data_18464 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of Ca2+ binding domain 2B of the third isoform of the Na+/Ca2+ exchanger ; _BMRB_accession_number 18464 _BMRB_flat_file_name bmr18464.str _Entry_type original _Submission_date 2012-05-15 _Accession_date 2012-05-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The solution structure of calcium binding domain 2B of NCX3 is solved in excess of 10 mM CaCl2. However, Ca ions are not modeled in the structure, because resonances of crucial coordinating residues are lacking: res 605 to 610 and 665 to 669. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Breukels Vincent . . 2 Touw Wouter G. . 3 Vuister Geerten W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 737 "13C chemical shifts" 572 "15N chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-07 update BMRB 'update entry citation' 2012-07-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7008 'Entry containing resonance assignments of CBD2 of NCX isoform 1' 7009 'Entry containing assignments of CBD1 of NCX isoform 1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure note: solution structure of Ca2+ binding domain 2B of the third isoform of the Na+/Ca2+ exchanger' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22806131 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Breukels Vincent . . 2 Touw Wouter G. . 3 Vuister Geerten W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 54 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 115 _Page_last 121 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NCX3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NCX3 $NCX3 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_NCX3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NCX3 _Molecular_mass 16781.945 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 157 _Mol_residue_sequence ; MASHHHHHHHAGIFTFECDT IHVSESIGVMEVKVLRTSGA RGTVIVPFRTVEGTAKGGGE DFEDAYGELEFKNDETVKTI RVKIVDEEEYERQENFFIAL GEPKWMERGISEVTDRKLTV EEEEAKRIAEMGKPVLGEHP KLEVIIEESYEFKSTVD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 519 MET 2 520 ALA 3 521 SER 4 522 HIS 5 523 HIS 6 524 HIS 7 525 HIS 8 526 HIS 9 527 HIS 10 528 HIS 11 529 ALA 12 530 GLY 13 531 ILE 14 532 PHE 15 533 THR 16 534 PHE 17 535 GLU 18 536 CYS 19 537 ASP 20 538 THR 21 539 ILE 22 540 HIS 23 541 VAL 24 542 SER 25 543 GLU 26 544 SER 27 545 ILE 28 546 GLY 29 547 VAL 30 548 MET 31 549 GLU 32 550 VAL 33 551 LYS 34 552 VAL 35 553 LEU 36 554 ARG 37 555 THR 38 556 SER 39 557 GLY 40 558 ALA 41 559 ARG 42 560 GLY 43 561 THR 44 562 VAL 45 563 ILE 46 564 VAL 47 565 PRO 48 566 PHE 49 567 ARG 50 568 THR 51 569 VAL 52 570 GLU 53 571 GLY 54 572 THR 55 573 ALA 56 574 LYS 57 575 GLY 58 576 GLY 59 577 GLY 60 578 GLU 61 579 ASP 62 580 PHE 63 581 GLU 64 582 ASP 65 583 ALA 66 584 TYR 67 585 GLY 68 586 GLU 69 587 LEU 70 588 GLU 71 589 PHE 72 590 LYS 73 591 ASN 74 592 ASP 75 593 GLU 76 594 THR 77 595 VAL 78 596 LYS 79 597 THR 80 598 ILE 81 599 ARG 82 600 VAL 83 601 LYS 84 602 ILE 85 603 VAL 86 604 ASP 87 605 GLU 88 606 GLU 89 607 GLU 90 608 TYR 91 609 GLU 92 610 ARG 93 611 GLN 94 612 GLU 95 613 ASN 96 614 PHE 97 615 PHE 98 616 ILE 99 617 ALA 100 618 LEU 101 619 GLY 102 620 GLU 103 621 PRO 104 622 LYS 105 623 TRP 106 624 MET 107 625 GLU 108 626 ARG 109 627 GLY 110 628 ILE 111 629 SER 112 630 GLU 113 631 VAL 114 632 THR 115 633 ASP 116 634 ARG 117 635 LYS 118 636 LEU 119 637 THR 120 638 VAL 121 639 GLU 122 640 GLU 123 641 GLU 124 642 GLU 125 643 ALA 126 644 LYS 127 645 ARG 128 646 ILE 129 647 ALA 130 648 GLU 131 649 MET 132 650 GLY 133 651 LYS 134 652 PRO 135 653 VAL 136 654 LEU 137 655 GLY 138 656 GLU 139 657 HIS 140 658 PRO 141 659 LYS 142 660 LEU 143 661 GLU 144 662 VAL 145 663 ILE 146 664 ILE 147 665 GLU 148 666 GLU 149 667 SER 150 668 TYR 151 669 GLU 152 670 PHE 153 671 LYS 154 672 SER 155 673 THR 156 674 VAL 157 675 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LT9 "The Solution Structure Of Ca2+ Binding Domain 2b Of The Third Isoform Of The Na+CA2+ EXCHANGER" 100.00 157 100.00 100.00 4.92e-107 GB EDL02702 "solute carrier family 8 (sodium/calcium exchanger), member 3, isoform CRA_a, partial [Mus musculus]" 50.96 152 100.00 100.00 1.25e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NCX3 'House mouse' 10090 Eukaryota Metazoa Mus musculus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $NCX3 'recombinant technology' . Escherichia coli BL21(DE3) pET23b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCX3 0.5 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' CaCl2 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_pf1phage _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCX3 0.5 mM '[U-100% 15N]' HEPES 20 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' CaCl2 10 mM 'natural abundance' 'Pf1 phage' 8 mg/mL 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_isotrope _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCX3 0.5 mM '[U-100% 15N]' HEPES 20 mM 'natural abundance' beta-mercaptoethanol 20 mM 'natural abundance' CaCl2 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version 2.2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/bax/NMRPipe stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 2007 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . http://spin.niddk.nih.gov/bax/NMRPipe stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . http://www.cyana.org stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_YASARA _Saveframe_category software _Name YASARA _Version 11.9.18 loop_ _Vendor _Address _Electronic_address 'E. Krieger, Koraimann G, Vriend G' . http://www.yasara.org stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_1H-15N_IPAP_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $sample_pf1phage save_ save_2D_1H-13C_IPAP_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C IPAP HSQC' _Sample_label $sample_isotrope save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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' 20 . mM pH 7.0 0.1 pH pressure 1 . atm temperature 306 1 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-13C NOESY aromatic' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NCX3 _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 1 527 9 HIS HA H 4.662 0.010 1 2 527 9 HIS HB2 H 3.112 0.010 2 3 527 9 HIS HB3 H 2.994 0.010 2 4 527 9 HIS CA C 55.803 0.100 1 5 527 9 HIS CB C 30.851 0.100 1 6 528 10 HIS H H 7.989 0.010 1 7 528 10 HIS HA H 4.330 0.010 1 8 528 10 HIS HB2 H 2.940 0.010 2 9 528 10 HIS HB3 H 2.916 0.010 2 10 528 10 HIS HD2 H 6.828 0.010 1 11 528 10 HIS HE1 H 7.719 0.010 1 12 528 10 HIS CA C 57.549 0.100 1 13 528 10 HIS CB C 33.069 0.100 1 14 528 10 HIS CD2 C 119.456 0.100 1 15 528 10 HIS CE1 C 138.438 0.100 1 16 528 10 HIS N N 122.177 0.100 1 17 529 11 ALA H H 8.245 0.010 1 18 529 11 ALA HA H 4.490 0.010 1 19 529 11 ALA HB H 0.400 0.010 1 20 529 11 ALA CA C 53.394 0.100 1 21 529 11 ALA CB C 19.131 0.100 1 22 529 11 ALA N N 125.106 0.100 1 23 530 12 GLY H H 7.365 0.010 1 24 530 12 GLY HA2 H 3.849 0.010 2 25 530 12 GLY HA3 H 3.470 0.010 2 26 530 12 GLY C C 171.617 0.100 1 27 530 12 GLY CA C 44.529 0.100 1 28 530 12 GLY N N 107.513 0.100 1 29 531 13 ILE H H 8.100 0.010 1 30 531 13 ILE HA H 4.672 0.010 1 31 531 13 ILE HB H 1.490 0.010 1 32 531 13 ILE HG12 H 1.133 0.010 2 33 531 13 ILE HG13 H 1.133 0.010 2 34 531 13 ILE HG2 H 0.514 0.010 1 35 531 13 ILE HD1 H 0.579 0.010 1 36 531 13 ILE C C 177.630 0.100 1 37 531 13 ILE CA C 60.320 0.100 1 38 531 13 ILE CB C 37.838 0.100 1 39 531 13 ILE CG1 C 26.691 0.100 1 40 531 13 ILE CG2 C 17.577 0.100 1 41 531 13 ILE CD1 C 13.207 0.100 1 42 531 13 ILE N N 121.275 0.100 1 43 532 14 PHE H H 8.857 0.010 1 44 532 14 PHE HA H 5.333 0.010 1 45 532 14 PHE HB2 H 2.659 0.010 2 46 532 14 PHE HB3 H 2.311 0.010 2 47 532 14 PHE HD1 H 6.637 0.010 3 48 532 14 PHE HD2 H 6.637 0.010 3 49 532 14 PHE C C 175.636 0.100 1 50 532 14 PHE CA C 57.659 0.100 1 51 532 14 PHE CB C 41.159 0.100 1 52 532 14 PHE CD1 C 131.590 0.100 3 53 532 14 PHE CD2 C 131.590 0.100 3 54 532 14 PHE N N 126.918 0.100 1 55 533 15 THR H H 8.896 0.010 1 56 533 15 THR HA H 4.521 0.010 1 57 533 15 THR HB H 3.792 0.010 1 58 533 15 THR HG2 H 1.136 0.010 1 59 533 15 THR C C 171.776 0.100 1 60 533 15 THR CA C 60.237 0.100 1 61 533 15 THR CB C 70.660 0.100 1 62 533 15 THR CG2 C 18.852 0.100 1 63 533 15 THR N N 117.502 0.100 1 64 534 16 PHE H H 8.700 0.010 1 65 534 16 PHE HA H 5.256 0.010 1 66 534 16 PHE HB2 H 3.696 0.010 2 67 534 16 PHE HB3 H 3.222 0.010 2 68 534 16 PHE HD1 H 7.503 0.010 3 69 534 16 PHE HD2 H 7.503 0.010 3 70 534 16 PHE HE1 H 7.036 0.010 3 71 534 16 PHE HE2 H 7.036 0.010 3 72 534 16 PHE HZ H 6.661 0.010 1 73 534 16 PHE C C 178.264 0.100 1 74 534 16 PHE CA C 60.092 0.100 1 75 534 16 PHE CB C 40.134 0.100 1 76 534 16 PHE CD1 C 132.482 0.100 3 77 534 16 PHE CD2 C 132.482 0.100 3 78 534 16 PHE CE1 C 130.943 0.100 3 79 534 16 PHE CE2 C 130.943 0.100 3 80 534 16 PHE CZ C 128.087 0.100 1 81 534 16 PHE N N 123.348 0.100 1 82 535 17 GLU H H 10.409 0.010 1 83 535 17 GLU HA H 4.183 0.010 1 84 535 17 GLU HB2 H 2.305 0.010 2 85 535 17 GLU HB3 H 2.253 0.010 2 86 535 17 GLU HG2 H 2.487 0.010 2 87 535 17 GLU HG3 H 2.310 0.010 2 88 535 17 GLU CA C 59.084 0.100 1 89 535 17 GLU CB C 31.337 0.100 1 90 535 17 GLU CG C 38.628 0.100 1 91 535 17 GLU N N 119.865 0.100 1 92 536 18 CYS H H 7.573 0.010 1 93 536 18 CYS HA H 4.034 0.010 1 94 536 18 CYS HB2 H 3.229 0.010 2 95 536 18 CYS HB3 H 3.121 0.010 2 96 536 18 CYS CA C 54.827 0.100 1 97 536 18 CYS CB C 42.197 0.100 1 98 536 18 CYS N N 112.803 0.100 1 99 537 19 ASP H H 7.842 0.010 1 100 537 19 ASP HA H 4.854 0.010 1 101 537 19 ASP HB2 H 2.842 0.010 2 102 537 19 ASP HB3 H 2.842 0.010 2 103 537 19 ASP CA C 55.291 0.100 1 104 537 19 ASP CB C 42.321 0.100 1 105 537 19 ASP N N 111.845 0.100 1 106 538 20 THR H H 7.267 0.010 1 107 538 20 THR HA H 5.499 0.010 1 108 538 20 THR HB H 3.734 0.010 1 109 538 20 THR HG2 H 0.966 0.010 1 110 538 20 THR CA C 61.435 0.100 1 111 538 20 THR CB C 72.869 0.100 1 112 538 20 THR CG2 C 21.822 0.100 1 113 538 20 THR N N 116.258 0.100 1 114 539 21 ILE H H 8.999 0.010 1 115 539 21 ILE HA H 4.598 0.010 1 116 539 21 ILE HB H 1.578 0.010 1 117 539 21 ILE HG12 H 0.756 0.010 2 118 539 21 ILE HG13 H 0.756 0.010 2 119 539 21 ILE HG2 H 0.750 0.010 1 120 539 21 ILE HD1 H 0.793 0.010 1 121 539 21 ILE CA C 59.533 0.100 1 122 539 21 ILE CB C 42.799 0.100 1 123 539 21 ILE CG1 C 26.183 0.100 1 124 539 21 ILE CG2 C 17.518 0.100 1 125 539 21 ILE CD1 C 14.157 0.100 1 126 539 21 ILE N N 124.508 0.100 1 127 540 22 HIS H H 8.448 0.010 1 128 540 22 HIS HA H 5.411 0.010 1 129 540 22 HIS HB2 H 3.021 0.010 2 130 540 22 HIS HB3 H 2.900 0.010 2 131 540 22 HIS HD2 H 6.961 0.010 1 132 540 22 HIS HE1 H 8.198 0.010 1 133 540 22 HIS CA C 54.368 0.100 1 134 540 22 HIS CB C 30.304 0.100 1 135 540 22 HIS CD2 C 120.065 0.100 1 136 540 22 HIS CE1 C 136.298 0.100 1 137 540 22 HIS N N 124.190 0.100 1 138 541 23 VAL H H 9.251 0.010 1 139 541 23 VAL HA H 4.675 0.010 1 140 541 23 VAL HB H 2.030 0.010 1 141 541 23 VAL HG1 H 0.802 0.010 2 142 541 23 VAL HG2 H 0.733 0.010 2 143 541 23 VAL C C 173.626 0.100 1 144 541 23 VAL CA C 58.740 0.100 1 145 541 23 VAL CB C 36.067 0.100 1 146 541 23 VAL CG1 C 21.759 0.100 2 147 541 23 VAL CG2 C 19.563 0.100 2 148 541 23 VAL N N 117.397 0.100 1 149 542 24 SER H H 8.264 0.010 1 150 542 24 SER HA H 4.462 0.010 1 151 542 24 SER HB2 H 3.667 0.010 2 152 542 24 SER HB3 H 3.667 0.010 2 153 542 24 SER C C 176.302 0.100 1 154 542 24 SER CA C 57.219 0.100 1 155 542 24 SER CB C 63.946 0.100 1 156 542 24 SER N N 116.666 0.100 1 157 543 25 GLU H H 8.699 0.010 1 158 543 25 GLU HA H 3.840 0.010 1 159 543 25 GLU HB2 H 2.164 0.010 2 160 543 25 GLU HB3 H 1.979 0.010 2 161 543 25 GLU HG2 H 2.819 0.010 2 162 543 25 GLU HG3 H 2.481 0.010 2 163 543 25 GLU C C 175.878 0.100 1 164 543 25 GLU CA C 58.136 0.100 1 165 543 25 GLU CB C 30.006 0.100 1 166 543 25 GLU CG C 37.185 0.100 1 167 543 25 GLU N N 125.811 0.100 1 168 544 26 SER H H 7.884 0.010 1 169 544 26 SER HA H 4.362 0.010 1 170 544 26 SER HB2 H 3.942 0.010 2 171 544 26 SER HB3 H 3.942 0.010 2 172 544 26 SER C C 175.049 0.100 1 173 544 26 SER CA C 57.579 0.100 1 174 544 26 SER CB C 63.680 0.100 1 175 544 26 SER N N 108.983 0.100 1 176 545 27 ILE H H 7.560 0.010 1 177 545 27 ILE HA H 3.970 0.010 1 178 545 27 ILE HB H 2.155 0.010 1 179 545 27 ILE HG12 H 1.579 0.010 2 180 545 27 ILE HG13 H 1.264 0.010 2 181 545 27 ILE HG2 H 0.818 0.010 1 182 545 27 ILE HD1 H 1.010 0.010 1 183 545 27 ILE C C 174.330 0.100 1 184 545 27 ILE CA C 63.143 0.100 1 185 545 27 ILE CB C 39.126 0.100 1 186 545 27 ILE CG1 C 29.150 0.100 1 187 545 27 ILE CG2 C 17.776 0.100 1 188 545 27 ILE CD1 C 14.702 0.100 1 189 545 27 ILE N N 121.625 0.100 1 190 546 28 GLY H H 8.632 0.010 1 191 546 28 GLY HA2 H 4.335 0.010 2 192 546 28 GLY HA3 H 3.454 0.010 2 193 546 28 GLY C C 172.439 0.100 1 194 546 28 GLY CA C 46.135 0.100 1 195 546 28 GLY N N 112.886 0.100 1 196 547 29 VAL H H 7.926 0.010 1 197 547 29 VAL HA H 4.495 0.010 1 198 547 29 VAL HB H 1.946 0.010 1 199 547 29 VAL HG1 H 0.919 0.010 2 200 547 29 VAL HG2 H 0.782 0.010 2 201 547 29 VAL C C 175.111 0.100 1 202 547 29 VAL CA C 61.410 0.100 1 203 547 29 VAL CB C 33.597 0.100 1 204 547 29 VAL CG1 C 21.589 0.100 2 205 547 29 VAL CG2 C 21.589 0.100 2 206 547 29 VAL N N 125.744 0.100 1 207 548 30 MET H H 9.067 0.010 1 208 548 30 MET HA H 4.572 0.010 1 209 548 30 MET HB2 H 2.015 0.010 2 210 548 30 MET HB3 H 2.015 0.010 2 211 548 30 MET HG2 H 2.548 0.010 2 212 548 30 MET HG3 H 2.334 0.010 2 213 548 30 MET HE H 1.715 0.010 1 214 548 30 MET C C 173.606 0.100 1 215 548 30 MET CA C 54.344 0.100 1 216 548 30 MET CB C 35.116 0.100 1 217 548 30 MET CG C 31.418 0.100 1 218 548 30 MET CE C 17.478 0.100 1 219 548 30 MET N N 127.617 0.100 1 220 549 31 GLU H H 8.456 0.010 1 221 549 31 GLU HA H 5.275 0.010 1 222 549 31 GLU HB2 H 1.880 0.010 2 223 549 31 GLU HB3 H 1.825 0.010 2 224 549 31 GLU HG2 H 2.105 0.010 2 225 549 31 GLU HG3 H 1.942 0.010 2 226 549 31 GLU C C 175.567 0.100 1 227 549 31 GLU CA C 55.009 0.100 1 228 549 31 GLU CB C 32.791 0.100 1 229 549 31 GLU CG C 37.488 0.100 1 230 549 31 GLU N N 123.813 0.100 1 231 550 32 VAL H H 8.906 0.010 1 232 550 32 VAL HA H 4.574 0.010 1 233 550 32 VAL HB H 2.026 0.010 1 234 550 32 VAL HG1 H 0.790 0.010 2 235 550 32 VAL HG2 H 0.766 0.010 2 236 550 32 VAL C C 174.302 0.100 1 237 550 32 VAL CA C 59.507 0.100 1 238 550 32 VAL CB C 35.123 0.100 1 239 550 32 VAL CG1 C 22.294 0.100 2 240 550 32 VAL CG2 C 19.945 0.100 2 241 550 32 VAL N N 120.851 0.100 1 242 551 33 LYS H H 8.570 0.010 1 243 551 33 LYS HA H 4.705 0.010 1 244 551 33 LYS C C 175.710 0.100 1 245 551 33 LYS CA C 56.476 0.100 1 246 551 33 LYS CB C 34.874 0.100 1 247 551 33 LYS N N 121.748 0.100 1 248 552 34 VAL H H 8.920 0.010 1 249 552 34 VAL HA H 4.013 0.010 1 250 552 34 VAL HB H 1.847 0.010 1 251 552 34 VAL HG1 H 0.557 0.010 2 252 552 34 VAL HG2 H 0.743 0.010 2 253 552 34 VAL C C 174.213 0.100 1 254 552 34 VAL CA C 62.624 0.100 1 255 552 34 VAL CB C 33.168 0.100 1 256 552 34 VAL CG1 C 22.402 0.100 2 257 552 34 VAL CG2 C 21.364 0.100 2 258 552 34 VAL N N 121.485 0.100 1 259 553 35 LEU H H 8.844 0.010 1 260 553 35 LEU HA H 4.882 0.010 1 261 553 35 LEU HB2 H 1.735 0.010 2 262 553 35 LEU HB3 H 1.401 0.010 2 263 553 35 LEU HG H 1.695 0.010 1 264 553 35 LEU HD1 H 0.914 0.010 2 265 553 35 LEU HD2 H 0.914 0.010 2 266 553 35 LEU C C 174.656 0.100 1 267 553 35 LEU CA C 53.946 0.100 1 268 553 35 LEU CB C 43.713 0.100 1 269 553 35 LEU CG C 27.664 0.100 1 270 553 35 LEU CD1 C 23.532 0.100 2 271 553 35 LEU CD2 C 25.511 0.100 2 272 553 35 LEU N N 125.296 0.100 1 273 554 36 ARG H H 8.135 0.010 1 274 554 36 ARG HA H 3.797 0.010 1 275 554 36 ARG HB2 H 1.760 0.010 2 276 554 36 ARG HB3 H 0.763 0.010 2 277 554 36 ARG HG2 H 1.489 0.010 2 278 554 36 ARG HG3 H 0.103 0.010 2 279 554 36 ARG HD2 H 3.493 0.010 2 280 554 36 ARG HD3 H 2.700 0.010 2 281 554 36 ARG C C 175.732 0.100 1 282 554 36 ARG CA C 53.663 0.100 1 283 554 36 ARG CB C 33.848 0.100 1 284 554 36 ARG CG C 24.450 0.100 1 285 554 36 ARG CD C 45.845 0.100 1 286 554 36 ARG N N 122.811 0.100 1 287 555 37 THR H H 8.911 0.010 1 288 555 37 THR HA H 4.679 0.010 1 289 555 37 THR HB H 4.217 0.010 1 290 555 37 THR HG2 H 1.041 0.010 1 291 555 37 THR C C 174.418 0.100 1 292 555 37 THR CA C 60.086 0.100 1 293 555 37 THR CB C 71.330 0.100 1 294 555 37 THR CG2 C 21.267 0.100 1 295 555 37 THR N N 118.980 0.100 1 296 556 38 SER H H 8.661 0.010 1 297 556 38 SER HA H 3.751 0.010 1 298 556 38 SER C C 174.080 0.100 1 299 556 38 SER CA C 62.080 0.100 1 300 556 38 SER N N 112.158 0.100 1 301 557 39 GLY H H 7.715 0.010 1 302 557 39 GLY HA2 H 4.133 0.010 2 303 557 39 GLY HA3 H 3.801 0.010 2 304 557 39 GLY C C 171.501 0.100 1 305 557 39 GLY CA C 45.598 0.100 1 306 557 39 GLY N N 108.479 0.100 1 307 558 40 ALA H H 8.037 0.010 1 308 558 40 ALA HA H 4.567 0.010 1 309 558 40 ALA HB H 1.118 0.010 1 310 558 40 ALA C C 176.241 0.100 1 311 558 40 ALA CA C 49.870 0.100 1 312 558 40 ALA CB C 19.889 0.100 1 313 558 40 ALA N N 121.977 0.100 1 314 559 41 ARG H H 8.056 0.010 1 315 559 41 ARG HA H 4.445 0.010 1 316 559 41 ARG HB2 H 1.674 0.010 2 317 559 41 ARG HB3 H 1.614 0.010 2 318 559 41 ARG HG2 H 1.674 0.010 2 319 559 41 ARG HG3 H 1.674 0.010 2 320 559 41 ARG C C 176.962 0.100 1 321 559 41 ARG CA C 56.574 0.100 1 322 559 41 ARG CB C 30.524 0.100 1 323 559 41 ARG CG C 27.369 0.100 1 324 559 41 ARG N N 119.461 0.100 1 325 560 42 GLY H H 9.305 0.010 1 326 560 42 GLY HA2 H 4.442 0.010 2 327 560 42 GLY HA3 H 3.954 0.010 2 328 560 42 GLY C C 173.239 0.100 1 329 560 42 GLY CA C 44.755 0.100 1 330 560 42 GLY N N 114.916 0.100 1 331 561 43 THR H H 8.751 0.010 1 332 561 43 THR HA H 5.802 0.010 1 333 561 43 THR HB H 4.074 0.010 1 334 561 43 THR HG2 H 1.221 0.010 1 335 561 43 THR C C 174.797 0.100 1 336 561 43 THR CA C 61.473 0.100 1 337 561 43 THR CB C 69.910 0.100 1 338 561 43 THR CG2 C 22.409 0.100 1 339 561 43 THR N N 116.156 0.100 1 340 562 44 VAL H H 9.577 0.010 1 341 562 44 VAL HA H 4.983 0.010 1 342 562 44 VAL HB H 1.699 0.010 1 343 562 44 VAL HG1 H 0.999 0.010 2 344 562 44 VAL HG2 H 0.442 0.010 2 345 562 44 VAL C C 174.086 0.100 1 346 562 44 VAL CA C 60.297 0.100 1 347 562 44 VAL CB C 36.488 0.100 1 348 562 44 VAL CG1 C 22.976 0.100 2 349 562 44 VAL CG2 C 22.976 0.100 2 350 562 44 VAL N N 128.765 0.100 1 351 563 45 ILE H H 8.845 0.010 1 352 563 45 ILE HA H 5.269 0.010 1 353 563 45 ILE HB H 1.822 0.010 1 354 563 45 ILE HG12 H 1.585 0.010 2 355 563 45 ILE HG13 H 1.289 0.010 2 356 563 45 ILE HG2 H 0.801 0.010 1 357 563 45 ILE HD1 H 0.897 0.010 1 358 563 45 ILE C C 175.626 0.100 1 359 563 45 ILE CA C 58.481 0.100 1 360 563 45 ILE CB C 39.476 0.100 1 361 563 45 ILE CG1 C 28.166 0.100 1 362 563 45 ILE CG2 C 18.084 0.100 1 363 563 45 ILE CD1 C 12.018 0.100 1 364 563 45 ILE N N 126.678 0.100 1 365 564 46 VAL H H 9.327 0.010 1 366 564 46 VAL HA H 4.415 0.010 1 367 564 46 VAL HB H 2.027 0.010 1 368 564 46 VAL HG1 H 0.873 0.010 2 369 564 46 VAL HG2 H -0.003 0.010 2 370 564 46 VAL CA C 59.018 0.100 1 371 564 46 VAL CB C 34.655 0.100 1 372 564 46 VAL CG1 C 21.908 0.100 2 373 564 46 VAL CG2 C 21.489 0.100 2 374 564 46 VAL N N 127.918 0.100 1 375 565 47 PRO HA H 5.206 0.010 1 376 565 47 PRO HB2 H 1.850 0.010 2 377 565 47 PRO HB3 H 2.579 0.010 2 378 565 47 PRO HG2 H 2.085 0.010 2 379 565 47 PRO HG3 H 1.980 0.010 2 380 565 47 PRO HD2 H 3.863 0.010 2 381 565 47 PRO HD3 H 3.269 0.010 2 382 565 47 PRO C C 175.686 0.100 1 383 565 47 PRO CA C 62.115 0.100 1 384 565 47 PRO CB C 33.384 0.100 1 385 565 47 PRO CG C 27.805 0.100 1 386 565 47 PRO CD C 51.971 0.100 1 387 566 48 PHE H H 8.494 0.010 1 388 566 48 PHE HA H 5.837 0.010 1 389 566 48 PHE HB2 H 2.934 0.010 2 390 566 48 PHE HB3 H 2.807 0.010 2 391 566 48 PHE HD1 H 6.860 0.010 3 392 566 48 PHE HD2 H 6.860 0.010 3 393 566 48 PHE C C 173.985 0.100 1 394 566 48 PHE CA C 56.602 0.100 1 395 566 48 PHE CB C 44.080 0.100 1 396 566 48 PHE CD1 C 131.848 0.100 3 397 566 48 PHE CD2 C 131.848 0.100 3 398 566 48 PHE N N 115.589 0.100 1 399 567 49 ARG H H 8.608 0.010 1 400 567 49 ARG HA H 5.486 0.010 1 401 567 49 ARG HB2 H 2.172 0.010 2 402 567 49 ARG HB3 H 2.068 0.010 2 403 567 49 ARG HG2 H 1.880 0.010 2 404 567 49 ARG HG3 H 1.527 0.010 2 405 567 49 ARG HD2 H 3.207 0.010 2 406 567 49 ARG HD3 H 3.207 0.010 2 407 567 49 ARG C C 175.280 0.100 1 408 567 49 ARG CA C 55.483 0.100 1 409 567 49 ARG CB C 33.484 0.100 1 410 567 49 ARG CG C 25.996 0.100 1 411 567 49 ARG CD C 43.744 0.100 1 412 567 49 ARG N N 115.601 0.100 1 413 568 50 THR H H 8.488 0.010 1 414 568 50 THR HA H 5.511 0.010 1 415 568 50 THR HB H 4.560 0.010 1 416 568 50 THR HG2 H 1.595 0.010 1 417 568 50 THR C C 175.407 0.100 1 418 568 50 THR CA C 60.831 0.100 1 419 568 50 THR CB C 71.329 0.100 1 420 568 50 THR CG2 C 23.528 0.100 1 421 568 50 THR N N 111.816 0.100 1 422 569 51 VAL H H 9.386 0.010 1 423 569 51 VAL HA H 4.484 0.010 1 424 569 51 VAL HB H 2.095 0.010 1 425 569 51 VAL HG1 H 1.222 0.010 2 426 569 51 VAL HG2 H 1.222 0.010 2 427 569 51 VAL C C 176.060 0.100 1 428 569 51 VAL CA C 61.574 0.100 1 429 569 51 VAL CB C 36.252 0.100 1 430 569 51 VAL CG1 C 20.902 0.100 2 431 569 51 VAL CG2 C 20.902 0.100 2 432 569 51 VAL N N 122.594 0.100 1 433 570 52 GLU H H 9.057 0.010 1 434 570 52 GLU HA H 4.530 0.010 1 435 570 52 GLU HB2 H 2.573 0.010 2 436 570 52 GLU HB3 H 2.494 0.010 2 437 570 52 GLU HG2 H 2.794 0.010 2 438 570 52 GLU HG3 H 2.660 0.010 2 439 570 52 GLU C C 176.554 0.100 1 440 570 52 GLU CA C 58.796 0.100 1 441 570 52 GLU CB C 30.491 0.100 1 442 570 52 GLU CG C 37.049 0.100 1 443 570 52 GLU N N 125.308 0.100 1 444 571 53 GLY H H 7.712 0.010 1 445 571 53 GLY HA2 H 4.759 0.010 2 446 571 53 GLY HA3 H 3.803 0.010 2 447 571 53 GLY C C 175.080 0.100 1 448 571 53 GLY CA C 46.187 0.100 1 449 571 53 GLY N N 112.019 0.100 1 450 572 54 THR H H 8.959 0.010 1 451 572 54 THR HA H 4.365 0.010 1 452 572 54 THR HB H 4.524 0.010 1 453 572 54 THR HG2 H 1.466 0.010 1 454 572 54 THR C C 176.824 0.100 1 455 572 54 THR CA C 63.722 0.100 1 456 572 54 THR CB C 69.515 0.100 1 457 572 54 THR CG2 C 23.616 0.100 1 458 572 54 THR N N 119.895 0.100 1 459 573 55 ALA H H 9.537 0.010 1 460 573 55 ALA HA H 4.755 0.010 1 461 573 55 ALA HB H 1.386 0.010 1 462 573 55 ALA C C 176.378 0.100 1 463 573 55 ALA CA C 51.093 0.100 1 464 573 55 ALA CB C 19.157 0.100 1 465 573 55 ALA N N 125.682 0.100 1 466 574 56 LYS H H 9.681 0.010 1 467 574 56 LYS HA H 4.536 0.010 1 468 574 56 LYS HG2 H 1.581 0.010 2 469 574 56 LYS HG3 H 1.581 0.010 2 470 574 56 LYS HD2 H 1.600 0.010 2 471 574 56 LYS HD3 H 1.600 0.010 2 472 574 56 LYS HE2 H 3.034 0.010 2 473 574 56 LYS HE3 H 3.034 0.010 2 474 574 56 LYS C C 176.900 0.100 1 475 574 56 LYS CA C 53.714 0.100 1 476 574 56 LYS CB C 34.079 0.100 1 477 574 56 LYS CG C 24.350 0.100 1 478 574 56 LYS CD C 27.920 0.100 1 479 574 56 LYS CE C 42.696 0.100 1 480 574 56 LYS N N 121.739 0.100 1 481 575 57 GLY H H 9.328 0.010 1 482 575 57 GLY HA2 H 2.983 0.010 2 483 575 57 GLY HA3 H 2.765 0.010 2 484 575 57 GLY C C 177.301 0.100 1 485 575 57 GLY CA C 42.909 0.100 1 486 575 57 GLY N N 112.121 0.100 1 487 576 58 GLY H H 9.250 0.010 1 488 576 58 GLY HA2 H 3.905 0.010 2 489 576 58 GLY HA3 H 3.843 0.010 2 490 576 58 GLY C C 175.524 0.100 1 491 576 58 GLY CA C 46.970 0.100 1 492 576 58 GLY N N 111.344 0.100 1 493 577 59 GLY H H 7.980 0.010 1 494 577 59 GLY HA2 H 2.874 0.010 2 495 577 59 GLY HA3 H 2.874 0.010 2 496 577 59 GLY C C 173.186 0.100 1 497 577 59 GLY CA C 44.785 0.100 1 498 577 59 GLY N N 104.364 0.100 1 499 578 60 GLU H H 7.230 0.010 1 500 578 60 GLU HA H 4.221 0.010 1 501 578 60 GLU HB2 H 1.983 0.010 2 502 578 60 GLU HB3 H 1.874 0.010 2 503 578 60 GLU HG2 H 2.237 0.010 2 504 578 60 GLU HG3 H 2.184 0.010 2 505 578 60 GLU C C 175.506 0.100 1 506 578 60 GLU CA C 58.572 0.100 1 507 578 60 GLU CB C 28.251 0.100 1 508 578 60 GLU CG C 35.479 0.100 1 509 578 60 GLU N N 121.636 0.100 1 510 579 61 ASP H H 8.645 0.010 1 511 579 61 ASP HA H 5.384 0.010 1 512 579 61 ASP HB2 H 3.448 0.010 2 513 579 61 ASP HB3 H 2.546 0.010 2 514 579 61 ASP C C 176.690 0.100 1 515 579 61 ASP CA C 55.157 0.100 1 516 579 61 ASP CB C 42.846 0.100 1 517 579 61 ASP N N 111.867 0.100 1 518 580 62 PHE H H 7.630 0.010 1 519 580 62 PHE HA H 4.996 0.010 1 520 580 62 PHE HB2 H 2.696 0.010 2 521 580 62 PHE HB3 H 2.529 0.010 2 522 580 62 PHE C C 173.037 0.100 1 523 580 62 PHE CA C 56.284 0.100 1 524 580 62 PHE CB C 40.029 0.100 1 525 580 62 PHE N N 116.532 0.100 1 526 581 63 GLU H H 8.297 0.010 1 527 581 63 GLU HA H 4.256 0.010 1 528 581 63 GLU HB2 H 2.128 0.010 2 529 581 63 GLU HB3 H 2.040 0.010 2 530 581 63 GLU HG2 H 2.128 0.010 2 531 581 63 GLU HG3 H 2.031 0.010 2 532 581 63 GLU C C 175.507 0.100 1 533 581 63 GLU CA C 55.237 0.100 1 534 581 63 GLU CB C 30.264 0.100 1 535 581 63 GLU CG C 36.242 0.100 1 536 581 63 GLU N N 119.916 0.100 1 537 582 64 ASP H H 8.353 0.010 1 538 582 64 ASP HA H 4.473 0.010 1 539 582 64 ASP HB2 H 2.554 0.010 2 540 582 64 ASP HB3 H 2.554 0.010 2 541 582 64 ASP C C 175.392 0.100 1 542 582 64 ASP CA C 55.604 0.100 1 543 582 64 ASP CB C 41.622 0.100 1 544 582 64 ASP N N 124.005 0.100 1 545 583 65 ALA H H 8.657 0.010 1 546 583 65 ALA HA H 4.913 0.010 1 547 583 65 ALA HB H 1.669 0.010 1 548 583 65 ALA C C 174.334 0.100 1 549 583 65 ALA CA C 51.847 0.100 1 550 583 65 ALA CB C 22.199 0.100 1 551 583 65 ALA N N 124.597 0.100 1 552 584 66 TYR H H 7.913 0.010 1 553 584 66 TYR HA H 4.750 0.010 1 554 584 66 TYR HB2 H 3.230 0.010 2 555 584 66 TYR HB3 H 2.998 0.010 2 556 584 66 TYR HD1 H 7.020 0.010 3 557 584 66 TYR HD2 H 7.020 0.010 3 558 584 66 TYR HE1 H 6.864 0.010 3 559 584 66 TYR HE2 H 6.864 0.010 3 560 584 66 TYR C C 174.440 0.100 1 561 584 66 TYR CA C 55.517 0.100 1 562 584 66 TYR CB C 40.191 0.100 1 563 584 66 TYR CD1 C 133.488 0.100 3 564 584 66 TYR CD2 C 133.488 0.100 3 565 584 66 TYR CE1 C 117.974 0.100 3 566 584 66 TYR CE2 C 117.974 0.100 3 567 584 66 TYR N N 118.797 0.100 1 568 585 67 GLY H H 7.101 0.010 1 569 585 67 GLY HA2 H 3.816 0.010 2 570 585 67 GLY HA3 H 3.816 0.010 2 571 585 67 GLY C C 171.312 0.100 1 572 585 67 GLY CA C 45.414 0.100 1 573 585 67 GLY N N 107.684 0.100 1 574 586 68 GLU H H 8.472 0.010 1 575 586 68 GLU HA H 4.858 0.010 1 576 586 68 GLU HB2 H 1.801 0.010 2 577 586 68 GLU HB3 H 1.801 0.010 2 578 586 68 GLU HG2 H 2.191 0.010 2 579 586 68 GLU HG3 H 1.977 0.010 2 580 586 68 GLU C C 175.356 0.100 1 581 586 68 GLU CA C 55.158 0.100 1 582 586 68 GLU CB C 33.022 0.100 1 583 586 68 GLU CG C 36.330 0.100 1 584 586 68 GLU N N 119.311 0.100 1 585 587 69 LEU H H 8.963 0.010 1 586 587 69 LEU HA H 4.603 0.010 1 587 587 69 LEU HB2 H 2.141 0.010 2 588 587 69 LEU HB3 H 1.078 0.010 2 589 587 69 LEU HG H 1.912 0.010 1 590 587 69 LEU HD1 H 0.721 0.010 2 591 587 69 LEU HD2 H 0.690 0.010 2 592 587 69 LEU C C 175.087 0.100 1 593 587 69 LEU CA C 53.343 0.100 1 594 587 69 LEU CB C 44.581 0.100 1 595 587 69 LEU CD1 C 25.518 0.100 2 596 587 69 LEU CD2 C 23.006 0.100 2 597 587 69 LEU N N 124.179 0.100 1 598 588 70 GLU H H 8.740 0.010 1 599 588 70 GLU HA H 4.860 0.010 1 600 588 70 GLU C C 174.493 0.100 1 601 588 70 GLU CA C 55.222 0.100 1 602 588 70 GLU CB C 31.439 0.100 1 603 588 70 GLU CG C 36.317 0.100 1 604 588 70 GLU N N 125.384 0.100 1 605 589 71 PHE H H 9.476 0.010 1 606 589 71 PHE HA H 4.750 0.010 1 607 589 71 PHE HB2 H 3.389 0.010 2 608 589 71 PHE HB3 H 3.389 0.010 2 609 589 71 PHE HD1 H 7.208 0.010 3 610 589 71 PHE HD2 H 7.208 0.010 3 611 589 71 PHE C C 175.073 0.100 1 612 589 71 PHE CA C 56.483 0.100 1 613 589 71 PHE CB C 39.888 0.100 1 614 589 71 PHE CD1 C 132.745 0.100 3 615 589 71 PHE CD2 C 132.745 0.100 3 616 589 71 PHE N N 127.941 0.100 1 617 590 72 LYS H H 9.276 0.010 1 618 590 72 LYS C C 176.871 0.100 1 619 590 72 LYS CA C 55.738 0.100 1 620 590 72 LYS CB C 33.296 0.100 1 621 590 72 LYS N N 121.653 0.100 1 622 591 73 ASN H H 8.354 0.010 1 623 591 73 ASN HA H 4.721 0.010 1 624 591 73 ASN HB2 H 2.732 0.010 2 625 591 73 ASN HB3 H 2.732 0.010 2 626 591 73 ASN HD21 H 7.808 0.010 2 627 591 73 ASN HD22 H 6.864 0.010 2 628 591 73 ASN C C 176.269 0.100 1 629 591 73 ASN CA C 56.270 0.100 1 630 591 73 ASN CB C 40.229 0.100 1 631 591 73 ASN N N 120.637 0.100 1 632 591 73 ASN ND2 N 116.418 0.100 1 633 592 74 ASP H H 9.453 0.010 1 634 592 74 ASP HA H 4.482 0.010 1 635 592 74 ASP HB2 H 3.075 0.010 2 636 592 74 ASP HB3 H 2.979 0.010 2 637 592 74 ASP C C 175.204 0.100 1 638 592 74 ASP CA C 57.692 0.100 1 639 592 74 ASP CB C 40.237 0.100 1 640 592 74 ASP N N 118.670 0.100 1 641 593 75 GLU H H 8.265 0.010 1 642 593 75 GLU HA H 4.679 0.010 1 643 593 75 GLU HB2 H 2.451 0.010 2 644 593 75 GLU HB3 H 2.205 0.010 2 645 593 75 GLU HG2 H 2.345 0.010 2 646 593 75 GLU HG3 H 2.245 0.010 2 647 593 75 GLU C C 178.504 0.100 1 648 593 75 GLU CA C 57.324 0.100 1 649 593 75 GLU CB C 31.216 0.100 1 650 593 75 GLU CG C 37.334 0.100 1 651 593 75 GLU N N 120.467 0.100 1 652 594 76 THR H H 8.849 0.010 1 653 594 76 THR HA H 4.895 0.010 1 654 594 76 THR HB H 4.799 0.010 1 655 594 76 THR HG2 H 1.116 0.010 1 656 594 76 THR C C 173.546 0.100 1 657 594 76 THR CA C 62.349 0.100 1 658 594 76 THR CB C 70.566 0.100 1 659 594 76 THR CG2 C 22.026 0.100 1 660 594 76 THR N N 111.250 0.100 1 661 595 77 VAL H H 7.606 0.010 1 662 595 77 VAL HA H 5.473 0.010 1 663 595 77 VAL HB H 2.163 0.010 1 664 595 77 VAL HG1 H 1.023 0.010 2 665 595 77 VAL HG2 H 0.911 0.010 2 666 595 77 VAL C C 174.332 0.100 1 667 595 77 VAL CA C 61.526 0.100 1 668 595 77 VAL CB C 35.050 0.100 1 669 595 77 VAL CG1 C 21.851 0.100 2 670 595 77 VAL CG2 C 19.954 0.100 2 671 595 77 VAL N N 119.885 0.100 1 672 596 78 LYS H H 8.481 0.010 1 673 596 78 LYS HA H 4.633 0.010 1 674 596 78 LYS HB2 H 1.634 0.010 2 675 596 78 LYS HB3 H 1.135 0.010 2 676 596 78 LYS HG2 H 0.190 0.010 2 677 596 78 LYS HG3 H 0.190 0.010 2 678 596 78 LYS HD2 H 1.601 0.010 2 679 596 78 LYS HD3 H 1.385 0.010 2 680 596 78 LYS HE2 H 2.895 0.010 2 681 596 78 LYS HE3 H 2.579 0.010 2 682 596 78 LYS C C 174.742 0.100 1 683 596 78 LYS CA C 53.347 0.100 1 684 596 78 LYS CB C 37.385 0.100 1 685 596 78 LYS CG C 23.241 0.100 1 686 596 78 LYS CD C 27.165 0.100 1 687 596 78 LYS CE C 42.778 0.100 1 688 596 78 LYS N N 125.638 0.100 1 689 597 79 THR H H 7.941 0.010 1 690 597 79 THR HA H 5.306 0.010 1 691 597 79 THR HB H 3.893 0.010 1 692 597 79 THR HG2 H 0.981 0.010 1 693 597 79 THR C C 173.730 0.100 1 694 597 79 THR CA C 60.180 0.100 1 695 597 79 THR CB C 71.976 0.100 1 696 597 79 THR CG2 C 22.109 0.100 1 697 597 79 THR N N 110.601 0.100 1 698 598 80 ILE H H 8.779 0.010 1 699 598 80 ILE HA H 3.787 0.010 1 700 598 80 ILE HB H 1.167 0.010 1 701 598 80 ILE HG12 H 1.103 0.010 2 702 598 80 ILE HG13 H -0.443 0.010 2 703 598 80 ILE HG2 H 0.381 0.010 1 704 598 80 ILE HD1 H 0.306 0.010 1 705 598 80 ILE C C 174.183 0.100 1 706 598 80 ILE CA C 60.706 0.100 1 707 598 80 ILE CB C 41.595 0.100 1 708 598 80 ILE CG1 C 27.499 0.100 1 709 598 80 ILE CG2 C 17.036 0.100 1 710 598 80 ILE CD1 C 15.629 0.100 1 711 598 80 ILE N N 122.366 0.100 1 712 599 81 ARG H H 8.086 0.010 1 713 599 81 ARG HA H 5.421 0.010 1 714 599 81 ARG HB2 H 1.568 0.010 2 715 599 81 ARG HB3 H 1.568 0.010 2 716 599 81 ARG HG2 H 1.548 0.010 2 717 599 81 ARG HG3 H 1.415 0.010 2 718 599 81 ARG HD2 H 3.205 0.010 2 719 599 81 ARG HD3 H 3.097 0.010 2 720 599 81 ARG C C 175.780 0.100 1 721 599 81 ARG CA C 54.413 0.100 1 722 599 81 ARG CB C 32.629 0.100 1 723 599 81 ARG CG C 28.257 0.100 1 724 599 81 ARG CD C 43.580 0.100 1 725 599 81 ARG N N 125.661 0.100 1 726 600 82 VAL H H 8.438 0.010 1 727 600 82 VAL HA H 4.686 0.010 1 728 600 82 VAL HB H 1.850 0.010 1 729 600 82 VAL HG1 H 1.042 0.010 2 730 600 82 VAL HG2 H 0.796 0.010 2 731 600 82 VAL C C 174.641 0.100 1 732 600 82 VAL CA C 60.556 0.100 1 733 600 82 VAL CB C 36.179 0.100 1 734 600 82 VAL CG1 C 21.346 0.100 2 735 600 82 VAL CG2 C 21.346 0.100 2 736 600 82 VAL N N 121.446 0.100 1 737 601 83 LYS H H 9.522 0.010 1 738 601 83 LYS HA H 4.594 0.010 1 739 601 83 LYS C C 174.488 0.100 1 740 601 83 LYS CA C 56.530 0.100 1 741 601 83 LYS CB C 33.186 0.100 1 742 601 83 LYS N N 129.467 0.100 1 743 602 84 ILE H H 8.358 0.010 1 744 602 84 ILE HA H 4.307 0.010 1 745 602 84 ILE HB H 2.011 0.010 1 746 602 84 ILE HG12 H 1.633 0.010 2 747 602 84 ILE HG13 H 1.317 0.010 2 748 602 84 ILE HG2 H 1.125 0.010 1 749 602 84 ILE HD1 H 0.824 0.010 1 750 602 84 ILE C C 176.545 0.100 1 751 602 84 ILE CA C 58.680 0.100 1 752 602 84 ILE CB C 37.293 0.100 1 753 602 84 ILE CG1 C 27.581 0.100 1 754 602 84 ILE CG2 C 17.988 0.100 1 755 602 84 ILE CD1 C 10.150 0.100 1 756 602 84 ILE N N 128.157 0.100 1 757 603 85 VAL H H 7.872 0.010 1 758 603 85 VAL HA H 3.880 0.010 1 759 603 85 VAL HB H 1.715 0.010 1 760 603 85 VAL HG1 H 0.813 0.010 2 761 603 85 VAL HG2 H 0.524 0.010 2 762 603 85 VAL CA C 63.148 0.100 1 763 603 85 VAL CB C 32.598 0.100 1 764 603 85 VAL CG1 C 20.812 0.100 2 765 603 85 VAL CG2 C 19.754 0.100 2 766 603 85 VAL N N 130.657 0.100 1 767 604 86 ASP H H 8.756 0.010 1 768 604 86 ASP HA H 4.847 0.010 1 769 604 86 ASP HB2 H 2.858 0.010 2 770 604 86 ASP HB3 H 2.663 0.010 2 771 604 86 ASP CA C 52.989 0.100 1 772 604 86 ASP CB C 40.805 0.100 1 773 604 86 ASP N N 128.412 0.100 1 774 611 93 GLN H H 8.153 0.010 1 775 611 93 GLN HA H 4.395 0.010 1 776 611 93 GLN HB2 H 2.021 0.010 2 777 611 93 GLN HB3 H 1.867 0.010 2 778 611 93 GLN HG2 H 2.428 0.010 2 779 611 93 GLN HG3 H 2.292 0.010 2 780 611 93 GLN HE21 H 8.078 0.010 2 781 611 93 GLN HE22 H 6.917 0.010 2 782 611 93 GLN CA C 57.887 0.100 1 783 611 93 GLN CB C 29.486 0.100 1 784 611 93 GLN CG C 34.824 0.100 1 785 611 93 GLN N N 118.441 0.100 1 786 611 93 GLN NE2 N 113.052 0.100 1 787 612 94 GLU H H 7.741 0.010 1 788 612 94 GLU HA H 4.676 0.010 1 789 612 94 GLU C C 174.635 0.100 1 790 612 94 GLU CA C 54.730 0.100 1 791 612 94 GLU CB C 35.671 0.100 1 792 612 94 GLU N N 123.091 0.100 1 793 613 95 ASN H H 8.548 0.010 1 794 613 95 ASN HA H 6.169 0.010 1 795 613 95 ASN HB2 H 2.629 0.010 2 796 613 95 ASN HB3 H 2.457 0.010 2 797 613 95 ASN HD21 H 8.389 0.010 2 798 613 95 ASN HD22 H 6.377 0.010 2 799 613 95 ASN C C 174.069 0.100 1 800 613 95 ASN CA C 50.206 0.100 1 801 613 95 ASN CB C 42.024 0.100 1 802 613 95 ASN N N 116.331 0.100 1 803 613 95 ASN ND2 N 111.938 0.100 1 804 614 96 PHE H H 8.598 0.010 1 805 614 96 PHE HA H 4.479 0.010 1 806 614 96 PHE HB2 H 3.152 0.010 2 807 614 96 PHE HB3 H 3.152 0.010 2 808 614 96 PHE HD1 H 6.447 0.010 3 809 614 96 PHE HD2 H 6.447 0.010 3 810 614 96 PHE HE1 H 6.442 0.010 3 811 614 96 PHE HE2 H 6.442 0.010 3 812 614 96 PHE HZ H 6.626 0.010 1 813 614 96 PHE C C 170.555 0.100 1 814 614 96 PHE CA C 56.790 0.100 1 815 614 96 PHE CB C 40.697 0.100 1 816 614 96 PHE CD1 C 132.248 0.100 3 817 614 96 PHE CD2 C 132.248 0.100 3 818 614 96 PHE CE1 C 129.159 0.100 3 819 614 96 PHE CE2 C 129.159 0.100 3 820 614 96 PHE CZ C 127.936 0.100 1 821 614 96 PHE N N 116.925 0.100 1 822 615 97 PHE H H 9.388 0.010 1 823 615 97 PHE HA H 5.791 0.010 1 824 615 97 PHE HB2 H 2.755 0.010 2 825 615 97 PHE HB3 H 2.755 0.010 2 826 615 97 PHE HD1 H 6.923 0.010 3 827 615 97 PHE HD2 H 6.923 0.010 3 828 615 97 PHE HE1 H 7.230 0.010 3 829 615 97 PHE HE2 H 7.230 0.010 3 830 615 97 PHE C C 175.558 0.100 1 831 615 97 PHE CA C 55.320 0.100 1 832 615 97 PHE CB C 43.092 0.100 1 833 615 97 PHE CD1 C 131.860 0.100 3 834 615 97 PHE CD2 C 131.860 0.100 3 835 615 97 PHE CE1 C 130.966 0.100 3 836 615 97 PHE CE2 C 130.966 0.100 3 837 615 97 PHE N N 115.300 0.100 1 838 616 98 ILE H H 9.149 0.010 1 839 616 98 ILE HA H 4.714 0.010 1 840 616 98 ILE HB H 1.554 0.010 1 841 616 98 ILE HG12 H 1.433 0.010 2 842 616 98 ILE HG13 H 1.433 0.010 2 843 616 98 ILE HG2 H 0.995 0.010 1 844 616 98 ILE HD1 H 0.587 0.010 1 845 616 98 ILE C C 173.969 0.100 1 846 616 98 ILE CA C 61.377 0.100 1 847 616 98 ILE CB C 39.034 0.100 1 848 616 98 ILE CG1 C 27.196 0.100 1 849 616 98 ILE CG2 C 19.044 0.100 1 850 616 98 ILE CD1 C 14.362 0.100 1 851 616 98 ILE N N 119.503 0.100 1 852 617 99 ALA H H 9.404 0.010 1 853 617 99 ALA HA H 5.202 0.010 1 854 617 99 ALA HB H 1.434 0.010 1 855 617 99 ALA C C 177.331 0.100 1 856 617 99 ALA CA C 51.188 0.100 1 857 617 99 ALA CB C 21.703 0.100 1 858 617 99 ALA N N 129.111 0.100 1 859 618 100 LEU H H 8.062 0.010 1 860 618 100 LEU HA H 5.166 0.010 1 861 618 100 LEU HB2 H 2.026 0.010 2 862 618 100 LEU HB3 H 2.026 0.010 2 863 618 100 LEU HG H 1.851 0.010 1 864 618 100 LEU HD1 H 0.631 0.010 2 865 618 100 LEU HD2 H 0.376 0.010 2 866 618 100 LEU C C 177.673 0.100 1 867 618 100 LEU CA C 54.179 0.100 1 868 618 100 LEU CB C 42.634 0.100 1 869 618 100 LEU CG C 26.505 0.100 1 870 618 100 LEU CD1 C 21.450 0.100 2 871 618 100 LEU CD2 C 24.923 0.100 2 872 618 100 LEU N N 121.556 0.100 1 873 619 101 GLY H H 8.552 0.010 1 874 619 101 GLY HA2 H 4.468 0.010 2 875 619 101 GLY HA3 H 3.395 0.010 2 876 619 101 GLY C C 171.055 0.100 1 877 619 101 GLY CA C 43.099 0.100 1 878 619 101 GLY N N 110.294 0.100 1 879 620 102 GLU H H 7.838 0.010 1 880 620 102 GLU HA H 4.305 0.010 1 881 620 102 GLU HB2 H 1.957 0.010 2 882 620 102 GLU HB3 H 1.957 0.010 2 883 620 102 GLU HG2 H 2.357 0.010 2 884 620 102 GLU HG3 H 2.357 0.010 2 885 620 102 GLU CA C 54.652 0.100 1 886 620 102 GLU CB C 29.986 0.100 1 887 620 102 GLU CG C 36.011 0.100 1 888 620 102 GLU N N 116.697 0.100 1 889 621 103 PRO HA H 4.591 0.010 1 890 621 103 PRO HB2 H 1.311 0.010 2 891 621 103 PRO HB3 H 1.473 0.010 2 892 621 103 PRO HG2 H 1.584 0.010 2 893 621 103 PRO HG3 H 1.380 0.010 2 894 621 103 PRO HD2 H 4.140 0.010 2 895 621 103 PRO HD3 H 3.629 0.010 2 896 621 103 PRO C C 175.934 0.100 1 897 621 103 PRO CA C 62.137 0.100 1 898 621 103 PRO CB C 33.017 0.100 1 899 621 103 PRO CG C 27.274 0.100 1 900 621 103 PRO CD C 50.579 0.100 1 901 622 104 LYS H H 9.062 0.010 1 902 622 104 LYS HA H 4.661 0.010 1 903 622 104 LYS HB2 H 1.817 0.010 2 904 622 104 LYS HB3 H 1.791 0.010 2 905 622 104 LYS HG2 H 1.489 0.010 2 906 622 104 LYS HG3 H 1.422 0.010 2 907 622 104 LYS HD2 H 1.707 0.010 2 908 622 104 LYS HD3 H 1.707 0.010 2 909 622 104 LYS HE2 H 2.946 0.010 2 910 622 104 LYS HE3 H 2.946 0.010 2 911 622 104 LYS CA C 54.880 0.100 1 912 622 104 LYS CB C 34.923 0.100 1 913 622 104 LYS CG C 24.612 0.100 1 914 622 104 LYS CD C 29.466 0.100 1 915 622 104 LYS CE C 42.233 0.100 1 916 622 104 LYS N N 121.759 0.100 1 917 623 105 TRP H H 9.291 0.010 1 918 623 105 TRP HA H 5.113 0.010 1 919 623 105 TRP HB2 H 3.712 0.010 2 920 623 105 TRP HB3 H 2.863 0.010 2 921 623 105 TRP HD1 H 7.446 0.010 1 922 623 105 TRP HE1 H 10.169 0.010 1 923 623 105 TRP HE3 H 7.604 0.010 1 924 623 105 TRP HZ2 H 7.151 0.010 1 925 623 105 TRP HZ3 H 7.171 0.010 1 926 623 105 TRP HH2 H 7.179 0.010 1 927 623 105 TRP CA C 54.687 0.100 1 928 623 105 TRP CB C 30.678 0.100 1 929 623 105 TRP CD1 C 124.065 0.100 1 930 623 105 TRP CE3 C 120.768 0.100 1 931 623 105 TRP CZ2 C 114.355 0.100 1 932 623 105 TRP CZ3 C 122.398 0.100 1 933 623 105 TRP CH2 C 125.369 0.100 1 934 623 105 TRP N N 128.407 0.100 1 935 623 105 TRP NE1 N 128.477 0.100 1 936 624 106 MET H H 8.753 0.010 1 937 624 106 MET HA H 4.694 0.010 1 938 624 106 MET HB2 H 2.170 0.010 2 939 624 106 MET HB3 H 1.814 0.010 2 940 624 106 MET HG2 H 1.968 0.010 2 941 624 106 MET HG3 H 1.839 0.010 2 942 624 106 MET HE H 2.069 0.010 1 943 624 106 MET CA C 54.868 0.100 1 944 624 106 MET CB C 31.452 0.100 1 945 624 106 MET CG C 37.166 0.100 1 946 624 106 MET CE C 16.502 0.100 1 947 624 106 MET N N 125.886 0.100 1 948 625 107 GLU H H 7.328 0.010 1 949 625 107 GLU HA H 4.220 0.010 1 950 625 107 GLU HB2 H 1.742 0.010 2 951 625 107 GLU HB3 H 1.498 0.010 2 952 625 107 GLU HG2 H 2.065 0.010 2 953 625 107 GLU HG3 H 2.065 0.010 2 954 625 107 GLU CA C 56.041 0.100 1 955 625 107 GLU CB C 30.733 0.100 1 956 625 107 GLU CG C 36.144 0.100 1 957 625 107 GLU N N 119.478 0.100 1 958 626 108 ARG HA H 3.962 0.010 1 959 626 108 ARG HB2 H 1.492 0.010 2 960 626 108 ARG HB3 H 1.492 0.010 2 961 626 108 ARG HG2 H 1.266 0.010 2 962 626 108 ARG HG3 H 0.856 0.010 2 963 626 108 ARG HD2 H 2.800 0.010 2 964 626 108 ARG HD3 H 2.764 0.010 2 965 626 108 ARG C C 176.645 0.100 1 966 626 108 ARG CA C 56.462 0.100 1 967 626 108 ARG CB C 30.638 0.100 1 968 626 108 ARG CG C 26.669 0.100 1 969 626 108 ARG CD C 43.191 0.100 1 970 627 109 GLY H H 8.374 0.010 1 971 627 109 GLY HA2 H 3.871 0.010 2 972 627 109 GLY HA3 H 3.871 0.010 2 973 627 109 GLY C C 174.095 0.100 1 974 627 109 GLY CA C 45.483 0.100 1 975 627 109 GLY N N 108.692 0.100 1 976 628 110 ILE H H 7.798 0.010 1 977 628 110 ILE HA H 4.235 0.010 1 978 628 110 ILE HB H 1.829 0.010 1 979 628 110 ILE HG12 H 1.382 0.010 2 980 628 110 ILE HG13 H 1.082 0.010 2 981 628 110 ILE HG2 H 0.878 0.010 1 982 628 110 ILE HD1 H 0.812 0.010 1 983 628 110 ILE C C 176.136 0.100 1 984 628 110 ILE CA C 60.878 0.100 1 985 628 110 ILE CB C 39.271 0.100 1 986 628 110 ILE CG1 C 27.217 0.100 1 987 628 110 ILE CG2 C 17.748 0.100 1 988 628 110 ILE CD1 C 13.230 0.100 1 989 628 110 ILE N N 118.767 0.100 1 990 629 111 SER H H 8.338 0.010 1 991 629 111 SER HA H 4.453 0.010 1 992 629 111 SER HB2 H 3.813 0.010 2 993 629 111 SER HB3 H 3.813 0.010 2 994 629 111 SER C C 174.236 0.100 1 995 629 111 SER CA C 58.393 0.100 1 996 629 111 SER CB C 63.776 0.100 1 997 629 111 SER N N 119.432 0.100 1 998 630 112 GLU H H 8.411 0.010 1 999 630 112 GLU HA H 4.349 0.010 1 1000 630 112 GLU HG2 H 2.257 0.010 2 1001 630 112 GLU HG3 H 2.257 0.010 2 1002 630 112 GLU C C 176.323 0.100 1 1003 630 112 GLU CA C 56.538 0.100 1 1004 630 112 GLU CB C 30.468 0.100 1 1005 630 112 GLU CG C 36.347 0.100 1 1006 630 112 GLU N N 123.280 0.100 1 1007 631 113 VAL H H 8.203 0.010 1 1008 631 113 VAL HA H 4.203 0.010 1 1009 631 113 VAL HB H 2.108 0.010 1 1010 631 113 VAL HG1 H 0.957 0.010 2 1011 631 113 VAL HG2 H 0.957 0.010 2 1012 631 113 VAL C C 176.411 0.100 1 1013 631 113 VAL CA C 62.509 0.100 1 1014 631 113 VAL CB C 32.679 0.100 1 1015 631 113 VAL CG1 C 21.537 0.100 2 1016 631 113 VAL CG2 C 20.675 0.100 2 1017 631 113 VAL N N 121.838 0.100 1 1018 632 114 THR H H 8.286 0.010 1 1019 632 114 THR C C 174.523 0.100 1 1020 632 114 THR CA C 61.638 0.100 1 1021 632 114 THR CB C 70.035 0.100 1 1022 632 114 THR N N 116.733 0.100 1 1023 633 115 ASP H H 8.355 0.010 1 1024 633 115 ASP HA H 4.610 0.010 1 1025 633 115 ASP HB2 H 2.743 0.010 2 1026 633 115 ASP HB3 H 2.721 0.010 2 1027 633 115 ASP C C 175.472 0.100 1 1028 633 115 ASP CA C 54.370 0.100 1 1029 633 115 ASP CB C 40.856 0.100 1 1030 633 115 ASP N N 121.548 0.100 1 1031 634 116 ARG H H 7.767 0.010 1 1032 634 116 ARG HA H 4.420 0.010 1 1033 634 116 ARG HB2 H 1.902 0.010 2 1034 634 116 ARG HB3 H 1.726 0.010 2 1035 634 116 ARG HG2 H 1.546 0.010 2 1036 634 116 ARG HG3 H 1.498 0.010 2 1037 634 116 ARG HD2 H 3.167 0.010 2 1038 634 116 ARG HD3 H 3.167 0.010 2 1039 634 116 ARG C C 175.259 0.100 1 1040 634 116 ARG CA C 55.504 0.100 1 1041 634 116 ARG CB C 31.159 0.100 1 1042 634 116 ARG CG C 26.496 0.100 1 1043 634 116 ARG CD C 43.416 0.100 1 1044 634 116 ARG N N 118.365 0.100 1 1045 635 117 LYS H H 8.315 0.010 1 1046 635 117 LYS HA H 4.328 0.010 1 1047 635 117 LYS HB2 H 1.793 0.010 2 1048 635 117 LYS HB3 H 1.793 0.010 2 1049 635 117 LYS HG2 H 1.482 0.010 2 1050 635 117 LYS HG3 H 1.482 0.010 2 1051 635 117 LYS HD2 H 1.714 0.010 2 1052 635 117 LYS HD3 H 1.714 0.010 2 1053 635 117 LYS HE2 H 3.041 0.010 2 1054 635 117 LYS HE3 H 3.041 0.010 2 1055 635 117 LYS C C 176.757 0.100 1 1056 635 117 LYS CA C 56.207 0.100 1 1057 635 117 LYS CB C 32.705 0.100 1 1058 635 117 LYS CG C 24.744 0.100 1 1059 635 117 LYS CD C 29.142 0.100 1 1060 635 117 LYS CE C 42.260 0.100 1 1061 635 117 LYS N N 121.629 0.100 1 1062 636 118 LEU H H 8.367 0.010 1 1063 636 118 LEU HA H 4.526 0.010 1 1064 636 118 LEU HB2 H 1.756 0.010 2 1065 636 118 LEU HB3 H 1.704 0.010 2 1066 636 118 LEU HG H 1.770 0.010 1 1067 636 118 LEU HD1 H 0.917 0.010 2 1068 636 118 LEU HD2 H 0.847 0.010 2 1069 636 118 LEU C C 178.439 0.100 1 1070 636 118 LEU CA C 55.062 0.100 1 1071 636 118 LEU CB C 42.534 0.100 1 1072 636 118 LEU CG C 27.447 0.100 1 1073 636 118 LEU CD1 C 25.456 0.100 2 1074 636 118 LEU CD2 C 23.123 0.100 2 1075 636 118 LEU N N 124.700 0.100 1 1076 637 119 THR H H 8.790 0.010 1 1077 637 119 THR HA H 4.453 0.010 1 1078 637 119 THR HB H 4.627 0.010 1 1079 637 119 THR HG2 H 1.332 0.010 1 1080 637 119 THR C C 175.386 0.100 1 1081 637 119 THR CA C 61.340 0.100 1 1082 637 119 THR CB C 70.821 0.100 1 1083 637 119 THR CG2 C 21.904 0.100 1 1084 637 119 THR N N 114.124 0.100 1 1085 638 120 VAL H H 8.434 0.010 1 1086 638 120 VAL HA H 3.974 0.010 1 1087 638 120 VAL HB H 2.120 0.010 1 1088 638 120 VAL HG1 H 1.066 0.010 2 1089 638 120 VAL HG2 H 1.026 0.010 2 1090 638 120 VAL C C 178.076 0.100 1 1091 638 120 VAL CA C 65.198 0.100 1 1092 638 120 VAL CB C 32.024 0.100 1 1093 638 120 VAL CG1 C 21.369 0.100 2 1094 638 120 VAL CG2 C 21.352 0.100 2 1095 638 120 VAL N N 120.499 0.100 1 1096 639 121 GLU H H 8.605 0.010 1 1097 639 121 GLU HA H 4.177 0.010 1 1098 639 121 GLU HB2 H 2.059 0.010 2 1099 639 121 GLU HB3 H 2.059 0.010 2 1100 639 121 GLU HG2 H 2.417 0.010 2 1101 639 121 GLU HG3 H 2.338 0.010 2 1102 639 121 GLU C C 179.289 0.100 1 1103 639 121 GLU CA C 59.355 0.100 1 1104 639 121 GLU CB C 29.356 0.100 1 1105 639 121 GLU CG C 36.935 0.100 1 1106 639 121 GLU N N 120.927 0.100 1 1107 640 122 GLU H H 8.030 0.010 1 1108 640 122 GLU HA H 4.087 0.010 1 1109 640 122 GLU HB2 H 2.358 0.010 2 1110 640 122 GLU HB3 H 2.358 0.010 2 1111 640 122 GLU HG2 H 2.396 0.010 2 1112 640 122 GLU HG3 H 2.283 0.010 2 1113 640 122 GLU C C 179.220 0.100 1 1114 640 122 GLU CA C 58.880 0.100 1 1115 640 122 GLU CB C 30.705 0.100 1 1116 640 122 GLU CG C 37.255 0.100 1 1117 640 122 GLU N N 121.569 0.100 1 1118 641 123 GLU H H 8.704 0.010 1 1119 641 123 GLU HA H 4.038 0.010 1 1120 641 123 GLU HB2 H 2.194 0.010 2 1121 641 123 GLU HB3 H 2.113 0.010 2 1122 641 123 GLU HG2 H 2.377 0.010 2 1123 641 123 GLU HG3 H 2.273 0.010 2 1124 641 123 GLU C C 179.216 0.100 1 1125 641 123 GLU CA C 59.503 0.100 1 1126 641 123 GLU CB C 29.494 0.100 1 1127 641 123 GLU CG C 36.460 0.100 1 1128 641 123 GLU N N 121.178 0.100 1 1129 642 124 GLU H H 8.115 0.010 1 1130 642 124 GLU HA H 4.193 0.010 1 1131 642 124 GLU HB2 H 2.158 0.010 2 1132 642 124 GLU HB3 H 2.158 0.010 2 1133 642 124 GLU HG2 H 2.328 0.010 2 1134 642 124 GLU HG3 H 2.328 0.010 2 1135 642 124 GLU C C 178.111 0.100 1 1136 642 124 GLU CA C 58.929 0.100 1 1137 642 124 GLU CB C 29.366 0.100 1 1138 642 124 GLU CG C 35.841 0.100 1 1139 642 124 GLU N N 120.728 0.100 1 1140 643 125 ALA H H 7.934 0.010 1 1141 643 125 ALA HA H 4.078 0.010 1 1142 643 125 ALA HB H 1.500 0.010 1 1143 643 125 ALA C C 180.406 0.100 1 1144 643 125 ALA CA C 54.985 0.100 1 1145 643 125 ALA CB C 18.126 0.100 1 1146 643 125 ALA N N 121.287 0.100 1 1147 644 126 LYS H H 7.976 0.010 1 1148 644 126 LYS HA H 4.077 0.010 1 1149 644 126 LYS HB2 H 1.987 0.010 2 1150 644 126 LYS HB3 H 1.894 0.010 2 1151 644 126 LYS HG2 H 1.553 0.010 2 1152 644 126 LYS HG3 H 1.420 0.010 2 1153 644 126 LYS C C 177.962 0.100 1 1154 644 126 LYS CA C 59.112 0.100 1 1155 644 126 LYS CB C 32.615 0.100 1 1156 644 126 LYS CG C 25.060 0.100 1 1157 644 126 LYS CD C 29.693 0.100 1 1158 644 126 LYS CE C 42.163 0.100 1 1159 644 126 LYS N N 119.267 0.100 1 1160 645 127 ARG H H 7.858 0.010 1 1161 645 127 ARG HA H 4.144 0.010 1 1162 645 127 ARG HB2 H 1.999 0.010 2 1163 645 127 ARG HB3 H 1.999 0.010 2 1164 645 127 ARG HG2 H 1.785 0.010 2 1165 645 127 ARG HG3 H 1.615 0.010 2 1166 645 127 ARG HD2 H 3.297 0.010 2 1167 645 127 ARG HD3 H 3.228 0.010 2 1168 645 127 ARG C C 179.120 0.100 1 1169 645 127 ARG CA C 59.061 0.100 1 1170 645 127 ARG CB C 30.373 0.100 1 1171 645 127 ARG CG C 27.713 0.100 1 1172 645 127 ARG CD C 43.402 0.100 1 1173 645 127 ARG N N 119.852 0.100 1 1174 646 128 ILE H H 8.062 0.010 1 1175 646 128 ILE HA H 3.852 0.010 1 1176 646 128 ILE HB H 1.911 0.010 1 1177 646 128 ILE HG12 H 1.634 0.010 1 1178 646 128 ILE HG13 H 1.206 0.010 1 1179 646 128 ILE HG2 H 0.898 0.010 1 1180 646 128 ILE HD1 H 0.817 0.010 1 1181 646 128 ILE C C 178.465 0.100 1 1182 646 128 ILE CA C 63.897 0.100 1 1183 646 128 ILE CB C 38.099 0.100 1 1184 646 128 ILE CG1 C 28.696 0.100 1 1185 646 128 ILE CG2 C 17.480 0.100 1 1186 646 128 ILE CD1 C 12.982 0.100 1 1187 646 128 ILE N N 119.154 0.100 1 1188 647 129 ALA H H 7.982 0.010 1 1189 647 129 ALA HA H 4.250 0.010 1 1190 647 129 ALA HB H 1.517 0.010 1 1191 647 129 ALA C C 179.661 0.100 1 1192 647 129 ALA CA C 54.612 0.100 1 1193 647 129 ALA CB C 18.442 0.100 1 1194 647 129 ALA N N 123.362 0.100 1 1195 648 130 GLU H H 8.003 0.010 1 1196 648 130 GLU HA H 4.255 0.010 1 1197 648 130 GLU HB2 H 2.180 0.010 2 1198 648 130 GLU HB3 H 2.180 0.010 2 1199 648 130 GLU HG2 H 2.500 0.010 2 1200 648 130 GLU HG3 H 2.500 0.010 2 1201 648 130 GLU C C 178.120 0.100 1 1202 648 130 GLU CA C 58.045 0.100 1 1203 648 130 GLU CB C 29.968 0.100 1 1204 648 130 GLU CG C 36.684 0.100 1 1205 648 130 GLU N N 116.558 0.100 1 1206 649 131 MET H H 7.891 0.010 1 1207 649 131 MET HA H 4.341 0.010 1 1208 649 131 MET HB2 H 2.157 0.010 2 1209 649 131 MET HB3 H 2.120 0.010 2 1210 649 131 MET HG2 H 2.754 0.010 2 1211 649 131 MET HG3 H 2.615 0.010 2 1212 649 131 MET C C 177.201 0.100 1 1213 649 131 MET CA C 57.171 0.100 1 1214 649 131 MET CB C 32.859 0.100 1 1215 649 131 MET CG C 32.226 0.100 1 1216 649 131 MET N N 118.063 0.100 1 1217 650 132 GLY H H 8.101 0.010 1 1218 650 132 GLY HA2 H 3.715 0.010 2 1219 650 132 GLY HA3 H 3.451 0.010 2 1220 650 132 GLY C C 171.582 0.100 1 1221 650 132 GLY CA C 45.352 0.100 1 1222 650 132 GLY N N 108.539 0.100 1 1223 651 133 LYS H H 6.851 0.010 1 1224 651 133 LYS HA H 3.474 0.010 1 1225 651 133 LYS HB2 H 1.842 0.010 2 1226 651 133 LYS HB3 H 1.842 0.010 2 1227 651 133 LYS HG2 H 1.558 0.010 2 1228 651 133 LYS HG3 H 1.408 0.010 2 1229 651 133 LYS HD2 H 1.792 0.010 2 1230 651 133 LYS HD3 H 1.792 0.010 2 1231 651 133 LYS HE2 H 3.084 0.010 2 1232 651 133 LYS HE3 H 3.084 0.010 2 1233 651 133 LYS CA C 54.441 0.100 1 1234 651 133 LYS CB C 31.510 0.100 1 1235 651 133 LYS CG C 24.198 0.100 1 1236 651 133 LYS CD C 29.834 0.100 1 1237 651 133 LYS CE C 42.319 0.100 1 1238 651 133 LYS N N 118.050 0.100 1 1239 652 134 PRO HA H 5.201 0.010 1 1240 652 134 PRO HB2 H 1.590 0.010 2 1241 652 134 PRO HB3 H 1.875 0.010 2 1242 652 134 PRO HG2 H 1.906 0.010 2 1243 652 134 PRO HG3 H 1.481 0.010 2 1244 652 134 PRO HD2 H 3.463 0.010 2 1245 652 134 PRO HD3 H 2.341 0.010 2 1246 652 134 PRO C C 176.376 0.100 1 1247 652 134 PRO CA C 62.151 0.100 1 1248 652 134 PRO CB C 32.731 0.100 1 1249 652 134 PRO CG C 27.037 0.100 1 1250 652 134 PRO CD C 48.699 0.100 1 1251 653 135 VAL H H 8.045 0.010 1 1252 653 135 VAL HA H 4.733 0.010 1 1253 653 135 VAL HB H 2.353 0.010 1 1254 653 135 VAL HG1 H 0.933 0.010 2 1255 653 135 VAL HG2 H 0.800 0.010 2 1256 653 135 VAL C C 175.388 0.100 1 1257 653 135 VAL CA C 59.019 0.100 1 1258 653 135 VAL CB C 37.544 0.100 1 1259 653 135 VAL CG1 C 22.271 0.100 2 1260 653 135 VAL CG2 C 19.225 0.100 2 1261 653 135 VAL N N 111.326 0.100 1 1262 654 136 LEU H H 8.688 0.010 1 1263 654 136 LEU HA H 5.003 0.010 1 1264 654 136 LEU HB2 H 2.042 0.010 2 1265 654 136 LEU HB3 H 1.356 0.010 2 1266 654 136 LEU HG H 1.724 0.010 1 1267 654 136 LEU HD1 H 0.906 0.010 2 1268 654 136 LEU HD2 H 0.934 0.010 2 1269 654 136 LEU C C 178.278 0.100 1 1270 654 136 LEU CA C 54.433 0.100 1 1271 654 136 LEU CB C 43.171 0.100 1 1272 654 136 LEU CG C 27.481 0.100 1 1273 654 136 LEU CD1 C 25.357 0.100 2 1274 654 136 LEU CD2 C 22.737 0.100 2 1275 654 136 LEU N N 120.185 0.100 1 1276 655 137 GLY H H 8.834 0.010 1 1277 655 137 GLY HA2 H 4.170 0.010 2 1278 655 137 GLY HA3 H 3.182 0.010 2 1279 655 137 GLY C C 174.170 0.100 1 1280 655 137 GLY CA C 44.245 0.100 1 1281 655 137 GLY N N 108.421 0.100 1 1282 656 138 GLU H H 8.744 0.010 1 1283 656 138 GLU HA H 3.728 0.010 1 1284 656 138 GLU HB2 H 1.627 0.010 2 1285 656 138 GLU HB3 H 1.389 0.010 2 1286 656 138 GLU HG2 H 1.932 0.010 2 1287 656 138 GLU HG3 H 1.798 0.010 2 1288 656 138 GLU C C 176.258 0.100 1 1289 656 138 GLU CA C 59.290 0.100 1 1290 656 138 GLU CB C 30.295 0.100 1 1291 656 138 GLU CG C 36.033 0.100 1 1292 656 138 GLU N N 120.940 0.100 1 1293 657 139 HIS H H 8.096 0.010 1 1294 657 139 HIS HA H 5.674 0.010 1 1295 657 139 HIS HB2 H 3.294 0.010 2 1296 657 139 HIS HB3 H 2.822 0.010 2 1297 657 139 HIS HD2 H 6.996 0.010 1 1298 657 139 HIS HE1 H 8.221 0.010 1 1299 657 139 HIS CA C 51.066 0.100 1 1300 657 139 HIS CB C 29.065 0.100 1 1301 657 139 HIS CD2 C 121.833 0.100 1 1302 657 139 HIS CE1 C 137.475 0.100 1 1303 657 139 HIS N N 112.244 0.100 1 1304 658 140 PRO HA H 4.684 0.010 1 1305 658 140 PRO HB2 H 2.390 0.010 2 1306 658 140 PRO HB3 H 2.390 0.010 2 1307 658 140 PRO HG2 H 2.211 0.010 2 1308 658 140 PRO HG3 H 2.026 0.010 2 1309 658 140 PRO HD2 H 4.088 0.010 2 1310 658 140 PRO HD3 H 3.698 0.010 2 1311 658 140 PRO C C 174.343 0.100 1 1312 658 140 PRO CA C 64.076 0.100 1 1313 658 140 PRO CB C 33.586 0.100 1 1314 658 140 PRO CG C 26.514 0.100 1 1315 658 140 PRO CD C 49.918 0.100 1 1316 659 141 LYS H H 7.689 0.010 1 1317 659 141 LYS HA H 5.418 0.010 1 1318 659 141 LYS HB2 H 1.897 0.010 2 1319 659 141 LYS HB3 H 1.793 0.010 2 1320 659 141 LYS HG2 H 1.368 0.010 2 1321 659 141 LYS HG3 H 1.368 0.010 2 1322 659 141 LYS HD2 H 1.562 0.010 2 1323 659 141 LYS HD3 H 1.499 0.010 2 1324 659 141 LYS HE2 H 2.679 0.010 2 1325 659 141 LYS HE3 H 2.679 0.010 2 1326 659 141 LYS C C 173.164 0.100 1 1327 659 141 LYS CA C 55.458 0.100 1 1328 659 141 LYS CB C 35.868 0.100 1 1329 659 141 LYS CG C 25.058 0.100 1 1330 659 141 LYS CD C 29.597 0.100 1 1331 659 141 LYS CE C 41.562 0.100 1 1332 659 141 LYS N N 120.271 0.100 1 1333 660 142 LEU H H 8.955 0.010 1 1334 660 142 LEU HA H 4.434 0.010 1 1335 660 142 LEU HB2 H 0.720 0.010 2 1336 660 142 LEU HB3 H -0.168 0.010 2 1337 660 142 LEU HD1 H 0.417 0.010 2 1338 660 142 LEU HD2 H 0.264 0.010 2 1339 660 142 LEU C C 174.531 0.100 1 1340 660 142 LEU CA C 53.283 0.100 1 1341 660 142 LEU CB C 44.075 0.100 1 1342 660 142 LEU CG C 26.206 0.100 1 1343 660 142 LEU CD1 C 23.785 0.100 2 1344 660 142 LEU CD2 C 27.566 0.100 2 1345 660 142 LEU N N 131.198 0.100 1 1346 661 143 GLU H H 8.716 0.010 1 1347 661 143 GLU HA H 4.135 0.010 1 1348 661 143 GLU HB2 H 2.237 0.010 2 1349 661 143 GLU HB3 H 2.237 0.010 2 1350 661 143 GLU HG2 H 1.663 0.010 2 1351 661 143 GLU HG3 H 1.343 0.010 2 1352 661 143 GLU C C 173.054 0.100 1 1353 661 143 GLU CA C 55.017 0.100 1 1354 661 143 GLU CB C 30.913 0.100 1 1355 661 143 GLU CG C 36.008 0.100 1 1356 661 143 GLU N N 129.180 0.100 1 1357 662 144 VAL H H 8.595 0.010 1 1358 662 144 VAL HA H 3.987 0.010 1 1359 662 144 VAL HB H -0.071 0.010 1 1360 662 144 VAL HG1 H -0.073 0.010 2 1361 662 144 VAL HG2 H 0.267 0.010 2 1362 662 144 VAL C C 174.338 0.100 1 1363 662 144 VAL CA C 60.341 0.100 1 1364 662 144 VAL CB C 31.242 0.100 1 1365 662 144 VAL CG1 C 19.917 0.100 2 1366 662 144 VAL CG2 C 22.773 0.100 2 1367 662 144 VAL N N 129.019 0.100 1 1368 663 145 ILE H H 8.497 0.010 1 1369 663 145 ILE HA H 4.329 0.010 1 1370 663 145 ILE HB H 0.910 0.010 1 1371 663 145 ILE HG12 H 0.971 0.010 2 1372 663 145 ILE HG13 H 0.971 0.010 2 1373 663 145 ILE HG2 H 0.533 0.010 1 1374 663 145 ILE HD1 H 0.349 0.010 1 1375 663 145 ILE C C 175.230 0.100 1 1376 663 145 ILE CA C 59.644 0.100 1 1377 663 145 ILE CB C 38.628 0.100 1 1378 663 145 ILE CG1 C 28.000 0.100 1 1379 663 145 ILE CG2 C 17.856 0.100 1 1380 663 145 ILE CD1 C 13.464 0.100 1 1381 663 145 ILE N N 126.055 0.100 1 1382 664 146 ILE H H 9.081 0.010 1 1383 664 146 ILE HA H 4.337 0.010 1 1384 664 146 ILE HB H 1.724 0.010 1 1385 664 146 ILE HG12 H 0.694 0.010 2 1386 664 146 ILE HG13 H 0.694 0.010 2 1387 664 146 ILE HG2 H 0.885 0.010 1 1388 664 146 ILE HD1 H 1.035 0.010 1 1389 664 146 ILE CA C 61.068 0.100 1 1390 664 146 ILE CB C 38.990 0.100 1 1391 664 146 ILE CG1 C 27.239 0.100 1 1392 664 146 ILE CG2 C 18.028 0.100 1 1393 664 146 ILE CD1 C 14.244 0.100 1 1394 664 146 ILE N N 127.054 0.100 1 1395 670 152 PHE HA H 4.542 0.010 1 1396 670 152 PHE HB2 H 3.064 0.010 2 1397 670 152 PHE HB3 H 2.996 0.010 2 1398 670 152 PHE HD1 H 7.206 0.010 3 1399 670 152 PHE HD2 H 7.206 0.010 3 1400 670 152 PHE C C 175.319 0.100 1 1401 670 152 PHE CA C 57.841 0.100 1 1402 670 152 PHE CB C 39.670 0.100 1 1403 670 152 PHE CD1 C 131.868 0.100 3 1404 670 152 PHE CD2 C 131.868 0.100 3 1405 671 153 LYS H H 8.068 0.010 1 1406 671 153 LYS HA H 4.322 0.010 1 1407 671 153 LYS C C 175.912 0.100 1 1408 671 153 LYS CA C 55.951 0.100 1 1409 671 153 LYS CB C 33.449 0.100 1 1410 671 153 LYS N N 123.906 0.100 1 1411 672 154 SER H H 8.306 0.010 1 1412 672 154 SER HA H 4.454 0.010 1 1413 672 154 SER HB2 H 3.873 0.010 2 1414 672 154 SER HB3 H 3.873 0.010 2 1415 672 154 SER C C 174.757 0.100 1 1416 672 154 SER CA C 58.328 0.100 1 1417 672 154 SER CB C 63.949 0.100 1 1418 672 154 SER N N 117.458 0.100 1 1419 673 155 THR H H 8.113 0.010 1 1420 673 155 THR HA H 4.950 0.010 1 1421 673 155 THR HB H 4.301 0.010 1 1422 673 155 THR C C 174.420 0.100 1 1423 673 155 THR CA C 61.652 0.100 1 1424 673 155 THR CB C 69.937 0.100 1 1425 673 155 THR CG2 C 21.671 0.100 1 1426 673 155 THR N N 115.639 0.100 1 1427 674 156 VAL H H 8.087 0.010 1 1428 674 156 VAL HA H 4.225 0.010 1 1429 674 156 VAL HB H 2.154 0.010 1 1430 674 156 VAL HG1 H 0.927 0.010 2 1431 674 156 VAL HG2 H 0.960 0.010 2 1432 674 156 VAL C C 174.979 0.100 1 1433 674 156 VAL CA C 62.169 0.100 1 1434 674 156 VAL CB C 32.937 0.100 1 1435 674 156 VAL CG1 C 20.090 0.100 2 1436 674 156 VAL CG2 C 21.304 0.100 2 1437 674 156 VAL N N 120.957 0.100 1 1438 675 157 ASP H H 7.908 0.010 1 1439 675 157 ASP HA H 4.418 0.010 1 1440 675 157 ASP HB2 H 2.595 0.010 2 1441 675 157 ASP HB3 H 2.680 0.010 2 1442 675 157 ASP CA C 55.836 0.100 1 1443 675 157 ASP CB C 42.461 0.100 1 1444 675 157 ASP N N 129.025 0.100 1 stop_ save_