data_27869 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27869 _Entry.Title ; Backbone assignment of cytochrome PccH, a crucial protein for microbial electrosynthesis in Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-04 _Entry.Accession_date 2019-04-04 _Entry.Last_release_date 2019-04-05 _Entry.Original_release_date 2019-04-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Liliana Teixeira . R. . . 27869 2 Pilar Portela . C. . . 27869 3 Marta Bruix . . . . 27869 4 Carlos Salgueiro . A. . . 27869 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UCIBIO-Requimte, Departamento de Quimica, Faculdade de Ciencias e Tecnologia, Universidade NOVA de Lisboa' . 27869 2 . 'Departamento de Quimica Fisica Biologica, Instituto de Quimica-Fisica Rocasolano, CSIC, Madrid' . 27869 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27869 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 485 27869 '15N chemical shifts' 121 27869 '1H chemical shifts' 679 27869 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-01-10 2019-04-04 update BMRB 'update entry citation' 27869 1 . . 2019-07-09 2019-04-04 original author 'original release' 27869 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27869 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31119489 _Citation.Full_citation . _Citation.Title ; Backbone assignment of cytochrome PccH, a crucial protein for microbial electrosynthesis in Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 321 _Citation.Page_last 326 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Liliana Teixeira . R. . . 27869 1 2 Pilar Portela . C. . . 27869 1 3 Leonor Morgado . . . . 27869 1 4 David Pantoja-Uceda . . . . 27869 1 5 Marta Bruix . . . . 27869 1 6 Carlos Salgueiro . A. . . 27869 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27869 _Assembly.ID 1 _Assembly.Name 'cytochrome PccH' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PccH_Polypeptide 1 $PccH_Polypeptide A . yes native no no . . . 27869 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 2 $entity_HEM A . yes native no no . . . 27869 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PccH_Polypeptide _Entity.Sf_category entity _Entity.Sf_framecode PccH_Polypeptide _Entity.Entry_ID 27869 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PccH_Polypeptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GEVTYRKDIKPIFDVRCAGC HGADAAPEYHAFKAEKEKWL AKGQGMRMDTYSHLIFYTAW PDTGALMRRLDDGKNSKDAK PGNMYRHLGATEEERQRNLA VFKAWVGVWNLKKWPDITKE ELNAITVTY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27869 1 2 . GLU . 27869 1 3 . VAL . 27869 1 4 . THR . 27869 1 5 . TYR . 27869 1 6 . ARG . 27869 1 7 . LYS . 27869 1 8 . ASP . 27869 1 9 . ILE . 27869 1 10 . LYS . 27869 1 11 . PRO . 27869 1 12 . ILE . 27869 1 13 . PHE . 27869 1 14 . ASP . 27869 1 15 . VAL . 27869 1 16 . ARG . 27869 1 17 . CYS . 27869 1 18 . ALA . 27869 1 19 . GLY . 27869 1 20 . CYS . 27869 1 21 . HIS . 27869 1 22 . GLY . 27869 1 23 . ALA . 27869 1 24 . ASP . 27869 1 25 . ALA . 27869 1 26 . ALA . 27869 1 27 . PRO . 27869 1 28 . GLU . 27869 1 29 . TYR . 27869 1 30 . HIS . 27869 1 31 . ALA . 27869 1 32 . PHE . 27869 1 33 . LYS . 27869 1 34 . ALA . 27869 1 35 . GLU . 27869 1 36 . LYS . 27869 1 37 . GLU . 27869 1 38 . LYS . 27869 1 39 . TRP . 27869 1 40 . LEU . 27869 1 41 . ALA . 27869 1 42 . LYS . 27869 1 43 . GLY . 27869 1 44 . GLN . 27869 1 45 . GLY . 27869 1 46 . MET . 27869 1 47 . ARG . 27869 1 48 . MET . 27869 1 49 . ASP . 27869 1 50 . THR . 27869 1 51 . TYR . 27869 1 52 . SER . 27869 1 53 . HIS . 27869 1 54 . LEU . 27869 1 55 . ILE . 27869 1 56 . PHE . 27869 1 57 . TYR . 27869 1 58 . THR . 27869 1 59 . ALA . 27869 1 60 . TRP . 27869 1 61 . PRO . 27869 1 62 . ASP . 27869 1 63 . THR . 27869 1 64 . GLY . 27869 1 65 . ALA . 27869 1 66 . LEU . 27869 1 67 . MET . 27869 1 68 . ARG . 27869 1 69 . ARG . 27869 1 70 . LEU . 27869 1 71 . ASP . 27869 1 72 . ASP . 27869 1 73 . GLY . 27869 1 74 . LYS . 27869 1 75 . ASN . 27869 1 76 . SER . 27869 1 77 . LYS . 27869 1 78 . ASP . 27869 1 79 . ALA . 27869 1 80 . LYS . 27869 1 81 . PRO . 27869 1 82 . GLY . 27869 1 83 . ASN . 27869 1 84 . MET . 27869 1 85 . TYR . 27869 1 86 . ARG . 27869 1 87 . HIS . 27869 1 88 . LEU . 27869 1 89 . GLY . 27869 1 90 . ALA . 27869 1 91 . THR . 27869 1 92 . GLU . 27869 1 93 . GLU . 27869 1 94 . GLU . 27869 1 95 . ARG . 27869 1 96 . GLN . 27869 1 97 . ARG . 27869 1 98 . ASN . 27869 1 99 . LEU . 27869 1 100 . ALA . 27869 1 101 . VAL . 27869 1 102 . PHE . 27869 1 103 . LYS . 27869 1 104 . ALA . 27869 1 105 . TRP . 27869 1 106 . VAL . 27869 1 107 . GLY . 27869 1 108 . VAL . 27869 1 109 . TRP . 27869 1 110 . ASN . 27869 1 111 . LEU . 27869 1 112 . LYS . 27869 1 113 . LYS . 27869 1 114 . TRP . 27869 1 115 . PRO . 27869 1 116 . ASP . 27869 1 117 . ILE . 27869 1 118 . THR . 27869 1 119 . LYS . 27869 1 120 . GLU . 27869 1 121 . GLU . 27869 1 122 . LEU . 27869 1 123 . ASN . 27869 1 124 . ALA . 27869 1 125 . ILE . 27869 1 126 . THR . 27869 1 127 . VAL . 27869 1 128 . THR . 27869 1 129 . TYR . 27869 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27869 1 . GLU 2 2 27869 1 . VAL 3 3 27869 1 . THR 4 4 27869 1 . TYR 5 5 27869 1 . ARG 6 6 27869 1 . LYS 7 7 27869 1 . ASP 8 8 27869 1 . ILE 9 9 27869 1 . LYS 10 10 27869 1 . PRO 11 11 27869 1 . ILE 12 12 27869 1 . PHE 13 13 27869 1 . ASP 14 14 27869 1 . VAL 15 15 27869 1 . ARG 16 16 27869 1 . CYS 17 17 27869 1 . ALA 18 18 27869 1 . GLY 19 19 27869 1 . CYS 20 20 27869 1 . HIS 21 21 27869 1 . GLY 22 22 27869 1 . ALA 23 23 27869 1 . ASP 24 24 27869 1 . ALA 25 25 27869 1 . ALA 26 26 27869 1 . PRO 27 27 27869 1 . GLU 28 28 27869 1 . TYR 29 29 27869 1 . HIS 30 30 27869 1 . ALA 31 31 27869 1 . PHE 32 32 27869 1 . LYS 33 33 27869 1 . ALA 34 34 27869 1 . GLU 35 35 27869 1 . LYS 36 36 27869 1 . GLU 37 37 27869 1 . LYS 38 38 27869 1 . TRP 39 39 27869 1 . LEU 40 40 27869 1 . ALA 41 41 27869 1 . LYS 42 42 27869 1 . GLY 43 43 27869 1 . GLN 44 44 27869 1 . GLY 45 45 27869 1 . MET 46 46 27869 1 . ARG 47 47 27869 1 . MET 48 48 27869 1 . ASP 49 49 27869 1 . THR 50 50 27869 1 . TYR 51 51 27869 1 . SER 52 52 27869 1 . HIS 53 53 27869 1 . LEU 54 54 27869 1 . ILE 55 55 27869 1 . PHE 56 56 27869 1 . TYR 57 57 27869 1 . THR 58 58 27869 1 . ALA 59 59 27869 1 . TRP 60 60 27869 1 . PRO 61 61 27869 1 . ASP 62 62 27869 1 . THR 63 63 27869 1 . GLY 64 64 27869 1 . ALA 65 65 27869 1 . LEU 66 66 27869 1 . MET 67 67 27869 1 . ARG 68 68 27869 1 . ARG 69 69 27869 1 . LEU 70 70 27869 1 . ASP 71 71 27869 1 . ASP 72 72 27869 1 . GLY 73 73 27869 1 . LYS 74 74 27869 1 . ASN 75 75 27869 1 . SER 76 76 27869 1 . LYS 77 77 27869 1 . ASP 78 78 27869 1 . ALA 79 79 27869 1 . LYS 80 80 27869 1 . PRO 81 81 27869 1 . GLY 82 82 27869 1 . ASN 83 83 27869 1 . MET 84 84 27869 1 . TYR 85 85 27869 1 . ARG 86 86 27869 1 . HIS 87 87 27869 1 . LEU 88 88 27869 1 . GLY 89 89 27869 1 . ALA 90 90 27869 1 . THR 91 91 27869 1 . GLU 92 92 27869 1 . GLU 93 93 27869 1 . GLU 94 94 27869 1 . ARG 95 95 27869 1 . GLN 96 96 27869 1 . ARG 97 97 27869 1 . ASN 98 98 27869 1 . LEU 99 99 27869 1 . ALA 100 100 27869 1 . VAL 101 101 27869 1 . PHE 102 102 27869 1 . LYS 103 103 27869 1 . ALA 104 104 27869 1 . TRP 105 105 27869 1 . VAL 106 106 27869 1 . GLY 107 107 27869 1 . VAL 108 108 27869 1 . TRP 109 109 27869 1 . ASN 110 110 27869 1 . LEU 111 111 27869 1 . LYS 112 112 27869 1 . LYS 113 113 27869 1 . TRP 114 114 27869 1 . PRO 115 115 27869 1 . ASP 116 116 27869 1 . ILE 117 117 27869 1 . THR 118 118 27869 1 . LYS 119 119 27869 1 . GLU 120 120 27869 1 . GLU 121 121 27869 1 . LEU 122 122 27869 1 . ASN 123 123 27869 1 . ALA 124 124 27869 1 . ILE 125 125 27869 1 . THR 126 126 27869 1 . VAL 127 127 27869 1 . THR 128 128 27869 1 . TYR 129 129 27869 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 27869 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27869 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27869 2 HEM 'Three letter code' 27869 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 27869 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27869 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PccH_Polypeptide . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . . . 27869 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27869 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PccH_Polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCS3274 . . . 27869 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 27869 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 27869 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 27869 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 27869 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 27869 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27869 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 27869 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 27869 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 27869 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 27869 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 27869 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 27869 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 27869 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 27869 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 27869 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 27869 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 27869 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 27869 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 27869 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 27869 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 27869 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 27869 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 27869 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 27869 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 27869 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 27869 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 27869 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 27869 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 27869 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 27869 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 27869 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 27869 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 27869 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 27869 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 27869 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 27869 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 27869 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 27869 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 27869 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 27869 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 27869 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 27869 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 27869 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 27869 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 27869 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 27869 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 27869 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 27869 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 27869 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 27869 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 27869 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 27869 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 27869 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 27869 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 27869 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 27869 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 27869 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 27869 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 27869 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 27869 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 27869 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 27869 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 27869 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 27869 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 27869 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 27869 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 27869 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 27869 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 27869 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 27869 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 27869 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 27869 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 27869 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 27869 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 27869 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 27869 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 27869 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 27869 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 27869 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 27869 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 27869 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 27869 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 27869 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 27869 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 27869 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A no N 1 . 27869 HEM 2 . DOUB CHA C4D no N 2 . 27869 HEM 3 . SING CHA HHA no N 3 . 27869 HEM 4 . SING CHB C4A no N 4 . 27869 HEM 5 . DOUB CHB C1B no N 5 . 27869 HEM 6 . SING CHB HHB no N 6 . 27869 HEM 7 . SING CHC C4B no N 7 . 27869 HEM 8 . DOUB CHC C1C no N 8 . 27869 HEM 9 . SING CHC HHC no N 9 . 27869 HEM 10 . DOUB CHD C4C no N 10 . 27869 HEM 11 . SING CHD C1D no N 11 . 27869 HEM 12 . SING CHD HHD no N 12 . 27869 HEM 13 . DOUB C1A C2A yes N 13 . 27869 HEM 14 . SING C1A NA yes N 14 . 27869 HEM 15 . SING C2A C3A yes N 15 . 27869 HEM 16 . SING C2A CAA no N 16 . 27869 HEM 17 . DOUB C3A C4A yes N 17 . 27869 HEM 18 . SING C3A CMA no N 18 . 27869 HEM 19 . SING C4A NA yes N 19 . 27869 HEM 20 . SING CMA HMA no N 20 . 27869 HEM 21 . SING CMA HMAA no N 21 . 27869 HEM 22 . SING CMA HMAB no N 22 . 27869 HEM 23 . SING CAA CBA no N 23 . 27869 HEM 24 . SING CAA HAA no N 24 . 27869 HEM 25 . SING CAA HAAA no N 25 . 27869 HEM 26 . SING CBA CGA no N 26 . 27869 HEM 27 . SING CBA HBA no N 27 . 27869 HEM 28 . SING CBA HBAA no N 28 . 27869 HEM 29 . DOUB CGA O1A no N 29 . 27869 HEM 30 . SING CGA O2A no N 30 . 27869 HEM 31 . SING C1B C2B no N 31 . 27869 HEM 32 . SING C1B NB no N 32 . 27869 HEM 33 . DOUB C2B C3B no N 33 . 27869 HEM 34 . SING C2B CMB no N 34 . 27869 HEM 35 . SING C3B C4B no N 35 . 27869 HEM 36 . SING C3B CAB no N 36 . 27869 HEM 37 . DOUB C4B NB no N 37 . 27869 HEM 38 . SING CMB HMB no N 38 . 27869 HEM 39 . SING CMB HMBA no N 39 . 27869 HEM 40 . SING CMB HMBB no N 40 . 27869 HEM 41 . DOUB CAB CBB no N 41 . 27869 HEM 42 . SING CAB HAB no N 42 . 27869 HEM 43 . SING CBB HBB no N 43 . 27869 HEM 44 . SING CBB HBBA no N 44 . 27869 HEM 45 . SING C1C C2C yes N 45 . 27869 HEM 46 . SING C1C NC yes N 46 . 27869 HEM 47 . DOUB C2C C3C yes N 47 . 27869 HEM 48 . SING C2C CMC no N 48 . 27869 HEM 49 . SING C3C C4C yes N 49 . 27869 HEM 50 . SING C3C CAC no N 50 . 27869 HEM 51 . SING C4C NC yes N 51 . 27869 HEM 52 . SING CMC HMC no N 52 . 27869 HEM 53 . SING CMC HMCA no N 53 . 27869 HEM 54 . SING CMC HMCB no N 54 . 27869 HEM 55 . DOUB CAC CBC no N 55 . 27869 HEM 56 . SING CAC HAC no N 56 . 27869 HEM 57 . SING CBC HBC no N 57 . 27869 HEM 58 . SING CBC HBCA no N 58 . 27869 HEM 59 . SING C1D C2D no N 59 . 27869 HEM 60 . DOUB C1D ND no N 60 . 27869 HEM 61 . DOUB C2D C3D no N 61 . 27869 HEM 62 . SING C2D CMD no N 62 . 27869 HEM 63 . SING C3D C4D no N 63 . 27869 HEM 64 . SING C3D CAD no N 64 . 27869 HEM 65 . SING C4D ND no N 65 . 27869 HEM 66 . SING CMD HMD no N 66 . 27869 HEM 67 . SING CMD HMDA no N 67 . 27869 HEM 68 . SING CMD HMDB no N 68 . 27869 HEM 69 . SING CAD CBD no N 69 . 27869 HEM 70 . SING CAD HAD no N 70 . 27869 HEM 71 . SING CAD HADA no N 71 . 27869 HEM 72 . SING CBD CGD no N 72 . 27869 HEM 73 . SING CBD HBD no N 73 . 27869 HEM 74 . SING CBD HBDA no N 74 . 27869 HEM 75 . DOUB CGD O1D no N 75 . 27869 HEM 76 . SING CGD O2D no N 76 . 27869 HEM 77 . SING O2A H2A no N 77 . 27869 HEM 78 . SING O2D H2D no N 78 . 27869 HEM 79 . SING FE NA no N 79 . 27869 HEM 80 . SING FE NB no N 80 . 27869 HEM 81 . SING FE NC no N 81 . 27869 HEM 82 . SING FE ND no N 82 . 27869 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27869 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PccH_Polypeptide '[U-100% 13C; U-100% 15N]' . . 1 $PccH_Polypeptide . . 0.64 . . mM . . . . 27869 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 0.64 . . mM . . . . 27869 1 3 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27869 1 4 D2O [U-2H] . . . . . . 8 . . % . . . . 27869 1 5 'sodium phosphate' 'natural abundance' . . . . . . 32 . . mM . . . . 27869 1 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27869 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27869 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PccH_Polypeptide 'natural abundance' . . 1 $PccH_Polypeptide . . 1 . . mM . . . . 27869 2 2 'PROTOPORPHYRIN IX CONTAINING FE' 'natural abundance' . . 2 $entity_HEM . . 1 . . mM . . . . 27869 2 3 H2O 'natural abundance' . . . . . . 92 . . % . . . . 27869 2 4 D2O [U-2H] . . . . . . 8 . . % . . . . 27869 2 5 'sodium phosphate' 'natural abundance' . . . . . . 32 . . mM . . . . 27869 2 6 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27869 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27869 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27869 1 pH 7.5 . pH 27869 1 pressure 1 . atm 27869 1 temperature 298 . K 27869 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27869 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27869 2 pH 7.5 . pH 27869 2 pressure 1 . atm 27869 2 temperature 298 . K 27869 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27869 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27869 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27869 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27869 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27869 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27869 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27869 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 8 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 9 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27869 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27869 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27869 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27869 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27869 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27869 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27869 1 2 '2D 1H-13C HSQC' . . . 27869 1 3 '2D 1H-1H NOESY' . . . 27869 1 10 '3D HCCH-TOCSY' . . . 27869 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU HA H 1 4.389 0.000 . 1 . . . . . 2 GLU HA . 27869 1 2 . 1 1 2 2 GLU HB2 H 1 1.959 0.000 . 2 . . . . . 2 GLU HB2 . 27869 1 3 . 1 1 2 2 GLU HB3 H 1 2.084 0.000 . 2 . . . . . 2 GLU HB3 . 27869 1 4 . 1 1 2 2 GLU HG2 H 1 2.088 0.000 . 2 . . . . . 2 GLU HG2 . 27869 1 5 . 1 1 2 2 GLU HG3 H 1 2.271 0.000 . 2 . . . . . 2 GLU HG3 . 27869 1 6 . 1 1 2 2 GLU C C 13 175.904 0.039 . 1 . . . . . 2 GLU C . 27869 1 7 . 1 1 2 2 GLU CA C 13 56.445 0.038 . 1 . . . . . 2 GLU CA . 27869 1 8 . 1 1 2 2 GLU CB C 13 30.362 0.076 . 1 . . . . . 2 GLU CB . 27869 1 9 . 1 1 2 2 GLU CG C 13 36.014 0.048 . 1 . . . . . 2 GLU CG . 27869 1 10 . 1 1 3 3 VAL H H 1 8.239 0.004 . 1 . . . . . 3 VAL HN . 27869 1 11 . 1 1 3 3 VAL HA H 1 4.382 0.002 . 1 . . . . . 3 VAL HA . 27869 1 12 . 1 1 3 3 VAL HB H 1 1.812 0.002 . 1 . . . . . 3 VAL HB . 27869 1 13 . 1 1 3 3 VAL HG11 H 1 0.960 0.004 . 1 . . . . . 3 VAL QG1 . 27869 1 14 . 1 1 3 3 VAL HG12 H 1 0.960 0.004 . 1 . . . . . 3 VAL QG1 . 27869 1 15 . 1 1 3 3 VAL HG13 H 1 0.960 0.004 . 1 . . . . . 3 VAL QG1 . 27869 1 16 . 1 1 3 3 VAL HG21 H 1 0.961 0.003 . 1 . . . . . 3 VAL QG2 . 27869 1 17 . 1 1 3 3 VAL HG22 H 1 0.961 0.003 . 1 . . . . . 3 VAL QG2 . 27869 1 18 . 1 1 3 3 VAL HG23 H 1 0.961 0.003 . 1 . . . . . 3 VAL QG2 . 27869 1 19 . 1 1 3 3 VAL C C 13 176.185 0.015 . 1 . . . . . 3 VAL C . 27869 1 20 . 1 1 3 3 VAL CA C 13 61.920 0.018 . 1 . . . . . 3 VAL CA . 27869 1 21 . 1 1 3 3 VAL CB C 13 32.582 0.024 . 1 . . . . . 3 VAL CB . 27869 1 22 . 1 1 3 3 VAL CG1 C 13 21.599 0.020 . 2 . . . . . 3 VAL CG1 . 27869 1 23 . 1 1 3 3 VAL CG2 C 13 21.599 0.022 . 2 . . . . . 3 VAL CG2 . 27869 1 24 . 1 1 3 3 VAL N N 15 123.965 0.034 . 1 . . . . . 3 VAL N . 27869 1 25 . 1 1 4 4 THR H H 1 9.574 0.001 . 1 . . . . . 4 THR HN . 27869 1 26 . 1 1 4 4 THR HA H 1 5.159 0.000 . 1 . . . . . 4 THR HA . 27869 1 27 . 1 1 4 4 THR HB H 1 4.582 0.005 . 1 . . . . . 4 THR HB . 27869 1 28 . 1 1 4 4 THR C C 13 175.085 0.028 . 1 . . . . . 4 THR C . 27869 1 29 . 1 1 4 4 THR CA C 13 58.810 0.027 . 1 . . . . . 4 THR CA . 27869 1 30 . 1 1 4 4 THR CB C 13 72.409 0.101 . 1 . . . . . 4 THR CB . 27869 1 31 . 1 1 4 4 THR N N 15 116.174 0.035 . 1 . . . . . 4 THR N . 27869 1 32 . 1 1 5 5 TYR H H 1 9.312 0.003 . 1 . . . . . 5 TYR HN . 27869 1 33 . 1 1 5 5 TYR HA H 1 3.470 0.006 . 1 . . . . . 5 TYR HA . 27869 1 34 . 1 1 5 5 TYR HB2 H 1 3.431 0.002 . 2 . . . . . 5 TYR HB2 . 27869 1 35 . 1 1 5 5 TYR C C 13 176.265 0.033 . 1 . . . . . 5 TYR C . 27869 1 36 . 1 1 5 5 TYR CA C 13 60.871 0.040 . 1 . . . . . 5 TYR CA . 27869 1 37 . 1 1 5 5 TYR CB C 13 39.284 0.017 . 1 . . . . . 5 TYR CB . 27869 1 38 . 1 1 5 5 TYR N N 15 123.802 0.047 . 1 . . . . . 5 TYR N . 27869 1 39 . 1 1 6 6 ARG H H 1 8.234 0.004 . 1 . . . . . 6 ARG HN . 27869 1 40 . 1 1 6 6 ARG HA H 1 3.367 0.003 . 1 . . . . . 6 ARG HA . 27869 1 41 . 1 1 6 6 ARG HB2 H 1 1.676 0.004 . 2 . . . . . 6 ARG HB2 . 27869 1 42 . 1 1 6 6 ARG HD2 H 1 2.925 0.003 . 2 . . . . . 6 ARG HD2 . 27869 1 43 . 1 1 6 6 ARG HD3 H 1 2.971 0.002 . 2 . . . . . 6 ARG HD3 . 27869 1 44 . 1 1 6 6 ARG C C 13 177.165 0.018 . 1 . . . . . 6 ARG C . 27869 1 45 . 1 1 6 6 ARG CA C 13 59.289 0.021 . 1 . . . . . 6 ARG CA . 27869 1 46 . 1 1 6 6 ARG CB C 13 31.541 0.076 . 1 . . . . . 6 ARG CB . 27869 1 47 . 1 1 6 6 ARG CG C 13 26.299 0.021 . 1 . . . . . 6 ARG CG . 27869 1 48 . 1 1 6 6 ARG CD C 13 43.603 0.009 . 1 . . . . . 6 ARG CD . 27869 1 49 . 1 1 6 6 ARG N N 15 114.834 0.027 . 1 . . . . . 6 ARG N . 27869 1 50 . 1 1 7 7 LYS H H 1 7.245 0.004 . 1 . . . . . 7 LYS HN . 27869 1 51 . 1 1 7 7 LYS HA H 1 4.042 0.003 . 1 . . . . . 7 LYS HA . 27869 1 52 . 1 1 7 7 LYS HB2 H 1 1.486 0.002 . 2 . . . . . 7 LYS HB2 . 27869 1 53 . 1 1 7 7 LYS HB3 H 1 1.882 0.003 . 2 . . . . . 7 LYS HB3 . 27869 1 54 . 1 1 7 7 LYS HG2 H 1 1.235 0.002 . 2 . . . . . 7 LYS HG2 . 27869 1 55 . 1 1 7 7 LYS HG3 H 1 1.321 0.002 . 2 . . . . . 7 LYS HG3 . 27869 1 56 . 1 1 7 7 LYS HD2 H 1 1.633 0.002 . 2 . . . . . 7 LYS HD2 . 27869 1 57 . 1 1 7 7 LYS HD3 H 1 1.753 0.003 . 2 . . . . . 7 LYS HD3 . 27869 1 58 . 1 1 7 7 LYS HE2 H 1 3.020 0.003 . 2 . . . . . 7 LYS HE2 . 27869 1 59 . 1 1 7 7 LYS C C 13 176.110 0.009 . 1 . . . . . 7 LYS C . 27869 1 60 . 1 1 7 7 LYS CA C 13 57.267 0.045 . 1 . . . . . 7 LYS CA . 27869 1 61 . 1 1 7 7 LYS CB C 13 32.665 0.062 . 1 . . . . . 7 LYS CB . 27869 1 62 . 1 1 7 7 LYS CG C 13 23.792 0.026 . 1 . . . . . 7 LYS CG . 27869 1 63 . 1 1 7 7 LYS CD C 13 28.741 0.043 . 1 . . . . . 7 LYS CD . 27869 1 64 . 1 1 7 7 LYS CE C 13 40.900 0.047 . 1 . . . . . 7 LYS CE . 27869 1 65 . 1 1 7 7 LYS N N 15 113.270 0.058 . 1 . . . . . 7 LYS N . 27869 1 66 . 1 1 8 8 ASP H H 1 7.396 0.003 . 1 . . . . . 8 ASP HN . 27869 1 67 . 1 1 8 8 ASP HA H 1 4.726 0.001 . 1 . . . . . 8 ASP HA . 27869 1 68 . 1 1 8 8 ASP HB2 H 1 2.284 0.003 . 2 . . . . . 8 ASP HB2 . 27869 1 69 . 1 1 8 8 ASP HB3 H 1 2.668 0.002 . 2 . . . . . 8 ASP HB3 . 27869 1 70 . 1 1 8 8 ASP C C 13 176.007 0.028 . 1 . . . . . 8 ASP C . 27869 1 71 . 1 1 8 8 ASP CA C 13 55.133 0.046 . 1 . . . . . 8 ASP CA . 27869 1 72 . 1 1 8 8 ASP CB C 13 44.401 0.047 . 1 . . . . . 8 ASP CB . 27869 1 73 . 1 1 8 8 ASP N N 15 113.900 0.010 . 1 . . . . . 8 ASP N . 27869 1 74 . 1 1 9 9 ILE H H 1 7.007 0.004 . 1 . . . . . 9 ILE HN . 27869 1 75 . 1 1 9 9 ILE HA H 1 3.243 0.002 . 1 . . . . . 9 ILE HA . 27869 1 76 . 1 1 9 9 ILE HB H 1 1.324 0.003 . 1 . . . . . 9 ILE HB . 27869 1 77 . 1 1 9 9 ILE HG12 H 1 -0.673 0.002 . 2 . . . . . 9 ILE HG12 . 27869 1 78 . 1 1 9 9 ILE HG13 H 1 0.385 0.002 . 2 . . . . . 9 ILE HG13 . 27869 1 79 . 1 1 9 9 ILE HG21 H 1 -0.286 0.001 . 1 . . . . . 9 ILE QG2 . 27869 1 80 . 1 1 9 9 ILE HG22 H 1 -0.286 0.001 . 1 . . . . . 9 ILE QG2 . 27869 1 81 . 1 1 9 9 ILE HG23 H 1 -0.286 0.001 . 1 . . . . . 9 ILE QG2 . 27869 1 82 . 1 1 9 9 ILE HD11 H 1 -0.682 0.002 . 1 . . . . . 9 ILE QD1 . 27869 1 83 . 1 1 9 9 ILE HD12 H 1 -0.682 0.002 . 1 . . . . . 9 ILE QD1 . 27869 1 84 . 1 1 9 9 ILE HD13 H 1 -0.682 0.002 . 1 . . . . . 9 ILE QD1 . 27869 1 85 . 1 1 9 9 ILE C C 13 176.573 0.018 . 1 . . . . . 9 ILE C . 27869 1 86 . 1 1 9 9 ILE CA C 13 59.573 0.056 . 1 . . . . . 9 ILE CA . 27869 1 87 . 1 1 9 9 ILE CB C 13 34.717 0.092 . 1 . . . . . 9 ILE CB . 27869 1 88 . 1 1 9 9 ILE CG1 C 13 23.289 0.031 . 1 . . . . . 9 ILE CG1 . 27869 1 89 . 1 1 9 9 ILE CG2 C 13 15.816 0.032 . 1 . . . . . 9 ILE CG2 . 27869 1 90 . 1 1 9 9 ILE CD1 C 13 6.956 0.117 . 1 . . . . . 9 ILE CD1 . 27869 1 91 . 1 1 9 9 ILE N N 15 118.301 0.035 . 1 . . . . . 9 ILE N . 27869 1 92 . 1 1 10 10 LYS H H 1 8.526 0.005 . 1 . . . . . 10 LYS HN . 27869 1 93 . 1 1 10 10 LYS HA H 1 3.570 0.002 . 1 . . . . . 10 LYS HA . 27869 1 94 . 1 1 10 10 LYS HB2 H 1 0.663 0.004 . 2 . . . . . 10 LYS HB2 . 27869 1 95 . 1 1 10 10 LYS HB3 H 1 1.576 0.000 . 2 . . . . . 10 LYS HB3 . 27869 1 96 . 1 1 10 10 LYS HG2 H 1 1.251 0.003 . 2 . . . . . 10 LYS HG2 . 27869 1 97 . 1 1 10 10 LYS HG3 H 1 1.394 0.003 . 2 . . . . . 10 LYS HG3 . 27869 1 98 . 1 1 10 10 LYS HD2 H 1 0.998 0.000 . 2 . . . . . 10 LYS HD2 . 27869 1 99 . 1 1 10 10 LYS HD3 H 1 1.084 0.004 . 2 . . . . . 10 LYS HD3 . 27869 1 100 . 1 1 10 10 LYS HE2 H 1 3.199 0.003 . 2 . . . . . 10 LYS HE2 . 27869 1 101 . 1 1 10 10 LYS HE3 H 1 3.272 0.001 . 2 . . . . . 10 LYS HE3 . 27869 1 102 . 1 1 10 10 LYS C C 13 173.914 0.000 . 1 . . . . . 10 LYS C . 27869 1 103 . 1 1 10 10 LYS CA C 13 61.084 0.058 . 1 . . . . . 10 LYS CA . 27869 1 104 . 1 1 10 10 LYS CB C 13 29.332 0.040 . 1 . . . . . 10 LYS CB . 27869 1 105 . 1 1 10 10 LYS CG C 13 24.782 0.076 . 1 . . . . . 10 LYS CG . 27869 1 106 . 1 1 10 10 LYS CD C 13 29.149 0.124 . 1 . . . . . 10 LYS CD . 27869 1 107 . 1 1 10 10 LYS CE C 13 42.248 0.185 . 1 . . . . . 10 LYS CE . 27869 1 108 . 1 1 10 10 LYS N N 15 122.428 0.036 . 1 . . . . . 10 LYS N . 27869 1 109 . 1 1 11 11 PRO HA H 1 4.323 0.000 . 1 . . . . . 11 PRO HA . 27869 1 110 . 1 1 11 11 PRO HB2 H 1 1.608 0.003 . 2 . . . . . 11 PRO HB2 . 27869 1 111 . 1 1 11 11 PRO HB3 H 1 2.280 0.027 . 2 . . . . . 11 PRO HB3 . 27869 1 112 . 1 1 11 11 PRO HG2 H 1 1.793 0.005 . 2 . . . . . 11 PRO HG2 . 27869 1 113 . 1 1 11 11 PRO HG3 H 1 1.881 0.001 . 2 . . . . . 11 PRO HG3 . 27869 1 114 . 1 1 11 11 PRO HD2 H 1 2.846 0.002 . 2 . . . . . 11 PRO HD2 . 27869 1 115 . 1 1 11 11 PRO HD3 H 1 3.219 0.002 . 2 . . . . . 11 PRO HD3 . 27869 1 116 . 1 1 11 11 PRO C C 13 180.030 0.025 . 1 . . . . . 11 PRO C . 27869 1 117 . 1 1 11 11 PRO CA C 13 65.795 0.067 . 1 . . . . . 11 PRO CA . 27869 1 118 . 1 1 11 11 PRO CB C 13 30.946 0.059 . 1 . . . . . 11 PRO CB . 27869 1 119 . 1 1 11 11 PRO CG C 13 28.007 0.113 . 1 . . . . . 11 PRO CG . 27869 1 120 . 1 1 11 11 PRO CD C 13 49.319 0.084 . 1 . . . . . 11 PRO CD . 27869 1 121 . 1 1 12 12 ILE H H 1 6.502 0.005 . 1 . . . . . 12 ILE HN . 27869 1 122 . 1 1 12 12 ILE HA H 1 3.621 0.002 . 1 . . . . . 12 ILE HA . 27869 1 123 . 1 1 12 12 ILE HB H 1 1.584 0.002 . 1 . . . . . 12 ILE HB . 27869 1 124 . 1 1 12 12 ILE HG12 H 1 1.666 0.006 . 2 . . . . . 12 ILE HG12 . 27869 1 125 . 1 1 12 12 ILE HG21 H 1 0.593 0.004 . 1 . . . . . 12 ILE QG2 . 27869 1 126 . 1 1 12 12 ILE HG22 H 1 0.593 0.004 . 1 . . . . . 12 ILE QG2 . 27869 1 127 . 1 1 12 12 ILE HG23 H 1 0.593 0.004 . 1 . . . . . 12 ILE QG2 . 27869 1 128 . 1 1 12 12 ILE HD11 H 1 0.670 0.001 . 1 . . . . . 12 ILE QD1 . 27869 1 129 . 1 1 12 12 ILE HD12 H 1 0.670 0.001 . 1 . . . . . 12 ILE QD1 . 27869 1 130 . 1 1 12 12 ILE HD13 H 1 0.670 0.001 . 1 . . . . . 12 ILE QD1 . 27869 1 131 . 1 1 12 12 ILE C C 13 177.185 0.013 . 1 . . . . . 12 ILE C . 27869 1 132 . 1 1 12 12 ILE CA C 13 64.167 0.029 . 1 . . . . . 12 ILE CA . 27869 1 133 . 1 1 12 12 ILE CB C 13 38.642 0.044 . 1 . . . . . 12 ILE CB . 27869 1 134 . 1 1 12 12 ILE CG1 C 13 27.670 0.035 . 1 . . . . . 12 ILE CG1 . 27869 1 135 . 1 1 12 12 ILE CG2 C 13 16.594 0.061 . 1 . . . . . 12 ILE CG2 . 27869 1 136 . 1 1 12 12 ILE CD1 C 13 14.048 0.049 . 1 . . . . . 12 ILE CD1 . 27869 1 137 . 1 1 12 12 ILE N N 15 115.262 0.026 . 1 . . . . . 12 ILE N . 27869 1 138 . 1 1 13 13 PHE H H 1 8.896 0.001 . 1 . . . . . 13 PHE HN . 27869 1 139 . 1 1 13 13 PHE HA H 1 3.154 0.002 . 1 . . . . . 13 PHE HA . 27869 1 140 . 1 1 13 13 PHE HB2 H 1 2.393 0.000 . 2 . . . . . 13 PHE HB2 . 27869 1 141 . 1 1 13 13 PHE HB3 H 1 3.273 0.004 . 2 . . . . . 13 PHE HB3 . 27869 1 142 . 1 1 13 13 PHE C C 13 177.823 0.020 . 1 . . . . . 13 PHE C . 27869 1 143 . 1 1 13 13 PHE CA C 13 62.491 0.040 . 1 . . . . . 13 PHE CA . 27869 1 144 . 1 1 13 13 PHE CB C 13 39.591 0.055 . 1 . . . . . 13 PHE CB . 27869 1 145 . 1 1 13 13 PHE N N 15 121.584 0.033 . 1 . . . . . 13 PHE N . 27869 1 146 . 1 1 14 14 ASP H H 1 9.296 0.003 . 1 . . . . . 14 ASP HN . 27869 1 147 . 1 1 14 14 ASP HA H 1 4.544 0.000 . 1 . . . . . 14 ASP HA . 27869 1 148 . 1 1 14 14 ASP HB2 H 1 2.655 0.000 . 2 . . . . . 14 ASP HB2 . 27869 1 149 . 1 1 14 14 ASP HB3 H 1 2.692 0.006 . 2 . . . . . 14 ASP HB3 . 27869 1 150 . 1 1 14 14 ASP C C 13 176.703 0.014 . 1 . . . . . 14 ASP C . 27869 1 151 . 1 1 14 14 ASP CA C 13 57.203 0.023 . 1 . . . . . 14 ASP CA . 27869 1 152 . 1 1 14 14 ASP CB C 13 39.821 0.005 . 1 . . . . . 14 ASP CB . 27869 1 153 . 1 1 14 14 ASP N N 15 119.277 0.032 . 1 . . . . . 14 ASP N . 27869 1 154 . 1 1 15 15 VAL H H 1 6.830 0.004 . 1 . . . . . 15 VAL HN . 27869 1 155 . 1 1 15 15 VAL HA H 1 4.126 0.002 . 1 . . . . . 15 VAL HA . 27869 1 156 . 1 1 15 15 VAL HB H 1 1.933 0.002 . 1 . . . . . 15 VAL HB . 27869 1 157 . 1 1 15 15 VAL HG11 H 1 0.997 0.002 . 1 . . . . . 15 VAL QG1 . 27869 1 158 . 1 1 15 15 VAL HG12 H 1 0.997 0.002 . 1 . . . . . 15 VAL QG1 . 27869 1 159 . 1 1 15 15 VAL HG13 H 1 0.997 0.002 . 1 . . . . . 15 VAL QG1 . 27869 1 160 . 1 1 15 15 VAL HG21 H 1 0.871 0.001 . 1 . . . . . 15 VAL QG2 . 27869 1 161 . 1 1 15 15 VAL HG22 H 1 0.871 0.001 . 1 . . . . . 15 VAL QG2 . 27869 1 162 . 1 1 15 15 VAL HG23 H 1 0.871 0.001 . 1 . . . . . 15 VAL QG2 . 27869 1 163 . 1 1 15 15 VAL C C 13 177.051 0.010 . 1 . . . . . 15 VAL C . 27869 1 164 . 1 1 15 15 VAL CA C 13 63.384 0.028 . 1 . . . . . 15 VAL CA . 27869 1 165 . 1 1 15 15 VAL CB C 13 33.081 0.099 . 1 . . . . . 15 VAL CB . 27869 1 166 . 1 1 15 15 VAL CG1 C 13 20.992 0.057 . 2 . . . . . 15 VAL CG1 . 27869 1 167 . 1 1 15 15 VAL CG2 C 13 21.034 0.077 . 2 . . . . . 15 VAL CG2 . 27869 1 168 . 1 1 15 15 VAL N N 15 114.282 0.047 . 1 . . . . . 15 VAL N . 27869 1 169 . 1 1 16 16 ARG H H 1 8.266 0.004 . 1 . . . . . 16 ARG HN . 27869 1 170 . 1 1 16 16 ARG HA H 1 3.945 0.001 . 1 . . . . . 16 ARG HA . 27869 1 171 . 1 1 16 16 ARG C C 13 176.652 0.026 . 1 . . . . . 16 ARG C . 27869 1 172 . 1 1 16 16 ARG CA C 13 55.078 0.059 . 1 . . . . . 16 ARG CA . 27869 1 173 . 1 1 16 16 ARG CB C 13 28.978 0.110 . 1 . . . . . 16 ARG CB . 27869 1 174 . 1 1 16 16 ARG CG C 13 24.648 0.000 . 1 . . . . . 16 ARG CG . 27869 1 175 . 1 1 16 16 ARG N N 15 115.177 0.036 . 1 . . . . . 16 ARG N . 27869 1 176 . 1 1 17 17 CYS H H 1 7.455 0.004 . 1 . . . . . 17 CYS HN . 27869 1 177 . 1 1 17 17 CYS HA H 1 2.140 0.005 . 1 . . . . . 17 CYS HA . 27869 1 178 . 1 1 17 17 CYS HB2 H 1 0.245 0.008 . 2 . . . . . 17 CYS HB2 . 27869 1 179 . 1 1 17 17 CYS C C 13 175.900 0.016 . 1 . . . . . 17 CYS C . 27869 1 180 . 1 1 17 17 CYS CA C 13 52.292 0.027 . 1 . . . . . 17 CYS CA . 27869 1 181 . 1 1 17 17 CYS CB C 13 34.814 0.116 . 1 . . . . . 17 CYS CB . 27869 1 182 . 1 1 17 17 CYS N N 15 113.575 0.021 . 1 . . . . . 17 CYS N . 27869 1 183 . 1 1 18 18 ALA H H 1 6.954 0.003 . 1 . . . . . 18 ALA HN . 27869 1 184 . 1 1 18 18 ALA HA H 1 4.351 0.002 . 1 . . . . . 18 ALA HA . 27869 1 185 . 1 1 18 18 ALA HB1 H 1 1.917 0.002 . 1 . . . . . 18 ALA QB . 27869 1 186 . 1 1 18 18 ALA HB2 H 1 1.917 0.002 . 1 . . . . . 18 ALA QB . 27869 1 187 . 1 1 18 18 ALA HB3 H 1 1.917 0.002 . 1 . . . . . 18 ALA QB . 27869 1 188 . 1 1 18 18 ALA C C 13 177.926 0.025 . 1 . . . . . 18 ALA C . 27869 1 189 . 1 1 18 18 ALA CA C 13 55.772 0.018 . 1 . . . . . 18 ALA CA . 27869 1 190 . 1 1 18 18 ALA CB C 13 19.169 0.049 . 1 . . . . . 18 ALA CB . 27869 1 191 . 1 1 18 18 ALA N N 15 119.025 0.024 . 1 . . . . . 18 ALA N . 27869 1 192 . 1 1 19 19 GLY H H 1 8.598 0.004 . 1 . . . . . 19 GLY HN . 27869 1 193 . 1 1 19 19 GLY HA2 H 1 3.661 0.000 . 2 . . . . . 19 GLY HA1 . 27869 1 194 . 1 1 19 19 GLY HA3 H 1 4.033 0.000 . 2 . . . . . 19 GLY HA2 . 27869 1 195 . 1 1 19 19 GLY C C 13 174.829 0.000 . 1 . . . . . 19 GLY C . 27869 1 196 . 1 1 19 19 GLY CA C 13 46.441 0.046 . 1 . . . . . 19 GLY CA . 27869 1 197 . 1 1 19 19 GLY N N 15 105.581 0.019 . 1 . . . . . 19 GLY N . 27869 1 198 . 1 1 20 20 CYS H H 1 6.730 0.003 . 1 . . . . . 20 CYS HN . 27869 1 199 . 1 1 20 20 CYS HA H 1 5.309 0.000 . 1 . . . . . 20 CYS HA . 27869 1 200 . 1 1 20 20 CYS HB2 H 1 0.270 0.000 . 2 . . . . . 20 CYS HB2 . 27869 1 201 . 1 1 20 20 CYS C C 13 175.493 0.026 . 1 . . . . . 20 CYS C . 27869 1 202 . 1 1 20 20 CYS CA C 13 55.052 0.037 . 1 . . . . . 20 CYS CA . 27869 1 203 . 1 1 20 20 CYS CB C 13 34.856 0.007 . 1 . . . . . 20 CYS CB . 27869 1 204 . 1 1 20 20 CYS N N 15 114.306 0.023 . 1 . . . . . 20 CYS N . 27869 1 205 . 1 1 21 21 HIS H H 1 9.239 0.003 . 1 . . . . . 21 HIS HN . 27869 1 206 . 1 1 21 21 HIS C C 13 177.725 0.000 . 1 . . . . . 21 HIS C . 27869 1 207 . 1 1 21 21 HIS CA C 13 46.814 0.011 . 1 . . . . . 21 HIS CA . 27869 1 208 . 1 1 21 21 HIS N N 15 117.397 0.024 . 1 . . . . . 21 HIS N . 27869 1 209 . 1 1 22 22 GLY H H 1 10.391 0.003 . 1 . . . . . 22 GLY HN . 27869 1 210 . 1 1 22 22 GLY HA2 H 1 5.860 0.000 . 2 . . . . . 22 GLY HA1 . 27869 1 211 . 1 1 22 22 GLY C C 13 175.575 0.006 . 1 . . . . . 22 GLY C . 27869 1 212 . 1 1 22 22 GLY CA C 13 46.184 0.027 . 1 . . . . . 22 GLY CA . 27869 1 213 . 1 1 22 22 GLY N N 15 120.820 0.036 . 1 . . . . . 22 GLY N . 27869 1 214 . 1 1 23 23 ALA H H 1 9.255 0.003 . 1 . . . . . 23 ALA HN . 27869 1 215 . 1 1 23 23 ALA HA H 1 4.647 0.003 . 1 . . . . . 23 ALA HA . 27869 1 216 . 1 1 23 23 ALA HB1 H 1 1.857 0.000 . 1 . . . . . 23 ALA QB . 27869 1 217 . 1 1 23 23 ALA HB2 H 1 1.857 0.000 . 1 . . . . . 23 ALA QB . 27869 1 218 . 1 1 23 23 ALA HB3 H 1 1.857 0.000 . 1 . . . . . 23 ALA QB . 27869 1 219 . 1 1 23 23 ALA C C 13 178.485 0.017 . 1 . . . . . 23 ALA C . 27869 1 220 . 1 1 23 23 ALA CA C 13 55.112 0.054 . 1 . . . . . 23 ALA CA . 27869 1 221 . 1 1 23 23 ALA CB C 13 19.139 0.074 . 1 . . . . . 23 ALA CB . 27869 1 222 . 1 1 23 23 ALA N N 15 127.955 0.039 . 1 . . . . . 23 ALA N . 27869 1 223 . 1 1 24 24 ASP H H 1 8.516 0.004 . 1 . . . . . 24 ASP HN . 27869 1 224 . 1 1 24 24 ASP HA H 1 5.236 0.001 . 1 . . . . . 24 ASP HA . 27869 1 225 . 1 1 24 24 ASP HB2 H 1 2.680 0.000 . 2 . . . . . 24 ASP HB2 . 27869 1 226 . 1 1 24 24 ASP HB3 H 1 3.052 0.000 . 2 . . . . . 24 ASP HB3 . 27869 1 227 . 1 1 24 24 ASP C C 13 174.315 0.030 . 1 . . . . . 24 ASP C . 27869 1 228 . 1 1 24 24 ASP CA C 13 54.158 0.038 . 1 . . . . . 24 ASP CA . 27869 1 229 . 1 1 24 24 ASP CB C 13 41.833 0.019 . 1 . . . . . 24 ASP CB . 27869 1 230 . 1 1 24 24 ASP N N 15 115.525 0.026 . 1 . . . . . 24 ASP N . 27869 1 231 . 1 1 25 25 ALA H H 1 7.792 0.003 . 1 . . . . . 25 ALA HN . 27869 1 232 . 1 1 25 25 ALA HA H 1 4.962 0.003 . 1 . . . . . 25 ALA HA . 27869 1 233 . 1 1 25 25 ALA HB1 H 1 2.611 0.001 . 1 . . . . . 25 ALA QB . 27869 1 234 . 1 1 25 25 ALA HB2 H 1 2.611 0.001 . 1 . . . . . 25 ALA QB . 27869 1 235 . 1 1 25 25 ALA HB3 H 1 2.611 0.001 . 1 . . . . . 25 ALA QB . 27869 1 236 . 1 1 25 25 ALA C C 13 177.324 0.018 . 1 . . . . . 25 ALA C . 27869 1 237 . 1 1 25 25 ALA CA C 13 51.417 0.070 . 1 . . . . . 25 ALA CA . 27869 1 238 . 1 1 25 25 ALA CB C 13 20.526 0.136 . 1 . . . . . 25 ALA CB . 27869 1 239 . 1 1 25 25 ALA N N 15 121.985 0.031 . 1 . . . . . 25 ALA N . 27869 1 240 . 1 1 26 26 ALA H H 1 8.623 0.042 . 1 . . . . . 26 ALA HN . 27869 1 241 . 1 1 26 26 ALA HA H 1 2.960 0.005 . 1 . . . . . 26 ALA HA . 27869 1 242 . 1 1 26 26 ALA HB1 H 1 0.601 0.001 . 1 . . . . . 26 ALA QB . 27869 1 243 . 1 1 26 26 ALA HB2 H 1 0.601 0.001 . 1 . . . . . 26 ALA QB . 27869 1 244 . 1 1 26 26 ALA HB3 H 1 0.601 0.001 . 1 . . . . . 26 ALA QB . 27869 1 245 . 1 1 26 26 ALA CA C 13 50.358 0.041 . 1 . . . . . 26 ALA CA . 27869 1 246 . 1 1 26 26 ALA CB C 13 16.905 0.078 . 1 . . . . . 26 ALA CB . 27869 1 247 . 1 1 26 26 ALA N N 15 125.290 0.064 . 1 . . . . . 26 ALA N . 27869 1 248 . 1 1 27 27 PRO HA H 1 4.622 0.000 . 1 . . . . . 27 PRO HA . 27869 1 249 . 1 1 27 27 PRO HB2 H 1 2.429 0.003 . 2 . . . . . 27 PRO HB2 . 27869 1 250 . 1 1 27 27 PRO HB3 H 1 2.946 0.002 . 2 . . . . . 27 PRO HB3 . 27869 1 251 . 1 1 27 27 PRO HG2 H 1 2.299 0.000 . 2 . . . . . 27 PRO HG2 . 27869 1 252 . 1 1 27 27 PRO HG3 H 1 2.638 0.001 . 2 . . . . . 27 PRO HG3 . 27869 1 253 . 1 1 27 27 PRO HD2 H 1 3.723 0.000 . 2 . . . . . 27 PRO HD2 . 27869 1 254 . 1 1 27 27 PRO C C 13 175.915 0.005 . 1 . . . . . 27 PRO C . 27869 1 255 . 1 1 27 27 PRO CA C 13 65.532 0.058 . 1 . . . . . 27 PRO CA . 27869 1 256 . 1 1 27 27 PRO CB C 13 32.918 0.061 . 1 . . . . . 27 PRO CB . 27869 1 257 . 1 1 27 27 PRO CG C 13 27.835 0.096 . 1 . . . . . 27 PRO CG . 27869 1 258 . 1 1 27 27 PRO CD C 13 50.833 0.042 . 1 . . . . . 27 PRO CD . 27869 1 259 . 1 1 28 28 GLU H H 1 6.992 0.001 . 1 . . . . . 28 GLU HN . 27869 1 260 . 1 1 28 28 GLU HA H 1 5.487 0.000 . 1 . . . . . 28 GLU HA . 27869 1 261 . 1 1 28 28 GLU HB2 H 1 0.974 0.001 . 2 . . . . . 28 GLU HB2 . 27869 1 262 . 1 1 28 28 GLU HB3 H 1 1.018 0.001 . 2 . . . . . 28 GLU HB3 . 27869 1 263 . 1 1 28 28 GLU C C 13 176.824 0.015 . 1 . . . . . 28 GLU C . 27869 1 264 . 1 1 28 28 GLU CA C 13 52.727 0.031 . 1 . . . . . 28 GLU CA . 27869 1 265 . 1 1 28 28 GLU CB C 13 35.618 0.006 . 1 . . . . . 28 GLU CB . 27869 1 266 . 1 1 28 28 GLU CG C 13 36.638 0.021 . 1 . . . . . 28 GLU CG . 27869 1 267 . 1 1 28 28 GLU N N 15 108.147 0.039 . 1 . . . . . 28 GLU N . 27869 1 268 . 1 1 29 29 TYR H H 1 9.675 0.003 . 1 . . . . . 29 TYR HN . 27869 1 269 . 1 1 29 29 TYR HA H 1 4.075 0.000 . 1 . . . . . 29 TYR HA . 27869 1 270 . 1 1 29 29 TYR HB2 H 1 2.512 0.002 . 2 . . . . . 29 TYR HB2 . 27869 1 271 . 1 1 29 29 TYR C C 13 177.764 0.000 . 1 . . . . . 29 TYR C . 27869 1 272 . 1 1 29 29 TYR CA C 13 62.702 0.013 . 1 . . . . . 29 TYR CA . 27869 1 273 . 1 1 29 29 TYR CB C 13 38.988 0.025 . 1 . . . . . 29 TYR CB . 27869 1 274 . 1 1 29 29 TYR N N 15 127.511 0.018 . 1 . . . . . 29 TYR N . 27869 1 275 . 1 1 30 30 HIS H H 1 8.933 0.004 . 1 . . . . . 30 HIS HN . 27869 1 276 . 1 1 30 30 HIS HA H 1 4.039 0.001 . 1 . . . . . 30 HIS HA . 27869 1 277 . 1 1 30 30 HIS HB2 H 1 2.573 0.002 . 2 . . . . . 30 HIS HB2 . 27869 1 278 . 1 1 30 30 HIS HB3 H 1 3.265 0.000 . 2 . . . . . 30 HIS HB3 . 27869 1 279 . 1 1 30 30 HIS C C 13 178.059 0.013 . 1 . . . . . 30 HIS C . 27869 1 280 . 1 1 30 30 HIS CA C 13 60.097 0.059 . 1 . . . . . 30 HIS CA . 27869 1 281 . 1 1 30 30 HIS CB C 13 31.260 0.046 . 1 . . . . . 30 HIS CB . 27869 1 282 . 1 1 30 30 HIS N N 15 114.733 0.025 . 1 . . . . . 30 HIS N . 27869 1 283 . 1 1 31 31 ALA H H 1 6.712 0.001 . 1 . . . . . 31 ALA HN . 27869 1 284 . 1 1 31 31 ALA HA H 1 4.640 0.002 . 1 . . . . . 31 ALA HA . 27869 1 285 . 1 1 31 31 ALA HB1 H 1 1.904 0.000 . 1 . . . . . 31 ALA QB . 27869 1 286 . 1 1 31 31 ALA HB2 H 1 1.904 0.000 . 1 . . . . . 31 ALA QB . 27869 1 287 . 1 1 31 31 ALA HB3 H 1 1.904 0.000 . 1 . . . . . 31 ALA QB . 27869 1 288 . 1 1 31 31 ALA C C 13 178.899 0.015 . 1 . . . . . 31 ALA C . 27869 1 289 . 1 1 31 31 ALA CA C 13 54.240 0.031 . 1 . . . . . 31 ALA CA . 27869 1 290 . 1 1 31 31 ALA CB C 13 18.336 0.049 . 1 . . . . . 31 ALA CB . 27869 1 291 . 1 1 31 31 ALA N N 15 121.000 0.010 . 1 . . . . . 31 ALA N . 27869 1 292 . 1 1 32 32 PHE H H 1 7.556 0.004 . 1 . . . . . 32 PHE HN . 27869 1 293 . 1 1 32 32 PHE HA H 1 3.987 0.002 . 1 . . . . . 32 PHE HA . 27869 1 294 . 1 1 32 32 PHE HB2 H 1 2.831 0.000 . 2 . . . . . 32 PHE HB2 . 27869 1 295 . 1 1 32 32 PHE HB3 H 1 3.398 0.000 . 2 . . . . . 32 PHE HB3 . 27869 1 296 . 1 1 32 32 PHE C C 13 175.813 0.031 . 1 . . . . . 32 PHE C . 27869 1 297 . 1 1 32 32 PHE CA C 13 60.939 0.095 . 1 . . . . . 32 PHE CA . 27869 1 298 . 1 1 32 32 PHE CB C 13 38.629 0.028 . 1 . . . . . 32 PHE CB . 27869 1 299 . 1 1 32 32 PHE N N 15 118.122 0.057 . 1 . . . . . 32 PHE N . 27869 1 300 . 1 1 33 33 LYS H H 1 7.903 0.003 . 1 . . . . . 33 LYS HN . 27869 1 301 . 1 1 33 33 LYS HA H 1 3.381 0.002 . 1 . . . . . 33 LYS HA . 27869 1 302 . 1 1 33 33 LYS HB2 H 1 1.603 0.001 . 2 . . . . . 33 LYS HB2 . 27869 1 303 . 1 1 33 33 LYS HB3 H 1 1.694 0.000 . 2 . . . . . 33 LYS HB3 . 27869 1 304 . 1 1 33 33 LYS HG2 H 1 1.028 0.002 . 2 . . . . . 33 LYS HG2 . 27869 1 305 . 1 1 33 33 LYS HD2 H 1 1.411 0.003 . 2 . . . . . 33 LYS HD2 . 27869 1 306 . 1 1 33 33 LYS HE2 H 1 2.704 0.000 . 2 . . . . . 33 LYS HE2 . 27869 1 307 . 1 1 33 33 LYS HE3 H 1 2.868 0.000 . 2 . . . . . 33 LYS HE3 . 27869 1 308 . 1 1 33 33 LYS C C 13 178.150 0.014 . 1 . . . . . 33 LYS C . 27869 1 309 . 1 1 33 33 LYS CA C 13 57.888 0.038 . 1 . . . . . 33 LYS CA . 27869 1 310 . 1 1 33 33 LYS CB C 13 31.511 0.072 . 1 . . . . . 33 LYS CB . 27869 1 311 . 1 1 33 33 LYS CG C 13 23.776 0.013 . 1 . . . . . 33 LYS CG . 27869 1 312 . 1 1 33 33 LYS CD C 13 27.958 0.069 . 1 . . . . . 33 LYS CD . 27869 1 313 . 1 1 33 33 LYS CE C 13 41.441 0.008 . 1 . . . . . 33 LYS CE . 27869 1 314 . 1 1 33 33 LYS N N 15 113.868 0.019 . 1 . . . . . 33 LYS N . 27869 1 315 . 1 1 34 34 ALA H H 1 7.412 0.003 . 1 . . . . . 34 ALA HN . 27869 1 316 . 1 1 34 34 ALA HA H 1 4.271 0.001 . 1 . . . . . 34 ALA HA . 27869 1 317 . 1 1 34 34 ALA HB1 H 1 1.692 0.000 . 1 . . . . . 34 ALA QB . 27869 1 318 . 1 1 34 34 ALA HB2 H 1 1.692 0.000 . 1 . . . . . 34 ALA QB . 27869 1 319 . 1 1 34 34 ALA HB3 H 1 1.692 0.000 . 1 . . . . . 34 ALA QB . 27869 1 320 . 1 1 34 34 ALA C C 13 178.299 0.044 . 1 . . . . . 34 ALA C . 27869 1 321 . 1 1 34 34 ALA CA C 13 53.867 0.027 . 1 . . . . . 34 ALA CA . 27869 1 322 . 1 1 34 34 ALA CB C 13 19.281 0.050 . 1 . . . . . 34 ALA CB . 27869 1 323 . 1 1 34 34 ALA N N 15 117.953 0.035 . 1 . . . . . 34 ALA N . 27869 1 324 . 1 1 35 35 GLU H H 1 7.189 0.005 . 1 . . . . . 35 GLU HN . 27869 1 325 . 1 1 35 35 GLU HA H 1 4.754 0.002 . 1 . . . . . 35 GLU HA . 27869 1 326 . 1 1 35 35 GLU HB2 H 1 2.041 0.003 . 2 . . . . . 35 GLU HB2 . 27869 1 327 . 1 1 35 35 GLU HB3 H 1 2.300 0.001 . 2 . . . . . 35 GLU HB3 . 27869 1 328 . 1 1 35 35 GLU HG2 H 1 2.380 0.002 . 2 . . . . . 35 GLU HG2 . 27869 1 329 . 1 1 35 35 GLU HG3 H 1 2.335 0.036 . 2 . . . . . 35 GLU HG3 . 27869 1 330 . 1 1 35 35 GLU C C 13 175.706 0.016 . 1 . . . . . 35 GLU C . 27869 1 331 . 1 1 35 35 GLU CA C 13 53.873 0.067 . 1 . . . . . 35 GLU CA . 27869 1 332 . 1 1 35 35 GLU CB C 13 30.767 0.024 . 1 . . . . . 35 GLU CB . 27869 1 333 . 1 1 35 35 GLU CG C 13 36.504 0.055 . 1 . . . . . 35 GLU CG . 27869 1 334 . 1 1 35 35 GLU N N 15 117.226 0.045 . 1 . . . . . 35 GLU N . 27869 1 335 . 1 1 36 36 LYS H H 1 7.159 0.003 . 1 . . . . . 36 LYS HN . 27869 1 336 . 1 1 36 36 LYS HA H 1 3.134 0.001 . 1 . . . . . 36 LYS HA . 27869 1 337 . 1 1 36 36 LYS HB2 H 1 1.172 0.001 . 2 . . . . . 36 LYS HB2 . 27869 1 338 . 1 1 36 36 LYS HG2 H 1 0.803 0.002 . 2 . . . . . 36 LYS HG2 . 27869 1 339 . 1 1 36 36 LYS HG3 H 1 0.910 0.003 . 2 . . . . . 36 LYS HG3 . 27869 1 340 . 1 1 36 36 LYS HD2 H 1 1.368 0.002 . 2 . . . . . 36 LYS HD2 . 27869 1 341 . 1 1 36 36 LYS HE2 H 1 2.740 0.002 . 2 . . . . . 36 LYS HE2 . 27869 1 342 . 1 1 36 36 LYS C C 13 177.656 0.038 . 1 . . . . . 36 LYS C . 27869 1 343 . 1 1 36 36 LYS CA C 13 60.599 0.024 . 1 . . . . . 36 LYS CA . 27869 1 344 . 1 1 36 36 LYS CB C 13 32.316 0.055 . 1 . . . . . 36 LYS CB . 27869 1 345 . 1 1 36 36 LYS CG C 13 23.805 0.032 . 1 . . . . . 36 LYS CG . 27869 1 346 . 1 1 36 36 LYS CD C 13 29.375 0.082 . 1 . . . . . 36 LYS CD . 27869 1 347 . 1 1 36 36 LYS CE C 13 41.481 0.026 . 1 . . . . . 36 LYS CE . 27869 1 348 . 1 1 36 36 LYS N N 15 122.320 0.044 . 1 . . . . . 36 LYS N . 27869 1 349 . 1 1 37 37 GLU H H 1 8.619 0.004 . 1 . . . . . 37 GLU H . 27869 1 350 . 1 1 37 37 GLU HA H 1 3.700 0.001 . 1 . . . . . 37 GLU HA . 27869 1 351 . 1 1 37 37 GLU HB2 H 1 1.862 0.002 . 2 . . . . . 37 GLU HB2 . 27869 1 352 . 1 1 37 37 GLU HG2 H 1 2.181 0.002 . 2 . . . . . 37 GLU HG2 . 27869 1 353 . 1 1 37 37 GLU C C 13 178.820 0.002 . 1 . . . . . 37 GLU C . 27869 1 354 . 1 1 37 37 GLU CA C 13 59.745 0.024 . 1 . . . . . 37 GLU CA . 27869 1 355 . 1 1 37 37 GLU CB C 13 28.096 0.076 . 1 . . . . . 37 GLU CB . 27869 1 356 . 1 1 37 37 GLU CG C 13 36.463 0.030 . 1 . . . . . 37 GLU CG . 27869 1 357 . 1 1 37 37 GLU N N 15 115.583 0.042 . 1 . . . . . 37 GLU N . 27869 1 358 . 1 1 38 38 LYS H H 1 7.433 0.002 . 1 . . . . . 38 LYS HN . 27869 1 359 . 1 1 38 38 LYS HA H 1 3.787 0.002 . 1 . . . . . 38 LYS HA . 27869 1 360 . 1 1 38 38 LYS HB2 H 1 1.427 0.002 . 2 . . . . . 38 LYS HB2 . 27869 1 361 . 1 1 38 38 LYS HB3 H 1 1.586 0.002 . 2 . . . . . 38 LYS HB3 . 27869 1 362 . 1 1 38 38 LYS HG2 H 1 0.484 0.000 . 2 . . . . . 38 LYS HG2 . 27869 1 363 . 1 1 38 38 LYS HG3 H 1 0.984 0.003 . 2 . . . . . 38 LYS HG3 . 27869 1 364 . 1 1 38 38 LYS HD2 H 1 1.176 0.003 . 2 . . . . . 38 LYS HD2 . 27869 1 365 . 1 1 38 38 LYS HD3 H 1 1.272 0.002 . 2 . . . . . 38 LYS HD3 . 27869 1 366 . 1 1 38 38 LYS HE2 H 1 2.454 0.001 . 2 . . . . . 38 LYS HE2 . 27869 1 367 . 1 1 38 38 LYS C C 13 177.930 0.004 . 1 . . . . . 38 LYS C . 27869 1 368 . 1 1 38 38 LYS CA C 13 58.508 0.035 . 1 . . . . . 38 LYS CA . 27869 1 369 . 1 1 38 38 LYS CB C 13 31.650 0.053 . 1 . . . . . 38 LYS CB . 27869 1 370 . 1 1 38 38 LYS CG C 13 23.876 0.048 . 1 . . . . . 38 LYS CG . 27869 1 371 . 1 1 38 38 LYS CD C 13 29.066 0.084 . 1 . . . . . 38 LYS CD . 27869 1 372 . 1 1 38 38 LYS CE C 13 41.581 0.086 . 1 . . . . . 38 LYS CE . 27869 1 373 . 1 1 38 38 LYS N N 15 119.702 0.027 . 1 . . . . . 38 LYS N . 27869 1 374 . 1 1 39 39 TRP H H 1 6.921 0.002 . 1 . . . . . 39 TRP HN . 27869 1 375 . 1 1 39 39 TRP HA H 1 4.343 0.000 . 1 . . . . . 39 TRP HA . 27869 1 376 . 1 1 39 39 TRP HB2 H 1 2.983 0.000 . 2 . . . . . 39 TRP HB2 . 27869 1 377 . 1 1 39 39 TRP C C 13 179.013 0.000 . 1 . . . . . 39 TRP C . 27869 1 378 . 1 1 39 39 TRP CA C 13 58.963 0.058 . 1 . . . . . 39 TRP CA . 27869 1 379 . 1 1 39 39 TRP CB C 13 29.382 0.008 . 1 . . . . . 39 TRP CB . 27869 1 380 . 1 1 39 39 TRP N N 15 120.007 0.014 . 1 . . . . . 39 TRP N . 27869 1 381 . 1 1 40 40 LEU H H 1 8.853 0.002 . 1 . . . . . 40 LEU HN . 27869 1 382 . 1 1 40 40 LEU HA H 1 3.604 0.001 . 1 . . . . . 40 LEU HA . 27869 1 383 . 1 1 40 40 LEU HB2 H 1 1.000 0.006 . 2 . . . . . 40 LEU HB2 . 27869 1 384 . 1 1 40 40 LEU HB3 H 1 1.515 0.003 . 2 . . . . . 40 LEU HB3 . 27869 1 385 . 1 1 40 40 LEU HG H 1 0.407 0.006 . 1 . . . . . 40 LEU HG . 27869 1 386 . 1 1 40 40 LEU HD11 H 1 0.051 0.002 . 1 . . . . . 40 LEU QD1 . 27869 1 387 . 1 1 40 40 LEU HD12 H 1 0.051 0.002 . 1 . . . . . 40 LEU QD1 . 27869 1 388 . 1 1 40 40 LEU HD13 H 1 0.051 0.002 . 1 . . . . . 40 LEU QD1 . 27869 1 389 . 1 1 40 40 LEU HD21 H 1 0.048 0.001 . 1 . . . . . 40 LEU QD2 . 27869 1 390 . 1 1 40 40 LEU HD22 H 1 0.048 0.001 . 1 . . . . . 40 LEU QD2 . 27869 1 391 . 1 1 40 40 LEU HD23 H 1 0.048 0.001 . 1 . . . . . 40 LEU QD2 . 27869 1 392 . 1 1 40 40 LEU C C 13 181.200 0.000 . 1 . . . . . 40 LEU C . 27869 1 393 . 1 1 40 40 LEU CA C 13 57.402 0.036 . 1 . . . . . 40 LEU CA . 27869 1 394 . 1 1 40 40 LEU CB C 13 40.953 0.058 . 1 . . . . . 40 LEU CB . 27869 1 395 . 1 1 40 40 LEU CG C 13 25.237 0.020 . 1 . . . . . 40 LEU CG . 27869 1 396 . 1 1 40 40 LEU CD1 C 13 21.676 0.044 . 2 . . . . . 40 LEU CD1 . 27869 1 397 . 1 1 40 40 LEU CD2 C 13 21.675 0.038 . 2 . . . . . 40 LEU CD2 . 27869 1 398 . 1 1 40 40 LEU N N 15 119.319 0.027 . 1 . . . . . 40 LEU N . 27869 1 399 . 1 1 41 41 ALA H H 1 7.622 0.004 . 1 . . . . . 41 ALA HN . 27869 1 400 . 1 1 41 41 ALA HA H 1 3.995 0.001 . 1 . . . . . 41 ALA HA . 27869 1 401 . 1 1 41 41 ALA HB1 H 1 1.373 0.002 . 1 . . . . . 41 ALA QB . 27869 1 402 . 1 1 41 41 ALA HB2 H 1 1.373 0.002 . 1 . . . . . 41 ALA QB . 27869 1 403 . 1 1 41 41 ALA HB3 H 1 1.373 0.002 . 1 . . . . . 41 ALA QB . 27869 1 404 . 1 1 41 41 ALA C C 13 178.627 0.007 . 1 . . . . . 41 ALA C . 27869 1 405 . 1 1 41 41 ALA CA C 13 54.476 0.026 . 1 . . . . . 41 ALA CA . 27869 1 406 . 1 1 41 41 ALA CB C 13 17.647 0.053 . 1 . . . . . 41 ALA CB . 27869 1 407 . 1 1 41 41 ALA N N 15 121.709 0.018 . 1 . . . . . 41 ALA N . 27869 1 408 . 1 1 42 42 LYS H H 1 7.080 0.004 . 1 . . . . . 42 LYS HN . 27869 1 409 . 1 1 42 42 LYS HA H 1 4.387 0.001 . 1 . . . . . 42 LYS HA . 27869 1 410 . 1 1 42 42 LYS HB2 H 1 1.841 0.000 . 2 . . . . . 42 LYS HB2 . 27869 1 411 . 1 1 42 42 LYS HB3 H 1 2.105 0.002 . 2 . . . . . 42 LYS HB3 . 27869 1 412 . 1 1 42 42 LYS HG2 H 1 1.468 0.003 . 2 . . . . . 42 LYS HG2 . 27869 1 413 . 1 1 42 42 LYS HD2 H 1 1.623 0.002 . 2 . . . . . 42 LYS HD2 . 27869 1 414 . 1 1 42 42 LYS HD3 H 1 1.689 0.000 . 2 . . . . . 42 LYS HD3 . 27869 1 415 . 1 1 42 42 LYS HE2 H 1 2.861 0.002 . 2 . . . . . 42 LYS HE2 . 27869 1 416 . 1 1 42 42 LYS HE3 H 1 2.911 0.001 . 2 . . . . . 42 LYS HE3 . 27869 1 417 . 1 1 42 42 LYS C C 13 176.129 0.011 . 1 . . . . . 42 LYS C . 27869 1 418 . 1 1 42 42 LYS CA C 13 54.891 0.068 . 1 . . . . . 42 LYS CA . 27869 1 419 . 1 1 42 42 LYS CB C 13 32.818 0.034 . 1 . . . . . 42 LYS CB . 27869 1 420 . 1 1 42 42 LYS CG C 13 24.396 0.038 . 1 . . . . . 42 LYS CG . 27869 1 421 . 1 1 42 42 LYS CD C 13 29.228 0.050 . 1 . . . . . 42 LYS CD . 27869 1 422 . 1 1 42 42 LYS CE C 13 41.859 0.038 . 1 . . . . . 42 LYS CE . 27869 1 423 . 1 1 42 42 LYS N N 15 114.683 0.021 . 1 . . . . . 42 LYS N . 27869 1 424 . 1 1 43 43 GLY H H 1 7.759 0.002 . 1 . . . . . 43 GLY HN . 27869 1 425 . 1 1 43 43 GLY HA2 H 1 3.456 0.000 . 2 . . . . . 43 GLY HA1 . 27869 1 426 . 1 1 43 43 GLY HA3 H 1 2.923 0.000 . 2 . . . . . 43 GLY HA2 . 27869 1 427 . 1 1 43 43 GLY C C 13 173.014 0.028 . 1 . . . . . 43 GLY C . 27869 1 428 . 1 1 43 43 GLY CA C 13 44.964 0.019 . 1 . . . . . 43 GLY CA . 27869 1 429 . 1 1 43 43 GLY N N 15 109.190 0.018 . 1 . . . . . 43 GLY N . 27869 1 430 . 1 1 44 44 GLN H H 1 7.288 0.004 . 1 . . . . . 44 GLN HN . 27869 1 431 . 1 1 44 44 GLN HA H 1 3.518 0.000 . 1 . . . . . 44 GLN HA . 27869 1 432 . 1 1 44 44 GLN HB2 H 1 2.092 0.000 . 2 . . . . . 44 GLN HB2 . 27869 1 433 . 1 1 44 44 GLN HB3 H 1 2.673 0.005 . 2 . . . . . 44 GLN HB3 . 27869 1 434 . 1 1 44 44 GLN C C 13 173.354 0.011 . 1 . . . . . 44 GLN C . 27869 1 435 . 1 1 44 44 GLN CA C 13 53.625 0.022 . 1 . . . . . 44 GLN CA . 27869 1 436 . 1 1 44 44 GLN CB C 13 32.319 0.011 . 1 . . . . . 44 GLN CB . 27869 1 437 . 1 1 44 44 GLN N N 15 116.274 0.027 . 1 . . . . . 44 GLN N . 27869 1 438 . 1 1 45 45 GLY H H 1 8.155 0.001 . 1 . . . . . 45 GLY HN . 27869 1 439 . 1 1 45 45 GLY HA2 H 1 3.874 0.000 . 2 . . . . . 45 GLY HA1 . 27869 1 440 . 1 1 45 45 GLY CA C 13 44.706 0.047 . 1 . . . . . 45 GLY CA . 27869 1 441 . 1 1 45 45 GLY N N 15 103.691 0.013 . 1 . . . . . 45 GLY N . 27869 1 442 . 1 1 46 46 MET H H 1 11.805 0.000 . 1 . . . . . 46 MET HN . 27869 1 443 . 1 1 46 46 MET HA H 1 6.322 0.005 . 1 . . . . . 46 MET HA . 27869 1 444 . 1 1 46 46 MET HB2 H 1 2.561 0.002 . 2 . . . . . 46 MET HB2 . 27869 1 445 . 1 1 46 46 MET HB3 H 1 2.801 0.004 . 2 . . . . . 46 MET HB3 . 27869 1 446 . 1 1 46 46 MET HG2 H 1 4.014 0.000 . 2 . . . . . 46 MET HG2 . 27869 1 447 . 1 1 46 46 MET HG3 H 1 4.471 0.002 . 2 . . . . . 46 MET HG3 . 27869 1 448 . 1 1 46 46 MET C C 13 178.045 0.000 . 1 . . . . . 46 MET C . 27869 1 449 . 1 1 46 46 MET CA C 13 56.879 0.048 . 1 . . . . . 46 MET CA . 27869 1 450 . 1 1 46 46 MET CB C 13 30.730 0.017 . 1 . . . . . 46 MET CB . 27869 1 451 . 1 1 46 46 MET CG C 13 34.610 0.032 . 1 . . . . . 46 MET CG . 27869 1 452 . 1 1 46 46 MET N N 15 122.758 0.000 . 1 . . . . . 46 MET N . 27869 1 453 . 1 1 47 47 ARG H H 1 10.384 0.004 . 1 . . . . . 47 ARG HN . 27869 1 454 . 1 1 47 47 ARG HA H 1 5.591 0.002 . 1 . . . . . 47 ARG HA . 27869 1 455 . 1 1 47 47 ARG HB2 H 1 2.427 0.002 . 2 . . . . . 47 ARG HB2 . 27869 1 456 . 1 1 47 47 ARG HB3 H 1 2.890 0.005 . 2 . . . . . 47 ARG HB3 . 27869 1 457 . 1 1 47 47 ARG HG2 H 1 2.022 0.002 . 2 . . . . . 47 ARG HG2 . 27869 1 458 . 1 1 47 47 ARG HG3 H 1 2.316 0.009 . 2 . . . . . 47 ARG HG3 . 27869 1 459 . 1 1 47 47 ARG HD2 H 1 2.747 0.003 . 2 . . . . . 47 ARG HD2 . 27869 1 460 . 1 1 47 47 ARG HD3 H 1 3.507 0.002 . 2 . . . . . 47 ARG HD3 . 27869 1 461 . 1 1 47 47 ARG C C 13 177.899 0.026 . 1 . . . . . 47 ARG C . 27869 1 462 . 1 1 47 47 ARG CA C 13 60.458 0.075 . 1 . . . . . 47 ARG CA . 27869 1 463 . 1 1 47 47 ARG CB C 13 31.161 0.103 . 1 . . . . . 47 ARG CB . 27869 1 464 . 1 1 47 47 ARG CG C 13 28.181 0.061 . 1 . . . . . 47 ARG CG . 27869 1 465 . 1 1 47 47 ARG CD C 13 44.218 0.056 . 1 . . . . . 47 ARG CD . 27869 1 466 . 1 1 47 47 ARG N N 15 127.403 0.067 . 1 . . . . . 47 ARG N . 27869 1 467 . 1 1 48 48 MET H H 1 11.248 0.005 . 1 . . . . . 48 MET HN . 27869 1 468 . 1 1 48 48 MET HA H 1 5.737 0.002 . 1 . . . . . 48 MET HA . 27869 1 469 . 1 1 48 48 MET HB2 H 1 3.787 0.000 . 2 . . . . . 48 MET HB2 . 27869 1 470 . 1 1 48 48 MET HB3 H 1 4.280 0.003 . 2 . . . . . 48 MET HB3 . 27869 1 471 . 1 1 48 48 MET HG2 H 1 4.067 0.002 . 2 . . . . . 48 MET HG2 . 27869 1 472 . 1 1 48 48 MET HG3 H 1 5.341 0.004 . 2 . . . . . 48 MET HG3 . 27869 1 473 . 1 1 48 48 MET C C 13 174.622 0.000 . 1 . . . . . 48 MET C . 27869 1 474 . 1 1 48 48 MET CA C 13 56.956 0.066 . 1 . . . . . 48 MET CA . 27869 1 475 . 1 1 48 48 MET CB C 13 39.804 0.046 . 1 . . . . . 48 MET CB . 27869 1 476 . 1 1 48 48 MET CG C 13 37.197 0.067 . 1 . . . . . 48 MET CG . 27869 1 477 . 1 1 48 48 MET N N 15 125.116 0.026 . 1 . . . . . 48 MET N . 27869 1 478 . 1 1 49 49 ASP H H 1 9.110 0.004 . 1 . . . . . 49 ASP HN . 27869 1 479 . 1 1 49 49 ASP HA H 1 4.556 0.001 . 1 . . . . . 49 ASP HA . 27869 1 480 . 1 1 49 49 ASP HB2 H 1 3.738 0.000 . 2 . . . . . 49 ASP HB2 . 27869 1 481 . 1 1 49 49 ASP HB3 H 1 3.912 0.000 . 2 . . . . . 49 ASP HB3 . 27869 1 482 . 1 1 49 49 ASP C C 13 175.558 0.005 . 1 . . . . . 49 ASP C . 27869 1 483 . 1 1 49 49 ASP CA C 13 55.813 0.065 . 1 . . . . . 49 ASP CA . 27869 1 484 . 1 1 49 49 ASP CB C 13 41.229 0.034 . 1 . . . . . 49 ASP CB . 27869 1 485 . 1 1 49 49 ASP N N 15 120.585 0.044 . 1 . . . . . 49 ASP N . 27869 1 486 . 1 1 50 50 THR H H 1 7.830 0.002 . 1 . . . . . 50 THR HN . 27869 1 487 . 1 1 50 50 THR HA H 1 5.156 0.001 . 1 . . . . . 50 THR HA . 27869 1 488 . 1 1 50 50 THR HB H 1 5.322 0.004 . 1 . . . . . 50 THR HB . 27869 1 489 . 1 1 50 50 THR C C 13 173.861 0.022 . 1 . . . . . 50 THR C . 27869 1 490 . 1 1 50 50 THR CA C 13 60.323 0.032 . 1 . . . . . 50 THR CA . 27869 1 491 . 1 1 50 50 THR CB C 13 72.829 0.059 . 1 . . . . . 50 THR CB . 27869 1 492 . 1 1 50 50 THR N N 15 108.941 0.037 . 1 . . . . . 50 THR N . 27869 1 493 . 1 1 51 51 TYR H H 1 9.049 0.004 . 1 . . . . . 51 TYR HN . 27869 1 494 . 1 1 51 51 TYR HA H 1 3.607 0.001 . 1 . . . . . 51 TYR HA . 27869 1 495 . 1 1 51 51 TYR HB2 H 1 2.777 0.000 . 2 . . . . . 51 TYR HB2 . 27869 1 496 . 1 1 51 51 TYR HB3 H 1 2.860 0.001 . 2 . . . . . 51 TYR HB3 . 27869 1 497 . 1 1 51 51 TYR C C 13 176.397 0.016 . 1 . . . . . 51 TYR C . 27869 1 498 . 1 1 51 51 TYR CA C 13 62.082 0.042 . 1 . . . . . 51 TYR CA . 27869 1 499 . 1 1 51 51 TYR CB C 13 38.406 0.004 . 1 . . . . . 51 TYR CB . 27869 1 500 . 1 1 51 51 TYR N N 15 122.046 0.020 . 1 . . . . . 51 TYR N . 27869 1 501 . 1 1 52 52 SER H H 1 7.804 0.005 . 1 . . . . . 52 SER HN . 27869 1 502 . 1 1 52 52 SER HA H 1 4.120 0.001 . 1 . . . . . 52 SER HA . 27869 1 503 . 1 1 52 52 SER HB2 H 1 2.443 0.001 . 2 . . . . . 52 SER HB2 . 27869 1 504 . 1 1 52 52 SER HB3 H 1 3.059 0.000 . 2 . . . . . 52 SER HB3 . 27869 1 505 . 1 1 52 52 SER C C 13 175.288 0.008 . 1 . . . . . 52 SER C . 27869 1 506 . 1 1 52 52 SER CA C 13 64.343 0.030 . 1 . . . . . 52 SER CA . 27869 1 507 . 1 1 52 52 SER CB C 13 61.500 0.019 . 1 . . . . . 52 SER CB . 27869 1 508 . 1 1 52 52 SER N N 15 112.772 0.031 . 1 . . . . . 52 SER N . 27869 1 509 . 1 1 53 53 HIS H H 1 8.996 0.004 . 1 . . . . . 53 HIS HN . 27869 1 510 . 1 1 53 53 HIS HA H 1 4.472 0.000 . 1 . . . . . 53 HIS HA . 27869 1 511 . 1 1 53 53 HIS HB2 H 1 3.257 0.005 . 2 . . . . . 53 HIS HB2 . 27869 1 512 . 1 1 53 53 HIS C C 13 177.808 0.012 . 1 . . . . . 53 HIS C . 27869 1 513 . 1 1 53 53 HIS CA C 13 62.309 0.016 . 1 . . . . . 53 HIS CA . 27869 1 514 . 1 1 53 53 HIS CB C 13 31.044 0.115 . 1 . . . . . 53 HIS CB . 27869 1 515 . 1 1 53 53 HIS N N 15 117.820 0.023 . 1 . . . . . 53 HIS N . 27869 1 516 . 1 1 54 54 LEU H H 1 8.485 0.004 . 1 . . . . . 54 LEU HN . 27869 1 517 . 1 1 54 54 LEU HA H 1 3.794 0.002 . 1 . . . . . 54 LEU HA . 27869 1 518 . 1 1 54 54 LEU HB2 H 1 1.435 0.002 . 2 . . . . . 54 LEU HB2 . 27869 1 519 . 1 1 54 54 LEU C C 13 179.618 0.020 . 1 . . . . . 54 LEU C . 27869 1 520 . 1 1 54 54 LEU CA C 13 58.191 0.018 . 1 . . . . . 54 LEU CA . 27869 1 521 . 1 1 54 54 LEU CB C 13 31.869 0.005 . 1 . . . . . 54 LEU CB . 27869 1 522 . 1 1 54 54 LEU CG C 13 29.246 0.008 . 1 . . . . . 54 LEU CG . 27869 1 523 . 1 1 54 54 LEU N N 15 119.506 0.021 . 1 . . . . . 54 LEU N . 27869 1 524 . 1 1 55 55 ILE H H 1 8.562 0.003 . 1 . . . . . 55 ILE HN . 27869 1 525 . 1 1 55 55 ILE HA H 1 4.165 0.002 . 1 . . . . . 55 ILE HA . 27869 1 526 . 1 1 55 55 ILE HB H 1 2.305 0.001 . 1 . . . . . 55 ILE HB . 27869 1 527 . 1 1 55 55 ILE HG12 H 1 1.590 0.002 . 2 . . . . . 55 ILE HG12 . 27869 1 528 . 1 1 55 55 ILE HG13 H 1 1.653 0.003 . 2 . . . . . 55 ILE HG13 . 27869 1 529 . 1 1 55 55 ILE HG21 H 1 0.670 0.002 . 1 . . . . . 55 ILE QG2 . 27869 1 530 . 1 1 55 55 ILE HG22 H 1 0.670 0.002 . 1 . . . . . 55 ILE QG2 . 27869 1 531 . 1 1 55 55 ILE HG23 H 1 0.670 0.002 . 1 . . . . . 55 ILE QG2 . 27869 1 532 . 1 1 55 55 ILE HD11 H 1 0.629 0.002 . 1 . . . . . 55 ILE QD1 . 27869 1 533 . 1 1 55 55 ILE HD12 H 1 0.629 0.002 . 1 . . . . . 55 ILE QD1 . 27869 1 534 . 1 1 55 55 ILE HD13 H 1 0.629 0.002 . 1 . . . . . 55 ILE QD1 . 27869 1 535 . 1 1 55 55 ILE C C 13 177.495 0.005 . 1 . . . . . 55 ILE C . 27869 1 536 . 1 1 55 55 ILE CA C 13 65.719 0.083 . 1 . . . . . 55 ILE CA . 27869 1 537 . 1 1 55 55 ILE CB C 13 37.638 0.049 . 1 . . . . . 55 ILE CB . 27869 1 538 . 1 1 55 55 ILE CG1 C 13 24.013 0.023 . 1 . . . . . 55 ILE CG1 . 27869 1 539 . 1 1 55 55 ILE CG2 C 13 17.177 0.036 . 1 . . . . . 55 ILE CG2 . 27869 1 540 . 1 1 55 55 ILE CD1 C 13 13.655 0.052 . 1 . . . . . 55 ILE CD1 . 27869 1 541 . 1 1 55 55 ILE N N 15 110.419 0.022 . 1 . . . . . 55 ILE N . 27869 1 542 . 1 1 56 56 PHE H H 1 6.861 0.003 . 1 . . . . . 56 PHE HN . 27869 1 543 . 1 1 56 56 PHE HA H 1 4.411 0.000 . 1 . . . . . 56 PHE HA . 27869 1 544 . 1 1 56 56 PHE HB2 H 1 3.087 0.008 . 2 . . . . . 56 PHE HB2 . 27869 1 545 . 1 1 56 56 PHE HB3 H 1 3.238 0.000 . 2 . . . . . 56 PHE HB3 . 27869 1 546 . 1 1 56 56 PHE C C 13 172.346 0.010 . 1 . . . . . 56 PHE C . 27869 1 547 . 1 1 56 56 PHE CA C 13 58.711 0.049 . 1 . . . . . 56 PHE CA . 27869 1 548 . 1 1 56 56 PHE CB C 13 39.961 1.962 . 1 . . . . . 56 PHE CB . 27869 1 549 . 1 1 56 56 PHE N N 15 125.209 0.034 . 1 . . . . . 56 PHE N . 27869 1 550 . 1 1 57 57 TYR H H 1 7.258 0.005 . 1 . . . . . 57 TYR HN . 27869 1 551 . 1 1 57 57 TYR HA H 1 4.415 0.002 . 1 . . . . . 57 TYR HA . 27869 1 552 . 1 1 57 57 TYR HB2 H 1 2.586 0.004 . 2 . . . . . 57 TYR HB2 . 27869 1 553 . 1 1 57 57 TYR HB3 H 1 2.929 0.002 . 2 . . . . . 57 TYR HB3 . 27869 1 554 . 1 1 57 57 TYR C C 13 174.250 0.003 . 1 . . . . . 57 TYR C . 27869 1 555 . 1 1 57 57 TYR CA C 13 57.940 0.022 . 1 . . . . . 57 TYR CA . 27869 1 556 . 1 1 57 57 TYR CB C 13 37.538 0.044 . 1 . . . . . 57 TYR CB . 27869 1 557 . 1 1 57 57 TYR N N 15 111.492 0.022 . 1 . . . . . 57 TYR N . 27869 1 558 . 1 1 58 58 THR H H 1 7.647 0.002 . 1 . . . . . 58 THR HN . 27869 1 559 . 1 1 58 58 THR HA H 1 4.236 0.002 . 1 . . . . . 58 THR HA . 27869 1 560 . 1 1 58 58 THR HB H 1 3.614 0.001 . 1 . . . . . 58 THR HB . 27869 1 561 . 1 1 58 58 THR C C 13 173.421 0.018 . 1 . . . . . 58 THR C . 27869 1 562 . 1 1 58 58 THR CA C 13 59.208 0.039 . 1 . . . . . 58 THR CA . 27869 1 563 . 1 1 58 58 THR CB C 13 69.260 0.047 . 1 . . . . . 58 THR CB . 27869 1 564 . 1 1 58 58 THR N N 15 108.715 0.014 . 1 . . . . . 58 THR N . 27869 1 565 . 1 1 59 59 ALA H H 1 8.272 0.006 . 1 . . . . . 59 ALA HN . 27869 1 566 . 1 1 59 59 ALA HA H 1 3.689 0.001 . 1 . . . . . 59 ALA HA . 27869 1 567 . 1 1 59 59 ALA HB1 H 1 -0.569 0.002 . 1 . . . . . 59 ALA QB . 27869 1 568 . 1 1 59 59 ALA HB2 H 1 -0.569 0.002 . 1 . . . . . 59 ALA QB . 27869 1 569 . 1 1 59 59 ALA HB3 H 1 -0.569 0.002 . 1 . . . . . 59 ALA QB . 27869 1 570 . 1 1 59 59 ALA C C 13 175.820 0.026 . 1 . . . . . 59 ALA C . 27869 1 571 . 1 1 59 59 ALA CA C 13 53.800 0.044 . 1 . . . . . 59 ALA CA . 27869 1 572 . 1 1 59 59 ALA CB C 13 17.015 0.033 . 1 . . . . . 59 ALA CB . 27869 1 573 . 1 1 59 59 ALA N N 15 124.788 0.057 . 1 . . . . . 59 ALA N . 27869 1 574 . 1 1 60 60 TRP H H 1 6.055 0.002 . 1 . . . . . 60 TRP HN . 27869 1 575 . 1 1 60 60 TRP HA H 1 3.570 0.001 . 1 . . . . . 60 TRP HA . 27869 1 576 . 1 1 60 60 TRP HB2 H 1 2.895 0.000 . 2 . . . . . 60 TRP HB2 . 27869 1 577 . 1 1 60 60 TRP C C 13 170.867 0.000 . 1 . . . . . 60 TRP C . 27869 1 578 . 1 1 60 60 TRP CA C 13 54.776 0.018 . 1 . . . . . 60 TRP CA . 27869 1 579 . 1 1 60 60 TRP CB C 13 29.615 0.016 . 1 . . . . . 60 TRP CB . 27869 1 580 . 1 1 60 60 TRP N N 15 116.172 0.045 . 1 . . . . . 60 TRP N . 27869 1 581 . 1 1 61 61 PRO HA H 1 2.736 0.001 . 1 . . . . . 61 PRO HA . 27869 1 582 . 1 1 61 61 PRO HB2 H 1 0.456 0.005 . 2 . . . . . 61 PRO HB2 . 27869 1 583 . 1 1 61 61 PRO HB3 H 1 0.651 0.002 . 2 . . . . . 61 PRO HB3 . 27869 1 584 . 1 1 61 61 PRO HG2 H 1 -1.042 0.000 . 2 . . . . . 61 PRO HG2 . 27869 1 585 . 1 1 61 61 PRO HG3 H 1 0.300 0.000 . 2 . . . . . 61 PRO HG3 . 27869 1 586 . 1 1 61 61 PRO HD2 H 1 0.851 0.008 . 2 . . . . . 61 PRO HD2 . 27869 1 587 . 1 1 61 61 PRO HD3 H 1 2.583 0.007 . 2 . . . . . 61 PRO HD3 . 27869 1 588 . 1 1 61 61 PRO C C 13 178.186 0.000 . 1 . . . . . 61 PRO C . 27869 1 589 . 1 1 61 61 PRO CA C 13 61.936 0.065 . 1 . . . . . 61 PRO CA . 27869 1 590 . 1 1 61 61 PRO CB C 13 33.184 0.105 . 1 . . . . . 61 PRO CB . 27869 1 591 . 1 1 61 61 PRO CG C 13 24.307 0.081 . 1 . . . . . 61 PRO CG . 27869 1 592 . 1 1 61 61 PRO CD C 13 49.498 0.040 . 1 . . . . . 61 PRO CD . 27869 1 593 . 1 1 62 62 ASP H H 1 7.362 0.003 . 1 . . . . . 62 ASP HN . 27869 1 594 . 1 1 62 62 ASP HA H 1 4.546 0.000 . 1 . . . . . 62 ASP HA . 27869 1 595 . 1 1 62 62 ASP HB2 H 1 1.593 0.000 . 2 . . . . . 62 ASP HB2 . 27869 1 596 . 1 1 62 62 ASP HB3 H 1 2.432 0.006 . 2 . . . . . 62 ASP HB3 . 27869 1 597 . 1 1 62 62 ASP C C 13 173.423 0.000 . 1 . . . . . 62 ASP C . 27869 1 598 . 1 1 62 62 ASP CA C 13 49.331 0.039 . 1 . . . . . 62 ASP CA . 27869 1 599 . 1 1 62 62 ASP CB C 13 34.975 0.006 . 1 . . . . . 62 ASP CB . 27869 1 600 . 1 1 62 62 ASP N N 15 119.697 0.031 . 1 . . . . . 62 ASP N . 27869 1 601 . 1 1 63 63 THR H H 1 6.931 0.004 . 1 . . . . . 63 THR HN . 27869 1 602 . 1 1 63 63 THR HA H 1 3.301 0.003 . 1 . . . . . 63 THR HA . 27869 1 603 . 1 1 63 63 THR HB H 1 3.596 0.000 . 1 . . . . . 63 THR HB . 27869 1 604 . 1 1 63 63 THR C C 13 177.112 0.005 . 1 . . . . . 63 THR C . 27869 1 605 . 1 1 63 63 THR CA C 13 63.392 0.056 . 1 . . . . . 63 THR CA . 27869 1 606 . 1 1 63 63 THR CB C 13 69.777 0.082 . 1 . . . . . 63 THR CB . 27869 1 607 . 1 1 63 63 THR N N 15 112.672 0.022 . 1 . . . . . 63 THR N . 27869 1 608 . 1 1 64 64 GLY H H 1 9.352 0.003 . 1 . . . . . 64 GLY HN . 27869 1 609 . 1 1 64 64 GLY HA2 H 1 3.863 0.000 . 2 . . . . . 64 GLY HA1 . 27869 1 610 . 1 1 64 64 GLY C C 13 173.484 0.050 . 1 . . . . . 64 GLY C . 27869 1 611 . 1 1 64 64 GLY CA C 13 46.222 0.038 . 1 . . . . . 64 GLY CA . 27869 1 612 . 1 1 64 64 GLY N N 15 114.301 0.031 . 1 . . . . . 64 GLY N . 27869 1 613 . 1 1 65 65 ALA H H 1 7.551 0.001 . 1 . . . . . 65 ALA HN . 27869 1 614 . 1 1 65 65 ALA HA H 1 3.580 0.001 . 1 . . . . . 65 ALA HA . 27869 1 615 . 1 1 65 65 ALA HB1 H 1 1.344 0.002 . 1 . . . . . 65 ALA QB . 27869 1 616 . 1 1 65 65 ALA HB2 H 1 1.344 0.002 . 1 . . . . . 65 ALA QB . 27869 1 617 . 1 1 65 65 ALA HB3 H 1 1.344 0.002 . 1 . . . . . 65 ALA QB . 27869 1 618 . 1 1 65 65 ALA C C 13 179.105 0.020 . 1 . . . . . 65 ALA C . 27869 1 619 . 1 1 65 65 ALA CA C 13 55.869 0.057 . 1 . . . . . 65 ALA CA . 27869 1 620 . 1 1 65 65 ALA CB C 13 19.876 0.031 . 1 . . . . . 65 ALA CB . 27869 1 621 . 1 1 65 65 ALA N N 15 126.993 0.039 . 1 . . . . . 65 ALA N . 27869 1 622 . 1 1 66 66 LEU H H 1 9.117 0.006 . 1 . . . . . 66 LEU HN . 27869 1 623 . 1 1 66 66 LEU HA H 1 2.282 0.002 . 1 . . . . . 66 LEU HA . 27869 1 624 . 1 1 66 66 LEU HB2 H 1 0.672 0.001 . 2 . . . . . 66 LEU HB2 . 27869 1 625 . 1 1 66 66 LEU HB3 H 1 1.242 0.004 . 2 . . . . . 66 LEU HB3 . 27869 1 626 . 1 1 66 66 LEU HG H 1 0.527 0.003 . 1 . . . . . 66 LEU HG . 27869 1 627 . 1 1 66 66 LEU HD11 H 1 -0.575 0.000 . 1 . . . . . 66 LEU QD1 . 27869 1 628 . 1 1 66 66 LEU HD12 H 1 -0.575 0.000 . 1 . . . . . 66 LEU QD1 . 27869 1 629 . 1 1 66 66 LEU HD13 H 1 -0.575 0.000 . 1 . . . . . 66 LEU QD1 . 27869 1 630 . 1 1 66 66 LEU HD21 H 1 -0.577 0.001 . 1 . . . . . 66 LEU QD2 . 27869 1 631 . 1 1 66 66 LEU HD22 H 1 -0.577 0.001 . 1 . . . . . 66 LEU QD2 . 27869 1 632 . 1 1 66 66 LEU HD23 H 1 -0.577 0.001 . 1 . . . . . 66 LEU QD2 . 27869 1 633 . 1 1 66 66 LEU C C 13 175.714 0.021 . 1 . . . . . 66 LEU C . 27869 1 634 . 1 1 66 66 LEU CA C 13 57.251 0.036 . 1 . . . . . 66 LEU CA . 27869 1 635 . 1 1 66 66 LEU CB C 13 41.718 0.046 . 1 . . . . . 66 LEU CB . 27869 1 636 . 1 1 66 66 LEU CG C 13 25.684 0.026 . 1 . . . . . 66 LEU CG . 27869 1 637 . 1 1 66 66 LEU CD1 C 13 23.606 0.094 . 2 . . . . . 66 LEU CD1 . 27869 1 638 . 1 1 66 66 LEU CD2 C 13 23.608 0.100 . 2 . . . . . 66 LEU CD2 . 27869 1 639 . 1 1 66 66 LEU N N 15 115.900 0.017 . 1 . . . . . 66 LEU N . 27869 1 640 . 1 1 67 67 MET H H 1 6.350 0.004 . 1 . . . . . 67 MET HN . 27869 1 641 . 1 1 67 67 MET HA H 1 2.614 0.001 . 1 . . . . . 67 MET HA . 27869 1 642 . 1 1 67 67 MET HB2 H 1 0.071 0.003 . 2 . . . . . 67 MET HB2 . 27869 1 643 . 1 1 67 67 MET HB3 H 1 1.421 0.007 . 2 . . . . . 67 MET HB3 . 27869 1 644 . 1 1 67 67 MET HG2 H 1 1.298 0.002 . 2 . . . . . 67 MET HG2 . 27869 1 645 . 1 1 67 67 MET HG3 H 1 1.539 0.002 . 2 . . . . . 67 MET HG3 . 27869 1 646 . 1 1 67 67 MET C C 13 176.559 0.014 . 1 . . . . . 67 MET C . 27869 1 647 . 1 1 67 67 MET CA C 13 58.622 0.044 . 1 . . . . . 67 MET CA . 27869 1 648 . 1 1 67 67 MET CB C 13 32.255 0.057 . 1 . . . . . 67 MET CB . 27869 1 649 . 1 1 67 67 MET CG C 13 36.368 0.028 . 1 . . . . . 67 MET CG . 27869 1 650 . 1 1 67 67 MET N N 15 112.577 0.032 . 1 . . . . . 67 MET N . 27869 1 651 . 1 1 68 68 ARG H H 1 8.381 0.002 . 1 . . . . . 68 ARG HN . 27869 1 652 . 1 1 68 68 ARG HA H 1 3.853 0.004 . 1 . . . . . 68 ARG HA . 27869 1 653 . 1 1 68 68 ARG C C 13 180.840 0.015 . 1 . . . . . 68 ARG C . 27869 1 654 . 1 1 68 68 ARG CA C 13 59.842 0.062 . 1 . . . . . 68 ARG CA . 27869 1 655 . 1 1 68 68 ARG CB C 13 31.111 0.000 . 1 . . . . . 68 ARG CB . 27869 1 656 . 1 1 68 68 ARG CG C 13 28.730 0.000 . 1 . . . . . 68 ARG CG . 27869 1 657 . 1 1 68 68 ARG N N 15 115.719 0.029 . 1 . . . . . 68 ARG N . 27869 1 658 . 1 1 69 69 ARG H H 1 8.063 0.003 . 1 . . . . . 69 ARG HN . 27869 1 659 . 1 1 69 69 ARG C C 13 177.831 0.020 . 1 . . . . . 69 ARG C . 27869 1 660 . 1 1 69 69 ARG CA C 13 56.470 0.017 . 1 . . . . . 69 ARG CA . 27869 1 661 . 1 1 69 69 ARG CB C 13 30.232 0.000 . 1 . . . . . 69 ARG CB . 27869 1 662 . 1 1 69 69 ARG N N 15 110.545 0.038 . 1 . . . . . 69 ARG N . 27869 1 663 . 1 1 70 70 LEU H H 1 7.241 0.006 . 1 . . . . . 70 LEU HN . 27869 1 664 . 1 1 70 70 LEU HA H 1 4.550 0.003 . 1 . . . . . 70 LEU HA . 27869 1 665 . 1 1 70 70 LEU HB2 H 1 1.418 0.002 . 2 . . . . . 70 LEU HB2 . 27869 1 666 . 1 1 70 70 LEU HB3 H 1 1.714 0.002 . 2 . . . . . 70 LEU HB3 . 27869 1 667 . 1 1 70 70 LEU HG H 1 -0.977 0.001 . 1 . . . . . 70 LEU HG . 27869 1 668 . 1 1 70 70 LEU HD11 H 1 -0.894 0.002 . 1 . . . . . 70 LEU QD1 . 27869 1 669 . 1 1 70 70 LEU HD12 H 1 -0.894 0.002 . 1 . . . . . 70 LEU QD1 . 27869 1 670 . 1 1 70 70 LEU HD13 H 1 -0.894 0.002 . 1 . . . . . 70 LEU QD1 . 27869 1 671 . 1 1 70 70 LEU HD21 H 1 -0.893 0.000 . 1 . . . . . 70 LEU QD2 . 27869 1 672 . 1 1 70 70 LEU HD22 H 1 -0.893 0.000 . 1 . . . . . 70 LEU QD2 . 27869 1 673 . 1 1 70 70 LEU HD23 H 1 -0.893 0.000 . 1 . . . . . 70 LEU QD2 . 27869 1 674 . 1 1 70 70 LEU C C 13 174.186 0.000 . 1 . . . . . 70 LEU C . 27869 1 675 . 1 1 70 70 LEU CA C 13 54.005 0.076 . 1 . . . . . 70 LEU CA . 27869 1 676 . 1 1 70 70 LEU CB C 13 41.657 0.049 . 1 . . . . . 70 LEU CB . 27869 1 677 . 1 1 70 70 LEU CG C 13 24.262 0.098 . 1 . . . . . 70 LEU CG . 27869 1 678 . 1 1 70 70 LEU CD1 C 13 20.864 0.051 . 2 . . . . . 70 LEU CD1 . 27869 1 679 . 1 1 70 70 LEU CD2 C 13 20.875 0.049 . 2 . . . . . 70 LEU CD2 . 27869 1 680 . 1 1 70 70 LEU N N 15 115.096 0.046 . 1 . . . . . 70 LEU N . 27869 1 681 . 1 1 71 71 ASP H H 1 7.249 0.003 . 1 . . . . . 71 ASP HN . 27869 1 682 . 1 1 71 71 ASP HA H 1 4.515 0.001 . 1 . . . . . 71 ASP HA . 27869 1 683 . 1 1 71 71 ASP HB2 H 1 2.741 0.002 . 2 . . . . . 71 ASP HB2 . 27869 1 684 . 1 1 71 71 ASP HB3 H 1 3.665 0.001 . 2 . . . . . 71 ASP HB3 . 27869 1 685 . 1 1 71 71 ASP C C 13 175.423 0.025 . 1 . . . . . 71 ASP C . 27869 1 686 . 1 1 71 71 ASP CA C 13 58.343 0.039 . 1 . . . . . 71 ASP CA . 27869 1 687 . 1 1 71 71 ASP CB C 13 44.182 0.029 . 1 . . . . . 71 ASP CB . 27869 1 688 . 1 1 71 71 ASP N N 15 115.082 0.059 . 1 . . . . . 71 ASP N . 27869 1 689 . 1 1 72 72 ASP H H 1 7.111 0.003 . 1 . . . . . 72 ASP HN . 27869 1 690 . 1 1 72 72 ASP HA H 1 3.410 0.000 . 1 . . . . . 72 ASP HA . 27869 1 691 . 1 1 72 72 ASP HB2 H 1 2.224 0.002 . 2 . . . . . 72 ASP HB2 . 27869 1 692 . 1 1 72 72 ASP HB3 H 1 2.651 0.002 . 2 . . . . . 72 ASP HB3 . 27869 1 693 . 1 1 72 72 ASP C C 13 175.810 0.004 . 1 . . . . . 72 ASP C . 27869 1 694 . 1 1 72 72 ASP CA C 13 53.662 0.052 . 1 . . . . . 72 ASP CA . 27869 1 695 . 1 1 72 72 ASP CB C 13 40.338 0.050 . 1 . . . . . 72 ASP CB . 27869 1 696 . 1 1 72 72 ASP N N 15 118.569 0.031 . 1 . . . . . 72 ASP N . 27869 1 697 . 1 1 73 73 GLY H H 1 8.614 0.002 . 1 . . . . . 73 GLY HN . 27869 1 698 . 1 1 73 73 GLY HA2 H 1 4.202 0.000 . 2 . . . . . 73 GLY HA1 . 27869 1 699 . 1 1 73 73 GLY HA3 H 1 3.463 0.000 . 2 . . . . . 73 GLY HA2 . 27869 1 700 . 1 1 73 73 GLY C C 13 175.116 0.000 . 1 . . . . . 73 GLY C . 27869 1 701 . 1 1 73 73 GLY CA C 13 44.098 0.030 . 1 . . . . . 73 GLY CA . 27869 1 702 . 1 1 73 73 GLY N N 15 109.478 0.015 . 1 . . . . . 73 GLY N . 27869 1 703 . 1 1 74 74 LYS H H 1 8.077 0.003 . 1 . . . . . 74 LYS HN . 27869 1 704 . 1 1 74 74 LYS HA H 1 4.139 0.002 . 1 . . . . . 74 LYS HA . 27869 1 705 . 1 1 74 74 LYS HG2 H 1 1.395 0.001 . 2 . . . . . 74 LYS HG2 . 27869 1 706 . 1 1 74 74 LYS HG3 H 1 1.600 0.061 . 2 . . . . . 74 LYS HG3 . 27869 1 707 . 1 1 74 74 LYS HD2 H 1 1.736 0.002 . 2 . . . . . 74 LYS HD2 . 27869 1 708 . 1 1 74 74 LYS HE2 H 1 3.016 0.002 . 2 . . . . . 74 LYS HE2 . 27869 1 709 . 1 1 74 74 LYS C C 13 177.866 0.015 . 1 . . . . . 74 LYS C . 27869 1 710 . 1 1 74 74 LYS CA C 13 58.708 0.055 . 1 . . . . . 74 LYS CA . 27869 1 711 . 1 1 74 74 LYS CB C 13 32.368 0.104 . 1 . . . . . 74 LYS CB . 27869 1 712 . 1 1 74 74 LYS CG C 13 25.721 0.068 . 1 . . . . . 74 LYS CG . 27869 1 713 . 1 1 74 74 LYS CD C 13 28.673 0.020 . 1 . . . . . 74 LYS CD . 27869 1 714 . 1 1 74 74 LYS CE C 13 42.073 0.038 . 1 . . . . . 74 LYS CE . 27869 1 715 . 1 1 74 74 LYS N N 15 120.152 0.020 . 1 . . . . . 74 LYS N . 27869 1 716 . 1 1 75 75 ASN H H 1 9.205 0.003 . 1 . . . . . 75 ASN HN . 27869 1 717 . 1 1 75 75 ASN HA H 1 5.104 0.000 . 1 . . . . . 75 ASN HA . 27869 1 718 . 1 1 75 75 ASN HB2 H 1 2.892 0.000 . 2 . . . . . 75 ASN HB2 . 27869 1 719 . 1 1 75 75 ASN HB3 H 1 3.025 0.000 . 2 . . . . . 75 ASN HB3 . 27869 1 720 . 1 1 75 75 ASN C C 13 174.054 0.012 . 1 . . . . . 75 ASN C . 27869 1 721 . 1 1 75 75 ASN CA C 13 52.961 0.019 . 1 . . . . . 75 ASN CA . 27869 1 722 . 1 1 75 75 ASN CB C 13 40.908 0.051 . 1 . . . . . 75 ASN CB . 27869 1 723 . 1 1 75 75 ASN N N 15 114.183 0.025 . 1 . . . . . 75 ASN N . 27869 1 724 . 1 1 76 76 SER H H 1 7.350 0.003 . 1 . . . . . 76 SER HN . 27869 1 725 . 1 1 76 76 SER HA H 1 4.642 0.001 . 1 . . . . . 76 SER HA . 27869 1 726 . 1 1 76 76 SER HB2 H 1 4.121 0.000 . 2 . . . . . 76 SER HB2 . 27869 1 727 . 1 1 76 76 SER HB3 H 1 4.221 0.000 . 2 . . . . . 76 SER HB3 . 27869 1 728 . 1 1 76 76 SER C C 13 175.746 0.000 . 1 . . . . . 76 SER C . 27869 1 729 . 1 1 76 76 SER CA C 13 57.055 0.082 . 1 . . . . . 76 SER CA . 27869 1 730 . 1 1 76 76 SER CB C 13 65.414 0.019 . 1 . . . . . 76 SER CB . 27869 1 731 . 1 1 76 76 SER N N 15 114.934 0.043 . 1 . . . . . 76 SER N . 27869 1 732 . 1 1 77 77 LYS H H 1 8.384 0.000 . 1 . . . . . 77 LYS HN . 27869 1 733 . 1 1 77 77 LYS HA H 1 4.187 0.002 . 1 . . . . . 77 LYS HA . 27869 1 734 . 1 1 77 77 LYS HB2 H 1 1.921 0.004 . 2 . . . . . 77 LYS HB2 . 27869 1 735 . 1 1 77 77 LYS HB3 H 1 1.963 0.002 . 2 . . . . . 77 LYS HB3 . 27869 1 736 . 1 1 77 77 LYS HG2 H 1 1.561 0.000 . 2 . . . . . 77 LYS HG2 . 27869 1 737 . 1 1 77 77 LYS HD2 H 1 1.777 0.003 . 2 . . . . . 77 LYS HD2 . 27869 1 738 . 1 1 77 77 LYS HE2 H 1 3.080 0.002 . 2 . . . . . 77 LYS HE2 . 27869 1 739 . 1 1 77 77 LYS C C 13 177.100 0.000 . 1 . . . . . 77 LYS C . 27869 1 740 . 1 1 77 77 LYS CA C 13 58.691 0.040 . 1 . . . . . 77 LYS CA . 27869 1 741 . 1 1 77 77 LYS CB C 13 31.965 0.056 . 1 . . . . . 77 LYS CB . 27869 1 742 . 1 1 77 77 LYS CG C 13 24.484 0.027 . 1 . . . . . 77 LYS CG . 27869 1 743 . 1 1 77 77 LYS CD C 13 28.919 0.035 . 1 . . . . . 77 LYS CD . 27869 1 744 . 1 1 77 77 LYS CE C 13 42.017 0.054 . 1 . . . . . 77 LYS CE . 27869 1 745 . 1 1 77 77 LYS N N 15 124.216 0.000 . 1 . . . . . 77 LYS N . 27869 1 746 . 1 1 78 78 ASP H H 1 8.340 0.003 . 1 . . . . . 78 ASP HN . 27869 1 747 . 1 1 78 78 ASP HA H 1 4.675 0.001 . 1 . . . . . 78 ASP HA . 27869 1 748 . 1 1 78 78 ASP HB2 H 1 2.782 0.000 . 2 . . . . . 78 ASP HB2 . 27869 1 749 . 1 1 78 78 ASP HB3 H 1 3.038 0.002 . 2 . . . . . 78 ASP HB3 . 27869 1 750 . 1 1 78 78 ASP C C 13 175.234 0.008 . 1 . . . . . 78 ASP C . 27869 1 751 . 1 1 78 78 ASP CA C 13 53.405 0.018 . 1 . . . . . 78 ASP CA . 27869 1 752 . 1 1 78 78 ASP CB C 13 40.273 0.030 . 1 . . . . . 78 ASP CB . 27869 1 753 . 1 1 78 78 ASP N N 15 116.891 0.025 . 1 . . . . . 78 ASP N . 27869 1 754 . 1 1 79 79 ALA H H 1 7.882 0.003 . 1 . . . . . 79 ALA HN . 27869 1 755 . 1 1 79 79 ALA HA H 1 4.584 0.002 . 1 . . . . . 79 ALA HA . 27869 1 756 . 1 1 79 79 ALA HB1 H 1 1.558 0.000 . 1 . . . . . 79 ALA QB . 27869 1 757 . 1 1 79 79 ALA HB2 H 1 1.558 0.000 . 1 . . . . . 79 ALA QB . 27869 1 758 . 1 1 79 79 ALA HB3 H 1 1.558 0.000 . 1 . . . . . 79 ALA QB . 27869 1 759 . 1 1 79 79 ALA C C 13 176.373 0.017 . 1 . . . . . 79 ALA C . 27869 1 760 . 1 1 79 79 ALA CA C 13 52.875 0.046 . 1 . . . . . 79 ALA CA . 27869 1 761 . 1 1 79 79 ALA CB C 13 16.761 0.075 . 1 . . . . . 79 ALA CB . 27869 1 762 . 1 1 79 79 ALA N N 15 118.333 0.026 . 1 . . . . . 79 ALA N . 27869 1 763 . 1 1 80 80 LYS H H 1 7.752 0.004 . 1 . . . . . 80 LYS HN . 27869 1 764 . 1 1 80 80 LYS HA H 1 5.015 0.001 . 1 . . . . . 80 LYS HA . 27869 1 765 . 1 1 80 80 LYS HB2 H 1 1.974 0.002 . 2 . . . . . 80 LYS HB2 . 27869 1 766 . 1 1 80 80 LYS HB3 H 1 2.099 0.002 . 2 . . . . . 80 LYS HB3 . 27869 1 767 . 1 1 80 80 LYS HG2 H 1 1.689 0.000 . 2 . . . . . 80 LYS HG2 . 27869 1 768 . 1 1 80 80 LYS HD2 H 1 1.959 0.001 . 2 . . . . . 80 LYS HD2 . 27869 1 769 . 1 1 80 80 LYS HE2 H 1 3.274 0.002 . 2 . . . . . 80 LYS HE2 . 27869 1 770 . 1 1 80 80 LYS C C 13 174.812 0.000 . 1 . . . . . 80 LYS C . 27869 1 771 . 1 1 80 80 LYS CA C 13 53.593 0.042 . 1 . . . . . 80 LYS CA . 27869 1 772 . 1 1 80 80 LYS CB C 13 32.879 0.037 . 1 . . . . . 80 LYS CB . 27869 1 773 . 1 1 80 80 LYS CG C 13 24.621 0.028 . 1 . . . . . 80 LYS CG . 27869 1 774 . 1 1 80 80 LYS CD C 13 29.174 0.040 . 1 . . . . . 80 LYS CD . 27869 1 775 . 1 1 80 80 LYS CE C 13 42.396 0.065 . 1 . . . . . 80 LYS CE . 27869 1 776 . 1 1 80 80 LYS N N 15 119.074 0.034 . 1 . . . . . 80 LYS N . 27869 1 777 . 1 1 81 81 PRO HA H 1 4.550 0.000 . 1 . . . . . 81 PRO HA . 27869 1 778 . 1 1 81 81 PRO HB2 H 1 2.534 0.002 . 2 . . . . . 81 PRO HB2 . 27869 1 779 . 1 1 81 81 PRO HB3 H 1 2.693 0.003 . 2 . . . . . 81 PRO HB3 . 27869 1 780 . 1 1 81 81 PRO HG2 H 1 2.292 0.002 . 2 . . . . . 81 PRO HG2 . 27869 1 781 . 1 1 81 81 PRO HG3 H 1 2.534 0.002 . 2 . . . . . 81 PRO HG3 . 27869 1 782 . 1 1 81 81 PRO HD2 H 1 4.047 0.001 . 2 . . . . . 81 PRO HD2 . 27869 1 783 . 1 1 81 81 PRO HD3 H 1 4.236 0.003 . 2 . . . . . 81 PRO HD3 . 27869 1 784 . 1 1 81 81 PRO C C 13 179.110 0.010 . 1 . . . . . 81 PRO C . 27869 1 785 . 1 1 81 81 PRO CA C 13 62.716 0.023 . 1 . . . . . 81 PRO CA . 27869 1 786 . 1 1 81 81 PRO CB C 13 32.681 0.042 . 1 . . . . . 81 PRO CB . 27869 1 787 . 1 1 81 81 PRO CG C 13 27.289 0.024 . 1 . . . . . 81 PRO CG . 27869 1 788 . 1 1 81 81 PRO CD C 13 51.020 0.015 . 1 . . . . . 81 PRO CD . 27869 1 789 . 1 1 82 82 GLY H H 1 9.770 0.006 . 1 . . . . . 82 GLY HN . 27869 1 790 . 1 1 82 82 GLY HA2 H 1 3.484 0.000 . 2 . . . . . 82 GLY HA1 . 27869 1 791 . 1 1 82 82 GLY HA3 H 1 5.114 0.000 . 2 . . . . . 82 GLY HA2 . 27869 1 792 . 1 1 82 82 GLY C C 13 178.250 0.014 . 1 . . . . . 82 GLY C . 27869 1 793 . 1 1 82 82 GLY CA C 13 46.209 0.046 . 1 . . . . . 82 GLY CA . 27869 1 794 . 1 1 82 82 GLY N N 15 110.157 0.025 . 1 . . . . . 82 GLY N . 27869 1 795 . 1 1 83 83 ASN H H 1 10.746 0.007 . 1 . . . . . 83 ASN HN . 27869 1 796 . 1 1 83 83 ASN HA H 1 6.772 0.000 . 1 . . . . . 83 ASN HA . 27869 1 797 . 1 1 83 83 ASN HB2 H 1 4.644 0.000 . 2 . . . . . 83 ASN HB2 . 27869 1 798 . 1 1 83 83 ASN HB3 H 1 5.806 0.000 . 2 . . . . . 83 ASN HB3 . 27869 1 799 . 1 1 83 83 ASN C C 13 181.502 0.033 . 1 . . . . . 83 ASN C . 27869 1 800 . 1 1 83 83 ASN CA C 13 57.591 0.039 . 1 . . . . . 83 ASN CA . 27869 1 801 . 1 1 83 83 ASN CB C 13 40.235 0.088 . 1 . . . . . 83 ASN CB . 27869 1 802 . 1 1 83 83 ASN N N 15 122.285 0.031 . 1 . . . . . 83 ASN N . 27869 1 803 . 1 1 84 84 MET H H 1 12.376 0.003 . 1 . . . . . 84 MET HN . 27869 1 804 . 1 1 84 84 MET C C 13 178.550 0.000 . 1 . . . . . 84 MET C . 27869 1 805 . 1 1 84 84 MET CA C 13 60.705 0.035 . 1 . . . . . 84 MET CA . 27869 1 806 . 1 1 84 84 MET N N 15 118.397 0.006 . 1 . . . . . 84 MET N . 27869 1 807 . 1 1 85 85 TYR H H 1 9.670 0.004 . 1 . . . . . 85 TYR HN . 27869 1 808 . 1 1 85 85 TYR HA H 1 4.438 0.001 . 1 . . . . . 85 TYR HA . 27869 1 809 . 1 1 85 85 TYR HB2 H 1 3.808 0.006 . 2 . . . . . 85 TYR HB2 . 27869 1 810 . 1 1 85 85 TYR HB3 H 1 3.909 0.002 . 2 . . . . . 85 TYR HB3 . 27869 1 811 . 1 1 85 85 TYR C C 13 178.148 0.016 . 1 . . . . . 85 TYR C . 27869 1 812 . 1 1 85 85 TYR CA C 13 62.429 0.053 . 1 . . . . . 85 TYR CA . 27869 1 813 . 1 1 85 85 TYR CB C 13 39.033 0.087 . 1 . . . . . 85 TYR CB . 27869 1 814 . 1 1 85 85 TYR N N 15 127.473 0.073 . 1 . . . . . 85 TYR N . 27869 1 815 . 1 1 86 86 ARG H H 1 10.274 0.002 . 1 . . . . . 86 ARG HN . 27869 1 816 . 1 1 86 86 ARG HA H 1 4.299 0.001 . 1 . . . . . 86 ARG HA . 27869 1 817 . 1 1 86 86 ARG HB2 H 1 2.520 0.003 . 2 . . . . . 86 ARG HB2 . 27869 1 818 . 1 1 86 86 ARG HB3 H 1 2.636 0.003 . 2 . . . . . 86 ARG HB3 . 27869 1 819 . 1 1 86 86 ARG HG2 H 1 1.767 0.002 . 2 . . . . . 86 ARG HG2 . 27869 1 820 . 1 1 86 86 ARG HG3 H 1 2.911 0.000 . 2 . . . . . 86 ARG HG3 . 27869 1 821 . 1 1 86 86 ARG HD2 H 1 4.070 0.003 . 2 . . . . . 86 ARG HD2 . 27869 1 822 . 1 1 86 86 ARG HD3 H 1 4.106 0.003 . 2 . . . . . 86 ARG HD3 . 27869 1 823 . 1 1 86 86 ARG CA C 13 57.882 0.047 . 1 . . . . . 86 ARG CA . 27869 1 824 . 1 1 86 86 ARG CB C 13 29.633 0.116 . 1 . . . . . 86 ARG CB . 27869 1 825 . 1 1 86 86 ARG CG C 13 26.024 0.037 . 1 . . . . . 86 ARG CG . 27869 1 826 . 1 1 86 86 ARG CD C 13 44.318 0.028 . 1 . . . . . 86 ARG CD . 27869 1 827 . 1 1 86 86 ARG N N 15 115.123 0.027 . 1 . . . . . 86 ARG N . 27869 1 828 . 1 1 87 87 HIS H H 1 8.462 0.005 . 1 . . . . . 87 HIS HN . 27869 1 829 . 1 1 87 87 HIS HA H 1 5.005 0.000 . 1 . . . . . 87 HIS HA . 27869 1 830 . 1 1 87 87 HIS HB2 H 1 2.807 0.004 . 2 . . . . . 87 HIS HB2 . 27869 1 831 . 1 1 87 87 HIS C C 13 175.937 0.004 . 1 . . . . . 87 HIS C . 27869 1 832 . 1 1 87 87 HIS CA C 13 56.791 0.046 . 1 . . . . . 87 HIS CA . 27869 1 833 . 1 1 87 87 HIS CB C 13 30.750 0.022 . 1 . . . . . 87 HIS CB . 27869 1 834 . 1 1 87 87 HIS N N 15 116.824 0.107 . 1 . . . . . 87 HIS N . 27869 1 835 . 1 1 88 88 LEU H H 1 8.251 0.004 . 1 . . . . . 88 LEU HN . 27869 1 836 . 1 1 88 88 LEU HA H 1 3.448 0.002 . 1 . . . . . 88 LEU HA . 27869 1 837 . 1 1 88 88 LEU HB2 H 1 1.519 0.003 . 2 . . . . . 88 LEU HB2 . 27869 1 838 . 1 1 88 88 LEU HB3 H 1 1.868 0.003 . 2 . . . . . 88 LEU HB3 . 27869 1 839 . 1 1 88 88 LEU HG H 1 0.968 0.001 . 1 . . . . . 88 LEU HG . 27869 1 840 . 1 1 88 88 LEU HD11 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD1 . 27869 1 841 . 1 1 88 88 LEU HD12 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD1 . 27869 1 842 . 1 1 88 88 LEU HD13 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD1 . 27869 1 843 . 1 1 88 88 LEU HD21 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD2 . 27869 1 844 . 1 1 88 88 LEU HD22 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD2 . 27869 1 845 . 1 1 88 88 LEU HD23 H 1 0.136 0.001 . 1 . . . . . 88 LEU QD2 . 27869 1 846 . 1 1 88 88 LEU C C 13 173.964 0.009 . 1 . . . . . 88 LEU C . 27869 1 847 . 1 1 88 88 LEU CA C 13 55.903 0.078 . 1 . . . . . 88 LEU CA . 27869 1 848 . 1 1 88 88 LEU CB C 13 42.645 0.042 . 1 . . . . . 88 LEU CB . 27869 1 849 . 1 1 88 88 LEU CG C 13 26.397 0.106 . 1 . . . . . 88 LEU CG . 27869 1 850 . 1 1 88 88 LEU CD1 C 13 23.499 0.052 . 2 . . . . . 88 LEU CD1 . 27869 1 851 . 1 1 88 88 LEU CD2 C 13 23.497 0.047 . 2 . . . . . 88 LEU CD2 . 27869 1 852 . 1 1 88 88 LEU N N 15 117.813 0.028 . 1 . . . . . 88 LEU N . 27869 1 853 . 1 1 89 89 GLY H H 1 7.190 0.002 . 1 . . . . . 89 GLY HN . 27869 1 854 . 1 1 89 89 GLY HA2 H 1 3.631 0.000 . 2 . . . . . 89 GLY HA1 . 27869 1 855 . 1 1 89 89 GLY HA3 H 1 3.658 0.000 . 2 . . . . . 89 GLY HA2 . 27869 1 856 . 1 1 89 89 GLY C C 13 170.362 0.014 . 1 . . . . . 89 GLY C . 27869 1 857 . 1 1 89 89 GLY CA C 13 45.101 0.010 . 1 . . . . . 89 GLY CA . 27869 1 858 . 1 1 89 89 GLY N N 15 103.367 0.025 . 1 . . . . . 89 GLY N . 27869 1 859 . 1 1 90 90 ALA H H 1 9.143 0.004 . 1 . . . . . 90 ALA HN . 27869 1 860 . 1 1 90 90 ALA HA H 1 4.578 0.004 . 1 . . . . . 90 ALA HA . 27869 1 861 . 1 1 90 90 ALA HB1 H 1 1.601 0.000 . 1 . . . . . 90 ALA QB . 27869 1 862 . 1 1 90 90 ALA HB2 H 1 1.601 0.000 . 1 . . . . . 90 ALA QB . 27869 1 863 . 1 1 90 90 ALA HB3 H 1 1.601 0.000 . 1 . . . . . 90 ALA QB . 27869 1 864 . 1 1 90 90 ALA C C 13 177.322 0.057 . 1 . . . . . 90 ALA C . 27869 1 865 . 1 1 90 90 ALA CA C 13 52.829 0.020 . 1 . . . . . 90 ALA CA . 27869 1 866 . 1 1 90 90 ALA CB C 13 20.103 0.036 . 1 . . . . . 90 ALA CB . 27869 1 867 . 1 1 90 90 ALA N N 15 121.468 0.025 . 1 . . . . . 90 ALA N . 27869 1 868 . 1 1 91 91 THR H H 1 7.327 0.004 . 1 . . . . . 91 THR HN . 27869 1 869 . 1 1 91 91 THR HA H 1 4.789 0.000 . 1 . . . . . 91 THR HA . 27869 1 870 . 1 1 91 91 THR HB H 1 4.704 0.001 . 1 . . . . . 91 THR HB . 27869 1 871 . 1 1 91 91 THR C C 13 174.644 0.000 . 1 . . . . . 91 THR C . 27869 1 872 . 1 1 91 91 THR CA C 13 57.864 0.024 . 1 . . . . . 91 THR CA . 27869 1 873 . 1 1 91 91 THR CB C 13 73.070 0.017 . 1 . . . . . 91 THR CB . 27869 1 874 . 1 1 91 91 THR N N 15 105.092 0.015 . 1 . . . . . 91 THR N . 27869 1 875 . 1 1 92 92 GLU HA H 1 4.403 0.002 . 1 . . . . . 92 GLU HA . 27869 1 876 . 1 1 92 92 GLU HB2 H 1 2.268 0.002 . 2 . . . . . 92 GLU HB2 . 27869 1 877 . 1 1 92 92 GLU HG2 H 1 2.506 0.003 . 2 . . . . . 92 GLU HG2 . 27869 1 878 . 1 1 92 92 GLU HG3 H 1 2.621 0.002 . 2 . . . . . 92 GLU HG3 . 27869 1 879 . 1 1 92 92 GLU C C 13 177.613 0.011 . 1 . . . . . 92 GLU C . 27869 1 880 . 1 1 92 92 GLU CA C 13 59.092 0.063 . 1 . . . . . 92 GLU CA . 27869 1 881 . 1 1 92 92 GLU CB C 13 28.592 0.206 . 1 . . . . . 92 GLU CB . 27869 1 882 . 1 1 92 92 GLU CG C 13 35.364 0.099 . 1 . . . . . 92 GLU CG . 27869 1 883 . 1 1 93 93 GLU H H 1 8.823 0.003 . 1 . . . . . 93 GLU HN . 27869 1 884 . 1 1 93 93 GLU HA H 1 3.981 0.003 . 1 . . . . . 93 GLU HA . 27869 1 885 . 1 1 93 93 GLU HB2 H 1 1.910 0.002 . 2 . . . . . 93 GLU HB2 . 27869 1 886 . 1 1 93 93 GLU HB3 H 1 2.021 0.000 . 2 . . . . . 93 GLU HB3 . 27869 1 887 . 1 1 93 93 GLU HG2 H 1 2.248 0.000 . 2 . . . . . 93 GLU HG2 . 27869 1 888 . 1 1 93 93 GLU C C 13 179.025 0.022 . 1 . . . . . 93 GLU C . 27869 1 889 . 1 1 93 93 GLU CA C 13 60.107 0.036 . 1 . . . . . 93 GLU CA . 27869 1 890 . 1 1 93 93 GLU CB C 13 28.671 0.039 . 1 . . . . . 93 GLU CB . 27869 1 891 . 1 1 93 93 GLU CG C 13 36.794 0.024 . 1 . . . . . 93 GLU CG . 27869 1 892 . 1 1 93 93 GLU N N 15 118.414 0.069 . 1 . . . . . 93 GLU N . 27869 1 893 . 1 1 94 94 GLU H H 1 7.713 0.003 . 1 . . . . . 94 GLU HN . 27869 1 894 . 1 1 94 94 GLU HA H 1 3.934 0.005 . 1 . . . . . 94 GLU HA . 27869 1 895 . 1 1 94 94 GLU HB2 H 1 2.043 0.000 . 2 . . . . . 94 GLU HB2 . 27869 1 896 . 1 1 94 94 GLU HG2 H 1 2.441 0.001 . 2 . . . . . 94 GLU HG2 . 27869 1 897 . 1 1 94 94 GLU C C 13 177.850 0.001 . 1 . . . . . 94 GLU C . 27869 1 898 . 1 1 94 94 GLU CA C 13 59.157 0.066 . 1 . . . . . 94 GLU CA . 27869 1 899 . 1 1 94 94 GLU CB C 13 30.873 0.069 . 1 . . . . . 94 GLU CB . 27869 1 900 . 1 1 94 94 GLU CG C 13 36.186 0.018 . 1 . . . . . 94 GLU CG . 27869 1 901 . 1 1 94 94 GLU N N 15 121.113 0.030 . 1 . . . . . 94 GLU N . 27869 1 902 . 1 1 95 95 ARG H H 1 8.368 0.005 . 1 . . . . . 95 ARG HN . 27869 1 903 . 1 1 95 95 ARG HA H 1 3.538 0.001 . 1 . . . . . 95 ARG HA . 27869 1 904 . 1 1 95 95 ARG HB2 H 1 2.027 0.000 . 2 . . . . . 95 ARG HB2 . 27869 1 905 . 1 1 95 95 ARG C C 13 178.542 0.008 . 1 . . . . . 95 ARG C . 27869 1 906 . 1 1 95 95 ARG CA C 13 59.957 0.030 . 1 . . . . . 95 ARG CA . 27869 1 907 . 1 1 95 95 ARG CB C 13 28.446 0.160 . 1 . . . . . 95 ARG CB . 27869 1 908 . 1 1 95 95 ARG N N 15 117.883 0.057 . 1 . . . . . 95 ARG N . 27869 1 909 . 1 1 96 96 GLN H H 1 8.704 0.003 . 1 . . . . . 96 GLN HN . 27869 1 910 . 1 1 96 96 GLN HA H 1 3.918 0.000 . 1 . . . . . 96 GLN HA . 27869 1 911 . 1 1 96 96 GLN C C 13 179.306 0.010 . 1 . . . . . 96 GLN C . 27869 1 912 . 1 1 96 96 GLN CA C 13 58.614 0.010 . 1 . . . . . 96 GLN CA . 27869 1 913 . 1 1 96 96 GLN CB C 13 28.758 0.049 . 1 . . . . . 96 GLN CB . 27869 1 914 . 1 1 96 96 GLN N N 15 116.098 0.032 . 1 . . . . . 96 GLN N . 27869 1 915 . 1 1 97 97 ARG H H 1 8.017 0.002 . 1 . . . . . 97 ARG HN . 27869 1 916 . 1 1 97 97 ARG HA H 1 4.099 0.000 . 1 . . . . . 97 ARG HA . 27869 1 917 . 1 1 97 97 ARG HB2 H 1 1.904 0.002 . 2 . . . . . 97 ARG HB2 . 27869 1 918 . 1 1 97 97 ARG HB3 H 1 1.996 0.000 . 2 . . . . . 97 ARG HB3 . 27869 1 919 . 1 1 97 97 ARG HG2 H 1 1.580 0.004 . 2 . . . . . 97 ARG HG2 . 27869 1 920 . 1 1 97 97 ARG HG3 H 1 1.774 0.002 . 2 . . . . . 97 ARG HG3 . 27869 1 921 . 1 1 97 97 ARG HD2 H 1 3.228 0.001 . 2 . . . . . 97 ARG HD2 . 27869 1 922 . 1 1 97 97 ARG C C 13 178.808 0.012 . 1 . . . . . 97 ARG C . 27869 1 923 . 1 1 97 97 ARG CA C 13 59.387 0.072 . 1 . . . . . 97 ARG CA . 27869 1 924 . 1 1 97 97 ARG CB C 13 29.956 0.069 . 1 . . . . . 97 ARG CB . 27869 1 925 . 1 1 97 97 ARG CG C 13 27.055 0.041 . 1 . . . . . 97 ARG CG . 27869 1 926 . 1 1 97 97 ARG CD C 13 43.474 0.075 . 1 . . . . . 97 ARG CD . 27869 1 927 . 1 1 97 97 ARG N N 15 122.114 0.078 . 1 . . . . . 97 ARG N . 27869 1 928 . 1 1 98 98 ASN H H 1 8.270 0.006 . 1 . . . . . 98 ASN HN . 27869 1 929 . 1 1 98 98 ASN HA H 1 4.716 0.000 . 1 . . . . . 98 ASN HA . 27869 1 930 . 1 1 98 98 ASN HB2 H 1 2.436 0.001 . 2 . . . . . 98 ASN HB2 . 27869 1 931 . 1 1 98 98 ASN HB3 H 1 2.852 0.002 . 2 . . . . . 98 ASN HB3 . 27869 1 932 . 1 1 98 98 ASN C C 13 178.123 0.022 . 1 . . . . . 98 ASN C . 27869 1 933 . 1 1 98 98 ASN CA C 13 55.141 0.080 . 1 . . . . . 98 ASN CA . 27869 1 934 . 1 1 98 98 ASN CB C 13 37.955 0.045 . 1 . . . . . 98 ASN CB . 27869 1 935 . 1 1 98 98 ASN N N 15 117.924 0.033 . 1 . . . . . 98 ASN N . 27869 1 936 . 1 1 99 99 LEU H H 1 9.181 0.005 . 1 . . . . . 99 LEU HN . 27869 1 937 . 1 1 99 99 LEU HA H 1 4.002 0.003 . 1 . . . . . 99 LEU HA . 27869 1 938 . 1 1 99 99 LEU HB2 H 1 2.074 0.000 . 2 . . . . . 99 LEU HB2 . 27869 1 939 . 1 1 99 99 LEU HG H 1 1.035 0.003 . 1 . . . . . 99 LEU HG . 27869 1 940 . 1 1 99 99 LEU HD11 H 1 0.693 0.004 . 1 . . . . . 99 LEU QD1 . 27869 1 941 . 1 1 99 99 LEU HD12 H 1 0.693 0.004 . 1 . . . . . 99 LEU QD1 . 27869 1 942 . 1 1 99 99 LEU HD13 H 1 0.693 0.004 . 1 . . . . . 99 LEU QD1 . 27869 1 943 . 1 1 99 99 LEU HD21 H 1 0.695 0.003 . 1 . . . . . 99 LEU QD2 . 27869 1 944 . 1 1 99 99 LEU HD22 H 1 0.695 0.003 . 1 . . . . . 99 LEU QD2 . 27869 1 945 . 1 1 99 99 LEU HD23 H 1 0.695 0.003 . 1 . . . . . 99 LEU QD2 . 27869 1 946 . 1 1 99 99 LEU C C 13 177.493 0.011 . 1 . . . . . 99 LEU C . 27869 1 947 . 1 1 99 99 LEU CA C 13 58.147 0.059 . 1 . . . . . 99 LEU CA . 27869 1 948 . 1 1 99 99 LEU CB C 13 41.303 0.042 . 1 . . . . . 99 LEU CB . 27869 1 949 . 1 1 99 99 LEU CG C 13 26.423 0.087 . 1 . . . . . 99 LEU CG . 27869 1 950 . 1 1 99 99 LEU CD1 C 13 23.630 0.043 . 2 . . . . . 99 LEU CD1 . 27869 1 951 . 1 1 99 99 LEU CD2 C 13 23.630 0.043 . 2 . . . . . 99 LEU CD2 . 27869 1 952 . 1 1 99 99 LEU N N 15 123.992 0.022 . 1 . . . . . 99 LEU N . 27869 1 953 . 1 1 100 100 ALA H H 1 7.602 0.004 . 1 . . . . . 100 ALA HN . 27869 1 954 . 1 1 100 100 ALA HA H 1 3.826 0.000 . 1 . . . . . 100 ALA HA . 27869 1 955 . 1 1 100 100 ALA HB1 H 1 1.518 0.000 . 1 . . . . . 100 ALA QB . 27869 1 956 . 1 1 100 100 ALA HB2 H 1 1.518 0.000 . 1 . . . . . 100 ALA QB . 27869 1 957 . 1 1 100 100 ALA HB3 H 1 1.518 0.000 . 1 . . . . . 100 ALA QB . 27869 1 958 . 1 1 100 100 ALA C C 13 180.441 0.011 . 1 . . . . . 100 ALA C . 27869 1 959 . 1 1 100 100 ALA CA C 13 55.095 0.024 . 1 . . . . . 100 ALA CA . 27869 1 960 . 1 1 100 100 ALA CB C 13 17.318 0.026 . 1 . . . . . 100 ALA CB . 27869 1 961 . 1 1 100 100 ALA N N 15 118.817 0.045 . 1 . . . . . 100 ALA N . 27869 1 962 . 1 1 101 101 VAL H H 1 7.294 0.004 . 1 . . . . . 101 VAL HN . 27869 1 963 . 1 1 101 101 VAL HA H 1 3.675 0.003 . 1 . . . . . 101 VAL HA . 27869 1 964 . 1 1 101 101 VAL HB H 1 2.077 0.002 . 1 . . . . . 101 VAL HB . 27869 1 965 . 1 1 101 101 VAL HG11 H 1 1.105 0.002 . 1 . . . . . 101 VAL QG1 . 27869 1 966 . 1 1 101 101 VAL HG12 H 1 1.105 0.002 . 1 . . . . . 101 VAL QG1 . 27869 1 967 . 1 1 101 101 VAL HG13 H 1 1.105 0.002 . 1 . . . . . 101 VAL QG1 . 27869 1 968 . 1 1 101 101 VAL HG21 H 1 0.611 0.000 . 1 . . . . . 101 VAL QG2 . 27869 1 969 . 1 1 101 101 VAL HG22 H 1 0.611 0.000 . 1 . . . . . 101 VAL QG2 . 27869 1 970 . 1 1 101 101 VAL HG23 H 1 0.611 0.000 . 1 . . . . . 101 VAL QG2 . 27869 1 971 . 1 1 101 101 VAL C C 13 177.872 0.021 . 1 . . . . . 101 VAL C . 27869 1 972 . 1 1 101 101 VAL CA C 13 66.479 0.039 . 1 . . . . . 101 VAL CA . 27869 1 973 . 1 1 101 101 VAL CB C 13 30.999 0.107 . 1 . . . . . 101 VAL CB . 27869 1 974 . 1 1 101 101 VAL CG1 C 13 21.930 0.078 . 2 . . . . . 101 VAL CG1 . 27869 1 975 . 1 1 101 101 VAL CG2 C 13 21.951 0.027 . 2 . . . . . 101 VAL CG2 . 27869 1 976 . 1 1 101 101 VAL N N 15 119.575 0.038 . 1 . . . . . 101 VAL N . 27869 1 977 . 1 1 102 102 PHE H H 1 7.680 0.003 . 1 . . . . . 102 PHE HN . 27869 1 978 . 1 1 102 102 PHE HA H 1 4.068 0.003 . 1 . . . . . 102 PHE HA . 27869 1 979 . 1 1 102 102 PHE HB2 H 1 2.843 0.002 . 2 . . . . . 102 PHE HB2 . 27869 1 980 . 1 1 102 102 PHE HB3 H 1 3.111 0.000 . 2 . . . . . 102 PHE HB3 . 27869 1 981 . 1 1 102 102 PHE C C 13 178.461 0.015 . 1 . . . . . 102 PHE C . 27869 1 982 . 1 1 102 102 PHE CA C 13 63.734 0.062 . 1 . . . . . 102 PHE CA . 27869 1 983 . 1 1 102 102 PHE CB C 13 39.301 0.016 . 1 . . . . . 102 PHE CB . 27869 1 984 . 1 1 102 102 PHE N N 15 118.271 0.024 . 1 . . . . . 102 PHE N . 27869 1 985 . 1 1 103 103 LYS H H 1 8.603 0.003 . 1 . . . . . 103 LYS HN . 27869 1 986 . 1 1 103 103 LYS HA H 1 4.119 0.002 . 1 . . . . . 103 LYS HA . 27869 1 987 . 1 1 103 103 LYS C C 13 179.041 0.013 . 1 . . . . . 103 LYS C . 27869 1 988 . 1 1 103 103 LYS CA C 13 60.289 0.027 . 1 . . . . . 103 LYS CA . 27869 1 989 . 1 1 103 103 LYS CB C 13 32.299 0.033 . 1 . . . . . 103 LYS CB . 27869 1 990 . 1 1 103 103 LYS CG C 13 24.955 0.000 . 1 . . . . . 103 LYS CG . 27869 1 991 . 1 1 103 103 LYS N N 15 117.711 0.028 . 1 . . . . . 103 LYS N . 27869 1 992 . 1 1 104 104 ALA H H 1 7.646 0.003 . 1 . . . . . 104 ALA HN . 27869 1 993 . 1 1 104 104 ALA HA H 1 4.212 0.000 . 1 . . . . . 104 ALA HA . 27869 1 994 . 1 1 104 104 ALA HB1 H 1 1.577 0.002 . 1 . . . . . 104 ALA QB . 27869 1 995 . 1 1 104 104 ALA HB2 H 1 1.577 0.002 . 1 . . . . . 104 ALA QB . 27869 1 996 . 1 1 104 104 ALA HB3 H 1 1.577 0.002 . 1 . . . . . 104 ALA QB . 27869 1 997 . 1 1 104 104 ALA C C 13 179.532 0.034 . 1 . . . . . 104 ALA C . 27869 1 998 . 1 1 104 104 ALA CA C 13 54.059 0.048 . 1 . . . . . 104 ALA CA . 27869 1 999 . 1 1 104 104 ALA CB C 13 18.323 0.069 . 1 . . . . . 104 ALA CB . 27869 1 1000 . 1 1 104 104 ALA N N 15 120.973 0.033 . 1 . . . . . 104 ALA N . 27869 1 1001 . 1 1 105 105 TRP H H 1 8.379 0.003 . 1 . . . . . 105 TRP HN . 27869 1 1002 . 1 1 105 105 TRP HA H 1 4.200 0.002 . 1 . . . . . 105 TRP HA . 27869 1 1003 . 1 1 105 105 TRP HB2 H 1 3.007 0.002 . 2 . . . . . 105 TRP HB2 . 27869 1 1004 . 1 1 105 105 TRP C C 13 177.559 0.015 . 1 . . . . . 105 TRP C . 27869 1 1005 . 1 1 105 105 TRP CA C 13 60.391 0.024 . 1 . . . . . 105 TRP CA . 27869 1 1006 . 1 1 105 105 TRP CB C 13 28.737 0.050 . 1 . . . . . 105 TRP CB . 27869 1 1007 . 1 1 105 105 TRP N N 15 118.468 0.040 . 1 . . . . . 105 TRP N . 27869 1 1008 . 1 1 106 106 VAL H H 1 8.450 0.003 . 1 . . . . . 106 VAL HN . 27869 1 1009 . 1 1 106 106 VAL HA H 1 3.446 0.002 . 1 . . . . . 106 VAL HA . 27869 1 1010 . 1 1 106 106 VAL HB H 1 2.329 0.003 . 1 . . . . . 106 VAL HB . 27869 1 1011 . 1 1 106 106 VAL HG11 H 1 1.297 0.002 . 1 . . . . . 106 VAL QG1 . 27869 1 1012 . 1 1 106 106 VAL HG12 H 1 1.297 0.002 . 1 . . . . . 106 VAL QG1 . 27869 1 1013 . 1 1 106 106 VAL HG13 H 1 1.297 0.002 . 1 . . . . . 106 VAL QG1 . 27869 1 1014 . 1 1 106 106 VAL HG21 H 1 1.088 0.000 . 1 . . . . . 106 VAL QG2 . 27869 1 1015 . 1 1 106 106 VAL HG22 H 1 1.088 0.000 . 1 . . . . . 106 VAL QG2 . 27869 1 1016 . 1 1 106 106 VAL HG23 H 1 1.088 0.000 . 1 . . . . . 106 VAL QG2 . 27869 1 1017 . 1 1 106 106 VAL C C 13 175.971 0.023 . 1 . . . . . 106 VAL C . 27869 1 1018 . 1 1 106 106 VAL CA C 13 65.271 0.032 . 1 . . . . . 106 VAL CA . 27869 1 1019 . 1 1 106 106 VAL CB C 13 31.884 0.109 . 1 . . . . . 106 VAL CB . 27869 1 1020 . 1 1 106 106 VAL CG1 C 13 22.947 0.012 . 2 . . . . . 106 VAL CG1 . 27869 1 1021 . 1 1 106 106 VAL CG2 C 13 22.936 0.027 . 2 . . . . . 106 VAL CG2 . 27869 1 1022 . 1 1 106 106 VAL N N 15 114.276 0.032 . 1 . . . . . 106 VAL N . 27869 1 1023 . 1 1 107 107 GLY H H 1 7.456 0.004 . 1 . . . . . 107 GLY HN . 27869 1 1024 . 1 1 107 107 GLY HA2 H 1 3.478 0.000 . 2 . . . . . 107 GLY HA1 . 27869 1 1025 . 1 1 107 107 GLY C C 13 174.267 0.029 . 1 . . . . . 107 GLY C . 27869 1 1026 . 1 1 107 107 GLY CA C 13 45.949 0.026 . 1 . . . . . 107 GLY CA . 27869 1 1027 . 1 1 107 107 GLY N N 15 106.779 0.023 . 1 . . . . . 107 GLY N . 27869 1 1028 . 1 1 108 108 VAL H H 1 7.272 0.003 . 1 . . . . . 108 VAL HN . 27869 1 1029 . 1 1 108 108 VAL HA H 1 4.265 0.001 . 1 . . . . . 108 VAL HA . 27869 1 1030 . 1 1 108 108 VAL HB H 1 2.010 0.002 . 1 . . . . . 108 VAL HB . 27869 1 1031 . 1 1 108 108 VAL HG11 H 1 0.990 0.000 . 1 . . . . . 108 VAL QG1 . 27869 1 1032 . 1 1 108 108 VAL HG12 H 1 0.990 0.000 . 1 . . . . . 108 VAL QG1 . 27869 1 1033 . 1 1 108 108 VAL HG13 H 1 0.990 0.000 . 1 . . . . . 108 VAL QG1 . 27869 1 1034 . 1 1 108 108 VAL HG21 H 1 0.865 0.000 . 1 . . . . . 108 VAL QG2 . 27869 1 1035 . 1 1 108 108 VAL HG22 H 1 0.865 0.000 . 1 . . . . . 108 VAL QG2 . 27869 1 1036 . 1 1 108 108 VAL HG23 H 1 0.865 0.000 . 1 . . . . . 108 VAL QG2 . 27869 1 1037 . 1 1 108 108 VAL C C 13 173.231 0.018 . 1 . . . . . 108 VAL C . 27869 1 1038 . 1 1 108 108 VAL CA C 13 61.029 0.027 . 1 . . . . . 108 VAL CA . 27869 1 1039 . 1 1 108 108 VAL CB C 13 33.375 0.045 . 1 . . . . . 108 VAL CB . 27869 1 1040 . 1 1 108 108 VAL CG1 C 13 21.281 0.006 . 2 . . . . . 108 VAL CG1 . 27869 1 1041 . 1 1 108 108 VAL CG2 C 13 21.275 0.024 . 2 . . . . . 108 VAL CG2 . 27869 1 1042 . 1 1 108 108 VAL N N 15 118.847 0.023 . 1 . . . . . 108 VAL N . 27869 1 1043 . 1 1 109 109 TRP H H 1 8.737 0.002 . 1 . . . . . 109 TRP HN . 27869 1 1044 . 1 1 109 109 TRP HA H 1 4.614 0.003 . 1 . . . . . 109 TRP HA . 27869 1 1045 . 1 1 109 109 TRP HB2 H 1 2.788 0.000 . 2 . . . . . 109 TRP HB2 . 27869 1 1046 . 1 1 109 109 TRP HB3 H 1 3.524 0.003 . 2 . . . . . 109 TRP HB3 . 27869 1 1047 . 1 1 109 109 TRP C C 13 172.564 0.020 . 1 . . . . . 109 TRP C . 27869 1 1048 . 1 1 109 109 TRP CA C 13 55.062 0.061 . 1 . . . . . 109 TRP CA . 27869 1 1049 . 1 1 109 109 TRP CB C 13 28.210 0.092 . 1 . . . . . 109 TRP CB . 27869 1 1050 . 1 1 109 109 TRP N N 15 128.783 0.035 . 1 . . . . . 109 TRP N . 27869 1 1051 . 1 1 110 110 ASN H H 1 6.644 0.003 . 1 . . . . . 110 ASN HN . 27869 1 1052 . 1 1 110 110 ASN HA H 1 4.540 0.002 . 1 . . . . . 110 ASN HA . 27869 1 1053 . 1 1 110 110 ASN HB2 H 1 2.234 0.000 . 2 . . . . . 110 ASN HB2 . 27869 1 1054 . 1 1 110 110 ASN HB3 H 1 2.567 0.000 . 2 . . . . . 110 ASN HB3 . 27869 1 1055 . 1 1 110 110 ASN C C 13 173.656 0.023 . 1 . . . . . 110 ASN C . 27869 1 1056 . 1 1 110 110 ASN CA C 13 52.272 0.058 . 1 . . . . . 110 ASN CA . 27869 1 1057 . 1 1 110 110 ASN CB C 13 39.613 0.080 . 1 . . . . . 110 ASN CB . 27869 1 1058 . 1 1 110 110 ASN N N 15 124.829 0.032 . 1 . . . . . 110 ASN N . 27869 1 1059 . 1 1 111 111 LEU H H 1 8.399 0.004 . 1 . . . . . 111 LEU HN . 27869 1 1060 . 1 1 111 111 LEU HA H 1 4.057 0.004 . 1 . . . . . 111 LEU HA . 27869 1 1061 . 1 1 111 111 LEU HB2 H 1 1.222 0.002 . 2 . . . . . 111 LEU HB2 . 27869 1 1062 . 1 1 111 111 LEU HB3 H 1 2.027 0.004 . 2 . . . . . 111 LEU HB3 . 27869 1 1063 . 1 1 111 111 LEU HG H 1 1.054 0.003 . 1 . . . . . 111 LEU HG . 27869 1 1064 . 1 1 111 111 LEU HD11 H 1 0.732 0.005 . 1 . . . . . 111 LEU QD1 . 27869 1 1065 . 1 1 111 111 LEU HD12 H 1 0.732 0.005 . 1 . . . . . 111 LEU QD1 . 27869 1 1066 . 1 1 111 111 LEU HD13 H 1 0.732 0.005 . 1 . . . . . 111 LEU QD1 . 27869 1 1067 . 1 1 111 111 LEU HD21 H 1 0.444 0.004 . 1 . . . . . 111 LEU QD2 . 27869 1 1068 . 1 1 111 111 LEU HD22 H 1 0.444 0.004 . 1 . . . . . 111 LEU QD2 . 27869 1 1069 . 1 1 111 111 LEU HD23 H 1 0.444 0.004 . 1 . . . . . 111 LEU QD2 . 27869 1 1070 . 1 1 111 111 LEU C C 13 178.253 0.000 . 1 . . . . . 111 LEU C . 27869 1 1071 . 1 1 111 111 LEU CA C 13 56.713 0.426 . 1 . . . . . 111 LEU CA . 27869 1 1072 . 1 1 111 111 LEU CB C 13 40.850 0.072 . 1 . . . . . 111 LEU CB . 27869 1 1073 . 1 1 111 111 LEU CG C 13 30.909 0.083 . 1 . . . . . 111 LEU CG . 27869 1 1074 . 1 1 111 111 LEU CD1 C 13 26.145 0.102 . 2 . . . . . 111 LEU CD1 . 27869 1 1075 . 1 1 111 111 LEU CD2 C 13 24.625 0.034 . 2 . . . . . 111 LEU CD2 . 27869 1 1076 . 1 1 111 111 LEU N N 15 125.513 0.027 . 1 . . . . . 111 LEU N . 27869 1 1077 . 1 1 112 112 LYS H H 1 8.197 0.004 . 1 . . . . . 112 LYS HN . 27869 1 1078 . 1 1 112 112 LYS HA H 1 3.863 0.004 . 1 . . . . . 112 LYS HA . 27869 1 1079 . 1 1 112 112 LYS HB2 H 1 1.476 0.002 . 2 . . . . . 112 LYS HB2 . 27869 1 1080 . 1 1 112 112 LYS HB3 H 1 1.715 0.003 . 2 . . . . . 112 LYS HB3 . 27869 1 1081 . 1 1 112 112 LYS HE2 H 1 2.912 0.001 . 2 . . . . . 112 LYS HE2 . 27869 1 1082 . 1 1 112 112 LYS C C 13 174.557 0.010 . 1 . . . . . 112 LYS C . 27869 1 1083 . 1 1 112 112 LYS CA C 13 58.371 0.067 . 1 . . . . . 112 LYS CA . 27869 1 1084 . 1 1 112 112 LYS CB C 13 34.758 0.103 . 1 . . . . . 112 LYS CB . 27869 1 1085 . 1 1 112 112 LYS CG C 13 26.576 0.089 . 1 . . . . . 112 LYS CG . 27869 1 1086 . 1 1 112 112 LYS CD C 13 23.675 0.000 . 1 . . . . . 112 LYS CD . 27869 1 1087 . 1 1 112 112 LYS CE C 13 42.052 0.062 . 1 . . . . . 112 LYS CE . 27869 1 1088 . 1 1 112 112 LYS N N 15 123.181 0.034 . 1 . . . . . 112 LYS N . 27869 1 1089 . 1 1 113 113 LYS H H 1 8.018 0.013 . 1 . . . . . 113 LYS HN . 27869 1 1090 . 1 1 113 113 LYS HA H 1 4.399 0.002 . 1 . . . . . 113 LYS HA . 27869 1 1091 . 1 1 113 113 LYS HB2 H 1 2.086 0.000 . 2 . . . . . 113 LYS HB2 . 27869 1 1092 . 1 1 113 113 LYS HG2 H 1 1.576 0.005 . 2 . . . . . 113 LYS HG2 . 27869 1 1093 . 1 1 113 113 LYS HG3 H 1 1.348 0.002 . 2 . . . . . 113 LYS HG3 . 27869 1 1094 . 1 1 113 113 LYS C C 13 177.555 0.002 . 1 . . . . . 113 LYS C . 27869 1 1095 . 1 1 113 113 LYS CA C 13 54.726 0.080 . 1 . . . . . 113 LYS CA . 27869 1 1096 . 1 1 113 113 LYS CB C 13 34.830 0.167 . 1 . . . . . 113 LYS CB . 27869 1 1097 . 1 1 113 113 LYS CG C 13 26.679 0.032 . 1 . . . . . 113 LYS CG . 27869 1 1098 . 1 1 113 113 LYS CE C 13 41.980 0.013 . 1 . . . . . 113 LYS CE . 27869 1 1099 . 1 1 113 113 LYS N N 15 113.914 0.037 . 1 . . . . . 113 LYS N . 27869 1 1100 . 1 1 114 114 TRP H H 1 8.923 0.004 . 1 . . . . . 114 TRP HN . 27869 1 1101 . 1 1 114 114 TRP HA H 1 4.642 0.000 . 1 . . . . . 114 TRP HA . 27869 1 1102 . 1 1 114 114 TRP HB2 H 1 3.306 0.005 . 2 . . . . . 114 TRP HB2 . 27869 1 1103 . 1 1 114 114 TRP HB3 H 1 3.849 0.002 . 2 . . . . . 114 TRP HB3 . 27869 1 1104 . 1 1 114 114 TRP C C 13 174.407 0.000 . 1 . . . . . 114 TRP C . 27869 1 1105 . 1 1 114 114 TRP CA C 13 60.335 0.082 . 1 . . . . . 114 TRP CA . 27869 1 1106 . 1 1 114 114 TRP CB C 13 27.591 0.131 . 1 . . . . . 114 TRP CB . 27869 1 1107 . 1 1 114 114 TRP N N 15 120.605 0.022 . 1 . . . . . 114 TRP N . 27869 1 1108 . 1 1 115 115 PRO HA H 1 4.109 0.003 . 1 . . . . . 115 PRO HA . 27869 1 1109 . 1 1 115 115 PRO HB2 H 1 2.326 0.002 . 2 . . . . . 115 PRO HB2 . 27869 1 1110 . 1 1 115 115 PRO HG2 H 1 2.059 0.002 . 2 . . . . . 115 PRO HG2 . 27869 1 1111 . 1 1 115 115 PRO HD2 H 1 3.469 0.002 . 2 . . . . . 115 PRO HD2 . 27869 1 1112 . 1 1 115 115 PRO HD3 H 1 4.121 0.002 . 2 . . . . . 115 PRO HD3 . 27869 1 1113 . 1 1 115 115 PRO C C 13 176.460 0.006 . 1 . . . . . 115 PRO C . 27869 1 1114 . 1 1 115 115 PRO CA C 13 65.277 0.043 . 1 . . . . . 115 PRO CA . 27869 1 1115 . 1 1 115 115 PRO CB C 13 30.901 0.050 . 1 . . . . . 115 PRO CB . 27869 1 1116 . 1 1 115 115 PRO CG C 13 28.255 0.026 . 1 . . . . . 115 PRO CG . 27869 1 1117 . 1 1 115 115 PRO CD C 13 50.214 0.058 . 1 . . . . . 115 PRO CD . 27869 1 1118 . 1 1 116 116 ASP H H 1 7.151 0.003 . 1 . . . . . 116 ASP HN . 27869 1 1119 . 1 1 116 116 ASP HA H 1 4.646 0.006 . 1 . . . . . 116 ASP HA . 27869 1 1120 . 1 1 116 116 ASP HB2 H 1 2.436 0.002 . 2 . . . . . 116 ASP HB2 . 27869 1 1121 . 1 1 116 116 ASP HB3 H 1 2.774 0.000 . 2 . . . . . 116 ASP HB3 . 27869 1 1122 . 1 1 116 116 ASP C C 13 175.616 0.001 . 1 . . . . . 116 ASP C . 27869 1 1123 . 1 1 116 116 ASP CA C 13 54.087 0.043 . 1 . . . . . 116 ASP CA . 27869 1 1124 . 1 1 116 116 ASP CB C 13 42.874 0.015 . 1 . . . . . 116 ASP CB . 27869 1 1125 . 1 1 116 116 ASP N N 15 111.211 0.045 . 1 . . . . . 116 ASP N . 27869 1 1126 . 1 1 117 117 ILE H H 1 7.119 0.003 . 1 . . . . . 117 ILE HN . 27869 1 1127 . 1 1 117 117 ILE HA H 1 4.140 0.002 . 1 . . . . . 117 ILE HA . 27869 1 1128 . 1 1 117 117 ILE HB H 1 1.309 0.002 . 1 . . . . . 117 ILE HB . 27869 1 1129 . 1 1 117 117 ILE HG12 H 1 1.434 0.004 . 2 . . . . . 117 ILE HG12 . 27869 1 1130 . 1 1 117 117 ILE HG13 H 1 1.481 0.002 . 2 . . . . . 117 ILE HG13 . 27869 1 1131 . 1 1 117 117 ILE HG21 H 1 0.761 0.003 . 1 . . . . . 117 ILE QG2 . 27869 1 1132 . 1 1 117 117 ILE HG22 H 1 0.761 0.003 . 1 . . . . . 117 ILE QG2 . 27869 1 1133 . 1 1 117 117 ILE HG23 H 1 0.761 0.003 . 1 . . . . . 117 ILE QG2 . 27869 1 1134 . 1 1 117 117 ILE HD11 H 1 0.533 0.000 . 1 . . . . . 117 ILE QD1 . 27869 1 1135 . 1 1 117 117 ILE HD12 H 1 0.533 0.000 . 1 . . . . . 117 ILE QD1 . 27869 1 1136 . 1 1 117 117 ILE HD13 H 1 0.533 0.000 . 1 . . . . . 117 ILE QD1 . 27869 1 1137 . 1 1 117 117 ILE C C 13 173.435 0.022 . 1 . . . . . 117 ILE C . 27869 1 1138 . 1 1 117 117 ILE CA C 13 61.672 0.041 . 1 . . . . . 117 ILE CA . 27869 1 1139 . 1 1 117 117 ILE CB C 13 39.653 0.091 . 1 . . . . . 117 ILE CB . 27869 1 1140 . 1 1 117 117 ILE CG1 C 13 31.506 0.043 . 1 . . . . . 117 ILE CG1 . 27869 1 1141 . 1 1 117 117 ILE CG2 C 13 15.839 0.045 . 1 . . . . . 117 ILE CG2 . 27869 1 1142 . 1 1 117 117 ILE CD1 C 13 13.333 0.023 . 1 . . . . . 117 ILE CD1 . 27869 1 1143 . 1 1 117 117 ILE N N 15 122.557 0.042 . 1 . . . . . 117 ILE N . 27869 1 1144 . 1 1 118 118 THR H H 1 8.150 0.006 . 1 . . . . . 118 THR HN . 27869 1 1145 . 1 1 118 118 THR HA H 1 4.519 0.000 . 1 . . . . . 118 THR HA . 27869 1 1146 . 1 1 118 118 THR HB H 1 4.588 0.004 . 1 . . . . . 118 THR HB . 27869 1 1147 . 1 1 118 118 THR C C 13 175.525 0.041 . 1 . . . . . 118 THR C . 27869 1 1148 . 1 1 118 118 THR CA C 13 59.987 0.058 . 1 . . . . . 118 THR CA . 27869 1 1149 . 1 1 118 118 THR CB C 13 72.144 0.047 . 1 . . . . . 118 THR CB . 27869 1 1150 . 1 1 118 118 THR N N 15 116.068 0.054 . 1 . . . . . 118 THR N . 27869 1 1151 . 1 1 119 119 LYS H H 1 9.309 0.003 . 1 . . . . . 119 LYS HN . 27869 1 1152 . 1 1 119 119 LYS HA H 1 3.882 0.002 . 1 . . . . . 119 LYS HA . 27869 1 1153 . 1 1 119 119 LYS C C 13 176.773 0.029 . 1 . . . . . 119 LYS C . 27869 1 1154 . 1 1 119 119 LYS CA C 13 58.104 0.029 . 1 . . . . . 119 LYS CA . 27869 1 1155 . 1 1 119 119 LYS CB C 13 32.423 0.000 . 1 . . . . . 119 LYS CB . 27869 1 1156 . 1 1 119 119 LYS CG C 13 23.602 0.000 . 1 . . . . . 119 LYS CG . 27869 1 1157 . 1 1 119 119 LYS N N 15 121.642 0.044 . 1 . . . . . 119 LYS N . 27869 1 1158 . 1 1 120 120 GLU H H 1 8.826 0.004 . 1 . . . . . 120 GLU HN . 27869 1 1159 . 1 1 120 120 GLU HA H 1 4.045 0.002 . 1 . . . . . 120 GLU HA . 27869 1 1160 . 1 1 120 120 GLU HB2 H 1 2.143 0.002 . 2 . . . . . 120 GLU HB2 . 27869 1 1161 . 1 1 120 120 GLU HG2 H 1 2.370 0.001 . 2 . . . . . 120 GLU HG2 . 27869 1 1162 . 1 1 120 120 GLU HG3 H 1 2.368 0.000 . 2 . . . . . 120 GLU HG3 . 27869 1 1163 . 1 1 120 120 GLU C C 13 179.567 0.016 . 1 . . . . . 120 GLU C . 27869 1 1164 . 1 1 120 120 GLU CA C 13 60.140 0.084 . 1 . . . . . 120 GLU CA . 27869 1 1165 . 1 1 120 120 GLU CB C 13 28.844 0.118 . 1 . . . . . 120 GLU CB . 27869 1 1166 . 1 1 120 120 GLU CG C 13 36.406 0.036 . 1 . . . . . 120 GLU CG . 27869 1 1167 . 1 1 120 120 GLU N N 15 117.112 0.027 . 1 . . . . . 120 GLU N . 27869 1 1168 . 1 1 121 121 GLU H H 1 7.369 0.004 . 1 . . . . . 121 GLU HN . 27869 1 1169 . 1 1 121 121 GLU HA H 1 3.983 0.003 . 1 . . . . . 121 GLU HA . 27869 1 1170 . 1 1 121 121 GLU HB2 H 1 1.792 0.000 . 2 . . . . . 121 GLU HB2 . 27869 1 1171 . 1 1 121 121 GLU HG2 H 1 2.208 0.003 . 2 . . . . . 121 GLU HG2 . 27869 1 1172 . 1 1 121 121 GLU C C 13 179.736 0.007 . 1 . . . . . 121 GLU C . 27869 1 1173 . 1 1 121 121 GLU CA C 13 58.885 0.045 . 1 . . . . . 121 GLU CA . 27869 1 1174 . 1 1 121 121 GLU CB C 13 30.462 0.072 . 1 . . . . . 121 GLU CB . 27869 1 1175 . 1 1 121 121 GLU CG C 13 38.051 0.036 . 1 . . . . . 121 GLU CG . 27869 1 1176 . 1 1 121 121 GLU N N 15 118.685 0.043 . 1 . . . . . 121 GLU N . 27869 1 1177 . 1 1 122 122 LEU H H 1 8.178 0.002 . 1 . . . . . 122 LEU HN . 27869 1 1178 . 1 1 122 122 LEU HA H 1 3.854 0.003 . 1 . . . . . 122 LEU HA . 27869 1 1179 . 1 1 122 122 LEU HB2 H 1 1.442 0.003 . 2 . . . . . 122 LEU HB2 . 27869 1 1180 . 1 1 122 122 LEU HB3 H 1 2.334 0.000 . 2 . . . . . 122 LEU HB3 . 27869 1 1181 . 1 1 122 122 LEU HG H 1 0.894 0.000 . 1 . . . . . 122 LEU HG . 27869 1 1182 . 1 1 122 122 LEU HD11 H 1 0.754 0.000 . 1 . . . . . 122 LEU QD1 . 27869 1 1183 . 1 1 122 122 LEU HD12 H 1 0.754 0.000 . 1 . . . . . 122 LEU QD1 . 27869 1 1184 . 1 1 122 122 LEU HD13 H 1 0.754 0.000 . 1 . . . . . 122 LEU QD1 . 27869 1 1185 . 1 1 122 122 LEU CA C 13 57.796 0.056 . 1 . . . . . 122 LEU CA . 27869 1 1186 . 1 1 122 122 LEU CB C 13 42.730 0.153 . 1 . . . . . 122 LEU CB . 27869 1 1187 . 1 1 122 122 LEU CG C 13 25.863 0.139 . 1 . . . . . 122 LEU CG . 27869 1 1188 . 1 1 122 122 LEU CD1 C 13 25.791 0.059 . 2 . . . . . 122 LEU CD1 . 27869 1 1189 . 1 1 122 122 LEU CD2 C 13 25.848 0.020 . 2 . . . . . 122 LEU CD2 . 27869 1 1190 . 1 1 122 122 LEU N N 15 120.218 0.049 . 1 . . . . . 122 LEU N . 27869 1 1191 . 1 1 123 123 ASN H H 1 8.457 0.009 . 1 . . . . . 123 ASN HN . 27869 1 1192 . 1 1 123 123 ASN HB2 H 1 2.989 0.000 . 2 . . . . . 123 ASN HB2 . 27869 1 1193 . 1 1 123 123 ASN HB3 H 1 3.099 0.000 . 2 . . . . . 123 ASN HB3 . 27869 1 1194 . 1 1 123 123 ASN C C 13 175.309 0.016 . 1 . . . . . 123 ASN C . 27869 1 1195 . 1 1 123 123 ASN CA C 13 54.784 0.013 . 1 . . . . . 123 ASN CA . 27869 1 1196 . 1 1 123 123 ASN CB C 13 38.258 0.013 . 1 . . . . . 123 ASN CB . 27869 1 1197 . 1 1 123 123 ASN N N 15 116.940 0.063 . 1 . . . . . 123 ASN N . 27869 1 1198 . 1 1 124 124 ALA H H 1 7.210 0.001 . 1 . . . . . 124 ALA HN . 27869 1 1199 . 1 1 124 124 ALA HA H 1 4.363 0.000 . 1 . . . . . 124 ALA HA . 27869 1 1200 . 1 1 124 124 ALA HB1 H 1 1.554 0.000 . 1 . . . . . 124 ALA QB . 27869 1 1201 . 1 1 124 124 ALA HB2 H 1 1.554 0.000 . 1 . . . . . 124 ALA QB . 27869 1 1202 . 1 1 124 124 ALA HB3 H 1 1.554 0.000 . 1 . . . . . 124 ALA QB . 27869 1 1203 . 1 1 124 124 ALA C C 13 176.073 0.000 . 1 . . . . . 124 ALA C . 27869 1 1204 . 1 1 124 124 ALA CA C 13 51.976 0.024 . 1 . . . . . 124 ALA CA . 27869 1 1205 . 1 1 124 124 ALA CB C 13 19.240 0.060 . 1 . . . . . 124 ALA CB . 27869 1 1206 . 1 1 124 124 ALA N N 15 119.147 0.060 . 1 . . . . . 124 ALA N . 27869 1 1207 . 1 1 125 125 ILE H H 1 7.203 0.004 . 1 . . . . . 125 ILE HN . 27869 1 1208 . 1 1 125 125 ILE HB H 1 1.960 0.003 . 1 . . . . . 125 ILE HB . 27869 1 1209 . 1 1 125 125 ILE HG12 H 1 1.045 0.000 . 2 . . . . . 125 ILE HG12 . 27869 1 1210 . 1 1 125 125 ILE HG13 H 1 1.603 0.001 . 2 . . . . . 125 ILE HG13 . 27869 1 1211 . 1 1 125 125 ILE HG21 H 1 0.919 0.002 . 1 . . . . . 125 ILE QG2 . 27869 1 1212 . 1 1 125 125 ILE HG22 H 1 0.919 0.002 . 1 . . . . . 125 ILE QG2 . 27869 1 1213 . 1 1 125 125 ILE HG23 H 1 0.919 0.002 . 1 . . . . . 125 ILE QG2 . 27869 1 1214 . 1 1 125 125 ILE HD11 H 1 0.566 0.002 . 1 . . . . . 125 ILE QD1 . 27869 1 1215 . 1 1 125 125 ILE HD12 H 1 0.566 0.002 . 1 . . . . . 125 ILE QD1 . 27869 1 1216 . 1 1 125 125 ILE HD13 H 1 0.566 0.002 . 1 . . . . . 125 ILE QD1 . 27869 1 1217 . 1 1 125 125 ILE C C 13 176.088 0.015 . 1 . . . . . 125 ILE C . 27869 1 1218 . 1 1 125 125 ILE CA C 13 60.575 0.056 . 1 . . . . . 125 ILE CA . 27869 1 1219 . 1 1 125 125 ILE CB C 13 36.143 0.061 . 1 . . . . . 125 ILE CB . 27869 1 1220 . 1 1 125 125 ILE CG1 C 13 27.351 0.064 . 1 . . . . . 125 ILE CG1 . 27869 1 1221 . 1 1 125 125 ILE CG2 C 13 17.278 0.034 . 1 . . . . . 125 ILE CG2 . 27869 1 1222 . 1 1 125 125 ILE CD1 C 13 12.407 0.035 . 1 . . . . . 125 ILE CD1 . 27869 1 1223 . 1 1 125 125 ILE N N 15 119.633 0.030 . 1 . . . . . 125 ILE N . 27869 1 1224 . 1 1 126 126 THR H H 1 8.176 0.002 . 1 . . . . . 126 THR HN . 27869 1 1225 . 1 1 126 126 THR HA H 1 4.228 0.001 . 1 . . . . . 126 THR HA . 27869 1 1226 . 1 1 126 126 THR HB H 1 4.167 0.000 . 1 . . . . . 126 THR HB . 27869 1 1227 . 1 1 126 126 THR C C 13 175.617 0.023 . 1 . . . . . 126 THR C . 27869 1 1228 . 1 1 126 126 THR CA C 13 63.546 0.040 . 1 . . . . . 126 THR CA . 27869 1 1229 . 1 1 126 126 THR CB C 13 68.315 0.027 . 1 . . . . . 126 THR CB . 27869 1 1230 . 1 1 126 126 THR CG2 C 13 21.567 0.000 . 1 . . . . . 126 THR CG . 27869 1 1231 . 1 1 126 126 THR N N 15 120.187 0.060 . 1 . . . . . 126 THR N . 27869 1 1232 . 1 1 127 127 VAL H H 1 6.888 0.004 . 1 . . . . . 127 VAL HN . 27869 1 1233 . 1 1 127 127 VAL HA H 1 2.087 0.003 . 1 . . . . . 127 VAL HA . 27869 1 1234 . 1 1 127 127 VAL HG11 H 1 0.844 0.001 . 1 . . . . . 127 VAL QG1 . 27869 1 1235 . 1 1 127 127 VAL HG12 H 1 0.844 0.001 . 1 . . . . . 127 VAL QG1 . 27869 1 1236 . 1 1 127 127 VAL HG13 H 1 0.844 0.001 . 1 . . . . . 127 VAL QG1 . 27869 1 1237 . 1 1 127 127 VAL HG21 H 1 -0.130 0.000 . 1 . . . . . 127 VAL QG2 . 27869 1 1238 . 1 1 127 127 VAL HG22 H 1 -0.130 0.000 . 1 . . . . . 127 VAL QG2 . 27869 1 1239 . 1 1 127 127 VAL HG23 H 1 -0.130 0.000 . 1 . . . . . 127 VAL QG2 . 27869 1 1240 . 1 1 127 127 VAL C C 13 174.729 0.019 . 1 . . . . . 127 VAL C . 27869 1 1241 . 1 1 127 127 VAL CA C 13 59.793 0.050 . 1 . . . . . 127 VAL CA . 27869 1 1242 . 1 1 127 127 VAL CB C 13 32.889 0.125 . 1 . . . . . 127 VAL CB . 27869 1 1243 . 1 1 127 127 VAL CG1 C 13 21.999 0.051 . 2 . . . . . 127 VAL CG1 . 27869 1 1244 . 1 1 127 127 VAL CG2 C 13 19.185 0.065 . 2 . . . . . 127 VAL CG2 . 27869 1 1245 . 1 1 127 127 VAL N N 15 110.453 0.017 . 1 . . . . . 127 VAL N . 27869 1 1246 . 1 1 128 128 THR H H 1 8.737 0.006 . 1 . . . . . 128 THR HN . 27869 1 1247 . 1 1 128 128 THR HA H 1 4.003 0.003 . 1 . . . . . 128 THR HA . 27869 1 1248 . 1 1 128 128 THR HB H 1 4.253 0.000 . 1 . . . . . 128 THR HB . 27869 1 1249 . 1 1 128 128 THR C C 13 175.855 0.015 . 1 . . . . . 128 THR C . 27869 1 1250 . 1 1 128 128 THR CA C 13 65.559 0.041 . 1 . . . . . 128 THR CA . 27869 1 1251 . 1 1 128 128 THR CB C 13 69.325 0.032 . 1 . . . . . 128 THR CB . 27869 1 1252 . 1 1 128 128 THR N N 15 118.024 0.094 . 1 . . . . . 128 THR N . 27869 1 1253 . 1 1 129 129 TYR H H 1 9.063 0.005 . 1 . . . . . 129 TYR HN . 27869 1 1254 . 1 1 129 129 TYR HA H 1 3.575 0.000 . 1 . . . . . 129 TYR HA . 27869 1 1255 . 1 1 129 129 TYR HB2 H 1 2.776 0.002 . 2 . . . . . 129 TYR HB2 . 27869 1 1256 . 1 1 129 129 TYR HB3 H 1 2.850 0.005 . 2 . . . . . 129 TYR HB3 . 27869 1 1257 . 1 1 129 129 TYR C C 13 179.435 0.000 . 1 . . . . . 129 TYR C . 27869 1 1258 . 1 1 129 129 TYR CA C 13 61.679 0.005 . 1 . . . . . 129 TYR CA . 27869 1 1259 . 1 1 129 129 TYR CB C 13 38.624 0.010 . 1 . . . . . 129 TYR CB . 27869 1 1260 . 1 1 129 129 TYR N N 15 136.540 0.000 . 1 . . . . . 129 TYR N . 27869 1 1261 . 2 2 1 1 HEM HAD H 1 2.099 0.001 . 2 . . . . . 20 CYS HA62 . 27869 1 1262 . 2 2 1 1 HEM HADA H 1 9.966 0.009 . 2 . . . . . 20 CYS HA63 . 27869 1 1263 . 2 2 1 1 HEM HAA H 1 9.674 0.010 . 2 . . . . . 20 CYS HA72 . 27869 1 1264 . 2 2 1 1 HEM HAAA H 1 11.892 0.017 . 2 . . . . . 20 CYS HA73 . 27869 1 1265 . 2 2 1 1 HEM HBD H 1 -0.886 0.002 . 2 . . . . . 20 CYS HB62 . 27869 1 1266 . 2 2 1 1 HEM HBDA H 1 2.551 0.003 . 2 . . . . . 20 CYS HB63 . 27869 1 1267 . 2 2 1 1 HEM HBA H 1 0.607 0.001 . 2 . . . . . 20 CYS HB72 . 27869 1 1268 . 2 2 1 1 HEM HBAA H 1 0.369 0.002 . 2 . . . . . 20 CYS HB73 . 27869 1 1269 . 2 2 1 1 HEM HDM H 1 7.248 0.002 . 1 . . . . . 20 CYS QDM . 27869 1 1270 . 2 2 1 1 HEM HMB H 1 15.615 0.004 . 1 . . . . . 20 CYS QM1 . 27869 1 1271 . 2 2 1 1 HEM HMBA H 1 15.615 0.004 . 1 . . . . . 20 CYS QM1 . 27869 1 1272 . 2 2 1 1 HEM HMBB H 1 15.615 0.004 . 1 . . . . . 20 CYS QM1 . 27869 1 1273 . 2 2 1 1 HEM HMC H 1 22.968 0.002 . 1 . . . . . 20 CYS QM3 . 27869 1 1274 . 2 2 1 1 HEM HMCA H 1 22.968 0.002 . 1 . . . . . 20 CYS QM3 . 27869 1 1275 . 2 2 1 1 HEM HMCB H 1 22.968 0.002 . 1 . . . . . 20 CYS QM3 . 27869 1 1276 . 2 2 1 1 HEM HMD H 1 18.545 0.011 . 1 . . . . . 20 CYS QM5 . 27869 1 1277 . 2 2 1 1 HEM HMDA H 1 18.545 0.011 . 1 . . . . . 20 CYS QM5 . 27869 1 1278 . 2 2 1 1 HEM HMDB H 1 18.545 0.011 . 1 . . . . . 20 CYS QM5 . 27869 1 1279 . 2 2 1 1 HEM HMA H 1 25.918 0.008 . 1 . . . . . 20 CYS QM8 . 27869 1 1280 . 2 2 1 1 HEM HMAA H 1 25.918 0.008 . 1 . . . . . 20 CYS QM8 . 27869 1 1281 . 2 2 1 1 HEM HMAB H 1 25.918 0.008 . 1 . . . . . 20 CYS QM8 . 27869 1 1282 . 2 2 1 1 HEM HBB H 1 0.278 0.001 . 1 . . . . . 20 CYS QT2 . 27869 1 1283 . 2 2 1 1 HEM HBBA H 1 0.278 0.001 . 1 . . . . . 20 CYS QT2 . 27869 1 1284 . 2 2 1 1 HEM HBC H 1 1.076 0.003 . 1 . . . . . 20 CYS QT4 . 27869 1 1285 . 2 2 1 1 HEM HBCA H 1 1.076 0.003 . 1 . . . . . 20 CYS QT4 . 27869 1 stop_ save_