data_34460 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34460 _Entry.Title ; Cytochrome C from Thioalkalivibrio paradoxus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-27 _Entry.Accession_date 2019-11-27 _Entry.Last_release_date 2019-12-09 _Entry.Original_release_date 2019-12-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34460 stop_ 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 E. Bocharov E. V. . . 34460 2 D. Altukhov D. A. . . 34460 3 V. Timofeev V. I. . . 34460 4 N. Dergousova N. I. . . 34460 5 T. Rakitina T. V. . . 34460 6 T. Tikhonova T. V. . . 34460 7 V. Popov V. O. . . 34460 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cytochrome . 34460 'electron transport' . 34460 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34460 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 287 34460 '15N chemical shifts' 106 34460 '1H chemical shifts' 306 34460 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 1 . . 2020-12-14 . original BMRB . 34460 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TK0 . 34460 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34460 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cytochrome C from Thioalkalivibrio paradoxus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 E. Bocharov E. V. . . 34460 1 2 D. Altukhov D. A. . . 34460 1 3 V. Timofeev V. I. . . 34460 1 4 N. Dergousova N. I. . . 34460 1 5 T. Rakitina T. V. . . 34460 1 6 T. Tikhonova T. V. . . 34460 1 7 V. Popov V. O. . . 34460 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34460 _Assembly.ID 1 _Assembly.Name 'Cytochrome c, mono-and diheme variants family' _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 entity_1 1 $entity_1 A X yes . . . . . . 34460 1 2 entity_2 2 $entity_HEC B X no . . . . . . 34460 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 CYS 55 55 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . . . 34460 1 2 covalent single . 1 . 1 CYS 58 58 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . . . 34460 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34460 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDIGINSDPHPPHHHDHHGH GSGWEVPEAEIHRENPIPPD ARSLDQGGVLYAEHCVRCHG ETLRGDGPDAHDLDPPVADL VEHAPHHSDGDLAYRVRIGR GPMPGFGDALDERDIWDLVN FMRDRAQGAALAGTNGHSPD HAAGDHHHGDHHH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 153 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16737.066 _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 . MET . 34460 1 2 . ASP . 34460 1 3 . ILE . 34460 1 4 . GLY . 34460 1 5 . ILE . 34460 1 6 . ASN . 34460 1 7 . SER . 34460 1 8 . ASP . 34460 1 9 . PRO . 34460 1 10 . HIS . 34460 1 11 . PRO . 34460 1 12 . PRO . 34460 1 13 . HIS . 34460 1 14 . HIS . 34460 1 15 . HIS . 34460 1 16 . ASP . 34460 1 17 . HIS . 34460 1 18 . HIS . 34460 1 19 . GLY . 34460 1 20 . HIS . 34460 1 21 . GLY . 34460 1 22 . SER . 34460 1 23 . GLY . 34460 1 24 . TRP . 34460 1 25 . GLU . 34460 1 26 . VAL . 34460 1 27 . PRO . 34460 1 28 . GLU . 34460 1 29 . ALA . 34460 1 30 . GLU . 34460 1 31 . ILE . 34460 1 32 . HIS . 34460 1 33 . ARG . 34460 1 34 . GLU . 34460 1 35 . ASN . 34460 1 36 . PRO . 34460 1 37 . ILE . 34460 1 38 . PRO . 34460 1 39 . PRO . 34460 1 40 . ASP . 34460 1 41 . ALA . 34460 1 42 . ARG . 34460 1 43 . SER . 34460 1 44 . LEU . 34460 1 45 . ASP . 34460 1 46 . GLN . 34460 1 47 . GLY . 34460 1 48 . GLY . 34460 1 49 . VAL . 34460 1 50 . LEU . 34460 1 51 . TYR . 34460 1 52 . ALA . 34460 1 53 . GLU . 34460 1 54 . HIS . 34460 1 55 . CYS . 34460 1 56 . VAL . 34460 1 57 . ARG . 34460 1 58 . CYS . 34460 1 59 . HIS . 34460 1 60 . GLY . 34460 1 61 . GLU . 34460 1 62 . THR . 34460 1 63 . LEU . 34460 1 64 . ARG . 34460 1 65 . GLY . 34460 1 66 . ASP . 34460 1 67 . GLY . 34460 1 68 . PRO . 34460 1 69 . ASP . 34460 1 70 . ALA . 34460 1 71 . HIS . 34460 1 72 . ASP . 34460 1 73 . LEU . 34460 1 74 . ASP . 34460 1 75 . PRO . 34460 1 76 . PRO . 34460 1 77 . VAL . 34460 1 78 . ALA . 34460 1 79 . ASP . 34460 1 80 . LEU . 34460 1 81 . VAL . 34460 1 82 . GLU . 34460 1 83 . HIS . 34460 1 84 . ALA . 34460 1 85 . PRO . 34460 1 86 . HIS . 34460 1 87 . HIS . 34460 1 88 . SER . 34460 1 89 . ASP . 34460 1 90 . GLY . 34460 1 91 . ASP . 34460 1 92 . LEU . 34460 1 93 . ALA . 34460 1 94 . TYR . 34460 1 95 . ARG . 34460 1 96 . VAL . 34460 1 97 . ARG . 34460 1 98 . ILE . 34460 1 99 . GLY . 34460 1 100 . ARG . 34460 1 101 . GLY . 34460 1 102 . PRO . 34460 1 103 . MET . 34460 1 104 . PRO . 34460 1 105 . GLY . 34460 1 106 . PHE . 34460 1 107 . GLY . 34460 1 108 . ASP . 34460 1 109 . ALA . 34460 1 110 . LEU . 34460 1 111 . ASP . 34460 1 112 . GLU . 34460 1 113 . ARG . 34460 1 114 . ASP . 34460 1 115 . ILE . 34460 1 116 . TRP . 34460 1 117 . ASP . 34460 1 118 . LEU . 34460 1 119 . VAL . 34460 1 120 . ASN . 34460 1 121 . PHE . 34460 1 122 . MET . 34460 1 123 . ARG . 34460 1 124 . ASP . 34460 1 125 . ARG . 34460 1 126 . ALA . 34460 1 127 . GLN . 34460 1 128 . GLY . 34460 1 129 . ALA . 34460 1 130 . ALA . 34460 1 131 . LEU . 34460 1 132 . ALA . 34460 1 133 . GLY . 34460 1 134 . THR . 34460 1 135 . ASN . 34460 1 136 . GLY . 34460 1 137 . HIS . 34460 1 138 . SER . 34460 1 139 . PRO . 34460 1 140 . ASP . 34460 1 141 . HIS . 34460 1 142 . ALA . 34460 1 143 . ALA . 34460 1 144 . GLY . 34460 1 145 . ASP . 34460 1 146 . HIS . 34460 1 147 . HIS . 34460 1 148 . HIS . 34460 1 149 . GLY . 34460 1 150 . ASP . 34460 1 151 . HIS . 34460 1 152 . HIS . 34460 1 153 . HIS . 34460 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 . MET 1 1 34460 1 . ASP 2 2 34460 1 . ILE 3 3 34460 1 . GLY 4 4 34460 1 . ILE 5 5 34460 1 . ASN 6 6 34460 1 . SER 7 7 34460 1 . ASP 8 8 34460 1 . PRO 9 9 34460 1 . HIS 10 10 34460 1 . PRO 11 11 34460 1 . PRO 12 12 34460 1 . HIS 13 13 34460 1 . HIS 14 14 34460 1 . HIS 15 15 34460 1 . ASP 16 16 34460 1 . HIS 17 17 34460 1 . HIS 18 18 34460 1 . GLY 19 19 34460 1 . HIS 20 20 34460 1 . GLY 21 21 34460 1 . SER 22 22 34460 1 . GLY 23 23 34460 1 . TRP 24 24 34460 1 . GLU 25 25 34460 1 . VAL 26 26 34460 1 . PRO 27 27 34460 1 . GLU 28 28 34460 1 . ALA 29 29 34460 1 . GLU 30 30 34460 1 . ILE 31 31 34460 1 . HIS 32 32 34460 1 . ARG 33 33 34460 1 . GLU 34 34 34460 1 . ASN 35 35 34460 1 . PRO 36 36 34460 1 . ILE 37 37 34460 1 . PRO 38 38 34460 1 . PRO 39 39 34460 1 . ASP 40 40 34460 1 . ALA 41 41 34460 1 . ARG 42 42 34460 1 . SER 43 43 34460 1 . LEU 44 44 34460 1 . ASP 45 45 34460 1 . GLN 46 46 34460 1 . GLY 47 47 34460 1 . GLY 48 48 34460 1 . VAL 49 49 34460 1 . LEU 50 50 34460 1 . TYR 51 51 34460 1 . ALA 52 52 34460 1 . GLU 53 53 34460 1 . HIS 54 54 34460 1 . CYS 55 55 34460 1 . VAL 56 56 34460 1 . ARG 57 57 34460 1 . CYS 58 58 34460 1 . HIS 59 59 34460 1 . GLY 60 60 34460 1 . GLU 61 61 34460 1 . THR 62 62 34460 1 . LEU 63 63 34460 1 . ARG 64 64 34460 1 . GLY 65 65 34460 1 . ASP 66 66 34460 1 . GLY 67 67 34460 1 . PRO 68 68 34460 1 . ASP 69 69 34460 1 . ALA 70 70 34460 1 . HIS 71 71 34460 1 . ASP 72 72 34460 1 . LEU 73 73 34460 1 . ASP 74 74 34460 1 . PRO 75 75 34460 1 . PRO 76 76 34460 1 . VAL 77 77 34460 1 . ALA 78 78 34460 1 . ASP 79 79 34460 1 . LEU 80 80 34460 1 . VAL 81 81 34460 1 . GLU 82 82 34460 1 . HIS 83 83 34460 1 . ALA 84 84 34460 1 . PRO 85 85 34460 1 . HIS 86 86 34460 1 . HIS 87 87 34460 1 . SER 88 88 34460 1 . ASP 89 89 34460 1 . GLY 90 90 34460 1 . ASP 91 91 34460 1 . LEU 92 92 34460 1 . ALA 93 93 34460 1 . TYR 94 94 34460 1 . ARG 95 95 34460 1 . VAL 96 96 34460 1 . ARG 97 97 34460 1 . ILE 98 98 34460 1 . GLY 99 99 34460 1 . ARG 100 100 34460 1 . GLY 101 101 34460 1 . PRO 102 102 34460 1 . MET 103 103 34460 1 . PRO 104 104 34460 1 . GLY 105 105 34460 1 . PHE 106 106 34460 1 . GLY 107 107 34460 1 . ASP 108 108 34460 1 . ALA 109 109 34460 1 . LEU 110 110 34460 1 . ASP 111 111 34460 1 . GLU 112 112 34460 1 . ARG 113 113 34460 1 . ASP 114 114 34460 1 . ILE 115 115 34460 1 . TRP 116 116 34460 1 . ASP 117 117 34460 1 . LEU 118 118 34460 1 . VAL 119 119 34460 1 . ASN 120 120 34460 1 . PHE 121 121 34460 1 . MET 122 122 34460 1 . ARG 123 123 34460 1 . ASP 124 124 34460 1 . ARG 125 125 34460 1 . ALA 126 126 34460 1 . GLN 127 127 34460 1 . GLY 128 128 34460 1 . ALA 129 129 34460 1 . ALA 130 130 34460 1 . LEU 131 131 34460 1 . ALA 132 132 34460 1 . GLY 133 133 34460 1 . THR 134 134 34460 1 . ASN 135 135 34460 1 . GLY 136 136 34460 1 . HIS 137 137 34460 1 . SER 138 138 34460 1 . PRO 139 139 34460 1 . ASP 140 140 34460 1 . HIS 141 141 34460 1 . ALA 142 142 34460 1 . ALA 143 143 34460 1 . GLY 144 144 34460 1 . ASP 145 145 34460 1 . HIS 146 146 34460 1 . HIS 147 147 34460 1 . HIS 148 148 34460 1 . GLY 149 149 34460 1 . ASP 150 150 34460 1 . HIS 151 151 34460 1 . HIS 152 152 34460 1 . HIS 153 153 34460 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 34460 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name entity_HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 618.503 _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 'HEME C' BMRB 34460 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 34460 2 HEC 'Three letter code' 34460 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 HEC $chem_comp_HEC 34460 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 34460 _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 $entity_1 . 1255043 organism . 'Thioalkalivibrio nitratireducens DSM 14787' 'Thioalkalivibrio nitratireducens DSM 14787' . . Bacteria . Thioalkalivibrio nitratireducens . . . . . . . . . . . TVNIR_2751 . 34460 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 34460 _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 $entity_1 . 'recombinant technology' 'Thioalkalivibrio paradoxus' . . 108010 Thioalkalivibrio paradoxus . . . . . . . . . . 34460 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 34460 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 34460 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34460 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 34460 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 34460 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 34460 HEC ; 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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; InChI InChI 1.03 34460 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 34460 HEC 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 ; {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron ; 'SYSTEMATIC NAME' ACDLabs 10.04 34460 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 34460 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 34460 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 34460 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 34460 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 34460 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 34460 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 34460 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 34460 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 34460 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 34460 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 34460 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 34460 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 34460 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 34460 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 34460 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 34460 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 34460 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 34460 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 34460 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 34460 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 34460 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 34460 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 34460 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 34460 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 34460 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 34460 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 34460 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 34460 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 34460 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 34460 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 34460 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 34460 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 34460 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 34460 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 34460 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 34460 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 34460 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 34460 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 34460 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 34460 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 34460 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 34460 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 34460 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 34460 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 34460 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 34460 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 34460 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 34460 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 34460 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 34460 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 34460 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 34460 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 34460 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 34460 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 34460 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 34460 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 34460 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 34460 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 34460 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 34460 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 34460 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 34460 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 34460 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 34460 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 34460 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 34460 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 34460 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 34460 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 34460 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 34460 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 34460 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 34460 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 34460 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 34460 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 34460 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 34460 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 34460 HEC 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 FE NA no N 1 . 34460 HEC 2 . SING FE NB no N 2 . 34460 HEC 3 . SING FE NC no N 3 . 34460 HEC 4 . SING FE ND no N 4 . 34460 HEC 5 . DOUB CHA C1A no N 5 . 34460 HEC 6 . SING CHA C4D no N 6 . 34460 HEC 7 . SING CHA HHA no N 7 . 34460 HEC 8 . DOUB CHB C4A no N 8 . 34460 HEC 9 . SING CHB C1B no N 9 . 34460 HEC 10 . SING CHB HHB no N 10 . 34460 HEC 11 . DOUB CHC C4B no N 11 . 34460 HEC 12 . SING CHC C1C no N 12 . 34460 HEC 13 . SING CHC HHC no N 13 . 34460 HEC 14 . DOUB CHD C4C no N 14 . 34460 HEC 15 . SING CHD C1D no N 15 . 34460 HEC 16 . SING CHD HHD no N 16 . 34460 HEC 17 . SING NA C1A yes N 17 . 34460 HEC 18 . SING NA C4A yes N 18 . 34460 HEC 19 . SING C1A C2A yes N 19 . 34460 HEC 20 . DOUB C2A C3A yes N 20 . 34460 HEC 21 . SING C2A CAA no N 21 . 34460 HEC 22 . SING C3A C4A yes N 22 . 34460 HEC 23 . SING C3A CMA no N 23 . 34460 HEC 24 . SING CMA HMA1 no N 24 . 34460 HEC 25 . SING CMA HMA2 no N 25 . 34460 HEC 26 . SING CMA HMA3 no N 26 . 34460 HEC 27 . SING CAA CBA no N 27 . 34460 HEC 28 . SING CAA HAA1 no N 28 . 34460 HEC 29 . SING CAA HAA2 no N 29 . 34460 HEC 30 . SING CBA CGA no N 30 . 34460 HEC 31 . SING CBA HBA1 no N 31 . 34460 HEC 32 . SING CBA HBA2 no N 32 . 34460 HEC 33 . DOUB CGA O1A no N 33 . 34460 HEC 34 . SING CGA O2A no N 34 . 34460 HEC 35 . SING O2A H2A no N 35 . 34460 HEC 36 . SING NB C1B yes N 36 . 34460 HEC 37 . SING NB C4B yes N 37 . 34460 HEC 38 . DOUB C1B C2B yes N 38 . 34460 HEC 39 . SING C2B C3B yes N 39 . 34460 HEC 40 . SING C2B CMB no N 40 . 34460 HEC 41 . SING C3B C4B yes N 41 . 34460 HEC 42 . DOUB C3B CAB no E 42 . 34460 HEC 43 . SING CMB HMB1 no N 43 . 34460 HEC 44 . SING CMB HMB2 no N 44 . 34460 HEC 45 . SING CMB HMB3 no N 45 . 34460 HEC 46 . SING CAB CBB no N 46 . 34460 HEC 47 . SING CAB HAB no N 47 . 34460 HEC 48 . SING CBB HBB1 no N 48 . 34460 HEC 49 . SING CBB HBB2 no N 49 . 34460 HEC 50 . SING CBB HBB3 no N 50 . 34460 HEC 51 . SING NC C1C yes N 51 . 34460 HEC 52 . SING NC C4C yes N 52 . 34460 HEC 53 . DOUB C1C C2C yes N 53 . 34460 HEC 54 . SING C2C C3C yes N 54 . 34460 HEC 55 . SING C2C CMC no N 55 . 34460 HEC 56 . SING C3C C4C yes N 56 . 34460 HEC 57 . DOUB C3C CAC no E 57 . 34460 HEC 58 . SING CMC HMC1 no N 58 . 34460 HEC 59 . SING CMC HMC2 no N 59 . 34460 HEC 60 . SING CMC HMC3 no N 60 . 34460 HEC 61 . SING CAC CBC no N 61 . 34460 HEC 62 . SING CAC HAC no N 62 . 34460 HEC 63 . SING CBC HBC1 no N 63 . 34460 HEC 64 . SING CBC HBC2 no N 64 . 34460 HEC 65 . SING CBC HBC3 no N 65 . 34460 HEC 66 . SING ND C1D yes N 66 . 34460 HEC 67 . SING ND C4D yes N 67 . 34460 HEC 68 . DOUB C1D C2D yes N 68 . 34460 HEC 69 . SING C2D C3D yes N 69 . 34460 HEC 70 . SING C2D CMD no N 70 . 34460 HEC 71 . DOUB C3D C4D yes N 71 . 34460 HEC 72 . SING C3D CAD no N 72 . 34460 HEC 73 . SING CMD HMD1 no N 73 . 34460 HEC 74 . SING CMD HMD2 no N 74 . 34460 HEC 75 . SING CMD HMD3 no N 75 . 34460 HEC 76 . SING CAD CBD no N 76 . 34460 HEC 77 . SING CAD HAD1 no N 77 . 34460 HEC 78 . SING CAD HAD2 no N 78 . 34460 HEC 79 . SING CBD CGD no N 79 . 34460 HEC 80 . SING CBD HBD1 no N 80 . 34460 HEC 81 . SING CBD HBD2 no N 81 . 34460 HEC 82 . DOUB CGD O1D no N 82 . 34460 HEC 83 . SING CGD O2D no N 83 . 34460 HEC 84 . SING O2D H2D no N 84 . 34460 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34460 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 % [U-2H] D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 34460 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 34460 1 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 34460 _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' 0.375 . M 34460 1 pH 6.7 . pH 34460 1 pressure 1 . atm 34460 1 temperature 303 . K 34460 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34460 _Software.ID 1 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Herman Berendsen's group, department of Biophysical Chemistry of Groningen University" . . 34460 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34460 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34460 _Software.ID 2 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34460 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34460 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34460 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34460 _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 NMR_spectrometer_1 Agilent 'Uniform NMR System' . 700 . . . 34460 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 34460 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34460 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34460 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34460 _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 0.000 internal indirect 0.25144953 . . . . . 34460 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34460 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34460 _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 $chem_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' . . . 34460 1 2 '2D 1H-15N HSQC' . . . 34460 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3 3 ILE H H 1 8.200 0.020 . . . . . . X 3 ILE H . 34460 1 2 . 1 . 1 3 3 ILE HA H 1 4.223 0.020 . . . . . . X 3 ILE HA . 34460 1 3 . 1 . 1 3 3 ILE HB H 1 1.848 0.020 . . . . . . X 3 ILE HB . 34460 1 4 . 1 . 1 3 3 ILE C C 13 173.963 0.400 . . . . . . X 3 ILE C . 34460 1 5 . 1 . 1 3 3 ILE CA C 13 59.641 0.400 . . . . . . X 3 ILE CA . 34460 1 6 . 1 . 1 3 3 ILE CB C 13 37.005 0.400 . . . . . . X 3 ILE CB . 34460 1 7 . 1 . 1 3 3 ILE N N 15 121.016 0.400 . . . . . . X 3 ILE N . 34460 1 8 . 1 . 1 4 4 GLY H H 1 8.432 0.020 . . . . . . X 4 GLY H . 34460 1 9 . 1 . 1 4 4 GLY HA2 H 1 3.992 0.020 . . . . . . X 4 GLY HA2 . 34460 1 10 . 1 . 1 4 4 GLY HA3 H 1 3.786 0.020 . . . . . . X 4 GLY HA3 . 34460 1 11 . 1 . 1 4 4 GLY C C 13 171.460 0.400 . . . . . . X 4 GLY C . 34460 1 12 . 1 . 1 4 4 GLY CA C 13 43.667 0.400 . . . . . . X 4 GLY CA . 34460 1 13 . 1 . 1 4 4 GLY N N 15 112.321 0.400 . . . . . . X 4 GLY N . 34460 1 14 . 1 . 1 5 5 ILE H H 1 7.884 0.020 . . . . . . X 5 ILE H . 34460 1 15 . 1 . 1 5 5 ILE HA H 1 4.146 0.020 . . . . . . X 5 ILE HA . 34460 1 16 . 1 . 1 5 5 ILE HB H 1 1.784 0.020 . . . . . . X 5 ILE HB . 34460 1 17 . 1 . 1 5 5 ILE C C 13 173.319 0.400 . . . . . . X 5 ILE C . 34460 1 18 . 1 . 1 5 5 ILE CA C 13 59.420 0.400 . . . . . . X 5 ILE CA . 34460 1 19 . 1 . 1 5 5 ILE CB C 13 37.005 0.400 . . . . . . X 5 ILE CB . 34460 1 20 . 1 . 1 5 5 ILE N N 15 119.504 0.400 . . . . . . X 5 ILE N . 34460 1 21 . 1 . 1 6 6 ASN H H 1 8.468 0.020 . . . . . . X 6 ASN H . 34460 1 22 . 1 . 1 6 6 ASN CB C 13 37.575 0.400 . . . . . . X 6 ASN CB . 34460 1 23 . 1 . 1 6 6 ASN N N 15 122.366 0.400 . . . . . . X 6 ASN N . 34460 1 24 . 1 . 1 24 24 TRP H H 1 8.399 0.020 . . . . . . X 24 TRP H . 34460 1 25 . 1 . 1 24 24 TRP HA H 1 4.480 0.020 . . . . . . X 24 TRP HA . 34460 1 26 . 1 . 1 24 24 TRP HB2 H 1 2.671 0.020 . . . . . . X 24 TRP HB2 . 34460 1 27 . 1 . 1 24 24 TRP HB3 H 1 2.671 0.020 . . . . . . X 24 TRP HB3 . 34460 1 28 . 1 . 1 24 24 TRP C C 13 173.246 0.400 . . . . . . X 24 TRP C . 34460 1 29 . 1 . 1 24 24 TRP CA C 13 55.812 0.400 . . . . . . X 24 TRP CA . 34460 1 30 . 1 . 1 24 24 TRP CB C 13 27.689 0.400 . . . . . . X 24 TRP CB . 34460 1 31 . 1 . 1 24 24 TRP N N 15 122.515 0.400 . . . . . . X 24 TRP N . 34460 1 32 . 1 . 1 25 25 GLU H H 1 8.952 0.020 . . . . . . X 25 GLU H . 34460 1 33 . 1 . 1 25 25 GLU HA H 1 4.394 0.020 . . . . . . X 25 GLU HA . 34460 1 34 . 1 . 1 25 25 GLU C C 13 172.280 0.400 . . . . . . X 25 GLU C . 34460 1 35 . 1 . 1 25 25 GLU CA C 13 54.160 0.400 . . . . . . X 25 GLU CA . 34460 1 36 . 1 . 1 25 25 GLU CB C 13 27.916 0.400 . . . . . . X 25 GLU CB . 34460 1 37 . 1 . 1 25 25 GLU N N 15 125.501 0.400 . . . . . . X 25 GLU N . 34460 1 38 . 1 . 1 26 26 VAL H H 1 8.226 0.020 . . . . . . X 26 VAL H . 34460 1 39 . 1 . 1 26 26 VAL HA H 1 4.124 0.020 . . . . . . X 26 VAL HA . 34460 1 40 . 1 . 1 26 26 VAL HB H 1 1.706 0.020 . . . . . . X 26 VAL HB . 34460 1 41 . 1 . 1 26 26 VAL HG11 H 1 0.845 0.020 . . . . . . X 26 VAL HG11 . 34460 1 42 . 1 . 1 26 26 VAL HG12 H 1 0.845 0.020 . . . . . . X 26 VAL HG12 . 34460 1 43 . 1 . 1 26 26 VAL HG13 H 1 0.845 0.020 . . . . . . X 26 VAL HG13 . 34460 1 44 . 1 . 1 26 26 VAL HG21 H 1 0.549 0.020 . . . . . . X 26 VAL HG21 . 34460 1 45 . 1 . 1 26 26 VAL HG22 H 1 0.549 0.020 . . . . . . X 26 VAL HG22 . 34460 1 46 . 1 . 1 26 26 VAL HG23 H 1 0.549 0.020 . . . . . . X 26 VAL HG23 . 34460 1 47 . 1 . 1 26 26 VAL C C 13 171.050 0.400 . . . . . . X 26 VAL C . 34460 1 48 . 1 . 1 26 26 VAL CA C 13 58.043 0.400 . . . . . . X 26 VAL CA . 34460 1 49 . 1 . 1 26 26 VAL CB C 13 32.216 0.400 . . . . . . X 26 VAL CB . 34460 1 50 . 1 . 1 26 26 VAL N N 15 125.705 0.400 . . . . . . X 26 VAL N . 34460 1 51 . 1 . 1 28 28 GLU H H 1 8.833 0.020 . . . . . . X 28 GLU H . 34460 1 52 . 1 . 1 28 28 GLU C C 13 175.149 0.400 . . . . . . X 28 GLU C . 34460 1 53 . 1 . 1 28 28 GLU CA C 13 58.429 0.400 . . . . . . X 28 GLU CA . 34460 1 54 . 1 . 1 28 28 GLU CB C 13 27.861 0.400 . . . . . . X 28 GLU CB . 34460 1 55 . 1 . 1 28 28 GLU N N 15 126.248 0.400 . . . . . . X 28 GLU N . 34460 1 56 . 1 . 1 29 29 ALA H H 1 8.649 0.020 . . . . . . X 29 ALA H . 34460 1 57 . 1 . 1 29 29 ALA HA H 1 4.124 0.020 . . . . . . X 29 ALA HA . 34460 1 58 . 1 . 1 29 29 ALA C C 13 177.624 0.400 . . . . . . X 29 ALA C . 34460 1 59 . 1 . 1 29 29 ALA CA C 13 52.976 0.400 . . . . . . X 29 ALA CA . 34460 1 60 . 1 . 1 29 29 ALA CB C 13 16.834 0.400 . . . . . . X 29 ALA CB . 34460 1 61 . 1 . 1 29 29 ALA N N 15 117.450 0.400 . . . . . . X 29 ALA N . 34460 1 62 . 1 . 1 30 30 GLU H H 1 7.221 0.020 . . . . . . X 30 GLU H . 34460 1 63 . 1 . 1 30 30 GLU HA H 1 4.150 0.020 . . . . . . X 30 GLU HA . 34460 1 64 . 1 . 1 30 30 GLU C C 13 175.325 0.400 . . . . . . X 30 GLU C . 34460 1 65 . 1 . 1 30 30 GLU CA C 13 55.124 0.400 . . . . . . X 30 GLU CA . 34460 1 66 . 1 . 1 30 30 GLU CB C 13 26.483 0.400 . . . . . . X 30 GLU CB . 34460 1 67 . 1 . 1 30 30 GLU N N 15 112.559 0.400 . . . . . . X 30 GLU N . 34460 1 68 . 1 . 1 31 31 ILE H H 1 7.267 0.020 . . . . . . X 31 ILE H . 34460 1 69 . 1 . 1 31 31 ILE HA H 1 3.134 0.020 . . . . . . X 31 ILE HA . 34460 1 70 . 1 . 1 31 31 ILE C C 13 176.159 0.400 . . . . . . X 31 ILE C . 34460 1 71 . 1 . 1 31 31 ILE CA C 13 63.138 0.400 . . . . . . X 31 ILE CA . 34460 1 72 . 1 . 1 31 31 ILE CB C 13 36.020 0.400 . . . . . . X 31 ILE CB . 34460 1 73 . 1 . 1 31 31 ILE N N 15 117.790 0.400 . . . . . . X 31 ILE N . 34460 1 74 . 1 . 1 32 32 HIS H H 1 7.207 0.020 . . . . . . X 32 HIS H . 34460 1 75 . 1 . 1 32 32 HIS HA H 1 4.549 0.020 . . . . . . X 32 HIS HA . 34460 1 76 . 1 . 1 32 32 HIS C C 13 171.504 0.400 . . . . . . X 32 HIS C . 34460 1 77 . 1 . 1 32 32 HIS CA C 13 53.885 0.400 . . . . . . X 32 HIS CA . 34460 1 78 . 1 . 1 32 32 HIS CB C 13 28.302 0.400 . . . . . . X 32 HIS CB . 34460 1 79 . 1 . 1 32 32 HIS N N 15 114.175 0.400 . . . . . . X 32 HIS N . 34460 1 80 . 1 . 1 33 33 ARG H H 1 7.094 0.020 . . . . . . X 33 ARG H . 34460 1 81 . 1 . 1 33 33 ARG HA H 1 4.021 0.020 . . . . . . X 33 ARG HA . 34460 1 82 . 1 . 1 33 33 ARG C C 13 172.895 0.400 . . . . . . X 33 ARG C . 34460 1 83 . 1 . 1 33 33 ARG CA C 13 55.840 0.400 . . . . . . X 33 ARG CA . 34460 1 84 . 1 . 1 33 33 ARG CB C 13 28.964 0.400 . . . . . . X 33 ARG CB . 34460 1 85 . 1 . 1 33 33 ARG N N 15 123.694 0.400 . . . . . . X 33 ARG N . 34460 1 86 . 1 . 1 34 34 GLU H H 1 8.506 0.020 . . . . . . X 34 GLU H . 34460 1 87 . 1 . 1 34 34 GLU HA H 1 3.931 0.020 . . . . . . X 34 GLU HA . 34460 1 88 . 1 . 1 34 34 GLU C C 13 171.972 0.400 . . . . . . X 34 GLU C . 34460 1 89 . 1 . 1 34 34 GLU CA C 13 54.270 0.400 . . . . . . X 34 GLU CA . 34460 1 90 . 1 . 1 34 34 GLU CB C 13 28.782 0.400 . . . . . . X 34 GLU CB . 34460 1 91 . 1 . 1 34 34 GLU N N 15 127.489 0.400 . . . . . . X 34 GLU N . 34460 1 92 . 1 . 1 35 35 ASN H H 1 8.239 0.020 . . . . . . X 35 ASN H . 34460 1 93 . 1 . 1 35 35 ASN HA H 1 2.388 0.020 . . . . . . X 35 ASN HA . 34460 1 94 . 1 . 1 35 35 ASN CA C 13 46.724 0.400 . . . . . . X 35 ASN CA . 34460 1 95 . 1 . 1 35 35 ASN CB C 13 37.874 0.400 . . . . . . X 35 ASN CB . 34460 1 96 . 1 . 1 35 35 ASN N N 15 122.193 0.400 . . . . . . X 35 ASN N . 34460 1 97 . 1 . 1 40 40 ASP H H 1 8.188 0.020 . . . . . . X 40 ASP H . 34460 1 98 . 1 . 1 40 40 ASP HA H 1 4.352 0.020 . . . . . . X 40 ASP HA . 34460 1 99 . 1 . 1 40 40 ASP C C 13 172.075 0.400 . . . . . . X 40 ASP C . 34460 1 100 . 1 . 1 40 40 ASP CA C 13 50.056 0.400 . . . . . . X 40 ASP CA . 34460 1 101 . 1 . 1 40 40 ASP CB C 13 39.439 0.400 . . . . . . X 40 ASP CB . 34460 1 102 . 1 . 1 40 40 ASP N N 15 123.041 0.400 . . . . . . X 40 ASP N . 34460 1 103 . 1 . 1 41 41 ALA H H 1 8.011 0.020 . . . . . . X 41 ALA H . 34460 1 104 . 1 . 1 41 41 ALA HA H 1 3.850 0.020 . . . . . . X 41 ALA HA . 34460 1 105 . 1 . 1 41 41 ALA HB1 H 1 1.285 0.020 . . . . . . X 41 ALA HB1 . 34460 1 106 . 1 . 1 41 41 ALA HB2 H 1 1.285 0.020 . . . . . . X 41 ALA HB2 . 34460 1 107 . 1 . 1 41 41 ALA HB3 H 1 1.285 0.020 . . . . . . X 41 ALA HB3 . 34460 1 108 . 1 . 1 41 41 ALA C C 13 177.111 0.400 . . . . . . X 41 ALA C . 34460 1 109 . 1 . 1 41 41 ALA CA C 13 53.802 0.400 . . . . . . X 41 ALA CA . 34460 1 110 . 1 . 1 41 41 ALA CB C 13 16.173 0.400 . . . . . . X 41 ALA CB . 34460 1 111 . 1 . 1 41 41 ALA N N 15 119.285 0.400 . . . . . . X 41 ALA N . 34460 1 112 . 1 . 1 42 42 ARG H H 1 7.551 0.020 . . . . . . X 42 ARG H . 34460 1 113 . 1 . 1 42 42 ARG HA H 1 3.760 0.020 . . . . . . X 42 ARG HA . 34460 1 114 . 1 . 1 42 42 ARG C C 13 175.764 0.400 . . . . . . X 42 ARG C . 34460 1 115 . 1 . 1 42 42 ARG CA C 13 57.685 0.400 . . . . . . X 42 ARG CA . 34460 1 116 . 1 . 1 42 42 ARG CB C 13 25.821 0.400 . . . . . . X 42 ARG CB . 34460 1 117 . 1 . 1 42 42 ARG N N 15 116.873 0.400 . . . . . . X 42 ARG N . 34460 1 118 . 1 . 1 43 43 SER H H 1 7.874 0.020 . . . . . . X 43 SER H . 34460 1 119 . 1 . 1 43 43 SER HA H 1 3.722 0.020 . . . . . . X 43 SER HA . 34460 1 120 . 1 . 1 43 43 SER C C 13 174.754 0.400 . . . . . . X 43 SER C . 34460 1 121 . 1 . 1 43 43 SER CA C 13 59.365 0.400 . . . . . . X 43 SER CA . 34460 1 122 . 1 . 1 43 43 SER CB C 13 63.366 0.400 . . . . . . X 43 SER CB . 34460 1 123 . 1 . 1 43 43 SER N N 15 113.692 0.400 . . . . . . X 43 SER N . 34460 1 124 . 1 . 1 44 44 LEU H H 1 8.203 0.020 . . . . . . X 44 LEU H . 34460 1 125 . 1 . 1 44 44 LEU HA H 1 3.863 0.020 . . . . . . X 44 LEU HA . 34460 1 126 . 1 . 1 44 44 LEU HB2 H 1 1.671 0.020 . . . . . . X 44 LEU HB2 . 34460 1 127 . 1 . 1 44 44 LEU HB3 H 1 1.671 0.020 . . . . . . X 44 LEU HB3 . 34460 1 128 . 1 . 1 44 44 LEU C C 13 178.180 0.400 . . . . . . X 44 LEU C . 34460 1 129 . 1 . 1 44 44 LEU CA C 13 56.363 0.400 . . . . . . X 44 LEU CA . 34460 1 130 . 1 . 1 44 44 LEU CB C 13 39.108 0.400 . . . . . . X 44 LEU CB . 34460 1 131 . 1 . 1 44 44 LEU N N 15 114.863 0.400 . . . . . . X 44 LEU N . 34460 1 132 . 1 . 1 45 45 ASP H H 1 8.275 0.020 . . . . . . X 45 ASP H . 34460 1 133 . 1 . 1 45 45 ASP HA H 1 4.365 0.020 . . . . . . X 45 ASP HA . 34460 1 134 . 1 . 1 45 45 ASP HB2 H 1 2.642 0.020 . . . . . . X 45 ASP HB2 . 34460 1 135 . 1 . 1 45 45 ASP HB3 H 1 2.642 0.020 . . . . . . X 45 ASP HB3 . 34460 1 136 . 1 . 1 45 45 ASP C C 13 175.925 0.400 . . . . . . X 45 ASP C . 34460 1 137 . 1 . 1 45 45 ASP CA C 13 55.454 0.400 . . . . . . X 45 ASP CA . 34460 1 138 . 1 . 1 45 45 ASP N N 15 120.986 0.400 . . . . . . X 45 ASP N . 34460 1 139 . 1 . 1 46 46 GLN H H 1 8.491 0.020 . . . . . . X 46 GLN H . 34460 1 140 . 1 . 1 46 46 GLN HA H 1 4.056 0.020 . . . . . . X 46 GLN HA . 34460 1 141 . 1 . 1 46 46 GLN C C 13 176.364 0.400 . . . . . . X 46 GLN C . 34460 1 142 . 1 . 1 46 46 GLN CA C 13 56.336 0.400 . . . . . . X 46 GLN CA . 34460 1 143 . 1 . 1 46 46 GLN CB C 13 25.711 0.400 . . . . . . X 46 GLN CB . 34460 1 144 . 1 . 1 46 46 GLN N N 15 120.640 0.400 . . . . . . X 46 GLN N . 34460 1 145 . 1 . 1 47 47 GLY H H 1 9.212 0.020 . . . . . . X 47 GLY H . 34460 1 146 . 1 . 1 47 47 GLY HA2 H 1 3.362 0.020 . . . . . . X 47 GLY HA2 . 34460 1 147 . 1 . 1 47 47 GLY HA3 H 1 3.362 0.020 . . . . . . X 47 GLY HA3 . 34460 1 148 . 1 . 1 47 47 GLY C C 13 171.562 0.400 . . . . . . X 47 GLY C . 34460 1 149 . 1 . 1 47 47 GLY CA C 13 45.016 0.400 . . . . . . X 47 GLY CA . 34460 1 150 . 1 . 1 47 47 GLY N N 15 107.615 0.400 . . . . . . X 47 GLY N . 34460 1 151 . 1 . 1 48 48 GLY H H 1 7.557 0.020 . . . . . . X 48 GLY H . 34460 1 152 . 1 . 1 48 48 GLY HA2 H 1 3.323 0.020 . . . . . . X 48 GLY HA2 . 34460 1 153 . 1 . 1 48 48 GLY HA3 H 1 2.263 0.020 . . . . . . X 48 GLY HA3 . 34460 1 154 . 1 . 1 48 48 GLY C C 13 174.227 0.400 . . . . . . X 48 GLY C . 34460 1 155 . 1 . 1 48 48 GLY N N 15 108.210 0.400 . . . . . . X 48 GLY N . 34460 1 156 . 1 . 1 49 49 VAL H H 1 7.660 0.020 . . . . . . X 49 VAL H . 34460 1 157 . 1 . 1 49 49 VAL HA H 1 3.473 0.020 . . . . . . X 49 VAL HA . 34460 1 158 . 1 . 1 49 49 VAL HB H 1 1.967 0.020 . . . . . . X 49 VAL HB . 34460 1 159 . 1 . 1 49 49 VAL HG11 H 1 0.809 0.020 . . . . . . X 49 VAL HG11 . 34460 1 160 . 1 . 1 49 49 VAL HG12 H 1 0.809 0.020 . . . . . . X 49 VAL HG12 . 34460 1 161 . 1 . 1 49 49 VAL HG13 H 1 0.809 0.020 . . . . . . X 49 VAL HG13 . 34460 1 162 . 1 . 1 49 49 VAL HG21 H 1 0.809 0.020 . . . . . . X 49 VAL HG21 . 34460 1 163 . 1 . 1 49 49 VAL HG22 H 1 0.809 0.020 . . . . . . X 49 VAL HG22 . 34460 1 164 . 1 . 1 49 49 VAL HG23 H 1 0.809 0.020 . . . . . . X 49 VAL HG23 . 34460 1 165 . 1 . 1 49 49 VAL C C 13 176.525 0.400 . . . . . . X 49 VAL C . 34460 1 166 . 1 . 1 49 49 VAL CA C 13 64.543 0.400 . . . . . . X 49 VAL CA . 34460 1 167 . 1 . 1 49 49 VAL CB C 13 29.956 0.400 . . . . . . X 49 VAL CB . 34460 1 168 . 1 . 1 49 49 VAL N N 15 125.391 0.400 . . . . . . X 49 VAL N . 34460 1 169 . 1 . 1 50 50 LEU H H 1 8.172 0.020 . . . . . . X 50 LEU H . 34460 1 170 . 1 . 1 50 50 LEU HA H 1 4.027 0.020 . . . . . . X 50 LEU HA . 34460 1 171 . 1 . 1 50 50 LEU C C 13 175.706 0.400 . . . . . . X 50 LEU C . 34460 1 172 . 1 . 1 50 50 LEU CA C 13 55.386 0.400 . . . . . . X 50 LEU CA . 34460 1 173 . 1 . 1 50 50 LEU CB C 13 41.313 0.400 . . . . . . X 50 LEU CB . 34460 1 174 . 1 . 1 50 50 LEU N N 15 120.694 0.400 . . . . . . X 50 LEU N . 34460 1 175 . 1 . 1 51 51 TYR H H 1 8.186 0.020 . . . . . . X 51 TYR H . 34460 1 176 . 1 . 1 51 51 TYR HA H 1 4.072 0.020 . . . . . . X 51 TYR HA . 34460 1 177 . 1 . 1 51 51 TYR CA C 13 59.915 0.400 . . . . . . X 51 TYR CA . 34460 1 178 . 1 . 1 51 51 TYR CB C 13 37.289 0.400 . . . . . . X 51 TYR CB . 34460 1 179 . 1 . 1 51 51 TYR N N 15 120.849 0.400 . . . . . . X 51 TYR N . 34460 1 180 . 1 . 1 52 52 ALA H H 1 7.671 0.020 . . . . . . X 52 ALA H . 34460 1 181 . 1 . 1 52 52 ALA HA H 1 3.864 0.020 . . . . . . X 52 ALA HA . 34460 1 182 . 1 . 1 52 52 ALA HB1 H 1 1.420 0.020 . . . . . . X 52 ALA HB1 . 34460 1 183 . 1 . 1 52 52 ALA HB2 H 1 1.420 0.020 . . . . . . X 52 ALA HB2 . 34460 1 184 . 1 . 1 52 52 ALA HB3 H 1 1.420 0.020 . . . . . . X 52 ALA HB3 . 34460 1 185 . 1 . 1 52 52 ALA C C 13 175.545 0.400 . . . . . . X 52 ALA C . 34460 1 186 . 1 . 1 52 52 ALA CA C 13 52.618 0.400 . . . . . . X 52 ALA CA . 34460 1 187 . 1 . 1 52 52 ALA CB C 13 16.118 0.400 . . . . . . X 52 ALA CB . 34460 1 188 . 1 . 1 52 52 ALA N N 15 122.821 0.400 . . . . . . X 52 ALA N . 34460 1 189 . 1 . 1 53 53 GLU H H 1 7.352 0.020 . . . . . . X 53 GLU H . 34460 1 190 . 1 . 1 53 53 GLU HA H 1 3.789 0.020 . . . . . . X 53 GLU HA . 34460 1 191 . 1 . 1 53 53 GLU C C 13 175.676 0.400 . . . . . . X 53 GLU C . 34460 1 192 . 1 . 1 53 53 GLU CA C 13 56.666 0.400 . . . . . . X 53 GLU CA . 34460 1 193 . 1 . 1 53 53 GLU CB C 13 28.522 0.400 . . . . . . X 53 GLU CB . 34460 1 194 . 1 . 1 53 53 GLU N N 15 116.632 0.400 . . . . . . X 53 GLU N . 34460 1 195 . 1 . 1 54 54 HIS H H 1 7.782 0.020 . . . . . . X 54 HIS H . 34460 1 196 . 1 . 1 54 54 HIS HA H 1 4.497 0.020 . . . . . . X 54 HIS HA . 34460 1 197 . 1 . 1 54 54 HIS C C 13 174.578 0.400 . . . . . . X 54 HIS C . 34460 1 198 . 1 . 1 54 54 HIS CA C 13 56.005 0.400 . . . . . . X 54 HIS CA . 34460 1 199 . 1 . 1 54 54 HIS CB C 13 32.492 0.400 . . . . . . X 54 HIS CB . 34460 1 200 . 1 . 1 54 54 HIS N N 15 111.439 0.400 . . . . . . X 54 HIS N . 34460 1 201 . 1 . 1 55 55 CYS H H 1 7.471 0.020 . . . . . . X 55 CYS H . 34460 1 202 . 1 . 1 55 55 CYS HA H 1 3.769 0.020 . . . . . . X 55 CYS HA . 34460 1 203 . 1 . 1 55 55 CYS C C 13 175.266 0.400 . . . . . . X 55 CYS C . 34460 1 204 . 1 . 1 55 55 CYS CA C 13 52.563 0.400 . . . . . . X 55 CYS CA . 34460 1 205 . 1 . 1 55 55 CYS CB C 13 34.367 0.400 . . . . . . X 55 CYS CB . 34460 1 206 . 1 . 1 55 55 CYS N N 15 115.435 0.400 . . . . . . X 55 CYS N . 34460 1 207 . 1 . 1 56 56 VAL H H 1 7.421 0.020 . . . . . . X 56 VAL H . 34460 1 208 . 1 . 1 56 56 VAL HA H 1 3.869 0.020 . . . . . . X 56 VAL HA . 34460 1 209 . 1 . 1 56 56 VAL C C 13 173.934 0.400 . . . . . . X 56 VAL C . 34460 1 210 . 1 . 1 56 56 VAL CA C 13 63.827 0.400 . . . . . . X 56 VAL CA . 34460 1 211 . 1 . 1 56 56 VAL CB C 13 30.287 0.400 . . . . . . X 56 VAL CB . 34460 1 212 . 1 . 1 56 56 VAL N N 15 124.244 0.400 . . . . . . X 56 VAL N . 34460 1 213 . 1 . 1 57 57 ARG H H 1 8.488 0.020 . . . . . . X 57 ARG H . 34460 1 214 . 1 . 1 57 57 ARG HA H 1 4.364 0.020 . . . . . . X 57 ARG HA . 34460 1 215 . 1 . 1 57 57 ARG C C 13 172.836 0.400 . . . . . . X 57 ARG C . 34460 1 216 . 1 . 1 57 57 ARG CA C 13 56.721 0.400 . . . . . . X 57 ARG CA . 34460 1 217 . 1 . 1 57 57 ARG CB C 13 25.986 0.400 . . . . . . X 57 ARG CB . 34460 1 218 . 1 . 1 57 57 ARG N N 15 118.543 0.400 . . . . . . X 57 ARG N . 34460 1 219 . 1 . 1 58 58 CYS H H 1 7.454 0.020 . . . . . . X 58 CYS H . 34460 1 220 . 1 . 1 58 58 CYS HA H 1 5.656 0.020 . . . . . . X 58 CYS HA . 34460 1 221 . 1 . 1 58 58 CYS C C 13 173.290 0.400 . . . . . . X 58 CYS C . 34460 1 222 . 1 . 1 58 58 CYS CA C 13 54.325 0.400 . . . . . . X 58 CYS CA . 34460 1 223 . 1 . 1 58 58 CYS CB C 13 41.699 0.400 . . . . . . X 58 CYS CB . 34460 1 224 . 1 . 1 58 58 CYS N N 15 113.819 0.400 . . . . . . X 58 CYS N . 34460 1 225 . 1 . 1 59 59 HIS H H 1 10.307 0.020 . . . . . . X 59 HIS H . 34460 1 226 . 1 . 1 59 59 HIS CA C 13 52.260 0.400 . . . . . . X 59 HIS CA . 34460 1 227 . 1 . 1 59 59 HIS N N 15 115.220 0.400 . . . . . . X 59 HIS N . 34460 1 228 . 1 . 1 60 60 GLY H H 1 9.652 0.020 . . . . . . X 60 GLY H . 34460 1 229 . 1 . 1 60 60 GLY HA2 H 1 5.489 0.020 . . . . . . X 60 GLY HA2 . 34460 1 230 . 1 . 1 60 60 GLY HA3 H 1 4.740 0.020 . . . . . . X 60 GLY HA3 . 34460 1 231 . 1 . 1 60 60 GLY C C 13 174.769 0.400 . . . . . . X 60 GLY C . 34460 1 232 . 1 . 1 60 60 GLY CA C 13 43.997 0.400 . . . . . . X 60 GLY CA . 34460 1 233 . 1 . 1 60 60 GLY N N 15 109.043 0.400 . . . . . . X 60 GLY N . 34460 1 234 . 1 . 1 61 61 GLU H H 1 10.001 0.020 . . . . . . X 61 GLU H . 34460 1 235 . 1 . 1 61 61 GLU HA H 1 4.543 0.020 . . . . . . X 61 GLU HA . 34460 1 236 . 1 . 1 61 61 GLU CA C 13 58.515 0.400 . . . . . . X 61 GLU CA . 34460 1 237 . 1 . 1 61 61 GLU N N 15 125.680 0.400 . . . . . . X 61 GLU N . 34460 1 238 . 1 . 1 62 62 THR H H 1 9.063 0.020 . . . . . . X 62 THR H . 34460 1 239 . 1 . 1 62 62 THR HA H 1 4.574 0.020 . . . . . . X 62 THR HA . 34460 1 240 . 1 . 1 62 62 THR C C 13 171.943 0.400 . . . . . . X 62 THR C . 34460 1 241 . 1 . 1 62 62 THR CA C 13 59.420 0.400 . . . . . . X 62 THR CA . 34460 1 242 . 1 . 1 62 62 THR CB C 13 67.391 0.400 . . . . . . X 62 THR CB . 34460 1 243 . 1 . 1 62 62 THR N N 15 106.723 0.400 . . . . . . X 62 THR N . 34460 1 244 . 1 . 1 63 63 LEU H H 1 8.099 0.020 . . . . . . X 63 LEU H . 34460 1 245 . 1 . 1 63 63 LEU HA H 1 5.323 0.020 . . . . . . X 63 LEU HA . 34460 1 246 . 1 . 1 63 63 LEU C C 13 175.609 0.400 . . . . . . X 63 LEU C . 34460 1 247 . 1 . 1 63 63 LEU CA C 13 59.861 0.400 . . . . . . X 63 LEU CA . 34460 1 248 . 1 . 1 63 63 LEU CB C 13 36.131 0.400 . . . . . . X 63 LEU CB . 34460 1 249 . 1 . 1 63 63 LEU N N 15 114.608 0.400 . . . . . . X 63 LEU N . 34460 1 250 . 1 . 1 64 64 ARG H H 1 9.209 0.020 . . . . . . X 64 ARG H . 34460 1 251 . 1 . 1 64 64 ARG HA H 1 5.439 0.020 . . . . . . X 64 ARG HA . 34460 1 252 . 1 . 1 64 64 ARG HB2 H 1 2.527 0.020 . . . . . . X 64 ARG HB2 . 34460 1 253 . 1 . 1 64 64 ARG HB3 H 1 2.527 0.020 . . . . . . X 64 ARG HB3 . 34460 1 254 . 1 . 1 64 64 ARG HG2 H 1 2.168 0.020 . . . . . . X 64 ARG HG2 . 34460 1 255 . 1 . 1 64 64 ARG HG3 H 1 2.168 0.020 . . . . . . X 64 ARG HG3 . 34460 1 256 . 1 . 1 64 64 ARG HD2 H 1 4.288 0.020 . . . . . . X 64 ARG HD2 . 34460 1 257 . 1 . 1 64 64 ARG HD3 H 1 4.288 0.020 . . . . . . X 64 ARG HD3 . 34460 1 258 . 1 . 1 64 64 ARG C C 13 175.340 0.400 . . . . . . X 64 ARG C . 34460 1 259 . 1 . 1 64 64 ARG CA C 13 55.454 0.400 . . . . . . X 64 ARG CA . 34460 1 260 . 1 . 1 64 64 ARG CB C 13 28.192 0.400 . . . . . . X 64 ARG CB . 34460 1 261 . 1 . 1 64 64 ARG N N 15 116.871 0.400 . . . . . . X 64 ARG N . 34460 1 262 . 1 . 1 65 65 GLY H H 1 10.450 0.020 . . . . . . X 65 GLY H . 34460 1 263 . 1 . 1 65 65 GLY HA2 H 1 4.973 0.020 . . . . . . X 65 GLY HA2 . 34460 1 264 . 1 . 1 65 65 GLY HA3 H 1 4.973 0.020 . . . . . . X 65 GLY HA3 . 34460 1 265 . 1 . 1 65 65 GLY C C 13 170.933 0.400 . . . . . . X 65 GLY C . 34460 1 266 . 1 . 1 65 65 GLY CA C 13 45.843 0.400 . . . . . . X 65 GLY CA . 34460 1 267 . 1 . 1 65 65 GLY N N 15 108.463 0.400 . . . . . . X 65 GLY N . 34460 1 268 . 1 . 1 66 66 ASP H H 1 8.620 0.020 . . . . . . X 66 ASP H . 34460 1 269 . 1 . 1 66 66 ASP HA H 1 4.840 0.020 . . . . . . X 66 ASP HA . 34460 1 270 . 1 . 1 66 66 ASP C C 13 174.783 0.400 . . . . . . X 66 ASP C . 34460 1 271 . 1 . 1 66 66 ASP CA C 13 50.938 0.400 . . . . . . X 66 ASP CA . 34460 1 272 . 1 . 1 66 66 ASP CB C 13 38.336 0.400 . . . . . . X 66 ASP CB . 34460 1 273 . 1 . 1 66 66 ASP N N 15 117.584 0.400 . . . . . . X 66 ASP N . 34460 1 274 . 1 . 1 67 67 GLY H H 1 7.678 0.020 . . . . . . X 67 GLY H . 34460 1 275 . 1 . 1 67 67 GLY HA2 H 1 4.491 0.020 . . . . . . X 67 GLY HA2 . 34460 1 276 . 1 . 1 67 67 GLY HA3 H 1 3.742 0.020 . . . . . . X 67 GLY HA3 . 34460 1 277 . 1 . 1 67 67 GLY C C 13 170.098 0.400 . . . . . . X 67 GLY C . 34460 1 278 . 1 . 1 67 67 GLY CA C 13 43.171 0.400 . . . . . . X 67 GLY CA . 34460 1 279 . 1 . 1 67 67 GLY N N 15 104.676 0.400 . . . . . . X 67 GLY N . 34460 1 280 . 1 . 1 69 69 ASP H H 1 8.567 0.020 . . . . . . X 69 ASP H . 34460 1 281 . 1 . 1 69 69 ASP HA H 1 4.639 0.020 . . . . . . X 69 ASP HA . 34460 1 282 . 1 . 1 69 69 ASP HB2 H 1 2.607 0.020 . . . . . . X 69 ASP HB2 . 34460 1 283 . 1 . 1 69 69 ASP HB3 H 1 2.169 0.020 . . . . . . X 69 ASP HB3 . 34460 1 284 . 1 . 1 69 69 ASP C C 13 173.100 0.400 . . . . . . X 69 ASP C . 34460 1 285 . 1 . 1 69 69 ASP CA C 13 52.425 0.400 . . . . . . X 69 ASP CA . 34460 1 286 . 1 . 1 69 69 ASP CB C 13 39.282 0.400 . . . . . . X 69 ASP CB . 34460 1 287 . 1 . 1 69 69 ASP N N 15 116.090 0.400 . . . . . . X 69 ASP N . 34460 1 288 . 1 . 1 70 70 ALA H H 1 7.660 0.020 . . . . . . X 70 ALA H . 34460 1 289 . 1 . 1 70 70 ALA HA H 1 3.340 0.020 . . . . . . X 70 ALA HA . 34460 1 290 . 1 . 1 70 70 ALA HB1 H 1 1.256 0.020 . . . . . . X 70 ALA HB1 . 34460 1 291 . 1 . 1 70 70 ALA HB2 H 1 1.256 0.020 . . . . . . X 70 ALA HB2 . 34460 1 292 . 1 . 1 70 70 ALA HB3 H 1 1.256 0.020 . . . . . . X 70 ALA HB3 . 34460 1 293 . 1 . 1 70 70 ALA C C 13 175.621 0.400 . . . . . . X 70 ALA C . 34460 1 294 . 1 . 1 70 70 ALA CA C 13 51.406 0.400 . . . . . . X 70 ALA CA . 34460 1 295 . 1 . 1 70 70 ALA CB C 13 17.800 0.400 . . . . . . X 70 ALA CB . 34460 1 296 . 1 . 1 70 70 ALA N N 15 120.464 0.400 . . . . . . X 70 ALA N . 34460 1 297 . 1 . 1 71 71 HIS H H 1 7.099 0.020 . . . . . . X 71 HIS H . 34460 1 298 . 1 . 1 71 71 HIS C C 13 171.612 0.400 . . . . . . X 71 HIS C . 34460 1 299 . 1 . 1 71 71 HIS CA C 13 55.518 0.400 . . . . . . X 71 HIS CA . 34460 1 300 . 1 . 1 71 71 HIS CB C 13 27.541 0.400 . . . . . . X 71 HIS CB . 34460 1 301 . 1 . 1 71 71 HIS N N 15 114.862 0.400 . . . . . . X 71 HIS N . 34460 1 302 . 1 . 1 72 72 ASP H H 1 8.203 0.020 . . . . . . X 72 ASP H . 34460 1 303 . 1 . 1 72 72 ASP HA H 1 4.034 0.020 . . . . . . X 72 ASP HA . 34460 1 304 . 1 . 1 72 72 ASP HB2 H 1 2.440 0.020 . . . . . . X 72 ASP HB2 . 34460 1 305 . 1 . 1 72 72 ASP HB3 H 1 2.440 0.020 . . . . . . X 72 ASP HB3 . 34460 1 306 . 1 . 1 72 72 ASP C C 13 172.075 0.400 . . . . . . X 72 ASP C . 34460 1 307 . 1 . 1 72 72 ASP CA C 13 53.224 0.400 . . . . . . X 72 ASP CA . 34460 1 308 . 1 . 1 72 72 ASP CB C 13 37.950 0.400 . . . . . . X 72 ASP CB . 34460 1 309 . 1 . 1 72 72 ASP N N 15 116.202 0.400 . . . . . . X 72 ASP N . 34460 1 310 . 1 . 1 73 73 LEU H H 1 6.666 0.020 . . . . . . X 73 LEU H . 34460 1 311 . 1 . 1 73 73 LEU HA H 1 3.658 0.020 . . . . . . X 73 LEU HA . 34460 1 312 . 1 . 1 73 73 LEU C C 13 171.972 0.400 . . . . . . X 73 LEU C . 34460 1 313 . 1 . 1 73 73 LEU CA C 13 52.866 0.400 . . . . . . X 73 LEU CA . 34460 1 314 . 1 . 1 73 73 LEU CB C 13 39.439 0.400 . . . . . . X 73 LEU CB . 34460 1 315 . 1 . 1 73 73 LEU N N 15 118.921 0.400 . . . . . . X 73 LEU N . 34460 1 316 . 1 . 1 74 74 ASP H H 1 7.212 0.020 . . . . . . X 74 ASP H . 34460 1 317 . 1 . 1 74 74 ASP HA H 1 3.824 0.020 . . . . . . X 74 ASP HA . 34460 1 318 . 1 . 1 74 74 ASP HB2 H 1 2.157 0.020 . . . . . . X 74 ASP HB2 . 34460 1 319 . 1 . 1 74 74 ASP HB3 H 1 1.912 0.020 . . . . . . X 74 ASP HB3 . 34460 1 320 . 1 . 1 74 74 ASP C C 13 170.303 0.400 . . . . . . X 74 ASP C . 34460 1 321 . 1 . 1 74 74 ASP CA C 13 49.010 0.400 . . . . . . X 74 ASP CA . 34460 1 322 . 1 . 1 74 74 ASP CB C 13 42.085 0.400 . . . . . . X 74 ASP CB . 34460 1 323 . 1 . 1 74 74 ASP N N 15 120.864 0.400 . . . . . . X 74 ASP N . 34460 1 324 . 1 . 1 79 79 ASP H H 1 9.305 0.020 . . . . . . X 79 ASP H . 34460 1 325 . 1 . 1 79 79 ASP HA H 1 5.535 0.020 . . . . . . X 79 ASP HA . 34460 1 326 . 1 . 1 79 79 ASP HB2 H 1 4.664 0.020 . . . . . . X 79 ASP HB2 . 34460 1 327 . 1 . 1 79 79 ASP HB3 H 1 4.664 0.020 . . . . . . X 79 ASP HB3 . 34460 1 328 . 1 . 1 79 79 ASP C C 13 175.398 0.400 . . . . . . X 79 ASP C . 34460 1 329 . 1 . 1 79 79 ASP CA C 13 53.224 0.400 . . . . . . X 79 ASP CA . 34460 1 330 . 1 . 1 79 79 ASP CB C 13 39.659 0.400 . . . . . . X 79 ASP CB . 34460 1 331 . 1 . 1 79 79 ASP N N 15 123.238 0.400 . . . . . . X 79 ASP N . 34460 1 332 . 1 . 1 80 80 LEU H H 1 10.188 0.020 . . . . . . X 80 LEU H . 34460 1 333 . 1 . 1 80 80 LEU HA H 1 5.072 0.020 . . . . . . X 80 LEU HA . 34460 1 334 . 1 . 1 80 80 LEU C C 13 176.833 0.400 . . . . . . X 80 LEU C . 34460 1 335 . 1 . 1 80 80 LEU CA C 13 56.529 0.400 . . . . . . X 80 LEU CA . 34460 1 336 . 1 . 1 80 80 LEU CB C 13 42.306 0.400 . . . . . . X 80 LEU CB . 34460 1 337 . 1 . 1 80 80 LEU N N 15 126.792 0.400 . . . . . . X 80 LEU N . 34460 1 338 . 1 . 1 81 81 VAL H H 1 8.781 0.020 . . . . . . X 81 VAL H . 34460 1 339 . 1 . 1 81 81 VAL HA H 1 3.696 0.020 . . . . . . X 81 VAL HA . 34460 1 340 . 1 . 1 81 81 VAL HB H 1 2.607 0.020 . . . . . . X 81 VAL HB . 34460 1 341 . 1 . 1 81 81 VAL HG11 H 1 1.256 0.020 . . . . . . X 81 VAL HG11 . 34460 1 342 . 1 . 1 81 81 VAL HG12 H 1 1.256 0.020 . . . . . . X 81 VAL HG12 . 34460 1 343 . 1 . 1 81 81 VAL HG13 H 1 1.256 0.020 . . . . . . X 81 VAL HG13 . 34460 1 344 . 1 . 1 81 81 VAL HG21 H 1 1.063 0.020 . . . . . . X 81 VAL HG21 . 34460 1 345 . 1 . 1 81 81 VAL HG22 H 1 1.063 0.020 . . . . . . X 81 VAL HG22 . 34460 1 346 . 1 . 1 81 81 VAL HG23 H 1 1.063 0.020 . . . . . . X 81 VAL HG23 . 34460 1 347 . 1 . 1 81 81 VAL C C 13 175.032 0.400 . . . . . . X 81 VAL C . 34460 1 348 . 1 . 1 81 81 VAL CA C 13 65.176 0.400 . . . . . . X 81 VAL CA . 34460 1 349 . 1 . 1 81 81 VAL CB C 13 29.901 0.400 . . . . . . X 81 VAL CB . 34460 1 350 . 1 . 1 81 81 VAL N N 15 121.265 0.400 . . . . . . X 81 VAL N . 34460 1 351 . 1 . 1 82 82 GLU H H 1 7.832 0.020 . . . . . . X 82 GLU H . 34460 1 352 . 1 . 1 82 82 GLU HA H 1 4.197 0.020 . . . . . . X 82 GLU HA . 34460 1 353 . 1 . 1 82 82 GLU C C 13 176.072 0.400 . . . . . . X 82 GLU C . 34460 1 354 . 1 . 1 82 82 GLU CA C 13 56.281 0.400 . . . . . . X 82 GLU CA . 34460 1 355 . 1 . 1 82 82 GLU CB C 13 28.467 0.400 . . . . . . X 82 GLU CB . 34460 1 356 . 1 . 1 82 82 GLU N N 15 117.866 0.400 . . . . . . X 82 GLU N . 34460 1 357 . 1 . 1 83 83 HIS H H 1 8.168 0.020 . . . . . . X 83 HIS H . 34460 1 358 . 1 . 1 83 83 HIS HA H 1 4.635 0.020 . . . . . . X 83 HIS HA . 34460 1 359 . 1 . 1 83 83 HIS HB2 H 1 3.314 0.020 . . . . . . X 83 HIS HB2 . 34460 1 360 . 1 . 1 83 83 HIS HB3 H 1 3.314 0.020 . . . . . . X 83 HIS HB3 . 34460 1 361 . 1 . 1 83 83 HIS C C 13 174.622 0.400 . . . . . . X 83 HIS C . 34460 1 362 . 1 . 1 83 83 HIS CA C 13 57.245 0.400 . . . . . . X 83 HIS CA . 34460 1 363 . 1 . 1 83 83 HIS CB C 13 30.176 0.400 . . . . . . X 83 HIS CB . 34460 1 364 . 1 . 1 83 83 HIS N N 15 112.544 0.400 . . . . . . X 83 HIS N . 34460 1 365 . 1 . 1 84 84 ALA H H 1 8.730 0.020 . . . . . . X 84 ALA H . 34460 1 366 . 1 . 1 84 84 ALA HA H 1 4.339 0.020 . . . . . . X 84 ALA HA . 34460 1 367 . 1 . 1 84 84 ALA HB1 H 1 1.462 0.020 . . . . . . X 84 ALA HB1 . 34460 1 368 . 1 . 1 84 84 ALA HB2 H 1 1.462 0.020 . . . . . . X 84 ALA HB2 . 34460 1 369 . 1 . 1 84 84 ALA HB3 H 1 1.462 0.020 . . . . . . X 84 ALA HB3 . 34460 1 370 . 1 . 1 84 84 ALA C C 13 173.509 0.400 . . . . . . X 84 ALA C . 34460 1 371 . 1 . 1 84 84 ALA CA C 13 55.950 0.400 . . . . . . X 84 ALA CA . 34460 1 372 . 1 . 1 84 84 ALA CB C 13 13.637 0.400 . . . . . . X 84 ALA CB . 34460 1 373 . 1 . 1 84 84 ALA N N 15 122.366 0.400 . . . . . . X 84 ALA N . 34460 1 374 . 1 . 1 86 86 HIS H H 1 7.395 0.020 . . . . . . X 86 HIS H . 34460 1 375 . 1 . 1 86 86 HIS HA H 1 4.419 0.020 . . . . . . X 86 HIS HA . 34460 1 376 . 1 . 1 86 86 HIS C C 13 171.533 0.400 . . . . . . X 86 HIS C . 34460 1 377 . 1 . 1 86 86 HIS CA C 13 53.554 0.400 . . . . . . X 86 HIS CA . 34460 1 378 . 1 . 1 86 86 HIS CB C 13 28.467 0.400 . . . . . . X 86 HIS CB . 34460 1 379 . 1 . 1 86 86 HIS N N 15 112.393 0.400 . . . . . . X 86 HIS N . 34460 1 380 . 1 . 1 87 87 HIS H H 1 7.770 0.020 . . . . . . X 87 HIS H . 34460 1 381 . 1 . 1 87 87 HIS HA H 1 5.174 0.020 . . . . . . X 87 HIS HA . 34460 1 382 . 1 . 1 87 87 HIS C C 13 171.972 0.400 . . . . . . X 87 HIS C . 34460 1 383 . 1 . 1 87 87 HIS CA C 13 52.012 0.400 . . . . . . X 87 HIS CA . 34460 1 384 . 1 . 1 87 87 HIS CB C 13 31.500 0.400 . . . . . . X 87 HIS CB . 34460 1 385 . 1 . 1 87 87 HIS N N 15 116.721 0.400 . . . . . . X 87 HIS N . 34460 1 386 . 1 . 1 88 88 SER H H 1 9.708 0.020 . . . . . . X 88 SER H . 34460 1 387 . 1 . 1 88 88 SER HA H 1 4.517 0.020 . . . . . . X 88 SER HA . 34460 1 388 . 1 . 1 88 88 SER C C 13 171.884 0.400 . . . . . . X 88 SER C . 34460 1 389 . 1 . 1 88 88 SER CA C 13 55.702 0.400 . . . . . . X 88 SER CA . 34460 1 390 . 1 . 1 88 88 SER N N 15 120.952 0.400 . . . . . . X 88 SER N . 34460 1 391 . 1 . 1 89 89 ASP H H 1 9.378 0.020 . . . . . . X 89 ASP H . 34460 1 392 . 1 . 1 89 89 ASP HA H 1 4.207 0.020 . . . . . . X 89 ASP HA . 34460 1 393 . 1 . 1 89 89 ASP C C 13 175.354 0.400 . . . . . . X 89 ASP C . 34460 1 394 . 1 . 1 89 89 ASP CA C 13 56.556 0.400 . . . . . . X 89 ASP CA . 34460 1 395 . 1 . 1 89 89 ASP CB C 13 38.446 0.400 . . . . . . X 89 ASP CB . 34460 1 396 . 1 . 1 89 89 ASP N N 15 121.415 0.400 . . . . . . X 89 ASP N . 34460 1 397 . 1 . 1 90 90 GLY H H 1 9.028 0.020 . . . . . . X 90 GLY H . 34460 1 398 . 1 . 1 90 90 GLY HA2 H 1 4.494 0.020 . . . . . . X 90 GLY HA2 . 34460 1 399 . 1 . 1 90 90 GLY HA3 H 1 3.799 0.020 . . . . . . X 90 GLY HA3 . 34460 1 400 . 1 . 1 90 90 GLY C C 13 173.817 0.400 . . . . . . X 90 GLY C . 34460 1 401 . 1 . 1 90 90 GLY CA C 13 45.705 0.400 . . . . . . X 90 GLY CA . 34460 1 402 . 1 . 1 90 90 GLY N N 15 107.236 0.400 . . . . . . X 90 GLY N . 34460 1 403 . 1 . 1 91 91 ASP H H 1 7.602 0.020 . . . . . . X 91 ASP H . 34460 1 404 . 1 . 1 91 91 ASP HA H 1 3.988 0.020 . . . . . . X 91 ASP HA . 34460 1 405 . 1 . 1 91 91 ASP C C 13 174.388 0.400 . . . . . . X 91 ASP C . 34460 1 406 . 1 . 1 91 91 ASP CA C 13 54.573 0.400 . . . . . . X 91 ASP CA . 34460 1 407 . 1 . 1 91 91 ASP CB C 13 41.038 0.400 . . . . . . X 91 ASP CB . 34460 1 408 . 1 . 1 91 91 ASP N N 15 122.554 0.400 . . . . . . X 91 ASP N . 34460 1 409 . 1 . 1 92 92 LEU H H 1 7.914 0.020 . . . . . . X 92 LEU H . 34460 1 410 . 1 . 1 92 92 LEU HA H 1 3.309 0.020 . . . . . . X 92 LEU HA . 34460 1 411 . 1 . 1 92 92 LEU C C 13 175.354 0.400 . . . . . . X 92 LEU C . 34460 1 412 . 1 . 1 92 92 LEU CA C 13 56.529 0.400 . . . . . . X 92 LEU CA . 34460 1 413 . 1 . 1 92 92 LEU CB C 13 40.762 0.400 . . . . . . X 92 LEU CB . 34460 1 414 . 1 . 1 92 92 LEU N N 15 114.875 0.400 . . . . . . X 92 LEU N . 34460 1 415 . 1 . 1 93 93 ALA H H 1 8.247 0.020 . . . . . . X 93 ALA H . 34460 1 416 . 1 . 1 93 93 ALA HA H 1 2.576 0.020 . . . . . . X 93 ALA HA . 34460 1 417 . 1 . 1 93 93 ALA C C 13 175.779 0.400 . . . . . . X 93 ALA C . 34460 1 418 . 1 . 1 93 93 ALA CA C 13 53.031 0.400 . . . . . . X 93 ALA CA . 34460 1 419 . 1 . 1 93 93 ALA CB C 13 16.173 0.400 . . . . . . X 93 ALA CB . 34460 1 420 . 1 . 1 93 93 ALA N N 15 118.320 0.400 . . . . . . X 93 ALA N . 34460 1 421 . 1 . 1 94 94 TYR H H 1 7.631 0.020 . . . . . . X 94 TYR H . 34460 1 422 . 1 . 1 94 94 TYR HA H 1 3.747 0.020 . . . . . . X 94 TYR HA . 34460 1 423 . 1 . 1 94 94 TYR C C 13 174.417 0.400 . . . . . . X 94 TYR C . 34460 1 424 . 1 . 1 94 94 TYR CA C 13 60.412 0.400 . . . . . . X 94 TYR CA . 34460 1 425 . 1 . 1 94 94 TYR CB C 13 36.682 0.400 . . . . . . X 94 TYR CB . 34460 1 426 . 1 . 1 94 94 TYR N N 15 118.860 0.400 . . . . . . X 94 TYR N . 34460 1 427 . 1 . 1 95 95 ARG H H 1 7.875 0.020 . . . . . . X 95 ARG H . 34460 1 428 . 1 . 1 95 95 ARG HA H 1 4.351 0.020 . . . . . . X 95 ARG HA . 34460 1 429 . 1 . 1 95 95 ARG C C 13 176.145 0.400 . . . . . . X 95 ARG C . 34460 1 430 . 1 . 1 95 95 ARG CA C 13 58.291 0.400 . . . . . . X 95 ARG CA . 34460 1 431 . 1 . 1 95 95 ARG CB C 13 27.640 0.400 . . . . . . X 95 ARG CB . 34460 1 432 . 1 . 1 95 95 ARG N N 15 117.408 0.400 . . . . . . X 95 ARG N . 34460 1 433 . 1 . 1 96 96 VAL H H 1 6.847 0.020 . . . . . . X 96 VAL H . 34460 1 434 . 1 . 1 96 96 VAL HA H 1 2.380 0.020 . . . . . . X 96 VAL HA . 34460 1 435 . 1 . 1 96 96 VAL C C 13 173.334 0.400 . . . . . . X 96 VAL C . 34460 1 436 . 1 . 1 96 96 VAL CA C 13 63.662 0.400 . . . . . . X 96 VAL CA . 34460 1 437 . 1 . 1 96 96 VAL CB C 13 28.302 0.400 . . . . . . X 96 VAL CB . 34460 1 438 . 1 . 1 96 96 VAL N N 15 114.791 0.400 . . . . . . X 96 VAL N . 34460 1 439 . 1 . 1 97 97 ARG H H 1 8.397 0.020 . . . . . . X 97 ARG H . 34460 1 440 . 1 . 1 97 97 ARG HA H 1 4.411 0.020 . . . . . . X 97 ARG HA . 34460 1 441 . 1 . 1 97 97 ARG C C 13 175.296 0.400 . . . . . . X 97 ARG C . 34460 1 442 . 1 . 1 97 97 ARG CA C 13 58.346 0.400 . . . . . . X 97 ARG CA . 34460 1 443 . 1 . 1 97 97 ARG CB C 13 30.066 0.400 . . . . . . X 97 ARG CB . 34460 1 444 . 1 . 1 97 97 ARG N N 15 119.881 0.400 . . . . . . X 97 ARG N . 34460 1 445 . 1 . 1 98 98 ILE H H 1 8.869 0.020 . . . . . . X 98 ILE H . 34460 1 446 . 1 . 1 98 98 ILE HA H 1 4.532 0.020 . . . . . . X 98 ILE HA . 34460 1 447 . 1 . 1 98 98 ILE HB H 1 1.964 0.020 . . . . . . X 98 ILE HB . 34460 1 448 . 1 . 1 98 98 ILE C C 13 176.072 0.400 . . . . . . X 98 ILE C . 34460 1 449 . 1 . 1 98 98 ILE CA C 13 59.145 0.400 . . . . . . X 98 ILE CA . 34460 1 450 . 1 . 1 98 98 ILE CB C 13 36.627 0.400 . . . . . . X 98 ILE CB . 34460 1 451 . 1 . 1 98 98 ILE N N 15 117.250 0.400 . . . . . . X 98 ILE N . 34460 1 452 . 1 . 1 99 99 GLY H H 1 8.781 0.020 . . . . . . X 99 GLY H . 34460 1 453 . 1 . 1 99 99 GLY C C 13 170.406 0.400 . . . . . . X 99 GLY C . 34460 1 454 . 1 . 1 99 99 GLY CA C 13 44.465 0.400 . . . . . . X 99 GLY CA . 34460 1 455 . 1 . 1 99 99 GLY N N 15 109.154 0.400 . . . . . . X 99 GLY N . 34460 1 456 . 1 . 1 100 100 ARG H H 1 10.879 0.020 . . . . . . X 100 ARG H . 34460 1 457 . 1 . 1 100 100 ARG C C 13 174.490 0.400 . . . . . . X 100 ARG C . 34460 1 458 . 1 . 1 100 100 ARG CA C 13 57.134 0.400 . . . . . . X 100 ARG CA . 34460 1 459 . 1 . 1 100 100 ARG N N 15 116.692 0.400 . . . . . . X 100 ARG N . 34460 1 460 . 1 . 1 105 105 GLY H H 1 9.259 0.020 . . . . . . X 105 GLY H . 34460 1 461 . 1 . 1 105 105 GLY HA2 H 1 5.831 0.020 . . . . . . X 105 GLY HA2 . 34460 1 462 . 1 . 1 105 105 GLY HA3 H 1 4.146 0.020 . . . . . . X 105 GLY HA3 . 34460 1 463 . 1 . 1 105 105 GLY CA C 13 43.667 0.400 . . . . . . X 105 GLY CA . 34460 1 464 . 1 . 1 105 105 GLY N N 15 103.356 0.400 . . . . . . X 105 GLY N . 34460 1 465 . 1 . 1 106 106 PHE H H 1 9.289 0.020 . . . . . . X 106 PHE H . 34460 1 466 . 1 . 1 106 106 PHE HA H 1 4.673 0.020 . . . . . . X 106 PHE HA . 34460 1 467 . 1 . 1 106 106 PHE C C 13 173.934 0.400 . . . . . . X 106 PHE C . 34460 1 468 . 1 . 1 106 106 PHE CA C 13 57.658 0.400 . . . . . . X 106 PHE CA . 34460 1 469 . 1 . 1 106 106 PHE CB C 13 37.178 0.400 . . . . . . X 106 PHE CB . 34460 1 470 . 1 . 1 106 106 PHE N N 15 120.037 0.400 . . . . . . X 106 PHE N . 34460 1 471 . 1 . 1 107 107 GLY H H 1 9.459 0.020 . . . . . . X 107 GLY H . 34460 1 472 . 1 . 1 107 107 GLY HA2 H 1 3.876 0.020 . . . . . . X 107 GLY HA2 . 34460 1 473 . 1 . 1 107 107 GLY HA3 H 1 3.876 0.020 . . . . . . X 107 GLY HA3 . 34460 1 474 . 1 . 1 107 107 GLY C C 13 170.816 0.400 . . . . . . X 107 GLY C . 34460 1 475 . 1 . 1 107 107 GLY CA C 13 45.512 0.400 . . . . . . X 107 GLY CA . 34460 1 476 . 1 . 1 107 107 GLY N N 15 110.314 0.400 . . . . . . X 107 GLY N . 34460 1 477 . 1 . 1 108 108 ASP H H 1 8.312 0.020 . . . . . . X 108 ASP H . 34460 1 478 . 1 . 1 108 108 ASP HA H 1 4.815 0.020 . . . . . . X 108 ASP HA . 34460 1 479 . 1 . 1 108 108 ASP HB2 H 1 2.671 0.020 . . . . . . X 108 ASP HB2 . 34460 1 480 . 1 . 1 108 108 ASP HB3 H 1 2.671 0.020 . . . . . . X 108 ASP HB3 . 34460 1 481 . 1 . 1 108 108 ASP C C 13 173.466 0.400 . . . . . . X 108 ASP C . 34460 1 482 . 1 . 1 108 108 ASP CA C 13 53.141 0.400 . . . . . . X 108 ASP CA . 34460 1 483 . 1 . 1 108 108 ASP CB C 13 38.832 0.400 . . . . . . X 108 ASP CB . 34460 1 484 . 1 . 1 108 108 ASP N N 15 116.090 0.400 . . . . . . X 108 ASP N . 34460 1 485 . 1 . 1 109 109 ALA H H 1 7.496 0.020 . . . . . . X 109 ALA H . 34460 1 486 . 1 . 1 109 109 ALA HA H 1 4.390 0.020 . . . . . . X 109 ALA HA . 34460 1 487 . 1 . 1 109 109 ALA HB1 H 1 1.308 0.020 . . . . . . X 109 ALA HB1 . 34460 1 488 . 1 . 1 109 109 ALA HB2 H 1 1.308 0.020 . . . . . . X 109 ALA HB2 . 34460 1 489 . 1 . 1 109 109 ALA HB3 H 1 1.308 0.020 . . . . . . X 109 ALA HB3 . 34460 1 490 . 1 . 1 109 109 ALA C C 13 173.714 0.400 . . . . . . X 109 ALA C . 34460 1 491 . 1 . 1 109 109 ALA CA C 13 51.186 0.400 . . . . . . X 109 ALA CA . 34460 1 492 . 1 . 1 109 109 ALA CB C 13 19.260 0.400 . . . . . . X 109 ALA CB . 34460 1 493 . 1 . 1 109 109 ALA N N 15 121.883 0.400 . . . . . . X 109 ALA N . 34460 1 494 . 1 . 1 110 110 LEU H H 1 7.666 0.020 . . . . . . X 110 LEU H . 34460 1 495 . 1 . 1 110 110 LEU HA H 1 4.493 0.020 . . . . . . X 110 LEU HA . 34460 1 496 . 1 . 1 110 110 LEU C C 13 173.187 0.400 . . . . . . X 110 LEU C . 34460 1 497 . 1 . 1 110 110 LEU CB C 13 41.313 0.400 . . . . . . X 110 LEU CB . 34460 1 498 . 1 . 1 110 110 LEU N N 15 117.815 0.400 . . . . . . X 110 LEU N . 34460 1 499 . 1 . 1 111 111 ASP H H 1 8.608 0.020 . . . . . . X 111 ASP H . 34460 1 500 . 1 . 1 111 111 ASP HA H 1 4.506 0.020 . . . . . . X 111 ASP HA . 34460 1 501 . 1 . 1 111 111 ASP HB2 H 1 2.581 0.020 . . . . . . X 111 ASP HB2 . 34460 1 502 . 1 . 1 111 111 ASP HB3 H 1 2.581 0.020 . . . . . . X 111 ASP HB3 . 34460 1 503 . 1 . 1 111 111 ASP C C 13 173.773 0.400 . . . . . . X 111 ASP C . 34460 1 504 . 1 . 1 111 111 ASP CB C 13 40.652 0.400 . . . . . . X 111 ASP CB . 34460 1 505 . 1 . 1 111 111 ASP N N 15 120.952 0.400 . . . . . . X 111 ASP N . 34460 1 506 . 1 . 1 112 112 GLU H H 1 8.287 0.020 . . . . . . X 112 GLU H . 34460 1 507 . 1 . 1 112 112 GLU HA H 1 4.530 0.020 . . . . . . X 112 GLU HA . 34460 1 508 . 1 . 1 112 112 GLU C C 13 175.574 0.400 . . . . . . X 112 GLU C . 34460 1 509 . 1 . 1 112 112 GLU CA C 13 58.484 0.400 . . . . . . X 112 GLU CA . 34460 1 510 . 1 . 1 112 112 GLU CB C 13 27.806 0.400 . . . . . . X 112 GLU CB . 34460 1 511 . 1 . 1 112 112 GLU N N 15 120.075 0.400 . . . . . . X 112 GLU N . 34460 1 512 . 1 . 1 113 113 ARG H H 1 8.350 0.020 . . . . . . X 113 ARG H . 34460 1 513 . 1 . 1 113 113 ARG HA H 1 3.863 0.020 . . . . . . X 113 ARG HA . 34460 1 514 . 1 . 1 113 113 ARG C C 13 173.978 0.400 . . . . . . X 113 ARG C . 34460 1 515 . 1 . 1 113 113 ARG CB C 13 28.412 0.400 . . . . . . X 113 ARG CB . 34460 1 516 . 1 . 1 113 113 ARG N N 15 117.963 0.400 . . . . . . X 113 ARG N . 34460 1 517 . 1 . 1 114 114 ASP H H 1 7.128 0.020 . . . . . . X 114 ASP H . 34460 1 518 . 1 . 1 114 114 ASP HA H 1 3.722 0.020 . . . . . . X 114 ASP HA . 34460 1 519 . 1 . 1 114 114 ASP HB2 H 1 2.967 0.020 . . . . . . X 114 ASP HB2 . 34460 1 520 . 1 . 1 114 114 ASP HB3 H 1 2.967 0.020 . . . . . . X 114 ASP HB3 . 34460 1 521 . 1 . 1 114 114 ASP C C 13 174.769 0.400 . . . . . . X 114 ASP C . 34460 1 522 . 1 . 1 114 114 ASP CA C 13 55.096 0.400 . . . . . . X 114 ASP CA . 34460 1 523 . 1 . 1 114 114 ASP CB C 13 40.100 0.400 . . . . . . X 114 ASP CB . 34460 1 524 . 1 . 1 114 114 ASP N N 15 116.059 0.400 . . . . . . X 114 ASP N . 34460 1 525 . 1 . 1 115 115 ILE H H 1 6.942 0.020 . . . . . . X 115 ILE H . 34460 1 526 . 1 . 1 115 115 ILE HA H 1 2.731 0.020 . . . . . . X 115 ILE HA . 34460 1 527 . 1 . 1 115 115 ILE C C 13 174.593 0.400 . . . . . . X 115 ILE C . 34460 1 528 . 1 . 1 115 115 ILE CA C 13 62.835 0.400 . . . . . . X 115 ILE CA . 34460 1 529 . 1 . 1 115 115 ILE CB C 13 33.705 0.400 . . . . . . X 115 ILE CB . 34460 1 530 . 1 . 1 115 115 ILE N N 15 116.892 0.400 . . . . . . X 115 ILE N . 34460 1 531 . 1 . 1 116 116 TRP H H 1 7.367 0.020 . . . . . . X 116 TRP H . 34460 1 532 . 1 . 1 116 116 TRP HA H 1 4.326 0.020 . . . . . . X 116 TRP HA . 34460 1 533 . 1 . 1 116 116 TRP C C 13 175.588 0.400 . . . . . . X 116 TRP C . 34460 1 534 . 1 . 1 116 116 TRP CA C 13 57.823 0.400 . . . . . . X 116 TRP CA . 34460 1 535 . 1 . 1 116 116 TRP CB C 13 27.640 0.400 . . . . . . X 116 TRP CB . 34460 1 536 . 1 . 1 116 116 TRP N N 15 119.723 0.400 . . . . . . X 116 TRP N . 34460 1 537 . 1 . 1 117 117 ASP H H 1 8.670 0.020 . . . . . . X 117 ASP H . 34460 1 538 . 1 . 1 117 117 ASP HA H 1 4.146 0.020 . . . . . . X 117 ASP HA . 34460 1 539 . 1 . 1 117 117 ASP C C 13 176.525 0.400 . . . . . . X 117 ASP C . 34460 1 540 . 1 . 1 117 117 ASP CA C 13 56.253 0.400 . . . . . . X 117 ASP CA . 34460 1 541 . 1 . 1 117 117 ASP CB C 13 37.730 0.400 . . . . . . X 117 ASP CB . 34460 1 542 . 1 . 1 117 117 ASP N N 15 120.483 0.400 . . . . . . X 117 ASP N . 34460 1 543 . 1 . 1 118 118 LEU H H 1 7.514 0.020 . . . . . . X 118 LEU H . 34460 1 544 . 1 . 1 118 118 LEU HA H 1 3.387 0.020 . . . . . . X 118 LEU HA . 34460 1 545 . 1 . 1 118 118 LEU C C 13 175.911 0.400 . . . . . . X 118 LEU C . 34460 1 546 . 1 . 1 118 118 LEU CA C 13 56.584 0.400 . . . . . . X 118 LEU CA . 34460 1 547 . 1 . 1 118 118 LEU CB C 13 40.321 0.400 . . . . . . X 118 LEU CB . 34460 1 548 . 1 . 1 118 118 LEU N N 15 120.609 0.400 . . . . . . X 118 LEU N . 34460 1 549 . 1 . 1 119 119 VAL H H 1 7.798 0.020 . . . . . . X 119 VAL H . 34460 1 550 . 1 . 1 119 119 VAL HA H 1 2.757 0.020 . . . . . . X 119 VAL HA . 34460 1 551 . 1 . 1 119 119 VAL C C 13 173.890 0.400 . . . . . . X 119 VAL C . 34460 1 552 . 1 . 1 119 119 VAL CA C 13 66.030 0.400 . . . . . . X 119 VAL CA . 34460 1 553 . 1 . 1 119 119 VAL CB C 13 29.129 0.400 . . . . . . X 119 VAL CB . 34460 1 554 . 1 . 1 119 119 VAL N N 15 121.047 0.400 . . . . . . X 119 VAL N . 34460 1 555 . 1 . 1 120 120 ASN H H 1 8.582 0.020 . . . . . . X 120 ASN H . 34460 1 556 . 1 . 1 120 120 ASN HA H 1 4.069 0.020 . . . . . . X 120 ASN HA . 34460 1 557 . 1 . 1 120 120 ASN C C 13 175.779 0.400 . . . . . . X 120 ASN C . 34460 1 558 . 1 . 1 120 120 ASN CA C 13 53.995 0.400 . . . . . . X 120 ASN CA . 34460 1 559 . 1 . 1 120 120 ASN CB C 13 34.587 0.400 . . . . . . X 120 ASN CB . 34460 1 560 . 1 . 1 120 120 ASN N N 15 119.435 0.400 . . . . . . X 120 ASN N . 34460 1 561 . 1 . 1 121 121 PHE H H 1 8.500 0.020 . . . . . . X 121 PHE H . 34460 1 562 . 1 . 1 121 121 PHE HA H 1 3.992 0.020 . . . . . . X 121 PHE HA . 34460 1 563 . 1 . 1 121 121 PHE C C 13 173.173 0.400 . . . . . . X 121 PHE C . 34460 1 564 . 1 . 1 121 121 PHE CA C 13 60.192 0.400 . . . . . . X 121 PHE CA . 34460 1 565 . 1 . 1 121 121 PHE CB C 13 37.895 0.400 . . . . . . X 121 PHE CB . 34460 1 566 . 1 . 1 121 121 PHE N N 15 122.130 0.400 . . . . . . X 121 PHE N . 34460 1 567 . 1 . 1 122 122 MET H H 1 8.359 0.020 . . . . . . X 122 MET H . 34460 1 568 . 1 . 1 122 122 MET HA H 1 3.207 0.020 . . . . . . X 122 MET HA . 34460 1 569 . 1 . 1 122 122 MET C C 13 175.222 0.400 . . . . . . X 122 MET C . 34460 1 570 . 1 . 1 122 122 MET CA C 13 58.511 0.400 . . . . . . X 122 MET CA . 34460 1 571 . 1 . 1 122 122 MET CB C 13 32.437 0.400 . . . . . . X 122 MET CB . 34460 1 572 . 1 . 1 122 122 MET N N 15 118.811 0.400 . . . . . . X 122 MET N . 34460 1 573 . 1 . 1 123 123 ARG H H 1 8.426 0.020 . . . . . . X 123 ARG H . 34460 1 574 . 1 . 1 123 123 ARG HA H 1 3.696 0.020 . . . . . . X 123 ARG HA . 34460 1 575 . 1 . 1 123 123 ARG C C 13 175.837 0.400 . . . . . . X 123 ARG C . 34460 1 576 . 1 . 1 123 123 ARG CA C 13 56.969 0.400 . . . . . . X 123 ARG CA . 34460 1 577 . 1 . 1 123 123 ARG CB C 13 27.034 0.400 . . . . . . X 123 ARG CB . 34460 1 578 . 1 . 1 123 123 ARG N N 15 117.272 0.400 . . . . . . X 123 ARG N . 34460 1 579 . 1 . 1 124 124 ASP H H 1 7.703 0.020 . . . . . . X 124 ASP H . 34460 1 580 . 1 . 1 124 124 ASP HA H 1 4.056 0.020 . . . . . . X 124 ASP HA . 34460 1 581 . 1 . 1 124 124 ASP HB2 H 1 2.452 0.020 . . . . . . X 124 ASP HB2 . 34460 1 582 . 1 . 1 124 124 ASP HB3 H 1 2.452 0.020 . . . . . . X 124 ASP HB3 . 34460 1 583 . 1 . 1 124 124 ASP CA C 13 56.088 0.400 . . . . . . X 124 ASP CA . 34460 1 584 . 1 . 1 124 124 ASP CB C 13 42.306 0.400 . . . . . . X 124 ASP CB . 34460 1 585 . 1 . 1 124 124 ASP N N 15 119.237 0.400 . . . . . . X 124 ASP N . 34460 1 586 . 1 . 1 125 125 ARG H H 1 7.814 0.020 . . . . . . X 125 ARG H . 34460 1 587 . 1 . 1 125 125 ARG HA H 1 3.902 0.020 . . . . . . X 125 ARG HA . 34460 1 588 . 1 . 1 125 125 ARG C C 13 176.145 0.400 . . . . . . X 125 ARG C . 34460 1 589 . 1 . 1 125 125 ARG CA C 13 54.683 0.400 . . . . . . X 125 ARG CA . 34460 1 590 . 1 . 1 125 125 ARG CB C 13 28.357 0.400 . . . . . . X 125 ARG CB . 34460 1 591 . 1 . 1 125 125 ARG N N 15 115.932 0.400 . . . . . . X 125 ARG N . 34460 1 592 . 1 . 1 126 126 ALA H H 1 8.174 0.020 . . . . . . X 126 ALA H . 34460 1 593 . 1 . 1 126 126 ALA HA H 1 4.262 0.020 . . . . . . X 126 ALA HA . 34460 1 594 . 1 . 1 126 126 ALA C C 13 175.954 0.400 . . . . . . X 126 ALA C . 34460 1 595 . 1 . 1 126 126 ALA CA C 13 52.452 0.400 . . . . . . X 126 ALA CA . 34460 1 596 . 1 . 1 126 126 ALA CB C 13 17.055 0.400 . . . . . . X 126 ALA CB . 34460 1 597 . 1 . 1 126 126 ALA N N 15 121.025 0.400 . . . . . . X 126 ALA N . 34460 1 598 . 1 . 1 127 127 GLN H H 1 7.853 0.020 . . . . . . X 127 GLN H . 34460 1 599 . 1 . 1 127 127 GLN HA H 1 4.210 0.020 . . . . . . X 127 GLN HA . 34460 1 600 . 1 . 1 127 127 GLN C C 13 174.886 0.400 . . . . . . X 127 GLN C . 34460 1 601 . 1 . 1 127 127 GLN CA C 13 55.620 0.400 . . . . . . X 127 GLN CA . 34460 1 602 . 1 . 1 127 127 GLN CB C 13 27.420 0.400 . . . . . . X 127 GLN CB . 34460 1 603 . 1 . 1 127 127 GLN N N 15 117.001 0.400 . . . . . . X 127 GLN N . 34460 1 604 . 1 . 1 128 128 GLY H H 1 8.082 0.020 . . . . . . X 128 GLY H . 34460 1 605 . 1 . 1 128 128 GLY HA2 H 1 3.902 0.020 . . . . . . X 128 GLY HA2 . 34460 1 606 . 1 . 1 128 128 GLY HA3 H 1 3.902 0.020 . . . . . . X 128 GLY HA3 . 34460 1 607 . 1 . 1 128 128 GLY C C 13 172.236 0.400 . . . . . . X 128 GLY C . 34460 1 608 . 1 . 1 128 128 GLY CA C 13 44.383 0.400 . . . . . . X 128 GLY CA . 34460 1 609 . 1 . 1 128 128 GLY N N 15 108.002 0.400 . . . . . . X 128 GLY N . 34460 1 610 . 1 . 1 129 129 ALA H H 1 7.861 0.020 . . . . . . X 129 ALA H . 34460 1 611 . 1 . 1 129 129 ALA HA H 1 4.288 0.020 . . . . . . X 129 ALA HA . 34460 1 612 . 1 . 1 129 129 ALA HB1 H 1 1.436 0.020 . . . . . . X 129 ALA HB1 . 34460 1 613 . 1 . 1 129 129 ALA HB2 H 1 1.436 0.020 . . . . . . X 129 ALA HB2 . 34460 1 614 . 1 . 1 129 129 ALA HB3 H 1 1.436 0.020 . . . . . . X 129 ALA HB3 . 34460 1 615 . 1 . 1 129 129 ALA C C 13 175.588 0.400 . . . . . . X 129 ALA C . 34460 1 616 . 1 . 1 129 129 ALA CA C 13 51.516 0.400 . . . . . . X 129 ALA CA . 34460 1 617 . 1 . 1 129 129 ALA CB C 13 17.496 0.400 . . . . . . X 129 ALA CB . 34460 1 618 . 1 . 1 129 129 ALA N N 15 123.371 0.400 . . . . . . X 129 ALA N . 34460 1 619 . 1 . 1 130 130 ALA H H 1 7.937 0.020 . . . . . . X 130 ALA H . 34460 1 620 . 1 . 1 130 130 ALA HA H 1 4.197 0.020 . . . . . . X 130 ALA HA . 34460 1 621 . 1 . 1 130 130 ALA HB1 H 1 1.398 0.020 . . . . . . X 130 ALA HB1 . 34460 1 622 . 1 . 1 130 130 ALA HB2 H 1 1.398 0.020 . . . . . . X 130 ALA HB2 . 34460 1 623 . 1 . 1 130 130 ALA HB3 H 1 1.398 0.020 . . . . . . X 130 ALA HB3 . 34460 1 624 . 1 . 1 130 130 ALA C C 13 175.666 0.400 . . . . . . X 130 ALA C . 34460 1 625 . 1 . 1 130 130 ALA CA C 13 51.268 0.400 . . . . . . X 130 ALA CA . 34460 1 626 . 1 . 1 130 130 ALA CB C 13 17.055 0.400 . . . . . . X 130 ALA CB . 34460 1 627 . 1 . 1 130 130 ALA N N 15 121.718 0.400 . . . . . . X 130 ALA N . 34460 1 628 . 1 . 1 131 131 LEU H H 1 7.945 0.020 . . . . . . X 131 LEU H . 34460 1 629 . 1 . 1 131 131 LEU HA H 1 4.262 0.020 . . . . . . X 131 LEU HA . 34460 1 630 . 1 . 1 131 131 LEU C C 13 174.783 0.400 . . . . . . X 131 LEU C . 34460 1 631 . 1 . 1 131 131 LEU CA C 13 53.609 0.400 . . . . . . X 131 LEU CA . 34460 1 632 . 1 . 1 131 131 LEU CB C 13 40.486 0.400 . . . . . . X 131 LEU CB . 34460 1 633 . 1 . 1 131 131 LEU N N 15 120.063 0.400 . . . . . . X 131 LEU N . 34460 1 634 . 1 . 1 132 132 ALA H H 1 8.031 0.020 . . . . . . X 132 ALA H . 34460 1 635 . 1 . 1 132 132 ALA HA H 1 4.288 0.020 . . . . . . X 132 ALA HA . 34460 1 636 . 1 . 1 132 132 ALA HB1 H 1 1.398 0.020 . . . . . . X 132 ALA HB1 . 34460 1 637 . 1 . 1 132 132 ALA HB2 H 1 1.398 0.020 . . . . . . X 132 ALA HB2 . 34460 1 638 . 1 . 1 132 132 ALA HB3 H 1 1.398 0.020 . . . . . . X 132 ALA HB3 . 34460 1 639 . 1 . 1 132 132 ALA C C 13 175.603 0.400 . . . . . . X 132 ALA C . 34460 1 640 . 1 . 1 132 132 ALA CA C 13 51.186 0.400 . . . . . . X 132 ALA CA . 34460 1 641 . 1 . 1 132 132 ALA CB C 13 17.441 0.400 . . . . . . X 132 ALA CB . 34460 1 642 . 1 . 1 132 132 ALA N N 15 123.929 0.400 . . . . . . X 132 ALA N . 34460 1 643 . 1 . 1 133 133 GLY H H 1 8.235 0.020 . . . . . . X 133 GLY H . 34460 1 644 . 1 . 1 133 133 GLY HA2 H 1 3.992 0.020 . . . . . . X 133 GLY HA2 . 34460 1 645 . 1 . 1 133 133 GLY HA3 H 1 3.992 0.020 . . . . . . X 133 GLY HA3 . 34460 1 646 . 1 . 1 133 133 GLY C C 13 171.665 0.400 . . . . . . X 133 GLY C . 34460 1 647 . 1 . 1 133 133 GLY CA C 13 43.694 0.400 . . . . . . X 133 GLY CA . 34460 1 648 . 1 . 1 133 133 GLY N N 15 107.705 0.400 . . . . . . X 133 GLY N . 34460 1 649 . 1 . 1 134 134 THR H H 1 7.979 0.020 . . . . . . X 134 THR H . 34460 1 650 . 1 . 1 134 134 THR HA H 1 4.416 0.020 . . . . . . X 134 THR HA . 34460 1 651 . 1 . 1 134 134 THR HG21 H 1 1.141 0.020 . . . . . . X 134 THR HG21 . 34460 1 652 . 1 . 1 134 134 THR HG22 H 1 1.141 0.020 . . . . . . X 134 THR HG22 . 34460 1 653 . 1 . 1 134 134 THR HG23 H 1 1.141 0.020 . . . . . . X 134 THR HG23 . 34460 1 654 . 1 . 1 134 134 THR C C 13 171.021 0.400 . . . . . . X 134 THR C . 34460 1 655 . 1 . 1 134 134 THR CA C 13 59.889 0.400 . . . . . . X 134 THR CA . 34460 1 656 . 1 . 1 134 134 THR CB C 13 68.218 0.400 . . . . . . X 134 THR CB . 34460 1 657 . 1 . 1 134 134 THR N N 15 112.737 0.400 . . . . . . X 134 THR N . 34460 1 658 . 1 . 1 135 135 ASN H H 1 8.091 0.020 . . . . . . X 135 ASN H . 34460 1 659 . 1 . 1 135 135 ASN HA H 1 4.480 0.020 . . . . . . X 135 ASN HA . 34460 1 660 . 1 . 1 135 135 ASN HB2 H 1 2.722 0.020 . . . . . . X 135 ASN HB2 . 34460 1 661 . 1 . 1 135 135 ASN HB3 H 1 2.722 0.020 . . . . . . X 135 ASN HB3 . 34460 1 662 . 1 . 1 135 135 ASN C C 13 176.555 0.400 . . . . . . X 135 ASN C . 34460 1 663 . 1 . 1 135 135 ASN CA C 13 53.224 0.400 . . . . . . X 135 ASN CA . 34460 1 664 . 1 . 1 135 135 ASN CB C 13 39.218 0.400 . . . . . . X 135 ASN CB . 34460 1 665 . 1 . 1 135 135 ASN N N 15 126.059 0.400 . . . . . . X 135 ASN N . 34460 1 666 . 1 . 1 142 142 ALA H H 1 8.162 0.020 . . . . . . X 142 ALA H . 34460 1 667 . 1 . 1 142 142 ALA HA H 1 4.197 0.020 . . . . . . X 142 ALA HA . 34460 1 668 . 1 . 1 142 142 ALA HB1 H 1 1.282 0.020 . . . . . . X 142 ALA HB1 . 34460 1 669 . 1 . 1 142 142 ALA HB2 H 1 1.282 0.020 . . . . . . X 142 ALA HB2 . 34460 1 670 . 1 . 1 142 142 ALA HB3 H 1 1.282 0.020 . . . . . . X 142 ALA HB3 . 34460 1 671 . 1 . 1 142 142 ALA C C 13 174.710 0.400 . . . . . . X 142 ALA C . 34460 1 672 . 1 . 1 142 142 ALA CA C 13 50.745 0.400 . . . . . . X 142 ALA CA . 34460 1 673 . 1 . 1 142 142 ALA CB C 13 17.386 0.400 . . . . . . X 142 ALA CB . 34460 1 674 . 1 . 1 142 142 ALA N N 15 124.880 0.400 . . . . . . X 142 ALA N . 34460 1 675 . 1 . 1 143 143 ALA H H 1 8.136 0.020 . . . . . . X 143 ALA H . 34460 1 676 . 1 . 1 143 143 ALA HA H 1 4.159 0.020 . . . . . . X 143 ALA HA . 34460 1 677 . 1 . 1 143 143 ALA HB1 H 1 1.333 0.020 . . . . . . X 143 ALA HB1 . 34460 1 678 . 1 . 1 143 143 ALA HB2 H 1 1.333 0.020 . . . . . . X 143 ALA HB2 . 34460 1 679 . 1 . 1 143 143 ALA HB3 H 1 1.333 0.020 . . . . . . X 143 ALA HB3 . 34460 1 680 . 1 . 1 143 143 ALA C C 13 175.588 0.400 . . . . . . X 143 ALA C . 34460 1 681 . 1 . 1 143 143 ALA CA C 13 50.993 0.400 . . . . . . X 143 ALA CA . 34460 1 682 . 1 . 1 143 143 ALA CB C 13 17.717 0.400 . . . . . . X 143 ALA CB . 34460 1 683 . 1 . 1 143 143 ALA N N 15 122.994 0.400 . . . . . . X 143 ALA N . 34460 1 684 . 1 . 1 144 144 GLY H H 1 8.206 0.020 . . . . . . X 144 GLY H . 34460 1 685 . 1 . 1 144 144 GLY HA2 H 1 3.902 0.020 . . . . . . X 144 GLY HA2 . 34460 1 686 . 1 . 1 144 144 GLY HA3 H 1 3.902 0.020 . . . . . . X 144 GLY HA3 . 34460 1 687 . 1 . 1 144 144 GLY C C 13 171.138 0.400 . . . . . . X 144 GLY C . 34460 1 688 . 1 . 1 144 144 GLY CA C 13 43.529 0.400 . . . . . . X 144 GLY CA . 34460 1 689 . 1 . 1 144 144 GLY N N 15 107.549 0.400 . . . . . . X 144 GLY N . 34460 1 690 . 1 . 1 145 145 ASP H H 1 8.100 0.020 . . . . . . X 145 ASP H . 34460 1 691 . 1 . 1 145 145 ASP HA H 1 3.979 0.020 . . . . . . X 145 ASP HA . 34460 1 692 . 1 . 1 145 145 ASP C C 13 173.348 0.400 . . . . . . X 145 ASP C . 34460 1 693 . 1 . 1 145 145 ASP CA C 13 52.480 0.400 . . . . . . X 145 ASP CA . 34460 1 694 . 1 . 1 145 145 ASP CB C 13 39.439 0.400 . . . . . . X 145 ASP CB . 34460 1 695 . 1 . 1 145 145 ASP N N 15 120.051 0.400 . . . . . . X 145 ASP N . 34460 1 696 . 1 . 1 146 146 HIS H H 1 7.991 0.020 . . . . . . X 146 HIS H . 34460 1 697 . 1 . 1 146 146 HIS C C 13 174.860 0.400 . . . . . . X 146 HIS C . 34460 1 698 . 1 . 1 146 146 HIS CA C 13 51.010 0.400 . . . . . . X 146 HIS CA . 34460 1 699 . 1 . 1 146 146 HIS N N 15 123.925 0.400 . . . . . . X 146 HIS N . 34460 1 stop_ save_