data_27556 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27556 _Entry.Title ; NMR chemical shifts of horse heart cytochrome c bound to 1:1 (molar) TOCL/DOPC vesicles. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-24 _Entry.Accession_date 2018-07-24 _Entry.Last_release_date 2018-07-24 _Entry.Original_release_date 2018-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Solid-state NMR chemical shifts of horse heart cytochrome c bound to 50 mol% TOCL and 50 mol% DOPC unilamellar vesicles.' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mingyue Li . . . . 27556 2 Abhishek Mandal . . . . 27556 3 Vladimir Tyurin . . . . 27556 4 Maria DeLucia . . . . 27556 5 Jinwoo Ahn . . . . 27556 6 Valerian Kagan . . . . 27556 7 Patrick 'van der Wel' . C.A. . . 27556 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27556 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 27556 '15N chemical shifts' 50 27556 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-30 2018-07-24 update BMRB 'update entry citation' 27556 1 . . 2019-03-07 2018-07-24 original author 'original release' 27556 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27556 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2019.02.007 _Citation.PubMed_ID 30879887 _Citation.Full_citation . _Citation.Title ; Surface-Binding to Cardiolipin Nanodomains Triggers Cytochrome c Pro-apoptotic Peroxidase Activity via Localized Dynamics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 27 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 806 _Citation.Page_last 815 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mingyue Li . . . . 27556 1 2 Abhishek Mandal . . . . 27556 1 3 Vladimir Tyurin . . . . 27556 1 4 Maria DeLucia . . . . 27556 1 5 Jinwoo Ahn . . . . 27556 1 6 Valerian Kagan . . . . 27556 1 7 Patrick 'van der Wel' . C.A. . . 27556 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27556 _Assembly.ID 1 _Assembly.Name 'horse heart cytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 protein 1 $horse_heart_cytochrome_c A . yes PA no no . . . 27556 1 2 ligand 2 $entity_HEM A . no native no no . . . 27556 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_horse_heart_cytochrome_c _Entity.Sf_category entity _Entity.Sf_framecode horse_heart_cytochrome_c _Entity.Entry_ID 27556 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name horse_heart_cytochrome_c _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 ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 1 yes UNP P00004 . CYC_HORSE . . . . . . . . . . . . . . 27556 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID apoptosis 27556 1 'electron transport' 27556 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 . GLY . 27556 1 2 . ASP . 27556 1 3 . VAL . 27556 1 4 . GLU . 27556 1 5 . LYS . 27556 1 6 . GLY . 27556 1 7 . LYS . 27556 1 8 . LYS . 27556 1 9 . ILE . 27556 1 10 . PHE . 27556 1 11 . VAL . 27556 1 12 . GLN . 27556 1 13 . LYS . 27556 1 14 . CYS . 27556 1 15 . ALA . 27556 1 16 . GLN . 27556 1 17 . CYS . 27556 1 18 . HIS . 27556 1 19 . THR . 27556 1 20 . VAL . 27556 1 21 . GLU . 27556 1 22 . LYS . 27556 1 23 . GLY . 27556 1 24 . GLY . 27556 1 25 . LYS . 27556 1 26 . HIS . 27556 1 27 . LYS . 27556 1 28 . THR . 27556 1 29 . GLY . 27556 1 30 . PRO . 27556 1 31 . ASN . 27556 1 32 . LEU . 27556 1 33 . HIS . 27556 1 34 . GLY . 27556 1 35 . LEU . 27556 1 36 . PHE . 27556 1 37 . GLY . 27556 1 38 . ARG . 27556 1 39 . LYS . 27556 1 40 . THR . 27556 1 41 . GLY . 27556 1 42 . GLN . 27556 1 43 . ALA . 27556 1 44 . PRO . 27556 1 45 . GLY . 27556 1 46 . PHE . 27556 1 47 . THR . 27556 1 48 . TYR . 27556 1 49 . THR . 27556 1 50 . ASP . 27556 1 51 . ALA . 27556 1 52 . ASN . 27556 1 53 . LYS . 27556 1 54 . ASN . 27556 1 55 . LYS . 27556 1 56 . GLY . 27556 1 57 . ILE . 27556 1 58 . THR . 27556 1 59 . TRP . 27556 1 60 . LYS . 27556 1 61 . GLU . 27556 1 62 . GLU . 27556 1 63 . THR . 27556 1 64 . LEU . 27556 1 65 . MET . 27556 1 66 . GLU . 27556 1 67 . TYR . 27556 1 68 . LEU . 27556 1 69 . GLU . 27556 1 70 . ASN . 27556 1 71 . PRO . 27556 1 72 . LYS . 27556 1 73 . LYS . 27556 1 74 . TYR . 27556 1 75 . ILE . 27556 1 76 . PRO . 27556 1 77 . GLY . 27556 1 78 . THR . 27556 1 79 . LYS . 27556 1 80 . MET . 27556 1 81 . ILE . 27556 1 82 . PHE . 27556 1 83 . ALA . 27556 1 84 . GLY . 27556 1 85 . ILE . 27556 1 86 . LYS . 27556 1 87 . LYS . 27556 1 88 . LYS . 27556 1 89 . THR . 27556 1 90 . GLU . 27556 1 91 . ARG . 27556 1 92 . GLU . 27556 1 93 . ASP . 27556 1 94 . LEU . 27556 1 95 . ILE . 27556 1 96 . ALA . 27556 1 97 . TYR . 27556 1 98 . LEU . 27556 1 99 . LYS . 27556 1 100 . LYS . 27556 1 101 . ALA . 27556 1 102 . THR . 27556 1 103 . ASN . 27556 1 104 . GLU . 27556 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27556 1 . ASP 2 2 27556 1 . VAL 3 3 27556 1 . GLU 4 4 27556 1 . LYS 5 5 27556 1 . GLY 6 6 27556 1 . LYS 7 7 27556 1 . LYS 8 8 27556 1 . ILE 9 9 27556 1 . PHE 10 10 27556 1 . VAL 11 11 27556 1 . GLN 12 12 27556 1 . LYS 13 13 27556 1 . CYS 14 14 27556 1 . ALA 15 15 27556 1 . GLN 16 16 27556 1 . CYS 17 17 27556 1 . HIS 18 18 27556 1 . THR 19 19 27556 1 . VAL 20 20 27556 1 . GLU 21 21 27556 1 . LYS 22 22 27556 1 . GLY 23 23 27556 1 . GLY 24 24 27556 1 . LYS 25 25 27556 1 . HIS 26 26 27556 1 . LYS 27 27 27556 1 . THR 28 28 27556 1 . GLY 29 29 27556 1 . PRO 30 30 27556 1 . ASN 31 31 27556 1 . LEU 32 32 27556 1 . HIS 33 33 27556 1 . GLY 34 34 27556 1 . LEU 35 35 27556 1 . PHE 36 36 27556 1 . GLY 37 37 27556 1 . ARG 38 38 27556 1 . LYS 39 39 27556 1 . THR 40 40 27556 1 . GLY 41 41 27556 1 . GLN 42 42 27556 1 . ALA 43 43 27556 1 . PRO 44 44 27556 1 . GLY 45 45 27556 1 . PHE 46 46 27556 1 . THR 47 47 27556 1 . TYR 48 48 27556 1 . THR 49 49 27556 1 . ASP 50 50 27556 1 . ALA 51 51 27556 1 . ASN 52 52 27556 1 . LYS 53 53 27556 1 . ASN 54 54 27556 1 . LYS 55 55 27556 1 . GLY 56 56 27556 1 . ILE 57 57 27556 1 . THR 58 58 27556 1 . TRP 59 59 27556 1 . LYS 60 60 27556 1 . GLU 61 61 27556 1 . GLU 62 62 27556 1 . THR 63 63 27556 1 . LEU 64 64 27556 1 . MET 65 65 27556 1 . GLU 66 66 27556 1 . TYR 67 67 27556 1 . LEU 68 68 27556 1 . GLU 69 69 27556 1 . ASN 70 70 27556 1 . PRO 71 71 27556 1 . LYS 72 72 27556 1 . LYS 73 73 27556 1 . TYR 74 74 27556 1 . ILE 75 75 27556 1 . PRO 76 76 27556 1 . GLY 77 77 27556 1 . THR 78 78 27556 1 . LYS 79 79 27556 1 . MET 80 80 27556 1 . ILE 81 81 27556 1 . PHE 82 82 27556 1 . ALA 83 83 27556 1 . GLY 84 84 27556 1 . ILE 85 85 27556 1 . LYS 86 86 27556 1 . LYS 87 87 27556 1 . LYS 88 88 27556 1 . THR 89 89 27556 1 . GLU 90 90 27556 1 . ARG 91 91 27556 1 . GLU 92 92 27556 1 . ASP 93 93 27556 1 . LEU 94 94 27556 1 . ILE 95 95 27556 1 . ALA 96 96 27556 1 . TYR 97 97 27556 1 . LEU 98 98 27556 1 . LYS 99 99 27556 1 . LYS 100 100 27556 1 . ALA 101 101 27556 1 . THR 102 102 27556 1 . ASN 103 103 27556 1 . GLU 104 104 27556 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 27556 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27556 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 27556 2 HEM 'Three letter code' 27556 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 27556 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 27556 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $horse_heart_cytochrome_c . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 27556 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 27556 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $horse_heart_cytochrome_c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETDuet . . . 27556 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 27556 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2016-01-20 _Chem_comp.Modified_date 2016-01-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 27556 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 27556 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 27556 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 27556 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27556 HEM ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 27556 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 27556 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 27556 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 27556 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 27556 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 27556 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 27556 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 27556 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 27556 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 27556 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 27556 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 27556 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 27556 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 27556 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 27556 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 27556 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 27556 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 27556 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 no no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 27556 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 no no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 27556 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 no no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 27556 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 no no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 27556 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 27556 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 27556 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 27556 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 27556 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 27556 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 27556 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 27556 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 27556 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 27556 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 27556 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 no no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 27556 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 no no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 27556 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 no no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 27556 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 27556 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 27556 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 27556 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 27556 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 27556 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 27556 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 27556 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 27556 HEM NB NB NB NB . N . . N 0 . . . 1 no no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 27556 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 27556 HEM ND ND ND ND . N . . N 0 . . . 1 no no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 27556 HEM FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 27556 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 27556 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 27556 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 27556 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 27556 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 27556 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 27556 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 27556 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 27556 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 27556 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 27556 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 27556 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 27556 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 27556 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 27556 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 27556 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 27556 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 27556 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 27556 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 27556 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 27556 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 27556 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 27556 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 27556 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 27556 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 27556 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 27556 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 27556 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 27556 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 27556 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 27556 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 27556 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 27556 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A no N 1 . 27556 HEM 2 . DOUB CHA C4D no N 2 . 27556 HEM 3 . SING CHA HHA no N 3 . 27556 HEM 4 . SING CHB C4A no N 4 . 27556 HEM 5 . DOUB CHB C1B no N 5 . 27556 HEM 6 . SING CHB HHB no N 6 . 27556 HEM 7 . SING CHC C4B no N 7 . 27556 HEM 8 . DOUB CHC C1C no N 8 . 27556 HEM 9 . SING CHC HHC no N 9 . 27556 HEM 10 . DOUB CHD C4C no N 10 . 27556 HEM 11 . SING CHD C1D no N 11 . 27556 HEM 12 . SING CHD HHD no N 12 . 27556 HEM 13 . DOUB C1A C2A yes N 13 . 27556 HEM 14 . SING C1A NA yes N 14 . 27556 HEM 15 . SING C2A C3A yes N 15 . 27556 HEM 16 . SING C2A CAA no N 16 . 27556 HEM 17 . DOUB C3A C4A yes N 17 . 27556 HEM 18 . SING C3A CMA no N 18 . 27556 HEM 19 . SING C4A NA yes N 19 . 27556 HEM 20 . SING CMA HMA no N 20 . 27556 HEM 21 . SING CMA HMAA no N 21 . 27556 HEM 22 . SING CMA HMAB no N 22 . 27556 HEM 23 . SING CAA CBA no N 23 . 27556 HEM 24 . SING CAA HAA no N 24 . 27556 HEM 25 . SING CAA HAAA no N 25 . 27556 HEM 26 . SING CBA CGA no N 26 . 27556 HEM 27 . SING CBA HBA no N 27 . 27556 HEM 28 . SING CBA HBAA no N 28 . 27556 HEM 29 . DOUB CGA O1A no N 29 . 27556 HEM 30 . SING CGA O2A no N 30 . 27556 HEM 31 . SING C1B C2B no N 31 . 27556 HEM 32 . SING C1B NB no N 32 . 27556 HEM 33 . DOUB C2B C3B no N 33 . 27556 HEM 34 . SING C2B CMB no N 34 . 27556 HEM 35 . SING C3B C4B no N 35 . 27556 HEM 36 . SING C3B CAB no N 36 . 27556 HEM 37 . DOUB C4B NB no N 37 . 27556 HEM 38 . SING CMB HMB no N 38 . 27556 HEM 39 . SING CMB HMBA no N 39 . 27556 HEM 40 . SING CMB HMBB no N 40 . 27556 HEM 41 . DOUB CAB CBB no N 41 . 27556 HEM 42 . SING CAB HAB no N 42 . 27556 HEM 43 . SING CBB HBB no N 43 . 27556 HEM 44 . SING CBB HBBA no N 44 . 27556 HEM 45 . SING C1C C2C yes N 45 . 27556 HEM 46 . SING C1C NC yes N 46 . 27556 HEM 47 . DOUB C2C C3C yes N 47 . 27556 HEM 48 . SING C2C CMC no N 48 . 27556 HEM 49 . SING C3C C4C yes N 49 . 27556 HEM 50 . SING C3C CAC no N 50 . 27556 HEM 51 . SING C4C NC yes N 51 . 27556 HEM 52 . SING CMC HMC no N 52 . 27556 HEM 53 . SING CMC HMCA no N 53 . 27556 HEM 54 . SING CMC HMCB no N 54 . 27556 HEM 55 . DOUB CAC CBC no N 55 . 27556 HEM 56 . SING CAC HAC no N 56 . 27556 HEM 57 . SING CBC HBC no N 57 . 27556 HEM 58 . SING CBC HBCA no N 58 . 27556 HEM 59 . SING C1D C2D no N 59 . 27556 HEM 60 . DOUB C1D ND no N 60 . 27556 HEM 61 . DOUB C2D C3D no N 61 . 27556 HEM 62 . SING C2D CMD no N 62 . 27556 HEM 63 . SING C3D C4D no N 63 . 27556 HEM 64 . SING C3D CAD no N 64 . 27556 HEM 65 . SING C4D ND no N 65 . 27556 HEM 66 . SING CMD HMD no N 66 . 27556 HEM 67 . SING CMD HMDA no N 67 . 27556 HEM 68 . SING CMD HMDB no N 68 . 27556 HEM 69 . SING CAD CBD no N 69 . 27556 HEM 70 . SING CAD HAD no N 70 . 27556 HEM 71 . SING CAD HADA no N 71 . 27556 HEM 72 . SING CBD CGD no N 72 . 27556 HEM 73 . SING CBD HBD no N 73 . 27556 HEM 74 . SING CBD HBDA no N 74 . 27556 HEM 75 . DOUB CGD O1D no N 75 . 27556 HEM 76 . SING CGD O2D no N 76 . 27556 HEM 77 . SING O2A H2A no N 77 . 27556 HEM 78 . SING O2D H2D no N 78 . 27556 HEM 79 . SING FE NA no N 79 . 27556 HEM 80 . SING FE NB no N 80 . 27556 HEM 81 . SING FE NC no N 81 . 27556 HEM 82 . SING FE ND no N 82 . 27556 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ssNMR_sample _Sample.Sf_category sample _Sample.Sf_framecode ssNMR_sample _Sample.Entry_ID 27556 _Sample.ID 1 _Sample.Type liposome _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'H2O buffer' _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 'horse heart cytochrome c' '[U-99% 13C; U-99% 15N]' . . 1 $horse_heart_cytochrome_c . . 30 . . uL . . . . 27556 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27556 _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 7.4 . pH 27556 1 pressure 1 . atm 27556 1 temperature 252 . K 27556 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27556 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27556 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27556 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27556 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27556 _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 spectrometer_1 Bruker Avance . 750 . . . 27556 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 27556 _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 DARR' no . . . . . . . . . . 1 $ssNMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27556 1 2 '2D NCA' no . . . . . . . . . . 1 $ssNMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27556 1 3 '3D NCACX' no . . . . . . . . . . 1 $ssNMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27556 1 4 '3D NCOCX' no . . . . . . . . . . 1 $ssNMR_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27556 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27556 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27556 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27556 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27556 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DARR' . . . 27556 1 2 '2D NCA' . . . 27556 1 3 '3D NCACX' . . . 27556 1 4 '3D NCOCX' . . . 27556 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP CA C 13 52.7 0.4 . 1 . . . . . 2 ASP CA . 27556 1 2 . 1 1 2 2 ASP N N 15 124.6 0.5 . 1 . . . . . 2 ASP N . 27556 1 3 . 1 1 3 3 VAL CA C 13 66.2 0.4 . 1 . . . . . 3 VAL CA . 27556 1 4 . 1 1 3 3 VAL N N 15 124.1 0.5 . 1 . . . . . 3 VAL N . 27556 1 5 . 1 1 6 6 GLY C C 13 174.4 0.5 . 1 . . . . . 6 GLY C . 27556 1 6 . 1 1 6 6 GLY CA C 13 46.5 0.4 . 1 . . . . . 6 GLY CA . 27556 1 7 . 1 1 6 6 GLY N N 15 108.1 0.5 . 1 . . . . . 6 GLY N . 27556 1 8 . 1 1 9 9 ILE C C 13 177.1 0.4 . 1 . . . . . 9 ILE C . 27556 1 9 . 1 1 9 9 ILE CA C 13 64.4 0.4 . 1 . . . . . 9 ILE CA . 27556 1 10 . 1 1 9 9 ILE CB C 13 37.7 0.4 . 1 . . . . . 9 ILE CB . 27556 1 11 . 1 1 9 9 ILE CG1 C 13 27.9 0.4 . 1 . . . . . 9 ILE CG1 . 27556 1 12 . 1 1 9 9 ILE CG2 C 13 18.2 0.4 . 1 . . . . . 9 ILE CG2 . 27556 1 13 . 1 1 9 9 ILE CD1 C 13 14.6 0.4 . 1 . . . . . 9 ILE CD1 . 27556 1 14 . 1 1 9 9 ILE N N 15 119.7 0.5 . 1 . . . . . 9 ILE N . 27556 1 15 . 1 1 10 10 PHE C C 13 179.2 0.4 . 1 . . . . . 10 PHE C . 27556 1 16 . 1 1 10 10 PHE CA C 13 62.5 0.4 . 1 . . . . . 10 PHE CA . 27556 1 17 . 1 1 10 10 PHE CB C 13 39.9 0.4 . 1 . . . . . 10 PHE CB . 27556 1 18 . 1 1 10 10 PHE N N 15 121.1 0.5 . 1 . . . . . 10 PHE N . 27556 1 19 . 1 1 11 11 VAL C C 13 178.0 0.4 . 1 . . . . . 11 VAL C . 27556 1 20 . 1 1 11 11 VAL CA C 13 66.6 0.4 . 1 . . . . . 11 VAL CA . 27556 1 21 . 1 1 11 11 VAL CB C 13 32.4 0.4 . 1 . . . . . 11 VAL CB . 27556 1 22 . 1 1 11 11 VAL CG1 C 13 23.5 0.4 . 1 . . . . . 11 VAL CG1 . 27556 1 23 . 1 1 11 11 VAL CG2 C 13 21.7 0.4 . 1 . . . . . 11 VAL CG2 . 27556 1 24 . 1 1 11 11 VAL N N 15 122.6 0.5 . 1 . . . . . 11 VAL N . 27556 1 25 . 1 1 13 13 LYS CA C 13 57.0 0.4 . 1 . . . . . 13 LYS CA . 27556 1 26 . 1 1 13 13 LYS N N 15 112.1 0.5 . 1 . . . . . 13 LYS N . 27556 1 27 . 1 1 14 14 CYS CA C 13 54.6 0.4 . 1 . . . . . 14 CYS CA . 27556 1 28 . 1 1 14 14 CYS N N 15 115.3 0.5 . 1 . . . . . 14 CYS N . 27556 1 29 . 1 1 15 15 ALA C C 13 179.2 0.4 . 1 . . . . . 15 ALA C . 27556 1 30 . 1 1 15 15 ALA CA C 13 55.4 0.4 . 1 . . . . . 15 ALA CA . 27556 1 31 . 1 1 15 15 ALA CB C 13 20.8 0.4 . 1 . . . . . 15 ALA CB . 27556 1 32 . 1 1 15 15 ALA N N 15 124.5 0.5 . 1 . . . . . 15 ALA N . 27556 1 33 . 1 1 19 19 THR C C 13 176.8 0.4 . 1 . . . . . 19 THR C . 27556 1 34 . 1 1 19 19 THR CA C 13 61.3 0.4 . 1 . . . . . 19 THR CA . 27556 1 35 . 1 1 19 19 THR CB C 13 72.5 0.4 . 1 . . . . . 19 THR CB . 27556 1 36 . 1 1 19 19 THR CG2 C 13 23.8 0.4 . 1 . . . . . 19 THR CG2 . 27556 1 37 . 1 1 19 19 THR N N 15 115.7 0.5 . 1 . . . . . 19 THR N . 27556 1 38 . 1 1 20 20 VAL C C 13 179.0 0.4 . 1 . . . . . 20 VAL C . 27556 1 39 . 1 1 20 20 VAL CA C 13 62.3 0.4 . 1 . . . . . 20 VAL CA . 27556 1 40 . 1 1 20 20 VAL CB C 13 35.1 0.4 . 1 . . . . . 20 VAL CB . 27556 1 41 . 1 1 20 20 VAL CG1 C 13 24.0 0.4 . 1 . . . . . 20 VAL CG1 . 27556 1 42 . 1 1 20 20 VAL CG2 C 13 18.8 0.4 . 1 . . . . . 20 VAL CG2 . 27556 1 43 . 1 1 20 20 VAL N N 15 112.1 0.5 . 1 . . . . . 20 VAL N . 27556 1 44 . 1 1 23 23 GLY C C 13 175.1 0.4 . 1 . . . . . 23 GLY C . 27556 1 45 . 1 1 23 23 GLY CA C 13 45.7 0.4 . 1 . . . . . 23 GLY CA . 27556 1 46 . 1 1 23 23 GLY N N 15 118.8 0.5 . 1 . . . . . 23 GLY N . 27556 1 47 . 1 1 24 24 GLY C C 13 173.1 0.4 . 1 . . . . . 24 GLY C . 27556 1 48 . 1 1 24 24 GLY CA C 13 45.2 0.4 . 1 . . . . . 24 GLY CA . 27556 1 49 . 1 1 24 24 GLY N N 15 108.9 0.5 . 1 . . . . . 24 GLY N . 27556 1 50 . 1 1 27 27 LYS CA C 13 55.4 0.4 . 1 . . . . . 27 LYS CA . 27556 1 51 . 1 1 27 27 LYS N N 15 126.4 0.5 . 1 . . . . . 27 LYS N . 27556 1 52 . 1 1 31 31 ASN CA C 13 56.5 0.4 . 1 . . . . . 31 ASN CA . 27556 1 53 . 1 1 31 31 ASN N N 15 127.9 0.5 . 1 . . . . . 31 ASN N . 27556 1 54 . 1 1 34 34 GLY C C 13 174.3 0.4 . 1 . . . . . 34 GLY C . 27556 1 55 . 1 1 34 34 GLY CA C 13 46.2 0.4 . 1 . . . . . 34 GLY CA . 27556 1 56 . 1 1 34 34 GLY N N 15 115.4 0.5 . 1 . . . . . 34 GLY N . 27556 1 57 . 1 1 40 40 THR C C 13 176.9 0.4 . 1 . . . . . 40 THR C . 27556 1 58 . 1 1 40 40 THR CA C 13 61.3 0.4 . 1 . . . . . 40 THR CA . 27556 1 59 . 1 1 40 40 THR CB C 13 68.5 0.4 . 1 . . . . . 40 THR CB . 27556 1 60 . 1 1 40 40 THR CG2 C 13 23.8 0.4 . 1 . . . . . 40 THR CG2 . 27556 1 61 . 1 1 40 40 THR N N 15 108.7 0.5 . 1 . . . . . 40 THR N . 27556 1 62 . 1 1 41 41 GLY C C 13 175.0 0.4 . 1 . . . . . 41 GLY C . 27556 1 63 . 1 1 41 41 GLY CA C 13 45.6 0.4 . 1 . . . . . 41 GLY CA . 27556 1 64 . 1 1 41 41 GLY N N 15 109.5 0.5 . 1 . . . . . 41 GLY N . 27556 1 65 . 1 1 42 42 GLN CA C 13 54.5 0.4 . 1 . . . . . 42 GLN CA . 27556 1 66 . 1 1 42 42 GLN N N 15 113.2 0.5 . 1 . . . . . 42 GLN N . 27556 1 67 . 1 1 43 43 ALA C C 13 176.4 0.4 . 1 . . . . . 43 ALA C . 27556 1 68 . 1 1 43 43 ALA CA C 13 51.7 0.4 . 1 . . . . . 43 ALA CA . 27556 1 69 . 1 1 43 43 ALA CB C 13 18.9 0.4 . 1 . . . . . 43 ALA CB . 27556 1 70 . 1 1 43 43 ALA N N 15 126.0 0.5 . 1 . . . . . 43 ALA N . 27556 1 71 . 1 1 47 47 THR C C 13 171.1 0.4 . 1 . . . . . 47 THR C . 27556 1 72 . 1 1 47 47 THR CA C 13 61.0 0.4 . 1 . . . . . 47 THR CA . 27556 1 73 . 1 1 47 47 THR CB C 13 67.2 0.4 . 1 . . . . . 47 THR CB . 27556 1 74 . 1 1 47 47 THR CG2 C 13 22.2 0.4 . 1 . . . . . 47 THR CG2 . 27556 1 75 . 1 1 47 47 THR N N 15 124.3 0.5 . 1 . . . . . 47 THR N . 27556 1 76 . 1 1 48 48 TYR C C 13 178.6 0.4 . 1 . . . . . 48 TYR C . 27556 1 77 . 1 1 48 48 TYR CA C 13 57.6 0.4 . 1 . . . . . 48 TYR CA . 27556 1 78 . 1 1 48 48 TYR CB C 13 41.3 0.4 . 1 . . . . . 48 TYR CB . 27556 1 79 . 1 1 48 48 TYR N N 15 127.2 0.5 . 1 . . . . . 48 TYR N . 27556 1 80 . 1 1 49 49 THR C C 13 176.1 0.4 . 1 . . . . . 49 THR C . 27556 1 81 . 1 1 49 49 THR CA C 13 62.0 0.4 . 1 . . . . . 49 THR CA . 27556 1 82 . 1 1 49 49 THR CB C 13 70.9 0.4 . 1 . . . . . 49 THR CB . 27556 1 83 . 1 1 49 49 THR CG2 C 13 22.4 0.4 . 1 . . . . . 49 THR CG2 . 27556 1 84 . 1 1 49 49 THR N N 15 113.2 0.5 . 1 . . . . . 49 THR N . 27556 1 85 . 1 1 50 50 ASP C C 13 178.1 0.4 . 1 . . . . . 50 ASP C . 27556 1 86 . 1 1 50 50 ASP CA C 13 57.1 0.4 . 1 . . . . . 50 ASP CA . 27556 1 87 . 1 1 50 50 ASP CB C 13 40.6 0.4 . 1 . . . . . 50 ASP CB . 27556 1 88 . 1 1 50 50 ASP N N 15 123.4 0.5 . 1 . . . . . 50 ASP N . 27556 1 89 . 1 1 51 51 ALA C C 13 180.4 0.4 . 1 . . . . . 51 ALA C . 27556 1 90 . 1 1 51 51 ALA CA C 13 55.1 0.4 . 1 . . . . . 51 ALA CA . 27556 1 91 . 1 1 51 51 ALA CB C 13 19.2 0.4 . 1 . . . . . 51 ALA CB . 27556 1 92 . 1 1 51 51 ALA N N 15 120.1 0.5 . 1 . . . . . 51 ALA N . 27556 1 93 . 1 1 52 52 ASN CA C 13 55.1 0.4 . 1 . . . . . 52 ASN CA . 27556 1 94 . 1 1 52 52 ASN N N 15 117.8 0.5 . 1 . . . . . 52 ASN N . 27556 1 95 . 1 1 56 56 GLY C C 13 175.0 0.4 . 1 . . . . . 56 GLY C . 27556 1 96 . 1 1 56 56 GLY CA C 13 46.8 0.4 . 1 . . . . . 56 GLY CA . 27556 1 97 . 1 1 56 56 GLY N N 15 104.3 0.5 . 1 . . . . . 56 GLY N . 27556 1 98 . 1 1 59 59 TRP CA C 13 57.1 0.4 . 1 . . . . . 59 TRP CA . 27556 1 99 . 1 1 59 59 TRP N N 15 129.6 0.5 . 1 . . . . . 59 TRP N . 27556 1 100 . 1 1 63 63 THR C C 13 177.7 0.4 . 1 . . . . . 63 THR C . 27556 1 101 . 1 1 63 63 THR CA C 13 62.9 0.4 . 1 . . . . . 63 THR CA . 27556 1 102 . 1 1 63 63 THR CB C 13 68.9 0.4 . 1 . . . . . 63 THR CB . 27556 1 103 . 1 1 63 63 THR CG2 C 13 24.6 0.4 . 1 . . . . . 63 THR CG2 . 27556 1 104 . 1 1 63 63 THR N N 15 109.0 0.5 . 1 . . . . . 63 THR N . 27556 1 105 . 1 1 64 64 LEU C C 13 178.3 0.4 . 1 . . . . . 64 LEU C . 27556 1 106 . 1 1 64 64 LEU CA C 13 57.9 0.4 . 1 . . . . . 64 LEU CA . 27556 1 107 . 1 1 64 64 LEU CB C 13 42.0 0.4 . 1 . . . . . 64 LEU CB . 27556 1 108 . 1 1 64 64 LEU CG C 13 27.3 0.4 . 1 . . . . . 64 LEU CG . 27556 1 109 . 1 1 64 64 LEU CD1 C 13 26.3 0.4 . 1 . . . . . 64 LEU CD1 . 27556 1 110 . 1 1 64 64 LEU CD2 C 13 23.0 0.4 . 1 . . . . . 64 LEU CD2 . 27556 1 111 . 1 1 64 64 LEU N N 15 122.1 0.5 . 1 . . . . . 64 LEU N . 27556 1 112 . 1 1 68 68 LEU CA C 13 55.5 0.4 . 1 . . . . . 68 LEU CA . 27556 1 113 . 1 1 68 68 LEU N N 15 111.1 0.5 . 1 . . . . . 68 LEU N . 27556 1 114 . 1 1 70 70 ASN CA C 13 52.5 0.4 . 1 . . . . . 70 ASN CA . 27556 1 115 . 1 1 70 70 ASN N N 15 104.9 0.5 . 1 . . . . . 70 ASN N . 27556 1 116 . 1 1 74 74 TYR C C 13 176.9 0.4 . 1 . . . . . 74 TYR C . 27556 1 117 . 1 1 74 74 TYR CA C 13 61.3 0.4 . 1 . . . . . 74 TYR CA . 27556 1 118 . 1 1 74 74 TYR CB C 13 40.8 0.4 . 1 . . . . . 74 TYR CB . 27556 1 119 . 1 1 74 74 TYR N N 15 121.9 0.5 . 1 . . . . . 74 TYR N . 27556 1 120 . 1 1 75 75 ILE C C 13 171.3 0.4 . 1 . . . . . 75 ILE C . 27556 1 121 . 1 1 75 75 ILE CA C 13 59.7 0.4 . 1 . . . . . 75 ILE CA . 27556 1 122 . 1 1 75 75 ILE CB C 13 38.6 0.4 . 1 . . . . . 75 ILE CB . 27556 1 123 . 1 1 75 75 ILE CG1 C 13 28.9 0.4 . 1 . . . . . 75 ILE CG1 . 27556 1 124 . 1 1 75 75 ILE CG2 C 13 19.4 0.4 . 1 . . . . . 75 ILE CG2 . 27556 1 125 . 1 1 75 75 ILE CD1 C 13 13.8 0.4 . 1 . . . . . 75 ILE CD1 . 27556 1 126 . 1 1 75 75 ILE N N 15 115.6 0.5 . 1 . . . . . 75 ILE N . 27556 1 127 . 1 1 76 76 PRO C C 13 179.5 0.4 . 1 . . . . . 76 PRO C . 27556 1 128 . 1 1 76 76 PRO CA C 13 63.3 0.4 . 1 . . . . . 76 PRO CA . 27556 1 129 . 1 1 76 76 PRO CB C 13 32.3 0.4 . 1 . . . . . 76 PRO CB . 27556 1 130 . 1 1 76 76 PRO CG C 13 28.3 0.4 . 1 . . . . . 76 PRO CG . 27556 1 131 . 1 1 76 76 PRO CD C 13 51.2 0.4 . 1 . . . . . 76 PRO CD . 27556 1 132 . 1 1 77 77 GLY C C 13 176.7 0.4 . 1 . . . . . 77 GLY C . 27556 1 133 . 1 1 77 77 GLY CA C 13 45.0 0.4 . 1 . . . . . 77 GLY CA . 27556 1 134 . 1 1 77 77 GLY N N 15 112.9 0.5 . 1 . . . . . 77 GLY N . 27556 1 135 . 1 1 78 78 THR C C 13 173.8 0.4 . 1 . . . . . 78 THR C . 27556 1 136 . 1 1 78 78 THR CA C 13 62.0 0.4 . 1 . . . . . 78 THR CA . 27556 1 137 . 1 1 78 78 THR CB C 13 70.9 0.4 . 1 . . . . . 78 THR CB . 27556 1 138 . 1 1 78 78 THR CG2 C 13 22.7 0.4 . 1 . . . . . 78 THR CG2 . 27556 1 139 . 1 1 78 78 THR N N 15 115.2 0.5 . 1 . . . . . 78 THR N . 27556 1 140 . 1 1 81 81 ILE CA C 13 61.2 0.4 . 1 . . . . . 81 ILE CA . 27556 1 141 . 1 1 81 81 ILE CB C 13 35.5 0.4 . 1 . . . . . 81 ILE CB . 27556 1 142 . 1 1 81 81 ILE CG1 C 13 26.9 0.4 . 1 . . . . . 81 ILE CG1 . 27556 1 143 . 1 1 81 81 ILE CG2 C 13 18.0 0.4 . 1 . . . . . 81 ILE CG2 . 27556 1 144 . 1 1 81 81 ILE CD1 C 13 11.4 0.4 . 1 . . . . . 81 ILE CD1 . 27556 1 145 . 1 1 81 81 ILE N N 15 137.4 0.5 . 1 . . . . . 81 ILE N . 27556 1 146 . 1 1 82 82 PHE CA C 13 60.0 0.4 . 1 . . . . . 82 PHE CA . 27556 1 147 . 1 1 82 82 PHE N N 15 127.2 0.5 . 1 . . . . . 82 PHE N . 27556 1 148 . 1 1 83 83 ALA C C 13 177.5 0.4 . 1 . . . . . 83 ALA C . 27556 1 149 . 1 1 83 83 ALA CA C 13 55.3 0.4 . 1 . . . . . 83 ALA CA . 27556 1 150 . 1 1 83 83 ALA CB C 13 19.6 0.4 . 1 . . . . . 83 ALA CB . 27556 1 151 . 1 1 84 84 GLY C C 13 171.9 0.4 . 1 . . . . . 84 GLY C . 27556 1 152 . 1 1 84 84 GLY CA C 13 43.0 0.4 . 1 . . . . . 84 GLY CA . 27556 1 153 . 1 1 84 84 GLY N N 15 100.7 0.5 . 1 . . . . . 84 GLY N . 27556 1 154 . 1 1 85 85 ILE CA C 13 59.1 0.4 . 1 . . . . . 85 ILE CA . 27556 1 155 . 1 1 85 85 ILE CB C 13 40.3 0.4 . 1 . . . . . 85 ILE CB . 27556 1 156 . 1 1 85 85 ILE CG1 C 13 26.4 0.4 . 1 . . . . . 85 ILE CG1 . 27556 1 157 . 1 1 85 85 ILE CG2 C 13 18.2 0.4 . 1 . . . . . 85 ILE CG2 . 27556 1 158 . 1 1 85 85 ILE CD1 C 13 13.7 0.4 . 1 . . . . . 85 ILE CD1 . 27556 1 159 . 1 1 85 85 ILE N N 15 121.1 0.5 . 1 . . . . . 85 ILE N . 27556 1 160 . 1 1 89 89 THR CA C 13 65.2 0.4 . 1 . . . . . 89 THR CA . 27556 1 161 . 1 1 89 89 THR CB C 13 68.1 0.4 . 1 . . . . . 89 THR CB . 27556 1 162 . 1 1 89 89 THR CG2 C 13 22.8 0.4 . 1 . . . . . 89 THR CG2 . 27556 1 163 . 1 1 89 89 THR N N 15 111.2 0.5 . 1 . . . . . 89 THR N . 27556 1 164 . 1 1 90 90 GLU C C 13 178.7 0.4 . 1 . . . . . 90 GLU C . 27556 1 165 . 1 1 90 90 GLU CA C 13 59.3 0.4 . 1 . . . . . 90 GLU CA . 27556 1 166 . 1 1 90 90 GLU CB C 13 30.5 0.4 . 1 . . . . . 90 GLU CB . 27556 1 167 . 1 1 90 90 GLU CG C 13 37.7 0.4 . 1 . . . . . 90 GLU CG . 27556 1 168 . 1 1 90 90 GLU N N 15 118.2 0.5 . 1 . . . . . 90 GLU N . 27556 1 169 . 1 1 91 91 ARG C C 13 177.6 0.4 . 1 . . . . . 91 ARG C . 27556 1 170 . 1 1 91 91 ARG CA C 13 61.2 0.4 . 1 . . . . . 91 ARG CA . 27556 1 171 . 1 1 91 91 ARG CB C 13 30.9 0.4 . 1 . . . . . 91 ARG CB . 27556 1 172 . 1 1 91 91 ARG N N 15 117.4 0.5 . 1 . . . . . 91 ARG N . 27556 1 173 . 1 1 92 92 GLU C C 13 180.4 0.4 . 1 . . . . . 92 GLU C . 27556 1 174 . 1 1 92 92 GLU CA C 13 59.3 0.4 . 1 . . . . . 92 GLU CA . 27556 1 175 . 1 1 92 92 GLU CB C 13 29.5 0.4 . 1 . . . . . 92 GLU CB . 27556 1 176 . 1 1 92 92 GLU N N 15 117.3 0.5 . 1 . . . . . 92 GLU N . 27556 1 177 . 1 1 93 93 ASP C C 13 177.6 0.4 . 1 . . . . . 93 ASP C . 27556 1 178 . 1 1 93 93 ASP CA C 13 57.9 0.4 . 1 . . . . . 93 ASP CA . 27556 1 179 . 1 1 93 93 ASP CB C 13 39.3 0.4 . 1 . . . . . 93 ASP CB . 27556 1 180 . 1 1 93 93 ASP N N 15 123.8 0.5 . 1 . . . . . 93 ASP N . 27556 1 181 . 1 1 94 94 LEU C C 13 178.4 0.4 . 1 . . . . . 94 LEU C . 27556 1 182 . 1 1 94 94 LEU CA C 13 57.8 0.4 . 1 . . . . . 94 LEU CA . 27556 1 183 . 1 1 94 94 LEU CB C 13 41.0 0.4 . 1 . . . . . 94 LEU CB . 27556 1 184 . 1 1 94 94 LEU CG C 13 27.2 0.4 . 1 . . . . . 94 LEU CG . 27556 1 185 . 1 1 94 94 LEU CD1 C 13 26.8 0.4 . 1 . . . . . 94 LEU CD1 . 27556 1 186 . 1 1 94 94 LEU CD2 C 13 23.0 0.4 . 1 . . . . . 94 LEU CD2 . 27556 1 187 . 1 1 94 94 LEU N N 15 121.0 0.5 . 1 . . . . . 94 LEU N . 27556 1 188 . 1 1 95 95 ILE C C 13 176.4 0.4 . 1 . . . . . 95 ILE C . 27556 1 189 . 1 1 95 95 ILE CA C 13 66.0 0.4 . 1 . . . . . 95 ILE CA . 27556 1 190 . 1 1 95 95 ILE CB C 13 37.5 0.4 . 1 . . . . . 95 ILE CB . 27556 1 191 . 1 1 95 95 ILE CG1 C 13 31.8 0.4 . 1 . . . . . 95 ILE CG1 . 27556 1 192 . 1 1 95 95 ILE CG2 C 13 17.9 0.4 . 1 . . . . . 95 ILE CG2 . 27556 1 193 . 1 1 95 95 ILE CD1 C 13 14.6 0.4 . 1 . . . . . 95 ILE CD1 . 27556 1 194 . 1 1 95 95 ILE N N 15 119.4 0.5 . 1 . . . . . 95 ILE N . 27556 1 195 . 1 1 96 96 ALA C C 13 181.1 0.4 . 1 . . . . . 96 ALA C . 27556 1 196 . 1 1 96 96 ALA CA C 13 54.8 0.4 . 1 . . . . . 96 ALA CA . 27556 1 197 . 1 1 96 96 ALA CB C 13 17.6 0.4 . 1 . . . . . 96 ALA CB . 27556 1 198 . 1 1 96 96 ALA N N 15 123.0 0.5 . 1 . . . . . 96 ALA N . 27556 1 199 . 1 1 102 102 THR CA C 13 62.4 0.4 . 1 . . . . . 102 THR CA . 27556 1 200 . 1 1 102 102 THR N N 15 102.6 0.5 . 1 . . . . . 102 THR N . 27556 1 201 . 1 1 103 103 ASN CA C 13 52.6 0.4 . 1 . . . . . 103 ASN CA . 27556 1 202 . 1 1 103 103 ASN N N 15 118.0 0.5 . 1 . . . . . 103 ASN N . 27556 1 stop_ save_