data_50731 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50731 _Entry.Title ; Backbone and heme resonance assignment of PpcAW45M mutant from G.metallireducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-23 _Entry.Accession_date 2021-01-23 _Entry.Last_release_date 2021-01-24 _Entry.Original_release_date 2021-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pilar Portela . C. . 0000-0003-1619-5036 50731 2 Carlos Salgueiro . A. . 0000-0003-1136-809X 50731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 74 50731 '1H chemical shifts' 113 50731 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 3 . . 2024-07-08 2021-01-23 update BMRB 'update related entry loop' 50731 2 . . 2022-09-12 2021-01-23 update BMRB 'update entry citation' 50731 1 . . 2021-04-26 2021-01-23 original author 'original release' 50731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50730 'PpcAF6L mutant from G.metallireducens' 50731 BMRB 50732 'PpcAF6LW45M mutant from G.metallireducens' 50731 BMRB 52505 'Heme chemical shift assignment of cytochrome PpcAW45M in 80 mM sodium phosphate buffer, 250 mM final ionic strength, pH 7' 50731 BMRB 52506 'Heme chemical shift assignment of the PpcAK19AW45M from Geobacter metallireducens' 50731 BMRB 52507 'Heme chemical shift assignment of the PpcAG25PW45M from Geobacter metallireducens' 50731 BMRB 52508 'Heme chemical shift assignment of the PpcAK19AG25PW45M from Geobacter metallireducens' 50731 BMRB 52509 'Heme chemical shift assignment of the PpcAK19AG25PN26DW45M from Geobacter metallireducens' 50731 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50731 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33915126 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A unique aromatic residue modulates the redox range of a periplasmic multiheme cytochrome from Geobacter metallireducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 296 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 100711 _Citation.Page_last 100711 _Citation.Year 2021 _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 Pilar Portela . C. . . 50731 1 2 Marta Silva . A. . . 50731 1 3 Liliana Teixeira . R. . . 50731 1 4 Carlos Salgueiro . A. . . 50731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50731 _Assembly.ID 1 _Assembly.Name 'Cytochrome PpcAW45M' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 3 _Assembly.Metal_ions 3 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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 PpcAW45M_polypeptide 1 $entity_1 . . yes native no no . . . 50731 1 2 'HEM 1' 2 $entity_HEM . . yes native no no . . . 50731 1 3 'HEM 2' 2 $entity_HEM . . yes native no no . . . 50731 1 4 'HEM 3' 2 $entity_HEM . . yes native no no . . . 50731 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 thioether single . 1 . 1 CYS 27 27 SG . 2 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 2 thioether single . 1 . 1 CYS 30 30 SG . 2 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 3 thioether single . 1 . 1 CYS 50 50 SG . 3 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 4 thioether single . 1 . 1 CYS 53 53 SG . 3 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 5 thioether single . 1 . 1 CYS 64 64 SG . 4 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 6 thioether single . 1 . 1 CYS 67 67 SG . 4 . 2 HEM 1 1 C . . . . . . . . . . . . 50731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50731 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ADELTFKAKNGDVKFPHKKH QQVVGNCKKCHEKGPGKIEG FGKDMAHKTCKGCHEEMKKG PTKCGDCHKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 50731 1 2 . ASP . 50731 1 3 . GLU . 50731 1 4 . LEU . 50731 1 5 . THR . 50731 1 6 . PHE . 50731 1 7 . LYS . 50731 1 8 . ALA . 50731 1 9 . LYS . 50731 1 10 . ASN . 50731 1 11 . GLY . 50731 1 12 . ASP . 50731 1 13 . VAL . 50731 1 14 . LYS . 50731 1 15 . PHE . 50731 1 16 . PRO . 50731 1 17 . HIS . 50731 1 18 . LYS . 50731 1 19 . LYS . 50731 1 20 . HIS . 50731 1 21 . GLN . 50731 1 22 . GLN . 50731 1 23 . VAL . 50731 1 24 . VAL . 50731 1 25 . GLY . 50731 1 26 . ASN . 50731 1 27 . CYS . 50731 1 28 . LYS . 50731 1 29 . LYS . 50731 1 30 . CYS . 50731 1 31 . HIS . 50731 1 32 . GLU . 50731 1 33 . LYS . 50731 1 34 . GLY . 50731 1 35 . PRO . 50731 1 36 . GLY . 50731 1 37 . LYS . 50731 1 38 . ILE . 50731 1 39 . GLU . 50731 1 40 . GLY . 50731 1 41 . PHE . 50731 1 42 . GLY . 50731 1 43 . LYS . 50731 1 44 . ASP . 50731 1 45 . MET . 50731 1 46 . ALA . 50731 1 47 . HIS . 50731 1 48 . LYS . 50731 1 49 . THR . 50731 1 50 . CYS . 50731 1 51 . LYS . 50731 1 52 . GLY . 50731 1 53 . CYS . 50731 1 54 . HIS . 50731 1 55 . GLU . 50731 1 56 . GLU . 50731 1 57 . MET . 50731 1 58 . LYS . 50731 1 59 . LYS . 50731 1 60 . GLY . 50731 1 61 . PRO . 50731 1 62 . THR . 50731 1 63 . LYS . 50731 1 64 . CYS . 50731 1 65 . GLY . 50731 1 66 . ASP . 50731 1 67 . CYS . 50731 1 68 . HIS . 50731 1 69 . LYS . 50731 1 70 . LYS . 50731 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 . ALA 1 1 50731 1 . ASP 2 2 50731 1 . GLU 3 3 50731 1 . LEU 4 4 50731 1 . THR 5 5 50731 1 . PHE 6 6 50731 1 . LYS 7 7 50731 1 . ALA 8 8 50731 1 . LYS 9 9 50731 1 . ASN 10 10 50731 1 . GLY 11 11 50731 1 . ASP 12 12 50731 1 . VAL 13 13 50731 1 . LYS 14 14 50731 1 . PHE 15 15 50731 1 . PRO 16 16 50731 1 . HIS 17 17 50731 1 . LYS 18 18 50731 1 . LYS 19 19 50731 1 . HIS 20 20 50731 1 . GLN 21 21 50731 1 . GLN 22 22 50731 1 . VAL 23 23 50731 1 . VAL 24 24 50731 1 . GLY 25 25 50731 1 . ASN 26 26 50731 1 . CYS 27 27 50731 1 . LYS 28 28 50731 1 . LYS 29 29 50731 1 . CYS 30 30 50731 1 . HIS 31 31 50731 1 . GLU 32 32 50731 1 . LYS 33 33 50731 1 . GLY 34 34 50731 1 . PRO 35 35 50731 1 . GLY 36 36 50731 1 . LYS 37 37 50731 1 . ILE 38 38 50731 1 . GLU 39 39 50731 1 . GLY 40 40 50731 1 . PHE 41 41 50731 1 . GLY 42 42 50731 1 . LYS 43 43 50731 1 . ASP 44 44 50731 1 . MET 45 45 50731 1 . ALA 46 46 50731 1 . HIS 47 47 50731 1 . LYS 48 48 50731 1 . THR 49 49 50731 1 . CYS 50 50 50731 1 . LYS 51 51 50731 1 . GLY 52 52 50731 1 . CYS 53 53 50731 1 . HIS 54 54 50731 1 . GLU 55 55 50731 1 . GLU 56 56 50731 1 . MET 57 57 50731 1 . LYS 58 58 50731 1 . LYS 59 59 50731 1 . GLY 60 60 50731 1 . PRO 61 61 50731 1 . THR 62 62 50731 1 . LYS 63 63 50731 1 . CYS 64 64 50731 1 . GLY 65 65 50731 1 . ASP 66 66 50731 1 . CYS 67 67 50731 1 . HIS 68 68 50731 1 . LYS 69 69 50731 1 . LYS 70 70 50731 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 50731 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50731 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50731 2 HEM 'Three letter code' 50731 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 50731 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50731 _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 . 28232 organism . 'Geobacter metallireducens' 'Geobacter metallireducens' . . Bacteria . Geobacter metallireducens . GS-15 . . . . . . . . . . . 50731 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50731 _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' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pCSGmet2902 . . . 50731 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 50731 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 50731 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 50731 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 50731 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 50731 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50731 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 50731 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 50731 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 50731 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 50731 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 50731 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 50731 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 50731 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 50731 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 50731 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 50731 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 50731 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 50731 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 50731 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 50731 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 50731 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 50731 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 50731 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 50731 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 N N . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 50731 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 N N . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 50731 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 N N . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 50731 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 N N . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 50731 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 50731 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 N N . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 50731 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 N N . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 50731 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 50731 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 50731 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 50731 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 50731 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 50731 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 N N . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 50731 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 N N . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 50731 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 N N . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 50731 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 N N . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 50731 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 N N . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 50731 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 N N . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 50731 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 50731 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 50731 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 50731 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 50731 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 50731 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 50731 HEM NA NA NA NA . N . . N 0 . . . 1 Y N . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 50731 HEM NB NB NB NB . N . . N 0 . . . 1 N N . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 50731 HEM NC NC NC NC . N . . N 0 . . . 1 Y N . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 50731 HEM ND ND ND ND . N . . N 0 . . . 1 N N . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 50731 HEM FE FE FE FE . FE . . N 0 . . . 0 N N . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 50731 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 50731 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 50731 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 50731 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 N N . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 50731 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 N N . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 50731 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 N N . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 50731 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 50731 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 N N . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 50731 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 50731 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 N N . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 50731 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 N N . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 50731 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 N N . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 50731 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 N N . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 50731 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 50731 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 N N . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 50731 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 N N . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 50731 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 N N . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 50731 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 N N . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 50731 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 N N . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 50731 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 50731 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 N N . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 50731 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 N N . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 50731 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 N N . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 50731 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 N N . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 50731 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 N N . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 50731 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 N N . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 50731 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 N N . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 50731 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 N N . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 50731 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 N N . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 50731 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 50731 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 50731 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 50731 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A N N 1 . 50731 HEM 2 . DOUB CHA C4D N N 2 . 50731 HEM 3 . SING CHA HHA N N 3 . 50731 HEM 4 . SING CHB C4A N N 4 . 50731 HEM 5 . DOUB CHB C1B N N 5 . 50731 HEM 6 . SING CHB HHB N N 6 . 50731 HEM 7 . SING CHC C4B N N 7 . 50731 HEM 8 . DOUB CHC C1C N N 8 . 50731 HEM 9 . SING CHC HHC N N 9 . 50731 HEM 10 . DOUB CHD C4C N N 10 . 50731 HEM 11 . SING CHD C1D N N 11 . 50731 HEM 12 . SING CHD HHD N N 12 . 50731 HEM 13 . DOUB C1A C2A Y N 13 . 50731 HEM 14 . SING C1A NA Y N 14 . 50731 HEM 15 . SING C2A C3A Y N 15 . 50731 HEM 16 . SING C2A CAA N N 16 . 50731 HEM 17 . DOUB C3A C4A Y N 17 . 50731 HEM 18 . SING C3A CMA N N 18 . 50731 HEM 19 . SING C4A NA Y N 19 . 50731 HEM 20 . SING CMA HMA N N 20 . 50731 HEM 21 . SING CMA HMAA N N 21 . 50731 HEM 22 . SING CMA HMAB N N 22 . 50731 HEM 23 . SING CAA CBA N N 23 . 50731 HEM 24 . SING CAA HAA N N 24 . 50731 HEM 25 . SING CAA HAAA N N 25 . 50731 HEM 26 . SING CBA CGA N N 26 . 50731 HEM 27 . SING CBA HBA N N 27 . 50731 HEM 28 . SING CBA HBAA N N 28 . 50731 HEM 29 . DOUB CGA O1A N N 29 . 50731 HEM 30 . SING CGA O2A N N 30 . 50731 HEM 31 . SING C1B C2B N N 31 . 50731 HEM 32 . SING C1B NB N N 32 . 50731 HEM 33 . DOUB C2B C3B N N 33 . 50731 HEM 34 . SING C2B CMB N N 34 . 50731 HEM 35 . SING C3B C4B N N 35 . 50731 HEM 36 . SING C3B CAB N N 36 . 50731 HEM 37 . DOUB C4B NB N N 37 . 50731 HEM 38 . SING CMB HMB N N 38 . 50731 HEM 39 . SING CMB HMBA N N 39 . 50731 HEM 40 . SING CMB HMBB N N 40 . 50731 HEM 41 . DOUB CAB CBB N N 41 . 50731 HEM 42 . SING CAB HAB N N 42 . 50731 HEM 43 . SING CBB HBB N N 43 . 50731 HEM 44 . SING CBB HBBA N N 44 . 50731 HEM 45 . SING C1C C2C Y N 45 . 50731 HEM 46 . SING C1C NC Y N 46 . 50731 HEM 47 . DOUB C2C C3C Y N 47 . 50731 HEM 48 . SING C2C CMC N N 48 . 50731 HEM 49 . SING C3C C4C Y N 49 . 50731 HEM 50 . SING C3C CAC N N 50 . 50731 HEM 51 . SING C4C NC Y N 51 . 50731 HEM 52 . SING CMC HMC N N 52 . 50731 HEM 53 . SING CMC HMCA N N 53 . 50731 HEM 54 . SING CMC HMCB N N 54 . 50731 HEM 55 . DOUB CAC CBC N N 55 . 50731 HEM 56 . SING CAC HAC N N 56 . 50731 HEM 57 . SING CBC HBC N N 57 . 50731 HEM 58 . SING CBC HBCA N N 58 . 50731 HEM 59 . SING C1D C2D N N 59 . 50731 HEM 60 . DOUB C1D ND N N 60 . 50731 HEM 61 . DOUB C2D C3D N N 61 . 50731 HEM 62 . SING C2D CMD N N 62 . 50731 HEM 63 . SING C3D C4D N N 63 . 50731 HEM 64 . SING C3D CAD N N 64 . 50731 HEM 65 . SING C4D ND N N 65 . 50731 HEM 66 . SING CMD HMD N N 66 . 50731 HEM 67 . SING CMD HMDA N N 67 . 50731 HEM 68 . SING CMD HMDB N N 68 . 50731 HEM 69 . SING CAD CBD N N 69 . 50731 HEM 70 . SING CAD HAD N N 70 . 50731 HEM 71 . SING CAD HADA N N 71 . 50731 HEM 72 . SING CBD CGD N N 72 . 50731 HEM 73 . SING CBD HBD N N 73 . 50731 HEM 74 . SING CBD HBDA N N 74 . 50731 HEM 75 . DOUB CGD O1D N N 75 . 50731 HEM 76 . SING CGD O2D N N 76 . 50731 HEM 77 . SING O2A H2A N N 77 . 50731 HEM 78 . SING O2D H2D N N 78 . 50731 HEM 79 . SING FE NA N N 79 . 50731 HEM 80 . SING FE NB N N 80 . 50731 HEM 81 . SING FE NC N N 81 . 50731 HEM 82 . SING FE ND N N 82 . 50731 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50731 _Sample.ID 1 _Sample.Name 'Sample isotopically labeled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome PpcAW45M' '[U-100% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 50731 1 2 D2O [U-2H] . . . . . . 8 . . % . . . . 50731 1 3 H2O 'natural abundance' . . . . . . 92 . . % . . . . 50731 1 4 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 50731 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50731 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50731 _Sample.ID 2 _Sample.Name 'Sample in natural abundance' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 'Cytochrome PpcAW45M' 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 50731 2 2 D2O [U-2H] . . . . . . 100 . . % . . . . 50731 2 3 'sodium phosphate' 'natural abundance' . . . . . . 45 . . mM . . . . 50731 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 50731 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50731 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 50731 1 pH 7.1 . pH 50731 1 pressure 1 . atm 50731 1 temperature 298 . K 50731 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50731 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50731 1 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 50731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50731 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50731 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50731 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50731 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50731 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50731 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 50731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_shift_reference _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50731 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329118 . . . . . 50731 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 50731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PpcAW45M _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-1H TOCSY' . . . 50731 1 2 '2D 1H-1H NOESY' . . . 50731 1 3 '2D 1H-15N HSQC' . . . 50731 1 4 '2D 1H-1H TOCSY' . . . 50731 1 5 '2D 1H-1H NOESY' . . . 50731 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50731 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 GLU H H 1 7.545 0.000 . 1 . . . . . 3 GLU HN . 50731 1 2 . 1 . 1 3 3 GLU N N 15 118.944 0.000 . 1 . . . . . 3 GLU N . 50731 1 3 . 1 . 1 4 4 LEU H H 1 8.076 0.000 . 1 . . . . . 4 LEU HN . 50731 1 4 . 1 . 1 4 4 LEU N N 15 123.710 0.000 . 1 . . . . . 4 LEU N . 50731 1 5 . 1 . 1 5 5 THR H H 1 8.432 0.000 . 1 . . . . . 5 THR HN . 50731 1 6 . 1 . 1 5 5 THR N N 15 117.311 0.000 . 1 . . . . . 5 THR N . 50731 1 7 . 1 . 1 6 6 PHE H H 1 9.555 0.000 . 1 . . . . . 6 PHE HN . 50731 1 8 . 1 . 1 6 6 PHE N N 15 128.994 0.000 . 1 . . . . . 6 PHE N . 50731 1 9 . 1 . 1 7 7 LYS H H 1 9.067 0.000 . 1 . . . . . 7 LYS HN . 50731 1 10 . 1 . 1 7 7 LYS N N 15 125.710 0.000 . 1 . . . . . 7 LYS N . 50731 1 11 . 1 . 1 8 8 ALA H H 1 8.422 0.000 . 1 . . . . . 8 ALA HN . 50731 1 12 . 1 . 1 8 8 ALA N N 15 124.841 0.000 . 1 . . . . . 8 ALA N . 50731 1 13 . 1 . 1 9 9 LYS H H 1 10.367 0.000 . 1 . . . . . 9 LYS HN . 50731 1 14 . 1 . 1 9 9 LYS N N 15 125.650 0.000 . 1 . . . . . 9 LYS N . 50731 1 15 . 1 . 1 10 10 ASN H H 1 9.083 0.000 . 1 . . . . . 10 ASN HN . 50731 1 16 . 1 . 1 10 10 ASN HD21 H 1 0.881 0.000 . 2 . . . . . 10 ASN HD21 . 50731 1 17 . 1 . 1 10 10 ASN HD22 H 1 5.629 0.000 . 2 . . . . . 10 ASN HD22 . 50731 1 18 . 1 . 1 10 10 ASN N N 15 113.701 0.000 . 1 . . . . . 10 ASN N . 50731 1 19 . 1 . 1 10 10 ASN ND2 N 15 108.284 0.007 . 1 . . . . . 10 ASN ND2 . 50731 1 20 . 1 . 1 11 11 GLY H H 1 7.052 0.000 . 1 . . . . . 11 GLY HN . 50731 1 21 . 1 . 1 11 11 GLY N N 15 110.515 0.000 . 1 . . . . . 11 GLY N . 50731 1 22 . 1 . 1 12 12 ASP H H 1 8.047 0.000 . 1 . . . . . 12 ASP HN . 50731 1 23 . 1 . 1 12 12 ASP N N 15 129.303 0.000 . 1 . . . . . 12 ASP N . 50731 1 24 . 1 . 1 13 13 VAL H H 1 8.680 0.000 . 1 . . . . . 13 VAL HN . 50731 1 25 . 1 . 1 13 13 VAL N N 15 120.845 0.000 . 1 . . . . . 13 VAL N . 50731 1 26 . 1 . 1 14 14 LYS H H 1 8.960 0.000 . 1 . . . . . 14 LYS HN . 50731 1 27 . 1 . 1 14 14 LYS N N 15 128.907 0.000 . 1 . . . . . 14 LYS N . 50731 1 28 . 1 . 1 15 15 PHE H H 1 9.354 0.000 . 1 . . . . . 15 PHE HN . 50731 1 29 . 1 . 1 15 15 PHE N N 15 125.919 0.000 . 1 . . . . . 15 PHE N . 50731 1 30 . 1 . 1 17 17 HIS H H 1 6.518 0.000 . 1 . . . . . 17 HIS HN . 50731 1 31 . 1 . 1 17 17 HIS HD1 H 1 8.695 0.000 . 1 . . . . . 17 HIS HD1 . 50731 1 32 . 1 . 1 17 17 HIS N N 15 132.818 0.000 . 1 . . . . . 17 HIS N . 50731 1 33 . 1 . 1 17 17 HIS ND1 N 15 166.210 0.000 . 1 . . . . . 17 HIS ND1 . 50731 1 34 . 1 . 1 18 18 LYS H H 1 7.373 0.000 . 1 . . . . . 18 LYS HN . 50731 1 35 . 1 . 1 18 18 LYS N N 15 119.148 0.000 . 1 . . . . . 18 LYS N . 50731 1 36 . 1 . 1 19 19 LYS H H 1 7.215 0.000 . 1 . . . . . 19 LYS HN . 50731 1 37 . 1 . 1 19 19 LYS N N 15 118.378 0.000 . 1 . . . . . 19 LYS N . 50731 1 38 . 1 . 1 20 20 HIS H H 1 6.255 0.000 . 1 . . . . . 20 HIS HN . 50731 1 39 . 1 . 1 20 20 HIS HD1 H 1 7.980 0.000 . 1 . . . . . 20 HIS HD1 . 50731 1 40 . 1 . 1 20 20 HIS N N 15 114.051 0.000 . 1 . . . . . 20 HIS N . 50731 1 41 . 1 . 1 20 20 HIS ND1 N 15 162.776 0.000 . 1 . . . . . 20 HIS ND1 . 50731 1 42 . 1 . 1 21 21 GLN H H 1 7.365 0.000 . 1 . . . . . 21 GLN HN . 50731 1 43 . 1 . 1 21 21 GLN HE21 H 1 1.039 0.000 . 2 . . . . . 21 GLN HE21 . 50731 1 44 . 1 . 1 21 21 GLN N N 15 119.390 0.000 . 1 . . . . . 21 GLN N . 50731 1 45 . 1 . 1 21 21 GLN NE2 N 15 105.122 0.000 . 1 . . . . . 21 GLN NE2 . 50731 1 46 . 1 . 1 22 22 GLN H H 1 7.100 0.000 . 1 . . . . . 22 GLN HN . 50731 1 47 . 1 . 1 22 22 GLN HE21 H 1 6.705 0.000 . 2 . . . . . 22 GLN HE21 . 50731 1 48 . 1 . 1 22 22 GLN HE22 H 1 7.290 0.000 . 2 . . . . . 22 GLN HE22 . 50731 1 49 . 1 . 1 22 22 GLN N N 15 116.624 0.000 . 1 . . . . . 22 GLN N . 50731 1 50 . 1 . 1 22 22 GLN NE2 N 15 111.312 0.009 . 1 . . . . . 22 GLN NE2 . 50731 1 51 . 1 . 1 23 23 VAL H H 1 8.038 0.000 . 1 . . . . . 23 VAL HN . 50731 1 52 . 1 . 1 23 23 VAL N N 15 117.937 0.000 . 1 . . . . . 23 VAL N . 50731 1 53 . 1 . 1 24 24 VAL H H 1 8.746 0.000 . 1 . . . . . 24 VAL HN . 50731 1 54 . 1 . 1 24 24 VAL N N 15 120.221 0.000 . 1 . . . . . 24 VAL N . 50731 1 55 . 1 . 1 25 25 GLY H H 1 7.317 0.000 . 1 . . . . . 25 GLY HN . 50731 1 56 . 1 . 1 25 25 GLY N N 15 105.784 0.000 . 1 . . . . . 25 GLY N . 50731 1 57 . 1 . 1 26 26 ASN H H 1 7.708 0.000 . 1 . . . . . 26 ASN HN . 50731 1 58 . 1 . 1 26 26 ASN HD21 H 1 7.062 0.000 . 2 . . . . . 26 ASN HD21 . 50731 1 59 . 1 . 1 26 26 ASN HD22 H 1 7.894 0.000 . 2 . . . . . 26 ASN HD22 . 50731 1 60 . 1 . 1 26 26 ASN N N 15 117.006 0.000 . 1 . . . . . 26 ASN N . 50731 1 61 . 1 . 1 26 26 ASN ND2 N 15 111.959 0.005 . 1 . . . . . 26 ASN ND2 . 50731 1 62 . 1 . 1 27 27 CYS H H 1 8.960 0.000 . 1 . . . . . 27 CYS HN . 50731 1 63 . 1 . 1 27 27 CYS N N 15 122.448 0.000 . 1 . . . . . 27 CYS N . 50731 1 64 . 1 . 1 28 28 LYS H H 1 7.916 0.000 . 1 . . . . . 28 LYS HN . 50731 1 65 . 1 . 1 28 28 LYS N N 15 115.184 0.000 . 1 . . . . . 28 LYS N . 50731 1 66 . 1 . 1 29 29 LYS H H 1 7.524 0.000 . 1 . . . . . 29 LYS HN . 50731 1 67 . 1 . 1 29 29 LYS N N 15 117.721 0.000 . 1 . . . . . 29 LYS N . 50731 1 68 . 1 . 1 30 30 CYS H H 1 6.308 0.000 . 1 . . . . . 30 CYS HN . 50731 1 69 . 1 . 1 30 30 CYS N N 15 111.592 0.000 . 1 . . . . . 30 CYS N . 50731 1 70 . 1 . 1 31 31 HIS H H 1 7.090 0.000 . 1 . . . . . 31 HIS HN . 50731 1 71 . 1 . 1 31 31 HIS HD1 H 1 8.595 0.000 . 1 . . . . . 31 HIS HD1 . 50731 1 72 . 1 . 1 31 31 HIS N N 15 116.861 0.000 . 1 . . . . . 31 HIS N . 50731 1 73 . 1 . 1 31 31 HIS ND1 N 15 163.972 0.000 . 1 . . . . . 31 HIS ND1 . 50731 1 74 . 1 . 1 32 32 GLU H H 1 8.166 0.000 . 1 . . . . . 32 GLU HN . 50731 1 75 . 1 . 1 32 32 GLU N N 15 125.684 0.000 . 1 . . . . . 32 GLU N . 50731 1 76 . 1 . 1 33 33 LYS H H 1 8.228 0.000 . 1 . . . . . 33 LYS HN . 50731 1 77 . 1 . 1 33 33 LYS N N 15 115.194 0.000 . 1 . . . . . 33 LYS N . 50731 1 78 . 1 . 1 34 34 GLY H H 1 6.669 0.000 . 1 . . . . . 34 GLY HN . 50731 1 79 . 1 . 1 34 34 GLY N N 15 107.197 0.000 . 1 . . . . . 34 GLY N . 50731 1 80 . 1 . 1 36 36 GLY H H 1 3.838 0.000 . 1 . . . . . 36 GLY HN . 50731 1 81 . 1 . 1 36 36 GLY N N 15 109.335 0.000 . 1 . . . . . 36 GLY N . 50731 1 82 . 1 . 1 37 37 LYS H H 1 8.083 0.000 . 1 . . . . . 37 LYS HN . 50731 1 83 . 1 . 1 37 37 LYS N N 15 116.650 0.000 . 1 . . . . . 37 LYS N . 50731 1 84 . 1 . 1 38 38 ILE H H 1 10.616 0.000 . 1 . . . . . 38 ILE HN . 50731 1 85 . 1 . 1 38 38 ILE N N 15 128.850 0.000 . 1 . . . . . 38 ILE N . 50731 1 86 . 1 . 1 39 39 GLU H H 1 8.693 0.000 . 1 . . . . . 39 GLU HN . 50731 1 87 . 1 . 1 39 39 GLU N N 15 130.879 0.000 . 1 . . . . . 39 GLU N . 50731 1 88 . 1 . 1 40 40 GLY H H 1 9.224 0.000 . 1 . . . . . 40 GLY HN . 50731 1 89 . 1 . 1 40 40 GLY N N 15 113.486 0.000 . 1 . . . . . 40 GLY N . 50731 1 90 . 1 . 1 41 41 PHE H H 1 8.035 0.000 . 1 . . . . . 41 PHE HN . 50731 1 91 . 1 . 1 41 41 PHE N N 15 121.702 0.000 . 1 . . . . . 41 PHE N . 50731 1 92 . 1 . 1 42 42 GLY H H 1 5.976 0.000 . 1 . . . . . 42 GLY HN . 50731 1 93 . 1 . 1 42 42 GLY N N 15 114.543 0.000 . 1 . . . . . 42 GLY N . 50731 1 94 . 1 . 1 43 43 LYS H H 1 8.915 0.000 . 1 . . . . . 43 LYS HN . 50731 1 95 . 1 . 1 43 43 LYS N N 15 122.308 0.000 . 1 . . . . . 43 LYS N . 50731 1 96 . 1 . 1 44 44 ASP H H 1 7.868 0.000 . 1 . . . . . 44 ASP HN . 50731 1 97 . 1 . 1 44 44 ASP N N 15 115.399 0.000 . 1 . . . . . 44 ASP N . 50731 1 98 . 1 . 1 45 45 MET H H 1 8.034 0.000 . 1 . . . . . 45 MET HN . 50731 1 99 . 1 . 1 45 45 MET N N 15 119.179 0.000 . 1 . . . . . 45 MET N . 50731 1 100 . 1 . 1 46 46 ALA H H 1 8.388 0.000 . 1 . . . . . 46 ALA HN . 50731 1 101 . 1 . 1 46 46 ALA N N 15 123.064 0.000 . 1 . . . . . 46 ALA N . 50731 1 102 . 1 . 1 47 47 HIS H H 1 7.238 0.000 . 1 . . . . . 47 HIS HN . 50731 1 103 . 1 . 1 47 47 HIS N N 15 115.976 0.000 . 1 . . . . . 47 HIS N . 50731 1 104 . 1 . 1 48 48 LYS H H 1 7.076 0.000 . 1 . . . . . 48 LYS HN . 50731 1 105 . 1 . 1 48 48 LYS N N 15 117.981 0.000 . 1 . . . . . 48 LYS N . 50731 1 106 . 1 . 1 49 49 THR H H 1 8.680 0.000 . 1 . . . . . 49 THR HN . 50731 1 107 . 1 . 1 49 49 THR N N 15 114.984 0.000 . 1 . . . . . 49 THR N . 50731 1 108 . 1 . 1 50 50 CYS H H 1 8.774 0.000 . 1 . . . . . 50 CYS HN . 50731 1 109 . 1 . 1 50 50 CYS N N 15 121.686 0.000 . 1 . . . . . 50 CYS N . 50731 1 110 . 1 . 1 51 51 LYS H H 1 5.971 0.000 . 1 . . . . . 51 LYS HN . 50731 1 111 . 1 . 1 51 51 LYS N N 15 112.780 0.000 . 1 . . . . . 51 LYS N . 50731 1 112 . 1 . 1 52 52 GLY H H 1 6.413 0.000 . 1 . . . . . 52 GLY HN . 50731 1 113 . 1 . 1 52 52 GLY N N 15 101.723 0.000 . 1 . . . . . 52 GLY N . 50731 1 114 . 1 . 1 53 53 CYS H H 1 7.093 0.000 . 1 . . . . . 53 CYS HN . 50731 1 115 . 1 . 1 53 53 CYS N N 15 121.479 0.000 . 1 . . . . . 53 CYS N . 50731 1 116 . 1 . 1 54 54 HIS H H 1 6.086 0.000 . 1 . . . . . 54 HIS HN . 50731 1 117 . 1 . 1 54 54 HIS HD1 H 1 9.623 0.000 . 1 . . . . . 54 HIS HD1 . 50731 1 118 . 1 . 1 54 54 HIS N N 15 117.410 0.000 . 1 . . . . . 54 HIS N . 50731 1 119 . 1 . 1 54 54 HIS ND1 N 15 165.558 0.000 . 1 . . . . . 54 HIS ND1 . 50731 1 120 . 1 . 1 55 55 GLU H H 1 8.005 0.000 . 1 . . . . . 55 GLU HN . 50731 1 121 . 1 . 1 55 55 GLU N N 15 117.679 0.000 . 1 . . . . . 55 GLU N . 50731 1 122 . 1 . 1 56 56 GLU H H 1 7.698 0.000 . 1 . . . . . 56 GLU HN . 50731 1 123 . 1 . 1 56 56 GLU N N 15 120.819 0.000 . 1 . . . . . 56 GLU N . 50731 1 124 . 1 . 1 57 57 MET H H 1 9.004 0.000 . 1 . . . . . 57 MET HN . 50731 1 125 . 1 . 1 57 57 MET N N 15 115.149 0.000 . 1 . . . . . 57 MET N . 50731 1 126 . 1 . 1 58 58 LYS H H 1 7.779 0.000 . 1 . . . . . 58 LYS HN . 50731 1 127 . 1 . 1 58 58 LYS N N 15 114.799 0.000 . 1 . . . . . 58 LYS N . 50731 1 128 . 1 . 1 59 59 LYS H H 1 7.680 0.000 . 1 . . . . . 59 LYS HN . 50731 1 129 . 1 . 1 59 59 LYS N N 15 118.847 0.000 . 1 . . . . . 59 LYS N . 50731 1 130 . 1 . 1 60 60 GLY H H 1 7.621 0.000 . 1 . . . . . 60 GLY HN . 50731 1 131 . 1 . 1 60 60 GLY N N 15 103.405 0.000 . 1 . . . . . 60 GLY N . 50731 1 132 . 1 . 1 62 62 THR H H 1 8.760 0.000 . 1 . . . . . 62 THR HN . 50731 1 133 . 1 . 1 62 62 THR N N 15 110.619 0.000 . 1 . . . . . 62 THR N . 50731 1 134 . 1 . 1 63 63 LYS H H 1 8.380 0.000 . 1 . . . . . 63 LYS HN . 50731 1 135 . 1 . 1 63 63 LYS N N 15 124.551 0.000 . 1 . . . . . 63 LYS N . 50731 1 136 . 1 . 1 64 64 CYS H H 1 8.764 0.000 . 1 . . . . . 64 CYS HN . 50731 1 137 . 1 . 1 64 64 CYS N N 15 118.744 0.000 . 1 . . . . . 64 CYS N . 50731 1 138 . 1 . 1 65 65 GLY H H 1 8.869 0.000 . 1 . . . . . 65 GLY HN . 50731 1 139 . 1 . 1 65 65 GLY N N 15 102.366 0.000 . 1 . . . . . 65 GLY N . 50731 1 140 . 1 . 1 66 66 ASP H H 1 7.752 0.000 . 1 . . . . . 66 ASP HN . 50731 1 141 . 1 . 1 66 66 ASP N N 15 117.653 0.000 . 1 . . . . . 66 ASP N . 50731 1 142 . 1 . 1 67 67 CYS H H 1 6.637 0.000 . 1 . . . . . 67 CYS HN . 50731 1 143 . 1 . 1 67 67 CYS N N 15 115.711 0.000 . 1 . . . . . 67 CYS N . 50731 1 144 . 1 . 1 68 68 HIS H H 1 7.017 0.000 . 1 . . . . . 68 HIS HN . 50731 1 145 . 1 . 1 68 68 HIS HD1 H 1 8.894 0.000 . 1 . . . . . 68 HIS HD1 . 50731 1 146 . 1 . 1 68 68 HIS N N 15 118.064 0.000 . 1 . . . . . 68 HIS N . 50731 1 147 . 1 . 1 68 68 HIS ND1 N 15 166.500 0.000 . 1 . . . . . 68 HIS ND1 . 50731 1 148 . 1 . 1 69 69 LYS H H 1 7.282 0.000 . 1 . . . . . 69 LYS HN . 50731 1 149 . 1 . 1 69 69 LYS N N 15 124.241 0.000 . 1 . . . . . 69 LYS N . 50731 1 150 . 1 . 1 70 70 LYS H H 1 7.934 0.000 . 1 . . . . . 70 LYS HN . 50731 1 151 . 1 . 1 70 70 LYS N N 15 128.595 0.000 . 1 . . . . . 70 LYS N . 50731 1 152 . 2 . 2 1 1 HEM HHC H 1 9.401 0.003 . 1 . . . . . 1 HEM HHC . 50731 1 153 . 2 . 2 1 1 HEM HHD H 1 9.134 0.002 . 1 . . . . . 1 HEM HHD . 50731 1 154 . 2 . 2 1 1 HEM HHB H 1 9.513 0.002 . 1 . . . . . 1 HEM HHB . 50731 1 155 . 2 . 2 1 1 HEM HHA H 1 9.324 0.000 . 1 . . . . . 1 HEM HHA . 50731 1 156 . 2 . 2 1 1 HEM HAB H 1 5.965 0.002 . 1 . . . . . 1 HEM HAB . 50731 1 157 . 2 . 2 1 1 HEM HAC H 1 6.274 0.002 . 1 . . . . . 1 HEM HAC . 50731 1 158 . 2 . 2 1 1 HEM HMB H 1 3.526 0.002 . 1 . . . . . 1 HEM HMB . 50731 1 159 . 2 . 2 1 1 HEM HMC H 1 3.455 0.003 . 1 . . . . . 1 HEM HMC . 50731 1 160 . 2 . 2 1 1 HEM HMD H 1 2.673 0.001 . 1 . . . . . 1 HEM HMD . 50731 1 161 . 2 . 2 1 1 HEM HMA H 1 3.345 0.000 . 1 . . . . . 1 HEM HMA . 50731 1 162 . 2 . 2 1 1 HEM HBB H 1 2.107 0.001 . 1 . . . . . 1 HEM HBB . 50731 1 163 . 2 . 2 1 1 HEM HBC H 1 1.866 0.002 . 1 . . . . . 1 HEM HBC . 50731 1 164 . 3 . 2 1 1 HEM HHC H 1 9.737 0.001 . 1 . . . . . 1 HEM HHC . 50731 1 165 . 3 . 2 1 1 HEM HHD H 1 9.857 0.001 . 1 . . . . . 1 HEM HHD . 50731 1 166 . 3 . 2 1 1 HEM HHB H 1 10.222 0.001 . 1 . . . . . 1 HEM HHB . 50731 1 167 . 3 . 2 1 1 HEM HHA H 1 9.504 0.000 . 1 . . . . . 1 HEM HHA . 50731 1 168 . 3 . 2 1 1 HEM HAB H 1 6.537 0.002 . 1 . . . . . 1 HEM HAB . 50731 1 169 . 3 . 2 1 1 HEM HAC H 1 6.572 0.002 . 1 . . . . . 1 HEM HAC . 50731 1 170 . 3 . 2 1 1 HEM HMB H 1 4.367 0.004 . 1 . . . . . 1 HEM HMB . 50731 1 171 . 3 . 2 1 1 HEM HMC H 1 4.016 0.000 . 1 . . . . . 1 HEM HMC . 50731 1 172 . 3 . 2 1 1 HEM HMD H 1 3.475 0.001 . 1 . . . . . 1 HEM HMD . 50731 1 173 . 3 . 2 1 1 HEM HMA H 1 3.928 0.000 . 1 . . . . . 1 HEM HMA . 50731 1 174 . 3 . 2 1 1 HEM HBB H 1 2.161 0.061 . 1 . . . . . 1 HEM HBB . 50731 1 175 . 3 . 2 1 1 HEM HBC H 1 2.945 0.001 . 1 . . . . . 1 HEM HBC . 50731 1 176 . 4 . 2 1 1 HEM HHC H 1 9.027 0.002 . 1 . . . . . 1 HEM HHC . 50731 1 177 . 4 . 2 1 1 HEM HHD H 1 9.345 0.003 . 1 . . . . . 1 HEM HHD . 50731 1 178 . 4 . 2 1 1 HEM HHB H 1 9.425 0.000 . 1 . . . . . 1 HEM HHB . 50731 1 179 . 4 . 2 1 1 HEM HHA H 1 9.439 0.000 . 1 . . . . . 1 HEM HHA . 50731 1 180 . 4 . 2 1 1 HEM HAB H 1 5.917 0.002 . 1 . . . . . 1 HEM HAB . 50731 1 181 . 4 . 2 1 1 HEM HAC H 1 6.335 0.002 . 1 . . . . . 1 HEM HAC . 50731 1 182 . 4 . 2 1 1 HEM HMB H 1 3.610 0.001 . 1 . . . . . 1 HEM HMB . 50731 1 183 . 4 . 2 1 1 HEM HMC H 1 3.042 0.002 . 1 . . . . . 1 HEM HMC . 50731 1 184 . 4 . 2 1 1 HEM HMD H 1 3.669 0.001 . 1 . . . . . 1 HEM HMD . 50731 1 185 . 4 . 2 1 1 HEM HMA H 1 3.336 0.001 . 1 . . . . . 1 HEM HMA . 50731 1 186 . 4 . 2 1 1 HEM HBB H 1 2.064 0.001 . 1 . . . . . 1 HEM HBB . 50731 1 187 . 4 . 2 1 1 HEM HBC H 1 1.540 0.002 . 1 . . . . . 1 HEM HBC . 50731 1 stop_ save_