data_16293_sparta save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16293 _Entry.PDB_ID 2KIS _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 7 _Entity_delta_chem_shifts.Best_conformer 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 1 . 1 1 1 A 2 2 ALA H H 614 8.560 8.696 -0.136 1 1 2 . 1 1 1 A 2 2 ALA HA H 614 4.296 3.999 0.297 1 1 6 . 1 1 1 A 2 2 ALA CA C 614 52.718 53.336 -0.618 1 1 7 . 1 1 1 A 2 2 ALA CB C 614 19.861 17.443 2.418 1 1 8 . 1 1 1 A 3 3 MET H H 615 8.554 8.454 0.100 1 1 9 . 1 1 1 A 3 3 MET HA H 615 4.397 4.300 0.097 1 1 13 . 1 1 1 A 3 3 MET CA C 615 55.892 56.150 -0.258 1 1 14 . 1 1 1 A 3 3 MET CB C 615 32.332 31.115 1.217 1 1 16 . 1 1 1 A 4 4 GLY H H 616 8.503 8.143 0.360 1 1 17 . 1 1 1 A 4 4 GLY HA2 H 616 3.957 3.973 -0.016 1 1 18 . 1 1 1 A 4 4 GLY CA C 616 45.064 45.545 -0.481 1 1 19 . 1 1 1 A 5 5 SER H H 617 8.468 8.355 0.113 1 1 20 . 1 1 1 A 5 5 SER HA H 617 4.354 4.585 -0.231 1 1 23 . 1 1 1 A 5 5 SER CA C 617 58.505 60.174 -1.669 1 1 24 . 1 1 1 A 5 5 SER CB C 617 64.666 63.667 0.999 1 1 25 . 1 1 1 A 6 6 LEU H H 618 8.773 8.068 0.705 1 1 26 . 1 1 1 A 6 6 LEU HA H 618 3.939 4.181 -0.242 1 1 36 . 1 1 1 A 6 6 LEU CA C 618 58.879 56.840 2.039 1 1 37 . 1 1 1 A 6 6 LEU CB C 618 41.517 42.539 -1.022 1 1 41 . 1 1 1 A 7 7 GLU H H 619 8.700 8.507 0.193 1 1 42 . 1 1 1 A 7 7 GLU HA H 619 3.822 3.990 -0.168 1 1 46 . 1 1 1 A 7 7 GLU CA C 619 60.537 59.594 0.943 1 1 47 . 1 1 1 A 7 7 GLU CB C 619 29.382 29.393 -0.011 1 1 49 . 1 1 1 A 8 8 ALA H H 620 7.936 8.220 -0.284 1 1 50 . 1 1 1 A 8 8 ALA HA H 620 4.111 4.111 0.000 1 1 54 . 1 1 1 A 8 8 ALA CA C 620 55.332 55.185 0.147 1 1 55 . 1 1 1 A 8 8 ALA CB C 620 18.741 18.065 0.676 1 1 56 . 1 1 1 A 9 9 ARG H H 621 8.378 7.880 0.498 1 1 57 . 1 1 1 A 9 9 ARG HA H 621 4.026 4.142 -0.116 1 1 65 . 1 1 1 A 9 9 ARG CA C 621 60.559 59.292 1.267 1 1 66 . 1 1 1 A 9 9 ARG CB C 621 30.689 30.038 0.651 1 1 69 . 1 1 1 A 10 10 MET H H 622 8.972 8.399 0.573 1 1 70 . 1 1 1 A 10 10 MET HA H 622 3.938 4.371 -0.433 1 1 78 . 1 1 1 A 10 10 MET CA C 622 60.746 57.846 2.900 1 1 79 . 1 1 1 A 10 10 MET CB C 622 33.293 32.343 0.950 1 1 82 . 1 1 1 A 11 11 LYS H H 623 7.762 7.844 -0.082 1 1 83 . 1 1 1 A 11 11 LYS HA H 623 4.008 4.229 -0.221 1 1 89 . 1 1 1 A 11 11 LYS CA C 623 59.812 58.963 0.849 1 1 90 . 1 1 1 A 11 11 LYS CB C 623 32.369 32.522 -0.153 1 1 94 . 1 1 1 A 12 12 GLN H H 624 7.820 8.385 -0.565 1 1 95 . 1 1 1 A 12 12 GLN HA H 624 4.112 4.109 0.003 1 1 102 . 1 1 1 A 12 12 GLN CA C 624 59.626 58.803 0.823 1 1 103 . 1 1 1 A 12 12 GLN CB C 624 30.316 30.100 0.216 1 1 105 . 1 1 1 A 13 13 PHE H H 625 8.269 8.072 0.197 1 1 106 . 1 1 1 A 13 13 PHE HA H 625 3.801 4.132 -0.331 1 1 114 . 1 1 1 A 13 13 PHE CA C 625 61.679 61.360 0.319 1 1 115 . 1 1 1 A 13 13 PHE CB C 625 40.770 39.361 1.409 1 1 119 . 1 1 1 A 14 14 LYS H H 626 8.514 8.045 0.469 1 1 120 . 1 1 1 A 14 14 LYS HA H 626 3.642 3.988 -0.346 1 1 126 . 1 1 1 A 14 14 LYS CA C 626 61.119 60.133 0.986 1 1 127 . 1 1 1 A 14 14 LYS CB C 626 32.369 32.272 0.097 1 1 131 . 1 1 1 A 15 15 ASP H H 627 8.586 8.370 0.216 1 1 132 . 1 1 1 A 15 15 ASP HA H 627 4.293 4.280 0.013 1 1 135 . 1 1 1 A 15 15 ASP CA C 627 57.385 57.795 -0.410 1 1 136 . 1 1 1 A 15 15 ASP CB C 627 39.650 41.526 -1.876 1 1 137 . 1 1 1 A 16 16 MET H H 628 7.744 7.770 -0.026 1 1 138 . 1 1 1 A 16 16 MET HA H 628 3.647 3.973 -0.326 1 1 146 . 1 1 1 A 16 16 MET CA C 628 59.626 58.454 1.172 1 1 147 . 1 1 1 A 16 16 MET CB C 628 31.050 32.245 -1.195 1 1 150 . 1 1 1 A 17 17 LEU H H 629 7.522 7.918 -0.396 1 1 151 . 1 1 1 A 17 17 LEU HA H 629 3.325 3.721 -0.396 1 1 160 . 1 1 1 A 17 17 LEU CA C 629 58.132 57.511 0.621 1 1 161 . 1 1 1 A 17 17 LEU CB C 629 39.837 40.990 -1.153 1 1 165 . 1 1 1 A 18 18 LEU H H 630 6.961 7.596 -0.635 1 1 166 . 1 1 1 A 18 18 LEU HA H 630 4.374 4.228 0.146 1 1 175 . 1 1 1 A 18 18 LEU CA C 630 57.759 56.574 1.185 1 1 176 . 1 1 1 A 18 18 LEU CB C 630 42.824 42.241 0.583 1 1 180 . 1 1 1 A 19 19 GLU H H 631 8.539 7.959 0.580 1 1 181 . 1 1 1 A 19 19 GLU HA H 631 3.863 4.131 -0.268 1 1 186 . 1 1 1 A 19 19 GLU CA C 631 59.439 59.139 0.300 1 1 187 . 1 1 1 A 19 19 GLU CB C 631 30.876 30.498 0.378 1 1 189 . 1 1 1 A 20 20 ARG H H 632 8.380 7.720 0.660 1 1 190 . 1 1 1 A 20 20 ARG HA H 632 4.259 4.330 -0.071 1 1 197 . 1 1 1 A 20 20 ARG CA C 632 54.025 55.697 -1.672 1 1 198 . 1 1 1 A 20 20 ARG CB C 632 29.569 31.023 -1.454 1 1 201 . 1 1 1 A 21 21 GLY H H 633 7.683 7.502 0.181 1 1 202 . 1 1 1 A 21 21 GLY HA2 H 633 3.830 3.924 -0.094 1 1 203 . 1 1 1 A 21 21 GLY CA C 633 47.118 46.698 0.420 1 1 204 . 1 1 1 A 22 22 VAL H H 634 8.098 7.973 0.125 1 1 205 . 1 1 1 A 22 22 VAL HA H 634 3.796 4.466 -0.670 1 1 213 . 1 1 1 A 22 22 VAL CA C 634 64.106 61.707 2.399 1 1 214 . 1 1 1 A 22 22 VAL CB C 634 30.876 29.669 1.207 1 1 217 . 1 1 1 A 23 23 SER H H 635 9.022 8.379 0.643 1 1 218 . 1 1 1 A 23 23 SER HA H 635 4.489 4.014 0.475 1 1 221 . 1 1 1 A 23 23 SER CA C 635 57.199 58.913 -1.714 1 1 222 . 1 1 1 A 23 23 SER CB C 635 64.479 63.322 1.157 1 1 223 . 1 1 1 A 24 24 ALA H H 636 8.918 8.344 0.574 1 1 224 . 1 1 1 A 24 24 ALA HA H 636 3.996 4.174 -0.178 1 1 228 . 1 1 1 A 24 24 ALA CA C 636 52.345 53.349 -1.004 1 1 229 . 1 1 1 A 24 24 ALA CB C 636 19.301 17.858 1.443 1 1 230 . 1 1 1 A 25 25 PHE H H 637 8.119 6.907 1.212 1 1 231 . 1 1 1 A 25 25 PHE HA H 637 4.702 4.819 -0.117 1 1 238 . 1 1 1 A 25 25 PHE CA C 637 56.639 55.976 0.663 1 1 239 . 1 1 1 A 25 25 PHE CB C 637 38.903 38.721 0.182 1 1 244 . 1 1 1 A 26 26 SER H H 638 7.800 8.160 -0.360 1 1 245 . 1 1 1 A 26 26 SER HA H 638 4.818 5.130 -0.312 1 1 248 . 1 1 1 A 26 26 SER CB C 638 64.666 67.299 -2.633 1 1 249 . 1 1 1 A 27 27 THR H H 639 8.881 8.539 0.342 1 1 250 . 1 1 1 A 27 27 THR HA H 639 4.943 4.721 0.222 1 1 255 . 1 1 1 A 27 27 THR CA C 639 59.252 61.144 -1.892 1 1 256 . 1 1 1 A 27 27 THR CB C 639 72.880 69.777 3.103 1 1 258 . 1 1 1 A 28 28 TRP H H 640 9.322 9.233 0.089 1 1 259 . 1 1 1 A 28 28 TRP HA H 640 3.552 3.997 -0.445 1 1 267 . 1 1 1 A 28 28 TRP CA C 640 60.186 60.871 -0.685 1 1 268 . 1 1 1 A 28 28 TRP CB C 640 29.948 29.593 0.355 1 1 274 . 1 1 1 A 29 29 GLU H H 641 8.839 8.168 0.671 1 1 275 . 1 1 1 A 29 29 GLU HA H 641 3.573 3.875 -0.302 1 1 280 . 1 1 1 A 29 29 GLU CA C 641 60.746 59.206 1.540 1 1 281 . 1 1 1 A 29 29 GLU CB C 641 29.196 29.519 -0.323 1 1 283 . 1 1 1 A 30 30 LYS H H 642 7.667 7.476 0.191 1 1 284 . 1 1 1 A 30 30 LYS HA H 642 4.118 4.060 0.058 1 1 291 . 1 1 1 A 30 30 LYS CA C 642 58.879 59.628 -0.749 1 1 292 . 1 1 1 A 30 30 LYS CB C 642 33.293 31.929 1.364 1 1 296 . 1 1 1 A 31 31 GLU H H 643 7.748 7.769 -0.021 1 1 297 . 1 1 1 A 31 31 GLU HA H 643 4.047 3.809 0.238 1 1 302 . 1 1 1 A 31 31 GLU CA C 643 56.265 58.946 -2.681 1 1 303 . 1 1 1 A 31 31 GLU CB C 643 31.623 29.174 2.449 1 1 305 . 1 1 1 A 32 32 LEU H H 644 7.218 7.179 0.039 1 1 306 . 1 1 1 A 32 32 LEU HA H 644 3.140 3.286 -0.146 1 1 316 . 1 1 1 A 32 32 LEU CA C 644 58.132 57.703 0.429 1 1 317 . 1 1 1 A 32 32 LEU CB C 644 41.890 41.363 0.527 1 1 321 . 1 1 1 A 33 33 HIS H H 645 8.471 7.902 0.569 1 1 322 . 1 1 1 A 33 33 HIS HA H 645 4.005 4.305 -0.300 1 1 327 . 1 1 1 A 33 33 HIS CA C 645 58.505 59.062 -0.557 1 1 328 . 1 1 1 A 33 33 HIS CB C 645 28.449 28.833 -0.384 1 1 331 . 1 1 1 A 34 34 LYS H H 646 7.429 7.020 0.409 1 1 332 . 1 1 1 A 34 34 LYS HA H 646 3.816 3.756 0.060 1 1 340 . 1 1 1 A 34 34 LYS CA C 646 58.505 59.355 -0.850 1 1 341 . 1 1 1 A 34 34 LYS CB C 646 34.615 32.431 2.184 1 1 345 . 1 1 1 A 35 35 ILE H H 647 7.152 7.746 -0.594 1 1 346 . 1 1 1 A 35 35 ILE HA H 647 4.156 3.957 0.199 1 1 354 . 1 1 1 A 35 35 ILE CA C 647 61.492 63.426 -1.934 1 1 355 . 1 1 1 A 35 35 ILE CB C 647 40.957 38.289 2.668 1 1 358 . 1 1 1 A 36 36 VAL H H 648 6.892 8.221 -1.329 1 1 359 . 1 1 1 A 36 36 VAL HA H 648 2.231 3.608 -1.377 1 1 367 . 1 1 1 A 36 36 VAL CA C 648 63.733 65.174 -1.441 1 1 368 . 1 1 1 A 36 36 VAL CB C 648 31.436 30.913 0.523 1 1 371 . 1 1 1 A 37 37 PHE H H 649 7.254 7.731 -0.477 1 1 372 . 1 1 1 A 37 37 PHE HA H 649 4.629 4.343 0.286 1 1 378 . 1 1 1 A 37 37 PHE CA C 649 56.078 60.784 -4.706 1 1 379 . 1 1 1 A 37 37 PHE CB C 649 38.717 38.524 0.193 1 1 383 . 1 1 1 A 38 38 ASP H H 650 7.527 8.175 -0.648 1 1 384 . 1 1 1 A 38 38 ASP HA H 650 4.690 5.027 -0.337 1 1 387 . 1 1 1 A 38 38 ASP CA C 650 51.971 50.534 1.437 1 1 388 . 1 1 1 A 38 38 ASP CB C 650 44.055 42.941 1.114 1 1 389 . 1 1 1 A 39 39 PRO HA H 651 4.267 4.537 -0.270 1 1 395 . 1 1 1 A 39 39 PRO CA C 651 65.599 64.018 1.581 1 1 396 . 1 1 1 A 39 39 PRO CB C 651 32.556 32.314 0.242 1 1 399 . 1 1 1 A 40 40 ARG H H 652 9.454 8.809 0.645 1 1 400 . 1 1 1 A 40 40 ARG HA H 652 3.978 4.236 -0.258 1 1 408 . 1 1 1 A 40 40 ARG CA C 652 58.505 57.788 0.717 1 1 409 . 1 1 1 A 40 40 ARG CB C 652 30.129 29.292 0.837 1 1 412 . 1 1 1 A 41 41 TYR H H 653 8.320 8.166 0.154 1 1 413 . 1 1 1 A 41 41 TYR HA H 653 4.145 3.986 0.159 1 1 419 . 1 1 1 A 41 41 TYR CA C 653 61.119 60.171 0.948 1 1 420 . 1 1 1 A 41 41 TYR CB C 653 40.127 39.170 0.957 1 1 423 . 1 1 1 A 42 42 LEU H H 654 6.993 7.509 -0.516 1 1 424 . 1 1 1 A 42 42 LEU HA H 654 4.081 4.452 -0.371 1 1 433 . 1 1 1 A 42 42 LEU CA C 654 54.772 54.451 0.321 1 1 434 . 1 1 1 A 42 42 LEU CB C 654 41.890 41.840 0.050 1 1 438 . 1 1 1 A 43 43 LEU H H 655 7.492 8.073 -0.581 1 1 439 . 1 1 1 A 43 43 LEU HA H 655 4.053 4.226 -0.173 1 1 449 . 1 1 1 A 43 43 LEU CA C 655 56.452 57.672 -1.220 1 1 450 . 1 1 1 A 43 43 LEU CB C 655 43.757 42.187 1.570 1 1 454 . 1 1 1 A 44 44 LEU H H 656 6.524 7.743 -1.219 1 1 455 . 1 1 1 A 44 44 LEU HA H 656 4.570 4.132 0.438 1 1 465 . 1 1 1 A 44 44 LEU CA C 656 51.971 54.491 -2.520 1 1 466 . 1 1 1 A 44 44 LEU CB C 656 45.437 42.253 3.184 1 1 470 . 1 1 1 A 45 45 ASN H H 657 8.812 8.857 -0.045 1 1 471 . 1 1 1 A 45 45 ASN HA H 657 4.677 4.840 -0.163 1 1 476 . 1 1 1 A 45 45 ASN CA C 657 51.411 51.718 -0.307 1 1 477 . 1 1 1 A 45 45 ASN CB C 657 36.482 38.048 -1.566 1 1 478 . 1 1 1 A 46 46 PRO HA H 658 4.678 4.208 0.470 1 1 484 . 1 1 1 A 46 46 PRO CB C 658 32.369 31.807 0.562 1 1 487 . 1 1 1 A 47 47 LYS H H 659 7.930 7.869 0.061 1 1 488 . 1 1 1 A 47 47 LYS HA H 659 3.795 4.131 -0.336 1 1 494 . 1 1 1 A 47 47 LYS CA C 659 59.355 58.984 0.371 1 1 495 . 1 1 1 A 47 47 LYS CB C 659 32.369 32.935 -0.566 1 1 499 . 1 1 1 A 48 48 GLU H H 660 7.927 8.291 -0.364 1 1 500 . 1 1 1 A 48 48 GLU HA H 660 3.780 4.032 -0.252 1 1 505 . 1 1 1 A 48 48 GLU CA C 660 58.505 59.073 -0.568 1 1 506 . 1 1 1 A 48 48 GLU CB C 660 31.249 29.087 2.162 1 1 508 . 1 1 1 A 49 49 ARG H H 661 8.427 8.227 0.200 1 1 509 . 1 1 1 A 49 49 ARG HA H 661 3.792 3.790 0.002 1 1 515 . 1 1 1 A 49 49 ARG CA C 661 59.626 58.388 1.238 1 1 516 . 1 1 1 A 49 49 ARG CB C 661 31.249 29.376 1.873 1 1 519 . 1 1 1 A 50 50 LYS H H 662 6.770 7.982 -1.212 1 1 520 . 1 1 1 A 50 50 LYS HA H 662 3.416 3.814 -0.398 1 1 529 . 1 1 1 A 50 50 LYS CA C 662 58.505 59.237 -0.732 1 1 530 . 1 1 1 A 50 50 LYS CB C 662 31.996 31.972 0.024 1 1 534 . 1 1 1 A 51 51 GLN H H 663 7.507 7.714 -0.207 1 1 535 . 1 1 1 A 51 51 GLN HA H 663 4.006 4.078 -0.072 1 1 541 . 1 1 1 A 51 51 GLN CA C 663 59.252 58.563 0.689 1 1 542 . 1 1 1 A 51 51 GLN CB C 663 28.822 28.370 0.452 1 1 544 . 1 1 1 A 52 52 VAL H H 664 8.038 7.789 0.249 1 1 545 . 1 1 1 A 52 52 VAL HA H 664 3.640 3.756 -0.116 1 1 553 . 1 1 1 A 52 52 VAL CA C 664 66.533 66.121 0.412 1 1 554 . 1 1 1 A 52 52 VAL CB C 664 31.623 31.687 -0.064 1 1 557 . 1 1 1 A 53 53 PHE H H 665 8.756 7.914 0.842 1 1 558 . 1 1 1 A 53 53 PHE HA H 665 4.196 4.401 -0.205 1 1 564 . 1 1 1 A 53 53 PHE CA C 665 62.613 61.511 1.102 1 1 565 . 1 1 1 A 53 53 PHE CB C 665 40.397 39.291 1.106 1 1 568 . 1 1 1 A 54 54 ASP H H 666 9.000 8.188 0.812 1 1 569 . 1 1 1 A 54 54 ASP HA H 666 4.264 4.070 0.194 1 1 572 . 1 1 1 A 54 54 ASP CA C 666 57.572 57.401 0.171 1 1 573 . 1 1 1 A 54 54 ASP CB C 666 39.837 41.470 -1.633 1 1 574 . 1 1 1 A 55 55 GLN H H 667 7.619 7.913 -0.294 1 1 575 . 1 1 1 A 55 55 GLN HA H 667 4.027 4.125 -0.098 1 1 581 . 1 1 1 A 55 55 GLN CA C 667 58.692 58.511 0.181 1 1 582 . 1 1 1 A 55 55 GLN CB C 667 28.822 28.951 -0.129 1 1 584 . 1 1 1 A 56 56 TYR H H 668 8.525 7.898 0.627 1 1 585 . 1 1 1 A 56 56 TYR HA H 668 4.095 4.197 -0.102 1 1 592 . 1 1 1 A 56 56 TYR CA C 668 61.306 61.374 -0.068 1 1 593 . 1 1 1 A 56 56 TYR CB C 668 39.277 38.519 0.758 1 1 596 . 1 1 1 A 57 57 VAL H H 669 8.518 8.173 0.345 1 1 597 . 1 1 1 A 57 57 VAL HA H 669 3.076 3.557 -0.481 1 1 605 . 1 1 1 A 57 57 VAL CA C 669 66.720 66.216 0.504 1 1 606 . 1 1 1 A 57 57 VAL CB C 669 31.788 30.812 0.976 1 1 609 . 1 1 1 A 58 58 LYS H H 670 7.401 7.637 -0.236 1 1 610 . 1 1 1 A 58 58 LYS HA H 670 3.991 4.031 -0.040 1 1 616 . 1 1 1 A 58 58 LYS CA C 670 58.505 59.420 -0.915 1 1 617 . 1 1 1 A 58 58 LYS CB C 670 32.929 32.310 0.619 1 1 621 . 1 1 1 A 59 59 THR H H 671 7.976 7.545 0.431 1 1 622 . 1 1 1 A 59 59 THR HA H 671 3.960 3.947 0.013 1 1 627 . 1 1 1 A 59 59 THR CA C 671 65.599 65.261 0.338 1 1 628 . 1 1 1 A 59 59 THR CB C 671 69.327 68.811 0.516 1 1 630 . 1 1 1 A 60 60 ARG H H 672 8.262 8.029 0.233 1 1 631 . 1 1 1 A 60 60 ARG HA H 672 3.889 3.780 0.109 1 1 639 . 1 1 1 A 60 60 ARG CA C 672 57.572 59.258 -1.686 1 1 640 . 1 1 1 A 60 60 ARG CB C 672 29.584 29.578 0.006 1 1 643 . 1 1 1 A 61 61 ALA H H 673 7.955 7.656 0.299 1 1 644 . 1 1 1 A 61 61 ALA HA H 673 3.816 4.093 -0.277 1 1 648 . 1 1 1 A 61 61 ALA CA C 673 55.332 55.181 0.151 1 1 649 . 1 1 1 A 61 61 ALA CB C 673 18.566 18.111 0.455 1 1 650 . 1 1 1 A 62 62 GLU H H 674 7.286 7.750 -0.464 1 1 651 . 1 1 1 A 62 62 GLU HA H 674 4.029 3.993 0.036 1 1 656 . 1 1 1 A 62 62 GLU CA C 674 58.692 59.612 -0.920 1 1 657 . 1 1 1 A 62 62 GLU CB C 674 29.575 29.366 0.209 1 1 659 . 1 1 1 A 63 63 GLU H H 675 7.851 7.478 0.373 1 1 660 . 1 1 1 A 63 63 GLU HA H 675 4.031 4.177 -0.146 1 1 664 . 1 1 1 A 63 63 GLU CA C 675 58.879 59.015 -0.136 1 1 665 . 1 1 1 A 63 63 GLU CB C 675 30.316 30.022 0.294 1 1 667 . 1 1 1 A 64 64 GLU H H 676 8.266 8.674 -0.408 1 1 668 . 1 1 1 A 64 64 GLU HA H 676 4.026 4.341 -0.315 1 1 673 . 1 1 1 A 64 64 GLU CA C 676 58.879 58.438 0.441 1 1 674 . 1 1 1 A 64 64 GLU CB C 676 30.135 28.214 1.921 1 1 676 . 1 1 1 A 65 65 ARG H H 677 7.906 7.886 0.020 1 1 677 . 1 1 1 A 65 65 ARG HA H 677 4.093 4.195 -0.102 1 1 683 . 1 1 1 A 65 65 ARG CA C 677 58.132 58.629 -0.497 1 1 684 . 1 1 1 A 65 65 ARG CB C 677 30.695 30.497 0.198 1 1 687 . 1 1 1 A 66 66 ARG H H 678 7.801 7.953 -0.152 1 1 688 . 1 1 1 A 66 66 ARG HA H 678 4.094 4.054 0.040 1 1 693 . 1 1 1 A 66 66 ARG CA C 678 57.759 58.644 -0.885 1 1 694 . 1 1 1 A 66 66 ARG CB C 678 31.063 29.946 1.117 1 1 697 . 1 1 1 A 67 67 GLU H H 679 8.092 7.629 0.463 1 1 698 . 1 1 1 A 67 67 GLU HA H 679 4.110 4.300 -0.190 1 1 702 . 1 1 1 A 67 67 GLU CA C 679 57.385 58.335 -0.950 1 1 703 . 1 1 1 A 67 67 GLU CB C 679 30.135 30.203 -0.068 1 1 705 . 1 1 1 A 68 68 LYS H H 680 8.075 7.592 0.483 1 1 706 . 1 1 1 A 68 68 LYS HA H 680 4.198 4.562 -0.364 1 1 711 . 1 1 1 A 68 68 LYS CA C 680 56.825 55.261 1.564 1 1 712 . 1 1 1 A 68 68 LYS CB C 680 32.929 33.566 -0.637 1 1 715 . 1 1 1 A 69 69 LYS H H 681 8.130 8.019 0.111 1 1 716 . 1 1 1 A 69 69 LYS HA H 681 4.222 3.945 0.277 1 1 721 . 1 1 1 A 69 69 LYS CA C 681 56.639 57.494 -0.855 1 1 722 . 1 1 1 A 69 69 LYS CB C 681 33.303 30.320 2.983 1 1 725 . 1 1 1 A 70 70 ASN H H 682 8.334 8.574 -0.240 1 1 726 . 1 1 1 A 70 70 ASN HA H 682 4.638 4.630 0.008 1 1 730 . 1 1 1 A 70 70 ASN CA C 682 53.465 55.869 -2.404 1 1 731 . 1 1 1 A 70 70 ASN CB C 682 39.277 38.038 1.239 1 1 1 . 2 1 1 A 2 2 ALA H H 614 8.560 7.601 0.959 1 1 2 . 2 1 1 A 2 2 ALA HA H 614 4.296 4.363 -0.067 1 1 6 . 2 1 1 A 2 2 ALA CA C 614 52.718 52.517 0.201 1 1 7 . 2 1 1 A 2 2 ALA CB C 614 19.861 20.036 -0.175 1 1 8 . 2 1 1 A 3 3 MET H H 615 8.554 7.789 0.765 1 1 9 . 2 1 1 A 3 3 MET HA H 615 4.397 4.872 -0.475 1 1 13 . 2 1 1 A 3 3 MET CA C 615 55.892 54.325 1.567 1 1 14 . 2 1 1 A 3 3 MET CB C 615 32.332 33.834 -1.502 1 1 16 . 2 1 1 A 4 4 GLY H H 616 8.503 8.810 -0.307 1 1 17 . 2 1 1 A 4 4 GLY HA2 H 616 3.957 4.190 -0.233 1 1 18 . 2 1 1 A 4 4 GLY CA C 616 45.064 45.265 -0.201 1 1 19 . 2 1 1 A 5 5 SER H H 617 8.468 8.204 0.264 1 1 20 . 2 1 1 A 5 5 SER HA H 617 4.354 4.103 0.251 1 1 23 . 2 1 1 A 5 5 SER CA C 617 58.505 60.812 -2.307 1 1 24 . 2 1 1 A 5 5 SER CB C 617 64.666 61.806 2.860 1 1 25 . 2 1 1 A 6 6 LEU H H 618 8.773 8.357 0.416 1 1 26 . 2 1 1 A 6 6 LEU HA H 618 3.939 4.149 -0.210 1 1 36 . 2 1 1 A 6 6 LEU CA C 618 58.879 57.126 1.753 1 1 37 . 2 1 1 A 6 6 LEU CB C 618 41.517 42.136 -0.619 1 1 41 . 2 1 1 A 7 7 GLU H H 619 8.700 8.284 0.416 1 1 42 . 2 1 1 A 7 7 GLU HA H 619 3.822 3.979 -0.157 1 1 46 . 2 1 1 A 7 7 GLU CA C 619 60.537 59.243 1.294 1 1 47 . 2 1 1 A 7 7 GLU CB C 619 29.382 29.226 0.156 1 1 49 . 2 1 1 A 8 8 ALA H H 620 7.936 8.139 -0.203 1 1 50 . 2 1 1 A 8 8 ALA HA H 620 4.111 4.121 -0.010 1 1 54 . 2 1 1 A 8 8 ALA CA C 620 55.332 54.885 0.447 1 1 55 . 2 1 1 A 8 8 ALA CB C 620 18.741 18.466 0.275 1 1 56 . 2 1 1 A 9 9 ARG H H 621 8.378 7.922 0.456 1 1 57 . 2 1 1 A 9 9 ARG HA H 621 4.026 4.149 -0.123 1 1 65 . 2 1 1 A 9 9 ARG CA C 621 60.559 58.866 1.693 1 1 66 . 2 1 1 A 9 9 ARG CB C 621 30.689 29.900 0.789 1 1 69 . 2 1 1 A 10 10 MET H H 622 8.972 8.459 0.513 1 1 70 . 2 1 1 A 10 10 MET HA H 622 3.938 4.451 -0.513 1 1 78 . 2 1 1 A 10 10 MET CA C 622 60.746 57.116 3.630 1 1 79 . 2 1 1 A 10 10 MET CB C 622 33.293 31.864 1.429 1 1 82 . 2 1 1 A 11 11 LYS H H 623 7.762 7.967 -0.205 1 1 83 . 2 1 1 A 11 11 LYS HA H 623 4.008 4.250 -0.242 1 1 89 . 2 1 1 A 11 11 LYS CA C 623 59.812 59.029 0.783 1 1 90 . 2 1 1 A 11 11 LYS CB C 623 32.369 32.693 -0.324 1 1 94 . 2 1 1 A 12 12 GLN H H 624 7.820 8.375 -0.555 1 1 95 . 2 1 1 A 12 12 GLN HA H 624 4.112 4.140 -0.028 1 1 102 . 2 1 1 A 12 12 GLN CA C 624 59.626 58.785 0.841 1 1 103 . 2 1 1 A 12 12 GLN CB C 624 30.316 29.489 0.827 1 1 105 . 2 1 1 A 13 13 PHE H H 625 8.269 8.067 0.202 1 1 106 . 2 1 1 A 13 13 PHE HA H 625 3.801 4.155 -0.354 1 1 114 . 2 1 1 A 13 13 PHE CA C 625 61.679 61.248 0.431 1 1 115 . 2 1 1 A 13 13 PHE CB C 625 40.770 39.462 1.308 1 1 119 . 2 1 1 A 14 14 LYS H H 626 8.514 8.085 0.429 1 1 120 . 2 1 1 A 14 14 LYS HA H 626 3.642 3.998 -0.356 1 1 126 . 2 1 1 A 14 14 LYS CA C 626 61.119 60.159 0.960 1 1 127 . 2 1 1 A 14 14 LYS CB C 626 32.369 32.307 0.062 1 1 131 . 2 1 1 A 15 15 ASP H H 627 8.586 8.365 0.221 1 1 132 . 2 1 1 A 15 15 ASP HA H 627 4.293 4.301 -0.008 1 1 135 . 2 1 1 A 15 15 ASP CA C 627 57.385 57.866 -0.481 1 1 136 . 2 1 1 A 15 15 ASP CB C 627 39.650 41.601 -1.951 1 1 137 . 2 1 1 A 16 16 MET H H 628 7.744 7.719 0.025 1 1 138 . 2 1 1 A 16 16 MET HA H 628 3.647 4.046 -0.399 1 1 146 . 2 1 1 A 16 16 MET CA C 628 59.626 58.266 1.360 1 1 147 . 2 1 1 A 16 16 MET CB C 628 31.050 32.288 -1.238 1 1 150 . 2 1 1 A 17 17 LEU H H 629 7.522 7.950 -0.428 1 1 151 . 2 1 1 A 17 17 LEU HA H 629 3.325 3.705 -0.380 1 1 160 . 2 1 1 A 17 17 LEU CA C 629 58.132 57.506 0.626 1 1 161 . 2 1 1 A 17 17 LEU CB C 629 39.837 41.031 -1.194 1 1 165 . 2 1 1 A 18 18 LEU H H 630 6.961 7.506 -0.545 1 1 166 . 2 1 1 A 18 18 LEU HA H 630 4.374 4.240 0.134 1 1 175 . 2 1 1 A 18 18 LEU CA C 630 57.759 56.386 1.373 1 1 176 . 2 1 1 A 18 18 LEU CB C 630 42.824 41.864 0.960 1 1 180 . 2 1 1 A 19 19 GLU H H 631 8.539 8.086 0.453 1 1 181 . 2 1 1 A 19 19 GLU HA H 631 3.863 4.041 -0.178 1 1 186 . 2 1 1 A 19 19 GLU CA C 631 59.439 59.715 -0.276 1 1 187 . 2 1 1 A 19 19 GLU CB C 631 30.876 29.008 1.868 1 1 189 . 2 1 1 A 20 20 ARG H H 632 8.380 7.491 0.889 1 1 190 . 2 1 1 A 20 20 ARG HA H 632 4.259 4.321 -0.062 1 1 197 . 2 1 1 A 20 20 ARG CA C 632 54.025 54.992 -0.967 1 1 198 . 2 1 1 A 20 20 ARG CB C 632 29.569 29.710 -0.141 1 1 201 . 2 1 1 A 21 21 GLY H H 633 7.683 7.827 -0.144 1 1 202 . 2 1 1 A 21 21 GLY HA2 H 633 3.830 3.893 -0.063 1 1 203 . 2 1 1 A 21 21 GLY CA C 633 47.118 46.504 0.614 1 1 204 . 2 1 1 A 22 22 VAL H H 634 8.098 8.277 -0.179 1 1 205 . 2 1 1 A 22 22 VAL HA H 634 3.796 4.480 -0.684 1 1 213 . 2 1 1 A 22 22 VAL CA C 634 64.106 61.326 2.780 1 1 214 . 2 1 1 A 22 22 VAL CB C 634 30.876 29.516 1.360 1 1 217 . 2 1 1 A 23 23 SER H H 635 9.022 8.088 0.934 1 1 218 . 2 1 1 A 23 23 SER HA H 635 4.489 3.977 0.512 1 1 221 . 2 1 1 A 23 23 SER CA C 635 57.199 58.923 -1.724 1 1 222 . 2 1 1 A 23 23 SER CB C 635 64.479 63.028 1.451 1 1 223 . 2 1 1 A 24 24 ALA H H 636 8.918 8.310 0.608 1 1 224 . 2 1 1 A 24 24 ALA HA H 636 3.996 4.178 -0.182 1 1 228 . 2 1 1 A 24 24 ALA CA C 636 52.345 53.300 -0.955 1 1 229 . 2 1 1 A 24 24 ALA CB C 636 19.301 17.896 1.405 1 1 230 . 2 1 1 A 25 25 PHE H H 637 8.119 6.784 1.335 1 1 231 . 2 1 1 A 25 25 PHE HA H 637 4.702 4.812 -0.110 1 1 238 . 2 1 1 A 25 25 PHE CA C 637 56.639 55.766 0.873 1 1 239 . 2 1 1 A 25 25 PHE CB C 637 38.903 38.663 0.240 1 1 244 . 2 1 1 A 26 26 SER H H 638 7.800 8.256 -0.456 1 1 245 . 2 1 1 A 26 26 SER HA H 638 4.818 5.011 -0.193 1 1 248 . 2 1 1 A 26 26 SER CB C 638 64.666 65.383 -0.717 1 1 249 . 2 1 1 A 27 27 THR H H 639 8.881 8.429 0.452 1 1 250 . 2 1 1 A 27 27 THR HA H 639 4.943 4.858 0.085 1 1 255 . 2 1 1 A 27 27 THR CA C 639 59.252 60.724 -1.472 1 1 256 . 2 1 1 A 27 27 THR CB C 639 72.880 70.427 2.453 1 1 258 . 2 1 1 A 28 28 TRP H H 640 9.322 9.255 0.067 1 1 259 . 2 1 1 A 28 28 TRP HA H 640 3.552 3.941 -0.389 1 1 267 . 2 1 1 A 28 28 TRP CA C 640 60.186 60.942 -0.756 1 1 268 . 2 1 1 A 28 28 TRP CB C 640 29.948 29.598 0.350 1 1 274 . 2 1 1 A 29 29 GLU H H 641 8.839 7.640 1.199 1 1 275 . 2 1 1 A 29 29 GLU HA H 641 3.573 4.077 -0.504 1 1 280 . 2 1 1 A 29 29 GLU CA C 641 60.746 59.405 1.341 1 1 281 . 2 1 1 A 29 29 GLU CB C 641 29.196 29.681 -0.485 1 1 283 . 2 1 1 A 30 30 LYS H H 642 7.667 7.722 -0.055 1 1 284 . 2 1 1 A 30 30 LYS HA H 642 4.118 4.000 0.118 1 1 291 . 2 1 1 A 30 30 LYS CA C 642 58.879 59.703 -0.824 1 1 292 . 2 1 1 A 30 30 LYS CB C 642 33.293 31.963 1.330 1 1 296 . 2 1 1 A 31 31 GLU H H 643 7.748 7.779 -0.031 1 1 297 . 2 1 1 A 31 31 GLU HA H 643 4.047 3.829 0.218 1 1 302 . 2 1 1 A 31 31 GLU CA C 643 56.265 58.874 -2.609 1 1 303 . 2 1 1 A 31 31 GLU CB C 643 31.623 29.284 2.339 1 1 305 . 2 1 1 A 32 32 LEU H H 644 7.218 7.431 -0.213 1 1 306 . 2 1 1 A 32 32 LEU HA H 644 3.140 3.272 -0.132 1 1 316 . 2 1 1 A 32 32 LEU CA C 644 58.132 57.749 0.383 1 1 317 . 2 1 1 A 32 32 LEU CB C 644 41.890 41.325 0.565 1 1 321 . 2 1 1 A 33 33 HIS H H 645 8.471 7.867 0.604 1 1 322 . 2 1 1 A 33 33 HIS HA H 645 4.005 4.198 -0.193 1 1 327 . 2 1 1 A 33 33 HIS CA C 645 58.505 59.138 -0.633 1 1 328 . 2 1 1 A 33 33 HIS CB C 645 28.449 28.702 -0.253 1 1 331 . 2 1 1 A 34 34 LYS H H 646 7.429 6.968 0.461 1 1 332 . 2 1 1 A 34 34 LYS HA H 646 3.816 3.781 0.035 1 1 340 . 2 1 1 A 34 34 LYS CA C 646 58.505 59.267 -0.762 1 1 341 . 2 1 1 A 34 34 LYS CB C 646 34.615 32.059 2.556 1 1 345 . 2 1 1 A 35 35 ILE H H 647 7.152 7.443 -0.291 1 1 346 . 2 1 1 A 35 35 ILE HA H 647 4.156 3.868 0.288 1 1 354 . 2 1 1 A 35 35 ILE CA C 647 61.492 63.794 -2.302 1 1 355 . 2 1 1 A 35 35 ILE CB C 647 40.957 38.015 2.942 1 1 358 . 2 1 1 A 36 36 VAL H H 648 6.892 8.106 -1.214 1 1 359 . 2 1 1 A 36 36 VAL HA H 648 2.231 3.726 -1.495 1 1 367 . 2 1 1 A 36 36 VAL CA C 648 63.733 65.239 -1.506 1 1 368 . 2 1 1 A 36 36 VAL CB C 648 31.436 30.980 0.456 1 1 371 . 2 1 1 A 37 37 PHE H H 649 7.254 7.541 -0.287 1 1 372 . 2 1 1 A 37 37 PHE HA H 649 4.629 4.197 0.432 1 1 378 . 2 1 1 A 37 37 PHE CA C 649 56.078 60.066 -3.988 1 1 379 . 2 1 1 A 37 37 PHE CB C 649 38.717 39.346 -0.629 1 1 383 . 2 1 1 A 38 38 ASP H H 650 7.527 8.042 -0.515 1 1 384 . 2 1 1 A 38 38 ASP HA H 650 4.690 5.117 -0.427 1 1 387 . 2 1 1 A 38 38 ASP CA C 650 51.971 50.501 1.470 1 1 388 . 2 1 1 A 38 38 ASP CB C 650 44.055 43.023 1.032 1 1 389 . 2 1 1 A 39 39 PRO HA H 651 4.267 4.592 -0.325 1 1 395 . 2 1 1 A 39 39 PRO CA C 651 65.599 63.978 1.621 1 1 396 . 2 1 1 A 39 39 PRO CB C 651 32.556 32.159 0.397 1 1 399 . 2 1 1 A 40 40 ARG H H 652 9.454 8.721 0.733 1 1 400 . 2 1 1 A 40 40 ARG HA H 652 3.978 4.267 -0.289 1 1 408 . 2 1 1 A 40 40 ARG CA C 652 58.505 57.785 0.720 1 1 409 . 2 1 1 A 40 40 ARG CB C 652 30.129 29.343 0.786 1 1 412 . 2 1 1 A 41 41 TYR H H 653 8.320 7.877 0.443 1 1 413 . 2 1 1 A 41 41 TYR HA H 653 4.145 4.309 -0.164 1 1 419 . 2 1 1 A 41 41 TYR CA C 653 61.119 60.186 0.933 1 1 420 . 2 1 1 A 41 41 TYR CB C 653 40.127 39.262 0.865 1 1 423 . 2 1 1 A 42 42 LEU H H 654 6.993 7.400 -0.407 1 1 424 . 2 1 1 A 42 42 LEU HA H 654 4.081 4.458 -0.377 1 1 433 . 2 1 1 A 42 42 LEU CA C 654 54.772 54.188 0.584 1 1 434 . 2 1 1 A 42 42 LEU CB C 654 41.890 41.703 0.187 1 1 438 . 2 1 1 A 43 43 LEU H H 655 7.492 8.003 -0.511 1 1 439 . 2 1 1 A 43 43 LEU HA H 655 4.053 4.125 -0.072 1 1 449 . 2 1 1 A 43 43 LEU CA C 655 56.452 57.988 -1.536 1 1 450 . 2 1 1 A 43 43 LEU CB C 655 43.757 42.092 1.665 1 1 454 . 2 1 1 A 44 44 LEU H H 656 6.524 7.464 -0.940 1 1 455 . 2 1 1 A 44 44 LEU HA H 656 4.570 4.171 0.399 1 1 465 . 2 1 1 A 44 44 LEU CA C 656 51.971 54.416 -2.445 1 1 466 . 2 1 1 A 44 44 LEU CB C 656 45.437 41.684 3.753 1 1 470 . 2 1 1 A 45 45 ASN H H 657 8.812 8.720 0.092 1 1 471 . 2 1 1 A 45 45 ASN HA H 657 4.677 5.004 -0.327 1 1 476 . 2 1 1 A 45 45 ASN CA C 657 51.411 51.086 0.325 1 1 477 . 2 1 1 A 45 45 ASN CB C 657 36.482 38.431 -1.949 1 1 478 . 2 1 1 A 46 46 PRO HA H 658 4.678 4.264 0.414 1 1 484 . 2 1 1 A 46 46 PRO CB C 658 32.369 31.850 0.519 1 1 487 . 2 1 1 A 47 47 LYS H H 659 7.930 8.080 -0.150 1 1 488 . 2 1 1 A 47 47 LYS HA H 659 3.795 4.242 -0.447 1 1 494 . 2 1 1 A 47 47 LYS CA C 659 59.355 58.888 0.467 1 1 495 . 2 1 1 A 47 47 LYS CB C 659 32.369 33.311 -0.942 1 1 499 . 2 1 1 A 48 48 GLU H H 660 7.927 8.270 -0.343 1 1 500 . 2 1 1 A 48 48 GLU HA H 660 3.780 4.057 -0.277 1 1 505 . 2 1 1 A 48 48 GLU CA C 660 58.505 59.363 -0.858 1 1 506 . 2 1 1 A 48 48 GLU CB C 660 31.249 29.142 2.107 1 1 508 . 2 1 1 A 49 49 ARG H H 661 8.427 7.889 0.538 1 1 509 . 2 1 1 A 49 49 ARG HA H 661 3.792 3.998 -0.206 1 1 515 . 2 1 1 A 49 49 ARG CA C 661 59.626 58.728 0.898 1 1 516 . 2 1 1 A 49 49 ARG CB C 661 31.249 29.930 1.319 1 1 519 . 2 1 1 A 50 50 LYS H H 662 6.770 7.650 -0.880 1 1 520 . 2 1 1 A 50 50 LYS HA H 662 3.416 3.939 -0.523 1 1 529 . 2 1 1 A 50 50 LYS CA C 662 58.505 59.366 -0.861 1 1 530 . 2 1 1 A 50 50 LYS CB C 662 31.996 32.061 -0.065 1 1 534 . 2 1 1 A 51 51 GLN H H 663 7.507 7.802 -0.295 1 1 535 . 2 1 1 A 51 51 GLN HA H 663 4.006 4.123 -0.117 1 1 541 . 2 1 1 A 51 51 GLN CA C 663 59.252 58.507 0.745 1 1 542 . 2 1 1 A 51 51 GLN CB C 663 28.822 28.524 0.298 1 1 544 . 2 1 1 A 52 52 VAL H H 664 8.038 7.610 0.428 1 1 545 . 2 1 1 A 52 52 VAL HA H 664 3.640 3.765 -0.125 1 1 553 . 2 1 1 A 52 52 VAL CA C 664 66.533 65.909 0.624 1 1 554 . 2 1 1 A 52 52 VAL CB C 664 31.623 31.557 0.066 1 1 557 . 2 1 1 A 53 53 PHE H H 665 8.756 8.056 0.700 1 1 558 . 2 1 1 A 53 53 PHE HA H 665 4.196 4.382 -0.186 1 1 564 . 2 1 1 A 53 53 PHE CA C 665 62.613 61.474 1.139 1 1 565 . 2 1 1 A 53 53 PHE CB C 665 40.397 39.374 1.023 1 1 568 . 2 1 1 A 54 54 ASP H H 666 9.000 8.280 0.720 1 1 569 . 2 1 1 A 54 54 ASP HA H 666 4.264 4.110 0.154 1 1 572 . 2 1 1 A 54 54 ASP CA C 666 57.572 57.001 0.571 1 1 573 . 2 1 1 A 54 54 ASP CB C 666 39.837 40.131 -0.294 1 1 574 . 2 1 1 A 55 55 GLN H H 667 7.619 7.979 -0.360 1 1 575 . 2 1 1 A 55 55 GLN HA H 667 4.027 4.133 -0.106 1 1 581 . 2 1 1 A 55 55 GLN CA C 667 58.692 58.608 0.084 1 1 582 . 2 1 1 A 55 55 GLN CB C 667 28.822 28.861 -0.039 1 1 584 . 2 1 1 A 56 56 TYR H H 668 8.525 7.914 0.611 1 1 585 . 2 1 1 A 56 56 TYR HA H 668 4.095 4.199 -0.104 1 1 592 . 2 1 1 A 56 56 TYR CA C 668 61.306 61.343 -0.037 1 1 593 . 2 1 1 A 56 56 TYR CB C 668 39.277 38.777 0.500 1 1 596 . 2 1 1 A 57 57 VAL H H 669 8.518 8.232 0.286 1 1 597 . 2 1 1 A 57 57 VAL HA H 669 3.076 3.584 -0.508 1 1 605 . 2 1 1 A 57 57 VAL CA C 669 66.720 65.999 0.721 1 1 606 . 2 1 1 A 57 57 VAL CB C 669 31.788 31.078 0.710 1 1 609 . 2 1 1 A 58 58 LYS H H 670 7.401 7.558 -0.157 1 1 610 . 2 1 1 A 58 58 LYS HA H 670 3.991 4.052 -0.061 1 1 616 . 2 1 1 A 58 58 LYS CA C 670 58.505 59.275 -0.770 1 1 617 . 2 1 1 A 58 58 LYS CB C 670 32.929 32.344 0.585 1 1 621 . 2 1 1 A 59 59 THR H H 671 7.976 7.727 0.249 1 1 622 . 2 1 1 A 59 59 THR HA H 671 3.960 3.900 0.060 1 1 627 . 2 1 1 A 59 59 THR CA C 671 65.599 65.133 0.466 1 1 628 . 2 1 1 A 59 59 THR CB C 671 69.327 68.803 0.524 1 1 630 . 2 1 1 A 60 60 ARG H H 672 8.262 7.861 0.401 1 1 631 . 2 1 1 A 60 60 ARG HA H 672 3.889 3.884 0.005 1 1 639 . 2 1 1 A 60 60 ARG CA C 672 57.572 59.342 -1.770 1 1 640 . 2 1 1 A 60 60 ARG CB C 672 29.584 29.364 0.220 1 1 643 . 2 1 1 A 61 61 ALA H H 673 7.955 7.941 0.014 1 1 644 . 2 1 1 A 61 61 ALA HA H 673 3.816 4.165 -0.349 1 1 648 . 2 1 1 A 61 61 ALA CA C 673 55.332 55.004 0.328 1 1 649 . 2 1 1 A 61 61 ALA CB C 673 18.566 18.500 0.066 1 1 650 . 2 1 1 A 62 62 GLU H H 674 7.286 7.891 -0.605 1 1 651 . 2 1 1 A 62 62 GLU HA H 674 4.029 3.959 0.070 1 1 656 . 2 1 1 A 62 62 GLU CA C 674 58.692 59.637 -0.945 1 1 657 . 2 1 1 A 62 62 GLU CB C 674 29.575 29.458 0.117 1 1 659 . 2 1 1 A 63 63 GLU H H 675 7.851 7.775 0.076 1 1 660 . 2 1 1 A 63 63 GLU HA H 675 4.031 4.121 -0.090 1 1 664 . 2 1 1 A 63 63 GLU CA C 675 58.879 59.186 -0.307 1 1 665 . 2 1 1 A 63 63 GLU CB C 675 30.316 29.497 0.819 1 1 667 . 2 1 1 A 64 64 GLU H H 676 8.266 8.415 -0.149 1 1 668 . 2 1 1 A 64 64 GLU HA H 676 4.026 3.983 0.043 1 1 673 . 2 1 1 A 64 64 GLU CA C 676 58.879 59.413 -0.534 1 1 674 . 2 1 1 A 64 64 GLU CB C 676 30.135 29.276 0.859 1 1 676 . 2 1 1 A 65 65 ARG H H 677 7.906 8.023 -0.117 1 1 677 . 2 1 1 A 65 65 ARG HA H 677 4.093 4.005 0.088 1 1 683 . 2 1 1 A 65 65 ARG CA C 677 58.132 59.229 -1.097 1 1 684 . 2 1 1 A 65 65 ARG CB C 677 30.695 29.772 0.923 1 1 687 . 2 1 1 A 66 66 ARG H H 678 7.801 7.841 -0.040 1 1 688 . 2 1 1 A 66 66 ARG HA H 678 4.094 4.137 -0.043 1 1 693 . 2 1 1 A 66 66 ARG CA C 678 57.759 57.884 -0.125 1 1 694 . 2 1 1 A 66 66 ARG CB C 678 31.063 29.346 1.717 1 1 697 . 2 1 1 A 67 67 GLU H H 679 8.092 8.064 0.028 1 1 698 . 2 1 1 A 67 67 GLU HA H 679 4.110 4.218 -0.108 1 1 702 . 2 1 1 A 67 67 GLU CA C 679 57.385 58.667 -1.282 1 1 703 . 2 1 1 A 67 67 GLU CB C 679 30.135 30.220 -0.085 1 1 705 . 2 1 1 A 68 68 LYS H H 680 8.075 7.806 0.269 1 1 706 . 2 1 1 A 68 68 LYS HA H 680 4.198 4.076 0.122 1 1 711 . 2 1 1 A 68 68 LYS CA C 680 56.825 59.168 -2.343 1 1 712 . 2 1 1 A 68 68 LYS CB C 680 32.929 32.110 0.819 1 1 715 . 2 1 1 A 69 69 LYS H H 681 8.130 7.507 0.623 1 1 716 . 2 1 1 A 69 69 LYS HA H 681 4.222 4.306 -0.084 1 1 721 . 2 1 1 A 69 69 LYS CA C 681 56.639 56.798 -0.159 1 1 722 . 2 1 1 A 69 69 LYS CB C 681 33.303 31.201 2.102 1 1 725 . 2 1 1 A 70 70 ASN H H 682 8.334 8.245 0.089 1 1 726 . 2 1 1 A 70 70 ASN HA H 682 4.638 4.710 -0.072 1 1 730 . 2 1 1 A 70 70 ASN CA C 682 53.465 52.143 1.322 1 1 731 . 2 1 1 A 70 70 ASN CB C 682 39.277 37.438 1.839 1 1 1 . 3 1 1 A 2 2 ALA H H 614 8.560 9.261 -0.701 1 1 2 . 3 1 1 A 2 2 ALA HA H 614 4.296 4.030 0.266 1 1 6 . 3 1 1 A 2 2 ALA CA C 614 52.718 53.352 -0.634 1 1 7 . 3 1 1 A 2 2 ALA CB C 614 19.861 18.320 1.541 1 1 8 . 3 1 1 A 3 3 MET H H 615 8.554 9.154 -0.600 1 1 9 . 3 1 1 A 3 3 MET HA H 615 4.397 4.171 0.226 1 1 13 . 3 1 1 A 3 3 MET CA C 615 55.892 56.864 -0.972 1 1 14 . 3 1 1 A 3 3 MET CB C 615 32.332 30.909 1.423 1 1 16 . 3 1 1 A 4 4 GLY H H 616 8.503 8.391 0.112 1 1 17 . 3 1 1 A 4 4 GLY HA2 H 616 3.957 3.896 0.061 1 1 18 . 3 1 1 A 4 4 GLY CA C 616 45.064 45.204 -0.140 1 1 19 . 3 1 1 A 5 5 SER H H 617 8.468 8.270 0.198 1 1 20 . 3 1 1 A 5 5 SER HA H 617 4.354 4.098 0.256 1 1 23 . 3 1 1 A 5 5 SER CA C 617 58.505 60.810 -2.305 1 1 24 . 3 1 1 A 5 5 SER CB C 617 64.666 61.750 2.916 1 1 25 . 3 1 1 A 6 6 LEU H H 618 8.773 8.332 0.441 1 1 26 . 3 1 1 A 6 6 LEU HA H 618 3.939 4.133 -0.194 1 1 36 . 3 1 1 A 6 6 LEU CA C 618 58.879 57.606 1.273 1 1 37 . 3 1 1 A 6 6 LEU CB C 618 41.517 41.661 -0.144 1 1 41 . 3 1 1 A 7 7 GLU H H 619 8.700 8.100 0.600 1 1 42 . 3 1 1 A 7 7 GLU HA H 619 3.822 3.989 -0.167 1 1 46 . 3 1 1 A 7 7 GLU CA C 619 60.537 59.111 1.426 1 1 47 . 3 1 1 A 7 7 GLU CB C 619 29.382 29.405 -0.023 1 1 49 . 3 1 1 A 8 8 ALA H H 620 7.936 8.079 -0.143 1 1 50 . 3 1 1 A 8 8 ALA HA H 620 4.111 4.046 0.065 1 1 54 . 3 1 1 A 8 8 ALA CA C 620 55.332 54.992 0.340 1 1 55 . 3 1 1 A 8 8 ALA CB C 620 18.741 18.391 0.350 1 1 56 . 3 1 1 A 9 9 ARG H H 621 8.378 7.596 0.782 1 1 57 . 3 1 1 A 9 9 ARG HA H 621 4.026 4.114 -0.088 1 1 65 . 3 1 1 A 9 9 ARG CA C 621 60.559 58.927 1.632 1 1 66 . 3 1 1 A 9 9 ARG CB C 621 30.689 29.912 0.777 1 1 69 . 3 1 1 A 10 10 MET H H 622 8.972 8.256 0.716 1 1 70 . 3 1 1 A 10 10 MET HA H 622 3.938 4.379 -0.441 1 1 78 . 3 1 1 A 10 10 MET CA C 622 60.746 57.263 3.483 1 1 79 . 3 1 1 A 10 10 MET CB C 622 33.293 31.846 1.447 1 1 82 . 3 1 1 A 11 11 LYS H H 623 7.762 7.790 -0.028 1 1 83 . 3 1 1 A 11 11 LYS HA H 623 4.008 4.150 -0.142 1 1 89 . 3 1 1 A 11 11 LYS CA C 623 59.812 59.235 0.577 1 1 90 . 3 1 1 A 11 11 LYS CB C 623 32.369 32.800 -0.431 1 1 94 . 3 1 1 A 12 12 GLN H H 624 7.820 8.268 -0.448 1 1 95 . 3 1 1 A 12 12 GLN HA H 624 4.112 4.123 -0.011 1 1 102 . 3 1 1 A 12 12 GLN CA C 624 59.626 58.610 1.016 1 1 103 . 3 1 1 A 12 12 GLN CB C 624 30.316 29.405 0.911 1 1 105 . 3 1 1 A 13 13 PHE H H 625 8.269 8.085 0.184 1 1 106 . 3 1 1 A 13 13 PHE HA H 625 3.801 4.200 -0.399 1 1 114 . 3 1 1 A 13 13 PHE CA C 625 61.679 61.147 0.532 1 1 115 . 3 1 1 A 13 13 PHE CB C 625 40.770 39.553 1.217 1 1 119 . 3 1 1 A 14 14 LYS H H 626 8.514 8.104 0.410 1 1 120 . 3 1 1 A 14 14 LYS HA H 626 3.642 3.986 -0.344 1 1 126 . 3 1 1 A 14 14 LYS CA C 626 61.119 60.002 1.117 1 1 127 . 3 1 1 A 14 14 LYS CB C 626 32.369 32.678 -0.309 1 1 131 . 3 1 1 A 15 15 ASP H H 627 8.586 8.264 0.322 1 1 132 . 3 1 1 A 15 15 ASP HA H 627 4.293 4.305 -0.012 1 1 135 . 3 1 1 A 15 15 ASP CA C 627 57.385 57.862 -0.477 1 1 136 . 3 1 1 A 15 15 ASP CB C 627 39.650 41.903 -2.253 1 1 137 . 3 1 1 A 16 16 MET H H 628 7.744 7.767 -0.023 1 1 138 . 3 1 1 A 16 16 MET HA H 628 3.647 4.005 -0.358 1 1 146 . 3 1 1 A 16 16 MET CA C 628 59.626 58.477 1.149 1 1 147 . 3 1 1 A 16 16 MET CB C 628 31.050 32.279 -1.229 1 1 150 . 3 1 1 A 17 17 LEU H H 629 7.522 7.942 -0.420 1 1 151 . 3 1 1 A 17 17 LEU HA H 629 3.325 3.671 -0.346 1 1 160 . 3 1 1 A 17 17 LEU CA C 629 58.132 57.493 0.639 1 1 161 . 3 1 1 A 17 17 LEU CB C 629 39.837 40.808 -0.971 1 1 165 . 3 1 1 A 18 18 LEU H H 630 6.961 7.518 -0.557 1 1 166 . 3 1 1 A 18 18 LEU HA H 630 4.374 4.468 -0.094 1 1 175 . 3 1 1 A 18 18 LEU CA C 630 57.759 56.293 1.466 1 1 176 . 3 1 1 A 18 18 LEU CB C 630 42.824 41.945 0.879 1 1 180 . 3 1 1 A 19 19 GLU H H 631 8.539 8.096 0.443 1 1 181 . 3 1 1 A 19 19 GLU HA H 631 3.863 4.092 -0.229 1 1 186 . 3 1 1 A 19 19 GLU CA C 631 59.439 59.409 0.030 1 1 187 . 3 1 1 A 19 19 GLU CB C 631 30.876 29.791 1.085 1 1 189 . 3 1 1 A 20 20 ARG H H 632 8.380 7.502 0.878 1 1 190 . 3 1 1 A 20 20 ARG HA H 632 4.259 4.341 -0.082 1 1 197 . 3 1 1 A 20 20 ARG CA C 632 54.025 56.001 -1.976 1 1 198 . 3 1 1 A 20 20 ARG CB C 632 29.569 31.222 -1.653 1 1 201 . 3 1 1 A 21 21 GLY H H 633 7.683 7.821 -0.138 1 1 202 . 3 1 1 A 21 21 GLY HA2 H 633 3.830 3.957 -0.127 1 1 203 . 3 1 1 A 21 21 GLY CA C 633 47.118 46.286 0.832 1 1 204 . 3 1 1 A 22 22 VAL H H 634 8.098 8.031 0.067 1 1 205 . 3 1 1 A 22 22 VAL HA H 634 3.796 4.453 -0.657 1 1 213 . 3 1 1 A 22 22 VAL CA C 634 64.106 61.440 2.666 1 1 214 . 3 1 1 A 22 22 VAL CB C 634 30.876 29.619 1.257 1 1 217 . 3 1 1 A 23 23 SER H H 635 9.022 8.229 0.793 1 1 218 . 3 1 1 A 23 23 SER HA H 635 4.489 3.959 0.530 1 1 221 . 3 1 1 A 23 23 SER CA C 635 57.199 58.934 -1.735 1 1 222 . 3 1 1 A 23 23 SER CB C 635 64.479 63.075 1.404 1 1 223 . 3 1 1 A 24 24 ALA H H 636 8.918 8.487 0.431 1 1 224 . 3 1 1 A 24 24 ALA HA H 636 3.996 4.192 -0.196 1 1 228 . 3 1 1 A 24 24 ALA CA C 636 52.345 53.593 -1.248 1 1 229 . 3 1 1 A 24 24 ALA CB C 636 19.301 18.245 1.056 1 1 230 . 3 1 1 A 25 25 PHE H H 637 8.119 6.823 1.296 1 1 231 . 3 1 1 A 25 25 PHE HA H 637 4.702 4.830 -0.128 1 1 238 . 3 1 1 A 25 25 PHE CA C 637 56.639 55.847 0.792 1 1 239 . 3 1 1 A 25 25 PHE CB C 637 38.903 38.650 0.253 1 1 244 . 3 1 1 A 26 26 SER H H 638 7.800 8.252 -0.452 1 1 245 . 3 1 1 A 26 26 SER HA H 638 4.818 4.990 -0.172 1 1 248 . 3 1 1 A 26 26 SER CB C 638 64.666 65.460 -0.794 1 1 249 . 3 1 1 A 27 27 THR H H 639 8.881 8.322 0.559 1 1 250 . 3 1 1 A 27 27 THR HA H 639 4.943 4.778 0.165 1 1 255 . 3 1 1 A 27 27 THR CA C 639 59.252 60.639 -1.387 1 1 256 . 3 1 1 A 27 27 THR CB C 639 72.880 69.965 2.915 1 1 258 . 3 1 1 A 28 28 TRP H H 640 9.322 9.162 0.160 1 1 259 . 3 1 1 A 28 28 TRP HA H 640 3.552 4.049 -0.497 1 1 267 . 3 1 1 A 28 28 TRP CA C 640 60.186 60.849 -0.663 1 1 268 . 3 1 1 A 28 28 TRP CB C 640 29.948 29.509 0.439 1 1 274 . 3 1 1 A 29 29 GLU H H 641 8.839 7.759 1.080 1 1 275 . 3 1 1 A 29 29 GLU HA H 641 3.573 4.046 -0.473 1 1 280 . 3 1 1 A 29 29 GLU CA C 641 60.746 59.179 1.567 1 1 281 . 3 1 1 A 29 29 GLU CB C 641 29.196 29.716 -0.520 1 1 283 . 3 1 1 A 30 30 LYS H H 642 7.667 7.466 0.201 1 1 284 . 3 1 1 A 30 30 LYS HA H 642 4.118 4.010 0.108 1 1 291 . 3 1 1 A 30 30 LYS CA C 642 58.879 59.560 -0.681 1 1 292 . 3 1 1 A 30 30 LYS CB C 642 33.293 31.909 1.384 1 1 296 . 3 1 1 A 31 31 GLU H H 643 7.748 7.824 -0.076 1 1 297 . 3 1 1 A 31 31 GLU HA H 643 4.047 3.785 0.262 1 1 302 . 3 1 1 A 31 31 GLU CA C 643 56.265 58.884 -2.619 1 1 303 . 3 1 1 A 31 31 GLU CB C 643 31.623 29.223 2.400 1 1 305 . 3 1 1 A 32 32 LEU H H 644 7.218 7.326 -0.108 1 1 306 . 3 1 1 A 32 32 LEU HA H 644 3.140 3.215 -0.075 1 1 316 . 3 1 1 A 32 32 LEU CA C 644 58.132 57.717 0.415 1 1 317 . 3 1 1 A 32 32 LEU CB C 644 41.890 41.294 0.596 1 1 321 . 3 1 1 A 33 33 HIS H H 645 8.471 7.856 0.615 1 1 322 . 3 1 1 A 33 33 HIS HA H 645 4.005 4.178 -0.173 1 1 327 . 3 1 1 A 33 33 HIS CA C 645 58.505 59.151 -0.646 1 1 328 . 3 1 1 A 33 33 HIS CB C 645 28.449 28.701 -0.252 1 1 331 . 3 1 1 A 34 34 LYS H H 646 7.429 7.005 0.424 1 1 332 . 3 1 1 A 34 34 LYS HA H 646 3.816 3.765 0.051 1 1 340 . 3 1 1 A 34 34 LYS CA C 646 58.505 59.400 -0.895 1 1 341 . 3 1 1 A 34 34 LYS CB C 646 34.615 32.373 2.242 1 1 345 . 3 1 1 A 35 35 ILE H H 647 7.152 7.681 -0.529 1 1 346 . 3 1 1 A 35 35 ILE HA H 647 4.156 4.208 -0.052 1 1 354 . 3 1 1 A 35 35 ILE CA C 647 61.492 63.569 -2.077 1 1 355 . 3 1 1 A 35 35 ILE CB C 647 40.957 38.334 2.623 1 1 358 . 3 1 1 A 36 36 VAL H H 648 6.892 8.242 -1.350 1 1 359 . 3 1 1 A 36 36 VAL HA H 648 2.231 3.657 -1.426 1 1 367 . 3 1 1 A 36 36 VAL CA C 648 63.733 65.075 -1.342 1 1 368 . 3 1 1 A 36 36 VAL CB C 648 31.436 30.954 0.482 1 1 371 . 3 1 1 A 37 37 PHE H H 649 7.254 7.979 -0.725 1 1 372 . 3 1 1 A 37 37 PHE HA H 649 4.629 4.359 0.270 1 1 378 . 3 1 1 A 37 37 PHE CA C 649 56.078 59.105 -3.027 1 1 379 . 3 1 1 A 37 37 PHE CB C 649 38.717 37.582 1.135 1 1 383 . 3 1 1 A 38 38 ASP H H 650 7.527 7.857 -0.330 1 1 384 . 3 1 1 A 38 38 ASP HA H 650 4.690 4.506 0.184 1 1 387 . 3 1 1 A 38 38 ASP CA C 650 51.971 50.254 1.717 1 1 388 . 3 1 1 A 38 38 ASP CB C 650 44.055 42.324 1.731 1 1 389 . 3 1 1 A 39 39 PRO HA H 651 4.267 4.506 -0.239 1 1 395 . 3 1 1 A 39 39 PRO CA C 651 65.599 63.909 1.690 1 1 396 . 3 1 1 A 39 39 PRO CB C 651 32.556 32.215 0.341 1 1 399 . 3 1 1 A 40 40 ARG H H 652 9.454 8.662 0.792 1 1 400 . 3 1 1 A 40 40 ARG HA H 652 3.978 4.251 -0.273 1 1 408 . 3 1 1 A 40 40 ARG CA C 652 58.505 57.447 1.058 1 1 409 . 3 1 1 A 40 40 ARG CB C 652 30.129 29.620 0.509 1 1 412 . 3 1 1 A 41 41 TYR H H 653 8.320 7.740 0.580 1 1 413 . 3 1 1 A 41 41 TYR HA H 653 4.145 4.139 0.006 1 1 419 . 3 1 1 A 41 41 TYR CA C 653 61.119 60.060 1.059 1 1 420 . 3 1 1 A 41 41 TYR CB C 653 40.127 39.164 0.963 1 1 423 . 3 1 1 A 42 42 LEU H H 654 6.993 7.343 -0.350 1 1 424 . 3 1 1 A 42 42 LEU HA H 654 4.081 4.444 -0.363 1 1 433 . 3 1 1 A 42 42 LEU CA C 654 54.772 54.228 0.544 1 1 434 . 3 1 1 A 42 42 LEU CB C 654 41.890 41.554 0.336 1 1 438 . 3 1 1 A 43 43 LEU H H 655 7.492 8.023 -0.531 1 1 439 . 3 1 1 A 43 43 LEU HA H 655 4.053 4.064 -0.011 1 1 449 . 3 1 1 A 43 43 LEU CA C 655 56.452 58.256 -1.804 1 1 450 . 3 1 1 A 43 43 LEU CB C 655 43.757 42.196 1.561 1 1 454 . 3 1 1 A 44 44 LEU H H 656 6.524 7.600 -1.076 1 1 455 . 3 1 1 A 44 44 LEU HA H 656 4.570 4.183 0.387 1 1 465 . 3 1 1 A 44 44 LEU CA C 656 51.971 54.490 -2.519 1 1 466 . 3 1 1 A 44 44 LEU CB C 656 45.437 41.842 3.595 1 1 470 . 3 1 1 A 45 45 ASN H H 657 8.812 8.802 0.010 1 1 471 . 3 1 1 A 45 45 ASN HA H 657 4.677 4.995 -0.318 1 1 476 . 3 1 1 A 45 45 ASN CA C 657 51.411 51.208 0.203 1 1 477 . 3 1 1 A 45 45 ASN CB C 657 36.482 38.191 -1.709 1 1 478 . 3 1 1 A 46 46 PRO HA H 658 4.678 4.242 0.436 1 1 484 . 3 1 1 A 46 46 PRO CB C 658 32.369 31.865 0.504 1 1 487 . 3 1 1 A 47 47 LYS H H 659 7.930 7.815 0.115 1 1 488 . 3 1 1 A 47 47 LYS HA H 659 3.795 4.186 -0.391 1 1 494 . 3 1 1 A 47 47 LYS CA C 659 59.355 58.927 0.428 1 1 495 . 3 1 1 A 47 47 LYS CB C 659 32.369 33.141 -0.772 1 1 499 . 3 1 1 A 48 48 GLU H H 660 7.927 8.219 -0.292 1 1 500 . 3 1 1 A 48 48 GLU HA H 660 3.780 4.056 -0.276 1 1 505 . 3 1 1 A 48 48 GLU CA C 660 58.505 59.250 -0.745 1 1 506 . 3 1 1 A 48 48 GLU CB C 660 31.249 29.248 2.001 1 1 508 . 3 1 1 A 49 49 ARG H H 661 8.427 7.876 0.551 1 1 509 . 3 1 1 A 49 49 ARG HA H 661 3.792 3.931 -0.139 1 1 515 . 3 1 1 A 49 49 ARG CA C 661 59.626 58.630 0.996 1 1 516 . 3 1 1 A 49 49 ARG CB C 661 31.249 29.825 1.424 1 1 519 . 3 1 1 A 50 50 LYS H H 662 6.770 7.757 -0.987 1 1 520 . 3 1 1 A 50 50 LYS HA H 662 3.416 3.868 -0.452 1 1 529 . 3 1 1 A 50 50 LYS CA C 662 58.505 59.089 -0.584 1 1 530 . 3 1 1 A 50 50 LYS CB C 662 31.996 31.902 0.094 1 1 534 . 3 1 1 A 51 51 GLN H H 663 7.507 7.771 -0.264 1 1 535 . 3 1 1 A 51 51 GLN HA H 663 4.006 4.105 -0.099 1 1 541 . 3 1 1 A 51 51 GLN CA C 663 59.252 58.905 0.347 1 1 542 . 3 1 1 A 51 51 GLN CB C 663 28.822 28.362 0.460 1 1 544 . 3 1 1 A 52 52 VAL H H 664 8.038 7.788 0.250 1 1 545 . 3 1 1 A 52 52 VAL HA H 664 3.640 3.758 -0.118 1 1 553 . 3 1 1 A 52 52 VAL CA C 664 66.533 65.978 0.555 1 1 554 . 3 1 1 A 52 52 VAL CB C 664 31.623 31.756 -0.133 1 1 557 . 3 1 1 A 53 53 PHE H H 665 8.756 7.994 0.762 1 1 558 . 3 1 1 A 53 53 PHE HA H 665 4.196 4.391 -0.195 1 1 564 . 3 1 1 A 53 53 PHE CA C 665 62.613 61.414 1.199 1 1 565 . 3 1 1 A 53 53 PHE CB C 665 40.397 39.461 0.936 1 1 568 . 3 1 1 A 54 54 ASP H H 666 9.000 8.293 0.707 1 1 569 . 3 1 1 A 54 54 ASP HA H 666 4.264 3.991 0.273 1 1 572 . 3 1 1 A 54 54 ASP CA C 666 57.572 56.740 0.832 1 1 573 . 3 1 1 A 54 54 ASP CB C 666 39.837 40.120 -0.283 1 1 574 . 3 1 1 A 55 55 GLN H H 667 7.619 7.910 -0.291 1 1 575 . 3 1 1 A 55 55 GLN HA H 667 4.027 4.153 -0.126 1 1 581 . 3 1 1 A 55 55 GLN CA C 667 58.692 58.540 0.152 1 1 582 . 3 1 1 A 55 55 GLN CB C 667 28.822 28.769 0.053 1 1 584 . 3 1 1 A 56 56 TYR H H 668 8.525 7.977 0.548 1 1 585 . 3 1 1 A 56 56 TYR HA H 668 4.095 4.225 -0.130 1 1 592 . 3 1 1 A 56 56 TYR CA C 668 61.306 61.320 -0.014 1 1 593 . 3 1 1 A 56 56 TYR CB C 668 39.277 38.446 0.831 1 1 596 . 3 1 1 A 57 57 VAL H H 669 8.518 8.167 0.351 1 1 597 . 3 1 1 A 57 57 VAL HA H 669 3.076 3.648 -0.572 1 1 605 . 3 1 1 A 57 57 VAL CA C 669 66.720 66.065 0.655 1 1 606 . 3 1 1 A 57 57 VAL CB C 669 31.788 31.177 0.611 1 1 609 . 3 1 1 A 58 58 LYS H H 670 7.401 7.659 -0.258 1 1 610 . 3 1 1 A 58 58 LYS HA H 670 3.991 3.985 0.006 1 1 616 . 3 1 1 A 58 58 LYS CA C 670 58.505 59.638 -1.133 1 1 617 . 3 1 1 A 58 58 LYS CB C 670 32.929 32.630 0.299 1 1 621 . 3 1 1 A 59 59 THR H H 671 7.976 7.589 0.387 1 1 622 . 3 1 1 A 59 59 THR HA H 671 3.960 3.925 0.035 1 1 627 . 3 1 1 A 59 59 THR CA C 671 65.599 65.108 0.491 1 1 628 . 3 1 1 A 59 59 THR CB C 671 69.327 68.935 0.392 1 1 630 . 3 1 1 A 60 60 ARG H H 672 8.262 8.109 0.153 1 1 631 . 3 1 1 A 60 60 ARG HA H 672 3.889 3.804 0.085 1 1 639 . 3 1 1 A 60 60 ARG CA C 672 57.572 59.357 -1.785 1 1 640 . 3 1 1 A 60 60 ARG CB C 672 29.584 29.516 0.068 1 1 643 . 3 1 1 A 61 61 ALA H H 673 7.955 8.145 -0.190 1 1 644 . 3 1 1 A 61 61 ALA HA H 673 3.816 4.191 -0.375 1 1 648 . 3 1 1 A 61 61 ALA CA C 673 55.332 54.879 0.453 1 1 649 . 3 1 1 A 61 61 ALA CB C 673 18.566 18.501 0.065 1 1 650 . 3 1 1 A 62 62 GLU H H 674 7.286 7.883 -0.597 1 1 651 . 3 1 1 A 62 62 GLU HA H 674 4.029 3.929 0.100 1 1 656 . 3 1 1 A 62 62 GLU CA C 674 58.692 59.705 -1.013 1 1 657 . 3 1 1 A 62 62 GLU CB C 674 29.575 29.096 0.479 1 1 659 . 3 1 1 A 63 63 GLU H H 675 7.851 7.797 0.054 1 1 660 . 3 1 1 A 63 63 GLU HA H 675 4.031 4.117 -0.086 1 1 664 . 3 1 1 A 63 63 GLU CA C 675 58.879 59.108 -0.229 1 1 665 . 3 1 1 A 63 63 GLU CB C 675 30.316 29.470 0.846 1 1 667 . 3 1 1 A 64 64 GLU H H 676 8.266 8.506 -0.240 1 1 668 . 3 1 1 A 64 64 GLU HA H 676 4.026 4.029 -0.003 1 1 673 . 3 1 1 A 64 64 GLU CA C 676 58.879 59.444 -0.565 1 1 674 . 3 1 1 A 64 64 GLU CB C 676 30.135 29.359 0.776 1 1 676 . 3 1 1 A 65 65 ARG H H 677 7.906 8.048 -0.142 1 1 677 . 3 1 1 A 65 65 ARG HA H 677 4.093 3.929 0.164 1 1 683 . 3 1 1 A 65 65 ARG CA C 677 58.132 59.398 -1.266 1 1 684 . 3 1 1 A 65 65 ARG CB C 677 30.695 29.830 0.865 1 1 687 . 3 1 1 A 66 66 ARG H H 678 7.801 8.146 -0.345 1 1 688 . 3 1 1 A 66 66 ARG HA H 678 4.094 4.051 0.043 1 1 693 . 3 1 1 A 66 66 ARG CA C 678 57.759 58.613 -0.854 1 1 694 . 3 1 1 A 66 66 ARG CB C 678 31.063 30.088 0.975 1 1 697 . 3 1 1 A 67 67 GLU H H 679 8.092 8.247 -0.155 1 1 698 . 3 1 1 A 67 67 GLU HA H 679 4.110 4.191 -0.081 1 1 702 . 3 1 1 A 67 67 GLU CA C 679 57.385 57.862 -0.477 1 1 703 . 3 1 1 A 67 67 GLU CB C 679 30.135 30.248 -0.113 1 1 705 . 3 1 1 A 68 68 LYS H H 680 8.075 7.678 0.397 1 1 706 . 3 1 1 A 68 68 LYS HA H 680 4.198 4.350 -0.152 1 1 711 . 3 1 1 A 68 68 LYS CA C 680 56.825 57.405 -0.580 1 1 712 . 3 1 1 A 68 68 LYS CB C 680 32.929 33.303 -0.374 1 1 715 . 3 1 1 A 69 69 LYS H H 681 8.130 7.553 0.577 1 1 716 . 3 1 1 A 69 69 LYS HA H 681 4.222 4.545 -0.323 1 1 721 . 3 1 1 A 69 69 LYS CA C 681 56.639 57.763 -1.124 1 1 722 . 3 1 1 A 69 69 LYS CB C 681 33.303 34.954 -1.651 1 1 725 . 3 1 1 A 70 70 ASN H H 682 8.334 7.861 0.473 1 1 726 . 3 1 1 A 70 70 ASN HA H 682 4.638 4.959 -0.321 1 1 730 . 3 1 1 A 70 70 ASN CA C 682 53.465 54.533 -1.068 1 1 731 . 3 1 1 A 70 70 ASN CB C 682 39.277 41.037 -1.760 1 1 1 . 4 1 1 A 2 2 ALA H H 614 8.560 7.870 0.690 1 1 2 . 4 1 1 A 2 2 ALA HA H 614 4.296 4.617 -0.321 1 1 6 . 4 1 1 A 2 2 ALA CA C 614 52.718 51.291 1.427 1 1 7 . 4 1 1 A 2 2 ALA CB C 614 19.861 19.297 0.564 1 1 8 . 4 1 1 A 3 3 MET H H 615 8.554 8.549 0.005 1 1 9 . 4 1 1 A 3 3 MET HA H 615 4.397 5.282 -0.885 1 1 13 . 4 1 1 A 3 3 MET CA C 615 55.892 54.531 1.361 1 1 14 . 4 1 1 A 3 3 MET CB C 615 32.332 36.678 -4.346 1 1 16 . 4 1 1 A 4 4 GLY H H 616 8.503 8.459 0.044 1 1 17 . 4 1 1 A 4 4 GLY HA2 H 616 3.957 4.125 -0.168 1 1 18 . 4 1 1 A 4 4 GLY CA C 616 45.064 44.028 1.036 1 1 19 . 4 1 1 A 5 5 SER H H 617 8.468 8.479 -0.011 1 1 20 . 4 1 1 A 5 5 SER HA H 617 4.354 4.555 -0.201 1 1 23 . 4 1 1 A 5 5 SER CA C 617 58.505 58.796 -0.291 1 1 24 . 4 1 1 A 5 5 SER CB C 617 64.666 64.122 0.544 1 1 25 . 4 1 1 A 6 6 LEU H H 618 8.773 8.320 0.453 1 1 26 . 4 1 1 A 6 6 LEU HA H 618 3.939 4.127 -0.188 1 1 36 . 4 1 1 A 6 6 LEU CA C 618 58.879 57.658 1.221 1 1 37 . 4 1 1 A 6 6 LEU CB C 618 41.517 41.630 -0.113 1 1 41 . 4 1 1 A 7 7 GLU H H 619 8.700 8.540 0.160 1 1 42 . 4 1 1 A 7 7 GLU HA H 619 3.822 3.913 -0.091 1 1 46 . 4 1 1 A 7 7 GLU CA C 619 60.537 59.770 0.767 1 1 47 . 4 1 1 A 7 7 GLU CB C 619 29.382 29.599 -0.217 1 1 49 . 4 1 1 A 8 8 ALA H H 620 7.936 8.199 -0.263 1 1 50 . 4 1 1 A 8 8 ALA HA H 620 4.111 4.111 0.000 1 1 54 . 4 1 1 A 8 8 ALA CA C 620 55.332 54.887 0.445 1 1 55 . 4 1 1 A 8 8 ALA CB C 620 18.741 18.433 0.308 1 1 56 . 4 1 1 A 9 9 ARG H H 621 8.378 7.612 0.766 1 1 57 . 4 1 1 A 9 9 ARG HA H 621 4.026 4.131 -0.105 1 1 65 . 4 1 1 A 9 9 ARG CA C 621 60.559 58.989 1.570 1 1 66 . 4 1 1 A 9 9 ARG CB C 621 30.689 29.816 0.873 1 1 69 . 4 1 1 A 10 10 MET H H 622 8.972 8.318 0.654 1 1 70 . 4 1 1 A 10 10 MET HA H 622 3.938 4.478 -0.540 1 1 78 . 4 1 1 A 10 10 MET CA C 622 60.746 57.147 3.599 1 1 79 . 4 1 1 A 10 10 MET CB C 622 33.293 31.740 1.553 1 1 82 . 4 1 1 A 11 11 LYS H H 623 7.762 8.117 -0.355 1 1 83 . 4 1 1 A 11 11 LYS HA H 623 4.008 4.163 -0.155 1 1 89 . 4 1 1 A 11 11 LYS CA C 623 59.812 59.249 0.563 1 1 90 . 4 1 1 A 11 11 LYS CB C 623 32.369 32.737 -0.368 1 1 94 . 4 1 1 A 12 12 GLN H H 624 7.820 8.460 -0.640 1 1 95 . 4 1 1 A 12 12 GLN HA H 624 4.112 4.193 -0.081 1 1 102 . 4 1 1 A 12 12 GLN CA C 624 59.626 58.556 1.070 1 1 103 . 4 1 1 A 12 12 GLN CB C 624 30.316 29.008 1.308 1 1 105 . 4 1 1 A 13 13 PHE H H 625 8.269 8.106 0.163 1 1 106 . 4 1 1 A 13 13 PHE HA H 625 3.801 4.193 -0.392 1 1 114 . 4 1 1 A 13 13 PHE CA C 625 61.679 61.170 0.509 1 1 115 . 4 1 1 A 13 13 PHE CB C 625 40.770 39.542 1.228 1 1 119 . 4 1 1 A 14 14 LYS H H 626 8.514 8.073 0.441 1 1 120 . 4 1 1 A 14 14 LYS HA H 626 3.642 3.904 -0.262 1 1 126 . 4 1 1 A 14 14 LYS CA C 626 61.119 59.970 1.149 1 1 127 . 4 1 1 A 14 14 LYS CB C 626 32.369 32.566 -0.197 1 1 131 . 4 1 1 A 15 15 ASP H H 627 8.586 8.118 0.468 1 1 132 . 4 1 1 A 15 15 ASP HA H 627 4.293 4.332 -0.039 1 1 135 . 4 1 1 A 15 15 ASP CA C 627 57.385 57.904 -0.519 1 1 136 . 4 1 1 A 15 15 ASP CB C 627 39.650 41.623 -1.973 1 1 137 . 4 1 1 A 16 16 MET H H 628 7.744 7.722 0.022 1 1 138 . 4 1 1 A 16 16 MET HA H 628 3.647 4.081 -0.434 1 1 146 . 4 1 1 A 16 16 MET CA C 628 59.626 58.221 1.405 1 1 147 . 4 1 1 A 16 16 MET CB C 628 31.050 32.215 -1.165 1 1 150 . 4 1 1 A 17 17 LEU H H 629 7.522 7.693 -0.171 1 1 151 . 4 1 1 A 17 17 LEU HA H 629 3.325 3.653 -0.328 1 1 160 . 4 1 1 A 17 17 LEU CA C 629 58.132 57.323 0.809 1 1 161 . 4 1 1 A 17 17 LEU CB C 629 39.837 41.110 -1.273 1 1 165 . 4 1 1 A 18 18 LEU H H 630 6.961 7.780 -0.819 1 1 166 . 4 1 1 A 18 18 LEU HA H 630 4.374 4.331 0.043 1 1 175 . 4 1 1 A 18 18 LEU CA C 630 57.759 58.099 -0.340 1 1 176 . 4 1 1 A 18 18 LEU CB C 630 42.824 41.284 1.540 1 1 180 . 4 1 1 A 19 19 GLU H H 631 8.539 8.238 0.301 1 1 181 . 4 1 1 A 19 19 GLU HA H 631 3.863 3.933 -0.070 1 1 186 . 4 1 1 A 19 19 GLU CA C 631 59.439 59.785 -0.346 1 1 187 . 4 1 1 A 19 19 GLU CB C 631 30.876 29.114 1.762 1 1 189 . 4 1 1 A 20 20 ARG H H 632 8.380 7.408 0.972 1 1 190 . 4 1 1 A 20 20 ARG HA H 632 4.259 4.324 -0.065 1 1 197 . 4 1 1 A 20 20 ARG CA C 632 54.025 55.509 -1.484 1 1 198 . 4 1 1 A 20 20 ARG CB C 632 29.569 30.397 -0.828 1 1 201 . 4 1 1 A 21 21 GLY H H 633 7.683 7.598 0.085 1 1 202 . 4 1 1 A 21 21 GLY HA2 H 633 3.830 3.897 -0.067 1 1 203 . 4 1 1 A 21 21 GLY CA C 633 47.118 46.901 0.217 1 1 204 . 4 1 1 A 22 22 VAL H H 634 8.098 7.926 0.172 1 1 205 . 4 1 1 A 22 22 VAL HA H 634 3.796 4.459 -0.663 1 1 213 . 4 1 1 A 22 22 VAL CA C 634 64.106 61.483 2.623 1 1 214 . 4 1 1 A 22 22 VAL CB C 634 30.876 29.486 1.390 1 1 217 . 4 1 1 A 23 23 SER H H 635 9.022 8.191 0.831 1 1 218 . 4 1 1 A 23 23 SER HA H 635 4.489 3.954 0.535 1 1 221 . 4 1 1 A 23 23 SER CA C 635 57.199 58.907 -1.708 1 1 222 . 4 1 1 A 23 23 SER CB C 635 64.479 63.134 1.345 1 1 223 . 4 1 1 A 24 24 ALA H H 636 8.918 8.313 0.605 1 1 224 . 4 1 1 A 24 24 ALA HA H 636 3.996 4.244 -0.248 1 1 228 . 4 1 1 A 24 24 ALA CA C 636 52.345 53.195 -0.850 1 1 229 . 4 1 1 A 24 24 ALA CB C 636 19.301 17.415 1.886 1 1 230 . 4 1 1 A 25 25 PHE H H 637 8.119 6.841 1.278 1 1 231 . 4 1 1 A 25 25 PHE HA H 637 4.702 4.830 -0.128 1 1 238 . 4 1 1 A 25 25 PHE CA C 637 56.639 56.106 0.533 1 1 239 . 4 1 1 A 25 25 PHE CB C 637 38.903 38.770 0.133 1 1 244 . 4 1 1 A 26 26 SER H H 638 7.800 7.456 0.344 1 1 245 . 4 1 1 A 26 26 SER HA H 638 4.818 5.147 -0.329 1 1 248 . 4 1 1 A 26 26 SER CB C 638 64.666 67.124 -2.458 1 1 249 . 4 1 1 A 27 27 THR H H 639 8.881 8.436 0.445 1 1 250 . 4 1 1 A 27 27 THR HA H 639 4.943 4.754 0.189 1 1 255 . 4 1 1 A 27 27 THR CA C 639 59.252 60.794 -1.542 1 1 256 . 4 1 1 A 27 27 THR CB C 639 72.880 70.045 2.835 1 1 258 . 4 1 1 A 28 28 TRP H H 640 9.322 9.268 0.054 1 1 259 . 4 1 1 A 28 28 TRP HA H 640 3.552 3.963 -0.411 1 1 267 . 4 1 1 A 28 28 TRP CA C 640 60.186 60.684 -0.498 1 1 268 . 4 1 1 A 28 28 TRP CB C 640 29.948 29.674 0.274 1 1 274 . 4 1 1 A 29 29 GLU H H 641 8.839 7.694 1.145 1 1 275 . 4 1 1 A 29 29 GLU HA H 641 3.573 4.059 -0.486 1 1 280 . 4 1 1 A 29 29 GLU CA C 641 60.746 59.175 1.571 1 1 281 . 4 1 1 A 29 29 GLU CB C 641 29.196 29.758 -0.562 1 1 283 . 4 1 1 A 30 30 LYS H H 642 7.667 7.318 0.349 1 1 284 . 4 1 1 A 30 30 LYS HA H 642 4.118 4.041 0.077 1 1 291 . 4 1 1 A 30 30 LYS CA C 642 58.879 59.818 -0.939 1 1 292 . 4 1 1 A 30 30 LYS CB C 642 33.293 32.002 1.291 1 1 296 . 4 1 1 A 31 31 GLU H H 643 7.748 7.755 -0.007 1 1 297 . 4 1 1 A 31 31 GLU HA H 643 4.047 3.822 0.225 1 1 302 . 4 1 1 A 31 31 GLU CA C 643 56.265 59.051 -2.786 1 1 303 . 4 1 1 A 31 31 GLU CB C 643 31.623 29.007 2.616 1 1 305 . 4 1 1 A 32 32 LEU H H 644 7.218 7.354 -0.136 1 1 306 . 4 1 1 A 32 32 LEU HA H 644 3.140 3.310 -0.170 1 1 316 . 4 1 1 A 32 32 LEU CA C 644 58.132 57.880 0.252 1 1 317 . 4 1 1 A 32 32 LEU CB C 644 41.890 41.685 0.205 1 1 321 . 4 1 1 A 33 33 HIS H H 645 8.471 7.978 0.493 1 1 322 . 4 1 1 A 33 33 HIS HA H 645 4.005 4.235 -0.230 1 1 327 . 4 1 1 A 33 33 HIS CA C 645 58.505 59.108 -0.603 1 1 328 . 4 1 1 A 33 33 HIS CB C 645 28.449 28.649 -0.200 1 1 331 . 4 1 1 A 34 34 LYS H H 646 7.429 6.851 0.578 1 1 332 . 4 1 1 A 34 34 LYS HA H 646 3.816 3.740 0.076 1 1 340 . 4 1 1 A 34 34 LYS CA C 646 58.505 59.215 -0.710 1 1 341 . 4 1 1 A 34 34 LYS CB C 646 34.615 32.381 2.234 1 1 345 . 4 1 1 A 35 35 ILE H H 647 7.152 7.538 -0.386 1 1 346 . 4 1 1 A 35 35 ILE HA H 647 4.156 4.095 0.061 1 1 354 . 4 1 1 A 35 35 ILE CA C 647 61.492 62.345 -0.853 1 1 355 . 4 1 1 A 35 35 ILE CB C 647 40.957 38.365 2.592 1 1 358 . 4 1 1 A 36 36 VAL H H 648 6.892 8.046 -1.154 1 1 359 . 4 1 1 A 36 36 VAL HA H 648 2.231 3.639 -1.408 1 1 367 . 4 1 1 A 36 36 VAL CA C 648 63.733 65.296 -1.563 1 1 368 . 4 1 1 A 36 36 VAL CB C 648 31.436 30.771 0.665 1 1 371 . 4 1 1 A 37 37 PHE H H 649 7.254 7.750 -0.496 1 1 372 . 4 1 1 A 37 37 PHE HA H 649 4.629 4.375 0.254 1 1 378 . 4 1 1 A 37 37 PHE CA C 649 56.078 60.813 -4.735 1 1 379 . 4 1 1 A 37 37 PHE CB C 649 38.717 38.493 0.224 1 1 383 . 4 1 1 A 38 38 ASP H H 650 7.527 7.830 -0.303 1 1 384 . 4 1 1 A 38 38 ASP HA H 650 4.690 4.961 -0.271 1 1 387 . 4 1 1 A 38 38 ASP CA C 650 51.971 50.839 1.132 1 1 388 . 4 1 1 A 38 38 ASP CB C 650 44.055 42.872 1.183 1 1 389 . 4 1 1 A 39 39 PRO HA H 651 4.267 4.601 -0.334 1 1 395 . 4 1 1 A 39 39 PRO CA C 651 65.599 64.192 1.407 1 1 396 . 4 1 1 A 39 39 PRO CB C 651 32.556 31.981 0.575 1 1 399 . 4 1 1 A 40 40 ARG H H 652 9.454 8.572 0.882 1 1 400 . 4 1 1 A 40 40 ARG HA H 652 3.978 4.268 -0.290 1 1 408 . 4 1 1 A 40 40 ARG CA C 652 58.505 58.521 -0.016 1 1 409 . 4 1 1 A 40 40 ARG CB C 652 30.129 30.197 -0.068 1 1 412 . 4 1 1 A 41 41 TYR H H 653 8.320 7.904 0.416 1 1 413 . 4 1 1 A 41 41 TYR HA H 653 4.145 4.459 -0.314 1 1 419 . 4 1 1 A 41 41 TYR CA C 653 61.119 60.648 0.471 1 1 420 . 4 1 1 A 41 41 TYR CB C 653 40.127 39.056 1.071 1 1 423 . 4 1 1 A 42 42 LEU H H 654 6.993 7.851 -0.858 1 1 424 . 4 1 1 A 42 42 LEU HA H 654 4.081 4.418 -0.337 1 1 433 . 4 1 1 A 42 42 LEU CA C 654 54.772 54.352 0.420 1 1 434 . 4 1 1 A 42 42 LEU CB C 654 41.890 42.179 -0.289 1 1 438 . 4 1 1 A 43 43 LEU H H 655 7.492 7.462 0.030 1 1 439 . 4 1 1 A 43 43 LEU HA H 655 4.053 4.179 -0.126 1 1 449 . 4 1 1 A 43 43 LEU CA C 655 56.452 57.222 -0.770 1 1 450 . 4 1 1 A 43 43 LEU CB C 655 43.757 41.902 1.855 1 1 454 . 4 1 1 A 44 44 LEU H H 656 6.524 7.223 -0.699 1 1 455 . 4 1 1 A 44 44 LEU HA H 656 4.570 4.178 0.392 1 1 465 . 4 1 1 A 44 44 LEU CA C 656 51.971 54.375 -2.404 1 1 466 . 4 1 1 A 44 44 LEU CB C 656 45.437 41.781 3.656 1 1 470 . 4 1 1 A 45 45 ASN H H 657 8.812 8.543 0.269 1 1 471 . 4 1 1 A 45 45 ASN HA H 657 4.677 5.040 -0.363 1 1 476 . 4 1 1 A 45 45 ASN CA C 657 51.411 50.328 1.083 1 1 477 . 4 1 1 A 45 45 ASN CB C 657 36.482 39.006 -2.524 1 1 478 . 4 1 1 A 46 46 PRO HA H 658 4.678 4.253 0.425 1 1 484 . 4 1 1 A 46 46 PRO CB C 658 32.369 31.900 0.469 1 1 487 . 4 1 1 A 47 47 LYS H H 659 7.930 8.124 -0.194 1 1 488 . 4 1 1 A 47 47 LYS HA H 659 3.795 4.223 -0.428 1 1 494 . 4 1 1 A 47 47 LYS CA C 659 59.355 58.971 0.384 1 1 495 . 4 1 1 A 47 47 LYS CB C 659 32.369 33.181 -0.812 1 1 499 . 4 1 1 A 48 48 GLU H H 660 7.927 8.256 -0.329 1 1 500 . 4 1 1 A 48 48 GLU HA H 660 3.780 4.077 -0.297 1 1 505 . 4 1 1 A 48 48 GLU CA C 660 58.505 59.311 -0.806 1 1 506 . 4 1 1 A 48 48 GLU CB C 660 31.249 29.215 2.034 1 1 508 . 4 1 1 A 49 49 ARG H H 661 8.427 8.150 0.277 1 1 509 . 4 1 1 A 49 49 ARG HA H 661 3.792 4.147 -0.355 1 1 515 . 4 1 1 A 49 49 ARG CA C 661 59.626 58.687 0.939 1 1 516 . 4 1 1 A 49 49 ARG CB C 661 31.249 29.714 1.535 1 1 519 . 4 1 1 A 50 50 LYS H H 662 6.770 7.766 -0.996 1 1 520 . 4 1 1 A 50 50 LYS HA H 662 3.416 3.931 -0.515 1 1 529 . 4 1 1 A 50 50 LYS CA C 662 58.505 59.374 -0.869 1 1 530 . 4 1 1 A 50 50 LYS CB C 662 31.996 32.254 -0.258 1 1 534 . 4 1 1 A 51 51 GLN H H 663 7.507 7.954 -0.447 1 1 535 . 4 1 1 A 51 51 GLN HA H 663 4.006 4.099 -0.093 1 1 541 . 4 1 1 A 51 51 GLN CA C 663 59.252 58.666 0.586 1 1 542 . 4 1 1 A 51 51 GLN CB C 663 28.822 27.991 0.831 1 1 544 . 4 1 1 A 52 52 VAL H H 664 8.038 7.653 0.385 1 1 545 . 4 1 1 A 52 52 VAL HA H 664 3.640 3.703 -0.063 1 1 553 . 4 1 1 A 52 52 VAL CA C 664 66.533 66.585 -0.052 1 1 554 . 4 1 1 A 52 52 VAL CB C 664 31.623 31.942 -0.319 1 1 557 . 4 1 1 A 53 53 PHE H H 665 8.756 8.396 0.360 1 1 558 . 4 1 1 A 53 53 PHE HA H 665 4.196 4.271 -0.075 1 1 564 . 4 1 1 A 53 53 PHE CA C 665 62.613 61.648 0.965 1 1 565 . 4 1 1 A 53 53 PHE CB C 665 40.397 39.318 1.079 1 1 568 . 4 1 1 A 54 54 ASP H H 666 9.000 8.652 0.348 1 1 569 . 4 1 1 A 54 54 ASP HA H 666 4.264 4.086 0.178 1 1 572 . 4 1 1 A 54 54 ASP CA C 666 57.572 57.485 0.087 1 1 573 . 4 1 1 A 54 54 ASP CB C 666 39.837 41.075 -1.238 1 1 574 . 4 1 1 A 55 55 GLN H H 667 7.619 8.125 -0.506 1 1 575 . 4 1 1 A 55 55 GLN HA H 667 4.027 4.169 -0.142 1 1 581 . 4 1 1 A 55 55 GLN CA C 667 58.692 58.123 0.569 1 1 582 . 4 1 1 A 55 55 GLN CB C 667 28.822 28.795 0.027 1 1 584 . 4 1 1 A 56 56 TYR H H 668 8.525 8.175 0.350 1 1 585 . 4 1 1 A 56 56 TYR HA H 668 4.095 4.174 -0.079 1 1 592 . 4 1 1 A 56 56 TYR CA C 668 61.306 61.296 0.010 1 1 593 . 4 1 1 A 56 56 TYR CB C 668 39.277 38.920 0.357 1 1 596 . 4 1 1 A 57 57 VAL H H 669 8.518 8.126 0.392 1 1 597 . 4 1 1 A 57 57 VAL HA H 669 3.076 3.588 -0.512 1 1 605 . 4 1 1 A 57 57 VAL CA C 669 66.720 65.879 0.841 1 1 606 . 4 1 1 A 57 57 VAL CB C 669 31.788 31.120 0.668 1 1 609 . 4 1 1 A 58 58 LYS H H 670 7.401 7.537 -0.136 1 1 610 . 4 1 1 A 58 58 LYS HA H 670 3.991 4.016 -0.025 1 1 616 . 4 1 1 A 58 58 LYS CA C 670 58.505 59.359 -0.854 1 1 617 . 4 1 1 A 58 58 LYS CB C 670 32.929 32.390 0.539 1 1 621 . 4 1 1 A 59 59 THR H H 671 7.976 7.570 0.406 1 1 622 . 4 1 1 A 59 59 THR HA H 671 3.960 3.923 0.037 1 1 627 . 4 1 1 A 59 59 THR CA C 671 65.599 65.077 0.522 1 1 628 . 4 1 1 A 59 59 THR CB C 671 69.327 68.856 0.471 1 1 630 . 4 1 1 A 60 60 ARG H H 672 8.262 8.087 0.175 1 1 631 . 4 1 1 A 60 60 ARG HA H 672 3.889 3.768 0.121 1 1 639 . 4 1 1 A 60 60 ARG CA C 672 57.572 59.174 -1.602 1 1 640 . 4 1 1 A 60 60 ARG CB C 672 29.584 29.549 0.035 1 1 643 . 4 1 1 A 61 61 ALA H H 673 7.955 7.591 0.364 1 1 644 . 4 1 1 A 61 61 ALA HA H 673 3.816 4.083 -0.267 1 1 648 . 4 1 1 A 61 61 ALA CA C 673 55.332 54.971 0.361 1 1 649 . 4 1 1 A 61 61 ALA CB C 673 18.566 18.315 0.251 1 1 650 . 4 1 1 A 62 62 GLU H H 674 7.286 7.833 -0.547 1 1 651 . 4 1 1 A 62 62 GLU HA H 674 4.029 4.044 -0.015 1 1 656 . 4 1 1 A 62 62 GLU CA C 674 58.692 59.631 -0.939 1 1 657 . 4 1 1 A 62 62 GLU CB C 674 29.575 29.346 0.229 1 1 659 . 4 1 1 A 63 63 GLU H H 675 7.851 7.568 0.283 1 1 660 . 4 1 1 A 63 63 GLU HA H 675 4.031 4.168 -0.137 1 1 664 . 4 1 1 A 63 63 GLU CA C 675 58.879 58.978 -0.099 1 1 665 . 4 1 1 A 63 63 GLU CB C 675 30.316 29.938 0.378 1 1 667 . 4 1 1 A 64 64 GLU H H 676 8.266 8.744 -0.478 1 1 668 . 4 1 1 A 64 64 GLU HA H 676 4.026 4.129 -0.103 1 1 673 . 4 1 1 A 64 64 GLU CA C 676 58.879 58.360 0.519 1 1 674 . 4 1 1 A 64 64 GLU CB C 676 30.135 28.301 1.834 1 1 676 . 4 1 1 A 65 65 ARG H H 677 7.906 7.960 -0.054 1 1 677 . 4 1 1 A 65 65 ARG HA H 677 4.093 4.253 -0.160 1 1 683 . 4 1 1 A 65 65 ARG CA C 677 58.132 58.327 -0.195 1 1 684 . 4 1 1 A 65 65 ARG CB C 677 30.695 30.446 0.249 1 1 687 . 4 1 1 A 66 66 ARG H H 678 7.801 7.935 -0.134 1 1 688 . 4 1 1 A 66 66 ARG HA H 678 4.094 4.155 -0.061 1 1 693 . 4 1 1 A 66 66 ARG CA C 678 57.759 57.925 -0.166 1 1 694 . 4 1 1 A 66 66 ARG CB C 678 31.063 29.532 1.531 1 1 697 . 4 1 1 A 67 67 GLU H H 679 8.092 7.815 0.277 1 1 698 . 4 1 1 A 67 67 GLU HA H 679 4.110 4.174 -0.064 1 1 702 . 4 1 1 A 67 67 GLU CA C 679 57.385 58.033 -0.648 1 1 703 . 4 1 1 A 67 67 GLU CB C 679 30.135 29.739 0.396 1 1 705 . 4 1 1 A 68 68 LYS H H 680 8.075 7.692 0.383 1 1 706 . 4 1 1 A 68 68 LYS HA H 680 4.198 4.533 -0.335 1 1 711 . 4 1 1 A 68 68 LYS CA C 680 56.825 57.206 -0.381 1 1 712 . 4 1 1 A 68 68 LYS CB C 680 32.929 33.781 -0.852 1 1 715 . 4 1 1 A 69 69 LYS H H 681 8.130 7.691 0.439 1 1 716 . 4 1 1 A 69 69 LYS HA H 681 4.222 4.088 0.134 1 1 721 . 4 1 1 A 69 69 LYS CA C 681 56.639 58.325 -1.686 1 1 722 . 4 1 1 A 69 69 LYS CB C 681 33.303 31.163 2.140 1 1 725 . 4 1 1 A 70 70 ASN H H 682 8.334 9.073 -0.739 1 1 726 . 4 1 1 A 70 70 ASN HA H 682 4.638 4.396 0.242 1 1 730 . 4 1 1 A 70 70 ASN CA C 682 53.465 56.550 -3.085 1 1 731 . 4 1 1 A 70 70 ASN CB C 682 39.277 38.452 0.825 1 1 1 . 5 1 1 A 2 2 ALA H H 614 8.560 8.197 0.363 1 1 2 . 5 1 1 A 2 2 ALA HA H 614 4.296 4.205 0.091 1 1 6 . 5 1 1 A 2 2 ALA CA C 614 52.718 52.728 -0.010 1 1 7 . 5 1 1 A 2 2 ALA CB C 614 19.861 18.423 1.438 1 1 8 . 5 1 1 A 3 3 MET H H 615 8.554 8.854 -0.300 1 1 9 . 5 1 1 A 3 3 MET HA H 615 4.397 4.129 0.268 1 1 13 . 5 1 1 A 3 3 MET CA C 615 55.892 56.984 -1.092 1 1 14 . 5 1 1 A 3 3 MET CB C 615 32.332 31.113 1.219 1 1 16 . 5 1 1 A 4 4 GLY H H 616 8.503 7.685 0.818 1 1 17 . 5 1 1 A 4 4 GLY HA2 H 616 3.957 4.057 -0.100 1 1 18 . 5 1 1 A 4 4 GLY CA C 616 45.064 44.749 0.315 1 1 19 . 5 1 1 A 5 5 SER H H 617 8.468 8.533 -0.065 1 1 20 . 5 1 1 A 5 5 SER HA H 617 4.354 4.580 -0.226 1 1 23 . 5 1 1 A 5 5 SER CA C 617 58.505 60.136 -1.631 1 1 24 . 5 1 1 A 5 5 SER CB C 617 64.666 64.184 0.482 1 1 25 . 5 1 1 A 6 6 LEU H H 618 8.773 8.216 0.557 1 1 26 . 5 1 1 A 6 6 LEU HA H 618 3.939 4.095 -0.156 1 1 36 . 5 1 1 A 6 6 LEU CA C 618 58.879 57.830 1.049 1 1 37 . 5 1 1 A 6 6 LEU CB C 618 41.517 41.590 -0.073 1 1 41 . 5 1 1 A 7 7 GLU H H 619 8.700 8.527 0.173 1 1 42 . 5 1 1 A 7 7 GLU HA H 619 3.822 3.898 -0.076 1 1 46 . 5 1 1 A 7 7 GLU CA C 619 60.537 59.858 0.679 1 1 47 . 5 1 1 A 7 7 GLU CB C 619 29.382 29.574 -0.192 1 1 49 . 5 1 1 A 8 8 ALA H H 620 7.936 8.192 -0.256 1 1 50 . 5 1 1 A 8 8 ALA HA H 620 4.111 4.104 0.007 1 1 54 . 5 1 1 A 8 8 ALA CA C 620 55.332 54.948 0.384 1 1 55 . 5 1 1 A 8 8 ALA CB C 620 18.741 18.604 0.137 1 1 56 . 5 1 1 A 9 9 ARG H H 621 8.378 7.740 0.638 1 1 57 . 5 1 1 A 9 9 ARG HA H 621 4.026 4.146 -0.120 1 1 65 . 5 1 1 A 9 9 ARG CA C 621 60.559 59.199 1.360 1 1 66 . 5 1 1 A 9 9 ARG CB C 621 30.689 29.860 0.829 1 1 69 . 5 1 1 A 10 10 MET H H 622 8.972 8.060 0.912 1 1 70 . 5 1 1 A 10 10 MET HA H 622 3.938 4.419 -0.481 1 1 78 . 5 1 1 A 10 10 MET CA C 622 60.746 57.023 3.723 1 1 79 . 5 1 1 A 10 10 MET CB C 622 33.293 31.849 1.444 1 1 82 . 5 1 1 A 11 11 LYS H H 623 7.762 8.043 -0.281 1 1 83 . 5 1 1 A 11 11 LYS HA H 623 4.008 4.192 -0.184 1 1 89 . 5 1 1 A 11 11 LYS CA C 623 59.812 58.802 1.010 1 1 90 . 5 1 1 A 11 11 LYS CB C 623 32.369 32.962 -0.593 1 1 94 . 5 1 1 A 12 12 GLN H H 624 7.820 8.452 -0.632 1 1 95 . 5 1 1 A 12 12 GLN HA H 624 4.112 4.049 0.063 1 1 102 . 5 1 1 A 12 12 GLN CA C 624 59.626 58.795 0.831 1 1 103 . 5 1 1 A 12 12 GLN CB C 624 30.316 28.987 1.329 1 1 105 . 5 1 1 A 13 13 PHE H H 625 8.269 8.082 0.187 1 1 106 . 5 1 1 A 13 13 PHE HA H 625 3.801 4.176 -0.375 1 1 114 . 5 1 1 A 13 13 PHE CA C 625 61.679 61.310 0.369 1 1 115 . 5 1 1 A 13 13 PHE CB C 625 40.770 39.156 1.614 1 1 119 . 5 1 1 A 14 14 LYS H H 626 8.514 8.128 0.386 1 1 120 . 5 1 1 A 14 14 LYS HA H 626 3.642 3.956 -0.314 1 1 126 . 5 1 1 A 14 14 LYS CA C 626 61.119 59.638 1.481 1 1 127 . 5 1 1 A 14 14 LYS CB C 626 32.369 32.257 0.112 1 1 131 . 5 1 1 A 15 15 ASP H H 627 8.586 8.066 0.520 1 1 132 . 5 1 1 A 15 15 ASP HA H 627 4.293 4.311 -0.018 1 1 135 . 5 1 1 A 15 15 ASP CA C 627 57.385 57.202 0.183 1 1 136 . 5 1 1 A 15 15 ASP CB C 627 39.650 41.262 -1.612 1 1 137 . 5 1 1 A 16 16 MET H H 628 7.744 7.849 -0.105 1 1 138 . 5 1 1 A 16 16 MET HA H 628 3.647 4.023 -0.376 1 1 146 . 5 1 1 A 16 16 MET CA C 628 59.626 58.894 0.732 1 1 147 . 5 1 1 A 16 16 MET CB C 628 31.050 32.652 -1.602 1 1 150 . 5 1 1 A 17 17 LEU H H 629 7.522 7.871 -0.349 1 1 151 . 5 1 1 A 17 17 LEU HA H 629 3.325 3.797 -0.472 1 1 160 . 5 1 1 A 17 17 LEU CA C 629 58.132 57.487 0.645 1 1 161 . 5 1 1 A 17 17 LEU CB C 629 39.837 41.153 -1.316 1 1 165 . 5 1 1 A 18 18 LEU H H 630 6.961 7.406 -0.445 1 1 166 . 5 1 1 A 18 18 LEU HA H 630 4.374 4.377 -0.003 1 1 175 . 5 1 1 A 18 18 LEU CA C 630 57.759 55.578 2.181 1 1 176 . 5 1 1 A 18 18 LEU CB C 630 42.824 42.669 0.155 1 1 180 . 5 1 1 A 19 19 GLU H H 631 8.539 7.903 0.636 1 1 181 . 5 1 1 A 19 19 GLU HA H 631 3.863 4.279 -0.416 1 1 186 . 5 1 1 A 19 19 GLU CA C 631 59.439 58.279 1.160 1 1 187 . 5 1 1 A 19 19 GLU CB C 631 30.876 30.425 0.451 1 1 189 . 5 1 1 A 20 20 ARG H H 632 8.380 7.766 0.614 1 1 190 . 5 1 1 A 20 20 ARG HA H 632 4.259 4.268 -0.009 1 1 197 . 5 1 1 A 20 20 ARG CA C 632 54.025 55.968 -1.943 1 1 198 . 5 1 1 A 20 20 ARG CB C 632 29.569 30.561 -0.992 1 1 201 . 5 1 1 A 21 21 GLY H H 633 7.683 7.863 -0.180 1 1 202 . 5 1 1 A 21 21 GLY HA2 H 633 3.830 3.943 -0.113 1 1 203 . 5 1 1 A 21 21 GLY CA C 633 47.118 46.738 0.380 1 1 204 . 5 1 1 A 22 22 VAL H H 634 8.098 8.204 -0.106 1 1 205 . 5 1 1 A 22 22 VAL HA H 634 3.796 4.303 -0.507 1 1 213 . 5 1 1 A 22 22 VAL CA C 634 64.106 61.782 2.324 1 1 214 . 5 1 1 A 22 22 VAL CB C 634 30.876 29.819 1.057 1 1 217 . 5 1 1 A 23 23 SER H H 635 9.022 8.425 0.597 1 1 218 . 5 1 1 A 23 23 SER HA H 635 4.489 3.922 0.567 1 1 221 . 5 1 1 A 23 23 SER CA C 635 57.199 58.862 -1.663 1 1 222 . 5 1 1 A 23 23 SER CB C 635 64.479 63.195 1.284 1 1 223 . 5 1 1 A 24 24 ALA H H 636 8.918 8.308 0.610 1 1 224 . 5 1 1 A 24 24 ALA HA H 636 3.996 3.755 0.241 1 1 228 . 5 1 1 A 24 24 ALA CA C 636 52.345 53.671 -1.326 1 1 229 . 5 1 1 A 24 24 ALA CB C 636 19.301 18.332 0.969 1 1 230 . 5 1 1 A 25 25 PHE H H 637 8.119 6.785 1.334 1 1 231 . 5 1 1 A 25 25 PHE HA H 637 4.702 4.824 -0.122 1 1 238 . 5 1 1 A 25 25 PHE CA C 637 56.639 55.687 0.952 1 1 239 . 5 1 1 A 25 25 PHE CB C 637 38.903 38.689 0.214 1 1 244 . 5 1 1 A 26 26 SER H H 638 7.800 8.302 -0.502 1 1 245 . 5 1 1 A 26 26 SER HA H 638 4.818 5.060 -0.242 1 1 248 . 5 1 1 A 26 26 SER CB C 638 64.666 67.257 -2.591 1 1 249 . 5 1 1 A 27 27 THR H H 639 8.881 8.447 0.434 1 1 250 . 5 1 1 A 27 27 THR HA H 639 4.943 4.703 0.240 1 1 255 . 5 1 1 A 27 27 THR CA C 639 59.252 61.250 -1.998 1 1 256 . 5 1 1 A 27 27 THR CB C 639 72.880 69.952 2.928 1 1 258 . 5 1 1 A 28 28 TRP H H 640 9.322 9.160 0.162 1 1 259 . 5 1 1 A 28 28 TRP HA H 640 3.552 4.497 -0.945 1 1 267 . 5 1 1 A 28 28 TRP CA C 640 60.186 60.534 -0.348 1 1 268 . 5 1 1 A 28 28 TRP CB C 640 29.948 29.541 0.407 1 1 274 . 5 1 1 A 29 29 GLU H H 641 8.839 7.661 1.178 1 1 275 . 5 1 1 A 29 29 GLU HA H 641 3.573 4.045 -0.472 1 1 280 . 5 1 1 A 29 29 GLU CA C 641 60.746 59.163 1.583 1 1 281 . 5 1 1 A 29 29 GLU CB C 641 29.196 29.742 -0.546 1 1 283 . 5 1 1 A 30 30 LYS H H 642 7.667 7.429 0.238 1 1 284 . 5 1 1 A 30 30 LYS HA H 642 4.118 4.150 -0.032 1 1 291 . 5 1 1 A 30 30 LYS CA C 642 58.879 59.625 -0.746 1 1 292 . 5 1 1 A 30 30 LYS CB C 642 33.293 31.929 1.364 1 1 296 . 5 1 1 A 31 31 GLU H H 643 7.748 7.703 0.045 1 1 297 . 5 1 1 A 31 31 GLU HA H 643 4.047 3.838 0.209 1 1 302 . 5 1 1 A 31 31 GLU CA C 643 56.265 59.073 -2.808 1 1 303 . 5 1 1 A 31 31 GLU CB C 643 31.623 29.045 2.578 1 1 305 . 5 1 1 A 32 32 LEU H H 644 7.218 7.372 -0.154 1 1 306 . 5 1 1 A 32 32 LEU HA H 644 3.140 3.280 -0.140 1 1 316 . 5 1 1 A 32 32 LEU CA C 644 58.132 57.855 0.277 1 1 317 . 5 1 1 A 32 32 LEU CB C 644 41.890 41.607 0.283 1 1 321 . 5 1 1 A 33 33 HIS H H 645 8.471 7.842 0.629 1 1 322 . 5 1 1 A 33 33 HIS HA H 645 4.005 3.993 0.012 1 1 327 . 5 1 1 A 33 33 HIS CA C 645 58.505 59.020 -0.515 1 1 328 . 5 1 1 A 33 33 HIS CB C 645 28.449 28.514 -0.065 1 1 331 . 5 1 1 A 34 34 LYS H H 646 7.429 6.972 0.457 1 1 332 . 5 1 1 A 34 34 LYS HA H 646 3.816 3.961 -0.145 1 1 340 . 5 1 1 A 34 34 LYS CA C 646 58.505 59.418 -0.913 1 1 341 . 5 1 1 A 34 34 LYS CB C 646 34.615 32.488 2.127 1 1 345 . 5 1 1 A 35 35 ILE H H 647 7.152 7.318 -0.166 1 1 346 . 5 1 1 A 35 35 ILE HA H 647 4.156 4.148 0.008 1 1 354 . 5 1 1 A 35 35 ILE CA C 647 61.492 61.556 -0.064 1 1 355 . 5 1 1 A 35 35 ILE CB C 647 40.957 38.355 2.602 1 1 358 . 5 1 1 A 36 36 VAL H H 648 6.892 7.956 -1.064 1 1 359 . 5 1 1 A 36 36 VAL HA H 648 2.231 3.184 -0.953 1 1 367 . 5 1 1 A 36 36 VAL CA C 648 63.733 66.148 -2.415 1 1 368 . 5 1 1 A 36 36 VAL CB C 648 31.436 30.996 0.440 1 1 371 . 5 1 1 A 37 37 PHE H H 649 7.254 7.672 -0.418 1 1 372 . 5 1 1 A 37 37 PHE HA H 649 4.629 4.353 0.276 1 1 378 . 5 1 1 A 37 37 PHE CA C 649 56.078 60.679 -4.601 1 1 379 . 5 1 1 A 37 37 PHE CB C 649 38.717 38.514 0.203 1 1 383 . 5 1 1 A 38 38 ASP H H 650 7.527 7.486 0.041 1 1 384 . 5 1 1 A 38 38 ASP HA H 650 4.690 4.976 -0.286 1 1 387 . 5 1 1 A 38 38 ASP CA C 650 51.971 50.713 1.258 1 1 388 . 5 1 1 A 38 38 ASP CB C 650 44.055 42.616 1.439 1 1 389 . 5 1 1 A 39 39 PRO HA H 651 4.267 4.541 -0.274 1 1 395 . 5 1 1 A 39 39 PRO CA C 651 65.599 64.266 1.333 1 1 396 . 5 1 1 A 39 39 PRO CB C 651 32.556 31.993 0.563 1 1 399 . 5 1 1 A 40 40 ARG H H 652 9.454 8.890 0.564 1 1 400 . 5 1 1 A 40 40 ARG HA H 652 3.978 4.250 -0.272 1 1 408 . 5 1 1 A 40 40 ARG CA C 652 58.505 58.046 0.459 1 1 409 . 5 1 1 A 40 40 ARG CB C 652 30.129 28.996 1.133 1 1 412 . 5 1 1 A 41 41 TYR H H 653 8.320 7.832 0.488 1 1 413 . 5 1 1 A 41 41 TYR HA H 653 4.145 4.053 0.092 1 1 419 . 5 1 1 A 41 41 TYR CA C 653 61.119 60.123 0.996 1 1 420 . 5 1 1 A 41 41 TYR CB C 653 40.127 39.193 0.934 1 1 423 . 5 1 1 A 42 42 LEU H H 654 6.993 7.641 -0.648 1 1 424 . 5 1 1 A 42 42 LEU HA H 654 4.081 4.459 -0.378 1 1 433 . 5 1 1 A 42 42 LEU CA C 654 54.772 54.480 0.292 1 1 434 . 5 1 1 A 42 42 LEU CB C 654 41.890 41.913 -0.023 1 1 438 . 5 1 1 A 43 43 LEU H H 655 7.492 8.036 -0.544 1 1 439 . 5 1 1 A 43 43 LEU HA H 655 4.053 4.201 -0.148 1 1 449 . 5 1 1 A 43 43 LEU CA C 655 56.452 57.742 -1.290 1 1 450 . 5 1 1 A 43 43 LEU CB C 655 43.757 42.115 1.642 1 1 454 . 5 1 1 A 44 44 LEU H H 656 6.524 7.718 -1.194 1 1 455 . 5 1 1 A 44 44 LEU HA H 656 4.570 4.199 0.371 1 1 465 . 5 1 1 A 44 44 LEU CA C 656 51.971 54.545 -2.574 1 1 466 . 5 1 1 A 44 44 LEU CB C 656 45.437 41.792 3.645 1 1 470 . 5 1 1 A 45 45 ASN H H 657 8.812 8.733 0.079 1 1 471 . 5 1 1 A 45 45 ASN HA H 657 4.677 5.023 -0.346 1 1 476 . 5 1 1 A 45 45 ASN CA C 657 51.411 50.486 0.925 1 1 477 . 5 1 1 A 45 45 ASN CB C 657 36.482 39.379 -2.897 1 1 478 . 5 1 1 A 46 46 PRO HA H 658 4.678 4.227 0.451 1 1 484 . 5 1 1 A 46 46 PRO CB C 658 32.369 31.841 0.528 1 1 487 . 5 1 1 A 47 47 LYS H H 659 7.930 8.095 -0.165 1 1 488 . 5 1 1 A 47 47 LYS HA H 659 3.795 4.194 -0.399 1 1 494 . 5 1 1 A 47 47 LYS CA C 659 59.355 59.010 0.345 1 1 495 . 5 1 1 A 47 47 LYS CB C 659 32.369 33.132 -0.763 1 1 499 . 5 1 1 A 48 48 GLU H H 660 7.927 8.233 -0.306 1 1 500 . 5 1 1 A 48 48 GLU HA H 660 3.780 4.012 -0.232 1 1 505 . 5 1 1 A 48 48 GLU CA C 660 58.505 59.308 -0.803 1 1 506 . 5 1 1 A 48 48 GLU CB C 660 31.249 29.029 2.220 1 1 508 . 5 1 1 A 49 49 ARG H H 661 8.427 7.836 0.591 1 1 509 . 5 1 1 A 49 49 ARG HA H 661 3.792 3.918 -0.126 1 1 515 . 5 1 1 A 49 49 ARG CA C 661 59.626 58.575 1.051 1 1 516 . 5 1 1 A 49 49 ARG CB C 661 31.249 29.410 1.839 1 1 519 . 5 1 1 A 50 50 LYS H H 662 6.770 7.655 -0.885 1 1 520 . 5 1 1 A 50 50 LYS HA H 662 3.416 3.888 -0.472 1 1 529 . 5 1 1 A 50 50 LYS CA C 662 58.505 59.333 -0.828 1 1 530 . 5 1 1 A 50 50 LYS CB C 662 31.996 31.947 0.049 1 1 534 . 5 1 1 A 51 51 GLN H H 663 7.507 7.775 -0.268 1 1 535 . 5 1 1 A 51 51 GLN HA H 663 4.006 4.123 -0.117 1 1 541 . 5 1 1 A 51 51 GLN CA C 663 59.252 58.350 0.902 1 1 542 . 5 1 1 A 51 51 GLN CB C 663 28.822 28.469 0.353 1 1 544 . 5 1 1 A 52 52 VAL H H 664 8.038 7.789 0.249 1 1 545 . 5 1 1 A 52 52 VAL HA H 664 3.640 3.691 -0.051 1 1 553 . 5 1 1 A 52 52 VAL CA C 664 66.533 66.157 0.376 1 1 554 . 5 1 1 A 52 52 VAL CB C 664 31.623 31.615 0.008 1 1 557 . 5 1 1 A 53 53 PHE H H 665 8.756 8.123 0.633 1 1 558 . 5 1 1 A 53 53 PHE HA H 665 4.196 4.412 -0.216 1 1 564 . 5 1 1 A 53 53 PHE CA C 665 62.613 61.553 1.060 1 1 565 . 5 1 1 A 53 53 PHE CB C 665 40.397 39.258 1.139 1 1 568 . 5 1 1 A 54 54 ASP H H 666 9.000 8.163 0.837 1 1 569 . 5 1 1 A 54 54 ASP HA H 666 4.264 3.939 0.325 1 1 572 . 5 1 1 A 54 54 ASP CA C 666 57.572 57.157 0.415 1 1 573 . 5 1 1 A 54 54 ASP CB C 666 39.837 40.853 -1.016 1 1 574 . 5 1 1 A 55 55 GLN H H 667 7.619 7.805 -0.186 1 1 575 . 5 1 1 A 55 55 GLN HA H 667 4.027 4.110 -0.083 1 1 581 . 5 1 1 A 55 55 GLN CA C 667 58.692 58.589 0.103 1 1 582 . 5 1 1 A 55 55 GLN CB C 667 28.822 28.804 0.018 1 1 584 . 5 1 1 A 56 56 TYR H H 668 8.525 7.929 0.596 1 1 585 . 5 1 1 A 56 56 TYR HA H 668 4.095 4.176 -0.081 1 1 592 . 5 1 1 A 56 56 TYR CA C 668 61.306 61.352 -0.046 1 1 593 . 5 1 1 A 56 56 TYR CB C 668 39.277 38.479 0.798 1 1 596 . 5 1 1 A 57 57 VAL H H 669 8.518 7.910 0.608 1 1 597 . 5 1 1 A 57 57 VAL HA H 669 3.076 3.392 -0.316 1 1 605 . 5 1 1 A 57 57 VAL CA C 669 66.720 65.928 0.792 1 1 606 . 5 1 1 A 57 57 VAL CB C 669 31.788 30.974 0.814 1 1 609 . 5 1 1 A 58 58 LYS H H 670 7.401 7.627 -0.226 1 1 610 . 5 1 1 A 58 58 LYS HA H 670 3.991 4.000 -0.009 1 1 616 . 5 1 1 A 58 58 LYS CA C 670 58.505 59.268 -0.763 1 1 617 . 5 1 1 A 58 58 LYS CB C 670 32.929 32.229 0.700 1 1 621 . 5 1 1 A 59 59 THR H H 671 7.976 7.693 0.283 1 1 622 . 5 1 1 A 59 59 THR HA H 671 3.960 3.891 0.069 1 1 627 . 5 1 1 A 59 59 THR CA C 671 65.599 65.444 0.155 1 1 628 . 5 1 1 A 59 59 THR CB C 671 69.327 68.674 0.653 1 1 630 . 5 1 1 A 60 60 ARG H H 672 8.262 7.861 0.401 1 1 631 . 5 1 1 A 60 60 ARG HA H 672 3.889 3.920 -0.031 1 1 639 . 5 1 1 A 60 60 ARG CA C 672 57.572 59.408 -1.836 1 1 640 . 5 1 1 A 60 60 ARG CB C 672 29.584 29.567 0.017 1 1 643 . 5 1 1 A 61 61 ALA H H 673 7.955 7.719 0.236 1 1 644 . 5 1 1 A 61 61 ALA HA H 673 3.816 4.164 -0.348 1 1 648 . 5 1 1 A 61 61 ALA CA C 673 55.332 55.042 0.290 1 1 649 . 5 1 1 A 61 61 ALA CB C 673 18.566 18.628 -0.062 1 1 650 . 5 1 1 A 62 62 GLU H H 674 7.286 7.898 -0.612 1 1 651 . 5 1 1 A 62 62 GLU HA H 674 4.029 4.022 0.007 1 1 656 . 5 1 1 A 62 62 GLU CA C 674 58.692 59.563 -0.871 1 1 657 . 5 1 1 A 62 62 GLU CB C 674 29.575 29.484 0.091 1 1 659 . 5 1 1 A 63 63 GLU H H 675 7.851 7.762 0.089 1 1 660 . 5 1 1 A 63 63 GLU HA H 675 4.031 4.095 -0.064 1 1 664 . 5 1 1 A 63 63 GLU CA C 675 58.879 59.295 -0.416 1 1 665 . 5 1 1 A 63 63 GLU CB C 675 30.316 29.716 0.600 1 1 667 . 5 1 1 A 64 64 GLU H H 676 8.266 8.587 -0.321 1 1 668 . 5 1 1 A 64 64 GLU HA H 676 4.026 4.142 -0.116 1 1 673 . 5 1 1 A 64 64 GLU CA C 676 58.879 59.245 -0.366 1 1 674 . 5 1 1 A 64 64 GLU CB C 676 30.135 29.688 0.447 1 1 676 . 5 1 1 A 65 65 ARG H H 677 7.906 8.420 -0.514 1 1 677 . 5 1 1 A 65 65 ARG HA H 677 4.093 4.043 0.050 1 1 683 . 5 1 1 A 65 65 ARG CA C 677 58.132 59.393 -1.261 1 1 684 . 5 1 1 A 65 65 ARG CB C 677 30.695 29.825 0.870 1 1 687 . 5 1 1 A 66 66 ARG H H 678 7.801 7.984 -0.183 1 1 688 . 5 1 1 A 66 66 ARG HA H 678 4.094 4.041 0.053 1 1 693 . 5 1 1 A 66 66 ARG CA C 678 57.759 58.978 -1.219 1 1 694 . 5 1 1 A 66 66 ARG CB C 678 31.063 30.074 0.989 1 1 697 . 5 1 1 A 67 67 GLU H H 679 8.092 7.606 0.486 1 1 698 . 5 1 1 A 67 67 GLU HA H 679 4.110 4.362 -0.252 1 1 702 . 5 1 1 A 67 67 GLU CA C 679 57.385 58.113 -0.728 1 1 703 . 5 1 1 A 67 67 GLU CB C 679 30.135 30.646 -0.511 1 1 705 . 5 1 1 A 68 68 LYS H H 680 8.075 8.228 -0.153 1 1 706 . 5 1 1 A 68 68 LYS HA H 680 4.198 4.530 -0.332 1 1 711 . 5 1 1 A 68 68 LYS CA C 680 56.825 54.511 2.314 1 1 712 . 5 1 1 A 68 68 LYS CB C 680 32.929 32.289 0.640 1 1 715 . 5 1 1 A 69 69 LYS H H 681 8.130 8.183 -0.053 1 1 716 . 5 1 1 A 69 69 LYS HA H 681 4.222 3.916 0.306 1 1 721 . 5 1 1 A 69 69 LYS CA C 681 56.639 58.312 -1.673 1 1 722 . 5 1 1 A 69 69 LYS CB C 681 33.303 32.441 0.862 1 1 725 . 5 1 1 A 70 70 ASN H H 682 8.334 7.785 0.549 1 1 726 . 5 1 1 A 70 70 ASN HA H 682 4.638 4.862 -0.224 1 1 730 . 5 1 1 A 70 70 ASN CA C 682 53.465 52.338 1.127 1 1 731 . 5 1 1 A 70 70 ASN CB C 682 39.277 38.954 0.323 1 1 1 . 6 1 1 A 2 2 ALA H H 614 8.560 8.514 0.046 1 1 2 . 6 1 1 A 2 2 ALA HA H 614 4.296 3.883 0.413 1 1 6 . 6 1 1 A 2 2 ALA CA C 614 52.718 52.957 -0.239 1 1 7 . 6 1 1 A 2 2 ALA CB C 614 19.861 17.328 2.533 1 1 8 . 6 1 1 A 3 3 MET H H 615 8.554 7.728 0.826 1 1 9 . 6 1 1 A 3 3 MET HA H 615 4.397 5.054 -0.657 1 1 13 . 6 1 1 A 3 3 MET CA C 615 55.892 54.608 1.284 1 1 14 . 6 1 1 A 3 3 MET CB C 615 32.332 34.449 -2.117 1 1 16 . 6 1 1 A 4 4 GLY H H 616 8.503 8.822 -0.319 1 1 17 . 6 1 1 A 4 4 GLY HA2 H 616 3.957 4.224 -0.267 1 1 18 . 6 1 1 A 4 4 GLY CA C 616 45.064 43.715 1.349 1 1 19 . 6 1 1 A 5 5 SER H H 617 8.468 8.895 -0.427 1 1 20 . 6 1 1 A 5 5 SER HA H 617 4.354 4.580 -0.226 1 1 23 . 6 1 1 A 5 5 SER CA C 617 58.505 59.692 -1.187 1 1 24 . 6 1 1 A 5 5 SER CB C 617 64.666 63.946 0.720 1 1 25 . 6 1 1 A 6 6 LEU H H 618 8.773 8.112 0.661 1 1 26 . 6 1 1 A 6 6 LEU HA H 618 3.939 4.201 -0.262 1 1 36 . 6 1 1 A 6 6 LEU CA C 618 58.879 56.865 2.014 1 1 37 . 6 1 1 A 6 6 LEU CB C 618 41.517 42.664 -1.147 1 1 41 . 6 1 1 A 7 7 GLU H H 619 8.700 8.324 0.376 1 1 42 . 6 1 1 A 7 7 GLU HA H 619 3.822 4.075 -0.253 1 1 46 . 6 1 1 A 7 7 GLU CA C 619 60.537 59.164 1.373 1 1 47 . 6 1 1 A 7 7 GLU CB C 619 29.382 29.494 -0.112 1 1 49 . 6 1 1 A 8 8 ALA H H 620 7.936 8.301 -0.365 1 1 50 . 6 1 1 A 8 8 ALA HA H 620 4.111 4.095 0.016 1 1 54 . 6 1 1 A 8 8 ALA CA C 620 55.332 54.870 0.462 1 1 55 . 6 1 1 A 8 8 ALA CB C 620 18.741 18.261 0.480 1 1 56 . 6 1 1 A 9 9 ARG H H 621 8.378 7.978 0.400 1 1 57 . 6 1 1 A 9 9 ARG HA H 621 4.026 4.136 -0.110 1 1 65 . 6 1 1 A 9 9 ARG CA C 621 60.559 59.265 1.294 1 1 66 . 6 1 1 A 9 9 ARG CB C 621 30.689 30.121 0.568 1 1 69 . 6 1 1 A 10 10 MET H H 622 8.972 8.133 0.839 1 1 70 . 6 1 1 A 10 10 MET HA H 622 3.938 4.397 -0.459 1 1 78 . 6 1 1 A 10 10 MET CA C 622 60.746 57.286 3.460 1 1 79 . 6 1 1 A 10 10 MET CB C 622 33.293 31.869 1.424 1 1 82 . 6 1 1 A 11 11 LYS H H 623 7.762 7.809 -0.047 1 1 83 . 6 1 1 A 11 11 LYS HA H 623 4.008 4.174 -0.166 1 1 89 . 6 1 1 A 11 11 LYS CA C 623 59.812 59.174 0.638 1 1 90 . 6 1 1 A 11 11 LYS CB C 623 32.369 32.654 -0.285 1 1 94 . 6 1 1 A 12 12 GLN H H 624 7.820 8.342 -0.522 1 1 95 . 6 1 1 A 12 12 GLN HA H 624 4.112 4.184 -0.072 1 1 102 . 6 1 1 A 12 12 GLN CA C 624 59.626 58.412 1.214 1 1 103 . 6 1 1 A 12 12 GLN CB C 624 30.316 28.928 1.388 1 1 105 . 6 1 1 A 13 13 PHE H H 625 8.269 8.085 0.184 1 1 106 . 6 1 1 A 13 13 PHE HA H 625 3.801 4.158 -0.357 1 1 114 . 6 1 1 A 13 13 PHE CA C 625 61.679 61.410 0.269 1 1 115 . 6 1 1 A 13 13 PHE CB C 625 40.770 39.367 1.403 1 1 119 . 6 1 1 A 14 14 LYS H H 626 8.514 8.211 0.303 1 1 120 . 6 1 1 A 14 14 LYS HA H 626 3.642 3.959 -0.317 1 1 126 . 6 1 1 A 14 14 LYS CA C 626 61.119 60.209 0.910 1 1 127 . 6 1 1 A 14 14 LYS CB C 626 32.369 32.703 -0.334 1 1 131 . 6 1 1 A 15 15 ASP H H 627 8.586 8.229 0.357 1 1 132 . 6 1 1 A 15 15 ASP HA H 627 4.293 4.368 -0.075 1 1 135 . 6 1 1 A 15 15 ASP CA C 627 57.385 57.879 -0.494 1 1 136 . 6 1 1 A 15 15 ASP CB C 627 39.650 41.415 -1.765 1 1 137 . 6 1 1 A 16 16 MET H H 628 7.744 7.752 -0.008 1 1 138 . 6 1 1 A 16 16 MET HA H 628 3.647 4.095 -0.448 1 1 146 . 6 1 1 A 16 16 MET CA C 628 59.626 58.313 1.313 1 1 147 . 6 1 1 A 16 16 MET CB C 628 31.050 32.142 -1.092 1 1 150 . 6 1 1 A 17 17 LEU H H 629 7.522 7.937 -0.415 1 1 151 . 6 1 1 A 17 17 LEU HA H 629 3.325 3.822 -0.497 1 1 160 . 6 1 1 A 17 17 LEU CA C 629 58.132 57.532 0.600 1 1 161 . 6 1 1 A 17 17 LEU CB C 629 39.837 41.034 -1.197 1 1 165 . 6 1 1 A 18 18 LEU H H 630 6.961 7.722 -0.761 1 1 166 . 6 1 1 A 18 18 LEU HA H 630 4.374 4.442 -0.068 1 1 175 . 6 1 1 A 18 18 LEU CA C 630 57.759 57.380 0.379 1 1 176 . 6 1 1 A 18 18 LEU CB C 630 42.824 41.547 1.277 1 1 180 . 6 1 1 A 19 19 GLU H H 631 8.539 7.951 0.588 1 1 181 . 6 1 1 A 19 19 GLU HA H 631 3.863 4.040 -0.177 1 1 186 . 6 1 1 A 19 19 GLU CA C 631 59.439 59.398 0.041 1 1 187 . 6 1 1 A 19 19 GLU CB C 631 30.876 29.628 1.248 1 1 189 . 6 1 1 A 20 20 ARG H H 632 8.380 7.539 0.841 1 1 190 . 6 1 1 A 20 20 ARG HA H 632 4.259 4.359 -0.100 1 1 197 . 6 1 1 A 20 20 ARG CA C 632 54.025 55.400 -1.375 1 1 198 . 6 1 1 A 20 20 ARG CB C 632 29.569 30.232 -0.663 1 1 201 . 6 1 1 A 21 21 GLY H H 633 7.683 7.875 -0.192 1 1 202 . 6 1 1 A 21 21 GLY HA2 H 633 3.830 3.915 -0.085 1 1 203 . 6 1 1 A 21 21 GLY CA C 633 47.118 46.954 0.164 1 1 204 . 6 1 1 A 22 22 VAL H H 634 8.098 8.028 0.070 1 1 205 . 6 1 1 A 22 22 VAL HA H 634 3.796 4.566 -0.770 1 1 213 . 6 1 1 A 22 22 VAL CA C 634 64.106 61.723 2.383 1 1 214 . 6 1 1 A 22 22 VAL CB C 634 30.876 29.631 1.245 1 1 217 . 6 1 1 A 23 23 SER H H 635 9.022 8.451 0.571 1 1 218 . 6 1 1 A 23 23 SER HA H 635 4.489 3.968 0.521 1 1 221 . 6 1 1 A 23 23 SER CA C 635 57.199 58.918 -1.719 1 1 222 . 6 1 1 A 23 23 SER CB C 635 64.479 63.270 1.209 1 1 223 . 6 1 1 A 24 24 ALA H H 636 8.918 8.215 0.703 1 1 224 . 6 1 1 A 24 24 ALA HA H 636 3.996 3.841 0.155 1 1 228 . 6 1 1 A 24 24 ALA CA C 636 52.345 54.146 -1.801 1 1 229 . 6 1 1 A 24 24 ALA CB C 636 19.301 18.152 1.149 1 1 230 . 6 1 1 A 25 25 PHE H H 637 8.119 6.619 1.500 1 1 231 . 6 1 1 A 25 25 PHE HA H 637 4.702 4.831 -0.129 1 1 238 . 6 1 1 A 25 25 PHE CA C 637 56.639 55.790 0.849 1 1 239 . 6 1 1 A 25 25 PHE CB C 637 38.903 38.870 0.033 1 1 244 . 6 1 1 A 26 26 SER H H 638 7.800 8.431 -0.631 1 1 245 . 6 1 1 A 26 26 SER HA H 638 4.818 5.192 -0.374 1 1 248 . 6 1 1 A 26 26 SER CB C 638 64.666 66.635 -1.969 1 1 249 . 6 1 1 A 27 27 THR H H 639 8.881 8.478 0.403 1 1 250 . 6 1 1 A 27 27 THR HA H 639 4.943 4.935 0.008 1 1 255 . 6 1 1 A 27 27 THR CA C 639 59.252 60.330 -1.078 1 1 256 . 6 1 1 A 27 27 THR CB C 639 72.880 70.790 2.090 1 1 258 . 6 1 1 A 28 28 TRP H H 640 9.322 9.349 -0.027 1 1 259 . 6 1 1 A 28 28 TRP HA H 640 3.552 4.011 -0.459 1 1 267 . 6 1 1 A 28 28 TRP CA C 640 60.186 60.912 -0.726 1 1 268 . 6 1 1 A 28 28 TRP CB C 640 29.948 29.603 0.345 1 1 274 . 6 1 1 A 29 29 GLU H H 641 8.839 7.908 0.931 1 1 275 . 6 1 1 A 29 29 GLU HA H 641 3.573 3.924 -0.351 1 1 280 . 6 1 1 A 29 29 GLU CA C 641 60.746 59.095 1.651 1 1 281 . 6 1 1 A 29 29 GLU CB C 641 29.196 29.248 -0.052 1 1 283 . 6 1 1 A 30 30 LYS H H 642 7.667 7.422 0.245 1 1 284 . 6 1 1 A 30 30 LYS HA H 642 4.118 4.126 -0.008 1 1 291 . 6 1 1 A 30 30 LYS CA C 642 58.879 59.909 -1.030 1 1 292 . 6 1 1 A 30 30 LYS CB C 642 33.293 32.159 1.134 1 1 296 . 6 1 1 A 31 31 GLU H H 643 7.748 7.678 0.070 1 1 297 . 6 1 1 A 31 31 GLU HA H 643 4.047 3.867 0.180 1 1 302 . 6 1 1 A 31 31 GLU CA C 643 56.265 58.935 -2.670 1 1 303 . 6 1 1 A 31 31 GLU CB C 643 31.623 29.135 2.488 1 1 305 . 6 1 1 A 32 32 LEU H H 644 7.218 7.341 -0.123 1 1 306 . 6 1 1 A 32 32 LEU HA H 644 3.140 3.287 -0.147 1 1 316 . 6 1 1 A 32 32 LEU CA C 644 58.132 57.748 0.384 1 1 317 . 6 1 1 A 32 32 LEU CB C 644 41.890 41.643 0.247 1 1 321 . 6 1 1 A 33 33 HIS H H 645 8.471 7.906 0.565 1 1 322 . 6 1 1 A 33 33 HIS HA H 645 4.005 4.078 -0.073 1 1 327 . 6 1 1 A 33 33 HIS CA C 645 58.505 59.033 -0.528 1 1 328 . 6 1 1 A 33 33 HIS CB C 645 28.449 28.413 0.036 1 1 331 . 6 1 1 A 34 34 LYS H H 646 7.429 7.006 0.423 1 1 332 . 6 1 1 A 34 34 LYS HA H 646 3.816 3.767 0.049 1 1 340 . 6 1 1 A 34 34 LYS CA C 646 58.505 59.023 -0.518 1 1 341 . 6 1 1 A 34 34 LYS CB C 646 34.615 32.301 2.314 1 1 345 . 6 1 1 A 35 35 ILE H H 647 7.152 7.262 -0.110 1 1 346 . 6 1 1 A 35 35 ILE HA H 647 4.156 4.143 0.013 1 1 354 . 6 1 1 A 35 35 ILE CA C 647 61.492 61.333 0.159 1 1 355 . 6 1 1 A 35 35 ILE CB C 647 40.957 38.318 2.639 1 1 358 . 6 1 1 A 36 36 VAL H H 648 6.892 8.035 -1.143 1 1 359 . 6 1 1 A 36 36 VAL HA H 648 2.231 3.229 -0.998 1 1 367 . 6 1 1 A 36 36 VAL CA C 648 63.733 65.664 -1.931 1 1 368 . 6 1 1 A 36 36 VAL CB C 648 31.436 31.040 0.396 1 1 371 . 6 1 1 A 37 37 PHE H H 649 7.254 7.672 -0.418 1 1 372 . 6 1 1 A 37 37 PHE HA H 649 4.629 4.172 0.457 1 1 378 . 6 1 1 A 37 37 PHE CA C 649 56.078 60.612 -4.534 1 1 379 . 6 1 1 A 37 37 PHE CB C 649 38.717 38.870 -0.153 1 1 383 . 6 1 1 A 38 38 ASP H H 650 7.527 7.336 0.191 1 1 384 . 6 1 1 A 38 38 ASP HA H 650 4.690 4.866 -0.176 1 1 387 . 6 1 1 A 38 38 ASP CA C 650 51.971 50.995 0.976 1 1 388 . 6 1 1 A 38 38 ASP CB C 650 44.055 42.558 1.497 1 1 389 . 6 1 1 A 39 39 PRO HA H 651 4.267 4.487 -0.220 1 1 395 . 6 1 1 A 39 39 PRO CA C 651 65.599 64.297 1.302 1 1 396 . 6 1 1 A 39 39 PRO CB C 651 32.556 32.013 0.543 1 1 399 . 6 1 1 A 40 40 ARG H H 652 9.454 8.829 0.625 1 1 400 . 6 1 1 A 40 40 ARG HA H 652 3.978 4.158 -0.180 1 1 408 . 6 1 1 A 40 40 ARG CA C 652 58.505 57.945 0.560 1 1 409 . 6 1 1 A 40 40 ARG CB C 652 30.129 28.867 1.262 1 1 412 . 6 1 1 A 41 41 TYR H H 653 8.320 8.093 0.227 1 1 413 . 6 1 1 A 41 41 TYR HA H 653 4.145 3.791 0.354 1 1 419 . 6 1 1 A 41 41 TYR CA C 653 61.119 59.971 1.148 1 1 420 . 6 1 1 A 41 41 TYR CB C 653 40.127 39.136 0.991 1 1 423 . 6 1 1 A 42 42 LEU H H 654 6.993 7.724 -0.731 1 1 424 . 6 1 1 A 42 42 LEU HA H 654 4.081 4.408 -0.327 1 1 433 . 6 1 1 A 42 42 LEU CA C 654 54.772 54.297 0.475 1 1 434 . 6 1 1 A 42 42 LEU CB C 654 41.890 42.007 -0.117 1 1 438 . 6 1 1 A 43 43 LEU H H 655 7.492 7.722 -0.230 1 1 439 . 6 1 1 A 43 43 LEU HA H 655 4.053 4.254 -0.201 1 1 449 . 6 1 1 A 43 43 LEU CA C 655 56.452 57.425 -0.973 1 1 450 . 6 1 1 A 43 43 LEU CB C 655 43.757 42.115 1.642 1 1 454 . 6 1 1 A 44 44 LEU H H 656 6.524 7.956 -1.432 1 1 455 . 6 1 1 A 44 44 LEU HA H 656 4.570 4.313 0.257 1 1 465 . 6 1 1 A 44 44 LEU CA C 656 51.971 54.726 -2.755 1 1 466 . 6 1 1 A 44 44 LEU CB C 656 45.437 41.947 3.490 1 1 470 . 6 1 1 A 45 45 ASN H H 657 8.812 8.688 0.124 1 1 471 . 6 1 1 A 45 45 ASN HA H 657 4.677 5.076 -0.399 1 1 476 . 6 1 1 A 45 45 ASN CA C 657 51.411 50.495 0.916 1 1 477 . 6 1 1 A 45 45 ASN CB C 657 36.482 38.864 -2.382 1 1 478 . 6 1 1 A 46 46 PRO HA H 658 4.678 4.219 0.459 1 1 484 . 6 1 1 A 46 46 PRO CB C 658 32.369 31.850 0.519 1 1 487 . 6 1 1 A 47 47 LYS H H 659 7.930 8.187 -0.257 1 1 488 . 6 1 1 A 47 47 LYS HA H 659 3.795 4.154 -0.359 1 1 494 . 6 1 1 A 47 47 LYS CA C 659 59.355 59.136 0.219 1 1 495 . 6 1 1 A 47 47 LYS CB C 659 32.369 32.864 -0.495 1 1 499 . 6 1 1 A 48 48 GLU H H 660 7.927 8.243 -0.316 1 1 500 . 6 1 1 A 48 48 GLU HA H 660 3.780 4.081 -0.301 1 1 505 . 6 1 1 A 48 48 GLU CA C 660 58.505 59.132 -0.627 1 1 506 . 6 1 1 A 48 48 GLU CB C 660 31.249 29.249 2.000 1 1 508 . 6 1 1 A 49 49 ARG H H 661 8.427 7.875 0.552 1 1 509 . 6 1 1 A 49 49 ARG HA H 661 3.792 3.810 -0.018 1 1 515 . 6 1 1 A 49 49 ARG CA C 661 59.626 58.515 1.111 1 1 516 . 6 1 1 A 49 49 ARG CB C 661 31.249 29.225 2.024 1 1 519 . 6 1 1 A 50 50 LYS H H 662 6.770 7.759 -0.989 1 1 520 . 6 1 1 A 50 50 LYS HA H 662 3.416 3.937 -0.521 1 1 529 . 6 1 1 A 50 50 LYS CA C 662 58.505 59.343 -0.838 1 1 530 . 6 1 1 A 50 50 LYS CB C 662 31.996 32.078 -0.082 1 1 534 . 6 1 1 A 51 51 GLN H H 663 7.507 7.798 -0.291 1 1 535 . 6 1 1 A 51 51 GLN HA H 663 4.006 4.064 -0.058 1 1 541 . 6 1 1 A 51 51 GLN CA C 663 59.252 58.720 0.532 1 1 542 . 6 1 1 A 51 51 GLN CB C 663 28.822 28.053 0.769 1 1 544 . 6 1 1 A 52 52 VAL H H 664 8.038 7.524 0.514 1 1 545 . 6 1 1 A 52 52 VAL HA H 664 3.640 3.605 0.035 1 1 553 . 6 1 1 A 52 52 VAL CA C 664 66.533 66.439 0.094 1 1 554 . 6 1 1 A 52 52 VAL CB C 664 31.623 31.635 -0.012 1 1 557 . 6 1 1 A 53 53 PHE H H 665 8.756 8.452 0.304 1 1 558 . 6 1 1 A 53 53 PHE HA H 665 4.196 4.276 -0.080 1 1 564 . 6 1 1 A 53 53 PHE CA C 665 62.613 61.982 0.631 1 1 565 . 6 1 1 A 53 53 PHE CB C 665 40.397 39.229 1.168 1 1 568 . 6 1 1 A 54 54 ASP H H 666 9.000 8.184 0.816 1 1 569 . 6 1 1 A 54 54 ASP HA H 666 4.264 3.986 0.278 1 1 572 . 6 1 1 A 54 54 ASP CA C 666 57.572 56.977 0.595 1 1 573 . 6 1 1 A 54 54 ASP CB C 666 39.837 40.609 -0.772 1 1 574 . 6 1 1 A 55 55 GLN H H 667 7.619 8.330 -0.711 1 1 575 . 6 1 1 A 55 55 GLN HA H 667 4.027 3.998 0.029 1 1 581 . 6 1 1 A 55 55 GLN CA C 667 58.692 58.981 -0.289 1 1 582 . 6 1 1 A 55 55 GLN CB C 667 28.822 28.471 0.351 1 1 584 . 6 1 1 A 56 56 TYR H H 668 8.525 7.889 0.636 1 1 585 . 6 1 1 A 56 56 TYR HA H 668 4.095 4.174 -0.079 1 1 592 . 6 1 1 A 56 56 TYR CA C 668 61.306 61.362 -0.056 1 1 593 . 6 1 1 A 56 56 TYR CB C 668 39.277 39.077 0.200 1 1 596 . 6 1 1 A 57 57 VAL H H 669 8.518 8.078 0.440 1 1 597 . 6 1 1 A 57 57 VAL HA H 669 3.076 3.585 -0.509 1 1 605 . 6 1 1 A 57 57 VAL CA C 669 66.720 65.565 1.155 1 1 606 . 6 1 1 A 57 57 VAL CB C 669 31.788 31.238 0.550 1 1 609 . 6 1 1 A 58 58 LYS H H 670 7.401 7.838 -0.437 1 1 610 . 6 1 1 A 58 58 LYS HA H 670 3.991 4.061 -0.070 1 1 616 . 6 1 1 A 58 58 LYS CA C 670 58.505 58.866 -0.361 1 1 617 . 6 1 1 A 58 58 LYS CB C 670 32.929 32.523 0.406 1 1 621 . 6 1 1 A 59 59 THR H H 671 7.976 7.755 0.221 1 1 622 . 6 1 1 A 59 59 THR HA H 671 3.960 3.890 0.070 1 1 627 . 6 1 1 A 59 59 THR CA C 671 65.599 65.033 0.566 1 1 628 . 6 1 1 A 59 59 THR CB C 671 69.327 68.716 0.611 1 1 630 . 6 1 1 A 60 60 ARG H H 672 8.262 7.934 0.328 1 1 631 . 6 1 1 A 60 60 ARG HA H 672 3.889 3.899 -0.010 1 1 639 . 6 1 1 A 60 60 ARG CA C 672 57.572 58.960 -1.388 1 1 640 . 6 1 1 A 60 60 ARG CB C 672 29.584 29.775 -0.191 1 1 643 . 6 1 1 A 61 61 ALA H H 673 7.955 7.823 0.132 1 1 644 . 6 1 1 A 61 61 ALA HA H 673 3.816 4.125 -0.309 1 1 648 . 6 1 1 A 61 61 ALA CA C 673 55.332 54.918 0.414 1 1 649 . 6 1 1 A 61 61 ALA CB C 673 18.566 18.506 0.060 1 1 650 . 6 1 1 A 62 62 GLU H H 674 7.286 8.086 -0.800 1 1 651 . 6 1 1 A 62 62 GLU HA H 674 4.029 4.005 0.024 1 1 656 . 6 1 1 A 62 62 GLU CA C 674 58.692 59.582 -0.890 1 1 657 . 6 1 1 A 62 62 GLU CB C 674 29.575 29.425 0.150 1 1 659 . 6 1 1 A 63 63 GLU H H 675 7.851 8.131 -0.280 1 1 660 . 6 1 1 A 63 63 GLU HA H 675 4.031 4.053 -0.022 1 1 664 . 6 1 1 A 63 63 GLU CA C 675 58.879 59.318 -0.439 1 1 665 . 6 1 1 A 63 63 GLU CB C 675 30.316 29.019 1.297 1 1 667 . 6 1 1 A 64 64 GLU H H 676 8.266 8.469 -0.203 1 1 668 . 6 1 1 A 64 64 GLU HA H 676 4.026 4.166 -0.140 1 1 673 . 6 1 1 A 64 64 GLU CA C 676 58.879 58.218 0.661 1 1 674 . 6 1 1 A 64 64 GLU CB C 676 30.135 29.376 0.759 1 1 676 . 6 1 1 A 65 65 ARG H H 677 7.906 8.087 -0.181 1 1 677 . 6 1 1 A 65 65 ARG HA H 677 4.093 4.227 -0.134 1 1 683 . 6 1 1 A 65 65 ARG CA C 677 58.132 58.317 -0.185 1 1 684 . 6 1 1 A 65 65 ARG CB C 677 30.695 30.393 0.302 1 1 687 . 6 1 1 A 66 66 ARG H H 678 7.801 7.710 0.091 1 1 688 . 6 1 1 A 66 66 ARG HA H 678 4.094 4.326 -0.232 1 1 693 . 6 1 1 A 66 66 ARG CA C 678 57.759 58.040 -0.281 1 1 694 . 6 1 1 A 66 66 ARG CB C 678 31.063 31.241 -0.178 1 1 697 . 6 1 1 A 67 67 GLU H H 679 8.092 7.851 0.241 1 1 698 . 6 1 1 A 67 67 GLU HA H 679 4.110 4.296 -0.186 1 1 702 . 6 1 1 A 67 67 GLU CA C 679 57.385 58.364 -0.979 1 1 703 . 6 1 1 A 67 67 GLU CB C 679 30.135 30.730 -0.595 1 1 705 . 6 1 1 A 68 68 LYS H H 680 8.075 8.141 -0.066 1 1 706 . 6 1 1 A 68 68 LYS HA H 680 4.198 4.379 -0.181 1 1 711 . 6 1 1 A 68 68 LYS CA C 680 56.825 56.097 0.728 1 1 712 . 6 1 1 A 68 68 LYS CB C 680 32.929 32.492 0.437 1 1 715 . 6 1 1 A 69 69 LYS H H 681 8.130 8.103 0.027 1 1 716 . 6 1 1 A 69 69 LYS HA H 681 4.222 4.601 -0.379 1 1 721 . 6 1 1 A 69 69 LYS CA C 681 56.639 57.340 -0.701 1 1 722 . 6 1 1 A 69 69 LYS CB C 681 33.303 32.471 0.832 1 1 725 . 6 1 1 A 70 70 ASN H H 682 8.334 8.646 -0.312 1 1 726 . 6 1 1 A 70 70 ASN HA H 682 4.638 4.812 -0.174 1 1 730 . 6 1 1 A 70 70 ASN CA C 682 53.465 53.072 0.393 1 1 731 . 6 1 1 A 70 70 ASN CB C 682 39.277 37.435 1.842 1 1 1 . 7 1 1 A 2 2 ALA H H 614 8.560 8.125 0.435 1 1 2 . 7 1 1 A 2 2 ALA HA H 614 4.296 3.927 0.369 1 1 6 . 7 1 1 A 2 2 ALA CA C 614 52.718 52.922 -0.204 1 1 7 . 7 1 1 A 2 2 ALA CB C 614 19.861 17.467 2.394 1 1 8 . 7 1 1 A 3 3 MET H H 615 8.554 8.031 0.523 1 1 9 . 7 1 1 A 3 3 MET HA H 615 4.397 4.685 -0.288 1 1 13 . 7 1 1 A 3 3 MET CA C 615 55.892 55.468 0.424 1 1 14 . 7 1 1 A 3 3 MET CB C 615 32.332 33.832 -1.500 1 1 16 . 7 1 1 A 4 4 GLY H H 616 8.503 8.427 0.076 1 1 17 . 7 1 1 A 4 4 GLY HA2 H 616 3.957 4.215 -0.258 1 1 18 . 7 1 1 A 4 4 GLY CA C 616 45.064 44.922 0.142 1 1 19 . 7 1 1 A 5 5 SER H H 617 8.468 8.435 0.033 1 1 20 . 7 1 1 A 5 5 SER HA H 617 4.354 4.765 -0.411 1 1 23 . 7 1 1 A 5 5 SER CA C 617 58.505 59.238 -0.733 1 1 24 . 7 1 1 A 5 5 SER CB C 617 64.666 64.877 -0.211 1 1 25 . 7 1 1 A 6 6 LEU H H 618 8.773 8.110 0.663 1 1 26 . 7 1 1 A 6 6 LEU HA H 618 3.939 4.042 -0.103 1 1 36 . 7 1 1 A 6 6 LEU CA C 618 58.879 57.680 1.199 1 1 37 . 7 1 1 A 6 6 LEU CB C 618 41.517 41.660 -0.143 1 1 41 . 7 1 1 A 7 7 GLU H H 619 8.700 8.449 0.251 1 1 42 . 7 1 1 A 7 7 GLU HA H 619 3.822 3.992 -0.170 1 1 46 . 7 1 1 A 7 7 GLU CA C 619 60.537 59.148 1.389 1 1 47 . 7 1 1 A 7 7 GLU CB C 619 29.382 29.678 -0.296 1 1 49 . 7 1 1 A 8 8 ALA H H 620 7.936 8.352 -0.416 1 1 50 . 7 1 1 A 8 8 ALA HA H 620 4.111 4.068 0.043 1 1 54 . 7 1 1 A 8 8 ALA CA C 620 55.332 55.118 0.214 1 1 55 . 7 1 1 A 8 8 ALA CB C 620 18.741 18.216 0.525 1 1 56 . 7 1 1 A 9 9 ARG H H 621 8.378 7.499 0.879 1 1 57 . 7 1 1 A 9 9 ARG HA H 621 4.026 4.131 -0.105 1 1 65 . 7 1 1 A 9 9 ARG CA C 621 60.559 58.983 1.576 1 1 66 . 7 1 1 A 9 9 ARG CB C 621 30.689 29.940 0.749 1 1 69 . 7 1 1 A 10 10 MET H H 622 8.972 8.374 0.598 1 1 70 . 7 1 1 A 10 10 MET HA H 622 3.938 4.294 -0.356 1 1 78 . 7 1 1 A 10 10 MET CA C 622 60.746 57.868 2.878 1 1 79 . 7 1 1 A 10 10 MET CB C 622 33.293 32.401 0.892 1 1 82 . 7 1 1 A 11 11 LYS H H 623 7.762 7.667 0.095 1 1 83 . 7 1 1 A 11 11 LYS HA H 623 4.008 4.226 -0.218 1 1 89 . 7 1 1 A 11 11 LYS CA C 623 59.812 58.978 0.834 1 1 90 . 7 1 1 A 11 11 LYS CB C 623 32.369 32.591 -0.222 1 1 94 . 7 1 1 A 12 12 GLN H H 624 7.820 8.721 -0.901 1 1 95 . 7 1 1 A 12 12 GLN HA H 624 4.112 4.332 -0.220 1 1 102 . 7 1 1 A 12 12 GLN CA C 624 59.626 58.074 1.552 1 1 103 . 7 1 1 A 12 12 GLN CB C 624 30.316 27.751 2.565 1 1 105 . 7 1 1 A 13 13 PHE H H 625 8.269 8.115 0.154 1 1 106 . 7 1 1 A 13 13 PHE HA H 625 3.801 4.178 -0.377 1 1 114 . 7 1 1 A 13 13 PHE CA C 625 61.679 61.117 0.562 1 1 115 . 7 1 1 A 13 13 PHE CB C 625 40.770 38.978 1.792 1 1 119 . 7 1 1 A 14 14 LYS H H 626 8.514 8.116 0.398 1 1 120 . 7 1 1 A 14 14 LYS HA H 626 3.642 3.879 -0.237 1 1 126 . 7 1 1 A 14 14 LYS CA C 626 61.119 60.102 1.017 1 1 127 . 7 1 1 A 14 14 LYS CB C 626 32.369 32.317 0.052 1 1 131 . 7 1 1 A 15 15 ASP H H 627 8.586 8.295 0.291 1 1 132 . 7 1 1 A 15 15 ASP HA H 627 4.293 4.405 -0.112 1 1 135 . 7 1 1 A 15 15 ASP CA C 627 57.385 57.523 -0.138 1 1 136 . 7 1 1 A 15 15 ASP CB C 627 39.650 40.938 -1.288 1 1 137 . 7 1 1 A 16 16 MET H H 628 7.744 7.797 -0.053 1 1 138 . 7 1 1 A 16 16 MET HA H 628 3.647 4.068 -0.421 1 1 146 . 7 1 1 A 16 16 MET CA C 628 59.626 58.310 1.316 1 1 147 . 7 1 1 A 16 16 MET CB C 628 31.050 32.241 -1.191 1 1 150 . 7 1 1 A 17 17 LEU H H 629 7.522 7.758 -0.236 1 1 151 . 7 1 1 A 17 17 LEU HA H 629 3.325 3.712 -0.387 1 1 160 . 7 1 1 A 17 17 LEU CA C 629 58.132 57.524 0.608 1 1 161 . 7 1 1 A 17 17 LEU CB C 629 39.837 40.891 -1.054 1 1 165 . 7 1 1 A 18 18 LEU H H 630 6.961 7.392 -0.431 1 1 166 . 7 1 1 A 18 18 LEU HA H 630 4.374 4.586 -0.212 1 1 175 . 7 1 1 A 18 18 LEU CA C 630 57.759 56.882 0.877 1 1 176 . 7 1 1 A 18 18 LEU CB C 630 42.824 42.069 0.755 1 1 180 . 7 1 1 A 19 19 GLU H H 631 8.539 7.820 0.719 1 1 181 . 7 1 1 A 19 19 GLU HA H 631 3.863 4.001 -0.138 1 1 186 . 7 1 1 A 19 19 GLU CA C 631 59.439 59.523 -0.084 1 1 187 . 7 1 1 A 19 19 GLU CB C 631 30.876 29.301 1.575 1 1 189 . 7 1 1 A 20 20 ARG H H 632 8.380 7.499 0.881 1 1 190 . 7 1 1 A 20 20 ARG HA H 632 4.259 4.343 -0.084 1 1 197 . 7 1 1 A 20 20 ARG CA C 632 54.025 55.744 -1.719 1 1 198 . 7 1 1 A 20 20 ARG CB C 632 29.569 30.874 -1.305 1 1 201 . 7 1 1 A 21 21 GLY H H 633 7.683 7.782 -0.099 1 1 202 . 7 1 1 A 21 21 GLY HA2 H 633 3.830 3.920 -0.090 1 1 203 . 7 1 1 A 21 21 GLY CA C 633 47.118 46.772 0.346 1 1 204 . 7 1 1 A 22 22 VAL H H 634 8.098 8.138 -0.040 1 1 205 . 7 1 1 A 22 22 VAL HA H 634 3.796 4.131 -0.335 1 1 213 . 7 1 1 A 22 22 VAL CA C 634 64.106 62.043 2.063 1 1 214 . 7 1 1 A 22 22 VAL CB C 634 30.876 29.922 0.954 1 1 217 . 7 1 1 A 23 23 SER H H 635 9.022 8.626 0.396 1 1 218 . 7 1 1 A 23 23 SER HA H 635 4.489 3.956 0.533 1 1 221 . 7 1 1 A 23 23 SER CA C 635 57.199 58.960 -1.761 1 1 222 . 7 1 1 A 23 23 SER CB C 635 64.479 63.380 1.099 1 1 223 . 7 1 1 A 24 24 ALA H H 636 8.918 8.330 0.588 1 1 224 . 7 1 1 A 24 24 ALA HA H 636 3.996 3.911 0.085 1 1 228 . 7 1 1 A 24 24 ALA CA C 636 52.345 53.665 -1.320 1 1 229 . 7 1 1 A 24 24 ALA CB C 636 19.301 18.390 0.911 1 1 230 . 7 1 1 A 25 25 PHE H H 637 8.119 6.784 1.335 1 1 231 . 7 1 1 A 25 25 PHE HA H 637 4.702 4.839 -0.137 1 1 238 . 7 1 1 A 25 25 PHE CA C 637 56.639 55.861 0.778 1 1 239 . 7 1 1 A 25 25 PHE CB C 637 38.903 38.804 0.099 1 1 244 . 7 1 1 A 26 26 SER H H 638 7.800 8.115 -0.315 1 1 245 . 7 1 1 A 26 26 SER HA H 638 4.818 5.123 -0.305 1 1 248 . 7 1 1 A 26 26 SER CB C 638 64.666 67.500 -2.834 1 1 249 . 7 1 1 A 27 27 THR H H 639 8.881 8.418 0.463 1 1 250 . 7 1 1 A 27 27 THR HA H 639 4.943 4.715 0.228 1 1 255 . 7 1 1 A 27 27 THR CA C 639 59.252 60.863 -1.611 1 1 256 . 7 1 1 A 27 27 THR CB C 639 72.880 69.800 3.080 1 1 258 . 7 1 1 A 28 28 TRP H H 640 9.322 9.293 0.029 1 1 259 . 7 1 1 A 28 28 TRP HA H 640 3.552 4.082 -0.530 1 1 267 . 7 1 1 A 28 28 TRP CA C 640 60.186 60.992 -0.806 1 1 268 . 7 1 1 A 28 28 TRP CB C 640 29.948 29.718 0.230 1 1 274 . 7 1 1 A 29 29 GLU H H 641 8.839 7.748 1.091 1 1 275 . 7 1 1 A 29 29 GLU HA H 641 3.573 4.103 -0.530 1 1 280 . 7 1 1 A 29 29 GLU CA C 641 60.746 59.431 1.315 1 1 281 . 7 1 1 A 29 29 GLU CB C 641 29.196 29.712 -0.516 1 1 283 . 7 1 1 A 30 30 LYS H H 642 7.667 7.593 0.074 1 1 284 . 7 1 1 A 30 30 LYS HA H 642 4.118 4.134 -0.016 1 1 291 . 7 1 1 A 30 30 LYS CA C 642 58.879 59.554 -0.675 1 1 292 . 7 1 1 A 30 30 LYS CB C 642 33.293 32.058 1.235 1 1 296 . 7 1 1 A 31 31 GLU H H 643 7.748 7.736 0.012 1 1 297 . 7 1 1 A 31 31 GLU HA H 643 4.047 3.774 0.273 1 1 302 . 7 1 1 A 31 31 GLU CA C 643 56.265 58.854 -2.589 1 1 303 . 7 1 1 A 31 31 GLU CB C 643 31.623 29.136 2.487 1 1 305 . 7 1 1 A 32 32 LEU H H 644 7.218 7.611 -0.393 1 1 306 . 7 1 1 A 32 32 LEU HA H 644 3.140 3.280 -0.140 1 1 316 . 7 1 1 A 32 32 LEU CA C 644 58.132 57.637 0.495 1 1 317 . 7 1 1 A 32 32 LEU CB C 644 41.890 41.421 0.469 1 1 321 . 7 1 1 A 33 33 HIS H H 645 8.471 7.878 0.593 1 1 322 . 7 1 1 A 33 33 HIS HA H 645 4.005 4.175 -0.170 1 1 327 . 7 1 1 A 33 33 HIS CA C 645 58.505 59.148 -0.643 1 1 328 . 7 1 1 A 33 33 HIS CB C 645 28.449 28.720 -0.271 1 1 331 . 7 1 1 A 34 34 LYS H H 646 7.429 6.946 0.483 1 1 332 . 7 1 1 A 34 34 LYS HA H 646 3.816 3.713 0.103 1 1 340 . 7 1 1 A 34 34 LYS CA C 646 58.505 59.302 -0.797 1 1 341 . 7 1 1 A 34 34 LYS CB C 646 34.615 32.310 2.305 1 1 345 . 7 1 1 A 35 35 ILE H H 647 7.152 7.654 -0.502 1 1 346 . 7 1 1 A 35 35 ILE HA H 647 4.156 4.186 -0.030 1 1 354 . 7 1 1 A 35 35 ILE CA C 647 61.492 63.548 -2.056 1 1 355 . 7 1 1 A 35 35 ILE CB C 647 40.957 38.265 2.692 1 1 358 . 7 1 1 A 36 36 VAL H H 648 6.892 8.302 -1.410 1 1 359 . 7 1 1 A 36 36 VAL HA H 648 2.231 3.680 -1.449 1 1 367 . 7 1 1 A 36 36 VAL CA C 648 63.733 65.284 -1.551 1 1 368 . 7 1 1 A 36 36 VAL CB C 648 31.436 30.955 0.481 1 1 371 . 7 1 1 A 37 37 PHE H H 649 7.254 8.068 -0.814 1 1 372 . 7 1 1 A 37 37 PHE HA H 649 4.629 4.358 0.271 1 1 378 . 7 1 1 A 37 37 PHE CA C 649 56.078 58.941 -2.863 1 1 379 . 7 1 1 A 37 37 PHE CB C 649 38.717 37.622 1.095 1 1 383 . 7 1 1 A 38 38 ASP H H 650 7.527 8.059 -0.532 1 1 384 . 7 1 1 A 38 38 ASP HA H 650 4.690 4.595 0.095 1 1 387 . 7 1 1 A 38 38 ASP CA C 650 51.971 50.623 1.348 1 1 388 . 7 1 1 A 38 38 ASP CB C 650 44.055 42.028 2.027 1 1 389 . 7 1 1 A 39 39 PRO HA H 651 4.267 4.508 -0.241 1 1 395 . 7 1 1 A 39 39 PRO CA C 651 65.599 63.927 1.672 1 1 396 . 7 1 1 A 39 39 PRO CB C 651 32.556 32.326 0.230 1 1 399 . 7 1 1 A 40 40 ARG H H 652 9.454 8.428 1.026 1 1 400 . 7 1 1 A 40 40 ARG HA H 652 3.978 4.183 -0.205 1 1 408 . 7 1 1 A 40 40 ARG CA C 652 58.505 58.555 -0.050 1 1 409 . 7 1 1 A 40 40 ARG CB C 652 30.129 29.764 0.365 1 1 412 . 7 1 1 A 41 41 TYR H H 653 8.320 8.080 0.240 1 1 413 . 7 1 1 A 41 41 TYR HA H 653 4.145 4.242 -0.097 1 1 419 . 7 1 1 A 41 41 TYR CA C 653 61.119 60.568 0.551 1 1 420 . 7 1 1 A 41 41 TYR CB C 653 40.127 38.971 1.156 1 1 423 . 7 1 1 A 42 42 LEU H H 654 6.993 7.551 -0.558 1 1 424 . 7 1 1 A 42 42 LEU HA H 654 4.081 4.510 -0.429 1 1 433 . 7 1 1 A 42 42 LEU CA C 654 54.772 54.319 0.453 1 1 434 . 7 1 1 A 42 42 LEU CB C 654 41.890 42.525 -0.635 1 1 438 . 7 1 1 A 43 43 LEU H H 655 7.492 7.543 -0.051 1 1 439 . 7 1 1 A 43 43 LEU HA H 655 4.053 4.261 -0.208 1 1 449 . 7 1 1 A 43 43 LEU CA C 655 56.452 57.107 -0.655 1 1 450 . 7 1 1 A 43 43 LEU CB C 655 43.757 42.013 1.744 1 1 454 . 7 1 1 A 44 44 LEU H H 656 6.524 7.572 -1.048 1 1 455 . 7 1 1 A 44 44 LEU HA H 656 4.570 4.194 0.376 1 1 465 . 7 1 1 A 44 44 LEU CA C 656 51.971 54.507 -2.536 1 1 466 . 7 1 1 A 44 44 LEU CB C 656 45.437 41.794 3.643 1 1 470 . 7 1 1 A 45 45 ASN H H 657 8.812 8.870 -0.058 1 1 471 . 7 1 1 A 45 45 ASN HA H 657 4.677 4.978 -0.301 1 1 476 . 7 1 1 A 45 45 ASN CA C 657 51.411 50.727 0.684 1 1 477 . 7 1 1 A 45 45 ASN CB C 657 36.482 38.752 -2.270 1 1 478 . 7 1 1 A 46 46 PRO HA H 658 4.678 4.254 0.424 1 1 484 . 7 1 1 A 46 46 PRO CB C 658 32.369 31.847 0.522 1 1 487 . 7 1 1 A 47 47 LYS H H 659 7.930 7.865 0.065 1 1 488 . 7 1 1 A 47 47 LYS HA H 659 3.795 4.149 -0.354 1 1 494 . 7 1 1 A 47 47 LYS CA C 659 59.355 58.806 0.549 1 1 495 . 7 1 1 A 47 47 LYS CB C 659 32.369 32.944 -0.575 1 1 499 . 7 1 1 A 48 48 GLU H H 660 7.927 8.251 -0.324 1 1 500 . 7 1 1 A 48 48 GLU HA H 660 3.780 4.038 -0.258 1 1 505 . 7 1 1 A 48 48 GLU CA C 660 58.505 59.287 -0.782 1 1 506 . 7 1 1 A 48 48 GLU CB C 660 31.249 29.243 2.006 1 1 508 . 7 1 1 A 49 49 ARG H H 661 8.427 7.977 0.450 1 1 509 . 7 1 1 A 49 49 ARG HA H 661 3.792 3.910 -0.118 1 1 515 . 7 1 1 A 49 49 ARG CA C 661 59.626 58.925 0.701 1 1 516 . 7 1 1 A 49 49 ARG CB C 661 31.249 29.875 1.374 1 1 519 . 7 1 1 A 50 50 LYS H H 662 6.770 7.967 -1.197 1 1 520 . 7 1 1 A 50 50 LYS HA H 662 3.416 3.894 -0.478 1 1 529 . 7 1 1 A 50 50 LYS CA C 662 58.505 59.400 -0.895 1 1 530 . 7 1 1 A 50 50 LYS CB C 662 31.996 32.201 -0.205 1 1 534 . 7 1 1 A 51 51 GLN H H 663 7.507 7.936 -0.429 1 1 535 . 7 1 1 A 51 51 GLN HA H 663 4.006 4.105 -0.099 1 1 541 . 7 1 1 A 51 51 GLN CA C 663 59.252 58.615 0.637 1 1 542 . 7 1 1 A 51 51 GLN CB C 663 28.822 28.375 0.447 1 1 544 . 7 1 1 A 52 52 VAL H H 664 8.038 7.838 0.200 1 1 545 . 7 1 1 A 52 52 VAL HA H 664 3.640 3.778 -0.138 1 1 553 . 7 1 1 A 52 52 VAL CA C 664 66.533 66.083 0.450 1 1 554 . 7 1 1 A 52 52 VAL CB C 664 31.623 31.743 -0.120 1 1 557 . 7 1 1 A 53 53 PHE H H 665 8.756 8.018 0.738 1 1 558 . 7 1 1 A 53 53 PHE HA H 665 4.196 4.366 -0.170 1 1 564 . 7 1 1 A 53 53 PHE CA C 665 62.613 61.556 1.057 1 1 565 . 7 1 1 A 53 53 PHE CB C 665 40.397 39.493 0.904 1 1 568 . 7 1 1 A 54 54 ASP H H 666 9.000 8.256 0.744 1 1 569 . 7 1 1 A 54 54 ASP HA H 666 4.264 4.079 0.185 1 1 572 . 7 1 1 A 54 54 ASP CA C 666 57.572 57.471 0.101 1 1 573 . 7 1 1 A 54 54 ASP CB C 666 39.837 41.639 -1.802 1 1 574 . 7 1 1 A 55 55 GLN H H 667 7.619 8.008 -0.389 1 1 575 . 7 1 1 A 55 55 GLN HA H 667 4.027 4.095 -0.068 1 1 581 . 7 1 1 A 55 55 GLN CA C 667 58.692 58.630 0.062 1 1 582 . 7 1 1 A 55 55 GLN CB C 667 28.822 28.971 -0.149 1 1 584 . 7 1 1 A 56 56 TYR H H 668 8.525 7.990 0.535 1 1 585 . 7 1 1 A 56 56 TYR HA H 668 4.095 4.217 -0.122 1 1 592 . 7 1 1 A 56 56 TYR CA C 668 61.306 61.288 0.018 1 1 593 . 7 1 1 A 56 56 TYR CB C 668 39.277 38.689 0.588 1 1 596 . 7 1 1 A 57 57 VAL H H 669 8.518 8.178 0.340 1 1 597 . 7 1 1 A 57 57 VAL HA H 669 3.076 3.633 -0.557 1 1 605 . 7 1 1 A 57 57 VAL CA C 669 66.720 66.202 0.518 1 1 606 . 7 1 1 A 57 57 VAL CB C 669 31.788 31.082 0.706 1 1 609 . 7 1 1 A 58 58 LYS H H 670 7.401 7.594 -0.193 1 1 610 . 7 1 1 A 58 58 LYS HA H 670 3.991 4.031 -0.040 1 1 616 . 7 1 1 A 58 58 LYS CA C 670 58.505 59.376 -0.871 1 1 617 . 7 1 1 A 58 58 LYS CB C 670 32.929 32.242 0.687 1 1 621 . 7 1 1 A 59 59 THR H H 671 7.976 7.523 0.453 1 1 622 . 7 1 1 A 59 59 THR HA H 671 3.960 3.919 0.041 1 1 627 . 7 1 1 A 59 59 THR CA C 671 65.599 65.275 0.324 1 1 628 . 7 1 1 A 59 59 THR CB C 671 69.327 68.959 0.368 1 1 630 . 7 1 1 A 60 60 ARG H H 672 8.262 8.091 0.171 1 1 631 . 7 1 1 A 60 60 ARG HA H 672 3.889 3.770 0.119 1 1 639 . 7 1 1 A 60 60 ARG CA C 672 57.572 59.164 -1.592 1 1 640 . 7 1 1 A 60 60 ARG CB C 672 29.584 29.548 0.036 1 1 643 . 7 1 1 A 61 61 ALA H H 673 7.955 7.624 0.331 1 1 644 . 7 1 1 A 61 61 ALA HA H 673 3.816 4.101 -0.285 1 1 648 . 7 1 1 A 61 61 ALA CA C 673 55.332 55.031 0.301 1 1 649 . 7 1 1 A 61 61 ALA CB C 673 18.566 18.247 0.319 1 1 650 . 7 1 1 A 62 62 GLU H H 674 7.286 7.777 -0.491 1 1 651 . 7 1 1 A 62 62 GLU HA H 674 4.029 4.001 0.028 1 1 656 . 7 1 1 A 62 62 GLU CA C 674 58.692 59.679 -0.987 1 1 657 . 7 1 1 A 62 62 GLU CB C 674 29.575 29.274 0.301 1 1 659 . 7 1 1 A 63 63 GLU H H 675 7.851 7.511 0.340 1 1 660 . 7 1 1 A 63 63 GLU HA H 675 4.031 4.181 -0.150 1 1 664 . 7 1 1 A 63 63 GLU CA C 675 58.879 59.042 -0.163 1 1 665 . 7 1 1 A 63 63 GLU CB C 675 30.316 29.970 0.346 1 1 667 . 7 1 1 A 64 64 GLU H H 676 8.266 8.813 -0.547 1 1 668 . 7 1 1 A 64 64 GLU HA H 676 4.026 4.198 -0.172 1 1 673 . 7 1 1 A 64 64 GLU CA C 676 58.879 58.315 0.564 1 1 674 . 7 1 1 A 64 64 GLU CB C 676 30.135 28.152 1.983 1 1 676 . 7 1 1 A 65 65 ARG H H 677 7.906 7.985 -0.079 1 1 677 . 7 1 1 A 65 65 ARG HA H 677 4.093 4.286 -0.193 1 1 683 . 7 1 1 A 65 65 ARG CA C 677 58.132 58.112 0.020 1 1 684 . 7 1 1 A 65 65 ARG CB C 677 30.695 30.462 0.233 1 1 687 . 7 1 1 A 66 66 ARG H H 678 7.801 7.868 -0.067 1 1 688 . 7 1 1 A 66 66 ARG HA H 678 4.094 4.106 -0.012 1 1 693 . 7 1 1 A 66 66 ARG CA C 678 57.759 58.397 -0.638 1 1 694 . 7 1 1 A 66 66 ARG CB C 678 31.063 29.498 1.565 1 1 697 . 7 1 1 A 67 67 GLU H H 679 8.092 7.603 0.489 1 1 698 . 7 1 1 A 67 67 GLU HA H 679 4.110 4.458 -0.348 1 1 702 . 7 1 1 A 67 67 GLU CA C 679 57.385 57.672 -0.287 1 1 703 . 7 1 1 A 67 67 GLU CB C 679 30.135 30.885 -0.750 1 1 705 . 7 1 1 A 68 68 LYS H H 680 8.075 8.182 -0.107 1 1 706 . 7 1 1 A 68 68 LYS HA H 680 4.198 4.434 -0.236 1 1 711 . 7 1 1 A 68 68 LYS CA C 680 56.825 54.913 1.912 1 1 712 . 7 1 1 A 68 68 LYS CB C 680 32.929 32.910 0.019 1 1 715 . 7 1 1 A 69 69 LYS H H 681 8.130 8.485 -0.355 1 1 716 . 7 1 1 A 69 69 LYS HA H 681 4.222 3.884 0.338 1 1 721 . 7 1 1 A 69 69 LYS CA C 681 56.639 57.342 -0.703 1 1 722 . 7 1 1 A 69 69 LYS CB C 681 33.303 32.431 0.872 1 1 725 . 7 1 1 A 70 70 ASN H H 682 8.334 9.183 -0.849 1 1 726 . 7 1 1 A 70 70 ASN HA H 682 4.638 4.201 0.437 1 1 730 . 7 1 1 A 70 70 ASN CA C 682 53.465 53.767 -0.302 1 1 731 . 7 1 1 A 70 70 ASN CB C 682 39.277 37.441 1.836 1 2 1 . 1 1 1 A 2 2 ALA HA H 614 4.300 3.999 0.301 1 2 5 . 1 1 1 A 3 3 MET H H 615 8.561 8.454 0.107 1 2 6 . 1 1 1 A 3 3 MET HA H 615 4.395 4.300 0.095 1 2 8 . 1 1 1 A 3 3 MET N N 615 120.395 108.008 12.387 1 2 9 . 1 1 1 A 4 4 GLY H H 616 8.499 8.143 0.356 1 2 10 . 1 1 1 A 4 4 GLY HA2 H 616 3.972 3.973 -0.001 1 2 11 . 1 1 1 A 4 4 GLY N N 616 110.000 111.466 -1.466 1 2 12 . 1 1 1 A 5 5 SER H H 617 8.467 8.355 0.112 1 2 13 . 1 1 1 A 5 5 SER HA H 617 4.362 4.585 -0.223 1 2 16 . 1 1 1 A 5 5 SER N N 617 117.949 118.441 -0.492 1 2 17 . 1 1 1 A 6 6 LEU H H 618 8.786 8.068 0.718 1 2 18 . 1 1 1 A 6 6 LEU HA H 618 3.944 4.181 -0.237 1 2 27 . 1 1 1 A 6 6 LEU N N 618 124.471 121.735 2.736 1 2 28 . 1 1 1 A 7 7 GLU H H 619 8.702 8.507 0.195 1 2 29 . 1 1 1 A 7 7 GLU HA H 619 3.839 3.990 -0.151 1 2 33 . 1 1 1 A 7 7 GLU N N 619 118.153 118.961 -0.808 1 2 34 . 1 1 1 A 8 8 ALA H H 620 7.933 8.220 -0.287 1 2 35 . 1 1 1 A 8 8 ALA HA H 620 4.131 4.111 0.020 1 2 39 . 1 1 1 A 8 8 ALA N N 620 123.248 122.587 0.661 1 2 40 . 1 1 1 A 9 9 ARG H H 621 8.371 7.880 0.491 1 2 41 . 1 1 1 A 9 9 ARG HA H 621 4.047 4.142 -0.095 1 2 49 . 1 1 1 A 9 9 ARG N N 621 120.395 119.119 1.276 1 2 51 . 1 1 1 A 10 10 MET H H 622 8.967 8.399 0.568 1 2 52 . 1 1 1 A 10 10 MET HA H 622 3.954 4.371 -0.417 1 2 56 . 1 1 1 A 10 10 MET N N 622 118.764 119.111 -0.347 1 2 57 . 1 1 1 A 11 11 LYS H H 623 7.750 7.844 -0.094 1 2 58 . 1 1 1 A 11 11 LYS HA H 623 4.009 4.229 -0.220 1 2 61 . 1 1 1 A 11 11 LYS N N 623 120.802 120.061 0.741 1 2 62 . 1 1 1 A 12 12 GLN H H 624 7.812 8.385 -0.573 1 2 63 . 1 1 1 A 12 12 GLN HA H 624 4.113 4.109 0.004 1 2 70 . 1 1 1 A 12 12 GLN N N 624 117.541 118.798 -1.257 1 2 72 . 1 1 1 A 13 13 PHE H H 625 8.268 8.072 0.196 1 2 73 . 1 1 1 A 13 13 PHE HA H 625 3.813 4.132 -0.319 1 2 81 . 1 1 1 A 13 13 PHE N N 625 120.395 122.829 -2.434 1 2 82 . 1 1 1 A 14 14 LYS H H 626 8.510 8.045 0.465 1 2 83 . 1 1 1 A 14 14 LYS HA H 626 3.637 3.988 -0.351 1 2 89 . 1 1 1 A 14 14 LYS N N 626 120.395 119.119 1.276 1 2 90 . 1 1 1 A 15 15 ASP H H 627 8.594 8.370 0.224 1 2 91 . 1 1 1 A 15 15 ASP HA H 627 4.299 4.280 0.019 1 2 94 . 1 1 1 A 15 15 ASP N N 627 120.851 119.556 1.295 1 2 95 . 1 1 1 A 16 16 MET H H 628 7.744 7.770 -0.026 1 2 96 . 1 1 1 A 16 16 MET HA H 628 3.651 3.973 -0.322 1 2 104 . 1 1 1 A 16 16 MET N N 628 121.210 118.635 2.575 1 2 105 . 1 1 1 A 17 17 LEU H H 629 7.527 7.918 -0.391 1 2 106 . 1 1 1 A 17 17 LEU HA H 629 3.334 3.721 -0.387 1 2 115 . 1 1 1 A 17 17 LEU N N 629 118.153 119.152 -0.999 1 2 116 . 1 1 1 A 18 18 LEU H H 630 6.955 7.596 -0.641 1 2 117 . 1 1 1 A 18 18 LEU HA H 630 4.358 4.228 0.130 1 2 126 . 1 1 1 A 18 18 LEU N N 630 117.083 119.711 -2.628 1 2 127 . 1 1 1 A 19 19 GLU H H 631 8.530 7.959 0.571 1 2 128 . 1 1 1 A 19 19 GLU HA H 631 3.868 4.131 -0.263 1 2 133 . 1 1 1 A 19 19 GLU N N 631 121.414 118.125 3.289 1 2 134 . 1 1 1 A 20 20 ARG H H 632 8.374 7.720 0.654 1 2 135 . 1 1 1 A 20 20 ARG HA H 632 4.278 4.330 -0.052 1 2 142 . 1 1 1 A 20 20 ARG N N 632 113.465 116.824 -3.359 1 2 144 . 1 1 1 A 21 21 GLY H H 633 7.675 7.502 0.173 1 2 145 . 1 1 1 A 21 21 GLY HA2 H 633 3.837 3.924 -0.087 1 2 146 . 1 1 1 A 21 21 GLY N N 633 107.554 108.189 -0.635 1 2 147 . 1 1 1 A 22 22 VAL H H 634 8.096 7.973 0.123 1 2 148 . 1 1 1 A 22 22 VAL HA H 634 3.806 4.466 -0.660 1 2 156 . 1 1 1 A 22 22 VAL N N 634 121.414 119.627 1.787 1 2 157 . 1 1 1 A 23 23 SER H H 635 9.014 8.379 0.635 1 2 158 . 1 1 1 A 23 23 SER HA H 635 4.494 4.014 0.480 1 2 161 . 1 1 1 A 23 23 SER N N 635 126.509 120.917 5.592 1 2 162 . 1 1 1 A 24 24 ALA H H 636 8.919 8.344 0.575 1 2 163 . 1 1 1 A 24 24 ALA HA H 636 4.000 4.174 -0.174 1 2 167 . 1 1 1 A 24 24 ALA N N 636 126.713 130.299 -3.586 1 2 168 . 1 1 1 A 25 25 PHE H H 637 8.120 6.907 1.213 1 2 169 . 1 1 1 A 25 25 PHE HA H 637 4.734 4.819 -0.085 1 2 176 . 1 1 1 A 25 25 PHE N N 637 117.541 114.808 2.733 1 2 177 . 1 1 1 A 26 26 SER H H 638 7.795 8.160 -0.365 1 2 178 . 1 1 1 A 26 26 SER HA H 638 4.829 5.130 -0.301 1 2 181 . 1 1 1 A 26 26 SER N N 638 117.133 116.012 1.121 1 2 182 . 1 1 1 A 27 27 THR H H 639 8.880 8.539 0.341 1 2 183 . 1 1 1 A 27 27 THR HA H 639 4.935 4.721 0.214 1 2 188 . 1 1 1 A 27 27 THR N N 639 111.426 115.976 -4.550 1 2 189 . 1 1 1 A 28 28 TRP H H 640 9.317 9.233 0.084 1 2 190 . 1 1 1 A 28 28 TRP HA H 640 3.558 3.997 -0.439 1 2 197 . 1 1 1 A 28 28 TRP N N 640 123.452 130.244 -6.792 1 2 199 . 1 1 1 A 29 29 GLU H H 641 8.823 8.168 0.655 1 2 200 . 1 1 1 A 29 29 GLU HA H 641 3.576 3.875 -0.299 1 2 203 . 1 1 1 A 29 29 GLU N N 641 113.668 119.478 -5.810 1 2 204 . 1 1 1 A 30 30 LYS H H 642 7.661 7.476 0.185 1 2 205 . 1 1 1 A 30 30 LYS HA H 642 4.125 4.060 0.065 1 2 211 . 1 1 1 A 30 30 LYS N N 642 118.560 118.863 -0.303 1 2 212 . 1 1 1 A 31 31 GLU H H 643 7.735 7.769 -0.034 1 2 213 . 1 1 1 A 31 31 GLU HA H 643 4.049 3.809 0.240 1 2 218 . 1 1 1 A 31 31 GLU N N 643 115.503 120.032 -4.529 1 2 219 . 1 1 1 A 32 32 LEU H H 644 7.210 7.179 0.031 1 2 220 . 1 1 1 A 32 32 LEU HA H 644 3.144 3.286 -0.142 1 2 230 . 1 1 1 A 32 32 LEU N N 644 121.210 121.448 -0.238 1 2 231 . 1 1 1 A 33 33 HIS H H 645 8.465 7.902 0.563 1 2 232 . 1 1 1 A 33 33 HIS HA H 645 4.011 4.305 -0.294 1 2 236 . 1 1 1 A 33 33 HIS N N 645 114.280 117.121 -2.841 1 2 237 . 1 1 1 A 34 34 LYS H H 646 7.426 7.020 0.406 1 2 238 . 1 1 1 A 34 34 LYS HA H 646 3.808 3.756 0.052 1 2 244 . 1 1 1 A 34 34 LYS N N 646 117.541 120.970 -3.429 1 2 245 . 1 1 1 A 35 35 ILE H H 647 7.152 7.746 -0.594 1 2 246 . 1 1 1 A 35 35 ILE HA H 647 4.159 3.957 0.202 1 2 254 . 1 1 1 A 35 35 ILE N N 647 132.013 116.147 15.866 1 2 255 . 1 1 1 A 36 36 VAL H H 648 6.893 8.221 -1.328 1 2 256 . 1 1 1 A 36 36 VAL HA H 648 2.232 3.608 -1.376 1 2 264 . 1 1 1 A 36 36 VAL N N 648 118.886 118.828 0.058 1 2 265 . 1 1 1 A 37 37 PHE H H 649 7.244 7.731 -0.487 1 2 266 . 1 1 1 A 37 37 PHE HA H 649 4.629 4.343 0.286 1 2 271 . 1 1 1 A 37 37 PHE N N 649 115.707 120.267 -4.560 1 2 272 . 1 1 1 A 38 38 ASP H H 650 7.523 8.175 -0.652 1 2 273 . 1 1 1 A 38 38 ASP HA H 650 4.699 5.027 -0.328 1 2 276 . 1 1 1 A 38 38 ASP N N 650 127.325 119.797 7.528 1 2 277 . 1 1 1 A 39 39 PRO HA H 651 4.268 4.537 -0.269 1 2 283 . 1 1 1 A 40 40 ARG H H 652 9.450 8.809 0.641 1 2 284 . 1 1 1 A 40 40 ARG HA H 652 3.979 4.236 -0.257 1 2 292 . 1 1 1 A 40 40 ARG N N 652 118.153 117.098 1.055 1 2 294 . 1 1 1 A 41 41 TYR H H 653 8.314 8.166 0.148 1 2 295 . 1 1 1 A 41 41 TYR HA H 653 4.158 3.986 0.172 1 2 300 . 1 1 1 A 41 41 TYR N N 653 121.006 121.197 -0.191 1 2 301 . 1 1 1 A 42 42 LEU H H 654 6.988 7.509 -0.521 1 2 302 . 1 1 1 A 42 42 LEU HA H 654 4.092 4.452 -0.360 1 2 311 . 1 1 1 A 42 42 LEU N N 654 111.630 118.937 -7.307 1 2 312 . 1 1 1 A 43 43 LEU H H 655 7.483 8.073 -0.590 1 2 313 . 1 1 1 A 43 43 LEU HA H 655 4.044 4.226 -0.182 1 2 323 . 1 1 1 A 43 43 LEU N N 655 116.726 119.476 -2.750 1 2 324 . 1 1 1 A 44 44 LEU H H 656 6.517 7.743 -1.226 1 2 325 . 1 1 1 A 44 44 LEU HA H 656 4.569 4.132 0.437 1 2 335 . 1 1 1 A 44 44 LEU N N 656 114.076 118.627 -4.551 1 2 336 . 1 1 1 A 45 45 ASN H H 657 8.807 8.857 -0.050 1 2 337 . 1 1 1 A 45 45 ASN HA H 657 4.677 4.840 -0.163 1 2 342 . 1 1 1 A 45 45 ASN N N 657 119.783 120.476 -0.693 1 2 347 . 1 1 1 A 47 47 LYS H H 659 7.926 7.869 0.057 1 2 348 . 1 1 1 A 47 47 LYS HA H 659 3.801 4.131 -0.330 1 2 353 . 1 1 1 A 47 47 LYS N N 659 118.599 117.382 1.217 1 2 354 . 1 1 1 A 48 48 GLU H H 660 7.923 8.291 -0.368 1 2 355 . 1 1 1 A 48 48 GLU HA H 660 3.777 4.032 -0.255 1 2 360 . 1 1 1 A 48 48 GLU N N 660 121.210 118.797 2.413 1 2 361 . 1 1 1 A 49 49 ARG H H 661 8.416 8.227 0.189 1 2 362 . 1 1 1 A 49 49 ARG HA H 661 3.778 3.790 -0.012 1 2 368 . 1 1 1 A 49 49 ARG N N 661 117.337 121.275 -3.938 1 2 370 . 1 1 1 A 50 50 LYS H H 662 6.760 7.982 -1.222 1 2 371 . 1 1 1 A 50 50 LYS HA H 662 3.431 3.814 -0.383 1 2 377 . 1 1 1 A 50 50 LYS N N 662 116.592 119.358 -2.766 1 2 378 . 1 1 1 A 51 51 GLN H H 663 7.503 7.714 -0.211 1 2 379 . 1 1 1 A 51 51 GLN HA H 663 4.010 4.078 -0.068 1 2 385 . 1 1 1 A 51 51 GLN N N 663 118.560 117.346 1.214 1 2 387 . 1 1 1 A 52 52 VAL H H 664 8.035 7.789 0.246 1 2 388 . 1 1 1 A 52 52 VAL HA H 664 3.653 3.756 -0.103 1 2 396 . 1 1 1 A 52 52 VAL N N 664 119.172 121.363 -2.191 1 2 397 . 1 1 1 A 53 53 PHE H H 665 8.740 7.914 0.826 1 2 398 . 1 1 1 A 53 53 PHE HA H 665 4.217 4.401 -0.184 1 2 403 . 1 1 1 A 53 53 PHE N N 665 122.433 120.775 1.658 1 2 404 . 1 1 1 A 54 54 ASP H H 666 9.001 8.188 0.813 1 2 405 . 1 1 1 A 54 54 ASP HA H 666 4.262 4.070 0.192 1 2 408 . 1 1 1 A 54 54 ASP N N 666 119.172 119.522 -0.350 1 2 409 . 1 1 1 A 55 55 GLN H H 667 7.616 7.913 -0.297 1 2 410 . 1 1 1 A 55 55 GLN HA H 667 4.026 4.125 -0.099 1 2 416 . 1 1 1 A 55 55 GLN N N 667 119.769 118.158 1.611 1 2 418 . 1 1 1 A 56 56 TYR H H 668 8.520 7.898 0.622 1 2 419 . 1 1 1 A 56 56 TYR HA H 668 4.105 4.197 -0.092 1 2 426 . 1 1 1 A 56 56 TYR N N 668 123.860 123.360 0.500 1 2 427 . 1 1 1 A 57 57 VAL H H 669 8.517 8.173 0.344 1 2 428 . 1 1 1 A 57 57 VAL HA H 669 3.085 3.557 -0.472 1 2 436 . 1 1 1 A 57 57 VAL N N 669 118.153 118.966 -0.813 1 2 437 . 1 1 1 A 58 58 LYS H H 670 7.393 7.637 -0.244 1 2 438 . 1 1 1 A 58 58 LYS HA H 670 4.022 4.031 -0.009 1 2 444 . 1 1 1 A 58 58 LYS N N 670 118.968 121.325 -2.357 1 2 445 . 1 1 1 A 59 59 THR H H 671 7.971 7.545 0.426 1 2 446 . 1 1 1 A 59 59 THR HA H 671 3.965 3.947 0.018 1 2 451 . 1 1 1 A 59 59 THR N N 671 113.668 113.921 -0.253 1 2 452 . 1 1 1 A 60 60 ARG H H 672 8.248 8.029 0.219 1 2 453 . 1 1 1 A 60 60 ARG HA H 672 3.886 3.780 0.106 1 2 461 . 1 1 1 A 60 60 ARG N N 672 122.229 120.482 1.747 1 2 463 . 1 1 1 A 61 61 ALA H H 673 7.940 7.656 0.284 1 2 464 . 1 1 1 A 61 61 ALA HA H 673 3.826 4.093 -0.267 1 2 468 . 1 1 1 A 61 61 ALA N N 673 121.414 120.849 0.565 1 2 469 . 1 1 1 A 62 62 GLU H H 674 7.610 7.750 -0.140 1 2 470 . 1 1 1 A 62 62 GLU HA H 674 4.034 3.993 0.041 1 2 475 . 1 1 1 A 62 62 GLU N N 674 116.930 117.885 -0.955 1 2 476 . 1 1 1 A 63 63 GLU H H 675 7.844 7.478 0.366 1 2 477 . 1 1 1 A 63 63 GLU HA H 675 3.996 4.177 -0.181 1 2 481 . 1 1 1 A 63 63 GLU N N 675 119.783 119.620 0.163 1 2 482 . 1 1 1 A 64 64 GLU H H 676 8.262 8.674 -0.412 1 2 483 . 1 1 1 A 64 64 GLU HA H 676 4.026 4.341 -0.315 1 2 488 . 1 1 1 A 64 64 GLU N N 676 119.579 118.539 1.040 1 2 489 . 1 1 1 A 65 65 ARG H H 677 7.902 7.886 0.016 1 2 490 . 1 1 1 A 65 65 ARG HA H 677 4.104 4.195 -0.091 1 2 496 . 1 1 1 A 65 65 ARG N N 677 118.968 120.620 -1.652 1 2 497 . 1 1 1 A 66 66 ARG H H 678 7.801 7.953 -0.152 1 2 498 . 1 1 1 A 66 66 ARG HA H 678 4.099 4.054 0.045 1 2 503 . 1 1 1 A 66 66 ARG N N 678 119.783 118.078 1.705 1 2 504 . 1 1 1 A 67 67 GLU H H 679 8.097 7.629 0.468 1 2 505 . 1 1 1 A 67 67 GLU HA H 679 4.118 4.300 -0.182 1 2 509 . 1 1 1 A 67 67 GLU N N 679 120.395 118.673 1.722 1 2 510 . 1 1 1 A 68 68 LYS H H 680 8.060 7.592 0.468 1 2 511 . 1 1 1 A 68 68 LYS HA H 680 4.181 4.562 -0.381 1 2 515 . 1 1 1 A 68 68 LYS N N 680 121.210 116.476 4.734 1 2 516 . 1 1 1 A 69 69 LYS H H 681 8.129 8.019 0.110 1 2 517 . 1 1 1 A 69 69 LYS HA H 681 4.208 3.945 0.263 1 2 521 . 1 1 1 A 69 69 LYS N N 681 121.821 116.180 5.641 1 2 522 . 1 1 1 A 70 70 ASN H H 682 8.333 8.574 -0.241 1 2 523 . 1 1 1 A 70 70 ASN HA H 682 4.641 4.630 0.011 1 2 528 . 1 1 1 A 70 70 ASN N N 682 119.783 116.092 3.691 1 2 1 . 2 1 1 A 2 2 ALA HA H 614 4.300 4.363 -0.063 1 2 5 . 2 1 1 A 3 3 MET H H 615 8.561 7.789 0.772 1 2 6 . 2 1 1 A 3 3 MET HA H 615 4.395 4.872 -0.477 1 2 8 . 2 1 1 A 3 3 MET N N 615 120.395 116.802 3.593 1 2 9 . 2 1 1 A 4 4 GLY H H 616 8.499 8.810 -0.311 1 2 10 . 2 1 1 A 4 4 GLY HA2 H 616 3.972 4.190 -0.218 1 2 11 . 2 1 1 A 4 4 GLY N N 616 110.000 114.213 -4.213 1 2 12 . 2 1 1 A 5 5 SER H H 617 8.467 8.204 0.263 1 2 13 . 2 1 1 A 5 5 SER HA H 617 4.362 4.103 0.259 1 2 16 . 2 1 1 A 5 5 SER N N 617 117.949 111.471 6.478 1 2 17 . 2 1 1 A 6 6 LEU H H 618 8.786 8.357 0.429 1 2 18 . 2 1 1 A 6 6 LEU HA H 618 3.944 4.149 -0.205 1 2 27 . 2 1 1 A 6 6 LEU N N 618 124.471 121.688 2.783 1 2 28 . 2 1 1 A 7 7 GLU H H 619 8.702 8.284 0.418 1 2 29 . 2 1 1 A 7 7 GLU HA H 619 3.839 3.979 -0.140 1 2 33 . 2 1 1 A 7 7 GLU N N 619 118.153 118.769 -0.616 1 2 34 . 2 1 1 A 8 8 ALA H H 620 7.933 8.139 -0.206 1 2 35 . 2 1 1 A 8 8 ALA HA H 620 4.131 4.121 0.010 1 2 39 . 2 1 1 A 8 8 ALA N N 620 123.248 121.969 1.279 1 2 40 . 2 1 1 A 9 9 ARG H H 621 8.371 7.922 0.449 1 2 41 . 2 1 1 A 9 9 ARG HA H 621 4.047 4.149 -0.102 1 2 49 . 2 1 1 A 9 9 ARG N N 621 120.395 119.212 1.183 1 2 51 . 2 1 1 A 10 10 MET H H 622 8.967 8.459 0.508 1 2 52 . 2 1 1 A 10 10 MET HA H 622 3.954 4.451 -0.497 1 2 56 . 2 1 1 A 10 10 MET N N 622 118.764 117.801 0.963 1 2 57 . 2 1 1 A 11 11 LYS H H 623 7.750 7.967 -0.217 1 2 58 . 2 1 1 A 11 11 LYS HA H 623 4.009 4.250 -0.241 1 2 61 . 2 1 1 A 11 11 LYS N N 623 120.802 120.870 -0.068 1 2 62 . 2 1 1 A 12 12 GLN H H 624 7.812 8.375 -0.563 1 2 63 . 2 1 1 A 12 12 GLN HA H 624 4.113 4.140 -0.027 1 2 70 . 2 1 1 A 12 12 GLN N N 624 117.541 118.553 -1.012 1 2 72 . 2 1 1 A 13 13 PHE H H 625 8.268 8.067 0.201 1 2 73 . 2 1 1 A 13 13 PHE HA H 625 3.813 4.155 -0.342 1 2 81 . 2 1 1 A 13 13 PHE N N 625 120.395 122.699 -2.304 1 2 82 . 2 1 1 A 14 14 LYS H H 626 8.510 8.085 0.425 1 2 83 . 2 1 1 A 14 14 LYS HA H 626 3.637 3.998 -0.361 1 2 89 . 2 1 1 A 14 14 LYS N N 626 120.395 118.956 1.439 1 2 90 . 2 1 1 A 15 15 ASP H H 627 8.594 8.365 0.229 1 2 91 . 2 1 1 A 15 15 ASP HA H 627 4.299 4.301 -0.002 1 2 94 . 2 1 1 A 15 15 ASP N N 627 120.851 119.500 1.351 1 2 95 . 2 1 1 A 16 16 MET H H 628 7.744 7.719 0.025 1 2 96 . 2 1 1 A 16 16 MET HA H 628 3.651 4.046 -0.395 1 2 104 . 2 1 1 A 16 16 MET N N 628 121.210 118.687 2.523 1 2 105 . 2 1 1 A 17 17 LEU H H 629 7.527 7.950 -0.423 1 2 106 . 2 1 1 A 17 17 LEU HA H 629 3.334 3.705 -0.371 1 2 115 . 2 1 1 A 17 17 LEU N N 629 118.153 118.628 -0.475 1 2 116 . 2 1 1 A 18 18 LEU H H 630 6.955 7.506 -0.551 1 2 117 . 2 1 1 A 18 18 LEU HA H 630 4.358 4.240 0.118 1 2 126 . 2 1 1 A 18 18 LEU N N 630 117.083 120.060 -2.977 1 2 127 . 2 1 1 A 19 19 GLU H H 631 8.530 8.086 0.444 1 2 128 . 2 1 1 A 19 19 GLU HA H 631 3.868 4.041 -0.173 1 2 133 . 2 1 1 A 19 19 GLU N N 631 121.414 119.704 1.710 1 2 134 . 2 1 1 A 20 20 ARG H H 632 8.374 7.491 0.883 1 2 135 . 2 1 1 A 20 20 ARG HA H 632 4.278 4.321 -0.043 1 2 142 . 2 1 1 A 20 20 ARG N N 632 113.465 115.169 -1.704 1 2 144 . 2 1 1 A 21 21 GLY H H 633 7.675 7.827 -0.152 1 2 145 . 2 1 1 A 21 21 GLY HA2 H 633 3.837 3.893 -0.056 1 2 146 . 2 1 1 A 21 21 GLY N N 633 107.554 109.364 -1.810 1 2 147 . 2 1 1 A 22 22 VAL H H 634 8.096 8.277 -0.181 1 2 148 . 2 1 1 A 22 22 VAL HA H 634 3.806 4.480 -0.674 1 2 156 . 2 1 1 A 22 22 VAL N N 634 121.414 120.923 0.491 1 2 157 . 2 1 1 A 23 23 SER H H 635 9.014 8.088 0.926 1 2 158 . 2 1 1 A 23 23 SER HA H 635 4.494 3.977 0.517 1 2 161 . 2 1 1 A 23 23 SER N N 635 126.509 120.410 6.099 1 2 162 . 2 1 1 A 24 24 ALA H H 636 8.919 8.310 0.609 1 2 163 . 2 1 1 A 24 24 ALA HA H 636 4.000 4.178 -0.178 1 2 167 . 2 1 1 A 24 24 ALA N N 636 126.713 130.736 -4.023 1 2 168 . 2 1 1 A 25 25 PHE H H 637 8.120 6.784 1.336 1 2 169 . 2 1 1 A 25 25 PHE HA H 637 4.734 4.812 -0.078 1 2 176 . 2 1 1 A 25 25 PHE N N 637 117.541 114.936 2.605 1 2 177 . 2 1 1 A 26 26 SER H H 638 7.795 8.256 -0.461 1 2 178 . 2 1 1 A 26 26 SER HA H 638 4.829 5.011 -0.182 1 2 181 . 2 1 1 A 26 26 SER N N 638 117.133 114.342 2.791 1 2 182 . 2 1 1 A 27 27 THR H H 639 8.880 8.429 0.451 1 2 183 . 2 1 1 A 27 27 THR HA H 639 4.935 4.858 0.077 1 2 188 . 2 1 1 A 27 27 THR N N 639 111.426 114.819 -3.393 1 2 189 . 2 1 1 A 28 28 TRP H H 640 9.317 9.255 0.062 1 2 190 . 2 1 1 A 28 28 TRP HA H 640 3.558 3.941 -0.383 1 2 197 . 2 1 1 A 28 28 TRP N N 640 123.452 130.119 -6.667 1 2 199 . 2 1 1 A 29 29 GLU H H 641 8.823 7.640 1.183 1 2 200 . 2 1 1 A 29 29 GLU HA H 641 3.576 4.077 -0.501 1 2 203 . 2 1 1 A 29 29 GLU N N 641 113.668 118.866 -5.198 1 2 204 . 2 1 1 A 30 30 LYS H H 642 7.661 7.722 -0.061 1 2 205 . 2 1 1 A 30 30 LYS HA H 642 4.125 4.000 0.125 1 2 211 . 2 1 1 A 30 30 LYS N N 642 118.560 119.605 -1.045 1 2 212 . 2 1 1 A 31 31 GLU H H 643 7.735 7.779 -0.044 1 2 213 . 2 1 1 A 31 31 GLU HA H 643 4.049 3.829 0.220 1 2 218 . 2 1 1 A 31 31 GLU N N 643 115.503 119.871 -4.368 1 2 219 . 2 1 1 A 32 32 LEU H H 644 7.210 7.431 -0.221 1 2 220 . 2 1 1 A 32 32 LEU HA H 644 3.144 3.272 -0.128 1 2 230 . 2 1 1 A 32 32 LEU N N 644 121.210 121.645 -0.435 1 2 231 . 2 1 1 A 33 33 HIS H H 645 8.465 7.867 0.598 1 2 232 . 2 1 1 A 33 33 HIS HA H 645 4.011 4.198 -0.187 1 2 236 . 2 1 1 A 33 33 HIS N N 645 114.280 116.912 -2.632 1 2 237 . 2 1 1 A 34 34 LYS H H 646 7.426 6.968 0.458 1 2 238 . 2 1 1 A 34 34 LYS HA H 646 3.808 3.781 0.027 1 2 244 . 2 1 1 A 34 34 LYS N N 646 117.541 121.035 -3.494 1 2 245 . 2 1 1 A 35 35 ILE H H 647 7.152 7.443 -0.291 1 2 246 . 2 1 1 A 35 35 ILE HA H 647 4.159 3.868 0.291 1 2 254 . 2 1 1 A 35 35 ILE N N 647 132.013 116.267 15.746 1 2 255 . 2 1 1 A 36 36 VAL H H 648 6.893 8.106 -1.213 1 2 256 . 2 1 1 A 36 36 VAL HA H 648 2.232 3.726 -1.494 1 2 264 . 2 1 1 A 36 36 VAL N N 648 118.886 118.631 0.255 1 2 265 . 2 1 1 A 37 37 PHE H H 649 7.244 7.541 -0.297 1 2 266 . 2 1 1 A 37 37 PHE HA H 649 4.629 4.197 0.432 1 2 271 . 2 1 1 A 37 37 PHE N N 649 115.707 123.212 -7.505 1 2 272 . 2 1 1 A 38 38 ASP H H 650 7.523 8.042 -0.519 1 2 273 . 2 1 1 A 38 38 ASP HA H 650 4.699 5.117 -0.418 1 2 276 . 2 1 1 A 38 38 ASP N N 650 127.325 118.972 8.353 1 2 277 . 2 1 1 A 39 39 PRO HA H 651 4.268 4.592 -0.324 1 2 283 . 2 1 1 A 40 40 ARG H H 652 9.450 8.721 0.729 1 2 284 . 2 1 1 A 40 40 ARG HA H 652 3.979 4.267 -0.288 1 2 292 . 2 1 1 A 40 40 ARG N N 652 118.153 116.790 1.363 1 2 294 . 2 1 1 A 41 41 TYR H H 653 8.314 7.877 0.437 1 2 295 . 2 1 1 A 41 41 TYR HA H 653 4.158 4.309 -0.151 1 2 300 . 2 1 1 A 41 41 TYR N N 653 121.006 121.184 -0.178 1 2 301 . 2 1 1 A 42 42 LEU H H 654 6.988 7.400 -0.412 1 2 302 . 2 1 1 A 42 42 LEU HA H 654 4.092 4.458 -0.366 1 2 311 . 2 1 1 A 42 42 LEU N N 654 111.630 118.980 -7.350 1 2 312 . 2 1 1 A 43 43 LEU H H 655 7.483 8.003 -0.520 1 2 313 . 2 1 1 A 43 43 LEU HA H 655 4.044 4.125 -0.081 1 2 323 . 2 1 1 A 43 43 LEU N N 655 116.726 120.015 -3.289 1 2 324 . 2 1 1 A 44 44 LEU H H 656 6.517 7.464 -0.947 1 2 325 . 2 1 1 A 44 44 LEU HA H 656 4.569 4.171 0.398 1 2 335 . 2 1 1 A 44 44 LEU N N 656 114.076 118.294 -4.218 1 2 336 . 2 1 1 A 45 45 ASN H H 657 8.807 8.720 0.087 1 2 337 . 2 1 1 A 45 45 ASN HA H 657 4.677 5.004 -0.327 1 2 342 . 2 1 1 A 45 45 ASN N N 657 119.783 118.676 1.107 1 2 347 . 2 1 1 A 47 47 LYS H H 659 7.926 8.080 -0.154 1 2 348 . 2 1 1 A 47 47 LYS HA H 659 3.801 4.242 -0.441 1 2 353 . 2 1 1 A 47 47 LYS N N 659 118.599 116.913 1.686 1 2 354 . 2 1 1 A 48 48 GLU H H 660 7.923 8.270 -0.347 1 2 355 . 2 1 1 A 48 48 GLU HA H 660 3.777 4.057 -0.280 1 2 360 . 2 1 1 A 48 48 GLU N N 660 121.210 119.038 2.172 1 2 361 . 2 1 1 A 49 49 ARG H H 661 8.416 7.889 0.527 1 2 362 . 2 1 1 A 49 49 ARG HA H 661 3.778 3.998 -0.220 1 2 368 . 2 1 1 A 49 49 ARG N N 661 117.337 119.804 -2.467 1 2 370 . 2 1 1 A 50 50 LYS H H 662 6.760 7.650 -0.890 1 2 371 . 2 1 1 A 50 50 LYS HA H 662 3.431 3.939 -0.508 1 2 377 . 2 1 1 A 50 50 LYS N N 662 116.592 119.243 -2.651 1 2 378 . 2 1 1 A 51 51 GLN H H 663 7.503 7.802 -0.299 1 2 379 . 2 1 1 A 51 51 GLN HA H 663 4.010 4.123 -0.113 1 2 385 . 2 1 1 A 51 51 GLN N N 663 118.560 118.217 0.343 1 2 387 . 2 1 1 A 52 52 VAL H H 664 8.035 7.610 0.425 1 2 388 . 2 1 1 A 52 52 VAL HA H 664 3.653 3.765 -0.112 1 2 396 . 2 1 1 A 52 52 VAL N N 664 119.172 121.325 -2.153 1 2 397 . 2 1 1 A 53 53 PHE H H 665 8.740 8.056 0.684 1 2 398 . 2 1 1 A 53 53 PHE HA H 665 4.217 4.382 -0.165 1 2 403 . 2 1 1 A 53 53 PHE N N 665 122.433 121.142 1.291 1 2 404 . 2 1 1 A 54 54 ASP H H 666 9.001 8.280 0.721 1 2 405 . 2 1 1 A 54 54 ASP HA H 666 4.262 4.110 0.152 1 2 408 . 2 1 1 A 54 54 ASP N N 666 119.172 119.624 -0.452 1 2 409 . 2 1 1 A 55 55 GLN H H 667 7.616 7.979 -0.363 1 2 410 . 2 1 1 A 55 55 GLN HA H 667 4.026 4.133 -0.107 1 2 416 . 2 1 1 A 55 55 GLN N N 667 119.769 120.132 -0.363 1 2 418 . 2 1 1 A 56 56 TYR H H 668 8.520 7.914 0.606 1 2 419 . 2 1 1 A 56 56 TYR HA H 668 4.105 4.199 -0.094 1 2 426 . 2 1 1 A 56 56 TYR N N 668 123.860 123.362 0.498 1 2 427 . 2 1 1 A 57 57 VAL H H 669 8.517 8.232 0.285 1 2 428 . 2 1 1 A 57 57 VAL HA H 669 3.085 3.584 -0.499 1 2 436 . 2 1 1 A 57 57 VAL N N 669 118.153 118.933 -0.780 1 2 437 . 2 1 1 A 58 58 LYS H H 670 7.393 7.558 -0.165 1 2 438 . 2 1 1 A 58 58 LYS HA H 670 4.022 4.052 -0.030 1 2 444 . 2 1 1 A 58 58 LYS N N 670 118.968 121.191 -2.223 1 2 445 . 2 1 1 A 59 59 THR H H 671 7.971 7.727 0.244 1 2 446 . 2 1 1 A 59 59 THR HA H 671 3.965 3.900 0.065 1 2 451 . 2 1 1 A 59 59 THR N N 671 113.668 113.993 -0.325 1 2 452 . 2 1 1 A 60 60 ARG H H 672 8.248 7.861 0.387 1 2 453 . 2 1 1 A 60 60 ARG HA H 672 3.886 3.884 0.002 1 2 461 . 2 1 1 A 60 60 ARG N N 672 122.229 120.502 1.727 1 2 463 . 2 1 1 A 61 61 ALA H H 673 7.940 7.941 -0.001 1 2 464 . 2 1 1 A 61 61 ALA HA H 673 3.826 4.165 -0.339 1 2 468 . 2 1 1 A 61 61 ALA N N 673 121.414 121.201 0.213 1 2 469 . 2 1 1 A 62 62 GLU H H 674 7.610 7.891 -0.281 1 2 470 . 2 1 1 A 62 62 GLU HA H 674 4.034 3.959 0.075 1 2 475 . 2 1 1 A 62 62 GLU N N 674 116.930 117.907 -0.977 1 2 476 . 2 1 1 A 63 63 GLU H H 675 7.844 7.775 0.069 1 2 477 . 2 1 1 A 63 63 GLU HA H 675 3.996 4.121 -0.125 1 2 481 . 2 1 1 A 63 63 GLU N N 675 119.783 120.440 -0.657 1 2 482 . 2 1 1 A 64 64 GLU H H 676 8.262 8.415 -0.153 1 2 483 . 2 1 1 A 64 64 GLU HA H 676 4.026 3.983 0.043 1 2 488 . 2 1 1 A 64 64 GLU N N 676 119.579 120.095 -0.516 1 2 489 . 2 1 1 A 65 65 ARG H H 677 7.902 8.023 -0.121 1 2 490 . 2 1 1 A 65 65 ARG HA H 677 4.104 4.005 0.099 1 2 496 . 2 1 1 A 65 65 ARG N N 677 118.968 120.076 -1.108 1 2 497 . 2 1 1 A 66 66 ARG H H 678 7.801 7.841 -0.040 1 2 498 . 2 1 1 A 66 66 ARG HA H 678 4.099 4.137 -0.038 1 2 503 . 2 1 1 A 66 66 ARG N N 678 119.783 118.133 1.650 1 2 504 . 2 1 1 A 67 67 GLU H H 679 8.097 8.064 0.033 1 2 505 . 2 1 1 A 67 67 GLU HA H 679 4.118 4.218 -0.100 1 2 509 . 2 1 1 A 67 67 GLU N N 679 120.395 118.859 1.536 1 2 510 . 2 1 1 A 68 68 LYS H H 680 8.060 7.806 0.254 1 2 511 . 2 1 1 A 68 68 LYS HA H 680 4.181 4.076 0.105 1 2 515 . 2 1 1 A 68 68 LYS N N 680 121.210 118.740 2.470 1 2 516 . 2 1 1 A 69 69 LYS H H 681 8.129 7.507 0.622 1 2 517 . 2 1 1 A 69 69 LYS HA H 681 4.208 4.306 -0.098 1 2 521 . 2 1 1 A 69 69 LYS N N 681 121.821 115.432 6.389 1 2 522 . 2 1 1 A 70 70 ASN H H 682 8.333 8.245 0.088 1 2 523 . 2 1 1 A 70 70 ASN HA H 682 4.641 4.710 -0.069 1 2 528 . 2 1 1 A 70 70 ASN N N 682 119.783 120.949 -1.166 1 2 1 . 3 1 1 A 2 2 ALA HA H 614 4.300 4.030 0.270 1 2 5 . 3 1 1 A 3 3 MET H H 615 8.561 9.154 -0.593 1 2 6 . 3 1 1 A 3 3 MET HA H 615 4.395 4.171 0.224 1 2 8 . 3 1 1 A 3 3 MET N N 615 120.395 121.272 -0.877 1 2 9 . 3 1 1 A 4 4 GLY H H 616 8.499 8.391 0.108 1 2 10 . 3 1 1 A 4 4 GLY HA2 H 616 3.972 3.896 0.076 1 2 11 . 3 1 1 A 4 4 GLY N N 616 110.000 105.949 4.051 1 2 12 . 3 1 1 A 5 5 SER H H 617 8.467 8.270 0.197 1 2 13 . 3 1 1 A 5 5 SER HA H 617 4.362 4.098 0.264 1 2 16 . 3 1 1 A 5 5 SER N N 617 117.949 112.215 5.734 1 2 17 . 3 1 1 A 6 6 LEU H H 618 8.786 8.332 0.454 1 2 18 . 3 1 1 A 6 6 LEU HA H 618 3.944 4.133 -0.189 1 2 27 . 3 1 1 A 6 6 LEU N N 618 124.471 122.055 2.416 1 2 28 . 3 1 1 A 7 7 GLU H H 619 8.702 8.100 0.602 1 2 29 . 3 1 1 A 7 7 GLU HA H 619 3.839 3.989 -0.150 1 2 33 . 3 1 1 A 7 7 GLU N N 619 118.153 118.995 -0.842 1 2 34 . 3 1 1 A 8 8 ALA H H 620 7.933 8.079 -0.146 1 2 35 . 3 1 1 A 8 8 ALA HA H 620 4.131 4.046 0.085 1 2 39 . 3 1 1 A 8 8 ALA N N 620 123.248 122.143 1.105 1 2 40 . 3 1 1 A 9 9 ARG H H 621 8.371 7.596 0.775 1 2 41 . 3 1 1 A 9 9 ARG HA H 621 4.047 4.114 -0.067 1 2 49 . 3 1 1 A 9 9 ARG N N 621 120.395 118.955 1.440 1 2 51 . 3 1 1 A 10 10 MET H H 622 8.967 8.256 0.711 1 2 52 . 3 1 1 A 10 10 MET HA H 622 3.954 4.379 -0.425 1 2 56 . 3 1 1 A 10 10 MET N N 622 118.764 118.209 0.555 1 2 57 . 3 1 1 A 11 11 LYS H H 623 7.750 7.790 -0.040 1 2 58 . 3 1 1 A 11 11 LYS HA H 623 4.009 4.150 -0.141 1 2 61 . 3 1 1 A 11 11 LYS N N 623 120.802 121.043 -0.241 1 2 62 . 3 1 1 A 12 12 GLN H H 624 7.812 8.268 -0.456 1 2 63 . 3 1 1 A 12 12 GLN HA H 624 4.113 4.123 -0.010 1 2 70 . 3 1 1 A 12 12 GLN N N 624 117.541 118.870 -1.329 1 2 72 . 3 1 1 A 13 13 PHE H H 625 8.268 8.085 0.183 1 2 73 . 3 1 1 A 13 13 PHE HA H 625 3.813 4.200 -0.387 1 2 81 . 3 1 1 A 13 13 PHE N N 625 120.395 123.123 -2.728 1 2 82 . 3 1 1 A 14 14 LYS H H 626 8.510 8.104 0.406 1 2 83 . 3 1 1 A 14 14 LYS HA H 626 3.637 3.986 -0.349 1 2 89 . 3 1 1 A 14 14 LYS N N 626 120.395 119.139 1.256 1 2 90 . 3 1 1 A 15 15 ASP H H 627 8.594 8.264 0.330 1 2 91 . 3 1 1 A 15 15 ASP HA H 627 4.299 4.305 -0.006 1 2 94 . 3 1 1 A 15 15 ASP N N 627 120.851 119.604 1.247 1 2 95 . 3 1 1 A 16 16 MET H H 628 7.744 7.767 -0.023 1 2 96 . 3 1 1 A 16 16 MET HA H 628 3.651 4.005 -0.354 1 2 104 . 3 1 1 A 16 16 MET N N 628 121.210 118.660 2.550 1 2 105 . 3 1 1 A 17 17 LEU H H 629 7.527 7.942 -0.415 1 2 106 . 3 1 1 A 17 17 LEU HA H 629 3.334 3.671 -0.337 1 2 115 . 3 1 1 A 17 17 LEU N N 629 118.153 119.351 -1.198 1 2 116 . 3 1 1 A 18 18 LEU H H 630 6.955 7.518 -0.563 1 2 117 . 3 1 1 A 18 18 LEU HA H 630 4.358 4.468 -0.110 1 2 126 . 3 1 1 A 18 18 LEU N N 630 117.083 119.476 -2.393 1 2 127 . 3 1 1 A 19 19 GLU H H 631 8.530 8.096 0.434 1 2 128 . 3 1 1 A 19 19 GLU HA H 631 3.868 4.092 -0.224 1 2 133 . 3 1 1 A 19 19 GLU N N 631 121.414 119.407 2.007 1 2 134 . 3 1 1 A 20 20 ARG H H 632 8.374 7.502 0.872 1 2 135 . 3 1 1 A 20 20 ARG HA H 632 4.278 4.341 -0.063 1 2 142 . 3 1 1 A 20 20 ARG N N 632 113.465 116.906 -3.441 1 2 144 . 3 1 1 A 21 21 GLY H H 633 7.675 7.821 -0.146 1 2 145 . 3 1 1 A 21 21 GLY HA2 H 633 3.837 3.957 -0.120 1 2 146 . 3 1 1 A 21 21 GLY N N 633 107.554 107.264 0.290 1 2 147 . 3 1 1 A 22 22 VAL H H 634 8.096 8.031 0.065 1 2 148 . 3 1 1 A 22 22 VAL HA H 634 3.806 4.453 -0.647 1 2 156 . 3 1 1 A 22 22 VAL N N 634 121.414 120.301 1.113 1 2 157 . 3 1 1 A 23 23 SER H H 635 9.014 8.229 0.785 1 2 158 . 3 1 1 A 23 23 SER HA H 635 4.494 3.959 0.535 1 2 161 . 3 1 1 A 23 23 SER N N 635 126.509 121.576 4.933 1 2 162 . 3 1 1 A 24 24 ALA H H 636 8.919 8.487 0.432 1 2 163 . 3 1 1 A 24 24 ALA HA H 636 4.000 4.192 -0.192 1 2 167 . 3 1 1 A 24 24 ALA N N 636 126.713 131.191 -4.478 1 2 168 . 3 1 1 A 25 25 PHE H H 637 8.120 6.823 1.297 1 2 169 . 3 1 1 A 25 25 PHE HA H 637 4.734 4.830 -0.096 1 2 176 . 3 1 1 A 25 25 PHE N N 637 117.541 114.404 3.137 1 2 177 . 3 1 1 A 26 26 SER H H 638 7.795 8.252 -0.457 1 2 178 . 3 1 1 A 26 26 SER HA H 638 4.829 4.990 -0.161 1 2 181 . 3 1 1 A 26 26 SER N N 638 117.133 114.578 2.555 1 2 182 . 3 1 1 A 27 27 THR H H 639 8.880 8.322 0.558 1 2 183 . 3 1 1 A 27 27 THR HA H 639 4.935 4.778 0.157 1 2 188 . 3 1 1 A 27 27 THR N N 639 111.426 115.003 -3.577 1 2 189 . 3 1 1 A 28 28 TRP H H 640 9.317 9.162 0.155 1 2 190 . 3 1 1 A 28 28 TRP HA H 640 3.558 4.049 -0.491 1 2 197 . 3 1 1 A 28 28 TRP N N 640 123.452 130.274 -6.822 1 2 199 . 3 1 1 A 29 29 GLU H H 641 8.823 7.759 1.064 1 2 200 . 3 1 1 A 29 29 GLU HA H 641 3.576 4.046 -0.470 1 2 203 . 3 1 1 A 29 29 GLU N N 641 113.668 119.276 -5.608 1 2 204 . 3 1 1 A 30 30 LYS H H 642 7.661 7.466 0.195 1 2 205 . 3 1 1 A 30 30 LYS HA H 642 4.125 4.010 0.115 1 2 211 . 3 1 1 A 30 30 LYS N N 642 118.560 119.655 -1.095 1 2 212 . 3 1 1 A 31 31 GLU H H 643 7.735 7.824 -0.089 1 2 213 . 3 1 1 A 31 31 GLU HA H 643 4.049 3.785 0.264 1 2 218 . 3 1 1 A 31 31 GLU N N 643 115.503 119.996 -4.493 1 2 219 . 3 1 1 A 32 32 LEU H H 644 7.210 7.326 -0.116 1 2 220 . 3 1 1 A 32 32 LEU HA H 644 3.144 3.215 -0.071 1 2 230 . 3 1 1 A 32 32 LEU N N 644 121.210 121.267 -0.057 1 2 231 . 3 1 1 A 33 33 HIS H H 645 8.465 7.856 0.609 1 2 232 . 3 1 1 A 33 33 HIS HA H 645 4.011 4.178 -0.167 1 2 236 . 3 1 1 A 33 33 HIS N N 645 114.280 117.023 -2.743 1 2 237 . 3 1 1 A 34 34 LYS H H 646 7.426 7.005 0.421 1 2 238 . 3 1 1 A 34 34 LYS HA H 646 3.808 3.765 0.043 1 2 244 . 3 1 1 A 34 34 LYS N N 646 117.541 120.902 -3.361 1 2 245 . 3 1 1 A 35 35 ILE H H 647 7.152 7.681 -0.529 1 2 246 . 3 1 1 A 35 35 ILE HA H 647 4.159 4.208 -0.049 1 2 254 . 3 1 1 A 35 35 ILE N N 647 132.013 116.430 15.583 1 2 255 . 3 1 1 A 36 36 VAL H H 648 6.893 8.242 -1.349 1 2 256 . 3 1 1 A 36 36 VAL HA H 648 2.232 3.657 -1.425 1 2 264 . 3 1 1 A 36 36 VAL N N 648 118.886 118.848 0.038 1 2 265 . 3 1 1 A 37 37 PHE H H 649 7.244 7.979 -0.735 1 2 266 . 3 1 1 A 37 37 PHE HA H 649 4.629 4.359 0.270 1 2 271 . 3 1 1 A 37 37 PHE N N 649 115.707 117.311 -1.604 1 2 272 . 3 1 1 A 38 38 ASP H H 650 7.523 7.857 -0.334 1 2 273 . 3 1 1 A 38 38 ASP HA H 650 4.699 4.506 0.193 1 2 276 . 3 1 1 A 38 38 ASP N N 650 127.325 120.739 6.586 1 2 277 . 3 1 1 A 39 39 PRO HA H 651 4.268 4.506 -0.238 1 2 283 . 3 1 1 A 40 40 ARG H H 652 9.450 8.662 0.788 1 2 284 . 3 1 1 A 40 40 ARG HA H 652 3.979 4.251 -0.272 1 2 292 . 3 1 1 A 40 40 ARG N N 652 118.153 117.130 1.023 1 2 294 . 3 1 1 A 41 41 TYR H H 653 8.314 7.740 0.574 1 2 295 . 3 1 1 A 41 41 TYR HA H 653 4.158 4.139 0.019 1 2 300 . 3 1 1 A 41 41 TYR N N 653 121.006 121.107 -0.101 1 2 301 . 3 1 1 A 42 42 LEU H H 654 6.988 7.343 -0.355 1 2 302 . 3 1 1 A 42 42 LEU HA H 654 4.092 4.444 -0.352 1 2 311 . 3 1 1 A 42 42 LEU N N 654 111.630 118.967 -7.337 1 2 312 . 3 1 1 A 43 43 LEU H H 655 7.483 8.023 -0.540 1 2 313 . 3 1 1 A 43 43 LEU HA H 655 4.044 4.064 -0.020 1 2 323 . 3 1 1 A 43 43 LEU N N 655 116.726 119.799 -3.073 1 2 324 . 3 1 1 A 44 44 LEU H H 656 6.517 7.600 -1.083 1 2 325 . 3 1 1 A 44 44 LEU HA H 656 4.569 4.183 0.386 1 2 335 . 3 1 1 A 44 44 LEU N N 656 114.076 118.771 -4.695 1 2 336 . 3 1 1 A 45 45 ASN H H 657 8.807 8.802 0.005 1 2 337 . 3 1 1 A 45 45 ASN HA H 657 4.677 4.995 -0.318 1 2 342 . 3 1 1 A 45 45 ASN N N 657 119.783 119.042 0.741 1 2 347 . 3 1 1 A 47 47 LYS H H 659 7.926 7.815 0.111 1 2 348 . 3 1 1 A 47 47 LYS HA H 659 3.801 4.186 -0.385 1 2 353 . 3 1 1 A 47 47 LYS N N 659 118.599 118.238 0.361 1 2 354 . 3 1 1 A 48 48 GLU H H 660 7.923 8.219 -0.296 1 2 355 . 3 1 1 A 48 48 GLU HA H 660 3.777 4.056 -0.279 1 2 360 . 3 1 1 A 48 48 GLU N N 660 121.210 118.482 2.728 1 2 361 . 3 1 1 A 49 49 ARG H H 661 8.416 7.876 0.540 1 2 362 . 3 1 1 A 49 49 ARG HA H 661 3.778 3.931 -0.153 1 2 368 . 3 1 1 A 49 49 ARG N N 661 117.337 119.345 -2.008 1 2 370 . 3 1 1 A 50 50 LYS H H 662 6.760 7.757 -0.997 1 2 371 . 3 1 1 A 50 50 LYS HA H 662 3.431 3.868 -0.437 1 2 377 . 3 1 1 A 50 50 LYS N N 662 116.592 119.953 -3.361 1 2 378 . 3 1 1 A 51 51 GLN H H 663 7.503 7.771 -0.268 1 2 379 . 3 1 1 A 51 51 GLN HA H 663 4.010 4.105 -0.095 1 2 385 . 3 1 1 A 51 51 GLN N N 663 118.560 116.838 1.722 1 2 387 . 3 1 1 A 52 52 VAL H H 664 8.035 7.788 0.247 1 2 388 . 3 1 1 A 52 52 VAL HA H 664 3.653 3.758 -0.105 1 2 396 . 3 1 1 A 52 52 VAL N N 664 119.172 121.022 -1.850 1 2 397 . 3 1 1 A 53 53 PHE H H 665 8.740 7.994 0.746 1 2 398 . 3 1 1 A 53 53 PHE HA H 665 4.217 4.391 -0.174 1 2 403 . 3 1 1 A 53 53 PHE N N 665 122.433 121.097 1.336 1 2 404 . 3 1 1 A 54 54 ASP H H 666 9.001 8.293 0.708 1 2 405 . 3 1 1 A 54 54 ASP HA H 666 4.262 3.991 0.271 1 2 408 . 3 1 1 A 54 54 ASP N N 666 119.172 119.818 -0.646 1 2 409 . 3 1 1 A 55 55 GLN H H 667 7.616 7.910 -0.294 1 2 410 . 3 1 1 A 55 55 GLN HA H 667 4.026 4.153 -0.127 1 2 416 . 3 1 1 A 55 55 GLN N N 667 119.769 120.204 -0.435 1 2 418 . 3 1 1 A 56 56 TYR H H 668 8.520 7.977 0.543 1 2 419 . 3 1 1 A 56 56 TYR HA H 668 4.105 4.225 -0.120 1 2 426 . 3 1 1 A 56 56 TYR N N 668 123.860 122.860 1.000 1 2 427 . 3 1 1 A 57 57 VAL H H 669 8.517 8.167 0.350 1 2 428 . 3 1 1 A 57 57 VAL HA H 669 3.085 3.648 -0.563 1 2 436 . 3 1 1 A 57 57 VAL N N 669 118.153 118.938 -0.785 1 2 437 . 3 1 1 A 58 58 LYS H H 670 7.393 7.659 -0.266 1 2 438 . 3 1 1 A 58 58 LYS HA H 670 4.022 3.985 0.037 1 2 444 . 3 1 1 A 58 58 LYS N N 670 118.968 121.893 -2.925 1 2 445 . 3 1 1 A 59 59 THR H H 671 7.971 7.589 0.382 1 2 446 . 3 1 1 A 59 59 THR HA H 671 3.965 3.925 0.040 1 2 451 . 3 1 1 A 59 59 THR N N 671 113.668 114.101 -0.433 1 2 452 . 3 1 1 A 60 60 ARG H H 672 8.248 8.109 0.139 1 2 453 . 3 1 1 A 60 60 ARG HA H 672 3.886 3.804 0.082 1 2 461 . 3 1 1 A 60 60 ARG N N 672 122.229 120.510 1.719 1 2 463 . 3 1 1 A 61 61 ALA H H 673 7.940 8.145 -0.205 1 2 464 . 3 1 1 A 61 61 ALA HA H 673 3.826 4.191 -0.365 1 2 468 . 3 1 1 A 61 61 ALA N N 673 121.414 120.718 0.696 1 2 469 . 3 1 1 A 62 62 GLU H H 674 7.610 7.883 -0.273 1 2 470 . 3 1 1 A 62 62 GLU HA H 674 4.034 3.929 0.105 1 2 475 . 3 1 1 A 62 62 GLU N N 674 116.930 118.004 -1.074 1 2 476 . 3 1 1 A 63 63 GLU H H 675 7.844 7.797 0.047 1 2 477 . 3 1 1 A 63 63 GLU HA H 675 3.996 4.117 -0.121 1 2 481 . 3 1 1 A 63 63 GLU N N 675 119.783 119.875 -0.092 1 2 482 . 3 1 1 A 64 64 GLU H H 676 8.262 8.506 -0.244 1 2 483 . 3 1 1 A 64 64 GLU HA H 676 4.026 4.029 -0.003 1 2 488 . 3 1 1 A 64 64 GLU N N 676 119.579 119.899 -0.320 1 2 489 . 3 1 1 A 65 65 ARG H H 677 7.902 8.048 -0.146 1 2 490 . 3 1 1 A 65 65 ARG HA H 677 4.104 3.929 0.175 1 2 496 . 3 1 1 A 65 65 ARG N N 677 118.968 119.435 -0.467 1 2 497 . 3 1 1 A 66 66 ARG H H 678 7.801 8.146 -0.345 1 2 498 . 3 1 1 A 66 66 ARG HA H 678 4.099 4.051 0.048 1 2 503 . 3 1 1 A 66 66 ARG N N 678 119.783 117.854 1.929 1 2 504 . 3 1 1 A 67 67 GLU H H 679 8.097 8.247 -0.150 1 2 505 . 3 1 1 A 67 67 GLU HA H 679 4.118 4.191 -0.073 1 2 509 . 3 1 1 A 67 67 GLU N N 679 120.395 118.442 1.953 1 2 510 . 3 1 1 A 68 68 LYS H H 680 8.060 7.678 0.382 1 2 511 . 3 1 1 A 68 68 LYS HA H 680 4.181 4.350 -0.169 1 2 515 . 3 1 1 A 68 68 LYS N N 680 121.210 117.865 3.345 1 2 516 . 3 1 1 A 69 69 LYS H H 681 8.129 7.553 0.576 1 2 517 . 3 1 1 A 69 69 LYS HA H 681 4.208 4.545 -0.337 1 2 521 . 3 1 1 A 69 69 LYS N N 681 121.821 115.243 6.578 1 2 522 . 3 1 1 A 70 70 ASN H H 682 8.333 7.861 0.472 1 2 523 . 3 1 1 A 70 70 ASN HA H 682 4.641 4.959 -0.318 1 2 528 . 3 1 1 A 70 70 ASN N N 682 119.783 115.930 3.853 1 2 1 . 4 1 1 A 2 2 ALA HA H 614 4.300 4.617 -0.317 1 2 5 . 4 1 1 A 3 3 MET H H 615 8.561 8.549 0.012 1 2 6 . 4 1 1 A 3 3 MET HA H 615 4.395 5.282 -0.887 1 2 8 . 4 1 1 A 3 3 MET N N 615 120.395 121.177 -0.782 1 2 9 . 4 1 1 A 4 4 GLY H H 616 8.499 8.459 0.040 1 2 10 . 4 1 1 A 4 4 GLY HA2 H 616 3.972 4.125 -0.153 1 2 11 . 4 1 1 A 4 4 GLY N N 616 110.000 109.565 0.435 1 2 12 . 4 1 1 A 5 5 SER H H 617 8.467 8.479 -0.012 1 2 13 . 4 1 1 A 5 5 SER HA H 617 4.362 4.555 -0.193 1 2 16 . 4 1 1 A 5 5 SER N N 617 117.949 114.028 3.921 1 2 17 . 4 1 1 A 6 6 LEU H H 618 8.786 8.320 0.466 1 2 18 . 4 1 1 A 6 6 LEU HA H 618 3.944 4.127 -0.183 1 2 27 . 4 1 1 A 6 6 LEU N N 618 124.471 123.621 0.850 1 2 28 . 4 1 1 A 7 7 GLU H H 619 8.702 8.540 0.162 1 2 29 . 4 1 1 A 7 7 GLU HA H 619 3.839 3.913 -0.074 1 2 33 . 4 1 1 A 7 7 GLU N N 619 118.153 119.340 -1.187 1 2 34 . 4 1 1 A 8 8 ALA H H 620 7.933 8.199 -0.266 1 2 35 . 4 1 1 A 8 8 ALA HA H 620 4.131 4.111 0.020 1 2 39 . 4 1 1 A 8 8 ALA N N 620 123.248 121.489 1.759 1 2 40 . 4 1 1 A 9 9 ARG H H 621 8.371 7.612 0.759 1 2 41 . 4 1 1 A 9 9 ARG HA H 621 4.047 4.131 -0.084 1 2 49 . 4 1 1 A 9 9 ARG N N 621 120.395 119.282 1.113 1 2 51 . 4 1 1 A 10 10 MET H H 622 8.967 8.318 0.649 1 2 52 . 4 1 1 A 10 10 MET HA H 622 3.954 4.478 -0.524 1 2 56 . 4 1 1 A 10 10 MET N N 622 118.764 117.886 0.878 1 2 57 . 4 1 1 A 11 11 LYS H H 623 7.750 8.117 -0.367 1 2 58 . 4 1 1 A 11 11 LYS HA H 623 4.009 4.163 -0.154 1 2 61 . 4 1 1 A 11 11 LYS N N 623 120.802 121.412 -0.610 1 2 62 . 4 1 1 A 12 12 GLN H H 624 7.812 8.460 -0.648 1 2 63 . 4 1 1 A 12 12 GLN HA H 624 4.113 4.193 -0.080 1 2 70 . 4 1 1 A 12 12 GLN N N 624 117.541 118.379 -0.838 1 2 72 . 4 1 1 A 13 13 PHE H H 625 8.268 8.106 0.162 1 2 73 . 4 1 1 A 13 13 PHE HA H 625 3.813 4.193 -0.380 1 2 81 . 4 1 1 A 13 13 PHE N N 625 120.395 123.196 -2.801 1 2 82 . 4 1 1 A 14 14 LYS H H 626 8.510 8.073 0.437 1 2 83 . 4 1 1 A 14 14 LYS HA H 626 3.637 3.904 -0.267 1 2 89 . 4 1 1 A 14 14 LYS N N 626 120.395 119.027 1.368 1 2 90 . 4 1 1 A 15 15 ASP H H 627 8.594 8.118 0.476 1 2 91 . 4 1 1 A 15 15 ASP HA H 627 4.299 4.332 -0.033 1 2 94 . 4 1 1 A 15 15 ASP N N 627 120.851 119.536 1.315 1 2 95 . 4 1 1 A 16 16 MET H H 628 7.744 7.722 0.022 1 2 96 . 4 1 1 A 16 16 MET HA H 628 3.651 4.081 -0.430 1 2 104 . 4 1 1 A 16 16 MET N N 628 121.210 118.683 2.527 1 2 105 . 4 1 1 A 17 17 LEU H H 629 7.527 7.693 -0.166 1 2 106 . 4 1 1 A 17 17 LEU HA H 629 3.334 3.653 -0.319 1 2 115 . 4 1 1 A 17 17 LEU N N 629 118.153 118.879 -0.726 1 2 116 . 4 1 1 A 18 18 LEU H H 630 6.955 7.780 -0.825 1 2 117 . 4 1 1 A 18 18 LEU HA H 630 4.358 4.331 0.027 1 2 126 . 4 1 1 A 18 18 LEU N N 630 117.083 119.722 -2.639 1 2 127 . 4 1 1 A 19 19 GLU H H 631 8.530 8.238 0.292 1 2 128 . 4 1 1 A 19 19 GLU HA H 631 3.868 3.933 -0.065 1 2 133 . 4 1 1 A 19 19 GLU N N 631 121.414 119.231 2.183 1 2 134 . 4 1 1 A 20 20 ARG H H 632 8.374 7.408 0.966 1 2 135 . 4 1 1 A 20 20 ARG HA H 632 4.278 4.324 -0.046 1 2 142 . 4 1 1 A 20 20 ARG N N 632 113.465 116.761 -3.296 1 2 144 . 4 1 1 A 21 21 GLY H H 633 7.675 7.598 0.077 1 2 145 . 4 1 1 A 21 21 GLY HA2 H 633 3.837 3.897 -0.060 1 2 146 . 4 1 1 A 21 21 GLY N N 633 107.554 107.908 -0.354 1 2 147 . 4 1 1 A 22 22 VAL H H 634 8.096 7.926 0.170 1 2 148 . 4 1 1 A 22 22 VAL HA H 634 3.806 4.459 -0.653 1 2 156 . 4 1 1 A 22 22 VAL N N 634 121.414 119.364 2.050 1 2 157 . 4 1 1 A 23 23 SER H H 635 9.014 8.191 0.823 1 2 158 . 4 1 1 A 23 23 SER HA H 635 4.494 3.954 0.540 1 2 161 . 4 1 1 A 23 23 SER N N 635 126.509 119.555 6.954 1 2 162 . 4 1 1 A 24 24 ALA H H 636 8.919 8.313 0.606 1 2 163 . 4 1 1 A 24 24 ALA HA H 636 4.000 4.244 -0.244 1 2 167 . 4 1 1 A 24 24 ALA N N 636 126.713 130.320 -3.607 1 2 168 . 4 1 1 A 25 25 PHE H H 637 8.120 6.841 1.279 1 2 169 . 4 1 1 A 25 25 PHE HA H 637 4.734 4.830 -0.096 1 2 176 . 4 1 1 A 25 25 PHE N N 637 117.541 114.952 2.589 1 2 177 . 4 1 1 A 26 26 SER H H 638 7.795 7.456 0.339 1 2 178 . 4 1 1 A 26 26 SER HA H 638 4.829 5.147 -0.318 1 2 181 . 4 1 1 A 26 26 SER N N 638 117.133 115.761 1.372 1 2 182 . 4 1 1 A 27 27 THR H H 639 8.880 8.436 0.444 1 2 183 . 4 1 1 A 27 27 THR HA H 639 4.935 4.754 0.181 1 2 188 . 4 1 1 A 27 27 THR N N 639 111.426 115.855 -4.429 1 2 189 . 4 1 1 A 28 28 TRP H H 640 9.317 9.268 0.049 1 2 190 . 4 1 1 A 28 28 TRP HA H 640 3.558 3.963 -0.405 1 2 197 . 4 1 1 A 28 28 TRP N N 640 123.452 130.123 -6.671 1 2 199 . 4 1 1 A 29 29 GLU H H 641 8.823 7.694 1.129 1 2 200 . 4 1 1 A 29 29 GLU HA H 641 3.576 4.059 -0.483 1 2 203 . 4 1 1 A 29 29 GLU N N 641 113.668 119.217 -5.549 1 2 204 . 4 1 1 A 30 30 LYS H H 642 7.661 7.318 0.343 1 2 205 . 4 1 1 A 30 30 LYS HA H 642 4.125 4.041 0.084 1 2 211 . 4 1 1 A 30 30 LYS N N 642 118.560 119.516 -0.956 1 2 212 . 4 1 1 A 31 31 GLU H H 643 7.735 7.755 -0.020 1 2 213 . 4 1 1 A 31 31 GLU HA H 643 4.049 3.822 0.227 1 2 218 . 4 1 1 A 31 31 GLU N N 643 115.503 119.859 -4.356 1 2 219 . 4 1 1 A 32 32 LEU H H 644 7.210 7.354 -0.144 1 2 220 . 4 1 1 A 32 32 LEU HA H 644 3.144 3.310 -0.166 1 2 230 . 4 1 1 A 32 32 LEU N N 644 121.210 122.262 -1.052 1 2 231 . 4 1 1 A 33 33 HIS H H 645 8.465 7.978 0.487 1 2 232 . 4 1 1 A 33 33 HIS HA H 645 4.011 4.235 -0.224 1 2 236 . 4 1 1 A 33 33 HIS N N 645 114.280 116.722 -2.442 1 2 237 . 4 1 1 A 34 34 LYS H H 646 7.426 6.851 0.575 1 2 238 . 4 1 1 A 34 34 LYS HA H 646 3.808 3.740 0.068 1 2 244 . 4 1 1 A 34 34 LYS N N 646 117.541 121.091 -3.550 1 2 245 . 4 1 1 A 35 35 ILE H H 647 7.152 7.538 -0.386 1 2 246 . 4 1 1 A 35 35 ILE HA H 647 4.159 4.095 0.064 1 2 254 . 4 1 1 A 35 35 ILE N N 647 132.013 114.492 17.521 1 2 255 . 4 1 1 A 36 36 VAL H H 648 6.893 8.046 -1.153 1 2 256 . 4 1 1 A 36 36 VAL HA H 648 2.232 3.639 -1.407 1 2 264 . 4 1 1 A 36 36 VAL N N 648 118.886 119.993 -1.107 1 2 265 . 4 1 1 A 37 37 PHE H H 649 7.244 7.750 -0.506 1 2 266 . 4 1 1 A 37 37 PHE HA H 649 4.629 4.375 0.254 1 2 271 . 4 1 1 A 37 37 PHE N N 649 115.707 120.331 -4.624 1 2 272 . 4 1 1 A 38 38 ASP H H 650 7.523 7.830 -0.307 1 2 273 . 4 1 1 A 38 38 ASP HA H 650 4.699 4.961 -0.262 1 2 276 . 4 1 1 A 38 38 ASP N N 650 127.325 120.469 6.856 1 2 277 . 4 1 1 A 39 39 PRO HA H 651 4.268 4.601 -0.333 1 2 283 . 4 1 1 A 40 40 ARG H H 652 9.450 8.572 0.878 1 2 284 . 4 1 1 A 40 40 ARG HA H 652 3.979 4.268 -0.289 1 2 292 . 4 1 1 A 40 40 ARG N N 652 118.153 117.836 0.317 1 2 294 . 4 1 1 A 41 41 TYR H H 653 8.314 7.904 0.410 1 2 295 . 4 1 1 A 41 41 TYR HA H 653 4.158 4.459 -0.301 1 2 300 . 4 1 1 A 41 41 TYR N N 653 121.006 122.070 -1.064 1 2 301 . 4 1 1 A 42 42 LEU H H 654 6.988 7.851 -0.863 1 2 302 . 4 1 1 A 42 42 LEU HA H 654 4.092 4.418 -0.326 1 2 311 . 4 1 1 A 42 42 LEU N N 654 111.630 118.914 -7.284 1 2 312 . 4 1 1 A 43 43 LEU H H 655 7.483 7.462 0.021 1 2 313 . 4 1 1 A 43 43 LEU HA H 655 4.044 4.179 -0.135 1 2 323 . 4 1 1 A 43 43 LEU N N 655 116.726 119.534 -2.808 1 2 324 . 4 1 1 A 44 44 LEU H H 656 6.517 7.223 -0.706 1 2 325 . 4 1 1 A 44 44 LEU HA H 656 4.569 4.178 0.391 1 2 335 . 4 1 1 A 44 44 LEU N N 656 114.076 117.975 -3.899 1 2 336 . 4 1 1 A 45 45 ASN H H 657 8.807 8.543 0.264 1 2 337 . 4 1 1 A 45 45 ASN HA H 657 4.677 5.040 -0.363 1 2 342 . 4 1 1 A 45 45 ASN N N 657 119.783 117.716 2.067 1 2 347 . 4 1 1 A 47 47 LYS H H 659 7.926 8.124 -0.198 1 2 348 . 4 1 1 A 47 47 LYS HA H 659 3.801 4.223 -0.422 1 2 353 . 4 1 1 A 47 47 LYS N N 659 118.599 116.936 1.663 1 2 354 . 4 1 1 A 48 48 GLU H H 660 7.923 8.256 -0.333 1 2 355 . 4 1 1 A 48 48 GLU HA H 660 3.777 4.077 -0.300 1 2 360 . 4 1 1 A 48 48 GLU N N 660 121.210 119.461 1.749 1 2 361 . 4 1 1 A 49 49 ARG H H 661 8.416 8.150 0.266 1 2 362 . 4 1 1 A 49 49 ARG HA H 661 3.778 4.147 -0.369 1 2 368 . 4 1 1 A 49 49 ARG N N 661 117.337 119.549 -2.212 1 2 370 . 4 1 1 A 50 50 LYS H H 662 6.760 7.766 -1.006 1 2 371 . 4 1 1 A 50 50 LYS HA H 662 3.431 3.931 -0.500 1 2 377 . 4 1 1 A 50 50 LYS N N 662 116.592 120.043 -3.451 1 2 378 . 4 1 1 A 51 51 GLN H H 663 7.503 7.954 -0.451 1 2 379 . 4 1 1 A 51 51 GLN HA H 663 4.010 4.099 -0.089 1 2 385 . 4 1 1 A 51 51 GLN N N 663 118.560 117.349 1.211 1 2 387 . 4 1 1 A 52 52 VAL H H 664 8.035 7.653 0.382 1 2 388 . 4 1 1 A 52 52 VAL HA H 664 3.653 3.703 -0.050 1 2 396 . 4 1 1 A 52 52 VAL N N 664 119.172 121.430 -2.258 1 2 397 . 4 1 1 A 53 53 PHE H H 665 8.740 8.396 0.344 1 2 398 . 4 1 1 A 53 53 PHE HA H 665 4.217 4.271 -0.054 1 2 403 . 4 1 1 A 53 53 PHE N N 665 122.433 120.742 1.691 1 2 404 . 4 1 1 A 54 54 ASP H H 666 9.001 8.652 0.349 1 2 405 . 4 1 1 A 54 54 ASP HA H 666 4.262 4.086 0.176 1 2 408 . 4 1 1 A 54 54 ASP N N 666 119.172 118.775 0.397 1 2 409 . 4 1 1 A 55 55 GLN H H 667 7.616 8.125 -0.509 1 2 410 . 4 1 1 A 55 55 GLN HA H 667 4.026 4.169 -0.143 1 2 416 . 4 1 1 A 55 55 GLN N N 667 119.769 117.731 2.038 1 2 418 . 4 1 1 A 56 56 TYR H H 668 8.520 8.175 0.345 1 2 419 . 4 1 1 A 56 56 TYR HA H 668 4.105 4.174 -0.069 1 2 426 . 4 1 1 A 56 56 TYR N N 668 123.860 123.500 0.360 1 2 427 . 4 1 1 A 57 57 VAL H H 669 8.517 8.126 0.391 1 2 428 . 4 1 1 A 57 57 VAL HA H 669 3.085 3.588 -0.503 1 2 436 . 4 1 1 A 57 57 VAL N N 669 118.153 118.592 -0.439 1 2 437 . 4 1 1 A 58 58 LYS H H 670 7.393 7.537 -0.144 1 2 438 . 4 1 1 A 58 58 LYS HA H 670 4.022 4.016 0.006 1 2 444 . 4 1 1 A 58 58 LYS N N 670 118.968 121.638 -2.670 1 2 445 . 4 1 1 A 59 59 THR H H 671 7.971 7.570 0.401 1 2 446 . 4 1 1 A 59 59 THR HA H 671 3.965 3.923 0.042 1 2 451 . 4 1 1 A 59 59 THR N N 671 113.668 114.133 -0.465 1 2 452 . 4 1 1 A 60 60 ARG H H 672 8.248 8.087 0.161 1 2 453 . 4 1 1 A 60 60 ARG HA H 672 3.886 3.768 0.118 1 2 461 . 4 1 1 A 60 60 ARG N N 672 122.229 120.295 1.934 1 2 463 . 4 1 1 A 61 61 ALA H H 673 7.940 7.591 0.349 1 2 464 . 4 1 1 A 61 61 ALA HA H 673 3.826 4.083 -0.257 1 2 468 . 4 1 1 A 61 61 ALA N N 673 121.414 120.601 0.813 1 2 469 . 4 1 1 A 62 62 GLU H H 674 7.610 7.833 -0.223 1 2 470 . 4 1 1 A 62 62 GLU HA H 674 4.034 4.044 -0.010 1 2 475 . 4 1 1 A 62 62 GLU N N 674 116.930 117.837 -0.907 1 2 476 . 4 1 1 A 63 63 GLU H H 675 7.844 7.568 0.276 1 2 477 . 4 1 1 A 63 63 GLU HA H 675 3.996 4.168 -0.172 1 2 481 . 4 1 1 A 63 63 GLU N N 675 119.783 119.615 0.168 1 2 482 . 4 1 1 A 64 64 GLU H H 676 8.262 8.744 -0.482 1 2 483 . 4 1 1 A 64 64 GLU HA H 676 4.026 4.129 -0.103 1 2 488 . 4 1 1 A 64 64 GLU N N 676 119.579 118.523 1.056 1 2 489 . 4 1 1 A 65 65 ARG H H 677 7.902 7.960 -0.058 1 2 490 . 4 1 1 A 65 65 ARG HA H 677 4.104 4.253 -0.149 1 2 496 . 4 1 1 A 65 65 ARG N N 677 118.968 120.572 -1.604 1 2 497 . 4 1 1 A 66 66 ARG H H 678 7.801 7.935 -0.134 1 2 498 . 4 1 1 A 66 66 ARG HA H 678 4.099 4.155 -0.056 1 2 503 . 4 1 1 A 66 66 ARG N N 678 119.783 117.861 1.922 1 2 504 . 4 1 1 A 67 67 GLU H H 679 8.097 7.815 0.282 1 2 505 . 4 1 1 A 67 67 GLU HA H 679 4.118 4.174 -0.056 1 2 509 . 4 1 1 A 67 67 GLU N N 679 120.395 118.488 1.907 1 2 510 . 4 1 1 A 68 68 LYS H H 680 8.060 7.692 0.368 1 2 511 . 4 1 1 A 68 68 LYS HA H 680 4.181 4.533 -0.352 1 2 515 . 4 1 1 A 68 68 LYS N N 680 121.210 114.154 7.056 1 2 516 . 4 1 1 A 69 69 LYS H H 681 8.129 7.691 0.438 1 2 517 . 4 1 1 A 69 69 LYS HA H 681 4.208 4.088 0.120 1 2 521 . 4 1 1 A 69 69 LYS N N 681 121.821 116.251 5.570 1 2 522 . 4 1 1 A 70 70 ASN H H 682 8.333 9.073 -0.740 1 2 523 . 4 1 1 A 70 70 ASN HA H 682 4.641 4.396 0.245 1 2 528 . 4 1 1 A 70 70 ASN N N 682 119.783 121.327 -1.544 1 2 1 . 5 1 1 A 2 2 ALA HA H 614 4.300 4.205 0.095 1 2 5 . 5 1 1 A 3 3 MET H H 615 8.561 8.854 -0.293 1 2 6 . 5 1 1 A 3 3 MET HA H 615 4.395 4.129 0.266 1 2 8 . 5 1 1 A 3 3 MET N N 615 120.395 118.276 2.119 1 2 9 . 5 1 1 A 4 4 GLY H H 616 8.499 7.685 0.814 1 2 10 . 5 1 1 A 4 4 GLY HA2 H 616 3.972 4.057 -0.085 1 2 11 . 5 1 1 A 4 4 GLY N N 616 110.000 107.077 2.923 1 2 12 . 5 1 1 A 5 5 SER H H 617 8.467 8.533 -0.066 1 2 13 . 5 1 1 A 5 5 SER HA H 617 4.362 4.580 -0.218 1 2 16 . 5 1 1 A 5 5 SER N N 617 117.949 120.687 -2.738 1 2 17 . 5 1 1 A 6 6 LEU H H 618 8.786 8.216 0.570 1 2 18 . 5 1 1 A 6 6 LEU HA H 618 3.944 4.095 -0.151 1 2 27 . 5 1 1 A 6 6 LEU N N 618 124.471 122.256 2.215 1 2 28 . 5 1 1 A 7 7 GLU H H 619 8.702 8.527 0.175 1 2 29 . 5 1 1 A 7 7 GLU HA H 619 3.839 3.898 -0.059 1 2 33 . 5 1 1 A 7 7 GLU N N 619 118.153 119.254 -1.101 1 2 34 . 5 1 1 A 8 8 ALA H H 620 7.933 8.192 -0.259 1 2 35 . 5 1 1 A 8 8 ALA HA H 620 4.131 4.104 0.027 1 2 39 . 5 1 1 A 8 8 ALA N N 620 123.248 121.746 1.502 1 2 40 . 5 1 1 A 9 9 ARG H H 621 8.371 7.740 0.631 1 2 41 . 5 1 1 A 9 9 ARG HA H 621 4.047 4.146 -0.099 1 2 49 . 5 1 1 A 9 9 ARG N N 621 120.395 119.062 1.333 1 2 51 . 5 1 1 A 10 10 MET H H 622 8.967 8.060 0.907 1 2 52 . 5 1 1 A 10 10 MET HA H 622 3.954 4.419 -0.465 1 2 56 . 5 1 1 A 10 10 MET N N 622 118.764 117.814 0.950 1 2 57 . 5 1 1 A 11 11 LYS H H 623 7.750 8.043 -0.293 1 2 58 . 5 1 1 A 11 11 LYS HA H 623 4.009 4.192 -0.183 1 2 61 . 5 1 1 A 11 11 LYS N N 623 120.802 121.220 -0.418 1 2 62 . 5 1 1 A 12 12 GLN H H 624 7.812 8.452 -0.640 1 2 63 . 5 1 1 A 12 12 GLN HA H 624 4.113 4.049 0.064 1 2 70 . 5 1 1 A 12 12 GLN N N 624 117.541 118.579 -1.038 1 2 72 . 5 1 1 A 13 13 PHE H H 625 8.268 8.082 0.186 1 2 73 . 5 1 1 A 13 13 PHE HA H 625 3.813 4.176 -0.363 1 2 81 . 5 1 1 A 13 13 PHE N N 625 120.395 122.764 -2.369 1 2 82 . 5 1 1 A 14 14 LYS H H 626 8.510 8.128 0.382 1 2 83 . 5 1 1 A 14 14 LYS HA H 626 3.637 3.956 -0.319 1 2 89 . 5 1 1 A 14 14 LYS N N 626 120.395 119.209 1.186 1 2 90 . 5 1 1 A 15 15 ASP H H 627 8.594 8.066 0.528 1 2 91 . 5 1 1 A 15 15 ASP HA H 627 4.299 4.311 -0.012 1 2 94 . 5 1 1 A 15 15 ASP N N 627 120.851 119.159 1.692 1 2 95 . 5 1 1 A 16 16 MET H H 628 7.744 7.849 -0.105 1 2 96 . 5 1 1 A 16 16 MET HA H 628 3.651 4.023 -0.372 1 2 104 . 5 1 1 A 16 16 MET N N 628 121.210 117.736 3.474 1 2 105 . 5 1 1 A 17 17 LEU H H 629 7.527 7.871 -0.344 1 2 106 . 5 1 1 A 17 17 LEU HA H 629 3.334 3.797 -0.463 1 2 115 . 5 1 1 A 17 17 LEU N N 629 118.153 120.419 -2.266 1 2 116 . 5 1 1 A 18 18 LEU H H 630 6.955 7.406 -0.451 1 2 117 . 5 1 1 A 18 18 LEU HA H 630 4.358 4.377 -0.019 1 2 126 . 5 1 1 A 18 18 LEU N N 630 117.083 119.755 -2.672 1 2 127 . 5 1 1 A 19 19 GLU H H 631 8.530 7.903 0.627 1 2 128 . 5 1 1 A 19 19 GLU HA H 631 3.868 4.279 -0.411 1 2 133 . 5 1 1 A 19 19 GLU N N 631 121.414 119.375 2.039 1 2 134 . 5 1 1 A 20 20 ARG H H 632 8.374 7.766 0.608 1 2 135 . 5 1 1 A 20 20 ARG HA H 632 4.278 4.268 0.010 1 2 142 . 5 1 1 A 20 20 ARG N N 632 113.465 117.072 -3.607 1 2 144 . 5 1 1 A 21 21 GLY H H 633 7.675 7.863 -0.188 1 2 145 . 5 1 1 A 21 21 GLY HA2 H 633 3.837 3.943 -0.106 1 2 146 . 5 1 1 A 21 21 GLY N N 633 107.554 108.155 -0.601 1 2 147 . 5 1 1 A 22 22 VAL H H 634 8.096 8.204 -0.108 1 2 148 . 5 1 1 A 22 22 VAL HA H 634 3.806 4.303 -0.497 1 2 156 . 5 1 1 A 22 22 VAL N N 634 121.414 119.569 1.845 1 2 157 . 5 1 1 A 23 23 SER H H 635 9.014 8.425 0.589 1 2 158 . 5 1 1 A 23 23 SER HA H 635 4.494 3.922 0.572 1 2 161 . 5 1 1 A 23 23 SER N N 635 126.509 121.453 5.056 1 2 162 . 5 1 1 A 24 24 ALA H H 636 8.919 8.308 0.611 1 2 163 . 5 1 1 A 24 24 ALA HA H 636 4.000 3.755 0.245 1 2 167 . 5 1 1 A 24 24 ALA N N 636 126.713 130.913 -4.200 1 2 168 . 5 1 1 A 25 25 PHE H H 637 8.120 6.785 1.335 1 2 169 . 5 1 1 A 25 25 PHE HA H 637 4.734 4.824 -0.090 1 2 176 . 5 1 1 A 25 25 PHE N N 637 117.541 113.110 4.431 1 2 177 . 5 1 1 A 26 26 SER H H 638 7.795 8.302 -0.507 1 2 178 . 5 1 1 A 26 26 SER HA H 638 4.829 5.060 -0.231 1 2 181 . 5 1 1 A 26 26 SER N N 638 117.133 116.265 0.868 1 2 182 . 5 1 1 A 27 27 THR H H 639 8.880 8.447 0.433 1 2 183 . 5 1 1 A 27 27 THR HA H 639 4.935 4.703 0.232 1 2 188 . 5 1 1 A 27 27 THR N N 639 111.426 116.065 -4.639 1 2 189 . 5 1 1 A 28 28 TRP H H 640 9.317 9.160 0.157 1 2 190 . 5 1 1 A 28 28 TRP HA H 640 3.558 4.497 -0.939 1 2 197 . 5 1 1 A 28 28 TRP N N 640 123.452 130.219 -6.767 1 2 199 . 5 1 1 A 29 29 GLU H H 641 8.823 7.661 1.162 1 2 200 . 5 1 1 A 29 29 GLU HA H 641 3.576 4.045 -0.469 1 2 203 . 5 1 1 A 29 29 GLU N N 641 113.668 119.392 -5.724 1 2 204 . 5 1 1 A 30 30 LYS H H 642 7.661 7.429 0.232 1 2 205 . 5 1 1 A 30 30 LYS HA H 642 4.125 4.150 -0.025 1 2 211 . 5 1 1 A 30 30 LYS N N 642 118.560 119.700 -1.140 1 2 212 . 5 1 1 A 31 31 GLU H H 643 7.735 7.703 0.032 1 2 213 . 5 1 1 A 31 31 GLU HA H 643 4.049 3.838 0.211 1 2 218 . 5 1 1 A 31 31 GLU N N 643 115.503 120.024 -4.521 1 2 219 . 5 1 1 A 32 32 LEU H H 644 7.210 7.372 -0.162 1 2 220 . 5 1 1 A 32 32 LEU HA H 644 3.144 3.280 -0.136 1 2 230 . 5 1 1 A 32 32 LEU N N 644 121.210 122.242 -1.032 1 2 231 . 5 1 1 A 33 33 HIS H H 645 8.465 7.842 0.623 1 2 232 . 5 1 1 A 33 33 HIS HA H 645 4.011 3.993 0.018 1 2 236 . 5 1 1 A 33 33 HIS N N 645 114.280 116.693 -2.413 1 2 237 . 5 1 1 A 34 34 LYS H H 646 7.426 6.972 0.454 1 2 238 . 5 1 1 A 34 34 LYS HA H 646 3.808 3.961 -0.153 1 2 244 . 5 1 1 A 34 34 LYS N N 646 117.541 121.141 -3.600 1 2 245 . 5 1 1 A 35 35 ILE H H 647 7.152 7.318 -0.166 1 2 246 . 5 1 1 A 35 35 ILE HA H 647 4.159 4.148 0.011 1 2 254 . 5 1 1 A 35 35 ILE N N 647 132.013 113.677 18.336 1 2 255 . 5 1 1 A 36 36 VAL H H 648 6.893 7.956 -1.063 1 2 256 . 5 1 1 A 36 36 VAL HA H 648 2.232 3.184 -0.952 1 2 264 . 5 1 1 A 36 36 VAL N N 648 118.886 121.132 -2.246 1 2 265 . 5 1 1 A 37 37 PHE H H 649 7.244 7.672 -0.428 1 2 266 . 5 1 1 A 37 37 PHE HA H 649 4.629 4.353 0.276 1 2 271 . 5 1 1 A 37 37 PHE N N 649 115.707 118.853 -3.146 1 2 272 . 5 1 1 A 38 38 ASP H H 650 7.523 7.486 0.037 1 2 273 . 5 1 1 A 38 38 ASP HA H 650 4.699 4.976 -0.277 1 2 276 . 5 1 1 A 38 38 ASP N N 650 127.325 119.983 7.342 1 2 277 . 5 1 1 A 39 39 PRO HA H 651 4.268 4.541 -0.273 1 2 283 . 5 1 1 A 40 40 ARG H H 652 9.450 8.890 0.560 1 2 284 . 5 1 1 A 40 40 ARG HA H 652 3.979 4.250 -0.271 1 2 292 . 5 1 1 A 40 40 ARG N N 652 118.153 116.963 1.190 1 2 294 . 5 1 1 A 41 41 TYR H H 653 8.314 7.832 0.482 1 2 295 . 5 1 1 A 41 41 TYR HA H 653 4.158 4.053 0.105 1 2 300 . 5 1 1 A 41 41 TYR N N 653 121.006 121.189 -0.183 1 2 301 . 5 1 1 A 42 42 LEU H H 654 6.988 7.641 -0.653 1 2 302 . 5 1 1 A 42 42 LEU HA H 654 4.092 4.459 -0.367 1 2 311 . 5 1 1 A 42 42 LEU N N 654 111.630 119.024 -7.394 1 2 312 . 5 1 1 A 43 43 LEU H H 655 7.483 8.036 -0.553 1 2 313 . 5 1 1 A 43 43 LEU HA H 655 4.044 4.201 -0.157 1 2 323 . 5 1 1 A 43 43 LEU N N 655 116.726 119.669 -2.943 1 2 324 . 5 1 1 A 44 44 LEU H H 656 6.517 7.718 -1.201 1 2 325 . 5 1 1 A 44 44 LEU HA H 656 4.569 4.199 0.370 1 2 335 . 5 1 1 A 44 44 LEU N N 656 114.076 119.197 -5.121 1 2 336 . 5 1 1 A 45 45 ASN H H 657 8.807 8.733 0.074 1 2 337 . 5 1 1 A 45 45 ASN HA H 657 4.677 5.023 -0.346 1 2 342 . 5 1 1 A 45 45 ASN N N 657 119.783 118.984 0.799 1 2 347 . 5 1 1 A 47 47 LYS H H 659 7.926 8.095 -0.169 1 2 348 . 5 1 1 A 47 47 LYS HA H 659 3.801 4.194 -0.393 1 2 353 . 5 1 1 A 47 47 LYS N N 659 118.599 116.835 1.764 1 2 354 . 5 1 1 A 48 48 GLU H H 660 7.923 8.233 -0.310 1 2 355 . 5 1 1 A 48 48 GLU HA H 660 3.777 4.012 -0.235 1 2 360 . 5 1 1 A 48 48 GLU N N 660 121.210 118.979 2.231 1 2 361 . 5 1 1 A 49 49 ARG H H 661 8.416 7.836 0.580 1 2 362 . 5 1 1 A 49 49 ARG HA H 661 3.778 3.918 -0.140 1 2 368 . 5 1 1 A 49 49 ARG N N 661 117.337 119.309 -1.972 1 2 370 . 5 1 1 A 50 50 LYS H H 662 6.760 7.655 -0.895 1 2 371 . 5 1 1 A 50 50 LYS HA H 662 3.431 3.888 -0.457 1 2 377 . 5 1 1 A 50 50 LYS N N 662 116.592 119.332 -2.740 1 2 378 . 5 1 1 A 51 51 GLN H H 663 7.503 7.775 -0.272 1 2 379 . 5 1 1 A 51 51 GLN HA H 663 4.010 4.123 -0.113 1 2 385 . 5 1 1 A 51 51 GLN N N 663 118.560 117.908 0.652 1 2 387 . 5 1 1 A 52 52 VAL H H 664 8.035 7.789 0.246 1 2 388 . 5 1 1 A 52 52 VAL HA H 664 3.653 3.691 -0.038 1 2 396 . 5 1 1 A 52 52 VAL N N 664 119.172 121.640 -2.468 1 2 397 . 5 1 1 A 53 53 PHE H H 665 8.740 8.123 0.617 1 2 398 . 5 1 1 A 53 53 PHE HA H 665 4.217 4.412 -0.195 1 2 403 . 5 1 1 A 53 53 PHE N N 665 122.433 120.797 1.636 1 2 404 . 5 1 1 A 54 54 ASP H H 666 9.001 8.163 0.838 1 2 405 . 5 1 1 A 54 54 ASP HA H 666 4.262 3.939 0.323 1 2 408 . 5 1 1 A 54 54 ASP N N 666 119.172 119.240 -0.068 1 2 409 . 5 1 1 A 55 55 GLN H H 667 7.616 7.805 -0.189 1 2 410 . 5 1 1 A 55 55 GLN HA H 667 4.026 4.110 -0.084 1 2 416 . 5 1 1 A 55 55 GLN N N 667 119.769 117.966 1.803 1 2 418 . 5 1 1 A 56 56 TYR H H 668 8.520 7.929 0.591 1 2 419 . 5 1 1 A 56 56 TYR HA H 668 4.105 4.176 -0.071 1 2 426 . 5 1 1 A 56 56 TYR N N 668 123.860 122.833 1.027 1 2 427 . 5 1 1 A 57 57 VAL H H 669 8.517 7.910 0.607 1 2 428 . 5 1 1 A 57 57 VAL HA H 669 3.085 3.392 -0.307 1 2 436 . 5 1 1 A 57 57 VAL N N 669 118.153 119.054 -0.901 1 2 437 . 5 1 1 A 58 58 LYS H H 670 7.393 7.627 -0.234 1 2 438 . 5 1 1 A 58 58 LYS HA H 670 4.022 4.000 0.022 1 2 444 . 5 1 1 A 58 58 LYS N N 670 118.968 121.156 -2.188 1 2 445 . 5 1 1 A 59 59 THR H H 671 7.971 7.693 0.278 1 2 446 . 5 1 1 A 59 59 THR HA H 671 3.965 3.891 0.074 1 2 451 . 5 1 1 A 59 59 THR N N 671 113.668 114.174 -0.506 1 2 452 . 5 1 1 A 60 60 ARG H H 672 8.248 7.861 0.387 1 2 453 . 5 1 1 A 60 60 ARG HA H 672 3.886 3.920 -0.034 1 2 461 . 5 1 1 A 60 60 ARG N N 672 122.229 120.817 1.412 1 2 463 . 5 1 1 A 61 61 ALA H H 673 7.940 7.719 0.221 1 2 464 . 5 1 1 A 61 61 ALA HA H 673 3.826 4.164 -0.338 1 2 468 . 5 1 1 A 61 61 ALA N N 673 121.414 120.492 0.922 1 2 469 . 5 1 1 A 62 62 GLU H H 674 7.610 7.898 -0.288 1 2 470 . 5 1 1 A 62 62 GLU HA H 674 4.034 4.022 0.012 1 2 475 . 5 1 1 A 62 62 GLU N N 674 116.930 118.009 -1.079 1 2 476 . 5 1 1 A 63 63 GLU H H 675 7.844 7.762 0.082 1 2 477 . 5 1 1 A 63 63 GLU HA H 675 3.996 4.095 -0.099 1 2 481 . 5 1 1 A 63 63 GLU N N 675 119.783 119.958 -0.175 1 2 482 . 5 1 1 A 64 64 GLU H H 676 8.262 8.587 -0.325 1 2 483 . 5 1 1 A 64 64 GLU HA H 676 4.026 4.142 -0.116 1 2 488 . 5 1 1 A 64 64 GLU N N 676 119.579 120.409 -0.830 1 2 489 . 5 1 1 A 65 65 ARG H H 677 7.902 8.420 -0.518 1 2 490 . 5 1 1 A 65 65 ARG HA H 677 4.104 4.043 0.061 1 2 496 . 5 1 1 A 65 65 ARG N N 677 118.968 119.991 -1.023 1 2 497 . 5 1 1 A 66 66 ARG H H 678 7.801 7.984 -0.183 1 2 498 . 5 1 1 A 66 66 ARG HA H 678 4.099 4.041 0.058 1 2 503 . 5 1 1 A 66 66 ARG N N 678 119.783 118.112 1.671 1 2 504 . 5 1 1 A 67 67 GLU H H 679 8.097 7.606 0.491 1 2 505 . 5 1 1 A 67 67 GLU HA H 679 4.118 4.362 -0.244 1 2 509 . 5 1 1 A 67 67 GLU N N 679 120.395 117.699 2.696 1 2 510 . 5 1 1 A 68 68 LYS H H 680 8.060 8.228 -0.168 1 2 511 . 5 1 1 A 68 68 LYS HA H 680 4.181 4.530 -0.349 1 2 515 . 5 1 1 A 68 68 LYS N N 680 121.210 119.572 1.638 1 2 516 . 5 1 1 A 69 69 LYS H H 681 8.129 8.183 -0.054 1 2 517 . 5 1 1 A 69 69 LYS HA H 681 4.208 3.916 0.292 1 2 521 . 5 1 1 A 69 69 LYS N N 681 121.821 124.434 -2.613 1 2 522 . 5 1 1 A 70 70 ASN H H 682 8.333 7.785 0.548 1 2 523 . 5 1 1 A 70 70 ASN HA H 682 4.641 4.862 -0.221 1 2 528 . 5 1 1 A 70 70 ASN N N 682 119.783 114.756 5.027 1 2 1 . 6 1 1 A 2 2 ALA HA H 614 4.300 3.883 0.417 1 2 5 . 6 1 1 A 3 3 MET H H 615 8.561 7.728 0.833 1 2 6 . 6 1 1 A 3 3 MET HA H 615 4.395 5.054 -0.659 1 2 8 . 6 1 1 A 3 3 MET N N 615 120.395 116.410 3.985 1 2 9 . 6 1 1 A 4 4 GLY H H 616 8.499 8.822 -0.323 1 2 10 . 6 1 1 A 4 4 GLY HA2 H 616 3.972 4.224 -0.252 1 2 11 . 6 1 1 A 4 4 GLY N N 616 110.000 112.854 -2.854 1 2 12 . 6 1 1 A 5 5 SER H H 617 8.467 8.895 -0.428 1 2 13 . 6 1 1 A 5 5 SER HA H 617 4.362 4.580 -0.218 1 2 16 . 6 1 1 A 5 5 SER N N 617 117.949 115.204 2.745 1 2 17 . 6 1 1 A 6 6 LEU H H 618 8.786 8.112 0.674 1 2 18 . 6 1 1 A 6 6 LEU HA H 618 3.944 4.201 -0.257 1 2 27 . 6 1 1 A 6 6 LEU N N 618 124.471 121.579 2.892 1 2 28 . 6 1 1 A 7 7 GLU H H 619 8.702 8.324 0.378 1 2 29 . 6 1 1 A 7 7 GLU HA H 619 3.839 4.075 -0.236 1 2 33 . 6 1 1 A 7 7 GLU N N 619 118.153 117.065 1.088 1 2 34 . 6 1 1 A 8 8 ALA H H 620 7.933 8.301 -0.368 1 2 35 . 6 1 1 A 8 8 ALA HA H 620 4.131 4.095 0.036 1 2 39 . 6 1 1 A 8 8 ALA N N 620 123.248 122.212 1.036 1 2 40 . 6 1 1 A 9 9 ARG H H 621 8.371 7.978 0.393 1 2 41 . 6 1 1 A 9 9 ARG HA H 621 4.047 4.136 -0.089 1 2 49 . 6 1 1 A 9 9 ARG N N 621 120.395 119.185 1.210 1 2 51 . 6 1 1 A 10 10 MET H H 622 8.967 8.133 0.834 1 2 52 . 6 1 1 A 10 10 MET HA H 622 3.954 4.397 -0.443 1 2 56 . 6 1 1 A 10 10 MET N N 622 118.764 118.050 0.714 1 2 57 . 6 1 1 A 11 11 LYS H H 623 7.750 7.809 -0.059 1 2 58 . 6 1 1 A 11 11 LYS HA H 623 4.009 4.174 -0.165 1 2 61 . 6 1 1 A 11 11 LYS N N 623 120.802 120.852 -0.050 1 2 62 . 6 1 1 A 12 12 GLN H H 624 7.812 8.342 -0.530 1 2 63 . 6 1 1 A 12 12 GLN HA H 624 4.113 4.184 -0.071 1 2 70 . 6 1 1 A 12 12 GLN N N 624 117.541 118.260 -0.719 1 2 72 . 6 1 1 A 13 13 PHE H H 625 8.268 8.085 0.183 1 2 73 . 6 1 1 A 13 13 PHE HA H 625 3.813 4.158 -0.345 1 2 81 . 6 1 1 A 13 13 PHE N N 625 120.395 122.853 -2.458 1 2 82 . 6 1 1 A 14 14 LYS H H 626 8.510 8.211 0.299 1 2 83 . 6 1 1 A 14 14 LYS HA H 626 3.637 3.959 -0.322 1 2 89 . 6 1 1 A 14 14 LYS N N 626 120.395 119.255 1.140 1 2 90 . 6 1 1 A 15 15 ASP H H 627 8.594 8.229 0.365 1 2 91 . 6 1 1 A 15 15 ASP HA H 627 4.299 4.368 -0.069 1 2 94 . 6 1 1 A 15 15 ASP N N 627 120.851 119.787 1.064 1 2 95 . 6 1 1 A 16 16 MET H H 628 7.744 7.752 -0.008 1 2 96 . 6 1 1 A 16 16 MET HA H 628 3.651 4.095 -0.444 1 2 104 . 6 1 1 A 16 16 MET N N 628 121.210 118.731 2.479 1 2 105 . 6 1 1 A 17 17 LEU H H 629 7.527 7.937 -0.410 1 2 106 . 6 1 1 A 17 17 LEU HA H 629 3.334 3.822 -0.488 1 2 115 . 6 1 1 A 17 17 LEU N N 629 118.153 118.384 -0.231 1 2 116 . 6 1 1 A 18 18 LEU H H 630 6.955 7.722 -0.767 1 2 117 . 6 1 1 A 18 18 LEU HA H 630 4.358 4.442 -0.084 1 2 126 . 6 1 1 A 18 18 LEU N N 630 117.083 119.917 -2.834 1 2 127 . 6 1 1 A 19 19 GLU H H 631 8.530 7.951 0.579 1 2 128 . 6 1 1 A 19 19 GLU HA H 631 3.868 4.040 -0.172 1 2 133 . 6 1 1 A 19 19 GLU N N 631 121.414 118.680 2.734 1 2 134 . 6 1 1 A 20 20 ARG H H 632 8.374 7.539 0.835 1 2 135 . 6 1 1 A 20 20 ARG HA H 632 4.278 4.359 -0.081 1 2 142 . 6 1 1 A 20 20 ARG N N 632 113.465 116.768 -3.303 1 2 144 . 6 1 1 A 21 21 GLY H H 633 7.675 7.875 -0.200 1 2 145 . 6 1 1 A 21 21 GLY HA2 H 633 3.837 3.915 -0.078 1 2 146 . 6 1 1 A 21 21 GLY N N 633 107.554 108.584 -1.030 1 2 147 . 6 1 1 A 22 22 VAL H H 634 8.096 8.028 0.068 1 2 148 . 6 1 1 A 22 22 VAL HA H 634 3.806 4.566 -0.760 1 2 156 . 6 1 1 A 22 22 VAL N N 634 121.414 119.517 1.897 1 2 157 . 6 1 1 A 23 23 SER H H 635 9.014 8.451 0.563 1 2 158 . 6 1 1 A 23 23 SER HA H 635 4.494 3.968 0.526 1 2 161 . 6 1 1 A 23 23 SER N N 635 126.509 121.696 4.813 1 2 162 . 6 1 1 A 24 24 ALA H H 636 8.919 8.215 0.704 1 2 163 . 6 1 1 A 24 24 ALA HA H 636 4.000 3.841 0.159 1 2 167 . 6 1 1 A 24 24 ALA N N 636 126.713 130.708 -3.995 1 2 168 . 6 1 1 A 25 25 PHE H H 637 8.120 6.619 1.501 1 2 169 . 6 1 1 A 25 25 PHE HA H 637 4.734 4.831 -0.097 1 2 176 . 6 1 1 A 25 25 PHE N N 637 117.541 111.507 6.034 1 2 177 . 6 1 1 A 26 26 SER H H 638 7.795 8.431 -0.636 1 2 178 . 6 1 1 A 26 26 SER HA H 638 4.829 5.192 -0.363 1 2 181 . 6 1 1 A 26 26 SER N N 638 117.133 113.116 4.017 1 2 182 . 6 1 1 A 27 27 THR H H 639 8.880 8.478 0.402 1 2 183 . 6 1 1 A 27 27 THR HA H 639 4.935 4.935 0.000 1 2 188 . 6 1 1 A 27 27 THR N N 639 111.426 114.269 -2.843 1 2 189 . 6 1 1 A 28 28 TRP H H 640 9.317 9.349 -0.032 1 2 190 . 6 1 1 A 28 28 TRP HA H 640 3.558 4.011 -0.453 1 2 197 . 6 1 1 A 28 28 TRP N N 640 123.452 130.001 -6.549 1 2 199 . 6 1 1 A 29 29 GLU H H 641 8.823 7.908 0.915 1 2 200 . 6 1 1 A 29 29 GLU HA H 641 3.576 3.924 -0.348 1 2 203 . 6 1 1 A 29 29 GLU N N 641 113.668 117.732 -4.064 1 2 204 . 6 1 1 A 30 30 LYS H H 642 7.661 7.422 0.239 1 2 205 . 6 1 1 A 30 30 LYS HA H 642 4.125 4.126 -0.001 1 2 211 . 6 1 1 A 30 30 LYS N N 642 118.560 120.191 -1.631 1 2 212 . 6 1 1 A 31 31 GLU H H 643 7.735 7.678 0.057 1 2 213 . 6 1 1 A 31 31 GLU HA H 643 4.049 3.867 0.182 1 2 218 . 6 1 1 A 31 31 GLU N N 643 115.503 119.828 -4.325 1 2 219 . 6 1 1 A 32 32 LEU H H 644 7.210 7.341 -0.131 1 2 220 . 6 1 1 A 32 32 LEU HA H 644 3.144 3.287 -0.143 1 2 230 . 6 1 1 A 32 32 LEU N N 644 121.210 122.228 -1.018 1 2 231 . 6 1 1 A 33 33 HIS H H 645 8.465 7.906 0.559 1 2 232 . 6 1 1 A 33 33 HIS HA H 645 4.011 4.078 -0.067 1 2 236 . 6 1 1 A 33 33 HIS N N 645 114.280 116.780 -2.500 1 2 237 . 6 1 1 A 34 34 LYS H H 646 7.426 7.006 0.420 1 2 238 . 6 1 1 A 34 34 LYS HA H 646 3.808 3.767 0.041 1 2 244 . 6 1 1 A 34 34 LYS N N 646 117.541 120.792 -3.251 1 2 245 . 6 1 1 A 35 35 ILE H H 647 7.152 7.262 -0.110 1 2 246 . 6 1 1 A 35 35 ILE HA H 647 4.159 4.143 0.016 1 2 254 . 6 1 1 A 35 35 ILE N N 647 132.013 113.899 18.114 1 2 255 . 6 1 1 A 36 36 VAL H H 648 6.893 8.035 -1.142 1 2 256 . 6 1 1 A 36 36 VAL HA H 648 2.232 3.229 -0.997 1 2 264 . 6 1 1 A 36 36 VAL N N 648 118.886 121.293 -2.407 1 2 265 . 6 1 1 A 37 37 PHE H H 649 7.244 7.672 -0.428 1 2 266 . 6 1 1 A 37 37 PHE HA H 649 4.629 4.172 0.457 1 2 271 . 6 1 1 A 37 37 PHE N N 649 115.707 121.312 -5.605 1 2 272 . 6 1 1 A 38 38 ASP H H 650 7.523 7.336 0.187 1 2 273 . 6 1 1 A 38 38 ASP HA H 650 4.699 4.866 -0.167 1 2 276 . 6 1 1 A 38 38 ASP N N 650 127.325 119.768 7.557 1 2 277 . 6 1 1 A 39 39 PRO HA H 651 4.268 4.487 -0.219 1 2 283 . 6 1 1 A 40 40 ARG H H 652 9.450 8.829 0.621 1 2 284 . 6 1 1 A 40 40 ARG HA H 652 3.979 4.158 -0.179 1 2 292 . 6 1 1 A 40 40 ARG N N 652 118.153 116.978 1.175 1 2 294 . 6 1 1 A 41 41 TYR H H 653 8.314 8.093 0.221 1 2 295 . 6 1 1 A 41 41 TYR HA H 653 4.158 3.791 0.367 1 2 300 . 6 1 1 A 41 41 TYR N N 653 121.006 121.033 -0.027 1 2 301 . 6 1 1 A 42 42 LEU H H 654 6.988 7.724 -0.736 1 2 302 . 6 1 1 A 42 42 LEU HA H 654 4.092 4.408 -0.316 1 2 311 . 6 1 1 A 42 42 LEU N N 654 111.630 118.841 -7.211 1 2 312 . 6 1 1 A 43 43 LEU H H 655 7.483 7.722 -0.239 1 2 313 . 6 1 1 A 43 43 LEU HA H 655 4.044 4.254 -0.210 1 2 323 . 6 1 1 A 43 43 LEU N N 655 116.726 119.679 -2.953 1 2 324 . 6 1 1 A 44 44 LEU H H 656 6.517 7.956 -1.439 1 2 325 . 6 1 1 A 44 44 LEU HA H 656 4.569 4.313 0.256 1 2 335 . 6 1 1 A 44 44 LEU N N 656 114.076 119.355 -5.279 1 2 336 . 6 1 1 A 45 45 ASN H H 657 8.807 8.688 0.119 1 2 337 . 6 1 1 A 45 45 ASN HA H 657 4.677 5.076 -0.399 1 2 342 . 6 1 1 A 45 45 ASN N N 657 119.783 118.403 1.380 1 2 347 . 6 1 1 A 47 47 LYS H H 659 7.926 8.187 -0.261 1 2 348 . 6 1 1 A 47 47 LYS HA H 659 3.801 4.154 -0.353 1 2 353 . 6 1 1 A 47 47 LYS N N 659 118.599 117.116 1.483 1 2 354 . 6 1 1 A 48 48 GLU H H 660 7.923 8.243 -0.320 1 2 355 . 6 1 1 A 48 48 GLU HA H 660 3.777 4.081 -0.304 1 2 360 . 6 1 1 A 48 48 GLU N N 660 121.210 118.956 2.254 1 2 361 . 6 1 1 A 49 49 ARG H H 661 8.416 7.875 0.541 1 2 362 . 6 1 1 A 49 49 ARG HA H 661 3.778 3.810 -0.032 1 2 368 . 6 1 1 A 49 49 ARG N N 661 117.337 121.285 -3.948 1 2 370 . 6 1 1 A 50 50 LYS H H 662 6.760 7.759 -0.999 1 2 371 . 6 1 1 A 50 50 LYS HA H 662 3.431 3.937 -0.506 1 2 377 . 6 1 1 A 50 50 LYS N N 662 116.592 119.170 -2.578 1 2 378 . 6 1 1 A 51 51 GLN H H 663 7.503 7.798 -0.295 1 2 379 . 6 1 1 A 51 51 GLN HA H 663 4.010 4.064 -0.054 1 2 385 . 6 1 1 A 51 51 GLN N N 663 118.560 117.312 1.248 1 2 387 . 6 1 1 A 52 52 VAL H H 664 8.035 7.524 0.511 1 2 388 . 6 1 1 A 52 52 VAL HA H 664 3.653 3.605 0.048 1 2 396 . 6 1 1 A 52 52 VAL N N 664 119.172 121.322 -2.150 1 2 397 . 6 1 1 A 53 53 PHE H H 665 8.740 8.452 0.288 1 2 398 . 6 1 1 A 53 53 PHE HA H 665 4.217 4.276 -0.059 1 2 403 . 6 1 1 A 53 53 PHE N N 665 122.433 120.622 1.811 1 2 404 . 6 1 1 A 54 54 ASP H H 666 9.001 8.184 0.817 1 2 405 . 6 1 1 A 54 54 ASP HA H 666 4.262 3.986 0.276 1 2 408 . 6 1 1 A 54 54 ASP N N 666 119.172 119.311 -0.139 1 2 409 . 6 1 1 A 55 55 GLN H H 667 7.616 8.330 -0.714 1 2 410 . 6 1 1 A 55 55 GLN HA H 667 4.026 3.998 0.028 1 2 416 . 6 1 1 A 55 55 GLN N N 667 119.769 118.474 1.295 1 2 418 . 6 1 1 A 56 56 TYR H H 668 8.520 7.889 0.631 1 2 419 . 6 1 1 A 56 56 TYR HA H 668 4.105 4.174 -0.069 1 2 426 . 6 1 1 A 56 56 TYR N N 668 123.860 122.942 0.918 1 2 427 . 6 1 1 A 57 57 VAL H H 669 8.517 8.078 0.439 1 2 428 . 6 1 1 A 57 57 VAL HA H 669 3.085 3.585 -0.500 1 2 436 . 6 1 1 A 57 57 VAL N N 669 118.153 118.913 -0.760 1 2 437 . 6 1 1 A 58 58 LYS H H 670 7.393 7.838 -0.445 1 2 438 . 6 1 1 A 58 58 LYS HA H 670 4.022 4.061 -0.039 1 2 444 . 6 1 1 A 58 58 LYS N N 670 118.968 121.764 -2.796 1 2 445 . 6 1 1 A 59 59 THR H H 671 7.971 7.755 0.216 1 2 446 . 6 1 1 A 59 59 THR HA H 671 3.965 3.890 0.075 1 2 451 . 6 1 1 A 59 59 THR N N 671 113.668 113.522 0.146 1 2 452 . 6 1 1 A 60 60 ARG H H 672 8.248 7.934 0.314 1 2 453 . 6 1 1 A 60 60 ARG HA H 672 3.886 3.899 -0.013 1 2 461 . 6 1 1 A 60 60 ARG N N 672 122.229 121.090 1.139 1 2 463 . 6 1 1 A 61 61 ALA H H 673 7.940 7.823 0.117 1 2 464 . 6 1 1 A 61 61 ALA HA H 673 3.826 4.125 -0.299 1 2 468 . 6 1 1 A 61 61 ALA N N 673 121.414 120.758 0.656 1 2 469 . 6 1 1 A 62 62 GLU H H 674 7.610 8.086 -0.476 1 2 470 . 6 1 1 A 62 62 GLU HA H 674 4.034 4.005 0.029 1 2 475 . 6 1 1 A 62 62 GLU N N 674 116.930 117.841 -0.911 1 2 476 . 6 1 1 A 63 63 GLU H H 675 7.844 8.131 -0.287 1 2 477 . 6 1 1 A 63 63 GLU HA H 675 3.996 4.053 -0.057 1 2 481 . 6 1 1 A 63 63 GLU N N 675 119.783 118.760 1.023 1 2 482 . 6 1 1 A 64 64 GLU H H 676 8.262 8.469 -0.207 1 2 483 . 6 1 1 A 64 64 GLU HA H 676 4.026 4.166 -0.140 1 2 488 . 6 1 1 A 64 64 GLU N N 676 119.579 118.275 1.304 1 2 489 . 6 1 1 A 65 65 ARG H H 677 7.902 8.087 -0.185 1 2 490 . 6 1 1 A 65 65 ARG HA H 677 4.104 4.227 -0.123 1 2 496 . 6 1 1 A 65 65 ARG N N 677 118.968 120.772 -1.804 1 2 497 . 6 1 1 A 66 66 ARG H H 678 7.801 7.710 0.091 1 2 498 . 6 1 1 A 66 66 ARG HA H 678 4.099 4.326 -0.227 1 2 503 . 6 1 1 A 66 66 ARG N N 678 119.783 117.615 2.168 1 2 504 . 6 1 1 A 67 67 GLU H H 679 8.097 7.851 0.246 1 2 505 . 6 1 1 A 67 67 GLU HA H 679 4.118 4.296 -0.178 1 2 509 . 6 1 1 A 67 67 GLU N N 679 120.395 119.029 1.366 1 2 510 . 6 1 1 A 68 68 LYS H H 680 8.060 8.141 -0.081 1 2 511 . 6 1 1 A 68 68 LYS HA H 680 4.181 4.379 -0.198 1 2 515 . 6 1 1 A 68 68 LYS N N 680 121.210 118.565 2.645 1 2 516 . 6 1 1 A 69 69 LYS H H 681 8.129 8.103 0.026 1 2 517 . 6 1 1 A 69 69 LYS HA H 681 4.208 4.601 -0.393 1 2 521 . 6 1 1 A 69 69 LYS N N 681 121.821 119.715 2.106 1 2 522 . 6 1 1 A 70 70 ASN H H 682 8.333 8.646 -0.313 1 2 523 . 6 1 1 A 70 70 ASN HA H 682 4.641 4.812 -0.171 1 2 528 . 6 1 1 A 70 70 ASN N N 682 119.783 121.706 -1.923 1 2 1 . 7 1 1 A 2 2 ALA HA H 614 4.300 3.927 0.373 1 2 5 . 7 1 1 A 3 3 MET H H 615 8.561 8.031 0.530 1 2 6 . 7 1 1 A 3 3 MET HA H 615 4.395 4.685 -0.290 1 2 8 . 7 1 1 A 3 3 MET N N 615 120.395 116.968 3.427 1 2 9 . 7 1 1 A 4 4 GLY H H 616 8.499 8.427 0.072 1 2 10 . 7 1 1 A 4 4 GLY HA2 H 616 3.972 4.215 -0.243 1 2 11 . 7 1 1 A 4 4 GLY N N 616 110.000 109.406 0.594 1 2 12 . 7 1 1 A 5 5 SER H H 617 8.467 8.435 0.032 1 2 13 . 7 1 1 A 5 5 SER HA H 617 4.362 4.765 -0.403 1 2 16 . 7 1 1 A 5 5 SER N N 617 117.949 117.703 0.246 1 2 17 . 7 1 1 A 6 6 LEU H H 618 8.786 8.110 0.676 1 2 18 . 7 1 1 A 6 6 LEU HA H 618 3.944 4.042 -0.098 1 2 27 . 7 1 1 A 6 6 LEU N N 618 124.471 121.796 2.675 1 2 28 . 7 1 1 A 7 7 GLU H H 619 8.702 8.449 0.253 1 2 29 . 7 1 1 A 7 7 GLU HA H 619 3.839 3.992 -0.153 1 2 33 . 7 1 1 A 7 7 GLU N N 619 118.153 119.413 -1.260 1 2 34 . 7 1 1 A 8 8 ALA H H 620 7.933 8.352 -0.419 1 2 35 . 7 1 1 A 8 8 ALA HA H 620 4.131 4.068 0.063 1 2 39 . 7 1 1 A 8 8 ALA N N 620 123.248 122.649 0.599 1 2 40 . 7 1 1 A 9 9 ARG H H 621 8.371 7.499 0.872 1 2 41 . 7 1 1 A 9 9 ARG HA H 621 4.047 4.131 -0.084 1 2 49 . 7 1 1 A 9 9 ARG N N 621 120.395 119.258 1.137 1 2 51 . 7 1 1 A 10 10 MET H H 622 8.967 8.374 0.593 1 2 52 . 7 1 1 A 10 10 MET HA H 622 3.954 4.294 -0.340 1 2 56 . 7 1 1 A 10 10 MET N N 622 118.764 119.132 -0.368 1 2 57 . 7 1 1 A 11 11 LYS H H 623 7.750 7.667 0.083 1 2 58 . 7 1 1 A 11 11 LYS HA H 623 4.009 4.226 -0.217 1 2 61 . 7 1 1 A 11 11 LYS N N 623 120.802 119.605 1.197 1 2 62 . 7 1 1 A 12 12 GLN H H 624 7.812 8.721 -0.909 1 2 63 . 7 1 1 A 12 12 GLN HA H 624 4.113 4.332 -0.219 1 2 70 . 7 1 1 A 12 12 GLN N N 624 117.541 117.930 -0.389 1 2 72 . 7 1 1 A 13 13 PHE H H 625 8.268 8.115 0.153 1 2 73 . 7 1 1 A 13 13 PHE HA H 625 3.813 4.178 -0.365 1 2 81 . 7 1 1 A 13 13 PHE N N 625 120.395 121.776 -1.381 1 2 82 . 7 1 1 A 14 14 LYS H H 626 8.510 8.116 0.394 1 2 83 . 7 1 1 A 14 14 LYS HA H 626 3.637 3.879 -0.242 1 2 89 . 7 1 1 A 14 14 LYS N N 626 120.395 118.813 1.582 1 2 90 . 7 1 1 A 15 15 ASP H H 627 8.594 8.295 0.299 1 2 91 . 7 1 1 A 15 15 ASP HA H 627 4.299 4.405 -0.106 1 2 94 . 7 1 1 A 15 15 ASP N N 627 120.851 120.170 0.681 1 2 95 . 7 1 1 A 16 16 MET H H 628 7.744 7.797 -0.053 1 2 96 . 7 1 1 A 16 16 MET HA H 628 3.651 4.068 -0.417 1 2 104 . 7 1 1 A 16 16 MET N N 628 121.210 119.603 1.607 1 2 105 . 7 1 1 A 17 17 LEU H H 629 7.527 7.758 -0.231 1 2 106 . 7 1 1 A 17 17 LEU HA H 629 3.334 3.712 -0.378 1 2 115 . 7 1 1 A 17 17 LEU N N 629 118.153 119.035 -0.882 1 2 116 . 7 1 1 A 18 18 LEU H H 630 6.955 7.392 -0.437 1 2 117 . 7 1 1 A 18 18 LEU HA H 630 4.358 4.586 -0.228 1 2 126 . 7 1 1 A 18 18 LEU N N 630 117.083 119.761 -2.678 1 2 127 . 7 1 1 A 19 19 GLU H H 631 8.530 7.820 0.710 1 2 128 . 7 1 1 A 19 19 GLU HA H 631 3.868 4.001 -0.133 1 2 133 . 7 1 1 A 19 19 GLU N N 631 121.414 119.315 2.099 1 2 134 . 7 1 1 A 20 20 ARG H H 632 8.374 7.499 0.875 1 2 135 . 7 1 1 A 20 20 ARG HA H 632 4.278 4.343 -0.065 1 2 142 . 7 1 1 A 20 20 ARG N N 632 113.465 116.273 -2.808 1 2 144 . 7 1 1 A 21 21 GLY H H 633 7.675 7.782 -0.107 1 2 145 . 7 1 1 A 21 21 GLY HA2 H 633 3.837 3.920 -0.083 1 2 146 . 7 1 1 A 21 21 GLY N N 633 107.554 108.180 -0.626 1 2 147 . 7 1 1 A 22 22 VAL H H 634 8.096 8.138 -0.042 1 2 148 . 7 1 1 A 22 22 VAL HA H 634 3.806 4.131 -0.325 1 2 156 . 7 1 1 A 22 22 VAL N N 634 121.414 119.627 1.787 1 2 157 . 7 1 1 A 23 23 SER H H 635 9.014 8.626 0.388 1 2 158 . 7 1 1 A 23 23 SER HA H 635 4.494 3.956 0.538 1 2 161 . 7 1 1 A 23 23 SER N N 635 126.509 123.603 2.906 1 2 162 . 7 1 1 A 24 24 ALA H H 636 8.919 8.330 0.589 1 2 163 . 7 1 1 A 24 24 ALA HA H 636 4.000 3.911 0.089 1 2 167 . 7 1 1 A 24 24 ALA N N 636 126.713 130.513 -3.800 1 2 168 . 7 1 1 A 25 25 PHE H H 637 8.120 6.784 1.336 1 2 169 . 7 1 1 A 25 25 PHE HA H 637 4.734 4.839 -0.105 1 2 176 . 7 1 1 A 25 25 PHE N N 637 117.541 111.864 5.677 1 2 177 . 7 1 1 A 26 26 SER H H 638 7.795 8.115 -0.320 1 2 178 . 7 1 1 A 26 26 SER HA H 638 4.829 5.123 -0.294 1 2 181 . 7 1 1 A 26 26 SER N N 638 117.133 115.923 1.210 1 2 182 . 7 1 1 A 27 27 THR H H 639 8.880 8.418 0.462 1 2 183 . 7 1 1 A 27 27 THR HA H 639 4.935 4.715 0.220 1 2 188 . 7 1 1 A 27 27 THR N N 639 111.426 115.859 -4.433 1 2 189 . 7 1 1 A 28 28 TRP H H 640 9.317 9.293 0.024 1 2 190 . 7 1 1 A 28 28 TRP HA H 640 3.558 4.082 -0.524 1 2 197 . 7 1 1 A 28 28 TRP N N 640 123.452 130.434 -6.982 1 2 199 . 7 1 1 A 29 29 GLU H H 641 8.823 7.748 1.075 1 2 200 . 7 1 1 A 29 29 GLU HA H 641 3.576 4.103 -0.527 1 2 203 . 7 1 1 A 29 29 GLU N N 641 113.668 119.291 -5.623 1 2 204 . 7 1 1 A 30 30 LYS H H 642 7.661 7.593 0.068 1 2 205 . 7 1 1 A 30 30 LYS HA H 642 4.125 4.134 -0.009 1 2 211 . 7 1 1 A 30 30 LYS N N 642 118.560 119.424 -0.864 1 2 212 . 7 1 1 A 31 31 GLU H H 643 7.735 7.736 -0.001 1 2 213 . 7 1 1 A 31 31 GLU HA H 643 4.049 3.774 0.275 1 2 218 . 7 1 1 A 31 31 GLU N N 643 115.503 120.296 -4.793 1 2 219 . 7 1 1 A 32 32 LEU H H 644 7.210 7.611 -0.401 1 2 220 . 7 1 1 A 32 32 LEU HA H 644 3.144 3.280 -0.136 1 2 230 . 7 1 1 A 32 32 LEU N N 644 121.210 120.843 0.367 1 2 231 . 7 1 1 A 33 33 HIS H H 645 8.465 7.878 0.587 1 2 232 . 7 1 1 A 33 33 HIS HA H 645 4.011 4.175 -0.164 1 2 236 . 7 1 1 A 33 33 HIS N N 645 114.280 116.718 -2.438 1 2 237 . 7 1 1 A 34 34 LYS H H 646 7.426 6.946 0.480 1 2 238 . 7 1 1 A 34 34 LYS HA H 646 3.808 3.713 0.095 1 2 244 . 7 1 1 A 34 34 LYS N N 646 117.541 120.821 -3.280 1 2 245 . 7 1 1 A 35 35 ILE H H 647 7.152 7.654 -0.502 1 2 246 . 7 1 1 A 35 35 ILE HA H 647 4.159 4.186 -0.027 1 2 254 . 7 1 1 A 35 35 ILE N N 647 132.013 116.361 15.652 1 2 255 . 7 1 1 A 36 36 VAL H H 648 6.893 8.302 -1.409 1 2 256 . 7 1 1 A 36 36 VAL HA H 648 2.232 3.680 -1.448 1 2 264 . 7 1 1 A 36 36 VAL N N 648 118.886 118.248 0.638 1 2 265 . 7 1 1 A 37 37 PHE H H 649 7.244 8.068 -0.824 1 2 266 . 7 1 1 A 37 37 PHE HA H 649 4.629 4.358 0.271 1 2 271 . 7 1 1 A 37 37 PHE N N 649 115.707 117.121 -1.414 1 2 272 . 7 1 1 A 38 38 ASP H H 650 7.523 8.059 -0.536 1 2 273 . 7 1 1 A 38 38 ASP HA H 650 4.699 4.595 0.104 1 2 276 . 7 1 1 A 38 38 ASP N N 650 127.325 120.914 6.411 1 2 277 . 7 1 1 A 39 39 PRO HA H 651 4.268 4.508 -0.240 1 2 283 . 7 1 1 A 40 40 ARG H H 652 9.450 8.428 1.022 1 2 284 . 7 1 1 A 40 40 ARG HA H 652 3.979 4.183 -0.204 1 2 292 . 7 1 1 A 40 40 ARG N N 652 118.153 118.037 0.116 1 2 294 . 7 1 1 A 41 41 TYR H H 653 8.314 8.080 0.234 1 2 295 . 7 1 1 A 41 41 TYR HA H 653 4.158 4.242 -0.084 1 2 300 . 7 1 1 A 41 41 TYR N N 653 121.006 121.940 -0.934 1 2 301 . 7 1 1 A 42 42 LEU H H 654 6.988 7.551 -0.563 1 2 302 . 7 1 1 A 42 42 LEU HA H 654 4.092 4.510 -0.418 1 2 311 . 7 1 1 A 42 42 LEU N N 654 111.630 118.974 -7.344 1 2 312 . 7 1 1 A 43 43 LEU H H 655 7.483 7.543 -0.060 1 2 313 . 7 1 1 A 43 43 LEU HA H 655 4.044 4.261 -0.217 1 2 323 . 7 1 1 A 43 43 LEU N N 655 116.726 119.393 -2.667 1 2 324 . 7 1 1 A 44 44 LEU H H 656 6.517 7.572 -1.055 1 2 325 . 7 1 1 A 44 44 LEU HA H 656 4.569 4.194 0.375 1 2 335 . 7 1 1 A 44 44 LEU N N 656 114.076 118.480 -4.404 1 2 336 . 7 1 1 A 45 45 ASN H H 657 8.807 8.870 -0.063 1 2 337 . 7 1 1 A 45 45 ASN HA H 657 4.677 4.978 -0.301 1 2 342 . 7 1 1 A 45 45 ASN N N 657 119.783 119.545 0.238 1 2 347 . 7 1 1 A 47 47 LYS H H 659 7.926 7.865 0.061 1 2 348 . 7 1 1 A 47 47 LYS HA H 659 3.801 4.149 -0.348 1 2 353 . 7 1 1 A 47 47 LYS N N 659 118.599 118.345 0.254 1 2 354 . 7 1 1 A 48 48 GLU H H 660 7.923 8.251 -0.328 1 2 355 . 7 1 1 A 48 48 GLU HA H 660 3.777 4.038 -0.261 1 2 360 . 7 1 1 A 48 48 GLU N N 660 121.210 118.157 3.053 1 2 361 . 7 1 1 A 49 49 ARG H H 661 8.416 7.977 0.439 1 2 362 . 7 1 1 A 49 49 ARG HA H 661 3.778 3.910 -0.132 1 2 368 . 7 1 1 A 49 49 ARG N N 661 117.337 119.960 -2.623 1 2 370 . 7 1 1 A 50 50 LYS H H 662 6.760 7.967 -1.207 1 2 371 . 7 1 1 A 50 50 LYS HA H 662 3.431 3.894 -0.463 1 2 377 . 7 1 1 A 50 50 LYS N N 662 116.592 120.341 -3.749 1 2 378 . 7 1 1 A 51 51 GLN H H 663 7.503 7.936 -0.433 1 2 379 . 7 1 1 A 51 51 GLN HA H 663 4.010 4.105 -0.095 1 2 385 . 7 1 1 A 51 51 GLN N N 663 118.560 117.224 1.336 1 2 387 . 7 1 1 A 52 52 VAL H H 664 8.035 7.838 0.197 1 2 388 . 7 1 1 A 52 52 VAL HA H 664 3.653 3.778 -0.125 1 2 396 . 7 1 1 A 52 52 VAL N N 664 119.172 121.177 -2.005 1 2 397 . 7 1 1 A 53 53 PHE H H 665 8.740 8.018 0.722 1 2 398 . 7 1 1 A 53 53 PHE HA H 665 4.217 4.366 -0.149 1 2 403 . 7 1 1 A 53 53 PHE N N 665 122.433 121.047 1.386 1 2 404 . 7 1 1 A 54 54 ASP H H 666 9.001 8.256 0.745 1 2 405 . 7 1 1 A 54 54 ASP HA H 666 4.262 4.079 0.183 1 2 408 . 7 1 1 A 54 54 ASP N N 666 119.172 119.451 -0.279 1 2 409 . 7 1 1 A 55 55 GLN H H 667 7.616 8.008 -0.392 1 2 410 . 7 1 1 A 55 55 GLN HA H 667 4.026 4.095 -0.069 1 2 416 . 7 1 1 A 55 55 GLN N N 667 119.769 117.920 1.849 1 2 418 . 7 1 1 A 56 56 TYR H H 668 8.520 7.990 0.530 1 2 419 . 7 1 1 A 56 56 TYR HA H 668 4.105 4.217 -0.112 1 2 426 . 7 1 1 A 56 56 TYR N N 668 123.860 123.010 0.850 1 2 427 . 7 1 1 A 57 57 VAL H H 669 8.517 8.178 0.339 1 2 428 . 7 1 1 A 57 57 VAL HA H 669 3.085 3.633 -0.548 1 2 436 . 7 1 1 A 57 57 VAL N N 669 118.153 118.949 -0.796 1 2 437 . 7 1 1 A 58 58 LYS H H 670 7.393 7.594 -0.201 1 2 438 . 7 1 1 A 58 58 LYS HA H 670 4.022 4.031 -0.009 1 2 444 . 7 1 1 A 58 58 LYS N N 670 118.968 121.408 -2.440 1 2 445 . 7 1 1 A 59 59 THR H H 671 7.971 7.523 0.448 1 2 446 . 7 1 1 A 59 59 THR HA H 671 3.965 3.919 0.046 1 2 451 . 7 1 1 A 59 59 THR N N 671 113.668 113.946 -0.278 1 2 452 . 7 1 1 A 60 60 ARG H H 672 8.248 8.091 0.157 1 2 453 . 7 1 1 A 60 60 ARG HA H 672 3.886 3.770 0.116 1 2 461 . 7 1 1 A 60 60 ARG N N 672 122.229 120.469 1.760 1 2 463 . 7 1 1 A 61 61 ALA H H 673 7.940 7.624 0.316 1 2 464 . 7 1 1 A 61 61 ALA HA H 673 3.826 4.101 -0.275 1 2 468 . 7 1 1 A 61 61 ALA N N 673 121.414 120.450 0.964 1 2 469 . 7 1 1 A 62 62 GLU H H 674 7.610 7.777 -0.167 1 2 470 . 7 1 1 A 62 62 GLU HA H 674 4.034 4.001 0.033 1 2 475 . 7 1 1 A 62 62 GLU N N 674 116.930 117.895 -0.965 1 2 476 . 7 1 1 A 63 63 GLU H H 675 7.844 7.511 0.333 1 2 477 . 7 1 1 A 63 63 GLU HA H 675 3.996 4.181 -0.185 1 2 481 . 7 1 1 A 63 63 GLU N N 675 119.783 119.215 0.568 1 2 482 . 7 1 1 A 64 64 GLU H H 676 8.262 8.813 -0.551 1 2 483 . 7 1 1 A 64 64 GLU HA H 676 4.026 4.198 -0.172 1 2 488 . 7 1 1 A 64 64 GLU N N 676 119.579 118.252 1.327 1 2 489 . 7 1 1 A 65 65 ARG H H 677 7.902 7.985 -0.083 1 2 490 . 7 1 1 A 65 65 ARG HA H 677 4.104 4.286 -0.182 1 2 496 . 7 1 1 A 65 65 ARG N N 677 118.968 120.424 -1.456 1 2 497 . 7 1 1 A 66 66 ARG H H 678 7.801 7.868 -0.067 1 2 498 . 7 1 1 A 66 66 ARG HA H 678 4.099 4.106 -0.007 1 2 503 . 7 1 1 A 66 66 ARG N N 678 119.783 118.275 1.508 1 2 504 . 7 1 1 A 67 67 GLU H H 679 8.097 7.603 0.494 1 2 505 . 7 1 1 A 67 67 GLU HA H 679 4.118 4.458 -0.340 1 2 509 . 7 1 1 A 67 67 GLU N N 679 120.395 117.591 2.804 1 2 510 . 7 1 1 A 68 68 LYS H H 680 8.060 8.182 -0.122 1 2 511 . 7 1 1 A 68 68 LYS HA H 680 4.181 4.434 -0.253 1 2 515 . 7 1 1 A 68 68 LYS N N 680 121.210 119.396 1.814 1 2 516 . 7 1 1 A 69 69 LYS H H 681 8.129 8.485 -0.356 1 2 517 . 7 1 1 A 69 69 LYS HA H 681 4.208 3.884 0.324 1 2 521 . 7 1 1 A 69 69 LYS N N 681 121.821 125.381 -3.560 1 2 522 . 7 1 1 A 70 70 ASN H H 682 8.333 9.183 -0.850 1 2 523 . 7 1 1 A 70 70 ASN HA H 682 4.641 4.201 0.440 1 2 528 . 7 1 1 A 70 70 ASN N N 682 119.783 124.781 -4.998 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 67 1.322 1 3 1 1 1 "RMS(OBS, PRED)" CB 67 1.311 1 4 1 1 1 "RMS(OBS, PRED)" H 67 0.512 1 5 1 1 1 "RMS(OBS, PRED)" HA 69 0.309 1 6 1 1 1 "RMS(OBS, PRED)" N 0 0.000 1 7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1 8 1 2 1 "RMS(OBS, PRED)" CA 67 1.360 1 9 1 2 1 "RMS(OBS, PRED)" CB 67 1.294 1 10 1 2 1 "RMS(OBS, PRED)" H 67 0.527 1 11 1 2 1 "RMS(OBS, PRED)" HA 69 0.329 1 12 1 2 1 "RMS(OBS, PRED)" N 0 0.000 1 13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1 14 1 3 1 "RMS(OBS, PRED)" CA 67 1.306 1 15 1 3 1 "RMS(OBS, PRED)" CB 67 1.277 1 16 1 3 1 "RMS(OBS, PRED)" H 67 0.541 1 17 1 3 1 "RMS(OBS, PRED)" HA 69 0.315 1 18 1 3 1 "RMS(OBS, PRED)" N 0 0.000 1 19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1 20 1 4 1 "RMS(OBS, PRED)" CA 67 1.326 1 21 1 4 1 "RMS(OBS, PRED)" CB 67 1.415 1 22 1 4 1 "RMS(OBS, PRED)" H 67 0.521 1 23 1 4 1 "RMS(OBS, PRED)" HA 69 0.337 1 24 1 4 1 "RMS(OBS, PRED)" N 0 0.000 1 25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1 26 1 5 1 "RMS(OBS, PRED)" CA 67 1.392 1 27 1 5 1 "RMS(OBS, PRED)" CB 67 1.265 1 28 1 5 1 "RMS(OBS, PRED)" H 67 0.532 1 29 1 5 1 "RMS(OBS, PRED)" HA 69 0.304 1 30 1 5 1 "RMS(OBS, PRED)" N 0 0.000 1 31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1 32 1 6 1 "RMS(OBS, PRED)" CA 67 1.274 1 33 1 6 1 "RMS(OBS, PRED)" CB 67 1.270 1 34 1 6 1 "RMS(OBS, PRED)" H 67 0.545 1 35 1 6 1 "RMS(OBS, PRED)" HA 69 0.311 1 36 1 6 1 "RMS(OBS, PRED)" N 0 0.000 1 37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1 38 1 7 1 "RMS(OBS, PRED)" CA 67 1.165 1 39 1 7 1 "RMS(OBS, PRED)" CB 67 1.363 1 40 1 7 1 "RMS(OBS, PRED)" H 67 0.563 1 41 1 7 1 "RMS(OBS, PRED)" HA 69 0.322 1 42 1 7 1 "RMS(OBS, PRED)" N 0 0.000 1 43 2 1 1 "RMS(OBS, PRED)" C 0 0.000 1 44 2 1 1 "RMS(OBS, PRED)" CA 0 0.000 1 45 2 1 1 "RMS(OBS, PRED)" CB 0 0.000 1 46 2 1 1 "RMS(OBS, PRED)" H 66 0.512 1 47 2 1 1 "RMS(OBS, PRED)" HA 68 0.302 1 48 2 1 1 "RMS(OBS, PRED)" N 66 3.833 1 49 2 2 1 "RMS(OBS, PRED)" C 0 0.000 1 50 2 2 1 "RMS(OBS, PRED)" CA 0 0.000 1 51 2 2 1 "RMS(OBS, PRED)" CB 0 0.000 1 52 2 2 1 "RMS(OBS, PRED)" H 66 0.513 1 53 2 2 1 "RMS(OBS, PRED)" HA 68 0.324 1 54 2 2 1 "RMS(OBS, PRED)" N 66 3.643 1 55 2 3 1 "RMS(OBS, PRED)" C 0 0.000 1 56 2 3 1 "RMS(OBS, PRED)" CA 0 0.000 1 57 2 3 1 "RMS(OBS, PRED)" CB 0 0.000 1 58 2 3 1 "RMS(OBS, PRED)" H 66 0.533 1 59 2 3 1 "RMS(OBS, PRED)" HA 68 0.310 1 60 2 3 1 "RMS(OBS, PRED)" N 66 3.497 1 61 2 4 1 "RMS(OBS, PRED)" C 0 0.000 1 62 2 4 1 "RMS(OBS, PRED)" CA 0 0.000 1 63 2 4 1 "RMS(OBS, PRED)" CB 0 0.000 1 64 2 4 1 "RMS(OBS, PRED)" H 66 0.514 1 65 2 4 1 "RMS(OBS, PRED)" HA 68 0.333 1 66 2 4 1 "RMS(OBS, PRED)" N 66 3.671 1 67 2 5 1 "RMS(OBS, PRED)" C 0 0.000 1 68 2 5 1 "RMS(OBS, PRED)" CA 0 0.000 1 69 2 5 1 "RMS(OBS, PRED)" CB 0 0.000 1 70 2 5 1 "RMS(OBS, PRED)" H 66 0.529 1 71 2 5 1 "RMS(OBS, PRED)" HA 68 0.298 1 72 2 5 1 "RMS(OBS, PRED)" N 66 3.678 1 73 2 6 1 "RMS(OBS, PRED)" C 0 0.000 1 74 2 6 1 "RMS(OBS, PRED)" CA 0 0.000 1 75 2 6 1 "RMS(OBS, PRED)" CB 0 0.000 1 76 2 6 1 "RMS(OBS, PRED)" H 66 0.544 1 77 2 6 1 "RMS(OBS, PRED)" HA 68 0.306 1 78 2 6 1 "RMS(OBS, PRED)" N 66 3.686 1 79 2 7 1 "RMS(OBS, PRED)" C 0 0.000 1 80 2 7 1 "RMS(OBS, PRED)" CA 0 0.000 1 81 2 7 1 "RMS(OBS, PRED)" CB 0 0.000 1 82 2 7 1 "RMS(OBS, PRED)" H 66 0.562 1 83 2 7 1 "RMS(OBS, PRED)" HA 68 0.318 1 84 2 7 1 "RMS(OBS, PRED)" N 66 3.355 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 1 . 1 1 A 2 2 ALA H H 614 8.560 8.323 0.237 2 1 2 . 1 1 A 2 2 ALA HA H 614 4.296 4.146 0.150 2 1 6 . 1 1 A 2 2 ALA CA C 614 52.718 52.729 -0.011 2 1 7 . 1 1 A 2 2 ALA CB C 614 19.861 18.331 1.530 2 1 8 . 1 1 A 3 3 MET H H 615 8.554 8.366 0.188 2 1 9 . 1 1 A 3 3 MET HA H 615 4.397 4.642 -0.245 2 1 13 . 1 1 A 3 3 MET CA C 615 55.892 55.561 0.331 2 1 14 . 1 1 A 3 3 MET CB C 615 32.332 33.133 -0.801 2 1 16 . 1 1 A 4 4 GLY H H 616 8.503 8.391 0.112 2 1 17 . 1 1 A 4 4 GLY HA2 H 616 3.957 4.097 -0.140 2 1 18 . 1 1 A 4 4 GLY CA C 616 45.064 44.775 0.289 2 1 19 . 1 1 A 5 5 SER H H 617 8.468 8.453 0.015 2 1 20 . 1 1 A 5 5 SER HA H 617 4.354 4.467 -0.113 2 1 23 . 1 1 A 5 5 SER CA C 617 58.505 59.951 -1.446 2 1 24 . 1 1 A 5 5 SER CB C 617 64.666 63.479 1.187 2 1 25 . 1 1 A 6 6 LEU H H 618 8.773 8.216 0.557 2 1 26 . 1 1 A 6 6 LEU HA H 618 3.939 4.133 -0.194 2 1 36 . 1 1 A 6 6 LEU CA C 618 58.879 57.372 1.507 2 1 37 . 1 1 A 6 6 LEU CB C 618 41.517 41.983 -0.466 2 1 41 . 1 1 A 7 7 GLU H H 619 8.700 8.390 0.310 2 1 42 . 1 1 A 7 7 GLU HA H 619 3.822 3.977 -0.155 2 1 46 . 1 1 A 7 7 GLU CA C 619 60.537 59.413 1.124 2 1 47 . 1 1 A 7 7 GLU CB C 619 29.382 29.481 -0.099 2 1 49 . 1 1 A 8 8 ALA H H 620 7.936 8.212 -0.276 2 1 50 . 1 1 A 8 8 ALA HA H 620 4.111 4.094 0.017 2 1 54 . 1 1 A 8 8 ALA CA C 620 55.332 54.984 0.348 2 1 55 . 1 1 A 8 8 ALA CB C 620 18.741 18.348 0.393 2 1 56 . 1 1 A 9 9 ARG H H 621 8.378 7.747 0.631 2 1 57 . 1 1 A 9 9 ARG HA H 621 4.026 4.136 -0.110 2 1 65 . 1 1 A 9 9 ARG CA C 621 60.559 59.074 1.485 2 1 66 . 1 1 A 9 9 ARG CB C 621 30.689 29.941 0.748 2 1 69 . 1 1 A 10 10 MET H H 622 8.972 8.286 0.686 2 1 70 . 1 1 A 10 10 MET HA H 622 3.938 4.398 -0.460 2 1 78 . 1 1 A 10 10 MET CA C 622 60.746 57.364 3.382 2 1 79 . 1 1 A 10 10 MET CB C 622 33.293 31.987 1.306 2 1 82 . 1 1 A 11 11 LYS H H 623 7.762 7.891 -0.129 2 1 83 . 1 1 A 11 11 LYS HA H 623 4.008 4.198 -0.190 2 1 89 . 1 1 A 11 11 LYS CA C 623 59.812 59.061 0.751 2 1 90 . 1 1 A 11 11 LYS CB C 623 32.369 32.708 -0.339 2 1 94 . 1 1 A 12 12 GLN H H 624 7.820 8.429 -0.609 2 1 95 . 1 1 A 12 12 GLN HA H 624 4.112 4.161 -0.049 2 1 102 . 1 1 A 12 12 GLN CA C 624 59.626 58.576 1.050 2 1 103 . 1 1 A 12 12 GLN CB C 624 30.316 29.095 1.221 2 1 105 . 1 1 A 13 13 PHE H H 625 8.269 8.087 0.182 2 1 106 . 1 1 A 13 13 PHE HA H 625 3.801 4.170 -0.369 2 1 114 . 1 1 A 13 13 PHE CA C 625 61.679 61.252 0.427 2 1 115 . 1 1 A 13 13 PHE CB C 625 40.770 39.346 1.424 2 1 119 . 1 1 A 14 14 LYS H H 626 8.514 8.109 0.405 2 1 120 . 1 1 A 14 14 LYS HA H 626 3.642 3.953 -0.311 2 1 126 . 1 1 A 14 14 LYS CA C 626 61.119 60.030 1.089 2 1 127 . 1 1 A 14 14 LYS CB C 626 32.369 32.443 -0.074 2 1 131 . 1 1 A 15 15 ASP H H 627 8.586 8.244 0.342 2 1 132 . 1 1 A 15 15 ASP HA H 627 4.293 4.329 -0.036 2 1 135 . 1 1 A 15 15 ASP CA C 627 57.385 57.719 -0.334 2 1 136 . 1 1 A 15 15 ASP CB C 627 39.650 41.467 -1.817 2 1 137 . 1 1 A 16 16 MET H H 628 7.744 7.768 -0.024 2 1 138 . 1 1 A 16 16 MET HA H 628 3.647 4.042 -0.395 2 1 146 . 1 1 A 16 16 MET CA C 628 59.626 58.419 1.207 2 1 147 . 1 1 A 16 16 MET CB C 628 31.050 32.295 -1.245 2 1 150 . 1 1 A 17 17 LEU H H 629 7.522 7.867 -0.345 2 1 151 . 1 1 A 17 17 LEU HA H 629 3.325 3.726 -0.401 2 1 160 . 1 1 A 17 17 LEU CA C 629 58.132 57.482 0.650 2 1 161 . 1 1 A 17 17 LEU CB C 629 39.837 41.002 -1.165 2 1 165 . 1 1 A 18 18 LEU H H 630 6.961 7.560 -0.599 2 1 166 . 1 1 A 18 18 LEU HA H 630 4.374 4.382 -0.008 2 1 175 . 1 1 A 18 18 LEU CA C 630 57.759 56.742 1.017 2 1 176 . 1 1 A 18 18 LEU CB C 630 42.824 41.946 0.878 2 1 180 . 1 1 A 19 19 GLU H H 631 8.539 8.008 0.531 2 1 181 . 1 1 A 19 19 GLU HA H 631 3.863 4.074 -0.211 2 1 186 . 1 1 A 19 19 GLU CA C 631 59.439 59.321 0.118 2 1 187 . 1 1 A 19 19 GLU CB C 631 30.876 29.681 1.195 2 1 189 . 1 1 A 20 20 ARG H H 632 8.380 7.561 0.819 2 1 190 . 1 1 A 20 20 ARG HA H 632 4.259 4.327 -0.068 2 1 197 . 1 1 A 20 20 ARG CA C 632 54.025 55.616 -1.591 2 1 198 . 1 1 A 20 20 ARG CB C 632 29.569 30.574 -1.005 2 1 201 . 1 1 A 21 21 GLY H H 633 7.683 7.753 -0.070 2 1 202 . 1 1 A 21 21 GLY HA2 H 633 3.830 3.921 -0.091 2 1 203 . 1 1 A 21 21 GLY CA C 633 47.118 46.693 0.425 2 1 204 . 1 1 A 22 22 VAL H H 634 8.098 8.082 0.016 2 1 205 . 1 1 A 22 22 VAL HA H 634 3.796 4.408 -0.612 2 1 213 . 1 1 A 22 22 VAL CA C 634 64.106 61.643 2.463 2 1 214 . 1 1 A 22 22 VAL CB C 634 30.876 29.666 1.210 2 1 217 . 1 1 A 23 23 SER H H 635 9.022 8.341 0.681 2 1 218 . 1 1 A 23 23 SER HA H 635 4.489 3.964 0.525 2 1 221 . 1 1 A 23 23 SER CA C 635 57.199 58.917 -1.718 2 1 222 . 1 1 A 23 23 SER CB C 635 64.479 63.201 1.278 2 1 223 . 1 1 A 24 24 ALA H H 636 8.918 8.330 0.588 2 1 224 . 1 1 A 24 24 ALA HA H 636 3.996 4.042 -0.046 2 1 228 . 1 1 A 24 24 ALA CA C 636 52.345 53.560 -1.215 2 1 229 . 1 1 A 24 24 ALA CB C 636 19.301 18.041 1.260 2 1 230 . 1 1 A 25 25 PHE H H 637 8.119 6.792 1.327 2 1 231 . 1 1 A 25 25 PHE HA H 637 4.702 4.826 -0.124 2 1 238 . 1 1 A 25 25 PHE CA C 637 56.639 55.862 0.777 2 1 239 . 1 1 A 25 25 PHE CB C 637 38.903 38.738 0.165 2 1 244 . 1 1 A 26 26 SER H H 638 7.800 8.139 -0.339 2 1 245 . 1 1 A 26 26 SER HA H 638 4.818 5.093 -0.275 2 1 248 . 1 1 A 26 26 SER CB C 638 64.666 66.665 -1.999 2 1 249 . 1 1 A 27 27 THR H H 639 8.881 8.438 0.443 2 1 250 . 1 1 A 27 27 THR HA H 639 4.943 4.781 0.162 2 1 255 . 1 1 A 27 27 THR CA C 639 59.252 60.821 -1.569 2 1 256 . 1 1 A 27 27 THR CB C 639 72.880 70.108 2.772 2 1 258 . 1 1 A 28 28 TRP H H 640 9.322 9.246 0.076 2 1 259 . 1 1 A 28 28 TRP HA H 640 3.552 4.077 -0.525 2 1 267 . 1 1 A 28 28 TRP CA C 640 60.186 60.826 -0.640 2 1 268 . 1 1 A 28 28 TRP CB C 640 29.948 29.605 0.343 2 1 274 . 1 1 A 29 29 GLU H H 641 8.839 7.797 1.042 2 1 275 . 1 1 A 29 29 GLU HA H 641 3.573 4.018 -0.445 2 1 280 . 1 1 A 29 29 GLU CA C 641 60.746 59.236 1.510 2 1 281 . 1 1 A 29 29 GLU CB C 641 29.196 29.625 -0.429 2 1 283 . 1 1 A 30 30 LYS H H 642 7.667 7.489 0.178 2 1 284 . 1 1 A 30 30 LYS HA H 642 4.118 4.074 0.044 2 1 291 . 1 1 A 30 30 LYS CA C 642 58.879 59.685 -0.806 2 1 292 . 1 1 A 30 30 LYS CB C 642 33.293 31.993 1.300 2 1 296 . 1 1 A 31 31 GLU H H 643 7.748 7.749 -0.001 2 1 297 . 1 1 A 31 31 GLU HA H 643 4.047 3.818 0.229 2 1 302 . 1 1 A 31 31 GLU CA C 643 56.265 58.945 -2.680 2 1 303 . 1 1 A 31 31 GLU CB C 643 31.623 29.143 2.480 2 1 305 . 1 1 A 32 32 LEU H H 644 7.218 7.373 -0.155 2 1 306 . 1 1 A 32 32 LEU HA H 644 3.140 3.276 -0.136 2 1 316 . 1 1 A 32 32 LEU CA C 644 58.132 57.756 0.376 2 1 317 . 1 1 A 32 32 LEU CB C 644 41.890 41.477 0.413 2 1 321 . 1 1 A 33 33 HIS H H 645 8.471 7.890 0.581 2 1 322 . 1 1 A 33 33 HIS HA H 645 4.005 4.166 -0.161 2 1 327 . 1 1 A 33 33 HIS CA C 645 58.505 59.094 -0.589 2 1 328 . 1 1 A 33 33 HIS CB C 645 28.449 28.647 -0.198 2 1 331 . 1 1 A 34 34 LYS H H 646 7.429 6.967 0.462 2 1 332 . 1 1 A 34 34 LYS HA H 646 3.816 3.783 0.033 2 1 340 . 1 1 A 34 34 LYS CA C 646 58.505 59.283 -0.778 2 1 341 . 1 1 A 34 34 LYS CB C 646 34.615 32.335 2.280 2 1 345 . 1 1 A 35 35 ILE H H 647 7.152 7.520 -0.368 2 1 346 . 1 1 A 35 35 ILE HA H 647 4.156 4.086 0.070 2 1 354 . 1 1 A 35 35 ILE CA C 647 61.492 62.796 -1.304 2 1 355 . 1 1 A 35 35 ILE CB C 647 40.957 38.277 2.680 2 1 358 . 1 1 A 36 36 VAL H H 648 6.892 8.130 -1.238 2 1 359 . 1 1 A 36 36 VAL HA H 648 2.231 3.532 -1.301 2 1 367 . 1 1 A 36 36 VAL CA C 648 63.733 65.411 -1.678 2 1 368 . 1 1 A 36 36 VAL CB C 648 31.436 30.944 0.492 2 1 371 . 1 1 A 37 37 PHE H H 649 7.254 7.773 -0.519 2 1 372 . 1 1 A 37 37 PHE HA H 649 4.629 4.308 0.321 2 1 378 . 1 1 A 37 37 PHE CA C 649 56.078 60.143 -4.065 2 1 379 . 1 1 A 37 37 PHE CB C 649 38.717 38.422 0.295 2 1 383 . 1 1 A 38 38 ASP H H 650 7.527 7.826 -0.299 2 1 384 . 1 1 A 38 38 ASP HA H 650 4.690 4.864 -0.174 2 1 387 . 1 1 A 38 38 ASP CA C 650 51.971 50.637 1.334 2 1 388 . 1 1 A 38 38 ASP CB C 650 44.055 42.623 1.432 2 1 389 . 1 1 A 39 39 PRO HA H 651 4.267 4.539 -0.272 2 1 395 . 1 1 A 39 39 PRO CA C 651 65.599 64.084 1.515 2 1 396 . 1 1 A 39 39 PRO CB C 651 32.556 32.143 0.413 2 1 399 . 1 1 A 40 40 ARG H H 652 9.454 8.702 0.752 2 1 400 . 1 1 A 40 40 ARG HA H 652 3.978 4.230 -0.252 2 1 408 . 1 1 A 40 40 ARG CA C 652 58.505 58.012 0.493 2 1 409 . 1 1 A 40 40 ARG CB C 652 30.129 29.440 0.689 2 1 412 . 1 1 A 41 41 TYR H H 653 8.320 7.956 0.364 2 1 413 . 1 1 A 41 41 TYR HA H 653 4.145 4.140 0.005 2 1 419 . 1 1 A 41 41 TYR CA C 653 61.119 60.247 0.872 2 1 420 . 1 1 A 41 41 TYR CB C 653 40.127 39.136 0.991 2 1 423 . 1 1 A 42 42 LEU H H 654 6.993 7.574 -0.581 2 1 424 . 1 1 A 42 42 LEU HA H 654 4.081 4.450 -0.369 2 1 433 . 1 1 A 42 42 LEU CA C 654 54.772 54.331 0.441 2 1 434 . 1 1 A 42 42 LEU CB C 654 41.890 41.960 -0.070 2 1 438 . 1 1 A 43 43 LEU H H 655 7.492 7.837 -0.345 2 1 439 . 1 1 A 43 43 LEU HA H 655 4.053 4.187 -0.134 2 1 449 . 1 1 A 43 43 LEU CA C 655 56.452 57.630 -1.178 2 1 450 . 1 1 A 43 43 LEU CB C 655 43.757 42.089 1.668 2 1 454 . 1 1 A 44 44 LEU H H 656 6.524 7.611 -1.087 2 1 455 . 1 1 A 44 44 LEU HA H 656 4.570 4.196 0.374 2 1 465 . 1 1 A 44 44 LEU CA C 656 51.971 54.507 -2.536 2 1 466 . 1 1 A 44 44 LEU CB C 656 45.437 41.870 3.567 2 1 470 . 1 1 A 45 45 ASN H H 657 8.812 8.745 0.067 2 1 471 . 1 1 A 45 45 ASN HA H 657 4.677 4.994 -0.317 2 1 476 . 1 1 A 45 45 ASN CA C 657 51.411 50.864 0.547 2 1 477 . 1 1 A 45 45 ASN CB C 657 36.482 38.667 -2.185 2 1 478 . 1 1 A 46 46 PRO HA H 658 4.678 4.238 0.440 2 1 484 . 1 1 A 46 46 PRO CB C 658 32.369 31.851 0.518 2 1 487 . 1 1 A 47 47 LYS H H 659 7.930 8.005 -0.075 2 1 488 . 1 1 A 47 47 LYS HA H 659 3.795 4.183 -0.388 2 1 494 . 1 1 A 47 47 LYS CA C 659 59.355 58.960 0.395 2 1 495 . 1 1 A 47 47 LYS CB C 659 32.369 33.073 -0.704 2 1 499 . 1 1 A 48 48 GLU H H 660 7.927 8.252 -0.325 2 1 500 . 1 1 A 48 48 GLU HA H 660 3.780 4.050 -0.270 2 1 505 . 1 1 A 48 48 GLU CA C 660 58.505 59.246 -0.741 2 1 506 . 1 1 A 48 48 GLU CB C 660 31.249 29.173 2.076 2 1 508 . 1 1 A 49 49 ARG H H 661 8.427 7.976 0.451 2 1 509 . 1 1 A 49 49 ARG HA H 661 3.792 3.929 -0.137 2 1 515 . 1 1 A 49 49 ARG CA C 661 59.626 58.635 0.991 2 1 516 . 1 1 A 49 49 ARG CB C 661 31.249 29.622 1.627 2 1 519 . 1 1 A 50 50 LYS H H 662 6.770 7.791 -1.021 2 1 520 . 1 1 A 50 50 LYS HA H 662 3.416 3.896 -0.480 2 1 529 . 1 1 A 50 50 LYS CA C 662 58.505 59.306 -0.801 2 1 530 . 1 1 A 50 50 LYS CB C 662 31.996 32.059 -0.063 2 1 534 . 1 1 A 51 51 GLN H H 663 7.507 7.821 -0.314 2 1 535 . 1 1 A 51 51 GLN HA H 663 4.006 4.100 -0.094 2 1 541 . 1 1 A 51 51 GLN CA C 663 59.252 58.618 0.634 2 1 542 . 1 1 A 51 51 GLN CB C 663 28.822 28.306 0.516 2 1 544 . 1 1 A 52 52 VAL H H 664 8.038 7.713 0.325 2 1 545 . 1 1 A 52 52 VAL HA H 664 3.640 3.722 -0.082 2 1 553 . 1 1 A 52 52 VAL CA C 664 66.533 66.182 0.351 2 1 554 . 1 1 A 52 52 VAL CB C 664 31.623 31.705 -0.082 2 1 557 . 1 1 A 53 53 PHE H H 665 8.756 8.136 0.620 2 1 558 . 1 1 A 53 53 PHE HA H 665 4.196 4.357 -0.161 2 1 564 . 1 1 A 53 53 PHE CA C 665 62.613 61.591 1.022 2 1 565 . 1 1 A 53 53 PHE CB C 665 40.397 39.346 1.051 2 1 568 . 1 1 A 54 54 ASP H H 666 9.000 8.288 0.712 2 1 569 . 1 1 A 54 54 ASP HA H 666 4.264 4.037 0.227 2 1 572 . 1 1 A 54 54 ASP CA C 666 57.572 57.176 0.396 2 1 573 . 1 1 A 54 54 ASP CB C 666 39.837 40.842 -1.005 2 1 574 . 1 1 A 55 55 GLN H H 667 7.619 8.010 -0.391 2 1 575 . 1 1 A 55 55 GLN HA H 667 4.027 4.112 -0.085 2 1 581 . 1 1 A 55 55 GLN CA C 667 58.692 58.569 0.123 2 1 582 . 1 1 A 55 55 GLN CB C 667 28.822 28.803 0.019 2 1 584 . 1 1 A 56 56 TYR H H 668 8.525 7.967 0.558 2 1 585 . 1 1 A 56 56 TYR HA H 668 4.095 4.195 -0.100 2 1 592 . 1 1 A 56 56 TYR CA C 668 61.306 61.334 -0.028 2 1 593 . 1 1 A 56 56 TYR CB C 668 39.277 38.701 0.576 2 1 596 . 1 1 A 57 57 VAL H H 669 8.518 8.123 0.395 2 1 597 . 1 1 A 57 57 VAL HA H 669 3.076 3.570 -0.494 2 1 605 . 1 1 A 57 57 VAL CA C 669 66.720 65.979 0.741 2 1 606 . 1 1 A 57 57 VAL CB C 669 31.788 31.069 0.719 2 1 609 . 1 1 A 58 58 LYS H H 670 7.401 7.636 -0.235 2 1 610 . 1 1 A 58 58 LYS HA H 670 3.991 4.025 -0.034 2 1 616 . 1 1 A 58 58 LYS CA C 670 58.505 59.315 -0.810 2 1 617 . 1 1 A 58 58 LYS CB C 670 32.929 32.381 0.548 2 1 621 . 1 1 A 59 59 THR H H 671 7.976 7.629 0.347 2 1 622 . 1 1 A 59 59 THR HA H 671 3.960 3.914 0.046 2 1 627 . 1 1 A 59 59 THR CA C 671 65.599 65.190 0.409 2 1 628 . 1 1 A 59 59 THR CB C 671 69.327 68.822 0.505 2 1 630 . 1 1 A 60 60 ARG H H 672 8.262 7.996 0.266 2 1 631 . 1 1 A 60 60 ARG HA H 672 3.889 3.832 0.057 2 1 639 . 1 1 A 60 60 ARG CA C 672 57.572 59.238 -1.666 2 1 640 . 1 1 A 60 60 ARG CB C 672 29.584 29.557 0.027 2 1 643 . 1 1 A 61 61 ALA H H 673 7.955 7.786 0.169 2 1 644 . 1 1 A 61 61 ALA HA H 673 3.816 4.132 -0.316 2 1 648 . 1 1 A 61 61 ALA CA C 673 55.332 55.004 0.328 2 1 649 . 1 1 A 61 61 ALA CB C 673 18.566 18.401 0.165 2 1 650 . 1 1 A 62 62 GLU H H 674 7.286 7.874 -0.588 2 1 651 . 1 1 A 62 62 GLU HA H 674 4.029 3.993 0.036 2 1 656 . 1 1 A 62 62 GLU CA C 674 58.692 59.630 -0.938 2 1 657 . 1 1 A 62 62 GLU CB C 674 29.575 29.350 0.225 2 1 659 . 1 1 A 63 63 GLU H H 675 7.851 7.717 0.134 2 1 660 . 1 1 A 63 63 GLU HA H 675 4.031 4.130 -0.099 2 1 664 . 1 1 A 63 63 GLU CA C 675 58.879 59.135 -0.256 2 1 665 . 1 1 A 63 63 GLU CB C 675 30.316 29.662 0.654 2 1 667 . 1 1 A 64 64 GLU H H 676 8.266 8.601 -0.335 2 1 668 . 1 1 A 64 64 GLU HA H 676 4.026 4.141 -0.115 2 1 673 . 1 1 A 64 64 GLU CA C 676 58.879 58.776 0.103 2 1 674 . 1 1 A 64 64 GLU CB C 676 30.135 28.909 1.226 2 1 676 . 1 1 A 65 65 ARG H H 677 7.906 8.058 -0.152 2 1 677 . 1 1 A 65 65 ARG HA H 677 4.093 4.134 -0.041 2 1 683 . 1 1 A 65 65 ARG CA C 677 58.132 58.772 -0.640 2 1 684 . 1 1 A 65 65 ARG CB C 677 30.695 30.175 0.520 2 1 687 . 1 1 A 66 66 ARG H H 678 7.801 7.920 -0.119 2 1 688 . 1 1 A 66 66 ARG HA H 678 4.094 4.124 -0.030 2 1 693 . 1 1 A 66 66 ARG CA C 678 57.759 58.354 -0.595 2 1 694 . 1 1 A 66 66 ARG CB C 678 31.063 29.961 1.102 2 1 697 . 1 1 A 67 67 GLU H H 679 8.092 7.831 0.261 2 1 698 . 1 1 A 67 67 GLU HA H 679 4.110 4.286 -0.176 2 1 702 . 1 1 A 67 67 GLU CA C 679 57.385 58.149 -0.764 2 1 703 . 1 1 A 67 67 GLU CB C 679 30.135 30.382 -0.247 2 1 705 . 1 1 A 68 68 LYS H H 680 8.075 7.903 0.172 2 1 706 . 1 1 A 68 68 LYS HA H 680 4.198 4.409 -0.211 2 1 711 . 1 1 A 68 68 LYS CA C 680 56.825 56.366 0.459 2 1 712 . 1 1 A 68 68 LYS CB C 680 32.929 32.922 0.007 2 1 715 . 1 1 A 69 69 LYS H H 681 8.130 7.934 0.196 2 1 716 . 1 1 A 69 69 LYS HA H 681 4.222 4.184 0.038 2 1 721 . 1 1 A 69 69 LYS CA C 681 56.639 57.625 -0.986 2 1 722 . 1 1 A 69 69 LYS CB C 681 33.303 32.140 1.163 2 1 725 . 1 1 A 70 70 ASN H H 682 8.334 8.481 -0.147 2 1 726 . 1 1 A 70 70 ASN HA H 682 4.638 4.653 -0.015 2 1 730 . 1 1 A 70 70 ASN CA C 682 53.465 54.039 -0.574 2 1 731 . 1 1 A 70 70 ASN CB C 682 39.277 38.399 0.878 2 2 1 . 1 1 A 2 2 ALA HA H 614 4.300 4.146 0.154 2 2 5 . 1 1 A 3 3 MET H H 615 8.561 8.366 0.195 2 2 6 . 1 1 A 3 3 MET HA H 615 4.395 4.642 -0.247 2 2 8 . 1 1 A 3 3 MET N N 615 120.395 116.988 3.407 2 2 9 . 1 1 A 4 4 GLY H H 616 8.499 8.391 0.108 2 2 10 . 1 1 A 4 4 GLY HA2 H 616 3.972 4.097 -0.125 2 2 11 . 1 1 A 4 4 GLY N N 616 110.000 110.076 -0.076 2 2 12 . 1 1 A 5 5 SER H H 617 8.467 8.453 0.014 2 2 13 . 1 1 A 5 5 SER HA H 617 4.362 4.467 -0.105 2 2 16 . 1 1 A 5 5 SER N N 617 117.949 115.678 2.271 2 2 17 . 1 1 A 6 6 LEU H H 618 8.786 8.216 0.570 2 2 18 . 1 1 A 6 6 LEU HA H 618 3.944 4.133 -0.189 2 2 27 . 1 1 A 6 6 LEU N N 618 124.471 122.104 2.367 2 2 28 . 1 1 A 7 7 GLU H H 619 8.702 8.390 0.312 2 2 29 . 1 1 A 7 7 GLU HA H 619 3.839 3.977 -0.138 2 2 33 . 1 1 A 7 7 GLU N N 619 118.153 118.828 -0.675 2 2 34 . 1 1 A 8 8 ALA H H 620 7.933 8.212 -0.279 2 2 35 . 1 1 A 8 8 ALA HA H 620 4.131 4.094 0.037 2 2 39 . 1 1 A 8 8 ALA N N 620 123.248 122.114 1.134 2 2 40 . 1 1 A 9 9 ARG H H 621 8.371 7.747 0.624 2 2 41 . 1 1 A 9 9 ARG HA H 621 4.047 4.136 -0.089 2 2 49 . 1 1 A 9 9 ARG N N 621 120.395 119.153 1.242 2 2 51 . 1 1 A 10 10 MET H H 622 8.967 8.286 0.681 2 2 52 . 1 1 A 10 10 MET HA H 622 3.954 4.398 -0.444 2 2 56 . 1 1 A 10 10 MET N N 622 118.764 118.286 0.478 2 2 57 . 1 1 A 11 11 LYS H H 623 7.750 7.891 -0.141 2 2 58 . 1 1 A 11 11 LYS HA H 623 4.009 4.198 -0.189 2 2 61 . 1 1 A 11 11 LYS N N 623 120.802 120.723 0.079 2 2 62 . 1 1 A 12 12 GLN H H 624 7.812 8.429 -0.617 2 2 63 . 1 1 A 12 12 GLN HA H 624 4.113 4.161 -0.048 2 2 70 . 1 1 A 12 12 GLN N N 624 117.541 118.481 -0.940 2 2 72 . 1 1 A 13 13 PHE H H 625 8.268 8.087 0.181 2 2 73 . 1 1 A 13 13 PHE HA H 625 3.813 4.170 -0.357 2 2 81 . 1 1 A 13 13 PHE N N 625 120.395 122.749 -2.354 2 2 82 . 1 1 A 14 14 LYS H H 626 8.510 8.109 0.401 2 2 83 . 1 1 A 14 14 LYS HA H 626 3.637 3.953 -0.316 2 2 89 . 1 1 A 14 14 LYS N N 626 120.395 119.074 1.321 2 2 90 . 1 1 A 15 15 ASP H H 627 8.594 8.244 0.350 2 2 91 . 1 1 A 15 15 ASP HA H 627 4.299 4.329 -0.030 2 2 94 . 1 1 A 15 15 ASP N N 627 120.851 119.616 1.235 2 2 95 . 1 1 A 16 16 MET H H 628 7.744 7.768 -0.024 2 2 96 . 1 1 A 16 16 MET HA H 628 3.651 4.042 -0.391 2 2 104 . 1 1 A 16 16 MET N N 628 121.210 118.676 2.534 2 2 105 . 1 1 A 17 17 LEU H H 629 7.527 7.867 -0.340 2 2 106 . 1 1 A 17 17 LEU HA H 629 3.334 3.726 -0.392 2 2 115 . 1 1 A 17 17 LEU N N 629 118.153 119.121 -0.968 2 2 116 . 1 1 A 18 18 LEU H H 630 6.955 7.560 -0.605 2 2 117 . 1 1 A 18 18 LEU HA H 630 4.358 4.382 -0.024 2 2 126 . 1 1 A 18 18 LEU N N 630 117.083 119.772 -2.689 2 2 127 . 1 1 A 19 19 GLU H H 631 8.530 8.008 0.522 2 2 128 . 1 1 A 19 19 GLU HA H 631 3.868 4.074 -0.206 2 2 133 . 1 1 A 19 19 GLU N N 631 121.414 119.120 2.294 2 2 134 . 1 1 A 20 20 ARG H H 632 8.374 7.561 0.813 2 2 135 . 1 1 A 20 20 ARG HA H 632 4.278 4.327 -0.049 2 2 142 . 1 1 A 20 20 ARG N N 632 113.465 116.539 -3.074 2 2 144 . 1 1 A 21 21 GLY H H 633 7.675 7.753 -0.078 2 2 145 . 1 1 A 21 21 GLY HA2 H 633 3.837 3.921 -0.084 2 2 146 . 1 1 A 21 21 GLY N N 633 107.554 108.235 -0.681 2 2 147 . 1 1 A 22 22 VAL H H 634 8.096 8.082 0.014 2 2 148 . 1 1 A 22 22 VAL HA H 634 3.806 4.408 -0.602 2 2 156 . 1 1 A 22 22 VAL N N 634 121.414 119.847 1.567 2 2 157 . 1 1 A 23 23 SER H H 635 9.014 8.341 0.673 2 2 158 . 1 1 A 23 23 SER HA H 635 4.494 3.964 0.530 2 2 161 . 1 1 A 23 23 SER N N 635 126.509 121.316 5.193 2 2 162 . 1 1 A 24 24 ALA H H 636 8.919 8.330 0.589 2 2 163 . 1 1 A 24 24 ALA HA H 636 4.000 4.042 -0.042 2 2 167 . 1 1 A 24 24 ALA N N 636 126.713 130.669 -3.956 2 2 168 . 1 1 A 25 25 PHE H H 637 8.120 6.792 1.328 2 2 169 . 1 1 A 25 25 PHE HA H 637 4.734 4.826 -0.092 2 2 176 . 1 1 A 25 25 PHE N N 637 117.541 113.654 3.887 2 2 177 . 1 1 A 26 26 SER H H 638 7.795 8.139 -0.344 2 2 178 . 1 1 A 26 26 SER HA H 638 4.829 5.093 -0.264 2 2 181 . 1 1 A 26 26 SER N N 638 117.133 115.142 1.991 2 2 182 . 1 1 A 27 27 THR H H 639 8.880 8.438 0.442 2 2 183 . 1 1 A 27 27 THR HA H 639 4.935 4.781 0.154 2 2 188 . 1 1 A 27 27 THR N N 639 111.426 115.407 -3.981 2 2 189 . 1 1 A 28 28 TRP H H 640 9.317 9.246 0.071 2 2 190 . 1 1 A 28 28 TRP HA H 640 3.558 4.077 -0.519 2 2 197 . 1 1 A 28 28 TRP N N 640 123.452 130.202 -6.750 2 2 199 . 1 1 A 29 29 GLU H H 641 8.823 7.797 1.026 2 2 200 . 1 1 A 29 29 GLU HA H 641 3.576 4.018 -0.442 2 2 203 . 1 1 A 29 29 GLU N N 641 113.668 119.036 -5.368 2 2 204 . 1 1 A 30 30 LYS H H 642 7.661 7.489 0.172 2 2 205 . 1 1 A 30 30 LYS HA H 642 4.125 4.074 0.051 2 2 211 . 1 1 A 30 30 LYS N N 642 118.560 119.565 -1.005 2 2 212 . 1 1 A 31 31 GLU H H 643 7.735 7.749 -0.014 2 2 213 . 1 1 A 31 31 GLU HA H 643 4.049 3.818 0.231 2 2 218 . 1 1 A 31 31 GLU N N 643 115.503 119.987 -4.484 2 2 219 . 1 1 A 32 32 LEU H H 644 7.210 7.373 -0.163 2 2 220 . 1 1 A 32 32 LEU HA H 644 3.144 3.276 -0.132 2 2 230 . 1 1 A 32 32 LEU N N 644 121.210 121.705 -0.495 2 2 231 . 1 1 A 33 33 HIS H H 645 8.465 7.890 0.575 2 2 232 . 1 1 A 33 33 HIS HA H 645 4.011 4.166 -0.155 2 2 236 . 1 1 A 33 33 HIS N N 645 114.280 116.853 -2.573 2 2 237 . 1 1 A 34 34 LYS H H 646 7.426 6.967 0.459 2 2 238 . 1 1 A 34 34 LYS HA H 646 3.808 3.783 0.025 2 2 244 . 1 1 A 34 34 LYS N N 646 117.541 120.965 -3.424 2 2 245 . 1 1 A 35 35 ILE H H 647 7.152 7.520 -0.368 2 2 246 . 1 1 A 35 35 ILE HA H 647 4.159 4.086 0.073 2 2 254 . 1 1 A 35 35 ILE N N 647 132.013 115.325 16.688 2 2 255 . 1 1 A 36 36 VAL H H 648 6.893 8.130 -1.237 2 2 256 . 1 1 A 36 36 VAL HA H 648 2.232 3.532 -1.300 2 2 264 . 1 1 A 36 36 VAL N N 648 118.886 119.568 -0.682 2 2 265 . 1 1 A 37 37 PHE H H 649 7.244 7.773 -0.529 2 2 266 . 1 1 A 37 37 PHE HA H 649 4.629 4.308 0.321 2 2 271 . 1 1 A 37 37 PHE N N 649 115.707 119.772 -4.065 2 2 272 . 1 1 A 38 38 ASP H H 650 7.523 7.826 -0.303 2 2 273 . 1 1 A 38 38 ASP HA H 650 4.699 4.864 -0.165 2 2 276 . 1 1 A 38 38 ASP N N 650 127.325 120.092 7.233 2 2 277 . 1 1 A 39 39 PRO HA H 651 4.268 4.539 -0.271 2 2 283 . 1 1 A 40 40 ARG H H 652 9.450 8.702 0.748 2 2 284 . 1 1 A 40 40 ARG HA H 652 3.979 4.230 -0.251 2 2 292 . 1 1 A 40 40 ARG N N 652 118.153 117.262 0.891 2 2 294 . 1 1 A 41 41 TYR H H 653 8.314 7.956 0.358 2 2 295 . 1 1 A 41 41 TYR HA H 653 4.158 4.140 0.018 2 2 300 . 1 1 A 41 41 TYR N N 653 121.006 121.389 -0.383 2 2 301 . 1 1 A 42 42 LEU H H 654 6.988 7.574 -0.586 2 2 302 . 1 1 A 42 42 LEU HA H 654 4.092 4.450 -0.358 2 2 311 . 1 1 A 42 42 LEU N N 654 111.630 118.948 -7.318 2 2 312 . 1 1 A 43 43 LEU H H 655 7.483 7.837 -0.354 2 2 313 . 1 1 A 43 43 LEU HA H 655 4.044 4.187 -0.143 2 2 323 . 1 1 A 43 43 LEU N N 655 116.726 119.652 -2.926 2 2 324 . 1 1 A 44 44 LEU H H 656 6.517 7.611 -1.094 2 2 325 . 1 1 A 44 44 LEU HA H 656 4.569 4.196 0.373 2 2 335 . 1 1 A 44 44 LEU N N 656 114.076 118.671 -4.595 2 2 336 . 1 1 A 45 45 ASN H H 657 8.807 8.745 0.062 2 2 337 . 1 1 A 45 45 ASN HA H 657 4.677 4.994 -0.317 2 2 342 . 1 1 A 45 45 ASN N N 657 119.783 118.977 0.806 2 2 347 . 1 1 A 47 47 LYS H H 659 7.926 8.005 -0.079 2 2 348 . 1 1 A 47 47 LYS HA H 659 3.801 4.183 -0.382 2 2 353 . 1 1 A 47 47 LYS N N 659 118.599 117.395 1.204 2 2 354 . 1 1 A 48 48 GLU H H 660 7.923 8.252 -0.329 2 2 355 . 1 1 A 48 48 GLU HA H 660 3.777 4.050 -0.273 2 2 360 . 1 1 A 48 48 GLU N N 660 121.210 118.839 2.371 2 2 361 . 1 1 A 49 49 ARG H H 661 8.416 7.976 0.440 2 2 362 . 1 1 A 49 49 ARG HA H 661 3.778 3.929 -0.151 2 2 368 . 1 1 A 49 49 ARG N N 661 117.337 120.075 -2.738 2 2 370 . 1 1 A 50 50 LYS H H 662 6.760 7.791 -1.031 2 2 371 . 1 1 A 50 50 LYS HA H 662 3.431 3.896 -0.465 2 2 377 . 1 1 A 50 50 LYS N N 662 116.592 119.634 -3.042 2 2 378 . 1 1 A 51 51 GLN H H 663 7.503 7.821 -0.318 2 2 379 . 1 1 A 51 51 GLN HA H 663 4.010 4.100 -0.090 2 2 385 . 1 1 A 51 51 GLN N N 663 118.560 117.456 1.104 2 2 387 . 1 1 A 52 52 VAL H H 664 8.035 7.713 0.322 2 2 388 . 1 1 A 52 52 VAL HA H 664 3.653 3.722 -0.069 2 2 396 . 1 1 A 52 52 VAL N N 664 119.172 121.326 -2.154 2 2 397 . 1 1 A 53 53 PHE H H 665 8.740 8.136 0.604 2 2 398 . 1 1 A 53 53 PHE HA H 665 4.217 4.357 -0.140 2 2 403 . 1 1 A 53 53 PHE N N 665 122.433 120.889 1.544 2 2 404 . 1 1 A 54 54 ASP H H 666 9.001 8.288 0.713 2 2 405 . 1 1 A 54 54 ASP HA H 666 4.262 4.037 0.225 2 2 408 . 1 1 A 54 54 ASP N N 666 119.172 119.392 -0.220 2 2 409 . 1 1 A 55 55 GLN H H 667 7.616 8.010 -0.394 2 2 410 . 1 1 A 55 55 GLN HA H 667 4.026 4.112 -0.086 2 2 416 . 1 1 A 55 55 GLN N N 667 119.769 118.655 1.114 2 2 418 . 1 1 A 56 56 TYR H H 668 8.520 7.967 0.553 2 2 419 . 1 1 A 56 56 TYR HA H 668 4.105 4.195 -0.090 2 2 426 . 1 1 A 56 56 TYR N N 668 123.860 123.124 0.736 2 2 427 . 1 1 A 57 57 VAL H H 669 8.517 8.123 0.394 2 2 428 . 1 1 A 57 57 VAL HA H 669 3.085 3.570 -0.485 2 2 436 . 1 1 A 57 57 VAL N N 669 118.153 118.906 -0.753 2 2 437 . 1 1 A 58 58 LYS H H 670 7.393 7.636 -0.243 2 2 438 . 1 1 A 58 58 LYS HA H 670 4.022 4.025 -0.003 2 2 444 . 1 1 A 58 58 LYS N N 670 118.968 121.482 -2.514 2 2 445 . 1 1 A 59 59 THR H H 671 7.971 7.629 0.342 2 2 446 . 1 1 A 59 59 THR HA H 671 3.965 3.914 0.051 2 2 451 . 1 1 A 59 59 THR N N 671 113.668 113.970 -0.302 2 2 452 . 1 1 A 60 60 ARG H H 672 8.248 7.996 0.252 2 2 453 . 1 1 A 60 60 ARG HA H 672 3.886 3.832 0.054 2 2 461 . 1 1 A 60 60 ARG N N 672 122.229 120.595 1.634 2 2 463 . 1 1 A 61 61 ALA H H 673 7.940 7.786 0.154 2 2 464 . 1 1 A 61 61 ALA HA H 673 3.826 4.132 -0.306 2 2 468 . 1 1 A 61 61 ALA N N 673 121.414 120.724 0.690 2 2 469 . 1 1 A 62 62 GLU H H 674 7.610 7.874 -0.264 2 2 470 . 1 1 A 62 62 GLU HA H 674 4.034 3.993 0.041 2 2 475 . 1 1 A 62 62 GLU N N 674 116.930 117.911 -0.981 2 2 476 . 1 1 A 63 63 GLU H H 675 7.844 7.717 0.127 2 2 477 . 1 1 A 63 63 GLU HA H 675 3.996 4.130 -0.134 2 2 481 . 1 1 A 63 63 GLU N N 675 119.783 119.640 0.143 2 2 482 . 1 1 A 64 64 GLU H H 676 8.262 8.601 -0.339 2 2 483 . 1 1 A 64 64 GLU HA H 676 4.026 4.141 -0.115 2 2 488 . 1 1 A 64 64 GLU N N 676 119.579 119.142 0.437 2 2 489 . 1 1 A 65 65 ARG H H 677 7.902 8.058 -0.156 2 2 490 . 1 1 A 65 65 ARG HA H 677 4.104 4.134 -0.030 2 2 496 . 1 1 A 65 65 ARG N N 677 118.968 120.270 -1.302 2 2 497 . 1 1 A 66 66 ARG H H 678 7.801 7.920 -0.119 2 2 498 . 1 1 A 66 66 ARG HA H 678 4.099 4.124 -0.025 2 2 503 . 1 1 A 66 66 ARG N N 678 119.783 117.990 1.793 2 2 504 . 1 1 A 67 67 GLU H H 679 8.097 7.831 0.266 2 2 505 . 1 1 A 67 67 GLU HA H 679 4.118 4.286 -0.168 2 2 509 . 1 1 A 67 67 GLU N N 679 120.395 118.397 1.998 2 2 510 . 1 1 A 68 68 LYS H H 680 8.060 7.903 0.157 2 2 511 . 1 1 A 68 68 LYS HA H 680 4.181 4.409 -0.228 2 2 515 . 1 1 A 68 68 LYS N N 680 121.210 117.824 3.386 2 2 516 . 1 1 A 69 69 LYS H H 681 8.129 7.934 0.195 2 2 517 . 1 1 A 69 69 LYS HA H 681 4.208 4.184 0.024 2 2 521 . 1 1 A 69 69 LYS N N 681 121.821 118.948 2.873 2 2 522 . 1 1 A 70 70 ASN H H 682 8.333 8.481 -0.148 2 2 523 . 1 1 A 70 70 ASN HA H 682 4.641 4.653 -0.012 2 2 528 . 1 1 A 70 70 ASN N N 682 119.783 119.363 0.420 2 stop_ save_