Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | type | subsubtype |
|
|
6787 | 1jjg RC | 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_