 8.209 8.209 7.755 0.454 18970 323 1 6 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.762 -0.645 18970 324 1 6 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.339 -0.589 18970 325 1 6 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.624 -0.540 18970 326 1 6 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.773 -2.383 18970 327 1 6 . 1 1 15 15 CYS CB C 15 41.095 41.095 29.692 11.403 18970 328 1 6 . 1 1 15 15 CYS H H 15 7.860 7.860 8.301 -0.441 18970 329 1 6 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.993 -0.382 18970 330 1 6 . 1 1 16 16 PHE CA C 16 57.680 57.680 56.365 1.315 18970 331 1 6 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.293 -0.163 18970 332 1 6 . 1 1 16 16 PHE H H 16 8.345 8.345 7.623 0.722 18970 333 1 6 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.271 -0.283 18970 334 1 6 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.177 -0.107 18970 335 1 6 . 1 1 17 17 VAL CB C 17 33.360 33.360 34.663 -1.302 18970 336 1 6 . 1 1 17 17 VAL H H 17 8.049 8.049 8.497 -0.448 18970 337 1 7 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.350 -0.182 18970 338 1 7 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.105 0.385 18970 339 1 7 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.821 0.189 18970 340 1 7 . 1 1 2 2 VAL H H 2 8.649 8.649 8.457 0.192 18970 341 1 7 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.628 -0.224 18970 342 1 7 . 1 1 3 3 ARG CA C 3 56.310 56.310 54.687 1.623 18970 343 1 7 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.334 -0.334 18970 344 1 7 . 1 1 3 3 ARG H H 3 8.674 8.674 8.477 0.197 18970 345 1 7 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.667 -0.708 18970 346 1 7 . 1 1 4 4 GLY H H 4 8.484 8.484 8.419 0.065 18970 347 1 7 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.934 -0.273 18970 348 1 7 . 1 1 5 5 CYS CA C 5 57.010 57.010 58.117 -1.107 18970 349 1 7 . 1 1 5 5 CYS CB C 5 37.500 37.500 29.198 8.302 18970 350 1 7 . 1 1 5 5 CYS H H 5 8.044 8.044 8.299 -0.255 18970 351 1 7 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.878 0.231 18970 352 1 7 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.145 0.545 18970 353 1 7 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.852 -0.692 18970 354 1 7 . 1 1 6 6 TRP H H 6 7.227 7.227 8.505 -1.278 18970 355 1 7 . 1 1 7 7 THR HA H 7 4.330 4.330 4.353 -0.023 18970 356 1 7 . 1 1 7 7 THR CA C 7 61.850 61.850 60.780 1.070 18970 357 1 7 . 1 1 7 7 THR CB C 7 70.440 70.440 69.685 0.755 18970 358 1 7 . 1 1 7 7 THR H H 7 9.252 9.252 8.675 0.577 18970 359 1 7 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.951 0.504 18970 360 1 7 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.391 0.489 18970 361 1 7 . 1 1 8 8 LYS H H 8 8.466 8.466 8.481 -0.015 18970 362 1 7 . 1 1 9 9 SER HA H 9 4.388 4.388 4.624 -0.236 18970 363 1 7 . 1 1 9 9 SER CA C 9 57.590 57.590 57.082 0.508 18970 364 1 7 . 1 1 9 9 SER CB C 9 65.145 65.145 65.240 -0.095 18970 365 1 7 . 1 1 9 9 SER H H 9 7.508 7.508 7.794 -0.286 18970 366 1 7 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.818 -0.204 18970 367 1 7 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.363 -0.803 18970 368 1 7 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.602 0.917 18970 369 1 7 . 1 1 10 10 TYR H H 10 8.492 8.492 8.381 0.111 18970 370 1 7 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.577 -0.285 18970 371 1 7 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.339 0.681 18970 372 1 7 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.208 1.742 18970 373 1 7 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.253 0.074 18970 374 1 7 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.168 1.582 18970 375 1 7 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.775 0.115 18970 376 1 7 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.960 0.015 18970 377 1 7 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.019 0.261 18970 378 1 7 . 1 1 13 13 LYS H H 13 8.209 8.209 7.637 0.572 18970 379 1 7 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.764 -0.647 18970 380 1 7 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.140 -0.390 18970 381 1 7 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.393 -0.309 18970 382 1 7 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.741 -2.351 18970 383 1 7 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.613 12.482 18970 384 1 7 . 1 1 15 15 CYS H H 15 7.860 7.860 8.070 -0.210 18970 385 1 7 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.748 -0.137 18970 386 1 7 . 1 1 16 16 PHE CA C 16 57.680 57.680 58.066 -0.386 18970 387 1 7 . 1 1 16 16 PHE CB C 16 40.130 40.130 38.796 1.334 18970 388 1 7 . 1 1 16 16 PHE H H 16 8.345 8.345 8.470 -0.125 18970 389 1 7 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.431 -0.443 18970 390 1 7 . 1 1 17 17 VAL CA C 17 62.070 62.070 61.117 0.953 18970 391 1 7 . 1 1 17 17 VAL CB C 17 33.360 33.360 33.702 -0.342 18970 392 1 7 . 1 1 17 17 VAL H H 17 8.049 8.049 8.497 -0.448 18970 393 1 8 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.584 -0.416 18970 394 1 8 . 1 1 2 2 VAL CA C 2 62.490 62.490 61.481 1.008 18970 395 1 8 . 1 1 2 2 VAL CB C 2 33.010 33.010 34.750 -1.740 18970 396 1 8 . 1 1 2 2 VAL H H 2 8.649 8.649 8.807 -0.158 18970 397 1 8 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.594 -0.190 18970 398 1 8 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.466 0.844 18970 399 1 8 . 1 1 3 3 ARG CB C 3 31.000 31.000 30.257 0.743 18970 400 1 8 . 1 1 3 3 ARG H H 3 8.674 8.674 8.601 0.073 18970 401 1 8 . 1 1 4 4 GLY CA C 4 44.960 44.960 44.907 0.052 18970 402 1 8 . 1 1 4 4 GLY H H 4 8.484 8.484 8.071 0.413 18970 403 1 8 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.235 -0.574 18970 404 1 8 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.481 0.529 18970 405 1 8 . 1 1 5 5 CYS CB C 5 37.500 37.500 31.050 6.450 18970 406 1 8 . 1 1 5 5 CYS H H 5 8.044 8.044 8.246 -0.202 18970 407 1 8 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.967 0.142 18970 408 1 8 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.163 0.527 18970 409 1 8 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.208 -0.048 18970 410 1 8 . 1 1 6 6 TRP H H 6 7.227 7.227 8.691 -1.464 18970 411 1 8 . 1 1 7 7 THR HA H 7 4.330 4.330 4.233 0.097 18970 412 1 8 . 1 1 7 7 THR CA C 7 61.850 61.850 61.212 0.637 18970 413 1 8 . 1 1 7 7 THR CB C 7 70.440 70.440 70.065 0.375 18970 414 1 8 . 1 1 7 7 THR H H 7 9.252 9.252 8.774 0.478 18970 415 1 8 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.380 0.075 18970 416 1 8 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.581 0.299 18970 417 1 8 . 1 1 8 8 LYS H H 8 8.466 8.466 8.401 0.065 18970 418 1 8 . 1 1 9 9 SER HA H 9 4.388 4.388 4.590 -0.202 18970 419 1 8 . 1 1 9 9 SER CA C 9 57.590 57.590 57.447 0.143 18970 420 1 8 . 1 1 9 9 SER CB C 9 65.145 65.145 65.324 -0.179 18970 421 1 8 . 1 1 9 9 SER H H 9 7.508 7.508 8.201 -0.693 18970 422 1 8 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.895 -0.281 18970 423 1 8 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.894 -0.334 18970 424 1 8 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.834 0.686 18970 425 1 8 . 1 1 10 10 TYR H H 10 8.492 8.492 8.373 0.119 18970 426 1 8 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.494 -0.202 18970 427 1 8 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.093 0.927 18970 428 1 8 . 1 1 11 11 PRO CB C 11 32.950 32.950 30.993 1.957 18970 429 1 8 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.228 0.099 18970 430 1 8 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.901 0.849 18970 431 1 8 . 1 1 12 12 PRO CB C 12 32.890 32.890 31.963 0.927 18970 432 1 8 . 1 1 13 13 LYS HA H 13 4.975 4.975 5.036 -0.061 18970 433 1 8 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.203 0.077 18970 434 1 8 . 1 1 13 13 LYS H H 13 8.209 8.209 7.825 0.384 18970 435 1 8 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.831 -0.714 18970 436 1 8 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.298 -0.548 18970 437 1 8 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.714 -0.630 18970 438 1 8 . 1 1 15 15 CYS CA C 15 55.390 55.390 56.913 -1.523 18970 439 1 8 . 1 1 15 15 CYS CB C 15 41.095 41.095 24.646 16.449 18970 440 1 8 . 1 1 15 15 CYS H H 15 7.860 7.860 8.700 -0.840 18970 441 1 8 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.731 -0.120 18970 442 1 8 . 1 1 16 16 PHE CA C 16 57.680 57.680 58.105 -0.425 18970 443 1 8 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.734 0.396 18970 444 1 8 . 1 1 16 16 PHE H H 16 8.345 8.345 8.398 -0.053 18970 445 1 8 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.375 0.613 18970 446 1 8 . 1 1 17 17 VAL CA C 17 62.070 62.070 65.172 -3.102 18970 447 1 8 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.658 2.702 18970 448 1 8 . 1 1 17 17 VAL H H 17 8.049 8.049 8.500 -0.451 18970 449 1 9 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.149 0.019 18970 450 1 9 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.472 -0.982 18970 451 1 9 . 1 1 2 2 VAL CB C 2 33.010 33.010 33.171 -0.161 18970 452 1 9 . 1 1 2 2 VAL H H 2 8.649 8.649 8.663 -0.014 18970 453 1 9 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.712 -0.308 18970 454 1 9 . 1 1 3 3 ARG CA C 3 56.310 56.310 54.596 1.714 18970 455 1 9 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.422 -0.421 18970 456 1 9 . 1 1 3 3 ARG H H 3 8.674 8.674 8.067 0.607 18970 457 1 9 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.233 -0.273 18970 458 1 9 . 1 1 4 4 GLY H H 4 8.484 8.484 8.428 0.056 18970 459 1 9 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.034 -0.373 18970 460 1 9 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.129 0.881 18970 461 1 9 . 1 1 5 5 CYS CB C 5 37.500 37.500 29.825 7.675 18970 462 1 9 . 1 1 5 5 CYS H H 5 8.044 8.044 8.113 -0.069 18970 463 1 9 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.766 0.343 18970 464 1 9 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.333 0.357 18970 465 1 9 . 1 1 6 6 TRP CB C 6 32.160 32.160 31.889 0.271 18970 466 1 9 . 1 1 6 6 TRP H H 6 7.227 7.227 8.424 -1.197 18970 467 1 9 . 1 1 7 7 THR HA H 7 4.330 4.330 4.220 0.110 18970 468 1 9 . 1 1 7 7 THR CA C 7 61.850 61.850 60.944 0.906 18970 469 1 9 . 1 1 7 7 THR CB C 7 70.440 70.440 69.966 0.474 18970 470 1 9 . 1 1 7 7 THR H H 7 9.252 9.252 8.750 0.502 18970 471 1 9 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.126 0.329 18970 472 1 9 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.560 0.320 18970 473 1 9 . 1 1 8 8 LYS H H 8 8.466 8.466 8.344 0.122 18970 474 1 9 . 1 1 9 9 SER HA H 9 4.388 4.388 4.494 -0.106 18970 475 1 9 . 1 1 9 9 SER CA C 9 57.590 57.590 57.049 0.541 18970 476 1 9 . 1 1 9 9 SER CB C 9 65.145 65.145 65.262 -0.117 18970 477 1 9 . 1 1 9 9 SER H H 9 7.508 7.508 7.890 -0.382 18970 478 1 9 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.726 -0.112 18970 479 1 9 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.819 -0.259 18970 480 1 9 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.166 1.355 18970 481 1 9 . 1 1 10 10 TYR H H 10 8.492 8.492 8.329 0.163 18970 482 1 9 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.865 -0.573 18970 483 1 9 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.304 0.716 18970 484 1 9 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.299 1.651 18970 485 1 9 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.173 0.154 18970 486 1 9 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.319 1.431 18970 487 1 9 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.240 0.650 18970 488 1 9 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.951 0.024 18970 489 1 9 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.927 0.353 18970 490 1 9 . 1 1 13 13 LYS H H 13 8.209 8.209 7.699 0.510 18970 491 1 9 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.659 -0.542 18970 492 1 9 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.190 -0.440 18970 493 1 9 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.214 -0.130 18970 494 1 9 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.701 -4.311 18970 495 1 9 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.146 12.948 18970 496 1 9 . 1 1 15 15 CYS H H 15 7.860 7.860 8.107 -0.247 18970 497 1 9 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.600 0.011 18970 498 1 9 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.794 -0.113 18970 499 1 9 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.304 -0.174 18970 500 1 9 . 1 1 16 16 PHE H H 16 8.345 8.345 8.499 -0.154 18970 501 1 9 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.188 -0.200 18970 502 1 9 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.773 -0.703 18970 503 1 9 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.361 1.999 18970 504 1 9 . 1 1 17 17 VAL H H 17 8.049 8.049 8.596 -0.547 18970 505 1 10 . 1 1 2 2 VAL HA H 2 4.168 4.168 3.705 0.463 18970 506 1 10 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.633 -1.143 18970 507 1 10 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.948 1.062 18970 508 1 10 . 1 1 2 2 VAL H H 2 8.649 8.649 8.541 0.108 18970 509 1 10 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.179 0.225 18970 510 1 10 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.988 0.322 18970 511 1 10 . 1 1 3 3 ARG CB C 3 31.000 31.000 29.635 1.365 18970 512 1 10 . 1 1 3 3 ARG H H 3 8.674 8.674 8.445 0.229 18970 513 1 10 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.059 -0.099 18970 514 1 10 . 1 1 4 4 GLY H H 4 8.484 8.484 8.426 0.058 18970 515 1 10 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.854 -0.193 18970 516 1 10 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.633 -0.623 18970 517 1 10 . 1 1 5 5 CYS CB C 5 37.500 37.500 28.102 9.398 18970 518 1 10 . 1 1 5 5 CYS H H 5 8.044 8.044 7.935 0.109 18970 519 1 10 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.905 0.204 18970 520 1 10 . 1 1 6 6 TRP CA C 6 56.690 56.690 55.669 1.021 18970 521 1 10 . 1 1 6 6 TRP CB C 6 32.160 32.160 33.011 -0.851 18970 522 1 10 . 1 1 6 6 TRP H H 6 7.227 7.227 8.702 -1.475 18970 523 1 10 . 1 1 7 7 THR HA H 7 4.330 4.330 4.713 -0.383 18970 524 1 10 . 1 1 7 7 THR CA C 7 61.850 61.850 61.045 0.805 18970 525 1 10 . 1 1 7 7 THR CB C 7 70.440 70.440 70.149 0.291 18970 526 1 10 . 1 1 7 7 THR H H 7 9.252 9.252 8.702 0.550 18970 527 1 10 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.360 0.095 18970 528 1 10 . 1 1 8 8 LYS CA C 8 55.880 55.880 56.938 -1.058 18970 529 1 10 . 1 1 8 8 LYS H H 8 8.466 8.466 8.718 -0.252 18970 530 1 10 . 1 1 9 9 SER HA H 9 4.388 4.388 4.678 -0.290 18970 531 1 10 . 1 1 9 9 SER CA C 9 57.590 57.590 57.467 0.123 18970 532 1 10 . 1 1 9 9 SER CB C 9 65.145 65.145 65.425 -0.280 18970 533 1 10 . 1 1 9 9 SER H H 9 7.508 7.508 8.345 -0.837 18970 534 1 10 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.895 -0.281 18970 535 1 10 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.614 -0.054 18970 536 1 10 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.537 0.983 18970 537 1 10 . 1 1 10 10 TYR H H 10 8.492 8.492 8.363 0.129 18970 538 1 10 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.491 -0.199 18970 539 1 10 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.215 0.805 18970 540 1 10 . 1 1 11 11 PRO CB C 11 32.950 32.950 30.976 1.974 18970 541 1 10 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.616 -0.289 18970 542 1 10 . 1 1 12 12 PRO CA C 12 63.750 63.750 63.317 0.433 18970 543 1 10 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.093 0.797 18970 544 1 10 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.919 0.056 18970 545 1 10 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.101 0.179 18970 546 1 10 . 1 1 13 13 LYS H H 13 8.209 8.209 8.339 -0.130 18970 547 1 10 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.371 -0.254 18970 548 1 10 . 1 1 14 14 PRO CA C 14 62.750 62.750 61.617 1.133 18970 549 1 10 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.341 -0.257 18970 550 1 10 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.575 -4.185 18970 551 1 10 . 1 1 15 15 CYS CB C 15 41.095 41.095 26.167 14.928 18970 552 1 10 . 1 1 15 15 CYS H H 15 7.860 7.860 8.153 -0.293 18970 553 1 10 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.545 0.066 18970 554 1 10 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.719 -0.039 18970 555 1 10 . 1 1 16 16 PHE CB C 16 40.130 40.130 38.598 1.532 18970 556 1 10 . 1 1 16 16 PHE H H 16 8.345 8.345 8.637 -0.292 18970 557 1 10 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.370 -0.382 18970 558 1 10 . 1 1 17 17 VAL CA C 17 62.070 62.070 60.678 1.392 18970 559 1 10 . 1 1 17 17 VAL CB C 17 33.360 33.360 34.935 -1.575 18970 560 1 10 . 1 1 17 17 VAL H H 17 8.049 8.049 8.182 -0.133 18970 561 1 11 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.089 0.079 18970 562 1 11 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.634 -0.144 18970 563 1 11 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.784 1.226 18970 564 1 11 . 1 1 2 2 VAL H H 2 8.649 8.649 8.209 0.440 18970 565 1 11 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.615 -0.211 18970 566 1 11 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.513 0.797 18970 567 1 11 . 1 1 3 3 ARG CB C 3 31.000 31.000 32.998 -1.998 18970 568 1 11 . 1 1 3 3 ARG H H 3 8.674 8.674 8.356 0.318 18970 569 1 11 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.062 -0.102 18970 570 1 11 . 1 1 4 4 GLY H H 4 8.484 8.484 8.697 -0.213 18970 571 1 11 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.015 -0.354 18970 572 1 11 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.873 -0.863 18970 573 1 11 . 1 1 5 5 CYS CB C 5 37.500 37.500 28.613 8.886 18970 574 1 11 . 1 1 5 5 CYS H H 5 8.044 8.044 8.158 -0.114 18970 575 1 11 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.936 0.173 18970 576 1 11 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.632 0.058 18970 577 1 11 . 1 1 6 6 TRP CB C 6 32.160 32.160 31.408 0.752 18970 578 1 11 . 1 1 6 6 TRP H H 6 7.227 7.227 8.449 -1.222 18970 579 1 11 . 1 1 7 7 THR HA H 7 4.330 4.330 4.196 0.134 18970 580 1 11 . 1 1 7 7 THR CA C 7 61.850 61.850 60.568 1.282 18970 581 1 11 . 1 1 7 7 THR CB C 7 70.440 70.440 69.874 0.567 18970 582 1 11 . 1 1 7 7 THR H H 7 9.252 9.252 8.618 0.634 18970 583 1 11 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.818 0.637 18970 584 1 11 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.650 0.230 18970 585 1 11 . 1 1 8 8 LYS H H 8 8.466 8.466 8.313 0.153 18970 586 1 11 . 1 1 9 9 SER HA H 9 4.388 4.388 4.556 -0.168 18970 587 1 11 . 1 1 9 9 SER CA C 9 57.590 57.590 57.321 0.269 18970 588 1 11 . 1 1 9 9 SER CB C 9 65.145 65.145 64.774 0.371 18970 589 1 11 . 1 1 9 9 SER H H 9 7.508 7.508 7.933 -0.425 18970 590 1 11 . 1 1 10 10 TYR HA H 10 4.614 4.614 5.017 -0.403 18970 591 1 11 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.884 -0.324 18970 592 1 11 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.873 0.647 18970 593 1 11 . 1 1 10 10 TYR H H 10 8.492 8.492 8.356 0.136 18970 594 1 11 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.395 -0.103 18970 595 1 11 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.270 0.750 18970 596 1 11 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.165 1.785 18970 597 1 11 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.332 -0.005 18970 598 1 11 . 1 1 12 12 PRO CA C 12 63.750 63.750 63.298 0.452 18970 599 1 11 . 1 1 12 12 PRO CB C 12 32.890 32.890 31.887 1.003 18970 600 1 11 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.968 0.007 18970 601 1 11 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.962 0.318 18970 602 1 11 . 1 1 13 13 LYS H H 13 8.209 8.209 8.128 0.081 18970 603 1 11 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.779 -0.662 18970 604 1 11 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.077 -0.327 18970 605 1 11 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.603 -0.519 18970 606 1 11 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.975 -2.585 18970 607 1 11 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.679 12.416 18970 608 1 11 . 1 1 15 15 CYS H H 15 7.860 7.860 8.382 -0.522 18970 609 1 11 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.648 -0.037 18970 610 1 11 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.821 -0.141 18970 611 1 11 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.848 0.282 18970 612 1 11 . 1 1 16 16 PHE H H 16 8.345 8.345 8.757 -0.412 18970 613 1 11 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.096 -0.108 18970 614 1 11 . 1 1 17 17 VAL CA C 17 62.070 62.070 61.805 0.265 18970 615 1 11 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.501 2.859 18970 616 1 11 . 1 1 17 17 VAL H H 17 8.049 8.049 7.394 0.655 18970 617 1 12 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.542 -0.374 18970 618 1 12 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.319 0.171 18970 619 1 12 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.377 0.633 18970 620 1 12 . 1 1 2 2 VAL H H 2 8.649 8.649 8.646 0.003 18970 621 1 12 . 1 1 3 3 ARG HA H 3 4.404 4.404 3.964 0.440 18970 622 1 12 . 1 1 3 3 ARG CA C 3 56.310 56.310 57.300 -0.990 18970 623 1 12 . 1 1 3 3 ARG CB C 3 31.000 31.000 29.455 1.545 18970 624 1 12 . 1 1 3 3 ARG H H 3 8.674 8.674 8.947 -0.273 18970 625 1 12 . 1 1 4 4 GLY CA C 4 44.960 44.960 44.906 0.054 18970 626 1 12 . 1 1 4 4 GLY H H 4 8.484 8.484 8.192 0.292 18970 627 1 12 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.771 -0.110 18970 628 1 12 . 1 1 5 5 CYS CA C 5 57.010 57.010 58.434 -1.424 18970 629 1 12 . 1 1 5 5 CYS CB C 5 37.500 37.500 28.867 8.633 18970 630 1 12 . 1 1 5 5 CYS H H 5 8.044 8.044 8.339 -0.295 18970 631 1 12 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.995 0.114 18970 632 1 12 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.315 0.375 18970 633 1 12 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.675 -0.515 18970 634 1 12 . 1 1 6 6 TRP H H 6 7.227 7.227 8.432 -1.205 18970 635 1 12 . 1 1 7 7 THR HA H 7 4.330 4.330 4.330 -0.000 18970 636 1 12 . 1 1 7 7 THR CA C 7 61.850 61.850 60.923 0.927 18970 637 1 12 . 1 1 7 7 THR CB C 7 70.440 70.440 70.210 0.230 18970 638 1 12 . 1 1 7 7 THR H H 7 9.252 9.252 8.730 0.522 18970 639 1 12 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.271 0.184 18970 640 1 12 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.392 0.488 18970 641 1 12 . 1 1 8 8 LYS H H 8 8.466 8.466 8.359 0.107 18970 642 1 12 . 1 1 9 9 SER HA H 9 4.388 4.388 4.575 -0.187 18970 643 1 12 . 1 1 9 9 SER CA C 9 57.590 57.590 57.307 0.283 18970 644 1 12 . 1 1 9 9 SER CB C 9 65.145 65.145 64.304 0.841 18970 645 1 12 . 1 1 9 9 SER H H 9 7.508 7.508 8.250 -0.742 18970 646 1 12 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.926 -0.312 18970 647 1 12 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.972 -0.412 18970 648 1 12 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.457 1.063 18970 649 1 12 . 1 1 10 10 TYR H H 10 8.492 8.492 8.415 0.077 18970 650 1 12 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.572 -0.280 18970 651 1 12 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.255 0.764 18970 652 1 12 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.206 1.744 18970 653 1 12 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.160 0.167 18970 654 1 12 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.389 1.361 18970 655 1 12 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.665 0.225 18970 656 1 12 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.995 -0.020 18970 657 1 12 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.091 0.189 18970 658 1 12 . 1 1 13 13 LYS H H 13 8.209 8.209 7.690 0.519 18970 659 1 12 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.871 -0.754 18970 660 1 12 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.232 -0.482 18970 661 1 12 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.250 -0.166 18970 662 1 12 . 1 1 15 15 CYS CA C 15 55.390 55.390 60.300 -4.910 18970 663 1 12 . 1 1 15 15 CYS CB C 15 41.095 41.095 24.408 16.687 18970 664 1 12 . 1 1 15 15 CYS H H 15 7.860 7.860 8.292 -0.432 18970 665 1 12 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.776 -0.165 18970 666 1 12 . 1 1 16 16 PHE CA C 16 57.680 57.680 56.598 1.082 18970 667 1 12 . 1 1 16 16 PHE CB C 16 40.130 40.130 41.783 -1.653 18970 668 1 12 . 1 1 16 16 PHE H H 16 8.345 8.345 7.886 0.459 18970 669 1 12 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.116 -0.128 18970 670 1 12 . 1 1 17 17 VAL CA C 17 62.070 62.070 64.215 -2.145 18970 671 1 12 . 1 1 17 17 VAL CB C 17 33.360 33.360 32.141 1.219 18970 672 1 12 . 1 1 17 17 VAL H H 17 8.049 8.049 8.379 -0.330 18970 673 1 13 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.257 -0.089 18970 674 1 13 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.462 0.028 18970 675 1 13 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.388 0.622 18970 676 1 13 . 1 1 2 2 VAL H H 2 8.649 8.649 8.274 0.375 18970 677 1 13 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.494 -0.090 18970 678 1 13 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.387 0.923 18970 679 1 13 . 1 1 3 3 ARG CB C 3 31.000 31.000 30.260 0.740 18970 680 1 13 . 1 1 3 3 ARG H H 3 8.674 8.674 8.683 -0.009 18970 681 1 13 . 1 1 4 4 GLY CA C 4 44.960 44.960 44.819 0.141 18970 682 1 13 . 1 1 4 4 GLY H H 4 8.484 8.484 8.138 0.346 18970 683 1 13 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.970 -0.309 18970 684 1 13 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.280 -0.270 18970 685 1 13 . 1 1 5 5 CYS CB C 5 37.500 37.500 27.785 9.715 18970 686 1 13 . 1 1 5 5 CYS H H 5 8.044 8.044 8.448 -0.404 18970 687 1 13 . 1 1 6 6 TRP HA H 6 5.109 5.109 5.134 -0.025 18970 688 1 13 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.332 0.358 18970 689 1 13 . 1 1 6 6 TRP CB C 6 32.160 32.160 30.874 1.286 18970 690 1 13 . 1 1 6 6 TRP H H 6 7.227 7.227 8.717 -1.490 18970 691 1 13 . 1 1 7 7 THR HA H 7 4.330 4.330 4.223 0.107 18970 692 1 13 . 1 1 7 7 THR CA C 7 61.850 61.850 61.650 0.200 18970 693 1 13 . 1 1 7 7 THR CB C 7 70.440 70.440 69.797 0.643 18970 694 1 13 . 1 1 7 7 THR H H 7 9.252 9.252 8.993 0.259 18970 695 1 13 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.355 0.100 18970 696 1 13 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.188 0.692 18970 697 1 13 . 1 1 8 8 LYS H H 8 8.466 8.466 8.552 -0.086 18970 698 1 13 . 1 1 9 9 SER HA H 9 4.388 4.388 4.614 -0.226 18970 699 1 13 . 1 1 9 9 SER CA C 9 57.590 57.590 57.396 0.194 18970 700 1 13 . 1 1 9 9 SER CB C 9 65.145 65.145 65.328 -0.183 18970 701 1 13 . 1 1 9 9 SER H H 9 7.508 7.508 8.142 -0.634 18970 702 1 13 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.864 -0.250 18970 703 1 13 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.170 -0.610 18970 704 1 13 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.691 0.829 18970 705 1 13 . 1 1 10 10 TYR H H 10 8.492 8.492 8.416 0.076 18970 706 1 13 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.705 -0.413 18970 707 1 13 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.378 0.642 18970 708 1 13 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.323 1.627 18970 709 1 13 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.304 0.023 18970 710 1 13 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.336 1.414 18970 711 1 13 . 1 1 12 12 PRO CB C 12 32.890 32.890 31.918 0.972 18970 712 1 13 . 1 1 13 13 LYS HA H 13 4.975 4.975 5.014 -0.039 18970 713 1 13 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.076 0.204 18970 714 1 13 . 1 1 13 13 LYS H H 13 8.209 8.209 7.876 0.333 18970 715 1 13 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.944 -0.827 18970 716 1 13 . 1 1 14 14 PRO CA C 14 62.750 62.750 62.871 -0.121 18970 717 1 13 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.521 -0.437 18970 718 1 13 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.752 -2.362 18970 719 1 13 . 1 1 15 15 CYS CB C 15 41.095 41.095 25.488 15.607 18970 720 1 13 . 1 1 15 15 CYS H H 15 7.860 7.860 8.064 -0.204 18970 721 1 13 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.712 -0.101 18970 722 1 13 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.603 0.077 18970 723 1 13 . 1 1 16 16 PHE CB C 16 40.130 40.130 40.317 -0.187 18970 724 1 13 . 1 1 16 16 PHE H H 16 8.345 8.345 8.697 -0.352 18970 725 1 13 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.733 0.255 18970 726 1 13 . 1 1 17 17 VAL CA C 17 62.070 62.070 64.280 -2.210 18970 727 1 13 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.486 1.874 18970 728 1 13 . 1 1 17 17 VAL H H 17 8.049 8.049 8.526 -0.477 18970 729 1 14 . 1 1 2 2 VAL HA H 2 4.168 4.168 3.878 0.290 18970 730 1 14 . 1 1 2 2 VAL CA C 2 62.490 62.490 64.480 -1.990 18970 731 1 14 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.776 1.234 18970 732 1 14 . 1 1 2 2 VAL H H 2 8.649 8.649 8.422 0.227 18970 733 1 14 . 1 1 3 3 ARG HA H 3 4.404 4.404 3.985 0.419 18970 734 1 14 . 1 1 3 3 ARG CA C 3 56.310 56.310 58.326 -2.016 18970 735 1 14 . 1 1 3 3 ARG CB C 3 31.000 31.000 28.515 2.485 18970 736 1 14 . 1 1 3 3 ARG H H 3 8.674 8.674 8.689 -0.015 18970 737 1 14 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.396 -0.436 18970 738 1 14 . 1 1 4 4 GLY H H 4 8.484 8.484 7.925 0.559 18970 739 1 14 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.187 -0.526 18970 740 1 14 . 1 1 5 5 CYS CA C 5 57.010 57.010 58.418 -1.408 18970 741 1 14 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.658 6.842 18970 742 1 14 . 1 1 5 5 CYS H H 5 8.044 8.044 8.296 -0.252 18970 743 1 14 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.813 0.296 18970 744 1 14 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.466 0.224 18970 745 1 14 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.816 -0.656 18970 746 1 14 . 1 1 6 6 TRP H H 6 7.227 7.227 8.814 -1.587 18970 747 1 14 . 1 1 7 7 THR HA H 7 4.330 4.330 4.215 0.115 18970 748 1 14 . 1 1 7 7 THR CA C 7 61.850 61.850 61.200 0.649 18970 749 1 14 . 1 1 7 7 THR CB C 7 70.440 70.440 68.267 2.173 18970 750 1 14 . 1 1 7 7 THR H H 7 9.252 9.252 8.650 0.602 18970 751 1 14 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.909 0.546 18970 752 1 14 . 1 1 8 8 LYS CA C 8 55.880 55.880 56.409 -0.529 18970 753 1 14 . 1 1 8 8 LYS H H 8 8.466 8.466 8.080 0.386 18970 754 1 14 . 1 1 9 9 SER HA H 9 4.388 4.388 4.557 -0.169 18970 755 1 14 . 1 1 9 9 SER CA C 9 57.590 57.590 57.445 0.145 18970 756 1 14 . 1 1 9 9 SER CB C 9 65.145 65.145 64.497 0.648 18970 757 1 14 . 1 1 9 9 SER H H 9 7.508 7.508 7.870 -0.362 18970 758 1 14 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.968 -0.354 18970 759 1 14 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.712 -0.152 18970 760 1 14 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.481 1.039 18970 761 1 14 . 1 1 10 10 TYR H H 10 8.492 8.492 8.349 0.143 18970 762 1 14 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.499 -0.207 18970 763 1 14 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.117 0.903 18970 764 1 14 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.030 1.920 18970 765 1 14 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.547 -0.220 18970 766 1 14 . 1 1 12 12 PRO CA C 12 63.750 63.750 61.840 1.909 18970 767 1 14 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.337 0.553 18970 768 1 14 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.890 0.085 18970 769 1 14 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.876 0.404 18970 770 1 14 . 1 1 13 13 LYS H H 13 8.209 8.209 7.752 0.457 18970 771 1 14 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.679 -0.562 18970 772 1 14 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.235 -0.485 18970 773 1 14 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.306 -0.222 18970 774 1 14 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.002 -3.612 18970 775 1 14 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.456 12.639 18970 776 1 14 . 1 1 15 15 CYS H H 15 7.860 7.860 8.332 -0.472 18970 777 1 14 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.677 -0.066 18970 778 1 14 . 1 1 16 16 PHE CA C 16 57.680 57.680 56.864 0.816 18970 779 1 14 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.960 0.170 18970 780 1 14 . 1 1 16 16 PHE H H 16 8.345 8.345 8.247 0.098 18970 781 1 14 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.050 -0.062 18970 782 1 14 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.456 -1.386 18970 783 1 14 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.054 3.306 18970 784 1 14 . 1 1 17 17 VAL H H 17 8.049 8.049 8.628 -0.579 18970 785 1 15 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.474 -0.306 18970 786 1 15 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.541 -0.051 18970 787 1 15 . 1 1 2 2 VAL CB C 2 33.010 33.010 33.289 -0.279 18970 788 1 15 . 1 1 2 2 VAL H H 2 8.649 8.649 8.529 0.120 18970 789 1 15 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.559 -0.155 18970 790 1 15 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.410 0.900 18970 791 1 15 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.679 -0.679 18970 792 1 15 . 1 1 3 3 ARG H H 3 8.674 8.674 8.790 -0.116 18970 793 1 15 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.118 -0.158 18970 794 1 15 . 1 1 4 4 GLY H H 4 8.484 8.484 8.214 0.270 18970 795 1 15 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.093 -0.432 18970 796 1 15 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.958 0.052 18970 797 1 15 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.607 6.893 18970 798 1 15 . 1 1 5 5 CYS H H 5 8.044 8.044 8.004 0.040 18970 799 1 15 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.864 0.245 18970 800 1 15 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.294 0.396 18970 801 1 15 . 1 1 6 6 TRP CB C 6 32.160 32.160 33.004 -0.844 18970 802 1 15 . 1 1 6 6 TRP H H 6 7.227 7.227 8.481 -1.254 18970 803 1 15 . 1 1 7 7 THR HA H 7 4.330 4.330 4.207 0.123 18970 804 1 15 . 1 1 7 7 THR CA C 7 61.850 61.850 60.625 1.225 18970 805 1 15 . 1 1 7 7 THR CB C 7 70.440 70.440 69.732 0.708 18970 806 1 15 . 1 1 7 7 THR H H 7 9.252 9.252 8.719 0.533 18970 807 1 15 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.813 0.642 18970 808 1 15 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.794 0.086 18970 809 1 15 . 1 1 8 8 LYS H H 8 8.466 8.466 8.328 0.138 18970 810 1 15 . 1 1 9 9 SER HA H 9 4.388 4.388 4.606 -0.218 18970 811 1 15 . 1 1 9 9 SER CA C 9 57.590 57.590 56.953 0.637 18970 812 1 15 . 1 1 9 9 SER CB C 9 65.145 65.145 65.041 0.104 18970 813 1 15 . 1 1 9 9 SER H H 9 7.508 7.508 7.820 -0.312 18970 814 1 15 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.969 -0.355 18970 815 1 15 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.302 -0.742 18970 816 1 15 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.717 0.803 18970 817 1 15 . 1 1 10 10 TYR H H 10 8.492 8.492 8.408 0.084 18970 818 1 15 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.625 -0.333 18970 819 1 15 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.544 0.476 18970 820 1 15 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.192 1.758 18970 821 1 15 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.923 -0.596 18970 822 1 15 . 1 1 12 12 PRO CA C 12 63.750 63.750 61.827 1.923 18970 823 1 15 . 1 1 12 12 PRO CB C 12 32.890 32.890 33.139 -0.249 18970 824 1 15 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.902 0.073 18970 825 1 15 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.709 0.571 18970 826 1 15 . 1 1 13 13 LYS H H 13 8.209 8.209 8.006 0.203 18970 827 1 15 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.632 -0.515 18970 828 1 15 . 1 1 14 14 PRO CA C 14 62.750 62.750 62.821 -0.071 18970 829 1 15 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.156 -0.072 18970 830 1 15 . 1 1 15 15 CYS CA C 15 55.390 55.390 58.808 -3.418 18970 831 1 15 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.185 12.910 18970 832 1 15 . 1 1 15 15 CYS H H 15 7.860 7.860 8.254 -0.394 18970 833 1 15 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.561 0.050 18970 834 1 15 . 1 1 16 16 PHE CA C 16 57.680 57.680 58.320 -0.640 18970 835 1 15 . 1 1 16 16 PHE CB C 16 40.130 40.130 37.489 2.640 18970 836 1 15 . 1 1 16 16 PHE H H 16 8.345 8.345 8.649 -0.304 18970 837 1 15 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.476 -0.488 18970 838 1 15 . 1 1 17 17 VAL CA C 17 62.070 62.070 61.731 0.339 18970 839 1 15 . 1 1 17 17 VAL CB C 17 33.360 33.360 32.936 0.424 18970 840 1 15 . 1 1 17 17 VAL H H 17 8.049 8.049 8.224 -0.175 18970 841 1 16 . 1 1 2 2 VAL HA H 2 4.168 4.168 3.790 0.378 18970 842 1 16 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.549 -1.059 18970 843 1 16 . 1 1 2 2 VAL CB C 2 33.010 33.010 30.914 2.096 18970 844 1 16 . 1 1 2 2 VAL H H 2 8.649 8.649 8.259 0.390 18970 845 1 16 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.633 -0.229 18970 846 1 16 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.386 0.923 18970 847 1 16 . 1 1 3 3 ARG CB C 3 31.000 31.000 32.452 -1.452 18970 848 1 16 . 1 1 3 3 ARG H H 3 8.674 8.674 8.004 0.670 18970 849 1 16 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.129 -0.169 18970 850 1 16 . 1 1 4 4 GLY H H 4 8.484 8.484 8.583 -0.099 18970 851 1 16 . 1 1 5 5 CYS HA H 5 4.661 4.661 4.736 -0.075 18970 852 1 16 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.950 -0.940 18970 853 1 16 . 1 1 5 5 CYS CB C 5 37.500 37.500 27.253 10.248 18970 854 1 16 . 1 1 5 5 CYS H H 5 8.044 8.044 8.258 -0.214 18970 855 1 16 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.999 0.110 18970 856 1 16 . 1 1 6 6 TRP CA C 6 56.690 56.690 55.988 0.702 18970 857 1 16 . 1 1 6 6 TRP CB C 6 32.160 32.160 31.724 0.436 18970 858 1 16 . 1 1 6 6 TRP H H 6 7.227 7.227 8.862 -1.635 18970 859 1 16 . 1 1 7 7 THR HA H 7 4.330 4.330 4.264 0.066 18970 860 1 16 . 1 1 7 7 THR CA C 7 61.850 61.850 60.261 1.589 18970 861 1 16 . 1 1 7 7 THR CB C 7 70.440 70.440 68.614 1.826 18970 862 1 16 . 1 1 7 7 THR H H 7 9.252 9.252 8.208 1.044 18970 863 1 16 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.741 0.714 18970 864 1 16 . 1 1 8 8 LYS CA C 8 55.880 55.880 54.827 1.053 18970 865 1 16 . 1 1 8 8 LYS H H 8 8.466 8.466 7.501 0.965 18970 866 1 16 . 1 1 9 9 SER HA H 9 4.388 4.388 4.570 -0.182 18970 867 1 16 . 1 1 9 9 SER CA C 9 57.590 57.590 57.004 0.586 18970 868 1 16 . 1 1 9 9 SER CB C 9 65.145 65.145 64.587 0.558 18970 869 1 16 . 1 1 9 9 SER H H 9 7.508 7.508 7.916 -0.408 18970 870 1 16 . 1 1 10 10 TYR HA H 10 4.614 4.614 5.046 -0.432 18970 871 1 16 . 1 1 10 10 TYR CA C 10 55.560 55.560 54.969 0.591 18970 872 1 16 . 1 1 10 10 TYR CB C 10 40.520 40.520 38.274 2.246 18970 873 1 16 . 1 1 10 10 TYR H H 10 8.492 8.492 7.726 0.766 18970 874 1 16 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.935 -0.643 18970 875 1 16 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.151 0.869 18970 876 1 16 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.565 1.385 18970 877 1 16 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.778 -0.451 18970 878 1 16 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.115 1.635 18970 879 1 16 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.162 0.728 18970 880 1 16 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.990 -0.015 18970 881 1 16 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.973 0.307 18970 882 1 16 . 1 1 13 13 LYS H H 13 8.209 8.209 8.244 -0.035 18970 883 1 16 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.605 -0.488 18970 884 1 16 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.001 -0.251 18970 885 1 16 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.198 -0.114 18970 886 1 16 . 1 1 15 15 CYS CA C 15 55.390 55.390 60.150 -4.760 18970 887 1 16 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.550 12.545 18970 888 1 16 . 1 1 15 15 CYS H H 15 7.860 7.860 8.360 -0.500 18970 889 1 16 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.532 0.079 18970 890 1 16 . 1 1 16 16 PHE CA C 16 57.680 57.680 59.342 -1.662 18970 891 1 16 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.487 0.643 18970 892 1 16 . 1 1 16 16 PHE H H 16 8.345 8.345 8.736 -0.391 18970 893 1 16 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.305 -0.317 18970 894 1 16 . 1 1 17 17 VAL CA C 17 62.070 62.070 61.507 0.563 18970 895 1 16 . 1 1 17 17 VAL CB C 17 33.360 33.360 33.509 -0.149 18970 896 1 16 . 1 1 17 17 VAL H H 17 8.049 8.049 7.666 0.383 18970 897 1 17 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.270 -0.102 18970 898 1 17 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.767 -0.277 18970 899 1 17 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.816 1.194 18970 900 1 17 . 1 1 2 2 VAL H H 2 8.649 8.649 8.270 0.379 18970 901 1 17 . 1 1 3 3 ARG HA H 3 4.404 4.404 5.000 -0.596 18970 902 1 17 . 1 1 3 3 ARG CA C 3 56.310 56.310 56.295 0.015 18970 903 1 17 . 1 1 3 3 ARG CB C 3 31.000 31.000 32.950 -1.950 18970 904 1 17 . 1 1 3 3 ARG H H 3 8.674 8.674 8.123 0.551 18970 905 1 17 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.485 -0.525 18970 906 1 17 . 1 1 4 4 GLY H H 4 8.484 8.484 8.272 0.212 18970 907 1 17 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.166 -0.505 18970 908 1 17 . 1 1 5 5 CYS CA C 5 57.010 57.010 58.571 -1.560 18970 909 1 17 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.270 7.230 18970 910 1 17 . 1 1 5 5 CYS H H 5 8.044 8.044 8.362 -0.318 18970 911 1 17 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.888 0.221 18970 912 1 17 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.505 0.185 18970 913 1 17 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.196 -0.036 18970 914 1 17 . 1 1 6 6 TRP H H 6 7.227 7.227 8.842 -1.615 18970 915 1 17 . 1 1 7 7 THR HA H 7 4.330 4.330 4.266 0.064 18970 916 1 17 . 1 1 7 7 THR CA C 7 61.850 61.850 61.799 0.051 18970 917 1 17 . 1 1 7 7 THR CB C 7 70.440 70.440 69.694 0.747 18970 918 1 17 . 1 1 7 7 THR H H 7 9.252 9.252 8.751 0.501 18970 919 1 17 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.183 0.272 18970 920 1 17 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.620 0.260 18970 921 1 17 . 1 1 8 8 LYS H H 8 8.466 8.466 8.451 0.015 18970 922 1 17 . 1 1 9 9 SER HA H 9 4.388 4.388 4.591 -0.203 18970 923 1 17 . 1 1 9 9 SER CA C 9 57.590 57.590 57.090 0.499 18970 924 1 17 . 1 1 9 9 SER CB C 9 65.145 65.145 64.665 0.479 18970 925 1 17 . 1 1 9 9 SER H H 9 7.508 7.508 8.114 -0.606 18970 926 1 17 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.973 -0.359 18970 927 1 17 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.035 -0.475 18970 928 1 17 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.569 0.951 18970 929 1 17 . 1 1 10 10 TYR H H 10 8.492 8.492 8.380 0.112 18970 930 1 17 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.667 -0.375 18970 931 1 17 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.366 0.654 18970 932 1 17 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.189 1.761 18970 933 1 17 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.524 -0.197 18970 934 1 17 . 1 1 12 12 PRO CA C 12 63.750 63.750 61.739 2.011 18970 935 1 17 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.849 0.041 18970 936 1 17 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.996 -0.021 18970 937 1 17 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.948 0.332 18970 938 1 17 . 1 1 13 13 LYS H H 13 8.209 8.209 7.726 0.483 18970 939 1 17 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.860 -0.743 18970 940 1 17 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.767 -1.017 18970 941 1 17 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.402 -0.318 18970 942 1 17 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.678 -4.288 18970 943 1 17 . 1 1 15 15 CYS CB C 15 41.095 41.095 26.594 14.501 18970 944 1 17 . 1 1 15 15 CYS H H 15 7.860 7.860 8.440 -0.580 18970 945 1 17 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.567 0.044 18970 946 1 17 . 1 1 16 16 PHE CA C 16 57.680 57.680 58.322 -0.642 18970 947 1 17 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.126 1.004 18970 948 1 17 . 1 1 16 16 PHE H H 16 8.345 8.345 7.900 0.445 18970 949 1 17 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.682 0.306 18970 950 1 17 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.062 0.008 18970 951 1 17 . 1 1 17 17 VAL CB C 17 33.360 33.360 32.659 0.701 18970 952 1 17 . 1 1 17 17 VAL H H 17 8.049 8.049 8.619 -0.570 18970 953 1 18 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.205 -0.037 18970 954 1 18 . 1 1 2 2 VAL CA C 2 62.490 62.490 63.192 -0.702 18970 955 1 18 . 1 1 2 2 VAL CB C 2 33.010 33.010 31.293 1.718 18970 956 1 18 . 1 1 2 2 VAL H H 2 8.649 8.649 8.287 0.362 18970 957 1 18 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.559 -0.155 18970 958 1 18 . 1 1 3 3 ARG CA C 3 56.310 56.310 54.634 1.676 18970 959 1 18 . 1 1 3 3 ARG CB C 3 31.000 31.000 33.185 -2.185 18970 960 1 18 . 1 1 3 3 ARG H H 3 8.674 8.674 8.042 0.632 18970 961 1 18 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.297 -0.337 18970 962 1 18 . 1 1 4 4 GLY H H 4 8.484 8.484 8.653 -0.169 18970 963 1 18 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.097 -0.436 18970 964 1 18 . 1 1 5 5 CYS CA C 5 57.010 57.010 56.542 0.468 18970 965 1 18 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.712 6.788 18970 966 1 18 . 1 1 5 5 CYS H H 5 8.044 8.044 8.554 -0.510 18970 967 1 18 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.952 0.157 18970 968 1 18 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.348 0.342 18970 969 1 18 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.633 -0.473 18970 970 1 18 . 1 1 6 6 TRP H H 6 7.227 7.227 8.442 -1.215 18970 971 1 18 . 1 1 7 7 THR HA H 7 4.330 4.330 4.215 0.115 18970 972 1 18 . 1 1 7 7 THR CA C 7 61.850 61.850 60.634 1.216 18970 973 1 18 . 1 1 7 7 THR CB C 7 70.440 70.440 68.644 1.796 18970 974 1 18 . 1 1 7 7 THR H H 7 9.252 9.252 8.858 0.394 18970 975 1 18 . 1 1 8 8 LYS HA H 8 4.455 4.455 3.761 0.694 18970 976 1 18 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.711 0.169 18970 977 1 18 . 1 1 8 8 LYS H H 8 8.466 8.466 7.948 0.518 18970 978 1 18 . 1 1 9 9 SER HA H 9 4.388 4.388 4.614 -0.226 18970 979 1 18 . 1 1 9 9 SER CA C 9 57.590 57.590 57.180 0.410 18970 980 1 18 . 1 1 9 9 SER CB C 9 65.145 65.145 65.232 -0.087 18970 981 1 18 . 1 1 9 9 SER H H 9 7.508 7.508 7.812 -0.304 18970 982 1 18 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.866 -0.252 18970 983 1 18 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.179 -0.619 18970 984 1 18 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.760 0.760 18970 985 1 18 . 1 1 10 10 TYR H H 10 8.492 8.492 8.349 0.143 18970 986 1 18 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.597 -0.305 18970 987 1 18 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.479 0.541 18970 988 1 18 . 1 1 11 11 PRO CB C 11 32.950 32.950 30.927 2.023 18970 989 1 18 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.573 -0.246 18970 990 1 18 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.136 1.613 18970 991 1 18 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.926 -0.036 18970 992 1 18 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.946 0.029 18970 993 1 18 . 1 1 13 13 LYS CA C 13 53.280 53.280 53.153 0.127 18970 994 1 18 . 1 1 13 13 LYS H H 13 8.209 8.209 8.287 -0.078 18970 995 1 18 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.676 -0.559 18970 996 1 18 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.365 -0.615 18970 997 1 18 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.260 -0.176 18970 998 1 18 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.682 -2.292 18970 999 1 18 . 1 1 15 15 CYS CB C 15 41.095 41.095 28.295 12.800 18970 1000 1 18 . 1 1 15 15 CYS H H 15 7.860 7.860 8.030 -0.170 18970 1001 1 18 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.603 0.008 18970 1002 1 18 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.496 0.184 18970 1003 1 18 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.294 0.836 18970 1004 1 18 . 1 1 16 16 PHE H H 16 8.345 8.345 8.377 -0.032 18970 1005 1 18 . 1 1 17 17 VAL HA H 17 3.988 3.988 3.872 0.116 18970 1006 1 18 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.330 -1.260 18970 1007 1 18 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.798 2.562 18970 1008 1 18 . 1 1 17 17 VAL H H 17 8.049 8.049 7.535 0.514 18970 1009 1 19 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.585 -0.417 18970 1010 1 19 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.020 0.470 18970 1011 1 19 . 1 1 2 2 VAL CB C 2 33.010 33.010 33.077 -0.067 18970 1012 1 19 . 1 1 2 2 VAL H H 2 8.649 8.649 8.397 0.252 18970 1013 1 19 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.467 -0.063 18970 1014 1 19 . 1 1 3 3 ARG CA C 3 56.310 56.310 56.124 0.186 18970 1015 1 19 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.936 -0.937 18970 1016 1 19 . 1 1 3 3 ARG H H 3 8.674 8.674 8.609 0.065 18970 1017 1 19 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.181 -0.221 18970 1018 1 19 . 1 1 4 4 GLY H H 4 8.484 8.484 8.613 -0.129 18970 1019 1 19 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.127 -0.466 18970 1020 1 19 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.103 -0.093 18970 1021 1 19 . 1 1 5 5 CYS CB C 5 37.500 37.500 30.493 7.007 18970 1022 1 19 . 1 1 5 5 CYS H H 5 8.044 8.044 8.764 -0.720 18970 1023 1 19 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.751 0.358 18970 1024 1 19 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.417 0.273 18970 1025 1 19 . 1 1 6 6 TRP CB C 6 32.160 32.160 33.036 -0.876 18970 1026 1 19 . 1 1 6 6 TRP H H 6 7.227 7.227 8.476 -1.249 18970 1027 1 19 . 1 1 7 7 THR HA H 7 4.330 4.330 4.259 0.071 18970 1028 1 19 . 1 1 7 7 THR CA C 7 61.850 61.850 60.842 1.008 18970 1029 1 19 . 1 1 7 7 THR CB C 7 70.440 70.440 69.588 0.852 18970 1030 1 19 . 1 1 7 7 THR H H 7 9.252 9.252 8.553 0.699 18970 1031 1 19 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.023 0.432 18970 1032 1 19 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.423 0.457 18970 1033 1 19 . 1 1 8 8 LYS H H 8 8.466 8.466 8.482 -0.016 18970 1034 1 19 . 1 1 9 9 SER HA H 9 4.388 4.388 4.635 -0.247 18970 1035 1 19 . 1 1 9 9 SER CA C 9 57.590 57.590 56.942 0.648 18970 1036 1 19 . 1 1 9 9 SER CB C 9 65.145 65.145 64.988 0.157 18970 1037 1 19 . 1 1 9 9 SER H H 9 7.508 7.508 7.743 -0.235 18970 1038 1 19 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.904 -0.290 18970 1039 1 19 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.673 -0.113 18970 1040 1 19 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.443 1.077 18970 1041 1 19 . 1 1 10 10 TYR H H 10 8.492 8.492 8.308 0.184 18970 1042 1 19 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.655 -0.363 18970 1043 1 19 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.363 0.657 18970 1044 1 19 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.251 1.699 18970 1045 1 19 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.540 -0.213 18970 1046 1 19 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.372 1.378 18970 1047 1 19 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.207 0.683 18970 1048 1 19 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.881 0.094 18970 1049 1 19 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.871 0.409 18970 1050 1 19 . 1 1 13 13 LYS H H 13 8.209 8.209 7.757 0.452 18970 1051 1 19 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.692 -0.575 18970 1052 1 19 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.103 -0.353 18970 1053 1 19 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.348 -0.264 18970 1054 1 19 . 1 1 15 15 CYS CA C 15 55.390 55.390 57.501 -2.111 18970 1055 1 19 . 1 1 15 15 CYS CB C 15 41.095 41.095 27.747 13.348 18970 1056 1 19 . 1 1 15 15 CYS H H 15 7.860 7.860 8.176 -0.316 18970 1057 1 19 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.753 -0.142 18970 1058 1 19 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.216 0.464 18970 1059 1 19 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.591 0.539 18970 1060 1 19 . 1 1 16 16 PHE H H 16 8.345 8.345 8.364 -0.019 18970 1061 1 19 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.095 -0.107 18970 1062 1 19 . 1 1 17 17 VAL CA C 17 62.070 62.070 63.385 -1.315 18970 1063 1 19 . 1 1 17 17 VAL CB C 17 33.360 33.360 30.861 2.499 18970 1064 1 19 . 1 1 17 17 VAL H H 17 8.049 8.049 8.643 -0.594 18970 1065 1 20 . 1 1 2 2 VAL HA H 2 4.168 4.168 4.443 -0.275 18970 1066 1 20 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.920 -0.430 18970 1067 1 20 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.403 0.607 18970 1068 1 20 . 1 1 2 2 VAL H H 2 8.649 8.649 8.286 0.363 18970 1069 1 20 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.540 -0.136 18970 1070 1 20 . 1 1 3 3 ARG CA C 3 56.310 56.310 56.041 0.269 18970 1071 1 20 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.462 -0.463 18970 1072 1 20 . 1 1 3 3 ARG H H 3 8.674 8.674 8.736 -0.062 18970 1073 1 20 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.274 -0.314 18970 1074 1 20 . 1 1 4 4 GLY H H 4 8.484 8.484 8.398 0.086 18970 1075 1 20 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.067 -0.406 18970 1076 1 20 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.794 -0.784 18970 1077 1 20 . 1 1 5 5 CYS CB C 5 37.500 37.500 29.910 7.590 18970 1078 1 20 . 1 1 5 5 CYS H H 5 8.044 8.044 8.144 -0.100 18970 1079 1 20 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.784 0.325 18970 1080 1 20 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.352 0.338 18970 1081 1 20 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.125 0.035 18970 1082 1 20 . 1 1 6 6 TRP H H 6 7.227 7.227 8.572 -1.345 18970 1083 1 20 . 1 1 7 7 THR HA H 7 4.330 4.330 4.317 0.013 18970 1084 1 20 . 1 1 7 7 THR CA C 7 61.850 61.850 61.455 0.395 18970 1085 1 20 . 1 1 7 7 THR CB C 7 70.440 70.440 70.231 0.209 18970 1086 1 20 . 1 1 7 7 THR H H 7 9.252 9.252 8.777 0.475 18970 1087 1 20 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.211 0.244 18970 1088 1 20 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.740 0.140 18970 1089 1 20 . 1 1 8 8 LYS H H 8 8.466 8.466 8.441 0.025 18970 1090 1 20 . 1 1 9 9 SER HA H 9 4.388 4.388 4.595 -0.207 18970 1091 1 20 . 1 1 9 9 SER CA C 9 57.590 57.590 57.346 0.243 18970 1092 1 20 . 1 1 9 9 SER CB C 9 65.145 65.145 65.506 -0.361 18970 1093 1 20 . 1 1 9 9 SER H H 9 7.508 7.508 8.083 -0.575 18970 1094 1 20 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.844 -0.230 18970 1095 1 20 . 1 1 10 10 TYR CA C 10 55.560 55.560 56.121 -0.561 18970 1096 1 20 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.668 0.852 18970 1097 1 20 . 1 1 10 10 TYR H H 10 8.492 8.492 8.399 0.093 18970 1098 1 20 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.583 -0.291 18970 1099 1 20 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.227 0.793 18970 1100 1 20 . 1 1 11 11 PRO CB C 11 32.950 32.950 30.965 1.985 18970 1101 1 20 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.175 0.152 18970 1102 1 20 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.558 1.192 18970 1103 1 20 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.007 0.883 18970 1104 1 20 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.858 0.117 18970 1105 1 20 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.892 0.388 18970 1106 1 20 . 1 1 13 13 LYS H H 13 8.209 8.209 7.647 0.562 18970 1107 1 20 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.738 -0.621 18970 1108 1 20 . 1 1 14 14 PRO CA C 14 62.750 62.750 62.935 -0.185 18970 1109 1 20 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.356 -0.272 18970 1110 1 20 . 1 1 15 15 CYS CA C 15 55.390 55.390 59.760 -4.370 18970 1111 1 20 . 1 1 15 15 CYS CB C 15 41.095 41.095 27.016 14.079 18970 1112 1 20 . 1 1 15 15 CYS H H 15 7.860 7.860 8.495 -0.635 18970 1113 1 20 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.620 -0.009 18970 1114 1 20 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.558 0.122 18970 1115 1 20 . 1 1 16 16 PHE CB C 16 40.130 40.130 38.036 2.094 18970 1116 1 20 . 1 1 16 16 PHE H H 16 8.345 8.345 8.702 -0.357 18970 1117 1 20 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.426 -0.438 18970 1118 1 20 . 1 1 17 17 VAL CA C 17 62.070 62.070 61.556 0.514 18970 1119 1 20 . 1 1 17 17 VAL CB C 17 33.360 33.360 32.824 0.536 18970 1120 1 20 . 1 1 17 17 VAL H H 17 8.049 8.049 8.414 -0.365 18970 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 0 0.000 0.000 0.000 18970 2 1 1 "Average Difference" HA 17 0.281 0.131 0.257 18970 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 18970 4 1 1 "Average Difference" CA 16 1.035 -0.125 1.062 18970 5 1 1 "Average Difference" CB 12 4.279 -2.072 3.911 18970 6 1 1 "Average Difference" HN 13 0.483 0.114 0.489 18970 7 1 2 "Average Difference" N 0 0.000 0.000 0.000 18970 8 1 2 "Average Difference" HA 17 0.336 0.035 0.344 18970 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 18970 10 1 2 "Average Difference" CA 16 1.489 0.088 1.535 18970 11 1 2 "Average Difference" CB 12 4.692 -2.266 4.291 18970 12 1 2 "Average Difference" HN 13 0.433 0.036 0.449 18970 13 1 3 "Average Difference" N 0 0.000 0.000 0.000 18970 14 1 3 "Average Difference" HA 17 0.334 0.036 0.343 18970 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 18970 16 1 3 "Average Difference" CA 16 1.219 0.137 1.251 18970 17 1 3 "Average Difference" CB 12 4.463 -2.402 3.929 18970 18 1 3 "Average Difference" HN 13 0.550 0.014 0.573 18970 19 1 4 "Average Difference" N 0 0.000 0.000 0.000 18970 20 1 4 "Average Difference" HA 17 0.320 0.172 0.278 18970 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 18970 22 1 4 "Average Difference" CA 16 1.352 0.038 1.396 18970 23 1 4 "Average Difference" CB 12 4.967 -2.294 4.601 18970 24 1 4 "Average Difference" HN 13 0.545 0.050 0.565 18970 25 1 5 "Average Difference" N 0 0.000 0.000 0.000 18970 26 1 5 "Average Difference" HA 17 0.309 0.067 0.312 18970 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 18970 28 1 5 "Average Difference" CA 16 1.704 0.284 1.735 18970 29 1 5 "Average Difference" CB 12 5.050 -2.415 4.632 18970 30 1 5 "Average Difference" HN 13 0.472 0.084 0.484 18970 31 1 6 "Average Difference" N 0 0.000 0.000 0.000 18970 32 1 6 "Average Difference" HA 17 0.341 0.218 0.270 18970 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 18970 34 1 6 "Average Difference" CA 16 0.921 -0.199 0.929 18970 35 1 6 "Average Difference" CB 12 3.930 -1.558 3.769 18970 36 1 6 "Average Difference" HN 13 0.507 0.039 0.526 18970 37 1 7 "Average Difference" N 0 0.000 0.000 0.000 18970 38 1 7 "Average Difference" HA 17 0.285 0.128 0.263 18970 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 18970 40 1 7 "Average Difference" CA 16 1.027 -0.147 1.049 18970 41 1 7 "Average Difference" CB 12 4.394 -2.031 4.070 18970 42 1 7 "Average Difference" HN 13 0.463 0.069 0.477 18970 43 1 8 "Average Difference" N 0 0.000 0.000 0.000 18970 44 1 8 "Average Difference" HA 17 0.354 0.164 0.324 18970 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 18970 46 1 8 "Average Difference" CA 16 1.029 0.002 1.062 18970 47 1 8 "Average Difference" CB 12 5.232 -2.393 4.860 18970 48 1 8 "Average Difference" HN 13 0.566 0.179 0.559 18970 49 1 9 "Average Difference" N 0 0.000 0.000 0.000 18970 50 1 9 "Average Difference" HA 17 0.268 0.093 0.260 18970 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 18970 52 1 9 "Average Difference" CA 16 1.326 -0.009 1.369 18970 53 1 9 "Average Difference" CB 12 4.436 -2.179 4.035 18970 54 1 9 "Average Difference" HN 13 0.472 0.050 0.488 18970 55 1 10 "Average Difference" N 0 0.000 0.000 0.000 18970 56 1 10 "Average Difference" HA 17 0.253 0.094 0.242 18970 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 18970 58 1 10 "Average Difference" CA 16 1.281 0.062 1.321 18970 59 1 10 "Average Difference" CB 12 5.207 -2.469 4.789 18970 60 1 10 "Average Difference" HN 13 0.522 0.171 0.513 18970 61 1 11 "Average Difference" N 0 0.000 0.000 0.000 18970 62 1 11 "Average Difference" HA 17 0.303 0.098 0.296 18970 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 18970 64 1 11 "Average Difference" CA 16 0.831 0.004 0.858 18970 65 1 11 "Average Difference" CB 12 4.587 -2.400 4.083 18970 66 1 11 "Average Difference" HN 13 0.507 0.038 0.527 18970 67 1 12 "Average Difference" N 0 0.000 0.000 0.000 18970 68 1 12 "Average Difference" HA 17 0.280 0.114 0.263 18970 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 18970 70 1 12 "Average Difference" CA 16 1.523 0.292 1.544 18970 71 1 12 "Average Difference" CB 12 5.517 -2.554 5.107 18970 72 1 12 "Average Difference" HN 13 0.505 0.100 0.515 18970 73 1 13 "Average Difference" N 0 0.000 0.000 0.000 18970 74 1 13 "Average Difference" HA 17 0.289 0.155 0.251 18970 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 18970 76 1 13 "Average Difference" CA 16 0.966 0.044 0.997 18970 77 1 13 "Average Difference" CB 12 5.392 -2.795 4.815 18970 78 1 13 "Average Difference" HN 13 0.528 0.174 0.519 18970 79 1 14 "Average Difference" N 0 0.000 0.000 0.000 18970 80 1 14 "Average Difference" HA 17 0.303 0.043 0.310 18970 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 18970 82 1 14 "Average Difference" CA 16 1.403 0.435 1.377 18970 83 1 14 "Average Difference" CB 12 4.433 -2.696 3.676 18970 84 1 14 "Average Difference" HN 13 0.581 0.061 0.601 18970 85 1 15 "Average Difference" N 0 0.000 0.000 0.000 18970 86 1 15 "Average Difference" HA 17 0.345 0.160 0.315 18970 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 18970 88 1 15 "Average Difference" CA 16 1.116 -0.095 1.148 18970 89 1 15 "Average Difference" CB 12 4.348 -2.016 4.024 18970 90 1 15 "Average Difference" HN 13 0.430 0.090 0.438 18970 91 1 16 "Average Difference" N 0 0.000 0.000 0.000 18970 92 1 16 "Average Difference" HA 17 0.338 0.107 0.331 18970 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 18970 94 1 16 "Average Difference" CA 16 1.521 0.001 1.571 18970 95 1 16 "Average Difference" CB 12 4.836 -2.592 4.264 18970 96 1 16 "Average Difference" HN 13 0.716 -0.072 0.741 18970 97 1 17 "Average Difference" N 0 0.000 0.000 0.000 18970 98 1 17 "Average Difference" HA 17 0.357 0.195 0.308 18970 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 18970 100 1 17 "Average Difference" CA 16 1.318 0.298 1.326 18970 101 1 17 "Average Difference" CB 12 4.779 -2.219 4.421 18970 102 1 17 "Average Difference" HN 13 0.616 0.076 0.636 18970 103 1 18 "Average Difference" N 0 0.000 0.000 0.000 18970 104 1 18 "Average Difference" HA 17 0.284 0.082 0.280 18970 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 18970 106 1 18 "Average Difference" CA 16 0.999 -0.058 1.030 18970 107 1 18 "Average Difference" CB 12 4.407 -2.209 3.983 18970 108 1 18 "Average Difference" HN 13 0.491 -0.006 0.511 18970 109 1 19 "Average Difference" N 0 0.000 0.000 0.000 18970 110 1 19 "Average Difference" HA 17 0.331 0.180 0.286 18970 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 18970 112 1 19 "Average Difference" CA 16 0.832 -0.109 0.852 18970 113 1 19 "Average Difference" CB 12 4.479 -2.165 4.095 18970 114 1 19 "Average Difference" HN 13 0.511 0.125 0.516 18970 115 1 20 "Average Difference" N 0 0.000 0.000 0.000 18970 116 1 20 "Average Difference" HA 17 0.276 0.123 0.255 18970 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 18970 118 1 20 "Average Difference" CA 16 1.205 0.141 1.236 18970 119 1 20 "Average Difference" CB 12 4.714 -2.337 4.276 18970 120 1 20 "Average Difference" HN 13 0.519 0.141 0.520 18970 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 18970 _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 VAL HA H 2 4.168 4.168 4.252 -0.084 18970 2 1 . 1 1 2 2 VAL CA C 2 62.490 62.490 62.765 -0.275 18970 3 1 . 1 1 2 2 VAL CB C 2 33.010 33.010 32.448 0.562 18970 4 1 . 1 1 2 2 VAL H H 2 8.649 8.649 8.380 0.270 18970 5 1 . 1 1 3 3 ARG HA H 3 4.404 4.404 4.459 -0.055 18970 6 1 . 1 1 3 3 ARG CA C 3 56.310 56.310 55.862 0.448 18970 7 1 . 1 1 3 3 ARG CB C 3 31.000 31.000 31.104 -0.104 18970 8 1 . 1 1 3 3 ARG H H 3 8.674 8.674 8.521 0.153 18970 9 1 . 1 1 4 4 GLY CA C 4 44.960 44.960 45.190 -0.230 18970 10 1 . 1 1 4 4 GLY H H 4 8.484 8.484 8.361 0.123 18970 11 1 . 1 1 5 5 CYS HA H 5 4.661 4.661 5.033 -0.372 18970 12 1 . 1 1 5 5 CYS CA C 5 57.010 57.010 57.388 -0.378 18970 13 1 . 1 1 5 5 CYS CB C 5 37.500 37.500 29.768 7.732 18970 14 1 . 1 1 5 5 CYS H H 5 8.044 8.044 8.295 -0.251 18970 15 1 . 1 1 6 6 TRP HA H 6 5.109 5.109 4.908 0.202 18970 16 1 . 1 1 6 6 TRP CA C 6 56.690 56.690 56.305 0.385 18970 17 1 . 1 1 6 6 TRP CB C 6 32.160 32.160 32.425 -0.265 18970 18 1 . 1 1 6 6 TRP H H 6 7.227 7.227 8.539 -1.312 18970 19 1 . 1 1 7 7 THR HA H 7 4.330 4.330 4.278 0.052 18970 20 1 . 1 1 7 7 THR CA C 7 61.850 61.850 60.954 0.896 18970 21 1 . 1 1 7 7 THR CB C 7 70.440 70.440 69.554 0.886 18970 22 1 . 1 1 7 7 THR H H 7 9.252 9.252 8.704 0.548 18970 23 1 . 1 1 8 8 LYS HA H 8 4.455 4.455 4.023 0.432 18970 24 1 . 1 1 8 8 LYS CA C 8 55.880 55.880 55.628 0.252 18970 25 1 . 1 1 8 8 LYS H H 8 8.466 8.466 8.301 0.165 18970 26 1 . 1 1 9 9 SER HA H 9 4.388 4.388 4.558 -0.170 18970 27 1 . 1 1 9 9 SER CA C 9 57.590 57.590 57.154 0.436 18970 28 1 . 1 1 9 9 SER CB C 9 65.145 65.145 64.974 0.171 18970 29 1 . 1 1 9 9 SER H H 9 7.508 7.508 7.954 -0.446 18970 30 1 . 1 1 10 10 TYR HA H 10 4.614 4.614 4.899 -0.285 18970 31 1 . 1 1 10 10 TYR CA C 10 55.560 55.560 55.914 -0.354 18970 32 1 . 1 1 10 10 TYR CB C 10 40.520 40.520 39.503 1.017 18970 33 1 . 1 1 10 10 TYR H H 10 8.492 8.492 8.331 0.161 18970 34 1 . 1 1 11 11 PRO HA H 11 4.292 4.292 4.626 -0.334 18970 35 1 . 1 1 11 11 PRO CA C 11 62.020 62.020 61.313 0.707 18970 36 1 . 1 1 11 11 PRO CB C 11 32.950 32.950 31.178 1.772 18970 37 1 . 1 1 12 12 PRO HA H 12 4.327 4.327 4.429 -0.102 18970 38 1 . 1 1 12 12 PRO CA C 12 63.750 63.750 62.396 1.354 18970 39 1 . 1 1 12 12 PRO CB C 12 32.890 32.890 32.446 0.444 18970 40 1 . 1 1 13 13 LYS HA H 13 4.975 4.975 4.948 0.027 18970 41 1 . 1 1 13 13 LYS CA C 13 53.280 53.280 52.961 0.319 18970 42 1 . 1 1 13 13 LYS H H 13 8.209 8.209 7.957 0.252 18970 43 1 . 1 1 14 14 PRO HA H 14 4.117 4.117 4.727 -0.610 18970 44 1 . 1 1 14 14 PRO CA C 14 62.750 62.750 63.097 -0.347 18970 45 1 . 1 1 15 15 CYS HA H 15 4.084 4.084 4.382 -0.298 18970 46 1 . 1 1 15 15 CYS CA C 15 55.390 55.390 58.949 -3.559 18970 47 1 . 1 1 15 15 CYS CB C 15 41.095 41.095 27.317 13.778 18970 48 1 . 1 1 15 15 CYS H H 15 7.860 7.860 8.295 -0.435 18970 49 1 . 1 1 16 16 PHE HA H 16 4.611 4.611 4.676 -0.065 18970 50 1 . 1 1 16 16 PHE CA C 16 57.680 57.680 57.522 0.158 18970 51 1 . 1 1 16 16 PHE CB C 16 40.130 40.130 39.872 0.258 18970 52 1 . 1 1 16 16 PHE H H 16 8.345 8.345 8.351 -0.006 18970 53 1 . 1 1 17 17 VAL HA H 17 3.988 3.988 4.051 -0.063 18970 54 1 . 1 1 17 17 VAL CA C 17 62.070 62.070 62.750 -0.680 18970 55 1 . 1 1 17 17 VAL CB C 17 33.360 33.360 31.973 1.387 18970 56 1 . 1 1 17 17 VAL H H 17 8.049 8.049 8.268 -0.218 18970 stop_ save_