data_25895 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for PARP-1 WGR domain ; _BMRB_accession_number 25895 _BMRB_flat_file_name bmr25895.str _Entry_type original _Submission_date 2015-10-08 _Accession_date 2015-10-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neuhaus David . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun . . 4 Wu Wing-Fung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 "13C chemical shifts" 238 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-07 update author 'update entry title, etc.' 2016-07-22 update BMRB 'update entry citation' 2015-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25888 'F1F2-DNA complex' 25889 'F1F2 free' 25890 'DNA free' 25891 'F1F2F3-DNA complex' 25892 'F1F2F3 free' 25893 'F3 free' 25894 'F1F2F3-WGR-DNA complex' stop_ _Original_release_date 2015-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26626479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Wu Wing-Fung . . 3 Langelier Marie-France . . 4 Yang Ji-Chun . . 5 Easton Laura E. . 6 Riccio Amanda . . 7 Pascal John M. . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 60 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 742 _Page_last 754 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_wga_free _Saveframe_category molecular_system _Mol_system_name PARP-1_WGR_free _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_525-645 $PARP-1_525-645 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PARP-1_525-645 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARP-1_525-645 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; MKLTLKGGAAVDPDSGLEHS AHVLEKGGKVFSATLGLVDI VKGTNSYYKLQLLEDDKENR YWIFRSWGRVGTVIGSNKLE QMPSKEDAIEHFMKLYEEKT GNAWHSKNFTKYPKKFYPLE IDYGQDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 523 MET 2 524 LYS 3 525 LEU 4 526 THR 5 527 LEU 6 528 LYS 7 529 GLY 8 530 GLY 9 531 ALA 10 532 ALA 11 533 VAL 12 534 ASP 13 535 PRO 14 536 ASP 15 537 SER 16 538 GLY 17 539 LEU 18 540 GLU 19 541 HIS 20 542 SER 21 543 ALA 22 544 HIS 23 545 VAL 24 546 LEU 25 547 GLU 26 548 LYS 27 549 GLY 28 550 GLY 29 551 LYS 30 552 VAL 31 553 PHE 32 554 SER 33 555 ALA 34 556 THR 35 557 LEU 36 558 GLY 37 559 LEU 38 560 VAL 39 561 ASP 40 562 ILE 41 563 VAL 42 564 LYS 43 565 GLY 44 566 THR 45 567 ASN 46 568 SER 47 569 TYR 48 570 TYR 49 571 LYS 50 572 LEU 51 573 GLN 52 574 LEU 53 575 LEU 54 576 GLU 55 577 ASP 56 578 ASP 57 579 LYS 58 580 GLU 59 581 ASN 60 582 ARG 61 583 TYR 62 584 TRP 63 585 ILE 64 586 PHE 65 587 ARG 66 588 SER 67 589 TRP 68 590 GLY 69 591 ARG 70 592 VAL 71 593 GLY 72 594 THR 73 595 VAL 74 596 ILE 75 597 GLY 76 598 SER 77 599 ASN 78 600 LYS 79 601 LEU 80 602 GLU 81 603 GLN 82 604 MET 83 605 PRO 84 606 SER 85 607 LYS 86 608 GLU 87 609 ASP 88 610 ALA 89 611 ILE 90 612 GLU 91 613 HIS 92 614 PHE 93 615 MET 94 616 LYS 95 617 LEU 96 618 TYR 97 619 GLU 98 620 GLU 99 621 LYS 100 622 THR 101 623 GLY 102 624 ASN 103 625 ALA 104 626 TRP 105 627 HIS 106 628 SER 107 629 LYS 108 630 ASN 109 631 PHE 110 632 THR 111 633 LYS 112 634 TYR 113 635 PRO 114 636 LYS 115 637 LYS 116 638 PHE 117 639 TYR 118 640 PRO 119 641 LEU 120 642 GLU 121 643 ILE 122 644 ASP 123 645 TYR 124 646 GLY 125 647 GLN 126 648 ASP 127 649 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PARP-1_525-645 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PARP-1_525-645 'recombinant technology' . Escherichia coli BL21 DE3 Pet13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'free PARP-1 WGR domain 15N,13C,2H labelled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP-1_525-645 0.2 mM '[U-13C; U-15N; U-2H]' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] 'sodium chloride' 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'free PARP-1 WGR domain 15N,13C labelled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP-1_525-645 0.2 mM '[U-13C; U-15N]' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] 'sodium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_av700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details . save_ save_dmx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_drx500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHANH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.2 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_free_WGR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D CBCANH' '3D HBHA(CO)NH' '3D HBHANH' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PARP-1_525-645 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 523 1 MET HA H 4.524 0.02 1 2 523 1 MET HB2 H 2.067 0.02 1 3 523 1 MET HB3 H 2.067 0.02 1 4 523 1 MET CA C 55.787 0.1 1 5 523 1 MET CB C 33.384 0.1 1 6 524 2 LYS H H 8.502 0.02 1 7 524 2 LYS HA H 4.387 0.02 1 8 524 2 LYS HB2 H 1.841 0.02 1 9 524 2 LYS HB3 H 1.841 0.02 1 10 524 2 LYS CA C 56.428 0.1 1 11 524 2 LYS CB C 33.024 0.1 1 12 524 2 LYS N N 123.507 0.1 1 13 525 3 LEU H H 8.399 0.02 1 14 525 3 LEU HA H 4.469 0.02 1 15 525 3 LEU HB2 H 1.664 0.02 1 16 525 3 LEU HB3 H 1.664 0.02 1 17 525 3 LEU CA C 55.240 0.1 1 18 525 3 LEU CB C 42.592 0.1 1 19 525 3 LEU N N 124.427 0.1 1 20 526 4 THR H H 8.192 0.02 1 21 526 4 THR HA H 4.401 0.02 1 22 526 4 THR HB H 4.251 0.02 1 23 526 4 THR CA C 61.775 0.1 1 24 526 4 THR CB C 69.826 0.1 1 25 526 4 THR N N 115.788 0.1 1 26 527 5 LEU H H 8.316 0.02 1 27 527 5 LEU HA H 4.415 0.02 1 28 527 5 LEU HB2 H 1.671 0.02 1 29 527 5 LEU HB3 H 1.671 0.02 1 30 527 5 LEU CA C 55.240 0.1 1 31 527 5 LEU CB C 42.373 0.1 1 32 527 5 LEU N N 124.942 0.1 1 33 528 6 LYS H H 8.375 0.02 1 34 528 6 LYS HA H 4.401 0.02 1 35 528 6 LYS HB2 H 1.835 0.02 2 36 528 6 LYS HB3 H 1.923 0.02 2 37 528 6 LYS CA C 56.397 0.1 1 38 528 6 LYS CB C 33.040 0.1 1 39 528 6 LYS N N 122.047 0.1 1 40 529 7 GLY H H 8.459 0.02 1 41 529 7 GLY HA2 H 4.053 0.02 1 42 529 7 GLY HA3 H 4.053 0.02 1 43 529 7 GLY CA C 45.406 0.1 1 44 529 7 GLY N N 110.334 0.1 1 45 530 8 GLY H H 8.363 0.02 1 46 530 8 GLY HA2 H 4.060 0.02 1 47 530 8 GLY HA3 H 4.060 0.02 1 48 530 8 GLY CA C 45.484 0.1 1 49 530 8 GLY N N 108.873 0.1 1 50 531 9 ALA H H 8.253 0.02 1 51 531 9 ALA HA H 4.497 0.02 1 52 531 9 ALA HB H 1.452 0.02 1 53 531 9 ALA CA C 51.738 0.1 1 54 531 9 ALA CB C 20.299 0.1 1 55 531 9 ALA N N 122.703 0.1 1 56 532 10 ALA H H 8.035 0.02 1 57 532 10 ALA HA H 4.476 0.02 1 58 532 10 ALA HB H 1.364 0.02 1 59 532 10 ALA CA C 51.300 0.1 1 60 532 10 ALA CB C 19.423 0.1 1 61 532 10 ALA N N 123.045 0.1 1 62 533 11 VAL H H 8.804 0.02 1 63 533 11 VAL HA H 3.404 0.02 1 64 533 11 VAL HB H 1.725 0.02 1 65 533 11 VAL CA C 63.260 0.1 1 66 533 11 VAL CB C 32.805 0.1 1 67 533 11 VAL N N 125.276 0.1 1 68 534 12 ASP H H 9.026 0.02 1 69 534 12 ASP HA H 4.476 0.02 1 70 534 12 ASP HB2 H 2.701 0.02 1 71 534 12 ASP HB3 H 2.701 0.02 1 72 534 12 ASP CA C 52.629 0.1 1 73 534 12 ASP CB C 43.046 0.1 1 74 534 12 ASP N N 130.246 0.1 1 75 535 13 PRO HA H 4.165 0.02 1 76 535 13 PRO HB2 H 1.965 0.02 2 77 535 13 PRO HB3 H 2.297 0.02 2 78 535 13 PRO CA C 64.636 0.1 1 79 535 13 PRO CB C 32.024 0.1 1 80 536 14 ASP H H 9.214 0.02 1 81 536 14 ASP CA C 56.209 0.1 1 82 536 14 ASP CB C 39.669 0.1 1 83 536 14 ASP N N 119.953 0.1 1 84 537 15 SER H H 7.666 0.02 1 85 537 15 SER HA H 3.514 0.02 1 86 537 15 SER HB2 H 2.483 0.02 2 87 537 15 SER HB3 H 3.159 0.02 2 88 537 15 SER CA C 60.446 0.1 1 89 537 15 SER CB C 64.370 0.1 1 90 537 15 SER N N 114.091 0.1 1 91 538 16 GLY H H 7.275 0.02 1 92 538 16 GLY HA2 H 3.964 0.02 1 93 538 16 GLY HA3 H 3.964 0.02 1 94 538 16 GLY CA C 46.032 0.1 1 95 538 16 GLY N N 108.084 0.1 1 96 539 17 LEU H H 7.295 0.02 1 97 539 17 LEU HB2 H 0.824 0.02 1 98 539 17 LEU HB3 H 1.254 0.02 1 99 539 17 LEU CA C 53.989 0.1 1 100 539 17 LEU CB C 42.154 0.1 1 101 539 17 LEU N N 118.514 0.1 1 102 540 18 GLU H H 8.993 0.02 1 103 540 18 GLU CA C 59.555 0.1 1 104 540 18 GLU CB C 28.991 0.1 1 105 540 18 GLU N N 121.172 0.1 1 106 541 19 HIS H H 8.363 0.02 1 107 541 19 HIS HA H 4.916 0.02 1 108 541 19 HIS HB2 H 3.028 0.02 2 109 541 19 HIS HB3 H 3.339 0.02 2 110 541 19 HIS CA C 56.303 0.1 1 111 541 19 HIS CB C 30.187 0.1 1 112 541 19 HIS N N 114.677 0.1 1 113 542 20 SER H H 7.512 0.02 1 114 542 20 SER HA H 4.763 0.02 1 115 542 20 SER HB2 H 3.616 0.02 2 116 542 20 SER HB3 H 3.903 0.02 2 117 542 20 SER CA C 58.429 0.1 1 118 542 20 SER CB C 65.574 0.1 1 119 542 20 SER N N 112.727 0.1 1 120 543 21 ALA H H 7.839 0.02 1 121 543 21 ALA HA H 4.981 0.02 1 122 543 21 ALA HB H 1.125 0.02 1 123 543 21 ALA CA C 50.737 0.1 1 124 543 21 ALA CB C 23.644 0.1 1 125 543 21 ALA N N 124.468 0.1 1 126 544 22 HIS H H 8.052 0.02 1 127 544 22 HIS HA H 4.961 0.02 1 128 544 22 HIS HB2 H 3.391 0.02 1 129 544 22 HIS HB3 H 3.391 0.02 1 130 544 22 HIS CA C 53.817 0.1 1 131 544 22 HIS CB C 31.508 0.1 1 132 544 22 HIS N N 111.307 0.1 1 133 545 23 VAL H H 9.133 0.02 1 134 545 23 VAL HA H 4.251 0.02 1 135 545 23 VAL HB H 2.019 0.02 1 136 545 23 VAL CA C 63.385 0.1 1 137 545 23 VAL CB C 31.867 0.1 1 138 545 23 VAL N N 122.838 0.1 1 139 546 24 LEU H H 8.675 0.02 1 140 546 24 LEU HA H 4.449 0.02 1 141 546 24 LEU HB2 H 1.316 0.02 2 142 546 24 LEU HB3 H 1.702 0.02 2 143 546 24 LEU CA C 56.694 0.1 1 144 546 24 LEU CB C 43.812 0.1 1 145 546 24 LEU N N 129.788 0.1 1 146 547 25 GLU H H 8.776 0.02 1 147 547 25 GLU HA H 5.500 0.02 1 148 547 25 GLU HB2 H 1.992 0.02 2 149 547 25 GLU HB3 H 2.121 0.02 2 150 547 25 GLU CA C 54.724 0.1 1 151 547 25 GLU CB C 32.399 0.1 1 152 547 25 GLU N N 126.722 0.1 1 153 548 26 LYS H H 8.775 0.02 1 154 548 26 LYS HA H 4.674 0.02 1 155 548 26 LYS CA C 56.788 0.1 1 156 548 26 LYS CB C 36.229 0.1 1 157 548 26 LYS N N 124.075 0.1 1 158 549 27 GLY HA2 H 4.036 0.02 1 159 549 27 GLY HA3 H 4.036 0.02 1 160 549 27 GLY CA C 47.142 0.1 1 161 550 28 GLY H H 9.044 0.02 1 162 550 28 GLY HA2 H 3.766 0.02 2 163 550 28 GLY HA3 H 4.285 0.02 2 164 550 28 GLY CA C 45.062 0.1 1 165 550 28 GLY N N 107.126 0.1 1 166 551 29 LYS H H 7.701 0.02 1 167 551 29 LYS HA H 4.742 0.02 1 168 551 29 LYS HB2 H 1.657 0.02 2 169 551 29 LYS HB3 H 1.835 0.02 2 170 551 29 LYS CA C 54.505 0.1 1 171 551 29 LYS CB C 34.760 0.1 1 172 551 29 LYS N N 119.900 0.1 1 173 552 30 VAL H H 8.510 0.02 1 174 552 30 VAL HA H 4.688 0.02 1 175 552 30 VAL HB H 2.237 0.02 1 176 552 30 VAL CA C 61.728 0.1 1 177 552 30 VAL CB C 33.009 0.1 1 178 552 30 VAL N N 122.349 0.1 1 179 553 31 PHE H H 9.170 0.02 1 180 553 31 PHE HA H 4.224 0.02 1 181 553 31 PHE HB2 H 2.134 0.02 2 182 553 31 PHE HB3 H 3.102 0.02 2 183 553 31 PHE CA C 58.023 0.1 1 184 553 31 PHE CB C 37.027 0.1 1 185 553 31 PHE N N 129.303 0.1 1 186 554 32 SER H H 8.451 0.02 1 187 554 32 SER HA H 5.732 0.02 1 188 554 32 SER HB2 H 3.875 0.02 1 189 554 32 SER HB3 H 3.875 0.02 1 190 554 32 SER CA C 57.241 0.1 1 191 554 32 SER CB C 64.714 0.1 1 192 554 32 SER N N 116.111 0.1 1 193 555 33 ALA H H 9.793 0.02 1 194 555 33 ALA HA H 5.316 0.02 1 195 555 33 ALA HB H 1.848 0.02 1 196 555 33 ALA CA C 51.941 0.1 1 197 555 33 ALA CB C 22.096 0.1 1 198 555 33 ALA N N 130.573 0.1 1 199 556 34 THR H H 9.119 0.02 1 200 556 34 THR HA H 4.831 0.02 1 201 556 34 THR HB H 4.299 0.02 1 202 556 34 THR CA C 62.885 0.1 1 203 556 34 THR CB C 70.256 0.1 1 204 556 34 THR N N 120.448 0.1 1 205 557 35 LEU H H 9.495 0.02 1 206 557 35 LEU HA H 5.309 0.02 1 207 557 35 LEU HB2 H 1.606 0.02 2 208 557 35 LEU HB3 H 2.236 0.02 2 209 557 35 LEU CA C 52.598 0.1 1 210 557 35 LEU CB C 45.609 0.1 1 211 557 35 LEU N N 126.998 0.1 1 212 558 36 GLY H H 9.370 0.02 1 213 558 36 GLY HA2 H 3.712 0.02 2 214 558 36 GLY HA3 H 5.398 0.02 2 215 558 36 GLY CA C 44.593 0.1 1 216 558 36 GLY N N 108.405 0.1 1 217 559 37 LEU H H 7.806 0.02 1 218 559 37 LEU HA H 4.196 0.02 1 219 559 37 LEU HB2 H 0.182 0.02 2 220 559 37 LEU HB3 H 0.807 0.02 2 221 559 37 LEU CA C 55.834 0.1 1 222 559 37 LEU CB C 44.415 0.1 1 223 559 37 LEU N N 117.916 0.1 1 224 560 38 VAL H H 8.155 0.02 1 225 560 38 VAL HA H 4.633 0.02 1 226 560 38 VAL HB H 2.073 0.02 1 227 560 38 VAL CA C 61.650 0.1 1 228 560 38 VAL CB C 33.462 0.1 1 229 560 38 VAL N N 128.381 0.1 1 230 561 39 ASP H H 8.553 0.02 1 231 561 39 ASP HA H 4.906 0.02 1 232 561 39 ASP HB2 H 2.401 0.02 2 233 561 39 ASP HB3 H 3.111 0.02 2 234 561 39 ASP CA C 52.895 0.1 1 235 561 39 ASP CB C 42.092 0.1 1 236 561 39 ASP N N 127.477 0.1 1 237 562 40 ILE H H 8.639 0.02 1 238 562 40 ILE HA H 4.101 0.02 1 239 562 40 ILE HB H 2.053 0.02 1 240 562 40 ILE CA C 63.244 0.1 1 241 562 40 ILE CB C 38.262 0.1 1 242 562 40 ILE N N 123.761 0.1 1 243 563 41 VAL H H 8.079 0.02 1 244 563 41 VAL HA H 3.882 0.02 1 245 563 41 VAL HB H 2.278 0.02 1 246 563 41 VAL CA C 65.511 0.1 1 247 563 41 VAL CB C 31.789 0.1 1 248 563 41 VAL N N 122.309 0.1 1 249 564 42 LYS H H 7.886 0.02 1 250 564 42 LYS HA H 4.299 0.02 1 251 564 42 LYS HB2 H 1.671 0.02 2 252 564 42 LYS HB3 H 1.944 0.02 2 253 564 42 LYS CA C 56.444 0.1 1 254 564 42 LYS CB C 33.353 0.1 1 255 564 42 LYS N N 117.620 0.1 1 256 565 43 GLY H H 8.153 0.02 1 257 565 43 GLY HA2 H 3.951 0.02 2 258 565 43 GLY HA3 H 4.128 0.02 2 259 565 43 GLY CA C 46.360 0.1 1 260 565 43 GLY N N 108.460 0.1 1 261 566 44 THR H H 7.662 0.02 1 262 566 44 THR HA H 4.571 0.02 1 263 566 44 THR HB H 4.138 0.02 1 264 566 44 THR CA C 60.508 0.1 1 265 566 44 THR N N 110.364 0.1 1 266 567 45 ASN H H 8.822 0.02 1 267 567 45 ASN HA H 5.370 0.02 1 268 567 45 ASN HB2 H 2.790 0.02 2 269 567 45 ASN HB3 H 3.022 0.02 2 270 567 45 ASN CA C 52.754 0.1 1 271 567 45 ASN CB C 39.762 0.1 1 272 567 45 ASN N N 123.209 0.1 1 273 568 46 SER H H 8.728 0.02 1 274 568 46 SER HA H 5.561 0.02 1 275 568 46 SER HB2 H 3.841 0.02 2 276 568 46 SER HB3 H 4.333 0.02 2 277 568 46 SER CA C 58.398 0.1 1 278 568 46 SER CB C 65.902 0.1 1 279 568 46 SER N N 119.867 0.1 1 280 569 47 TYR H H 8.982 0.02 1 281 569 47 TYR HA H 6.142 0.02 1 282 569 47 TYR HB2 H 2.893 0.02 2 283 569 47 TYR HB3 H 3.179 0.02 2 284 569 47 TYR CA C 55.740 0.1 1 285 569 47 TYR CB C 42.483 0.1 1 286 569 47 TYR N N 119.072 0.1 1 287 570 48 TYR H H 9.041 0.02 1 288 570 48 TYR HA H 5.043 0.02 1 289 570 48 TYR HB2 H 2.203 0.02 2 290 570 48 TYR HB3 H 2.352 0.02 2 291 570 48 TYR CA C 58.465 0.1 1 292 570 48 TYR CB C 42.525 0.1 1 293 570 48 TYR N N 124.975 0.1 1 294 571 49 LYS H H 9.737 0.02 1 295 571 49 LYS HA H 5.589 0.02 1 296 571 49 LYS HB2 H 1.857 0.02 2 297 571 49 LYS HB3 H 2.203 0.02 2 298 571 49 LYS CB C 35.995 0.1 1 299 571 49 LYS N N 130.832 0.1 1 300 572 50 LEU H H 8.755 0.02 1 301 572 50 LEU HA H 5.596 0.02 1 302 572 50 LEU HB2 H 1.493 0.02 2 303 572 50 LEU HB3 H 1.671 0.02 2 304 572 50 LEU CA C 53.583 0.1 1 305 572 50 LEU CB C 47.360 0.1 1 306 572 50 LEU N N 123.823 0.1 1 307 573 51 GLN H H 9.704 0.02 1 308 573 51 GLN HA H 5.882 0.02 1 309 573 51 GLN HB2 H 2.148 0.02 2 310 573 51 GLN HB3 H 2.446 0.02 2 311 573 51 GLN CA C 55.506 0.1 1 312 573 51 GLN CB C 35.338 0.1 1 313 573 51 GLN N N 119.293 0.1 1 314 574 52 LEU H H 8.746 0.02 1 315 574 52 LEU HA H 5.507 0.02 1 316 574 52 LEU HB2 H 1.559 0.02 2 317 574 52 LEU HB3 H 1.864 0.02 2 318 574 52 LEU CA C 55.349 0.1 1 319 574 52 LEU CB C 44.765 0.1 1 320 574 52 LEU N N 126.727 0.1 1 321 575 53 LEU H H 9.296 0.02 1 322 575 53 LEU HA H 5.090 0.02 1 323 575 53 LEU HB2 H 1.126 0.02 2 324 575 53 LEU HB3 H 2.006 0.02 2 325 575 53 LEU CA C 53.067 0.1 1 326 575 53 LEU CB C 44.187 0.1 1 327 575 53 LEU N N 125.670 0.1 1 328 576 54 GLU H H 9.053 0.02 1 329 576 54 GLU HA H 4.729 0.02 1 330 576 54 GLU HB2 H 1.553 0.02 2 331 576 54 GLU HB3 H 1.796 0.02 2 332 576 54 GLU CA C 53.333 0.1 1 333 576 54 GLU CB C 34.494 0.1 1 334 576 54 GLU N N 123.567 0.1 1 335 577 55 ASP H H 8.198 0.02 1 336 577 55 ASP HA H 4.667 0.02 1 337 577 55 ASP HB2 H 2.872 0.02 2 338 577 55 ASP HB3 H 3.224 0.02 2 339 577 55 ASP CA C 55.255 0.1 1 340 577 55 ASP CB C 43.655 0.1 1 341 577 55 ASP N N 126.816 0.1 1 342 578 56 ASP H H 8.831 0.02 1 343 578 56 ASP HA H 4.613 0.02 1 344 578 56 ASP HB2 H 2.777 0.02 1 345 578 56 ASP HB3 H 2.777 0.02 1 346 578 56 ASP CA C 57.319 0.1 1 347 578 56 ASP CB C 40.388 0.1 1 348 578 56 ASP N N 122.999 0.1 1 349 579 57 LYS H H 9.016 0.02 1 350 579 57 LYS HA H 4.571 0.02 1 351 579 57 LYS CA C 57.194 0.1 1 352 579 57 LYS CB C 34.228 0.1 1 353 579 57 LYS N N 118.517 0.1 1 354 580 58 GLU H H 8.567 0.02 1 355 580 58 GLU N N 117.579 0.1 1 356 581 59 ASN HA H 4.815 0.02 1 357 581 59 ASN HB2 H 2.879 0.02 2 358 581 59 ASN HB3 H 3.001 0.02 2 359 581 59 ASN CA C 52.895 0.1 1 360 581 59 ASN CB C 37.886 0.1 1 361 582 60 ARG H H 7.187 0.02 1 362 582 60 ARG HA H 4.326 0.02 1 363 582 60 ARG HB2 H 0.828 0.02 2 364 582 60 ARG HB3 H 1.254 0.02 2 365 582 60 ARG CA C 54.912 0.1 1 366 582 60 ARG CB C 34.228 0.1 1 367 582 60 ARG N N 121.684 0.1 1 368 583 61 TYR H H 7.891 0.02 1 369 583 61 TYR HA H 5.206 0.02 1 370 583 61 TYR HB2 H 2.195 0.02 2 371 583 61 TYR HB3 H 2.608 0.02 2 372 583 61 TYR CA C 57.335 0.1 1 373 583 61 TYR CB C 43.452 0.1 1 374 583 61 TYR N N 118.535 0.1 1 375 584 62 TRP H H 9.382 0.02 1 376 584 62 TRP HA H 5.691 0.02 1 377 584 62 TRP HB2 H 2.913 0.02 2 378 584 62 TRP HB3 H 3.109 0.02 2 379 584 62 TRP CA C 57.069 0.1 1 380 584 62 TRP CB C 36.245 0.1 1 381 584 62 TRP N N 119.317 0.1 1 382 585 63 ILE H H 9.194 0.02 1 383 585 63 ILE HA H 5.432 0.02 1 384 585 63 ILE HB H 2.195 0.02 1 385 585 63 ILE CA C 59.226 0.1 1 386 585 63 ILE CB C 39.075 0.1 1 387 585 63 ILE N N 119.906 0.1 1 388 586 64 PHE H H 9.660 0.02 1 389 586 64 PHE HA H 5.630 0.02 1 390 586 64 PHE HB2 H 2.953 0.02 1 391 586 64 PHE HB3 H 2.953 0.02 1 392 586 64 PHE CA C 56.178 0.1 1 393 586 64 PHE CB C 42.702 0.1 1 394 586 64 PHE N N 130.086 0.1 1 395 587 65 ARG H H 8.131 0.02 1 396 587 65 ARG HA H 5.432 0.02 1 397 587 65 ARG HB2 H 1.753 0.02 1 398 587 65 ARG HB3 H 1.753 0.02 1 399 587 65 ARG CA C 52.895 0.1 1 400 587 65 ARG CB C 34.822 0.1 1 401 587 65 ARG N N 124.644 0.1 1 402 588 66 SER H H 8.505 0.02 1 403 588 66 SER HA H 4.804 0.02 1 404 588 66 SER HB2 H 3.568 0.02 2 405 588 66 SER HB3 H 3.800 0.02 2 406 588 66 SER CA C 55.990 0.1 1 407 588 66 SER CB C 65.933 0.1 1 408 588 66 SER N N 114.353 0.1 1 409 589 67 TRP H H 8.276 0.02 1 410 589 67 TRP HA H 4.957 0.02 1 411 589 67 TRP HB2 H 3.224 0.02 2 412 589 67 TRP HB3 H 3.353 0.02 2 413 589 67 TRP CA C 56.788 0.1 1 414 589 67 TRP CB C 31.914 0.1 1 415 589 67 TRP N N 121.984 0.1 1 416 590 68 GLY H H 6.837 0.02 1 417 590 68 GLY HA2 H 4.026 0.02 2 418 590 68 GLY HA3 H 4.148 0.02 2 419 590 68 GLY CA C 45.735 0.1 1 420 590 68 GLY N N 104.260 0.1 1 421 591 69 ARG H H 8.191 0.02 1 422 591 69 ARG HA H 5.090 0.02 1 423 591 69 ARG HB2 H 1.951 0.02 1 424 591 69 ARG HB3 H 1.951 0.02 1 425 591 69 ARG CA C 55.130 0.1 1 426 591 69 ARG CB C 31.727 0.1 1 427 591 69 ARG N N 120.084 0.1 1 428 592 70 VAL H H 8.918 0.02 1 429 592 70 VAL HA H 3.971 0.02 1 430 592 70 VAL HB H 2.046 0.02 1 431 592 70 VAL CA C 65.089 0.1 1 432 592 70 VAL CB C 32.274 0.1 1 433 592 70 VAL N N 126.674 0.1 1 434 593 71 GLY H H 9.106 0.02 1 435 593 71 GLY HA2 H 3.867 0.02 2 436 593 71 GLY HA3 H 4.375 0.02 2 437 593 71 GLY CA C 45.375 0.1 1 438 593 71 GLY N N 115.514 0.1 1 439 594 72 THR H H 7.880 0.02 1 440 594 72 THR HA H 4.858 0.02 1 441 594 72 THR HB H 4.510 0.02 1 442 594 72 THR CA C 60.852 0.1 1 443 594 72 THR CB C 71.561 0.1 1 444 594 72 THR N N 111.745 0.1 1 445 595 73 VAL H H 8.286 0.02 1 446 595 73 VAL HA H 4.353 0.02 1 447 595 73 VAL HB H 2.422 0.02 1 448 595 73 VAL CA C 62.666 0.1 1 449 595 73 VAL CB C 31.492 0.1 1 450 595 73 VAL N N 117.588 0.1 1 451 596 74 ILE H H 8.162 0.02 1 452 596 74 ILE HA H 4.224 0.02 1 453 596 74 ILE HB H 1.998 0.02 1 454 596 74 ILE CA C 61.181 0.1 1 455 596 74 ILE CB C 38.090 0.1 1 456 596 74 ILE N N 123.132 0.1 1 457 597 75 GLY H H 8.222 0.02 1 458 597 75 GLY HA2 H 4.101 0.02 2 459 597 75 GLY HA3 H 4.299 0.02 2 460 597 75 GLY CA C 45.234 0.1 1 461 597 75 GLY N N 116.194 0.1 1 462 598 76 SER H H 7.679 0.02 1 463 598 76 SER HA H 4.428 0.02 1 464 598 76 SER HB2 H 2.517 0.02 2 465 598 76 SER HB3 H 2.974 0.02 2 466 598 76 SER CA C 57.038 0.1 1 467 598 76 SER CB C 64.620 0.1 1 468 598 76 SER N N 114.801 0.1 1 469 599 77 ASN H H 8.098 0.02 1 470 599 77 ASN HA H 4.715 0.02 1 471 599 77 ASN HB2 H 2.681 0.02 1 472 599 77 ASN HB3 H 2.681 0.02 1 473 599 77 ASN CA C 52.848 0.1 1 474 599 77 ASN CB C 41.904 0.1 1 475 599 77 ASN N N 115.817 0.1 1 476 600 78 LYS H H 8.857 0.02 1 477 600 78 LYS HA H 4.599 0.02 1 478 600 78 LYS HB2 H 1.848 0.02 2 479 600 78 LYS HB3 H 1.992 0.02 2 480 600 78 LYS CA C 56.631 0.1 1 481 600 78 LYS CB C 36.980 0.1 1 482 600 78 LYS N N 118.980 0.1 1 483 601 79 LEU H H 8.917 0.02 1 484 601 79 LEU HA H 5.479 0.02 1 485 601 79 LEU HB2 H 1.633 0.02 2 486 601 79 LEU HB3 H 2.181 0.02 2 487 601 79 LEU CA C 53.942 0.1 1 488 601 79 LEU CB C 45.109 0.1 1 489 601 79 LEU N N 129.306 0.1 1 490 602 80 GLU H H 9.247 0.02 1 491 602 80 GLU HA H 4.995 0.02 1 492 602 80 GLU HB2 H 2.135 0.02 1 493 602 80 GLU HB3 H 2.135 0.02 1 494 602 80 GLU CA C 55.005 0.1 1 495 602 80 GLU CB C 33.884 0.1 1 496 602 80 GLU N N 126.956 0.1 1 497 603 81 GLN H H 9.273 0.02 1 498 603 81 GLN HA H 4.510 0.02 1 499 603 81 GLN HB2 H 1.999 0.02 1 500 603 81 GLN HB3 H 1.999 0.02 1 501 603 81 GLN CA C 56.663 0.1 1 502 603 81 GLN CB C 28.864 0.1 1 503 603 81 GLN N N 127.337 0.1 1 504 604 82 MET H H 8.630 0.02 1 505 604 82 MET HA H 5.363 0.02 1 506 604 82 MET HB2 H 1.753 0.02 1 507 604 82 MET HB3 H 1.753 0.02 1 508 604 82 MET CA C 50.816 0.1 1 509 604 82 MET CB C 34.072 0.1 1 510 604 82 MET N N 125.143 0.1 1 511 605 83 PRO HA H 4.483 0.02 1 512 605 83 PRO HB2 H 2.154 0.02 2 513 605 83 PRO HB3 H 2.459 0.02 2 514 605 83 PRO CA C 64.948 0.1 1 515 605 83 PRO CB C 32.368 0.1 1 516 606 84 SER H H 6.951 0.02 1 517 606 84 SER HA H 4.667 0.02 1 518 606 84 SER HB2 H 4.142 0.02 1 519 606 84 SER HB3 H 4.142 0.02 1 520 606 84 SER CA C 56.881 0.1 1 521 606 84 SER CB C 66.434 0.1 1 522 606 84 SER N N 105.706 0.1 1 523 607 85 LYS H H 8.813 0.02 1 524 607 85 LYS HA H 2.574 0.02 1 525 607 85 LYS HB2 H 0.976 0.02 2 526 607 85 LYS HB3 H 1.342 0.02 2 527 607 85 LYS CA C 59.821 0.1 1 528 607 85 LYS CB C 32.071 0.1 1 529 607 85 LYS N N 124.368 0.1 1 530 608 86 GLU H H 8.709 0.02 1 531 608 86 GLU HA H 3.787 0.02 1 532 608 86 GLU HB2 H 2.005 0.02 1 533 608 86 GLU HB3 H 2.005 0.02 1 534 608 86 GLU CA C 60.915 0.1 1 535 608 86 GLU CB C 28.444 0.1 1 536 608 86 GLU N N 117.497 0.1 1 537 609 87 ASP H H 7.961 0.02 1 538 609 87 ASP HA H 4.456 0.02 1 539 609 87 ASP HB2 H 2.449 0.02 2 540 609 87 ASP HB3 H 2.688 0.02 2 541 609 87 ASP CA C 57.647 0.1 1 542 609 87 ASP CB C 41.654 0.1 1 543 609 87 ASP N N 118.805 0.1 1 544 610 88 ALA H H 7.879 0.02 1 545 610 88 ALA HA H 4.162 0.02 1 546 610 88 ALA HB H 1.425 0.02 1 547 610 88 ALA CA C 55.646 0.1 1 548 610 88 ALA CB C 17.938 0.1 1 549 610 88 ALA N N 122.115 0.1 1 550 611 89 ILE H H 8.424 0.02 1 551 611 89 ILE HA H 3.275 0.02 1 552 611 89 ILE HB H 1.425 0.02 1 553 611 89 ILE CA C 66.434 0.1 1 554 611 89 ILE CB C 38.465 0.1 1 555 611 89 ILE N N 119.725 0.1 1 556 612 90 GLU H H 7.921 0.02 1 557 612 90 GLU HA H 4.114 0.02 1 558 612 90 GLU HB2 H 2.196 0.02 1 559 612 90 GLU HB3 H 2.196 0.02 1 560 612 90 GLU CA C 59.930 0.1 1 561 612 90 GLU CB C 29.585 0.1 1 562 612 90 GLU N N 118.814 0.1 1 563 613 91 HIS H H 8.326 0.02 1 564 613 91 HIS HA H 4.497 0.02 1 565 613 91 HIS HB2 H 3.282 0.02 1 566 613 91 HIS HB3 H 3.282 0.02 1 567 613 91 HIS CA C 59.695 0.1 1 568 613 91 HIS CB C 31.414 0.1 1 569 613 91 HIS N N 119.429 0.1 1 570 614 92 PHE H H 8.873 0.02 1 571 614 92 PHE HA H 3.800 0.02 1 572 614 92 PHE HB2 H 3.084 0.02 2 573 614 92 PHE HB3 H 3.418 0.02 2 574 614 92 PHE CA C 62.510 0.1 1 575 614 92 PHE CB C 40.060 0.1 1 576 614 92 PHE N N 119.215 0.1 1 577 615 93 MET H H 8.641 0.02 1 578 615 93 MET HA H 3.828 0.02 1 579 615 93 MET HB2 H 2.520 0.02 2 580 615 93 MET HB3 H 2.594 0.02 2 581 615 93 MET CA C 61.196 0.1 1 582 615 93 MET CB C 32.977 0.1 1 583 615 93 MET N N 115.918 0.1 1 584 616 94 LYS H H 8.265 0.02 1 585 616 94 LYS HA H 4.251 0.02 1 586 616 94 LYS HB2 H 2.026 0.02 1 587 616 94 LYS HB3 H 2.026 0.02 1 588 616 94 LYS CA C 59.695 0.1 1 589 616 94 LYS CB C 32.399 0.1 1 590 616 94 LYS N N 121.898 0.1 1 591 617 95 LEU H H 8.219 0.02 1 592 617 95 LEU HA H 3.991 0.02 1 593 617 95 LEU HB2 H 1.234 0.02 2 594 617 95 LEU HB3 H 1.725 0.02 2 595 617 95 LEU CA C 57.710 0.1 1 596 617 95 LEU CB C 42.201 0.1 1 597 617 95 LEU N N 121.531 0.1 1 598 618 96 TYR H H 8.394 0.02 1 599 618 96 TYR HA H 3.527 0.02 1 600 618 96 TYR HB2 H 2.503 0.02 2 601 618 96 TYR HB3 H 3.084 0.02 2 602 618 96 TYR CA C 63.151 0.1 1 603 618 96 TYR CB C 38.871 0.1 1 604 618 96 TYR N N 118.882 0.1 1 605 619 97 GLU H H 8.347 0.02 1 606 619 97 GLU HA H 4.462 0.02 1 607 619 97 GLU HB2 H 2.169 0.02 2 608 619 97 GLU HB3 H 2.415 0.02 2 609 619 97 GLU CA C 58.992 0.1 1 610 619 97 GLU CB C 29.569 0.1 1 611 619 97 GLU N N 122.705 0.1 1 612 620 98 GLU H H 8.375 0.02 1 613 620 98 GLU HB2 H 2.066 0.02 2 614 620 98 GLU HB3 H 2.154 0.02 2 615 620 98 GLU CA C 59.555 0.1 1 616 620 98 GLU CB C 29.444 0.1 1 617 620 98 GLU N N 122.269 0.1 1 618 621 99 LYS H H 7.729 0.02 1 619 621 99 LYS HA H 4.148 0.02 1 620 621 99 LYS HB2 H 1.111 0.02 2 621 621 99 LYS HB3 H 1.480 0.02 2 622 621 99 LYS CA C 56.475 0.1 1 623 621 99 LYS CB C 31.461 0.1 1 624 621 99 LYS N N 113.603 0.1 1 625 622 100 THR H H 8.016 0.02 1 626 622 100 THR HA H 5.432 0.02 1 627 622 100 THR HB H 4.776 0.02 1 628 622 100 THR CA C 62.650 0.1 1 629 622 100 THR CB C 72.984 0.1 1 630 622 100 THR N N 105.257 0.1 1 631 623 101 GLY H H 8.779 0.02 1 632 623 101 GLY HA2 H 3.916 0.02 2 633 623 101 GLY HA3 H 4.087 0.02 2 634 623 101 GLY CA C 45.922 0.1 1 635 623 101 GLY N N 112.992 0.1 1 636 624 102 ASN H H 8.633 0.02 1 637 624 102 ASN HA H 5.009 0.02 1 638 624 102 ASN HB2 H 2.626 0.02 2 639 624 102 ASN HB3 H 2.777 0.02 2 640 624 102 ASN CA C 51.941 0.1 1 641 624 102 ASN CB C 44.046 0.1 1 642 624 102 ASN N N 118.481 0.1 1 643 625 103 ALA H H 8.607 0.02 1 644 625 103 ALA HA H 4.695 0.02 1 645 625 103 ALA HB H 1.493 0.02 1 646 625 103 ALA CA C 51.644 0.1 1 647 625 103 ALA CB C 18.798 0.1 1 648 625 103 ALA N N 120.864 0.1 1 649 626 104 TRP H H 9.860 0.02 1 650 626 104 TRP HA H 4.258 0.02 1 651 626 104 TRP HB2 H 3.050 0.02 1 652 626 104 TRP HB3 H 3.050 0.02 1 653 626 104 TRP CA C 59.461 0.1 1 654 626 104 TRP CB C 30.632 0.1 1 655 626 104 TRP N N 126.358 0.1 1 656 627 105 HIS H H 7.955 0.02 1 657 627 105 HIS HA H 4.340 0.02 1 658 627 105 HIS HB2 H 3.043 0.02 2 659 627 105 HIS HB3 H 3.275 0.02 2 660 627 105 HIS CA C 55.943 0.1 1 661 627 105 HIS CB C 29.679 0.1 1 662 627 105 HIS N N 112.144 0.1 1 663 628 106 SER H H 7.367 0.02 1 664 628 106 SER HA H 4.374 0.02 1 665 628 106 SER HB2 H 4.101 0.02 1 666 628 106 SER HB3 H 4.101 0.02 1 667 628 106 SER CA C 59.086 0.1 1 668 628 106 SER CB C 64.010 0.1 1 669 628 106 SER N N 115.013 0.1 1 670 629 107 LYS HA H 4.280 0.02 1 671 629 107 LYS HB2 H 1.850 0.02 2 672 629 107 LYS HB3 H 1.985 0.02 2 673 629 107 LYS CA C 57.647 0.1 1 674 629 107 LYS CB C 32.743 0.1 1 675 630 108 ASN H H 8.099 0.02 1 676 630 108 ASN HA H 4.974 0.02 1 677 630 108 ASN HB2 H 2.667 0.02 2 678 630 108 ASN HB3 H 2.777 0.02 2 679 630 108 ASN CA C 52.144 0.1 1 680 630 108 ASN CB C 40.685 0.1 1 681 630 108 ASN N N 116.744 0.1 1 682 631 109 PHE H H 8.740 0.02 1 683 631 109 PHE HA H 4.436 0.02 1 684 631 109 PHE HB2 H 3.048 0.02 1 685 631 109 PHE HB3 H 3.048 0.02 1 686 631 109 PHE CA C 58.362 0.1 1 687 631 109 PHE CB C 41.103 0.1 1 688 631 109 PHE N N 124.963 0.1 1 689 632 110 THR H H 8.679 0.02 1 690 632 110 THR HA H 4.237 0.02 1 691 632 110 THR HB H 3.561 0.02 1 692 632 110 THR CA C 61.478 0.1 1 693 632 110 THR CB C 70.748 0.1 1 694 632 110 THR N N 127.861 0.1 1 695 633 111 LYS H H 8.460 0.02 1 696 633 111 LYS HA H 4.510 0.02 1 697 633 111 LYS HB2 H 1.691 0.02 1 698 633 111 LYS HB3 H 1.691 0.02 1 699 633 111 LYS CA C 56.725 0.1 1 700 633 111 LYS CB C 32.696 0.1 1 701 633 111 LYS N N 126.319 0.1 1 702 634 112 TYR H H 8.974 0.02 1 703 634 112 TYR HA H 4.988 0.02 1 704 634 112 TYR HB2 H 2.497 0.02 2 705 634 112 TYR HB3 H 3.179 0.02 2 706 634 112 TYR CA C 56.240 0.1 1 707 634 112 TYR CB C 39.419 0.1 1 708 634 112 TYR N N 126.867 0.1 1 709 635 113 PRO HA H 4.462 0.02 1 710 635 113 PRO HB2 H 2.019 0.02 2 711 635 113 PRO HB3 H 2.486 0.02 2 712 635 113 PRO CA C 64.010 0.1 1 713 635 113 PRO CB C 32.211 0.1 1 714 636 114 LYS H H 8.891 0.02 1 715 636 114 LYS HA H 3.896 0.02 1 716 636 114 LYS HB2 H 2.121 0.02 1 717 636 114 LYS HB3 H 2.121 0.02 1 718 636 114 LYS CA C 57.788 0.1 1 719 636 114 LYS CB C 30.195 0.1 1 720 636 114 LYS N N 114.869 0.1 1 721 637 115 LYS H H 7.497 0.02 1 722 637 115 LYS HA H 4.886 0.02 1 723 637 115 LYS HB2 H 2.108 0.02 2 724 637 115 LYS HB3 H 2.306 0.02 2 725 637 115 LYS CA C 53.833 0.1 1 726 637 115 LYS CB C 34.103 0.1 1 727 637 115 LYS N N 117.225 0.1 1 728 638 116 PHE H H 8.312 0.02 1 729 638 116 PHE HA H 4.667 0.02 1 730 638 116 PHE HB2 H 2.565 0.02 2 731 638 116 PHE HB3 H 2.927 0.02 2 732 638 116 PHE CA C 58.023 0.1 1 733 638 116 PHE CB C 41.513 0.1 1 734 638 116 PHE N N 118.307 0.1 1 735 639 117 TYR H H 8.707 0.02 1 736 639 117 TYR HA H 5.411 0.02 1 737 639 117 TYR HB2 H 3.104 0.02 2 738 639 117 TYR HB3 H 3.268 0.02 2 739 639 117 TYR CA C 53.911 0.1 1 740 639 117 TYR CB C 39.153 0.1 1 741 639 117 TYR N N 114.487 0.1 1 742 640 118 PRO HA H 4.749 0.02 1 743 640 118 PRO HB2 H 1.985 0.02 2 744 640 118 PRO HB3 H 2.463 0.02 2 745 640 118 PRO CA C 63.651 0.1 1 746 640 118 PRO CB C 31.977 0.1 1 747 641 119 LEU H H 8.455 0.02 1 748 641 119 LEU HA H 4.442 0.02 1 749 641 119 LEU HB2 H 1.623 0.02 1 750 641 119 LEU HB3 H 1.623 0.02 1 751 641 119 LEU CA C 55.678 0.1 1 752 641 119 LEU CB C 42.874 0.1 1 753 641 119 LEU N N 124.534 0.1 1 754 642 120 GLU H H 8.697 0.02 1 755 642 120 GLU HA H 4.394 0.02 1 756 642 120 GLU HB2 H 2.101 0.02 1 757 642 120 GLU HB3 H 2.101 0.02 1 758 642 120 GLU CA C 56.663 0.1 1 759 642 120 GLU CB C 29.976 0.1 1 760 642 120 GLU N N 120.907 0.1 1 761 643 121 ILE H H 7.988 0.02 1 762 643 121 ILE HA H 4.142 0.02 1 763 643 121 ILE HB H 1.814 0.02 1 764 643 121 ILE CA C 61.290 0.1 1 765 643 121 ILE CB C 39.106 0.1 1 766 643 121 ILE N N 121.352 0.1 1 767 644 122 ASP H H 8.211 0.02 1 768 644 122 ASP HA H 4.729 0.02 1 769 644 122 ASP HB2 H 2.620 0.02 2 770 644 122 ASP HB3 H 2.763 0.02 2 771 644 122 ASP CA C 53.833 0.1 1 772 644 122 ASP CB C 41.357 0.1 1 773 644 122 ASP N N 123.455 0.1 1 774 645 123 TYR H H 8.189 0.02 1 775 645 123 TYR HA H 4.613 0.02 1 776 645 123 TYR HB2 H 2.988 0.02 2 777 645 123 TYR HB3 H 3.207 0.02 2 778 645 123 TYR CA C 58.382 0.1 1 779 645 123 TYR CB C 38.684 0.1 1 780 645 123 TYR N N 122.049 0.1 1 781 646 124 GLY H H 8.496 0.02 1 782 646 124 GLY HA2 H 3.998 0.02 1 783 646 124 GLY HA3 H 3.998 0.02 1 784 646 124 GLY CA C 45.563 0.1 1 785 646 124 GLY N N 110.306 0.1 1 786 647 125 GLN H H 8.238 0.02 1 787 647 125 GLN HA H 4.449 0.02 1 788 647 125 GLN HB2 H 2.033 0.02 2 789 647 125 GLN HB3 H 2.210 0.02 2 790 647 125 GLN CA C 55.724 0.1 1 791 647 125 GLN CB C 29.773 0.1 1 792 647 125 GLN N N 119.578 0.1 1 793 648 126 ASP H H 8.485 0.02 1 794 648 126 ASP HA H 4.701 0.02 1 795 648 126 ASP HB2 H 2.647 0.02 2 796 648 126 ASP HB3 H 2.811 0.02 2 797 648 126 ASP CA C 54.646 0.1 1 798 648 126 ASP CB C 41.341 0.1 1 799 648 126 ASP N N 122.007 0.1 1 800 649 127 GLU H H 7.916 0.02 1 801 649 127 GLU HA H 4.169 0.02 1 802 649 127 GLU HB2 H 1.951 0.02 2 803 649 127 GLU HB3 H 2.094 0.02 2 804 649 127 GLU CA C 58.101 0.1 1 805 649 127 GLU CB C 31.305 0.1 1 806 649 127 GLU N N 125.745 0.1 1 stop_ save_