data_5279 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5279 _Entry.Title ; A Quick Solution Structure Determination of the Fully Oxidized Double Mutant K9-10A Cytochrome c7 from Desulfuromonas acetoxidans and Mechanistic Implications ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-02-06 _Entry.Accession_date 2002-02-06 _Entry.Last_release_date 2002-04-01 _Entry.Original_release_date 2002-04-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 M. Assfalg . . . 5279 2 I. Bertini . . . 5279 3 P. Turano . . . 5279 4 M. Bruschi . . . 5279 5 M. Durand . C. . 5279 6 M. Giudici-Orticoni . T. . 5279 7 A. Dolla . . . 5279 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 5279 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 450 5279 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 . . 2002-04-01 2002-02-06 original author . 5279 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4743 'reduced cytochrome c7.' 5279 BMRB 4744 'oxidized cytochrome c7.' 5279 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5279 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; A Quick Solution Structure Determination of the Fully Oxidized Double Mutant K9-10A Cytochrome c7 from Desulfuromonas acetoxidans and Mechanistic Implications ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 1 _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 107 _Citation.Page_last 122 _Citation.Year 2002 _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 M. Assfalg . . . 5279 1 2 I. Bertini . . . 5279 1 3 P. Turano . . . 5279 1 4 M. Bruschi . . . 5279 1 5 M. Durand . C. . 5279 1 6 M. Giudici-Orticoni . T. . 5279 1 7 A. Dolla . . . 5279 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'automatic assignment' 5279 1 'cytochrome c7' 5279 1 'electron transfer' 5279 1 'multiheme cytochromes' 5279 1 'NMR solution structure' 5279 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_c7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_c7 _Assembly.Entry_ID 5279 _Assembly.ID 1 _Assembly.Name 'cytochrome c7' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5279 1 stop_ 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 c7' 1 $cyt_c7 . . . . . . . . . 5279 1 2 'heme c, 1' 2 $HEC . . . . . . . . . 5279 1 3 'heme c, 2' 2 $HEC . . . . . . . . . 5279 1 4 'heme c, 3' 2 $HEC . . . . . . . . . 5279 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 coordination single . 1 . 1 HIS 17 17 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 2 coordination single . 1 . 1 HIS 30 30 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 3 coordination single . 1 . 1 HIS 45 45 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 4 coordination single . 1 . 1 HIS 66 66 NE2 . 3 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 5 coordination single . 1 . 1 HIS 20 20 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 6 coordination single . 1 . 1 HIS 53 53 NE2 . 4 . 2 HEC 1 1 FE . . . . . . . . . . 5279 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KWJ . . . . . . 5279 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c7' system 5279 1 'cytochrome c7' abbreviation 5279 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c7 _Entity.Sf_category entity _Entity.Sf_framecode cyt_c7 _Entity.Entry_ID 5279 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c7' _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 ; ADVVTYENAAGNVTFDHKAH AEKLGCDACHEGTPAKIAID KKSAHKDACKTCHKSNNGPT KCGGCHIK ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1KWJ . 'Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Minimized Average Structure' . . . . . 98.53 68 100.00 100.00 2.82e-30 . . . . 5279 1 . . PDB 1L3O . 'Solution Structure Determination Of The Fully Oxidized Double Mutant K9-10a Cytochrome C7 From Desulfuromonas Acetoxidans, Ensemble Of 35 Structures' . . . . . 100.00 68 100.00 100.00 1.03e-30 . . . . 5279 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c7' common 5279 1 'cyt c7' abbreviation 5279 1 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 . ALA . 5279 1 2 . ASP . 5279 1 3 . VAL . 5279 1 4 . VAL . 5279 1 5 . THR . 5279 1 6 . TYR . 5279 1 7 . GLU . 5279 1 8 . ASN . 5279 1 9 . ALA . 5279 1 10 . ALA . 5279 1 11 . GLY . 5279 1 12 . ASN . 5279 1 13 . VAL . 5279 1 14 . THR . 5279 1 15 . PHE . 5279 1 16 . ASP . 5279 1 17 . HIS . 5279 1 18 . LYS . 5279 1 19 . ALA . 5279 1 20 . HIS . 5279 1 21 . ALA . 5279 1 22 . GLU . 5279 1 23 . LYS . 5279 1 24 . LEU . 5279 1 25 . GLY . 5279 1 26 . CYS . 5279 1 27 . ASP . 5279 1 28 . ALA . 5279 1 29 . CYS . 5279 1 30 . HIS . 5279 1 31 . GLU . 5279 1 32 . GLY . 5279 1 33 . THR . 5279 1 34 . PRO . 5279 1 35 . ALA . 5279 1 36 . LYS . 5279 1 37 . ILE . 5279 1 38 . ALA . 5279 1 39 . ILE . 5279 1 40 . ASP . 5279 1 41 . LYS . 5279 1 42 . LYS . 5279 1 43 . SER . 5279 1 44 . ALA . 5279 1 45 . HIS . 5279 1 46 . LYS . 5279 1 47 . ASP . 5279 1 48 . ALA . 5279 1 49 . CYS . 5279 1 50 . LYS . 5279 1 51 . THR . 5279 1 52 . CYS . 5279 1 53 . HIS . 5279 1 54 . LYS . 5279 1 55 . SER . 5279 1 56 . ASN . 5279 1 57 . ASN . 5279 1 58 . GLY . 5279 1 59 . PRO . 5279 1 60 . THR . 5279 1 61 . LYS . 5279 1 62 . CYS . 5279 1 63 . GLY . 5279 1 64 . GLY . 5279 1 65 . CYS . 5279 1 66 . HIS . 5279 1 67 . ILE . 5279 1 68 . LYS . 5279 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 5279 1 . ASP 2 2 5279 1 . VAL 3 3 5279 1 . VAL 4 4 5279 1 . THR 5 5 5279 1 . TYR 6 6 5279 1 . GLU 7 7 5279 1 . ASN 8 8 5279 1 . ALA 9 9 5279 1 . ALA 10 10 5279 1 . GLY 11 11 5279 1 . ASN 12 12 5279 1 . VAL 13 13 5279 1 . THR 14 14 5279 1 . PHE 15 15 5279 1 . ASP 16 16 5279 1 . HIS 17 17 5279 1 . LYS 18 18 5279 1 . ALA 19 19 5279 1 . HIS 20 20 5279 1 . ALA 21 21 5279 1 . GLU 22 22 5279 1 . LYS 23 23 5279 1 . LEU 24 24 5279 1 . GLY 25 25 5279 1 . CYS 26 26 5279 1 . ASP 27 27 5279 1 . ALA 28 28 5279 1 . CYS 29 29 5279 1 . HIS 30 30 5279 1 . GLU 31 31 5279 1 . GLY 32 32 5279 1 . THR 33 33 5279 1 . PRO 34 34 5279 1 . ALA 35 35 5279 1 . LYS 36 36 5279 1 . ILE 37 37 5279 1 . ALA 38 38 5279 1 . ILE 39 39 5279 1 . ASP 40 40 5279 1 . LYS 41 41 5279 1 . LYS 42 42 5279 1 . SER 43 43 5279 1 . ALA 44 44 5279 1 . HIS 45 45 5279 1 . LYS 46 46 5279 1 . ASP 47 47 5279 1 . ALA 48 48 5279 1 . CYS 49 49 5279 1 . LYS 50 50 5279 1 . THR 51 51 5279 1 . CYS 52 52 5279 1 . HIS 53 53 5279 1 . LYS 54 54 5279 1 . SER 55 55 5279 1 . ASN 56 56 5279 1 . ASN 57 57 5279 1 . GLY 58 58 5279 1 . PRO 59 59 5279 1 . THR 60 60 5279 1 . LYS 61 61 5279 1 . CYS 62 62 5279 1 . GLY 63 63 5279 1 . GLY 64 64 5279 1 . CYS 65 65 5279 1 . HIS 66 66 5279 1 . ILE 67 67 5279 1 . LYS 68 68 5279 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5279 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 . HEC . 5279 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 5279 _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_c7 . 891 organism . 'Desulfuromonas acetoxidans' . . . Bacteria . Desulfuromonas acetoxidans . . . . . . . . . . . . . . . . . . . . . 5279 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 5279 _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_c7 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5279 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 5279 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all . _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 10:58:36 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 O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 5279 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 5279 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 5279 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5279 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5279 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 5279 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5279 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 5279 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5279 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5279 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5279 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5279 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5279 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5279 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5279 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5279 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5279 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5279 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5279 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5279 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5279 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5279 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5279 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5279 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5279 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5279 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5279 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5279 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5279 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5279 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5279 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5279 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5279 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5279 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5279 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5279 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5279 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5279 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5279 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5279 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5279 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5279 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5279 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5279 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5279 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5279 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5279 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5279 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5279 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5279 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5279 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5279 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5279 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5279 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5279 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5279 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5279 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5279 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5279 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5279 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5279 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5279 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5279 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5279 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5279 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5279 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5279 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5279 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5279 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5279 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5279 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5279 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5279 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5279 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5279 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5279 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5279 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5279 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5279 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5279 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5279 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5279 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5279 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5279 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5279 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA no N 1 . 5279 HEC 2 . SING FE NB no N 2 . 5279 HEC 3 . SING FE NC no N 3 . 5279 HEC 4 . SING FE ND no N 4 . 5279 HEC 5 . DOUB CHA C1A no N 5 . 5279 HEC 6 . SING CHA C4D no N 6 . 5279 HEC 7 . SING CHA HHA no N 7 . 5279 HEC 8 . DOUB CHB C4A no N 8 . 5279 HEC 9 . SING CHB C1B no N 9 . 5279 HEC 10 . SING CHB HHB no N 10 . 5279 HEC 11 . DOUB CHC C4B no N 11 . 5279 HEC 12 . SING CHC C1C no N 12 . 5279 HEC 13 . SING CHC HHC no N 13 . 5279 HEC 14 . DOUB CHD C4C no N 14 . 5279 HEC 15 . SING CHD C1D no N 15 . 5279 HEC 16 . SING CHD HHD no N 16 . 5279 HEC 17 . SING NA C1A yes N 17 . 5279 HEC 18 . SING NA C4A yes N 18 . 5279 HEC 19 . SING C1A C2A yes N 19 . 5279 HEC 20 . DOUB C2A C3A yes N 20 . 5279 HEC 21 . SING C2A CAA no N 21 . 5279 HEC 22 . SING C3A C4A yes N 22 . 5279 HEC 23 . SING C3A CMA no N 23 . 5279 HEC 24 . SING CMA HMA1 no N 24 . 5279 HEC 25 . SING CMA HMA2 no N 25 . 5279 HEC 26 . SING CMA HMA3 no N 26 . 5279 HEC 27 . SING CAA CBA no N 27 . 5279 HEC 28 . SING CAA HAA1 no N 28 . 5279 HEC 29 . SING CAA HAA2 no N 29 . 5279 HEC 30 . SING CBA CGA no N 30 . 5279 HEC 31 . SING CBA HBA1 no N 31 . 5279 HEC 32 . SING CBA HBA2 no N 32 . 5279 HEC 33 . DOUB CGA O1A no N 33 . 5279 HEC 34 . SING CGA O2A no N 34 . 5279 HEC 35 . SING O2A H2A no N 35 . 5279 HEC 36 . SING NB C1B yes N 36 . 5279 HEC 37 . SING NB C4B yes N 37 . 5279 HEC 38 . DOUB C1B C2B yes N 38 . 5279 HEC 39 . SING C2B C3B yes N 39 . 5279 HEC 40 . SING C2B CMB no N 40 . 5279 HEC 41 . SING C3B C4B yes N 41 . 5279 HEC 42 . DOUB C3B CAB no E 42 . 5279 HEC 43 . SING CMB HMB1 no N 43 . 5279 HEC 44 . SING CMB HMB2 no N 44 . 5279 HEC 45 . SING CMB HMB3 no N 45 . 5279 HEC 46 . SING CAB CBB no N 46 . 5279 HEC 47 . SING CAB HAB no N 47 . 5279 HEC 48 . SING CBB HBB1 no N 48 . 5279 HEC 49 . SING CBB HBB2 no N 49 . 5279 HEC 50 . SING CBB HBB3 no N 50 . 5279 HEC 51 . SING NC C1C yes N 51 . 5279 HEC 52 . SING NC C4C yes N 52 . 5279 HEC 53 . DOUB C1C C2C yes N 53 . 5279 HEC 54 . SING C2C C3C yes N 54 . 5279 HEC 55 . SING C2C CMC no N 55 . 5279 HEC 56 . SING C3C C4C yes N 56 . 5279 HEC 57 . DOUB C3C CAC no E 57 . 5279 HEC 58 . SING CMC HMC1 no N 58 . 5279 HEC 59 . SING CMC HMC2 no N 59 . 5279 HEC 60 . SING CMC HMC3 no N 60 . 5279 HEC 61 . SING CAC CBC no N 61 . 5279 HEC 62 . SING CAC HAC no N 62 . 5279 HEC 63 . SING CBC HBC1 no N 63 . 5279 HEC 64 . SING CBC HBC2 no N 64 . 5279 HEC 65 . SING CBC HBC3 no N 65 . 5279 HEC 66 . SING ND C1D yes N 66 . 5279 HEC 67 . SING ND C4D yes N 67 . 5279 HEC 68 . DOUB C1D C2D yes N 68 . 5279 HEC 69 . SING C2D C3D yes N 69 . 5279 HEC 70 . SING C2D CMD no N 70 . 5279 HEC 71 . DOUB C3D C4D yes N 71 . 5279 HEC 72 . SING C3D CAD no N 72 . 5279 HEC 73 . SING CMD HMD1 no N 73 . 5279 HEC 74 . SING CMD HMD2 no N 74 . 5279 HEC 75 . SING CMD HMD3 no N 75 . 5279 HEC 76 . SING CAD CBD no N 76 . 5279 HEC 77 . SING CAD HAD1 no N 77 . 5279 HEC 78 . SING CAD HAD2 no N 78 . 5279 HEC 79 . SING CBD CGD no N 79 . 5279 HEC 80 . SING CBD HBD1 no N 80 . 5279 HEC 81 . SING CBD HBD2 no N 81 . 5279 HEC 82 . DOUB CGD O1D no N 82 . 5279 HEC 83 . SING CGD O2D no N 83 . 5279 HEC 84 . SING O2D H2D no N 84 . 5279 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5279 _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 c7' . . . 1 $cyt_c7 . . 2 . . mM . . . . 5279 1 2 'oxidized heme c' . . . 2 $HEC . . 6 . . mM . . . . 5279 1 3 'sodium phosphate buffer' . . . . . . . 100 . . mM . . . . 5279 1 4 D2O . . . . . . . 10 . . % . . . . 5279 1 5 H2O . . . . . . . 90 . . % . . . . 5279 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5279 _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 6.5 0.2 n/a 5279 1 temperature 298 1 K 5279 1 'ionic strength' 100 . mM 5279 1 pressure 1 . atm 5279 1 stop_ save_ ############################ # Computer software used # ############################ save_PSEUDYANA _Software.Sf_category software _Software.Sf_framecode PSEUDYANA _Software.Entry_ID 5279 _Software.ID 1 _Software.Name PSEUDYANA _Software.Version 1.5 _Software.Details 'Guentert, P., Wuethrich, K.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5279 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5279 _Software.ID 2 _Software.Name AMBER _Software.Version 5.0 _Software.Details 'Kolman, Case' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5279 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5279 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5279 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 800 . . . 5279 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5279 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5279 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5279 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5279 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5279 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5279 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5279 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5279 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 1 1 ALA HA H 1 5.411 . . . . . . . . . . . 5279 1 2 . 1 1 2 2 ASP HA H 1 7.929 . . . . . . . . . . . 5279 1 3 . 1 1 2 2 ASP HB2 H 1 4.601 . . . . . . . . . . . 5279 1 4 . 1 1 2 2 ASP HB3 H 1 4.145 . . . . . . . . . . . 5279 1 5 . 1 1 2 2 ASP H H 1 10.438 . . . . . . . . . . . 5279 1 6 . 1 1 3 3 VAL HA H 1 6.605 . . . . . . . . . . . 5279 1 7 . 1 1 3 3 VAL HB H 1 0.911 . . . . . . . . . . . 5279 1 8 . 1 1 3 3 VAL H H 1 9.425 . . . . . . . . . . . 5279 1 9 . 1 1 3 3 VAL HG11 H 1 1.645 . . . . . . . . . . . 5279 1 10 . 1 1 3 3 VAL HG12 H 1 1.645 . . . . . . . . . . . 5279 1 11 . 1 1 3 3 VAL HG13 H 1 1.645 . . . . . . . . . . . 5279 1 12 . 1 1 3 3 VAL HG21 H 1 2.01 . . . . . . . . . . . 5279 1 13 . 1 1 3 3 VAL HG22 H 1 2.01 . . . . . . . . . . . 5279 1 14 . 1 1 3 3 VAL HG23 H 1 2.01 . . . . . . . . . . . 5279 1 15 . 1 1 4 4 VAL HA H 1 4.824 . . . . . . . . . . . 5279 1 16 . 1 1 4 4 VAL HB H 1 0.7 . . . . . . . . . . . 5279 1 17 . 1 1 4 4 VAL H H 1 10.42 . . . . . . . . . . . 5279 1 18 . 1 1 4 4 VAL HG11 H 1 0.543 . . . . . . . . . . . 5279 1 19 . 1 1 4 4 VAL HG12 H 1 0.543 . . . . . . . . . . . 5279 1 20 . 1 1 4 4 VAL HG13 H 1 0.543 . . . . . . . . . . . 5279 1 21 . 1 1 4 4 VAL HG21 H 1 2.102 . . . . . . . . . . . 5279 1 22 . 1 1 4 4 VAL HG22 H 1 2.102 . . . . . . . . . . . 5279 1 23 . 1 1 4 4 VAL HG23 H 1 2.102 . . . . . . . . . . . 5279 1 24 . 1 1 5 5 THR HA H 1 5.419 . . . . . . . . . . . 5279 1 25 . 1 1 5 5 THR HB H 1 4.345 . . . . . . . . . . . 5279 1 26 . 1 1 5 5 THR H H 1 9.029 . . . . . . . . . . . 5279 1 27 . 1 1 6 6 TYR HD1 H 1 6.546 . . . . . . . . . . . 5279 1 28 . 1 1 6 6 TYR HH H 1 5.741 . . . . . . . . . . . 5279 1 29 . 1 1 6 6 TYR HA H 1 4.732 . . . . . . . . . . . 5279 1 30 . 1 1 6 6 TYR HB2 H 1 3.296 . . . . . . . . . . . 5279 1 31 . 1 1 6 6 TYR HB3 H 1 3.177 . . . . . . . . . . . 5279 1 32 . 1 1 6 6 TYR H H 1 10.021 . . . . . . . . . . . 5279 1 33 . 1 1 7 7 GLU HA H 1 5.226 . . . . . . . . . . . 5279 1 34 . 1 1 7 7 GLU HB2 H 1 2.273 . . . . . . . . . . . 5279 1 35 . 1 1 7 7 GLU HB3 H 1 2.346 . . . . . . . . . . . 5279 1 36 . 1 1 7 7 GLU HG2 H 1 2.667 . . . . . . . . . . . 5279 1 37 . 1 1 7 7 GLU HG3 H 1 2.503 . . . . . . . . . . . 5279 1 38 . 1 1 7 7 GLU H H 1 9.201 . . . . . . . . . . . 5279 1 39 . 1 1 8 8 ASN HA H 1 5.057 . . . . . . . . . . . 5279 1 40 . 1 1 8 8 ASN HB2 H 1 2.946 . . . . . . . . . . . 5279 1 41 . 1 1 8 8 ASN HB3 H 1 2.238 . . . . . . . . . . . 5279 1 42 . 1 1 8 8 ASN HD21 H 1 8.334 . . . . . . . . . . . 5279 1 43 . 1 1 8 8 ASN HD22 H 1 11.257 . . . . . . . . . . . 5279 1 44 . 1 1 8 8 ASN H H 1 9.074 . . . . . . . . . . . 5279 1 45 . 1 1 9 9 ALA HA H 1 4.42 . . . . . . . . . . . 5279 1 46 . 1 1 9 9 ALA HB1 H 1 1.283 . . . . . . . . . . . 5279 1 47 . 1 1 9 9 ALA HB2 H 1 1.283 . . . . . . . . . . . 5279 1 48 . 1 1 9 9 ALA HB3 H 1 1.283 . . . . . . . . . . . 5279 1 49 . 1 1 9 9 ALA H H 1 9.232 . . . . . . . . . . . 5279 1 50 . 1 1 10 10 ALA HA H 1 4.761 . . . . . . . . . . . 5279 1 51 . 1 1 10 10 ALA H H 1 8.759 . . . . . . . . . . . 5279 1 52 . 1 1 10 10 ALA HB1 H 1 0.988 . . . . . . . . . . . 5279 1 53 . 1 1 10 10 ALA HB2 H 1 0.988 . . . . . . . . . . . 5279 1 54 . 1 1 10 10 ALA HB3 H 1 0.988 . . . . . . . . . . . 5279 1 55 . 1 1 11 11 GLY HA2 H 1 5.696 . . . . . . . . . . . 5279 1 56 . 1 1 11 11 GLY HA3 H 1 7.578 . . . . . . . . . . . 5279 1 57 . 1 1 11 11 GLY H H 1 9.374 . . . . . . . . . . . 5279 1 58 . 1 1 12 12 ASN HA H 1 6.884 . . . . . . . . . . . 5279 1 59 . 1 1 12 12 ASN HB2 H 1 4.251 . . . . . . . . . . . 5279 1 60 . 1 1 12 12 ASN HB3 H 1 3.525 . . . . . . . . . . . 5279 1 61 . 1 1 12 12 ASN HD21 H 1 8.37 . . . . . . . . . . . 5279 1 62 . 1 1 12 12 ASN HD22 H 1 7.79 . . . . . . . . . . . 5279 1 63 . 1 1 12 12 ASN H H 1 10.865 . . . . . . . . . . . 5279 1 64 . 1 1 13 13 VAL HA H 1 6.734 . . . . . . . . . . . 5279 1 65 . 1 1 13 13 VAL HB H 1 5.907 . . . . . . . . . . . 5279 1 66 . 1 1 13 13 VAL H H 1 9.821 . . . . . . . . . . . 5279 1 67 . 1 1 13 13 VAL HG11 H 1 3.357 . . . . . . . . . . . 5279 1 68 . 1 1 13 13 VAL HG12 H 1 3.357 . . . . . . . . . . . 5279 1 69 . 1 1 13 13 VAL HG13 H 1 3.357 . . . . . . . . . . . 5279 1 70 . 1 1 13 13 VAL HG21 H 1 1.004 . . . . . . . . . . . 5279 1 71 . 1 1 13 13 VAL HG22 H 1 1.004 . . . . . . . . . . . 5279 1 72 . 1 1 13 13 VAL HG23 H 1 1.004 . . . . . . . . . . . 5279 1 73 . 1 1 14 14 THR HA H 1 5.183 . . . . . . . . . . . 5279 1 74 . 1 1 14 14 THR HB H 1 4.281 . . . . . . . . . . . 5279 1 75 . 1 1 14 14 THR H H 1 10.419 . . . . . . . . . . . 5279 1 76 . 1 1 14 14 THR HG21 H 1 1.551 . . . . . . . . . . . 5279 1 77 . 1 1 14 14 THR HG22 H 1 1.551 . . . . . . . . . . . 5279 1 78 . 1 1 14 14 THR HG23 H 1 1.551 . . . . . . . . . . . 5279 1 79 . 1 1 15 15 PHE HD1 H 1 5.742 . . . . . . . . . . . 5279 1 80 . 1 1 15 15 PHE HZ H 1 6.545 . . . . . . . . . . . 5279 1 81 . 1 1 15 15 PHE HA H 1 5.45 . . . . . . . . . . . 5279 1 82 . 1 1 15 15 PHE HB2 H 1 3.858 . . . . . . . . . . . 5279 1 83 . 1 1 15 15 PHE HB3 H 1 3.091 . . . . . . . . . . . 5279 1 84 . 1 1 15 15 PHE H H 1 10.286 . . . . . . . . . . . 5279 1 85 . 1 1 16 16 ASP HA H 1 6.884 . . . . . . . . . . . 5279 1 86 . 1 1 16 16 ASP HB2 H 1 5.179 . . . . . . . . . . . 5279 1 87 . 1 1 16 16 ASP HB3 H 1 3.391 . . . . . . . . . . . 5279 1 88 . 1 1 16 16 ASP H H 1 11.71 . . . . . . . . . . . 5279 1 89 . 1 1 17 17 HIS HA H 1 8.707 . . . . . . . . . . . 5279 1 90 . 1 1 17 17 HIS HB2 H 1 12.64 . . . . . . . . . . . 5279 1 91 . 1 1 17 17 HIS HB3 H 1 12.88 . . . . . . . . . . . 5279 1 92 . 1 1 17 17 HIS H H 1 11.596 . . . . . . . . . . . 5279 1 93 . 1 1 18 18 LYS HA H 1 6.637 . . . . . . . . . . . 5279 1 94 . 1 1 18 18 LYS HB2 H 1 4.139 . . . . . . . . . . . 5279 1 95 . 1 1 18 18 LYS HB3 H 1 4.024 . . . . . . . . . . . 5279 1 96 . 1 1 18 18 LYS HG2 H 1 2.415 . . . . . . . . . . . 5279 1 97 . 1 1 18 18 LYS HG3 H 1 2.552 . . . . . . . . . . . 5279 1 98 . 1 1 18 18 LYS H H 1 12.62 . . . . . . . . . . . 5279 1 99 . 1 1 18 18 LYS HD2 H 1 2.677 . . . . . . . . . . . 5279 1 100 . 1 1 18 18 LYS HE2 H 1 3.647 . . . . . . . . . . . 5279 1 101 . 1 1 19 19 ALA HA H 1 5.464 . . . . . . . . . . . 5279 1 102 . 1 1 19 19 ALA H H 1 10.972 . . . . . . . . . . . 5279 1 103 . 1 1 19 19 ALA HB1 H 1 2.822 . . . . . . . . . . . 5279 1 104 . 1 1 19 19 ALA HB2 H 1 2.822 . . . . . . . . . . . 5279 1 105 . 1 1 19 19 ALA HB3 H 1 2.822 . . . . . . . . . . . 5279 1 106 . 1 1 20 20 HIS HA H 1 7.949 . . . . . . . . . . . 5279 1 107 . 1 1 20 20 HIS HB2 H 1 11.549 . . . . . . . . . . . 5279 1 108 . 1 1 20 20 HIS HB3 H 1 7.22 . . . . . . . . . . . 5279 1 109 . 1 1 20 20 HIS H H 1 12.167 . . . . . . . . . . . 5279 1 110 . 1 1 21 21 ALA HA H 1 2.82 . . . . . . . . . . . 5279 1 111 . 1 1 21 21 ALA H H 1 10.742 . . . . . . . . . . . 5279 1 112 . 1 1 21 21 ALA HB1 H 1 0.221 . . . . . . . . . . . 5279 1 113 . 1 1 21 21 ALA HB2 H 1 0.221 . . . . . . . . . . . 5279 1 114 . 1 1 21 21 ALA HB3 H 1 0.221 . . . . . . . . . . . 5279 1 115 . 1 1 22 22 GLU HA H 1 4.009 . . . . . . . . . . . 5279 1 116 . 1 1 22 22 GLU HB2 H 1 2.736 . . . . . . . . . . . 5279 1 117 . 1 1 22 22 GLU HB3 H 1 2.434 . . . . . . . . . . . 5279 1 118 . 1 1 22 22 GLU HG2 H 1 2.952 . . . . . . . . . . . 5279 1 119 . 1 1 22 22 GLU HG3 H 1 2.558 . . . . . . . . . . . 5279 1 120 . 1 1 22 22 GLU H H 1 9.18 . . . . . . . . . . . 5279 1 121 . 1 1 23 23 LYS HA H 1 4.511 . . . . . . . . . . . 5279 1 122 . 1 1 23 23 LYS HB2 H 1 2.744 . . . . . . . . . . . 5279 1 123 . 1 1 23 23 LYS HB3 H 1 2.593 . . . . . . . . . . . 5279 1 124 . 1 1 23 23 LYS HD2 H 1 3.154 . . . . . . . . . . . 5279 1 125 . 1 1 23 23 LYS HD3 H 1 2.22 . . . . . . . . . . . 5279 1 126 . 1 1 23 23 LYS HG2 H 1 1.913 . . . . . . . . . . . 5279 1 127 . 1 1 23 23 LYS HG3 H 1 2.144 . . . . . . . . . . . 5279 1 128 . 1 1 23 23 LYS H H 1 8.193 . . . . . . . . . . . 5279 1 129 . 1 1 24 24 LEU HA H 1 4.386 . . . . . . . . . . . 5279 1 130 . 1 1 24 24 LEU HB2 H 1 1.444 . . . . . . . . . . . 5279 1 131 . 1 1 24 24 LEU HB3 H 1 0.95 . . . . . . . . . . . 5279 1 132 . 1 1 24 24 LEU HG H 1 2.233 . . . . . . . . . . . 5279 1 133 . 1 1 24 24 LEU H H 1 8.359 . . . . . . . . . . . 5279 1 134 . 1 1 24 24 LEU HD11 H 1 0.759 . . . . . . . . . . . 5279 1 135 . 1 1 24 24 LEU HD12 H 1 0.759 . . . . . . . . . . . 5279 1 136 . 1 1 24 24 LEU HD13 H 1 0.759 . . . . . . . . . . . 5279 1 137 . 1 1 24 24 LEU HD21 H 1 0.411 . . . . . . . . . . . 5279 1 138 . 1 1 24 24 LEU HD22 H 1 0.411 . . . . . . . . . . . 5279 1 139 . 1 1 24 24 LEU HD23 H 1 0.411 . . . . . . . . . . . 5279 1 140 . 1 1 25 25 GLY HA2 H 1 3.33 . . . . . . . . . . . 5279 1 141 . 1 1 25 25 GLY HA3 H 1 4.001 . . . . . . . . . . . 5279 1 142 . 1 1 25 25 GLY H H 1 7.62 . . . . . . . . . . . 5279 1 143 . 1 1 26 26 CYS HA H 1 1.833 . . . . . . . . . . . 5279 1 144 . 1 1 26 26 CYS HB2 H 1 2.452 . . . . . . . . . . . 5279 1 145 . 1 1 26 26 CYS HB3 H 1 1.786 . . . . . . . . . . . 5279 1 146 . 1 1 26 26 CYS H H 1 7.374 . . . . . . . . . . . 5279 1 147 . 1 1 27 27 ASP HA H 1 5.887 . . . . . . . . . . . 5279 1 148 . 1 1 27 27 ASP H H 1 8.483 . . . . . . . . . . . 5279 1 149 . 1 1 27 27 ASP HB2 H 1 3.065 . . . . . . . . . . . 5279 1 150 . 1 1 28 28 ALA HA H 1 3.9 . . . . . . . . . . . 5279 1 151 . 1 1 28 28 ALA H H 1 7.324 . . . . . . . . . . . 5279 1 152 . 1 1 28 28 ALA HB1 H 1 0.736 . . . . . . . . . . . 5279 1 153 . 1 1 28 28 ALA HB2 H 1 0.736 . . . . . . . . . . . 5279 1 154 . 1 1 28 28 ALA HB3 H 1 0.736 . . . . . . . . . . . 5279 1 155 . 1 1 29 29 CYS HA H 1 4.643 . . . . . . . . . . . 5279 1 156 . 1 1 29 29 CYS HB2 H 1 3.28 . . . . . . . . . . . 5279 1 157 . 1 1 29 29 CYS HB3 H 1 1.087 . . . . . . . . . . . 5279 1 158 . 1 1 29 29 CYS H H 1 7.482 . . . . . . . . . . . 5279 1 159 . 1 1 30 30 HIS HA H 1 9.728 . . . . . . . . . . . 5279 1 160 . 1 1 30 30 HIS HB2 H 1 9.878 . . . . . . . . . . . 5279 1 161 . 1 1 30 30 HIS HB3 H 1 14.334 . . . . . . . . . . . 5279 1 162 . 1 1 30 30 HIS H H 1 11.722 . . . . . . . . . . . 5279 1 163 . 1 1 31 31 GLU HA H 1 5.615 . . . . . . . . . . . 5279 1 164 . 1 1 31 31 GLU HB2 H 1 2.963 . . . . . . . . . . . 5279 1 165 . 1 1 31 31 GLU HB3 H 1 2.898 . . . . . . . . . . . 5279 1 166 . 1 1 31 31 GLU H H 1 10.937 . . . . . . . . . . . 5279 1 167 . 1 1 32 32 GLY HA2 H 1 4.506 . . . . . . . . . . . 5279 1 168 . 1 1 32 32 GLY HA3 H 1 4.776 . . . . . . . . . . . 5279 1 169 . 1 1 32 32 GLY H H 1 9.758 . . . . . . . . . . . 5279 1 170 . 1 1 33 33 THR HA H 1 4.772 . . . . . . . . . . . 5279 1 171 . 1 1 33 33 THR HB H 1 4.464 . . . . . . . . . . . 5279 1 172 . 1 1 33 33 THR H H 1 9.227 . . . . . . . . . . . 5279 1 173 . 1 1 33 33 THR HG21 H 1 1.408 . . . . . . . . . . . 5279 1 174 . 1 1 33 33 THR HG22 H 1 1.408 . . . . . . . . . . . 5279 1 175 . 1 1 33 33 THR HG23 H 1 1.408 . . . . . . . . . . . 5279 1 176 . 1 1 34 34 PRO HA H 1 8.511 . . . . . . . . . . . 5279 1 177 . 1 1 34 34 PRO HB2 H 1 4.837 . . . . . . . . . . . 5279 1 178 . 1 1 34 34 PRO HB3 H 1 4.798 . . . . . . . . . . . 5279 1 179 . 1 1 34 34 PRO HD2 H 1 0.255 . . . . . . . . . . . 5279 1 180 . 1 1 34 34 PRO HD3 H 1 0.864 . . . . . . . . . . . 5279 1 181 . 1 1 34 34 PRO HG2 H 1 3.473 . . . . . . . . . . . 5279 1 182 . 1 1 34 34 PRO HG3 H 1 3.46 . . . . . . . . . . . 5279 1 183 . 1 1 35 35 ALA HA H 1 4.277 . . . . . . . . . . . 5279 1 184 . 1 1 35 35 ALA H H 1 11.585 . . . . . . . . . . . 5279 1 185 . 1 1 35 35 ALA HB1 H 1 1.87 . . . . . . . . . . . 5279 1 186 . 1 1 35 35 ALA HB2 H 1 1.87 . . . . . . . . . . . 5279 1 187 . 1 1 35 35 ALA HB3 H 1 1.87 . . . . . . . . . . . 5279 1 188 . 1 1 36 36 LYS HA H 1 0.318 . . . . . . . . . . . 5279 1 189 . 1 1 36 36 LYS HB2 H 1 -0.173 . . . . . . . . . . . 5279 1 190 . 1 1 36 36 LYS HB3 H 1 0.668 . . . . . . . . . . . 5279 1 191 . 1 1 36 36 LYS HD2 H 1 0.881 . . . . . . . . . . . 5279 1 192 . 1 1 36 36 LYS HD3 H 1 0.567 . . . . . . . . . . . 5279 1 193 . 1 1 36 36 LYS HE2 H 1 2.363 . . . . . . . . . . . 5279 1 194 . 1 1 36 36 LYS HE3 H 1 2.294 . . . . . . . . . . . 5279 1 195 . 1 1 36 36 LYS HG2 H 1 0.778 . . . . . . . . . . . 5279 1 196 . 1 1 36 36 LYS HG3 H 1 0.862 . . . . . . . . . . . 5279 1 197 . 1 1 36 36 LYS H H 1 7.59 . . . . . . . . . . . 5279 1 198 . 1 1 37 37 ILE HA H 1 3.137 . . . . . . . . . . . 5279 1 199 . 1 1 37 37 ILE HB H 1 -2.442 . . . . . . . . . . . 5279 1 200 . 1 1 37 37 ILE HG12 H 1 0.99 . . . . . . . . . . . 5279 1 201 . 1 1 37 37 ILE HG13 H 1 0.9 . . . . . . . . . . . 5279 1 202 . 1 1 37 37 ILE H H 1 1.947 . . . . . . . . . . . 5279 1 203 . 1 1 37 37 ILE HD11 H 1 -0.206 . . . . . . . . . . . 5279 1 204 . 1 1 37 37 ILE HD12 H 1 -0.206 . . . . . . . . . . . 5279 1 205 . 1 1 37 37 ILE HD13 H 1 -0.206 . . . . . . . . . . . 5279 1 206 . 1 1 37 37 ILE HG21 H 1 -0.758 . . . . . . . . . . . 5279 1 207 . 1 1 37 37 ILE HG22 H 1 -0.758 . . . . . . . . . . . 5279 1 208 . 1 1 37 37 ILE HG23 H 1 -0.758 . . . . . . . . . . . 5279 1 209 . 1 1 38 38 ALA HA H 1 3.1 . . . . . . . . . . . 5279 1 210 . 1 1 38 38 ALA H H 1 7.71 . . . . . . . . . . . 5279 1 211 . 1 1 38 38 ALA HB1 H 1 0.713 . . . . . . . . . . . 5279 1 212 . 1 1 38 38 ALA HB2 H 1 0.713 . . . . . . . . . . . 5279 1 213 . 1 1 38 38 ALA HB3 H 1 0.713 . . . . . . . . . . . 5279 1 214 . 1 1 39 39 ILE HA H 1 2.774 . . . . . . . . . . . 5279 1 215 . 1 1 39 39 ILE HB H 1 0.439 . . . . . . . . . . . 5279 1 216 . 1 1 39 39 ILE HG12 H 1 -0.495 . . . . . . . . . . . 5279 1 217 . 1 1 39 39 ILE HG13 H 1 -0.739 . . . . . . . . . . . 5279 1 218 . 1 1 39 39 ILE H H 1 7.015 . . . . . . . . . . . 5279 1 219 . 1 1 39 39 ILE HD11 H 1 -1.934 . . . . . . . . . . . 5279 1 220 . 1 1 39 39 ILE HD12 H 1 -1.934 . . . . . . . . . . . 5279 1 221 . 1 1 39 39 ILE HD13 H 1 -1.934 . . . . . . . . . . . 5279 1 222 . 1 1 39 39 ILE HG21 H 1 -1.629 . . . . . . . . . . . 5279 1 223 . 1 1 39 39 ILE HG22 H 1 -1.629 . . . . . . . . . . . 5279 1 224 . 1 1 39 39 ILE HG23 H 1 -1.629 . . . . . . . . . . . 5279 1 225 . 1 1 40 40 ASP HA H 1 3.355 . . . . . . . . . . . 5279 1 226 . 1 1 40 40 ASP HB2 H 1 2.343 . . . . . . . . . . . 5279 1 227 . 1 1 40 40 ASP HB3 H 1 2.151 . . . . . . . . . . . 5279 1 228 . 1 1 40 40 ASP H H 1 6.706 . . . . . . . . . . . 5279 1 229 . 1 1 41 41 LYS HA H 1 1.443 . . . . . . . . . . . 5279 1 230 . 1 1 41 41 LYS H H 1 7.394 . . . . . . . . . . . 5279 1 231 . 1 1 41 41 LYS HB2 H 1 1.203 . . . . . . . . . . . 5279 1 232 . 1 1 41 41 LYS HG2 H 1 -0.314 . . . . . . . . . . . 5279 1 233 . 1 1 42 42 LYS HA H 1 6.191 . . . . . . . . . . . 5279 1 234 . 1 1 42 42 LYS HD2 H 1 3.438 . . . . . . . . . . . 5279 1 235 . 1 1 42 42 LYS H H 1 8.012 . . . . . . . . . . . 5279 1 236 . 1 1 42 42 LYS HB2 H 1 2.495 . . . . . . . . . . . 5279 1 237 . 1 1 42 42 LYS HG2 H 1 2.239 . . . . . . . . . . . 5279 1 238 . 1 1 43 43 SER HA H 1 4.649 . . . . . . . . . . . 5279 1 239 . 1 1 43 43 SER HB2 H 1 3.694 . . . . . . . . . . . 5279 1 240 . 1 1 43 43 SER HB3 H 1 3.371 . . . . . . . . . . . 5279 1 241 . 1 1 43 43 SER H H 1 8.643 . . . . . . . . . . . 5279 1 242 . 1 1 44 44 ALA HA H 1 2.345 . . . . . . . . . . . 5279 1 243 . 1 1 44 44 ALA H H 1 8.837 . . . . . . . . . . . 5279 1 244 . 1 1 44 44 ALA HB1 H 1 -2.291 . . . . . . . . . . . 5279 1 245 . 1 1 44 44 ALA HB2 H 1 -2.291 . . . . . . . . . . . 5279 1 246 . 1 1 44 44 ALA HB3 H 1 -2.291 . . . . . . . . . . . 5279 1 247 . 1 1 45 45 HIS HA H 1 8.49 . . . . . . . . . . . 5279 1 248 . 1 1 45 45 HIS HB2 H 1 16.223 . . . . . . . . . . . 5279 1 249 . 1 1 45 45 HIS HB3 H 1 18.601 . . . . . . . . . . . 5279 1 250 . 1 1 45 45 HIS H H 1 11.522 . . . . . . . . . . . 5279 1 251 . 1 1 46 46 LYS HA H 1 5.279 . . . . . . . . . . . 5279 1 252 . 1 1 46 46 LYS HB2 H 1 2.949 . . . . . . . . . . . 5279 1 253 . 1 1 46 46 LYS HB3 H 1 2.764 . . . . . . . . . . . 5279 1 254 . 1 1 46 46 LYS HD2 H 1 3.811 . . . . . . . . . . . 5279 1 255 . 1 1 46 46 LYS HG2 H 1 2.502 . . . . . . . . . . . 5279 1 256 . 1 1 46 46 LYS HG3 H 1 2.37 . . . . . . . . . . . 5279 1 257 . 1 1 46 46 LYS H H 1 8.884 . . . . . . . . . . . 5279 1 258 . 1 1 47 47 ASP HA H 1 3.885 . . . . . . . . . . . 5279 1 259 . 1 1 47 47 ASP HB2 H 1 2.414 . . . . . . . . . . . 5279 1 260 . 1 1 47 47 ASP HB3 H 1 2.367 . . . . . . . . . . . 5279 1 261 . 1 1 47 47 ASP H H 1 8.407 . . . . . . . . . . . 5279 1 262 . 1 1 48 48 ALA HA H 1 2.282 . . . . . . . . . . . 5279 1 263 . 1 1 48 48 ALA H H 1 7.783 . . . . . . . . . . . 5279 1 264 . 1 1 48 48 ALA HB1 H 1 -0.596 . . . . . . . . . . . 5279 1 265 . 1 1 48 48 ALA HB2 H 1 -0.596 . . . . . . . . . . . 5279 1 266 . 1 1 48 48 ALA HB3 H 1 -0.596 . . . . . . . . . . . 5279 1 267 . 1 1 49 49 CYS HB2 H 1 3.133 . . . . . . . . . . . 5279 1 268 . 1 1 49 49 CYS HB3 H 1 3.871 . . . . . . . . . . . 5279 1 269 . 1 1 49 49 CYS H H 1 7.716 . . . . . . . . . . . 5279 1 270 . 1 1 50 50 LYS HA H 1 5.273 . . . . . . . . . . . 5279 1 271 . 1 1 50 50 LYS HB2 H 1 2.082 . . . . . . . . . . . 5279 1 272 . 1 1 50 50 LYS HB3 H 1 2.702 . . . . . . . . . . . 5279 1 273 . 1 1 50 50 LYS HD2 H 1 1.944 . . . . . . . . . . . 5279 1 274 . 1 1 50 50 LYS HE2 H 1 3 . . . . . . . . . . . 5279 1 275 . 1 1 50 50 LYS HE3 H 1 5.118 . . . . . . . . . . . 5279 1 276 . 1 1 50 50 LYS HG2 H 1 2.334 . . . . . . . . . . . 5279 1 277 . 1 1 50 50 LYS HG3 H 1 1.506 . . . . . . . . . . . 5279 1 278 . 1 1 50 50 LYS H H 1 7.2 . . . . . . . . . . . 5279 1 279 . 1 1 50 50 LYS HD3 H 1 1.939 . . . . . . . . . . . 5279 1 280 . 1 1 51 51 THR HA H 1 4.043 . . . . . . . . . . . 5279 1 281 . 1 1 51 51 THR HB H 1 0.81 . . . . . . . . . . . 5279 1 282 . 1 1 51 51 THR H H 1 8.751 . . . . . . . . . . . 5279 1 283 . 1 1 51 51 THR HG21 H 1 1.183 . . . . . . . . . . . 5279 1 284 . 1 1 51 51 THR HG22 H 1 1.183 . . . . . . . . . . . 5279 1 285 . 1 1 51 51 THR HG23 H 1 1.183 . . . . . . . . . . . 5279 1 286 . 1 1 52 52 CYS HA H 1 3.82 . . . . . . . . . . . 5279 1 287 . 1 1 52 52 CYS HB2 H 1 1.214 . . . . . . . . . . . 5279 1 288 . 1 1 52 52 CYS HB3 H 1 -0.489 . . . . . . . . . . . 5279 1 289 . 1 1 52 52 CYS H H 1 7.306 . . . . . . . . . . . 5279 1 290 . 1 1 53 53 HIS HB2 H 1 18.129 . . . . . . . . . . . 5279 1 291 . 1 1 53 53 HIS HB3 H 1 15.547 . . . . . . . . . . . 5279 1 292 . 1 1 53 53 HIS H H 1 8.896 . . . . . . . . . . . 5279 1 293 . 1 1 54 54 LYS HA H 1 4.926 . . . . . . . . . . . 5279 1 294 . 1 1 54 54 LYS HB2 H 1 2.445 . . . . . . . . . . . 5279 1 295 . 1 1 54 54 LYS HB3 H 1 2.372 . . . . . . . . . . . 5279 1 296 . 1 1 54 54 LYS HD2 H 1 2.191 . . . . . . . . . . . 5279 1 297 . 1 1 54 54 LYS HD3 H 1 2.009 . . . . . . . . . . . 5279 1 298 . 1 1 54 54 LYS HG2 H 1 2.106 . . . . . . . . . . . 5279 1 299 . 1 1 54 54 LYS HG3 H 1 2.077 . . . . . . . . . . . 5279 1 300 . 1 1 54 54 LYS H H 1 8.813 . . . . . . . . . . . 5279 1 301 . 1 1 55 55 SER HA H 1 4.857 . . . . . . . . . . . 5279 1 302 . 1 1 55 55 SER HB2 H 1 3.831 . . . . . . . . . . . 5279 1 303 . 1 1 55 55 SER HB3 H 1 4.064 . . . . . . . . . . . 5279 1 304 . 1 1 55 55 SER H H 1 8.101 . . . . . . . . . . . 5279 1 305 . 1 1 56 56 ASN HA H 1 5.028 . . . . . . . . . . . 5279 1 306 . 1 1 56 56 ASN HD21 H 1 7.482 . . . . . . . . . . . 5279 1 307 . 1 1 56 56 ASN HD22 H 1 6.192 . . . . . . . . . . . 5279 1 308 . 1 1 56 56 ASN H H 1 8.077 . . . . . . . . . . . 5279 1 309 . 1 1 56 56 ASN HB2 H 1 2.927 . . . . . . . . . . . 5279 1 310 . 1 1 57 57 ASN HA H 1 4.739 . . . . . . . . . . . 5279 1 311 . 1 1 57 57 ASN HB2 H 1 2.515 . . . . . . . . . . . 5279 1 312 . 1 1 57 57 ASN HB3 H 1 2.312 . . . . . . . . . . . 5279 1 313 . 1 1 57 57 ASN HD21 H 1 7.242 . . . . . . . . . . . 5279 1 314 . 1 1 57 57 ASN HD22 H 1 6.662 . . . . . . . . . . . 5279 1 315 . 1 1 57 57 ASN H H 1 8.557 . . . . . . . . . . . 5279 1 316 . 1 1 58 58 GLY HA2 H 1 5.054 . . . . . . . . . . . 5279 1 317 . 1 1 58 58 GLY H H 1 9.349 . . . . . . . . . . . 5279 1 318 . 1 1 59 59 PRO HA H 1 4.559 . . . . . . . . . . . 5279 1 319 . 1 1 59 59 PRO HB2 H 1 1.371 . . . . . . . . . . . 5279 1 320 . 1 1 59 59 PRO HB3 H 1 1.227 . . . . . . . . . . . 5279 1 321 . 1 1 59 59 PRO HD2 H 1 -0.705 . . . . . . . . . . . 5279 1 322 . 1 1 60 60 THR HA H 1 4.66 . . . . . . . . . . . 5279 1 323 . 1 1 60 60 THR HB H 1 0.087 . . . . . . . . . . . 5279 1 324 . 1 1 60 60 THR H H 1 9.115 . . . . . . . . . . . 5279 1 325 . 1 1 61 61 LYS HA H 1 3.963 . . . . . . . . . . . 5279 1 326 . 1 1 61 61 LYS HB2 H 1 1.537 . . . . . . . . . . . 5279 1 327 . 1 1 61 61 LYS HB3 H 1 1.363 . . . . . . . . . . . 5279 1 328 . 1 1 61 61 LYS H H 1 7.72 . . . . . . . . . . . 5279 1 329 . 1 1 61 61 LYS HD2 H 1 2.862 . . . . . . . . . . . 5279 1 330 . 1 1 61 61 LYS HG2 H 1 1.245 . . . . . . . . . . . 5279 1 331 . 1 1 62 62 CYS HA H 1 1.66 . . . . . . . . . . . 5279 1 332 . 1 1 62 62 CYS HB2 H 1 0.513 . . . . . . . . . . . 5279 1 333 . 1 1 62 62 CYS HB3 H 1 -0.309 . . . . . . . . . . . 5279 1 334 . 1 1 62 62 CYS H H 1 7.083 . . . . . . . . . . . 5279 1 335 . 1 1 63 63 GLY HA2 H 1 5.613 . . . . . . . . . . . 5279 1 336 . 1 1 63 63 GLY HA3 H 1 3.966 . . . . . . . . . . . 5279 1 337 . 1 1 63 63 GLY H H 1 8.663 . . . . . . . . . . . 5279 1 338 . 1 1 64 64 GLY HA2 H 1 3.78 . . . . . . . . . . . 5279 1 339 . 1 1 64 64 GLY HA3 H 1 3.087 . . . . . . . . . . . 5279 1 340 . 1 1 64 64 GLY H H 1 7.473 . . . . . . . . . . . 5279 1 341 . 1 1 65 65 CYS HA H 1 5.104 . . . . . . . . . . . 5279 1 342 . 1 1 65 65 CYS HB2 H 1 1.234 . . . . . . . . . . . 5279 1 343 . 1 1 65 65 CYS HB3 H 1 2.557 . . . . . . . . . . . 5279 1 344 . 1 1 65 65 CYS H H 1 6.589 . . . . . . . . . . . 5279 1 345 . 1 1 66 66 HIS HA H 1 10.33 . . . . . . . . . . . 5279 1 346 . 1 1 66 66 HIS HB2 H 1 9.705 . . . . . . . . . . . 5279 1 347 . 1 1 66 66 HIS HB3 H 1 12.385 . . . . . . . . . . . 5279 1 348 . 1 1 67 67 ILE HA H 1 5.559 . . . . . . . . . . . 5279 1 349 . 1 1 67 67 ILE HB H 1 0.17 . . . . . . . . . . . 5279 1 350 . 1 1 67 67 ILE HG12 H 1 2.309 . . . . . . . . . . . 5279 1 351 . 1 1 67 67 ILE HG13 H 1 2.435 . . . . . . . . . . . 5279 1 352 . 1 1 67 67 ILE H H 1 10.811 . . . . . . . . . . . 5279 1 353 . 1 1 67 67 ILE HD11 H 1 1.27 . . . . . . . . . . . 5279 1 354 . 1 1 67 67 ILE HD12 H 1 1.27 . . . . . . . . . . . 5279 1 355 . 1 1 67 67 ILE HD13 H 1 1.27 . . . . . . . . . . . 5279 1 356 . 1 1 67 67 ILE HG21 H 1 1.616 . . . . . . . . . . . 5279 1 357 . 1 1 67 67 ILE HG22 H 1 1.616 . . . . . . . . . . . 5279 1 358 . 1 1 67 67 ILE HG23 H 1 1.616 . . . . . . . . . . . 5279 1 359 . 1 1 68 68 LYS HA H 1 5.157 . . . . . . . . . . . 5279 1 360 . 1 1 68 68 LYS HB2 H 1 2.575 . . . . . . . . . . . 5279 1 361 . 1 1 68 68 LYS HB3 H 1 2.515 . . . . . . . . . . . 5279 1 362 . 1 1 68 68 LYS HG2 H 1 2.321 . . . . . . . . . . . 5279 1 363 . 1 1 68 68 LYS H H 1 9.136 . . . . . . . . . . . 5279 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5279 2 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 . 2 2 1 1 HEC HHC H 1 0.108 . . . . . . . . . . . 5279 2 2 . 2 2 1 1 HEC HAD1 H 1 1.124 . . . . . . . . . . . 5279 2 3 . 2 2 1 1 HEC HAD2 H 1 1.828 . . . . . . . . . . . 5279 2 4 . 2 2 1 1 HEC HAA1 H 1 12.613 . . . . . . . . . . . 5279 2 5 . 2 2 1 1 HEC HAA2 H 1 6.903 . . . . . . . . . . . 5279 2 6 . 2 2 1 1 HEC HBD1 H 1 0.062 . . . . . . . . . . . 5279 2 7 . 2 2 1 1 HEC HBD2 H 1 0.102 . . . . . . . . . . . 5279 2 8 . 2 2 1 1 HEC HBA1 H 1 1.035 . . . . . . . . . . . 5279 2 9 . 2 2 1 1 HEC HBA2 H 1 0.313 . . . . . . . . . . . 5279 2 10 . 2 2 1 1 HEC HHA H 1 1.162 . . . . . . . . . . . 5279 2 11 . 2 2 1 1 HEC HHD H 1 4.703 . . . . . . . . . . . 5279 2 12 . 2 2 1 1 HEC HAB H 1 -1.782 . . . . . . . . . . . 5279 2 13 . 2 2 1 1 HEC HAC H 1 -2.317 . . . . . . . . . . . 5279 2 14 . 2 2 1 1 HEC HMB1 H 1 8.629 . . . . . . . . . . . 5279 2 15 . 2 2 1 1 HEC HMB2 H 1 8.629 . . . . . . . . . . . 5279 2 16 . 2 2 1 1 HEC HMB3 H 1 8.629 . . . . . . . . . . . 5279 2 17 . 2 2 1 1 HEC HMC1 H 1 18.309 . . . . . . . . . . . 5279 2 18 . 2 2 1 1 HEC HMC2 H 1 18.309 . . . . . . . . . . . 5279 2 19 . 2 2 1 1 HEC HMC3 H 1 18.309 . . . . . . . . . . . 5279 2 20 . 2 2 1 1 HEC HMD1 H 1 9.079 . . . . . . . . . . . 5279 2 21 . 2 2 1 1 HEC HMD2 H 1 9.079 . . . . . . . . . . . 5279 2 22 . 2 2 1 1 HEC HMD3 H 1 9.079 . . . . . . . . . . . 5279 2 23 . 2 2 1 1 HEC HMA1 H 1 24.913 . . . . . . . . . . . 5279 2 24 . 2 2 1 1 HEC HMA2 H 1 24.913 . . . . . . . . . . . 5279 2 25 . 2 2 1 1 HEC HMA3 H 1 24.913 . . . . . . . . . . . 5279 2 26 . 2 2 1 1 HEC HBB1 H 1 -0.707 . . . . . . . . . . . 5279 2 27 . 2 2 1 1 HEC HBB2 H 1 -0.707 . . . . . . . . . . . 5279 2 28 . 2 2 1 1 HEC HBB3 H 1 -0.707 . . . . . . . . . . . 5279 2 29 . 2 2 1 1 HEC HBC1 H 1 -1.855 . . . . . . . . . . . 5279 2 30 . 2 2 1 1 HEC HBC2 H 1 -1.855 . . . . . . . . . . . 5279 2 31 . 2 2 1 1 HEC HBC3 H 1 -1.855 . . . . . . . . . . . 5279 2 stop_ save_ save_chemical_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5279 3 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 . 3 2 1 1 HEC HHC H 1 -1.402 . . . . . . . . . . . 5279 3 2 . 3 2 1 1 HEC HAD1 H 1 17.774 . . . . . . . . . . . 5279 3 3 . 3 2 1 1 HEC HAA1 H 1 4.686 . . . . . . . . . . . 5279 3 4 . 3 2 1 1 HEC HAA2 H 1 3.105 . . . . . . . . . . . 5279 3 5 . 3 2 1 1 HEC HHD H 1 10.259 . . . . . . . . . . . 5279 3 6 . 3 2 1 1 HEC HBD2 H 1 -1.075 . . . . . . . . . . . 5279 3 7 . 3 2 1 1 HEC HBA1 H 1 -1.195 . . . . . . . . . . . 5279 3 8 . 3 2 1 1 HEC HBA2 H 1 -1.318 . . . . . . . . . . . 5279 3 9 . 3 2 1 1 HEC HAB H 1 -1.721 . . . . . . . . . . . 5279 3 10 . 3 2 1 1 HEC HAC H 1 -0.778 . . . . . . . . . . . 5279 3 11 . 3 2 1 1 HEC HMB1 H 1 14.63 . . . . . . . . . . . 5279 3 12 . 3 2 1 1 HEC HMB2 H 1 14.63 . . . . . . . . . . . 5279 3 13 . 3 2 1 1 HEC HMB3 H 1 14.63 . . . . . . . . . . . 5279 3 14 . 3 2 1 1 HEC HMC1 H 1 14.375 . . . . . . . . . . . 5279 3 15 . 3 2 1 1 HEC HMC2 H 1 14.375 . . . . . . . . . . . 5279 3 16 . 3 2 1 1 HEC HMC3 H 1 14.375 . . . . . . . . . . . 5279 3 17 . 3 2 1 1 HEC HMD1 H 1 18.124 . . . . . . . . . . . 5279 3 18 . 3 2 1 1 HEC HMD2 H 1 18.124 . . . . . . . . . . . 5279 3 19 . 3 2 1 1 HEC HMD3 H 1 18.124 . . . . . . . . . . . 5279 3 20 . 3 2 1 1 HEC HMA1 H 1 -0.841 . . . . . . . . . . . 5279 3 21 . 3 2 1 1 HEC HMA2 H 1 -0.841 . . . . . . . . . . . 5279 3 22 . 3 2 1 1 HEC HMA3 H 1 -0.841 . . . . . . . . . . . 5279 3 23 . 3 2 1 1 HEC HBB1 H 1 -1.37 . . . . . . . . . . . 5279 3 24 . 3 2 1 1 HEC HBB2 H 1 -1.37 . . . . . . . . . . . 5279 3 25 . 3 2 1 1 HEC HBB3 H 1 -1.37 . . . . . . . . . . . 5279 3 26 . 3 2 1 1 HEC HBC1 H 1 -0.789 . . . . . . . . . . . 5279 3 27 . 3 2 1 1 HEC HBC2 H 1 -0.789 . . . . . . . . . . . 5279 3 28 . 3 2 1 1 HEC HBC3 H 1 -0.789 . . . . . . . . . . . 5279 3 stop_ save_ save_chemical_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_4 _Assigned_chem_shift_list.Entry_ID 5279 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 5279 4 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 . 4 2 1 1 HEC HHC H 1 2.048 . . . . . . . . . . . 5279 4 2 . 4 2 1 1 HEC HAD1 H 1 4.453 . . . . . . . . . . . 5279 4 3 . 4 2 1 1 HEC HAD2 H 1 6.075 . . . . . . . . . . . 5279 4 4 . 4 2 1 1 HEC HAA1 H 1 1.506 . . . . . . . . . . . 5279 4 5 . 4 2 1 1 HEC HAA2 H 1 3.276 . . . . . . . . . . . 5279 4 6 . 4 2 1 1 HEC HBD1 H 1 0.141 . . . . . . . . . . . 5279 4 7 . 4 2 1 1 HEC HBD2 H 1 1.156 . . . . . . . . . . . 5279 4 8 . 4 2 1 1 HEC HBA1 H 1 0.722 . . . . . . . . . . . 5279 4 9 . 4 2 1 1 HEC HBA2 H 1 1.144 . . . . . . . . . . . 5279 4 10 . 4 2 1 1 HEC HHA H 1 1.158 . . . . . . . . . . . 5279 4 11 . 4 2 1 1 HEC HHD H 1 1.793 . . . . . . . . . . . 5279 4 12 . 4 2 1 1 HEC HAB H 1 0.715 . . . . . . . . . . . 5279 4 13 . 4 2 1 1 HEC HAC H 1 0.556 . . . . . . . . . . . 5279 4 14 . 4 2 1 1 HEC HMB1 H 1 15.306 . . . . . . . . . . . 5279 4 15 . 4 2 1 1 HEC HMB2 H 1 15.306 . . . . . . . . . . . 5279 4 16 . 4 2 1 1 HEC HMB3 H 1 15.306 . . . . . . . . . . . 5279 4 17 . 4 2 1 1 HEC HMC1 H 1 9.269 . . . . . . . . . . . 5279 4 18 . 4 2 1 1 HEC HMC2 H 1 9.269 . . . . . . . . . . . 5279 4 19 . 4 2 1 1 HEC HMC3 H 1 9.269 . . . . . . . . . . . 5279 4 20 . 4 2 1 1 HEC HMD1 H 1 19.556 . . . . . . . . . . . 5279 4 21 . 4 2 1 1 HEC HMD2 H 1 19.556 . . . . . . . . . . . 5279 4 22 . 4 2 1 1 HEC HMD3 H 1 19.556 . . . . . . . . . . . 5279 4 23 . 4 2 1 1 HEC HMA1 H 1 12.711 . . . . . . . . . . . 5279 4 24 . 4 2 1 1 HEC HMA2 H 1 12.711 . . . . . . . . . . . 5279 4 25 . 4 2 1 1 HEC HMA3 H 1 12.711 . . . . . . . . . . . 5279 4 26 . 4 2 1 1 HEC HBB1 H 1 2.034 . . . . . . . . . . . 5279 4 27 . 4 2 1 1 HEC HBB2 H 1 2.034 . . . . . . . . . . . 5279 4 28 . 4 2 1 1 HEC HBB3 H 1 2.034 . . . . . . . . . . . 5279 4 stop_ save_