data_15986_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 15986
_Entry.PDB_ID 3EJH
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_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.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 3 . 1 1 1 A 2 2 GLN H H 517 8.496 8.507 -0.011 1
1 4 . 1 1 1 A 2 2 GLN CA C 517 55.360 54.561 0.799 1
1 5 . 1 1 1 A 2 2 GLN CB C 517 32.480 32.846 -0.366 1
1 6 . 1 1 1 A 2 2 GLN N N 517 117.590 121.239 -3.649 1
1 7 . 1 1 1 A 3 3 CYS H H 518 8.922 8.530 0.392 1
1 8 . 1 1 1 A 3 3 CYS CA C 518 55.770 54.635 1.135 1
1 9 . 1 1 1 A 3 3 CYS CB C 518 43.760 44.184 -0.424 1
1 10 . 1 1 1 A 3 3 CYS N N 518 115.350 118.153 -2.803 1
1 11 . 1 1 1 A 4 4 ILE H H 519 8.717 8.878 -0.161 1
1 12 . 1 1 1 A 4 4 ILE CA C 519 61.010 60.136 0.874 1
1 13 . 1 1 1 A 4 4 ILE CB C 519 38.700 40.503 -1.803 1
1 14 . 1 1 1 A 4 4 ILE N N 519 124.070 124.603 -0.533 1
1 15 . 1 1 1 A 5 5 VAL H H 520 8.558 8.772 -0.214 1
1 16 . 1 1 1 A 5 5 VAL CA C 520 61.060 61.111 -0.051 1
1 17 . 1 1 1 A 5 5 VAL CB C 520 33.560 34.002 -0.442 1
1 18 . 1 1 1 A 5 5 VAL N N 520 127.640 126.877 0.763 1
1 19 . 1 1 1 A 6 6 ASP H H 521 9.162 9.467 -0.305 1
1 20 . 1 1 1 A 6 6 ASP CA C 521 55.980 55.569 0.411 1
1 21 . 1 1 1 A 6 6 ASP CB C 521 39.040 38.985 0.055 1
1 22 . 1 1 1 A 6 6 ASP N N 521 129.790 128.994 0.796 1
1 23 . 1 1 1 A 7 7 ASP H H 522 8.242 8.558 -0.316 1
1 24 . 1 1 1 A 7 7 ASP CA C 522 56.280 55.677 0.603 1
1 25 . 1 1 1 A 7 7 ASP CB C 522 39.790 39.709 0.081 1
1 26 . 1 1 1 A 7 7 ASP N N 522 108.320 109.216 -0.896 1
1 27 . 1 1 1 A 8 8 ILE H H 523 7.678 7.680 -0.002 1
1 28 . 1 1 1 A 8 8 ILE CA C 523 59.960 59.719 0.241 1
1 29 . 1 1 1 A 8 8 ILE CB C 523 38.050 40.262 -2.212 1
1 30 . 1 1 1 A 8 8 ILE N N 523 123.760 119.277 4.483 1
1 31 . 1 1 1 A 9 9 THR H H 524 7.792 8.789 -0.997 1
1 32 . 1 1 1 A 9 9 THR CA C 524 62.000 62.091 -0.091 1
1 33 . 1 1 1 A 9 9 THR CB C 524 69.300 70.120 -0.820 1
1 34 . 1 1 1 A 9 9 THR N N 524 120.720 123.005 -2.285 1
1 35 . 1 1 1 A 10 10 TYR H H 525 9.251 9.017 0.234 1
1 36 . 1 1 1 A 10 10 TYR CA C 525 57.350 55.827 1.523 1
1 37 . 1 1 1 A 10 10 TYR CB C 525 41.930 41.559 0.371 1
1 38 . 1 1 1 A 10 10 TYR N N 525 125.690 125.896 -0.206 1
1 39 . 1 1 1 A 11 11 ASN H H 526 9.141 8.709 0.432 1
1 40 . 1 1 1 A 11 11 ASN CA C 526 51.990 53.379 -1.389 1
1 41 . 1 1 1 A 11 11 ASN CB C 526 40.330 39.528 0.802 1
1 42 . 1 1 1 A 11 11 ASN N N 526 119.440 121.431 -1.991 1
1 43 . 1 1 1 A 12 12 VAL H H 527 8.593 8.551 0.042 1
1 44 . 1 1 1 A 12 12 VAL CA C 527 66.050 65.091 0.959 1
1 45 . 1 1 1 A 12 12 VAL CB C 527 31.240 31.386 -0.146 1
1 46 . 1 1 1 A 12 12 VAL N N 527 120.590 122.106 -1.516 1
1 47 . 1 1 1 A 13 13 GLN H H 528 9.171 8.833 0.338 1
1 48 . 1 1 1 A 13 13 GLN CA C 528 59.110 57.973 1.137 1
1 49 . 1 1 1 A 13 13 GLN CB C 528 26.720 26.843 -0.123 1
1 50 . 1 1 1 A 13 13 GLN N N 528 118.660 120.702 -2.042 1
1 51 . 1 1 1 A 14 14 ASP H H 529 8.307 8.044 0.263 1
1 52 . 1 1 1 A 14 14 ASP CA C 529 55.990 54.859 1.131 1
1 53 . 1 1 1 A 14 14 ASP CB C 529 41.410 41.604 -0.194 1
1 54 . 1 1 1 A 14 14 ASP N N 529 121.340 120.532 0.808 1
1 55 . 1 1 1 A 15 15 THR H H 530 8.133 8.602 -0.469 1
1 56 . 1 1 1 A 15 15 THR CA C 530 58.840 59.164 -0.324 1
1 57 . 1 1 1 A 15 15 THR CB C 530 71.560 72.171 -0.611 1
1 58 . 1 1 1 A 15 15 THR N N 530 109.560 112.178 -2.618 1
1 59 . 1 1 1 A 16 16 PHE H H 531 7.699 8.812 -1.113 1
1 60 . 1 1 1 A 16 16 PHE CA C 531 55.930 55.748 0.182 1
1 61 . 1 1 1 A 16 16 PHE CB C 531 39.110 40.617 -1.507 1
1 62 . 1 1 1 A 16 16 PHE N N 531 115.410 117.566 -2.156 1
1 63 . 1 1 1 A 17 17 HIS H H 532 8.798 8.679 0.119 1
1 64 . 1 1 1 A 17 17 HIS CA C 532 55.400 54.592 0.808 1
1 65 . 1 1 1 A 17 17 HIS CB C 532 33.090 33.079 0.011 1
1 66 . 1 1 1 A 17 17 HIS N N 532 119.690 117.256 2.434 1
1 67 . 1 1 1 A 18 18 LYS H H 533 8.255 8.529 -0.274 1
1 68 . 1 1 1 A 18 18 LYS CA C 533 55.510 55.243 0.267 1
1 69 . 1 1 1 A 18 18 LYS CB C 533 37.460 36.428 1.032 1
1 70 . 1 1 1 A 18 18 LYS N N 533 120.460 120.824 -0.364 1
1 71 . 1 1 1 A 19 19 LYS H H 534 8.756 8.470 0.286 1
1 72 . 1 1 1 A 19 19 LYS CA C 534 55.480 55.403 0.077 1
1 73 . 1 1 1 A 19 19 LYS CB C 534 33.530 33.834 -0.304 1
1 74 . 1 1 1 A 19 19 LYS N N 534 125.570 127.617 -2.047 1
1 75 . 1 1 1 A 20 20 HIS H H 535 9.095 8.753 0.342 1
1 76 . 1 1 1 A 20 20 HIS CA C 535 58.090 57.100 0.990 1
1 77 . 1 1 1 A 20 20 HIS CB C 535 30.750 30.047 0.703 1
1 78 . 1 1 1 A 20 20 HIS N N 535 128.890 125.867 3.023 1
1 79 . 1 1 1 A 21 21 GLU H H 536 8.559 9.028 -0.469 1
1 80 . 1 1 1 A 21 21 GLU CA C 536 60.510 59.565 0.945 1
1 81 . 1 1 1 A 21 21 GLU CB C 536 28.960 29.293 -0.333 1
1 82 . 1 1 1 A 21 21 GLU N N 536 131.290 124.573 6.717 1
1 83 . 1 1 1 A 22 22 GLU H H 537 11.614 7.939 3.675 1
1 84 . 1 1 1 A 22 22 GLU CA C 537 58.240 56.553 1.687 1
1 85 . 1 1 1 A 22 22 GLU CB C 537 29.490 30.053 -0.563 1
1 86 . 1 1 1 A 22 22 GLU N N 537 120.870 116.672 4.198 1
1 87 . 1 1 1 A 23 23 GLY H H 538 8.161 7.976 0.185 1
1 88 . 1 1 1 A 23 23 GLY CA C 538 45.220 45.242 -0.022 1
1 89 . 1 1 1 A 23 23 GLY N N 538 104.830 106.936 -2.106 1
1 90 . 1 1 1 A 24 24 HIS H H 539 7.611 7.788 -0.177 1
1 91 . 1 1 1 A 24 24 HIS CA C 539 55.010 54.873 0.137 1
1 92 . 1 1 1 A 24 24 HIS CB C 539 29.430 30.267 -0.837 1
1 93 . 1 1 1 A 24 24 HIS N N 539 117.880 118.020 -0.140 1
1 94 . 1 1 1 A 25 25 MET H H 540 9.277 8.880 0.397 1
1 95 . 1 1 1 A 25 25 MET CA C 540 54.300 54.063 0.237 1
1 96 . 1 1 1 A 25 25 MET CB C 540 31.880 34.203 -2.323 1
1 97 . 1 1 1 A 25 25 MET N N 540 119.170 120.263 -1.093 1
1 98 . 1 1 1 A 26 26 LEU H H 541 8.883 8.944 -0.061 1
1 99 . 1 1 1 A 26 26 LEU CA C 541 53.290 53.597 -0.307 1
1 100 . 1 1 1 A 26 26 LEU CB C 541 45.540 45.296 0.244 1
1 101 . 1 1 1 A 26 26 LEU N N 541 122.300 125.857 -3.557 1
1 102 . 1 1 1 A 27 27 ASN H H 542 9.659 8.891 0.768 1
1 103 . 1 1 1 A 27 27 ASN CA C 542 52.890 51.180 1.710 1
1 104 . 1 1 1 A 27 27 ASN CB C 542 40.940 41.084 -0.144 1
1 105 . 1 1 1 A 27 27 ASN N N 542 118.770 118.684 0.086 1
1 106 . 1 1 1 A 28 28 CYS H H 543 8.450 8.737 -0.287 1
1 107 . 1 1 1 A 28 28 CYS CA C 543 55.470 54.325 1.145 1
1 108 . 1 1 1 A 28 28 CYS CB C 543 50.200 46.750 3.450 1
1 109 . 1 1 1 A 28 28 CYS N N 543 120.410 118.574 1.836 1
1 110 . 1 1 1 A 29 29 THR H H 544 8.362 8.856 -0.494 1
1 111 . 1 1 1 A 29 29 THR CA C 544 62.290 60.550 1.740 1
1 112 . 1 1 1 A 29 29 THR CB C 544 72.990 71.315 1.675 1
1 113 . 1 1 1 A 29 29 THR N N 544 114.740 115.417 -0.677 1
1 114 . 1 1 1 A 30 30 CYS H H 545 8.453 8.653 -0.200 1
1 115 . 1 1 1 A 30 30 CYS CA C 545 54.490 54.993 -0.503 1
1 116 . 1 1 1 A 30 30 CYS CB C 545 38.030 43.698 -5.668 1
1 117 . 1 1 1 A 30 30 CYS N N 545 122.010 123.802 -1.792 1
1 118 . 1 1 1 A 31 31 PHE H H 546 9.268 8.826 0.442 1
1 119 . 1 1 1 A 31 31 PHE CA C 546 60.220 58.998 1.222 1
1 120 . 1 1 1 A 31 31 PHE CB C 546 40.550 39.898 0.652 1
1 121 . 1 1 1 A 31 31 PHE N N 546 130.100 126.274 3.826 1
1 122 . 1 1 1 A 32 32 GLY H H 547 9.336 8.118 1.218 1
1 123 . 1 1 1 A 32 32 GLY CA C 547 48.610 47.106 1.504 1
1 124 . 1 1 1 A 32 32 GLY N N 547 107.130 108.183 -1.053 1
1 125 . 1 1 1 A 33 33 GLN H H 548 8.995 8.795 0.200 1
1 126 . 1 1 1 A 33 33 GLN CA C 548 57.290 57.066 0.224 1
1 127 . 1 1 1 A 33 33 GLN CB C 548 25.480 26.983 -1.503 1
1 128 . 1 1 1 A 33 33 GLN N N 548 123.350 120.320 3.030 1
1 129 . 1 1 1 A 34 34 GLY H H 549 8.810 8.437 0.373 1
1 130 . 1 1 1 A 34 34 GLY CA C 549 45.700 45.422 0.278 1
1 131 . 1 1 1 A 34 34 GLY N N 549 108.140 105.513 2.627 1
1 132 . 1 1 1 A 35 35 ARG H H 550 7.345 7.711 -0.366 1
1 133 . 1 1 1 A 35 35 ARG CA C 550 54.270 55.130 -0.860 1
1 134 . 1 1 1 A 35 35 ARG CB C 550 33.070 30.592 2.478 1
1 135 . 1 1 1 A 35 35 ARG N N 550 118.030 117.157 0.873 1
1 136 . 1 1 1 A 36 36 GLY H H 551 10.496 8.045 2.451 1
1 137 . 1 1 1 A 36 36 GLY CA C 551 49.330 47.078 2.252 1
1 138 . 1 1 1 A 36 36 GLY N N 551 117.020 108.972 8.048 1
1 139 . 1 1 1 A 37 37 ARG H H 552 9.085 7.781 1.304 1
1 140 . 1 1 1 A 37 37 ARG CA C 552 59.050 56.262 2.788 1
1 141 . 1 1 1 A 37 37 ARG CB C 552 30.970 31.388 -0.418 1
1 142 . 1 1 1 A 37 37 ARG N N 552 118.560 121.336 -2.776 1
1 143 . 1 1 1 A 38 38 TRP CA C 553 54.470 55.381 -0.911 1
1 144 . 1 1 1 A 38 38 TRP CB C 553 33.380 33.307 0.073 1
1 145 . 1 1 1 A 39 39 LYS H H 554 8.432 8.671 -0.239 1
1 146 . 1 1 1 A 39 39 LYS CA C 554 55.700 55.243 0.457 1
1 147 . 1 1 1 A 39 39 LYS CB C 554 37.750 36.277 1.473 1
1 148 . 1 1 1 A 39 39 LYS N N 554 118.460 120.021 -1.561 1
1 149 . 1 1 1 A 40 40 CYS H H 555 9.272 8.736 0.536 1
1 150 . 1 1 1 A 40 40 CYS CA C 555 55.480 54.986 0.494 1
1 151 . 1 1 1 A 40 40 CYS CB C 555 49.550 46.707 2.843 1
1 152 . 1 1 1 A 40 40 CYS N N 555 119.770 122.096 -2.326 1
1 153 . 1 1 1 A 41 41 ASP H H 556 9.363 8.758 0.605 1
1 154 . 1 1 1 A 41 41 ASP CA C 556 55.740 50.624 5.116 1
1 155 . 1 1 1 A 41 41 ASP CB C 556 43.780 42.702 1.078 1
1 156 . 1 1 1 A 41 41 ASP N N 556 124.580 124.703 -0.123 1
1 157 . 1 1 1 A 42 42 PRO CA C 557 63.270 62.697 0.573 1
1 158 . 1 1 1 A 42 42 PRO CB C 557 33.980 32.433 1.547 1
1 159 . 1 1 1 A 43 43 VAL H H 558 8.078 8.209 -0.131 1
1 160 . 1 1 1 A 43 43 VAL CA C 558 60.080 59.944 0.136 1
1 161 . 1 1 1 A 43 43 VAL CB C 558 34.010 33.516 0.494 1
1 162 . 1 1 1 A 43 43 VAL N N 558 122.210 116.545 5.665 1
1 163 . 1 1 1 A 44 44 ASP H H 559 8.844 8.608 0.236 1
1 164 . 1 1 1 A 44 44 ASP CA C 559 56.070 54.620 1.450 1
1 165 . 1 1 1 A 44 44 ASP CB C 559 40.690 41.605 -0.915 1
1 166 . 1 1 1 A 44 44 ASP N N 559 124.760 123.164 1.596 1
1 167 . 1 1 1 A 45 45 GLN H H 560 7.784 8.613 -0.829 1
1 168 . 1 1 1 A 45 45 GLN CA C 560 54.100 54.544 -0.444 1
1 169 . 1 1 1 A 45 45 GLN CB C 560 29.750 31.482 -1.732 1
1 170 . 1 1 1 A 45 45 GLN N N 560 121.120 121.647 -0.527 1
1 171 . 1 1 1 A 46 46 CYS H H 561 9.511 8.566 0.945 1
1 172 . 1 1 1 A 46 46 CYS CA C 561 56.660 54.667 1.993 1
1 173 . 1 1 1 A 46 46 CYS CB C 561 45.270 45.090 0.180 1
1 174 . 1 1 1 A 46 46 CYS N N 561 115.880 118.564 -2.684 1
1 175 . 1 1 1 A 47 47 GLN H H 562 8.935 8.798 0.137 1
1 176 . 1 1 1 A 47 47 GLN CA C 562 53.590 53.872 -0.282 1
1 177 . 1 1 1 A 47 47 GLN CB C 562 31.150 31.375 -0.225 1
1 178 . 1 1 1 A 47 47 GLN N N 562 123.180 124.512 -1.332 1
1 179 . 1 1 1 A 48 48 ASP H H 563 8.080 8.489 -0.409 1
1 180 . 1 1 1 A 48 48 ASP CA C 563 53.690 54.280 -0.590 1
1 181 . 1 1 1 A 48 48 ASP CB C 563 42.140 41.822 0.318 1
1 182 . 1 1 1 A 48 48 ASP N N 563 126.670 126.993 -0.323 1
1 183 . 1 1 1 A 49 49 SER H H 564 7.769 8.940 -1.171 1
1 184 . 1 1 1 A 49 49 SER CA C 564 60.410 61.429 -1.019 1
1 185 . 1 1 1 A 49 49 SER CB C 564 63.070 63.154 -0.084 1
1 186 . 1 1 1 A 49 49 SER N N 564 121.770 122.038 -0.268 1
1 187 . 1 1 1 A 50 50 GLU H H 565 8.723 7.819 0.904 1
1 188 . 1 1 1 A 50 50 GLU CA C 565 58.820 58.456 0.364 1
1 189 . 1 1 1 A 50 50 GLU CB C 565 30.460 30.654 -0.194 1
1 190 . 1 1 1 A 50 50 GLU N N 565 121.580 121.601 -0.021 1
1 191 . 1 1 1 A 51 51 THR H H 566 7.639 7.983 -0.344 1
1 192 . 1 1 1 A 51 51 THR CA C 566 61.290 62.868 -1.578 1
1 193 . 1 1 1 A 51 51 THR CB C 566 70.620 70.379 0.241 1
1 194 . 1 1 1 A 51 51 THR N N 566 105.890 109.135 -3.245 1
1 195 . 1 1 1 A 52 52 GLY H H 567 8.052 7.910 0.142 1
1 196 . 1 1 1 A 52 52 GLY CA C 567 45.520 45.474 0.046 1
1 197 . 1 1 1 A 52 52 GLY N N 567 111.200 111.827 -0.627 1
1 198 . 1 1 1 A 53 53 THR H H 568 7.471 7.716 -0.245 1
1 199 . 1 1 1 A 53 53 THR CA C 568 63.420 62.693 0.727 1
1 200 . 1 1 1 A 53 53 THR CB C 568 69.460 69.025 0.435 1
1 201 . 1 1 1 A 53 53 THR N N 568 118.920 117.217 1.703 1
1 202 . 1 1 1 A 54 54 PHE H H 569 8.137 8.970 -0.833 1
1 203 . 1 1 1 A 54 54 PHE CA C 569 58.020 56.145 1.875 1
1 204 . 1 1 1 A 54 54 PHE CB C 569 40.760 40.778 -0.018 1
1 205 . 1 1 1 A 54 54 PHE N N 569 122.740 125.702 -2.962 1
1 206 . 1 1 1 A 55 55 TYR H H 570 9.028 8.892 0.136 1
1 207 . 1 1 1 A 55 55 TYR CA C 570 57.530 56.029 1.501 1
1 208 . 1 1 1 A 55 55 TYR CB C 570 42.590 41.621 0.969 1
1 209 . 1 1 1 A 55 55 TYR N N 570 121.560 120.524 1.036 1
1 210 . 1 1 1 A 56 56 GLN H H 571 9.277 8.632 0.645 1
1 211 . 1 1 1 A 56 56 GLN CA C 571 52.420 54.764 -2.344 1
1 212 . 1 1 1 A 56 56 GLN CB C 571 29.220 29.962 -0.742 1
1 213 . 1 1 1 A 56 56 GLN N N 571 119.660 121.409 -1.749 1
1 214 . 1 1 1 A 57 57 ILE H H 572 8.949 8.522 0.427 1
1 215 . 1 1 1 A 57 57 ILE CA C 572 64.670 64.132 0.538 1
1 216 . 1 1 1 A 57 57 ILE CB C 572 37.750 37.608 0.142 1
1 217 . 1 1 1 A 57 57 ILE N N 572 121.350 123.439 -2.089 1
1 218 . 1 1 1 A 58 58 GLY H H 573 8.786 8.996 -0.210 1
1 219 . 1 1 1 A 58 58 GLY CA C 573 44.320 44.615 -0.295 1
1 220 . 1 1 1 A 58 58 GLY N N 573 116.690 115.109 1.581 1
1 221 . 1 1 1 A 59 59 ASP H H 574 8.411 8.121 0.290 1
1 222 . 1 1 1 A 59 59 ASP CA C 574 54.640 54.814 -0.174 1
1 223 . 1 1 1 A 59 59 ASP CB C 574 42.130 41.594 0.536 1
1 224 . 1 1 1 A 59 59 ASP N N 574 121.820 122.175 -0.355 1
1 225 . 1 1 1 A 60 60 SER H H 575 8.262 8.697 -0.435 1
1 226 . 1 1 1 A 60 60 SER CA C 575 56.110 55.603 0.507 1
1 227 . 1 1 1 A 60 60 SER CB C 575 67.030 66.568 0.462 1
1 228 . 1 1 1 A 60 60 SER N N 575 111.750 112.992 -1.242 1
1 229 . 1 1 1 A 61 61 TRP H H 576 8.316 8.942 -0.626 1
1 230 . 1 1 1 A 61 61 TRP CA C 576 56.580 55.194 1.386 1
1 231 . 1 1 1 A 61 61 TRP CB C 576 31.750 31.768 -0.018 1
1 232 . 1 1 1 A 61 61 TRP N N 576 122.050 118.605 3.445 1
1 233 . 1 1 1 A 62 62 GLU H H 577 8.519 8.656 -0.137 1
1 234 . 1 1 1 A 62 62 GLU CA C 577 54.620 54.919 -0.299 1
1 235 . 1 1 1 A 62 62 GLU CB C 577 33.140 33.067 0.073 1
1 236 . 1 1 1 A 62 62 GLU N N 577 119.740 119.663 0.077 1
1 237 . 1 1 1 A 63 63 LYS H H 578 8.462 8.773 -0.311 1
1 238 . 1 1 1 A 63 63 LYS CA C 578 55.330 54.982 0.348 1
1 239 . 1 1 1 A 63 63 LYS CB C 578 36.490 35.864 0.626 1
1 240 . 1 1 1 A 63 63 LYS N N 578 120.100 123.431 -3.331 1
1 241 . 1 1 1 A 64 64 TYR H H 579 8.973 8.638 0.335 1
1 242 . 1 1 1 A 64 64 TYR CA C 579 57.200 55.468 1.732 1
1 243 . 1 1 1 A 64 64 TYR CB C 579 40.240 40.235 0.005 1
1 244 . 1 1 1 A 64 64 TYR N N 579 123.010 124.657 -1.647 1
1 245 . 1 1 1 A 65 65 VAL H H 580 8.986 8.331 0.655 1
1 246 . 1 1 1 A 65 65 VAL CA C 580 61.660 59.677 1.983 1
1 247 . 1 1 1 A 65 65 VAL CB C 580 33.590 35.082 -1.492 1
1 248 . 1 1 1 A 65 65 VAL N N 580 124.190 121.754 2.436 1
1 249 . 1 1 1 A 66 66 HIS H H 581 9.516 9.487 0.029 1
1 250 . 1 1 1 A 66 66 HIS CA C 581 56.950 57.026 -0.076 1
1 251 . 1 1 1 A 66 66 HIS CB C 581 28.760 27.462 1.298 1
1 252 . 1 1 1 A 66 66 HIS N N 581 127.720 119.152 8.568 1
1 253 . 1 1 1 A 67 67 GLY H H 582 8.453 8.768 -0.315 1
1 254 . 1 1 1 A 67 67 GLY CA C 582 45.590 46.495 -0.905 1
1 255 . 1 1 1 A 67 67 GLY N N 582 103.050 104.487 -1.437 1
1 256 . 1 1 1 A 68 68 VAL H H 583 7.899 7.556 0.343 1
1 257 . 1 1 1 A 68 68 VAL CA C 583 61.790 61.121 0.669 1
1 258 . 1 1 1 A 68 68 VAL CB C 583 33.980 35.256 -1.276 1
1 259 . 1 1 1 A 68 68 VAL N N 583 123.030 119.658 3.372 1
1 260 . 1 1 1 A 69 69 ARG H H 584 8.510 8.865 -0.355 1
1 261 . 1 1 1 A 69 69 ARG CA C 584 56.690 55.014 1.676 1
1 262 . 1 1 1 A 69 69 ARG CB C 584 31.710 32.690 -0.980 1
1 263 . 1 1 1 A 69 69 ARG N N 584 127.550 126.885 0.665 1
1 264 . 1 1 1 A 70 70 TYR H H 585 9.454 8.967 0.487 1
1 265 . 1 1 1 A 70 70 TYR CA C 585 56.700 56.528 0.172 1
1 266 . 1 1 1 A 70 70 TYR CB C 585 42.010 43.386 -1.376 1
1 267 . 1 1 1 A 70 70 TYR N N 585 125.490 122.222 3.268 1
1 268 . 1 1 1 A 71 71 GLN H H 586 8.948 8.831 0.117 1
1 269 . 1 1 1 A 71 71 GLN CA C 586 54.640 54.079 0.561 1
1 270 . 1 1 1 A 71 71 GLN CB C 586 31.560 31.913 -0.353 1
1 271 . 1 1 1 A 71 71 GLN N N 586 119.250 121.159 -1.909 1
1 272 . 1 1 1 A 72 72 CYS H H 587 9.213 8.983 0.230 1
1 273 . 1 1 1 A 72 72 CYS CA C 587 54.690 54.300 0.390 1
1 274 . 1 1 1 A 72 72 CYS CB C 587 45.440 45.348 0.092 1
1 275 . 1 1 1 A 72 72 CYS N N 587 127.160 123.254 3.906 1
1 276 . 1 1 1 A 73 73 TYR H H 588 8.240 8.824 -0.584 1
1 277 . 1 1 1 A 73 73 TYR CA C 588 56.600 56.569 0.031 1
1 278 . 1 1 1 A 73 73 TYR CB C 588 43.000 41.872 1.128 1
1 279 . 1 1 1 A 73 73 TYR N N 588 120.420 123.918 -3.498 1
1 280 . 1 1 1 A 74 74 CYS H H 589 7.698 8.631 -0.933 1
1 281 . 1 1 1 A 74 74 CYS CA C 589 54.030 54.394 -0.364 1
1 282 . 1 1 1 A 74 74 CYS CB C 589 38.410 43.937 -5.527 1
1 283 . 1 1 1 A 74 74 CYS N N 589 121.020 126.661 -5.641 1
1 284 . 1 1 1 A 75 75 TYR H H 590 9.033 8.818 0.215 1
1 285 . 1 1 1 A 75 75 TYR CA C 590 60.340 59.185 1.155 1
1 286 . 1 1 1 A 75 75 TYR CB C 590 40.280 39.386 0.894 1
1 287 . 1 1 1 A 75 75 TYR N N 590 128.710 126.517 2.193 1
1 288 . 1 1 1 A 76 76 GLY H H 591 9.097 8.192 0.905 1
1 289 . 1 1 1 A 76 76 GLY CA C 591 48.080 47.066 1.014 1
1 290 . 1 1 1 A 76 76 GLY N N 591 106.790 108.707 -1.917 1
1 291 . 1 1 1 A 77 77 ARG H H 592 8.628 8.739 -0.111 1
1 292 . 1 1 1 A 77 77 ARG CA C 592 58.260 57.159 1.101 1
1 293 . 1 1 1 A 77 77 ARG CB C 592 27.110 28.282 -1.172 1
1 294 . 1 1 1 A 77 77 ARG N N 592 121.870 121.078 0.792 1
1 295 . 1 1 1 A 78 78 GLY H H 593 9.885 8.559 1.326 1
1 296 . 1 1 1 A 78 78 GLY CA C 593 45.310 45.564 -0.254 1
1 297 . 1 1 1 A 78 78 GLY N N 593 109.410 105.168 4.242 1
1 298 . 1 1 1 A 79 79 ILE H H 594 7.615 7.518 0.097 1
1 299 . 1 1 1 A 79 79 ILE CA C 594 60.310 59.705 0.605 1
1 300 . 1 1 1 A 79 79 ILE CB C 594 40.480 38.209 2.271 1
1 301 . 1 1 1 A 79 79 ILE N N 594 113.310 116.604 -3.294 1
1 302 . 1 1 1 A 80 80 GLY H H 595 9.683 8.049 1.634 1
1 303 . 1 1 1 A 80 80 GLY CA C 595 49.460 46.862 2.598 1
1 304 . 1 1 1 A 80 80 GLY N N 595 117.950 111.122 6.828 1
1 305 . 1 1 1 A 81 81 GLU H H 596 9.336 7.868 1.468 1
1 306 . 1 1 1 A 81 81 GLU CA C 596 57.860 56.599 1.261 1
1 307 . 1 1 1 A 81 81 GLU N N 596 121.040 121.016 0.024 1
1 308 . 1 1 1 A 82 82 TRP CA C 597 54.450 54.955 -0.505 1
1 309 . 1 1 1 A 82 82 TRP CB C 597 34.220 33.678 0.542 1
1 310 . 1 1 1 A 83 83 HIS H H 598 8.444 8.781 -0.337 1
1 311 . 1 1 1 A 83 83 HIS CA C 598 55.230 54.715 0.515 1
1 312 . 1 1 1 A 83 83 HIS N N 598 114.650 117.266 -2.616 1
1 313 . 1 1 1 A 84 84 CYS CA C 599 55.490 54.718 0.772 1
1 314 . 1 1 1 A 84 84 CYS CB C 599 49.560 46.979 2.581 1
1 315 . 1 1 1 A 85 85 GLN H H 600 9.042 8.651 0.391 1
1 316 . 1 1 1 A 85 85 GLN CA C 600 52.770 52.450 0.320 1
1 317 . 1 1 1 A 85 85 GLN CB C 600 30.990 31.364 -0.374 1
1 318 . 1 1 1 A 85 85 GLN N N 600 120.470 120.441 0.029 1
1 319 . 1 1 1 A 86 86 PRO CA C 601 62.720 62.837 -0.117 1
1 320 . 1 1 1 A 86 86 PRO CB C 601 31.490 31.747 -0.257 1
1 321 . 1 1 1 A 87 87 LEU H H 602 8.399 8.196 0.203 1
1 322 . 1 1 1 A 87 87 LEU CA C 602 54.760 55.803 -1.043 1
1 323 . 1 1 1 A 87 87 LEU CB C 602 43.090 42.477 0.613 1
1 324 . 1 1 1 A 87 87 LEU N N 602 124.630 123.283 1.347 1
1 325 . 1 1 1 A 88 88 GLN H H 603 8.416 8.687 -0.271 1
1 326 . 1 1 1 A 88 88 GLN CA C 603 55.560 54.094 1.466 1
1 327 . 1 1 1 A 88 88 GLN CB C 603 29.910 32.008 -2.098 1
1 328 . 1 1 1 A 88 88 GLN N N 603 122.350 125.443 -3.093 1
1 329 . 1 1 1 A 89 89 THR H H 604 8.104 8.755 -0.651 1
1 330 . 1 1 1 A 89 89 THR CA C 604 61.730 62.423 -0.693 1
1 331 . 1 1 1 A 89 89 THR CB C 604 70.100 69.610 0.490 1
1 332 . 1 1 1 A 89 89 THR N N 604 115.720 122.980 -7.260 1
1 333 . 1 1 1 A 90 90 TYR H H 605 8.294 8.602 -0.308 1
1 334 . 1 1 1 A 90 90 TYR CA C 605 55.780 56.068 -0.288 1
1 335 . 1 1 1 A 90 90 TYR CB C 605 38.470 41.112 -2.642 1
1 336 . 1 1 1 A 90 90 TYR N N 605 123.310 125.370 -2.060 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 89 1.185 1
3 1 1 1 "RMS(OBS, PRED)" CB 77 1.471 1
4 1 1 1 "RMS(OBS, PRED)" H 84 0.745 1
5 1 1 1 "RMS(OBS, PRED)" HA 0 0.000 1
6 1 1 1 "RMS(OBS, PRED)" N 84 2.952 1
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.Conformer_type "average"
_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.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_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.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 3 . 1 1 A 2 2 GLN H H 517 8.496 8.507 -0.011 2
1 4 . 1 1 A 2 2 GLN CA C 517 55.360 54.561 0.799 2
1 5 . 1 1 A 2 2 GLN CB C 517 32.480 32.846 -0.366 2
1 6 . 1 1 A 2 2 GLN N N 517 117.590 121.239 -3.649 2
1 7 . 1 1 A 3 3 CYS H H 518 8.922 8.530 0.392 2
1 8 . 1 1 A 3 3 CYS CA C 518 55.770 54.635 1.135 2
1 9 . 1 1 A 3 3 CYS CB C 518 43.760 44.184 -0.424 2
1 10 . 1 1 A 3 3 CYS N N 518 115.350 118.153 -2.803 2
1 11 . 1 1 A 4 4 ILE H H 519 8.717 8.878 -0.161 2
1 12 . 1 1 A 4 4 ILE CA C 519 61.010 60.136 0.874 2
1 13 . 1 1 A 4 4 ILE CB C 519 38.700 40.503 -1.803 2
1 14 . 1 1 A 4 4 ILE N N 519 124.070 124.603 -0.533 2
1 15 . 1 1 A 5 5 VAL H H 520 8.558 8.772 -0.214 2
1 16 . 1 1 A 5 5 VAL CA C 520 61.060 61.111 -0.051 2
1 17 . 1 1 A 5 5 VAL CB C 520 33.560 34.002 -0.442 2
1 18 . 1 1 A 5 5 VAL N N 520 127.640 126.877 0.763 2
1 19 . 1 1 A 6 6 ASP H H 521 9.162 9.467 -0.305 2
1 20 . 1 1 A 6 6 ASP CA C 521 55.980 55.569 0.411 2
1 21 . 1 1 A 6 6 ASP CB C 521 39.040 38.985 0.055 2
1 22 . 1 1 A 6 6 ASP N N 521 129.790 128.994 0.796 2
1 23 . 1 1 A 7 7 ASP H H 522 8.242 8.558 -0.316 2
1 24 . 1 1 A 7 7 ASP CA C 522 56.280 55.677 0.603 2
1 25 . 1 1 A 7 7 ASP CB C 522 39.790 39.709 0.081 2
1 26 . 1 1 A 7 7 ASP N N 522 108.320 109.216 -0.896 2
1 27 . 1 1 A 8 8 ILE H H 523 7.678 7.680 -0.002 2
1 28 . 1 1 A 8 8 ILE CA C 523 59.960 59.719 0.241 2
1 29 . 1 1 A 8 8 ILE CB C 523 38.050 40.262 -2.212 2
1 30 . 1 1 A 8 8 ILE N N 523 123.760 119.277 4.483 2
1 31 . 1 1 A 9 9 THR H H 524 7.792 8.789 -0.997 2
1 32 . 1 1 A 9 9 THR CA C 524 62.000 62.091 -0.091 2
1 33 . 1 1 A 9 9 THR CB C 524 69.300 70.120 -0.820 2
1 34 . 1 1 A 9 9 THR N N 524 120.720 123.005 -2.285 2
1 35 . 1 1 A 10 10 TYR H H 525 9.251 9.017 0.234 2
1 36 . 1 1 A 10 10 TYR CA C 525 57.350 55.827 1.523 2
1 37 . 1 1 A 10 10 TYR CB C 525 41.930 41.559 0.371 2
1 38 . 1 1 A 10 10 TYR N N 525 125.690 125.896 -0.206 2
1 39 . 1 1 A 11 11 ASN H H 526 9.141 8.709 0.432 2
1 40 . 1 1 A 11 11 ASN CA C 526 51.990 53.379 -1.389 2
1 41 . 1 1 A 11 11 ASN CB C 526 40.330 39.528 0.802 2
1 42 . 1 1 A 11 11 ASN N N 526 119.440 121.431 -1.991 2
1 43 . 1 1 A 12 12 VAL H H 527 8.593 8.551 0.042 2
1 44 . 1 1 A 12 12 VAL CA C 527 66.050 65.091 0.959 2
1 45 . 1 1 A 12 12 VAL CB C 527 31.240 31.386 -0.146 2
1 46 . 1 1 A 12 12 VAL N N 527 120.590 122.106 -1.516 2
1 47 . 1 1 A 13 13 GLN H H 528 9.171 8.833 0.338 2
1 48 . 1 1 A 13 13 GLN CA C 528 59.110 57.973 1.137 2
1 49 . 1 1 A 13 13 GLN CB C 528 26.720 26.843 -0.123 2
1 50 . 1 1 A 13 13 GLN N N 528 118.660 120.702 -2.042 2
1 51 . 1 1 A 14 14 ASP H H 529 8.307 8.044 0.263 2
1 52 . 1 1 A 14 14 ASP CA C 529 55.990 54.859 1.131 2
1 53 . 1 1 A 14 14 ASP CB C 529 41.410 41.604 -0.194 2
1 54 . 1 1 A 14 14 ASP N N 529 121.340 120.532 0.808 2
1 55 . 1 1 A 15 15 THR H H 530 8.133 8.602 -0.469 2
1 56 . 1 1 A 15 15 THR CA C 530 58.840 59.164 -0.324 2
1 57 . 1 1 A 15 15 THR CB C 530 71.560 72.171 -0.611 2
1 58 . 1 1 A 15 15 THR N N 530 109.560 112.178 -2.618 2
1 59 . 1 1 A 16 16 PHE H H 531 7.699 8.812 -1.113 2
1 60 . 1 1 A 16 16 PHE CA C 531 55.930 55.748 0.182 2
1 61 . 1 1 A 16 16 PHE CB C 531 39.110 40.617 -1.507 2
1 62 . 1 1 A 16 16 PHE N N 531 115.410 117.566 -2.156 2
1 63 . 1 1 A 17 17 HIS H H 532 8.798 8.679 0.119 2
1 64 . 1 1 A 17 17 HIS CA C 532 55.400 54.592 0.808 2
1 65 . 1 1 A 17 17 HIS CB C 532 33.090 33.079 0.011 2
1 66 . 1 1 A 17 17 HIS N N 532 119.690 117.256 2.434 2
1 67 . 1 1 A 18 18 LYS H H 533 8.255 8.529 -0.274 2
1 68 . 1 1 A 18 18 LYS CA C 533 55.510 55.243 0.267 2
1 69 . 1 1 A 18 18 LYS CB C 533 37.460 36.428 1.032 2
1 70 . 1 1 A 18 18 LYS N N 533 120.460 120.824 -0.364 2
1 71 . 1 1 A 19 19 LYS H H 534 8.756 8.470 0.286 2
1 72 . 1 1 A 19 19 LYS CA C 534 55.480 55.403 0.077 2
1 73 . 1 1 A 19 19 LYS CB C 534 33.530 33.834 -0.304 2
1 74 . 1 1 A 19 19 LYS N N 534 125.570 127.617 -2.047 2
1 75 . 1 1 A 20 20 HIS H H 535 9.095 8.753 0.342 2
1 76 . 1 1 A 20 20 HIS CA C 535 58.090 57.100 0.990 2
1 77 . 1 1 A 20 20 HIS CB C 535 30.750 30.047 0.703 2
1 78 . 1 1 A 20 20 HIS N N 535 128.890 125.867 3.023 2
1 79 . 1 1 A 21 21 GLU H H 536 8.559 9.028 -0.469 2
1 80 . 1 1 A 21 21 GLU CA C 536 60.510 59.565 0.945 2
1 81 . 1 1 A 21 21 GLU CB C 536 28.960 29.293 -0.333 2
1 82 . 1 1 A 21 21 GLU N N 536 131.290 124.573 6.717 2
1 83 . 1 1 A 22 22 GLU H H 537 11.614 7.939 3.675 2
1 84 . 1 1 A 22 22 GLU CA C 537 58.240 56.553 1.687 2
1 85 . 1 1 A 22 22 GLU CB C 537 29.490 30.053 -0.563 2
1 86 . 1 1 A 22 22 GLU N N 537 120.870 116.672 4.198 2
1 87 . 1 1 A 23 23 GLY H H 538 8.161 7.976 0.185 2
1 88 . 1 1 A 23 23 GLY CA C 538 45.220 45.242 -0.022 2
1 89 . 1 1 A 23 23 GLY N N 538 104.830 106.936 -2.106 2
1 90 . 1 1 A 24 24 HIS H H 539 7.611 7.788 -0.177 2
1 91 . 1 1 A 24 24 HIS CA C 539 55.010 54.873 0.137 2
1 92 . 1 1 A 24 24 HIS CB C 539 29.430 30.267 -0.837 2
1 93 . 1 1 A 24 24 HIS N N 539 117.880 118.020 -0.140 2
1 94 . 1 1 A 25 25 MET H H 540 9.277 8.880 0.397 2
1 95 . 1 1 A 25 25 MET CA C 540 54.300 54.063 0.237 2
1 96 . 1 1 A 25 25 MET CB C 540 31.880 34.203 -2.323 2
1 97 . 1 1 A 25 25 MET N N 540 119.170 120.263 -1.093 2
1 98 . 1 1 A 26 26 LEU H H 541 8.883 8.944 -0.061 2
1 99 . 1 1 A 26 26 LEU CA C 541 53.290 53.597 -0.307 2
1 100 . 1 1 A 26 26 LEU CB C 541 45.540 45.296 0.244 2
1 101 . 1 1 A 26 26 LEU N N 541 122.300 125.857 -3.557 2
1 102 . 1 1 A 27 27 ASN H H 542 9.659 8.891 0.768 2
1 103 . 1 1 A 27 27 ASN CA C 542 52.890 51.180 1.710 2
1 104 . 1 1 A 27 27 ASN CB C 542 40.940 41.084 -0.144 2
1 105 . 1 1 A 27 27 ASN N N 542 118.770 118.684 0.086 2
1 106 . 1 1 A 28 28 CYS H H 543 8.450 8.737 -0.287 2
1 107 . 1 1 A 28 28 CYS CA C 543 55.470 54.325 1.145 2
1 108 . 1 1 A 28 28 CYS CB C 543 50.200 46.750 3.450 2
1 109 . 1 1 A 28 28 CYS N N 543 120.410 118.574 1.836 2
1 110 . 1 1 A 29 29 THR H H 544 8.362 8.856 -0.494 2
1 111 . 1 1 A 29 29 THR CA C 544 62.290 60.550 1.740 2
1 112 . 1 1 A 29 29 THR CB C 544 72.990 71.315 1.675 2
1 113 . 1 1 A 29 29 THR N N 544 114.740 115.417 -0.677 2
1 114 . 1 1 A 30 30 CYS H H 545 8.453 8.653 -0.200 2
1 115 . 1 1 A 30 30 CYS CA C 545 54.490 54.993 -0.503 2
1 116 . 1 1 A 30 30 CYS CB C 545 38.030 43.698 -5.668 2
1 117 . 1 1 A 30 30 CYS N N 545 122.010 123.802 -1.792 2
1 118 . 1 1 A 31 31 PHE H H 546 9.268 8.826 0.442 2
1 119 . 1 1 A 31 31 PHE CA C 546 60.220 58.998 1.222 2
1 120 . 1 1 A 31 31 PHE CB C 546 40.550 39.898 0.652 2
1 121 . 1 1 A 31 31 PHE N N 546 130.100 126.274 3.826 2
1 122 . 1 1 A 32 32 GLY H H 547 9.336 8.118 1.218 2
1 123 . 1 1 A 32 32 GLY CA C 547 48.610 47.106 1.504 2
1 124 . 1 1 A 32 32 GLY N N 547 107.130 108.183 -1.053 2
1 125 . 1 1 A 33 33 GLN H H 548 8.995 8.795 0.200 2
1 126 . 1 1 A 33 33 GLN CA C 548 57.290 57.066 0.224 2
1 127 . 1 1 A 33 33 GLN CB C 548 25.480 26.983 -1.503 2
1 128 . 1 1 A 33 33 GLN N N 548 123.350 120.320 3.030 2
1 129 . 1 1 A 34 34 GLY H H 549 8.810 8.437 0.373 2
1 130 . 1 1 A 34 34 GLY CA C 549 45.700 45.422 0.278 2
1 131 . 1 1 A 34 34 GLY N N 549 108.140 105.513 2.627 2
1 132 . 1 1 A 35 35 ARG H H 550 7.345 7.711 -0.366 2
1 133 . 1 1 A 35 35 ARG CA C 550 54.270 55.130 -0.860 2
1 134 . 1 1 A 35 35 ARG CB C 550 33.070 30.592 2.478 2
1 135 . 1 1 A 35 35 ARG N N 550 118.030 117.157 0.873 2
1 136 . 1 1 A 36 36 GLY H H 551 10.496 8.045 2.451 2
1 137 . 1 1 A 36 36 GLY CA C 551 49.330 47.078 2.252 2
1 138 . 1 1 A 36 36 GLY N N 551 117.020 108.972 8.048 2
1 139 . 1 1 A 37 37 ARG H H 552 9.085 7.781 1.304 2
1 140 . 1 1 A 37 37 ARG CA C 552 59.050 56.262 2.788 2
1 141 . 1 1 A 37 37 ARG CB C 552 30.970 31.388 -0.418 2
1 142 . 1 1 A 37 37 ARG N N 552 118.560 121.336 -2.776 2
1 143 . 1 1 A 38 38 TRP CA C 553 54.470 55.381 -0.911 2
1 144 . 1 1 A 38 38 TRP CB C 553 33.380 33.307 0.073 2
1 145 . 1 1 A 39 39 LYS H H 554 8.432 8.671 -0.239 2
1 146 . 1 1 A 39 39 LYS CA C 554 55.700 55.243 0.457 2
1 147 . 1 1 A 39 39 LYS CB C 554 37.750 36.277 1.473 2
1 148 . 1 1 A 39 39 LYS N N 554 118.460 120.021 -1.561 2
1 149 . 1 1 A 40 40 CYS H H 555 9.272 8.736 0.536 2
1 150 . 1 1 A 40 40 CYS CA C 555 55.480 54.986 0.494 2
1 151 . 1 1 A 40 40 CYS CB C 555 49.550 46.707 2.843 2
1 152 . 1 1 A 40 40 CYS N N 555 119.770 122.096 -2.326 2
1 153 . 1 1 A 41 41 ASP H H 556 9.363 8.758 0.605 2
1 154 . 1 1 A 41 41 ASP CA C 556 55.740 50.624 5.116 2
1 155 . 1 1 A 41 41 ASP CB C 556 43.780 42.702 1.078 2
1 156 . 1 1 A 41 41 ASP N N 556 124.580 124.703 -0.123 2
1 157 . 1 1 A 42 42 PRO CA C 557 63.270 62.697 0.573 2
1 158 . 1 1 A 42 42 PRO CB C 557 33.980 32.433 1.547 2
1 159 . 1 1 A 43 43 VAL H H 558 8.078 8.209 -0.131 2
1 160 . 1 1 A 43 43 VAL CA C 558 60.080 59.944 0.136 2
1 161 . 1 1 A 43 43 VAL CB C 558 34.010 33.516 0.494 2
1 162 . 1 1 A 43 43 VAL N N 558 122.210 116.545 5.665 2
1 163 . 1 1 A 44 44 ASP H H 559 8.844 8.608 0.236 2
1 164 . 1 1 A 44 44 ASP CA C 559 56.070 54.620 1.450 2
1 165 . 1 1 A 44 44 ASP CB C 559 40.690 41.605 -0.915 2
1 166 . 1 1 A 44 44 ASP N N 559 124.760 123.164 1.596 2
1 167 . 1 1 A 45 45 GLN H H 560 7.784 8.613 -0.829 2
1 168 . 1 1 A 45 45 GLN CA C 560 54.100 54.544 -0.444 2
1 169 . 1 1 A 45 45 GLN CB C 560 29.750 31.482 -1.732 2
1 170 . 1 1 A 45 45 GLN N N 560 121.120 121.647 -0.527 2
1 171 . 1 1 A 46 46 CYS H H 561 9.511 8.566 0.945 2
1 172 . 1 1 A 46 46 CYS CA C 561 56.660 54.667 1.993 2
1 173 . 1 1 A 46 46 CYS CB C 561 45.270 45.090 0.180 2
1 174 . 1 1 A 46 46 CYS N N 561 115.880 118.564 -2.684 2
1 175 . 1 1 A 47 47 GLN H H 562 8.935 8.798 0.137 2
1 176 . 1 1 A 47 47 GLN CA C 562 53.590 53.872 -0.282 2
1 177 . 1 1 A 47 47 GLN CB C 562 31.150 31.375 -0.225 2
1 178 . 1 1 A 47 47 GLN N N 562 123.180 124.512 -1.332 2
1 179 . 1 1 A 48 48 ASP H H 563 8.080 8.489 -0.409 2
1 180 . 1 1 A 48 48 ASP CA C 563 53.690 54.280 -0.590 2
1 181 . 1 1 A 48 48 ASP CB C 563 42.140 41.822 0.318 2
1 182 . 1 1 A 48 48 ASP N N 563 126.670 126.993 -0.323 2
1 183 . 1 1 A 49 49 SER H H 564 7.769 8.940 -1.171 2
1 184 . 1 1 A 49 49 SER CA C 564 60.410 61.429 -1.019 2
1 185 . 1 1 A 49 49 SER CB C 564 63.070 63.154 -0.084 2
1 186 . 1 1 A 49 49 SER N N 564 121.770 122.038 -0.268 2
1 187 . 1 1 A 50 50 GLU H H 565 8.723 7.819 0.904 2
1 188 . 1 1 A 50 50 GLU CA C 565 58.820 58.456 0.364 2
1 189 . 1 1 A 50 50 GLU CB C 565 30.460 30.654 -0.194 2
1 190 . 1 1 A 50 50 GLU N N 565 121.580 121.601 -0.021 2
1 191 . 1 1 A 51 51 THR H H 566 7.639 7.983 -0.344 2
1 192 . 1 1 A 51 51 THR CA C 566 61.290 62.868 -1.578 2
1 193 . 1 1 A 51 51 THR CB C 566 70.620 70.379 0.241 2
1 194 . 1 1 A 51 51 THR N N 566 105.890 109.135 -3.245 2
1 195 . 1 1 A 52 52 GLY H H 567 8.052 7.910 0.142 2
1 196 . 1 1 A 52 52 GLY CA C 567 45.520 45.474 0.046 2
1 197 . 1 1 A 52 52 GLY N N 567 111.200 111.827 -0.627 2
1 198 . 1 1 A 53 53 THR H H 568 7.471 7.716 -0.245 2
1 199 . 1 1 A 53 53 THR CA C 568 63.420 62.693 0.727 2
1 200 . 1 1 A 53 53 THR CB C 568 69.460 69.025 0.435 2
1 201 . 1 1 A 53 53 THR N N 568 118.920 117.217 1.703 2
1 202 . 1 1 A 54 54 PHE H H 569 8.137 8.970 -0.833 2
1 203 . 1 1 A 54 54 PHE CA C 569 58.020 56.145 1.875 2
1 204 . 1 1 A 54 54 PHE CB C 569 40.760 40.778 -0.018 2
1 205 . 1 1 A 54 54 PHE N N 569 122.740 125.702 -2.962 2
1 206 . 1 1 A 55 55 TYR H H 570 9.028 8.892 0.136 2
1 207 . 1 1 A 55 55 TYR CA C 570 57.530 56.029 1.501 2
1 208 . 1 1 A 55 55 TYR CB C 570 42.590 41.621 0.969 2
1 209 . 1 1 A 55 55 TYR N N 570 121.560 120.524 1.036 2
1 210 . 1 1 A 56 56 GLN H H 571 9.277 8.632 0.645 2
1 211 . 1 1 A 56 56 GLN CA C 571 52.420 54.764 -2.344 2
1 212 . 1 1 A 56 56 GLN CB C 571 29.220 29.962 -0.742 2
1 213 . 1 1 A 56 56 GLN N N 571 119.660 121.409 -1.749 2
1 214 . 1 1 A 57 57 ILE H H 572 8.949 8.522 0.427 2
1 215 . 1 1 A 57 57 ILE CA C 572 64.670 64.132 0.538 2
1 216 . 1 1 A 57 57 ILE CB C 572 37.750 37.608 0.142 2
1 217 . 1 1 A 57 57 ILE N N 572 121.350 123.439 -2.089 2
1 218 . 1 1 A 58 58 GLY H H 573 8.786 8.996 -0.210 2
1 219 . 1 1 A 58 58 GLY CA C 573 44.320 44.615 -0.295 2
1 220 . 1 1 A 58 58 GLY N N 573 116.690 115.109 1.581 2
1 221 . 1 1 A 59 59 ASP H H 574 8.411 8.121 0.290 2
1 222 . 1 1 A 59 59 ASP CA C 574 54.640 54.814 -0.174 2
1 223 . 1 1 A 59 59 ASP CB C 574 42.130 41.594 0.536 2
1 224 . 1 1 A 59 59 ASP N N 574 121.820 122.175 -0.355 2
1 225 . 1 1 A 60 60 SER H H 575 8.262 8.697 -0.435 2
1 226 . 1 1 A 60 60 SER CA C 575 56.110 55.603 0.507 2
1 227 . 1 1 A 60 60 SER CB C 575 67.030 66.568 0.462 2
1 228 . 1 1 A 60 60 SER N N 575 111.750 112.992 -1.242 2
1 229 . 1 1 A 61 61 TRP H H 576 8.316 8.942 -0.626 2
1 230 . 1 1 A 61 61 TRP CA C 576 56.580 55.194 1.386 2
1 231 . 1 1 A 61 61 TRP CB C 576 31.750 31.768 -0.018 2
1 232 . 1 1 A 61 61 TRP N N 576 122.050 118.605 3.445 2
1 233 . 1 1 A 62 62 GLU H H 577 8.519 8.656 -0.137 2
1 234 . 1 1 A 62 62 GLU CA C 577 54.620 54.919 -0.299 2
1 235 . 1 1 A 62 62 GLU CB C 577 33.140 33.067 0.073 2
1 236 . 1 1 A 62 62 GLU N N 577 119.740 119.663 0.077 2
1 237 . 1 1 A 63 63 LYS H H 578 8.462 8.773 -0.311 2
1 238 . 1 1 A 63 63 LYS CA C 578 55.330 54.982 0.348 2
1 239 . 1 1 A 63 63 LYS CB C 578 36.490 35.864 0.626 2
1 240 . 1 1 A 63 63 LYS N N 578 120.100 123.431 -3.331 2
1 241 . 1 1 A 64 64 TYR H H 579 8.973 8.638 0.335 2
1 242 . 1 1 A 64 64 TYR CA C 579 57.200 55.468 1.732 2
1 243 . 1 1 A 64 64 TYR CB C 579 40.240 40.235 0.005 2
1 244 . 1 1 A 64 64 TYR N N 579 123.010 124.657 -1.647 2
1 245 . 1 1 A 65 65 VAL H H 580 8.986 8.331 0.655 2
1 246 . 1 1 A 65 65 VAL CA C 580 61.660 59.677 1.983 2
1 247 . 1 1 A 65 65 VAL CB C 580 33.590 35.082 -1.492 2
1 248 . 1 1 A 65 65 VAL N N 580 124.190 121.754 2.436 2
1 249 . 1 1 A 66 66 HIS H H 581 9.516 9.487 0.029 2
1 250 . 1 1 A 66 66 HIS CA C 581 56.950 57.026 -0.076 2
1 251 . 1 1 A 66 66 HIS CB C 581 28.760 27.462 1.298 2
1 252 . 1 1 A 66 66 HIS N N 581 127.720 119.152 8.568 2
1 253 . 1 1 A 67 67 GLY H H 582 8.453 8.768 -0.315 2
1 254 . 1 1 A 67 67 GLY CA C 582 45.590 46.495 -0.905 2
1 255 . 1 1 A 67 67 GLY N N 582 103.050 104.487 -1.437 2
1 256 . 1 1 A 68 68 VAL H H 583 7.899 7.556 0.343 2
1 257 . 1 1 A 68 68 VAL CA C 583 61.790 61.121 0.669 2
1 258 . 1 1 A 68 68 VAL CB C 583 33.980 35.256 -1.276 2
1 259 . 1 1 A 68 68 VAL N N 583 123.030 119.658 3.372 2
1 260 . 1 1 A 69 69 ARG H H 584 8.510 8.865 -0.355 2
1 261 . 1 1 A 69 69 ARG CA C 584 56.690 55.014 1.676 2
1 262 . 1 1 A 69 69 ARG CB C 584 31.710 32.690 -0.980 2
1 263 . 1 1 A 69 69 ARG N N 584 127.550 126.885 0.665 2
1 264 . 1 1 A 70 70 TYR H H 585 9.454 8.967 0.487 2
1 265 . 1 1 A 70 70 TYR CA C 585 56.700 56.528 0.172 2
1 266 . 1 1 A 70 70 TYR CB C 585 42.010 43.386 -1.376 2
1 267 . 1 1 A 70 70 TYR N N 585 125.490 122.222 3.268 2
1 268 . 1 1 A 71 71 GLN H H 586 8.948 8.831 0.117 2
1 269 . 1 1 A 71 71 GLN CA C 586 54.640 54.079 0.561 2
1 270 . 1 1 A 71 71 GLN CB C 586 31.560 31.913 -0.353 2
1 271 . 1 1 A 71 71 GLN N N 586 119.250 121.159 -1.909 2
1 272 . 1 1 A 72 72 CYS H H 587 9.213 8.983 0.230 2
1 273 . 1 1 A 72 72 CYS CA C 587 54.690 54.300 0.390 2
1 274 . 1 1 A 72 72 CYS CB C 587 45.440 45.348 0.092 2
1 275 . 1 1 A 72 72 CYS N N 587 127.160 123.254 3.906 2
1 276 . 1 1 A 73 73 TYR H H 588 8.240 8.824 -0.584 2
1 277 . 1 1 A 73 73 TYR CA C 588 56.600 56.569 0.031 2
1 278 . 1 1 A 73 73 TYR CB C 588 43.000 41.872 1.128 2
1 279 . 1 1 A 73 73 TYR N N 588 120.420 123.918 -3.498 2
1 280 . 1 1 A 74 74 CYS H H 589 7.698 8.631 -0.933 2
1 281 . 1 1 A 74 74 CYS CA C 589 54.030 54.394 -0.364 2
1 282 . 1 1 A 74 74 CYS CB C 589 38.410 43.937 -5.527 2
1 283 . 1 1 A 74 74 CYS N N 589 121.020 126.661 -5.641 2
1 284 . 1 1 A 75 75 TYR H H 590 9.033 8.818 0.215 2
1 285 . 1 1 A 75 75 TYR CA C 590 60.340 59.185 1.155 2
1 286 . 1 1 A 75 75 TYR CB C 590 40.280 39.386 0.894 2
1 287 . 1 1 A 75 75 TYR N N 590 128.710 126.517 2.193 2
1 288 . 1 1 A 76 76 GLY H H 591 9.097 8.192 0.905 2
1 289 . 1 1 A 76 76 GLY CA C 591 48.080 47.066 1.014 2
1 290 . 1 1 A 76 76 GLY N N 591 106.790 108.707 -1.917 2
1 291 . 1 1 A 77 77 ARG H H 592 8.628 8.739 -0.111 2
1 292 . 1 1 A 77 77 ARG CA C 592 58.260 57.159 1.101 2
1 293 . 1 1 A 77 77 ARG CB C 592 27.110 28.282 -1.172 2
1 294 . 1 1 A 77 77 ARG N N 592 121.870 121.078 0.792 2
1 295 . 1 1 A 78 78 GLY H H 593 9.885 8.559 1.326 2
1 296 . 1 1 A 78 78 GLY CA C 593 45.310 45.564 -0.254 2
1 297 . 1 1 A 78 78 GLY N N 593 109.410 105.168 4.242 2
1 298 . 1 1 A 79 79 ILE H H 594 7.615 7.518 0.097 2
1 299 . 1 1 A 79 79 ILE CA C 594 60.310 59.705 0.605 2
1 300 . 1 1 A 79 79 ILE CB C 594 40.480 38.209 2.271 2
1 301 . 1 1 A 79 79 ILE N N 594 113.310 116.604 -3.294 2
1 302 . 1 1 A 80 80 GLY H H 595 9.683 8.049 1.634 2
1 303 . 1 1 A 80 80 GLY CA C 595 49.460 46.862 2.598 2
1 304 . 1 1 A 80 80 GLY N N 595 117.950 111.122 6.828 2
1 305 . 1 1 A 81 81 GLU H H 596 9.336 7.868 1.468 2
1 306 . 1 1 A 81 81 GLU CA C 596 57.860 56.599 1.261 2
1 307 . 1 1 A 81 81 GLU N N 596 121.040 121.016 0.024 2
1 308 . 1 1 A 82 82 TRP CA C 597 54.450 54.955 -0.505 2
1 309 . 1 1 A 82 82 TRP CB C 597 34.220 33.678 0.542 2
1 310 . 1 1 A 83 83 HIS H H 598 8.444 8.781 -0.337 2
1 311 . 1 1 A 83 83 HIS CA C 598 55.230 54.715 0.515 2
1 312 . 1 1 A 83 83 HIS N N 598 114.650 117.266 -2.616 2
1 313 . 1 1 A 84 84 CYS CA C 599 55.490 54.718 0.772 2
1 314 . 1 1 A 84 84 CYS CB C 599 49.560 46.979 2.581 2
1 315 . 1 1 A 85 85 GLN H H 600 9.042 8.651 0.391 2
1 316 . 1 1 A 85 85 GLN CA C 600 52.770 52.450 0.320 2
1 317 . 1 1 A 85 85 GLN CB C 600 30.990 31.364 -0.374 2
1 318 . 1 1 A 85 85 GLN N N 600 120.470 120.441 0.029 2
1 319 . 1 1 A 86 86 PRO CA C 601 62.720 62.837 -0.117 2
1 320 . 1 1 A 86 86 PRO CB C 601 31.490 31.747 -0.257 2
1 321 . 1 1 A 87 87 LEU H H 602 8.399 8.196 0.203 2
1 322 . 1 1 A 87 87 LEU CA C 602 54.760 55.803 -1.043 2
1 323 . 1 1 A 87 87 LEU CB C 602 43.090 42.477 0.613 2
1 324 . 1 1 A 87 87 LEU N N 602 124.630 123.283 1.347 2
1 325 . 1 1 A 88 88 GLN H H 603 8.416 8.687 -0.271 2
1 326 . 1 1 A 88 88 GLN CA C 603 55.560 54.094 1.466 2
1 327 . 1 1 A 88 88 GLN CB C 603 29.910 32.008 -2.098 2
1 328 . 1 1 A 88 88 GLN N N 603 122.350 125.443 -3.093 2
1 329 . 1 1 A 89 89 THR H H 604 8.104 8.755 -0.651 2
1 330 . 1 1 A 89 89 THR CA C 604 61.730 62.423 -0.693 2
1 331 . 1 1 A 89 89 THR CB C 604 70.100 69.610 0.490 2
1 332 . 1 1 A 89 89 THR N N 604 115.720 122.980 -7.260 2
1 333 . 1 1 A 90 90 TYR H H 605 8.294 8.602 -0.308 2
1 334 . 1 1 A 90 90 TYR CA C 605 55.780 56.068 -0.288 2
1 335 . 1 1 A 90 90 TYR CB C 605 38.470 41.112 -2.642 2
1 336 . 1 1 A 90 90 TYR N N 605 123.310 125.370 -2.060 2
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