data_25522 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25522 _Entry.PDB_ID 2N0E 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 25522 _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 ASN HA H 2 4.809 4.809 4.833 -0.024 25522 2 1 1 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.333 0.430 25522 3 1 1 . 1 1 3 3 HIS N N 3 119.993 119.993 117.652 2.341 25522 4 1 1 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.516 0.039 25522 5 1 1 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.419 1.393 25522 6 1 1 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.998 -0.764 25522 7 1 1 . 1 1 3 3 HIS H H 3 8.536 8.536 8.550 -0.014 25522 8 1 1 . 1 1 4 4 TRP N N 4 121.459 121.459 116.766 4.693 25522 9 1 1 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.678 -0.111 25522 10 1 1 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.537 1.813 25522 11 1 1 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.356 0.729 25522 12 1 1 . 1 1 4 4 TRP H H 4 8.051 8.051 7.961 0.090 25522 13 1 1 . 1 1 5 5 ALA N N 5 124.148 124.148 122.866 1.282 25522 14 1 1 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.763 0.454 25522 15 1 1 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.716 -0.156 25522 16 1 1 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.511 1.925 25522 17 1 1 . 1 1 5 5 ALA H H 5 8.203 8.203 7.530 0.673 25522 18 1 1 . 1 1 6 6 VAL N N 6 117.521 117.521 114.939 2.582 25522 19 1 1 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.672 0.223 25522 20 1 1 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.785 0.378 25522 21 1 1 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522 22 1 1 . 1 1 6 6 VAL H H 6 7.745 7.745 7.605 0.140 25522 23 1 1 . 1 1 7 7 GLY N N 7 108.804 108.804 105.971 2.833 25522 24 1 1 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.774 0.953 25522 25 1 1 . 1 1 7 7 GLY H H 7 8.205 8.205 8.213 -0.008 25522 26 1 1 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522 27 1 1 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.630 -0.058 25522 28 1 1 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.924 -0.112 25522 29 1 1 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.988 -1.173 25522 30 1 1 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522 31 1 1 . 1 1 9 9 LEU N N 9 121.323 121.323 118.703 2.620 25522 32 1 1 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.490 -0.173 25522 33 1 1 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.157 1.742 25522 34 1 1 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.044 -0.805 25522 35 1 1 . 1 1 9 9 LEU H H 9 8.099 8.099 8.065 0.034 25522 36 1 2 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.877 -0.068 25522 37 1 2 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.341 0.422 25522 38 1 2 . 1 1 3 3 HIS N N 3 119.993 119.993 117.401 2.592 25522 39 1 2 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.533 0.022 25522 40 1 2 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.205 1.607 25522 41 1 2 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.149 -0.915 25522 42 1 2 . 1 1 3 3 HIS H H 3 8.536 8.536 8.439 0.097 25522 43 1 2 . 1 1 4 4 TRP N N 4 121.459 121.459 116.313 5.146 25522 44 1 2 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.819 -0.252 25522 45 1 2 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.352 1.998 25522 46 1 2 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.798 0.287 25522 47 1 2 . 1 1 4 4 TRP H H 4 8.051 8.051 8.065 -0.014 25522 48 1 2 . 1 1 5 5 ALA N N 5 124.148 124.148 122.855 1.293 25522 49 1 2 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.774 0.443 25522 50 1 2 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.702 -0.141 25522 51 1 2 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.520 1.917 25522 52 1 2 . 1 1 5 5 ALA H H 5 8.203 8.203 7.520 0.683 25522 53 1 2 . 1 1 6 6 VAL N N 6 117.521 117.521 114.901 2.620 25522 54 1 2 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522 55 1 2 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.771 0.392 25522 56 1 2 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.128 1.898 25522 57 1 2 . 1 1 6 6 VAL H H 6 7.745 7.745 7.601 0.144 25522 58 1 2 . 1 1 7 7 GLY N N 7 108.804 108.804 105.989 2.815 25522 59 1 2 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 60 1 2 . 1 1 7 7 GLY H H 7 8.205 8.205 8.206 -0.001 25522 61 1 2 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522 62 1 2 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.622 -0.050 25522 63 1 2 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.875 -0.063 25522 64 1 2 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.968 -1.153 25522 65 1 2 . 1 1 8 8 HIS H H 8 8.010 8.010 8.466 -0.456 25522 66 1 2 . 1 1 9 9 LEU N N 9 121.323 121.323 118.557 2.766 25522 67 1 2 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.484 -0.167 25522 68 1 2 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.972 1.927 25522 69 1 2 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.988 -0.749 25522 70 1 2 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522 71 1 3 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.324 -0.515 25522 72 1 3 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.438 -0.675 25522 73 1 3 . 1 1 3 3 HIS N N 3 119.993 119.993 118.859 1.134 25522 74 1 3 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.592 -0.037 25522 75 1 3 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.834 1.978 25522 76 1 3 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.727 -0.494 25522 77 1 3 . 1 1 3 3 HIS H H 3 8.536 8.536 8.548 -0.012 25522 78 1 3 . 1 1 4 4 TRP N N 4 121.459 121.459 116.762 4.697 25522 79 1 3 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.674 -0.107 25522 80 1 3 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.484 1.866 25522 81 1 3 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.377 0.708 25522 82 1 3 . 1 1 4 4 TRP H H 4 8.051 8.051 7.930 0.121 25522 83 1 3 . 1 1 5 5 ALA N N 5 124.148 124.148 122.887 1.261 25522 84 1 3 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.766 0.451 25522 85 1 3 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.713 -0.153 25522 86 1 3 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.527 1.909 25522 87 1 3 . 1 1 5 5 ALA H H 5 8.203 8.203 7.536 0.667 25522 88 1 3 . 1 1 6 6 VAL N N 6 117.521 117.521 114.864 2.657 25522 89 1 3 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522 90 1 3 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.771 0.392 25522 91 1 3 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.131 1.895 25522 92 1 3 . 1 1 6 6 VAL H H 6 7.745 7.745 7.600 0.145 25522 93 1 3 . 1 1 7 7 GLY N N 7 108.804 108.804 105.992 2.812 25522 94 1 3 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.778 0.950 25522 95 1 3 . 1 1 7 7 GLY H H 7 8.205 8.205 8.216 -0.011 25522 96 1 3 . 1 1 8 8 HIS N N 8 117.250 117.250 119.415 -2.165 25522 97 1 3 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.623 -0.051 25522 98 1 3 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.935 -0.123 25522 99 1 3 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.985 -1.170 25522 100 1 3 . 1 1 8 8 HIS H H 8 8.010 8.010 8.474 -0.464 25522 101 1 3 . 1 1 9 9 LEU N N 9 121.323 121.323 118.567 2.756 25522 102 1 3 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.479 -0.162 25522 103 1 3 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.946 1.953 25522 104 1 3 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.893 -0.654 25522 105 1 3 . 1 1 9 9 LEU H H 9 8.099 8.099 8.057 0.042 25522 106 1 4 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.221 -0.412 25522 107 1 4 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.997 -1.234 25522 108 1 4 . 1 1 3 3 HIS N N 3 119.993 119.993 119.384 0.609 25522 109 1 4 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.602 -0.047 25522 110 1 4 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.797 2.015 25522 111 1 4 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.679 -0.445 25522 112 1 4 . 1 1 3 3 HIS H H 3 8.536 8.536 8.538 -0.002 25522 113 1 4 . 1 1 4 4 TRP N N 4 121.459 121.459 116.914 4.545 25522 114 1 4 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522 115 1 4 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.461 1.889 25522 116 1 4 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.340 0.745 25522 117 1 4 . 1 1 4 4 TRP H H 4 8.051 8.051 7.952 0.099 25522 118 1 4 . 1 1 5 5 ALA N N 5 124.148 124.148 122.825 1.323 25522 119 1 4 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.782 0.435 25522 120 1 4 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.777 -0.217 25522 121 1 4 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.464 1.972 25522 122 1 4 . 1 1 5 5 ALA H H 5 8.203 8.203 7.540 0.663 25522 123 1 4 . 1 1 6 6 VAL N N 6 117.521 117.521 114.352 3.169 25522 124 1 4 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.700 0.195 25522 125 1 4 . 1 1 6 6 VAL CA C 6 65.163 65.163 65.037 0.126 25522 126 1 4 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.571 2.455 25522 127 1 4 . 1 1 6 6 VAL H H 6 7.745 7.745 7.676 0.069 25522 128 1 4 . 1 1 7 7 GLY N N 7 108.804 108.804 106.541 2.263 25522 129 1 4 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.524 1.203 25522 130 1 4 . 1 1 7 7 GLY H H 7 8.205 8.205 8.312 -0.107 25522 131 1 4 . 1 1 8 8 HIS N N 8 117.250 117.250 119.411 -2.161 25522 132 1 4 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522 133 1 4 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.925 -0.113 25522 134 1 4 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.980 -1.165 25522 135 1 4 . 1 1 8 8 HIS H H 8 8.010 8.010 8.466 -0.456 25522 136 1 4 . 1 1 9 9 LEU N N 9 121.323 121.323 118.495 2.828 25522 137 1 4 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.503 -0.186 25522 138 1 4 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.068 1.831 25522 139 1 4 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.117 -0.878 25522 140 1 4 . 1 1 9 9 LEU H H 9 8.099 8.099 8.042 0.057 25522 141 1 5 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.268 -0.459 25522 142 1 5 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.254 -0.491 25522 143 1 5 . 1 1 3 3 HIS N N 3 119.993 119.993 119.496 0.497 25522 144 1 5 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.667 -0.112 25522 145 1 5 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.770 2.042 25522 146 1 5 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.593 -0.359 25522 147 1 5 . 1 1 3 3 HIS H H 3 8.536 8.536 8.563 -0.027 25522 148 1 5 . 1 1 4 4 TRP N N 4 121.459 121.459 116.889 4.570 25522 149 1 5 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522 150 1 5 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.450 1.899 25522 151 1 5 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.343 0.742 25522 152 1 5 . 1 1 4 4 TRP H H 4 8.051 8.051 7.927 0.124 25522 153 1 5 . 1 1 5 5 ALA N N 5 124.148 124.148 122.854 1.294 25522 154 1 5 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.453 25522 155 1 5 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.715 -0.155 25522 156 1 5 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.521 1.915 25522 157 1 5 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522 158 1 5 . 1 1 6 6 VAL N N 6 117.521 117.521 114.991 2.530 25522 159 1 5 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.675 0.220 25522 160 1 5 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.800 0.363 25522 161 1 5 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522 162 1 5 . 1 1 6 6 VAL H H 6 7.745 7.745 7.612 0.133 25522 163 1 5 . 1 1 7 7 GLY N N 7 108.804 108.804 105.947 2.857 25522 164 1 5 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522 165 1 5 . 1 1 7 7 GLY H H 7 8.205 8.205 8.210 -0.005 25522 166 1 5 . 1 1 8 8 HIS N N 8 117.250 117.250 119.405 -2.155 25522 167 1 5 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522 168 1 5 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.931 -0.119 25522 169 1 5 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.994 -1.179 25522 170 1 5 . 1 1 8 8 HIS H H 8 8.010 8.010 8.471 -0.461 25522 171 1 5 . 1 1 9 9 LEU N N 9 121.323 121.323 118.710 2.613 25522 172 1 5 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522 173 1 5 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.190 1.709 25522 174 1 5 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.067 -0.828 25522 175 1 5 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522 176 1 6 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.896 -0.087 25522 177 1 6 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.313 0.450 25522 178 1 6 . 1 1 3 3 HIS N N 3 119.993 119.993 117.414 2.579 25522 179 1 6 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.518 0.037 25522 180 1 6 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.343 1.469 25522 181 1 6 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.091 -0.858 25522 182 1 6 . 1 1 3 3 HIS H H 3 8.536 8.536 8.461 0.075 25522 183 1 6 . 1 1 4 4 TRP N N 4 121.459 121.459 116.764 4.695 25522 184 1 6 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.675 -0.108 25522 185 1 6 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.541 1.809 25522 186 1 6 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.346 0.739 25522 187 1 6 . 1 1 4 4 TRP H H 4 8.051 8.051 7.966 0.085 25522 188 1 6 . 1 1 5 5 ALA N N 5 124.148 124.148 122.864 1.284 25522 189 1 6 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.773 0.444 25522 190 1 6 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.710 -0.150 25522 191 1 6 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.509 1.927 25522 192 1 6 . 1 1 5 5 ALA H H 5 8.203 8.203 7.519 0.684 25522 193 1 6 . 1 1 6 6 VAL N N 6 117.521 117.521 114.925 2.596 25522 194 1 6 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522 195 1 6 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.780 0.383 25522 196 1 6 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.127 1.899 25522 197 1 6 . 1 1 6 6 VAL H H 6 7.745 7.745 7.602 0.143 25522 198 1 6 . 1 1 7 7 GLY N N 7 108.804 108.804 105.985 2.819 25522 199 1 6 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522 200 1 6 . 1 1 7 7 GLY H H 7 8.205 8.205 8.209 -0.004 25522 201 1 6 . 1 1 8 8 HIS N N 8 117.250 117.250 119.409 -2.159 25522 202 1 6 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.624 -0.052 25522 203 1 6 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.896 -0.084 25522 204 1 6 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.976 -1.161 25522 205 1 6 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 206 1 6 . 1 1 9 9 LEU N N 9 121.323 121.323 118.727 2.596 25522 207 1 6 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.485 -0.168 25522 208 1 6 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.129 1.770 25522 209 1 6 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.999 -0.760 25522 210 1 6 . 1 1 9 9 LEU H H 9 8.099 8.099 8.068 0.031 25522 211 1 7 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.858 -0.049 25522 212 1 7 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.339 0.424 25522 213 1 7 . 1 1 3 3 HIS N N 3 119.993 119.993 117.487 2.506 25522 214 1 7 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.518 0.037 25522 215 1 7 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.371 1.441 25522 216 1 7 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.998 -0.764 25522 217 1 7 . 1 1 3 3 HIS H H 3 8.536 8.536 8.463 0.073 25522 218 1 7 . 1 1 4 4 TRP N N 4 121.459 121.459 116.796 4.663 25522 219 1 7 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.671 -0.104 25522 220 1 7 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.526 1.824 25522 221 1 7 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.328 0.757 25522 222 1 7 . 1 1 4 4 TRP H H 4 8.051 8.051 7.938 0.113 25522 223 1 7 . 1 1 5 5 ALA N N 5 124.148 124.148 122.860 1.288 25522 224 1 7 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522 225 1 7 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.712 -0.152 25522 226 1 7 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.516 1.920 25522 227 1 7 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522 228 1 7 . 1 1 6 6 VAL N N 6 117.521 117.521 114.974 2.547 25522 229 1 7 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522 230 1 7 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.790 0.373 25522 231 1 7 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522 232 1 7 . 1 1 6 6 VAL H H 6 7.745 7.745 7.610 0.135 25522 233 1 7 . 1 1 7 7 GLY N N 7 108.804 108.804 105.947 2.857 25522 234 1 7 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 235 1 7 . 1 1 7 7 GLY H H 7 8.205 8.205 8.210 -0.005 25522 236 1 7 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522 237 1 7 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522 238 1 7 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.928 -0.116 25522 239 1 7 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522 240 1 7 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522 241 1 7 . 1 1 9 9 LEU N N 9 121.323 121.323 118.525 2.798 25522 242 1 7 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.495 -0.178 25522 243 1 7 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.087 1.812 25522 244 1 7 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.114 -0.875 25522 245 1 7 . 1 1 9 9 LEU H H 9 8.099 8.099 8.045 0.054 25522 246 1 8 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.111 -0.302 25522 247 1 8 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.168 -0.405 25522 248 1 8 . 1 1 3 3 HIS N N 3 119.993 119.993 118.952 1.041 25522 249 1 8 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.579 -0.024 25522 250 1 8 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.756 2.056 25522 251 1 8 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.719 -0.485 25522 252 1 8 . 1 1 3 3 HIS H H 3 8.536 8.536 8.523 0.013 25522 253 1 8 . 1 1 4 4 TRP N N 4 121.459 121.459 116.847 4.612 25522 254 1 8 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522 255 1 8 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.488 1.862 25522 256 1 8 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.349 0.736 25522 257 1 8 . 1 1 4 4 TRP H H 4 8.051 8.051 7.934 0.117 25522 258 1 8 . 1 1 5 5 ALA N N 5 124.148 124.148 122.820 1.328 25522 259 1 8 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.797 0.420 25522 260 1 8 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.785 -0.225 25522 261 1 8 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.464 1.972 25522 262 1 8 . 1 1 5 5 ALA H H 5 8.203 8.203 7.540 0.663 25522 263 1 8 . 1 1 6 6 VAL N N 6 117.521 117.521 114.258 3.263 25522 264 1 8 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522 265 1 8 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.755 0.408 25522 266 1 8 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.723 2.303 25522 267 1 8 . 1 1 6 6 VAL H H 6 7.745 7.745 7.769 -0.024 25522 268 1 8 . 1 1 7 7 GLY N N 7 108.804 108.804 106.513 2.291 25522 269 1 8 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.523 1.204 25522 270 1 8 . 1 1 7 7 GLY H H 7 8.205 8.205 8.309 -0.104 25522 271 1 8 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522 272 1 8 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522 273 1 8 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.892 -0.080 25522 274 1 8 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.975 -1.160 25522 275 1 8 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 276 1 8 . 1 1 9 9 LEU N N 9 121.323 121.323 118.550 2.773 25522 277 1 8 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.492 -0.175 25522 278 1 8 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.066 1.833 25522 279 1 8 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.079 -0.840 25522 280 1 8 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522 281 1 9 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.339 -0.530 25522 282 1 9 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.324 -0.561 25522 283 1 9 . 1 1 3 3 HIS N N 3 119.993 119.993 118.969 1.024 25522 284 1 9 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.612 -0.057 25522 285 1 9 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.776 2.036 25522 286 1 9 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.740 -0.506 25522 287 1 9 . 1 1 3 3 HIS H H 3 8.536 8.536 8.550 -0.014 25522 288 1 9 . 1 1 4 4 TRP N N 4 121.459 121.459 116.862 4.597 25522 289 1 9 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.671 -0.104 25522 290 1 9 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.479 1.871 25522 291 1 9 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.345 0.740 25522 292 1 9 . 1 1 4 4 TRP H H 4 8.051 8.051 7.943 0.108 25522 293 1 9 . 1 1 5 5 ALA N N 5 124.148 124.148 122.873 1.275 25522 294 1 9 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.761 0.456 25522 295 1 9 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.703 -0.143 25522 296 1 9 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.524 1.912 25522 297 1 9 . 1 1 5 5 ALA H H 5 8.203 8.203 7.520 0.683 25522 298 1 9 . 1 1 6 6 VAL N N 6 117.521 117.521 114.902 2.619 25522 299 1 9 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522 300 1 9 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.770 0.393 25522 301 1 9 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522 302 1 9 . 1 1 6 6 VAL H H 6 7.745 7.745 7.604 0.141 25522 303 1 9 . 1 1 7 7 GLY N N 7 108.804 108.804 105.959 2.845 25522 304 1 9 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 305 1 9 . 1 1 7 7 GLY H H 7 8.205 8.205 8.218 -0.013 25522 306 1 9 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522 307 1 9 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.636 -0.064 25522 308 1 9 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.919 -0.107 25522 309 1 9 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.999 -1.184 25522 310 1 9 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 311 1 9 . 1 1 9 9 LEU N N 9 121.323 121.323 118.562 2.761 25522 312 1 9 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.484 -0.167 25522 313 1 9 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.968 1.931 25522 314 1 9 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.956 -0.717 25522 315 1 9 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522 316 1 10 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.220 -0.411 25522 317 1 10 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.941 -1.178 25522 318 1 10 . 1 1 3 3 HIS N N 3 119.993 119.993 119.325 0.668 25522 319 1 10 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.600 -0.045 25522 320 1 10 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.801 2.011 25522 321 1 10 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.694 -0.460 25522 322 1 10 . 1 1 3 3 HIS H H 3 8.536 8.536 8.536 -0.000 25522 323 1 10 . 1 1 4 4 TRP N N 4 121.459 121.459 116.862 4.597 25522 324 1 10 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.667 -0.100 25522 325 1 10 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.470 1.880 25522 326 1 10 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.351 0.734 25522 327 1 10 . 1 1 4 4 TRP H H 4 8.051 8.051 7.922 0.129 25522 328 1 10 . 1 1 5 5 ALA N N 5 124.148 124.148 122.859 1.289 25522 329 1 10 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.770 0.447 25522 330 1 10 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.711 -0.151 25522 331 1 10 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.522 1.914 25522 332 1 10 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522 333 1 10 . 1 1 6 6 VAL N N 6 117.521 117.521 114.964 2.557 25522 334 1 10 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522 335 1 10 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.787 0.376 25522 336 1 10 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522 337 1 10 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522 338 1 10 . 1 1 7 7 GLY N N 7 108.804 108.804 105.970 2.834 25522 339 1 10 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 340 1 10 . 1 1 7 7 GLY H H 7 8.205 8.205 8.208 -0.003 25522 341 1 10 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522 342 1 10 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522 343 1 10 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.911 -0.099 25522 344 1 10 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.984 -1.169 25522 345 1 10 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522 346 1 10 . 1 1 9 9 LEU N N 9 121.323 121.323 118.571 2.752 25522 347 1 10 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522 348 1 10 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.036 1.863 25522 349 1 10 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.010 -0.771 25522 350 1 10 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522 351 1 11 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.162 -0.353 25522 352 1 11 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.375 -0.612 25522 353 1 11 . 1 1 3 3 HIS N N 3 119.993 119.993 119.087 0.906 25522 354 1 11 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.586 -0.031 25522 355 1 11 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.834 1.978 25522 356 1 11 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.704 -0.470 25522 357 1 11 . 1 1 3 3 HIS H H 3 8.536 8.536 8.522 0.014 25522 358 1 11 . 1 1 4 4 TRP N N 4 121.459 121.459 116.853 4.606 25522 359 1 11 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.669 -0.102 25522 360 1 11 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.483 1.867 25522 361 1 11 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.337 0.748 25522 362 1 11 . 1 1 4 4 TRP H H 4 8.051 8.051 7.951 0.100 25522 363 1 11 . 1 1 5 5 ALA N N 5 124.148 124.148 122.860 1.288 25522 364 1 11 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.453 25522 365 1 11 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.710 -0.150 25522 366 1 11 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.516 1.920 25522 367 1 11 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522 368 1 11 . 1 1 6 6 VAL N N 6 117.521 117.521 114.978 2.543 25522 369 1 11 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522 370 1 11 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.791 0.372 25522 371 1 11 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522 372 1 11 . 1 1 6 6 VAL H H 6 7.745 7.745 7.610 0.135 25522 373 1 11 . 1 1 7 7 GLY N N 7 108.804 108.804 105.953 2.851 25522 374 1 11 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 375 1 11 . 1 1 7 7 GLY H H 7 8.205 8.205 8.213 -0.008 25522 376 1 11 . 1 1 8 8 HIS N N 8 117.250 117.250 119.401 -2.151 25522 377 1 11 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.634 -0.062 25522 378 1 11 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.925 -0.113 25522 379 1 11 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522 380 1 11 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 381 1 11 . 1 1 9 9 LEU N N 9 121.323 121.323 118.715 2.608 25522 382 1 11 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522 383 1 11 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.187 1.712 25522 384 1 11 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.061 -0.822 25522 385 1 11 . 1 1 9 9 LEU H H 9 8.099 8.099 8.068 0.031 25522 386 1 12 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.368 -0.559 25522 387 1 12 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.097 -0.334 25522 388 1 12 . 1 1 3 3 HIS N N 3 119.993 119.993 119.002 0.991 25522 389 1 12 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.629 -0.074 25522 390 1 12 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.759 2.053 25522 391 1 12 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.756 -0.522 25522 392 1 12 . 1 1 3 3 HIS H H 3 8.536 8.536 8.545 -0.009 25522 393 1 12 . 1 1 4 4 TRP N N 4 121.459 121.459 116.892 4.567 25522 394 1 12 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.665 -0.098 25522 395 1 12 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.465 1.885 25522 396 1 12 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.343 0.742 25522 397 1 12 . 1 1 4 4 TRP H H 4 8.051 8.051 7.942 0.109 25522 398 1 12 . 1 1 5 5 ALA N N 5 124.148 124.148 122.849 1.299 25522 399 1 12 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522 400 1 12 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.704 -0.144 25522 401 1 12 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.520 1.916 25522 402 1 12 . 1 1 5 5 ALA H H 5 8.203 8.203 7.522 0.681 25522 403 1 12 . 1 1 6 6 VAL N N 6 117.521 117.521 114.944 2.577 25522 404 1 12 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522 405 1 12 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.782 0.381 25522 406 1 12 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.131 1.895 25522 407 1 12 . 1 1 6 6 VAL H H 6 7.745 7.745 7.608 0.137 25522 408 1 12 . 1 1 7 7 GLY N N 7 108.804 108.804 105.979 2.825 25522 409 1 12 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522 410 1 12 . 1 1 7 7 GLY H H 7 8.205 8.205 8.212 -0.007 25522 411 1 12 . 1 1 8 8 HIS N N 8 117.250 117.250 119.408 -2.158 25522 412 1 12 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522 413 1 12 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.927 -0.115 25522 414 1 12 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.985 -1.170 25522 415 1 12 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 416 1 12 . 1 1 9 9 LEU N N 9 121.323 121.323 118.549 2.774 25522 417 1 12 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.486 -0.169 25522 418 1 12 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.009 1.890 25522 419 1 12 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.014 -0.775 25522 420 1 12 . 1 1 9 9 LEU H H 9 8.099 8.099 8.043 0.056 25522 421 1 13 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.297 -0.488 25522 422 1 13 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.175 -0.412 25522 423 1 13 . 1 1 3 3 HIS N N 3 119.993 119.993 118.870 1.123 25522 424 1 13 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.603 -0.048 25522 425 1 13 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.768 2.044 25522 426 1 13 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.745 -0.511 25522 427 1 13 . 1 1 3 3 HIS H H 3 8.536 8.536 8.548 -0.012 25522 428 1 13 . 1 1 4 4 TRP N N 4 121.459 121.459 116.837 4.622 25522 429 1 13 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.670 -0.103 25522 430 1 13 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.476 1.874 25522 431 1 13 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.344 0.741 25522 432 1 13 . 1 1 4 4 TRP H H 4 8.051 8.051 7.930 0.121 25522 433 1 13 . 1 1 5 5 ALA N N 5 124.148 124.148 122.863 1.285 25522 434 1 13 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.764 0.454 25522 435 1 13 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.717 -0.157 25522 436 1 13 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.521 1.915 25522 437 1 13 . 1 1 5 5 ALA H H 5 8.203 8.203 7.525 0.678 25522 438 1 13 . 1 1 6 6 VAL N N 6 117.521 117.521 114.967 2.554 25522 439 1 13 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.675 0.220 25522 440 1 13 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.790 0.373 25522 441 1 13 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.134 1.892 25522 442 1 13 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522 443 1 13 . 1 1 7 7 GLY N N 7 108.804 108.804 105.961 2.843 25522 444 1 13 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522 445 1 13 . 1 1 7 7 GLY H H 7 8.205 8.205 8.216 -0.011 25522 446 1 13 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522 447 1 13 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.632 -0.060 25522 448 1 13 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.932 -0.120 25522 449 1 13 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.993 -1.178 25522 450 1 13 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 451 1 13 . 1 1 9 9 LEU N N 9 121.323 121.323 118.704 2.619 25522 452 1 13 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522 453 1 13 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.179 1.720 25522 454 1 13 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.057 -0.818 25522 455 1 13 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522 456 1 14 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.325 -0.516 25522 457 1 14 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.197 -0.434 25522 458 1 14 . 1 1 3 3 HIS N N 3 119.993 119.993 118.965 1.028 25522 459 1 14 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.617 -0.062 25522 460 1 14 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.752 2.060 25522 461 1 14 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.744 -0.510 25522 462 1 14 . 1 1 3 3 HIS H H 3 8.536 8.536 8.547 -0.011 25522 463 1 14 . 1 1 4 4 TRP N N 4 121.459 121.459 116.854 4.605 25522 464 1 14 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.666 -0.099 25522 465 1 14 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.464 1.886 25522 466 1 14 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.354 0.731 25522 467 1 14 . 1 1 4 4 TRP H H 4 8.051 8.051 7.920 0.131 25522 468 1 14 . 1 1 5 5 ALA N N 5 124.148 124.148 122.851 1.297 25522 469 1 14 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.769 0.448 25522 470 1 14 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.698 -0.138 25522 471 1 14 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.527 1.909 25522 472 1 14 . 1 1 5 5 ALA H H 5 8.203 8.203 7.523 0.680 25522 473 1 14 . 1 1 6 6 VAL N N 6 117.521 117.521 114.924 2.597 25522 474 1 14 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522 475 1 14 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.775 0.388 25522 476 1 14 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.130 1.896 25522 477 1 14 . 1 1 6 6 VAL H H 6 7.745 7.745 7.606 0.139 25522 478 1 14 . 1 1 7 7 GLY N N 7 108.804 108.804 105.986 2.818 25522 479 1 14 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.774 0.953 25522 480 1 14 . 1 1 7 7 GLY H H 7 8.205 8.205 8.202 0.003 25522 481 1 14 . 1 1 8 8 HIS N N 8 117.250 117.250 119.404 -2.154 25522 482 1 14 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.626 -0.054 25522 483 1 14 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.905 -0.093 25522 484 1 14 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.980 -1.165 25522 485 1 14 . 1 1 8 8 HIS H H 8 8.010 8.010 8.456 -0.446 25522 486 1 14 . 1 1 9 9 LEU N N 9 121.323 121.323 118.520 2.803 25522 487 1 14 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.499 -0.182 25522 488 1 14 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.056 1.843 25522 489 1 14 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.097 -0.858 25522 490 1 14 . 1 1 9 9 LEU H H 9 8.099 8.099 8.044 0.055 25522 491 1 15 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.351 -0.542 25522 492 1 15 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.881 -0.118 25522 493 1 15 . 1 1 3 3 HIS N N 3 119.993 119.993 118.942 1.051 25522 494 1 15 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.627 -0.072 25522 495 1 15 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.827 1.985 25522 496 1 15 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.775 -0.541 25522 497 1 15 . 1 1 3 3 HIS H H 3 8.536 8.536 8.535 0.001 25522 498 1 15 . 1 1 4 4 TRP N N 4 121.459 121.459 116.840 4.619 25522 499 1 15 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522 500 1 15 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.462 1.888 25522 501 1 15 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.345 0.740 25522 502 1 15 . 1 1 4 4 TRP H H 4 8.051 8.051 7.910 0.141 25522 503 1 15 . 1 1 5 5 ALA N N 5 124.148 124.148 122.867 1.281 25522 504 1 15 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.762 0.455 25522 505 1 15 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.700 -0.140 25522 506 1 15 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.538 1.899 25522 507 1 15 . 1 1 5 5 ALA H H 5 8.203 8.203 7.521 0.682 25522 508 1 15 . 1 1 6 6 VAL N N 6 117.521 117.521 114.839 2.682 25522 509 1 15 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.673 0.222 25522 510 1 15 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.767 0.396 25522 511 1 15 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.135 1.891 25522 512 1 15 . 1 1 6 6 VAL H H 6 7.745 7.745 7.601 0.144 25522 513 1 15 . 1 1 7 7 GLY N N 7 108.804 108.804 105.923 2.881 25522 514 1 15 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.772 0.955 25522 515 1 15 . 1 1 7 7 GLY H H 7 8.205 8.205 8.215 -0.010 25522 516 1 15 . 1 1 8 8 HIS N N 8 117.250 117.250 119.402 -2.152 25522 517 1 15 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.636 -0.064 25522 518 1 15 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.940 -0.128 25522 519 1 15 . 1 1 8 8 HIS CB C 8 29.815 29.815 31.010 -1.195 25522 520 1 15 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522 521 1 15 . 1 1 9 9 LEU N N 9 121.323 121.323 118.562 2.761 25522 522 1 15 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.479 -0.162 25522 523 1 15 . 1 1 9 9 LEU CA C 9 56.899 56.899 54.939 1.960 25522 524 1 15 . 1 1 9 9 LEU CB C 9 43.239 43.239 43.887 -0.648 25522 525 1 15 . 1 1 9 9 LEU H H 9 8.099 8.099 8.055 0.044 25522 526 1 16 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.290 -0.481 25522 527 1 16 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.426 -0.663 25522 528 1 16 . 1 1 3 3 HIS N N 3 119.993 119.993 119.473 0.520 25522 529 1 16 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.667 -0.112 25522 530 1 16 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.818 1.994 25522 531 1 16 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.599 -0.365 25522 532 1 16 . 1 1 3 3 HIS H H 3 8.536 8.536 8.559 -0.023 25522 533 1 16 . 1 1 4 4 TRP N N 4 121.459 121.459 116.841 4.618 25522 534 1 16 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522 535 1 16 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.443 1.907 25522 536 1 16 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.368 0.717 25522 537 1 16 . 1 1 4 4 TRP H H 4 8.051 8.051 7.928 0.123 25522 538 1 16 . 1 1 5 5 ALA N N 5 124.148 124.148 122.863 1.285 25522 539 1 16 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.769 0.448 25522 540 1 16 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.720 -0.160 25522 541 1 16 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.518 1.918 25522 542 1 16 . 1 1 5 5 ALA H H 5 8.203 8.203 7.534 0.669 25522 543 1 16 . 1 1 6 6 VAL N N 6 117.521 117.521 114.988 2.533 25522 544 1 16 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.676 0.219 25522 545 1 16 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.795 0.368 25522 546 1 16 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.133 1.893 25522 547 1 16 . 1 1 6 6 VAL H H 6 7.745 7.745 7.611 0.134 25522 548 1 16 . 1 1 7 7 GLY N N 7 108.804 108.804 105.948 2.856 25522 549 1 16 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522 550 1 16 . 1 1 7 7 GLY H H 7 8.205 8.205 8.211 -0.006 25522 551 1 16 . 1 1 8 8 HIS N N 8 117.250 117.250 119.399 -2.149 25522 552 1 16 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.635 -0.063 25522 553 1 16 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.917 -0.105 25522 554 1 16 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.997 -1.182 25522 555 1 16 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522 556 1 16 . 1 1 9 9 LEU N N 9 121.323 121.323 118.726 2.597 25522 557 1 16 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522 558 1 16 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.200 1.699 25522 559 1 16 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.082 -0.843 25522 560 1 16 . 1 1 9 9 LEU H H 9 8.099 8.099 8.066 0.033 25522 561 1 17 . 1 1 2 2 ASN HA H 2 4.809 4.809 4.917 -0.108 25522 562 1 17 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.290 0.473 25522 563 1 17 . 1 1 3 3 HIS N N 3 119.993 119.993 117.443 2.550 25522 564 1 17 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.530 0.025 25522 565 1 17 . 1 1 3 3 HIS CA C 3 57.812 57.812 56.230 1.582 25522 566 1 17 . 1 1 3 3 HIS CB C 3 30.234 30.234 31.131 -0.897 25522 567 1 17 . 1 1 3 3 HIS H H 3 8.536 8.536 8.436 0.100 25522 568 1 17 . 1 1 4 4 TRP N N 4 121.459 121.459 116.832 4.627 25522 569 1 17 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522 570 1 17 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.518 1.832 25522 571 1 17 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.327 0.758 25522 572 1 17 . 1 1 4 4 TRP H H 4 8.051 8.051 7.929 0.122 25522 573 1 17 . 1 1 5 5 ALA N N 5 124.148 124.148 122.846 1.302 25522 574 1 17 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.777 0.440 25522 575 1 17 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.701 -0.141 25522 576 1 17 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.522 1.914 25522 577 1 17 . 1 1 5 5 ALA H H 5 8.203 8.203 7.515 0.688 25522 578 1 17 . 1 1 6 6 VAL N N 6 117.521 117.521 114.978 2.543 25522 579 1 17 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.672 0.223 25522 580 1 17 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.789 0.374 25522 581 1 17 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.129 1.897 25522 582 1 17 . 1 1 6 6 VAL H H 6 7.745 7.745 7.609 0.136 25522 583 1 17 . 1 1 7 7 GLY N N 7 108.804 108.804 105.962 2.842 25522 584 1 17 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.770 0.957 25522 585 1 17 . 1 1 7 7 GLY H H 7 8.205 8.205 8.199 0.006 25522 586 1 17 . 1 1 8 8 HIS N N 8 117.250 117.250 119.403 -2.153 25522 587 1 17 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.627 -0.055 25522 588 1 17 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.892 -0.080 25522 589 1 17 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.976 -1.161 25522 590 1 17 . 1 1 8 8 HIS H H 8 8.010 8.010 8.459 -0.449 25522 591 1 17 . 1 1 9 9 LEU N N 9 121.323 121.323 118.531 2.792 25522 592 1 17 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.493 -0.176 25522 593 1 17 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.105 1.794 25522 594 1 17 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.128 -0.889 25522 595 1 17 . 1 1 9 9 LEU H H 9 8.099 8.099 8.049 0.050 25522 596 1 18 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.289 -0.480 25522 597 1 18 . 1 1 2 2 ASN CB C 2 39.763 39.763 39.693 0.070 25522 598 1 18 . 1 1 3 3 HIS N N 3 119.993 119.993 118.742 1.251 25522 599 1 18 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.615 -0.060 25522 600 1 18 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.758 2.054 25522 601 1 18 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.802 -0.568 25522 602 1 18 . 1 1 3 3 HIS H H 3 8.536 8.536 8.539 -0.003 25522 603 1 18 . 1 1 4 4 TRP N N 4 121.459 121.459 116.842 4.617 25522 604 1 18 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.668 -0.101 25522 605 1 18 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.475 1.875 25522 606 1 18 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.351 0.734 25522 607 1 18 . 1 1 4 4 TRP H H 4 8.051 8.051 7.925 0.126 25522 608 1 18 . 1 1 5 5 ALA N N 5 124.148 124.148 122.827 1.321 25522 609 1 18 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.787 0.430 25522 610 1 18 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.788 -0.228 25522 611 1 18 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.467 1.969 25522 612 1 18 . 1 1 5 5 ALA H H 5 8.203 8.203 7.549 0.654 25522 613 1 18 . 1 1 6 6 VAL N N 6 117.521 117.521 114.401 3.120 25522 614 1 18 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.702 0.193 25522 615 1 18 . 1 1 6 6 VAL CA C 6 65.163 65.163 65.051 0.112 25522 616 1 18 . 1 1 6 6 VAL CB C 6 33.026 33.026 30.574 2.452 25522 617 1 18 . 1 1 6 6 VAL H H 6 7.745 7.745 7.681 0.064 25522 618 1 18 . 1 1 7 7 GLY N N 7 108.804 108.804 106.504 2.300 25522 619 1 18 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.522 1.205 25522 620 1 18 . 1 1 7 7 GLY H H 7 8.205 8.205 8.306 -0.101 25522 621 1 18 . 1 1 8 8 HIS N N 8 117.250 117.250 119.407 -2.157 25522 622 1 18 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.629 -0.057 25522 623 1 18 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.919 -0.107 25522 624 1 18 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.171 25522 625 1 18 . 1 1 8 8 HIS H H 8 8.010 8.010 8.469 -0.459 25522 626 1 18 . 1 1 9 9 LEU N N 9 121.323 121.323 118.543 2.780 25522 627 1 18 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522 628 1 18 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.036 1.863 25522 629 1 18 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.038 -0.799 25522 630 1 18 . 1 1 9 9 LEU H H 9 8.099 8.099 8.047 0.052 25522 631 1 19 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.178 -0.369 25522 632 1 19 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.603 -0.840 25522 633 1 19 . 1 1 3 3 HIS N N 3 119.993 119.993 119.355 0.638 25522 634 1 19 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.579 -0.024 25522 635 1 19 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.892 1.920 25522 636 1 19 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.632 -0.398 25522 637 1 19 . 1 1 3 3 HIS H H 3 8.536 8.536 8.539 -0.003 25522 638 1 19 . 1 1 4 4 TRP N N 4 121.459 121.459 116.265 5.194 25522 639 1 19 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.813 -0.246 25522 640 1 19 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.291 2.058 25522 641 1 19 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.816 0.269 25522 642 1 19 . 1 1 4 4 TRP H H 4 8.051 8.051 8.043 0.008 25522 643 1 19 . 1 1 5 5 ALA N N 5 124.148 124.148 122.880 1.268 25522 644 1 19 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.781 0.436 25522 645 1 19 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.712 -0.152 25522 646 1 19 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.525 1.911 25522 647 1 19 . 1 1 5 5 ALA H H 5 8.203 8.203 7.529 0.674 25522 648 1 19 . 1 1 6 6 VAL N N 6 117.521 117.521 114.897 2.624 25522 649 1 19 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.671 0.224 25522 650 1 19 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.766 0.397 25522 651 1 19 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.129 1.897 25522 652 1 19 . 1 1 6 6 VAL H H 6 7.745 7.745 7.600 0.145 25522 653 1 19 . 1 1 7 7 GLY N N 7 108.804 108.804 106.020 2.784 25522 654 1 19 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.771 0.956 25522 655 1 19 . 1 1 7 7 GLY H H 7 8.205 8.205 8.208 -0.003 25522 656 1 19 . 1 1 8 8 HIS N N 8 117.250 117.250 119.416 -2.166 25522 657 1 19 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.617 -0.045 25522 658 1 19 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.855 -0.042 25522 659 1 19 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.954 -1.139 25522 660 1 19 . 1 1 8 8 HIS H H 8 8.010 8.010 8.470 -0.460 25522 661 1 19 . 1 1 9 9 LEU N N 9 121.323 121.323 118.514 2.809 25522 662 1 19 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.504 -0.187 25522 663 1 19 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.026 1.873 25522 664 1 19 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.109 -0.871 25522 665 1 19 . 1 1 9 9 LEU H H 9 8.099 8.099 8.051 0.048 25522 666 1 20 . 1 1 2 2 ASN HA H 2 4.809 4.809 5.198 -0.389 25522 667 1 20 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.677 -0.914 25522 668 1 20 . 1 1 3 3 HIS N N 3 119.993 119.993 119.125 0.868 25522 669 1 20 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.596 -0.041 25522 670 1 20 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.797 2.015 25522 671 1 20 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.739 -0.505 25522 672 1 20 . 1 1 3 3 HIS H H 3 8.536 8.536 8.522 0.014 25522 673 1 20 . 1 1 4 4 TRP N N 4 121.459 121.459 116.838 4.621 25522 674 1 20 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.672 -0.105 25522 675 1 20 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.474 1.876 25522 676 1 20 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.373 0.712 25522 677 1 20 . 1 1 4 4 TRP H H 4 8.051 8.051 7.938 0.113 25522 678 1 20 . 1 1 5 5 ALA N N 5 124.148 124.148 122.870 1.278 25522 679 1 20 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.765 0.452 25522 680 1 20 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.715 -0.155 25522 681 1 20 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.517 1.919 25522 682 1 20 . 1 1 5 5 ALA H H 5 8.203 8.203 7.532 0.671 25522 683 1 20 . 1 1 6 6 VAL N N 6 117.521 117.521 114.946 2.575 25522 684 1 20 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.674 0.221 25522 685 1 20 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.781 0.382 25522 686 1 20 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.132 1.894 25522 687 1 20 . 1 1 6 6 VAL H H 6 7.745 7.745 7.606 0.139 25522 688 1 20 . 1 1 7 7 GLY N N 7 108.804 108.804 105.985 2.819 25522 689 1 20 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.773 0.954 25522 690 1 20 . 1 1 7 7 GLY H H 7 8.205 8.205 8.214 -0.009 25522 691 1 20 . 1 1 8 8 HIS N N 8 117.250 117.250 119.408 -2.158 25522 692 1 20 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.628 -0.056 25522 693 1 20 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.917 -0.105 25522 694 1 20 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.171 25522 695 1 20 . 1 1 8 8 HIS H H 8 8.010 8.010 8.468 -0.458 25522 696 1 20 . 1 1 9 9 LEU N N 9 121.323 121.323 118.540 2.783 25522 697 1 20 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.481 -0.164 25522 698 1 20 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.044 1.855 25522 699 1 20 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.017 -0.777 25522 700 1 20 . 1 1 9 9 LEU H H 9 8.099 8.099 8.050 0.049 25522 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 7 2.812 -2.028 2.104 25522 2 1 1 "Average Difference" HA 9 0.197 -0.005 0.209 25522 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25522 4 1 1 "Average Difference" CA 7 1.156 -0.859 0.835 25522 5 1 1 "Average Difference" CB 7 1.232 -0.319 1.285 25522 6 1 1 "Average Difference" HN 7 0.314 -0.065 0.332 25522 7 1 2 "Average Difference" N 7 2.975 -2.154 2.217 25522 8 1 2 "Average Difference" HA 9 0.209 0.017 0.221 25522 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25522 10 1 2 "Average Difference" CA 7 1.275 -0.954 0.914 25522 11 1 2 "Average Difference" CB 7 1.211 -0.244 1.281 25522 12 1 2 "Average Difference" HN 7 0.318 -0.072 0.334 25522 13 1 3 "Average Difference" N 7 2.730 -1.879 2.140 25522 14 1 3 "Average Difference" HA 9 0.272 0.074 0.278 25522 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25522 16 1 3 "Average Difference" CA 7 1.326 -0.980 0.964 25522 17 1 3 "Average Difference" CB 7 1.209 -0.217 1.285 25522 18 1 3 "Average Difference" HN 7 0.316 -0.070 0.333 25522 19 1 4 "Average Difference" N 7 2.689 -1.797 2.161 25522 20 1 4 "Average Difference" HA 9 0.229 0.043 0.238 25522 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25522 22 1 4 "Average Difference" CA 7 1.336 -0.962 1.002 25522 23 1 4 "Average Difference" CB 7 1.430 -0.207 1.528 25522 24 1 4 "Average Difference" HN 7 0.311 -0.046 0.332 25522 25 1 5 "Average Difference" N 7 2.641 -1.744 2.143 25522 26 1 5 "Average Difference" HA 9 0.251 0.059 0.258 25522 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25522 28 1 5 "Average Difference" CA 7 1.297 -0.956 0.947 25522 29 1 5 "Average Difference" CB 7 1.209 -0.242 1.280 25522 30 1 5 "Average Difference" HN 7 0.318 -0.068 0.336 25522 31 1 6 "Average Difference" N 7 2.839 -2.059 2.112 25522 32 1 6 "Average Difference" HA 9 0.196 0.001 0.208 25522 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25522 34 1 6 "Average Difference" CA 7 1.174 -0.879 0.841 25522 35 1 6 "Average Difference" CB 7 1.238 -0.320 1.292 25522 36 1 6 "Average Difference" HN 7 0.319 -0.080 0.334 25522 37 1 7 "Average Difference" N 7 2.848 -2.072 2.111 25522 38 1 7 "Average Difference" HA 9 0.197 -0.002 0.209 25522 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25522 40 1 7 "Average Difference" CA 7 1.182 -0.877 0.856 25522 41 1 7 "Average Difference" CB 7 1.240 -0.310 1.297 25522 42 1 7 "Average Difference" HN 7 0.319 -0.084 0.332 25522 43 1 8 "Average Difference" N 7 2.735 -1.879 2.146 25522 44 1 8 "Average Difference" HA 9 0.207 0.025 0.218 25522 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25522 46 1 8 "Average Difference" CA 7 1.349 -1.008 0.967 25522 47 1 8 "Average Difference" CB 7 1.319 -0.303 1.387 25522 48 1 8 "Average Difference" HN 7 0.311 -0.037 0.334 25522 49 1 9 "Average Difference" N 7 2.700 -1.853 2.121 25522 50 1 9 "Average Difference" HA 9 0.265 0.061 0.273 25522 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25522 52 1 9 "Average Difference" CA 7 1.335 -0.991 0.966 25522 53 1 9 "Average Difference" CB 7 1.212 -0.226 1.286 25522 54 1 9 "Average Difference" HN 7 0.319 -0.071 0.335 25522 55 1 10 "Average Difference" N 7 2.673 -1.792 2.143 25522 56 1 10 "Average Difference" HA 9 0.237 0.046 0.247 25522 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25522 58 1 10 "Average Difference" CA 7 1.317 -0.977 0.954 25522 59 1 10 "Average Difference" CB 7 1.273 -0.137 1.367 25522 60 1 10 "Average Difference" HN 7 0.319 -0.076 0.334 25522 61 1 11 "Average Difference" N 7 2.665 -1.807 2.116 25522 62 1 11 "Average Difference" HA 9 0.228 0.039 0.239 25522 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25522 64 1 11 "Average Difference" CA 7 1.277 -0.946 0.927 25522 65 1 11 "Average Difference" CB 7 1.225 -0.211 1.303 25522 66 1 11 "Average Difference" HN 7 0.317 -0.071 0.334 25522 67 1 12 "Average Difference" N 7 2.686 -1.839 2.114 25522 68 1 12 "Average Difference" HA 9 0.271 0.065 0.279 25522 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25522 70 1 12 "Average Difference" CA 7 1.333 -0.986 0.968 25522 71 1 12 "Average Difference" CB 7 1.205 -0.250 1.273 25522 72 1 12 "Average Difference" HN 7 0.318 -0.073 0.334 25522 73 1 13 "Average Difference" N 7 2.683 -1.841 2.108 25522 74 1 13 "Average Difference" HA 9 0.255 0.056 0.264 25522 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25522 76 1 13 "Average Difference" CA 7 1.295 -0.956 0.944 25522 77 1 13 "Average Difference" CB 7 1.212 -0.233 1.285 25522 78 1 13 "Average Difference" HN 7 0.317 -0.070 0.334 25522 79 1 14 "Average Difference" N 7 2.703 -1.856 2.122 25522 80 1 14 "Average Difference" HA 9 0.261 0.061 0.269 25522 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25522 82 1 14 "Average Difference" CA 7 1.325 -0.986 0.956 25522 83 1 14 "Average Difference" CB 7 1.214 -0.224 1.289 25522 84 1 14 "Average Difference" HN 7 0.316 -0.079 0.331 25522 85 1 15 "Average Difference" N 7 2.721 -1.875 2.130 25522 86 1 15 "Average Difference" HA 9 0.280 0.081 0.284 25522 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25522 88 1 15 "Average Difference" CA 7 1.334 -0.988 0.967 25522 89 1 15 "Average Difference" CB 7 1.188 -0.290 1.245 25522 90 1 15 "Average Difference" HN 7 0.320 -0.078 0.336 25522 91 1 16 "Average Difference" N 7 2.651 -1.751 2.149 25522 92 1 16 "Average Difference" HA 9 0.255 0.063 0.262 25522 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25522 94 1 16 "Average Difference" CA 7 1.287 -0.951 0.935 25522 95 1 16 "Average Difference" CB 7 1.222 -0.211 1.300 25522 96 1 16 "Average Difference" HN 7 0.314 -0.068 0.331 25522 97 1 17 "Average Difference" N 7 2.843 -2.072 2.103 25522 98 1 17 "Average Difference" HA 9 0.196 0.006 0.208 25522 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25522 100 1 17 "Average Difference" CA 7 1.205 -0.903 0.862 25522 101 1 17 "Average Difference" CB 7 1.254 -0.299 1.315 25522 102 1 17 "Average Difference" HN 7 0.321 -0.093 0.332 25522 103 1 18 "Average Difference" N 7 2.726 -1.890 2.122 25522 104 1 18 "Average Difference" HA 9 0.241 0.051 0.249 25522 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25522 106 1 18 "Average Difference" CA 7 1.349 -0.968 1.015 25522 107 1 18 "Average Difference" CB 7 1.350 -0.384 1.398 25522 108 1 18 "Average Difference" HN 7 0.310 -0.048 0.330 25522 109 1 19 "Average Difference" N 7 2.834 -1.879 2.291 25522 110 1 19 "Average Difference" HA 9 0.240 0.057 0.248 25522 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 25522 112 1 19 "Average Difference" CA 7 1.338 -1.001 0.958 25522 113 1 19 "Average Difference" CB 7 1.210 -0.119 1.300 25522 114 1 19 "Average Difference" HN 7 0.314 -0.058 0.333 25522 115 1 20 "Average Difference" N 7 2.692 -1.827 2.136 25522 116 1 20 "Average Difference" HA 9 0.234 0.043 0.244 25522 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 25522 118 1 20 "Average Difference" CA 7 1.315 -0.974 0.954 25522 119 1 20 "Average Difference" CB 7 1.244 -0.165 1.332 25522 120 1 20 "Average Difference" HN 7 0.315 -0.074 0.331 25522 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 25522 _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 ASN HA H 2 4.809 4.809 5.166 -0.357 25522 2 1 . 1 1 2 2 ASN CB C 2 39.763 39.763 40.093 -0.330 25522 3 1 . 1 1 3 3 HIS N N 3 119.993 119.993 118.697 1.296 25522 4 1 . 1 1 3 3 HIS HA H 3 4.555 4.555 4.589 -0.034 25522 5 1 . 1 1 3 3 HIS CA C 3 57.812 57.812 55.925 1.887 25522 6 1 . 1 1 3 3 HIS CB C 3 30.234 30.234 30.801 -0.567 25522 7 1 . 1 1 3 3 HIS H H 3 8.536 8.536 8.523 0.013 25522 8 1 . 1 1 4 4 TRP N N 4 121.459 121.459 116.783 4.676 25522 9 1 . 1 1 4 4 TRP HA H 4 4.567 4.567 4.684 -0.117 25522 10 1 . 1 1 4 4 TRP CA C 4 59.350 59.350 57.467 1.883 25522 11 1 . 1 1 4 4 TRP CB C 4 30.085 30.085 29.395 0.690 25522 12 1 . 1 1 4 4 TRP H H 4 8.051 8.051 7.948 0.103 25522 13 1 . 1 1 5 5 ALA N N 5 124.148 124.148 122.857 1.291 25522 14 1 . 1 1 5 5 ALA HA H 5 4.217 4.217 3.771 0.446 25522 15 1 . 1 1 5 5 ALA CA C 5 54.560 54.560 54.720 -0.160 25522 16 1 . 1 1 5 5 ALA CB C 5 19.436 19.436 17.512 1.924 25522 17 1 . 1 1 5 5 ALA H H 5 8.203 8.203 7.527 0.676 25522 18 1 . 1 1 6 6 VAL N N 6 117.521 117.521 114.847 2.674 25522 19 1 . 1 1 6 6 VAL HA H 6 3.895 3.895 3.676 0.219 25522 20 1 . 1 1 6 6 VAL CA C 6 65.163 65.163 64.807 0.356 25522 21 1 . 1 1 6 6 VAL CB C 6 33.026 33.026 31.055 1.971 25522 22 1 . 1 1 6 6 VAL H H 6 7.745 7.745 7.621 0.124 25522 23 1 . 1 1 7 7 GLY N N 7 108.804 108.804 106.052 2.752 25522 24 1 . 1 1 7 7 GLY CA C 7 46.727 46.727 45.734 0.993 25522 25 1 . 1 1 7 7 GLY H H 7 8.205 8.205 8.225 -0.020 25522 26 1 . 1 1 8 8 HIS N N 8 117.250 117.250 119.406 -2.156 25522 27 1 . 1 1 8 8 HIS HA H 8 4.572 4.572 4.629 -0.057 25522 28 1 . 1 1 8 8 HIS CA C 8 57.812 57.812 57.913 -0.101 25522 29 1 . 1 1 8 8 HIS CB C 8 29.815 29.815 30.986 -1.170 25522 30 1 . 1 1 8 8 HIS H H 8 8.010 8.010 8.467 -0.457 25522 31 1 . 1 1 9 9 LEU N N 9 121.323 121.323 118.594 2.729 25522 32 1 . 1 1 9 9 LEU HA H 9 4.317 4.317 4.488 -0.171 25522 33 1 . 1 1 9 9 LEU CA C 9 56.899 56.899 55.070 1.829 25522 34 1 . 1 1 9 9 LEU CB C 9 43.239 43.239 44.038 -0.799 25522 35 1 . 1 1 9 9 LEU H H 9 8.099 8.099 8.054 0.045 25522 stop_ save_