data_bmse000005 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000005 _Entry.Title AMP _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 AMP 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. ? ? bmse000005 2 Mark Anderson M. E. ? bmse000005 3 John Markley J. L. ? bmse000005 4 Melanie Ulrich M. E. ? bmse000005 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 bmse000005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000005 "1H chemical shifts" 7 bmse000005 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" bmse000005 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000005 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000005 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000005 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000005 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000005 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000005 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000005 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000005 10 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000005 11 2010-11-15 2010-11-15 update BMRB "Reset sweep widths to those found in parameter files" bmse000005 12 2010-11-15 2010-11-15 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000005 13 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000005 14 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000005 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000005 16 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000005 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000005 18 2011-05-18 2011-05-18 update BMRB "Removed previous peak lists" bmse000005 19 2011-05-18 2011-05-18 update BMRB "Replaced spectral data with new data and images" bmse000005 20 2011-05-20 2011-05-20 update BMRB "Removed previous peak lists" bmse000005 21 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000005 22 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000005 23 2011-09-14 2011-09-14 update BMRB "Removed previous peak lists" bmse000005 24 2011-09-14 2011-09-14 update BMRB "Replaced spectral data with new data and images" bmse000005 25 2011-12-07 2011-12-07 update Author "removed previous spectral peaks" bmse000005 26 2011-12-07 2011-12-07 update Author "Assignments by na ?" bmse000005 27 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000005 28 2012-07-17 2012-07-17 update BMRB "removed existing assignments, existing spectral peaks" bmse000005 29 2012-07-17 2012-07-17 update BMRB "Updating transitions; fixed peak description" bmse000005 30 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000005 31 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164859 to database loop" bmse000005 32 2012-09-17 2012-09-17 update BMRB "Fixed bad reference concentrations" bmse000005 33 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000005 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000005 _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. ? bmse000005 1 2 T. Barrett T. ? ? bmse000005 1 3 D. Benson D. A. ? bmse000005 1 4 S. Bryant S. H. ? bmse000005 1 5 K. Canese K. ? ? bmse000005 1 6 V. Chetvenin V. ? ? bmse000005 1 7 D. Church D. M. ? bmse000005 1 8 M. DiCuccio M. ? ? bmse000005 1 9 R. Edgar R. ? ? bmse000005 1 10 S. Federhen S. ? ? bmse000005 1 11 L. Geer L. Y. ? bmse000005 1 12 W. Helmberg W. ? ? bmse000005 1 13 Y. Kapustin Y. ? ? bmse000005 1 14 D. Kenton D. L. ? bmse000005 1 15 O. Khovayko O. ? ? bmse000005 1 16 D. Lipman D. J. ? bmse000005 1 17 T. Madden T. L. ? bmse000005 1 18 D. Maglott D. R. ? bmse000005 1 19 J. Ostell J. ? ? bmse000005 1 20 K. Pruitt K. D. ? bmse000005 1 21 G. Schuler G. D. ? bmse000005 1 22 L. Schriml L. M. ? bmse000005 1 23 E. Sequeira E. ? ? bmse000005 1 24 S. Sherry S. T. ? bmse000005 1 25 K. Sirotkin K. ? ? bmse000005 1 26 A. Souvorov A. ? ? bmse000005 1 27 G. Starchenko G. ? ? bmse000005 1 28 T. Suzek T. O. ? bmse000005 1 29 R. Tatusov R. ? ? bmse000005 1 30 T. Tatusova T. A. ? bmse000005 1 31 L. Bagner L. ? ? bmse000005 1 32 E. Yaschenko E. ? ? bmse000005 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000005 _Assembly.ID 1 _Assembly.Name AMP _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 AMP 1 $AMP yes native no no . . . bmse000005 1 stop_ save_ save_AMP _Entity.Sf_category entity _Entity.Sf_framecode AMP _Entity.Entry_ID bmse000005 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name AMP _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 bmse000005 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 bmse000005 _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 $AMP . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000005 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 bmse000005 _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 $AMP . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000005 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000005 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name AMP _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(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 H14 N5 O7 P' _Chem_comp.Formula_weight 347.2212210000 _Chem_comp.Formula_mono_iso_wt_nat 347.06308434 _Chem_comp.Formula_mono_iso_wt_13C 357.096632718 _Chem_comp.Formula_mono_iso_wt_15N 352.048258806 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841 _Chem_comp.Image_file_name standards/AMP/lit/3322.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/AMP/lit/3322.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 "Adenosine-5-monophosphoric acid" synonym bmse000005 1 "Adenosine 5'-phosphate" synonym bmse000005 1 Myoston synonym bmse000005 1 "AMP (nucleotide)" synonym bmse000005 1 "Adenosine, mono(dihydrogen phosphate) (ester)" synonym bmse000005 1 "5'-AMP" synonym bmse000005 1 "5'-Adenylic acid" synonym bmse000005 1 Phosphaden synonym bmse000005 1 A5MP synonym bmse000005 1 "Adenosine phosphate" synonym bmse000005 1 "ADENOSINE 5'-PHOSPHATE" synonym bmse000005 1 Monophosphadenine synonym bmse000005 1 Muskeladenylsaeure synonym bmse000005 1 "Muscle adenylic acid" synonym bmse000005 1 Adenylate synonym bmse000005 1 "Vitamin B8" synonym bmse000005 1 Lycedan synonym bmse000005 1 "Phosphate d'adenosine [INN-French]" synonym bmse000005 1 "Ergadenylic acid" synonym bmse000005 1 "Adenosine 5'-monophosphoric acid" synonym bmse000005 1 Adenovite synonym bmse000005 1 "Adenosine monophosphate" synonym bmse000005 1 "Adenylic acid (VAN)" synonym bmse000005 1 "Fosfato de adenosina [INN-Spanish]" synonym bmse000005 1 Phosaden synonym bmse000005 1 AMP synonym bmse000005 1 "Adenosini phosphas [INN-Latin]" synonym bmse000005 1 "5'-Adenosine monophosphate" synonym bmse000005 1 Cardiomone synonym bmse000005 1 "Adenosine 5'-(dihydrogen phosphate)" synonym bmse000005 1 "Adenosine phosphate [USAN:BAN:INN]" synonym bmse000005 1 "Adenosine 5'-phosphoric acid" synonym bmse000005 1 My-B-Den synonym bmse000005 1 "AMP (VAN)" synonym bmse000005 1 "Adenylic acid" synonym bmse000005 1 Phosphentaside synonym bmse000005 1 Muskeladenosin-phosphorsaeure synonym bmse000005 1 "Adenosine 5'-monophosphate" synonym bmse000005 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]methoxyphosphonic acid" IUPAC bmse000005 1 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_TRADITIONAL bmse000005 1 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_CAS bmse000005 1 "[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid" IUPAC_OPENEYE bmse000005 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)O)O)O bmse000005 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O bmse000005 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 -0.7375 bmse000005 1 C2 C ? ? ? ? 5.2619 -1.2375 bmse000005 1 C3 C ? ? ? ? 6.7523 2.4116 bmse000005 1 C4 C ? ? ? ? 3.7321 -1.7375 bmse000005 1 C5 C ? ? ? ? 2.8660 -2.2375 bmse000005 1 C6 C ? ? ? ? 3.7321 -0.7375 bmse000005 1 C7 C ? ? ? ? 5.9423 1.8252 bmse000005 1 C8 C ? ? ? ? 4.9917 2.1358 bmse000005 1 C9 C ? ? ? ? 4.4025 1.3278 bmse000005 1 C10 C ? ? ? ? 4.9889 0.5178 bmse000005 1 N11 N ? ? ? ? 2.8660 -3.2375 bmse000005 1 N12 N ? ? ? ? 2.0000 -1.7375 bmse000005 1 N13 N ? ? ? ? 2.8660 -0.2375 bmse000005 1 N14 N ? ? ? ? 4.6783 -2.0422 bmse000005 1 N15 N ? ? ? ? 4.6783 -0.4327 bmse000005 1 O16 O ? ? ? ? 4.6844 3.0874 bmse000005 1 O17 O ? ? ? ? 3.4025 1.3296 bmse000005 1 O18 O ? ? ? ? 9.2852 3.1760 bmse000005 1 O19 O ? ? ? ? 9.0615 1.7796 bmse000005 1 O20 O ? ? ? ? 7.8888 3.3997 bmse000005 1 O21 O ? ? ? ? 5.9405 0.8252 bmse000005 1 O22 O ? ? ? ? 7.6651 2.0032 bmse000005 1 P23 P ? ? ? ? 8.4752 2.5896 bmse000005 1 H24 H ? ? ? ? 1.4631 -0.4275 bmse000005 1 H25 H ? ? ? ? 5.8819 -1.2375 bmse000005 1 H26 H ? ? ? ? 7.0999 2.9250 bmse000005 1 H27 H ? ? ? ? 6.3070 2.8430 bmse000005 1 H28 H ? ? ? ? 6.4942 1.5427 bmse000005 1 H29 H ? ? ? ? 5.4309 2.5735 bmse000005 1 H30 H ? ? ? ? 4.1220 1.8807 bmse000005 1 H31 H ? ? ? ? 5.4266 0.0786 bmse000005 1 H32 H ? ? ? ? 2.3291 -3.5475 bmse000005 1 H33 H ? ? ? ? 3.4030 -3.5475 bmse000005 1 H34 H ? ? ? ? 5.1000 3.5475 bmse000005 1 H35 H ? ? ? ? 3.0935 1.8670 bmse000005 1 H36 H ? ? ? ? 9.8512 2.9228 bmse000005 1 H37 H ? ? ? ? 8.8084 1.2136 bmse000005 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 bmse000005 1 C2 C2 BMRB bmse000005 1 C3 C3 BMRB bmse000005 1 C4 C4 BMRB bmse000005 1 C5 C5 BMRB bmse000005 1 C6 C6 BMRB bmse000005 1 C7 C7 BMRB bmse000005 1 C8 C8 BMRB bmse000005 1 C9 C9 BMRB bmse000005 1 C10 C10 BMRB bmse000005 1 N11 N11 BMRB bmse000005 1 N12 N12 BMRB bmse000005 1 N13 N13 BMRB bmse000005 1 N14 N14 BMRB bmse000005 1 N15 N15 BMRB bmse000005 1 O16 O16 BMRB bmse000005 1 O17 O17 BMRB bmse000005 1 O18 O18 BMRB bmse000005 1 O19 O19 BMRB bmse000005 1 O20 O20 BMRB bmse000005 1 O21 O21 BMRB bmse000005 1 O22 O22 BMRB bmse000005 1 P23 P23 BMRB bmse000005 1 H24 H24 BMRB bmse000005 1 H25 H25 BMRB bmse000005 1 H26 H26 BMRB bmse000005 1 H27 H27 BMRB bmse000005 1 H28 H28 BMRB bmse000005 1 H29 H29 BMRB bmse000005 1 H30 H30 BMRB bmse000005 1 H31 H31 BMRB bmse000005 1 H32 H32 BMRB bmse000005 1 H33 H33 BMRB bmse000005 1 H34 H34 BMRB bmse000005 1 H35 H35 BMRB bmse000005 1 H36 H36 BMRB bmse000005 1 H37 H37 BMRB bmse000005 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 ? bmse000005 1 2 covalent SING C1 N13 ? bmse000005 1 3 covalent SING C1 H24 ? bmse000005 1 4 covalent DOUB C2 N14 ? bmse000005 1 5 covalent SING C2 N15 ? bmse000005 1 6 covalent SING C2 H25 ? bmse000005 1 7 covalent SING C7 C3 ? bmse000005 1 8 covalent SING C3 O22 ? bmse000005 1 9 covalent SING C3 H26 ? bmse000005 1 10 covalent SING C3 H27 ? bmse000005 1 11 covalent DOUB C4 C5 ? bmse000005 1 12 covalent SING C4 C6 ? bmse000005 1 13 covalent SING C4 N14 ? bmse000005 1 14 covalent SING C5 N11 ? bmse000005 1 15 covalent SING C5 N12 ? bmse000005 1 16 covalent DOUB C6 N13 ? bmse000005 1 17 covalent SING C6 N15 ? bmse000005 1 18 covalent SING C7 C8 ? bmse000005 1 19 covalent SING C7 O21 ? bmse000005 1 20 covalent SING C7 H28 ? bmse000005 1 21 covalent SING C8 C9 ? bmse000005 1 22 covalent SING C8 O16 ? bmse000005 1 23 covalent SING C8 H29 ? bmse000005 1 24 covalent SING C9 C10 ? bmse000005 1 25 covalent SING C9 O17 ? bmse000005 1 26 covalent SING C9 H30 ? bmse000005 1 27 covalent SING C10 N15 ? bmse000005 1 28 covalent SING C10 O21 ? bmse000005 1 29 covalent SING C10 H31 ? bmse000005 1 30 covalent SING N11 H32 ? bmse000005 1 31 covalent SING N11 H33 ? bmse000005 1 32 covalent SING O16 H34 ? bmse000005 1 33 covalent SING O17 H35 ? bmse000005 1 34 covalent SING O18 P23 ? bmse000005 1 35 covalent SING O18 H36 ? bmse000005 1 36 covalent SING O19 P23 ? bmse000005 1 37 covalent SING O19 H37 ? bmse000005 1 38 covalent DOUB O20 P23 ? bmse000005 1 39 covalent SING O22 P23 ? bmse000005 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 85164859 sid ? AMP ? "matching entry" ? bmse000005 1 no PubChem 148970 sid ? AMP ? "matching entry" ? bmse000005 1 no PubChem 6083 cid ? AMP ? "matching entry" ? bmse000005 1 no PubChem 3322 sid ? AMP ? "matching entry" ? bmse000005 1 no KEGG C00020 "compound ID" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 162756-82-3 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 47286-65-7 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 47287-97-8 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 53624-78-5 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 61-19-8 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no "CAS Registry" 67583-85-1 "registry number" ? AMP ? "matching entry" ? bmse000005 1 no CHEBI 16027 ? ? AMP ? "matching entry" ? bmse000005 1 no "Beilstein Handbook Reference" 4-26-00-03615 ? ? AMP ? "matching entry" ? bmse000005 1 no EINECS 200-500-0 ? ? AMP ? "matching entry" ? bmse000005 1 no NSC 20264 ? ? AMP ? "matching entry" ? bmse000005 1 no HSDB 3281 ? ? AMP ? "matching entry" ? bmse000005 1 no PDB A "Chemical Component" ? AMP ? "matching entry" ? bmse000005 1 no PDB AMP "Chemical Component" ? AMP ? "matching entry" ? bmse000005 1 no PDB AP7 "Chemical Component" ? AMP ? "matching entry" ? bmse000005 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 bmse000005 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000005 _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 AMP "natural abundance" 1 $AMP ? Solute 100 ? ? mM ? sigma/aldrich "Adenosine 5'-monophosphate disodium salt" ? bmse000005 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000005 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000005 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000005 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000005 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000005 _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 AMP "natural abundance" 1 $AMP ? Solute 0.5 ? ? mM ? sigma/aldrich "Adenosine 5'-monophosphate disodium salt" ? bmse000005 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000005 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000005 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000005 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000005 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000005 _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 AMP "natural abundance" 1 $AMP ? Solute 2.0 ? ? mM ? sigma/aldrich "Adenosine 5'-monophosphate disodium salt" ? bmse000005 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000005 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000005 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000005 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000005 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 bmse000005 _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 bmse000005 1 temperature 298 ? K bmse000005 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 bmse000005 _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 6.14 ? pH bmse000005 2 temperature 298 ? K bmse000005 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000005 _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" ? ? bmse000005 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000005 1 Processing bmse000005 1 "Data analysis" bmse000005 1 "Peak picking" bmse000005 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000005 _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 bmse000005 _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 ? ? bmse000005 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000005 1 12 "1D 1H" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 13 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 14 "1D 13C" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 15 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 16 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 17 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 18 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 19 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 1 20 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 ? ? bmse000005 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/AMP/nmr/bmse000005/1H.5/* "Time-domain (raw spectral data)" ? bmse000005 1 1 standards/AMP/nmr/bmse000005/spectra_png/1H.5/00.png "Spectral image" ? bmse000005 1 1 standards/AMP/nmr/bmse000005/spectra_png/1H.5/01.png "Spectral image" ? bmse000005 1 1 standards/AMP/nmr/bmse000005/spectra_png/1H.5/02.png "Spectral image" ? bmse000005 1 2 standards/AMP/nmr/bmse000005/1H_2/* "Time-domain (raw spectral data)" ? bmse000005 1 2 standards/AMP/nmr/bmse000005/spectra_png/1H_2/00.png "Spectral image" ? bmse000005 1 2 standards/AMP/nmr/bmse000005/spectra_png/1H_2/01.png "Spectral image" ? bmse000005 1 2 standards/AMP/nmr/bmse000005/spectra_png/1H_2/02.png "Spectral image" ? bmse000005 1 3 standards/AMP/nmr/bmse000005/1H/* "Time-domain (raw spectral data)" ? bmse000005 1 3 standards/AMP/nmr/bmse000005/spectra_png/1H/00.png "Spectral image" ? bmse000005 1 3 standards/AMP/nmr/bmse000005/spectra_png/1H/01.png "Spectral image" ? bmse000005 1 4 standards/AMP/nmr/bmse000005/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000005 1 4 standards/AMP/nmr/bmse000005/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000005 1 4 standards/AMP/nmr/bmse000005/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000005 1 5 standards/AMP/nmr/bmse000005/13C/* "Time-domain (raw spectral data)" ? bmse000005 1 5 standards/AMP/nmr/bmse000005/spectra_png/13C/00.png "Spectral image" ? bmse000005 1 5 standards/AMP/nmr/bmse000005/spectra_png/13C/01.png "Spectral image" ? bmse000005 1 6 standards/AMP/nmr/bmse000005/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000005 1 6 standards/AMP/nmr/bmse000005/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000005 1 6 standards/AMP/nmr/bmse000005/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000005 1 7 standards/AMP/nmr/bmse000005/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000005 1 7 standards/AMP/nmr/bmse000005/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000005 1 7 standards/AMP/nmr/bmse000005/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000005 1 8 standards/AMP/nmr/bmse000005/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000005 1 8 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000005 1 8 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000005 1 9 standards/AMP/nmr/bmse000005/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000005 1 9 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000005 1 9 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000005 1 10 standards/AMP/nmr/bmse000005/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000005 1 10 standards/AMP/nmr/bmse000005/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000005 1 10 standards/AMP/nmr/bmse000005/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000005 1 11 standards/AMP/nmr/bmse000005/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000005 1 11 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000005 1 11 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000005 1 12 standards/AMP/nmr/bmse000005/1H_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 12 standards/AMP/nmr/bmse000005/spectra_png/1H_pH6.14/00.png "Spectral image" ? bmse000005 1 12 standards/AMP/nmr/bmse000005/spectra_png/1H_pH6.14/01.png "Spectral image" ? bmse000005 1 13 standards/AMP/nmr/bmse000005/HH_TOCSY_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 13 standards/AMP/nmr/bmse000005/spectra_png/HH_TOCSY_pH6.14/00.png "Spectral image" ? bmse000005 1 13 standards/AMP/nmr/bmse000005/spectra_png/HH_TOCSY_pH6.14/01.png "Spectral image" ? bmse000005 1 13 standards/AMP/nmr/bmse000005/spectra_png/HH_TOCSY_pH6.14/02.png "Spectral image" ? bmse000005 1 14 standards/AMP/nmr/bmse000005/13C_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 14 standards/AMP/nmr/bmse000005/spectra_png/13C_pH6.14/00.png "Spectral image" ? bmse000005 1 14 standards/AMP/nmr/bmse000005/spectra_png/13C_pH6.14/01.png "Spectral image" ? bmse000005 1 15 standards/AMP/nmr/bmse000005/DEPT_90_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 15 standards/AMP/nmr/bmse000005/spectra_png/DEPT_90_pH6.14/00.png "Spectral image" ? bmse000005 1 15 standards/AMP/nmr/bmse000005/spectra_png/DEPT_90_pH6.14/01.png "Spectral image" ? bmse000005 1 16 standards/AMP/nmr/bmse000005/DEPT_135_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 16 standards/AMP/nmr/bmse000005/spectra_png/DEPT_135_pH6.14/00.png "Spectral image" ? bmse000005 1 16 standards/AMP/nmr/bmse000005/spectra_png/DEPT_135_pH6.14/01.png "Spectral image" ? bmse000005 1 17 standards/AMP/nmr/bmse000005/1H_13C_HSQC_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 17 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC_pH6.14/00.png "Spectral image" ? bmse000005 1 17 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HSQC_pH6.14/01.png "Spectral image" ? bmse000005 1 18 standards/AMP/nmr/bmse000005/1H_13C_HMBC_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 18 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC_pH6.14/00.png "Spectral image" ? bmse000005 1 18 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC_pH6.14/01.png "Spectral image" ? bmse000005 1 18 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC_pH6.14/02.png "Spectral image" ? bmse000005 1 18 standards/AMP/nmr/bmse000005/spectra_png/1H_13C_HMBC_pH6.14/03.png "Spectral image" ? bmse000005 1 19 standards/AMP/nmr/bmse000005/HH_COSY_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 1 19 standards/AMP/nmr/bmse000005/spectra_png/HH_COSY_pH6.14/00.png "Spectral image" ? bmse000005 1 19 standards/AMP/nmr/bmse000005/spectra_png/HH_COSY_pH6.14/01.png "Spectral image" ? bmse000005 1 19 standards/AMP/nmr/bmse000005/spectra_png/HH_COSY_pH6.14/02.png "Spectral image" ? bmse000005 1 20 standards/AMP/nmr/bmse000005/1H_13C_HSQC_SW_small_pH6.14/* "Time-domain (raw spectral data)" ? bmse000005 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 bmse000005 _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 ? ? ? bmse000005 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000005 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 bmse000005 _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 bmse000005 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000005 1 3 "1D 1H" 1 $sample_1 bmse000005 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000005 1 5 "1D 13C" 1 $sample_1 bmse000005 1 6 "1D DEPT90" 1 $sample_1 bmse000005 1 7 "1D DEPT135" 1 $sample_1 bmse000005 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000005 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000005 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000005 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000005 1 12 "1D 1H" 1 $sample_1 bmse000005 1 13 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000005 1 14 "1D 13C" 1 $sample_1 bmse000005 1 15 "1D DEPT90" 1 $sample_1 bmse000005 1 16 "1D DEPT135" 1 $sample_1 bmse000005 1 17 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000005 1 18 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000005 1 19 "2D [1H,1H]-COSY" 1 $sample_1 bmse000005 1 20 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000005 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 ? ? bmse000005 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 13 155.341 ? ? 1 ? ? ? C1 ? bmse000005 1 2 1 1 1 C2 C 13 142.768 ? ? 1 ? ? ? C2 ? bmse000005 1 3 1 1 1 C3 C 13 66.255 ? ? 1 ? ? ? C3 ? bmse000005 1 4 1 1 1 C3 C 13 66.221 ? ? 1 ? ? ? C3 ? bmse000005 1 5 1 1 1 C4 C 13 121.040 ? ? 1 ? ? ? C4 ? bmse000005 1 6 1 1 1 C5 C 13 158.015 ? ? 1 ? ? ? C5 ? bmse000005 1 7 1 1 1 C6 C 13 151.502 ? ? 1 ? ? ? C6 ? bmse000005 1 8 1 1 1 C7 C 13 87.457 ? ? 1 ? ? ? C7 ? bmse000005 1 9 1 1 1 C7 C 13 87.388 ? ? 1 ? ? ? C7 ? bmse000005 1 10 1 1 1 C8 C 13 73.446 ? ? 1 ? ? ? C8 ? bmse000005 1 11 1 1 1 C9 C 13 77.294 ? ? 1 ? ? ? C9 ? bmse000005 1 12 1 1 1 C10 C 13 89.638 ? ? 1 ? ? ? C10 ? bmse000005 1 13 1 1 1 H24 H 1 8.112 ? ? 1 ? ? ? H24 ? bmse000005 1 14 1 1 1 H25 H 1 8.559 ? ? 1 ? ? ? H25 ? bmse000005 1 15 1 1 1 H28 H 1 4.384 ? ? 1 ? ? ? H28 ? bmse000005 1 16 1 1 1 H29 H 1 4.526 ? ? 1 ? ? ? H29 ? bmse000005 1 17 1 1 1 H30 H 1 4.793 ? ? 1 ? ? ? H30 ? bmse000005 1 18 1 1 1 H31 H 1 6.093 ? ? 1 ? ? ? H31 ? bmse000005 1 19 1 1 1 H32 H 1 4.039 ? ? 1 ? ? ? H32 ? bmse000005 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 bmse000005 _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 ? ? bmse000005 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 ? ? bmse000005 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 1 2 ? ? bmse000005 1 3 ? ? bmse000005 1 4 ? ? bmse000005 1 5 ? ? bmse000005 1 6 ? ? bmse000005 1 7 ? ? bmse000005 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 1 0.5 integration bmse000005 1 2 1 0.5 integration bmse000005 1 3 1 0.5 integration bmse000005 1 4 0.4 ? integration bmse000005 1 5 1 0.5 integration bmse000005 1 6 1 0.5 integration bmse000005 1 7 2 0.5 integration bmse000005 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 8.559 ? ? ? s bmse000005 1 2 1 8.112 ? ? ? s bmse000005 1 3 1 6.093 ? ? ? d bmse000005 1 4 1 4.793 ? ? ? t bmse000005 1 5 1 4.526 ? ? ? t bmse000005 1 6 1 4.384 ? ? ? m bmse000005 1 7 1 4.039 ? ? ? m bmse000005 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 ? ? 8.559 ? ? ? 1 1 1 1 H25 ? bmse000005 1 2 1 ? ? 8.112 ? ? ? 1 1 1 1 H24 ? bmse000005 1 3 1 ? ? 6.093 ? ? ? 1 1 1 1 H31 ? bmse000005 1 4 1 ? ? 4.793 ? ? ? 1 1 1 1 H30 ? bmse000005 1 5 1 ? ? 4.526 ? ? ? 1 1 1 1 H29 ? bmse000005 1 6 1 ? ? 4.384 ? ? ? 1 1 1 1 H28 ? bmse000005 1 7 1 ? ? 4.039 ? ? ? 1 1 1 1 H26 ? bmse000005 1 7 1 ? ? 4.039 ? ? ? 1 1 1 1 H27 ? bmse000005 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 ? ? bmse000005 1 2 ? ? bmse000005 1 3 ? ? bmse000005 1 4 ? ? bmse000005 1 5 ? ? bmse000005 1 6 ? ? bmse000005 1 7 ? ? bmse000005 1 8 ? ? bmse000005 1 9 ? ? bmse000005 1 10 ? ? bmse000005 1 11 ? ? bmse000005 1 12 ? ? bmse000005 1 13 ? ? bmse000005 1 14 ? ? bmse000005 1 15 ? ? bmse000005 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 85122592 ? Height bmse000005 1 2 53707608 ? Height bmse000005 1 3 38708120 ? Height bmse000005 1 4 40182128 ? Height bmse000005 1 5 10883979 ? Height bmse000005 1 6 21346184 ? Height bmse000005 1 7 12479672 ? Height bmse000005 1 8 22735432 ? Height bmse000005 1 9 35109912 ? Height bmse000005 1 10 23501352 ? Height bmse000005 1 11 30476114 ? Height bmse000005 1 12 23762400 ? Height bmse000005 1 13 44579812 ? Height bmse000005 1 14 40053888 ? Height bmse000005 1 15 20882028 ? Height bmse000005 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 8.470 ? bmse000005 1 2 1 8.126 ? bmse000005 1 3 1 6.090 ? bmse000005 1 4 1 6.080 ? bmse000005 1 5 1 4.756 ? bmse000005 1 6 1 4.745 ? bmse000005 1 7 1 4.735 ? bmse000005 1 8 1 4.517 ? bmse000005 1 9 1 4.509 ? bmse000005 1 10 1 4.500 ? bmse000005 1 11 1 4.385 ? bmse000005 1 12 1 4.122 ? bmse000005 1 13 1 4.112 ? bmse000005 1 14 1 4.107 ? bmse000005 1 15 1 4.096 ? bmse000005 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 bmse000005 _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 ? ? bmse000005 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 ? ? bmse000005 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 2 2 ? ? bmse000005 2 3 ? ? bmse000005 2 4 ? ? bmse000005 2 5 ? ? bmse000005 2 6 ? ? bmse000005 2 7 ? ? bmse000005 2 8 ? ? bmse000005 2 9 ? ? bmse000005 2 10 ? ? bmse000005 2 11 ? ? bmse000005 2 12 ? ? bmse000005 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 1 158.015 ? ? ? ? bmse000005 2 2 1 155.341 ? ? ? ? bmse000005 2 3 1 151.502 ? ? ? ? bmse000005 2 4 1 142.768 ? ? ? ? bmse000005 2 5 1 121.040 ? ? ? ? bmse000005 2 6 1 89.638 ? ? ? ? bmse000005 2 7 1 87.457 ? ? ? ? bmse000005 2 8 1 87.388 ? ? ? ? bmse000005 2 9 1 77.294 ? ? ? ? bmse000005 2 10 1 73.446 ? ? ? ? bmse000005 2 11 1 66.255 ? ? ? ? bmse000005 2 12 1 66.221 ? ? ? ? bmse000005 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 ? ? 158.015 ? ? ? 1 1 1 1 C5 ? bmse000005 2 2 1 ? ? 155.341 ? ? ? 1 1 1 1 C1 ? bmse000005 2 3 1 ? ? 151.502 ? ? ? 1 1 1 1 C6 ? bmse000005 2 4 1 ? ? 142.768 ? ? ? 1 1 1 1 C2 ? bmse000005 2 5 1 ? ? 121.040 ? ? ? 1 1 1 1 C4 ? bmse000005 2 6 1 ? ? 89.638 ? ? ? 1 1 1 1 C10 ? bmse000005 2 7 1 ? ? 87.457 ? ? ? 1 1 1 1 C7 ? bmse000005 2 8 1 ? ? 87.388 ? ? ? 1 1 1 1 C7 ? bmse000005 2 9 1 ? ? 77.294 ? ? ? 1 1 1 1 C9 ? bmse000005 2 10 1 ? ? 73.446 ? ? ? 1 1 1 1 C8 ? bmse000005 2 11 1 ? ? 66.255 ? ? ? 1 1 1 1 C3 ? bmse000005 2 12 1 ? ? 66.221 ? ? ? 1 1 1 1 C3 ? bmse000005 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 ? ? bmse000005 2 2 ? ? bmse000005 2 3 ? ? bmse000005 2 4 ? ? bmse000005 2 5 ? ? bmse000005 2 6 ? ? bmse000005 2 7 ? ? bmse000005 2 8 ? ? bmse000005 2 9 ? ? bmse000005 2 10 ? ? bmse000005 2 11 ? ? bmse000005 2 12 ? ? bmse000005 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 50829340 ? Height bmse000005 2 2 85948520 ? Height bmse000005 2 3 62153320 ? Height bmse000005 2 4 69199584 ? Height bmse000005 2 5 57893552 ? Height bmse000005 2 6 106065312 ? Height bmse000005 2 7 48333000 ? Height bmse000005 2 8 51082704 ? Height bmse000005 2 9 120269472 ? Height bmse000005 2 10 114127768 ? Height bmse000005 2 11 40771908 ? Height bmse000005 2 12 35889268 ? Height bmse000005 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 1 157.955 ? bmse000005 2 2 1 155.264 ? bmse000005 2 3 1 151.497 ? bmse000005 2 4 1 142.596 ? bmse000005 2 5 1 121.079 ? bmse000005 2 6 1 89.751 ? bmse000005 2 7 1 86.995 ? bmse000005 2 8 1 86.927 ? bmse000005 2 9 1 77.243 ? bmse000005 2 10 1 73.252 ? bmse000005 2 11 1 66.847 ? bmse000005 2 12 1 66.802 ? bmse000005 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 bmse000005 _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 ? ? bmse000005 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 ? ? bmse000005 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 3 2 ? ? bmse000005 3 3 ? ? bmse000005 3 4 ? ? bmse000005 3 5 ? ? bmse000005 3 6 ? ? bmse000005 3 7 ? ? bmse000005 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 1 155.337 ? ? ? ? bmse000005 3 2 1 142.765 ? ? ? ? bmse000005 3 3 1 89.638 ? ? ? ? bmse000005 3 4 1 87.458 ? ? ? ? bmse000005 3 5 1 87.387 ? ? ? ? bmse000005 3 6 1 77.293 ? ? ? ? bmse000005 3 7 1 73.446 ? ? ? ? bmse000005 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 ? ? 155.337 ? ? ? 1 1 1 1 C1 ? bmse000005 3 2 1 ? ? 142.765 ? ? ? 1 1 1 1 C2 ? bmse000005 3 3 1 ? ? 89.638 ? ? ? 1 1 1 1 C10 ? bmse000005 3 4 1 ? ? 87.458 ? ? ? 1 1 1 1 C7 ? bmse000005 3 5 1 ? ? 87.387 ? ? ? 1 1 1 1 C7 ? bmse000005 3 6 1 ? ? 77.293 ? ? ? 1 1 1 1 C9 ? bmse000005 3 7 1 ? ? 73.446 ? ? ? 1 1 1 1 C8 ? bmse000005 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 bmse000005 _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 ? ? bmse000005 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 ? ? bmse000005 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 4 2 ? ? bmse000005 4 3 ? ? bmse000005 4 4 ? ? bmse000005 4 5 ? ? bmse000005 4 6 ? ? bmse000005 4 7 ? ? bmse000005 4 8 ? ? bmse000005 4 9 ? ? bmse000005 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 1 155.341 ? positive ? ? bmse000005 4 2 1 142.769 ? positive ? ? bmse000005 4 3 1 89.642 ? positive ? ? bmse000005 4 4 1 87.462 ? positive ? ? bmse000005 4 5 1 87.391 ? positive ? ? bmse000005 4 6 1 77.297 ? positive ? ? bmse000005 4 7 1 73.450 ? positive ? ? bmse000005 4 8 1 66.259 ? negative ? ? bmse000005 4 9 1 66.224 ? negative ? ? bmse000005 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 ? ? 155.341 ? ? ? 1 1 1 1 C1 ? bmse000005 4 2 1 ? ? 142.769 ? ? ? 1 1 1 1 C2 ? bmse000005 4 3 1 ? ? 89.642 ? ? ? 1 1 1 1 C10 ? bmse000005 4 4 1 ? ? 87.462 ? ? ? 1 1 1 1 C7 ? bmse000005 4 5 1 ? ? 87.391 ? ? ? 1 1 1 1 C7 ? bmse000005 4 6 1 ? ? 77.297 ? ? ? 1 1 1 1 C9 ? bmse000005 4 7 1 ? ? 73.450 ? ? ? 1 1 1 1 C8 ? bmse000005 4 8 1 ? ? 66.259 ? ? ? 1 1 1 1 C3 ? bmse000005 4 9 1 ? ? 66.224 ? ? ? 1 1 1 1 C3 ? bmse000005 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 bmse000005 _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 ? ? bmse000005 5 2 C 13 "Full C" ? 21368.2437063426 ? ? bmse000005 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 ? ? bmse000005 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 5 2 ? ? bmse000005 5 3 ? ? bmse000005 5 4 ? ? bmse000005 5 5 ? ? bmse000005 5 6 ? ? bmse000005 5 7 ? ? bmse000005 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 8.110 ? ? ? 1JCH bmse000005 5 1 2 155.357 ? ? ? 1JCH bmse000005 5 2 1 8.554 ? ? ? 1JCH bmse000005 5 2 2 142.817 ? ? ? 1JCH bmse000005 5 3 1 6.089 ? ? ? 1JCH bmse000005 5 3 2 89.610 ? ? ? 1JCH bmse000005 5 4 1 4.372 ? ? ? 1JCH bmse000005 5 4 2 87.465 ? ? ? 1JCH bmse000005 5 5 1 4.785 ? ? ? 1JCH bmse000005 5 5 2 77.303 ? ? ? 1JCH bmse000005 5 6 1 4.514 ? ? ? 1JCH bmse000005 5 6 2 73.501 ? ? ? 1JCH bmse000005 5 7 1 4.028 ? ? ? 1JCH bmse000005 5 7 2 66.207 ? ? ? 1JCH bmse000005 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 ? ? 8.110 ? ? ? 1 1 1 1 H24 ? bmse000005 5 1 2 ? ? 155.357 ? ? ? 1 1 1 1 C1 ? bmse000005 5 2 1 ? ? 8.554 ? ? ? 1 1 1 1 H25 ? bmse000005 5 2 2 ? ? 142.817 ? ? ? 1 1 1 1 C2 ? bmse000005 5 3 1 ? ? 6.089 ? ? ? 1 1 1 1 H31 ? bmse000005 5 3 2 ? ? 89.610 ? ? ? 1 1 1 1 C10 ? bmse000005 5 4 1 ? ? 4.372 ? ? ? 1 1 1 1 H28 ? bmse000005 5 4 2 ? ? 87.465 ? ? ? 1 1 1 1 C7 ? bmse000005 5 5 1 ? ? 4.785 ? ? ? 1 1 1 1 H30 ? bmse000005 5 5 2 ? ? 77.303 ? ? ? 1 1 1 1 C9 ? bmse000005 5 6 1 ? ? 4.514 ? ? ? 1 1 1 1 H29 ? bmse000005 5 6 2 ? ? 73.501 ? ? ? 1 1 1 1 C8 ? bmse000005 5 7 1 ? ? 4.028 ? ? ? 1 1 1 1 H26 ? bmse000005 5 7 1 ? ? 4.028 ? ? ? 1 1 1 1 H27 ? bmse000005 5 7 2 ? ? 66.207 ? ? ? 1 1 1 1 C3 ? bmse000005 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000005 _Spectral_peak_list.ID 6 _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 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 ? ? bmse000005 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000005 6 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 ? ? bmse000005 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000005 6 2 ? ? bmse000005 6 3 ? ? bmse000005 6 4 ? ? bmse000005 6 5 ? ? bmse000005 6 6 ? ? bmse000005 6 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 6.092 ? ? ? LR bmse000005 6 1 2 77.278 ? ? ? LR bmse000005 6 2 1 4.517 ? ? ? LR bmse000005 6 2 2 66.220 ? ? ? LR bmse000005 6 3 1 8.114 ? ? ? LR bmse000005 6 3 2 157.955 ? ? ? LR bmse000005 6 4 1 8.114 ? ? ? LR bmse000005 6 4 2 151.510 ? ? ? LR bmse000005 6 5 1 8.559 ? ? ? LR bmse000005 6 5 2 151.510 ? ? ? LR bmse000005 6 6 1 8.559 ? ? ? LR bmse000005 6 6 2 120.977 ? ? ? LR bmse000005 6 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 ? ? 6.092 ? ? ? 1 1 1 1 H31 ? bmse000005 6 1 2 ? ? 77.278 ? ? ? 1 1 1 1 C9 ? bmse000005 6 2 1 ? ? 4.517 ? ? ? 1 1 1 1 H29 ? bmse000005 6 2 2 ? ? 66.220 ? ? ? 1 1 1 1 C3 ? bmse000005 6 3 1 ? ? 8.114 ? ? ? 1 1 1 1 H24 ? bmse000005 6 3 2 ? ? 157.955 ? ? ? 1 1 1 1 C5 ? bmse000005 6 4 1 ? ? 8.114 ? ? ? 1 1 1 1 H24 ? bmse000005 6 4 2 ? ? 151.510 ? ? ? 1 1 1 1 C6 ? bmse000005 6 5 1 ? ? 8.559 ? ? ? 1 1 1 1 H25 ? bmse000005 6 5 2 ? ? 151.510 ? ? ? 1 1 1 1 C6 ? bmse000005 6 6 1 ? ? 8.559 ? ? ? 1 1 1 1 H25 ? bmse000005 6 6 2 ? ? 120.977 ? ? ? 1 1 1 1 C4 ? bmse000005 6 stop_ save_