data_50757 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50757 _Entry.Title ; Titration of a C10 acyl mimetic loaded E. coli ACP with the E. coli Octanoyltransferase, LipB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-09 _Entry.Accession_date 2021-02-09 _Entry.Last_release_date 2021-02-10 _Entry.Original_release_date 2021-02-10 _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 ; AcpP was titrated to saturation with E. coli LipB. In order to probe the effects of different chain lengths on the interaction multiple chain lengths of AcpP were titrated with WT LipB. ; _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 . . . . 50757 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50757 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50757 '1H chemical shifts' 144 50757 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 . . 2021-11-14 . original BMRB . 50757 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50755 'Titration of a C6 acyl mimetic loaded E. coli ACP with the E. coli Octanoyltransferase, LipB' 50757 BMRB 50756 'Titration of a C8 acyl mimetic loaded E. coli ACP with the E. coli Octanoyltransferase, LipB' 50757 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50757 _Citation.ID 1 _Citation.Name 'citations 1' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34704050 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Protein-protein interaction based substrate control in the E. coli octanoic acid transferase, LipB ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Chem. Biol.' _Citation.Journal_name_full 'RSC chemical biology' _Citation.Journal_volume 2 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2633-0679 _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 1466 _Citation.Page_last 1473 _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. . . 50757 1 2 Terra Sztain T. . . . 50757 1 3 Megan Young M. A. . . 50757 1 4 Tony Davis T. D. . . 50757 1 5 Ruben Abagyan R. . . . 50757 1 6 Michael Burkart M. D. . . 50757 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50757 _Assembly.ID 1 _Assembly.Name 'C10 AcpP and titrated LipB' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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' . 50757 1 2 LipB 2 $entity_2 . . no native no yes . 'Titrated partner protein' . 50757 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' 50757 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50757 _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 . 50757 1 2 3 ILE . 50757 1 3 4 GLU . 50757 1 4 5 GLU . 50757 1 5 6 ARG . 50757 1 6 7 VAL . 50757 1 7 8 LYS . 50757 1 8 9 LYS . 50757 1 9 10 ILE . 50757 1 10 11 ILE . 50757 1 11 12 GLY . 50757 1 12 13 GLU . 50757 1 13 14 GLN . 50757 1 14 15 LEU . 50757 1 15 16 GLY . 50757 1 16 17 VAL . 50757 1 17 18 LYS . 50757 1 18 19 GLN . 50757 1 19 20 GLU . 50757 1 20 21 GLU . 50757 1 21 22 VAL . 50757 1 22 23 THR . 50757 1 23 24 ASN . 50757 1 24 25 ASN . 50757 1 25 26 ALA . 50757 1 26 27 SER . 50757 1 27 28 PHE . 50757 1 28 29 VAL . 50757 1 29 30 GLU . 50757 1 30 31 ASP . 50757 1 31 32 LEU . 50757 1 32 33 GLY . 50757 1 33 34 ALA . 50757 1 34 35 ASP . 50757 1 35 36 SER . 50757 1 36 37 LEU . 50757 1 37 38 ASP . 50757 1 38 39 THR . 50757 1 39 40 VAL . 50757 1 40 41 GLU . 50757 1 41 42 LEU . 50757 1 42 43 VAL . 50757 1 43 44 MET . 50757 1 44 45 ALA . 50757 1 45 46 LEU . 50757 1 46 47 GLU . 50757 1 47 48 GLU . 50757 1 48 49 GLU . 50757 1 49 50 PHE . 50757 1 50 51 ASP . 50757 1 51 52 THR . 50757 1 52 53 GLU . 50757 1 53 54 ILE . 50757 1 54 55 PRO . 50757 1 55 56 ASP . 50757 1 56 57 GLU . 50757 1 57 58 GLU . 50757 1 58 59 ALA . 50757 1 59 60 GLU . 50757 1 60 61 LYS . 50757 1 61 62 ILE . 50757 1 62 63 THR . 50757 1 63 64 THR . 50757 1 64 65 VAL . 50757 1 65 66 GLN . 50757 1 66 67 ALA . 50757 1 67 68 ALA . 50757 1 68 69 ILE . 50757 1 69 70 ASP . 50757 1 70 71 TYR . 50757 1 71 72 ILE . 50757 1 72 73 ASN . 50757 1 73 74 GLY . 50757 1 74 75 HIS . 50757 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 50757 1 . ILE 2 2 50757 1 . GLU 3 3 50757 1 . GLU 4 4 50757 1 . ARG 5 5 50757 1 . VAL 6 6 50757 1 . LYS 7 7 50757 1 . LYS 8 8 50757 1 . ILE 9 9 50757 1 . ILE 10 10 50757 1 . GLY 11 11 50757 1 . GLU 12 12 50757 1 . GLN 13 13 50757 1 . LEU 14 14 50757 1 . GLY 15 15 50757 1 . VAL 16 16 50757 1 . LYS 17 17 50757 1 . GLN 18 18 50757 1 . GLU 19 19 50757 1 . GLU 20 20 50757 1 . VAL 21 21 50757 1 . THR 22 22 50757 1 . ASN 23 23 50757 1 . ASN 24 24 50757 1 . ALA 25 25 50757 1 . SER 26 26 50757 1 . PHE 27 27 50757 1 . VAL 28 28 50757 1 . GLU 29 29 50757 1 . ASP 30 30 50757 1 . LEU 31 31 50757 1 . GLY 32 32 50757 1 . ALA 33 33 50757 1 . ASP 34 34 50757 1 . SER 35 35 50757 1 . LEU 36 36 50757 1 . ASP 37 37 50757 1 . THR 38 38 50757 1 . VAL 39 39 50757 1 . GLU 40 40 50757 1 . LEU 41 41 50757 1 . VAL 42 42 50757 1 . MET 43 43 50757 1 . ALA 44 44 50757 1 . LEU 45 45 50757 1 . GLU 46 46 50757 1 . GLU 47 47 50757 1 . GLU 48 48 50757 1 . PHE 49 49 50757 1 . ASP 50 50 50757 1 . THR 51 51 50757 1 . GLU 52 52 50757 1 . ILE 53 53 50757 1 . PRO 54 54 50757 1 . ASP 55 55 50757 1 . GLU 56 56 50757 1 . GLU 57 57 50757 1 . ALA 58 58 50757 1 . GLU 59 59 50757 1 . LYS 60 60 50757 1 . ILE 61 61 50757 1 . THR 62 62 50757 1 . THR 63 63 50757 1 . VAL 64 64 50757 1 . GLN 65 65 50757 1 . ALA 66 66 50757 1 . ALA 67 67 50757 1 . ILE 68 68 50757 1 . ASP 69 69 50757 1 . TYR 70 70 50757 1 . ILE 71 71 50757 1 . ASN 72 72 50757 1 . GLY 73 73 50757 1 . HIS 74 74 50757 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50757 _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 ; MYQDKILVRQLGLQPYEPIS QAMHEFTDTRDDSTLDEIWL VEHYPVFTQGQAGKAEHILM PGDIPVIQSDRGGQVTYHGP GQQVMYVLLNLKRRKLGVRE LVTLLEQTVVNTLAELGIEA HPRADAPGVYVGEKKICSLG LRIRRGCSFHGLALNVNMDL SPFLRINPCGYAGMEMAKIS QWKPEATTNNIAPRLLENIL ALLNNPDFEYITA ; _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 213 _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 . 50757 2 2 . TYR . 50757 2 3 . GLN . 50757 2 4 . ASP . 50757 2 5 . LYS . 50757 2 6 . ILE . 50757 2 7 . LEU . 50757 2 8 . VAL . 50757 2 9 . ARG . 50757 2 10 . GLN . 50757 2 11 . LEU . 50757 2 12 . GLY . 50757 2 13 . LEU . 50757 2 14 . GLN . 50757 2 15 . PRO . 50757 2 16 . TYR . 50757 2 17 . GLU . 50757 2 18 . PRO . 50757 2 19 . ILE . 50757 2 20 . SER . 50757 2 21 . GLN . 50757 2 22 . ALA . 50757 2 23 . MET . 50757 2 24 . HIS . 50757 2 25 . GLU . 50757 2 26 . PHE . 50757 2 27 . THR . 50757 2 28 . ASP . 50757 2 29 . THR . 50757 2 30 . ARG . 50757 2 31 . ASP . 50757 2 32 . ASP . 50757 2 33 . SER . 50757 2 34 . THR . 50757 2 35 . LEU . 50757 2 36 . ASP . 50757 2 37 . GLU . 50757 2 38 . ILE . 50757 2 39 . TRP . 50757 2 40 . LEU . 50757 2 41 . VAL . 50757 2 42 . GLU . 50757 2 43 . HIS . 50757 2 44 . TYR . 50757 2 45 . PRO . 50757 2 46 . VAL . 50757 2 47 . PHE . 50757 2 48 . THR . 50757 2 49 . GLN . 50757 2 50 . GLY . 50757 2 51 . GLN . 50757 2 52 . ALA . 50757 2 53 . GLY . 50757 2 54 . LYS . 50757 2 55 . ALA . 50757 2 56 . GLU . 50757 2 57 . HIS . 50757 2 58 . ILE . 50757 2 59 . LEU . 50757 2 60 . MET . 50757 2 61 . PRO . 50757 2 62 . GLY . 50757 2 63 . ASP . 50757 2 64 . ILE . 50757 2 65 . PRO . 50757 2 66 . VAL . 50757 2 67 . ILE . 50757 2 68 . GLN . 50757 2 69 . SER . 50757 2 70 . ASP . 50757 2 71 . ARG . 50757 2 72 . GLY . 50757 2 73 . GLY . 50757 2 74 . GLN . 50757 2 75 . VAL . 50757 2 76 . THR . 50757 2 77 . TYR . 50757 2 78 . HIS . 50757 2 79 . GLY . 50757 2 80 . PRO . 50757 2 81 . GLY . 50757 2 82 . GLN . 50757 2 83 . GLN . 50757 2 84 . VAL . 50757 2 85 . MET . 50757 2 86 . TYR . 50757 2 87 . VAL . 50757 2 88 . LEU . 50757 2 89 . LEU . 50757 2 90 . ASN . 50757 2 91 . LEU . 50757 2 92 . LYS . 50757 2 93 . ARG . 50757 2 94 . ARG . 50757 2 95 . LYS . 50757 2 96 . LEU . 50757 2 97 . GLY . 50757 2 98 . VAL . 50757 2 99 . ARG . 50757 2 100 . GLU . 50757 2 101 . LEU . 50757 2 102 . VAL . 50757 2 103 . THR . 50757 2 104 . LEU . 50757 2 105 . LEU . 50757 2 106 . GLU . 50757 2 107 . GLN . 50757 2 108 . THR . 50757 2 109 . VAL . 50757 2 110 . VAL . 50757 2 111 . ASN . 50757 2 112 . THR . 50757 2 113 . LEU . 50757 2 114 . ALA . 50757 2 115 . GLU . 50757 2 116 . LEU . 50757 2 117 . GLY . 50757 2 118 . ILE . 50757 2 119 . GLU . 50757 2 120 . ALA . 50757 2 121 . HIS . 50757 2 122 . PRO . 50757 2 123 . ARG . 50757 2 124 . ALA . 50757 2 125 . ASP . 50757 2 126 . ALA . 50757 2 127 . PRO . 50757 2 128 . GLY . 50757 2 129 . VAL . 50757 2 130 . TYR . 50757 2 131 . VAL . 50757 2 132 . GLY . 50757 2 133 . GLU . 50757 2 134 . LYS . 50757 2 135 . LYS . 50757 2 136 . ILE . 50757 2 137 . CYS . 50757 2 138 . SER . 50757 2 139 . LEU . 50757 2 140 . GLY . 50757 2 141 . LEU . 50757 2 142 . ARG . 50757 2 143 . ILE . 50757 2 144 . ARG . 50757 2 145 . ARG . 50757 2 146 . GLY . 50757 2 147 . CYS . 50757 2 148 . SER . 50757 2 149 . PHE . 50757 2 150 . HIS . 50757 2 151 . GLY . 50757 2 152 . LEU . 50757 2 153 . ALA . 50757 2 154 . LEU . 50757 2 155 . ASN . 50757 2 156 . VAL . 50757 2 157 . ASN . 50757 2 158 . MET . 50757 2 159 . ASP . 50757 2 160 . LEU . 50757 2 161 . SER . 50757 2 162 . PRO . 50757 2 163 . PHE . 50757 2 164 . LEU . 50757 2 165 . ARG . 50757 2 166 . ILE . 50757 2 167 . ASN . 50757 2 168 . PRO . 50757 2 169 . CYS . 50757 2 170 . GLY . 50757 2 171 . TYR . 50757 2 172 . ALA . 50757 2 173 . GLY . 50757 2 174 . MET . 50757 2 175 . GLU . 50757 2 176 . MET . 50757 2 177 . ALA . 50757 2 178 . LYS . 50757 2 179 . ILE . 50757 2 180 . SER . 50757 2 181 . GLN . 50757 2 182 . TRP . 50757 2 183 . LYS . 50757 2 184 . PRO . 50757 2 185 . GLU . 50757 2 186 . ALA . 50757 2 187 . THR . 50757 2 188 . THR . 50757 2 189 . ASN . 50757 2 190 . ASN . 50757 2 191 . ILE . 50757 2 192 . ALA . 50757 2 193 . PRO . 50757 2 194 . ARG . 50757 2 195 . LEU . 50757 2 196 . LEU . 50757 2 197 . GLU . 50757 2 198 . ASN . 50757 2 199 . ILE . 50757 2 200 . LEU . 50757 2 201 . ALA . 50757 2 202 . LEU . 50757 2 203 . LEU . 50757 2 204 . ASN . 50757 2 205 . ASN . 50757 2 206 . PRO . 50757 2 207 . ASP . 50757 2 208 . PHE . 50757 2 209 . GLU . 50757 2 210 . TYR . 50757 2 211 . ILE . 50757 2 212 . THR . 50757 2 213 . ALA . 50757 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 50757 2 . TYR 2 2 50757 2 . GLN 3 3 50757 2 . ASP 4 4 50757 2 . LYS 5 5 50757 2 . ILE 6 6 50757 2 . LEU 7 7 50757 2 . VAL 8 8 50757 2 . ARG 9 9 50757 2 . GLN 10 10 50757 2 . LEU 11 11 50757 2 . GLY 12 12 50757 2 . LEU 13 13 50757 2 . GLN 14 14 50757 2 . PRO 15 15 50757 2 . TYR 16 16 50757 2 . GLU 17 17 50757 2 . PRO 18 18 50757 2 . ILE 19 19 50757 2 . SER 20 20 50757 2 . GLN 21 21 50757 2 . ALA 22 22 50757 2 . MET 23 23 50757 2 . HIS 24 24 50757 2 . GLU 25 25 50757 2 . PHE 26 26 50757 2 . THR 27 27 50757 2 . ASP 28 28 50757 2 . THR 29 29 50757 2 . ARG 30 30 50757 2 . ASP 31 31 50757 2 . ASP 32 32 50757 2 . SER 33 33 50757 2 . THR 34 34 50757 2 . LEU 35 35 50757 2 . ASP 36 36 50757 2 . GLU 37 37 50757 2 . ILE 38 38 50757 2 . TRP 39 39 50757 2 . LEU 40 40 50757 2 . VAL 41 41 50757 2 . GLU 42 42 50757 2 . HIS 43 43 50757 2 . TYR 44 44 50757 2 . PRO 45 45 50757 2 . VAL 46 46 50757 2 . PHE 47 47 50757 2 . THR 48 48 50757 2 . GLN 49 49 50757 2 . GLY 50 50 50757 2 . GLN 51 51 50757 2 . ALA 52 52 50757 2 . GLY 53 53 50757 2 . LYS 54 54 50757 2 . ALA 55 55 50757 2 . GLU 56 56 50757 2 . HIS 57 57 50757 2 . ILE 58 58 50757 2 . LEU 59 59 50757 2 . MET 60 60 50757 2 . PRO 61 61 50757 2 . GLY 62 62 50757 2 . ASP 63 63 50757 2 . ILE 64 64 50757 2 . PRO 65 65 50757 2 . VAL 66 66 50757 2 . ILE 67 67 50757 2 . GLN 68 68 50757 2 . SER 69 69 50757 2 . ASP 70 70 50757 2 . ARG 71 71 50757 2 . GLY 72 72 50757 2 . GLY 73 73 50757 2 . GLN 74 74 50757 2 . VAL 75 75 50757 2 . THR 76 76 50757 2 . TYR 77 77 50757 2 . HIS 78 78 50757 2 . GLY 79 79 50757 2 . PRO 80 80 50757 2 . GLY 81 81 50757 2 . GLN 82 82 50757 2 . GLN 83 83 50757 2 . VAL 84 84 50757 2 . MET 85 85 50757 2 . TYR 86 86 50757 2 . VAL 87 87 50757 2 . LEU 88 88 50757 2 . LEU 89 89 50757 2 . ASN 90 90 50757 2 . LEU 91 91 50757 2 . LYS 92 92 50757 2 . ARG 93 93 50757 2 . ARG 94 94 50757 2 . LYS 95 95 50757 2 . LEU 96 96 50757 2 . GLY 97 97 50757 2 . VAL 98 98 50757 2 . ARG 99 99 50757 2 . GLU 100 100 50757 2 . LEU 101 101 50757 2 . VAL 102 102 50757 2 . THR 103 103 50757 2 . LEU 104 104 50757 2 . LEU 105 105 50757 2 . GLU 106 106 50757 2 . GLN 107 107 50757 2 . THR 108 108 50757 2 . VAL 109 109 50757 2 . VAL 110 110 50757 2 . ASN 111 111 50757 2 . THR 112 112 50757 2 . LEU 113 113 50757 2 . ALA 114 114 50757 2 . GLU 115 115 50757 2 . LEU 116 116 50757 2 . GLY 117 117 50757 2 . ILE 118 118 50757 2 . GLU 119 119 50757 2 . ALA 120 120 50757 2 . HIS 121 121 50757 2 . PRO 122 122 50757 2 . ARG 123 123 50757 2 . ALA 124 124 50757 2 . ASP 125 125 50757 2 . ALA 126 126 50757 2 . PRO 127 127 50757 2 . GLY 128 128 50757 2 . VAL 129 129 50757 2 . TYR 130 130 50757 2 . VAL 131 131 50757 2 . GLY 132 132 50757 2 . GLU 133 133 50757 2 . LYS 134 134 50757 2 . LYS 135 135 50757 2 . ILE 136 136 50757 2 . CYS 137 137 50757 2 . SER 138 138 50757 2 . LEU 139 139 50757 2 . GLY 140 140 50757 2 . LEU 141 141 50757 2 . ARG 142 142 50757 2 . ILE 143 143 50757 2 . ARG 144 144 50757 2 . ARG 145 145 50757 2 . GLY 146 146 50757 2 . CYS 147 147 50757 2 . SER 148 148 50757 2 . PHE 149 149 50757 2 . HIS 150 150 50757 2 . GLY 151 151 50757 2 . LEU 152 152 50757 2 . ALA 153 153 50757 2 . LEU 154 154 50757 2 . ASN 155 155 50757 2 . VAL 156 156 50757 2 . ASN 157 157 50757 2 . MET 158 158 50757 2 . ASP 159 159 50757 2 . LEU 160 160 50757 2 . SER 161 161 50757 2 . PRO 162 162 50757 2 . PHE 163 163 50757 2 . LEU 164 164 50757 2 . ARG 165 165 50757 2 . ILE 166 166 50757 2 . ASN 167 167 50757 2 . PRO 168 168 50757 2 . CYS 169 169 50757 2 . GLY 170 170 50757 2 . TYR 171 171 50757 2 . ALA 172 172 50757 2 . GLY 173 173 50757 2 . MET 174 174 50757 2 . GLU 175 175 50757 2 . MET 176 176 50757 2 . ALA 177 177 50757 2 . LYS 178 178 50757 2 . ILE 179 179 50757 2 . SER 180 180 50757 2 . GLN 181 181 50757 2 . TRP 182 182 50757 2 . LYS 183 183 50757 2 . PRO 184 184 50757 2 . GLU 185 185 50757 2 . ALA 186 186 50757 2 . THR 187 187 50757 2 . THR 188 188 50757 2 . ASN 189 189 50757 2 . ASN 190 190 50757 2 . ILE 191 191 50757 2 . ALA 192 192 50757 2 . PRO 193 193 50757 2 . ARG 194 194 50757 2 . LEU 195 195 50757 2 . LEU 196 196 50757 2 . GLU 197 197 50757 2 . ASN 198 198 50757 2 . ILE 199 199 50757 2 . LEU 200 200 50757 2 . ALA 201 201 50757 2 . LEU 202 202 50757 2 . LEU 203 203 50757 2 . ASN 204 204 50757 2 . ASN 205 205 50757 2 . PRO 206 206 50757 2 . ASP 207 207 50757 2 . PHE 208 208 50757 2 . GLU 209 209 50757 2 . TYR 210 210 50757 2 . ILE 211 211 50757 2 . THR 212 212 50757 2 . ALA 213 213 50757 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 50757 _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 . . . . . . . . . . . . . 50757 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50757 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 50757 _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 . . . 50757 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50757 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50757 _Sample.ID 1 _Sample.Name 'LipB titration saturated' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of C10-AcpP with LipB, 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 . . 0.2112 . . uM . . . . 50757 1 2 'E. coli 3-oxoacyl-[acyl-carrier-protein] synthase 2' 'natural abundance' . . 2 $entity_2 . . 0.1055 . . mM . . . . 50757 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50757 _Sample.ID 2 _Sample.Name 'LipB titration zero point' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The titration of C10-AcpP with LipB, 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 . . 0.1055 . . mM . . . . 50757 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 50757 _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 50757 1 pressure 1 . atm 50757 1 temperature 310 . K 50757 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50757 _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 . 50757 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50757 _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 . 50757 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50757 _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' . 50757 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 50757 _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 50757 _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 LipB titration saturated' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50757 1 2 '2D 1H-15N HSQC C10-AcpP LipB titration zero point' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50757 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 50757 _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 protons . . . . ppm 0 external direct 1 . . . . . 50757 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 380.5 external direct 1 . . . . . 50757 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 50757 _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 LipB titration zero point' . . . 50757 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 . . 50757 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 8.638 . . . . . . . . 3 I H . 50757 1 2 . 1 . 1 2 2 ILE N N 15 121.531 . . . . . . . . 3 I N . 50757 1 3 . 1 . 1 3 3 GLU H H 1 8.597 . . . . . . . . 4 E H . 50757 1 4 . 1 . 1 3 3 GLU N N 15 118.707 . . . . . . . . 4 E N . 50757 1 5 . 1 . 1 4 4 GLU H H 1 7.841 . . . . . . . . 5 E H . 50757 1 6 . 1 . 1 4 4 GLU N N 15 117.486 . . . . . . . . 5 E N . 50757 1 7 . 1 . 1 5 5 ARG H H 1 8.344 . . . . . . . . 6 R H . 50757 1 8 . 1 . 1 5 5 ARG N N 15 119.755 . . . . . . . . 6 R N . 50757 1 9 . 1 . 1 6 6 VAL H H 1 8.893 . . . . . . . . 7 V H . 50757 1 10 . 1 . 1 6 6 VAL N N 15 119.026 . . . . . . . . 7 V N . 50757 1 11 . 1 . 1 7 7 LYS H H 1 8.203 . . . . . . . . 8 K H . 50757 1 12 . 1 . 1 7 7 LYS N N 15 117.172 . . . . . . . . 8 K N . 50757 1 13 . 1 . 1 8 8 LYS H H 1 8.268 . . . . . . . . 9 K H . 50757 1 14 . 1 . 1 8 8 LYS N N 15 120.456 . . . . . . . . 9 K N . 50757 1 15 . 1 . 1 9 9 ILE H H 1 7.626 . . . . . . . . 10 I H . 50757 1 16 . 1 . 1 9 9 ILE N N 15 119.423 . . . . . . . . 10 I N . 50757 1 17 . 1 . 1 10 10 ILE H H 1 8.334 . . . . . . . . 11 I H . 50757 1 18 . 1 . 1 10 10 ILE N N 15 118.94 . . . . . . . . 11 I N . 50757 1 19 . 1 . 1 11 11 GLY H H 1 8.464 . . . . . . . . 12 G H . 50757 1 20 . 1 . 1 11 11 GLY N N 15 105.384 . . . . . . . . 12 G N . 50757 1 21 . 1 . 1 12 12 GLU H H 1 8.187 . . . . . . . . 13 E H . 50757 1 22 . 1 . 1 12 12 GLU N N 15 120.25 . . . . . . . . 13 E N . 50757 1 23 . 1 . 1 13 13 GLN H H 1 8.419 . . . . . . . . 14 Q H . 50757 1 24 . 1 . 1 13 13 GLN N N 15 117.339 . . . . . . . . 14 Q N . 50757 1 25 . 1 . 1 14 14 LEU H H 1 8.113 . . . . . . . . 15 L H . 50757 1 26 . 1 . 1 14 14 LEU N N 15 113.507 . . . . . . . . 15 L N . 50757 1 27 . 1 . 1 15 15 GLY H H 1 7.803 . . . . . . . . 16 G H . 50757 1 28 . 1 . 1 15 15 GLY N N 15 109.807 . . . . . . . . 16 G N . 50757 1 29 . 1 . 1 16 16 VAL H H 1 7.87 . . . . . . . . 17 V H . 50757 1 30 . 1 . 1 16 16 VAL N N 15 114.711 . . . . . . . . 17 V N . 50757 1 31 . 1 . 1 17 17 LYS H H 1 8.524 . . . . . . . . 18 K H . 50757 1 32 . 1 . 1 17 17 LYS N N 15 123.155 . . . . . . . . 18 K N . 50757 1 33 . 1 . 1 18 18 GLN H H 1 8.776 . . . . . . . . 19 Q H . 50757 1 34 . 1 . 1 18 18 GLN N N 15 122.993 . . . . . . . . 19 Q N . 50757 1 35 . 1 . 1 19 19 GLU H H 1 9.403 . . . . . . . . 20 E H . 50757 1 36 . 1 . 1 19 19 GLU N N 15 116.551 . . . . . . . . 20 E N . 50757 1 37 . 1 . 1 20 20 GLU H H 1 7.872 . . . . . . . . 21 E H . 50757 1 38 . 1 . 1 20 20 GLU N N 15 116.999 . . . . . . . . 21 E N . 50757 1 39 . 1 . 1 21 21 VAL H H 1 7.52 . . . . . . . . 22 V H . 50757 1 40 . 1 . 1 21 21 VAL N N 15 122.311 . . . . . . . . 22 V N . 50757 1 41 . 1 . 1 22 22 THR H H 1 7.303 . . . . . . . . 23 T H . 50757 1 42 . 1 . 1 22 22 THR N N 15 115.591 . . . . . . . . 23 T N . 50757 1 43 . 1 . 1 23 23 ASN H H 1 8.575 . . . . . . . . 24 N H . 50757 1 44 . 1 . 1 23 23 ASN N N 15 118.803 . . . . . . . . 24 N N . 50757 1 45 . 1 . 1 24 24 ASN H H 1 8.078 . . . . . . . . 25 N H . 50757 1 46 . 1 . 1 24 24 ASN N N 15 112.013 . . . . . . . . 25 N N . 50757 1 47 . 1 . 1 25 25 ALA H H 1 7.281 . . . . . . . . 26 A H . 50757 1 48 . 1 . 1 25 25 ALA N N 15 122.921 . . . . . . . . 26 A N . 50757 1 49 . 1 . 1 26 26 SER H H 1 9.91 . . . . . . . . 27 S H . 50757 1 50 . 1 . 1 26 26 SER N N 15 116.949 . . . . . . . . 27 S N . 50757 1 51 . 1 . 1 27 27 PHE H H 1 7.558 . . . . . . . . 28 F H . 50757 1 52 . 1 . 1 27 27 PHE N N 15 124.796 . . . . . . . . 28 F N . 50757 1 53 . 1 . 1 28 28 VAL H H 1 8.726 . . . . . . . . 29 V H . 50757 1 54 . 1 . 1 28 28 VAL N N 15 116.527 . . . . . . . . 29 V N . 50757 1 55 . 1 . 1 29 29 GLU H H 1 8.289 . . . . . . . . 30 E H . 50757 1 56 . 1 . 1 29 29 GLU N N 15 116.879 . . . . . . . . 30 E N . 50757 1 57 . 1 . 1 30 30 ASP H H 1 7.752 . . . . . . . . 31 D H . 50757 1 58 . 1 . 1 30 30 ASP N N 15 114.035 . . . . . . . . 31 D N . 50757 1 59 . 1 . 1 31 31 LEU H H 1 7.372 . . . . . . . . 32 L H . 50757 1 60 . 1 . 1 31 31 LEU N N 15 115.404 . . . . . . . . 32 L N . 50757 1 61 . 1 . 1 32 32 GLY H H 1 7.204 . . . . . . . . 33 G H . 50757 1 62 . 1 . 1 32 32 GLY N N 15 106.348 . . . . . . . . 33 G N . 50757 1 63 . 1 . 1 33 33 ALA H H 1 8.425 . . . . . . . . 34 A H . 50757 1 64 . 1 . 1 33 33 ALA N N 15 122.519 . . . . . . . . 34 A N . 50757 1 65 . 1 . 1 34 34 ASP H H 1 9.289 . . . . . . . . 35 D H . 50757 1 66 . 1 . 1 34 34 ASP N N 15 123.209 . . . . . . . . 35 D N . 50757 1 67 . 1 . 1 35 35 SER H H 1 8.684 . . . . . . . . 36 S H . 50757 1 68 . 1 . 1 35 35 SER N N 15 113.57 . . . . . . . . 36 S N . 50757 1 69 . 1 . 1 36 36 LEU H H 1 8.188 . . . . . . . . 37 L H . 50757 1 70 . 1 . 1 36 36 LEU N N 15 123.759 . . . . . . . . 37 L N . 50757 1 71 . 1 . 1 37 37 ASP H H 1 8.281 . . . . . . . . 38 D H . 50757 1 72 . 1 . 1 37 37 ASP N N 15 119.788 . . . . . . . . 38 D N . 50757 1 73 . 1 . 1 38 38 THR H H 1 8.124 . . . . . . . . 39 T H . 50757 1 74 . 1 . 1 38 38 THR N N 15 111.473 . . . . . . . . 39 T N . 50757 1 75 . 1 . 1 39 39 VAL H H 1 7.244 . . . . . . . . 40 V H . 50757 1 76 . 1 . 1 39 39 VAL N N 15 121.068 . . . . . . . . 40 V N . 50757 1 77 . 1 . 1 40 40 GLU H H 1 7.764 . . . . . . . . 41 E H . 50757 1 78 . 1 . 1 40 40 GLU N N 15 119.34 . . . . . . . . 41 E N . 50757 1 79 . 1 . 1 41 41 LEU H H 1 8.325 . . . . . . . . 42 L H . 50757 1 80 . 1 . 1 41 41 LEU N N 15 121.223 . . . . . . . . 42 L N . 50757 1 81 . 1 . 1 42 42 VAL H H 1 7.99 . . . . . . . . 43 V H . 50757 1 82 . 1 . 1 42 42 VAL N N 15 118.906 . . . . . . . . 43 V N . 50757 1 83 . 1 . 1 43 43 MET H H 1 7.767 . . . . . . . . 44 M H . 50757 1 84 . 1 . 1 43 43 MET N N 15 116.915 . . . . . . . . 44 M N . 50757 1 85 . 1 . 1 44 44 ALA H H 1 8.114 . . . . . . . . 45 A H . 50757 1 86 . 1 . 1 44 44 ALA N N 15 121.29 . . . . . . . . 45 A N . 50757 1 87 . 1 . 1 45 45 LEU H H 1 8.344 . . . . . . . . 46 L H . 50757 1 88 . 1 . 1 45 45 LEU N N 15 119.755 . . . . . . . . 46 L N . 50757 1 89 . 1 . 1 46 46 GLU H H 1 8.708 . . . . . . . . 47 E H . 50757 1 90 . 1 . 1 46 46 GLU N N 15 119.982 . . . . . . . . 47 E N . 50757 1 91 . 1 . 1 47 47 GLU H H 1 7.872 . . . . . . . . 48 E H . 50757 1 92 . 1 . 1 47 47 GLU N N 15 116.999 . . . . . . . . 48 E N . 50757 1 93 . 1 . 1 48 48 GLU H H 1 7.941 . . . . . . . . 49 E H . 50757 1 94 . 1 . 1 48 48 GLU N N 15 119.209 . . . . . . . . 49 E N . 50757 1 95 . 1 . 1 49 49 PHE H H 1 7.76 . . . . . . . . 50 F H . 50757 1 96 . 1 . 1 49 49 PHE N N 15 111.588 . . . . . . . . 50 F N . 50757 1 97 . 1 . 1 50 50 ASP H H 1 7.88 . . . . . . . . 51 D H . 50757 1 98 . 1 . 1 50 50 ASP N N 15 122.305 . . . . . . . . 51 D N . 50757 1 99 . 1 . 1 51 51 THR H H 1 8.011 . . . . . . . . 52 T H . 50757 1 100 . 1 . 1 51 51 THR N N 15 112.192 . . . . . . . . 52 T N . 50757 1 101 . 1 . 1 52 52 GLU H H 1 8.116 . . . . . . . . 53 E H . 50757 1 102 . 1 . 1 52 52 GLU N N 15 122.315 . . . . . . . . 53 E N . 50757 1 103 . 1 . 1 53 53 ILE H H 1 10.368 . . . . . . . . 54 I H . 50757 1 104 . 1 . 1 53 53 ILE N N 15 128.931 . . . . . . . . 54 I N . 50757 1 105 . 1 . 1 55 55 ASP H H 1 8.899 . . . . . . . . 56 D H . 50757 1 106 . 1 . 1 55 55 ASP N N 15 125.505 . . . . . . . . 56 D N . 50757 1 107 . 1 . 1 56 56 GLU H H 1 9.229 . . . . . . . . 57 E H . 50757 1 108 . 1 . 1 56 56 GLU N N 15 116.112 . . . . . . . . 57 E N . 50757 1 109 . 1 . 1 57 57 GLU H H 1 7.204 . . . . . . . . 58 E H . 50757 1 110 . 1 . 1 57 57 GLU N N 15 116.007 . . . . . . . . 58 E N . 50757 1 111 . 1 . 1 58 58 ALA H H 1 8.106 . . . . . . . . 59 A H . 50757 1 112 . 1 . 1 58 58 ALA N N 15 122.914 . . . . . . . . 59 A N . 50757 1 113 . 1 . 1 59 59 GLU H H 1 7.548 . . . . . . . . 60 E H . 50757 1 114 . 1 . 1 59 59 GLU N N 15 112.456 . . . . . . . . 60 E N . 50757 1 115 . 1 . 1 60 60 LYS H H 1 7.026 . . . . . . . . 61 K H . 50757 1 116 . 1 . 1 60 60 LYS N N 15 114.239 . . . . . . . . 61 K N . 50757 1 117 . 1 . 1 61 61 ILE H H 1 7.638 . . . . . . . . 62 I H . 50757 1 118 . 1 . 1 61 61 ILE N N 15 122.998 . . . . . . . . 62 I N . 50757 1 119 . 1 . 1 62 62 THR H H 1 8.011 . . . . . . . . 63 T H . 50757 1 120 . 1 . 1 62 62 THR N N 15 112.192 . . . . . . . . 63 T N . 50757 1 121 . 1 . 1 63 63 THR H H 1 7.249 . . . . . . . . 64 T H . 50757 1 122 . 1 . 1 63 63 THR N N 15 110.084 . . . . . . . . 64 T N . 50757 1 123 . 1 . 1 64 64 VAL H H 1 7.951 . . . . . . . . 65 V H . 50757 1 124 . 1 . 1 64 64 VAL N N 15 121.409 . . . . . . . . 65 V N . 50757 1 125 . 1 . 1 65 65 GLN H H 1 8.708 . . . . . . . . 66 Q H . 50757 1 126 . 1 . 1 65 65 GLN N N 15 118.007 . . . . . . . . 66 Q N . 50757 1 127 . 1 . 1 66 66 ALA H H 1 7.764 . . . . . . . . 67 A H . 50757 1 128 . 1 . 1 66 66 ALA N N 15 119.34 . . . . . . . . 67 A N . 50757 1 129 . 1 . 1 67 67 ALA H H 1 7.948 . . . . . . . . 68 A H . 50757 1 130 . 1 . 1 67 67 ALA N N 15 122.947 . . . . . . . . 68 A N . 50757 1 131 . 1 . 1 68 68 ILE H H 1 8.119 . . . . . . . . 69 I H . 50757 1 132 . 1 . 1 68 68 ILE N N 15 119.205 . . . . . . . . 69 I N . 50757 1 133 . 1 . 1 69 69 ASP H H 1 9.096 . . . . . . . . 70 D H . 50757 1 134 . 1 . 1 69 69 ASP N N 15 119.228 . . . . . . . . 70 D N . 50757 1 135 . 1 . 1 70 70 TYR H H 1 8.16 . . . . . . . . 71 Y H . 50757 1 136 . 1 . 1 70 70 TYR N N 15 121.792 . . . . . . . . 71 Y N . 50757 1 137 . 1 . 1 71 71 ILE H H 1 8.187 . . . . . . . . 72 I H . 50757 1 138 . 1 . 1 71 71 ILE N N 15 120.25 . . . . . . . . 72 I N . 50757 1 139 . 1 . 1 72 72 ASN H H 1 8.833 . . . . . . . . 73 N H . 50757 1 140 . 1 . 1 72 72 ASN N N 15 118.276 . . . . . . . . 73 N N . 50757 1 141 . 1 . 1 73 73 GLY H H 1 7.83 . . . . . . . . 74 G H . 50757 1 142 . 1 . 1 73 73 GLY N N 15 104.989 . . . . . . . . 74 G N . 50757 1 143 . 1 . 1 74 74 HIS H H 1 7.647 . . . . . . . . 75 H H . 50757 1 144 . 1 . 1 74 74 HIS N N 15 118.557 . . . . . . . . 75 H N . 50757 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 50757 _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 LipB titration saturated' . . . 50757 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 . . 50757 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 8.65 . . . . . . . . 3 I H . 50757 2 2 . 1 . 1 2 2 ILE N N 15 121.495 . . . . . . . . 3 I N . 50757 2 3 . 1 . 1 3 3 GLU H H 1 8.611 . . . . . . . . 4 E H . 50757 2 4 . 1 . 1 3 3 GLU N N 15 118.837 . . . . . . . . 4 E N . 50757 2 5 . 1 . 1 4 4 GLU H H 1 7.881 . . . . . . . . 5 E H . 50757 2 6 . 1 . 1 4 4 GLU N N 15 117.486 . . . . . . . . 5 E N . 50757 2 7 . 1 . 1 5 5 ARG H H 1 8.346 . . . . . . . . 6 R H . 50757 2 8 . 1 . 1 5 5 ARG N N 15 119.991 . . . . . . . . 6 R N . 50757 2 9 . 1 . 1 6 6 VAL H H 1 8.923 . . . . . . . . 7 V H . 50757 2 10 . 1 . 1 6 6 VAL N N 15 119.141 . . . . . . . . 7 V N . 50757 2 11 . 1 . 1 7 7 LYS H H 1 8.203 . . . . . . . . 8 K H . 50757 2 12 . 1 . 1 7 7 LYS N N 15 117.547 . . . . . . . . 8 K N . 50757 2 13 . 1 . 1 8 8 LYS H H 1 8.249 . . . . . . . . 9 K H . 50757 2 14 . 1 . 1 8 8 LYS N N 15 120.478 . . . . . . . . 9 K N . 50757 2 15 . 1 . 1 9 9 ILE H H 1 7.643 . . . . . . . . 10 I H . 50757 2 16 . 1 . 1 9 9 ILE N N 15 118.813 . . . . . . . . 10 I N . 50757 2 17 . 1 . 1 10 10 ILE H H 1 8.286 . . . . . . . . 11 I H . 50757 2 18 . 1 . 1 10 10 ILE N N 15 119.115 . . . . . . . . 11 I N . 50757 2 19 . 1 . 1 11 11 GLY H H 1 8.466 . . . . . . . . 12 G H . 50757 2 20 . 1 . 1 11 11 GLY N N 15 105.447 . . . . . . . . 12 G N . 50757 2 21 . 1 . 1 12 12 GLU H H 1 8.204 . . . . . . . . 13 E H . 50757 2 22 . 1 . 1 12 12 GLU N N 15 120.197 . . . . . . . . 13 E N . 50757 2 23 . 1 . 1 13 13 GLN H H 1 8.414 . . . . . . . . 14 Q H . 50757 2 24 . 1 . 1 13 13 GLN N N 15 117.425 . . . . . . . . 14 Q N . 50757 2 25 . 1 . 1 14 14 LEU H H 1 8.051 . . . . . . . . 15 L H . 50757 2 26 . 1 . 1 14 14 LEU N N 15 113.315 . . . . . . . . 15 L N . 50757 2 27 . 1 . 1 15 15 GLY H H 1 7.78 . . . . . . . . 16 G H . 50757 2 28 . 1 . 1 15 15 GLY N N 15 109.817 . . . . . . . . 16 G N . 50757 2 29 . 1 . 1 16 16 VAL H H 1 7.845 . . . . . . . . 17 V H . 50757 2 30 . 1 . 1 16 16 VAL N N 15 114.21 . . . . . . . . 17 V N . 50757 2 31 . 1 . 1 17 17 LYS H H 1 8.545 . . . . . . . . 18 K H . 50757 2 32 . 1 . 1 17 17 LYS N N 15 122.979 . . . . . . . . 18 K N . 50757 2 33 . 1 . 1 18 18 GLN H H 1 8.779 . . . . . . . . 19 Q H . 50757 2 34 . 1 . 1 18 18 GLN N N 15 122.803 . . . . . . . . 19 Q N . 50757 2 35 . 1 . 1 19 19 GLU H H 1 9.415 . . . . . . . . 20 E H . 50757 2 36 . 1 . 1 19 19 GLU N N 15 116.653 . . . . . . . . 20 E N . 50757 2 37 . 1 . 1 20 20 GLU H H 1 7.866 . . . . . . . . 21 E H . 50757 2 38 . 1 . 1 20 20 GLU N N 15 116.912 . . . . . . . . 21 E N . 50757 2 39 . 1 . 1 21 21 VAL H H 1 7.534 . . . . . . . . 22 V H . 50757 2 40 . 1 . 1 21 21 VAL N N 15 122.284 . . . . . . . . 22 V N . 50757 2 41 . 1 . 1 22 22 THR H H 1 7.326 . . . . . . . . 23 T H . 50757 2 42 . 1 . 1 22 22 THR N N 15 115.451 . . . . . . . . 23 T N . 50757 2 43 . 1 . 1 23 23 ASN H H 1 8.579 . . . . . . . . 24 N H . 50757 2 44 . 1 . 1 23 23 ASN N N 15 118.926 . . . . . . . . 24 N N . 50757 2 45 . 1 . 1 24 24 ASN H H 1 8.106 . . . . . . . . 25 N H . 50757 2 46 . 1 . 1 24 24 ASN N N 15 111.888 . . . . . . . . 25 N N . 50757 2 47 . 1 . 1 25 25 ALA H H 1 7.327 . . . . . . . . 26 A H . 50757 2 48 . 1 . 1 25 25 ALA N N 15 122.849 . . . . . . . . 26 A N . 50757 2 49 . 1 . 1 26 26 SER H H 1 9.981 . . . . . . . . 27 S H . 50757 2 50 . 1 . 1 26 26 SER N N 15 117.295 . . . . . . . . 27 S N . 50757 2 51 . 1 . 1 27 27 PHE H H 1 7.589 . . . . . . . . 28 F H . 50757 2 52 . 1 . 1 27 27 PHE N N 15 125.749 . . . . . . . . 28 F N . 50757 2 53 . 1 . 1 28 28 VAL H H 1 8.712 . . . . . . . . 29 V H . 50757 2 54 . 1 . 1 28 28 VAL N N 15 116.923 . . . . . . . . 29 V N . 50757 2 55 . 1 . 1 29 29 GLU H H 1 8.258 . . . . . . . . 30 E H . 50757 2 56 . 1 . 1 29 29 GLU N N 15 117.235 . . . . . . . . 30 E N . 50757 2 57 . 1 . 1 30 30 ASP H H 1 7.803 . . . . . . . . 31 D H . 50757 2 58 . 1 . 1 30 30 ASP N N 15 113.699 . . . . . . . . 31 D N . 50757 2 59 . 1 . 1 31 31 LEU H H 1 7.377 . . . . . . . . 32 L H . 50757 2 60 . 1 . 1 31 31 LEU N N 15 115.751 . . . . . . . . 32 L N . 50757 2 61 . 1 . 1 32 32 GLY H H 1 7.286 . . . . . . . . 33 G H . 50757 2 62 . 1 . 1 32 32 GLY N N 15 106.61 . . . . . . . . 33 G N . 50757 2 63 . 1 . 1 33 33 ALA H H 1 8.469 . . . . . . . . 34 A H . 50757 2 64 . 1 . 1 33 33 ALA N N 15 122.756 . . . . . . . . 34 A N . 50757 2 65 . 1 . 1 34 34 ASP H H 1 9.316 . . . . . . . . 35 D H . 50757 2 66 . 1 . 1 34 34 ASP N N 15 122.595 . . . . . . . . 35 D N . 50757 2 67 . 1 . 1 35 35 SER H H 1 8.61 . . . . . . . . 36 S H . 50757 2 68 . 1 . 1 35 35 SER N N 15 111.802 . . . . . . . . 36 S N . 50757 2 69 . 1 . 1 36 36 LEU H H 1 8.062 . . . . . . . . 37 L H . 50757 2 70 . 1 . 1 36 36 LEU N N 15 123.736 . . . . . . . . 37 L N . 50757 2 71 . 1 . 1 37 37 ASP H H 1 8.307 . . . . . . . . 38 D H . 50757 2 72 . 1 . 1 37 37 ASP N N 15 119.848 . . . . . . . . 38 D N . 50757 2 73 . 1 . 1 38 38 THR H H 1 8.162 . . . . . . . . 39 T H . 50757 2 74 . 1 . 1 38 38 THR N N 15 110.342 . . . . . . . . 39 T N . 50757 2 75 . 1 . 1 39 39 VAL H H 1 7.211 . . . . . . . . 40 V H . 50757 2 76 . 1 . 1 39 39 VAL N N 15 121.69 . . . . . . . . 40 V N . 50757 2 77 . 1 . 1 40 40 GLU H H 1 7.77 . . . . . . . . 41 E H . 50757 2 78 . 1 . 1 40 40 GLU N N 15 119.512 . . . . . . . . 41 E N . 50757 2 79 . 1 . 1 41 41 LEU H H 1 8.499 . . . . . . . . 42 L H . 50757 2 80 . 1 . 1 41 41 LEU N N 15 121.227 . . . . . . . . 42 L N . 50757 2 81 . 1 . 1 42 42 VAL H H 1 7.975 . . . . . . . . 43 V H . 50757 2 82 . 1 . 1 42 42 VAL N N 15 119.548 . . . . . . . . 43 V N . 50757 2 83 . 1 . 1 43 43 MET H H 1 7.866 . . . . . . . . 44 M H . 50757 2 84 . 1 . 1 43 43 MET N N 15 116.912 . . . . . . . . 44 M N . 50757 2 85 . 1 . 1 44 44 ALA H H 1 8.151 . . . . . . . . 45 A H . 50757 2 86 . 1 . 1 44 44 ALA N N 15 121.314 . . . . . . . . 45 A N . 50757 2 87 . 1 . 1 45 45 LEU H H 1 8.346 . . . . . . . . 46 L H . 50757 2 88 . 1 . 1 45 45 LEU N N 15 119.991 . . . . . . . . 46 L N . 50757 2 89 . 1 . 1 46 46 GLU H H 1 8.637 . . . . . . . . 47 E H . 50757 2 90 . 1 . 1 46 46 GLU N N 15 120.199 . . . . . . . . 47 E N . 50757 2 91 . 1 . 1 47 47 GLU H H 1 7.866 . . . . . . . . 48 E H . 50757 2 92 . 1 . 1 47 47 GLU N N 15 116.912 . . . . . . . . 48 E N . 50757 2 93 . 1 . 1 48 48 GLU H H 1 7.93 . . . . . . . . 49 E H . 50757 2 94 . 1 . 1 48 48 GLU N N 15 120.139 . . . . . . . . 49 E N . 50757 2 95 . 1 . 1 49 49 PHE H H 1 7.762 . . . . . . . . 50 F H . 50757 2 96 . 1 . 1 49 49 PHE N N 15 111.699 . . . . . . . . 50 F N . 50757 2 97 . 1 . 1 50 50 ASP H H 1 7.878 . . . . . . . . 51 D H . 50757 2 98 . 1 . 1 50 50 ASP N N 15 122.047 . . . . . . . . 51 D N . 50757 2 99 . 1 . 1 51 51 THR H H 1 8.106 . . . . . . . . 52 T H . 50757 2 100 . 1 . 1 51 51 THR N N 15 111.888 . . . . . . . . 52 T N . 50757 2 101 . 1 . 1 52 52 GLU H H 1 8.115 . . . . . . . . 53 E H . 50757 2 102 . 1 . 1 52 52 GLU N N 15 122.504 . . . . . . . . 53 E N . 50757 2 103 . 1 . 1 53 53 ILE H H 1 10.368 . . . . . . . . 54 I H . 50757 2 104 . 1 . 1 53 53 ILE N N 15 128.931 . . . . . . . . 54 I N . 50757 2 105 . 1 . 1 55 55 ASP H H 1 8.956 . . . . . . . . 56 D H . 50757 2 106 . 1 . 1 55 55 ASP N N 15 124.756 . . . . . . . . 56 D N . 50757 2 107 . 1 . 1 56 56 GLU H H 1 9.415 . . . . . . . . 57 E H . 50757 2 108 . 1 . 1 56 56 GLU N N 15 116.653 . . . . . . . . 57 E N . 50757 2 109 . 1 . 1 57 57 GLU H H 1 7.218 . . . . . . . . 58 E H . 50757 2 110 . 1 . 1 57 57 GLU N N 15 116.014 . . . . . . . . 58 E N . 50757 2 111 . 1 . 1 58 58 ALA H H 1 8.115 . . . . . . . . 59 A H . 50757 2 112 . 1 . 1 58 58 ALA N N 15 122.504 . . . . . . . . 59 A N . 50757 2 113 . 1 . 1 59 59 GLU H H 1 7.553 . . . . . . . . 60 E H . 50757 2 114 . 1 . 1 59 59 GLU N N 15 112.458 . . . . . . . . 60 E N . 50757 2 115 . 1 . 1 60 60 LYS H H 1 7.105 . . . . . . . . 61 K H . 50757 2 116 . 1 . 1 60 60 LYS N N 15 114.424 . . . . . . . . 61 K N . 50757 2 117 . 1 . 1 61 61 ILE H H 1 7.638 . . . . . . . . 62 I H . 50757 2 118 . 1 . 1 61 61 ILE N N 15 122.371 . . . . . . . . 62 I N . 50757 2 119 . 1 . 1 62 62 THR H H 1 8.106 . . . . . . . . 63 T H . 50757 2 120 . 1 . 1 62 62 THR N N 15 111.888 . . . . . . . . 63 T N . 50757 2 121 . 1 . 1 63 63 THR H H 1 7.11 . . . . . . . . 64 T H . 50757 2 122 . 1 . 1 63 63 THR N N 15 110.54 . . . . . . . . 64 T N . 50757 2 123 . 1 . 1 64 64 VAL H H 1 7.97 . . . . . . . . 65 V H . 50757 2 124 . 1 . 1 64 64 VAL N N 15 120.692 . . . . . . . . 65 V N . 50757 2 125 . 1 . 1 65 65 GLN H H 1 8.704 . . . . . . . . 66 Q H . 50757 2 126 . 1 . 1 65 65 GLN N N 15 117.894 . . . . . . . . 66 Q N . 50757 2 127 . 1 . 1 66 66 ALA H H 1 7.825 . . . . . . . . 67 A H . 50757 2 128 . 1 . 1 66 66 ALA N N 15 119.615 . . . . . . . . 67 A N . 50757 2 129 . 1 . 1 67 67 ALA H H 1 7.985 . . . . . . . . 68 A H . 50757 2 130 . 1 . 1 67 67 ALA N N 15 123.653 . . . . . . . . 68 A N . 50757 2 131 . 1 . 1 68 68 ILE H H 1 8.106 . . . . . . . . 69 I H . 50757 2 132 . 1 . 1 68 68 ILE N N 15 119.327 . . . . . . . . 69 I N . 50757 2 133 . 1 . 1 69 69 ASP H H 1 9.15 . . . . . . . . 70 D H . 50757 2 134 . 1 . 1 69 69 ASP N N 15 118.992 . . . . . . . . 70 D N . 50757 2 135 . 1 . 1 70 70 TYR H H 1 8.151 . . . . . . . . 71 Y H . 50757 2 136 . 1 . 1 70 70 TYR N N 15 121.314 . . . . . . . . 71 Y N . 50757 2 137 . 1 . 1 71 71 ILE H H 1 8.204 . . . . . . . . 72 I H . 50757 2 138 . 1 . 1 71 71 ILE N N 15 120.197 . . . . . . . . 72 I N . 50757 2 139 . 1 . 1 72 72 ASN H H 1 8.835 . . . . . . . . 73 N H . 50757 2 140 . 1 . 1 72 72 ASN N N 15 118.284 . . . . . . . . 73 N N . 50757 2 141 . 1 . 1 73 73 GLY H H 1 7.804 . . . . . . . . 74 G H . 50757 2 142 . 1 . 1 73 73 GLY N N 15 105.097 . . . . . . . . 74 G N . 50757 2 143 . 1 . 1 74 74 HIS H H 1 7.643 . . . . . . . . 75 H H . 50757 2 144 . 1 . 1 74 74 HIS N N 15 118.813 . . . . . . . . 75 H N . 50757 2 stop_ save_