NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | type | subsubtype |
6787 | 1jjg | 5077 | cing | recoord | 1-original | 7 | chemical shift | format 3 |
################################################################### # Chemical Shift Ambiguity Code Definitions # # # # Codes Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # "# 9 Ambiguous, specific ambiguity not defined #" # # ################################################################### # INSTRUCTIONS # 1) Replace the @-signs with appropriate values. # 2) Text comments concerning the assignments can be # supplied in the full deposition. # 3) Feel free to add or delete rows to the table as needed. # The row numbers (_Atom_shift_assign_ID values) will be # re-assigned to sequential values by BMRB # The atom table chosen for this sequence is: loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code # #Atom Residue #shift Seq Residue Atom Atom Shift/ Error/ Ambiguity #assign code Label Name Type ppm ppm Code #--------------------------------------------------------------- # 2 1 MET HA H 4.56 0.01 1 8 1 MET C C 175.50 0.1 1 14 2 THR H H 7.81 0.01 1 20 2 THR CA C 63.22 0.1 1 21 2 THR CB C 70.62 0.1 1 23 2 THR N N 120.50 0.1 1 36 4 ILE HA H 4.23 0.01 1 37 4 ILE HB H 1.84 0.01 1 38 4 ILE HG12 H 1.53 0.01 2 39 4 ILE HG13 H 1.21 0.01 4 40 4 ILE HG2 H 0.91 0.01 4 41 4 ILE HD1 H 0.91 0.01 4 42 4 ILE C C 175.6 0.1 1 43 4 ILE CA C 60.88 0.1 1 44 4 ILE CB C 38.48 0.1 1 45 4 ILE CG1 C 27.27 0.1 1 46 4 ILE CG2 C 17.24 0.1 1 47 4 ILE CD1 C 12.69 0.1 1 48 4 ILE N N 128.1 0.1 1 49 5 LYS H H 8.53 0.01 1 61 5 LYS CA C 54.10 0.1 1 62 5 LYS CB C 37.71 0.1 1 75 6 PRO C C 176.20 0.1 1 81 7 SER H H 8.01 0.01 1 87 7 SER CA C 59.97 0.1 1 88 7 SER CB C 64.89 0.1 1 89 7 SER N N 122.00 0.1 1 91 8 SER HA H 4.29 0.01 1 129 10 PRO C C 176.00 0.1 1 135 11 ARG H H 7.99 0.01 1 149 11 ARG CA C 57.49 0.1 1 150 11 ARG CB C 31.64 0.1 1 154 11 ARG N N 126.30 0.1 1 165 12 PRO C C 176.70 0.1 1 171 13 ARG H H 8.44 0.01 1 172 13 ARG HA H 4.35 0.01 1 184 13 ARG C C 176.10 0.1 1 185 13 ARG CA C 55.98 0.1 1 186 13 ARG CB C 31.08 0.1 1 190 13 ARG N N 122.00 0.1 1 194 14 LYS H H 8.42 0.01 1 195 14 LYS HA H 4.35 0.01 1 205 14 LYS C C 175.40 0.1 1 206 14 LYS CA C 56.25 0.1 1 207 14 LYS CB C 33.15 0.1 1 211 14 LYS N N 123.50 0.1 1 213 15 ASN H H 8.09 0.01 1 220 15 ASN CA C 54.74 0.1 1 221 15 ASN CB C 40.38 0.1 1 223 15 ASN N N 125.70 0.1 1 245 17 ASN HA H 4.83 0.01 1 250 17 ASN C C 174.70 0.1 1 256 18 ILE H H 8.29 0.01 1 257 18 ILE HA H 4.22 0.01 1 258 18 ILE HB H 1.89 0.01 1 259 18 ILE HG12 H 1.46 0.01 1 260 18 ILE HG13 H 1.20 0.01 1 261 18 ILE HG2 H 0.91 0.01 1 262 18 ILE HD1 H 0.90 0.01 1 263 18 ILE C C 175.80 0.1 1 264 18 ILE CA C 61.12 0.1 1 265 18 ILE CB C 38.89 0.1 1 266 18 ILE CG1 C 17.51 0.1 1 267 18 ILE CG2 C 27.04 0.1 1 268 18 ILE CD1 C 12.96 0.1 1 269 18 ILE N N 122.10 0.1 1 270 19 LYS H H 8.39 0.01 1 271 19 LYS HA H 4.40 0.01 1 281 19 LYS C C 176.10 0.1 1 282 19 LYS CA C 56.24 0.1 1 283 19 LYS CB C 33.08 0.1 1 287 19 LYS N N 126.20 0.1 1 289 20 VAL H H 8.26 0.01 1 295 20 VAL CA C 62.25 0.1 1 296 20 VAL CB C 32.92 0.1 1 299 20 VAL N N 122.60 0.1 1 313 22 THR HA H 3.80 0.01 1 314 22 THR HB H 4.15 0.01 1 316 22 THR HG2 H 1.27 0.01 1 317 22 THR C C 170.50 0.1 1 318 22 THR CA C 69.35 0.1 1 319 22 THR CB C 61.74 0.1 1 320 22 THR CG2 C 21.31 0.1 1 322 23 TYR H H 8.23 0.01 1 332 23 TYR CA C 59.70 0.1 1 333 23 TYR CB C 39.13 0.1 1 340 23 TYR N N 128.50 0.1 1 342 24 ARG HA H 4.42 0.01 1 354 24 ARG C C 175.90 0.1 1 364 25 THR H H 8.27 0.01 1 365 25 THR HA H 4.53 0.01 1 366 25 THR HB H 4.27 0.01 1 368 25 THR HG2 H 1.26 0.01 1 369 25 THR C C 174.20 0.1 1 370 25 THR CA C 61.74 0.1 1 371 25 THR CB C 69.72 0.1 1 372 25 THR CG2 C 21.54 0.1 1 373 25 THR N N 115.70 0.1 1 374 26 SER H H 8.54 0.01 1 375 26 SER HA H 4.55 0.01 1 376 26 SER HB2 H 3.92 0.01 1 379 26 SER C C 174.30 0.1 1 380 26 SER CA C 58.29 0.1 1 381 26 SER CB C 64.04 0.1 1 382 26 SER N N 118.80 0.1 1 383 27 ALA H H 8.46 0.01 1 384 27 ALA HA H 4.44 0.01 1 385 27 ALA HB H 1.43 0.01 1 386 27 ALA C C 177.90 0.1 1 387 27 ALA CA C 52.94 0.1 1 388 27 ALA CB C 19.15 0.1 1 389 27 ALA N N 126.10 0.1 1 390 28 MET H H 8.35 0.01 1 391 28 MET HA H 4.55 0.01 1 392 28 MET HB2 H 2.04 0.01 1 393 28 MET HB3 H 2.17 0.01 1 397 28 MET C C 176.2 0.1 1 398 28 MET CA C 55.62 0.1 1 399 28 MET CB C 32.85 0.1 1 400 28 MET CG C 32.13 0.1 1 402 28 MET N N 118.90 0.1 1 403 29 ASP H H 8.22 0.01 1 404 29 ASP HA H 4.65 0.01 1 405 29 ASP HB2 H 2.76 0.01 1 407 29 ASP C C 175.7 0.1 1 408 29 ASP CA C 54.45 0.1 1 409 29 ASP CB C 41.25 0.1 1 411 29 ASP N N 121.60 0.1 1 412 30 LEU H H 8.10 0.01 1 413 30 LEU HA H 4.14 0.01 1 414 30 LEU HB2 H 1.12 0.01 2 416 30 LEU HG H -0.16 0.01 4 417 30 LEU HD1 H 0.73 0.01 4 418 30 LEU HD2 H -0.48 0.01 2 419 30 LEU C C 175.5 0.1 1 420 30 LEU CA C 53.05 0.1 1 421 30 LEU CB C 41.08 0.1 1 422 30 LEU CG C 24.64 0.1 4 424 30 LEU CD2 C 22.37 0.1 2 425 30 LEU N N 122.30 0.1 1 426 31 SER H H 7.83 0.01 1 427 31 SER HA H 4.67 0.01 1 428 31 SER HB2 H 3.87 0.01 2 429 31 SER HB3 H 3.87 0.01 2 432 31 SER CA C 56.42 0.1 1 433 31 SER CB C 62.97 0.1 1 434 31 SER N N 115.80 0.1 1 435 32 PRO HA H 3.94 0.01 1 436 32 PRO HB2 H 2.28 0.01 2 437 32 PRO HB3 H 1.97 0.01 2 438 32 PRO HG2 H 1.88 0.01 2 439 32 PRO HG3 H 2.33 0.01 2 440 32 PRO HD2 H 3.72 0.01 2 441 32 PRO HD3 H 3.88 0.01 2 442 32 PRO C C 177.1 0.1 1 443 32 PRO CA C 64.45 0.1 1 444 32 PRO CB C 31.24 0.1 1 445 32 PRO CG C 28.44 0.1 1 446 32 PRO CD C 51.03 0.1 1 448 33 GLY H H 9.44 0.01 1 449 33 GLY HA2 H 4.49 0.01 2 450 33 GLY HA3 H 3.58 0.01 2 451 33 GLY C C 173.90 0.1 1 452 33 GLY CA C 45.02 0.1 1 453 33 GLY N N 113.70 0.1 1 454 34 SER H H 8.10 0.01 1 455 34 SER HA H 4.31 0.01 1 456 34 SER HB2 H 3.90 0.01 2 457 34 SER HB3 H 4.03 0.01 2 459 34 SER C C 173.10 0.1 1 460 34 SER CA C 58.84 0.1 1 461 34 SER CB C 64.37 0.1 1 462 34 SER N N 116.70 0.1 1 463 35 VAL H H 8.10 0.01 1 464 35 VAL HA H 5.09 0.01 1 465 35 VAL HB H 1.65 0.01 1 466 35 VAL HG1 H 0.63 0.01 2 467 35 VAL HG2 H 0.63 0.01 2 468 35 VAL C C 176.10 0.1 1 469 35 VAL CA C 61.21 0.1 1 470 35 VAL CB C 33.14 0.1 1 471 35 VAL CG1 C 20.83 0.1 2 472 35 VAL CG2 C 20.83 0.1 2 473 35 VAL N N 122.20 0.1 1 474 36 HIS H H 8.76 0.01 1 475 36 HIS HA H 4.82 0.01 1 476 36 HIS HB2 H 2.40 0.01 2 477 36 HIS HB3 H 3.37 0.01 2 479 36 HIS HD2 H 6.68 0.01 1 482 36 HIS C C 174.70 0.1 1 483 36 HIS CA C 54.34 0.1 1 484 36 HIS CB C 35.10 0.1 1 486 36 HIS CD2 C 119.3 0.1 1 488 36 HIS N N 123.20 0.1 1 491 37 GLU H H 9.26 0.01 1 492 37 GLU HA H 5.38 0.01 1 493 37 GLU HB2 H 2.03 0.01 2 494 37 GLU HB3 H 1.95 0.01 2 495 37 GLU HG2 H 2.25 0.01 2 496 37 GLU HG3 H 2.12 0.01 2 497 37 GLU C C 176.20 0.1 1 498 37 GLU CA C 55.33 0.1 1 499 37 GLU CB C 32.37 0.1 1 500 37 GLU CG C 37.60 0.1 1 502 37 GLU N N 125.10 0.1 1 503 38 GLY H H 8.68 0.01 1 504 38 GLY HA2 H 4.64 0.01 2 505 38 GLY HA3 H 3.85 0.01 2 506 38 GLY C C 169.90 0.1 1 507 38 GLY CA C 46.48 0.1 1 508 38 GLY N N 106.70 0.1 1 509 39 ILE H H 8.17 0.01 1 510 39 ILE HA H 5.02 0.01 1 511 39 ILE HB H 1.74 0.01 1 512 39 ILE HG12 H 1.10 0.01 2 513 39 ILE HG13 H 1.62 0.01 2 514 39 ILE HG2 H 0.97 0.01 1 515 39 ILE HD1 H 0.96 0.01 1 516 39 ILE C C 176.50 0.1 1 517 39 ILE CA C 59.85 0.1 1 518 39 ILE CB C 41.19 0.1 1 519 39 ILE CG1 C 28.90 0.1 1 520 39 ILE CG2 C 17.46 0.1 1 521 39 ILE CD1 C 14.02 0.1 1 522 39 ILE N N 119.10 0.1 1 523 40 VAL H H 8.45 0.01 1 524 40 VAL HA H 4.80 0.01 1 525 40 VAL HB H 2.61 0.01 1 526 40 VAL HG1 H 1.13 0.01 2 527 40 VAL HG2 H 1.07 0.01 2 528 40 VAL C C 176.20 0.1 1 529 40 VAL CA C 63.19 0.1 1 530 40 VAL CB C 31.03 0.1 1 531 40 VAL CG1 C 23.09 0.1 2 532 40 VAL CG2 C 23.09 0.1 2 533 40 VAL N N 128.30 0.1 1 534 41 TYR H H 9.47 0.01 1 535 41 TYR HA H 5.09 0.01 1 536 41 TYR HB2 H 3.08 0.01 2 537 41 TYR HB3 H 3.21 0.01 2 538 41 TYR HD1 H 7.05 0.01 3 539 41 TYR HD2 H 7.05 0.01 3 540 41 TYR HE1 H 6.50 0.01 3 541 41 TYR HE2 H 6.50 0.01 3 543 41 TYR C C 170.60 0.1 1 544 41 TYR CA C 56.27 0.1 1 545 41 TYR CB C 40.43 0.1 1 547 41 TYR CD1 C 134.14 0.1 3 548 41 TYR CD2 C 134.14 0.1 3 549 41 TYR CE1 C 117.8 0.1 3 550 41 TYR CE2 C 117.8 0.1 3 552 41 TYR N N 127.70 0.1 1 553 42 PHE H H 9.07 0.01 1 554 42 PHE HA H 5.01 0.01 1 555 42 PHE HB2 H 2.24 0.01 2 556 42 PHE HB3 H 2.94 0.01 2 557 42 PHE HD1 H 6.00 0.01 3 558 42 PHE HD2 H 6.00 0.01 3 562 42 PHE C C 174.10 0.1 1 563 42 PHE CA C 56.36 0.1 1 564 42 PHE CB C 42.36 0.1 1 566 42 PHE CD1 C 131.56 0.1 3 567 42 PHE CD2 C 131.56 0.1 3 571 42 PHE N N 123.20 0.1 1 572 43 LYS H H 8.26 0.01 1 573 43 LYS HA H 4.39 0.01 1 574 43 LYS HB2 H 1.49 0.01 2 575 43 LYS HB3 H 1.89 0.01 2 576 43 LYS HG2 H 1.50 0.01 2 577 43 LYS HG3 H 1.50 0.01 2 578 43 LYS HD2 H 1.74 0.01 2 579 43 LYS HD3 H 1.90 0.01 2 580 43 LYS HE2 H 3.06 0.01 2 581 43 LYS HE3 H 3.06 0.01 2 583 43 LYS C C 174.50 0.1 1 584 43 LYS CA C 55.65 0.1 1 585 43 LYS CB C 36.70 0.1 1 586 43 LYS CG C 24.86 0.1 1 587 43 LYS CD C 29.53 0.1 1 588 43 LYS CE C 42.27 0.1 1 589 43 LYS N N 128.60 0.1 1 591 44 ASP H H 9.12 0.01 1 592 44 ASP HA H 4.23 0.01 1 593 44 ASP HB2 H 2.67 0.01 2 594 44 ASP HB3 H 2.86 0.01 2 595 44 ASP C C 175.40 0.1 1 596 44 ASP CA C 55.51 0.1 1 597 44 ASP CB C 39.67 0.1 1 599 44 ASP N N 125.10 0.1 1 600 45 GLY H H 7.30 0.01 1 601 45 GLY HA2 H 4.13 0.01 1 602 45 GLY HA3 H 3.47 0.01 1 603 45 GLY C C 173.60 0.1 1 604 45 GLY CA C 45.67 0.1 1 605 45 GLY N N 101.10 0.1 1 606 46 ILE H H 7.05 0.01 1 607 46 ILE HA H 4.68 0.01 1 608 46 ILE HB H 1.74 0.01 1 609 46 ILE HG12 H 1.05 0.01 2 610 46 ILE HG13 H 1.37 0.01 2 611 46 ILE HG2 H 0.94 0.01 1 612 46 ILE HD1 H 0.86 0.01 1 613 46 ILE C C 174.30 0.1 1 614 46 ILE CA C 59.17 0.1 1 615 46 ILE CB C 42.25 0.1 1 616 46 ILE CG1 C 26.20 0.1 1 617 46 ILE CG2 C 18.17 0.1 1 618 46 ILE CD1 C 13.39 0.1 1 619 46 ILE N N 119.60 0.1 1 620 47 PHE H H 8.15 0.01 1 621 47 PHE HA H 4.72 0.01 1 622 47 PHE HB2 H 2.80 0.01 2 623 47 PHE HB3 H 3.32 0.01 2 629 47 PHE C C 175.00 0.1 1 630 47 PHE CA C 59.94 0.1 1 631 47 PHE CB C 39.61 0.1 1 638 47 PHE N N 119.60 0.1 1 639 48 LYS H H 8.90 0.01 1 640 48 LYS HA H 5.02 0.01 1 641 48 LYS HB2 H 1.64 0.01 2 642 48 LYS HB3 H 0.04 0.01 2 643 48 LYS HG2 H 1.19 0.01 2 644 48 LYS HG3 H 1.07 0.01 2 645 48 LYS HD2 H 1.53 0.01 2 646 48 LYS HD3 H 1.53 0.01 2 647 48 LYS HE2 H 2.74 0.01 2 648 48 LYS HE3 H 2.74 0.01 2 650 48 LYS C C 174.30 0.1 1 651 48 LYS CA C 54.57 0.1 1 652 48 LYS CB C 36.27 0.1 1 653 48 LYS CG C 26.50 0.1 1 654 48 LYS CD C 30.27 0.1 1 655 48 LYS CE C 41.70 0.1 1 656 48 LYS N N 126.50 0.1 1 658 49 VAL H H 7.99 0.01 1 659 49 VAL HA H 4.96 0.01 1 660 49 VAL HB H 1.54 0.01 1 661 49 VAL HG1 H 0.62 0.01 2 662 49 VAL HG2 H 0.78 0.01 2 663 49 VAL C C 175.70 0.1 1 664 49 VAL CA C 59.96 0.1 1 665 49 VAL CB C 36.12 0.1 1 666 49 VAL CG1 C 21.83 0.1 2 667 49 VAL CG2 C 23.44 0.1 2 668 49 VAL N N 115.50 0.1 1 669 50 ARG H H 9.85 0.01 1 670 50 ARG HA H 5.03 0.01 1 671 50 ARG HB2 H 1.78 0.01 2 672 50 ARG HB3 H 2.09 0.01 2 673 50 ARG HG2 H 1.64 0.01 2 674 50 ARG HG3 H 1.64 0.01 2 675 50 ARG HD2 H 3.24 0.01 2 676 50 ARG HD3 H 3.24 0.01 2 682 50 ARG C C 175.40 0.1 1 683 50 ARG CA C 54.04 0.1 1 684 50 ARG CB C 29.57 0.1 1 685 50 ARG CG C 27.25 0.1 1 686 50 ARG CD C 43.15 0.1 1 688 50 ARG N N 131.90 0.1 1 692 51 LEU H H 9.10 0.01 1 693 51 LEU HA H 4.44 0.01 1 694 51 LEU HB2 H 1.38 0.01 2 695 51 LEU HB3 H 1.69 0.01 2 696 51 LEU HG H 1.38 0.01 1 697 51 LEU HD1 H 0.46 0.01 2 698 51 LEU HD2 H 0.46 0.01 2 699 51 LEU C C 177.20 0.1 1 700 51 LEU CA C 54.78 0.1 1 701 51 LEU CB C 43.82 0.1 1 702 51 LEU CG C 26.31 0.1 1 703 51 LEU CD1 C 23.51 0.1 2 704 51 LEU CD2 C 23.51 0.1 2 705 51 LEU N N 130.50 0.1 1 706 52 LEU H H 8.43 0.01 1 707 52 LEU HA H 4.27 0.01 1 708 52 LEU HB2 H 1.68 0.01 2 709 52 LEU HB3 H 1.76 0.01 2 710 52 LEU HG H 1.68 0.01 1 711 52 LEU HD1 H 0.98 0.01 2 712 52 LEU HD2 H 0.98 0.01 2 713 52 LEU C C 178.60 0.1 1 714 52 LEU CA C 56.83 0.1 1 715 52 LEU CB C 40.81 0.1 1 716 52 LEU CG C 27.78 0.1 1 717 52 LEU CD1 C 24.28 0.1 2 718 52 LEU CD2 C 24.28 0.1 2 719 52 LEU N N 126.70 0.1 1 720 53 GLY H H 9.17 0.01 1 721 53 GLY HA2 H 3.61 0.01 2 722 53 GLY HA3 H 4.02 0.01 2 723 53 GLY C C 173.50 0.1 1 724 53 GLY CA C 45.32 0.1 1 725 53 GLY N N 115.40 0.1 1 726 54 TYR H H 7.78 0.01 1 727 54 TYR HA H 4.81 0.01 1 728 54 TYR HB2 H 2.20 0.01 2 729 54 TYR HB3 H 2.83 0.01 2 730 54 TYR HD1 H 6.60 0.01 3 731 54 TYR HD2 H 6.60 0.01 3 735 54 TYR C C 178.10 0.1 1 736 54 TYR CA C 56.47 0.1 1 737 54 TYR CB C 38.16 0.1 1 739 54 TYR CD1 C 133.32 0.1 3 740 54 TYR CD2 C 133.32 0.1 3 744 54 TYR N N 120.50 @ 1 745 55 GLU H H 9.51 0.01 1 746 55 GLU HA H 4.03 0.01 1 747 55 GLU HB2 H 2.02 0.01 2 748 55 GLU HB3 H 2.09 0.01 2 749 55 GLU HG2 H 2.31 0.01 2 750 55 GLU HG3 H 2.58 0.01 2 751 55 GLU C C 177.00 0.1 1 752 55 GLU CA C 61.46 0.1 1 753 55 GLU CB C 28.64 0.1 1 754 55 GLU CG C 37.65 0.1 1 756 55 GLU N N 123.10 0.1 1 757 56 GLY H H 8.92 0.01 1 758 56 GLY HA2 H 4.19 0.01 2 759 56 GLY HA3 H 3.73 0.01 2 760 56 GLY C C 174.40 0.1 1 761 56 GLY CA C 45.31 0.1 1 762 56 GLY N N 107.80 0.1 1 763 57 HIS H H 7.88 0.01 1 764 57 HIS HA H 4.53 0.01 1 765 57 HIS HB2 H 2.92 0.01 2 766 57 HIS HB3 H 3.03 0.01 2 768 57 HIS HD2 H 6.78 0.01 1 771 57 HIS C C 175.00 0.1 1 772 57 HIS CA C 57.73 0.1 1 773 57 HIS CB C 30.60 0.1 1 775 57 HIS CD2 C 120.2 0.1 1 777 57 HIS N N 120.20 0.1 1 780 58 GLU H H 9.23 0.01 1 781 58 GLU HA H 4.62 0.01 1 782 58 GLU HB2 H 1.88 0.01 2 783 58 GLU HB3 H 2.06 0.01 2 784 58 GLU HG2 H 2.18 0.01 2 785 58 GLU HG3 H 2.18 0.01 2 786 58 GLU C C 175.0 0.1 1 787 58 GLU CA C 55.57 0.1 1 788 58 GLU CB C 30.45 0.1 1 789 58 GLU CG C 35.23 0.1 1 791 58 GLU N N 127.10 0.1 1 792 59 CYS H H 8.52 0.01 1 793 59 CYS HA H 5.82 0.01 1 794 59 CYS HB2 H 3.88 0.01 2 795 59 CYS HB3 H 2.39 0.01 2 797 59 CYS C C 174.50 0.1 1 798 59 CYS CA C 55.31 0.1 1 799 59 CYS CB C 28.99 0.1 1 800 59 CYS N N 124.6 0.1 1 801 60 ILE H H 8.87 0.01 1 802 60 ILE HA H 4.23 0.01 1 803 60 ILE HB H 2.21 0.01 1 804 60 ILE HG12 H 1.64 0.01 2 805 60 ILE HG13 H 1.39 0.01 2 806 60 ILE HG2 H 0.96 0.01 1 807 60 ILE HD1 H 0.90 0.01 1 808 60 ILE C C 174.70 0.1 1 809 60 ILE CA C 60.63 0.1 1 810 60 ILE CB C 39.53 0.1 1 811 60 ILE CG1 C 28.44 0.1 1 812 60 ILE CG2 C 18.43 0.1 1 813 60 ILE CD1 C 12.55 0.1 1 814 60 ILE N N 124.10 0.1 1 815 61 LEU H H 7.40 0.01 1 816 61 LEU HA H 4.78 0.01 1 817 61 LEU HB2 H 1.99 0.01 2 818 61 LEU HB3 H 1.99 0.01 2 819 61 LEU HG H 1.63 0.01 1 820 61 LEU HD1 H 1.21 0.01 2 821 61 LEU HD2 H 0.81 0.01 2 822 61 LEU C C 176.50 0.1 1 823 61 LEU CA C 53.02 0.1 1 824 61 LEU CB C 42.40 0.1 1 825 61 LEU CG C 26.00 0.1 1 826 61 LEU CD1 C 24.12 0.1 2 827 61 LEU CD2 C 24.12 0.1 2 828 61 LEU N N 125.30 0.1 1 829 62 LEU H H 9.63 0.01 1 830 62 LEU HA H 4.04 0.01 1 831 62 LEU HB2 H 1.75 0.01 2 832 62 LEU HB3 H 1.50 0.01 2 833 62 LEU HG H 0.92 0.01 1 834 62 LEU HD1 H 0.90 0.01 2 835 62 LEU HD2 H 1.88 0.01 2 836 62 LEU C C 178.80 0.1 1 837 62 LEU CA C 57.97 0.1 1 838 62 LEU CB C 42.15 0.1 1 839 62 LEU CG C 25.86 0.1 1 840 62 LEU CD1 C 22.31 0.1 2 841 62 LEU CD2 C 22.31 0.1 2 842 62 LEU N N 128.80 0.1 1 843 63 ASP H H 8.93 0.01 1 844 63 ASP HA H 4.05 0.01 1 845 63 ASP HB2 H 1.34 0.01 2 846 63 ASP HB3 H 2.01 0.01 2 847 63 ASP C C 176.40 0.1 1 848 63 ASP CA C 55.91 0.1 1 849 63 ASP CB C 40.19 0.1 1 851 63 ASP N N 112.40 0.1 1 852 64 TYR H H 6.75 0.01 1 853 64 TYR HA H 4.91 0.01 1 854 64 TYR HB2 H 2.45 0.01 2 855 64 TYR HB3 H 3.48 0.01 2 856 64 TYR HD1 H 6.71 0.01 3 857 64 TYR HD2 H 6.71 0.01 3 858 64 TYR HE1 H 6.51 0.01 3 859 64 TYR HE2 H 6.51 0.01 3 861 64 TYR C C 175.70 0.1 1 862 64 TYR CA C 56.23 0.1 1 863 64 TYR CB C 39.45 0.1 1 865 64 TYR CD1 C 132.62 0.1 3 866 64 TYR CD2 C 132.62 0.1 3 867 64 TYR CE1 C 117.8 0.1 3 868 64 TYR CE2 C 117.8 0.1 3 870 64 TYR N N 111.10 0.1 1 871 65 LEU H H 7.20 0.01 1 872 65 LEU HA H 4.46 0.01 1 873 65 LEU HB2 H 1.60 0.01 2 874 65 LEU HB3 H 1.72 0.01 2 875 65 LEU HG H 1.85 0.01 1 876 65 LEU HD1 H 1.04 0.01 2 877 65 LEU HD2 H 1.04 0.01 2 878 65 LEU C C 177.80 0.1 1 879 65 LEU CA C 56.66 0.1 1 880 65 LEU CB C 43.20 0.1 1 881 65 LEU CG C 23.69 0.1 1 882 65 LEU CD1 C 25.69 0.1 2 883 65 LEU CD2 C 25.69 0.1 2 884 65 LEU N N 120.70 0.1 1 885 66 ASN H H 8.89 0.01 1 886 66 ASN HA H 4.79 0.01 1 887 66 ASN HB2 H 2.78 0.01 1 888 66 ASN HB3 H 2.92 0.01 1 892 66 ASN CA C 53.19 0.1 1 893 66 ASN CB C 37.84 0.1 1 895 66 ASN N N 115.70 0.1 1 968 71 THR C C 175.40 0.1 1 973 72 LEU H H 7.64 0.01 1 974 72 LEU HA H 3.97 0.01 1 975 72 LEU HB2 H 1.76 0.01 2 976 72 LEU HB3 H 1.76 0.01 2 977 72 LEU HG H 1.37 0.01 1 978 72 LEU HD1 H 0.98 0.01 2 979 72 LEU HD2 H 0.98 0.01 2 980 72 LEU C C 177.60 0.1 1 981 72 LEU CA C 58.42 0.1 1 982 72 LEU CB C 41.68 0.1 1 983 72 LEU CG C 24.76 0.1 1 984 72 LEU CD1 C 22.97 0.1 2 985 72 LEU CD2 C 22.97 0.1 2 986 72 LEU N N 123.40 0.1 1 987 73 ASP H H 8.62 0.01 1 988 73 ASP HA H 4.21 0.01 1 989 73 ASP HB2 H 2.64 0.01 2 990 73 ASP HB3 H 2.64 0.01 2 991 73 ASP C C 179.10 0.01 1 992 73 ASP CA C 58.16 0.1 1 993 73 ASP CB C 39.71 0.1 1 995 73 ASP N N 117.90 0.1 1 996 74 ARG H H 7.78 0.01 1 997 74 ARG HA H 4.15 0.01 1 998 74 ARG HB2 H 1.93 0.01 2 999 74 ARG HB3 H 1.93 0.01 2 1000 74 ARG HG2 H 1.73 0.01 2 1001 74 ARG HG3 H 1.73 0.01 2 1002 74 ARG HD2 H 3.26 0.01 2 1003 74 ARG HD3 H 3.26 0.01 2 1009 74 ARG C C 178.90 0.1 1 1010 74 ARG CA C 58.41 0.1 1 1011 74 ARG CB C 30.01 0.1 1 1012 74 ARG CG C 26.98 0.1 1 1013 74 ARG CD C 43.28 0.1 1 1015 74 ARG N N 119.90 0.1 1 1019 75 LEU H H 8.01 0.01 1 1020 75 LEU HA H 3.92 0.01 1 1021 75 LEU HB2 H 1.78 0.01 2 1022 75 LEU HB3 H 1.25 0.01 2 1023 75 LEU HG H 1.44 0.01 1 1024 75 LEU HD1 H 0.51 0.01 2 1025 75 LEU HD2 H 0.52 0.01 2 1026 75 LEU C C 179.10 0.1 1 1027 75 LEU CA C 57.72 0.1 1 1028 75 LEU CB C 42.38 0.1 1 1029 75 LEU CG C 23.40 0.1 1 1030 75 LEU CD1 C 23.40 0.1 2 1031 75 LEU CD2 C 23.77 0.1 2 1032 75 LEU N N 121.10 0.1 1 1033 76 LYS H H 8.70 0.01 1 1034 76 LYS HA H 3.90 0.01 1 1035 76 LYS HB2 H 1.78 0.01 2 1036 76 LYS HB3 H 1.78 0.01 2 1037 76 LYS HG2 H 1.15 0.01 2 1038 76 LYS HG3 H 1.15 0.01 2 1039 76 LYS HD2 H 1.35 0.01 2 1040 76 LYS HD3 H 1.35 0.01 2 1044 76 LYS C C 178.90 0.1 1 1045 76 LYS CA C 60.81 0.1 1 1046 76 LYS CB C 32.38 0.1 1 1047 76 LYS CG C 25.76 0.1 1 1048 76 LYS CD C 29.53 0.1 1 1049 76 LYS CE C 41.05 0.1 1 1050 76 LYS N N 118.00 0.1 1 1052 77 GLU H H 7.58 0.01 1 1053 77 GLU HA H 3.98 0.01 1 1054 77 GLU HB2 H 2.14 0.01 2 1055 77 GLU HB3 H 2.14 0.01 2 1056 77 GLU HG2 H 2.28 0.01 2 1057 77 GLU HG3 H 2.40 0.01 2 1058 77 GLU C C 178.20 0.1 1 1059 77 GLU CA C 59.05 0.1 1 1060 77 GLU CB C 29.57 0.1 1 1061 77 GLU CG C 36.09 0.1 1 1063 77 GLU N N 117.10 0.1 1 1064 78 ARG H H 7.61 0.01 1 1065 78 ARG HA H 4.26 0.01 1 1066 78 ARG HB2 H 1.85 0.01 2 1067 78 ARG HB3 H 1.85 0.01 2 1068 78 ARG HG2 H 1.72 0.01 2 1069 78 ARG HG3 H 1.72 0.01 2 1070 78 ARG HD2 H 3.16 0.01 2 1071 78 ARG HD3 H 3.16 0.01 2 1077 78 ARG C C 177.20 0.1 1 1078 78 ARG CA C 57.48 0.1 1 1079 78 ARG CB C 31.32 0.1 1 1080 78 ARG CG C 27.20 0.1 1 1081 78 ARG CD C 43.53 0.1 1 1083 78 ARG N N 115.80 0.1 1 1087 79 LEU H H 7.95 0.01 1 1088 79 LEU HA H 4.39 0.01 1 1089 79 LEU HB2 H 1.13 0.01 2 1090 79 LEU HB3 H 1.50 0.01 2 1091 79 LEU HG H 0.47 0.01 1 1092 79 LEU HD1 H -0.25 0.01 2 1093 79 LEU HD2 H 1.33 0.01 2 1094 79 LEU C C 177.80 0.1 1 1095 79 LEU CA C 56.22 0.1 1 1096 79 LEU CB C 46.01 0.1 1 1097 79 LEU CG C 22.63 0.1 1 1098 79 LEU CD1 C 24.37 0.1 2 1099 79 LEU CD2 C 24.37 0.1 2 1100 79 LEU N N 116.30 0.1 1 1101 80 VAL H H 8.16 0.01 1 1102 80 VAL HA H 3.41 0.01 1 1103 80 VAL HB H 2.31 0.01 1 1104 80 VAL HG1 H 1.17 0.01 2 1105 80 VAL HG2 H 1.17 0.01 2 1106 80 VAL C C 178.20 0.1 1 1107 80 VAL CA C 67.08 0.1 1 1108 80 VAL CB C 30.47 0.1 1 1109 80 VAL CG1 C 21.75 0.1 2 1110 80 VAL CG2 C 21.75 0.1 2 1111 80 VAL N N 116.50 0.1 1 1112 81 GLY H H 9.09 0.01 1 1113 81 GLY HA2 H 4.40 0.01 2 1114 81 GLY HA3 H 3.67 0.01 2 1115 81 GLY C C 173.60 0.1 1 1116 81 GLY CA C 45.19 0.1 1 1117 81 GLY N N 115.20 0.1 1 1118 82 ARG H H 8.02 0.01 1 1119 82 ARG HA H 4.44 0.01 1 1120 82 ARG HB2 H 1.85 0.01 2 1121 82 ARG HB3 H 1.92 0.01 2 1122 82 ARG HG2 H 1.74 0.01 2 1123 82 ARG HG3 H 1.59 0.01 2 1124 82 ARG HD2 H 3.16 0.01 2 1125 82 ARG HD3 H 3.16 0.01 2 1131 82 ARG C C 175.30 0.1 1 1132 82 ARG CA C 55.36 0.1 1 1133 82 ARG CB C 31.04 0.1 1 1134 82 ARG CG C 27.49 0.1 1 1135 82 ARG CD C 43.17 0.1 1 1137 82 ARG N N 120.70 0.1 1 1141 83 VAL H H 8.38 0.01 1 1142 83 VAL HA H 4.72 0.01 1 1143 83 VAL HB H 2.00 0.01 1 1144 83 VAL HG1 H 0.89 0.01 2 1145 83 VAL HG2 H 1.01 0.01 2 1146 83 VAL C C 176.90 0.1 1 1147 83 VAL CA C 61.80 0.1 1 1148 83 VAL CB C 31.35 0.1 1 1149 83 VAL CG1 C 21.34 0.1 2 1150 83 VAL CG2 C 21.34 0.1 2 1151 83 VAL N N 122.80 0.1 1 1152 84 ILE H H 9.09 0.01 1 1153 84 ILE HA H 4.91 0.01 1 1154 84 ILE HB H 1.92 0.01 1 1155 84 ILE HG12 H 0.98 0.01 2 1156 84 ILE HG13 H 1.31 0.01 2 1157 84 ILE HG2 H 0.82 0.01 1 1158 84 ILE HD1 H 0.64 0.01 1 1159 84 ILE C C 174.30 0.1 1 1160 84 ILE CA C 59.01 0.1 1 1161 84 ILE CB C 42.58 0.1 1 1162 84 ILE CG1 C 24.64 0.1 1 1163 84 ILE CG2 C 16.95 0.1 1 1164 84 ILE CD1 C 15.31 0.1 1 1165 84 ILE N N 121.90 0.1 1 1166 85 LYS H H 8.50 0.01 1 1167 85 LYS HA H 4.75 0.01 1 1168 85 LYS HB2 H 1.61 0.01 2 1169 85 LYS HB3 H 1.92 0.01 2 1170 85 LYS HG2 H 1.28 0.01 2 1171 85 LYS HG3 H 1.28 0.01 2 1172 85 LYS HD2 H 1.58 0.01 2 1173 85 LYS HD3 H 1.58 0.01 2 1174 85 LYS HE2 H 2.79 0.01 2 1175 85 LYS HE3 H 2.79 0.01 2 1177 85 LYS C C 176.70 0.1 1 1178 85 LYS CA C 56.27 0.1 1 1179 85 LYS CB C 34.16 0.1 1 1180 85 LYS CG C 26.05 0.1 1 1181 85 LYS CD C 29.38 0.1 1 1182 85 LYS CE C 41.82 0.1 1 1183 85 LYS N N 120.30 0.1 1 1185 86 THR H H 8.53 0.01 1 1186 86 THR HA H 5.23 0.01 1 1187 86 THR HB H 3.93 0.01 1 1189 86 THR HG2 H 0.94 0.01 1 1190 86 THR C C 171.70 0.1 1 1191 86 THR CA C 35.77 0.1 1 1192 86 THR CB C 48.66 0.1 1 1193 86 THR CG2 C 22.84 0.1 1 1194 86 THR N N 113.20 0.1 1 1195 87 ARG H H 9.38 0.01 1 1196 87 ARG HA H 5.46 0.01 1 1197 87 ARG HB2 H 1.42 0.01 2 1198 87 ARG HB3 H 1.61 0.01 2 1199 87 ARG HG2 H 1.40 0.01 2 1200 87 ARG HG3 H 1.40 0.01 2 1201 87 ARG HD2 H 3.10 0.01 2 1202 87 ARG HD3 H 3.10 0.01 2 1208 87 ARG C C 176.20 0.1 1 1209 87 ARG CA C 53.47 0.1 1 1210 87 ARG CB C 34.10 0.1 1 1211 87 ARG CG C 27.42 0.1 1 1212 87 ARG CD C 43.71 0.1 1 1214 87 ARG N N 119.00 0.1 1 1218 88 VAL H H 8.57 0.01 1 1219 88 VAL HA H 3.89 0.01 1 1220 88 VAL HB H 2.20 0.01 1 1221 88 VAL HG1 H 0.69 0.01 2 1222 88 VAL HG2 H 0.58 0.01 2 1223 88 VAL C C 176.90 0.1 1 1224 88 VAL CA C 63.69 0.1 1 1225 88 VAL CB C 32.18 0.1 1 1226 88 VAL CG1 C 22.34 0.1 2 1227 88 VAL CG2 C 20.80 0.1 2 1228 88 VAL N N 123.80 0.1 1 1229 89 VAL H H 9.30 0.01 1 1230 89 VAL HA H 4.15 0.01 1 1231 89 VAL HB H 1.85 0.01 1 1232 89 VAL HG1 H 0.97 0.01 2 1233 89 VAL HG2 H 0.97 0.01 2 1234 89 VAL C C 175.30 0.1 1 1235 89 VAL CA C 64.04 0.1 1 1236 89 VAL CB C 32.50 0.1 1 1237 89 VAL CG1 C 20.86 0.1 1 1238 89 VAL CG2 C 21.98 0.1 1 1239 89 VAL N N 130.70 0.1 1 1240 90 ARG H H 7.62 0.01 1 1241 90 ARG HA H 4.52 0.01 1 1242 90 ARG HB2 H 1.87 0.01 2 1243 90 ARG HB3 H 1.95 0.01 2 1244 90 ARG HG2 H 1.62 0.01 2 1245 90 ARG HG3 H 1.52 0.01 2 1246 90 ARG HD2 H 3.29 0.01 2 1247 90 ARG HD3 H 3.29 0.01 2 1253 90 ARG C C 172.70 0.1 1 1254 90 ARG CA C 55.42 0.1 1 1255 90 ARG CB C 33.76 0.1 1 1256 90 ARG CG C 27.20 0.1 1 1257 90 ARG CD C 43.16 0.1 1 1259 90 ARG N N 116.80 0.1 1 1263 91 ALA H H 8.91 0.01 1 1264 91 ALA HA H 5.07 0.01 1 1265 91 ALA HB H 1.34 0.01 1 1266 91 ALA C C 175.10 0.1 1 1267 91 ALA CA C 51.84 0.1 1 1268 91 ALA CB C 22.04 0.1 1 1269 91 ALA N N 126.30 0.1 1 1270 92 ASP H H 8.90 0.01 1 1271 92 ASP HA H 4.87 0.01 1 1272 92 ASP HB2 H 2.58 0.01 2 1273 92 ASP HB3 H 2.85 0.01 2 1274 92 ASP C C 175.90 0.1 1 1275 92 ASP CA C 53.09 0.1 1 1276 92 ASP CB C 42.09 0.1 1 1278 92 ASP N N 123.80 0.1 1 1279 93 GLY H H 8.78 0.01 1 1280 93 GLY HA2 H 4.02 0.01 2 1281 93 GLY HA3 H 3.66 0.01 2 1282 93 GLY C C 174.80 0.1 1 1283 93 GLY CA C 46.87 0.1 1 1284 93 GLY N N 114.50 0.1 1 1285 94 LEU H H 8.59 0.01 1 1286 94 LEU HA H 3.91 0.01 1 1287 94 LEU HB2 H 1.26 0.01 2 1288 94 LEU HB3 H 1.28 0.01 2 1289 94 LEU HG H 0.25 0.01 1 1290 94 LEU HD1 H 0.70 0.01 2 1291 94 LEU HD2 H 0.70 0.01 2 1292 94 LEU C C 175.40 0.1 1 1293 94 LEU CA C 55.49 0.1 1 1294 94 LEU CB C 42.09 0.1 1 1295 94 LEU CG C 21.91 0.1 1 1296 94 LEU CD1 C 24.72 0.1 2 1297 94 LEU CD2 C 24.72 0.1 2 1298 94 LEU N N 126.40 0.1 1 1299 95 TYR H H 7.88 0.01 1 1300 95 TYR HA H 5.15 0.01 1 1301 95 TYR HB2 H 3.08 0.01 2 1302 95 TYR HB3 H 3.14 0.01 2 1303 95 TYR HD1 H 7.29 0.01 3 1304 95 TYR HD2 H 7.29 0.01 3 1305 95 TYR HE1 H 6.85 0.01 3 1306 95 TYR HE2 H 6.85 0.01 3 1308 95 TYR C C 175.40 0.1 1 1309 95 TYR CA C 58.05 0.1 @ 1310 95 TYR CB C 39.26 0.1 @ 1312 95 TYR CD1 C 133.5 0.1 3 1313 95 TYR CD2 C 133.5 0.1 3 1314 95 TYR CE1 C 118.3 0.1 3 1315 95 TYR CE2 C 118.3 0.1 3 1317 95 TYR N N 119.20 0.1 1 1318 96 VAL H H 8.82 0.01 1 1319 96 VAL HA H 4.73 0.01 1 1320 96 VAL HB H 2.10 0.01 1 1321 96 VAL HG1 H 0.85 0.01 2 1322 96 VAL HG2 H 0.85 0.01 2 1323 96 VAL C C 174.40 0.1 1 1324 96 VAL CA C 60.75 0.1 1 1325 96 VAL CB C 36.20 0.1 1 1326 96 VAL CG1 C 22.28 0.1 2 1327 96 VAL CG2 C 22.28 0.1 2 1328 96 VAL N N 126.10 0.1 1 1329 97 ASP H H 8.90 0.01 1 1330 97 ASP HA H 5.39 0.01 1 1331 97 ASP HB2 H 2.50 0.01 2 1332 97 ASP HB3 H 2.68 0.01 2 1333 97 ASP C C 175.40 0.1 1 1334 97 ASP CA C 53.59 0.1 1 1335 97 ASP CB C 43.09 0.1 1 1337 97 ASP N N 126.60 0.1 1 1338 98 LEU H H 9.07 0.01 1 1339 98 LEU HA H 5.37 0.01 1 1340 98 LEU HB2 H 1.34 0.01 2 1341 98 LEU HB3 H 1.71 0.01 2 1342 98 LEU HG H 1.49 0.01 1 1343 98 LEU HD1 H 0.78 0.01 2 1344 98 LEU HD2 H 0.78 0.01 2 1345 98 LEU C C 175.50 0.1 1 1346 98 LEU CA C 53.08 0.1 1 1347 98 LEU CB C 46.90 0.1 1 1348 98 LEU CG C 26.53 0.1 1 1349 98 LEU CD1 C 24.41 0.1 2 1350 98 LEU CD2 C 24.41 0.1 2 1351 98 LEU N N 121.90 0.1 1 1352 99 ARG H H 8.70 0.01 1 1353 99 ARG HA H 5.19 0.01 1 1354 99 ARG HB2 H 1.65 0.01 2 1355 99 ARG HB3 H 1.92 0.01 2 1356 99 ARG HG2 H 1.71 0.01 2 1357 99 ARG HG3 H 1.71 0.01 2 1358 99 ARG HD2 H 3.32 0.01 2 1359 99 ARG HD3 H 3.32 0.01 2 1365 99 ARG C C 176.20 0.1 1 1366 99 ARG CA C 53.55 0.1 1 1367 99 ARG CB C 34.08 0.1 1 1368 99 ARG CG C 28.25 0.1 1 1369 99 ARG CD C 43.19 0.1 1 1371 99 ARG N N 117.90 0.1 1 1375 100 ARG H H 10.14 0.01 1 1376 100 ARG HA H 4.11 0.01 1 1377 100 ARG HB2 H 1.63 0.01 2 1378 100 ARG HB3 H 1.73 0.01 2 1379 100 ARG HG2 H 1.19 0.01 2 1380 100 ARG HG3 H 1.19 0.01 2 1381 100 ARG HD2 H 2.98 0.01 2 1382 100 ARG HD3 H 2.98 0.01 2 1388 100 ARG C C 174.80 0.1 1 1389 100 ARG CA C 58.46 0.1 1 1390 100 ARG CB C 30.20 0.1 1 1391 100 ARG CG C 27.79 0.1 1 1392 100 ARG CD C 43.83 0.1 1 1394 100 ARG N N 124.10 0.1 1 1398 101 PHE H H 8.20 0.01 1 1399 101 PHE HA H 4.57 0.01 1 1400 101 PHE HB2 H 2.60 0.01 2 1401 101 PHE HB3 H 2.70 0.01 2 1402 101 PHE HD1 H 7.36 0.01 3 1403 101 PHE HD2 H 7.36 0.01 3 1404 101 PHE HE1 H 7.05 0.01 3 1405 101 PHE HE2 H 7.05 0.01 3 1407 101 PHE C C 172.90 0.1 1 1408 101 PHE CA C 57.22 0.1 1 1409 101 PHE CB C 40.85 0.1 1 1411 101 PHE CD1 C 131.68 0.1 3 1412 101 PHE CD2 C 131.68 0.1 3 1413 101 PHE CE1 C 131.68 0.1 3 1414 101 PHE CE2 C 131.68 0.1 3 1416 101 PHE N N 125.60 0.1 1 1417 102 PHE H H 7.42 0.01 1 1418 102 PHE HA H 4.23 0.01 1 1419 102 PHE HB2 H 2.75 0.01 2 1420 102 PHE HB3 H 3.05 0.01 2 1427 102 PHE CA C 59.68 0.1 1 1428 102 PHE CB C 40.96 0.1 1 1435 102 PHE N N 129.90 0.1 1 stop_
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