data_bmse000006 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000006 _Entry.Title ATP _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name ATP 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.Entry_ID 1 Francisca Jofre F. ? ? bmse000006 2 Mark Anderson M. E. ? bmse000006 3 John Markley J. L. ? bmse000006 4 Melanie Ulrich M. E. ? bmse000006 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000006 "1H chemical shifts" 8 bmse000006 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000006 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000006 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000006 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000006 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000006 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000006 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000006 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000006 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000006 10 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000006 11 2010-11-15 2010-11-15 update BMRB "Reset sweep widths to those found in parameter files" bmse000006 12 2010-11-15 2010-11-15 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000006 13 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000006 14 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000006 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000006 16 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000006 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000006 18 2011-05-18 2011-05-18 update BMRB "Removed previous peak lists" bmse000006 19 2011-05-18 2011-05-18 update BMRB "Replaced spectral data with new data and images" bmse000006 20 2011-05-20 2011-05-20 update BMRB "Removed previous peak lists" bmse000006 21 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000006 22 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000006 23 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000006 24 2011-09-14 2011-09-14 update BMRB "Removed previous peak lists" bmse000006 25 2011-09-14 2011-09-14 update BMRB "Replaced spectral data with new data and images" bmse000006 26 2011-12-07 2011-12-07 update Author "removed previous spectral peaks" bmse000006 27 2011-12-07 2011-12-07 update Author "Assignments by na ?" bmse000006 28 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000006 29 2012-03-28 2012-03-28 update BMRB "removed existing assignments, existing spectral peaks" bmse000006 30 2012-03-28 2012-03-28 update BMRB "Updating or adding transitions and assignments - again" bmse000006 31 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000006 32 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164860 to database loop" bmse000006 33 2012-09-17 2012-09-17 update BMRB "Fixed bad reference concentrations" bmse000006 34 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000006 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000006 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000006 1 2 T. Barrett T. ? ? bmse000006 1 3 D. Benson D. A. ? bmse000006 1 4 S. Bryant S. H. ? bmse000006 1 5 K. Canese K. ? ? bmse000006 1 6 V. Chetvenin V. ? ? bmse000006 1 7 D. Church D. M. ? bmse000006 1 8 M. DiCuccio M. ? ? bmse000006 1 9 R. Edgar R. ? ? bmse000006 1 10 S. Federhen S. ? ? bmse000006 1 11 L. Geer L. Y. ? bmse000006 1 12 W. Helmberg W. ? ? bmse000006 1 13 Y. Kapustin Y. ? ? bmse000006 1 14 D. Kenton D. L. ? bmse000006 1 15 O. Khovayko O. ? ? bmse000006 1 16 D. Lipman D. J. ? bmse000006 1 17 T. Madden T. L. ? bmse000006 1 18 D. Maglott D. R. ? bmse000006 1 19 J. Ostell J. ? ? bmse000006 1 20 K. Pruitt K. D. ? bmse000006 1 21 G. Schuler G. D. ? bmse000006 1 22 L. Schriml L. M. ? bmse000006 1 23 E. Sequeira E. ? ? bmse000006 1 24 S. Sherry S. T. ? bmse000006 1 25 K. Sirotkin K. ? ? bmse000006 1 26 A. Souvorov A. ? ? bmse000006 1 27 G. Starchenko G. ? ? bmse000006 1 28 T. Suzek T. O. ? bmse000006 1 29 R. Tatusov R. ? ? bmse000006 1 30 T. Tatusova T. A. ? bmse000006 1 31 L. Bagner L. ? ? bmse000006 1 32 E. Yaschenko E. ? ? bmse000006 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000006 _Assembly.ID 1 _Assembly.Name ATP _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _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 ATP 1 $ATP yes native no no . . . bmse000006 1 stop_ save_ save_ATP _Entity.Sf_category entity _Entity.Sf_framecode ATP _Entity.Entry_ID bmse000006 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name ATP _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000006 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000006 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ATP . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000006 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000006 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ATP . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000006 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000006 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ATP _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _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.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.1810230000 _Chem_comp.Formula_mono_iso_wt_nat 506.995745157 _Chem_comp.Formula_mono_iso_wt_13C 517.029293535 _Chem_comp.Formula_mono_iso_wt_15N 511.980919623 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.0144680009 _Chem_comp.Image_file_name standards/ATP/lit/3304.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/ATP/lit/3304.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Ado-5'-P-P-P" synonym bmse000006 1 Adynol synonym bmse000006 1 "Adenosine 5'-(tetrahydrogen triphosphate)" synonym bmse000006 1 Adetol synonym bmse000006 1 Atipi synonym bmse000006 1 "Triphosphoric acid adenosine ester" synonym bmse000006 1 Myotriphos synonym bmse000006 1 Glucobasin synonym bmse000006 1 "Adenylpyrophosphoric acid" synonym bmse000006 1 "ATP (nucleotide)" synonym bmse000006 1 Triadenyl synonym bmse000006 1 Ara-ATP synonym bmse000006 1 Striadyne synonym bmse000006 1 "5'-Atp" synonym bmse000006 1 Triphosphaden synonym bmse000006 1 ATP synonym bmse000006 1 "Adenosine, 5'-(tetrahydrogen triphosphate)" synonym bmse000006 1 Adenosintriphosphorsaeure synonym bmse000006 1 "Adenosine 5'-triphosphoric acid" synonym bmse000006 1 Atriphos synonym bmse000006 1 "Adenosine triphosphate" synonym bmse000006 1 Adephos synonym bmse000006 1 "9-beta-D-Arabinofuranosyladenine 5'-triphosphate" synonym bmse000006 1 Triphosaden synonym bmse000006 1 "Adenosine 5'-triphosphate" synonym bmse000006 1 "ADENOSINE-5'-PHOSPHATE" synonym bmse000006 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000006 1 ; [[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000006 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O bmse000006 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O bmse000006 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.0000 -1.0551 bmse000006 1 C2 C ? ? ? ? 5.2619 -1.5551 bmse000006 1 C3 C ? ? ? ? 6.7523 2.0939 bmse000006 1 C4 C ? ? ? ? 3.7321 -2.0551 bmse000006 1 C5 C ? ? ? ? 2.8660 -2.5551 bmse000006 1 C6 C ? ? ? ? 3.7321 -1.0551 bmse000006 1 C7 C ? ? ? ? 5.9423 1.5075 bmse000006 1 C8 C ? ? ? ? 4.9917 1.8182 bmse000006 1 C9 C ? ? ? ? 4.4025 1.0102 bmse000006 1 C10 C ? ? ? ? 4.9889 0.2002 bmse000006 1 N11 N ? ? ? ? 2.8660 -3.5551 bmse000006 1 N12 N ? ? ? ? 2.0000 -2.0551 bmse000006 1 N13 N ? ? ? ? 2.8660 -0.5551 bmse000006 1 N14 N ? ? ? ? 4.6783 -2.3598 bmse000006 1 N15 N ? ? ? ? 4.6783 -0.7504 bmse000006 1 O16 O ? ? ? ? 4.6844 2.7698 bmse000006 1 O17 O ? ? ? ? 3.4025 1.0119 bmse000006 1 O18 O ? ? ? ? 12.7309 3.2145 bmse000006 1 O19 O ? ? ? ? 12.5073 1.8181 bmse000006 1 O20 O ? ? ? ? 9.0615 1.4619 bmse000006 1 O21 O ? ? ? ? 10.6063 3.3629 bmse000006 1 O22 O ? ? ? ? 11.3345 3.4381 bmse000006 1 O23 O ? ? ? ? 7.8888 3.0820 bmse000006 1 O24 O ? ? ? ? 9.7897 1.5372 bmse000006 1 O25 O ? ? ? ? 5.9405 0.5075 bmse000006 1 O26 O ? ? ? ? 7.6651 1.6856 bmse000006 1 O27 O ? ? ? ? 11.1109 2.0417 bmse000006 1 O28 O ? ? ? ? 9.2852 2.8584 bmse000006 1 P29 P ? ? ? ? 11.9209 2.6281 bmse000006 1 P30 P ? ? ? ? 8.4752 2.2720 bmse000006 1 P31 P ? ? ? ? 10.1980 2.4500 bmse000006 1 H32 H ? ? ? ? 1.4631 -0.7451 bmse000006 1 H33 H ? ? ? ? 5.8819 -1.5551 bmse000006 1 H34 H ? ? ? ? 7.0999 2.6073 bmse000006 1 H35 H ? ? ? ? 6.3070 2.5254 bmse000006 1 H36 H ? ? ? ? 6.4942 1.2251 bmse000006 1 H37 H ? ? ? ? 5.4309 2.2558 bmse000006 1 H38 H ? ? ? ? 4.1220 1.5631 bmse000006 1 H39 H ? ? ? ? 5.4266 -0.2390 bmse000006 1 H40 H ? ? ? ? 2.3291 -3.8651 bmse000006 1 H41 H ? ? ? ? 3.4030 -3.8651 bmse000006 1 H42 H ? ? ? ? 5.1000 3.2298 bmse000006 1 H43 H ? ? ? ? 3.0935 1.5494 bmse000006 1 H44 H ? ? ? ? 13.2969 2.9613 bmse000006 1 H45 H ? ? ? ? 12.2541 1.2521 bmse000006 1 H46 H ? ? ? ? 8.8084 0.8960 bmse000006 1 H47 H ? ? ? ? 10.2428 3.8651 bmse000006 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000006 1 C2 C2 BMRB bmse000006 1 C3 C3 BMRB bmse000006 1 C4 C4 BMRB bmse000006 1 C5 C5 BMRB bmse000006 1 C6 C6 BMRB bmse000006 1 C7 C7 BMRB bmse000006 1 C8 C8 BMRB bmse000006 1 C9 C9 BMRB bmse000006 1 C10 C10 BMRB bmse000006 1 N11 N11 BMRB bmse000006 1 N12 N12 BMRB bmse000006 1 N13 N13 BMRB bmse000006 1 N14 N14 BMRB bmse000006 1 N15 N15 BMRB bmse000006 1 O16 O16 BMRB bmse000006 1 O17 O17 BMRB bmse000006 1 O18 O18 BMRB bmse000006 1 O19 O19 BMRB bmse000006 1 O20 O20 BMRB bmse000006 1 O21 O21 BMRB bmse000006 1 O22 O22 BMRB bmse000006 1 O23 O23 BMRB bmse000006 1 O24 O24 BMRB bmse000006 1 O25 O25 BMRB bmse000006 1 O26 O26 BMRB bmse000006 1 O27 O27 BMRB bmse000006 1 O28 O28 BMRB bmse000006 1 P29 P29 BMRB bmse000006 1 P30 P30 BMRB bmse000006 1 P31 P31 BMRB bmse000006 1 H32 H32 BMRB bmse000006 1 H33 H33 BMRB bmse000006 1 H34 H34 BMRB bmse000006 1 H35 H35 BMRB bmse000006 1 H36 H36 BMRB bmse000006 1 H37 H37 BMRB bmse000006 1 H38 H38 BMRB bmse000006 1 H39 H39 BMRB bmse000006 1 H40 H40 BMRB bmse000006 1 H41 H41 BMRB bmse000006 1 H42 H42 BMRB bmse000006 1 H43 H43 BMRB bmse000006 1 H44 H44 BMRB bmse000006 1 H45 H45 BMRB bmse000006 1 H46 H46 BMRB bmse000006 1 H47 H47 BMRB bmse000006 1 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 N12 ? bmse000006 1 2 covalent SING C1 N13 ? bmse000006 1 3 covalent SING C1 H32 ? bmse000006 1 4 covalent DOUB C2 N14 ? bmse000006 1 5 covalent SING C2 N15 ? bmse000006 1 6 covalent SING C2 H33 ? bmse000006 1 7 covalent SING C7 C3 ? bmse000006 1 8 covalent SING C3 O26 ? bmse000006 1 9 covalent SING C3 H34 ? bmse000006 1 10 covalent SING C3 H35 ? bmse000006 1 11 covalent DOUB C4 C5 ? bmse000006 1 12 covalent SING C4 C6 ? bmse000006 1 13 covalent SING C4 N14 ? bmse000006 1 14 covalent SING C5 N11 ? bmse000006 1 15 covalent SING C5 N12 ? bmse000006 1 16 covalent DOUB C6 N13 ? bmse000006 1 17 covalent SING C6 N15 ? bmse000006 1 18 covalent SING C7 C8 ? bmse000006 1 19 covalent SING C7 O25 ? bmse000006 1 20 covalent SING C7 H36 ? bmse000006 1 21 covalent SING C8 C9 ? bmse000006 1 22 covalent SING C8 O16 ? bmse000006 1 23 covalent SING C8 H37 ? bmse000006 1 24 covalent SING C9 C10 ? bmse000006 1 25 covalent SING C9 O17 ? bmse000006 1 26 covalent SING C9 H38 ? bmse000006 1 27 covalent SING C10 N15 ? bmse000006 1 28 covalent SING C10 O25 ? bmse000006 1 29 covalent SING C10 H39 ? bmse000006 1 30 covalent SING N11 H40 ? bmse000006 1 31 covalent SING N11 H41 ? bmse000006 1 32 covalent SING O16 H42 ? bmse000006 1 33 covalent SING O17 H43 ? bmse000006 1 34 covalent SING O18 P29 ? bmse000006 1 35 covalent SING O18 H44 ? bmse000006 1 36 covalent SING O19 P29 ? bmse000006 1 37 covalent SING O19 H45 ? bmse000006 1 38 covalent SING O20 P30 ? bmse000006 1 39 covalent SING O20 H46 ? bmse000006 1 40 covalent SING O21 P31 ? bmse000006 1 41 covalent SING O21 H47 ? bmse000006 1 42 covalent DOUB O22 P29 ? bmse000006 1 43 covalent DOUB O23 P30 ? bmse000006 1 44 covalent DOUB O24 P31 ? bmse000006 1 45 covalent SING O26 P30 ? bmse000006 1 46 covalent SING O27 P29 ? bmse000006 1 47 covalent SING O27 P31 ? bmse000006 1 48 covalent SING O28 P30 ? bmse000006 1 49 covalent SING O28 P31 ? bmse000006 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164860 sid ? ATP ? "matching entry" ? bmse000006 1 no PubChem 148785 sid ? ATP ? "matching entry" ? bmse000006 1 no PubChem 5957 cid ? ATP ? "matching entry" ? bmse000006 1 no PubChem 3304 sid ? ATP ? "matching entry" ? bmse000006 1 no KEGG C00002 "compound ID" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 10168-83-9 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 16488-07-6 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 51569-41-6 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 56-65-5 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 71800-44-7 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no "CAS Registry" 84412-18-0 "registry number" ? ATP ? "matching entry" ? bmse000006 1 no CHEBI 15422 ? ? ATP ? "matching entry" ? bmse000006 1 no EINECS 200-283-2 ? ? ATP ? "matching entry" ? bmse000006 1 no PDB ATP "Chemical Component" ? ATP ? "matching entry" ? bmse000006 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000006 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000006 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 ATP "natural abundance" 1 $ATP ? Solute 100 ? ? mM ? sigma "Adenosine 5?-triphosphate magnesium salt" ? bmse000006 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000006 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000006 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000006 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000006 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000006 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 ATP "natural abundance" 1 $ATP ? Solute 0.5 ? ? mM ? sigma "Adenosine 5'-triphosphate magnesium salt" ? bmse000006 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000006 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000006 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000006 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000006 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000006 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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 ATP "natural abundance" 1 $ATP ? Solute 2.0 ? ? mM ? sigma "Adenosine 5'-triphosphate magnesium salt" ? bmse000006 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000006 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000006 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000006 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000006 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000006 _Sample_condition_list.ID 1 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 bmse000006 1 temperature 298 ? K bmse000006 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000006 _Sample_condition_list.ID 2 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 4.13 ? pH bmse000006 2 temperature 298 ? K bmse000006 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000006 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000006 1 Processing bmse000006 1 "Data analysis" bmse000006 1 "Peak picking" bmse000006 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000006 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000006 1 12 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 13 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 14 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 15 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 16 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 17 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 18 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 19 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 20 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 21 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 22 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000006 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/ATP/nmr/bmse000006/1H.5/* "Time-domain (raw spectral data)" ? bmse000006 1 1 standards/ATP/nmr/bmse000006/spectra_png/1H.5/00.png "Spectral image" ? bmse000006 1 1 standards/ATP/nmr/bmse000006/spectra_png/1H.5/01.png "Spectral image" ? bmse000006 1 1 standards/ATP/nmr/bmse000006/spectra_png/1H.5/02.png "Spectral image" ? bmse000006 1 2 standards/ATP/nmr/bmse000006/1H_2/* "Time-domain (raw spectral data)" ? bmse000006 1 2 standards/ATP/nmr/bmse000006/spectra_png/1H_2/00.png "Spectral image" ? bmse000006 1 2 standards/ATP/nmr/bmse000006/spectra_png/1H_2/01.png "Spectral image" ? bmse000006 1 2 standards/ATP/nmr/bmse000006/spectra_png/1H_2/02.png "Spectral image" ? bmse000006 1 3 standards/ATP/nmr/bmse000006/1H/* "Time-domain (raw spectral data)" ? bmse000006 1 3 standards/ATP/nmr/bmse000006/spectra_png/1H/00.png "Spectral image" ? bmse000006 1 3 standards/ATP/nmr/bmse000006/spectra_png/1H/01.png "Spectral image" ? bmse000006 1 3 standards/ATP/nmr/bmse000006/spectra_png/1H/02.png "Spectral image" ? bmse000006 1 4 standards/ATP/nmr/bmse000006/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000006 1 4 standards/ATP/nmr/bmse000006/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000006 1 4 standards/ATP/nmr/bmse000006/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000006 1 5 standards/ATP/nmr/bmse000006/13C/* "Time-domain (raw spectral data)" ? bmse000006 1 5 standards/ATP/nmr/bmse000006/spectra_png/13C/00.png "Spectral image" ? bmse000006 1 5 standards/ATP/nmr/bmse000006/spectra_png/13C/01.png "Spectral image" ? bmse000006 1 6 standards/ATP/nmr/bmse000006/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000006 1 6 standards/ATP/nmr/bmse000006/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000006 1 6 standards/ATP/nmr/bmse000006/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000006 1 7 standards/ATP/nmr/bmse000006/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000006 1 7 standards/ATP/nmr/bmse000006/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000006 1 7 standards/ATP/nmr/bmse000006/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000006 1 8 standards/ATP/nmr/bmse000006/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000006 1 8 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000006 1 8 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000006 1 9 standards/ATP/nmr/bmse000006/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000006 1 9 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000006 1 9 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000006 1 10 standards/ATP/nmr/bmse000006/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000006 1 10 standards/ATP/nmr/bmse000006/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000006 1 10 standards/ATP/nmr/bmse000006/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000006 1 11 standards/ATP/nmr/bmse000006/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000006 1 11 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000006 1 11 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000006 1 12 standards/ATP/nmr/bmse000006/1H.5_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 13 standards/ATP/nmr/bmse000006/1H_2_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 14 standards/ATP/nmr/bmse000006/1H_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 14 standards/ATP/nmr/bmse000006/spectra_png/1H_pH4.13/00.png "Spectral image" ? bmse000006 1 14 standards/ATP/nmr/bmse000006/spectra_png/1H_pH4.13/01.png "Spectral image" ? bmse000006 1 15 standards/ATP/nmr/bmse000006/HH_TOCSY_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 15 standards/ATP/nmr/bmse000006/spectra_png/HH_TOCSY_pH4.13/00.png "Spectral image" ? bmse000006 1 15 standards/ATP/nmr/bmse000006/spectra_png/HH_TOCSY_pH4.13/01.png "Spectral image" ? bmse000006 1 15 standards/ATP/nmr/bmse000006/spectra_png/HH_TOCSY_pH4.13/02.png "Spectral image" ? bmse000006 1 16 standards/ATP/nmr/bmse000006/13C_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 16 standards/ATP/nmr/bmse000006/spectra_png/13C_pH4.13/00.png "Spectral image" ? bmse000006 1 16 standards/ATP/nmr/bmse000006/spectra_png/13C_pH4.13/01.png "Spectral image" ? bmse000006 1 17 standards/ATP/nmr/bmse000006/DEPT_90_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 17 standards/ATP/nmr/bmse000006/spectra_png/DEPT_90_pH4.13/00.png "Spectral image" ? bmse000006 1 17 standards/ATP/nmr/bmse000006/spectra_png/DEPT_90_pH4.13/01.png "Spectral image" ? bmse000006 1 18 standards/ATP/nmr/bmse000006/DEPT_135_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 18 standards/ATP/nmr/bmse000006/spectra_png/DEPT_135_pH4.13/00.png "Spectral image" ? bmse000006 1 18 standards/ATP/nmr/bmse000006/spectra_png/DEPT_135_pH4.13/01.png "Spectral image" ? bmse000006 1 19 standards/ATP/nmr/bmse000006/1H_13C_HSQC_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 19 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC_pH4.13/00.png "Spectral image" ? bmse000006 1 19 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HSQC_pH4.13/01.png "Spectral image" ? bmse000006 1 20 standards/ATP/nmr/bmse000006/1H_13C_HMBC_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 20 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HMBC_pH4.13/00.png "Spectral image" ? bmse000006 1 20 standards/ATP/nmr/bmse000006/spectra_png/1H_13C_HMBC_pH4.13/01.png "Spectral image" ? bmse000006 1 21 standards/ATP/nmr/bmse000006/HH_COSY_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 21 standards/ATP/nmr/bmse000006/spectra_png/HH_COSY_pH4.13/00.png "Spectral image" ? bmse000006 1 21 standards/ATP/nmr/bmse000006/spectra_png/HH_COSY_pH4.13/01.png "Spectral image" ? bmse000006 1 21 standards/ATP/nmr/bmse000006/spectra_png/HH_COSY_pH4.13/02.png "Spectral image" ? bmse000006 1 22 standards/ATP/nmr/bmse000006/1H_13C_HSQC_SW_small_pH4.13/* "Time-domain (raw spectral data)" ? bmse000006 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000006 _Chem_shift_reference.ID 1 _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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000006 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000006 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000006 _Assigned_chem_shift_list.ID 1 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000006 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000006 1 3 "1D 1H" 1 $sample_1 bmse000006 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000006 1 5 "1D 13C" 1 $sample_1 bmse000006 1 6 "1D DEPT90" 1 $sample_1 bmse000006 1 7 "1D DEPT135" 1 $sample_1 bmse000006 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000006 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000006 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000006 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000006 1 12 "1D 1H, 0.5 mM" 1 $sample_1 bmse000006 1 13 "1D 1H, 2.0 mM" 1 $sample_1 bmse000006 1 14 "1D 1H" 1 $sample_1 bmse000006 1 15 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000006 1 16 "1D 13C" 1 $sample_1 bmse000006 1 17 "1D DEPT90" 1 $sample_1 bmse000006 1 18 "1D DEPT135" 1 $sample_1 bmse000006 1 19 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000006 1 20 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000006 1 21 "2D [1H,1H]-COSY" 1 $sample_1 bmse000006 1 22 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000006 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 1 $software_1 ? ? bmse000006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Occupancy _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 1 C1 C 13 155.370 ? ? 1 ? ? ? C1 ? bmse000006 1 2 1 1 1 C2 C 13 142.515 ? ? 1 ? ? ? C2 ? bmse000006 1 3 1 1 1 C3 C 13 67.854 ? ? 1 ? ? ? C3 ? bmse000006 1 4 1 1 1 C3 C 13 67.816 ? ? 1 ? ? ? C3 ? bmse000006 1 5 1 1 1 C4 C 13 121.080 ? ? 1 ? ? ? C4 ? bmse000006 1 6 1 1 1 C5 C 13 158.037 ? ? 1 ? ? ? C5 ? bmse000006 1 7 1 1 1 C6 C 13 151.537 ? ? 1 ? ? ? C6 ? bmse000006 1 8 1 1 1 C7 C 13 86.618 ? ? 1 ? ? ? C7 ? bmse000006 1 9 1 1 1 C7 C 13 86.551 ? ? 1 ? ? ? C7 ? bmse000006 1 10 1 1 1 C8 C 13 72.912 ? ? 1 ? ? ? C8 ? bmse000006 1 11 1 1 1 C9 C 13 77.042 ? ? 1 ? ? ? C9 ? bmse000006 1 12 1 1 1 C10 C 13 89.538 ? ? 1 ? ? ? C10 ? bmse000006 1 13 1 1 1 H32 H 1 8.122 ? ? 1 ? ? ? H32 ? bmse000006 1 14 1 1 1 H33 H 1 8.492 ? ? 1 ? ? ? H33 ? bmse000006 1 15 1 1 1 H34 H 1 4.290 ? ? 1 ? ? ? H34 ? bmse000006 1 16 1 1 1 H35 H 1 4.290 ? ? 1 ? ? ? H35 ? bmse000006 1 17 1 1 1 H36 H 1 4.426 ? ? 1 ? ? ? H36 ? bmse000006 1 18 1 1 1 H37 H 1 4.639 ? ? 1 ? ? ? H37 ? bmse000006 1 19 1 1 1 H38 H 1 4.795 ? ? 1 ? ? ? H38 ? bmse000006 1 20 1 1 1 H39 H 1 6.104 ? ? 1 ? ? ? H39 ? bmse000006 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000006 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000006 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000006 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000006 1 2 ? ? bmse000006 1 3 ? ? bmse000006 1 4 ? ? bmse000006 1 5 ? ? bmse000006 1 6 ? ? bmse000006 1 7 ? ? bmse000006 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 ? 0.5 integration bmse000006 1 2 ? 0.5 integration bmse000006 1 3 ? 0.5 integration bmse000006 1 4 ? 0.5 integration bmse000006 1 5 ? 0.5 integration bmse000006 1 6 ? 0.5 integration bmse000006 1 7 ? 0.5 integration bmse000006 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.492 ? ? ? s bmse000006 1 2 1 8.122 ? ? ? s bmse000006 1 3 1 6.104 ? ? ? d bmse000006 1 4 1 4.795 ? ? ? t bmse000006 1 5 1 4.639 ? ? ? t bmse000006 1 6 1 4.426 ? ? ? s bmse000006 1 7 1 4.290 ? ? ? m bmse000006 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.492 ? ? ? 1 1 1 1 H33 1 bmse000006 1 2 1 ? ? 8.122 ? ? ? 1 1 1 1 H32 1 bmse000006 1 3 1 ? ? 6.104 ? ? ? 1 1 1 1 H39 0.5 bmse000006 1 4 1 ? ? 4.795 ? ? ? 1 1 1 1 H38 1 bmse000006 1 5 1 ? ? 4.639 ? ? ? 1 1 1 1 H37 1 bmse000006 1 6 1 ? ? 4.426 ? ? ? 1 1 1 1 H36 1 bmse000006 1 7 1 ? ? 4.290 ? ? ? 1 1 1 1 H34 2 bmse000006 1 7 1 ? ? 4.290 ? ? ? 1 1 1 1 H35 2 bmse000006 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000006 1 2 ? ? bmse000006 1 3 ? ? bmse000006 1 4 ? ? bmse000006 1 5 ? ? bmse000006 1 6 ? ? bmse000006 1 7 ? ? bmse000006 1 8 ? ? bmse000006 1 9 ? ? bmse000006 1 10 ? ? bmse000006 1 11 ? ? bmse000006 1 12 ? ? bmse000006 1 13 ? ? bmse000006 1 14 ? ? bmse000006 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 45012412 ? Height bmse000006 1 2 62371772 ? Height bmse000006 1 3 58531016 ? Height bmse000006 1 4 59141696 ? Height bmse000006 1 5 11780255 ? Height bmse000006 1 6 21388966 ? Height bmse000006 1 7 13248125 ? Height bmse000006 1 8 23726178 ? Height bmse000006 1 9 36927560 ? Height bmse000006 1 10 23462630 ? Height bmse000006 1 11 43512476 ? Height bmse000006 1 12 13287164 ? Height bmse000006 1 13 27686298 ? Height bmse000006 1 14 24729016 ? Height bmse000006 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.543 ? bmse000006 1 2 1 8.327 ? bmse000006 1 3 1 6.093 ? bmse000006 1 4 1 6.083 ? bmse000006 1 5 1 4.698 ? bmse000006 1 6 1 4.688 ? bmse000006 1 7 1 4.679 ? bmse000006 1 8 1 4.562 ? bmse000006 1 9 1 4.554 ? bmse000006 1 10 1 4.547 ? bmse000006 1 11 1 4.426 ? bmse000006 1 12 1 4.361 ? bmse000006 1 13 1 4.340 ? bmse000006 1 14 1 4.308 ? bmse000006 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000006 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000006 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000006 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000006 2 2 ? ? bmse000006 2 3 ? ? bmse000006 2 4 ? ? bmse000006 2 5 ? ? bmse000006 2 6 ? ? bmse000006 2 7 ? ? bmse000006 2 8 ? ? bmse000006 2 9 ? ? bmse000006 2 10 ? ? bmse000006 2 11 ? ? bmse000006 2 12 ? ? bmse000006 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.037 ? ? ? ? bmse000006 2 2 1 155.370 ? ? ? ? bmse000006 2 3 1 151.537 ? ? ? ? bmse000006 2 4 1 142.515 ? ? ? ? bmse000006 2 5 1 121.080 ? ? ? ? bmse000006 2 6 1 89.538 ? ? ? ? bmse000006 2 7 1 86.618 ? ? ? ? bmse000006 2 8 1 86.551 ? ? ? ? bmse000006 2 9 1 77.042 ? ? ? ? bmse000006 2 10 1 72.912 ? ? ? ? bmse000006 2 11 1 67.854 ? ? ? ? bmse000006 2 12 1 67.816 ? ? ? ? bmse000006 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 158.037 ? ? ? 1 1 1 1 C5 ? bmse000006 2 2 1 ? ? 155.370 ? ? ? 1 1 1 1 C1 ? bmse000006 2 3 1 ? ? 151.537 ? ? ? 1 1 1 1 C6 ? bmse000006 2 4 1 ? ? 142.515 ? ? ? 1 1 1 1 C2 ? bmse000006 2 5 1 ? ? 121.080 ? ? ? 1 1 1 1 C4 ? bmse000006 2 6 1 ? ? 89.538 ? ? ? 1 1 1 1 C10 ? bmse000006 2 7 1 ? ? 86.618 ? ? ? 1 1 1 1 C7 ? bmse000006 2 8 1 ? ? 86.551 ? ? ? 1 1 1 1 C7 ? bmse000006 2 9 1 ? ? 77.042 ? ? ? 1 1 1 1 C9 ? bmse000006 2 10 1 ? ? 72.912 ? ? ? 1 1 1 1 C8 ? bmse000006 2 11 1 ? ? 67.854 ? ? ? 1 1 1 1 C3 ? bmse000006 2 12 1 ? ? 67.816 ? ? ? 1 1 1 1 C3 ? bmse000006 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000006 2 2 ? ? bmse000006 2 3 ? ? bmse000006 2 4 ? ? bmse000006 2 5 ? ? bmse000006 2 6 ? ? bmse000006 2 7 ? ? bmse000006 2 8 ? ? bmse000006 2 9 ? ? bmse000006 2 10 ? ? bmse000006 2 11 ? ? bmse000006 2 12 ? ? bmse000006 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 52993288 ? Height bmse000006 2 2 24699124 ? Height bmse000006 2 3 62200936 ? Height bmse000006 2 4 21967314 ? Height bmse000006 2 5 15704277 ? Height bmse000006 2 6 99368344 ? Height bmse000006 2 7 41360924 ? Height bmse000006 2 8 40437792 ? Height bmse000006 2 9 129982952 ? Height bmse000006 2 10 121264552 ? Height bmse000006 2 11 33952912 ? Height bmse000006 2 12 30597504 ? Height bmse000006 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 153.900 ? bmse000006 2 2 1 150.896 ? bmse000006 2 3 1 149.919 ? bmse000006 2 4 1 144.227 ? bmse000006 2 5 1 120.829 ? bmse000006 2 6 1 90.285 ? bmse000006 2 7 1 86.792 ? bmse000006 2 8 1 86.727 ? bmse000006 2 9 1 77.593 ? bmse000006 2 10 1 72.936 ? bmse000006 2 11 1 67.974 ? bmse000006 2 12 1 67.941 ? bmse000006 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000006 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000006 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000006 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000006 3 2 ? ? bmse000006 3 3 ? ? bmse000006 3 4 ? ? bmse000006 3 5 ? ? bmse000006 3 6 ? ? bmse000006 3 7 ? ? bmse000006 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.370 ? ? ? ? bmse000006 3 2 1 142.516 ? ? ? ? bmse000006 3 3 1 89.541 ? ? ? ? bmse000006 3 4 1 86.622 ? ? ? ? bmse000006 3 5 1 86.553 ? ? ? ? bmse000006 3 6 1 77.046 ? ? ? ? bmse000006 3 7 1 72.915 ? ? ? ? bmse000006 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.370 ? ? ? 1 1 1 1 C1 ? bmse000006 3 2 1 ? ? 142.516 ? ? ? 1 1 1 1 C2 ? bmse000006 3 3 1 ? ? 89.541 ? ? ? 1 1 1 1 C10 ? bmse000006 3 4 1 ? ? 86.622 ? ? ? 1 1 1 1 C7 ? bmse000006 3 5 1 ? ? 86.553 ? ? ? 1 1 1 1 C7 ? bmse000006 3 6 1 ? ? 77.046 ? ? ? 1 1 1 1 C9 ? bmse000006 3 7 1 ? ? 72.915 ? ? ? 1 1 1 1 C8 ? bmse000006 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000006 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000006 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000006 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000006 4 2 ? ? bmse000006 4 3 ? ? bmse000006 4 4 ? ? bmse000006 4 5 ? ? bmse000006 4 6 ? ? bmse000006 4 7 ? ? bmse000006 4 8 ? ? bmse000006 4 9 ? ? bmse000006 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.367 ? positive ? ? bmse000006 4 2 1 142.513 ? positive ? ? bmse000006 4 3 1 89.538 ? positive ? ? bmse000006 4 4 1 86.620 ? positive ? ? bmse000006 4 5 1 86.550 ? positive ? ? bmse000006 4 6 1 77.043 ? positive ? ? bmse000006 4 7 1 72.912 ? positive ? ? bmse000006 4 8 1 67.854 ? negative ? ? bmse000006 4 9 1 67.817 ? negative ? ? bmse000006 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.367 ? ? ? 1 1 1 1 C1 ? bmse000006 4 2 1 ? ? 142.513 ? ? ? 1 1 1 1 C2 ? bmse000006 4 3 1 ? ? 89.538 ? ? ? 1 1 1 1 C10 ? bmse000006 4 4 1 ? ? 86.620 ? ? ? 1 1 1 1 C7 ? bmse000006 4 5 1 ? ? 86.550 ? ? ? 1 1 1 1 C7 ? bmse000006 4 6 1 ? ? 77.043 ? ? ? 1 1 1 1 C9 ? bmse000006 4 7 1 ? ? 72.912 ? ? ? 1 1 1 1 C8 ? bmse000006 4 8 1 ? ? 67.854 ? ? ? 1 1 1 1 C3 ? bmse000006 4 9 1 ? ? 67.817 ? ? ? 1 1 1 1 C3 ? bmse000006 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000006 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000006 5 2 C 13 "Full C" ? 21368.2437063426 ? ? bmse000006 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000006 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000006 5 2 ? ? bmse000006 5 3 ? ? bmse000006 5 4 ? ? bmse000006 5 5 ? ? bmse000006 5 6 ? ? bmse000006 5 7 ? ? bmse000006 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.123 ? ? ? 1JCH bmse000006 5 1 2 155.399 ? ? ? 1JCH bmse000006 5 2 1 8.492 ? ? ? 1JCH bmse000006 5 2 2 142.504 ? ? ? 1JCH bmse000006 5 3 1 6.105 ? ? ? 1JCH bmse000006 5 3 2 89.562 ? ? ? 1JCH bmse000006 5 4 1 4.427 ? ? ? 1JCH bmse000006 5 4 2 86.572 ? ? ? 1JCH bmse000006 5 5 1 4.797 ? ? ? 1JCH bmse000006 5 5 2 76.996 ? ? ? 1JCH bmse000006 5 6 1 4.640 ? ? ? 1JCH bmse000006 5 6 2 72.893 ? ? ? 1JCH bmse000006 5 7 1 4.294 ? ? ? 1JCH bmse000006 5 7 2 67.844 ? ? ? 1JCH bmse000006 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.123 ? ? ? 1 1 1 1 H32 ? bmse000006 5 1 2 ? ? 155.399 ? ? ? 1 1 1 1 C1 ? bmse000006 5 2 1 ? ? 8.492 ? ? ? 1 1 1 1 H33 ? bmse000006 5 2 2 ? ? 142.504 ? ? ? 1 1 1 1 C2 ? bmse000006 5 3 1 ? ? 6.105 ? ? ? 1 1 1 1 H39 ? bmse000006 5 3 2 ? ? 89.562 ? ? ? 1 1 1 1 C10 ? bmse000006 5 4 1 ? ? 4.427 ? ? ? 1 1 1 1 H36 ? bmse000006 5 4 2 ? ? 86.572 ? ? ? 1 1 1 1 C7 ? bmse000006 5 5 1 ? ? 4.797 ? ? ? 1 1 1 1 H38 ? bmse000006 5 5 2 ? ? 76.996 ? ? ? 1 1 1 1 C9 ? bmse000006 5 6 1 ? ? 4.640 ? ? ? 1 1 1 1 H37 ? bmse000006 5 6 2 ? ? 72.893 ? ? ? 1 1 1 1 C8 ? bmse000006 5 7 1 ? ? 4.294 ? ? ? 1 1 1 1 H34 ? bmse000006 5 7 1 ? ? 4.294 ? ? ? 1 1 1 1 H35 ? bmse000006 5 7 2 ? ? 67.844 ? ? ? 1 1 1 1 C3 ? bmse000006 5 stop_ save_