data_50559 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50559 _Entry.Title ; Titration of C8-AcpP with the E. coli thioesterase 1 TesA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-11 _Entry.Accession_date 2020-11-11 _Entry.Last_release_date 2020-11-11 _Entry.Original_release_date 2020-11-11 _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 . . . . 50559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 143 50559 '1H chemical shifts' 143 50559 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 . 50559 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50554 'C8-AcpP FabF titration' 50559 BMRB 50560 'Titration of AcpP with the E. coli 3-oxoacyl-[acyl-carrier-protein] reductase FabG' 50559 BMRB 50561 'Titration of C8-AcpP with the E. coli Enoyl-[acyl-carrier-protein] reductase FabI' 50559 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50559 _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. . . 50559 1 2 Terra Sztain T. . . . 50559 1 3 Ashay Patel A. . . . 50559 1 4 'D John' Lee D. J. . . 50559 1 5 Megan Young M. A. . . 50559 1 6 Ruben Abagyan R. . . . 50559 1 7 Michael Burkart M. D. . . 50559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50559 _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 C8 pantetheine probe was loaded overnight in a chemoenzymatic reaction to create a stable octanoic pantetheine probe. ; _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' . 50559 1 2 TesA 2 $entity_2 . . no native no yes . 'Titrated partner protein' . 50559 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' 50559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50559 _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 ; MGSSHHHHHHSSGLVPRGSH MMSTIEERVKKIIGEQLGVK QEEVTNNASFVEDLGADSLD TVELVMALEEEFDTEIPDEE AEKITTVQAAIDYINGHQA ; _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 99 _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 -21 MET . 50559 1 2 -20 GLY . 50559 1 3 -19 SER . 50559 1 4 -18 SER . 50559 1 5 -17 HIS . 50559 1 6 -16 HIS . 50559 1 7 -15 HIS . 50559 1 8 -14 HIS . 50559 1 9 -13 HIS . 50559 1 10 -12 HIS . 50559 1 11 -11 SER . 50559 1 12 -10 SER . 50559 1 13 -9 GLY . 50559 1 14 -8 LEU . 50559 1 15 -7 VAL . 50559 1 16 -6 PRO . 50559 1 17 -5 ARG . 50559 1 18 -4 GLY . 50559 1 19 -3 SER . 50559 1 20 -2 HIS . 50559 1 21 -1 MET . 50559 1 22 0 MET . 50559 1 23 1 SER . 50559 1 24 2 THR . 50559 1 25 3 ILE . 50559 1 26 4 GLU . 50559 1 27 5 GLU . 50559 1 28 6 ARG . 50559 1 29 7 VAL . 50559 1 30 8 LYS . 50559 1 31 9 LYS . 50559 1 32 10 ILE . 50559 1 33 11 ILE . 50559 1 34 12 GLY . 50559 1 35 13 GLU . 50559 1 36 14 GLN . 50559 1 37 15 LEU . 50559 1 38 16 GLY . 50559 1 39 17 VAL . 50559 1 40 18 LYS . 50559 1 41 19 GLN . 50559 1 42 20 GLU . 50559 1 43 21 GLU . 50559 1 44 22 VAL . 50559 1 45 23 THR . 50559 1 46 24 ASN . 50559 1 47 25 ASN . 50559 1 48 26 ALA . 50559 1 49 27 SER . 50559 1 50 28 PHE . 50559 1 51 29 VAL . 50559 1 52 30 GLU . 50559 1 53 31 ASP . 50559 1 54 32 LEU . 50559 1 55 33 GLY . 50559 1 56 34 ALA . 50559 1 57 35 ASP . 50559 1 58 36 SER . 50559 1 59 37 LEU . 50559 1 60 38 ASP . 50559 1 61 39 THR . 50559 1 62 40 VAL . 50559 1 63 41 GLU . 50559 1 64 42 LEU . 50559 1 65 43 VAL . 50559 1 66 44 MET . 50559 1 67 45 ALA . 50559 1 68 46 LEU . 50559 1 69 47 GLU . 50559 1 70 48 GLU . 50559 1 71 49 GLU . 50559 1 72 50 PHE . 50559 1 73 51 ASP . 50559 1 74 52 THR . 50559 1 75 53 GLU . 50559 1 76 54 ILE . 50559 1 77 55 PRO . 50559 1 78 56 ASP . 50559 1 79 57 GLU . 50559 1 80 58 GLU . 50559 1 81 59 ALA . 50559 1 82 60 GLU . 50559 1 83 61 LYS . 50559 1 84 62 ILE . 50559 1 85 63 THR . 50559 1 86 64 THR . 50559 1 87 65 VAL . 50559 1 88 66 GLN . 50559 1 89 67 ALA . 50559 1 90 68 ALA . 50559 1 91 69 ILE . 50559 1 92 70 ASP . 50559 1 93 71 TYR . 50559 1 94 72 ILE . 50559 1 95 73 ASN . 50559 1 96 74 GLY . 50559 1 97 75 HIS . 50559 1 98 76 GLN . 50559 1 99 77 ALA . 50559 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 50559 1 . GLY 2 2 50559 1 . SER 3 3 50559 1 . SER 4 4 50559 1 . HIS 5 5 50559 1 . HIS 6 6 50559 1 . HIS 7 7 50559 1 . HIS 8 8 50559 1 . HIS 9 9 50559 1 . HIS 10 10 50559 1 . SER 11 11 50559 1 . SER 12 12 50559 1 . GLY 13 13 50559 1 . LEU 14 14 50559 1 . VAL 15 15 50559 1 . PRO 16 16 50559 1 . ARG 17 17 50559 1 . GLY 18 18 50559 1 . SER 19 19 50559 1 . HIS 20 20 50559 1 . MET 21 21 50559 1 . MET 22 22 50559 1 . SER 23 23 50559 1 . THR 24 24 50559 1 . ILE 25 25 50559 1 . GLU 26 26 50559 1 . GLU 27 27 50559 1 . ARG 28 28 50559 1 . VAL 29 29 50559 1 . LYS 30 30 50559 1 . LYS 31 31 50559 1 . ILE 32 32 50559 1 . ILE 33 33 50559 1 . GLY 34 34 50559 1 . GLU 35 35 50559 1 . GLN 36 36 50559 1 . LEU 37 37 50559 1 . GLY 38 38 50559 1 . VAL 39 39 50559 1 . LYS 40 40 50559 1 . GLN 41 41 50559 1 . GLU 42 42 50559 1 . GLU 43 43 50559 1 . VAL 44 44 50559 1 . THR 45 45 50559 1 . ASN 46 46 50559 1 . ASN 47 47 50559 1 . ALA 48 48 50559 1 . SER 49 49 50559 1 . PHE 50 50 50559 1 . VAL 51 51 50559 1 . GLU 52 52 50559 1 . ASP 53 53 50559 1 . LEU 54 54 50559 1 . GLY 55 55 50559 1 . ALA 56 56 50559 1 . ASP 57 57 50559 1 . SER 58 58 50559 1 . LEU 59 59 50559 1 . ASP 60 60 50559 1 . THR 61 61 50559 1 . VAL 62 62 50559 1 . GLU 63 63 50559 1 . LEU 64 64 50559 1 . VAL 65 65 50559 1 . MET 66 66 50559 1 . ALA 67 67 50559 1 . LEU 68 68 50559 1 . GLU 69 69 50559 1 . GLU 70 70 50559 1 . GLU 71 71 50559 1 . PHE 72 72 50559 1 . ASP 73 73 50559 1 . THR 74 74 50559 1 . GLU 75 75 50559 1 . ILE 76 76 50559 1 . PRO 77 77 50559 1 . ASP 78 78 50559 1 . GLU 79 79 50559 1 . GLU 80 80 50559 1 . ALA 81 81 50559 1 . GLU 82 82 50559 1 . LYS 83 83 50559 1 . ILE 84 84 50559 1 . THR 85 85 50559 1 . THR 86 86 50559 1 . VAL 87 87 50559 1 . GLN 88 88 50559 1 . ALA 89 89 50559 1 . ALA 90 90 50559 1 . ILE 91 91 50559 1 . ASP 92 92 50559 1 . TYR 93 93 50559 1 . ILE 94 94 50559 1 . ASN 95 95 50559 1 . GLY 96 96 50559 1 . HIS 97 97 50559 1 . GLN 98 98 50559 1 . ALA 99 99 50559 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50559 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_3 _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 ; MMNFNNVFRWHLPFLFLVLL TFRAAAADTLLILGDSLSAG YRMSASAAWPALLNDKWQSK TSVVNASISGDTSQQGLARL PALLKQHQPRWVLVELGGND GLRGFQPQQTEQTLRQILQD VKAANAEPLLMQIRLPANYG RRYNEAFSAIYPKLAKEFDV PLLPFFMEEVYLKPQWMQDD GIHPNRDAQPFIADWMAKQL QPLVNHDS ; _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 208 _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 . 50559 2 2 . MET . 50559 2 3 . ASN . 50559 2 4 . PHE . 50559 2 5 . ASN . 50559 2 6 . ASN . 50559 2 7 . VAL . 50559 2 8 . PHE . 50559 2 9 . ARG . 50559 2 10 . TRP . 50559 2 11 . HIS . 50559 2 12 . LEU . 50559 2 13 . PRO . 50559 2 14 . PHE . 50559 2 15 . LEU . 50559 2 16 . PHE . 50559 2 17 . LEU . 50559 2 18 . VAL . 50559 2 19 . LEU . 50559 2 20 . LEU . 50559 2 21 . THR . 50559 2 22 . PHE . 50559 2 23 . ARG . 50559 2 24 . ALA . 50559 2 25 . ALA . 50559 2 26 . ALA . 50559 2 27 . ALA . 50559 2 28 . ASP . 50559 2 29 . THR . 50559 2 30 . LEU . 50559 2 31 . LEU . 50559 2 32 . ILE . 50559 2 33 . LEU . 50559 2 34 . GLY . 50559 2 35 . ASP . 50559 2 36 . SER . 50559 2 37 . LEU . 50559 2 38 . SER . 50559 2 39 . ALA . 50559 2 40 . GLY . 50559 2 41 . TYR . 50559 2 42 . ARG . 50559 2 43 . MET . 50559 2 44 . SER . 50559 2 45 . ALA . 50559 2 46 . SER . 50559 2 47 . ALA . 50559 2 48 . ALA . 50559 2 49 . TRP . 50559 2 50 . PRO . 50559 2 51 . ALA . 50559 2 52 . LEU . 50559 2 53 . LEU . 50559 2 54 . ASN . 50559 2 55 . ASP . 50559 2 56 . LYS . 50559 2 57 . TRP . 50559 2 58 . GLN . 50559 2 59 . SER . 50559 2 60 . LYS . 50559 2 61 . THR . 50559 2 62 . SER . 50559 2 63 . VAL . 50559 2 64 . VAL . 50559 2 65 . ASN . 50559 2 66 . ALA . 50559 2 67 . SER . 50559 2 68 . ILE . 50559 2 69 . SER . 50559 2 70 . GLY . 50559 2 71 . ASP . 50559 2 72 . THR . 50559 2 73 . SER . 50559 2 74 . GLN . 50559 2 75 . GLN . 50559 2 76 . GLY . 50559 2 77 . LEU . 50559 2 78 . ALA . 50559 2 79 . ARG . 50559 2 80 . LEU . 50559 2 81 . PRO . 50559 2 82 . ALA . 50559 2 83 . LEU . 50559 2 84 . LEU . 50559 2 85 . LYS . 50559 2 86 . GLN . 50559 2 87 . HIS . 50559 2 88 . GLN . 50559 2 89 . PRO . 50559 2 90 . ARG . 50559 2 91 . TRP . 50559 2 92 . VAL . 50559 2 93 . LEU . 50559 2 94 . VAL . 50559 2 95 . GLU . 50559 2 96 . LEU . 50559 2 97 . GLY . 50559 2 98 . GLY . 50559 2 99 . ASN . 50559 2 100 . ASP . 50559 2 101 . GLY . 50559 2 102 . LEU . 50559 2 103 . ARG . 50559 2 104 . GLY . 50559 2 105 . PHE . 50559 2 106 . GLN . 50559 2 107 . PRO . 50559 2 108 . GLN . 50559 2 109 . GLN . 50559 2 110 . THR . 50559 2 111 . GLU . 50559 2 112 . GLN . 50559 2 113 . THR . 50559 2 114 . LEU . 50559 2 115 . ARG . 50559 2 116 . GLN . 50559 2 117 . ILE . 50559 2 118 . LEU . 50559 2 119 . GLN . 50559 2 120 . ASP . 50559 2 121 . VAL . 50559 2 122 . LYS . 50559 2 123 . ALA . 50559 2 124 . ALA . 50559 2 125 . ASN . 50559 2 126 . ALA . 50559 2 127 . GLU . 50559 2 128 . PRO . 50559 2 129 . LEU . 50559 2 130 . LEU . 50559 2 131 . MET . 50559 2 132 . GLN . 50559 2 133 . ILE . 50559 2 134 . ARG . 50559 2 135 . LEU . 50559 2 136 . PRO . 50559 2 137 . ALA . 50559 2 138 . ASN . 50559 2 139 . TYR . 50559 2 140 . GLY . 50559 2 141 . ARG . 50559 2 142 . ARG . 50559 2 143 . TYR . 50559 2 144 . ASN . 50559 2 145 . GLU . 50559 2 146 . ALA . 50559 2 147 . PHE . 50559 2 148 . SER . 50559 2 149 . ALA . 50559 2 150 . ILE . 50559 2 151 . TYR . 50559 2 152 . PRO . 50559 2 153 . LYS . 50559 2 154 . LEU . 50559 2 155 . ALA . 50559 2 156 . LYS . 50559 2 157 . GLU . 50559 2 158 . PHE . 50559 2 159 . ASP . 50559 2 160 . VAL . 50559 2 161 . PRO . 50559 2 162 . LEU . 50559 2 163 . LEU . 50559 2 164 . PRO . 50559 2 165 . PHE . 50559 2 166 . PHE . 50559 2 167 . MET . 50559 2 168 . GLU . 50559 2 169 . GLU . 50559 2 170 . VAL . 50559 2 171 . TYR . 50559 2 172 . LEU . 50559 2 173 . LYS . 50559 2 174 . PRO . 50559 2 175 . GLN . 50559 2 176 . TRP . 50559 2 177 . MET . 50559 2 178 . GLN . 50559 2 179 . ASP . 50559 2 180 . ASP . 50559 2 181 . GLY . 50559 2 182 . ILE . 50559 2 183 . HIS . 50559 2 184 . PRO . 50559 2 185 . ASN . 50559 2 186 . ARG . 50559 2 187 . ASP . 50559 2 188 . ALA . 50559 2 189 . GLN . 50559 2 190 . PRO . 50559 2 191 . PHE . 50559 2 192 . ILE . 50559 2 193 . ALA . 50559 2 194 . ASP . 50559 2 195 . TRP . 50559 2 196 . MET . 50559 2 197 . ALA . 50559 2 198 . LYS . 50559 2 199 . GLN . 50559 2 200 . LEU . 50559 2 201 . GLN . 50559 2 202 . PRO . 50559 2 203 . LEU . 50559 2 204 . VAL . 50559 2 205 . ASN . 50559 2 206 . HIS . 50559 2 207 . ASP . 50559 2 208 . SER . 50559 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 50559 2 . MET 2 2 50559 2 . ASN 3 3 50559 2 . PHE 4 4 50559 2 . ASN 5 5 50559 2 . ASN 6 6 50559 2 . VAL 7 7 50559 2 . PHE 8 8 50559 2 . ARG 9 9 50559 2 . TRP 10 10 50559 2 . HIS 11 11 50559 2 . LEU 12 12 50559 2 . PRO 13 13 50559 2 . PHE 14 14 50559 2 . LEU 15 15 50559 2 . PHE 16 16 50559 2 . LEU 17 17 50559 2 . VAL 18 18 50559 2 . LEU 19 19 50559 2 . LEU 20 20 50559 2 . THR 21 21 50559 2 . PHE 22 22 50559 2 . ARG 23 23 50559 2 . ALA 24 24 50559 2 . ALA 25 25 50559 2 . ALA 26 26 50559 2 . ALA 27 27 50559 2 . ASP 28 28 50559 2 . THR 29 29 50559 2 . LEU 30 30 50559 2 . LEU 31 31 50559 2 . ILE 32 32 50559 2 . LEU 33 33 50559 2 . GLY 34 34 50559 2 . ASP 35 35 50559 2 . SER 36 36 50559 2 . LEU 37 37 50559 2 . SER 38 38 50559 2 . ALA 39 39 50559 2 . GLY 40 40 50559 2 . TYR 41 41 50559 2 . ARG 42 42 50559 2 . MET 43 43 50559 2 . SER 44 44 50559 2 . ALA 45 45 50559 2 . SER 46 46 50559 2 . ALA 47 47 50559 2 . ALA 48 48 50559 2 . TRP 49 49 50559 2 . PRO 50 50 50559 2 . ALA 51 51 50559 2 . LEU 52 52 50559 2 . LEU 53 53 50559 2 . ASN 54 54 50559 2 . ASP 55 55 50559 2 . LYS 56 56 50559 2 . TRP 57 57 50559 2 . GLN 58 58 50559 2 . SER 59 59 50559 2 . LYS 60 60 50559 2 . THR 61 61 50559 2 . SER 62 62 50559 2 . VAL 63 63 50559 2 . VAL 64 64 50559 2 . ASN 65 65 50559 2 . ALA 66 66 50559 2 . SER 67 67 50559 2 . ILE 68 68 50559 2 . SER 69 69 50559 2 . GLY 70 70 50559 2 . ASP 71 71 50559 2 . THR 72 72 50559 2 . SER 73 73 50559 2 . GLN 74 74 50559 2 . GLN 75 75 50559 2 . GLY 76 76 50559 2 . LEU 77 77 50559 2 . ALA 78 78 50559 2 . ARG 79 79 50559 2 . LEU 80 80 50559 2 . PRO 81 81 50559 2 . ALA 82 82 50559 2 . LEU 83 83 50559 2 . LEU 84 84 50559 2 . LYS 85 85 50559 2 . GLN 86 86 50559 2 . HIS 87 87 50559 2 . GLN 88 88 50559 2 . PRO 89 89 50559 2 . ARG 90 90 50559 2 . TRP 91 91 50559 2 . VAL 92 92 50559 2 . LEU 93 93 50559 2 . VAL 94 94 50559 2 . GLU 95 95 50559 2 . LEU 96 96 50559 2 . GLY 97 97 50559 2 . GLY 98 98 50559 2 . ASN 99 99 50559 2 . ASP 100 100 50559 2 . GLY 101 101 50559 2 . LEU 102 102 50559 2 . ARG 103 103 50559 2 . GLY 104 104 50559 2 . PHE 105 105 50559 2 . GLN 106 106 50559 2 . PRO 107 107 50559 2 . GLN 108 108 50559 2 . GLN 109 109 50559 2 . THR 110 110 50559 2 . GLU 111 111 50559 2 . GLN 112 112 50559 2 . THR 113 113 50559 2 . LEU 114 114 50559 2 . ARG 115 115 50559 2 . GLN 116 116 50559 2 . ILE 117 117 50559 2 . LEU 118 118 50559 2 . GLN 119 119 50559 2 . ASP 120 120 50559 2 . VAL 121 121 50559 2 . LYS 122 122 50559 2 . ALA 123 123 50559 2 . ALA 124 124 50559 2 . ASN 125 125 50559 2 . ALA 126 126 50559 2 . GLU 127 127 50559 2 . PRO 128 128 50559 2 . LEU 129 129 50559 2 . LEU 130 130 50559 2 . MET 131 131 50559 2 . GLN 132 132 50559 2 . ILE 133 133 50559 2 . ARG 134 134 50559 2 . LEU 135 135 50559 2 . PRO 136 136 50559 2 . ALA 137 137 50559 2 . ASN 138 138 50559 2 . TYR 139 139 50559 2 . GLY 140 140 50559 2 . ARG 141 141 50559 2 . ARG 142 142 50559 2 . TYR 143 143 50559 2 . ASN 144 144 50559 2 . GLU 145 145 50559 2 . ALA 146 146 50559 2 . PHE 147 147 50559 2 . SER 148 148 50559 2 . ALA 149 149 50559 2 . ILE 150 150 50559 2 . TYR 151 151 50559 2 . PRO 152 152 50559 2 . LYS 153 153 50559 2 . LEU 154 154 50559 2 . ALA 155 155 50559 2 . LYS 156 156 50559 2 . GLU 157 157 50559 2 . PHE 158 158 50559 2 . ASP 159 159 50559 2 . VAL 160 160 50559 2 . PRO 161 161 50559 2 . LEU 162 162 50559 2 . LEU 163 163 50559 2 . PRO 164 164 50559 2 . PHE 165 165 50559 2 . PHE 166 166 50559 2 . MET 167 167 50559 2 . GLU 168 168 50559 2 . GLU 169 169 50559 2 . VAL 170 170 50559 2 . TYR 171 171 50559 2 . LEU 172 172 50559 2 . LYS 173 173 50559 2 . PRO 174 174 50559 2 . GLN 175 175 50559 2 . TRP 176 176 50559 2 . MET 177 177 50559 2 . GLN 178 178 50559 2 . ASP 179 179 50559 2 . ASP 180 180 50559 2 . GLY 181 181 50559 2 . ILE 182 182 50559 2 . HIS 183 183 50559 2 . PRO 184 184 50559 2 . ASN 185 185 50559 2 . ARG 186 186 50559 2 . ASP 187 187 50559 2 . ALA 188 188 50559 2 . GLN 189 189 50559 2 . PRO 190 190 50559 2 . PHE 191 191 50559 2 . ILE 192 192 50559 2 . ALA 193 193 50559 2 . ASP 194 194 50559 2 . TRP 195 195 50559 2 . MET 196 196 50559 2 . ALA 197 197 50559 2 . LYS 198 198 50559 2 . GLN 199 199 50559 2 . LEU 200 200 50559 2 . GLN 201 201 50559 2 . PRO 202 202 50559 2 . LEU 203 203 50559 2 . VAL 204 204 50559 2 . ASN 205 205 50559 2 . HIS 206 206 50559 2 . ASP 207 207 50559 2 . SER 208 208 50559 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 50559 _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 . . . . . . . . . . . . . 50559 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50559 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 50559 _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 . . . 50559 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50559 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50559 _Sample.ID 1 _Sample.Name 'TesA titration saturated' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The titration of AcpP with TesA, saturated sample. 10mM potassium phosphate pH 7.4 buffer with 0.5mM TCEP and 0.1% NaN3. ; _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 . . 0.0699 . . uM . . . . 50559 1 2 'E. coli Thioesterase 1' 'natural abundance' . . 2 $entity_2 . . 0.104 . . uM . . . . 50559 1 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50559 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50559 1 5 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50559 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50559 _Sample.ID 2 _Sample.Name 'TesA titration zero point' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The titration of AcpP with TesA, zero point sample. 10mM potassium phosphate pH 7.4 buffer with 0.5mM TCEP and 0.1% NaN3. ; _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 . . 0.0699 . . uM . . . . 50559 2 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50559 2 3 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50559 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50559 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 50559 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'All titrations' _Sample_condition_list.Details '10mM potassium phosphate pH 7.4 buffer with 0.5mM TCEP and 0.1% NaN3.' 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 50559 1 pressure 1 . atm 50559 1 temperature 310 . K 50559 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50559 _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 . 50559 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50559 _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 . 50559 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50559 _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' . 50559 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 50559 _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 50559 _Experiment_list.ID 1 _Experiment_list.Details ; These were adapted from previous Burkart work in BMRB entry 27874. Which was itself assigned based on original work in BMRB entry 3. ; 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 TesA titration saturated' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50559 1 2 '2D 1H-15N HSQC AcpP TesA titration zero point' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50559 1 3 '2D Peak list of assignments' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50559 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 50559 _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 . . . . . 50559 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 380.5 external direct 1 . . . . . 50559 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 50559 _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 ; These were adapted from previous Burkart work in BMRB entry 27874. Which was itself assigned based on original work in BMRB entry 3. ; _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 '2D Peak list of assignments' . . . 50559 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 . . 50559 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 25 25 ILE H H 1 8.641 . . . . . . . . 3 I H . 50559 1 2 . 1 . 1 25 25 ILE N N 15 121.462 . . . . . . . . 3 I N . 50559 1 3 . 1 . 1 26 26 GLU H H 1 8.603 . . . . . . . . 4 E H . 50559 1 4 . 1 . 1 26 26 GLU N N 15 118.642 . . . . . . . . 4 E N . 50559 1 5 . 1 . 1 27 27 GLU H H 1 7.837 . . . . . . . . 5 E H . 50559 1 6 . 1 . 1 27 27 GLU N N 15 117.359 . . . . . . . . 5 E N . 50559 1 7 . 1 . 1 28 28 ARG H H 1 8.332 . . . . . . . . 6 R H . 50559 1 8 . 1 . 1 28 28 ARG N N 15 119.718 . . . . . . . . 6 R N . 50559 1 9 . 1 . 1 29 29 VAL H H 1 8.907 . . . . . . . . 7 V H . 50559 1 10 . 1 . 1 29 29 VAL N N 15 119.028 . . . . . . . . 7 V N . 50559 1 11 . 1 . 1 30 30 LYS H H 1 8.219 . . . . . . . . 8 K H . 50559 1 12 . 1 . 1 30 30 LYS N N 15 117.094 . . . . . . . . 8 K N . 50559 1 13 . 1 . 1 31 31 LYS H H 1 8.269 . . . . . . . . 9 K H . 50559 1 14 . 1 . 1 31 31 LYS N N 15 120.408 . . . . . . . . 9 K N . 50559 1 15 . 1 . 1 32 32 ILE H H 1 7.613 . . . . . . . . 10 I H . 50559 1 16 . 1 . 1 32 32 ILE N N 15 119.29 . . . . . . . . 10 I N . 50559 1 17 . 1 . 1 33 33 ILE H H 1 8.308 . . . . . . . . 11 I H . 50559 1 18 . 1 . 1 33 33 ILE N N 15 118.874 . . . . . . . . 11 I N . 50559 1 19 . 1 . 1 34 34 GLY H H 1 8.472 . . . . . . . . 12 G H . 50559 1 20 . 1 . 1 34 34 GLY N N 15 105.301 . . . . . . . . 12 G N . 50559 1 21 . 1 . 1 35 35 GLU H H 1 8.198 . . . . . . . . 13 E H . 50559 1 22 . 1 . 1 35 35 GLU N N 15 120.094 . . . . . . . . 13 E N . 50559 1 23 . 1 . 1 36 36 GLN H H 1 8.401 . . . . . . . . 14 Q H . 50559 1 24 . 1 . 1 36 36 GLN N N 15 117.376 . . . . . . . . 14 Q N . 50559 1 25 . 1 . 1 37 37 LEU H H 1 8.085 . . . . . . . . 15 L H . 50559 1 26 . 1 . 1 37 37 LEU N N 15 113.377 . . . . . . . . 15 L N . 50559 1 27 . 1 . 1 38 38 GLY H H 1 7.807 . . . . . . . . 16 G H . 50559 1 28 . 1 . 1 38 38 GLY N N 15 109.745 . . . . . . . . 16 G N . 50559 1 29 . 1 . 1 39 39 VAL H H 1 7.87 . . . . . . . . 17 V H . 50559 1 30 . 1 . 1 39 39 VAL N N 15 114.547 . . . . . . . . 17 V N . 50559 1 31 . 1 . 1 40 40 LYS H H 1 8.528 . . . . . . . . 18 K H . 50559 1 32 . 1 . 1 40 40 LYS N N 15 123.034 . . . . . . . . 18 K N . 50559 1 33 . 1 . 1 41 41 GLN H H 1 8.781 . . . . . . . . 19 Q H . 50559 1 34 . 1 . 1 41 41 GLN N N 15 122.871 . . . . . . . . 19 Q N . 50559 1 35 . 1 . 1 42 42 GLU H H 1 9.409 . . . . . . . . 20 E H . 50559 1 36 . 1 . 1 42 42 GLU N N 15 116.506 . . . . . . . . 20 E N . 50559 1 37 . 1 . 1 43 43 GLU H H 1 7.87 . . . . . . . . 21 E H . 50559 1 38 . 1 . 1 43 43 GLU N N 15 116.907 . . . . . . . . 21 E N . 50559 1 39 . 1 . 1 44 44 VAL H H 1 7.521 . . . . . . . . 22 V H . 50559 1 40 . 1 . 1 44 44 VAL N N 15 122.248 . . . . . . . . 22 V N . 50559 1 41 . 1 . 1 45 45 THR H H 1 7.325 . . . . . . . . 23 T H . 50559 1 42 . 1 . 1 45 45 THR N N 15 115.535 . . . . . . . . 23 T N . 50559 1 43 . 1 . 1 46 46 ASN H H 1 8.576 . . . . . . . . 24 N H . 50559 1 44 . 1 . 1 46 46 ASN N N 15 118.782 . . . . . . . . 24 N N . 50559 1 45 . 1 . 1 47 47 ASN H H 1 8.085 . . . . . . . . 25 N H . 50559 1 46 . 1 . 1 47 47 ASN N N 15 111.907 . . . . . . . . 25 N N . 50559 1 47 . 1 . 1 48 48 ALA H H 1 7.288 . . . . . . . . 26 A H . 50559 1 48 . 1 . 1 48 48 ALA N N 15 122.801 . . . . . . . . 26 A N . 50559 1 49 . 1 . 1 49 49 SER H H 1 9.929 . . . . . . . . 27 S H . 50559 1 50 . 1 . 1 49 49 SER N N 15 116.914 . . . . . . . . 27 S N . 50559 1 51 . 1 . 1 50 50 PHE H H 1 7.553 . . . . . . . . 28 F H . 50559 1 52 . 1 . 1 50 50 PHE N N 15 124.992 . . . . . . . . 28 F N . 50559 1 53 . 1 . 1 51 51 VAL H H 1 8.753 . . . . . . . . 29 V H . 50559 1 54 . 1 . 1 51 51 VAL N N 15 116.609 . . . . . . . . 29 V N . 50559 1 55 . 1 . 1 52 52 GLU H H 1 8.297 . . . . . . . . 30 E H . 50559 1 56 . 1 . 1 52 52 GLU N N 15 116.727 . . . . . . . . 30 E N . 50559 1 57 . 1 . 1 53 53 ASP H H 1 7.793 . . . . . . . . 31 D H . 50559 1 58 . 1 . 1 53 53 ASP N N 15 114.375 . . . . . . . . 31 D N . 50559 1 59 . 1 . 1 54 54 LEU H H 1 7.349 . . . . . . . . 32 L H . 50559 1 60 . 1 . 1 54 54 LEU N N 15 115.354 . . . . . . . . 32 L N . 50559 1 61 . 1 . 1 55 55 GLY H H 1 7.223 . . . . . . . . 33 G H . 50559 1 62 . 1 . 1 55 55 GLY N N 15 106.396 . . . . . . . . 33 G N . 50559 1 63 . 1 . 1 56 56 ALA H H 1 8.447 . . . . . . . . 34 A H . 50559 1 64 . 1 . 1 56 56 ALA N N 15 122.591 . . . . . . . . 34 A N . 50559 1 65 . 1 . 1 57 57 ASP H H 1 9.304 . . . . . . . . 35 D H . 50559 1 66 . 1 . 1 57 57 ASP N N 15 123.073 . . . . . . . . 35 D N . 50559 1 67 . 1 . 1 58 58 SER H H 1 8.646 . . . . . . . . 36 S H . 50559 1 68 . 1 . 1 58 58 SER N N 15 113.13 . . . . . . . . 36 S N . 50559 1 69 . 1 . 1 59 59 LEU H H 1 8.167 . . . . . . . . 37 L H . 50559 1 70 . 1 . 1 59 59 LEU N N 15 123.47 . . . . . . . . 37 L N . 50559 1 71 . 1 . 1 60 60 ASP H H 1 8.332 . . . . . . . . 38 D H . 50559 1 72 . 1 . 1 60 60 ASP N N 15 119.718 . . . . . . . . 38 D N . 50559 1 73 . 1 . 1 61 61 THR H H 1 8.162 . . . . . . . . 39 T H . 50559 1 74 . 1 . 1 61 61 THR N N 15 111.74 . . . . . . . . 39 T N . 50559 1 75 . 1 . 1 62 62 VAL H H 1 7.222 . . . . . . . . 40 V H . 50559 1 76 . 1 . 1 62 62 VAL N N 15 120.989 . . . . . . . . 40 V N . 50559 1 77 . 1 . 1 63 63 GLU H H 1 7.805 . . . . . . . . 41 E H . 50559 1 78 . 1 . 1 63 63 GLU N N 15 119.026 . . . . . . . . 41 E N . 50559 1 79 . 1 . 1 64 64 LEU H H 1 8.396 . . . . . . . . 42 L H . 50559 1 80 . 1 . 1 64 64 LEU N N 15 121.287 . . . . . . . . 42 L N . 50559 1 81 . 1 . 1 65 65 VAL H H 1 7.974 . . . . . . . . 43 V H . 50559 1 82 . 1 . 1 65 65 VAL N N 15 119.028 . . . . . . . . 43 V N . 50559 1 83 . 1 . 1 66 66 MET H H 1 7.758 . . . . . . . . 44 M H . 50559 1 84 . 1 . 1 66 66 MET N N 15 116.92 . . . . . . . . 44 M N . 50559 1 85 . 1 . 1 67 67 ALA H H 1 8.128 . . . . . . . . 45 A H . 50559 1 86 . 1 . 1 67 67 ALA N N 15 121.393 . . . . . . . . 45 A N . 50559 1 87 . 1 . 1 68 68 LEU H H 1 8.383 . . . . . . . . 46 L H . 50559 1 88 . 1 . 1 68 68 LEU N N 15 120.4 . . . . . . . . 46 L N . 50559 1 89 . 1 . 1 69 69 GLU H H 1 8.694 . . . . . . . . 47 E H . 50559 1 90 . 1 . 1 69 69 GLU N N 15 119.861 . . . . . . . . 47 E N . 50559 1 91 . 1 . 1 70 70 GLU H H 1 7.843 . . . . . . . . 48 E H . 50559 1 92 . 1 . 1 70 70 GLU N N 15 116.94 . . . . . . . . 48 E N . 50559 1 93 . 1 . 1 71 71 GLU H H 1 7.939 . . . . . . . . 49 E H . 50559 1 94 . 1 . 1 71 71 GLU N N 15 119.554 . . . . . . . . 49 E N . 50559 1 95 . 1 . 1 72 72 PHE H H 1 7.779 . . . . . . . . 50 F H . 50559 1 96 . 1 . 1 72 72 PHE N N 15 111.414 . . . . . . . . 50 F N . 50559 1 97 . 1 . 1 73 73 ASP H H 1 7.862 . . . . . . . . 51 D H . 50559 1 98 . 1 . 1 73 73 ASP N N 15 122.208 . . . . . . . . 51 D N . 50559 1 99 . 1 . 1 74 74 THR H H 1 8.018 . . . . . . . . 52 T H . 50559 1 100 . 1 . 1 74 74 THR N N 15 112.082 . . . . . . . . 52 T N . 50559 1 101 . 1 . 1 75 75 GLU H H 1 8.109 . . . . . . . . 53 E H . 50559 1 102 . 1 . 1 75 75 GLU N N 15 122.444 . . . . . . . . 53 E N . 50559 1 103 . 1 . 1 76 76 ILE H H 1 10.293 . . . . . . . . 54 I H . 50559 1 104 . 1 . 1 76 76 ILE N N 15 128.625 . . . . . . . . 54 I N . 50559 1 105 . 1 . 1 78 78 ASP H H 1 8.906 . . . . . . . . 56 D H . 50559 1 106 . 1 . 1 78 78 ASP N N 15 125.298 . . . . . . . . 56 D N . 50559 1 107 . 1 . 1 79 79 GLU H H 1 9.253 . . . . . . . . 57 E H . 50559 1 108 . 1 . 1 79 79 GLU N N 15 116.194 . . . . . . . . 57 E N . 50559 1 109 . 1 . 1 80 80 GLU H H 1 7.21 . . . . . . . . 58 E H . 50559 1 110 . 1 . 1 80 80 GLU N N 15 115.894 . . . . . . . . 58 E N . 50559 1 111 . 1 . 1 81 81 ALA H H 1 8.175 . . . . . . . . 59 A H . 50559 1 112 . 1 . 1 81 81 ALA N N 15 122.838 . . . . . . . . 59 A N . 50559 1 113 . 1 . 1 82 82 GLU H H 1 7.549 . . . . . . . . 60 E H . 50559 1 114 . 1 . 1 82 82 GLU N N 15 112.185 . . . . . . . . 60 E N . 50559 1 115 . 1 . 1 83 83 LYS H H 1 7.024 . . . . . . . . 61 K H . 50559 1 116 . 1 . 1 83 83 LYS N N 15 113.994 . . . . . . . . 61 K N . 50559 1 117 . 1 . 1 84 84 ILE H H 1 7.62 . . . . . . . . 62 I H . 50559 1 118 . 1 . 1 84 84 ILE N N 15 122.631 . . . . . . . . 62 I N . 50559 1 119 . 1 . 1 85 85 THR H H 1 8.018 . . . . . . . . 63 T H . 50559 1 120 . 1 . 1 85 85 THR N N 15 112.082 . . . . . . . . 63 T N . 50559 1 121 . 1 . 1 86 86 THR H H 1 7.231 . . . . . . . . 64 T H . 50559 1 122 . 1 . 1 86 86 THR N N 15 110.211 . . . . . . . . 64 T N . 50559 1 123 . 1 . 1 87 87 VAL H H 1 7.988 . . . . . . . . 65 V H . 50559 1 124 . 1 . 1 87 87 VAL N N 15 121.401 . . . . . . . . 65 V N . 50559 1 125 . 1 . 1 88 88 GLN H H 1 8.676 . . . . . . . . 66 Q H . 50559 1 126 . 1 . 1 88 88 GLN N N 15 117.923 . . . . . . . . 66 Q N . 50559 1 127 . 1 . 1 89 89 ALA H H 1 7.775 . . . . . . . . 67 A H . 50559 1 128 . 1 . 1 89 89 ALA N N 15 119.227 . . . . . . . . 67 A N . 50559 1 129 . 1 . 1 90 90 ALA H H 1 7.938 . . . . . . . . 68 A H . 50559 1 130 . 1 . 1 90 90 ALA N N 15 122.625 . . . . . . . . 68 A N . 50559 1 131 . 1 . 1 91 91 ILE H H 1 8.111 . . . . . . . . 69 I H . 50559 1 132 . 1 . 1 91 91 ILE N N 15 119.034 . . . . . . . . 69 I N . 50559 1 133 . 1 . 1 92 92 ASP H H 1 9.107 . . . . . . . . 70 D H . 50559 1 134 . 1 . 1 92 92 ASP N N 15 119.083 . . . . . . . . 70 D N . 50559 1 135 . 1 . 1 93 93 TYR H H 1 8.156 . . . . . . . . 71 Y H . 50559 1 136 . 1 . 1 93 93 TYR N N 15 121.59 . . . . . . . . 71 Y N . 50559 1 137 . 1 . 1 94 94 ILE H H 1 8.192 . . . . . . . . 72 I H . 50559 1 138 . 1 . 1 94 94 ILE N N 15 120.692 . . . . . . . . 72 I N . 50559 1 139 . 1 . 1 95 95 ASN H H 1 8.832 . . . . . . . . 73 N H . 50559 1 140 . 1 . 1 95 95 ASN N N 15 118.199 . . . . . . . . 73 N N . 50559 1 141 . 1 . 1 96 96 GLY H H 1 7.826 . . . . . . . . 74 G H . 50559 1 142 . 1 . 1 96 96 GLY N N 15 104.927 . . . . . . . . 74 G N . 50559 1 143 . 1 . 1 97 97 HIS H H 1 7.64 . . . . . . . . 75 H H . 50559 1 144 . 1 . 1 97 97 HIS N N 15 118.559 . . . . . . . . 75 H N . 50559 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 50559 _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 ; These were adapted from previous Burkart work in BMRB entry 27874. Which was itself assigned based on original work in BMRB entry 3. ; _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 '2D Peak list of assignments' . . . 50559 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 . . 50559 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 25 25 ILE H H 1 8.638 . . . . . . . . 3 I H . 50559 2 2 . 1 . 1 25 25 ILE N N 15 121.449 . . . . . . . . 3 I N . 50559 2 3 . 1 . 1 26 26 GLU H H 1 8.601 . . . . . . . . 4 E H . 50559 2 4 . 1 . 1 26 26 GLU N N 15 118.641 . . . . . . . . 4 E N . 50559 2 5 . 1 . 1 27 27 GLU H H 1 7.836 . . . . . . . . 5 E H . 50559 2 6 . 1 . 1 27 27 GLU N N 15 117.343 . . . . . . . . 5 E N . 50559 2 7 . 1 . 1 28 28 ARG H H 1 8.336 . . . . . . . . 6 R H . 50559 2 8 . 1 . 1 28 28 ARG N N 15 119.862 . . . . . . . . 6 R N . 50559 2 9 . 1 . 1 29 29 VAL H H 1 8.903 . . . . . . . . 7 V H . 50559 2 10 . 1 . 1 29 29 VAL N N 15 118.952 . . . . . . . . 7 V N . 50559 2 11 . 1 . 1 30 30 LYS H H 1 8.222 . . . . . . . . 8 K H . 50559 2 12 . 1 . 1 30 30 LYS N N 15 117.113 . . . . . . . . 8 K N . 50559 2 13 . 1 . 1 31 31 LYS H H 1 8.26 . . . . . . . . 9 K H . 50559 2 14 . 1 . 1 31 31 LYS N N 15 120.392 . . . . . . . . 9 K N . 50559 2 15 . 1 . 1 32 32 ILE H H 1 7.616 . . . . . . . . 10 I H . 50559 2 16 . 1 . 1 32 32 ILE N N 15 119.308 . . . . . . . . 10 I N . 50559 2 17 . 1 . 1 33 33 ILE H H 1 8.299 . . . . . . . . 11 I H . 50559 2 18 . 1 . 1 33 33 ILE N N 15 118.886 . . . . . . . . 11 I N . 50559 2 19 . 1 . 1 34 34 GLY H H 1 8.47 . . . . . . . . 12 G H . 50559 2 20 . 1 . 1 34 34 GLY N N 15 105.323 . . . . . . . . 12 G N . 50559 2 21 . 1 . 1 35 35 GLU H H 1 8.197 . . . . . . . . 13 E H . 50559 2 22 . 1 . 1 35 35 GLU N N 15 120.039 . . . . . . . . 13 E N . 50559 2 23 . 1 . 1 36 36 GLN H H 1 117.25 . . . . . . . . 14 Q H . 50559 2 24 . 1 . 1 36 36 GLN N N 15 8.388 . . . . . . . . 14 Q N . 50559 2 25 . 1 . 1 37 37 LEU H H 1 8.072 . . . . . . . . 15 L H . 50559 2 26 . 1 . 1 37 37 LEU N N 15 113.35 . . . . . . . . 15 L N . 50559 2 27 . 1 . 1 38 38 GLY H H 1 7.802 . . . . . . . . 16 G H . 50559 2 28 . 1 . 1 38 38 GLY N N 15 109.731 . . . . . . . . 16 G N . 50559 2 29 . 1 . 1 39 39 VAL H H 1 7.858 . . . . . . . . 17 V H . 50559 2 30 . 1 . 1 39 39 VAL N N 15 114.443 . . . . . . . . 17 V N . 50559 2 31 . 1 . 1 40 40 LYS H H 1 8.527 . . . . . . . . 18 K H . 50559 2 32 . 1 . 1 40 40 LYS N N 15 122.99 . . . . . . . . 18 K N . 50559 2 33 . 1 . 1 41 41 GLN H H 1 122.824 . . . . . . . . 19 Q H . 50559 2 34 . 1 . 1 41 41 GLN N N 15 8.783 . . . . . . . . 19 Q N . 50559 2 35 . 1 . 1 42 42 GLU H H 1 9.416 . . . . . . . . 20 E H . 50559 2 36 . 1 . 1 42 42 GLU N N 15 116.531 . . . . . . . . 20 E N . 50559 2 37 . 1 . 1 43 43 GLU H H 1 7.864 . . . . . . . . 21 E H . 50559 2 38 . 1 . 1 43 43 GLU N N 15 116.89 . . . . . . . . 21 E N . 50559 2 39 . 1 . 1 44 44 VAL H H 1 7.518 . . . . . . . . 22 V H . 50559 2 40 . 1 . 1 44 44 VAL N N 15 122.217 . . . . . . . . 22 V N . 50559 2 41 . 1 . 1 45 45 THR H H 1 7.325 . . . . . . . . 23 T H . 50559 2 42 . 1 . 1 45 45 THR N N 15 115.459 . . . . . . . . 23 T N . 50559 2 43 . 1 . 1 46 46 ASN H H 1 118.641 . . . . . . . . 24 N H . 50559 2 44 . 1 . 1 46 46 ASN N N 15 8.601 . . . . . . . . 24 N N . 50559 2 45 . 1 . 1 47 47 ASN H H 1 111.961 . . . . . . . . 25 N H . 50559 2 46 . 1 . 1 47 47 ASN N N 15 8.073 . . . . . . . . 25 N N . 50559 2 47 . 1 . 1 48 48 ALA H H 1 7.289 . . . . . . . . 26 A H . 50559 2 48 . 1 . 1 48 48 ALA N N 15 122.761 . . . . . . . . 26 A N . 50559 2 49 . 1 . 1 49 49 SER H H 1 9.931 . . . . . . . . 27 S H . 50559 2 50 . 1 . 1 49 49 SER N N 15 117.148 . . . . . . . . 27 S N . 50559 2 51 . 1 . 1 50 50 PHE H H 1 7.557 . . . . . . . . 28 F H . 50559 2 52 . 1 . 1 50 50 PHE N N 15 125.027 . . . . . . . . 28 F N . 50559 2 53 . 1 . 1 51 51 VAL H H 1 8.757 . . . . . . . . 29 V H . 50559 2 54 . 1 . 1 51 51 VAL N N 15 116.635 . . . . . . . . 29 V N . 50559 2 55 . 1 . 1 52 52 GLU H H 1 8.298 . . . . . . . . 30 E H . 50559 2 56 . 1 . 1 52 52 GLU N N 15 116.709 . . . . . . . . 30 E N . 50559 2 57 . 1 . 1 53 53 ASP H H 1 7.759 . . . . . . . . 31 D H . 50559 2 58 . 1 . 1 53 53 ASP N N 15 113.743 . . . . . . . . 31 D N . 50559 2 59 . 1 . 1 54 54 LEU H H 1 7.325 . . . . . . . . 32 L H . 50559 2 60 . 1 . 1 54 54 LEU N N 15 115.459 . . . . . . . . 32 L N . 50559 2 61 . 1 . 1 55 55 GLY H H 1 7.225 . . . . . . . . 33 G H . 50559 2 62 . 1 . 1 55 55 GLY N N 15 106.375 . . . . . . . . 33 G N . 50559 2 63 . 1 . 1 56 56 ALA H H 1 8.448 . . . . . . . . 34 A H . 50559 2 64 . 1 . 1 56 56 ALA N N 15 122.545 . . . . . . . . 34 A N . 50559 2 65 . 1 . 1 57 57 ASP H H 1 9.308 . . . . . . . . 35 D H . 50559 2 66 . 1 . 1 57 57 ASP N N 15 122.911 . . . . . . . . 35 D N . 50559 2 67 . 1 . 1 58 58 SER H H 1 8.654 . . . . . . . . 36 S H . 50559 2 68 . 1 . 1 58 58 SER N N 15 112.929 . . . . . . . . 36 S N . 50559 2 69 . 1 . 1 59 59 LEU H H 1 8.16 . . . . . . . . 37 L H . 50559 2 70 . 1 . 1 59 59 LEU N N 15 123.447 . . . . . . . . 37 L N . 50559 2 71 . 1 . 1 60 60 ASP H H 1 8.336 . . . . . . . . 38 D H . 50559 2 72 . 1 . 1 60 60 ASP N N 15 119.862 . . . . . . . . 38 D N . 50559 2 73 . 1 . 1 61 61 THR H H 1 8.156 . . . . . . . . 39 T H . 50559 2 74 . 1 . 1 61 61 THR N N 15 111.584 . . . . . . . . 39 T N . 50559 2 75 . 1 . 1 62 62 VAL H H 1 7.224 . . . . . . . . 40 V H . 50559 2 76 . 1 . 1 62 62 VAL N N 15 120.974 . . . . . . . . 40 V N . 50559 2 77 . 1 . 1 63 63 GLU H H 1 7.829 . . . . . . . . 41 E H . 50559 2 78 . 1 . 1 63 63 GLU N N 15 119.16 . . . . . . . . 41 E N . 50559 2 79 . 1 . 1 64 64 LEU H H 1 8.399 . . . . . . . . 42 L H . 50559 2 80 . 1 . 1 64 64 LEU N N 15 120.987 . . . . . . . . 42 L N . 50559 2 81 . 1 . 1 65 65 VAL H H 1 7.986 . . . . . . . . 43 V H . 50559 2 82 . 1 . 1 65 65 VAL N N 15 119.136 . . . . . . . . 43 V N . 50559 2 83 . 1 . 1 66 66 MET H H 1 7.864 . . . . . . . . 44 M H . 50559 2 84 . 1 . 1 66 66 MET N N 15 116.89 . . . . . . . . 44 M N . 50559 2 85 . 1 . 1 67 67 ALA H H 1 8.129 . . . . . . . . 45 A H . 50559 2 86 . 1 . 1 67 67 ALA N N 15 120.939 . . . . . . . . 45 A N . 50559 2 87 . 1 . 1 68 68 LEU H H 1 8.389 . . . . . . . . 46 L H . 50559 2 88 . 1 . 1 68 68 LEU N N 15 120.377 . . . . . . . . 46 L N . 50559 2 89 . 1 . 1 69 69 GLU H H 1 8.678 . . . . . . . . 47 E H . 50559 2 90 . 1 . 1 69 69 GLU N N 15 119.738 . . . . . . . . 47 E N . 50559 2 91 . 1 . 1 70 70 GLU H H 1 7.864 . . . . . . . . 48 E H . 50559 2 92 . 1 . 1 70 70 GLU N N 15 116.89 . . . . . . . . 48 E N . 50559 2 93 . 1 . 1 71 71 GLU H H 1 7.949 . . . . . . . . 49 E H . 50559 2 94 . 1 . 1 71 71 GLU N N 15 119.395 . . . . . . . . 49 E N . 50559 2 95 . 1 . 1 72 72 PHE H H 1 7.767 . . . . . . . . 50 F H . 50559 2 96 . 1 . 1 72 72 PHE N N 15 111.515 . . . . . . . . 50 F N . 50559 2 97 . 1 . 1 73 73 ASP H H 1 7.851 . . . . . . . . 51 D H . 50559 2 98 . 1 . 1 73 73 ASP N N 15 122.13 . . . . . . . . 51 D N . 50559 2 99 . 1 . 1 74 74 THR H H 1 8.063 . . . . . . . . 52 T H . 50559 2 100 . 1 . 1 74 74 THR N N 15 112.116 . . . . . . . . 52 T N . 50559 2 101 . 1 . 1 75 75 GLU H H 1 8.108 . . . . . . . . 53 E H . 50559 2 102 . 1 . 1 75 75 GLU N N 15 122.399 . . . . . . . . 53 E N . 50559 2 103 . 1 . 1 78 78 ASP H H 1 8.923 . . . . . . . . 56 D H . 50559 2 104 . 1 . 1 78 78 ASP N N 15 125.326 . . . . . . . . 56 D N . 50559 2 105 . 1 . 1 79 79 GLU H H 1 9.287 . . . . . . . . 57 E H . 50559 2 106 . 1 . 1 79 79 GLU N N 15 116.143 . . . . . . . . 57 E N . 50559 2 107 . 1 . 1 80 80 GLU H H 1 7.201 . . . . . . . . 58 E H . 50559 2 108 . 1 . 1 80 80 GLU N N 15 115.909 . . . . . . . . 58 E N . 50559 2 109 . 1 . 1 81 81 ALA H H 1 8.177 . . . . . . . . 59 A H . 50559 2 110 . 1 . 1 81 81 ALA N N 15 122.841 . . . . . . . . 59 A N . 50559 2 111 . 1 . 1 82 82 GLU H H 1 7.551 . . . . . . . . 60 E H . 50559 2 112 . 1 . 1 82 82 GLU N N 15 112.295 . . . . . . . . 60 E N . 50559 2 113 . 1 . 1 83 83 LYS H H 1 7.022 . . . . . . . . 61 K H . 50559 2 114 . 1 . 1 83 83 LYS N N 15 113.943 . . . . . . . . 61 K N . 50559 2 115 . 1 . 1 84 84 ILE H H 1 7.62 . . . . . . . . 62 I H . 50559 2 116 . 1 . 1 84 84 ILE N N 15 122.463 . . . . . . . . 62 I N . 50559 2 117 . 1 . 1 85 85 THR H H 1 7.982 . . . . . . . . 63 T H . 50559 2 118 . 1 . 1 85 85 THR N N 15 112.24 . . . . . . . . 63 T N . 50559 2 119 . 1 . 1 86 86 THR H H 1 7.217 . . . . . . . . 64 T H . 50559 2 120 . 1 . 1 86 86 THR N N 15 110.217 . . . . . . . . 64 T N . 50559 2 121 . 1 . 1 87 87 VAL H H 1 7.988 . . . . . . . . 65 V H . 50559 2 122 . 1 . 1 87 87 VAL N N 15 121.328 . . . . . . . . 65 V N . 50559 2 123 . 1 . 1 88 88 GLN H H 1 117.878 . . . . . . . . 66 Q H . 50559 2 124 . 1 . 1 88 88 GLN N N 15 8.667 . . . . . . . . 66 Q N . 50559 2 125 . 1 . 1 89 89 ALA H H 1 7.782 . . . . . . . . 67 A H . 50559 2 126 . 1 . 1 89 89 ALA N N 15 119.197 . . . . . . . . 67 A N . 50559 2 127 . 1 . 1 90 90 ALA H H 1 7.932 . . . . . . . . 68 A H . 50559 2 128 . 1 . 1 90 90 ALA N N 15 122.54 . . . . . . . . 68 A N . 50559 2 129 . 1 . 1 91 91 ILE H H 1 8.103 . . . . . . . . 69 I H . 50559 2 130 . 1 . 1 91 91 ILE N N 15 118.979 . . . . . . . . 69 I N . 50559 2 131 . 1 . 1 92 92 ASP H H 1 9.109 . . . . . . . . 70 D H . 50559 2 132 . 1 . 1 92 92 ASP N N 15 119.061 . . . . . . . . 70 D N . 50559 2 133 . 1 . 1 93 93 TYR H H 1 8.151 . . . . . . . . 71 Y H . 50559 2 134 . 1 . 1 93 93 TYR N N 15 121.445 . . . . . . . . 71 Y N . 50559 2 135 . 1 . 1 94 94 ILE H H 1 8.195 . . . . . . . . 72 I H . 50559 2 136 . 1 . 1 94 94 ILE N N 15 120.641 . . . . . . . . 72 I N . 50559 2 137 . 1 . 1 95 95 ASN H H 1 118.183 . . . . . . . . 73 N H . 50559 2 138 . 1 . 1 95 95 ASN N N 15 8.825 . . . . . . . . 73 N N . 50559 2 139 . 1 . 1 96 96 GLY H H 1 7.828 . . . . . . . . 74 G H . 50559 2 140 . 1 . 1 96 96 GLY N N 15 104.964 . . . . . . . . 74 G N . 50559 2 141 . 1 . 1 97 97 HIS H H 1 7.643 . . . . . . . . 75 H H . 50559 2 142 . 1 . 1 97 97 HIS N N 15 118.604 . . . . . . . . 75 H N . 50559 2 stop_ save_