data_26578 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26578 _Entry.Title ; NMR Assignment of Homo sapiens cytochrome c in its oxidized state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-18 _Entry.Accession_date 2015-05-18 _Entry.Last_release_date 2015-05-18 _Entry.Original_release_date 2015-05-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Blas Moreno-Beltran . . . . 26578 2 Antonio Diaz-Quintana . J. . . 26578 3 Miguel 'De la Rosa' . A. . . 26578 4 Irene Diaz-Moreno . . . . 26578 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Universidad de Sevilla - CSIC' . 26578 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26578 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 102 26578 '1H chemical shifts' 109 26578 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 . . 2022-04-01 2015-05-18 update BMRB 'update Polymer_type' 26578 1 . . 2017-08-24 2015-05-18 original author 'original release' 26578 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26578 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 26216969 _Citation.DOI 10.1073/pnas.1508040112 _Citation.Full_citation . _Citation.Title ; Structural basis for inhibition of the histone chaperone activity of SET/TAF-Ibeta by cytochrome c ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 112 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 9908 _Citation.Page_last 9913 _Citation.Year 2015 _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 Katiuska Gonzalez-Arzola K. . . . 26578 1 2 Irene Diaz-Moreno I. . . . 26578 1 3 Ana Cano-Gonzalez A. . . . 26578 1 4 Antonio Diaz-Quintana A. . . . 26578 1 5 Adrian Velazquez-Campoy A. . . . 26578 1 6 Blas Moreno-Beltran B. . . . 26578 1 7 Abelardo Lopez-Rivas A. . . . 26578 1 8 Miguel 'De la Rosa' M. A. . . 26578 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26578 _Assembly.ID 1 _Assembly.Name 'cytochrome c' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 26578 1 2 'HEME C' 2 $entity_HEC A . no native no no . . . 26578 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26578 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cytochrome_c_peptide _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 ; GDVEKGKKIFIMKCSQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGYSYTAANKNKGIIWG EDTLMEYLENPKKYIPGTKM IFVGIKKKEERADLIAYLKK 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 no _Entity.Thiol_state 'all other bound' _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 EMBL BT007646.1 . . . . . . . . . . . . . . . . 26578 1 2 yes GB M22877.1 . . . . . . . . . . . . . . . . 26578 1 3 yes UNP P99999 . . . . . . . . . . . . . . . . 26578 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 . 26578 1 2 . ASP . 26578 1 3 . VAL . 26578 1 4 . GLU . 26578 1 5 . LYS . 26578 1 6 . GLY . 26578 1 7 . LYS . 26578 1 8 . LYS . 26578 1 9 . ILE . 26578 1 10 . PHE . 26578 1 11 . ILE . 26578 1 12 . MET . 26578 1 13 . LYS . 26578 1 14 . CYS . 26578 1 15 . SER . 26578 1 16 . GLN . 26578 1 17 . CYS . 26578 1 18 . HIS . 26578 1 19 . THR . 26578 1 20 . VAL . 26578 1 21 . GLU . 26578 1 22 . LYS . 26578 1 23 . GLY . 26578 1 24 . GLY . 26578 1 25 . LYS . 26578 1 26 . HIS . 26578 1 27 . LYS . 26578 1 28 . THR . 26578 1 29 . GLY . 26578 1 30 . PRO . 26578 1 31 . ASN . 26578 1 32 . LEU . 26578 1 33 . HIS . 26578 1 34 . GLY . 26578 1 35 . LEU . 26578 1 36 . PHE . 26578 1 37 . GLY . 26578 1 38 . ARG . 26578 1 39 . LYS . 26578 1 40 . THR . 26578 1 41 . GLY . 26578 1 42 . GLN . 26578 1 43 . ALA . 26578 1 44 . PRO . 26578 1 45 . GLY . 26578 1 46 . TYR . 26578 1 47 . SER . 26578 1 48 . TYR . 26578 1 49 . THR . 26578 1 50 . ALA . 26578 1 51 . ALA . 26578 1 52 . ASN . 26578 1 53 . LYS . 26578 1 54 . ASN . 26578 1 55 . LYS . 26578 1 56 . GLY . 26578 1 57 . ILE . 26578 1 58 . ILE . 26578 1 59 . TRP . 26578 1 60 . GLY . 26578 1 61 . GLU . 26578 1 62 . ASP . 26578 1 63 . THR . 26578 1 64 . LEU . 26578 1 65 . MET . 26578 1 66 . GLU . 26578 1 67 . TYR . 26578 1 68 . LEU . 26578 1 69 . GLU . 26578 1 70 . ASN . 26578 1 71 . PRO . 26578 1 72 . LYS . 26578 1 73 . LYS . 26578 1 74 . TYR . 26578 1 75 . ILE . 26578 1 76 . PRO . 26578 1 77 . GLY . 26578 1 78 . THR . 26578 1 79 . LYS . 26578 1 80 . MET . 26578 1 81 . ILE . 26578 1 82 . PHE . 26578 1 83 . VAL . 26578 1 84 . GLY . 26578 1 85 . ILE . 26578 1 86 . LYS . 26578 1 87 . LYS . 26578 1 88 . LYS . 26578 1 89 . GLU . 26578 1 90 . GLU . 26578 1 91 . ARG . 26578 1 92 . ALA . 26578 1 93 . ASP . 26578 1 94 . LEU . 26578 1 95 . ILE . 26578 1 96 . ALA . 26578 1 97 . TYR . 26578 1 98 . LEU . 26578 1 99 . LYS . 26578 1 100 . LYS . 26578 1 101 . ALA . 26578 1 102 . THR . 26578 1 103 . ASN . 26578 1 104 . GLU . 26578 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 26578 1 . ASP 2 2 26578 1 . VAL 3 3 26578 1 . GLU 4 4 26578 1 . LYS 5 5 26578 1 . GLY 6 6 26578 1 . LYS 7 7 26578 1 . LYS 8 8 26578 1 . ILE 9 9 26578 1 . PHE 10 10 26578 1 . ILE 11 11 26578 1 . MET 12 12 26578 1 . LYS 13 13 26578 1 . CYS 14 14 26578 1 . SER 15 15 26578 1 . GLN 16 16 26578 1 . CYS 17 17 26578 1 . HIS 18 18 26578 1 . THR 19 19 26578 1 . VAL 20 20 26578 1 . GLU 21 21 26578 1 . LYS 22 22 26578 1 . GLY 23 23 26578 1 . GLY 24 24 26578 1 . LYS 25 25 26578 1 . HIS 26 26 26578 1 . LYS 27 27 26578 1 . THR 28 28 26578 1 . GLY 29 29 26578 1 . PRO 30 30 26578 1 . ASN 31 31 26578 1 . LEU 32 32 26578 1 . HIS 33 33 26578 1 . GLY 34 34 26578 1 . LEU 35 35 26578 1 . PHE 36 36 26578 1 . GLY 37 37 26578 1 . ARG 38 38 26578 1 . LYS 39 39 26578 1 . THR 40 40 26578 1 . GLY 41 41 26578 1 . GLN 42 42 26578 1 . ALA 43 43 26578 1 . PRO 44 44 26578 1 . GLY 45 45 26578 1 . TYR 46 46 26578 1 . SER 47 47 26578 1 . TYR 48 48 26578 1 . THR 49 49 26578 1 . ALA 50 50 26578 1 . ALA 51 51 26578 1 . ASN 52 52 26578 1 . LYS 53 53 26578 1 . ASN 54 54 26578 1 . LYS 55 55 26578 1 . GLY 56 56 26578 1 . ILE 57 57 26578 1 . ILE 58 58 26578 1 . TRP 59 59 26578 1 . GLY 60 60 26578 1 . GLU 61 61 26578 1 . ASP 62 62 26578 1 . THR 63 63 26578 1 . LEU 64 64 26578 1 . MET 65 65 26578 1 . GLU 66 66 26578 1 . TYR 67 67 26578 1 . LEU 68 68 26578 1 . GLU 69 69 26578 1 . ASN 70 70 26578 1 . PRO 71 71 26578 1 . LYS 72 72 26578 1 . LYS 73 73 26578 1 . TYR 74 74 26578 1 . ILE 75 75 26578 1 . PRO 76 76 26578 1 . GLY 77 77 26578 1 . THR 78 78 26578 1 . LYS 79 79 26578 1 . MET 80 80 26578 1 . ILE 81 81 26578 1 . PHE 82 82 26578 1 . VAL 83 83 26578 1 . GLY 84 84 26578 1 . ILE 85 85 26578 1 . LYS 86 86 26578 1 . LYS 87 87 26578 1 . LYS 88 88 26578 1 . GLU 89 89 26578 1 . GLU 90 90 26578 1 . ARG 91 91 26578 1 . ALA 92 92 26578 1 . ASP 93 93 26578 1 . LEU 94 94 26578 1 . ILE 95 95 26578 1 . ALA 96 96 26578 1 . TYR 97 97 26578 1 . LEU 98 98 26578 1 . LYS 99 99 26578 1 . LYS 100 100 26578 1 . ALA 101 101 26578 1 . THR 102 102 26578 1 . ASN 103 103 26578 1 . GLU 104 104 26578 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 26578 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEME C' BMRB 26578 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'HEME C' BMRB 26578 2 HEC 'Three letter code' 26578 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEC $chem_comp_HEC 26578 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 26578 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26578 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 26578 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pBTR1 . . . 26578 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 26578 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 26578 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 26578 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 26578 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 26578 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 26578 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 26578 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 26578 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 26578 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 26578 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 26578 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 26578 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 26578 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 26578 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 26578 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 26578 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 26578 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 26578 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 26578 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 26578 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 26578 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 26578 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 26578 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 26578 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 26578 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 26578 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 26578 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 26578 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 26578 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 26578 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 26578 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 26578 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 26578 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 26578 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 26578 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 26578 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 26578 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 26578 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 26578 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 26578 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 26578 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 26578 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 26578 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 26578 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 26578 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 26578 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 26578 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 26578 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 26578 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 26578 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 26578 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 26578 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 26578 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 26578 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 26578 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 26578 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 26578 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 26578 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 26578 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 26578 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 26578 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 26578 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 26578 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 26578 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 26578 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 26578 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 26578 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 26578 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 26578 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 26578 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 26578 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 26578 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 26578 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 26578 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 26578 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 26578 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 26578 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 26578 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 26578 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 26578 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 26578 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 26578 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 26578 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 26578 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 26578 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 26578 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 . 26578 HEC 2 . SING FE NB no N 2 . 26578 HEC 3 . SING FE NC no N 3 . 26578 HEC 4 . SING FE ND no N 4 . 26578 HEC 5 . DOUB CHA C1A no N 5 . 26578 HEC 6 . SING CHA C4D no N 6 . 26578 HEC 7 . SING CHA HHA no N 7 . 26578 HEC 8 . DOUB CHB C4A no N 8 . 26578 HEC 9 . SING CHB C1B no N 9 . 26578 HEC 10 . SING CHB HHB no N 10 . 26578 HEC 11 . DOUB CHC C4B no N 11 . 26578 HEC 12 . SING CHC C1C no N 12 . 26578 HEC 13 . SING CHC HHC no N 13 . 26578 HEC 14 . DOUB CHD C4C no N 14 . 26578 HEC 15 . SING CHD C1D no N 15 . 26578 HEC 16 . SING CHD HHD no N 16 . 26578 HEC 17 . SING NA C1A yes N 17 . 26578 HEC 18 . SING NA C4A yes N 18 . 26578 HEC 19 . SING C1A C2A yes N 19 . 26578 HEC 20 . DOUB C2A C3A yes N 20 . 26578 HEC 21 . SING C2A CAA no N 21 . 26578 HEC 22 . SING C3A C4A yes N 22 . 26578 HEC 23 . SING C3A CMA no N 23 . 26578 HEC 24 . SING CMA HMA1 no N 24 . 26578 HEC 25 . SING CMA HMA2 no N 25 . 26578 HEC 26 . SING CMA HMA3 no N 26 . 26578 HEC 27 . SING CAA CBA no N 27 . 26578 HEC 28 . SING CAA HAA1 no N 28 . 26578 HEC 29 . SING CAA HAA2 no N 29 . 26578 HEC 30 . SING CBA CGA no N 30 . 26578 HEC 31 . SING CBA HBA1 no N 31 . 26578 HEC 32 . SING CBA HBA2 no N 32 . 26578 HEC 33 . DOUB CGA O1A no N 33 . 26578 HEC 34 . SING CGA O2A no N 34 . 26578 HEC 35 . SING O2A H2A no N 35 . 26578 HEC 36 . SING NB C1B yes N 36 . 26578 HEC 37 . SING NB C4B yes N 37 . 26578 HEC 38 . DOUB C1B C2B yes N 38 . 26578 HEC 39 . SING C2B C3B yes N 39 . 26578 HEC 40 . SING C2B CMB no N 40 . 26578 HEC 41 . SING C3B C4B yes N 41 . 26578 HEC 42 . DOUB C3B CAB no E 42 . 26578 HEC 43 . SING CMB HMB1 no N 43 . 26578 HEC 44 . SING CMB HMB2 no N 44 . 26578 HEC 45 . SING CMB HMB3 no N 45 . 26578 HEC 46 . SING CAB CBB no N 46 . 26578 HEC 47 . SING CAB HAB no N 47 . 26578 HEC 48 . SING CBB HBB1 no N 48 . 26578 HEC 49 . SING CBB HBB2 no N 49 . 26578 HEC 50 . SING CBB HBB3 no N 50 . 26578 HEC 51 . SING NC C1C yes N 51 . 26578 HEC 52 . SING NC C4C yes N 52 . 26578 HEC 53 . DOUB C1C C2C yes N 53 . 26578 HEC 54 . SING C2C C3C yes N 54 . 26578 HEC 55 . SING C2C CMC no N 55 . 26578 HEC 56 . SING C3C C4C yes N 56 . 26578 HEC 57 . DOUB C3C CAC no E 57 . 26578 HEC 58 . SING CMC HMC1 no N 58 . 26578 HEC 59 . SING CMC HMC2 no N 59 . 26578 HEC 60 . SING CMC HMC3 no N 60 . 26578 HEC 61 . SING CAC CBC no N 61 . 26578 HEC 62 . SING CAC HAC no N 62 . 26578 HEC 63 . SING CBC HBC1 no N 63 . 26578 HEC 64 . SING CBC HBC2 no N 64 . 26578 HEC 65 . SING CBC HBC3 no N 65 . 26578 HEC 66 . SING ND C1D yes N 66 . 26578 HEC 67 . SING ND C4D yes N 67 . 26578 HEC 68 . DOUB C1D C2D yes N 68 . 26578 HEC 69 . SING C2D C3D yes N 69 . 26578 HEC 70 . SING C2D CMD no N 70 . 26578 HEC 71 . DOUB C3D C4D yes N 71 . 26578 HEC 72 . SING C3D CAD no N 72 . 26578 HEC 73 . SING CMD HMD1 no N 73 . 26578 HEC 74 . SING CMD HMD2 no N 74 . 26578 HEC 75 . SING CMD HMD3 no N 75 . 26578 HEC 76 . SING CAD CBD no N 76 . 26578 HEC 77 . SING CAD HAD1 no N 77 . 26578 HEC 78 . SING CAD HAD2 no N 78 . 26578 HEC 79 . SING CBD CGD no N 79 . 26578 HEC 80 . SING CBD HBD1 no N 80 . 26578 HEC 81 . SING CBD HBD2 no N 81 . 26578 HEC 82 . DOUB CGD O1D no N 82 . 26578 HEC 83 . SING CGD O2D no N 83 . 26578 HEC 84 . SING O2D H2D no N 84 . 26578 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26578 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Buffer: 5 mM phosphate buffer pH 6.3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 15N]' . . 1 $entity . . 0.900 . . mM 0.001 . . . 26578 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26578 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26578 1 4 'phosphate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 26578 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 26578 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.005 . M 26578 1 pH 6.3 . pH 26578 1 pressure 1 . atm 26578 1 temperature 298 . K 26578 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26578 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26578 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26578 1 'data analysis' . 26578 1 'peak picking' . 26578 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26578 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26578 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26578 2 processing . 26578 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26578 _Software.ID 3 _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' . . 26578 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26578 3 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 26578 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 26578 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 750 . . . 26578 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 26578 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26578 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26578 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 26578 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 26578 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26578 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26578 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 26578 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.001 _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 '3D 1H-15N NOESY' . . . 26578 1 2 '2D 1H-15N HSQC' . . . 26578 1 3 '3D 1H-15N TOCSY' . . . 26578 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 26578 1 2 $TOPSPIN . . 26578 1 3 $NMRPipe . . 26578 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 VAL H H 1 9.454 0.001 . 1 . . . . . 2 VAL H . 26578 1 2 . 1 . 1 3 3 VAL N N 15 124.899 0.001 . 1 . . . . . 2 VAL N . 26578 1 3 . 1 . 1 4 4 GLU H H 1 8.041 0.001 . 1 . . . . . 4 GLU H . 26578 1 4 . 1 . 1 4 4 GLU N N 15 120.426 0.001 . 1 . . . . . 4 GLU N . 26578 1 5 . 1 . 1 5 5 LYS H H 1 8.037 0.001 . 1 . . . . . 5 LYS H . 26578 1 6 . 1 . 1 5 5 LYS N N 15 121.250 0.001 . 1 . . . . . 5 LYS N . 26578 1 7 . 1 . 1 6 6 GLY H H 1 8.586 0.001 . 1 . . . . . 6 GLY H . 26578 1 8 . 1 . 1 6 6 GLY N N 15 107.020 0.001 . 1 . . . . . 6 GLY N . 26578 1 9 . 1 . 1 7 7 LYS H H 1 7.962 0.001 . 1 . . . . . 7 LYS H . 26578 1 10 . 1 . 1 7 7 LYS N N 15 124.147 0.001 . 1 . . . . . 7 LYS N . 26578 1 11 . 1 . 1 8 8 LYS H H 1 6.921 0.001 . 1 . . . . . 8 LYS H . 26578 1 12 . 1 . 1 8 8 LYS N N 15 117.319 0.001 . 1 . . . . . 8 LYS N . 26578 1 13 . 1 . 1 9 9 ILE H H 1 7.553 0.001 . 1 . . . . . 9 ILE H . 26578 1 14 . 1 . 1 9 9 ILE N N 15 119.082 0.001 . 1 . . . . . 9 ILE N . 26578 1 15 . 1 . 1 10 10 PHE H H 1 8.420 0.001 . 1 . . . . . 10 PHE H . 26578 1 16 . 1 . 1 10 10 PHE N N 15 120.609 0.001 . 1 . . . . . 10 PHE N . 26578 1 17 . 1 . 1 11 11 ILE H H 1 8.953 0.001 . 1 . . . . . 11 ILE H . 26578 1 18 . 1 . 1 11 11 ILE N N 15 121.849 0.001 . 1 . . . . . 11 ILE N . 26578 1 19 . 1 . 1 12 12 MET H H 1 7.996 0.001 . 1 . . . . . 12 MET H . 26578 1 20 . 1 . 1 12 12 MET N N 15 117.403 0.001 . 1 . . . . . 12 MET N . 26578 1 21 . 1 . 1 13 13 LYS H H 1 8.546 0.001 . 1 . . . . . 13 LYS H . 26578 1 22 . 1 . 1 13 13 LYS N N 15 112.645 0.001 . 1 . . . . . 13 LYS N . 26578 1 23 . 1 . 1 14 14 CYS H H 1 7.904 0.001 . 1 . . . . . 14 CYS H . 26578 1 24 . 1 . 1 14 14 CYS N N 15 114.418 0.001 . 1 . . . . . 14 CYS N . 26578 1 25 . 1 . 1 15 15 SER H H 1 8.041 0.001 . 1 . . . . . 15 SER H . 26578 1 26 . 1 . 1 15 15 SER N N 15 116.401 0.001 . 1 . . . . . 15 SER N . 26578 1 27 . 1 . 1 16 16 GLN H H 1 9.994 0.001 . 1 . . . . . 16 GLN H . 26578 1 28 . 1 . 1 16 16 GLN HE21 H 1 6.783 0.001 . 1 . . . . . 16 GLN HE21 . 26578 1 29 . 1 . 1 16 16 GLN HE22 H 1 7.477 0.001 . 1 . . . . . 16 GLN HE22 . 26578 1 30 . 1 . 1 16 16 GLN N N 15 122.814 0.001 . 1 . . . . . 16 GLN N . 26578 1 31 . 1 . 1 16 16 GLN NE2 N 15 111.320 0.002 . 1 . . . . . 16 GLN NE2 . 26578 1 32 . 1 . 1 17 17 CYS H H 1 9.397 0.001 . 1 . . . . . 17 CYS H . 26578 1 33 . 1 . 1 17 17 CYS N N 15 113.534 0.001 . 1 . . . . . 17 CYS N . 26578 1 34 . 1 . 1 18 18 HIS H H 1 10.728 0.001 . 1 . . . . . 18 HIS H . 26578 1 35 . 1 . 1 18 18 HIS N N 15 118.287 0.001 . 1 . . . . . 18 HIS N . 26578 1 36 . 1 . 1 19 19 THR H H 1 10.450 0.001 . 1 . . . . . 19 THR H . 26578 1 37 . 1 . 1 19 19 THR N N 15 113.616 0.001 . 1 . . . . . 19 THR N . 26578 1 38 . 1 . 1 20 20 VAL H H 1 8.880 0.001 . 1 . . . . . 20 VAL H . 26578 1 39 . 1 . 1 20 20 VAL N N 15 112.013 0.001 . 1 . . . . . 20 VAL N . 26578 1 40 . 1 . 1 22 22 LYS H H 1 9.031 0.001 . 1 . . . . . 22 LYS H . 26578 1 41 . 1 . 1 22 22 LYS N N 15 126.771 0.001 . 1 . . . . . 22 LYS N . 26578 1 42 . 1 . 1 23 23 GLY H H 1 9.318 0.001 . 1 . . . . . 23 GLY H . 26578 1 43 . 1 . 1 23 23 GLY N N 15 117.787 0.001 . 1 . . . . . 23 GLY N . 26578 1 44 . 1 . 1 24 24 GLY H H 1 8.224 0.001 . 1 . . . . . 24 GLY H . 26578 1 45 . 1 . 1 24 24 GLY N N 15 107.900 0.001 . 1 . . . . . 24 GLY N . 26578 1 46 . 1 . 1 25 25 LYS H H 1 8.801 0.001 . 1 . . . . . 25 LYS H . 26578 1 47 . 1 . 1 25 25 LYS N N 15 118.895 0.001 . 1 . . . . . 25 LYS N . 26578 1 48 . 1 . 1 26 26 HIS H H 1 8.779 0.001 . 1 . . . . . 26 HIS H . 26578 1 49 . 1 . 1 26 26 HIS N N 15 122.060 0.001 . 1 . . . . . 26 HIS N . 26578 1 50 . 1 . 1 27 27 LYS H H 1 8.099 0.001 . 1 . . . . . 27 LYS H . 26578 1 51 . 1 . 1 27 27 LYS N N 15 126.145 0.001 . 1 . . . . . 27 LYS N . 26578 1 52 . 1 . 1 29 29 GLY H H 1 7.193 0.001 . 1 . . . . . 29 GLY H . 26578 1 53 . 1 . 1 29 29 GLY N N 15 103.736 0.001 . 1 . . . . . 29 GLY N . 26578 1 54 . 1 . 1 31 31 ASN H H 1 11.645 0.001 . 1 . . . . . 31 ASN H . 26578 1 55 . 1 . 1 31 31 ASN HD21 H 1 8.078 0.001 . 1 . . . . . 31 ASN HD21 . 26578 1 56 . 1 . 1 31 31 ASN HD22 H 1 8.898 0.001 . 1 . . . . . 31 ASN HD22 . 26578 1 57 . 1 . 1 31 31 ASN N N 15 127.501 0.001 . 1 . . . . . 31 ASN N . 26578 1 58 . 1 . 1 31 31 ASN ND2 N 15 115.345 0.003 . 1 . . . . . 31 ASN ND2 . 26578 1 59 . 1 . 1 32 32 LEU H H 1 9.502 0.001 . 1 . . . . . 32 LEU H . 26578 1 60 . 1 . 1 32 32 LEU N N 15 122.148 0.001 . 1 . . . . . 32 LEU N . 26578 1 61 . 1 . 1 33 33 HIS H H 1 8.119 0.001 . 1 . . . . . 33 HIS H . 26578 1 62 . 1 . 1 33 33 HIS N N 15 120.266 0.001 . 1 . . . . . 33 HIS N . 26578 1 63 . 1 . 1 34 34 GLY H H 1 8.959 0.001 . 1 . . . . . 34 GLY H . 26578 1 64 . 1 . 1 34 34 GLY N N 15 115.097 0.001 . 1 . . . . . 34 GLY N . 26578 1 65 . 1 . 1 35 35 LEU H H 1 7.064 0.001 . 1 . . . . . 35 LEU H . 26578 1 66 . 1 . 1 35 35 LEU N N 15 117.191 0.001 . 1 . . . . . 35 LEU N . 26578 1 67 . 1 . 1 36 36 PHE H H 1 8.643 0.001 . 1 . . . . . 36 PHE H . 26578 1 68 . 1 . 1 36 36 PHE N N 15 112.661 0.001 . 1 . . . . . 36 PHE N . 26578 1 69 . 1 . 1 37 37 GLY H H 1 8.890 0.001 . 1 . . . . . 37 GLY H . 26578 1 70 . 1 . 1 37 37 GLY N N 15 111.176 0.001 . 1 . . . . . 37 GLY N . 26578 1 71 . 1 . 1 38 38 ARG H H 1 8.090 0.001 . 1 . . . . . 38 ARG H . 26578 1 72 . 1 . 1 38 38 ARG N N 15 123.509 0.001 . 1 . . . . . 38 ARG N . 26578 1 73 . 1 . 1 39 39 LYS H H 1 8.079 0.001 . 1 . . . . . 39 LYS H . 26578 1 74 . 1 . 1 39 39 LYS N N 15 122.210 0.001 . 1 . . . . . 39 LYS N . 26578 1 75 . 1 . 1 40 40 THR H H 1 7.532 0.001 . 1 . . . . . 40 THR H . 26578 1 76 . 1 . 1 40 40 THR N N 15 109.882 0.001 . 1 . . . . . 40 THR N . 26578 1 77 . 1 . 1 41 41 GLY H H 1 9.072 0.001 . 1 . . . . . 41 GLY H . 26578 1 78 . 1 . 1 41 41 GLY N N 15 109.591 0.001 . 1 . . . . . 41 GLY N . 26578 1 79 . 1 . 1 42 42 GLN H H 1 7.717 0.001 . 1 . . . . . 42 GLN H . 26578 1 80 . 1 . 1 42 42 GLN HE21 H 1 6.812 0.001 . 1 . . . . . 42 GLN HE21 . 26578 1 81 . 1 . 1 42 42 GLN HE22 H 1 7.336 0.001 . 1 . . . . . 42 GLN HE22 . 26578 1 82 . 1 . 1 42 42 GLN N N 15 113.265 0.001 . 1 . . . . . 42 GLN N . 26578 1 83 . 1 . 1 42 42 GLN NE2 N 15 113.602 0.002 . 1 . . . . . 42 GLN NE2 . 26578 1 84 . 1 . 1 43 43 ALA H H 1 8.130 0.001 . 1 . . . . . 43 ALA H . 26578 1 85 . 1 . 1 43 43 ALA N N 15 125.763 0.001 . 1 . . . . . 43 ALA N . 26578 1 86 . 1 . 1 46 46 TYR H H 1 6.800 0.001 . 1 . . . . . 46 TYR H . 26578 1 87 . 1 . 1 46 46 TYR N N 15 119.428 0.001 . 1 . . . . . 46 TYR N . 26578 1 88 . 1 . 1 47 47 SER H H 1 6.574 0.001 . 1 . . . . . 47 SER H . 26578 1 89 . 1 . 1 47 47 SER N N 15 122.703 0.001 . 1 . . . . . 47 SER N . 26578 1 90 . 1 . 1 48 48 TYR H H 1 7.554 0.001 . 1 . . . . . 48 TYR H . 26578 1 91 . 1 . 1 48 48 TYR N N 15 124.680 0.001 . 1 . . . . . 48 TYR N . 26578 1 92 . 1 . 1 49 49 THR H H 1 9.618 0.001 . 1 . . . . . 49 THR H . 26578 1 93 . 1 . 1 49 49 THR N N 15 112.929 0.001 . 1 . . . . . 49 THR N . 26578 1 94 . 1 . 1 50 50 ALA H H 1 8.602 0.001 . 1 . . . . . 50 ALA H . 26578 1 95 . 1 . 1 50 50 ALA N N 15 125.006 0.001 . 1 . . . . . 50 ALA N . 26578 1 96 . 1 . 1 51 51 ALA H H 1 7.885 0.001 . 1 . . . . . 51 ALA H . 26578 1 97 . 1 . 1 51 51 ALA N N 15 117.850 0.001 . 1 . . . . . 51 ALA N . 26578 1 98 . 1 . 1 52 52 ASN H H 1 8.505 0.001 . 1 . . . . . 52 ASN H . 26578 1 99 . 1 . 1 52 52 ASN HD21 H 1 7.277 0.001 . 1 . . . . . 52 ASN HD21 . 26578 1 100 . 1 . 1 52 52 ASN HD22 H 1 7.694 0.001 . 1 . . . . . 52 ASN HD22 . 26578 1 101 . 1 . 1 52 52 ASN N N 15 117.316 0.001 . 1 . . . . . 52 ASN N . 26578 1 102 . 1 . 1 52 52 ASN ND2 N 15 109.567 0.001 . 1 . . . . . 52 ASN ND2 . 26578 1 103 . 1 . 1 53 53 LYS H H 1 8.509 0.001 . 1 . . . . . 53 LYS H . 26578 1 104 . 1 . 1 53 53 LYS N N 15 121.240 0.001 . 1 . . . . . 53 LYS N . 26578 1 105 . 1 . 1 54 54 ASN H H 1 8.201 0.001 . 1 . . . . . 54 ASN H . 26578 1 106 . 1 . 1 54 54 ASN HD21 H 1 6.897 0.001 . 1 . . . . . 54 ASN HD21 . 26578 1 107 . 1 . 1 54 54 ASN HD22 H 1 7.427 0.001 . 1 . . . . . 54 ASN HD22 . 26578 1 108 . 1 . 1 54 54 ASN N N 15 113.081 0.001 . 1 . . . . . 54 ASN N . 26578 1 109 . 1 . 1 54 54 ASN ND2 N 15 112.161 0.001 . 1 . . . . . 54 ASN ND2 . 26578 1 110 . 1 . 1 55 55 LYS H H 1 6.987 0.001 . 1 . . . . . 55 LYS H . 26578 1 111 . 1 . 1 55 55 LYS N N 15 121.530 0.001 . 1 . . . . . 55 LYS N . 26578 1 112 . 1 . 1 56 56 GLY H H 1 7.752 0.001 . 1 . . . . . 56 GLY H . 26578 1 113 . 1 . 1 56 56 GLY N N 15 103.167 0.001 . 1 . . . . . 56 GLY N . 26578 1 114 . 1 . 1 57 57 ILE H H 1 6.463 0.001 . 1 . . . . . 57 ILE H . 26578 1 115 . 1 . 1 57 57 ILE N N 15 110.660 0.001 . 1 . . . . . 57 ILE N . 26578 1 116 . 1 . 1 58 58 ILE H H 1 8.164 0.001 . 1 . . . . . 58 ILE H . 26578 1 117 . 1 . 1 58 58 ILE N N 15 119.269 0.001 . 1 . . . . . 58 ILE N . 26578 1 118 . 1 . 1 59 59 TRP H H 1 8.643 0.001 . 1 . . . . . 59 TRP H . 26578 1 119 . 1 . 1 59 59 TRP HE1 H 1 9.497 0.001 . 1 . . . . . 59 TRP HE1 . 26578 1 120 . 1 . 1 59 59 TRP N N 15 130.596 0.001 . 1 . . . . . 59 TRP N . 26578 1 121 . 1 . 1 59 59 TRP NE1 N 15 125.473 0.001 . 1 . . . . . 59 TRP NE1 . 26578 1 122 . 1 . 1 60 60 GLY H H 1 7.682 0.001 . 1 . . . . . 60 GLY H . 26578 1 123 . 1 . 1 60 60 GLY N N 15 111.288 0.001 . 1 . . . . . 60 GLY N . 26578 1 124 . 1 . 1 61 61 GLU H H 1 9.540 0.001 . 1 . . . . . 61 GLU H . 26578 1 125 . 1 . 1 61 61 GLU N N 15 120.579 0.001 . 1 . . . . . 61 GLU N . 26578 1 126 . 1 . 1 62 62 ASP H H 1 8.335 0.001 . 1 . . . . . 62 ASP H . 26578 1 127 . 1 . 1 62 62 ASP N N 15 115.286 0.001 . 1 . . . . . 62 ASP N . 26578 1 128 . 1 . 1 63 63 THR H H 1 8.227 0.001 . 1 . . . . . 63 THR H . 26578 1 129 . 1 . 1 63 63 THR N N 15 113.073 0.001 . 1 . . . . . 63 THR N . 26578 1 130 . 1 . 1 64 64 LEU H H 1 8.513 0.001 . 1 . . . . . 64 LEU H . 26578 1 131 . 1 . 1 64 64 LEU N N 15 120.582 0.001 . 1 . . . . . 64 LEU N . 26578 1 132 . 1 . 1 65 65 MET H H 1 7.668 0.001 . 1 . . . . . 65 MET H . 26578 1 133 . 1 . 1 65 65 MET N N 15 118.953 0.001 . 1 . . . . . 65 MET N . 26578 1 134 . 1 . 1 66 66 GLU H H 1 6.796 0.001 . 1 . . . . . 66 GLU H . 26578 1 135 . 1 . 1 66 66 GLU N N 15 117.722 0.001 . 1 . . . . . 66 GLU N . 26578 1 136 . 1 . 1 67 67 TYR H H 1 8.099 0.001 . 1 . . . . . 67 TYR H . 26578 1 137 . 1 . 1 67 67 TYR N N 15 121.308 0.001 . 1 . . . . . 67 TYR N . 26578 1 138 . 1 . 1 68 68 LEU H H 1 8.007 0.001 . 1 . . . . . 68 LEU H . 26578 1 139 . 1 . 1 68 68 LEU N N 15 110.992 0.001 . 1 . . . . . 68 LEU N . 26578 1 140 . 1 . 1 69 69 GLU H H 1 6.747 0.001 . 1 . . . . . 69 GLU H . 26578 1 141 . 1 . 1 69 69 GLU N N 15 118.836 0.001 . 1 . . . . . 69 GLU N . 26578 1 142 . 1 . 1 70 70 ASN H H 1 6.638 0.001 . 1 . . . . . 70 ASN H . 26578 1 143 . 1 . 1 70 70 ASN HD21 H 1 6.904 0.001 . 1 . . . . . 70 ASN HD21 . 26578 1 144 . 1 . 1 70 70 ASN HD22 H 1 7.881 0.001 . 1 . . . . . 70 ASN HD22 . 26578 1 145 . 1 . 1 70 70 ASN N N 15 105.368 0.001 . 1 . . . . . 70 ASN N . 26578 1 146 . 1 . 1 70 70 ASN ND2 N 15 112.340 0.001 . 1 . . . . . 70 ASN ND2 . 26578 1 147 . 1 . 1 72 72 LYS H H 1 9.327 0.001 . 1 . . . . . 72 LYS H . 26578 1 148 . 1 . 1 72 72 LYS N N 15 115.751 0.001 . 1 . . . . . 72 LYS N . 26578 1 149 . 1 . 1 73 73 LYS H H 1 7.773 0.001 . 1 . . . . . 73 LYS H . 26578 1 150 . 1 . 1 73 73 LYS N N 15 119.376 0.001 . 1 . . . . . 73 LYS N . 26578 1 151 . 1 . 1 74 74 TYR H H 1 8.089 0.001 . 1 . . . . . 74 TYR H . 26578 1 152 . 1 . 1 74 74 TYR N N 15 120.499 0.001 . 1 . . . . . 74 TYR N . 26578 1 153 . 1 . 1 75 75 ILE H H 1 9.377 0.001 . 1 . . . . . 75 ILE H . 26578 1 154 . 1 . 1 75 75 ILE N N 15 114.999 0.001 . 1 . . . . . 75 ILE N . 26578 1 155 . 1 . 1 77 77 GLY H H 1 9.140 0.001 . 1 . . . . . 77 GLY H . 26578 1 156 . 1 . 1 77 77 GLY N N 15 112.120 0.001 . 1 . . . . . 77 GLY N . 26578 1 157 . 1 . 1 78 78 THR H H 1 9.001 0.001 . 1 . . . . . 78 THR H . 26578 1 158 . 1 . 1 78 78 THR N N 15 115.318 0.001 . 1 . . . . . 78 THR N . 26578 1 159 . 1 . 1 79 79 LYS H H 1 8.233 0.001 . 1 . . . . . 79 LYS H . 26578 1 160 . 1 . 1 79 79 LYS N N 15 123.039 0.001 . 1 . . . . . 79 LYS N . 26578 1 161 . 1 . 1 80 80 MET H H 1 9.174 0.001 . 1 . . . . . 80 MET H . 26578 1 162 . 1 . 1 80 80 MET N N 15 123.254 0.001 . 1 . . . . . 80 MET N . 26578 1 163 . 1 . 1 81 81 ILE H H 1 8.440 0.001 . 1 . . . . . 81 ILE H . 26578 1 164 . 1 . 1 81 81 ILE N N 15 135.513 0.001 . 1 . . . . . 81 ILE N . 26578 1 165 . 1 . 1 82 82 PHE H H 1 9.031 0.001 . 1 . . . . . 82 PHE H . 26578 1 166 . 1 . 1 82 82 PHE N N 15 126.565 0.001 . 1 . . . . . 82 PHE N . 26578 1 167 . 1 . 1 83 83 VAL H H 1 8.003 0.001 . 1 . . . . . 83 VAL H . 26578 1 168 . 1 . 1 83 83 VAL N N 15 127.001 0.001 . 1 . . . . . 83 VAL N . 26578 1 169 . 1 . 1 85 85 ILE H H 1 7.870 0.001 . 1 . . . . . 85 ILE H . 26578 1 170 . 1 . 1 85 85 ILE N N 15 120.180 0.001 . 1 . . . . . 85 ILE N . 26578 1 171 . 1 . 1 86 86 LYS H H 1 8.232 0.001 . 1 . . . . . 86 LYS H . 26578 1 172 . 1 . 1 86 86 LYS N N 15 127.669 0.001 . 1 . . . . . 86 LYS N . 26578 1 173 . 1 . 1 87 87 LYS H H 1 8.188 0.001 . 1 . . . . . 87 LYS H . 26578 1 174 . 1 . 1 87 87 LYS N N 15 120.154 0.001 . 1 . . . . . 87 LYS N . 26578 1 175 . 1 . 1 88 88 LYS H H 1 8.734 0.001 . 1 . . . . . 88 LYS H . 26578 1 176 . 1 . 1 88 88 LYS N N 15 129.999 0.001 . 1 . . . . . 88 LYS N . 26578 1 177 . 1 . 1 89 89 GLU H H 1 9.281 0.001 . 1 . . . . . 89 GLU H . 26578 1 178 . 1 . 1 89 89 GLU N N 15 117.939 0.001 . 1 . . . . . 89 GLU N . 26578 1 179 . 1 . 1 90 90 GLU H H 1 6.175 0.001 . 1 . . . . . 90 GLU H . 26578 1 180 . 1 . 1 90 90 GLU N N 15 116.411 0.001 . 1 . . . . . 90 GLU N . 26578 1 181 . 1 . 1 91 91 ARG H H 1 7.136 0.001 . 1 . . . . . 91 ARG H . 26578 1 182 . 1 . 1 91 91 ARG N N 15 117.033 0.001 . 1 . . . . . 91 ARG N . 26578 1 183 . 1 . 1 92 92 ALA H H 1 8.350 0.001 . 1 . . . . . 92 ALA H . 26578 1 184 . 1 . 1 92 92 ALA N N 15 119.991 0.001 . 1 . . . . . 92 ALA N . 26578 1 185 . 1 . 1 93 93 ASP H H 1 8.034 0.001 . 1 . . . . . 93 ASP H . 26578 1 186 . 1 . 1 93 93 ASP N N 15 122.088 0.001 . 1 . . . . . 93 ASP N . 26578 1 187 . 1 . 1 94 94 LEU H H 1 7.783 0.001 . 1 . . . . . 94 LEU H . 26578 1 188 . 1 . 1 94 94 LEU N N 15 120.831 0.001 . 1 . . . . . 94 LEU N . 26578 1 189 . 1 . 1 95 95 ILE H H 1 8.453 0.001 . 1 . . . . . 95 ILE H . 26578 1 190 . 1 . 1 95 95 ILE N N 15 119.688 0.001 . 1 . . . . . 95 ILE N . 26578 1 191 . 1 . 1 96 96 ALA H H 1 7.731 0.001 . 1 . . . . . 96 ALA H . 26578 1 192 . 1 . 1 96 96 ALA N N 15 122.619 0.001 . 1 . . . . . 96 ALA N . 26578 1 193 . 1 . 1 97 97 TYR H H 1 7.869 0.001 . 1 . . . . . 97 TYR H . 26578 1 194 . 1 . 1 97 97 TYR N N 15 117.863 0.001 . 1 . . . . . 97 TYR N . 26578 1 195 . 1 . 1 98 98 LEU H H 1 8.706 0.001 . 1 . . . . . 98 LEU H . 26578 1 196 . 1 . 1 98 98 LEU N N 15 118.879 0.001 . 1 . . . . . 98 LEU N . 26578 1 197 . 1 . 1 99 99 LYS H H 1 8.794 0.001 . 1 . . . . . 99 LYS H . 26578 1 198 . 1 . 1 99 99 LYS N N 15 123.829 0.001 . 1 . . . . . 99 LYS N . 26578 1 199 . 1 . 1 100 100 LYS H H 1 6.696 0.001 . 1 . . . . . 100 LYS H . 26578 1 200 . 1 . 1 100 100 LYS N N 15 116.963 0.001 . 1 . . . . . 100 LYS N . 26578 1 201 . 1 . 1 101 101 ALA H H 1 8.594 0.001 . 1 . . . . . 101 ALA H . 26578 1 202 . 1 . 1 101 101 ALA N N 15 119.590 0.001 . 1 . . . . . 101 ALA N . 26578 1 203 . 1 . 1 102 102 THR H H 1 7.882 0.001 . 1 . . . . . 102 THR H . 26578 1 204 . 1 . 1 102 102 THR N N 15 102.092 0.001 . 1 . . . . . 102 THR N . 26578 1 205 . 1 . 1 103 103 ASN H H 1 7.087 0.001 . 1 . . . . . 103 ASN H . 26578 1 206 . 1 . 1 103 103 ASN HD21 H 1 6.364 0.001 . 1 . . . . . 103 ASN HD21 . 26578 1 207 . 1 . 1 103 103 ASN HD22 H 1 7.852 0.001 . 1 . . . . . 103 ASN HD22 . 26578 1 208 . 1 . 1 103 103 ASN N N 15 118.492 0.001 . 1 . . . . . 103 ASN N . 26578 1 209 . 1 . 1 103 103 ASN ND2 N 15 114.131 0.001 . 1 . . . . . 103 ASN ND2 . 26578 1 210 . 1 . 1 104 104 GLU H H 1 7.372 0.001 . 1 . . . . . 104 GLU H . 26578 1 211 . 1 . 1 104 104 GLU N N 15 125.094 0.001 . 1 . . . . . 104 GLU N . 26578 1 stop_ save_