data_50561 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50561 _Entry.Title ; Titration of C8-AcpP with the E. coli Enoyl-[acyl-carrier-protein] reductase FabI ; _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 . . . . 50561 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50561 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 144 50561 '1H chemical shifts' 144 50561 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 . 50561 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50559 'Titration of C8-AcpP with the E. coli thioesterase 1 TesA' 50561 BMRB 50560 'Titration of AcpP with the E. coli 3-oxoacyl-[acyl-carrier-protein] reductase FabG' 50561 BMRB 50561 'C8-AcpP FabF titration' 50561 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50561 _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. . . 50561 1 2 Terra Sztain T. . . . 50561 1 3 Ashay Patel A. . . . 50561 1 4 'D John' Lee D. J. . . 50561 1 5 Megan Young M. A. . . 50561 1 6 Ruben Abagyan R. . . . 50561 1 7 Michael Burkart M. D. . . 50561 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50561 _Assembly.ID 1 _Assembly.Name 'AcpP and titrated partner proteins' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 ; 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' . 50561 1 2 FabI 2 $entity_2 . . no native no yes . 'Titrated partner protein' . 50561 1 3 NAD 3 $entity_NAD . . no native no no . 'FabG cofactor' . 50561 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' 50561 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50561 _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 . 50561 1 2 -20 GLY . 50561 1 3 -19 SER . 50561 1 4 -18 SER . 50561 1 5 -17 HIS . 50561 1 6 -16 HIS . 50561 1 7 -15 HIS . 50561 1 8 -14 HIS . 50561 1 9 -13 HIS . 50561 1 10 -12 HIS . 50561 1 11 -11 SER . 50561 1 12 -10 SER . 50561 1 13 -9 GLY . 50561 1 14 -8 LEU . 50561 1 15 -7 VAL . 50561 1 16 -6 PRO . 50561 1 17 -5 ARG . 50561 1 18 -4 GLY . 50561 1 19 -3 SER . 50561 1 20 -2 HIS . 50561 1 21 -1 MET . 50561 1 22 0 MET . 50561 1 23 1 SER . 50561 1 24 2 THR . 50561 1 25 3 ILE . 50561 1 26 4 GLU . 50561 1 27 5 GLU . 50561 1 28 6 ARG . 50561 1 29 7 VAL . 50561 1 30 8 LYS . 50561 1 31 9 LYS . 50561 1 32 10 ILE . 50561 1 33 11 ILE . 50561 1 34 12 GLY . 50561 1 35 13 GLU . 50561 1 36 14 GLN . 50561 1 37 15 LEU . 50561 1 38 16 GLY . 50561 1 39 17 VAL . 50561 1 40 18 LYS . 50561 1 41 19 GLN . 50561 1 42 20 GLU . 50561 1 43 21 GLU . 50561 1 44 22 VAL . 50561 1 45 23 THR . 50561 1 46 24 ASN . 50561 1 47 25 ASN . 50561 1 48 26 ALA . 50561 1 49 27 SER . 50561 1 50 28 PHE . 50561 1 51 29 VAL . 50561 1 52 30 GLU . 50561 1 53 31 ASP . 50561 1 54 32 LEU . 50561 1 55 33 GLY . 50561 1 56 34 ALA . 50561 1 57 35 ASP . 50561 1 58 36 SER . 50561 1 59 37 LEU . 50561 1 60 38 ASP . 50561 1 61 39 THR . 50561 1 62 40 VAL . 50561 1 63 41 GLU . 50561 1 64 42 LEU . 50561 1 65 43 VAL . 50561 1 66 44 MET . 50561 1 67 45 ALA . 50561 1 68 46 LEU . 50561 1 69 47 GLU . 50561 1 70 48 GLU . 50561 1 71 49 GLU . 50561 1 72 50 PHE . 50561 1 73 51 ASP . 50561 1 74 52 THR . 50561 1 75 53 GLU . 50561 1 76 54 ILE . 50561 1 77 55 PRO . 50561 1 78 56 ASP . 50561 1 79 57 GLU . 50561 1 80 58 GLU . 50561 1 81 59 ALA . 50561 1 82 60 GLU . 50561 1 83 61 LYS . 50561 1 84 62 ILE . 50561 1 85 63 THR . 50561 1 86 64 THR . 50561 1 87 65 VAL . 50561 1 88 66 GLN . 50561 1 89 67 ALA . 50561 1 90 68 ALA . 50561 1 91 69 ILE . 50561 1 92 70 ASP . 50561 1 93 71 TYR . 50561 1 94 72 ILE . 50561 1 95 73 ASN . 50561 1 96 74 GLY . 50561 1 97 75 HIS . 50561 1 98 76 GLN . 50561 1 99 77 ALA . 50561 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 50561 1 . GLY 2 2 50561 1 . SER 3 3 50561 1 . SER 4 4 50561 1 . HIS 5 5 50561 1 . HIS 6 6 50561 1 . HIS 7 7 50561 1 . HIS 8 8 50561 1 . HIS 9 9 50561 1 . HIS 10 10 50561 1 . SER 11 11 50561 1 . SER 12 12 50561 1 . GLY 13 13 50561 1 . LEU 14 14 50561 1 . VAL 15 15 50561 1 . PRO 16 16 50561 1 . ARG 17 17 50561 1 . GLY 18 18 50561 1 . SER 19 19 50561 1 . HIS 20 20 50561 1 . MET 21 21 50561 1 . MET 22 22 50561 1 . SER 23 23 50561 1 . THR 24 24 50561 1 . ILE 25 25 50561 1 . GLU 26 26 50561 1 . GLU 27 27 50561 1 . ARG 28 28 50561 1 . VAL 29 29 50561 1 . LYS 30 30 50561 1 . LYS 31 31 50561 1 . ILE 32 32 50561 1 . ILE 33 33 50561 1 . GLY 34 34 50561 1 . GLU 35 35 50561 1 . GLN 36 36 50561 1 . LEU 37 37 50561 1 . GLY 38 38 50561 1 . VAL 39 39 50561 1 . LYS 40 40 50561 1 . GLN 41 41 50561 1 . GLU 42 42 50561 1 . GLU 43 43 50561 1 . VAL 44 44 50561 1 . THR 45 45 50561 1 . ASN 46 46 50561 1 . ASN 47 47 50561 1 . ALA 48 48 50561 1 . SER 49 49 50561 1 . PHE 50 50 50561 1 . VAL 51 51 50561 1 . GLU 52 52 50561 1 . ASP 53 53 50561 1 . LEU 54 54 50561 1 . GLY 55 55 50561 1 . ALA 56 56 50561 1 . ASP 57 57 50561 1 . SER 58 58 50561 1 . LEU 59 59 50561 1 . ASP 60 60 50561 1 . THR 61 61 50561 1 . VAL 62 62 50561 1 . GLU 63 63 50561 1 . LEU 64 64 50561 1 . VAL 65 65 50561 1 . MET 66 66 50561 1 . ALA 67 67 50561 1 . LEU 68 68 50561 1 . GLU 69 69 50561 1 . GLU 70 70 50561 1 . GLU 71 71 50561 1 . PHE 72 72 50561 1 . ASP 73 73 50561 1 . THR 74 74 50561 1 . GLU 75 75 50561 1 . ILE 76 76 50561 1 . PRO 77 77 50561 1 . ASP 78 78 50561 1 . GLU 79 79 50561 1 . GLU 80 80 50561 1 . ALA 81 81 50561 1 . GLU 82 82 50561 1 . LYS 83 83 50561 1 . ILE 84 84 50561 1 . THR 85 85 50561 1 . THR 86 86 50561 1 . VAL 87 87 50561 1 . GLN 88 88 50561 1 . ALA 89 89 50561 1 . ALA 90 90 50561 1 . ILE 91 91 50561 1 . ASP 92 92 50561 1 . TYR 93 93 50561 1 . ILE 94 94 50561 1 . ASN 95 95 50561 1 . GLY 96 96 50561 1 . HIS 97 97 50561 1 . GLN 98 98 50561 1 . ALA 99 99 50561 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50561 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_5 _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 ; MGFLSGKRILVTGVASKLSI AYGIAQAMHREGAELAFTYQ NDKLKGRVEEFAAQLGSDIV LQCDVAEDASIDTMFAELGK VWPKFDGFVHSIGFAPGDQL DGDYVNAVTREGFKIAHDIS SYSFVAMAKACRSMLNPGSA LLTLSYLGAERAIPNYNVMG LAKASLEANVRYMANAMGPE GVRVNAISAGPIRTLAASGI KDFRKMLAHCEAVTPIRRTV TIEDVGNSAAFLCSDLSAGI SGEVVHVDGGFSIAAMNELE LK ; _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 262 _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 . 50561 2 2 . GLY . 50561 2 3 . PHE . 50561 2 4 . LEU . 50561 2 5 . SER . 50561 2 6 . GLY . 50561 2 7 . LYS . 50561 2 8 . ARG . 50561 2 9 . ILE . 50561 2 10 . LEU . 50561 2 11 . VAL . 50561 2 12 . THR . 50561 2 13 . GLY . 50561 2 14 . VAL . 50561 2 15 . ALA . 50561 2 16 . SER . 50561 2 17 . LYS . 50561 2 18 . LEU . 50561 2 19 . SER . 50561 2 20 . ILE . 50561 2 21 . ALA . 50561 2 22 . TYR . 50561 2 23 . GLY . 50561 2 24 . ILE . 50561 2 25 . ALA . 50561 2 26 . GLN . 50561 2 27 . ALA . 50561 2 28 . MET . 50561 2 29 . HIS . 50561 2 30 . ARG . 50561 2 31 . GLU . 50561 2 32 . GLY . 50561 2 33 . ALA . 50561 2 34 . GLU . 50561 2 35 . LEU . 50561 2 36 . ALA . 50561 2 37 . PHE . 50561 2 38 . THR . 50561 2 39 . TYR . 50561 2 40 . GLN . 50561 2 41 . ASN . 50561 2 42 . ASP . 50561 2 43 . LYS . 50561 2 44 . LEU . 50561 2 45 . LYS . 50561 2 46 . GLY . 50561 2 47 . ARG . 50561 2 48 . VAL . 50561 2 49 . GLU . 50561 2 50 . GLU . 50561 2 51 . PHE . 50561 2 52 . ALA . 50561 2 53 . ALA . 50561 2 54 . GLN . 50561 2 55 . LEU . 50561 2 56 . GLY . 50561 2 57 . SER . 50561 2 58 . ASP . 50561 2 59 . ILE . 50561 2 60 . VAL . 50561 2 61 . LEU . 50561 2 62 . GLN . 50561 2 63 . CYS . 50561 2 64 . ASP . 50561 2 65 . VAL . 50561 2 66 . ALA . 50561 2 67 . GLU . 50561 2 68 . ASP . 50561 2 69 . ALA . 50561 2 70 . SER . 50561 2 71 . ILE . 50561 2 72 . ASP . 50561 2 73 . THR . 50561 2 74 . MET . 50561 2 75 . PHE . 50561 2 76 . ALA . 50561 2 77 . GLU . 50561 2 78 . LEU . 50561 2 79 . GLY . 50561 2 80 . LYS . 50561 2 81 . VAL . 50561 2 82 . TRP . 50561 2 83 . PRO . 50561 2 84 . LYS . 50561 2 85 . PHE . 50561 2 86 . ASP . 50561 2 87 . GLY . 50561 2 88 . PHE . 50561 2 89 . VAL . 50561 2 90 . HIS . 50561 2 91 . SER . 50561 2 92 . ILE . 50561 2 93 . GLY . 50561 2 94 . PHE . 50561 2 95 . ALA . 50561 2 96 . PRO . 50561 2 97 . GLY . 50561 2 98 . ASP . 50561 2 99 . GLN . 50561 2 100 . LEU . 50561 2 101 . ASP . 50561 2 102 . GLY . 50561 2 103 . ASP . 50561 2 104 . TYR . 50561 2 105 . VAL . 50561 2 106 . ASN . 50561 2 107 . ALA . 50561 2 108 . VAL . 50561 2 109 . THR . 50561 2 110 . ARG . 50561 2 111 . GLU . 50561 2 112 . GLY . 50561 2 113 . PHE . 50561 2 114 . LYS . 50561 2 115 . ILE . 50561 2 116 . ALA . 50561 2 117 . HIS . 50561 2 118 . ASP . 50561 2 119 . ILE . 50561 2 120 . SER . 50561 2 121 . SER . 50561 2 122 . TYR . 50561 2 123 . SER . 50561 2 124 . PHE . 50561 2 125 . VAL . 50561 2 126 . ALA . 50561 2 127 . MET . 50561 2 128 . ALA . 50561 2 129 . LYS . 50561 2 130 . ALA . 50561 2 131 . CYS . 50561 2 132 . ARG . 50561 2 133 . SER . 50561 2 134 . MET . 50561 2 135 . LEU . 50561 2 136 . ASN . 50561 2 137 . PRO . 50561 2 138 . GLY . 50561 2 139 . SER . 50561 2 140 . ALA . 50561 2 141 . LEU . 50561 2 142 . LEU . 50561 2 143 . THR . 50561 2 144 . LEU . 50561 2 145 . SER . 50561 2 146 . TYR . 50561 2 147 . LEU . 50561 2 148 . GLY . 50561 2 149 . ALA . 50561 2 150 . GLU . 50561 2 151 . ARG . 50561 2 152 . ALA . 50561 2 153 . ILE . 50561 2 154 . PRO . 50561 2 155 . ASN . 50561 2 156 . TYR . 50561 2 157 . ASN . 50561 2 158 . VAL . 50561 2 159 . MET . 50561 2 160 . GLY . 50561 2 161 . LEU . 50561 2 162 . ALA . 50561 2 163 . LYS . 50561 2 164 . ALA . 50561 2 165 . SER . 50561 2 166 . LEU . 50561 2 167 . GLU . 50561 2 168 . ALA . 50561 2 169 . ASN . 50561 2 170 . VAL . 50561 2 171 . ARG . 50561 2 172 . TYR . 50561 2 173 . MET . 50561 2 174 . ALA . 50561 2 175 . ASN . 50561 2 176 . ALA . 50561 2 177 . MET . 50561 2 178 . GLY . 50561 2 179 . PRO . 50561 2 180 . GLU . 50561 2 181 . GLY . 50561 2 182 . VAL . 50561 2 183 . ARG . 50561 2 184 . VAL . 50561 2 185 . ASN . 50561 2 186 . ALA . 50561 2 187 . ILE . 50561 2 188 . SER . 50561 2 189 . ALA . 50561 2 190 . GLY . 50561 2 191 . PRO . 50561 2 192 . ILE . 50561 2 193 . ARG . 50561 2 194 . THR . 50561 2 195 . LEU . 50561 2 196 . ALA . 50561 2 197 . ALA . 50561 2 198 . SER . 50561 2 199 . GLY . 50561 2 200 . ILE . 50561 2 201 . LYS . 50561 2 202 . ASP . 50561 2 203 . PHE . 50561 2 204 . ARG . 50561 2 205 . LYS . 50561 2 206 . MET . 50561 2 207 . LEU . 50561 2 208 . ALA . 50561 2 209 . HIS . 50561 2 210 . CYS . 50561 2 211 . GLU . 50561 2 212 . ALA . 50561 2 213 . VAL . 50561 2 214 . THR . 50561 2 215 . PRO . 50561 2 216 . ILE . 50561 2 217 . ARG . 50561 2 218 . ARG . 50561 2 219 . THR . 50561 2 220 . VAL . 50561 2 221 . THR . 50561 2 222 . ILE . 50561 2 223 . GLU . 50561 2 224 . ASP . 50561 2 225 . VAL . 50561 2 226 . GLY . 50561 2 227 . ASN . 50561 2 228 . SER . 50561 2 229 . ALA . 50561 2 230 . ALA . 50561 2 231 . PHE . 50561 2 232 . LEU . 50561 2 233 . CYS . 50561 2 234 . SER . 50561 2 235 . ASP . 50561 2 236 . LEU . 50561 2 237 . SER . 50561 2 238 . ALA . 50561 2 239 . GLY . 50561 2 240 . ILE . 50561 2 241 . SER . 50561 2 242 . GLY . 50561 2 243 . GLU . 50561 2 244 . VAL . 50561 2 245 . VAL . 50561 2 246 . HIS . 50561 2 247 . VAL . 50561 2 248 . ASP . 50561 2 249 . GLY . 50561 2 250 . GLY . 50561 2 251 . PHE . 50561 2 252 . SER . 50561 2 253 . ILE . 50561 2 254 . ALA . 50561 2 255 . ALA . 50561 2 256 . MET . 50561 2 257 . ASN . 50561 2 258 . GLU . 50561 2 259 . LEU . 50561 2 260 . GLU . 50561 2 261 . LEU . 50561 2 262 . LYS . 50561 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 50561 2 . GLY 2 2 50561 2 . PHE 3 3 50561 2 . LEU 4 4 50561 2 . SER 5 5 50561 2 . GLY 6 6 50561 2 . LYS 7 7 50561 2 . ARG 8 8 50561 2 . ILE 9 9 50561 2 . LEU 10 10 50561 2 . VAL 11 11 50561 2 . THR 12 12 50561 2 . GLY 13 13 50561 2 . VAL 14 14 50561 2 . ALA 15 15 50561 2 . SER 16 16 50561 2 . LYS 17 17 50561 2 . LEU 18 18 50561 2 . SER 19 19 50561 2 . ILE 20 20 50561 2 . ALA 21 21 50561 2 . TYR 22 22 50561 2 . GLY 23 23 50561 2 . ILE 24 24 50561 2 . ALA 25 25 50561 2 . GLN 26 26 50561 2 . ALA 27 27 50561 2 . MET 28 28 50561 2 . HIS 29 29 50561 2 . ARG 30 30 50561 2 . GLU 31 31 50561 2 . GLY 32 32 50561 2 . ALA 33 33 50561 2 . GLU 34 34 50561 2 . LEU 35 35 50561 2 . ALA 36 36 50561 2 . PHE 37 37 50561 2 . THR 38 38 50561 2 . TYR 39 39 50561 2 . GLN 40 40 50561 2 . ASN 41 41 50561 2 . ASP 42 42 50561 2 . LYS 43 43 50561 2 . LEU 44 44 50561 2 . LYS 45 45 50561 2 . GLY 46 46 50561 2 . ARG 47 47 50561 2 . VAL 48 48 50561 2 . GLU 49 49 50561 2 . GLU 50 50 50561 2 . PHE 51 51 50561 2 . ALA 52 52 50561 2 . ALA 53 53 50561 2 . GLN 54 54 50561 2 . LEU 55 55 50561 2 . GLY 56 56 50561 2 . SER 57 57 50561 2 . ASP 58 58 50561 2 . ILE 59 59 50561 2 . VAL 60 60 50561 2 . LEU 61 61 50561 2 . GLN 62 62 50561 2 . CYS 63 63 50561 2 . ASP 64 64 50561 2 . VAL 65 65 50561 2 . ALA 66 66 50561 2 . GLU 67 67 50561 2 . ASP 68 68 50561 2 . ALA 69 69 50561 2 . SER 70 70 50561 2 . ILE 71 71 50561 2 . ASP 72 72 50561 2 . THR 73 73 50561 2 . MET 74 74 50561 2 . PHE 75 75 50561 2 . ALA 76 76 50561 2 . GLU 77 77 50561 2 . LEU 78 78 50561 2 . GLY 79 79 50561 2 . LYS 80 80 50561 2 . VAL 81 81 50561 2 . TRP 82 82 50561 2 . PRO 83 83 50561 2 . LYS 84 84 50561 2 . PHE 85 85 50561 2 . ASP 86 86 50561 2 . GLY 87 87 50561 2 . PHE 88 88 50561 2 . VAL 89 89 50561 2 . HIS 90 90 50561 2 . SER 91 91 50561 2 . ILE 92 92 50561 2 . GLY 93 93 50561 2 . PHE 94 94 50561 2 . ALA 95 95 50561 2 . PRO 96 96 50561 2 . GLY 97 97 50561 2 . ASP 98 98 50561 2 . GLN 99 99 50561 2 . LEU 100 100 50561 2 . ASP 101 101 50561 2 . GLY 102 102 50561 2 . ASP 103 103 50561 2 . TYR 104 104 50561 2 . VAL 105 105 50561 2 . ASN 106 106 50561 2 . ALA 107 107 50561 2 . VAL 108 108 50561 2 . THR 109 109 50561 2 . ARG 110 110 50561 2 . GLU 111 111 50561 2 . GLY 112 112 50561 2 . PHE 113 113 50561 2 . LYS 114 114 50561 2 . ILE 115 115 50561 2 . ALA 116 116 50561 2 . HIS 117 117 50561 2 . ASP 118 118 50561 2 . ILE 119 119 50561 2 . SER 120 120 50561 2 . SER 121 121 50561 2 . TYR 122 122 50561 2 . SER 123 123 50561 2 . PHE 124 124 50561 2 . VAL 125 125 50561 2 . ALA 126 126 50561 2 . MET 127 127 50561 2 . ALA 128 128 50561 2 . LYS 129 129 50561 2 . ALA 130 130 50561 2 . CYS 131 131 50561 2 . ARG 132 132 50561 2 . SER 133 133 50561 2 . MET 134 134 50561 2 . LEU 135 135 50561 2 . ASN 136 136 50561 2 . PRO 137 137 50561 2 . GLY 138 138 50561 2 . SER 139 139 50561 2 . ALA 140 140 50561 2 . LEU 141 141 50561 2 . LEU 142 142 50561 2 . THR 143 143 50561 2 . LEU 144 144 50561 2 . SER 145 145 50561 2 . TYR 146 146 50561 2 . LEU 147 147 50561 2 . GLY 148 148 50561 2 . ALA 149 149 50561 2 . GLU 150 150 50561 2 . ARG 151 151 50561 2 . ALA 152 152 50561 2 . ILE 153 153 50561 2 . PRO 154 154 50561 2 . ASN 155 155 50561 2 . TYR 156 156 50561 2 . ASN 157 157 50561 2 . VAL 158 158 50561 2 . MET 159 159 50561 2 . GLY 160 160 50561 2 . LEU 161 161 50561 2 . ALA 162 162 50561 2 . LYS 163 163 50561 2 . ALA 164 164 50561 2 . SER 165 165 50561 2 . LEU 166 166 50561 2 . GLU 167 167 50561 2 . ALA 168 168 50561 2 . ASN 169 169 50561 2 . VAL 170 170 50561 2 . ARG 171 171 50561 2 . TYR 172 172 50561 2 . MET 173 173 50561 2 . ALA 174 174 50561 2 . ASN 175 175 50561 2 . ALA 176 176 50561 2 . MET 177 177 50561 2 . GLY 178 178 50561 2 . PRO 179 179 50561 2 . GLU 180 180 50561 2 . GLY 181 181 50561 2 . VAL 182 182 50561 2 . ARG 183 183 50561 2 . VAL 184 184 50561 2 . ASN 185 185 50561 2 . ALA 186 186 50561 2 . ILE 187 187 50561 2 . SER 188 188 50561 2 . ALA 189 189 50561 2 . GLY 190 190 50561 2 . PRO 191 191 50561 2 . ILE 192 192 50561 2 . ARG 193 193 50561 2 . THR 194 194 50561 2 . LEU 195 195 50561 2 . ALA 196 196 50561 2 . ALA 197 197 50561 2 . SER 198 198 50561 2 . GLY 199 199 50561 2 . ILE 200 200 50561 2 . LYS 201 201 50561 2 . ASP 202 202 50561 2 . PHE 203 203 50561 2 . ARG 204 204 50561 2 . LYS 205 205 50561 2 . MET 206 206 50561 2 . LEU 207 207 50561 2 . ALA 208 208 50561 2 . HIS 209 209 50561 2 . CYS 210 210 50561 2 . GLU 211 211 50561 2 . ALA 212 212 50561 2 . VAL 213 213 50561 2 . THR 214 214 50561 2 . PRO 215 215 50561 2 . ILE 216 216 50561 2 . ARG 217 217 50561 2 . ARG 218 218 50561 2 . THR 219 219 50561 2 . VAL 220 220 50561 2 . THR 221 221 50561 2 . ILE 222 222 50561 2 . GLU 223 223 50561 2 . ASP 224 224 50561 2 . VAL 225 225 50561 2 . GLY 226 226 50561 2 . ASN 227 227 50561 2 . SER 228 228 50561 2 . ALA 229 229 50561 2 . ALA 230 230 50561 2 . PHE 231 231 50561 2 . LEU 232 232 50561 2 . CYS 233 233 50561 2 . SER 234 234 50561 2 . ASP 235 235 50561 2 . LEU 236 236 50561 2 . SER 237 237 50561 2 . ALA 238 238 50561 2 . GLY 239 239 50561 2 . ILE 240 240 50561 2 . SER 241 241 50561 2 . GLY 242 242 50561 2 . GLU 243 243 50561 2 . VAL 244 244 50561 2 . VAL 245 245 50561 2 . HIS 246 246 50561 2 . VAL 247 247 50561 2 . ASP 248 248 50561 2 . GLY 249 249 50561 2 . GLY 250 250 50561 2 . PHE 251 251 50561 2 . SER 252 252 50561 2 . ILE 253 253 50561 2 . ALA 254 254 50561 2 . ALA 255 255 50561 2 . MET 256 256 50561 2 . ASN 257 257 50561 2 . GLU 258 258 50561 2 . LEU 259 259 50561 2 . GLU 260 260 50561 2 . LEU 261 261 50561 2 . LYS 262 262 50561 2 stop_ save_ save_entity_NAD _Entity.Sf_category entity _Entity.Sf_framecode entity_NAD _Entity.Entry_ID 50561 _Entity.ID 3 _Entity.BMRB_code NAD _Entity.Name entity_NAD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID NAD _Entity.Nonpolymer_comp_label $chem_comp_NAD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 663.425 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID NICOTINAMIDE-ADENINE-DINUCLEOTIDE BMRB 50561 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID NICOTINAMIDE-ADENINE-DINUCLEOTIDE BMRB 50561 3 NAD 'Three letter code' 50561 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 NAD $chem_comp_NAD 50561 3 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 50561 _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 . . . . . . . . . . . . . 50561 1 2 2 $entity_2 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50561 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 50561 _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 . . . 50561 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 . . plasmid . . Pet28b . . . 50561 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAD _Chem_comp.Entry_ID 50561 _Chem_comp.ID NAD _Chem_comp.Provenance PDB _Chem_comp.Name NICOTINAMIDE-ADENINE-DINUCLEOTIDE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAD _Chem_comp.PDB_code NAD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces NAH _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAD _Chem_comp.Number_atoms_all 71 _Chem_comp.Number_atoms_nh 44 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H27 N7 O14 P2' _Chem_comp.Formula_weight 663.425 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C1D _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BAWFJGJZGIEFAR-NNYOXOHSSA-N InChIKey InChI 1.03 50561 NAD ; InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 50561 NAD NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 50561 NAD NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 50561 NAD c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 50561 NAD ; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50561 NAD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50561 NAD stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA PA PA AP . P . . S 0 . . . 1 no no . . . . 19.222 . 51.636 . -19.186 . -0.887 -0.813 -0.676 1 . 50561 NAD O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 18.340 . 51.797 . -20.358 . -1.258 0.102 -1.778 2 . 50561 NAD O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.885 . 52.533 . -18.051 . -0.249 -2.159 -1.287 3 . 50561 NAD O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 20.682 . 52.134 . -19.596 . -2.200 -1.182 0.180 4 . 50561 NAD C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 21.429 . 51.543 . -20.679 . -3.159 -1.706 -0.741 5 . 50561 NAD C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 22.529 . 52.559 . -20.842 . -4.437 -2.079 0.012 6 . 50561 NAD O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 23.479 . 52.131 . -21.867 . -5.068 -0.893 0.523 7 . 50561 NAD C3B C3B C3B AC3* . C . . S 0 . . . 1 no no . . . . 22.016 . 53.911 . -21.339 . -5.434 -2.754 -0.950 8 . 50561 NAD O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 22.683 . 54.999 . -20.645 . -5.745 -4.078 -0.512 9 . 50561 NAD C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 22.391 . 53.799 . -22.811 . -6.693 -1.850 -0.881 10 . 50561 NAD O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 22.499 . 55.103 . -23.391 . -7.885 -2.638 -0.862 11 . 50561 NAD C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 23.787 . 53.193 . -22.650 . -6.493 -1.116 0.469 12 . 50561 NAD N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 24.232 . 52.627 . -23.888 . -7.216 0.158 0.479 13 . 50561 NAD C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 23.456 . 52.062 . -24.844 . -6.723 1.368 0.089 14 . 50561 NAD N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 24.163 . 51.575 . -25.870 . -7.635 2.286 0.229 15 . 50561 NAD C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 25.468 . 51.899 . -25.524 . -8.768 1.725 0.717 16 . 50561 NAD C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 26.691 . 51.648 . -26.178 . -10.042 2.209 1.059 17 . 50561 NAD N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 26.814 . 51.028 . -27.349 . -10.352 3.550 0.916 18 . 50561 NAD N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 27.815 . 52.074 . -25.559 . -10.942 1.348 1.524 19 . 50561 NAD C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 27.688 . 52.687 . -24.351 . -10.655 0.067 1.663 20 . 50561 NAD N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 26.599 . 52.942 . -23.671 . -9.476 -0.431 1.355 21 . 50561 NAD C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 25.520 . 52.541 . -24.314 . -8.514 0.352 0.878 22 . 50561 NAD O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 19.277 . 50.088 . -18.799 . 0.191 -0.093 0.279 23 . 50561 NAD PN PN PN NP . P . . N 0 . . . 1 no no . . . . 19.601 . 49.476 . -17.337 . 1.204 0.707 -0.683 24 . 50561 NAD O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 18.411 . 49.237 . -16.475 . 0.556 2.042 -1.115 25 . 50561 NAD O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 20.666 . 50.302 . -16.679 . 1.509 -0.146 -1.934 26 . 50561 NAD O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 20.109 . 48.046 . -17.867 . 2.573 1.007 0.109 27 . 50561 NAD C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 21.466 . 47.904 . -18.399 . 3.469 1.610 -0.827 28 . 50561 NAD C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 21.663 . 46.439 . -18.718 . 4.797 1.921 -0.135 29 . 50561 NAD O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 21.549 . 45.687 . -17.490 . 5.467 0.698 0.241 30 . 50561 NAD C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 20.666 . 45.828 . -19.706 . 5.767 2.618 -1.115 31 . 50561 NAD O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 21.260 . 44.692 . -20.357 . 5.745 4.033 -0.921 32 . 50561 NAD C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 19.642 . 45.251 . -18.741 . 7.154 2.040 -0.746 33 . 50561 NAD O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 18.884 . 44.196 . -19.362 . 8.031 3.082 -0.314 34 . 50561 NAD C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 20.561 . 44.689 . -17.680 . 6.854 1.062 0.411 35 . 50561 NAD N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.878 . 44.375 . -16.435 . 7.708 -0.125 0.310 36 . 50561 NAD C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 19.056 . 45.318 . -15.824 . 8.763 -0.222 1.093 37 . 50561 NAD C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 18.413 . 45.064 . -14.544 . 9.601 -1.335 1.017 38 . 50561 NAD C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 17.732 . 46.217 . -13.899 . 10.789 -1.442 1.891 39 . 50561 NAD O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 17.237 . 45.926 . -12.798 . 11.045 -0.553 2.680 40 . 50561 NAD N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.658 . 47.471 . -14.438 . 11.588 -2.524 1.813 41 . 50561 NAD C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 18.566 . 43.753 . -13.912 . 9.296 -2.352 0.104 42 . 50561 NAD C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 19.471 . 42.797 . -14.637 . 8.173 -2.204 -0.690 43 . 50561 NAD C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.037 . 43.127 . -15.786 . 7.395 -1.067 -0.559 44 . 50561 NAD HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.452 . 52.429 . -17.296 . -0.021 -2.726 -0.537 45 . 50561 NAD H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 21.763 . 50.491 . -20.516 . -3.388 -0.954 -1.495 46 . 50561 NAD H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 20.843 . 51.313 . -21.600 . -2.750 -2.594 -1.225 47 . 50561 NAD H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 22.987 . 52.650 . -19.829 . -4.200 -2.755 0.834 48 . 50561 NAD H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 20.935 . 54.127 . -21.169 . -5.033 -2.773 -1.963 49 . 50561 NAD HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 22.364 . 55.839 . -20.953 . -6.415 -4.423 -1.117 50 . 50561 NAD H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 21.676 . 53.232 . -23.452 . -6.711 -1.142 -1.710 51 . 50561 NAD HO2A HO2A HO2A AHO2 . H . . N 0 . . . 0 no no . . . . 22.732 . 55.033 . -24.309 . -7.951 -3.066 -1.726 52 . 50561 NAD H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 24.553 . 53.917 . -22.287 . -6.815 -1.745 1.299 53 . 50561 NAD H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 22.355 . 52.004 . -24.792 . -5.724 1.540 -0.282 54 . 50561 NAD H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 27.699 . 50.846 . -27.822 . -9.686 4.168 0.576 55 . 50561 NAD H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 26.223 . 51.530 . -28.011 . -11.235 3.872 1.157 56 . 50561 NAD H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 28.607 . 53.029 . -23.846 . -11.416 -0.598 2.045 57 . 50561 NAD H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 21.668 . 48.573 . -19.267 . 3.031 2.533 -1.206 58 . 50561 NAD H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 22.248 . 48.313 . -17.718 . 3.643 0.924 -1.656 59 . 50561 NAD H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 22.665 . 46.381 . -19.202 . 4.629 2.547 0.742 60 . 50561 NAD H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 20.301 . 46.546 . -20.477 . 5.511 2.371 -2.145 61 . 50561 NAD HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 20.641 . 44.312 . -20.970 . 6.367 4.412 -1.557 62 . 50561 NAD H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 18.882 . 45.980 . -18.374 . 7.583 1.507 -1.594 63 . 50561 NAD HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 18.244 . 43.835 . -18.759 . 8.130 3.691 -1.060 64 . 50561 NAD H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 20.992 . 43.714 . -18.006 . 7.003 1.554 1.373 65 . 50561 NAD H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 18.913 . 46.272 . -16.357 . 8.986 0.570 1.791 66 . 50561 NAD H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 18.064 . 47.710 . -15.342 . 12.367 -2.594 2.386 67 . 50561 NAD H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.190 . 48.262 . -13.995 . 11.382 -3.235 1.186 68 . 50561 NAD H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 18.044 . 43.507 . -12.971 . 9.920 -3.229 0.023 69 . 50561 NAD H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 19.738 . 41.780 . -14.302 . 7.906 -2.967 -1.406 70 . 50561 NAD H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.665 . 42.331 . -16.219 . 6.518 -0.948 -1.178 71 . 50561 NAD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 50561 NAD 2 . SING PA O2A no N 2 . 50561 NAD 3 . SING PA O5B no N 3 . 50561 NAD 4 . SING PA O3 no N 4 . 50561 NAD 5 . SING O2A HOA2 no N 5 . 50561 NAD 6 . SING O5B C5B no N 6 . 50561 NAD 7 . SING C5B C4B no N 7 . 50561 NAD 8 . SING C5B H51A no N 8 . 50561 NAD 9 . SING C5B H52A no N 9 . 50561 NAD 10 . SING C4B O4B no N 10 . 50561 NAD 11 . SING C4B C3B no N 11 . 50561 NAD 12 . SING C4B H4B no N 12 . 50561 NAD 13 . SING O4B C1B no N 13 . 50561 NAD 14 . SING C3B O3B no N 14 . 50561 NAD 15 . SING C3B C2B no N 15 . 50561 NAD 16 . SING C3B H3B no N 16 . 50561 NAD 17 . SING O3B HO3A no N 17 . 50561 NAD 18 . SING C2B O2B no N 18 . 50561 NAD 19 . SING C2B C1B no N 19 . 50561 NAD 20 . SING C2B H2B no N 20 . 50561 NAD 21 . SING O2B HO2A no N 21 . 50561 NAD 22 . SING C1B N9A no N 22 . 50561 NAD 23 . SING C1B H1B no N 23 . 50561 NAD 24 . SING N9A C8A yes N 24 . 50561 NAD 25 . SING N9A C4A yes N 25 . 50561 NAD 26 . DOUB C8A N7A yes N 26 . 50561 NAD 27 . SING C8A H8A no N 27 . 50561 NAD 28 . SING N7A C5A yes N 28 . 50561 NAD 29 . SING C5A C6A yes N 29 . 50561 NAD 30 . DOUB C5A C4A yes N 30 . 50561 NAD 31 . SING C6A N6A no N 31 . 50561 NAD 32 . DOUB C6A N1A yes N 32 . 50561 NAD 33 . SING N6A H61A no N 33 . 50561 NAD 34 . SING N6A H62A no N 34 . 50561 NAD 35 . SING N1A C2A yes N 35 . 50561 NAD 36 . DOUB C2A N3A yes N 36 . 50561 NAD 37 . SING C2A H2A no N 37 . 50561 NAD 38 . SING N3A C4A yes N 38 . 50561 NAD 39 . SING O3 PN no N 39 . 50561 NAD 40 . DOUB PN O1N no N 40 . 50561 NAD 41 . SING PN O2N no N 41 . 50561 NAD 42 . SING PN O5D no N 42 . 50561 NAD 43 . SING O5D C5D no N 43 . 50561 NAD 44 . SING C5D C4D no N 44 . 50561 NAD 45 . SING C5D H51N no N 45 . 50561 NAD 46 . SING C5D H52N no N 46 . 50561 NAD 47 . SING C4D O4D no N 47 . 50561 NAD 48 . SING C4D C3D no N 48 . 50561 NAD 49 . SING C4D H4D no N 49 . 50561 NAD 50 . SING O4D C1D no N 50 . 50561 NAD 51 . SING C3D O3D no N 51 . 50561 NAD 52 . SING C3D C2D no N 52 . 50561 NAD 53 . SING C3D H3D no N 53 . 50561 NAD 54 . SING O3D HO3N no N 54 . 50561 NAD 55 . SING C2D O2D no N 55 . 50561 NAD 56 . SING C2D C1D no N 56 . 50561 NAD 57 . SING C2D H2D no N 57 . 50561 NAD 58 . SING O2D HO2N no N 58 . 50561 NAD 59 . SING C1D N1N no N 59 . 50561 NAD 60 . SING C1D H1D no N 60 . 50561 NAD 61 . SING N1N C2N yes N 61 . 50561 NAD 62 . DOUB N1N C6N yes N 62 . 50561 NAD 63 . DOUB C2N C3N yes N 63 . 50561 NAD 64 . SING C2N H2N no N 64 . 50561 NAD 65 . SING C3N C7N no N 65 . 50561 NAD 66 . SING C3N C4N yes N 66 . 50561 NAD 67 . DOUB C7N O7N no N 67 . 50561 NAD 68 . SING C7N N7N no N 68 . 50561 NAD 69 . SING N7N H71N no N 69 . 50561 NAD 70 . SING N7N H72N no N 70 . 50561 NAD 71 . DOUB C4N C5N yes N 71 . 50561 NAD 72 . SING C4N H4N no N 72 . 50561 NAD 73 . SING C5N C6N yes N 73 . 50561 NAD 74 . SING C5N H5N no N 74 . 50561 NAD 75 . SING C6N H6N no N 75 . 50561 NAD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50561 _Sample.ID 1 _Sample.Name 'FabI titration saturated' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The titration of AcpP with FabI, 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 . . 0.0669 . . uM . . . . 50561 1 2 'E. coli Enoyl-[acyl-carrier-protein] reductase' 'natural abundance' . . 2 $entity_2 . . 0.2689 . . uM . . . . 50561 1 3 'Nicotinamide adenine dinucleotide' 'natural abundance' . . 3 $entity_NAD . . 0.5 . . mM . . . . 50561 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50561 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50561 1 6 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50561 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50561 _Sample.ID 2 _Sample.Name 'FabI titration zero point' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; The titration of AcpP with FabI, 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 . . 0.0669 . . uM . . . . 50561 2 2 'Nicotinamide adenine dinucleotide' 'natural abundance' . . 3 $entity_NAD . . 0.5 . . mM . . . . 50561 2 3 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 50561 2 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 50561 2 5 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 50561 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 50561 _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 50561 1 pressure 1 . atm 50561 1 temperature 310 . K 50561 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50561 _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 . 50561 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50561 _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 . 50561 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50561 _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' . 50561 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 50561 _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 50561 _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 FabI titration saturated' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50561 1 2 '2D 1H-15N HSQC AcpP FabI titration zero point' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50561 1 3 '2D Peak list of assignments' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50561 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 50561 _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 . . . . . 50561 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 380.5 external direct 1 . . . . . 50561 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 50561 _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' . . . 50561 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 . . 50561 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 8.627 . . . . . . . . 3 I H . 50561 1 2 . 1 . 1 25 25 ILE N N 15 121.202 . . . . . . . . 3 I N . 50561 1 3 . 1 . 1 26 26 GLU H H 1 8.595 . . . . . . . . 4 E H . 50561 1 4 . 1 . 1 26 26 GLU N N 15 118.319 . . . . . . . . 4 E N . 50561 1 5 . 1 . 1 27 27 GLU H H 1 7.838 . . . . . . . . 5 E H . 50561 1 6 . 1 . 1 27 27 GLU N N 15 117.149 . . . . . . . . 5 E N . 50561 1 7 . 1 . 1 28 28 ARG H H 1 8.329 . . . . . . . . 6 R H . 50561 1 8 . 1 . 1 28 28 ARG N N 15 119.572 . . . . . . . . 6 R N . 50561 1 9 . 1 . 1 29 29 VAL H H 1 8.903 . . . . . . . . 7 V H . 50561 1 10 . 1 . 1 29 29 VAL N N 15 118.83 . . . . . . . . 7 V N . 50561 1 11 . 1 . 1 30 30 LYS H H 1 8.208 . . . . . . . . 8 K H . 50561 1 12 . 1 . 1 30 30 LYS N N 15 116.758 . . . . . . . . 8 K N . 50561 1 13 . 1 . 1 31 31 LYS H H 1 8.261 . . . . . . . . 9 K H . 50561 1 14 . 1 . 1 31 31 LYS N N 15 120.115 . . . . . . . . 9 K N . 50561 1 15 . 1 . 1 32 32 ILE H H 1 7.605 . . . . . . . . 10 I H . 50561 1 16 . 1 . 1 32 32 ILE N N 15 119.059 . . . . . . . . 10 I N . 50561 1 17 . 1 . 1 33 33 ILE H H 1 8.293 . . . . . . . . 11 I H . 50561 1 18 . 1 . 1 33 33 ILE N N 15 118.629 . . . . . . . . 11 I N . 50561 1 19 . 1 . 1 34 34 GLY H H 1 8.448 . . . . . . . . 12 G H . 50561 1 20 . 1 . 1 34 34 GLY N N 15 104.997 . . . . . . . . 12 G N . 50561 1 21 . 1 . 1 35 35 GLU H H 1 8.188 . . . . . . . . 13 E H . 50561 1 22 . 1 . 1 35 35 GLU N N 15 119.89 . . . . . . . . 13 E N . 50561 1 23 . 1 . 1 36 36 GLN H H 1 117.11 . . . . . . . . 14 Q H . 50561 1 24 . 1 . 1 36 36 GLN N N 15 8.4 . . . . . . . . 14 Q N . 50561 1 25 . 1 . 1 37 37 LEU H H 1 8.079 . . . . . . . . 15 L H . 50561 1 26 . 1 . 1 37 37 LEU N N 15 113.207 . . . . . . . . 15 L N . 50561 1 27 . 1 . 1 38 38 GLY H H 1 7.793 . . . . . . . . 16 G H . 50561 1 28 . 1 . 1 38 38 GLY N N 15 109.607 . . . . . . . . 16 G N . 50561 1 29 . 1 . 1 39 39 VAL H H 1 7.864 . . . . . . . . 17 V H . 50561 1 30 . 1 . 1 39 39 VAL N N 15 114.416 . . . . . . . . 17 V N . 50561 1 31 . 1 . 1 40 40 LYS H H 1 8.526 . . . . . . . . 18 K H . 50561 1 32 . 1 . 1 40 40 LYS N N 15 122.691 . . . . . . . . 18 K N . 50561 1 33 . 1 . 1 41 41 GLN H H 1 122.47 . . . . . . . . 19 Q H . 50561 1 34 . 1 . 1 41 41 GLN N N 15 8.765 . . . . . . . . 19 Q N . 50561 1 35 . 1 . 1 42 42 GLU H H 1 9.389 . . . . . . . . 20 E H . 50561 1 36 . 1 . 1 42 42 GLU N N 15 116.285 . . . . . . . . 20 E N . 50561 1 37 . 1 . 1 43 43 GLU H H 1 7.864 . . . . . . . . 21 E H . 50561 1 38 . 1 . 1 43 43 GLU N N 15 116.696 . . . . . . . . 21 E N . 50561 1 39 . 1 . 1 44 44 VAL H H 1 7.515 . . . . . . . . 22 V H . 50561 1 40 . 1 . 1 44 44 VAL N N 15 122.093 . . . . . . . . 22 V N . 50561 1 41 . 1 . 1 45 45 THR H H 1 7.328 . . . . . . . . 23 T H . 50561 1 42 . 1 . 1 45 45 THR N N 15 115.356 . . . . . . . . 23 T N . 50561 1 43 . 1 . 1 46 46 ASN H H 1 118.428 . . . . . . . . 24 N H . 50561 1 44 . 1 . 1 46 46 ASN N N 15 8.567 . . . . . . . . 24 N N . 50561 1 45 . 1 . 1 47 47 ASN H H 1 111.709 . . . . . . . . 25 N H . 50561 1 46 . 1 . 1 47 47 ASN N N 15 8.085 . . . . . . . . 25 N N . 50561 1 47 . 1 . 1 48 48 ALA H H 1 7.29 . . . . . . . . 26 A H . 50561 1 48 . 1 . 1 48 48 ALA N N 15 122.568 . . . . . . . . 26 A N . 50561 1 49 . 1 . 1 49 49 SER H H 1 9.929 . . . . . . . . 27 S H . 50561 1 50 . 1 . 1 49 49 SER N N 15 116.708 . . . . . . . . 27 S N . 50561 1 51 . 1 . 1 50 50 PHE H H 1 7.544 . . . . . . . . 28 F H . 50561 1 52 . 1 . 1 50 50 PHE N N 15 124.705 . . . . . . . . 28 F N . 50561 1 53 . 1 . 1 51 51 VAL H H 1 8.746 . . . . . . . . 29 V H . 50561 1 54 . 1 . 1 51 51 VAL N N 15 116.405 . . . . . . . . 29 V N . 50561 1 55 . 1 . 1 52 52 GLU H H 1 8.281 . . . . . . . . 30 E H . 50561 1 56 . 1 . 1 52 52 GLU N N 15 116.483 . . . . . . . . 30 E N . 50561 1 57 . 1 . 1 53 53 ASP H H 1 7.767 . . . . . . . . 31 D H . 50561 1 58 . 1 . 1 53 53 ASP N N 15 113.666 . . . . . . . . 31 D N . 50561 1 59 . 1 . 1 54 54 LEU H H 1 7.346 . . . . . . . . 32 L H . 50561 1 60 . 1 . 1 54 54 LEU N N 15 115.16 . . . . . . . . 32 L N . 50561 1 61 . 1 . 1 55 55 GLY H H 1 7.225 . . . . . . . . 33 G H . 50561 1 62 . 1 . 1 55 55 GLY N N 15 106.206 . . . . . . . . 33 G N . 50561 1 63 . 1 . 1 56 56 ALA H H 1 8.462 . . . . . . . . 34 A H . 50561 1 64 . 1 . 1 56 56 ALA N N 15 122.477 . . . . . . . . 34 A N . 50561 1 65 . 1 . 1 57 57 ASP H H 1 9.294 . . . . . . . . 35 D H . 50561 1 66 . 1 . 1 57 57 ASP N N 15 122.738 . . . . . . . . 35 D N . 50561 1 67 . 1 . 1 58 58 SER H H 1 8.64 . . . . . . . . 36 S H . 50561 1 68 . 1 . 1 58 58 SER N N 15 112.886 . . . . . . . . 36 S N . 50561 1 69 . 1 . 1 59 59 LEU H H 1 8.157 . . . . . . . . 37 L H . 50561 1 70 . 1 . 1 59 59 LEU N N 15 123.312 . . . . . . . . 37 L N . 50561 1 71 . 1 . 1 60 60 ASP H H 1 8.329 . . . . . . . . 38 D H . 50561 1 72 . 1 . 1 60 60 ASP N N 15 119.572 . . . . . . . . 38 D N . 50561 1 73 . 1 . 1 61 61 THR H H 1 8.158 . . . . . . . . 39 T H . 50561 1 74 . 1 . 1 61 61 THR N N 15 111.535 . . . . . . . . 39 T N . 50561 1 75 . 1 . 1 62 62 VAL H H 1 7.221 . . . . . . . . 40 V H . 50561 1 76 . 1 . 1 62 62 VAL N N 15 120.841 . . . . . . . . 40 V N . 50561 1 77 . 1 . 1 63 63 GLU H H 1 7.796 . . . . . . . . 41 E H . 50561 1 78 . 1 . 1 63 63 GLU N N 15 118.854 . . . . . . . . 41 E N . 50561 1 79 . 1 . 1 64 64 LEU H H 1 8.383 . . . . . . . . 42 L H . 50561 1 80 . 1 . 1 64 64 LEU N N 15 121.054 . . . . . . . . 42 L N . 50561 1 81 . 1 . 1 65 65 VAL H H 1 7.952 . . . . . . . . 43 V H . 50561 1 82 . 1 . 1 65 65 VAL N N 15 118.766 . . . . . . . . 43 V N . 50561 1 83 . 1 . 1 66 66 MET H H 1 7.74 . . . . . . . . 44 M H . 50561 1 84 . 1 . 1 66 66 MET N N 15 116.684 . . . . . . . . 44 M N . 50561 1 85 . 1 . 1 67 67 ALA H H 1 8.11 . . . . . . . . 45 A H . 50561 1 86 . 1 . 1 67 67 ALA N N 15 120.748 . . . . . . . . 45 A N . 50561 1 87 . 1 . 1 68 68 LEU H H 1 8.377 . . . . . . . . 46 L H . 50561 1 88 . 1 . 1 68 68 LEU N N 15 120.16 . . . . . . . . 46 L N . 50561 1 89 . 1 . 1 69 69 GLU H H 1 8.669 . . . . . . . . 47 E H . 50561 1 90 . 1 . 1 69 69 GLU N N 15 119.504 . . . . . . . . 47 E N . 50561 1 91 . 1 . 1 70 70 GLU H H 1 7.838 . . . . . . . . 48 E H . 50561 1 92 . 1 . 1 70 70 GLU N N 15 117.149 . . . . . . . . 48 E N . 50561 1 93 . 1 . 1 71 71 GLU H H 1 7.944 . . . . . . . . 49 E H . 50561 1 94 . 1 . 1 71 71 GLU N N 15 119.123 . . . . . . . . 49 E N . 50561 1 95 . 1 . 1 72 72 PHE H H 1 7.788 . . . . . . . . 50 F H . 50561 1 96 . 1 . 1 72 72 PHE N N 15 111.224 . . . . . . . . 50 F N . 50561 1 97 . 1 . 1 73 73 ASP H H 1 7.849 . . . . . . . . 51 D H . 50561 1 98 . 1 . 1 73 73 ASP N N 15 122.063 . . . . . . . . 51 D N . 50561 1 99 . 1 . 1 74 74 THR H H 1 8.039 . . . . . . . . 52 T H . 50561 1 100 . 1 . 1 74 74 THR N N 15 111.93 . . . . . . . . 52 T N . 50561 1 101 . 1 . 1 75 75 GLU H H 1 8.097 . . . . . . . . 53 E H . 50561 1 102 . 1 . 1 75 75 GLU N N 15 122.309 . . . . . . . . 53 E N . 50561 1 103 . 1 . 1 76 76 ILE H H 1 10.293 . . . . . . . . 54 I H . 50561 1 104 . 1 . 1 76 76 ILE N N 15 128.625 . . . . . . . . 54 I N . 50561 1 105 . 1 . 1 78 78 ASP H H 1 8.884 . . . . . . . . 56 D H . 50561 1 106 . 1 . 1 78 78 ASP N N 15 125.032 . . . . . . . . 56 D N . 50561 1 107 . 1 . 1 79 79 GLU H H 1 9.24 . . . . . . . . 57 E H . 50561 1 108 . 1 . 1 79 79 GLU N N 15 115.939 . . . . . . . . 57 E N . 50561 1 109 . 1 . 1 80 80 GLU H H 1 7.207 . . . . . . . . 58 E H . 50561 1 110 . 1 . 1 80 80 GLU N N 15 115.632 . . . . . . . . 58 E N . 50561 1 111 . 1 . 1 81 81 ALA H H 1 8.157 . . . . . . . . 59 A H . 50561 1 112 . 1 . 1 81 81 ALA N N 15 123.312 . . . . . . . . 59 A N . 50561 1 113 . 1 . 1 82 82 GLU H H 1 7.549 . . . . . . . . 60 E H . 50561 1 114 . 1 . 1 82 82 GLU N N 15 112.127 . . . . . . . . 60 E N . 50561 1 115 . 1 . 1 83 83 LYS H H 1 7.007 . . . . . . . . 61 K H . 50561 1 116 . 1 . 1 83 83 LYS N N 15 113.714 . . . . . . . . 61 K N . 50561 1 117 . 1 . 1 84 84 ILE H H 1 7.628 . . . . . . . . 62 I H . 50561 1 118 . 1 . 1 84 84 ILE N N 15 122.429 . . . . . . . . 62 I N . 50561 1 119 . 1 . 1 85 85 THR H H 1 8.039 . . . . . . . . 63 T H . 50561 1 120 . 1 . 1 85 85 THR N N 15 111.93 . . . . . . . . 63 T N . 50561 1 121 . 1 . 1 86 86 THR H H 1 7.207 . . . . . . . . 64 T H . 50561 1 122 . 1 . 1 86 86 THR N N 15 110.126 . . . . . . . . 64 T N . 50561 1 123 . 1 . 1 87 87 VAL H H 1 7.988 . . . . . . . . 65 V H . 50561 1 124 . 1 . 1 87 87 VAL N N 15 121.124 . . . . . . . . 65 V N . 50561 1 125 . 1 . 1 88 88 GLN H H 1 117.657 . . . . . . . . 66 Q H . 50561 1 126 . 1 . 1 88 88 GLN N N 15 8.667 . . . . . . . . 66 Q N . 50561 1 127 . 1 . 1 89 89 ALA H H 1 7.796 . . . . . . . . 67 A H . 50561 1 128 . 1 . 1 89 89 ALA N N 15 118.854 . . . . . . . . 67 A N . 50561 1 129 . 1 . 1 90 90 ALA H H 1 7.946 . . . . . . . . 68 A H . 50561 1 130 . 1 . 1 90 90 ALA N N 15 122.393 . . . . . . . . 68 A N . 50561 1 131 . 1 . 1 91 91 ILE H H 1 8.096 . . . . . . . . 69 I H . 50561 1 132 . 1 . 1 91 91 ILE N N 15 118.939 . . . . . . . . 69 I N . 50561 1 133 . 1 . 1 92 92 ASP H H 1 9.107 . . . . . . . . 70 D H . 50561 1 134 . 1 . 1 92 92 ASP N N 15 118.783 . . . . . . . . 70 D N . 50561 1 135 . 1 . 1 93 93 TYR H H 1 8.123 . . . . . . . . 71 Y H . 50561 1 136 . 1 . 1 93 93 TYR N N 15 121.121 . . . . . . . . 71 Y N . 50561 1 137 . 1 . 1 94 94 ILE H H 1 8.188 . . . . . . . . 72 I H . 50561 1 138 . 1 . 1 94 94 ILE N N 15 119.89 . . . . . . . . 72 I N . 50561 1 139 . 1 . 1 95 95 ASN H H 1 117.792 . . . . . . . . 73 N H . 50561 1 140 . 1 . 1 95 95 ASN N N 15 8.81 . . . . . . . . 73 N N . 50561 1 141 . 1 . 1 96 96 GLY H H 1 7.832 . . . . . . . . 74 G H . 50561 1 142 . 1 . 1 96 96 GLY N N 15 104.751 . . . . . . . . 74 G N . 50561 1 143 . 1 . 1 97 97 HIS H H 1 7.644 . . . . . . . . 75 H H . 50561 1 144 . 1 . 1 97 97 HIS N N 15 118.421 . . . . . . . . 75 H N . 50561 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 50561 _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' . . . 50561 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 . . 50561 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 8.619 . . . . . . . . 3 I H . 50561 2 2 . 1 . 1 25 25 ILE N N 15 121.175 . . . . . . . . 3 I N . 50561 2 3 . 1 . 1 26 26 GLU H H 1 8.589 . . . . . . . . 4 E H . 50561 2 4 . 1 . 1 26 26 GLU N N 15 118.324 . . . . . . . . 4 E N . 50561 2 5 . 1 . 1 27 27 GLU H H 1 7.833 . . . . . . . . 5 E H . 50561 2 6 . 1 . 1 27 27 GLU N N 15 117.096 . . . . . . . . 5 E N . 50561 2 7 . 1 . 1 28 28 ARG H H 1 8.342 . . . . . . . . 6 R H . 50561 2 8 . 1 . 1 28 28 ARG N N 15 119.712 . . . . . . . . 6 R N . 50561 2 9 . 1 . 1 29 29 VAL H H 1 8.897 . . . . . . . . 7 V H . 50561 2 10 . 1 . 1 29 29 VAL N N 15 118.878 . . . . . . . . 7 V N . 50561 2 11 . 1 . 1 30 30 LYS H H 1 8.211 . . . . . . . . 8 K H . 50561 2 12 . 1 . 1 30 30 LYS N N 15 116.817 . . . . . . . . 8 K N . 50561 2 13 . 1 . 1 31 31 LYS H H 1 8.24 . . . . . . . . 9 K H . 50561 2 14 . 1 . 1 31 31 LYS N N 15 120.236 . . . . . . . . 9 K N . 50561 2 15 . 1 . 1 32 32 ILE H H 1 7.628 . . . . . . . . 10 I H . 50561 2 16 . 1 . 1 32 32 ILE N N 15 118.686 . . . . . . . . 10 I N . 50561 2 17 . 1 . 1 33 33 ILE H H 1 8.246 . . . . . . . . 11 I H . 50561 2 18 . 1 . 1 33 33 ILE N N 15 118.641 . . . . . . . . 11 I N . 50561 2 19 . 1 . 1 34 34 GLY H H 1 8.436 . . . . . . . . 12 G H . 50561 2 20 . 1 . 1 34 34 GLY N N 15 104.986 . . . . . . . . 12 G N . 50561 2 21 . 1 . 1 35 35 GLU H H 1 8.18 . . . . . . . . 13 E H . 50561 2 22 . 1 . 1 35 35 GLU N N 15 119.898 . . . . . . . . 13 E N . 50561 2 23 . 1 . 1 36 36 GLN H H 1 8.378 . . . . . . . . 14 Q H . 50561 2 24 . 1 . 1 36 36 GLN N N 15 117.128 . . . . . . . . 14 Q N . 50561 2 25 . 1 . 1 37 37 LEU H H 1 8.005 . . . . . . . . 15 L H . 50561 2 26 . 1 . 1 37 37 LEU N N 15 112.845 . . . . . . . . 15 L N . 50561 2 27 . 1 . 1 38 38 GLY H H 1 7.788 . . . . . . . . 16 G H . 50561 2 28 . 1 . 1 38 38 GLY N N 15 109.587 . . . . . . . . 16 G N . 50561 2 29 . 1 . 1 39 39 VAL H H 1 7.848 . . . . . . . . 17 V H . 50561 2 30 . 1 . 1 39 39 VAL N N 15 114.172 . . . . . . . . 17 V N . 50561 2 31 . 1 . 1 40 40 LYS H H 1 8.523 . . . . . . . . 18 K H . 50561 2 32 . 1 . 1 40 40 LYS N N 15 122.651 . . . . . . . . 18 K N . 50561 2 33 . 1 . 1 41 41 GLN H H 1 8.759 . . . . . . . . 19 Q H . 50561 2 34 . 1 . 1 41 41 GLN N N 15 122.372 . . . . . . . . 19 Q N . 50561 2 35 . 1 . 1 42 42 GLU H H 1 9.373 . . . . . . . . 20 E H . 50561 2 36 . 1 . 1 42 42 GLU N N 15 116.248 . . . . . . . . 20 E N . 50561 2 37 . 1 . 1 43 43 GLU H H 1 7.851 . . . . . . . . 21 E H . 50561 2 38 . 1 . 1 43 43 GLU N N 15 116.661 . . . . . . . . 21 E N . 50561 2 39 . 1 . 1 44 44 VAL H H 1 7.516 . . . . . . . . 22 V H . 50561 2 40 . 1 . 1 44 44 VAL N N 15 122.089 . . . . . . . . 22 V N . 50561 2 41 . 1 . 1 45 45 THR H H 1 7.33 . . . . . . . . 23 T H . 50561 2 42 . 1 . 1 45 45 THR N N 15 115.295 . . . . . . . . 23 T N . 50561 2 43 . 1 . 1 46 46 ASN H H 1 8.57 . . . . . . . . 24 N H . 50561 2 44 . 1 . 1 46 46 ASN N N 15 118.355 . . . . . . . . 24 N N . 50561 2 45 . 1 . 1 47 47 ASN H H 1 8.076 . . . . . . . . 25 N H . 50561 2 46 . 1 . 1 47 47 ASN N N 15 112.027 . . . . . . . . 25 N N . 50561 2 47 . 1 . 1 48 48 ALA H H 1 7.306 . . . . . . . . 26 A H . 50561 2 48 . 1 . 1 48 48 ALA N N 15 122.542 . . . . . . . . 26 A N . 50561 2 49 . 1 . 1 49 49 SER H H 1 9.947 . . . . . . . . 27 S H . 50561 2 50 . 1 . 1 49 49 SER N N 15 116.826 . . . . . . . . 27 S N . 50561 2 51 . 1 . 1 50 50 PHE H H 1 7.571 . . . . . . . . 28 F H . 50561 2 52 . 1 . 1 50 50 PHE N N 15 125.191 . . . . . . . . 28 F N . 50561 2 53 . 1 . 1 51 51 VAL H H 1 8.754 . . . . . . . . 29 V H . 50561 2 54 . 1 . 1 51 51 VAL N N 15 116.631 . . . . . . . . 29 V N . 50561 2 55 . 1 . 1 52 52 GLU H H 1 8.293 . . . . . . . . 30 E H . 50561 2 56 . 1 . 1 52 52 GLU N N 15 116.417 . . . . . . . . 30 E N . 50561 2 57 . 1 . 1 53 53 ASP H H 1 7.787 . . . . . . . . 31 D H . 50561 2 58 . 1 . 1 53 53 ASP N N 15 113.479 . . . . . . . . 31 D N . 50561 2 59 . 1 . 1 54 54 LEU H H 1 7.333 . . . . . . . . 32 L H . 50561 2 60 . 1 . 1 54 54 LEU N N 15 115.326 . . . . . . . . 32 L N . 50561 2 61 . 1 . 1 55 55 GLY H H 1 7.259 . . . . . . . . 33 G H . 50561 2 62 . 1 . 1 55 55 GLY N N 15 106.256 . . . . . . . . 33 G N . 50561 2 63 . 1 . 1 56 56 ALA H H 1 8.467 . . . . . . . . 34 A H . 50561 2 64 . 1 . 1 56 56 ALA N N 15 122.468 . . . . . . . . 34 A N . 50561 2 65 . 1 . 1 57 57 ASP H H 1 9.279 . . . . . . . . 35 D H . 50561 2 66 . 1 . 1 57 57 ASP N N 15 122.317 . . . . . . . . 35 D N . 50561 2 67 . 1 . 1 58 58 SER H H 1 8.664 . . . . . . . . 36 S H . 50561 2 68 . 1 . 1 58 58 SER N N 15 112.338 . . . . . . . . 36 S N . 50561 2 69 . 1 . 1 59 59 LEU H H 1 8.056 . . . . . . . . 37 L H . 50561 2 70 . 1 . 1 59 59 LEU N N 15 123.436 . . . . . . . . 37 L N . 50561 2 71 . 1 . 1 60 60 ASP H H 1 8.342 . . . . . . . . 38 D H . 50561 2 72 . 1 . 1 60 60 ASP N N 15 119.712 . . . . . . . . 38 D N . 50561 2 73 . 1 . 1 61 61 THR H H 1 8.13 . . . . . . . . 39 T H . 50561 2 74 . 1 . 1 61 61 THR N N 15 111.273 . . . . . . . . 39 T N . 50561 2 75 . 1 . 1 62 62 VAL H H 1 7.2 . . . . . . . . 40 V H . 50561 2 76 . 1 . 1 62 62 VAL N N 15 120.741 . . . . . . . . 40 V N . 50561 2 77 . 1 . 1 63 63 GLU H H 1 7.838 . . . . . . . . 41 E H . 50561 2 78 . 1 . 1 63 63 GLU N N 15 118.985 . . . . . . . . 41 E N . 50561 2 79 . 1 . 1 64 64 LEU H H 1 8.434 . . . . . . . . 42 L H . 50561 2 80 . 1 . 1 64 64 LEU N N 15 121.007 . . . . . . . . 42 L N . 50561 2 81 . 1 . 1 65 65 VAL H H 1 7.944 . . . . . . . . 43 V H . 50561 2 82 . 1 . 1 65 65 VAL N N 15 119.314 . . . . . . . . 43 V N . 50561 2 83 . 1 . 1 66 66 MET H H 1 7.851 . . . . . . . . 44 M H . 50561 2 84 . 1 . 1 66 66 MET N N 15 116.661 . . . . . . . . 44 M N . 50561 2 85 . 1 . 1 67 67 ALA H H 1 8.177 . . . . . . . . 45 A H . 50561 2 86 . 1 . 1 67 67 ALA N N 15 120.359 . . . . . . . . 45 A N . 50561 2 87 . 1 . 1 68 68 LEU H H 1 8.362 . . . . . . . . 46 L H . 50561 2 88 . 1 . 1 68 68 LEU N N 15 119.865 . . . . . . . . 46 L N . 50561 2 89 . 1 . 1 69 69 GLU H H 1 8.558 . . . . . . . . 47 E H . 50561 2 90 . 1 . 1 69 69 GLU N N 15 119.263 . . . . . . . . 47 E N . 50561 2 91 . 1 . 1 70 70 GLU H H 1 7.833 . . . . . . . . 48 E H . 50561 2 92 . 1 . 1 70 70 GLU N N 15 117.096 . . . . . . . . 48 E N . 50561 2 93 . 1 . 1 71 71 GLU H H 1 7.944 . . . . . . . . 49 E H . 50561 2 94 . 1 . 1 71 71 GLU N N 15 119.314 . . . . . . . . 49 E N . 50561 2 95 . 1 . 1 72 72 PHE H H 1 7.764 . . . . . . . . 50 F H . 50561 2 96 . 1 . 1 72 72 PHE N N 15 111.404 . . . . . . . . 50 F N . 50561 2 97 . 1 . 1 73 73 ASP H H 1 7.838 . . . . . . . . 51 D H . 50561 2 98 . 1 . 1 73 73 ASP N N 15 121.962 . . . . . . . . 51 D N . 50561 2 99 . 1 . 1 74 74 THR H H 1 8.07 . . . . . . . . 52 T H . 50561 2 100 . 1 . 1 74 74 THR N N 15 112.09 . . . . . . . . 52 T N . 50561 2 101 . 1 . 1 75 75 GLU H H 1 8.076 . . . . . . . . 53 E H . 50561 2 102 . 1 . 1 75 75 GLU N N 15 122.404 . . . . . . . . 53 E N . 50561 2 103 . 1 . 1 76 76 ILE H H 1 10.293 . . . . . . . . 54 I H . 50561 2 104 . 1 . 1 76 76 ILE N N 15 128.625 . . . . . . . . 54 I N . 50561 2 105 . 1 . 1 78 78 ASP H H 1 8.884 . . . . . . . . 56 D H . 50561 2 106 . 1 . 1 78 78 ASP N N 15 124.652 . . . . . . . . 56 D N . 50561 2 107 . 1 . 1 79 79 GLU H H 1 9.292 . . . . . . . . 57 E H . 50561 2 108 . 1 . 1 79 79 GLU N N 15 116.148 . . . . . . . . 57 E N . 50561 2 109 . 1 . 1 80 80 GLU H H 1 7.208 . . . . . . . . 58 E H . 50561 2 110 . 1 . 1 80 80 GLU N N 15 115.657 . . . . . . . . 58 E N . 50561 2 111 . 1 . 1 81 81 ALA H H 1 8.251 . . . . . . . . 59 A H . 50561 2 112 . 1 . 1 81 81 ALA N N 15 123.659 . . . . . . . . 59 A N . 50561 2 113 . 1 . 1 82 82 GLU H H 1 7.545 . . . . . . . . 60 E H . 50561 2 114 . 1 . 1 82 82 GLU N N 15 112.428 . . . . . . . . 60 E N . 50561 2 115 . 1 . 1 83 83 LYS H H 1 7.048 . . . . . . . . 61 K H . 50561 2 116 . 1 . 1 83 83 LYS N N 15 113.91 . . . . . . . . 61 K N . 50561 2 117 . 1 . 1 84 84 ILE H H 1 7.59 . . . . . . . . 62 I H . 50561 2 118 . 1 . 1 84 84 ILE N N 15 122.109 . . . . . . . . 62 I N . 50561 2 119 . 1 . 1 85 85 THR H H 1 8.07 . . . . . . . . 63 T H . 50561 2 120 . 1 . 1 85 85 THR N N 15 112.09 . . . . . . . . 63 T N . 50561 2 121 . 1 . 1 86 86 THR H H 1 7.162 . . . . . . . . 64 T H . 50561 2 122 . 1 . 1 86 86 THR N N 15 110.368 . . . . . . . . 64 T N . 50561 2 123 . 1 . 1 87 87 VAL H H 1 7.998 . . . . . . . . 65 V H . 50561 2 124 . 1 . 1 87 87 VAL N N 15 120.918 . . . . . . . . 65 V N . 50561 2 125 . 1 . 1 88 88 GLN H H 1 8.549 . . . . . . . . 66 Q H . 50561 2 126 . 1 . 1 88 88 GLN N N 15 117.514 . . . . . . . . 66 Q N . 50561 2 127 . 1 . 1 89 89 ALA H H 1 7.853 . . . . . . . . 67 A H . 50561 2 128 . 1 . 1 89 89 ALA N N 15 118.992 . . . . . . . . 67 A N . 50561 2 129 . 1 . 1 90 90 ALA H H 1 7.947 . . . . . . . . 68 A H . 50561 2 130 . 1 . 1 90 90 ALA N N 15 122.858 . . . . . . . . 68 A N . 50561 2 131 . 1 . 1 91 91 ILE H H 1 8.056 . . . . . . . . 69 I H . 50561 2 132 . 1 . 1 91 91 ILE N N 15 118.674 . . . . . . . . 69 I N . 50561 2 133 . 1 . 1 92 92 ASP H H 1 9.131 . . . . . . . . 70 D H . 50561 2 134 . 1 . 1 92 92 ASP N N 15 118.64 . . . . . . . . 70 D N . 50561 2 135 . 1 . 1 93 93 TYR H H 1 8.125 . . . . . . . . 71 Y H . 50561 2 136 . 1 . 1 93 93 TYR N N 15 121.125 . . . . . . . . 71 Y N . 50561 2 137 . 1 . 1 94 94 ILE H H 1 8.18 . . . . . . . . 72 I H . 50561 2 138 . 1 . 1 94 94 ILE N N 15 119.898 . . . . . . . . 72 I N . 50561 2 139 . 1 . 1 95 95 ASN H H 1 8.809 . . . . . . . . 73 N H . 50561 2 140 . 1 . 1 95 95 ASN N N 15 117.853 . . . . . . . . 73 N N . 50561 2 141 . 1 . 1 96 96 GLY H H 1 7.811 . . . . . . . . 74 G H . 50561 2 142 . 1 . 1 96 96 GLY N N 15 104.97 . . . . . . . . 74 G N . 50561 2 143 . 1 . 1 97 97 HIS H H 1 7.628 . . . . . . . . 75 H H . 50561 2 144 . 1 . 1 97 97 HIS N N 15 118.686 . . . . . . . . 75 H N . 50561 2 stop_ save_