data_6572 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6572 _Entry.Title ; Backbone Amide Assignments of the Cytochrome c3 in Fully Oxidized State from D. vulgaris Miyazaki F ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-03-29 _Entry.Accession_date 2005-03-29 _Entry.Last_release_date 2007-01-29 _Entry.Original_release_date 2007-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Naoki Yahata . . . 6572 2 Takashi Saitoh . . . 6572 3 Yuki Takayama . . . 6572 4 Kiyoshi Ozawa . . . 6572 5 Hideaki Ogata . . . 6572 6 Yoshiki Higuchi . . . 6572 7 Hideo Akutsu . . . 6572 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6572 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 101 6572 '1H chemical shifts' 101 6572 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 . . 2007-01-29 2005-03-29 original author . 6572 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 5333 'reduced form' 6572 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6572 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16460012 _Citation.Full_citation . _Citation.Title ; Redox Interaction of Cytochrome c(3) with [NiFe] Hydrogenase from Desulfovibrio vulgaris Miyazaki F. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 6 _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 1653 _Citation.Page_last 1662 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 Naoki Yahata . . . 6572 1 2 Takashi Saitoh . . . 6572 1 3 Yuki Takayama . . . 6572 1 4 Kiyoshi Ozawa . . . 6572 1 5 Hideaki Ogata . . . 6572 1 6 Yoshiki Higuchi . . . 6572 1 7 Hideo Akutsu . . . 6572 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6572 _Assembly.ID 1 _Assembly.Name 'Cytochrome c3' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands 4 _Assembly.Metal_ions 4 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _Assembly.Thiol_state 'free and other bound' _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 'Cytochrome c3' 1 $Cyt_c3 . . yes native no no . . . 6572 1 2 'PROTOPORPHYRIN IX CONTAINING FE 1' 2 $HEM . . yes native no no . . . 6572 1 3 'PROTOPORPHYRIN IX CONTAINING FE 2' 2 $HEM . . yes native no no . . . 6572 1 4 'PROTOPORPHYRIN IX CONTAINING FE 3' 2 $HEM . . yes native no no . . . 6572 1 5 'PROTOPORPHYRIN IX CONTAINING FE 4' 2 $HEM . . yes native no no . . . 6572 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 2 . 2 HEM 1 1 . . 1 . 1 CYS 30 30 SG . . . . . . . . . . 6572 1 2 covalent single . 2 . 2 HEM 1 1 . . 1 . 1 CYS 33 33 SG . . . . . . . . . . 6572 1 3 covalent single . 3 . 2 HEM 1 1 . . 1 . 1 CYS 46 46 SG . . . . . . . . . . 6572 1 4 covalent single . 3 . 2 HEM 1 1 . . 1 . 1 CYS 51 51 SG . . . . . . . . . . 6572 1 5 covalent single . 4 . 2 HEM 1 1 . . 1 . 1 CYS 79 79 SG . . . . . . . . . . 6572 1 6 covalent single . 4 . 2 HEM 1 1 . . 1 . 1 CYS 82 82 SG . . . . . . . . . . 6572 1 7 covalent single . 5 . 2 HEM 1 1 . . 1 . 1 CYS 100 100 SG . . . . . . . . . . 6572 1 8 covalent single . 5 . 2 HEM 1 1 . . 1 . 1 CYS 105 105 SG . . . . . . . . . . 6572 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt_c3 _Entity.Sf_category entity _Entity.Sf_framecode Cyt_c3 _Entity.Entry_ID 6572 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c3' _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 ; APKAPADGLKMDKTKQPVVF NHSTHKAVKCGDCHHPVNGK EDYQKCATAGCHDNMDKKDK SAKGYYHAMHDKGTKFKSCV GCHLETAGADAAKKKELTGC KGSKCHS ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'free and 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 . 6572 1 2 . PRO . 6572 1 3 . LYS . 6572 1 4 . ALA . 6572 1 5 . PRO . 6572 1 6 . ALA . 6572 1 7 . ASP . 6572 1 8 . GLY . 6572 1 9 . LEU . 6572 1 10 . LYS . 6572 1 11 . MET . 6572 1 12 . ASP . 6572 1 13 . LYS . 6572 1 14 . THR . 6572 1 15 . LYS . 6572 1 16 . GLN . 6572 1 17 . PRO . 6572 1 18 . VAL . 6572 1 19 . VAL . 6572 1 20 . PHE . 6572 1 21 . ASN . 6572 1 22 . HIS . 6572 1 23 . SER . 6572 1 24 . THR . 6572 1 25 . HIS . 6572 1 26 . LYS . 6572 1 27 . ALA . 6572 1 28 . VAL . 6572 1 29 . LYS . 6572 1 30 . CYS . 6572 1 31 . GLY . 6572 1 32 . ASP . 6572 1 33 . CYS . 6572 1 34 . HIS . 6572 1 35 . HIS . 6572 1 36 . PRO . 6572 1 37 . VAL . 6572 1 38 . ASN . 6572 1 39 . GLY . 6572 1 40 . LYS . 6572 1 41 . GLU . 6572 1 42 . ASP . 6572 1 43 . TYR . 6572 1 44 . GLN . 6572 1 45 . LYS . 6572 1 46 . CYS . 6572 1 47 . ALA . 6572 1 48 . THR . 6572 1 49 . ALA . 6572 1 50 . GLY . 6572 1 51 . CYS . 6572 1 52 . HIS . 6572 1 53 . ASP . 6572 1 54 . ASN . 6572 1 55 . MET . 6572 1 56 . ASP . 6572 1 57 . LYS . 6572 1 58 . LYS . 6572 1 59 . ASP . 6572 1 60 . LYS . 6572 1 61 . SER . 6572 1 62 . ALA . 6572 1 63 . LYS . 6572 1 64 . GLY . 6572 1 65 . TYR . 6572 1 66 . TYR . 6572 1 67 . HIS . 6572 1 68 . ALA . 6572 1 69 . MET . 6572 1 70 . HIS . 6572 1 71 . ASP . 6572 1 72 . LYS . 6572 1 73 . GLY . 6572 1 74 . THR . 6572 1 75 . LYS . 6572 1 76 . PHE . 6572 1 77 . LYS . 6572 1 78 . SER . 6572 1 79 . CYS . 6572 1 80 . VAL . 6572 1 81 . GLY . 6572 1 82 . CYS . 6572 1 83 . HIS . 6572 1 84 . LEU . 6572 1 85 . GLU . 6572 1 86 . THR . 6572 1 87 . ALA . 6572 1 88 . GLY . 6572 1 89 . ALA . 6572 1 90 . ASP . 6572 1 91 . ALA . 6572 1 92 . ALA . 6572 1 93 . LYS . 6572 1 94 . LYS . 6572 1 95 . LYS . 6572 1 96 . GLU . 6572 1 97 . LEU . 6572 1 98 . THR . 6572 1 99 . GLY . 6572 1 100 . CYS . 6572 1 101 . LYS . 6572 1 102 . GLY . 6572 1 103 . SER . 6572 1 104 . LYS . 6572 1 105 . CYS . 6572 1 106 . HIS . 6572 1 107 . SER . 6572 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 6572 1 . PRO 2 2 6572 1 . LYS 3 3 6572 1 . ALA 4 4 6572 1 . PRO 5 5 6572 1 . ALA 6 6 6572 1 . ASP 7 7 6572 1 . GLY 8 8 6572 1 . LEU 9 9 6572 1 . LYS 10 10 6572 1 . MET 11 11 6572 1 . ASP 12 12 6572 1 . LYS 13 13 6572 1 . THR 14 14 6572 1 . LYS 15 15 6572 1 . GLN 16 16 6572 1 . PRO 17 17 6572 1 . VAL 18 18 6572 1 . VAL 19 19 6572 1 . PHE 20 20 6572 1 . ASN 21 21 6572 1 . HIS 22 22 6572 1 . SER 23 23 6572 1 . THR 24 24 6572 1 . HIS 25 25 6572 1 . LYS 26 26 6572 1 . ALA 27 27 6572 1 . VAL 28 28 6572 1 . LYS 29 29 6572 1 . CYS 30 30 6572 1 . GLY 31 31 6572 1 . ASP 32 32 6572 1 . CYS 33 33 6572 1 . HIS 34 34 6572 1 . HIS 35 35 6572 1 . PRO 36 36 6572 1 . VAL 37 37 6572 1 . ASN 38 38 6572 1 . GLY 39 39 6572 1 . LYS 40 40 6572 1 . GLU 41 41 6572 1 . ASP 42 42 6572 1 . TYR 43 43 6572 1 . GLN 44 44 6572 1 . LYS 45 45 6572 1 . CYS 46 46 6572 1 . ALA 47 47 6572 1 . THR 48 48 6572 1 . ALA 49 49 6572 1 . GLY 50 50 6572 1 . CYS 51 51 6572 1 . HIS 52 52 6572 1 . ASP 53 53 6572 1 . ASN 54 54 6572 1 . MET 55 55 6572 1 . ASP 56 56 6572 1 . LYS 57 57 6572 1 . LYS 58 58 6572 1 . ASP 59 59 6572 1 . LYS 60 60 6572 1 . SER 61 61 6572 1 . ALA 62 62 6572 1 . LYS 63 63 6572 1 . GLY 64 64 6572 1 . TYR 65 65 6572 1 . TYR 66 66 6572 1 . HIS 67 67 6572 1 . ALA 68 68 6572 1 . MET 69 69 6572 1 . HIS 70 70 6572 1 . ASP 71 71 6572 1 . LYS 72 72 6572 1 . GLY 73 73 6572 1 . THR 74 74 6572 1 . LYS 75 75 6572 1 . PHE 76 76 6572 1 . LYS 77 77 6572 1 . SER 78 78 6572 1 . CYS 79 79 6572 1 . VAL 80 80 6572 1 . GLY 81 81 6572 1 . CYS 82 82 6572 1 . HIS 83 83 6572 1 . LEU 84 84 6572 1 . GLU 85 85 6572 1 . THR 86 86 6572 1 . ALA 87 87 6572 1 . GLY 88 88 6572 1 . ALA 89 89 6572 1 . ASP 90 90 6572 1 . ALA 91 91 6572 1 . ALA 92 92 6572 1 . LYS 93 93 6572 1 . LYS 94 94 6572 1 . LYS 95 95 6572 1 . GLU 96 96 6572 1 . LEU 97 97 6572 1 . THR 98 98 6572 1 . GLY 99 99 6572 1 . CYS 100 100 6572 1 . LYS 101 101 6572 1 . GLY 102 102 6572 1 . SER 103 103 6572 1 . LYS 104 104 6572 1 . CYS 105 105 6572 1 . HIS 106 106 6572 1 . SER 107 107 6572 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6572 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . HEM . 6572 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 6572 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cyt_c3 . 883 organism . . 'D. vulgaris Miyazaki F' . . Bacteria . Desulfovibrio vulgaris . . . . . . . . . . . . . . . . . . . . . 6572 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 6572 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cyt_c3 . 'Purified from natural source and recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6572 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 6572 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 3 10:49:41 2011 ; _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 Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6572 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6572 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6572 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6572 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6572 HEM InChI=1S/C34H34N4O4/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/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6572 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6572 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 '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6572 HEM '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 6572 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 . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6572 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6572 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6572 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6572 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6572 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6572 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6572 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6572 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6572 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6572 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6572 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6572 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6572 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6572 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6572 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6572 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6572 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6572 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6572 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6572 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6572 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6572 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6572 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6572 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6572 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6572 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6572 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6572 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6572 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6572 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6572 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6572 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6572 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6572 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6572 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6572 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6572 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6572 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6572 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6572 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6572 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6572 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6572 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6572 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6572 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6572 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6572 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6572 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6572 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6572 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6572 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6572 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6572 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6572 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6572 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6572 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6572 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6572 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6572 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6572 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6572 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6572 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6572 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6572 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6572 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6572 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6572 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6572 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6572 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6572 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6572 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6572 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6572 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6572 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6572 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 yes N 1 . 6572 HEM 2 . DOUB CHA C4D yes N 2 . 6572 HEM 3 . SING CHA HHA no N 3 . 6572 HEM 4 . SING CHB C4A yes N 4 . 6572 HEM 5 . DOUB CHB C1B yes N 5 . 6572 HEM 6 . SING CHB HHB no N 6 . 6572 HEM 7 . SING CHC C4B yes N 7 . 6572 HEM 8 . DOUB CHC C1C yes N 8 . 6572 HEM 9 . SING CHC HHC no N 9 . 6572 HEM 10 . DOUB CHD C4C yes N 10 . 6572 HEM 11 . SING CHD C1D yes N 11 . 6572 HEM 12 . SING CHD HHD no N 12 . 6572 HEM 13 . DOUB C1A C2A yes N 13 . 6572 HEM 14 . SING C1A NA yes N 14 . 6572 HEM 15 . SING C2A C3A yes N 15 . 6572 HEM 16 . SING C2A CAA no N 16 . 6572 HEM 17 . DOUB C3A C4A yes N 17 . 6572 HEM 18 . SING C3A CMA no N 18 . 6572 HEM 19 . SING C4A NA yes N 19 . 6572 HEM 20 . SING CMA HMA no N 20 . 6572 HEM 21 . SING CMA HMAA no N 21 . 6572 HEM 22 . SING CMA HMAB no N 22 . 6572 HEM 23 . SING CAA CBA no N 23 . 6572 HEM 24 . SING CAA HAA no N 24 . 6572 HEM 25 . SING CAA HAAA no N 25 . 6572 HEM 26 . SING CBA CGA no N 26 . 6572 HEM 27 . SING CBA HBA no N 27 . 6572 HEM 28 . SING CBA HBAA no N 28 . 6572 HEM 29 . DOUB CGA O1A no N 29 . 6572 HEM 30 . SING CGA O2A no N 30 . 6572 HEM 31 . SING C1B C2B no N 31 . 6572 HEM 32 . SING C1B NB yes N 32 . 6572 HEM 33 . DOUB C2B C3B yes N 33 . 6572 HEM 34 . SING C2B CMB yes N 34 . 6572 HEM 35 . SING C3B C4B no N 35 . 6572 HEM 36 . SING C3B CAB yes N 36 . 6572 HEM 37 . DOUB C4B NB no N 37 . 6572 HEM 38 . SING CMB HMB yes N 38 . 6572 HEM 39 . SING CMB HMBA no N 39 . 6572 HEM 40 . SING CMB HMBB no N 40 . 6572 HEM 41 . DOUB CAB CBB no N 41 . 6572 HEM 42 . SING CAB HAB no N 42 . 6572 HEM 43 . SING CBB HBB no N 43 . 6572 HEM 44 . SING CBB HBBA no N 44 . 6572 HEM 45 . SING C1C C2C no N 45 . 6572 HEM 46 . SING C1C NC yes N 46 . 6572 HEM 47 . DOUB C2C C3C yes N 47 . 6572 HEM 48 . SING C2C CMC yes N 48 . 6572 HEM 49 . SING C3C C4C no N 49 . 6572 HEM 50 . SING C3C CAC yes N 50 . 6572 HEM 51 . SING C4C NC no N 51 . 6572 HEM 52 . SING CMC HMC yes N 52 . 6572 HEM 53 . SING CMC HMCA no N 53 . 6572 HEM 54 . SING CMC HMCB no N 54 . 6572 HEM 55 . DOUB CAC CBC no N 55 . 6572 HEM 56 . SING CAC HAC no N 56 . 6572 HEM 57 . SING CBC HBC no N 57 . 6572 HEM 58 . SING CBC HBCA no N 58 . 6572 HEM 59 . SING C1D C2D no N 59 . 6572 HEM 60 . DOUB C1D ND yes N 60 . 6572 HEM 61 . DOUB C2D C3D yes N 61 . 6572 HEM 62 . SING C2D CMD yes N 62 . 6572 HEM 63 . SING C3D C4D no N 63 . 6572 HEM 64 . SING C3D CAD yes N 64 . 6572 HEM 65 . SING C4D ND no N 65 . 6572 HEM 66 . SING CMD HMD yes N 66 . 6572 HEM 67 . SING CMD HMDA no N 67 . 6572 HEM 68 . SING CMD HMDB no N 68 . 6572 HEM 69 . SING CAD CBD no N 69 . 6572 HEM 70 . SING CAD HAD no N 70 . 6572 HEM 71 . SING CAD HADA no N 71 . 6572 HEM 72 . SING CBD CGD no N 72 . 6572 HEM 73 . SING CBD HBD no N 73 . 6572 HEM 74 . SING CBD HBDA no N 74 . 6572 HEM 75 . DOUB CGD O1D no N 75 . 6572 HEM 76 . SING CGD O2D no N 76 . 6572 HEM 77 . SING O2A H2A no N 77 . 6572 HEM 78 . SING O2D H2D no N 78 . 6572 HEM 79 . SING FE NA no N 79 . 6572 HEM 80 . SING FE NB no N 80 . 6572 HEM 81 . SING FE NC no N 81 . 6572 HEM 82 . SING FE ND no N 82 . 6572 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6572 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 c3' '[U-90% 15N]' . . 1 $Cyt_c3 . . 2 . . mM 0.1 . . . 6572 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEM . . 8 . . mM 0.1 . . . 6572 1 3 sodium-phosphate . . . . . . . 30 . . mM 3 . . . 6572 1 4 'deuterium oxide' . . . . . . . 10 . . % . . . . 6572 1 5 water . . . . . . . 90 . . % . . . . 6572 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6572 _Sample_condition_list.ID 1 _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 pH 6.0 0.01 pH 6572 1 stop_ save_ save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6572 _Sample_condition_list.ID 2 _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 pH 7.0 0.01 pH 6572 2 temperature 303 . K 6572 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6572 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.13 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6572 _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 '1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6572 1 2 '1H-15N NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6572 1 3 '1H-15N TOCSY-HSQC' no . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $600MHz_spectrometer . . . . . . . . . . . . . . . . 6572 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6572 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . 1 $citation_1 . . 1 $citation_1 6572 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101342 . . . 1 $citation_1 . . 1 $citation_1 6572 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6572 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6572 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 LYS H H 1 6.56 0.02 . 1 . . . . 3 LYS H . 6572 1 2 . 1 1 3 3 LYS N N 15 117.97 0.05 . 1 . . . . 3 LYS N . 6572 1 3 . 1 1 4 4 ALA H H 1 6.56 0.02 . 1 . . . . 4 ALA H . 6572 1 4 . 1 1 4 4 ALA N N 15 124.13 0.05 . 1 . . . . 4 ALA N . 6572 1 5 . 1 1 6 6 ALA H H 1 8.58 0.02 . 1 . . . . 6 ALA H . 6572 1 6 . 1 1 6 6 ALA N N 15 120.99 0.05 . 1 . . . . 6 ALA N . 6572 1 7 . 1 1 7 7 ASP H H 1 9.43 0.02 . 1 . . . . 7 ASP H . 6572 1 8 . 1 1 7 7 ASP N N 15 122.87 0.05 . 1 . . . . 7 ASP N . 6572 1 9 . 1 1 8 8 GLY H H 1 8.99 0.02 . 1 . . . . 8 GLY H . 6572 1 10 . 1 1 8 8 GLY N N 15 106.27 0.05 . 1 . . . . 8 GLY N . 6572 1 11 . 1 1 9 9 LEU H H 1 7.62 0.02 . 1 . . . . 9 LEU H . 6572 1 12 . 1 1 9 9 LEU N N 15 122.47 0.05 . 1 . . . . 9 LEU N . 6572 1 13 . 1 1 10 10 LYS H H 1 8.61 0.02 . 1 . . . . 10 LYS H . 6572 1 14 . 1 1 10 10 LYS N N 15 125.38 0.05 . 1 . . . . 10 LYS N . 6572 1 15 . 1 1 11 11 MET H H 1 8.42 0.02 . 1 . . . . 11 MET H . 6572 1 16 . 1 1 11 11 MET N N 15 128.51 0.05 . 1 . . . . 11 MET N . 6572 1 17 . 1 1 12 12 ASP H H 1 7.57 0.02 . 1 . . . . 12 ASP H . 6572 1 18 . 1 1 12 12 ASP N N 15 124.44 0.05 . 1 . . . . 12 ASP N . 6572 1 19 . 1 1 13 13 LYS H H 1 9.94 0.02 . 1 . . . . 13 LYS H . 6572 1 20 . 1 1 13 13 LYS N N 15 122.25 0.05 . 1 . . . . 13 LYS N . 6572 1 21 . 1 1 14 14 THR H H 1 10.35 0.02 . 1 . . . . 14 THR H . 6572 1 22 . 1 1 14 14 THR N N 15 114.73 0.05 . 1 . . . . 14 THR N . 6572 1 23 . 1 1 15 15 LYS H H 1 8.53 0.02 . 1 . . . . 15 LYS H . 6572 1 24 . 1 1 15 15 LYS N N 15 115.35 0.05 . 1 . . . . 15 LYS N . 6572 1 25 . 1 1 16 16 GLN H H 1 9.3 0.02 . 1 . . . . 16 GLN H . 6572 1 26 . 1 1 16 16 GLN N N 15 122.25 0.05 . 1 . . . . 16 GLN N . 6572 1 27 . 1 1 18 18 VAL H H 1 7.82 0.02 . 1 . . . . 18 VAL H . 6572 1 28 . 1 1 18 18 VAL N N 15 120.63 0.05 . 1 . . . . 18 VAL N . 6572 1 29 . 1 1 19 19 VAL H H 1 7.49 0.02 . 1 . . . . 19 VAL H . 6572 1 30 . 1 1 19 19 VAL N N 15 125.08 0.05 . 1 . . . . 19 VAL N . 6572 1 31 . 1 1 20 20 PHE H H 1 8.98 0.02 . 1 . . . . 20 PHE H . 6572 1 32 . 1 1 20 20 PHE N N 15 126.97 0.05 . 1 . . . . 20 PHE N . 6572 1 33 . 1 1 21 21 ASN H H 1 9.02 0.02 . 1 . . . . 21 ASN H . 6572 1 34 . 1 1 21 21 ASN N N 15 130.39 0.05 . 1 . . . . 21 ASN N . 6572 1 35 . 1 1 22 22 HIS H H 1 11.86 0.02 . 1 . . . . 22 HIS H . 6572 1 36 . 1 1 22 22 HIS N N 15 128.86 0.05 . 1 . . . . 22 HIS N . 6572 1 37 . 1 1 23 23 SER H H 1 11.98 0.02 . 1 . . . . 23 SER H . 6572 1 38 . 1 1 23 23 SER N N 15 122.47 0.05 . 1 . . . . 23 SER N . 6572 1 39 . 1 1 24 24 THR H H 1 8.06 0.02 . 1 . . . . 24 THR H . 6572 1 40 . 1 1 24 24 THR N N 15 112.9 0.05 . 1 . . . . 24 THR N . 6572 1 41 . 1 1 25 25 HIS H H 1 10.3 0.02 . 1 . . . . 25 HIS H . 6572 1 42 . 1 1 25 25 HIS N N 15 119.74 0.05 . 1 . . . . 25 HIS N . 6572 1 43 . 1 1 26 26 LYS H H 1 8.6 0.02 . 1 . . . . 26 LYS H . 6572 1 44 . 1 1 26 26 LYS N N 15 122.62 0.05 . 1 . . . . 26 LYS N . 6572 1 45 . 1 1 27 27 ALA H H 1 9.34 0.02 . 1 . . . . 27 ALA H . 6572 1 46 . 1 1 27 27 ALA N N 15 120.99 0.05 . 1 . . . . 27 ALA N . 6572 1 47 . 1 1 28 28 VAL H H 1 8.68 0.02 . 1 . . . . 28 VAL H . 6572 1 48 . 1 1 28 28 VAL N N 15 122.6 0.05 . 1 . . . . 28 VAL N . 6572 1 49 . 1 1 29 29 LYS H H 1 8.6 0.02 . 1 . . . . 29 LYS H . 6572 1 50 . 1 1 29 29 LYS N N 15 126.45 0.05 . 1 . . . . 29 LYS N . 6572 1 51 . 1 1 30 30 CYS H H 1 8.34 0.02 . 1 . . . . 30 CYS H . 6572 1 52 . 1 1 30 30 CYS N N 15 117.61 0.05 . 1 . . . . 30 CYS N . 6572 1 53 . 1 1 31 31 GLY H H 1 9.23 0.02 . 1 . . . . 31 GLY H . 6572 1 54 . 1 1 31 31 GLY N N 15 103.94 0.05 . 1 . . . . 31 GLY N . 6572 1 55 . 1 1 32 32 ASP H H 1 8.13 0.02 . 1 . . . . 32 ASP H . 6572 1 56 . 1 1 32 32 ASP N N 15 120.56 0.05 . 1 . . . . 32 ASP N . 6572 1 57 . 1 1 33 33 CYS H H 1 7.02 0.02 . 1 . . . . 33 CYS H . 6572 1 58 . 1 1 33 33 CYS N N 15 114.6 0.05 . 1 . . . . 33 CYS N . 6572 1 59 . 1 1 34 34 HIS H H 1 10.58 0.02 . 1 . . . . 34 HIS H . 6572 1 60 . 1 1 34 34 HIS N N 15 120.04 0.05 . 1 . . . . 34 HIS N . 6572 1 61 . 1 1 35 35 HIS H H 1 8.76 0.02 . 1 . . . . 35 HIS H . 6572 1 62 . 1 1 35 35 HIS N N 15 121.07 0.05 . 1 . . . . 35 HIS N . 6572 1 63 . 1 1 37 37 VAL H H 1 10.56 0.02 . 1 . . . . 37 VAL H . 6572 1 64 . 1 1 37 37 VAL N N 15 127.81 0.05 . 1 . . . . 37 VAL N . 6572 1 65 . 1 1 38 38 ASN H H 1 9.97 0.02 . 1 . . . . 38 ASN H . 6572 1 66 . 1 1 38 38 ASN N N 15 126.48 0.05 . 1 . . . . 38 ASN N . 6572 1 67 . 1 1 39 39 GLY H H 1 9.32 0.02 . 1 . . . . 39 GLY H . 6572 1 68 . 1 1 39 39 GLY N N 15 103.39 0.05 . 1 . . . . 39 GLY N . 6572 1 69 . 1 1 40 40 LYS H H 1 8.27 0.02 . 1 . . . . 40 LYS H . 6572 1 70 . 1 1 40 40 LYS N N 15 120.25 0.05 . 1 . . . . 40 LYS N . 6572 1 71 . 1 1 41 41 GLU H H 1 9.73 0.02 . 1 . . . . 41 GLU H . 6572 1 72 . 1 1 41 41 GLU N N 15 126.82 0.05 . 1 . . . . 41 GLU N . 6572 1 73 . 1 1 42 42 ASP H H 1 9.6 0.02 . 1 . . . . 42 ASP H . 6572 1 74 . 1 1 42 42 ASP N N 15 127.3 0.05 . 1 . . . . 42 ASP N . 6572 1 75 . 1 1 43 43 TYR H H 1 9.4 0.02 . 1 . . . . 43 TYR H . 6572 1 76 . 1 1 43 43 TYR N N 15 123.82 0.05 . 1 . . . . 43 TYR N . 6572 1 77 . 1 1 44 44 GLN H H 1 8.91 0.02 . 1 . . . . 44 GLN H . 6572 1 78 . 1 1 44 44 GLN N N 15 119.3 0.05 . 1 . . . . 44 GLN N . 6572 1 79 . 1 1 45 45 LYS H H 1 8.31 0.02 . 1 . . . . 45 LYS H . 6572 1 80 . 1 1 45 45 LYS N N 15 118.14 0.05 . 1 . . . . 45 LYS N . 6572 1 81 . 1 1 46 46 CYS H H 1 8.05 0.02 . 1 . . . . 46 CYS H . 6572 1 82 . 1 1 46 46 CYS N N 15 120.04 0.05 . 1 . . . . 46 CYS N . 6572 1 83 . 1 1 47 47 ALA H H 1 8.26 0.02 . 1 . . . . 47 ALA H . 6572 1 84 . 1 1 47 47 ALA N N 15 115.47 0.05 . 1 . . . . 47 ALA N . 6572 1 85 . 1 1 48 48 THR H H 1 7.07 0.02 . 1 . . . . 48 THR H . 6572 1 86 . 1 1 48 48 THR N N 15 116.77 0.05 . 1 . . . . 48 THR N . 6572 1 87 . 1 1 49 49 ALA H H 1 8.42 0.02 . 1 . . . . 49 ALA H . 6572 1 88 . 1 1 49 49 ALA N N 15 128.51 0.05 . 1 . . . . 49 ALA N . 6572 1 89 . 1 1 50 50 GLY H H 1 8.94 0.02 . 1 . . . . 50 GLY H . 6572 1 90 . 1 1 50 50 GLY N N 15 112.02 0.05 . 1 . . . . 50 GLY N . 6572 1 91 . 1 1 51 51 CYS H H 1 8.84 0.02 . 1 . . . . 51 CYS H . 6572 1 92 . 1 1 51 51 CYS N N 15 127.19 0.05 . 1 . . . . 51 CYS N . 6572 1 93 . 1 1 52 52 HIS H H 1 12.22 0.02 . 1 . . . . 52 HIS H . 6572 1 94 . 1 1 52 52 HIS N N 15 126.54 0.05 . 1 . . . . 52 HIS N . 6572 1 95 . 1 1 53 53 ASP H H 1 9.52 0.02 . 1 . . . . 53 ASP H . 6572 1 96 . 1 1 53 53 ASP N N 15 117.92 0.05 . 1 . . . . 53 ASP N . 6572 1 97 . 1 1 54 54 ASN H H 1 10.25 0.02 . 1 . . . . 54 ASN H . 6572 1 98 . 1 1 54 54 ASN N N 15 119.82 0.05 . 1 . . . . 54 ASN N . 6572 1 99 . 1 1 55 55 MET H H 1 9.68 0.02 . 1 . . . . 55 MET H . 6572 1 100 . 1 1 55 55 MET N N 15 127.23 0.05 . 1 . . . . 55 MET N . 6572 1 101 . 1 1 56 56 ASP H H 1 8.52 0.02 . 1 . . . . 56 ASP H . 6572 1 102 . 1 1 56 56 ASP N N 15 121.64 0.05 . 1 . . . . 56 ASP N . 6572 1 103 . 1 1 57 57 LYS H H 1 9.08 0.02 . 1 . . . . 57 LYS H . 6572 1 104 . 1 1 57 57 LYS N N 15 128.48 0.05 . 1 . . . . 57 LYS N . 6572 1 105 . 1 1 58 58 LYS H H 1 8.75 0.02 . 1 . . . . 58 LYS H . 6572 1 106 . 1 1 58 58 LYS N N 15 118.87 0.05 . 1 . . . . 58 LYS N . 6572 1 107 . 1 1 59 59 ASP H H 1 8.28 0.02 . 1 . . . . 59 ASP H . 6572 1 108 . 1 1 59 59 ASP N N 15 120.47 0.05 . 1 . . . . 59 ASP N . 6572 1 109 . 1 1 60 60 LYS H H 1 9.07 0.02 . 1 . . . . 60 LYS H . 6572 1 110 . 1 1 60 60 LYS N N 15 127.35 0.05 . 1 . . . . 60 LYS N . 6572 1 111 . 1 1 61 61 SER H H 1 8.9 0.02 . 1 . . . . 61 SER H . 6572 1 112 . 1 1 61 61 SER N N 15 118 0.05 . 1 . . . . 61 SER N . 6572 1 113 . 1 1 62 62 ALA H H 1 8.45 0.02 . 1 . . . . 62 ALA H . 6572 1 114 . 1 1 62 62 ALA N N 15 119.8 0.05 . 1 . . . . 62 ALA N . 6572 1 115 . 1 1 63 63 LYS H H 1 8.46 0.02 . 1 . . . . 63 LYS H . 6572 1 116 . 1 1 63 63 LYS N N 15 114.06 0.05 . 1 . . . . 63 LYS N . 6572 1 117 . 1 1 64 64 GLY H H 1 9.86 0.02 . 1 . . . . 64 GLY H . 6572 1 118 . 1 1 64 64 GLY N N 15 110.56 0.05 . 1 . . . . 64 GLY N . 6572 1 119 . 1 1 65 65 TYR H H 1 10.39 0.02 . 1 . . . . 65 TYR H . 6572 1 120 . 1 1 65 65 TYR N N 15 134.27 0.05 . 1 . . . . 65 TYR N . 6572 1 121 . 1 1 66 66 TYR H H 1 11.5 0.02 . 1 . . . . 66 TYR H . 6572 1 122 . 1 1 66 66 TYR N N 15 122.01 0.05 . 1 . . . . 66 TYR N . 6572 1 123 . 1 1 67 67 HIS H H 1 11.03 0.02 . 1 . . . . 67 HIS H . 6572 1 124 . 1 1 67 67 HIS N N 15 123.47 0.05 . 1 . . . . 67 HIS N . 6572 1 125 . 1 1 68 68 ALA H H 1 10.29 0.02 . 1 . . . . 68 ALA H . 6572 1 126 . 1 1 68 68 ALA N N 15 121.43 0.05 . 1 . . . . 68 ALA N . 6572 1 127 . 1 1 69 69 MET H H 1 8.52 0.02 . 1 . . . . 69 MET H . 6572 1 128 . 1 1 69 69 MET N N 15 107.91 0.05 . 1 . . . . 69 MET N . 6572 1 129 . 1 1 70 70 HIS H H 1 10.09 0.02 . 1 . . . . 70 HIS H . 6572 1 130 . 1 1 70 70 HIS N N 15 115.29 0.05 . 1 . . . . 70 HIS N . 6572 1 131 . 1 1 71 71 ASP H H 1 9.1 0.02 . 1 . . . . 71 ASP H . 6572 1 132 . 1 1 71 71 ASP N N 15 118.84 0.05 . 1 . . . . 71 ASP N . 6572 1 133 . 1 1 72 72 LYS H H 1 8.88 0.02 . 1 . . . . 72 LYS H . 6572 1 134 . 1 1 72 72 LYS N N 15 119.72 0.05 . 1 . . . . 72 LYS N . 6572 1 135 . 1 1 74 74 THR H H 1 6.87 0.02 . 1 . . . . 74 THR H . 6572 1 136 . 1 1 74 74 THR N N 15 107.6 0.05 . 1 . . . . 74 THR N . 6572 1 137 . 1 1 75 75 LYS H H 1 8.47 0.02 . 1 . . . . 75 LYS H . 6572 1 138 . 1 1 75 75 LYS N N 15 122.13 0.05 . 1 . . . . 75 LYS N . 6572 1 139 . 1 1 76 76 PHE H H 1 5.6 0.02 . 1 . . . . 76 PHE H . 6572 1 140 . 1 1 76 76 PHE N N 15 113.35 0.05 . 1 . . . . 76 PHE N . 6572 1 141 . 1 1 77 77 LYS H H 1 8.03 0.02 . 1 . . . . 77 LYS H . 6572 1 142 . 1 1 77 77 LYS N N 15 121.91 0.05 . 1 . . . . 77 LYS N . 6572 1 143 . 1 1 78 78 SER H H 1 7.15 0.02 . 1 . . . . 78 SER H . 6572 1 144 . 1 1 78 78 SER N N 15 115.18 0.05 . 1 . . . . 78 SER N . 6572 1 145 . 1 1 79 79 CYS H H 1 4.91 0.02 . 1 . . . . 79 CYS H . 6572 1 146 . 1 1 79 79 CYS N N 15 114.22 0.05 . 1 . . . . 79 CYS N . 6572 1 147 . 1 1 80 80 VAL H H 1 6.6 0.02 . 1 . . . . 80 VAL H . 6572 1 148 . 1 1 80 80 VAL N N 15 113.05 0.05 . 1 . . . . 80 VAL N . 6572 1 149 . 1 1 81 81 GLY H H 1 7.82 0.02 . 1 . . . . 81 GLY H . 6572 1 150 . 1 1 81 81 GLY N N 15 107.5 0.05 . 1 . . . . 81 GLY N . 6572 1 151 . 1 1 82 82 CYS H H 1 7.25 0.02 . 1 . . . . 82 CYS H . 6572 1 152 . 1 1 82 82 CYS N N 15 117.85 0.05 . 1 . . . . 82 CYS N . 6572 1 153 . 1 1 83 83 HIS H H 1 11.97 0.02 . 1 . . . . 83 HIS H . 6572 1 154 . 1 1 83 83 HIS N N 15 121.39 0.05 . 1 . . . . 83 HIS N . 6572 1 155 . 1 1 84 84 LEU H H 1 9.67 0.02 . 1 . . . . 84 LEU H . 6572 1 156 . 1 1 84 84 LEU N N 15 121.17 0.05 . 1 . . . . 84 LEU N . 6572 1 157 . 1 1 85 85 GLU H H 1 7.26 0.02 . 1 . . . . 85 GLU H . 6572 1 158 . 1 1 85 85 GLU N N 15 119.04 0.05 . 1 . . . . 85 GLU N . 6572 1 159 . 1 1 86 86 THR H H 1 8.43 0.02 . 1 . . . . 86 THR H . 6572 1 160 . 1 1 86 86 THR N N 15 115.85 0.05 . 1 . . . . 86 THR N . 6572 1 161 . 1 1 87 87 ALA H H 1 8.76 0.02 . 1 . . . . 87 ALA H . 6572 1 162 . 1 1 87 87 ALA N N 15 121.76 0.05 . 1 . . . . 87 ALA N . 6572 1 163 . 1 1 88 88 GLY H H 1 7.49 0.02 . 1 . . . . 88 GLY H . 6572 1 164 . 1 1 88 88 GLY N N 15 102.82 0.05 . 1 . . . . 88 GLY N . 6572 1 165 . 1 1 89 89 ALA H H 1 8.66 0.02 . 1 . . . . 89 ALA H . 6572 1 166 . 1 1 89 89 ALA N N 15 126.69 0.05 . 1 . . . . 89 ALA N . 6572 1 167 . 1 1 90 90 ASP H H 1 7.66 0.02 . 1 . . . . 90 ASP H . 6572 1 168 . 1 1 90 90 ASP N N 15 120.44 0.05 . 1 . . . . 90 ASP N . 6572 1 169 . 1 1 91 91 ALA H H 1 8.78 0.02 . 1 . . . . 91 ALA H . 6572 1 170 . 1 1 91 91 ALA N N 15 129.91 0.05 . 1 . . . . 91 ALA N . 6572 1 171 . 1 1 92 92 ALA H H 1 8.2 0.02 . 1 . . . . 92 ALA H . 6572 1 172 . 1 1 92 92 ALA N N 15 121.83 0.05 . 1 . . . . 92 ALA N . 6572 1 173 . 1 1 93 93 LYS H H 1 8.16 0.02 . 1 . . . . 93 LYS H . 6572 1 174 . 1 1 93 93 LYS N N 15 119.52 0.05 . 1 . . . . 93 LYS N . 6572 1 175 . 1 1 94 94 LYS H H 1 8.85 0.02 . 1 . . . . 94 LYS H . 6572 1 176 . 1 1 94 94 LYS N N 15 119.3 0.05 . 1 . . . . 94 LYS N . 6572 1 177 . 1 1 95 95 LYS H H 1 7.97 0.02 . 1 . . . . 95 LYS H . 6572 1 178 . 1 1 95 95 LYS N N 15 123.66 0.05 . 1 . . . . 95 LYS N . 6572 1 179 . 1 1 96 96 GLU H H 1 7.92 0.02 . 1 . . . . 96 GLU H . 6572 1 180 . 1 1 96 96 GLU N N 15 116.06 0.05 . 1 . . . . 96 GLU N . 6572 1 181 . 1 1 97 97 LEU H H 1 8.7 0.02 . 1 . . . . 97 LEU H . 6572 1 182 . 1 1 97 97 LEU N N 15 110.8 0.05 . 1 . . . . 97 LEU N . 6572 1 183 . 1 1 98 98 THR H H 1 8.96 0.02 . 1 . . . . 98 THR H . 6572 1 184 . 1 1 98 98 THR N N 15 108.89 0.05 . 1 . . . . 98 THR N . 6572 1 185 . 1 1 99 99 GLY H H 1 8.25 0.02 . 1 . . . . 99 GLY H . 6572 1 186 . 1 1 99 99 GLY N N 15 109.39 0.05 . 1 . . . . 99 GLY N . 6572 1 187 . 1 1 100 100 CYS H H 1 8.62 0.02 . 1 . . . . 100 CYS H . 6572 1 188 . 1 1 100 100 CYS N N 15 120.82 0.05 . 1 . . . . 100 CYS N . 6572 1 189 . 1 1 101 101 LYS H H 1 7.53 0.02 . 1 . . . . 101 LYS H . 6572 1 190 . 1 1 101 101 LYS N N 15 113.35 0.05 . 1 . . . . 101 LYS N . 6572 1 191 . 1 1 102 102 GLY H H 1 9.23 0.02 . 1 . . . . 102 GLY H . 6572 1 192 . 1 1 102 102 GLY N N 15 114.36 0.05 . 1 . . . . 102 GLY N . 6572 1 193 . 1 1 103 103 SER H H 1 9.15 0.02 . 1 . . . . 103 SER H . 6572 1 194 . 1 1 103 103 SER N N 15 115.38 0.05 . 1 . . . . 103 SER N . 6572 1 195 . 1 1 104 104 LYS H H 1 9.43 0.02 . 1 . . . . 104 LYS H . 6572 1 196 . 1 1 104 104 LYS N N 15 115.18 0.05 . 1 . . . . 104 LYS N . 6572 1 197 . 1 1 105 105 CYS H H 1 7.64 0.02 . 1 . . . . 105 CYS H . 6572 1 198 . 1 1 105 105 CYS N N 15 111.39 0.05 . 1 . . . . 105 CYS N . 6572 1 199 . 1 1 106 106 HIS H H 1 9.51 0.02 . 1 . . . . 106 HIS H . 6572 1 200 . 1 1 106 106 HIS N N 15 117 0.05 . 1 . . . . 106 HIS N . 6572 1 201 . 1 1 107 107 SER H H 1 10.01 0.02 . 1 . . . . 107 SER H . 6572 1 202 . 1 1 107 107 SER N N 15 127.7 0.05 . 1 . . . . 107 SER N . 6572 1 stop_ save_