data_50700 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50700 _Entry.Title ; Titration of C10-AcpP wit the E. coli 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase FabA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-07 _Entry.Accession_date 2021-01-07 _Entry.Last_release_date 2021-01-12 _Entry.Original_release_date 2021-01-12 _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 Thomas Bartholow . . . . 50700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50700 '1H chemical shifts' 144 50700 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-27 . original BMRB . 50700 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50699 'NMR titration of a C6-AcpP with the FabA E. coli 3-hydroxydecanoyl dehydratase' 50700 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50700 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33727677 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Elucidation of transient protein-protein interactions within carrier protein-dependent biosynthesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full 'Communications biology' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2399-3642 _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 340 _Citation.Page_last 340 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Bartholow T. G. . . 50700 1 2 Terra Sztain T. . . . 50700 1 3 Ashay Patel A. . . . 50700 1 4 'D John' Lee D. J. . . 50700 1 5 Megan Young M. A. . . 50700 1 6 Ruben Abagyan R. . . . 50700 1 7 Michael Burkart M. D. . . 50700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50700 _Assembly.ID 1 _Assembly.Name 'AcpP and titrated partner proteins' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _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 AcpP 1 $entity_1 . . yes native yes yes . 'Labeled protein' . 50700 1 2 FabA 2 $entity_2 . . no native no yes . 'Titrated partner protein' . 50700 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Fast exchange' 50700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50700 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TIEERVKKIIGEQLGVKQEE VTNNASFVEDLGADSLDTVE LVMALEEEFDTEIPDEEAEK ITTVQAAIDYINGH ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 THR . 50700 1 2 3 ILE . 50700 1 3 4 GLU . 50700 1 4 5 GLU . 50700 1 5 6 ARG . 50700 1 6 7 VAL . 50700 1 7 8 LYS . 50700 1 8 9 LYS . 50700 1 9 10 ILE . 50700 1 10 11 ILE . 50700 1 11 12 GLY . 50700 1 12 13 GLU . 50700 1 13 14 GLN . 50700 1 14 15 LEU . 50700 1 15 16 GLY . 50700 1 16 17 VAL . 50700 1 17 18 LYS . 50700 1 18 19 GLN . 50700 1 19 20 GLU . 50700 1 20 21 GLU . 50700 1 21 22 VAL . 50700 1 22 23 THR . 50700 1 23 24 ASN . 50700 1 24 25 ASN . 50700 1 25 26 ALA . 50700 1 26 27 SER . 50700 1 27 28 PHE . 50700 1 28 29 VAL . 50700 1 29 30 GLU . 50700 1 30 31 ASP . 50700 1 31 32 LEU . 50700 1 32 33 GLY . 50700 1 33 34 ALA . 50700 1 34 35 ASP . 50700 1 35 36 SER . 50700 1 36 37 LEU . 50700 1 37 38 ASP . 50700 1 38 39 THR . 50700 1 39 40 VAL . 50700 1 40 41 GLU . 50700 1 41 42 LEU . 50700 1 42 43 VAL . 50700 1 43 44 MET . 50700 1 44 45 ALA . 50700 1 45 46 LEU . 50700 1 46 47 GLU . 50700 1 47 48 GLU . 50700 1 48 49 GLU . 50700 1 49 50 PHE . 50700 1 50 51 ASP . 50700 1 51 52 THR . 50700 1 52 53 GLU . 50700 1 53 54 ILE . 50700 1 54 55 PRO . 50700 1 55 56 ASP . 50700 1 56 57 GLU . 50700 1 57 58 GLU . 50700 1 58 59 ALA . 50700 1 59 60 GLU . 50700 1 60 61 LYS . 50700 1 61 62 ILE . 50700 1 62 63 THR . 50700 1 63 64 THR . 50700 1 64 65 VAL . 50700 1 65 66 GLN . 50700 1 66 67 ALA . 50700 1 67 68 ALA . 50700 1 68 69 ILE . 50700 1 69 70 ASP . 50700 1 70 71 TYR . 50700 1 71 72 ILE . 50700 1 72 73 ASN . 50700 1 73 74 GLY . 50700 1 74 75 HIS . 50700 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 . THR 1 1 50700 1 . ILE 2 2 50700 1 . GLU 3 3 50700 1 . GLU 4 4 50700 1 . ARG 5 5 50700 1 . VAL 6 6 50700 1 . LYS 7 7 50700 1 . LYS 8 8 50700 1 . ILE 9 9 50700 1 . ILE 10 10 50700 1 . GLY 11 11 50700 1 . GLU 12 12 50700 1 . GLN 13 13 50700 1 . LEU 14 14 50700 1 . GLY 15 15 50700 1 . VAL 16 16 50700 1 . LYS 17 17 50700 1 . GLN 18 18 50700 1 . GLU 19 19 50700 1 . GLU 20 20 50700 1 . VAL 21 21 50700 1 . THR 22 22 50700 1 . ASN 23 23 50700 1 . ASN 24 24 50700 1 . ALA 25 25 50700 1 . SER 26 26 50700 1 . PHE 27 27 50700 1 . VAL 28 28 50700 1 . GLU 29 29 50700 1 . ASP 30 30 50700 1 . LEU 31 31 50700 1 . GLY 32 32 50700 1 . ALA 33 33 50700 1 . ASP 34 34 50700 1 . SER 35 35 50700 1 . LEU 36 36 50700 1 . ASP 37 37 50700 1 . THR 38 38 50700 1 . VAL 39 39 50700 1 . GLU 40 40 50700 1 . LEU 41 41 50700 1 . VAL 42 42 50700 1 . MET 43 43 50700 1 . ALA 44 44 50700 1 . LEU 45 45 50700 1 . GLU 46 46 50700 1 . GLU 47 47 50700 1 . GLU 48 48 50700 1 . PHE 49 49 50700 1 . ASP 50 50 50700 1 . THR 51 51 50700 1 . GLU 52 52 50700 1 . ILE 53 53 50700 1 . PRO 54 54 50700 1 . ASP 55 55 50700 1 . GLU 56 56 50700 1 . GLU 57 57 50700 1 . ALA 58 58 50700 1 . GLU 59 59 50700 1 . LYS 60 60 50700 1 . ILE 61 61 50700 1 . THR 62 62 50700 1 . THR 63 63 50700 1 . VAL 64 64 50700 1 . GLN 65 65 50700 1 . ALA 66 66 50700 1 . ALA 67 67 50700 1 . ILE 68 68 50700 1 . ASP 69 69 50700 1 . TYR 70 70 50700 1 . ILE 71 71 50700 1 . ASN 72 72 50700 1 . GLY 73 73 50700 1 . HIS 74 74 50700 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50700 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MVDKRESYTKEDLLASGRGE LFGAKGPQLPAPNMLMMDRV VKMTETGGNFDKGYVEAELD INPDLWFFGCHFIGDPVMPG CLGLDAMWQLVGFYLGWLGG EGKGRALGVGEVKFTGQVLP TAKKVTYRIHFKRIVNRRLI MGLADGEVLVDGRLIYTASD LKVGLFQDTSAF ; _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 172 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 50700 2 2 . VAL . 50700 2 3 . ASP . 50700 2 4 . LYS . 50700 2 5 . ARG . 50700 2 6 . GLU . 50700 2 7 . SER . 50700 2 8 . TYR . 50700 2 9 . THR . 50700 2 10 . LYS . 50700 2 11 . GLU . 50700 2 12 . ASP . 50700 2 13 . LEU . 50700 2 14 . LEU . 50700 2 15 . ALA . 50700 2 16 . SER . 50700 2 17 . GLY . 50700 2 18 . ARG . 50700 2 19 . GLY . 50700 2 20 . GLU . 50700 2 21 . LEU . 50700 2 22 . PHE . 50700 2 23 . GLY . 50700 2 24 . ALA . 50700 2 25 . LYS . 50700 2 26 . GLY . 50700 2 27 . PRO . 50700 2 28 . GLN . 50700 2 29 . LEU . 50700 2 30 . PRO . 50700 2 31 . ALA . 50700 2 32 . PRO . 50700 2 33 . ASN . 50700 2 34 . MET . 50700 2 35 . LEU . 50700 2 36 . MET . 50700 2 37 . MET . 50700 2 38 . ASP . 50700 2 39 . ARG . 50700 2 40 . VAL . 50700 2 41 . VAL . 50700 2 42 . LYS . 50700 2 43 . MET . 50700 2 44 . THR . 50700 2 45 . GLU . 50700 2 46 . THR . 50700 2 47 . GLY . 50700 2 48 . GLY . 50700 2 49 . ASN . 50700 2 50 . PHE . 50700 2 51 . ASP . 50700 2 52 . LYS . 50700 2 53 . GLY . 50700 2 54 . TYR . 50700 2 55 . VAL . 50700 2 56 . GLU . 50700 2 57 . ALA . 50700 2 58 . GLU . 50700 2 59 . LEU . 50700 2 60 . ASP . 50700 2 61 . ILE . 50700 2 62 . ASN . 50700 2 63 . PRO . 50700 2 64 . ASP . 50700 2 65 . LEU . 50700 2 66 . TRP . 50700 2 67 . PHE . 50700 2 68 . PHE . 50700 2 69 . GLY . 50700 2 70 . CYS . 50700 2 71 . HIS . 50700 2 72 . PHE . 50700 2 73 . ILE . 50700 2 74 . GLY . 50700 2 75 . ASP . 50700 2 76 . PRO . 50700 2 77 . VAL . 50700 2 78 . MET . 50700 2 79 . PRO . 50700 2 80 . GLY . 50700 2 81 . CYS . 50700 2 82 . LEU . 50700 2 83 . GLY . 50700 2 84 . LEU . 50700 2 85 . ASP . 50700 2 86 . ALA . 50700 2 87 . MET . 50700 2 88 . TRP . 50700 2 89 . GLN . 50700 2 90 . LEU . 50700 2 91 . VAL . 50700 2 92 . GLY . 50700 2 93 . PHE . 50700 2 94 . TYR . 50700 2 95 . LEU . 50700 2 96 . GLY . 50700 2 97 . TRP . 50700 2 98 . LEU . 50700 2 99 . GLY . 50700 2 100 . GLY . 50700 2 101 . GLU . 50700 2 102 . GLY . 50700 2 103 . LYS . 50700 2 104 . GLY . 50700 2 105 . ARG . 50700 2 106 . ALA . 50700 2 107 . LEU . 50700 2 108 . GLY . 50700 2 109 . VAL . 50700 2 110 . GLY . 50700 2 111 . GLU . 50700 2 112 . VAL . 50700 2 113 . LYS . 50700 2 114 . PHE . 50700 2 115 . THR . 50700 2 116 . GLY . 50700 2 117 . GLN . 50700 2 118 . VAL . 50700 2 119 . LEU . 50700 2 120 . PRO . 50700 2 121 . THR . 50700 2 122 . ALA . 50700 2 123 . LYS . 50700 2 124 . LYS . 50700 2 125 . VAL . 50700 2 126 . THR . 50700 2 127 . TYR . 50700 2 128 . ARG . 50700 2 129 . ILE . 50700 2 130 . HIS . 50700 2 131 . PHE . 50700 2 132 . LYS . 50700 2 133 . ARG . 50700 2 134 . ILE . 50700 2 135 . VAL . 50700 2 136 . ASN . 50700 2 137 . ARG . 50700 2 138 . ARG . 50700 2 139 . LEU . 50700 2 140 . ILE . 50700 2 141 . MET . 50700 2 142 . GLY . 50700 2 143 . LEU . 50700 2 144 . ALA . 50700 2 145 . ASP . 50700 2 146 . GLY . 50700 2 147 . GLU . 50700 2 148 . VAL . 50700 2 149 . LEU . 50700 2 150 . VAL . 50700 2 151 . ASP . 50700 2 152 . GLY . 50700 2 153 . ARG . 50700 2 154 . LEU . 50700 2 155 . ILE . 50700 2 156 . TYR . 50700 2 157 . THR . 50700 2 158 . ALA . 50700 2 159 . SER . 50700 2 160 . ASP . 50700 2 161 . LEU . 50700 2 162 . LYS . 50700 2 163 . VAL . 50700 2 164 . GLY . 50700 2 165 . LEU . 50700 2 166 . PHE . 50700 2 167 . GLN . 50700 2 168 . ASP . 50700 2 169 . THR . 50700 2 170 . SER . 50700 2 171 . ALA . 50700 2 172 . PHE . 50700 2 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 . MET 1 1 50700 2 . VAL 2 2 50700 2 . ASP 3 3 50700 2 . LYS 4 4 50700 2 . ARG 5 5 50700 2 . GLU 6 6 50700 2 . SER 7 7 50700 2 . TYR 8 8 50700 2 . THR 9 9 50700 2 . LYS 10 10 50700 2 . GLU 11 11 50700 2 . ASP 12 12 50700 2 . LEU 13 13 50700 2 . LEU 14 14 50700 2 . ALA 15 15 50700 2 . SER 16 16 50700 2 . GLY 17 17 50700 2 . ARG 18 18 50700 2 . GLY 19 19 50700 2 . GLU 20 20 50700 2 . LEU 21 21 50700 2 . PHE 22 22 50700 2 . GLY 23 23 50700 2 . ALA 24 24 50700 2 . LYS 25 25 50700 2 . GLY 26 26 50700 2 . PRO 27 27 50700 2 . GLN 28 28 50700 2 . LEU 29 29 50700 2 . PRO 30 30 50700 2 . ALA 31 31 50700 2 . PRO 32 32 50700 2 . ASN 33 33 50700 2 . MET 34 34 50700 2 . LEU 35 35 50700 2 . MET 36 36 50700 2 . MET 37 37 50700 2 . ASP 38 38 50700 2 . ARG 39 39 50700 2 . VAL 40 40 50700 2 . VAL 41 41 50700 2 . LYS 42 42 50700 2 . MET 43 43 50700 2 . THR 44 44 50700 2 . GLU 45 45 50700 2 . THR 46 46 50700 2 . GLY 47 47 50700 2 . GLY 48 48 50700 2 . ASN 49 49 50700 2 . PHE 50 50 50700 2 . ASP 51 51 50700 2 . LYS 52 52 50700 2 . GLY 53 53 50700 2 . TYR 54 54 50700 2 . VAL 55 55 50700 2 . GLU 56 56 50700 2 . ALA 57 57 50700 2 . GLU 58 58 50700 2 . LEU 59 59 50700 2 . ASP 60 60 50700 2 . ILE 61 61 50700 2 . ASN 62 62 50700 2 . PRO 63 63 50700 2 . ASP 64 64 50700 2 . LEU 65 65 50700 2 . TRP 66 66 50700 2 . PHE 67 67 50700 2 . PHE 68 68 50700 2 . GLY 69 69 50700 2 . CYS 70 70 50700 2 . HIS 71 71 50700 2 . PHE 72 72 50700 2 . ILE 73 73 50700 2 . GLY 74 74 50700 2 . ASP 75 75 50700 2 . PRO 76 76 50700 2 . VAL 77 77 50700 2 . MET 78 78 50700 2 . PRO 79 79 50700 2 . GLY 80 80 50700 2 . CYS 81 81 50700 2 . LEU 82 82 50700 2 . GLY 83 83 50700 2 . LEU 84 84 50700 2 . ASP 85 85 50700 2 . ALA 86 86 50700 2 . MET 87 87 50700 2 . TRP 88 88 50700 2 . GLN 89 89 50700 2 . LEU 90 90 50700 2 . VAL 91 91 50700 2 . GLY 92 92 50700 2 . PHE 93 93 50700 2 . TYR 94 94 50700 2 . LEU 95 95 50700 2 . GLY 96 96 50700 2 . TRP 97 97 50700 2 . LEU 98 98 50700 2 . GLY 99 99 50700 2 . GLY 100 100 50700 2 . GLU 101 101 50700 2 . GLY 102 102 50700 2 . LYS 103 103 50700 2 . GLY 104 104 50700 2 . ARG 105 105 50700 2 . ALA 106 106 50700 2 . LEU 107 107 50700 2 . GLY 108 108 50700 2 . VAL 109 109 50700 2 . GLY 110 110 50700 2 . GLU 111 111 50700 2 . VAL 112 112 50700 2 . LYS 113 113 50700 2 . PHE 114 114 50700 2 . THR 115 115 50700 2 . GLY 116 116 50700 2 . GLN 117 117 50700 2 . VAL 118 118 50700 2 . LEU 119 119 50700 2 . PRO 120 120 50700 2 . THR 121 121 50700 2 . ALA 122 122 50700 2 . LYS 123 123 50700 2 . LYS 124 124 50700 2 . VAL 125 125 50700 2 . THR 126 126 50700 2 . TYR 127 127 50700 2 . ARG 128 128 50700 2 . ILE 129 129 50700 2 . HIS 130 130 50700 2 . PHE 131 131 50700 2 . LYS 132 132 50700 2 . ARG 133 133 50700 2 . ILE 134 134 50700 2 . VAL 135 135 50700 2 . ASN 136 136 50700 2 . ARG 137 137 50700 2 . ARG 138 138 50700 2 . LEU 139 139 50700 2 . ILE 140 140 50700 2 . MET 141 141 50700 2 . GLY 142 142 50700 2 . LEU 143 143 50700 2 . ALA 144 144 50700 2 . ASP 145 145 50700 2 . GLY 146 146 50700 2 . GLU 147 147 50700 2 . VAL 148 148 50700 2 . LEU 149 149 50700 2 . VAL 150 150 50700 2 . ASP 151 151 50700 2 . GLY 152 152 50700 2 . ARG 153 153 50700 2 . LEU 154 154 50700 2 . ILE 155 155 50700 2 . TYR 156 156 50700 2 . THR 157 157 50700 2 . ALA 158 158 50700 2 . SER 159 159 50700 2 . ASP 160 160 50700 2 . LEU 161 161 50700 2 . LYS 162 162 50700 2 . VAL 163 163 50700 2 . GLY 164 164 50700 2 . LEU 165 165 50700 2 . PHE 166 166 50700 2 . GLN 167 167 50700 2 . ASP 168 168 50700 2 . THR 169 169 50700 2 . SER 170 170 50700 2 . ALA 171 171 50700 2 . PHE 172 172 50700 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50700 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50700 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50700 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50700 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50700 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50700 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50700 _Sample.ID 1 _Sample.Name 'FabA titration saturated' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of C10-AcpP with FabF, saturated sample' _Sample.Aggregate_sample_number 1 _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 'E. coli C10-Acyl Carrier Protein' '[U-100% 15N; U~90% 2H]' . . 1 $entity_1 . . 0.220 . . uM . . . . 50700 1 2 'E. coli 3-oxoacyl-[acyl-carrier-protein] synthase 2' 'natural abundance' . . 2 $entity_2 . . 1.226 . . mM . . . . 50700 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50700 _Sample.ID 2 _Sample.Name 'FabA titration zero point' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of C10-AcpP with FabA, zero point sample' _Sample.Aggregate_sample_number 1 _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 'E. coli C10-Acyl Carrier Protein' '[U-100% 15N; U~90% 2H]' . . 1 $entity_1 . . 0.220 . . mM . . . . 50700 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50700 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'All titrations' _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 50700 1 pressure 1 . atm 50700 1 temperature 310 . K 50700 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50700 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50700 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50700 _Software.ID 2 _Software.Type . _Software.Name 'NMR Pipe' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50700 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50700 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50700 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50700 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50700 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC C10-AcpP FabA titration saturated' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50700 1 2 '2D 1H-15N HSQC C10-AcpP FabA titration zero point' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50700 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50700 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 50700 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 380.5 external direct 1 . . . . . 50700 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '2D 1H-15N HSQC' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; NMR shifts were derived from previous experiments, utilizing both the entries BMRB 3 of the E. coli AcpP and BMRB 27872 which describes the chemical shifts of another C8 AcpP with a partner protein. ; _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 2 '2D 1H-15N HSQC C10-AcpP FabA titration zero point' . . . 50700 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 3 $software_3 . . 50700 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 2 2 ILE H H 1 8.495 . . . . . . . . 3 I H . 50700 1 2 . 1 . 1 2 2 ILE N N 15 121.464 . . . . . . . . 3 I N . 50700 1 3 . 1 . 1 3 3 GLU H H 1 8.542 . . . . . . . . 4 E H . 50700 1 4 . 1 . 1 3 3 GLU N N 15 118.749 . . . . . . . . 4 E N . 50700 1 5 . 1 . 1 4 4 GLU H H 1 7.795 . . . . . . . . 5 E H . 50700 1 6 . 1 . 1 4 4 GLU N N 15 117.452 . . . . . . . . 5 E N . 50700 1 7 . 1 . 1 5 5 ARG H H 1 8.297 . . . . . . . . 6 R H . 50700 1 8 . 1 . 1 5 5 ARG N N 15 119.935 . . . . . . . . 6 R N . 50700 1 9 . 1 . 1 6 6 VAL H H 1 8.868 . . . . . . . . 7 V H . 50700 1 10 . 1 . 1 6 6 VAL N N 15 119.046 . . . . . . . . 7 V N . 50700 1 11 . 1 . 1 7 7 LYS H H 1 8.166 . . . . . . . . 8 K H . 50700 1 12 . 1 . 1 7 7 LYS N N 15 117.073 . . . . . . . . 8 K N . 50700 1 13 . 1 . 1 8 8 LYS H H 1 8.248 . . . . . . . . 9 K H . 50700 1 14 . 1 . 1 8 8 LYS N N 15 120.269 . . . . . . . . 9 K N . 50700 1 15 . 1 . 1 9 9 ILE H H 1 7.577 . . . . . . . . 10 I H . 50700 1 16 . 1 . 1 9 9 ILE N N 15 119.342 . . . . . . . . 10 I N . 50700 1 17 . 1 . 1 10 10 ILE H H 1 8.302 . . . . . . . . 11 I H . 50700 1 18 . 1 . 1 10 10 ILE N N 15 118.825 . . . . . . . . 11 I N . 50700 1 19 . 1 . 1 11 11 GLY H H 1 8.409 . . . . . . . . 12 G H . 50700 1 20 . 1 . 1 11 11 GLY N N 15 105.229 . . . . . . . . 12 G N . 50700 1 21 . 1 . 1 12 12 GLU H H 1 8.129 . . . . . . . . 13 E H . 50700 1 22 . 1 . 1 12 12 GLU N N 15 120.057 . . . . . . . . 13 E N . 50700 1 23 . 1 . 1 13 13 GLN H H 1 8.393 . . . . . . . . 14 Q H . 50700 1 24 . 1 . 1 13 13 GLN N N 15 117.301 . . . . . . . . 14 Q N . 50700 1 25 . 1 . 1 14 14 LEU H H 1 8.067 . . . . . . . . 15 L H . 50700 1 26 . 1 . 1 14 14 LEU N N 15 113.364 . . . . . . . . 15 L N . 50700 1 27 . 1 . 1 15 15 GLY H H 1 7.748 . . . . . . . . 16 G H . 50700 1 28 . 1 . 1 15 15 GLY N N 15 109.812 . . . . . . . . 16 G N . 50700 1 29 . 1 . 1 16 16 VAL H H 1 7.831 . . . . . . . . 17 V H . 50700 1 30 . 1 . 1 16 16 VAL N N 15 114.519 . . . . . . . . 17 V N . 50700 1 31 . 1 . 1 17 17 LYS H H 1 8.496 . . . . . . . . 18 K H . 50700 1 32 . 1 . 1 17 17 LYS N N 15 123.08 . . . . . . . . 18 K N . 50700 1 33 . 1 . 1 18 18 GLN H H 1 8.76 . . . . . . . . 19 Q H . 50700 1 34 . 1 . 1 18 18 GLN N N 15 122.896 . . . . . . . . 19 Q N . 50700 1 35 . 1 . 1 19 19 GLU H H 1 9.372 . . . . . . . . 20 E H . 50700 1 36 . 1 . 1 19 19 GLU N N 15 116.515 . . . . . . . . 20 E N . 50700 1 37 . 1 . 1 20 20 GLU H H 1 7.826 . . . . . . . . 21 E H . 50700 1 38 . 1 . 1 20 20 GLU N N 15 116.878 . . . . . . . . 21 E N . 50700 1 39 . 1 . 1 21 21 VAL H H 1 7.479 . . . . . . . . 22 V H . 50700 1 40 . 1 . 1 21 21 VAL N N 15 122.337 . . . . . . . . 22 V N . 50700 1 41 . 1 . 1 22 22 THR H H 1 7.253 . . . . . . . . 23 T H . 50700 1 42 . 1 . 1 22 22 THR N N 15 115.408 . . . . . . . . 23 T N . 50700 1 43 . 1 . 1 23 23 ASN H H 1 8.542 . . . . . . . . 24 N H . 50700 1 44 . 1 . 1 23 23 ASN N N 15 118.749 . . . . . . . . 24 N N . 50700 1 45 . 1 . 1 24 24 ASN H H 1 8.045 . . . . . . . . 25 N H . 50700 1 46 . 1 . 1 24 24 ASN N N 15 111.875 . . . . . . . . 25 N N . 50700 1 47 . 1 . 1 25 25 ALA H H 1 7.24 . . . . . . . . 26 A H . 50700 1 48 . 1 . 1 25 25 ALA N N 15 122.891 . . . . . . . . 26 A N . 50700 1 49 . 1 . 1 26 26 SER H H 1 9.866 . . . . . . . . 27 S H . 50700 1 50 . 1 . 1 26 26 SER N N 15 116.837 . . . . . . . . 27 S N . 50700 1 51 . 1 . 1 27 27 PHE H H 1 7.501 . . . . . . . . 28 F H . 50700 1 52 . 1 . 1 27 27 PHE N N 15 124.759 . . . . . . . . 28 F N . 50700 1 53 . 1 . 1 28 28 VAL H H 1 8.707 . . . . . . . . 29 V H . 50700 1 54 . 1 . 1 28 28 VAL N N 15 116.514 . . . . . . . . 29 V N . 50700 1 55 . 1 . 1 29 29 GLU H H 1 8.264 . . . . . . . . 30 E H . 50700 1 56 . 1 . 1 29 29 GLU N N 15 116.808 . . . . . . . . 30 E N . 50700 1 57 . 1 . 1 30 30 ASP H H 1 7.717 . . . . . . . . 31 D H . 50700 1 58 . 1 . 1 30 30 ASP N N 15 113.924 . . . . . . . . 31 D N . 50700 1 59 . 1 . 1 31 31 LEU H H 1 7.318 . . . . . . . . 32 L H . 50700 1 60 . 1 . 1 31 31 LEU N N 15 115.295 . . . . . . . . 32 L N . 50700 1 61 . 1 . 1 32 32 GLY H H 1 7.165 . . . . . . . . 33 G H . 50700 1 62 . 1 . 1 32 32 GLY N N 15 106.34 . . . . . . . . 33 G N . 50700 1 63 . 1 . 1 33 33 ALA H H 1 8.392 . . . . . . . . 34 A H . 50700 1 64 . 1 . 1 33 33 ALA N N 15 122.443 . . . . . . . . 34 A N . 50700 1 65 . 1 . 1 34 34 ASP H H 1 9.259 . . . . . . . . 35 D H . 50700 1 66 . 1 . 1 34 34 ASP N N 15 123.196 . . . . . . . . 35 D N . 50700 1 67 . 1 . 1 35 35 SER H H 1 8.643 . . . . . . . . 36 S H . 50700 1 68 . 1 . 1 35 35 SER N N 15 113.41 . . . . . . . . 36 S N . 50700 1 69 . 1 . 1 36 36 LEU H H 1 8.14 . . . . . . . . 37 L H . 50700 1 70 . 1 . 1 36 36 LEU N N 15 123.745 . . . . . . . . 37 L N . 50700 1 71 . 1 . 1 37 37 ASP H H 1 8.314 . . . . . . . . 38 D H . 50700 1 72 . 1 . 1 37 37 ASP N N 15 119.6 . . . . . . . . 38 D N . 50700 1 73 . 1 . 1 38 38 THR H H 1 8.086 . . . . . . . . 39 T H . 50700 1 74 . 1 . 1 38 38 THR N N 15 111.412 . . . . . . . . 39 T N . 50700 1 75 . 1 . 1 39 39 VAL H H 1 7.196 . . . . . . . . 40 V H . 50700 1 76 . 1 . 1 39 39 VAL N N 15 121.015 . . . . . . . . 40 V N . 50700 1 77 . 1 . 1 40 40 GLU H H 1 7.708 . . . . . . . . 41 E H . 50700 1 78 . 1 . 1 40 40 GLU N N 15 119.277 . . . . . . . . 41 E N . 50700 1 79 . 1 . 1 41 41 LEU H H 1 8.292 . . . . . . . . 42 L H . 50700 1 80 . 1 . 1 41 41 LEU N N 15 121.244 . . . . . . . . 42 L N . 50700 1 81 . 1 . 1 42 42 VAL H H 1 7.887 . . . . . . . . 43 V H . 50700 1 82 . 1 . 1 42 42 VAL N N 15 119.086 . . . . . . . . 43 V N . 50700 1 83 . 1 . 1 43 43 MET H H 1 7.727 . . . . . . . . 44 M H . 50700 1 84 . 1 . 1 43 43 MET N N 15 116.796 . . . . . . . . 44 M N . 50700 1 85 . 1 . 1 44 44 ALA H H 1 8.074 . . . . . . . . 45 A H . 50700 1 86 . 1 . 1 44 44 ALA N N 15 121.217 . . . . . . . . 45 A N . 50700 1 87 . 1 . 1 45 45 LEU H H 1 8.313 . . . . . . . . 46 L H . 50700 1 88 . 1 . 1 45 45 LEU N N 15 120.4 . . . . . . . . 46 L N . 50700 1 89 . 1 . 1 46 46 GLU H H 1 8.723 . . . . . . . . 47 E H . 50700 1 90 . 1 . 1 46 46 GLU N N 15 119.985 . . . . . . . . 47 E N . 50700 1 91 . 1 . 1 47 47 GLU H H 1 7.826 . . . . . . . . 48 E H . 50700 1 92 . 1 . 1 47 47 GLU N N 15 116.878 . . . . . . . . 48 E N . 50700 1 93 . 1 . 1 48 48 GLU H H 1 7.916 . . . . . . . . 49 E H . 50700 1 94 . 1 . 1 48 48 GLU N N 15 119.668 . . . . . . . . 49 E N . 50700 1 95 . 1 . 1 49 49 PHE H H 1 7.682 . . . . . . . . 50 F H . 50700 1 96 . 1 . 1 49 49 PHE N N 15 111.868 . . . . . . . . 50 F N . 50700 1 97 . 1 . 1 50 50 ASP H H 1 7.834 . . . . . . . . 51 D H . 50700 1 98 . 1 . 1 50 50 ASP N N 15 122.335 . . . . . . . . 51 D N . 50700 1 99 . 1 . 1 51 51 THR H H 1 7.98 . . . . . . . . 52 T H . 50700 1 100 . 1 . 1 51 51 THR N N 15 112.08 . . . . . . . . 52 T N . 50700 1 101 . 1 . 1 52 52 GLU H H 1 8.09 . . . . . . . . 53 E H . 50700 1 102 . 1 . 1 52 52 GLU N N 15 122.21 . . . . . . . . 53 E N . 50700 1 103 . 1 . 1 53 53 ILE H H 1 10.05 . . . . . . . . 54 I H . 50700 1 104 . 1 . 1 53 53 ILE N N 15 127.841 . . . . . . . . 54 I N . 50700 1 105 . 1 . 1 55 55 ASP H H 1 8.89 . . . . . . . . 56 D H . 50700 1 106 . 1 . 1 55 55 ASP N N 15 125.59 . . . . . . . . 56 D N . 50700 1 107 . 1 . 1 56 56 GLU H H 1 9.205 . . . . . . . . 57 E H . 50700 1 108 . 1 . 1 56 56 GLU N N 15 116.025 . . . . . . . . 57 E N . 50700 1 109 . 1 . 1 57 57 GLU H H 1 7.144 . . . . . . . . 58 E H . 50700 1 110 . 1 . 1 57 57 GLU N N 15 115.909 . . . . . . . . 58 E N . 50700 1 111 . 1 . 1 58 58 ALA H H 1 8.066 . . . . . . . . 59 A H . 50700 1 112 . 1 . 1 58 58 ALA N N 15 122.969 . . . . . . . . 59 A N . 50700 1 113 . 1 . 1 59 59 GLU H H 1 7.482 . . . . . . . . 60 E H . 50700 1 114 . 1 . 1 59 59 GLU N N 15 111.587 . . . . . . . . 60 E N . 50700 1 115 . 1 . 1 60 60 LYS H H 1 6.959 . . . . . . . . 61 K H . 50700 1 116 . 1 . 1 60 60 LYS N N 15 114.128 . . . . . . . . 61 K N . 50700 1 117 . 1 . 1 61 61 ILE H H 1 7.588 . . . . . . . . 62 I H . 50700 1 118 . 1 . 1 61 61 ILE N N 15 122.924 . . . . . . . . 62 I N . 50700 1 119 . 1 . 1 62 62 THR H H 1 7.98 . . . . . . . . 63 T H . 50700 1 120 . 1 . 1 62 62 THR N N 15 112.08 . . . . . . . . 63 T N . 50700 1 121 . 1 . 1 63 63 THR H H 1 7.192 . . . . . . . . 64 T H . 50700 1 122 . 1 . 1 63 63 THR N N 15 110.027 . . . . . . . . 64 T N . 50700 1 123 . 1 . 1 64 64 VAL H H 1 7.903 . . . . . . . . 65 V H . 50700 1 124 . 1 . 1 64 64 VAL N N 15 121.339 . . . . . . . . 65 V N . 50700 1 125 . 1 . 1 65 65 GLN H H 1 8.682 . . . . . . . . 66 Q H . 50700 1 126 . 1 . 1 65 65 GLN N N 15 117.93 . . . . . . . . 66 Q N . 50700 1 127 . 1 . 1 66 66 ALA H H 1 7.708 . . . . . . . . 67 A H . 50700 1 128 . 1 . 1 66 66 ALA N N 15 119.277 . . . . . . . . 67 A N . 50700 1 129 . 1 . 1 67 67 ALA H H 1 7.907 . . . . . . . . 68 A H . 50700 1 130 . 1 . 1 67 67 ALA N N 15 122.98 . . . . . . . . 68 A N . 50700 1 131 . 1 . 1 68 68 ILE H H 1 8.09 . . . . . . . . 69 I H . 50700 1 132 . 1 . 1 68 68 ILE N N 15 119.221 . . . . . . . . 69 I N . 50700 1 133 . 1 . 1 69 69 ASP H H 1 9.058 . . . . . . . . 70 D H . 50700 1 134 . 1 . 1 69 69 ASP N N 15 119.105 . . . . . . . . 70 D N . 50700 1 135 . 1 . 1 70 70 TYR H H 1 8.123 . . . . . . . . 71 Y H . 50700 1 136 . 1 . 1 70 70 TYR N N 15 121.783 . . . . . . . . 71 Y N . 50700 1 137 . 1 . 1 71 71 ILE H H 1 8.134 . . . . . . . . 72 I H . 50700 1 138 . 1 . 1 71 71 ILE N N 15 120.692 . . . . . . . . 72 I N . 50700 1 139 . 1 . 1 72 72 ASN H H 1 8.801 . . . . . . . . 73 N H . 50700 1 140 . 1 . 1 72 72 ASN N N 15 118.155 . . . . . . . . 73 N N . 50700 1 141 . 1 . 1 73 73 GLY H H 1 7.781 . . . . . . . . 74 G H . 50700 1 142 . 1 . 1 73 73 GLY N N 15 104.699 . . . . . . . . 74 G N . 50700 1 143 . 1 . 1 74 74 HIS H H 1 7.588 . . . . . . . . 75 H H . 50700 1 144 . 1 . 1 74 74 HIS N N 15 118.288 . . . . . . . . 75 H N . 50700 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50700 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '2D 1H-15N HSQC' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; NMR shifts were derived from previous experiments, utilizing both the entries BMRB 3 of the E. coli AcpP and BMRB 27872 which describes the chemical shifts of another C8 AcpP with a partner protein. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC C10-AcpP FabA titration saturated' . . . 50700 2 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 3 $software_3 . . 50700 2 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 2 2 ILE H H 1 8.502 . . . . . . . . 3 I H . 50700 2 2 . 1 . 1 2 2 ILE N N 15 121.308 . . . . . . . . 3 I N . 50700 2 3 . 1 . 1 3 3 GLU H H 1 8.54 . . . . . . . . 4 E H . 50700 2 4 . 1 . 1 3 3 GLU N N 15 118.735 . . . . . . . . 4 E N . 50700 2 5 . 1 . 1 4 4 GLU H H 1 7.79 . . . . . . . . 5 E H . 50700 2 6 . 1 . 1 4 4 GLU N N 15 117.219 . . . . . . . . 5 E N . 50700 2 7 . 1 . 1 5 5 ARG H H 1 8.302 . . . . . . . . 6 R H . 50700 2 8 . 1 . 1 5 5 ARG N N 15 120 . . . . . . . . 6 R N . 50700 2 9 . 1 . 1 6 6 VAL H H 1 8.872 . . . . . . . . 7 V H . 50700 2 10 . 1 . 1 6 6 VAL N N 15 119.037 . . . . . . . . 7 V N . 50700 2 11 . 1 . 1 7 7 LYS H H 1 8.184 . . . . . . . . 8 K H . 50700 2 12 . 1 . 1 7 7 LYS N N 15 117.095 . . . . . . . . 8 K N . 50700 2 13 . 1 . 1 8 8 LYS H H 1 8.233 . . . . . . . . 9 K H . 50700 2 14 . 1 . 1 8 8 LYS N N 15 120.34 . . . . . . . . 9 K N . 50700 2 15 . 1 . 1 9 9 ILE H H 1 7.612 . . . . . . . . 10 I H . 50700 2 16 . 1 . 1 9 9 ILE N N 15 119.366 . . . . . . . . 10 I N . 50700 2 17 . 1 . 1 10 10 ILE H H 1 8.282 . . . . . . . . 11 I H . 50700 2 18 . 1 . 1 10 10 ILE N N 15 118.932 . . . . . . . . 11 I N . 50700 2 19 . 1 . 1 11 11 GLY H H 1 8.405 . . . . . . . . 12 G H . 50700 2 20 . 1 . 1 11 11 GLY N N 15 105.152 . . . . . . . . 12 G N . 50700 2 21 . 1 . 1 12 12 GLU H H 1 8.144 . . . . . . . . 13 E H . 50700 2 22 . 1 . 1 12 12 GLU N N 15 120.058 . . . . . . . . 13 E N . 50700 2 23 . 1 . 1 13 13 GLN H H 1 8.394 . . . . . . . . 14 Q H . 50700 2 24 . 1 . 1 13 13 GLN N N 15 117.237 . . . . . . . . 14 Q N . 50700 2 25 . 1 . 1 14 14 LEU H H 1 8.009 . . . . . . . . 15 L H . 50700 2 26 . 1 . 1 14 14 LEU N N 15 113.115 . . . . . . . . 15 L N . 50700 2 27 . 1 . 1 15 15 GLY H H 1 7.736 . . . . . . . . 16 G H . 50700 2 28 . 1 . 1 15 15 GLY N N 15 109.807 . . . . . . . . 16 G N . 50700 2 29 . 1 . 1 16 16 VAL H H 1 7.807 . . . . . . . . 17 V H . 50700 2 30 . 1 . 1 16 16 VAL N N 15 114.223 . . . . . . . . 17 V N . 50700 2 31 . 1 . 1 17 17 LYS H H 1 8.509 . . . . . . . . 18 K H . 50700 2 32 . 1 . 1 17 17 LYS N N 15 123.008 . . . . . . . . 18 K N . 50700 2 33 . 1 . 1 18 18 GLN H H 1 8.765 . . . . . . . . 19 Q H . 50700 2 34 . 1 . 1 18 18 GLN N N 15 122.818 . . . . . . . . 19 Q N . 50700 2 35 . 1 . 1 19 19 GLU H H 1 9.381 . . . . . . . . 20 E H . 50700 2 36 . 1 . 1 19 19 GLU N N 15 116.579 . . . . . . . . 20 E N . 50700 2 37 . 1 . 1 20 20 GLU H H 1 7.812 . . . . . . . . 21 E H . 50700 2 38 . 1 . 1 20 20 GLU N N 15 116.866 . . . . . . . . 21 E N . 50700 2 39 . 1 . 1 21 21 VAL H H 1 7.487 . . . . . . . . 22 V H . 50700 2 40 . 1 . 1 21 21 VAL N N 15 122.345 . . . . . . . . 22 V N . 50700 2 41 . 1 . 1 22 22 THR H H 1 7.278 . . . . . . . . 23 T H . 50700 2 42 . 1 . 1 22 22 THR N N 15 115.359 . . . . . . . . 23 T N . 50700 2 43 . 1 . 1 23 23 ASN H H 1 8.54 . . . . . . . . 24 N H . 50700 2 44 . 1 . 1 23 23 ASN N N 15 118.735 . . . . . . . . 24 N N . 50700 2 45 . 1 . 1 24 24 ASN H H 1 8.054 . . . . . . . . 25 N H . 50700 2 46 . 1 . 1 24 24 ASN N N 15 111.766 . . . . . . . . 25 N N . 50700 2 47 . 1 . 1 25 25 ALA H H 1 7.266 . . . . . . . . 26 A H . 50700 2 48 . 1 . 1 25 25 ALA N N 15 122.868 . . . . . . . . 26 A N . 50700 2 49 . 1 . 1 26 26 SER H H 1 9.919 . . . . . . . . 27 S H . 50700 2 50 . 1 . 1 26 26 SER N N 15 116.941 . . . . . . . . 27 S N . 50700 2 51 . 1 . 1 27 27 PHE H H 1 7.529 . . . . . . . . 28 F H . 50700 2 52 . 1 . 1 27 27 PHE N N 15 125.278 . . . . . . . . 28 F N . 50700 2 53 . 1 . 1 28 28 VAL H H 1 8.708 . . . . . . . . 29 V H . 50700 2 54 . 1 . 1 28 28 VAL N N 15 116.657 . . . . . . . . 29 V N . 50700 2 55 . 1 . 1 29 29 GLU H H 1 8.284 . . . . . . . . 30 E H . 50700 2 56 . 1 . 1 29 29 GLU N N 15 116.668 . . . . . . . . 30 E N . 50700 2 57 . 1 . 1 30 30 ASP H H 1 7.734 . . . . . . . . 31 D H . 50700 2 58 . 1 . 1 30 30 ASP N N 15 113.674 . . . . . . . . 31 D N . 50700 2 59 . 1 . 1 31 31 LEU H H 1 7.278 . . . . . . . . 32 L H . 50700 2 60 . 1 . 1 31 31 LEU N N 15 115.359 . . . . . . . . 32 L N . 50700 2 61 . 1 . 1 32 32 GLY H H 1 7.214 . . . . . . . . 33 G H . 50700 2 62 . 1 . 1 32 32 GLY N N 15 106.388 . . . . . . . . 33 G N . 50700 2 63 . 1 . 1 33 33 ALA H H 1 8.4 . . . . . . . . 34 A H . 50700 2 64 . 1 . 1 33 33 ALA N N 15 122.548 . . . . . . . . 34 A N . 50700 2 65 . 1 . 1 34 34 ASP H H 1 9.195 . . . . . . . . 35 D H . 50700 2 66 . 1 . 1 34 34 ASP N N 15 122.427 . . . . . . . . 35 D N . 50700 2 67 . 1 . 1 35 35 SER H H 1 8.69 . . . . . . . . 36 S H . 50700 2 68 . 1 . 1 35 35 SER N N 15 112.796 . . . . . . . . 36 S N . 50700 2 69 . 1 . 1 36 36 LEU H H 1 8.086 . . . . . . . . 37 L H . 50700 2 70 . 1 . 1 36 36 LEU N N 15 123.92 . . . . . . . . 37 L N . 50700 2 71 . 1 . 1 37 37 ASP H H 1 8.511 . . . . . . . . 38 D H . 50700 2 72 . 1 . 1 37 37 ASP N N 15 119.702 . . . . . . . . 38 D N . 50700 2 73 . 1 . 1 38 38 THR H H 1 8.116 . . . . . . . . 39 T H . 50700 2 74 . 1 . 1 38 38 THR N N 15 111.123 . . . . . . . . 39 T N . 50700 2 75 . 1 . 1 39 39 VAL H H 1 7.238 . . . . . . . . 40 V H . 50700 2 76 . 1 . 1 39 39 VAL N N 15 121.472 . . . . . . . . 40 V N . 50700 2 77 . 1 . 1 40 40 GLU H H 1 7.723 . . . . . . . . 41 E H . 50700 2 78 . 1 . 1 40 40 GLU N N 15 119.189 . . . . . . . . 41 E N . 50700 2 79 . 1 . 1 41 41 LEU H H 1 8.363 . . . . . . . . 42 L H . 50700 2 80 . 1 . 1 41 41 LEU N N 15 121.115 . . . . . . . . 42 L N . 50700 2 81 . 1 . 1 42 42 VAL H H 1 7.871 . . . . . . . . 43 V H . 50700 2 82 . 1 . 1 42 42 VAL N N 15 118.961 . . . . . . . . 43 V N . 50700 2 83 . 1 . 1 43 43 MET H H 1 7.766 . . . . . . . . 44 M H . 50700 2 84 . 1 . 1 43 43 MET N N 15 117.281 . . . . . . . . 44 M N . 50700 2 85 . 1 . 1 44 44 ALA H H 1 8.165 . . . . . . . . 45 A H . 50700 2 86 . 1 . 1 44 44 ALA N N 15 121.722 . . . . . . . . 45 A N . 50700 2 87 . 1 . 1 45 45 LEU H H 1 8.233 . . . . . . . . 46 L H . 50700 2 88 . 1 . 1 45 45 LEU N N 15 120.34 . . . . . . . . 46 L N . 50700 2 89 . 1 . 1 46 46 GLU H H 1 8.543 . . . . . . . . 47 E H . 50700 2 90 . 1 . 1 46 46 GLU N N 15 119.483 . . . . . . . . 47 E N . 50700 2 91 . 1 . 1 47 47 GLU H H 1 7.812 . . . . . . . . 48 E H . 50700 2 92 . 1 . 1 47 47 GLU N N 15 116.866 . . . . . . . . 48 E N . 50700 2 93 . 1 . 1 48 48 GLU H H 1 7.94 . . . . . . . . 49 E H . 50700 2 94 . 1 . 1 48 48 GLU N N 15 119.578 . . . . . . . . 49 E N . 50700 2 95 . 1 . 1 49 49 PHE H H 1 7.701 . . . . . . . . 50 F H . 50700 2 96 . 1 . 1 49 49 PHE N N 15 111.931 . . . . . . . . 50 F N . 50700 2 97 . 1 . 1 50 50 ASP H H 1 7.806 . . . . . . . . 51 D H . 50700 2 98 . 1 . 1 50 50 ASP N N 15 122.417 . . . . . . . . 51 D N . 50700 2 99 . 1 . 1 51 51 THR H H 1 8.103 . . . . . . . . 52 T H . 50700 2 100 . 1 . 1 51 51 THR N N 15 112.387 . . . . . . . . 52 T N . 50700 2 101 . 1 . 1 52 52 GLU H H 1 8.053 . . . . . . . . 53 E H . 50700 2 102 . 1 . 1 52 52 GLU N N 15 122.146 . . . . . . . . 53 E N . 50700 2 103 . 1 . 1 53 53 ILE H H 1 10.261 . . . . . . . . 54 I H . 50700 2 104 . 1 . 1 53 53 ILE N N 15 128.585 . . . . . . . . 54 I N . 50700 2 105 . 1 . 1 55 55 ASP H H 1 8.941 . . . . . . . . 56 D H . 50700 2 106 . 1 . 1 55 55 ASP N N 15 125.65 . . . . . . . . 56 D N . 50700 2 107 . 1 . 1 56 56 GLU H H 1 9.316 . . . . . . . . 57 E H . 50700 2 108 . 1 . 1 56 56 GLU N N 15 116.328 . . . . . . . . 57 E N . 50700 2 109 . 1 . 1 57 57 GLU H H 1 7.093 . . . . . . . . 58 E H . 50700 2 110 . 1 . 1 57 57 GLU N N 15 115.894 . . . . . . . . 58 E N . 50700 2 111 . 1 . 1 58 58 ALA H H 1 8.236 . . . . . . . . 59 A H . 50700 2 112 . 1 . 1 58 58 ALA N N 15 123.12 . . . . . . . . 59 A N . 50700 2 113 . 1 . 1 59 59 GLU H H 1 7.522 . . . . . . . . 60 E H . 50700 2 114 . 1 . 1 59 59 GLU N N 15 111.922 . . . . . . . . 60 E N . 50700 2 115 . 1 . 1 60 60 LYS H H 1 6.993 . . . . . . . . 61 K H . 50700 2 116 . 1 . 1 60 60 LYS N N 15 114.204 . . . . . . . . 61 K N . 50700 2 117 . 1 . 1 61 61 ILE H H 1 7.56 . . . . . . . . 62 I H . 50700 2 118 . 1 . 1 61 61 ILE N N 15 122.459 . . . . . . . . 62 I N . 50700 2 119 . 1 . 1 62 62 THR H H 1 8.103 . . . . . . . . 63 T H . 50700 2 120 . 1 . 1 62 62 THR N N 15 112.387 . . . . . . . . 63 T N . 50700 2 121 . 1 . 1 63 63 THR H H 1 7.091 . . . . . . . . 64 T H . 50700 2 122 . 1 . 1 63 63 THR N N 15 110.209 . . . . . . . . 64 T N . 50700 2 123 . 1 . 1 64 64 VAL H H 1 7.961 . . . . . . . . 65 V H . 50700 2 124 . 1 . 1 64 64 VAL N N 15 121.079 . . . . . . . . 65 V N . 50700 2 125 . 1 . 1 65 65 GLN H H 1 8.568 . . . . . . . . 66 Q H . 50700 2 126 . 1 . 1 65 65 GLN N N 15 117.784 . . . . . . . . 66 Q N . 50700 2 127 . 1 . 1 66 66 ALA H H 1 7.774 . . . . . . . . 67 A H . 50700 2 128 . 1 . 1 66 66 ALA N N 15 119.229 . . . . . . . . 67 A N . 50700 2 129 . 1 . 1 67 67 ALA H H 1 7.874 . . . . . . . . 68 A H . 50700 2 130 . 1 . 1 67 67 ALA N N 15 122.261 . . . . . . . . 68 A N . 50700 2 131 . 1 . 1 68 68 ILE H H 1 8.044 . . . . . . . . 69 I H . 50700 2 132 . 1 . 1 68 68 ILE N N 15 118.91 . . . . . . . . 69 I N . 50700 2 133 . 1 . 1 69 69 ASP H H 1 9.095 . . . . . . . . 70 D H . 50700 2 134 . 1 . 1 69 69 ASP N N 15 118.972 . . . . . . . . 70 D N . 50700 2 135 . 1 . 1 70 70 TYR H H 1 8.119 . . . . . . . . 71 Y H . 50700 2 136 . 1 . 1 70 70 TYR N N 15 121.503 . . . . . . . . 71 Y N . 50700 2 137 . 1 . 1 71 71 ILE H H 1 8.12 . . . . . . . . 72 I H . 50700 2 138 . 1 . 1 71 71 ILE N N 15 120.913 . . . . . . . . 72 I N . 50700 2 139 . 1 . 1 72 72 ASN H H 1 8.799 . . . . . . . . 73 N H . 50700 2 140 . 1 . 1 72 72 ASN N N 15 118.132 . . . . . . . . 73 N N . 50700 2 141 . 1 . 1 73 73 GLY H H 1 7.765 . . . . . . . . 74 G H . 50700 2 142 . 1 . 1 73 73 GLY N N 15 104.792 . . . . . . . . 74 G N . 50700 2 143 . 1 . 1 74 74 HIS H H 1 7.587 . . . . . . . . 75 H H . 50700 2 144 . 1 . 1 74 74 HIS N N 15 118.428 . . . . . . . . 75 H N . 50700 2 stop_ save_