data_25521 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25521 _Entry.PDB_ID 2N0D 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 25521 _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 N N 2 118.324 118.324 118.497 -0.173 25521 2 1 1 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.138 -0.407 25521 3 1 1 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.804 0.829 25521 4 1 1 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.465 -0.881 25521 5 1 1 . 1 1 2 2 ASN H H 2 8.656 8.656 8.368 0.288 25521 6 1 1 . 1 1 3 3 HIS N N 3 119.429 119.429 121.131 -1.702 25521 7 1 1 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.458 0.183 25521 8 1 1 . 1 1 3 3 HIS CA C 3 56.454 56.454 57.472 -1.018 25521 9 1 1 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.053 -0.897 25521 10 1 1 . 1 1 3 3 HIS H H 3 8.631 8.631 8.733 -0.102 25521 11 1 1 . 1 1 4 4 TRP N N 4 121.628 121.628 119.745 1.883 25521 12 1 1 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.412 0.225 25521 13 1 1 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.392 2.068 25521 14 1 1 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.266 0.850 25521 15 1 1 . 1 1 4 4 TRP H H 4 8.180 8.180 8.213 -0.033 25521 16 1 1 . 1 1 5 5 ALA N N 5 124.735 124.735 119.358 5.377 25521 17 1 1 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.619 0.661 25521 18 1 1 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.194 1.444 25521 19 1 1 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.081 2.452 25521 20 1 1 . 1 1 5 5 ALA H H 5 8.185 8.185 8.037 0.148 25521 21 1 1 . 1 1 6 6 VAL N N 6 118.354 118.354 114.066 4.288 25521 22 1 1 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.146 -0.184 25521 23 1 1 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.759 1.328 25521 24 1 1 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.753 2.238 25521 25 1 1 . 1 1 6 6 VAL H H 6 7.883 7.883 7.788 0.095 25521 26 1 1 . 1 1 7 7 GLY N N 7 110.265 110.265 108.656 1.609 25521 27 1 1 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.082 0.982 25521 28 1 1 . 1 1 7 7 GLY H H 7 8.305 8.305 7.711 0.594 25521 29 1 1 . 1 1 8 8 HIS N N 8 117.542 117.542 117.832 -0.290 25521 30 1 1 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.657 -0.033 25521 31 1 1 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.997 0.457 25521 32 1 1 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.419 -0.971 25521 33 1 1 . 1 1 8 8 HIS H H 8 8.143 8.143 7.863 0.280 25521 34 1 1 . 1 1 9 9 LEU N N 9 122.248 122.248 121.611 0.637 25521 35 1 1 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.156 0.166 25521 36 1 1 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.690 -0.366 25521 37 1 1 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.753 0.210 25521 38 1 1 . 1 1 9 9 LEU H H 9 8.224 8.224 8.474 -0.250 25521 39 1 2 . 1 1 2 2 ASN N N 2 118.324 118.324 117.899 0.425 25521 40 1 2 . 1 1 2 2 ASN HA H 2 4.731 4.731 4.987 -0.256 25521 41 1 2 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.660 0.973 25521 42 1 2 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.976 -0.392 25521 43 1 2 . 1 1 2 2 ASN H H 2 8.656 8.656 8.502 0.154 25521 44 1 2 . 1 1 3 3 HIS N N 3 119.429 119.429 120.276 -0.847 25521 45 1 2 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.595 0.046 25521 46 1 2 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.491 -0.037 25521 47 1 2 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.104 -0.948 25521 48 1 2 . 1 1 3 3 HIS H H 3 8.631 8.631 8.835 -0.204 25521 49 1 2 . 1 1 4 4 TRP N N 4 121.628 121.628 120.140 1.488 25521 50 1 2 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.526 0.111 25521 51 1 2 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.486 1.974 25521 52 1 2 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.298 0.818 25521 53 1 2 . 1 1 4 4 TRP H H 4 8.180 8.180 8.294 -0.114 25521 54 1 2 . 1 1 5 5 ALA N N 5 124.735 124.735 119.264 5.471 25521 55 1 2 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.632 0.648 25521 56 1 2 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.236 1.402 25521 57 1 2 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.097 2.436 25521 58 1 2 . 1 1 5 5 ALA H H 5 8.185 8.185 8.066 0.119 25521 59 1 2 . 1 1 6 6 VAL N N 6 118.354 118.354 114.042 4.312 25521 60 1 2 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.156 -0.194 25521 61 1 2 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.789 1.298 25521 62 1 2 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.756 2.235 25521 63 1 2 . 1 1 6 6 VAL H H 6 7.883 7.883 7.815 0.068 25521 64 1 2 . 1 1 7 7 GLY N N 7 110.265 110.265 108.707 1.558 25521 65 1 2 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.088 0.976 25521 66 1 2 . 1 1 7 7 GLY H H 7 8.305 8.305 7.727 0.578 25521 67 1 2 . 1 1 8 8 HIS N N 8 117.542 117.542 117.862 -0.320 25521 68 1 2 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.665 -0.041 25521 69 1 2 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.975 0.479 25521 70 1 2 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.410 -0.962 25521 71 1 2 . 1 1 8 8 HIS H H 8 8.143 8.143 7.890 0.253 25521 72 1 2 . 1 1 9 9 LEU N N 9 122.248 122.248 121.739 0.509 25521 73 1 2 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.168 0.154 25521 74 1 2 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.607 -0.283 25521 75 1 2 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.725 0.238 25521 76 1 2 . 1 1 9 9 LEU H H 9 8.224 8.224 8.468 -0.244 25521 77 1 3 . 1 1 2 2 ASN N N 2 118.324 118.324 120.973 -2.649 25521 78 1 3 . 1 1 2 2 ASN HA H 2 4.731 4.731 4.941 -0.210 25521 79 1 3 . 1 1 2 2 ASN CA C 2 53.633 53.633 53.203 0.430 25521 80 1 3 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.057 -0.473 25521 81 1 3 . 1 1 2 2 ASN H H 2 8.656 8.656 8.582 0.073 25521 82 1 3 . 1 1 3 3 HIS N N 3 119.429 119.429 123.266 -3.837 25521 83 1 3 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.437 0.204 25521 84 1 3 . 1 1 3 3 HIS CA C 3 56.454 56.454 57.497 -1.043 25521 85 1 3 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.136 -0.980 25521 86 1 3 . 1 1 3 3 HIS H H 3 8.631 8.631 8.891 -0.260 25521 87 1 3 . 1 1 4 4 TRP N N 4 121.628 121.628 119.699 1.929 25521 88 1 3 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.546 0.091 25521 89 1 3 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.321 2.139 25521 90 1 3 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.370 0.746 25521 91 1 3 . 1 1 4 4 TRP H H 4 8.180 8.180 8.277 -0.097 25521 92 1 3 . 1 1 5 5 ALA N N 5 124.735 124.735 119.622 5.113 25521 93 1 3 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.634 0.646 25521 94 1 3 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.172 1.466 25521 95 1 3 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.112 2.421 25521 96 1 3 . 1 1 5 5 ALA H H 5 8.185 8.185 8.065 0.120 25521 97 1 3 . 1 1 6 6 VAL N N 6 118.354 118.354 114.153 4.201 25521 98 1 3 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.185 -0.223 25521 99 1 3 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.963 1.124 25521 100 1 3 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.900 2.091 25521 101 1 3 . 1 1 6 6 VAL H H 6 7.883 7.883 7.754 0.129 25521 102 1 3 . 1 1 7 7 GLY N N 7 110.265 110.265 108.719 1.546 25521 103 1 3 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.088 0.976 25521 104 1 3 . 1 1 7 7 GLY H H 7 8.305 8.305 7.721 0.584 25521 105 1 3 . 1 1 8 8 HIS N N 8 117.542 117.542 117.927 -0.385 25521 106 1 3 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.660 -0.036 25521 107 1 3 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.992 0.462 25521 108 1 3 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.448 -1.000 25521 109 1 3 . 1 1 8 8 HIS H H 8 8.143 8.143 7.856 0.287 25521 110 1 3 . 1 1 9 9 LEU N N 9 122.248 122.248 121.007 1.241 25521 111 1 3 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.174 0.148 25521 112 1 3 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.547 -0.223 25521 113 1 3 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.666 0.297 25521 114 1 3 . 1 1 9 9 LEU H H 9 8.224 8.224 8.455 -0.231 25521 115 1 4 . 1 1 2 2 ASN N N 2 118.324 118.324 116.744 1.580 25521 116 1 4 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.032 -0.301 25521 117 1 4 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.449 1.184 25521 118 1 4 . 1 1 2 2 ASN CB C 2 39.584 39.584 41.057 -1.473 25521 119 1 4 . 1 1 2 2 ASN H H 2 8.656 8.656 8.196 0.460 25521 120 1 4 . 1 1 3 3 HIS N N 3 119.429 119.429 118.601 0.828 25521 121 1 4 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.471 0.170 25521 122 1 4 . 1 1 3 3 HIS CA C 3 56.454 56.454 58.594 -2.140 25521 123 1 4 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.059 -0.903 25521 124 1 4 . 1 1 3 3 HIS H H 3 8.631 8.631 8.829 -0.198 25521 125 1 4 . 1 1 4 4 TRP N N 4 121.628 121.628 119.089 2.539 25521 126 1 4 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.549 0.088 25521 127 1 4 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.239 2.221 25521 128 1 4 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.317 0.799 25521 129 1 4 . 1 1 4 4 TRP H H 4 8.180 8.180 8.225 -0.045 25521 130 1 4 . 1 1 5 5 ALA N N 5 124.735 124.735 119.143 5.592 25521 131 1 4 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.590 0.690 25521 132 1 4 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.450 1.188 25521 133 1 4 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.021 2.511 25521 134 1 4 . 1 1 5 5 ALA H H 5 8.185 8.185 8.134 0.051 25521 135 1 4 . 1 1 6 6 VAL N N 6 118.354 118.354 114.150 4.204 25521 136 1 4 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.157 -0.195 25521 137 1 4 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.775 1.312 25521 138 1 4 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.756 2.235 25521 139 1 4 . 1 1 6 6 VAL H H 6 7.883 7.883 7.798 0.085 25521 140 1 4 . 1 1 7 7 GLY N N 7 110.265 110.265 108.716 1.549 25521 141 1 4 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.083 0.981 25521 142 1 4 . 1 1 7 7 GLY H H 7 8.305 8.305 7.720 0.585 25521 143 1 4 . 1 1 8 8 HIS N N 8 117.542 117.542 118.168 -0.626 25521 144 1 4 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.631 -0.007 25521 145 1 4 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.020 0.433 25521 146 1 4 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.529 -1.081 25521 147 1 4 . 1 1 8 8 HIS H H 8 8.143 8.143 7.762 0.381 25521 148 1 4 . 1 1 9 9 LEU N N 9 122.248 122.248 120.835 1.413 25521 149 1 4 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.155 0.167 25521 150 1 4 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.577 -0.252 25521 151 1 4 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.885 0.078 25521 152 1 4 . 1 1 9 9 LEU H H 9 8.224 8.224 8.342 -0.118 25521 153 1 5 . 1 1 2 2 ASN N N 2 118.324 118.324 118.128 0.196 25521 154 1 5 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.048 -0.317 25521 155 1 5 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.757 0.876 25521 156 1 5 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.783 -1.199 25521 157 1 5 . 1 1 2 2 ASN H H 2 8.656 8.656 8.563 0.093 25521 158 1 5 . 1 1 3 3 HIS N N 3 119.429 119.429 119.258 0.171 25521 159 1 5 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.765 -0.124 25521 160 1 5 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.113 0.341 25521 161 1 5 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.258 -1.102 25521 162 1 5 . 1 1 3 3 HIS H H 3 8.631 8.631 8.808 -0.177 25521 163 1 5 . 1 1 4 4 TRP N N 4 121.628 121.628 120.685 0.943 25521 164 1 5 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.556 0.081 25521 165 1 5 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.539 1.921 25521 166 1 5 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.288 0.828 25521 167 1 5 . 1 1 4 4 TRP H H 4 8.180 8.180 8.206 -0.026 25521 168 1 5 . 1 1 5 5 ALA N N 5 124.735 124.735 119.532 5.203 25521 169 1 5 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.635 0.645 25521 170 1 5 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.177 1.461 25521 171 1 5 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.122 2.411 25521 172 1 5 . 1 1 5 5 ALA H H 5 8.185 8.185 8.069 0.116 25521 173 1 5 . 1 1 6 6 VAL N N 6 118.354 118.354 114.051 4.303 25521 174 1 5 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.142 -0.180 25521 175 1 5 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.742 1.345 25521 176 1 5 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.727 2.264 25521 177 1 5 . 1 1 6 6 VAL H H 6 7.883 7.883 7.792 0.091 25521 178 1 5 . 1 1 7 7 GLY N N 7 110.265 110.265 108.656 1.609 25521 179 1 5 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.085 0.979 25521 180 1 5 . 1 1 7 7 GLY H H 7 8.305 8.305 7.712 0.593 25521 181 1 5 . 1 1 8 8 HIS N N 8 117.542 117.542 117.853 -0.311 25521 182 1 5 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.654 -0.030 25521 183 1 5 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.990 0.464 25521 184 1 5 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.407 -0.959 25521 185 1 5 . 1 1 8 8 HIS H H 8 8.143 8.143 7.849 0.294 25521 186 1 5 . 1 1 9 9 LEU N N 9 122.248 122.248 121.565 0.683 25521 187 1 5 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.145 0.177 25521 188 1 5 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.732 -0.408 25521 189 1 5 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.758 0.205 25521 190 1 5 . 1 1 9 9 LEU H H 9 8.224 8.224 8.483 -0.259 25521 191 1 6 . 1 1 2 2 ASN N N 2 118.324 118.324 119.524 -1.200 25521 192 1 6 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.005 -0.274 25521 193 1 6 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.763 0.870 25521 194 1 6 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.161 -0.577 25521 195 1 6 . 1 1 2 2 ASN H H 2 8.656 8.656 8.525 0.131 25521 196 1 6 . 1 1 3 3 HIS N N 3 119.429 119.429 119.071 0.358 25521 197 1 6 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.692 -0.051 25521 198 1 6 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.082 0.372 25521 199 1 6 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.611 -1.455 25521 200 1 6 . 1 1 3 3 HIS H H 3 8.631 8.631 8.833 -0.202 25521 201 1 6 . 1 1 4 4 TRP N N 4 121.628 121.628 121.642 -0.014 25521 202 1 6 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.549 0.088 25521 203 1 6 . 1 1 4 4 TRP CA C 4 58.460 58.460 55.984 2.476 25521 204 1 6 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.366 0.749 25521 205 1 6 . 1 1 4 4 TRP H H 4 8.180 8.180 8.034 0.146 25521 206 1 6 . 1 1 5 5 ALA N N 5 124.735 124.735 119.810 4.925 25521 207 1 6 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.643 0.637 25521 208 1 6 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.138 1.500 25521 209 1 6 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.148 2.385 25521 210 1 6 . 1 1 5 5 ALA H H 5 8.185 8.185 8.073 0.112 25521 211 1 6 . 1 1 6 6 VAL N N 6 118.354 118.354 114.168 4.186 25521 212 1 6 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.154 -0.192 25521 213 1 6 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.772 1.315 25521 214 1 6 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.766 2.225 25521 215 1 6 . 1 1 6 6 VAL H H 6 7.883 7.883 7.796 0.087 25521 216 1 6 . 1 1 7 7 GLY N N 7 110.265 110.265 108.698 1.567 25521 217 1 6 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.080 0.984 25521 218 1 6 . 1 1 7 7 GLY H H 7 8.305 8.305 7.721 0.584 25521 219 1 6 . 1 1 8 8 HIS N N 8 117.542 117.542 118.176 -0.634 25521 220 1 6 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.629 -0.005 25521 221 1 6 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.013 0.441 25521 222 1 6 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.505 -1.057 25521 223 1 6 . 1 1 8 8 HIS H H 8 8.143 8.143 7.750 0.393 25521 224 1 6 . 1 1 9 9 LEU N N 9 122.248 122.248 120.838 1.410 25521 225 1 6 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.145 0.177 25521 226 1 6 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.610 -0.286 25521 227 1 6 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.864 0.099 25521 228 1 6 . 1 1 9 9 LEU H H 9 8.224 8.224 8.346 -0.122 25521 229 1 7 . 1 1 2 2 ASN N N 2 118.324 118.324 120.400 -2.076 25521 230 1 7 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.094 -0.363 25521 231 1 7 . 1 1 2 2 ASN CA C 2 53.633 53.633 53.022 0.611 25521 232 1 7 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.459 0.126 25521 233 1 7 . 1 1 2 2 ASN H H 2 8.656 8.656 8.633 0.023 25521 234 1 7 . 1 1 3 3 HIS N N 3 119.429 119.429 121.553 -2.124 25521 235 1 7 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.336 0.305 25521 236 1 7 . 1 1 3 3 HIS CA C 3 56.454 56.454 57.320 -0.866 25521 237 1 7 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.065 -0.909 25521 238 1 7 . 1 1 3 3 HIS H H 3 8.631 8.631 9.002 -0.371 25521 239 1 7 . 1 1 4 4 TRP N N 4 121.628 121.628 119.801 1.827 25521 240 1 7 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.473 0.164 25521 241 1 7 . 1 1 4 4 TRP CA C 4 58.460 58.460 55.679 2.780 25521 242 1 7 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.504 0.612 25521 243 1 7 . 1 1 4 4 TRP H H 4 8.180 8.180 7.891 0.289 25521 244 1 7 . 1 1 5 5 ALA N N 5 124.735 124.735 119.524 5.211 25521 245 1 7 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.628 0.652 25521 246 1 7 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.182 1.456 25521 247 1 7 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.098 2.435 25521 248 1 7 . 1 1 5 5 ALA H H 5 8.185 8.185 8.053 0.132 25521 249 1 7 . 1 1 6 6 VAL N N 6 118.354 118.354 114.139 4.215 25521 250 1 7 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.166 -0.204 25521 251 1 7 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.782 1.306 25521 252 1 7 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.777 2.213 25521 253 1 7 . 1 1 6 6 VAL H H 6 7.883 7.883 7.800 0.083 25521 254 1 7 . 1 1 7 7 GLY N N 7 110.265 110.265 108.716 1.549 25521 255 1 7 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.086 0.978 25521 256 1 7 . 1 1 7 7 GLY H H 7 8.305 8.305 7.721 0.584 25521 257 1 7 . 1 1 8 8 HIS N N 8 117.542 117.542 118.182 -0.640 25521 258 1 7 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.630 -0.006 25521 259 1 7 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.018 0.436 25521 260 1 7 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.517 -1.069 25521 261 1 7 . 1 1 8 8 HIS H H 8 8.143 8.143 7.757 0.386 25521 262 1 7 . 1 1 9 9 LEU N N 9 122.248 122.248 120.832 1.416 25521 263 1 7 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.152 0.170 25521 264 1 7 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.581 -0.257 25521 265 1 7 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.876 0.088 25521 266 1 7 . 1 1 9 9 LEU H H 9 8.224 8.224 8.349 -0.125 25521 267 1 8 . 1 1 2 2 ASN N N 2 118.324 118.324 119.918 -1.594 25521 268 1 8 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.078 -0.347 25521 269 1 8 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.727 0.906 25521 270 1 8 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.831 -0.247 25521 271 1 8 . 1 1 2 2 ASN H H 2 8.656 8.656 8.156 0.499 25521 272 1 8 . 1 1 3 3 HIS N N 3 119.429 119.429 122.032 -2.603 25521 273 1 8 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.412 0.229 25521 274 1 8 . 1 1 3 3 HIS CA C 3 56.454 56.454 57.132 -0.678 25521 275 1 8 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.209 -1.053 25521 276 1 8 . 1 1 3 3 HIS H H 3 8.631 8.631 8.746 -0.115 25521 277 1 8 . 1 1 4 4 TRP N N 4 121.628 121.628 120.266 1.362 25521 278 1 8 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.594 0.043 25521 279 1 8 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.321 2.139 25521 280 1 8 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.339 0.777 25521 281 1 8 . 1 1 4 4 TRP H H 4 8.180 8.180 8.303 -0.123 25521 282 1 8 . 1 1 5 5 ALA N N 5 124.735 124.735 119.326 5.409 25521 283 1 8 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.633 0.647 25521 284 1 8 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.228 1.410 25521 285 1 8 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.072 2.461 25521 286 1 8 . 1 1 5 5 ALA H H 5 8.185 8.185 8.078 0.107 25521 287 1 8 . 1 1 6 6 VAL N N 6 118.354 118.354 114.133 4.221 25521 288 1 8 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.169 -0.207 25521 289 1 8 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.796 1.291 25521 290 1 8 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.798 2.193 25521 291 1 8 . 1 1 6 6 VAL H H 6 7.883 7.883 7.822 0.061 25521 292 1 8 . 1 1 7 7 GLY N N 7 110.265 110.265 108.680 1.585 25521 293 1 8 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.091 0.973 25521 294 1 8 . 1 1 7 7 GLY H H 7 8.305 8.305 7.729 0.576 25521 295 1 8 . 1 1 8 8 HIS N N 8 117.542 117.542 117.875 -0.333 25521 296 1 8 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.659 -0.035 25521 297 1 8 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.977 0.477 25521 298 1 8 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.374 -0.926 25521 299 1 8 . 1 1 8 8 HIS H H 8 8.143 8.143 7.862 0.281 25521 300 1 8 . 1 1 9 9 LEU N N 9 122.248 122.248 121.710 0.538 25521 301 1 8 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.143 0.179 25521 302 1 8 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.756 -0.432 25521 303 1 8 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.719 0.244 25521 304 1 8 . 1 1 9 9 LEU H H 9 8.224 8.224 8.490 -0.266 25521 305 1 9 . 1 1 2 2 ASN N N 2 118.324 118.324 118.541 -0.217 25521 306 1 9 . 1 1 2 2 ASN HA H 2 4.731 4.731 4.973 -0.242 25521 307 1 9 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.820 0.813 25521 308 1 9 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.203 -0.619 25521 309 1 9 . 1 1 2 2 ASN H H 2 8.656 8.656 8.084 0.572 25521 310 1 9 . 1 1 3 3 HIS N N 3 119.429 119.429 118.809 0.620 25521 311 1 9 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.389 0.252 25521 312 1 9 . 1 1 3 3 HIS CA C 3 56.454 56.454 58.125 -1.671 25521 313 1 9 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.084 -0.928 25521 314 1 9 . 1 1 3 3 HIS H H 3 8.631 8.631 8.623 0.008 25521 315 1 9 . 1 1 4 4 TRP N N 4 121.628 121.628 119.370 2.258 25521 316 1 9 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.535 0.102 25521 317 1 9 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.436 2.024 25521 318 1 9 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.368 0.748 25521 319 1 9 . 1 1 4 4 TRP H H 4 8.180 8.180 8.186 -0.006 25521 320 1 9 . 1 1 5 5 ALA N N 5 124.735 124.735 119.325 5.410 25521 321 1 9 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.629 0.651 25521 322 1 9 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.211 1.427 25521 323 1 9 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.081 2.452 25521 324 1 9 . 1 1 5 5 ALA H H 5 8.185 8.185 8.073 0.112 25521 325 1 9 . 1 1 6 6 VAL N N 6 118.354 118.354 114.227 4.127 25521 326 1 9 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.248 -0.286 25521 327 1 9 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.990 1.097 25521 328 1 9 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.782 2.209 25521 329 1 9 . 1 1 6 6 VAL H H 6 7.883 7.883 7.751 0.132 25521 330 1 9 . 1 1 7 7 GLY N N 7 110.265 110.265 108.664 1.601 25521 331 1 9 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.087 0.977 25521 332 1 9 . 1 1 7 7 GLY H H 7 8.305 8.305 7.709 0.596 25521 333 1 9 . 1 1 8 8 HIS N N 8 117.542 117.542 117.883 -0.341 25521 334 1 9 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.614 0.010 25521 335 1 9 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.168 0.286 25521 336 1 9 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.735 -1.287 25521 337 1 9 . 1 1 8 8 HIS H H 8 8.143 8.143 7.786 0.357 25521 338 1 9 . 1 1 9 9 LEU N N 9 122.248 122.248 121.070 1.178 25521 339 1 9 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.152 0.170 25521 340 1 9 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.620 -0.296 25521 341 1 9 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.602 0.361 25521 342 1 9 . 1 1 9 9 LEU H H 9 8.224 8.224 8.444 -0.220 25521 343 1 10 . 1 1 2 2 ASN N N 2 118.324 118.324 117.588 0.736 25521 344 1 10 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.054 -0.323 25521 345 1 10 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.293 1.340 25521 346 1 10 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.748 -1.164 25521 347 1 10 . 1 1 2 2 ASN H H 2 8.656 8.656 8.181 0.475 25521 348 1 10 . 1 1 3 3 HIS N N 3 119.429 119.429 118.588 0.841 25521 349 1 10 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.519 0.122 25521 350 1 10 . 1 1 3 3 HIS CA C 3 56.454 56.454 58.049 -1.595 25521 351 1 10 . 1 1 3 3 HIS CB C 3 29.156 29.156 29.983 -0.827 25521 352 1 10 . 1 1 3 3 HIS H H 3 8.631 8.631 8.855 -0.224 25521 353 1 10 . 1 1 4 4 TRP N N 4 121.628 121.628 119.830 1.798 25521 354 1 10 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.579 0.058 25521 355 1 10 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.385 2.075 25521 356 1 10 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.413 0.703 25521 357 1 10 . 1 1 4 4 TRP H H 4 8.180 8.180 8.299 -0.119 25521 358 1 10 . 1 1 5 5 ALA N N 5 124.735 124.735 119.528 5.207 25521 359 1 10 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.636 0.644 25521 360 1 10 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.185 1.453 25521 361 1 10 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.090 2.443 25521 362 1 10 . 1 1 5 5 ALA H H 5 8.185 8.185 8.073 0.112 25521 363 1 10 . 1 1 6 6 VAL N N 6 118.354 118.354 114.214 4.140 25521 364 1 10 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.173 -0.211 25521 365 1 10 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.790 1.297 25521 366 1 10 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.797 2.194 25521 367 1 10 . 1 1 6 6 VAL H H 6 7.883 7.883 7.817 0.066 25521 368 1 10 . 1 1 7 7 GLY N N 7 110.265 110.265 108.735 1.530 25521 369 1 10 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.087 0.977 25521 370 1 10 . 1 1 7 7 GLY H H 7 8.305 8.305 7.729 0.576 25521 371 1 10 . 1 1 8 8 HIS N N 8 117.542 117.542 118.175 -0.633 25521 372 1 10 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.633 -0.009 25521 373 1 10 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.009 0.445 25521 374 1 10 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.502 -1.054 25521 375 1 10 . 1 1 8 8 HIS H H 8 8.143 8.143 7.765 0.378 25521 376 1 10 . 1 1 9 9 LEU N N 9 122.248 122.248 120.912 1.336 25521 377 1 10 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.148 0.174 25521 378 1 10 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.650 -0.326 25521 379 1 10 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.862 0.101 25521 380 1 10 . 1 1 9 9 LEU H H 9 8.224 8.224 8.344 -0.120 25521 381 1 11 . 1 1 2 2 ASN N N 2 118.324 118.324 116.592 1.732 25521 382 1 11 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.387 -0.656 25521 383 1 11 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.570 1.063 25521 384 1 11 . 1 1 2 2 ASN CB C 2 39.584 39.584 41.205 -1.621 25521 385 1 11 . 1 1 2 2 ASN H H 2 8.656 8.656 8.981 -0.325 25521 386 1 11 . 1 1 3 3 HIS N N 3 119.429 119.429 116.546 2.883 25521 387 1 11 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.788 -0.147 25521 388 1 11 . 1 1 3 3 HIS CA C 3 56.454 56.454 55.980 0.474 25521 389 1 11 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.323 -1.167 25521 390 1 11 . 1 1 3 3 HIS H H 3 8.631 8.631 9.053 -0.422 25521 391 1 11 . 1 1 4 4 TRP N N 4 121.628 121.628 121.123 0.505 25521 392 1 11 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.748 -0.111 25521 393 1 11 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.409 2.051 25521 394 1 11 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.396 0.720 25521 395 1 11 . 1 1 4 4 TRP H H 4 8.180 8.180 8.430 -0.250 25521 396 1 11 . 1 1 5 5 ALA N N 5 124.735 124.735 119.627 5.108 25521 397 1 11 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.650 0.630 25521 398 1 11 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.205 1.433 25521 399 1 11 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.140 2.393 25521 400 1 11 . 1 1 5 5 ALA H H 5 8.185 8.185 8.098 0.087 25521 401 1 11 . 1 1 6 6 VAL N N 6 118.354 118.354 114.065 4.289 25521 402 1 11 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.173 -0.211 25521 403 1 11 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.771 1.316 25521 404 1 11 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.783 2.208 25521 405 1 11 . 1 1 6 6 VAL H H 6 7.883 7.883 7.845 0.038 25521 406 1 11 . 1 1 7 7 GLY N N 7 110.265 110.265 108.693 1.572 25521 407 1 11 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.103 0.960 25521 408 1 11 . 1 1 7 7 GLY H H 7 8.305 8.305 7.734 0.571 25521 409 1 11 . 1 1 8 8 HIS N N 8 117.542 117.542 117.855 -0.313 25521 410 1 11 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.662 -0.038 25521 411 1 11 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.984 0.470 25521 412 1 11 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.391 -0.943 25521 413 1 11 . 1 1 8 8 HIS H H 8 8.143 8.143 7.868 0.275 25521 414 1 11 . 1 1 9 9 LEU N N 9 122.248 122.248 121.738 0.510 25521 415 1 11 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.142 0.180 25521 416 1 11 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.778 -0.454 25521 417 1 11 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.693 0.270 25521 418 1 11 . 1 1 9 9 LEU H H 9 8.224 8.224 8.482 -0.258 25521 419 1 12 . 1 1 2 2 ASN N N 2 118.324 118.324 120.476 -2.152 25521 420 1 12 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.015 -0.284 25521 421 1 12 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.233 1.400 25521 422 1 12 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.013 0.571 25521 423 1 12 . 1 1 2 2 ASN H H 2 8.656 8.656 8.650 0.006 25521 424 1 12 . 1 1 3 3 HIS N N 3 119.429 119.429 120.156 -0.727 25521 425 1 12 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.300 0.341 25521 426 1 12 . 1 1 3 3 HIS CA C 3 56.454 56.454 57.261 -0.807 25521 427 1 12 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.029 -0.873 25521 428 1 12 . 1 1 3 3 HIS H H 3 8.631 8.631 9.043 -0.412 25521 429 1 12 . 1 1 4 4 TRP N N 4 121.628 121.628 119.683 1.945 25521 430 1 12 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.543 0.094 25521 431 1 12 . 1 1 4 4 TRP CA C 4 58.460 58.460 55.773 2.687 25521 432 1 12 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.568 0.548 25521 433 1 12 . 1 1 4 4 TRP H H 4 8.180 8.180 7.941 0.239 25521 434 1 12 . 1 1 5 5 ALA N N 5 124.735 124.735 119.457 5.278 25521 435 1 12 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.638 0.642 25521 436 1 12 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.204 1.434 25521 437 1 12 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.105 2.428 25521 438 1 12 . 1 1 5 5 ALA H H 5 8.185 8.185 8.076 0.109 25521 439 1 12 . 1 1 6 6 VAL N N 6 118.354 118.354 114.222 4.132 25521 440 1 12 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.241 -0.279 25521 441 1 12 . 1 1 6 6 VAL CA C 6 64.087 64.087 63.049 1.038 25521 442 1 12 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.863 2.128 25521 443 1 12 . 1 1 6 6 VAL H H 6 7.883 7.883 7.762 0.121 25521 444 1 12 . 1 1 7 7 GLY N N 7 110.265 110.265 108.689 1.576 25521 445 1 12 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.094 0.970 25521 446 1 12 . 1 1 7 7 GLY H H 7 8.305 8.305 7.724 0.581 25521 447 1 12 . 1 1 8 8 HIS N N 8 117.542 117.542 117.931 -0.389 25521 448 1 12 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.661 -0.037 25521 449 1 12 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.980 0.474 25521 450 1 12 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.383 -0.935 25521 451 1 12 . 1 1 8 8 HIS H H 8 8.143 8.143 7.854 0.289 25521 452 1 12 . 1 1 9 9 LEU N N 9 122.248 122.248 121.282 0.966 25521 453 1 12 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.155 0.167 25521 454 1 12 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.523 -0.199 25521 455 1 12 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.516 0.447 25521 456 1 12 . 1 1 9 9 LEU H H 9 8.224 8.224 8.407 -0.183 25521 457 1 13 . 1 1 2 2 ASN N N 2 118.324 118.324 118.732 -0.408 25521 458 1 13 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.076 -0.345 25521 459 1 13 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.745 0.888 25521 460 1 13 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.884 -0.300 25521 461 1 13 . 1 1 2 2 ASN H H 2 8.656 8.656 8.459 0.197 25521 462 1 13 . 1 1 3 3 HIS N N 3 119.429 119.429 118.766 0.663 25521 463 1 13 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.842 -0.201 25521 464 1 13 . 1 1 3 3 HIS CA C 3 56.454 56.454 55.995 0.459 25521 465 1 13 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.129 -0.973 25521 466 1 13 . 1 1 3 3 HIS H H 3 8.631 8.631 8.723 -0.092 25521 467 1 13 . 1 1 4 4 TRP N N 4 121.628 121.628 120.722 0.906 25521 468 1 13 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.569 0.068 25521 469 1 13 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.459 2.002 25521 470 1 13 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.310 0.806 25521 471 1 13 . 1 1 4 4 TRP H H 4 8.180 8.180 8.311 -0.131 25521 472 1 13 . 1 1 5 5 ALA N N 5 124.735 124.735 119.549 5.186 25521 473 1 13 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.637 0.643 25521 474 1 13 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.185 1.453 25521 475 1 13 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.122 2.411 25521 476 1 13 . 1 1 5 5 ALA H H 5 8.185 8.185 8.070 0.115 25521 477 1 13 . 1 1 6 6 VAL N N 6 118.354 118.354 114.105 4.249 25521 478 1 13 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.158 -0.196 25521 479 1 13 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.787 1.300 25521 480 1 13 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.758 2.233 25521 481 1 13 . 1 1 6 6 VAL H H 6 7.883 7.883 7.801 0.082 25521 482 1 13 . 1 1 7 7 GLY N N 7 110.265 110.265 108.705 1.560 25521 483 1 13 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.086 0.979 25521 484 1 13 . 1 1 7 7 GLY H H 7 8.305 8.305 7.722 0.583 25521 485 1 13 . 1 1 8 8 HIS N N 8 117.542 117.542 118.166 -0.624 25521 486 1 13 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.630 -0.006 25521 487 1 13 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.013 0.441 25521 488 1 13 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.513 -1.065 25521 489 1 13 . 1 1 8 8 HIS H H 8 8.143 8.143 7.758 0.385 25521 490 1 13 . 1 1 9 9 LEU N N 9 122.248 122.248 120.855 1.393 25521 491 1 13 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.148 0.174 25521 492 1 13 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.636 -0.312 25521 493 1 13 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.873 0.090 25521 494 1 13 . 1 1 9 9 LEU H H 9 8.224 8.224 8.342 -0.118 25521 495 1 14 . 1 1 2 2 ASN N N 2 118.324 118.324 118.402 -0.078 25521 496 1 14 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.004 -0.273 25521 497 1 14 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.815 0.818 25521 498 1 14 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.646 -1.062 25521 499 1 14 . 1 1 2 2 ASN H H 2 8.656 8.656 7.978 0.678 25521 500 1 14 . 1 1 3 3 HIS N N 3 119.429 119.429 119.749 -0.320 25521 501 1 14 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.558 0.083 25521 502 1 14 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.856 -0.402 25521 503 1 14 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.052 -0.896 25521 504 1 14 . 1 1 3 3 HIS H H 3 8.631 8.631 9.032 -0.401 25521 505 1 14 . 1 1 4 4 TRP N N 4 121.628 121.628 120.951 0.677 25521 506 1 14 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.518 0.119 25521 507 1 14 . 1 1 4 4 TRP CA C 4 58.460 58.460 55.816 2.644 25521 508 1 14 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.504 0.612 25521 509 1 14 . 1 1 4 4 TRP H H 4 8.180 8.180 7.923 0.257 25521 510 1 14 . 1 1 5 5 ALA N N 5 124.735 124.735 119.904 4.831 25521 511 1 14 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.637 0.643 25521 512 1 14 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.117 1.521 25521 513 1 14 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.138 2.395 25521 514 1 14 . 1 1 5 5 ALA H H 5 8.185 8.185 8.057 0.128 25521 515 1 14 . 1 1 6 6 VAL N N 6 118.354 118.354 114.266 4.088 25521 516 1 14 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.160 -0.198 25521 517 1 14 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.880 1.207 25521 518 1 14 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.738 2.253 25521 519 1 14 . 1 1 6 6 VAL H H 6 7.883 7.883 7.814 0.069 25521 520 1 14 . 1 1 7 7 GLY N N 7 110.265 110.265 108.691 1.574 25521 521 1 14 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.088 0.976 25521 522 1 14 . 1 1 7 7 GLY H H 7 8.305 8.305 7.720 0.585 25521 523 1 14 . 1 1 8 8 HIS N N 8 117.542 117.542 117.806 -0.264 25521 524 1 14 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.671 -0.047 25521 525 1 14 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.041 0.413 25521 526 1 14 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.582 -1.134 25521 527 1 14 . 1 1 8 8 HIS H H 8 8.143 8.143 7.899 0.244 25521 528 1 14 . 1 1 9 9 LEU N N 9 122.248 122.248 121.156 1.092 25521 529 1 14 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.236 0.086 25521 530 1 14 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.159 0.165 25521 531 1 14 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.903 0.060 25521 532 1 14 . 1 1 9 9 LEU H H 9 8.224 8.224 8.438 -0.214 25521 533 1 15 . 1 1 2 2 ASN N N 2 118.324 118.324 117.976 0.348 25521 534 1 15 . 1 1 2 2 ASN HA H 2 4.731 4.731 4.901 -0.170 25521 535 1 15 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.563 1.070 25521 536 1 15 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.851 -0.267 25521 537 1 15 . 1 1 2 2 ASN H H 2 8.656 8.656 8.231 0.425 25521 538 1 15 . 1 1 3 3 HIS N N 3 119.429 119.429 118.450 0.979 25521 539 1 15 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.708 -0.067 25521 540 1 15 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.157 0.297 25521 541 1 15 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.655 -1.499 25521 542 1 15 . 1 1 3 3 HIS H H 3 8.631 8.631 8.947 -0.316 25521 543 1 15 . 1 1 4 4 TRP N N 4 121.628 121.628 121.195 0.433 25521 544 1 15 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.644 -0.007 25521 545 1 15 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.458 2.002 25521 546 1 15 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.348 0.768 25521 547 1 15 . 1 1 4 4 TRP H H 4 8.180 8.180 8.164 0.016 25521 548 1 15 . 1 1 5 5 ALA N N 5 124.735 124.735 119.564 5.171 25521 549 1 15 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.658 0.622 25521 550 1 15 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.179 1.459 25521 551 1 15 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.128 2.405 25521 552 1 15 . 1 1 5 5 ALA H H 5 8.185 8.185 8.103 0.082 25521 553 1 15 . 1 1 6 6 VAL N N 6 118.354 118.354 114.238 4.116 25521 554 1 15 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.167 -0.205 25521 555 1 15 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.773 1.314 25521 556 1 15 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.791 2.200 25521 557 1 15 . 1 1 6 6 VAL H H 6 7.883 7.883 7.834 0.049 25521 558 1 15 . 1 1 7 7 GLY N N 7 110.265 110.265 108.743 1.522 25521 559 1 15 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.089 0.975 25521 560 1 15 . 1 1 7 7 GLY H H 7 8.305 8.305 7.736 0.569 25521 561 1 15 . 1 1 8 8 HIS N N 8 117.542 117.542 117.905 -0.363 25521 562 1 15 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.666 -0.042 25521 563 1 15 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.977 0.477 25521 564 1 15 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.405 -0.957 25521 565 1 15 . 1 1 8 8 HIS H H 8 8.143 8.143 7.881 0.262 25521 566 1 15 . 1 1 9 9 LEU N N 9 122.248 122.248 121.602 0.646 25521 567 1 15 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.167 0.155 25521 568 1 15 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.593 -0.269 25521 569 1 15 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.791 0.172 25521 570 1 15 . 1 1 9 9 LEU H H 9 8.224 8.224 8.494 -0.270 25521 571 1 16 . 1 1 2 2 ASN N N 2 118.324 118.324 118.903 -0.579 25521 572 1 16 . 1 1 2 2 ASN HA H 2 4.731 4.731 4.986 -0.255 25521 573 1 16 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.738 0.895 25521 574 1 16 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.180 -0.596 25521 575 1 16 . 1 1 2 2 ASN H H 2 8.656 8.656 8.527 0.129 25521 576 1 16 . 1 1 3 3 HIS N N 3 119.429 119.429 120.264 -0.835 25521 577 1 16 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.646 -0.005 25521 578 1 16 . 1 1 3 3 HIS CA C 3 56.454 56.454 55.991 0.463 25521 579 1 16 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.319 -1.163 25521 580 1 16 . 1 1 3 3 HIS H H 3 8.631 8.631 8.893 -0.262 25521 581 1 16 . 1 1 4 4 TRP N N 4 121.628 121.628 121.039 0.589 25521 582 1 16 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.598 0.039 25521 583 1 16 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.039 2.421 25521 584 1 16 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.452 0.664 25521 585 1 16 . 1 1 4 4 TRP H H 4 8.180 8.180 7.804 0.376 25521 586 1 16 . 1 1 5 5 ALA N N 5 124.735 124.735 119.487 5.248 25521 587 1 16 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.657 0.623 25521 588 1 16 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.191 1.447 25521 589 1 16 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.127 2.406 25521 590 1 16 . 1 1 5 5 ALA H H 5 8.185 8.185 8.103 0.082 25521 591 1 16 . 1 1 6 6 VAL N N 6 118.354 118.354 114.131 4.223 25521 592 1 16 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.161 -0.199 25521 593 1 16 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.761 1.326 25521 594 1 16 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.789 2.202 25521 595 1 16 . 1 1 6 6 VAL H H 6 7.883 7.883 7.833 0.050 25521 596 1 16 . 1 1 7 7 GLY N N 7 110.265 110.265 108.677 1.588 25521 597 1 16 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.096 0.968 25521 598 1 16 . 1 1 7 7 GLY H H 7 8.305 8.305 7.731 0.574 25521 599 1 16 . 1 1 8 8 HIS N N 8 117.542 117.542 118.140 -0.598 25521 600 1 16 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.635 -0.011 25521 601 1 16 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.073 0.381 25521 602 1 16 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.584 -1.136 25521 603 1 16 . 1 1 8 8 HIS H H 8 8.143 8.143 7.757 0.386 25521 604 1 16 . 1 1 9 9 LEU N N 9 122.248 122.248 120.708 1.540 25521 605 1 16 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.156 0.166 25521 606 1 16 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.605 -0.281 25521 607 1 16 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.897 0.066 25521 608 1 16 . 1 1 9 9 LEU H H 9 8.224 8.224 8.347 -0.123 25521 609 1 17 . 1 1 2 2 ASN N N 2 118.324 118.324 121.091 -2.767 25521 610 1 17 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.062 -0.331 25521 611 1 17 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.980 0.653 25521 612 1 17 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.349 0.235 25521 613 1 17 . 1 1 2 2 ASN H H 2 8.656 8.656 8.650 0.006 25521 614 1 17 . 1 1 3 3 HIS N N 3 119.429 119.429 121.939 -2.510 25521 615 1 17 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.462 0.179 25521 616 1 17 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.832 -0.378 25521 617 1 17 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.267 -1.111 25521 618 1 17 . 1 1 3 3 HIS H H 3 8.631 8.631 8.966 -0.335 25521 619 1 17 . 1 1 4 4 TRP N N 4 121.628 121.628 120.472 1.156 25521 620 1 17 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.599 0.038 25521 621 1 17 . 1 1 4 4 TRP CA C 4 58.460 58.460 55.961 2.499 25521 622 1 17 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.436 0.680 25521 623 1 17 . 1 1 4 4 TRP H H 4 8.180 8.180 7.945 0.235 25521 624 1 17 . 1 1 5 5 ALA N N 5 124.735 124.735 119.512 5.223 25521 625 1 17 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.655 0.625 25521 626 1 17 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.192 1.446 25521 627 1 17 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.125 2.408 25521 628 1 17 . 1 1 5 5 ALA H H 5 8.185 8.185 8.102 0.083 25521 629 1 17 . 1 1 6 6 VAL N N 6 118.354 118.354 114.204 4.150 25521 630 1 17 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.169 -0.207 25521 631 1 17 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.775 1.312 25521 632 1 17 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.794 2.196 25521 633 1 17 . 1 1 6 6 VAL H H 6 7.883 7.883 7.837 0.046 25521 634 1 17 . 1 1 7 7 GLY N N 7 110.265 110.265 108.747 1.518 25521 635 1 17 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.091 0.973 25521 636 1 17 . 1 1 7 7 GLY H H 7 8.305 8.305 7.739 0.566 25521 637 1 17 . 1 1 8 8 HIS N N 8 117.542 117.542 117.882 -0.340 25521 638 1 17 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.672 -0.048 25521 639 1 17 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.989 0.466 25521 640 1 17 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.424 -0.976 25521 641 1 17 . 1 1 8 8 HIS H H 8 8.143 8.143 7.899 0.244 25521 642 1 17 . 1 1 9 9 LEU N N 9 122.248 122.248 121.669 0.579 25521 643 1 17 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.182 0.140 25521 644 1 17 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.552 -0.228 25521 645 1 17 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.762 0.201 25521 646 1 17 . 1 1 9 9 LEU H H 9 8.224 8.224 8.470 -0.246 25521 647 1 18 . 1 1 2 2 ASN N N 2 118.324 118.324 118.215 0.109 25521 648 1 18 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.045 -0.314 25521 649 1 18 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.397 1.236 25521 650 1 18 . 1 1 2 2 ASN CB C 2 39.584 39.584 41.238 -1.654 25521 651 1 18 . 1 1 2 2 ASN H H 2 8.656 8.656 8.158 0.498 25521 652 1 18 . 1 1 3 3 HIS N N 3 119.429 119.429 119.135 0.294 25521 653 1 18 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.491 0.150 25521 654 1 18 . 1 1 3 3 HIS CA C 3 56.454 56.454 58.231 -1.777 25521 655 1 18 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.006 -0.850 25521 656 1 18 . 1 1 3 3 HIS H H 3 8.631 8.631 8.892 -0.261 25521 657 1 18 . 1 1 4 4 TRP N N 4 121.628 121.628 119.950 1.678 25521 658 1 18 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.477 0.160 25521 659 1 18 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.300 2.160 25521 660 1 18 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.281 0.835 25521 661 1 18 . 1 1 4 4 TRP H H 4 8.180 8.180 8.252 -0.072 25521 662 1 18 . 1 1 5 5 ALA N N 5 124.735 124.735 119.625 5.110 25521 663 1 18 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.624 0.656 25521 664 1 18 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.152 1.486 25521 665 1 18 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.107 2.426 25521 666 1 18 . 1 1 5 5 ALA H H 5 8.185 8.185 8.041 0.144 25521 667 1 18 . 1 1 6 6 VAL N N 6 118.354 118.354 114.082 4.272 25521 668 1 18 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.158 -0.196 25521 669 1 18 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.770 1.317 25521 670 1 18 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.779 2.212 25521 671 1 18 . 1 1 6 6 VAL H H 6 7.883 7.883 7.801 0.082 25521 672 1 18 . 1 1 7 7 GLY N N 7 110.265 110.265 108.653 1.612 25521 673 1 18 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.087 0.977 25521 674 1 18 . 1 1 7 7 GLY H H 7 8.305 8.305 7.717 0.588 25521 675 1 18 . 1 1 8 8 HIS N N 8 117.542 117.542 118.126 -0.584 25521 676 1 18 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.628 -0.004 25521 677 1 18 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.043 0.411 25521 678 1 18 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.531 -1.083 25521 679 1 18 . 1 1 8 8 HIS H H 8 8.143 8.143 7.750 0.393 25521 680 1 18 . 1 1 9 9 LEU N N 9 122.248 122.248 120.848 1.400 25521 681 1 18 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.140 0.182 25521 682 1 18 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.734 -0.410 25521 683 1 18 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.859 0.104 25521 684 1 18 . 1 1 9 9 LEU H H 9 8.224 8.224 8.333 -0.109 25521 685 1 19 . 1 1 2 2 ASN N N 2 118.324 118.324 118.679 -0.355 25521 686 1 19 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.024 -0.293 25521 687 1 19 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.437 1.196 25521 688 1 19 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.729 -1.145 25521 689 1 19 . 1 1 2 2 ASN H H 2 8.656 8.656 8.602 0.054 25521 690 1 19 . 1 1 3 3 HIS N N 3 119.429 119.429 118.309 1.120 25521 691 1 19 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.714 -0.073 25521 692 1 19 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.425 0.028 25521 693 1 19 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.335 -1.179 25521 694 1 19 . 1 1 3 3 HIS H H 3 8.631 8.631 9.128 -0.497 25521 695 1 19 . 1 1 4 4 TRP N N 4 121.628 121.628 122.016 -0.388 25521 696 1 19 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.742 -0.105 25521 697 1 19 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.037 2.423 25521 698 1 19 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.519 0.597 25521 699 1 19 . 1 1 4 4 TRP H H 4 8.180 8.180 8.040 0.140 25521 700 1 19 . 1 1 5 5 ALA N N 5 124.735 124.735 119.920 4.815 25521 701 1 19 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.663 0.617 25521 702 1 19 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.152 1.486 25521 703 1 19 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.168 2.365 25521 704 1 19 . 1 1 5 5 ALA H H 5 8.185 8.185 8.117 0.068 25521 705 1 19 . 1 1 6 6 VAL N N 6 118.354 118.354 114.140 4.214 25521 706 1 19 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.186 -0.224 25521 707 1 19 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.967 1.120 25521 708 1 19 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.940 2.051 25521 709 1 19 . 1 1 6 6 VAL H H 6 7.883 7.883 7.795 0.088 25521 710 1 19 . 1 1 7 7 GLY N N 7 110.265 110.265 108.742 1.523 25521 711 1 19 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.100 0.964 25521 712 1 19 . 1 1 7 7 GLY H H 7 8.305 8.305 7.738 0.567 25521 713 1 19 . 1 1 8 8 HIS N N 8 117.542 117.542 117.872 -0.330 25521 714 1 19 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.670 -0.046 25521 715 1 19 . 1 1 8 8 HIS CA C 8 56.454 56.454 55.982 0.472 25521 716 1 19 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.420 -0.972 25521 717 1 19 . 1 1 8 8 HIS H H 8 8.143 8.143 7.891 0.252 25521 718 1 19 . 1 1 9 9 LEU N N 9 122.248 122.248 121.423 0.825 25521 719 1 19 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.182 0.140 25521 720 1 19 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.533 -0.209 25521 721 1 19 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.585 0.378 25521 722 1 19 . 1 1 9 9 LEU H H 9 8.224 8.224 8.397 -0.173 25521 723 1 20 . 1 1 2 2 ASN N N 2 118.324 118.324 119.414 -1.090 25521 724 1 20 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.009 -0.278 25521 725 1 20 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.548 1.085 25521 726 1 20 . 1 1 2 2 ASN CB C 2 39.584 39.584 39.423 0.161 25521 727 1 20 . 1 1 2 2 ASN H H 2 8.656 8.656 8.415 0.241 25521 728 1 20 . 1 1 3 3 HIS N N 3 119.429 119.429 120.271 -0.842 25521 729 1 20 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.633 0.008 25521 730 1 20 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.474 -0.020 25521 731 1 20 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.115 -0.959 25521 732 1 20 . 1 1 3 3 HIS H H 3 8.631 8.631 8.850 -0.219 25521 733 1 20 . 1 1 4 4 TRP N N 4 121.628 121.628 120.144 1.484 25521 734 1 20 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.589 0.048 25521 735 1 20 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.325 2.135 25521 736 1 20 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.368 0.748 25521 737 1 20 . 1 1 4 4 TRP H H 4 8.180 8.180 8.308 -0.128 25521 738 1 20 . 1 1 5 5 ALA N N 5 124.735 124.735 119.625 5.110 25521 739 1 20 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.638 0.642 25521 740 1 20 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.177 1.461 25521 741 1 20 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.126 2.407 25521 742 1 20 . 1 1 5 5 ALA H H 5 8.185 8.185 8.072 0.113 25521 743 1 20 . 1 1 6 6 VAL N N 6 118.354 118.354 114.092 4.262 25521 744 1 20 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.163 -0.201 25521 745 1 20 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.784 1.303 25521 746 1 20 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.761 2.230 25521 747 1 20 . 1 1 6 6 VAL H H 6 7.883 7.883 7.819 0.064 25521 748 1 20 . 1 1 7 7 GLY N N 7 110.265 110.265 108.707 1.558 25521 749 1 20 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.093 0.971 25521 750 1 20 . 1 1 7 7 GLY H H 7 8.305 8.305 7.728 0.577 25521 751 1 20 . 1 1 8 8 HIS N N 8 117.542 117.542 118.177 -0.635 25521 752 1 20 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.632 -0.008 25521 753 1 20 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.019 0.435 25521 754 1 20 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.516 -1.068 25521 755 1 20 . 1 1 8 8 HIS H H 8 8.143 8.143 7.757 0.386 25521 756 1 20 . 1 1 9 9 LEU N N 9 122.248 122.248 120.849 1.399 25521 757 1 20 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.145 0.177 25521 758 1 20 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.646 -0.322 25521 759 1 20 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.865 0.098 25521 760 1 20 . 1 1 9 9 LEU H H 9 8.224 8.224 8.348 -0.124 25521 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 8 2.666 -1.454 2.389 25521 2 1 1 "Average Difference" HA 9 0.290 -0.053 0.303 25521 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25521 4 1 1 "Average Difference" CA 8 1.181 -0.715 1.004 25521 5 1 1 "Average Difference" CB 7 1.430 -0.429 1.473 25521 6 1 1 "Average Difference" HN 8 0.278 -0.127 0.264 25521 7 1 2 "Average Difference" N 8 2.608 -1.574 2.223 25521 8 1 2 "Average Difference" HA 9 0.253 -0.035 0.265 25521 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25521 10 1 2 "Average Difference" CA 8 1.104 -0.848 0.757 25521 11 1 2 "Average Difference" CB 7 1.396 -0.489 1.412 25521 12 1 2 "Average Difference" HN 8 0.263 -0.076 0.269 25521 13 1 3 "Average Difference" N 8 3.028 -0.895 3.092 25521 14 1 3 "Average Difference" HA 9 0.257 -0.053 0.267 25521 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25521 16 1 3 "Average Difference" CA 8 1.144 -0.666 0.994 25521 17 1 3 "Average Difference" CB 7 1.366 -0.443 1.396 25521 18 1 3 "Average Difference" HN 8 0.272 -0.076 0.279 25521 19 1 4 "Average Difference" N 8 2.814 -2.135 1.960 25521 20 1 4 "Average Difference" HA 9 0.275 -0.053 0.286 25521 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25521 22 1 4 "Average Difference" CA 8 1.381 -0.616 1.322 25521 23 1 4 "Average Difference" CB 7 1.517 -0.310 1.604 25521 24 1 4 "Average Difference" HN 8 0.309 -0.150 0.289 25521 25 1 5 "Average Difference" N 8 2.492 -1.600 2.043 25521 26 1 5 "Average Difference" HA 9 0.261 -0.014 0.276 25521 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25521 28 1 5 "Average Difference" CA 8 1.110 -0.873 0.734 25521 29 1 5 "Average Difference" CB 7 1.476 -0.350 1.548 25521 30 1 5 "Average Difference" HN 8 0.266 -0.091 0.268 25521 31 1 6 "Average Difference" N 8 2.454 -1.325 2.209 25521 32 1 6 "Average Difference" HA 9 0.251 -0.027 0.265 25521 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25521 34 1 6 "Average Difference" CA 8 1.237 -0.959 0.836 25521 35 1 6 "Average Difference" CB 7 1.453 -0.339 1.526 25521 36 1 6 "Average Difference" HN 8 0.276 -0.141 0.254 25521 37 1 7 "Average Difference" N 8 2.781 -1.172 2.697 25521 38 1 7 "Average Difference" HA 9 0.290 -0.064 0.300 25521 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25521 40 1 7 "Average Difference" CA 8 1.318 -0.805 1.115 25521 41 1 7 "Average Difference" CB 7 1.373 -0.499 1.381 25521 42 1 7 "Average Difference" HN 8 0.307 -0.125 0.299 25521 43 1 8 "Average Difference" N 8 2.765 -1.073 2.724 25521 44 1 8 "Average Difference" HA 9 0.275 -0.040 0.289 25521 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25521 46 1 8 "Average Difference" CA 8 1.166 -0.761 0.944 25521 47 1 8 "Average Difference" CB 7 1.392 -0.493 1.406 25521 48 1 8 "Average Difference" HN 8 0.311 -0.128 0.303 25521 49 1 9 "Average Difference" N 8 2.643 -1.829 2.040 25521 50 1 9 "Average Difference" HA 9 0.274 -0.059 0.284 25521 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25521 52 1 9 "Average Difference" CA 8 1.220 -0.582 1.147 25521 53 1 9 "Average Difference" CB 7 1.438 -0.419 1.486 25521 54 1 9 "Average Difference" HN 8 0.333 -0.194 0.290 25521 55 1 10 "Average Difference" N 8 2.580 -1.869 1.901 25521 56 1 10 "Average Difference" HA 9 0.263 -0.034 0.277 25521 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25521 58 1 10 "Average Difference" CA 8 1.309 -0.708 1.176 25521 59 1 10 "Average Difference" CB 7 1.436 -0.342 1.506 25521 60 1 10 "Average Difference" HN 8 0.315 -0.143 0.301 25521 61 1 11 "Average Difference" N 8 2.713 -2.036 1.917 25521 62 1 11 "Average Difference" HA 9 0.325 0.057 0.340 25521 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25521 64 1 11 "Average Difference" CA 8 1.156 -0.914 0.757 25521 65 1 11 "Average Difference" CB 7 1.515 -0.266 1.611 25521 66 1 11 "Average Difference" HN 8 0.321 0.035 0.341 25521 67 1 12 "Average Difference" N 8 2.680 -1.329 2.488 25521 68 1 12 "Average Difference" HA 9 0.286 -0.055 0.298 25521 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25521 70 1 12 "Average Difference" CA 8 1.331 -0.875 1.072 25521 71 1 12 "Average Difference" CB 7 1.357 -0.616 1.306 25521 72 1 12 "Average Difference" HN 8 0.297 -0.094 0.302 25521 73 1 13 "Average Difference" N 8 2.528 -1.616 2.079 25521 74 1 13 "Average Difference" HA 9 0.270 0.000 0.286 25521 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25521 76 1 13 "Average Difference" CA 8 1.121 -0.901 0.713 25521 77 1 13 "Average Difference" CB 7 1.395 -0.458 1.424 25521 78 1 13 "Average Difference" HN 8 0.271 -0.128 0.255 25521 79 1 14 "Average Difference" N 8 2.355 -1.450 1.983 25521 80 1 14 "Average Difference" HA 9 0.251 -0.030 0.265 25521 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25521 82 1 14 "Average Difference" CA 8 1.262 -0.918 0.926 25521 83 1 14 "Average Difference" CB 7 1.435 -0.319 1.511 25521 84 1 14 "Average Difference" HN 8 0.380 -0.168 0.364 25521 85 1 15 "Average Difference" N 8 2.445 -1.607 1.970 25521 86 1 15 "Average Difference" HA 9 0.236 -0.014 0.250 25521 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25521 88 1 15 "Average Difference" CA 8 1.137 -0.915 0.721 25521 89 1 15 "Average Difference" CB 7 1.438 -0.403 1.491 25521 90 1 15 "Average Difference" HN 8 0.307 -0.102 0.310 25521 91 1 16 "Average Difference" N 8 2.550 -1.397 2.280 25521 92 1 16 "Average Difference" HA 9 0.244 -0.023 0.257 25521 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25521 94 1 16 "Average Difference" CA 8 1.219 -0.953 0.813 25521 95 1 16 "Average Difference" CB 7 1.418 -0.349 1.485 25521 96 1 16 "Average Difference" HN 8 0.302 -0.152 0.279 25521 97 1 17 "Average Difference" N 8 2.796 -0.876 2.839 25521 98 1 17 "Average Difference" HA 9 0.261 -0.026 0.275 25521 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25521 100 1 17 "Average Difference" CA 8 1.217 -0.843 0.938 25521 101 1 17 "Average Difference" CB 7 1.382 -0.519 1.383 25521 102 1 17 "Average Difference" HN 8 0.278 -0.075 0.286 25521 103 1 18 "Average Difference" N 8 2.554 -1.736 2.002 25521 104 1 18 "Average Difference" HA 9 0.270 -0.055 0.281 25521 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 25521 106 1 18 "Average Difference" CA 8 1.350 -0.675 1.250 25521 107 1 18 "Average Difference" CB 7 1.518 -0.284 1.610 25521 108 1 18 "Average Difference" HN 8 0.328 -0.158 0.307 25521 109 1 19 "Average Difference" N 8 2.387 -1.428 2.045 25521 110 1 19 "Average Difference" HA 9 0.251 0.016 0.266 25521 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 25521 112 1 19 "Average Difference" CA 8 1.223 -0.935 0.842 25521 113 1 19 "Average Difference" CB 7 1.411 -0.299 1.490 25521 114 1 19 "Average Difference" HN 8 0.295 -0.062 0.308 25521 115 1 20 "Average Difference" N 8 2.578 -1.406 2.310 25521 116 1 20 "Average Difference" HA 9 0.253 -0.026 0.267 25521 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 25521 118 1 20 "Average Difference" CA 8 1.162 -0.881 0.810 25521 119 1 20 "Average Difference" CB 7 1.385 -0.517 1.388 25521 120 1 20 "Average Difference" HN 8 0.282 -0.114 0.276 25521 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 25521 _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 N N 2 118.324 118.324 118.835 -0.511 25521 2 1 . 1 1 2 2 ASN HA H 2 4.731 4.731 5.043 -0.312 25521 3 1 . 1 1 2 2 ASN CA C 2 53.633 53.633 52.676 0.957 25521 4 1 . 1 1 2 2 ASN CB C 2 39.584 39.584 40.213 -0.629 25521 5 1 . 1 1 2 2 ASN H H 2 8.656 8.656 8.422 0.234 25521 6 1 . 1 1 3 3 HIS N N 3 119.429 119.429 119.809 -0.379 25521 7 1 . 1 1 3 3 HIS HA H 3 4.641 4.641 4.561 0.080 25521 8 1 . 1 1 3 3 HIS CA C 3 56.454 56.454 56.954 -0.500 25521 9 1 . 1 1 3 3 HIS CB C 3 29.156 29.156 30.190 -1.034 25521 10 1 . 1 1 3 3 HIS H H 3 8.631 8.631 8.884 -0.253 25521 11 1 . 1 1 4 4 TRP N N 4 121.628 121.628 120.378 1.250 25521 12 1 . 1 1 4 4 TRP HA H 4 4.637 4.637 4.567 0.070 25521 13 1 . 1 1 4 4 TRP CA C 4 58.460 58.460 56.218 2.242 25521 14 1 . 1 1 4 4 TRP CB C 4 30.116 30.116 29.386 0.730 25521 15 1 . 1 1 4 4 TRP H H 4 8.180 8.180 8.152 0.028 25521 16 1 . 1 1 5 5 ALA N N 5 124.735 124.735 119.535 5.200 25521 17 1 . 1 1 5 5 ALA HA H 5 4.280 4.280 3.637 0.643 25521 18 1 . 1 1 5 5 ALA CA C 5 53.638 53.638 52.196 1.442 25521 19 1 . 1 1 5 5 ALA CB C 5 19.533 19.533 17.110 2.423 25521 20 1 . 1 1 5 5 ALA H H 5 8.185 8.185 8.078 0.107 25521 21 1 . 1 1 6 6 VAL N N 6 118.354 118.354 114.144 4.210 25521 22 1 . 1 1 6 6 VAL HA H 6 3.962 3.962 4.172 -0.210 25521 23 1 . 1 1 6 6 VAL CA C 6 64.087 64.087 62.824 1.263 25521 24 1 . 1 1 6 6 VAL CB C 6 32.991 32.991 30.790 2.200 25521 25 1 . 1 1 6 6 VAL H H 6 7.883 7.883 7.804 0.079 25521 26 1 . 1 1 7 7 GLY N N 7 110.265 110.265 108.700 1.565 25521 27 1 . 1 1 7 7 GLY CA C 7 46.064 46.064 45.089 0.975 25521 28 1 . 1 1 7 7 GLY H H 7 8.305 8.305 7.724 0.581 25521 29 1 . 1 1 8 8 HIS N N 8 117.542 117.542 117.990 -0.448 25521 30 1 . 1 1 8 8 HIS HA H 8 4.624 4.624 4.648 -0.024 25521 31 1 . 1 1 8 8 HIS CA C 8 56.454 56.454 56.013 0.441 25521 32 1 . 1 1 8 8 HIS CB C 8 29.448 29.448 30.480 -1.032 25521 33 1 . 1 1 8 8 HIS H H 8 8.143 8.143 7.823 0.320 25521 34 1 . 1 1 9 9 LEU N N 9 122.248 122.248 121.212 1.036 25521 35 1 . 1 1 9 9 LEU HA H 9 4.322 4.322 4.160 0.162 25521 36 1 . 1 1 9 9 LEU CA C 9 56.324 56.324 56.606 -0.282 25521 37 1 . 1 1 9 9 LEU CB C 9 42.963 42.963 42.773 0.190 25521 38 1 . 1 1 9 9 LEU H H 9 8.224 8.224 8.413 -0.189 25521 stop_ save_