data_50554 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50554 _Entry.Title ; C8-AcpP FabF titration ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-10 _Entry.Accession_date 2020-11-10 _Entry.Last_release_date 2020-11-10 _Entry.Original_release_date 2020-11-10 _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 . . . . 50554 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50554 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50554 '1H chemical shifts' 144 50554 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 . . 2021-05-18 . original BMRB . 50554 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50559 'Titration of C8-AcpP with the E. coli thioesterase 1 TesA' 50554 BMRB 50560 'Titration of AcpP with the E. coli 3-oxoacyl-[acyl-carrier-protein] reductase FabG' 50554 BMRB 50561 'Titration of C8-AcpP with the E. coli Enoyl-[acyl-carrier-protein] reductase FabI' 50554 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50554 _Citation.ID 1 _Citation.Name . _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 . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 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. . . 50554 1 2 Terra Sztain T. . . . 50554 1 3 Ashay Patel A. . . . 50554 1 4 'D John' Lee D. J. . . 50554 1 5 Megan Young M. A. . . 50554 1 6 Ruben Abagyan R. . . . 50554 1 7 Michael Burkart M. D. . . 50554 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50554 _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 ; The octanoyl pantethenamide probe was loaded overnight in a chemoenzymatic reaction to the serine 36 of AcpP. ; _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' . 50554 1 2 FabF 2 $entity_2 . . no native no yes . 'Titrated partner protein' . 50554 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' 50554 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50554 _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 ; MSTIEERVKKIIGEQLGVKQ EEVTNNASFVEDLGADSLDT VELVMALEEEFDTEIPDEEA EKITTVQAAIDYINGHQA ; _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 78 _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 0 MET . 50554 1 2 1 SER . 50554 1 3 2 THR . 50554 1 4 3 ILE . 50554 1 5 4 GLU . 50554 1 6 5 GLU . 50554 1 7 6 ARG . 50554 1 8 7 VAL . 50554 1 9 8 LYS . 50554 1 10 9 LYS . 50554 1 11 10 ILE . 50554 1 12 11 ILE . 50554 1 13 12 GLY . 50554 1 14 13 GLU . 50554 1 15 14 GLN . 50554 1 16 15 LEU . 50554 1 17 16 GLY . 50554 1 18 17 VAL . 50554 1 19 18 LYS . 50554 1 20 19 GLN . 50554 1 21 20 GLU . 50554 1 22 21 GLU . 50554 1 23 22 VAL . 50554 1 24 23 THR . 50554 1 25 24 ASN . 50554 1 26 25 ASN . 50554 1 27 26 ALA . 50554 1 28 27 SER . 50554 1 29 28 PHE . 50554 1 30 29 VAL . 50554 1 31 30 GLU . 50554 1 32 31 ASP . 50554 1 33 32 LEU . 50554 1 34 33 GLY . 50554 1 35 34 ALA . 50554 1 36 35 ASP . 50554 1 37 36 SER . 50554 1 38 37 LEU . 50554 1 39 38 ASP . 50554 1 40 39 THR . 50554 1 41 40 VAL . 50554 1 42 41 GLU . 50554 1 43 42 LEU . 50554 1 44 43 VAL . 50554 1 45 44 MET . 50554 1 46 45 ALA . 50554 1 47 46 LEU . 50554 1 48 47 GLU . 50554 1 49 48 GLU . 50554 1 50 49 GLU . 50554 1 51 50 PHE . 50554 1 52 51 ASP . 50554 1 53 52 THR . 50554 1 54 53 GLU . 50554 1 55 54 ILE . 50554 1 56 55 PRO . 50554 1 57 56 ASP . 50554 1 58 57 GLU . 50554 1 59 58 GLU . 50554 1 60 59 ALA . 50554 1 61 60 GLU . 50554 1 62 61 LYS . 50554 1 63 62 ILE . 50554 1 64 63 THR . 50554 1 65 64 THR . 50554 1 66 65 VAL . 50554 1 67 66 GLN . 50554 1 68 67 ALA . 50554 1 69 68 ALA . 50554 1 70 69 ILE . 50554 1 71 70 ASP . 50554 1 72 71 TYR . 50554 1 73 72 ILE . 50554 1 74 73 ASN . 50554 1 75 74 GLY . 50554 1 76 75 HIS . 50554 1 77 76 GLN . 50554 1 78 77 ALA . 50554 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 . MET 1 1 50554 1 . SER 2 2 50554 1 . THR 3 3 50554 1 . ILE 4 4 50554 1 . GLU 5 5 50554 1 . GLU 6 6 50554 1 . ARG 7 7 50554 1 . VAL 8 8 50554 1 . LYS 9 9 50554 1 . LYS 10 10 50554 1 . ILE 11 11 50554 1 . ILE 12 12 50554 1 . GLY 13 13 50554 1 . GLU 14 14 50554 1 . GLN 15 15 50554 1 . LEU 16 16 50554 1 . GLY 17 17 50554 1 . VAL 18 18 50554 1 . LYS 19 19 50554 1 . GLN 20 20 50554 1 . GLU 21 21 50554 1 . GLU 22 22 50554 1 . VAL 23 23 50554 1 . THR 24 24 50554 1 . ASN 25 25 50554 1 . ASN 26 26 50554 1 . ALA 27 27 50554 1 . SER 28 28 50554 1 . PHE 29 29 50554 1 . VAL 30 30 50554 1 . GLU 31 31 50554 1 . ASP 32 32 50554 1 . LEU 33 33 50554 1 . GLY 34 34 50554 1 . ALA 35 35 50554 1 . ASP 36 36 50554 1 . SER 37 37 50554 1 . LEU 38 38 50554 1 . ASP 39 39 50554 1 . THR 40 40 50554 1 . VAL 41 41 50554 1 . GLU 42 42 50554 1 . LEU 43 43 50554 1 . VAL 44 44 50554 1 . MET 45 45 50554 1 . ALA 46 46 50554 1 . LEU 47 47 50554 1 . GLU 48 48 50554 1 . GLU 49 49 50554 1 . GLU 50 50 50554 1 . PHE 51 51 50554 1 . ASP 52 52 50554 1 . THR 53 53 50554 1 . GLU 54 54 50554 1 . ILE 55 55 50554 1 . PRO 56 56 50554 1 . ASP 57 57 50554 1 . GLU 58 58 50554 1 . GLU 59 59 50554 1 . ALA 60 60 50554 1 . GLU 61 61 50554 1 . LYS 62 62 50554 1 . ILE 63 63 50554 1 . THR 64 64 50554 1 . THR 65 65 50554 1 . VAL 66 66 50554 1 . GLN 67 67 50554 1 . ALA 68 68 50554 1 . ALA 69 69 50554 1 . ILE 70 70 50554 1 . ASP 71 71 50554 1 . TYR 72 72 50554 1 . ILE 73 73 50554 1 . ASN 74 74 50554 1 . GLY 75 75 50554 1 . HIS 76 76 50554 1 . GLN 77 77 50554 1 . ALA 78 78 50554 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50554 _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 ; MSKRRVVVTGLGMLSPVGNT VESTWKALLAGQSGISLIDH FDTSAYATKFAGLVKDFNCE DIISRKEQRKMDAFIQYGIV AGVQAMQDSGLEITEENATR IGAAIGSGIGGLGLIEENHT SLMNGGPRKISPFFVPSTIV NMVAGHLTIMYGLRGPSISI ATACTSGVHNIGHAARIIAY GDADVMVAGGAEKASTPLGV GGFGAARALSTRNDNPQAAS RPWDKERDGFVLGDGAGMLV LEEYEHAKKRGAKIYAELVG FGMSSDAYHMTSPPENGAGA ALAMANALRDAGIEASQIGY VNAHGTSTPAGDKAEAQAVK TIFGEAASRVLVSSTKSMTG HLLGAAGAVESIYSILALRD QAVPPTINLDNPDEGCDLDF VPHEARQVSGMEYTLCNSFG FGGTNGSLIFKKI ; _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 413 _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 . 50554 2 2 . SER . 50554 2 3 . LYS . 50554 2 4 . ARG . 50554 2 5 . ARG . 50554 2 6 . VAL . 50554 2 7 . VAL . 50554 2 8 . VAL . 50554 2 9 . THR . 50554 2 10 . GLY . 50554 2 11 . LEU . 50554 2 12 . GLY . 50554 2 13 . MET . 50554 2 14 . LEU . 50554 2 15 . SER . 50554 2 16 . PRO . 50554 2 17 . VAL . 50554 2 18 . GLY . 50554 2 19 . ASN . 50554 2 20 . THR . 50554 2 21 . VAL . 50554 2 22 . GLU . 50554 2 23 . SER . 50554 2 24 . THR . 50554 2 25 . TRP . 50554 2 26 . LYS . 50554 2 27 . ALA . 50554 2 28 . LEU . 50554 2 29 . LEU . 50554 2 30 . ALA . 50554 2 31 . GLY . 50554 2 32 . GLN . 50554 2 33 . SER . 50554 2 34 . GLY . 50554 2 35 . ILE . 50554 2 36 . SER . 50554 2 37 . LEU . 50554 2 38 . ILE . 50554 2 39 . ASP . 50554 2 40 . HIS . 50554 2 41 . PHE . 50554 2 42 . ASP . 50554 2 43 . THR . 50554 2 44 . SER . 50554 2 45 . ALA . 50554 2 46 . TYR . 50554 2 47 . ALA . 50554 2 48 . THR . 50554 2 49 . LYS . 50554 2 50 . PHE . 50554 2 51 . ALA . 50554 2 52 . GLY . 50554 2 53 . LEU . 50554 2 54 . VAL . 50554 2 55 . LYS . 50554 2 56 . ASP . 50554 2 57 . PHE . 50554 2 58 . ASN . 50554 2 59 . CYS . 50554 2 60 . GLU . 50554 2 61 . ASP . 50554 2 62 . ILE . 50554 2 63 . ILE . 50554 2 64 . SER . 50554 2 65 . ARG . 50554 2 66 . LYS . 50554 2 67 . GLU . 50554 2 68 . GLN . 50554 2 69 . ARG . 50554 2 70 . LYS . 50554 2 71 . MET . 50554 2 72 . ASP . 50554 2 73 . ALA . 50554 2 74 . PHE . 50554 2 75 . ILE . 50554 2 76 . GLN . 50554 2 77 . TYR . 50554 2 78 . GLY . 50554 2 79 . ILE . 50554 2 80 . VAL . 50554 2 81 . ALA . 50554 2 82 . GLY . 50554 2 83 . VAL . 50554 2 84 . GLN . 50554 2 85 . ALA . 50554 2 86 . MET . 50554 2 87 . GLN . 50554 2 88 . ASP . 50554 2 89 . SER . 50554 2 90 . GLY . 50554 2 91 . LEU . 50554 2 92 . GLU . 50554 2 93 . ILE . 50554 2 94 . THR . 50554 2 95 . GLU . 50554 2 96 . GLU . 50554 2 97 . ASN . 50554 2 98 . ALA . 50554 2 99 . THR . 50554 2 100 . ARG . 50554 2 101 . ILE . 50554 2 102 . GLY . 50554 2 103 . ALA . 50554 2 104 . ALA . 50554 2 105 . ILE . 50554 2 106 . GLY . 50554 2 107 . SER . 50554 2 108 . GLY . 50554 2 109 . ILE . 50554 2 110 . GLY . 50554 2 111 . GLY . 50554 2 112 . LEU . 50554 2 113 . GLY . 50554 2 114 . LEU . 50554 2 115 . ILE . 50554 2 116 . GLU . 50554 2 117 . GLU . 50554 2 118 . ASN . 50554 2 119 . HIS . 50554 2 120 . THR . 50554 2 121 . SER . 50554 2 122 . LEU . 50554 2 123 . MET . 50554 2 124 . ASN . 50554 2 125 . GLY . 50554 2 126 . GLY . 50554 2 127 . PRO . 50554 2 128 . ARG . 50554 2 129 . LYS . 50554 2 130 . ILE . 50554 2 131 . SER . 50554 2 132 . PRO . 50554 2 133 . PHE . 50554 2 134 . PHE . 50554 2 135 . VAL . 50554 2 136 . PRO . 50554 2 137 . SER . 50554 2 138 . THR . 50554 2 139 . ILE . 50554 2 140 . VAL . 50554 2 141 . ASN . 50554 2 142 . MET . 50554 2 143 . VAL . 50554 2 144 . ALA . 50554 2 145 . GLY . 50554 2 146 . HIS . 50554 2 147 . LEU . 50554 2 148 . THR . 50554 2 149 . ILE . 50554 2 150 . MET . 50554 2 151 . TYR . 50554 2 152 . GLY . 50554 2 153 . LEU . 50554 2 154 . ARG . 50554 2 155 . GLY . 50554 2 156 . PRO . 50554 2 157 . SER . 50554 2 158 . ILE . 50554 2 159 . SER . 50554 2 160 . ILE . 50554 2 161 . ALA . 50554 2 162 . THR . 50554 2 163 . ALA . 50554 2 164 . CYS . 50554 2 165 . THR . 50554 2 166 . SER . 50554 2 167 . GLY . 50554 2 168 . VAL . 50554 2 169 . HIS . 50554 2 170 . ASN . 50554 2 171 . ILE . 50554 2 172 . GLY . 50554 2 173 . HIS . 50554 2 174 . ALA . 50554 2 175 . ALA . 50554 2 176 . ARG . 50554 2 177 . ILE . 50554 2 178 . ILE . 50554 2 179 . ALA . 50554 2 180 . TYR . 50554 2 181 . GLY . 50554 2 182 . ASP . 50554 2 183 . ALA . 50554 2 184 . ASP . 50554 2 185 . VAL . 50554 2 186 . MET . 50554 2 187 . VAL . 50554 2 188 . ALA . 50554 2 189 . GLY . 50554 2 190 . GLY . 50554 2 191 . ALA . 50554 2 192 . GLU . 50554 2 193 . LYS . 50554 2 194 . ALA . 50554 2 195 . SER . 50554 2 196 . THR . 50554 2 197 . PRO . 50554 2 198 . LEU . 50554 2 199 . GLY . 50554 2 200 . VAL . 50554 2 201 . GLY . 50554 2 202 . GLY . 50554 2 203 . PHE . 50554 2 204 . GLY . 50554 2 205 . ALA . 50554 2 206 . ALA . 50554 2 207 . ARG . 50554 2 208 . ALA . 50554 2 209 . LEU . 50554 2 210 . SER . 50554 2 211 . THR . 50554 2 212 . ARG . 50554 2 213 . ASN . 50554 2 214 . ASP . 50554 2 215 . ASN . 50554 2 216 . PRO . 50554 2 217 . GLN . 50554 2 218 . ALA . 50554 2 219 . ALA . 50554 2 220 . SER . 50554 2 221 . ARG . 50554 2 222 . PRO . 50554 2 223 . TRP . 50554 2 224 . ASP . 50554 2 225 . LYS . 50554 2 226 . GLU . 50554 2 227 . ARG . 50554 2 228 . ASP . 50554 2 229 . GLY . 50554 2 230 . PHE . 50554 2 231 . VAL . 50554 2 232 . LEU . 50554 2 233 . GLY . 50554 2 234 . ASP . 50554 2 235 . GLY . 50554 2 236 . ALA . 50554 2 237 . GLY . 50554 2 238 . MET . 50554 2 239 . LEU . 50554 2 240 . VAL . 50554 2 241 . LEU . 50554 2 242 . GLU . 50554 2 243 . GLU . 50554 2 244 . TYR . 50554 2 245 . GLU . 50554 2 246 . HIS . 50554 2 247 . ALA . 50554 2 248 . LYS . 50554 2 249 . LYS . 50554 2 250 . ARG . 50554 2 251 . GLY . 50554 2 252 . ALA . 50554 2 253 . LYS . 50554 2 254 . ILE . 50554 2 255 . TYR . 50554 2 256 . ALA . 50554 2 257 . GLU . 50554 2 258 . LEU . 50554 2 259 . VAL . 50554 2 260 . GLY . 50554 2 261 . PHE . 50554 2 262 . GLY . 50554 2 263 . MET . 50554 2 264 . SER . 50554 2 265 . SER . 50554 2 266 . ASP . 50554 2 267 . ALA . 50554 2 268 . TYR . 50554 2 269 . HIS . 50554 2 270 . MET . 50554 2 271 . THR . 50554 2 272 . SER . 50554 2 273 . PRO . 50554 2 274 . PRO . 50554 2 275 . GLU . 50554 2 276 . ASN . 50554 2 277 . GLY . 50554 2 278 . ALA . 50554 2 279 . GLY . 50554 2 280 . ALA . 50554 2 281 . ALA . 50554 2 282 . LEU . 50554 2 283 . ALA . 50554 2 284 . MET . 50554 2 285 . ALA . 50554 2 286 . ASN . 50554 2 287 . ALA . 50554 2 288 . LEU . 50554 2 289 . ARG . 50554 2 290 . ASP . 50554 2 291 . ALA . 50554 2 292 . GLY . 50554 2 293 . ILE . 50554 2 294 . GLU . 50554 2 295 . ALA . 50554 2 296 . SER . 50554 2 297 . GLN . 50554 2 298 . ILE . 50554 2 299 . GLY . 50554 2 300 . TYR . 50554 2 301 . VAL . 50554 2 302 . ASN . 50554 2 303 . ALA . 50554 2 304 . HIS . 50554 2 305 . GLY . 50554 2 306 . THR . 50554 2 307 . SER . 50554 2 308 . THR . 50554 2 309 . PRO . 50554 2 310 . ALA . 50554 2 311 . GLY . 50554 2 312 . ASP . 50554 2 313 . LYS . 50554 2 314 . ALA . 50554 2 315 . GLU . 50554 2 316 . ALA . 50554 2 317 . GLN . 50554 2 318 . ALA . 50554 2 319 . VAL . 50554 2 320 . LYS . 50554 2 321 . THR . 50554 2 322 . ILE . 50554 2 323 . PHE . 50554 2 324 . GLY . 50554 2 325 . GLU . 50554 2 326 . ALA . 50554 2 327 . ALA . 50554 2 328 . SER . 50554 2 329 . ARG . 50554 2 330 . VAL . 50554 2 331 . LEU . 50554 2 332 . VAL . 50554 2 333 . SER . 50554 2 334 . SER . 50554 2 335 . THR . 50554 2 336 . LYS . 50554 2 337 . SER . 50554 2 338 . MET . 50554 2 339 . THR . 50554 2 340 . GLY . 50554 2 341 . HIS . 50554 2 342 . LEU . 50554 2 343 . LEU . 50554 2 344 . GLY . 50554 2 345 . ALA . 50554 2 346 . ALA . 50554 2 347 . GLY . 50554 2 348 . ALA . 50554 2 349 . VAL . 50554 2 350 . GLU . 50554 2 351 . SER . 50554 2 352 . ILE . 50554 2 353 . TYR . 50554 2 354 . SER . 50554 2 355 . ILE . 50554 2 356 . LEU . 50554 2 357 . ALA . 50554 2 358 . LEU . 50554 2 359 . ARG . 50554 2 360 . ASP . 50554 2 361 . GLN . 50554 2 362 . ALA . 50554 2 363 . VAL . 50554 2 364 . PRO . 50554 2 365 . PRO . 50554 2 366 . THR . 50554 2 367 . ILE . 50554 2 368 . ASN . 50554 2 369 . LEU . 50554 2 370 . ASP . 50554 2 371 . ASN . 50554 2 372 . PRO . 50554 2 373 . ASP . 50554 2 374 . GLU . 50554 2 375 . GLY . 50554 2 376 . CYS . 50554 2 377 . ASP . 50554 2 378 . LEU . 50554 2 379 . ASP . 50554 2 380 . PHE . 50554 2 381 . VAL . 50554 2 382 . PRO . 50554 2 383 . HIS . 50554 2 384 . GLU . 50554 2 385 . ALA . 50554 2 386 . ARG . 50554 2 387 . GLN . 50554 2 388 . VAL . 50554 2 389 . SER . 50554 2 390 . GLY . 50554 2 391 . MET . 50554 2 392 . GLU . 50554 2 393 . TYR . 50554 2 394 . THR . 50554 2 395 . LEU . 50554 2 396 . CYS . 50554 2 397 . ASN . 50554 2 398 . SER . 50554 2 399 . PHE . 50554 2 400 . GLY . 50554 2 401 . PHE . 50554 2 402 . GLY . 50554 2 403 . GLY . 50554 2 404 . THR . 50554 2 405 . ASN . 50554 2 406 . GLY . 50554 2 407 . SER . 50554 2 408 . LEU . 50554 2 409 . ILE . 50554 2 410 . PHE . 50554 2 411 . LYS . 50554 2 412 . LYS . 50554 2 413 . ILE . 50554 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 50554 2 . SER 2 2 50554 2 . LYS 3 3 50554 2 . ARG 4 4 50554 2 . ARG 5 5 50554 2 . VAL 6 6 50554 2 . VAL 7 7 50554 2 . VAL 8 8 50554 2 . THR 9 9 50554 2 . GLY 10 10 50554 2 . LEU 11 11 50554 2 . GLY 12 12 50554 2 . MET 13 13 50554 2 . LEU 14 14 50554 2 . SER 15 15 50554 2 . PRO 16 16 50554 2 . VAL 17 17 50554 2 . GLY 18 18 50554 2 . ASN 19 19 50554 2 . THR 20 20 50554 2 . VAL 21 21 50554 2 . GLU 22 22 50554 2 . SER 23 23 50554 2 . THR 24 24 50554 2 . TRP 25 25 50554 2 . LYS 26 26 50554 2 . ALA 27 27 50554 2 . LEU 28 28 50554 2 . LEU 29 29 50554 2 . ALA 30 30 50554 2 . GLY 31 31 50554 2 . GLN 32 32 50554 2 . SER 33 33 50554 2 . GLY 34 34 50554 2 . ILE 35 35 50554 2 . SER 36 36 50554 2 . LEU 37 37 50554 2 . ILE 38 38 50554 2 . ASP 39 39 50554 2 . HIS 40 40 50554 2 . PHE 41 41 50554 2 . ASP 42 42 50554 2 . THR 43 43 50554 2 . SER 44 44 50554 2 . ALA 45 45 50554 2 . TYR 46 46 50554 2 . ALA 47 47 50554 2 . THR 48 48 50554 2 . LYS 49 49 50554 2 . PHE 50 50 50554 2 . ALA 51 51 50554 2 . GLY 52 52 50554 2 . LEU 53 53 50554 2 . VAL 54 54 50554 2 . LYS 55 55 50554 2 . ASP 56 56 50554 2 . PHE 57 57 50554 2 . ASN 58 58 50554 2 . CYS 59 59 50554 2 . GLU 60 60 50554 2 . ASP 61 61 50554 2 . ILE 62 62 50554 2 . ILE 63 63 50554 2 . SER 64 64 50554 2 . ARG 65 65 50554 2 . LYS 66 66 50554 2 . GLU 67 67 50554 2 . GLN 68 68 50554 2 . ARG 69 69 50554 2 . LYS 70 70 50554 2 . MET 71 71 50554 2 . ASP 72 72 50554 2 . ALA 73 73 50554 2 . PHE 74 74 50554 2 . ILE 75 75 50554 2 . GLN 76 76 50554 2 . TYR 77 77 50554 2 . GLY 78 78 50554 2 . ILE 79 79 50554 2 . VAL 80 80 50554 2 . ALA 81 81 50554 2 . GLY 82 82 50554 2 . VAL 83 83 50554 2 . GLN 84 84 50554 2 . ALA 85 85 50554 2 . MET 86 86 50554 2 . GLN 87 87 50554 2 . ASP 88 88 50554 2 . SER 89 89 50554 2 . GLY 90 90 50554 2 . LEU 91 91 50554 2 . GLU 92 92 50554 2 . ILE 93 93 50554 2 . THR 94 94 50554 2 . GLU 95 95 50554 2 . GLU 96 96 50554 2 . ASN 97 97 50554 2 . ALA 98 98 50554 2 . THR 99 99 50554 2 . ARG 100 100 50554 2 . ILE 101 101 50554 2 . GLY 102 102 50554 2 . ALA 103 103 50554 2 . ALA 104 104 50554 2 . ILE 105 105 50554 2 . GLY 106 106 50554 2 . SER 107 107 50554 2 . GLY 108 108 50554 2 . ILE 109 109 50554 2 . GLY 110 110 50554 2 . GLY 111 111 50554 2 . LEU 112 112 50554 2 . GLY 113 113 50554 2 . LEU 114 114 50554 2 . ILE 115 115 50554 2 . GLU 116 116 50554 2 . GLU 117 117 50554 2 . ASN 118 118 50554 2 . HIS 119 119 50554 2 . THR 120 120 50554 2 . SER 121 121 50554 2 . LEU 122 122 50554 2 . MET 123 123 50554 2 . ASN 124 124 50554 2 . GLY 125 125 50554 2 . GLY 126 126 50554 2 . PRO 127 127 50554 2 . ARG 128 128 50554 2 . LYS 129 129 50554 2 . ILE 130 130 50554 2 . SER 131 131 50554 2 . PRO 132 132 50554 2 . PHE 133 133 50554 2 . PHE 134 134 50554 2 . VAL 135 135 50554 2 . PRO 136 136 50554 2 . SER 137 137 50554 2 . THR 138 138 50554 2 . ILE 139 139 50554 2 . VAL 140 140 50554 2 . ASN 141 141 50554 2 . MET 142 142 50554 2 . VAL 143 143 50554 2 . ALA 144 144 50554 2 . GLY 145 145 50554 2 . HIS 146 146 50554 2 . LEU 147 147 50554 2 . THR 148 148 50554 2 . ILE 149 149 50554 2 . MET 150 150 50554 2 . TYR 151 151 50554 2 . GLY 152 152 50554 2 . LEU 153 153 50554 2 . ARG 154 154 50554 2 . GLY 155 155 50554 2 . PRO 156 156 50554 2 . SER 157 157 50554 2 . ILE 158 158 50554 2 . SER 159 159 50554 2 . ILE 160 160 50554 2 . ALA 161 161 50554 2 . THR 162 162 50554 2 . ALA 163 163 50554 2 . CYS 164 164 50554 2 . THR 165 165 50554 2 . SER 166 166 50554 2 . GLY 167 167 50554 2 . VAL 168 168 50554 2 . HIS 169 169 50554 2 . ASN 170 170 50554 2 . ILE 171 171 50554 2 . GLY 172 172 50554 2 . HIS 173 173 50554 2 . ALA 174 174 50554 2 . ALA 175 175 50554 2 . ARG 176 176 50554 2 . ILE 177 177 50554 2 . ILE 178 178 50554 2 . ALA 179 179 50554 2 . TYR 180 180 50554 2 . GLY 181 181 50554 2 . ASP 182 182 50554 2 . ALA 183 183 50554 2 . ASP 184 184 50554 2 . VAL 185 185 50554 2 . MET 186 186 50554 2 . VAL 187 187 50554 2 . ALA 188 188 50554 2 . GLY 189 189 50554 2 . GLY 190 190 50554 2 . ALA 191 191 50554 2 . GLU 192 192 50554 2 . LYS 193 193 50554 2 . ALA 194 194 50554 2 . SER 195 195 50554 2 . THR 196 196 50554 2 . PRO 197 197 50554 2 . LEU 198 198 50554 2 . GLY 199 199 50554 2 . VAL 200 200 50554 2 . GLY 201 201 50554 2 . GLY 202 202 50554 2 . PHE 203 203 50554 2 . GLY 204 204 50554 2 . ALA 205 205 50554 2 . ALA 206 206 50554 2 . ARG 207 207 50554 2 . ALA 208 208 50554 2 . LEU 209 209 50554 2 . SER 210 210 50554 2 . THR 211 211 50554 2 . ARG 212 212 50554 2 . ASN 213 213 50554 2 . ASP 214 214 50554 2 . ASN 215 215 50554 2 . PRO 216 216 50554 2 . GLN 217 217 50554 2 . ALA 218 218 50554 2 . ALA 219 219 50554 2 . SER 220 220 50554 2 . ARG 221 221 50554 2 . PRO 222 222 50554 2 . TRP 223 223 50554 2 . ASP 224 224 50554 2 . LYS 225 225 50554 2 . GLU 226 226 50554 2 . ARG 227 227 50554 2 . ASP 228 228 50554 2 . GLY 229 229 50554 2 . PHE 230 230 50554 2 . VAL 231 231 50554 2 . LEU 232 232 50554 2 . GLY 233 233 50554 2 . ASP 234 234 50554 2 . GLY 235 235 50554 2 . ALA 236 236 50554 2 . GLY 237 237 50554 2 . MET 238 238 50554 2 . LEU 239 239 50554 2 . VAL 240 240 50554 2 . LEU 241 241 50554 2 . GLU 242 242 50554 2 . GLU 243 243 50554 2 . TYR 244 244 50554 2 . GLU 245 245 50554 2 . HIS 246 246 50554 2 . ALA 247 247 50554 2 . LYS 248 248 50554 2 . LYS 249 249 50554 2 . ARG 250 250 50554 2 . GLY 251 251 50554 2 . ALA 252 252 50554 2 . LYS 253 253 50554 2 . ILE 254 254 50554 2 . TYR 255 255 50554 2 . ALA 256 256 50554 2 . GLU 257 257 50554 2 . LEU 258 258 50554 2 . VAL 259 259 50554 2 . GLY 260 260 50554 2 . PHE 261 261 50554 2 . GLY 262 262 50554 2 . MET 263 263 50554 2 . SER 264 264 50554 2 . SER 265 265 50554 2 . ASP 266 266 50554 2 . ALA 267 267 50554 2 . TYR 268 268 50554 2 . HIS 269 269 50554 2 . MET 270 270 50554 2 . THR 271 271 50554 2 . SER 272 272 50554 2 . PRO 273 273 50554 2 . PRO 274 274 50554 2 . GLU 275 275 50554 2 . ASN 276 276 50554 2 . GLY 277 277 50554 2 . ALA 278 278 50554 2 . GLY 279 279 50554 2 . ALA 280 280 50554 2 . ALA 281 281 50554 2 . LEU 282 282 50554 2 . ALA 283 283 50554 2 . MET 284 284 50554 2 . ALA 285 285 50554 2 . ASN 286 286 50554 2 . ALA 287 287 50554 2 . LEU 288 288 50554 2 . ARG 289 289 50554 2 . ASP 290 290 50554 2 . ALA 291 291 50554 2 . GLY 292 292 50554 2 . ILE 293 293 50554 2 . GLU 294 294 50554 2 . ALA 295 295 50554 2 . SER 296 296 50554 2 . GLN 297 297 50554 2 . ILE 298 298 50554 2 . GLY 299 299 50554 2 . TYR 300 300 50554 2 . VAL 301 301 50554 2 . ASN 302 302 50554 2 . ALA 303 303 50554 2 . HIS 304 304 50554 2 . GLY 305 305 50554 2 . THR 306 306 50554 2 . SER 307 307 50554 2 . THR 308 308 50554 2 . PRO 309 309 50554 2 . ALA 310 310 50554 2 . GLY 311 311 50554 2 . ASP 312 312 50554 2 . LYS 313 313 50554 2 . ALA 314 314 50554 2 . GLU 315 315 50554 2 . ALA 316 316 50554 2 . GLN 317 317 50554 2 . ALA 318 318 50554 2 . VAL 319 319 50554 2 . LYS 320 320 50554 2 . THR 321 321 50554 2 . ILE 322 322 50554 2 . PHE 323 323 50554 2 . GLY 324 324 50554 2 . GLU 325 325 50554 2 . ALA 326 326 50554 2 . ALA 327 327 50554 2 . SER 328 328 50554 2 . ARG 329 329 50554 2 . VAL 330 330 50554 2 . LEU 331 331 50554 2 . VAL 332 332 50554 2 . SER 333 333 50554 2 . SER 334 334 50554 2 . THR 335 335 50554 2 . LYS 336 336 50554 2 . SER 337 337 50554 2 . MET 338 338 50554 2 . THR 339 339 50554 2 . GLY 340 340 50554 2 . HIS 341 341 50554 2 . LEU 342 342 50554 2 . LEU 343 343 50554 2 . GLY 344 344 50554 2 . ALA 345 345 50554 2 . ALA 346 346 50554 2 . GLY 347 347 50554 2 . ALA 348 348 50554 2 . VAL 349 349 50554 2 . GLU 350 350 50554 2 . SER 351 351 50554 2 . ILE 352 352 50554 2 . TYR 353 353 50554 2 . SER 354 354 50554 2 . ILE 355 355 50554 2 . LEU 356 356 50554 2 . ALA 357 357 50554 2 . LEU 358 358 50554 2 . ARG 359 359 50554 2 . ASP 360 360 50554 2 . GLN 361 361 50554 2 . ALA 362 362 50554 2 . VAL 363 363 50554 2 . PRO 364 364 50554 2 . PRO 365 365 50554 2 . THR 366 366 50554 2 . ILE 367 367 50554 2 . ASN 368 368 50554 2 . LEU 369 369 50554 2 . ASP 370 370 50554 2 . ASN 371 371 50554 2 . PRO 372 372 50554 2 . ASP 373 373 50554 2 . GLU 374 374 50554 2 . GLY 375 375 50554 2 . CYS 376 376 50554 2 . ASP 377 377 50554 2 . LEU 378 378 50554 2 . ASP 379 379 50554 2 . PHE 380 380 50554 2 . VAL 381 381 50554 2 . PRO 382 382 50554 2 . HIS 383 383 50554 2 . GLU 384 384 50554 2 . ALA 385 385 50554 2 . ARG 386 386 50554 2 . GLN 387 387 50554 2 . VAL 388 388 50554 2 . SER 389 389 50554 2 . GLY 390 390 50554 2 . MET 391 391 50554 2 . GLU 392 392 50554 2 . TYR 393 393 50554 2 . THR 394 394 50554 2 . LEU 395 395 50554 2 . CYS 396 396 50554 2 . ASN 397 397 50554 2 . SER 398 398 50554 2 . PHE 399 399 50554 2 . GLY 400 400 50554 2 . PHE 401 401 50554 2 . GLY 402 402 50554 2 . GLY 403 403 50554 2 . THR 404 404 50554 2 . ASN 405 405 50554 2 . GLY 406 406 50554 2 . SER 407 407 50554 2 . LEU 408 408 50554 2 . ILE 409 409 50554 2 . PHE 410 410 50554 2 . LYS 411 411 50554 2 . LYS 412 412 50554 2 . ILE 413 413 50554 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 50554 _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 . . . . . . . . . . . . . 50554 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50554 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 50554 _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 . . . 50554 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50554 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50554 _Sample.ID 1 _Sample.Name 'FabF titration saturated' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of 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 Acyl Carrier Protein' '[U-100% 15N; U~90% 2H]' . . 1 $entity_1 . . 0.042 . . uM . . . . 50554 1 2 'E. coli 3-oxoacyl-[acyl-carrier-protein] synthase 2' 'natural abundance' . . 2 $entity_2 . . 0.0837 . . uM . . . . 50554 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50554 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50554 1 5 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50554 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50554 _Sample.ID 2 _Sample.Name 'FabF titration zero point' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of AcpP with FabF, 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 Acyl Carrier Protein' '[U-100% 15N; U~90% 2H]' . . 1 $entity_1 . . 0.042 . . uM . . . . 50554 2 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50554 2 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50554 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50554 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 50554 _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 50554 1 pressure 1 . atm 50554 1 temperature 310 . K 50554 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50554 _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 . 50554 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50554 _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 . 50554 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50554 _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' . 50554 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 50554 _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 50554 _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 AcpP FabF titration saturated' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50554 1 2 '2D 1H-15N HSQC AcpP FabF titration zero point' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50554 1 3 'Prior assignment' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50554 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 50554 _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 . . . . . 50554 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 380.5 external direct 1 . . . . . 50554 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 50554 _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 ; Assignments were taken from the previous work in Nguyen, C. et al. Trapping the dynamic acyl carrier protein in fatty acid biosynthesis. Nature 505, 427-431 (2014). Unfortunately there is no BMRB entry for this work. ; _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 3 'Prior assignment' . . . 50554 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 . . 50554 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 4 4 ILE H H 1 8.57 . . . . . . . . 3 I H . 50554 1 2 . 1 . 1 4 4 ILE N N 15 121.215 . . . . . . . . 3 I N . 50554 1 3 . 1 . 1 5 5 GLU H H 1 8.532 . . . . . . . . 4 E H . 50554 1 4 . 1 . 1 5 5 GLU N N 15 118.385 . . . . . . . . 4 E N . 50554 1 5 . 1 . 1 6 6 GLU H H 1 7.782 . . . . . . . . 5 E H . 50554 1 6 . 1 . 1 6 6 GLU N N 15 117.169 . . . . . . . . 5 E N . 50554 1 7 . 1 . 1 7 7 ARG H H 1 8.271 . . . . . . . . 6 R H . 50554 1 8 . 1 . 1 7 7 ARG N N 15 119.589 . . . . . . . . 6 R N . 50554 1 9 . 1 . 1 8 8 VAL H H 1 8.847 . . . . . . . . 7 V H . 50554 1 10 . 1 . 1 8 8 VAL N N 15 118.887 . . . . . . . . 7 V N . 50554 1 11 . 1 . 1 9 9 LYS H H 1 8.152 . . . . . . . . 8 K H . 50554 1 12 . 1 . 1 9 9 LYS N N 15 116.799 . . . . . . . . 8 K N . 50554 1 13 . 1 . 1 10 10 LYS H H 1 8.199 . . . . . . . . 9 K H . 50554 1 14 . 1 . 1 10 10 LYS N N 15 120.264 . . . . . . . . 9 K N . 50554 1 15 . 1 . 1 11 11 ILE H H 1 7.561 . . . . . . . . 10 I H . 50554 1 16 . 1 . 1 11 11 ILE N N 15 119.173 . . . . . . . . 10 I N . 50554 1 17 . 1 . 1 12 12 ILE H H 1 8.243 . . . . . . . . 11 I H . 50554 1 18 . 1 . 1 12 12 ILE N N 15 118.641 . . . . . . . . 11 I N . 50554 1 19 . 1 . 1 13 13 GLY H H 1 8.399 . . . . . . . . 12 G H . 50554 1 20 . 1 . 1 13 13 GLY N N 15 105.015 . . . . . . . . 12 G N . 50554 1 21 . 1 . 1 14 14 GLU H H 1 8.142 . . . . . . . . 13 E H . 50554 1 22 . 1 . 1 14 14 GLU N N 15 119.956 . . . . . . . . 13 E N . 50554 1 23 . 1 . 1 15 15 GLN H H 1 117.156 . . . . . . . . 14 Q H . 50554 1 24 . 1 . 1 15 15 GLN N N 15 8.346 . . . . . . . . 14 Q N . 50554 1 25 . 1 . 1 16 16 LEU H H 1 8.024 . . . . . . . . 15 L H . 50554 1 26 . 1 . 1 16 16 LEU N N 15 113.236 . . . . . . . . 15 L N . 50554 1 27 . 1 . 1 17 17 GLY H H 1 7.745 . . . . . . . . 16 G H . 50554 1 28 . 1 . 1 17 17 GLY N N 15 109.597 . . . . . . . . 16 G N . 50554 1 29 . 1 . 1 18 18 VAL H H 1 7.812 . . . . . . . . 17 V H . 50554 1 30 . 1 . 1 18 18 VAL N N 15 114.458 . . . . . . . . 17 V N . 50554 1 31 . 1 . 1 19 19 LYS H H 1 8.466 . . . . . . . . 18 K H . 50554 1 32 . 1 . 1 19 19 LYS N N 15 122.713 . . . . . . . . 18 K N . 50554 1 33 . 1 . 1 20 20 GLN H H 1 122.536 . . . . . . . . 19 Q H . 50554 1 34 . 1 . 1 20 20 GLN N N 15 8.704 . . . . . . . . 19 Q N . 50554 1 35 . 1 . 1 21 21 GLU H H 1 9.329 . . . . . . . . 20 E H . 50554 1 36 . 1 . 1 21 21 GLU N N 15 116.26 . . . . . . . . 20 E N . 50554 1 37 . 1 . 1 22 22 GLU H H 1 7.81 . . . . . . . . 21 E H . 50554 1 38 . 1 . 1 22 22 GLU N N 15 116.694 . . . . . . . . 21 E N . 50554 1 39 . 1 . 1 23 23 VAL H H 1 7.464 . . . . . . . . 22 V H . 50554 1 40 . 1 . 1 23 23 VAL N N 15 122.103 . . . . . . . . 22 V N . 50554 1 41 . 1 . 1 24 24 THR H H 1 7.27 . . . . . . . . 23 T H . 50554 1 42 . 1 . 1 24 24 THR N N 15 115.423 . . . . . . . . 23 T N . 50554 1 43 . 1 . 1 25 25 ASN H H 1 118.385 . . . . . . . . 24 N H . 50554 1 44 . 1 . 1 25 25 ASN N N 15 8.532 . . . . . . . . 24 N N . 50554 1 45 . 1 . 1 26 26 ASN H H 1 111.683 . . . . . . . . 25 N H . 50554 1 46 . 1 . 1 26 26 ASN N N 15 8.026 . . . . . . . . 25 N N . 50554 1 47 . 1 . 1 27 27 ALA H H 1 7.236 . . . . . . . . 26 A H . 50554 1 48 . 1 . 1 27 27 ALA N N 15 122.607 . . . . . . . . 26 A N . 50554 1 49 . 1 . 1 28 28 SER H H 1 9.871 . . . . . . . . 27 S H . 50554 1 50 . 1 . 1 28 28 SER N N 15 116.772 . . . . . . . . 27 S N . 50554 1 51 . 1 . 1 29 29 PHE H H 1 7.498 . . . . . . . . 28 F H . 50554 1 52 . 1 . 1 29 29 PHE N N 15 124.698 . . . . . . . . 28 F N . 50554 1 53 . 1 . 1 30 30 VAL H H 1 8.682 . . . . . . . . 29 V H . 50554 1 54 . 1 . 1 30 30 VAL N N 15 116.397 . . . . . . . . 29 V N . 50554 1 55 . 1 . 1 31 31 GLU H H 1 8.218 . . . . . . . . 30 E H . 50554 1 56 . 1 . 1 31 31 GLU N N 15 116.529 . . . . . . . . 30 E N . 50554 1 57 . 1 . 1 32 32 ASP H H 1 7.709 . . . . . . . . 31 D H . 50554 1 58 . 1 . 1 32 32 ASP N N 15 113.747 . . . . . . . . 31 D N . 50554 1 59 . 1 . 1 33 33 LEU H H 1 7.308 . . . . . . . . 32 L H . 50554 1 60 . 1 . 1 33 33 LEU N N 15 115.187 . . . . . . . . 32 L N . 50554 1 61 . 1 . 1 34 34 GLY H H 1 7.158 . . . . . . . . 33 G H . 50554 1 62 . 1 . 1 34 34 GLY N N 15 106.181 . . . . . . . . 33 G N . 50554 1 63 . 1 . 1 35 35 ALA H H 1 8.393 . . . . . . . . 34 A H . 50554 1 64 . 1 . 1 35 35 ALA N N 15 122.45 . . . . . . . . 34 A N . 50554 1 65 . 1 . 1 36 36 ASP H H 1 9.237 . . . . . . . . 35 D H . 50554 1 66 . 1 . 1 36 36 ASP N N 15 122.792 . . . . . . . . 35 D N . 50554 1 67 . 1 . 1 37 37 SER H H 1 8.588 . . . . . . . . 36 S H . 50554 1 68 . 1 . 1 37 37 SER N N 15 112.988 . . . . . . . . 36 S N . 50554 1 69 . 1 . 1 38 38 LEU H H 1 8.114 . . . . . . . . 37 L H . 50554 1 70 . 1 . 1 38 38 LEU N N 15 123.253 . . . . . . . . 37 L N . 50554 1 71 . 1 . 1 39 39 ASP H H 1 8.271 . . . . . . . . 38 D H . 50554 1 72 . 1 . 1 39 39 ASP N N 15 119.589 . . . . . . . . 38 D N . 50554 1 73 . 1 . 1 40 40 THR H H 1 8.116 . . . . . . . . 39 T H . 50554 1 74 . 1 . 1 40 40 THR N N 15 111.653 . . . . . . . . 39 T N . 50554 1 75 . 1 . 1 41 41 VAL H H 1 7.174 . . . . . . . . 40 V H . 50554 1 76 . 1 . 1 41 41 VAL N N 15 120.936 . . . . . . . . 40 V N . 50554 1 77 . 1 . 1 42 42 GLU H H 1 7.725 . . . . . . . . 41 E H . 50554 1 78 . 1 . 1 42 42 GLU N N 15 119.111 . . . . . . . . 41 E N . 50554 1 79 . 1 . 1 43 43 LEU H H 1 8.351 . . . . . . . . 42 L H . 50554 1 80 . 1 . 1 43 43 LEU N N 15 121.134 . . . . . . . . 42 L N . 50554 1 81 . 1 . 1 44 44 VAL H H 1 7.925 . . . . . . . . 43 V H . 50554 1 82 . 1 . 1 44 44 VAL N N 15 118.949 . . . . . . . . 43 V N . 50554 1 83 . 1 . 1 45 45 MET H H 1 7.727 . . . . . . . . 44 M H . 50554 1 84 . 1 . 1 45 45 MET N N 15 116.101 . . . . . . . . 44 M N . 50554 1 85 . 1 . 1 46 46 ALA H H 1 8.059 . . . . . . . . 45 A H . 50554 1 86 . 1 . 1 46 46 ALA N N 15 120.675 . . . . . . . . 45 A N . 50554 1 87 . 1 . 1 47 47 LEU H H 1 8.318 . . . . . . . . 46 L H . 50554 1 88 . 1 . 1 47 47 LEU N N 15 119.97 . . . . . . . . 46 L N . 50554 1 89 . 1 . 1 48 48 GLU H H 1 8.581 . . . . . . . . 47 E H . 50554 1 90 . 1 . 1 48 48 GLU N N 15 119.522 . . . . . . . . 47 E N . 50554 1 91 . 1 . 1 49 49 GLU H H 1 7.81 . . . . . . . . 48 E H . 50554 1 92 . 1 . 1 49 49 GLU N N 15 116.694 . . . . . . . . 48 E N . 50554 1 93 . 1 . 1 50 50 GLU H H 1 7.871 . . . . . . . . 49 E H . 50554 1 94 . 1 . 1 50 50 GLU N N 15 119.406 . . . . . . . . 49 E N . 50554 1 95 . 1 . 1 51 51 PHE H H 1 7.702 . . . . . . . . 50 F H . 50554 1 96 . 1 . 1 51 51 PHE N N 15 111.944 . . . . . . . . 50 F N . 50554 1 97 . 1 . 1 52 52 ASP H H 1 7.809 . . . . . . . . 51 D H . 50554 1 98 . 1 . 1 52 52 ASP N N 15 122.137 . . . . . . . . 51 D N . 50554 1 99 . 1 . 1 53 53 THR H H 1 7.971 . . . . . . . . 52 T H . 50554 1 100 . 1 . 1 53 53 THR N N 15 112.022 . . . . . . . . 52 T N . 50554 1 101 . 1 . 1 54 54 GLU H H 1 8.049 . . . . . . . . 53 E H . 50554 1 102 . 1 . 1 54 54 GLU N N 15 122.387 . . . . . . . . 53 E N . 50554 1 103 . 1 . 1 55 55 ILE H H 1 10.325 . . . . . . . . 54 I H . 50554 1 104 . 1 . 1 55 55 ILE N N 15 129.462 . . . . . . . . 54 I N . 50554 1 105 . 1 . 1 57 57 ASP H H 1 8.823 . . . . . . . . 56 D H . 50554 1 106 . 1 . 1 57 57 ASP N N 15 124.934 . . . . . . . . 56 D N . 50554 1 107 . 1 . 1 58 58 GLU H H 1 9.172 . . . . . . . . 57 E H . 50554 1 108 . 1 . 1 58 58 GLU N N 15 115.993 . . . . . . . . 57 E N . 50554 1 109 . 1 . 1 59 59 GLU H H 1 7.156 . . . . . . . . 58 E H . 50554 1 110 . 1 . 1 59 59 GLU N N 15 115.712 . . . . . . . . 58 E N . 50554 1 111 . 1 . 1 60 60 ALA H H 1 8.114 . . . . . . . . 59 A H . 50554 1 112 . 1 . 1 60 60 ALA N N 15 123.253 . . . . . . . . 59 A N . 50554 1 113 . 1 . 1 61 61 GLU H H 1 7.493 . . . . . . . . 60 E H . 50554 1 114 . 1 . 1 61 61 GLU N N 15 112.037 . . . . . . . . 60 E N . 50554 1 115 . 1 . 1 62 62 LYS H H 1 6.969 . . . . . . . . 61 K H . 50554 1 116 . 1 . 1 62 62 LYS N N 15 113.744 . . . . . . . . 61 K N . 50554 1 117 . 1 . 1 63 63 ILE H H 1 7.569 . . . . . . . . 62 I H . 50554 1 118 . 1 . 1 63 63 ILE N N 15 122.511 . . . . . . . . 62 I N . 50554 1 119 . 1 . 1 64 64 THR H H 1 7.971 . . . . . . . . 63 T H . 50554 1 120 . 1 . 1 64 64 THR N N 15 112.022 . . . . . . . . 63 T N . 50554 1 121 . 1 . 1 65 65 THR H H 1 7.171 . . . . . . . . 64 T H . 50554 1 122 . 1 . 1 65 65 THR N N 15 110.106 . . . . . . . . 64 T N . 50554 1 123 . 1 . 1 66 66 VAL H H 1 7.931 . . . . . . . . 65 V H . 50554 1 124 . 1 . 1 66 66 VAL N N 15 121.163 . . . . . . . . 65 V N . 50554 1 125 . 1 . 1 67 67 GLN H H 1 117.698 . . . . . . . . 66 Q H . 50554 1 126 . 1 . 1 67 67 GLN N N 15 8.616 . . . . . . . . 66 Q N . 50554 1 127 . 1 . 1 68 68 ALA H H 1 7.725 . . . . . . . . 67 A H . 50554 1 128 . 1 . 1 68 68 ALA N N 15 119.111 . . . . . . . . 67 A N . 50554 1 129 . 1 . 1 69 69 ALA H H 1 7.89 . . . . . . . . 68 A H . 50554 1 130 . 1 . 1 69 69 ALA N N 15 122.432 . . . . . . . . 68 A N . 50554 1 131 . 1 . 1 70 70 ILE H H 1 8.053 . . . . . . . . 69 I H . 50554 1 132 . 1 . 1 70 70 ILE N N 15 118.918 . . . . . . . . 69 I N . 50554 1 133 . 1 . 1 71 71 ASP H H 1 9.051 . . . . . . . . 70 D H . 50554 1 134 . 1 . 1 71 71 ASP N N 15 118.888 . . . . . . . . 70 D N . 50554 1 135 . 1 . 1 72 72 TYR H H 1 8.105 . . . . . . . . 71 Y H . 50554 1 136 . 1 . 1 72 72 TYR N N 15 121.417 . . . . . . . . 71 Y N . 50554 1 137 . 1 . 1 73 73 ILE H H 1 8.122 . . . . . . . . 72 I H . 50554 1 138 . 1 . 1 73 73 ILE N N 15 120.58 . . . . . . . . 72 I N . 50554 1 139 . 1 . 1 74 74 ASN H H 1 117.956 . . . . . . . . 73 N H . 50554 1 140 . 1 . 1 74 74 ASN N N 15 8.769 . . . . . . . . 73 N N . 50554 1 141 . 1 . 1 75 75 GLY H H 1 7.779 . . . . . . . . 74 G H . 50554 1 142 . 1 . 1 75 75 GLY N N 15 104.714 . . . . . . . . 74 G N . 50554 1 143 . 1 . 1 76 76 HIS H H 1 7.587 . . . . . . . . 75 H H . 50554 1 144 . 1 . 1 76 76 HIS N N 15 118.351 . . . . . . . . 75 H N . 50554 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 50554 _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 ; Assignments were taken from the previous work in Nguyen, C. et al. Trapping the dynamic acyl carrier protein in fatty acid biosynthesis. Nature 505, 427-431 (2014). Unfortunately there is no BMRB entry for this work. ; _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 3 'Prior assignment' . . . 50554 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 . . 50554 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 4 4 ILE H H 1 8.574 . . . . . . . . 3 I H . 50554 2 2 . 1 . 1 4 4 ILE N N 15 121.214 . . . . . . . . 3 I N . 50554 2 3 . 1 . 1 5 5 GLU H H 1 8.522 . . . . . . . . 4 E H . 50554 2 4 . 1 . 1 5 5 GLU N N 15 118.413 . . . . . . . . 4 E N . 50554 2 5 . 1 . 1 6 6 GLU H H 1 7.753 . . . . . . . . 5 E H . 50554 2 6 . 1 . 1 6 6 GLU N N 15 117.067 . . . . . . . . 5 E N . 50554 2 7 . 1 . 1 7 7 ARG H H 1 8.272 . . . . . . . . 6 R H . 50554 2 8 . 1 . 1 7 7 ARG N N 15 119.731 . . . . . . . . 6 R N . 50554 2 9 . 1 . 1 8 8 VAL H H 1 8.869 . . . . . . . . 7 V H . 50554 2 10 . 1 . 1 8 8 VAL N N 15 118.731 . . . . . . . . 7 V N . 50554 2 11 . 1 . 1 9 9 LYS H H 1 8.152 . . . . . . . . 8 K H . 50554 2 12 . 1 . 1 9 9 LYS N N 15 116.683 . . . . . . . . 8 K N . 50554 2 13 . 1 . 1 10 10 LYS H H 1 8.188 . . . . . . . . 9 K H . 50554 2 14 . 1 . 1 10 10 LYS N N 15 120.226 . . . . . . . . 9 K N . 50554 2 15 . 1 . 1 11 11 ILE H H 1 7.566 . . . . . . . . 10 I H . 50554 2 16 . 1 . 1 11 11 ILE N N 15 118.388 . . . . . . . . 10 I N . 50554 2 17 . 1 . 1 12 12 ILE H H 1 8.226 . . . . . . . . 11 I H . 50554 2 18 . 1 . 1 12 12 ILE N N 15 118.693 . . . . . . . . 11 I N . 50554 2 19 . 1 . 1 13 13 GLY H H 1 8.352 . . . . . . . . 12 G H . 50554 2 20 . 1 . 1 13 13 GLY N N 15 105.058 . . . . . . . . 12 G N . 50554 2 21 . 1 . 1 14 14 GLU H H 1 8.109 . . . . . . . . 13 E H . 50554 2 22 . 1 . 1 14 14 GLU N N 15 120.23 . . . . . . . . 13 E N . 50554 2 23 . 1 . 1 15 15 GLN H H 1 117.299 . . . . . . . . 14 Q H . 50554 2 24 . 1 . 1 15 15 GLN N N 15 8.441 . . . . . . . . 14 Q N . 50554 2 25 . 1 . 1 16 16 LEU H H 1 8.012 . . . . . . . . 15 L H . 50554 2 26 . 1 . 1 16 16 LEU N N 15 112.196 . . . . . . . . 15 L N . 50554 2 27 . 1 . 1 17 17 GLY H H 1 7.716 . . . . . . . . 16 G H . 50554 2 28 . 1 . 1 17 17 GLY N N 15 109.732 . . . . . . . . 16 G N . 50554 2 29 . 1 . 1 18 18 VAL H H 1 7.808 . . . . . . . . 17 V H . 50554 2 30 . 1 . 1 18 18 VAL N N 15 113.903 . . . . . . . . 17 V N . 50554 2 31 . 1 . 1 19 19 LYS H H 1 8.483 . . . . . . . . 18 K H . 50554 2 32 . 1 . 1 19 19 LYS N N 15 122.49 . . . . . . . . 18 K N . 50554 2 33 . 1 . 1 20 20 GLN H H 1 122.367 . . . . . . . . 19 Q H . 50554 2 34 . 1 . 1 20 20 GLN N N 15 8.705 . . . . . . . . 19 Q N . 50554 2 35 . 1 . 1 21 21 GLU H H 1 9.324 . . . . . . . . 20 E H . 50554 2 36 . 1 . 1 21 21 GLU N N 15 116.48 . . . . . . . . 20 E N . 50554 2 37 . 1 . 1 22 22 GLU H H 1 7.787 . . . . . . . . 21 E H . 50554 2 38 . 1 . 1 22 22 GLU N N 15 116.658 . . . . . . . . 21 E N . 50554 2 39 . 1 . 1 23 23 VAL H H 1 7.474 . . . . . . . . 22 V H . 50554 2 40 . 1 . 1 23 23 VAL N N 15 122.087 . . . . . . . . 22 V N . 50554 2 41 . 1 . 1 24 24 THR H H 1 7.229 . . . . . . . . 23 T H . 50554 2 42 . 1 . 1 24 24 THR N N 15 115.118 . . . . . . . . 23 T N . 50554 2 43 . 1 . 1 25 25 ASN H H 1 118.413 . . . . . . . . 24 N H . 50554 2 44 . 1 . 1 25 25 ASN N N 15 8.522 . . . . . . . . 24 N N . 50554 2 45 . 1 . 1 26 26 ASN H H 1 111.458 . . . . . . . . 25 N H . 50554 2 46 . 1 . 1 26 26 ASN N N 15 8.024 . . . . . . . . 25 N N . 50554 2 47 . 1 . 1 27 27 ALA H H 1 7.273 . . . . . . . . 26 A H . 50554 2 48 . 1 . 1 27 27 ALA N N 15 122.529 . . . . . . . . 26 A N . 50554 2 49 . 1 . 1 28 28 SER H H 1 9.9 . . . . . . . . 27 S H . 50554 2 50 . 1 . 1 28 28 SER N N 15 117.013 . . . . . . . . 27 S N . 50554 2 51 . 1 . 1 29 29 PHE H H 1 7.494 . . . . . . . . 28 F H . 50554 2 52 . 1 . 1 29 29 PHE N N 15 125.616 . . . . . . . . 28 F N . 50554 2 53 . 1 . 1 30 30 VAL H H 1 8.638 . . . . . . . . 29 V H . 50554 2 54 . 1 . 1 30 30 VAL N N 15 116.655 . . . . . . . . 29 V N . 50554 2 55 . 1 . 1 31 31 GLU H H 1 8.214 . . . . . . . . 30 E H . 50554 2 56 . 1 . 1 31 31 GLU N N 15 116.429 . . . . . . . . 30 E N . 50554 2 57 . 1 . 1 32 32 ASP H H 1 7.766 . . . . . . . . 31 D H . 50554 2 58 . 1 . 1 32 32 ASP N N 15 113.265 . . . . . . . . 31 D N . 50554 2 59 . 1 . 1 33 33 LEU H H 1 7.282 . . . . . . . . 32 L H . 50554 2 60 . 1 . 1 33 33 LEU N N 15 115.26 . . . . . . . . 32 L N . 50554 2 61 . 1 . 1 34 34 GLY H H 1 7.303 . . . . . . . . 33 G H . 50554 2 62 . 1 . 1 34 34 GLY N N 15 106.436 . . . . . . . . 33 G N . 50554 2 63 . 1 . 1 35 35 ALA H H 1 8.421 . . . . . . . . 34 A H . 50554 2 64 . 1 . 1 35 35 ALA N N 15 122.644 . . . . . . . . 34 A N . 50554 2 65 . 1 . 1 36 36 ASP H H 1 9.256 . . . . . . . . 35 D H . 50554 2 66 . 1 . 1 36 36 ASP N N 15 121.955 . . . . . . . . 35 D N . 50554 2 67 . 1 . 1 37 37 SER H H 1 8.608 . . . . . . . . 36 S H . 50554 2 68 . 1 . 1 37 37 SER N N 15 112.672 . . . . . . . . 36 S N . 50554 2 69 . 1 . 1 38 38 LEU H H 1 8.13 . . . . . . . . 37 L H . 50554 2 70 . 1 . 1 38 38 LEU N N 15 123.138 . . . . . . . . 37 L N . 50554 2 71 . 1 . 1 39 39 ASP H H 1 8.291 . . . . . . . . 38 D H . 50554 2 72 . 1 . 1 39 39 ASP N N 15 119.815 . . . . . . . . 38 D N . 50554 2 73 . 1 . 1 40 40 THR H H 1 8.055 . . . . . . . . 39 T H . 50554 2 74 . 1 . 1 40 40 THR N N 15 112.295 . . . . . . . . 39 T N . 50554 2 75 . 1 . 1 41 41 VAL H H 1 7.169 . . . . . . . . 40 V H . 50554 2 76 . 1 . 1 41 41 VAL N N 15 121.703 . . . . . . . . 40 V N . 50554 2 77 . 1 . 1 42 42 GLU H H 1 7.784 . . . . . . . . 41 E H . 50554 2 78 . 1 . 1 42 42 GLU N N 15 119.1 . . . . . . . . 41 E N . 50554 2 79 . 1 . 1 43 43 LEU H H 1 8.285 . . . . . . . . 42 L H . 50554 2 80 . 1 . 1 43 43 LEU N N 15 120.999 . . . . . . . . 42 L N . 50554 2 81 . 1 . 1 44 44 VAL H H 1 7.934 . . . . . . . . 43 V H . 50554 2 82 . 1 . 1 44 44 VAL N N 15 118.975 . . . . . . . . 43 V N . 50554 2 83 . 1 . 1 45 45 MET H H 1 7.749 . . . . . . . . 44 M H . 50554 2 84 . 1 . 1 45 45 MET N N 15 116.589 . . . . . . . . 44 M N . 50554 2 85 . 1 . 1 46 46 ALA H H 1 8.016 . . . . . . . . 45 A H . 50554 2 86 . 1 . 1 46 46 ALA N N 15 120.219 . . . . . . . . 45 A N . 50554 2 87 . 1 . 1 47 47 LEU H H 1 8.303 . . . . . . . . 46 L H . 50554 2 88 . 1 . 1 47 47 LEU N N 15 120.187 . . . . . . . . 46 L N . 50554 2 89 . 1 . 1 48 48 GLU H H 1 8.506 . . . . . . . . 47 E H . 50554 2 90 . 1 . 1 48 48 GLU N N 15 119.389 . . . . . . . . 47 E N . 50554 2 91 . 1 . 1 49 49 GLU H H 1 7.787 . . . . . . . . 48 E H . 50554 2 92 . 1 . 1 49 49 GLU N N 15 116.588 . . . . . . . . 48 E N . 50554 2 93 . 1 . 1 50 50 GLU H H 1 7.884 . . . . . . . . 49 E H . 50554 2 94 . 1 . 1 50 50 GLU N N 15 119.412 . . . . . . . . 49 E N . 50554 2 95 . 1 . 1 51 51 PHE H H 1 7.709 . . . . . . . . 50 F H . 50554 2 96 . 1 . 1 51 51 PHE N N 15 111.952 . . . . . . . . 50 F N . 50554 2 97 . 1 . 1 52 52 ASP H H 1 7.777 . . . . . . . . 51 D H . 50554 2 98 . 1 . 1 52 52 ASP N N 15 121.763 . . . . . . . . 51 D N . 50554 2 99 . 1 . 1 53 53 THR H H 1 8.012 . . . . . . . . 52 T H . 50554 2 100 . 1 . 1 53 53 THR N N 15 112.196 . . . . . . . . 52 T N . 50554 2 101 . 1 . 1 54 54 GLU H H 1 8.037 . . . . . . . . 53 E H . 50554 2 102 . 1 . 1 54 54 GLU N N 15 122.645 . . . . . . . . 53 E N . 50554 2 103 . 1 . 1 55 55 ILE H H 1 10.293 . . . . . . . . 54 I H . 50554 2 104 . 1 . 1 55 55 ILE N N 15 128.625 . . . . . . . . 54 I N . 50554 2 105 . 1 . 1 57 57 ASP H H 1 8.847 . . . . . . . . 56 D H . 50554 2 106 . 1 . 1 57 57 ASP N N 15 124.753 . . . . . . . . 56 D N . 50554 2 107 . 1 . 1 58 58 GLU H H 1 9.26 . . . . . . . . 57 E H . 50554 2 108 . 1 . 1 58 58 GLU N N 15 116.394 . . . . . . . . 57 E N . 50554 2 109 . 1 . 1 59 59 GLU H H 1 7.146 . . . . . . . . 58 E H . 50554 2 110 . 1 . 1 59 59 GLU N N 15 115.849 . . . . . . . . 58 E N . 50554 2 111 . 1 . 1 60 60 ALA H H 1 8.13 . . . . . . . . 59 A H . 50554 2 112 . 1 . 1 60 60 ALA N N 15 123.138 . . . . . . . . 59 A N . 50554 2 113 . 1 . 1 61 61 GLU H H 1 7.485 . . . . . . . . 60 E H . 50554 2 114 . 1 . 1 61 61 GLU N N 15 112.4 . . . . . . . . 60 E N . 50554 2 115 . 1 . 1 62 62 LYS H H 1 7.023 . . . . . . . . 61 K H . 50554 2 116 . 1 . 1 62 62 LYS N N 15 113.929 . . . . . . . . 61 K N . 50554 2 117 . 1 . 1 63 63 ILE H H 1 7.57 . . . . . . . . 62 I H . 50554 2 118 . 1 . 1 63 63 ILE N N 15 121.944 . . . . . . . . 62 I N . 50554 2 119 . 1 . 1 64 64 THR H H 1 8.012 . . . . . . . . 63 T H . 50554 2 120 . 1 . 1 64 64 THR N N 15 112.196 . . . . . . . . 63 T N . 50554 2 121 . 1 . 1 65 65 THR H H 1 7.031 . . . . . . . . 64 T H . 50554 2 122 . 1 . 1 65 65 THR N N 15 110.465 . . . . . . . . 64 T N . 50554 2 123 . 1 . 1 66 66 VAL H H 1 7.911 . . . . . . . . 65 V H . 50554 2 124 . 1 . 1 66 66 VAL N N 15 120.502 . . . . . . . . 65 V N . 50554 2 125 . 1 . 1 67 67 GLN H H 1 117.439 . . . . . . . . 66 Q H . 50554 2 126 . 1 . 1 67 67 GLN N N 15 8.458 . . . . . . . . 66 Q N . 50554 2 127 . 1 . 1 68 68 ALA H H 1 7.807 . . . . . . . . 67 A H . 50554 2 128 . 1 . 1 68 68 ALA N N 15 119.385 . . . . . . . . 67 A N . 50554 2 129 . 1 . 1 69 69 ALA H H 1 7.82 . . . . . . . . 68 A H . 50554 2 130 . 1 . 1 69 69 ALA N N 15 121.446 . . . . . . . . 68 A N . 50554 2 131 . 1 . 1 70 70 ILE H H 1 8.005 . . . . . . . . 69 I H . 50554 2 132 . 1 . 1 70 70 ILE N N 15 118.68 . . . . . . . . 69 I N . 50554 2 133 . 1 . 1 71 71 ASP H H 1 9.088 . . . . . . . . 70 D H . 50554 2 134 . 1 . 1 71 71 ASP N N 15 118.642 . . . . . . . . 70 D N . 50554 2 135 . 1 . 1 72 72 TYR H H 1 8.101 . . . . . . . . 71 Y H . 50554 2 136 . 1 . 1 72 72 TYR N N 15 120.881 . . . . . . . . 71 Y N . 50554 2 137 . 1 . 1 73 73 ILE H H 1 8.1 . . . . . . . . 72 I H . 50554 2 138 . 1 . 1 73 73 ILE N N 15 120.905 . . . . . . . . 72 I N . 50554 2 139 . 1 . 1 74 74 ASN H H 1 117.97 . . . . . . . . 73 N H . 50554 2 140 . 1 . 1 74 74 ASN N N 15 8.77 . . . . . . . . 73 N N . 50554 2 141 . 1 . 1 75 75 GLY H H 1 7.749 . . . . . . . . 74 G H . 50554 2 142 . 1 . 1 75 75 GLY N N 15 104.743 . . . . . . . . 74 G N . 50554 2 143 . 1 . 1 76 76 HIS H H 1 7.566 . . . . . . . . 75 H H . 50554 2 144 . 1 . 1 76 76 HIS N N 15 118.388 . . . . . . . . 75 H N . 50554 2 stop_ save_