data_bmse000061 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000061 _Entry.Title adenosine _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 adenosine 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. ? ? bmse000061 2 Mark Anderson M. E. ? bmse000061 3 John Markley J. L. ? bmse000061 4 Melanie Ulrich M. E. ? bmse000061 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 bmse000061 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000061 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 10 bmse000061 "1H chemical shifts" 8 bmse000061 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" bmse000061 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000061 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000061 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000061 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000061 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000061 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000061 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000061 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000061 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000061 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000061 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000061 13 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000061 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000061 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000061 16 2011-04-08 2011-04-08 update BMRB "Removed empty _Peak_general_char loops and null rows" bmse000061 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000061 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000061 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000061 20 2011-09-30 2011-09-30 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000061 21 2011-09-30 2011-09-30 update BMRB "Replaced spectral data with new data and images" bmse000061 22 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from adenosine for database consistency" bmse000061 23 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000061 24 2012-01-11 2012-01-11 update BMRB "removed existing spectral peaks" bmse000061 25 2012-01-11 2012-01-11 update BMRB "Updating or adding transitions and assignments - again" bmse000061 26 2012-07-19 2012-07-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000061 27 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000061 28 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000061 29 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000061 30 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164908 to database loop" bmse000061 31 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000061 32 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000061 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000061 _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. ? bmse000061 1 2 T. Barrett T. ? ? bmse000061 1 3 D. Benson D. A. ? bmse000061 1 4 S. Bryant S. H. ? bmse000061 1 5 K. Canese K. ? ? bmse000061 1 6 V. Chetvenin V. ? ? bmse000061 1 7 D. Church D. M. ? bmse000061 1 8 M. DiCuccio M. ? ? bmse000061 1 9 R. Edgar R. ? ? bmse000061 1 10 S. Federhen S. ? ? bmse000061 1 11 L. Geer L. Y. ? bmse000061 1 12 W. Helmberg W. ? ? bmse000061 1 13 Y. Kapustin Y. ? ? bmse000061 1 14 D. Kenton D. L. ? bmse000061 1 15 O. Khovayko O. ? ? bmse000061 1 16 D. Lipman D. J. ? bmse000061 1 17 T. Madden T. L. ? bmse000061 1 18 D. Maglott D. R. ? bmse000061 1 19 J. Ostell J. ? ? bmse000061 1 20 K. Pruitt K. D. ? bmse000061 1 21 G. Schuler G. D. ? bmse000061 1 22 L. Schriml L. M. ? bmse000061 1 23 E. Sequeira E. ? ? bmse000061 1 24 S. Sherry S. T. ? bmse000061 1 25 K. Sirotkin K. ? ? bmse000061 1 26 A. Souvorov A. ? ? bmse000061 1 27 G. Starchenko G. ? ? bmse000061 1 28 T. Suzek T. O. ? bmse000061 1 29 R. Tatusov R. ? ? bmse000061 1 30 T. Tatusova T. A. ? bmse000061 1 31 L. Bagner L. ? ? bmse000061 1 32 E. Yaschenko E. ? ? bmse000061 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000061 _Assembly.ID 1 _Assembly.Name Adenosine _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 adenosine 1 $adenosine yes native no no . . . bmse000061 1 stop_ save_ save_adenosine _Entity.Sf_category entity _Entity.Sf_framecode adenosine _Entity.Entry_ID bmse000061 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name adenosine _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 bmse000061 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 bmse000061 _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 $adenosine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000061 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 bmse000061 _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 $adenosine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000061 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000061 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Adenosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/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 H13 N5 O4' _Chem_comp.Formula_weight 267.2413200000 _Chem_comp.Formula_mono_iso_wt_nat 267.096753932 _Chem_comp.Formula_mono_iso_wt_13C 277.13030231 _Chem_comp.Formula_mono_iso_wt_15N 272.081928398 _Chem_comp.Formula_mono_iso_wt_13C_15N 282.1154767757 _Chem_comp.Image_file_name standards/adenosine/lit/3512.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/adenosine/lit/3512.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 6-Amino-9beta-D-ribofuranosyl-9H-purine synonym bmse000061 1 "beta-D-Ribofuranoside, adenine-9" synonym bmse000061 1 "9H-Purin-6-amine, 9beta-D-ribofuranosyl-" synonym bmse000061 1 "beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-" synonym bmse000061 1 ADENOSINE synonym bmse000061 1 "Adenine riboside" synonym bmse000061 1 Adenoscan synonym bmse000061 1 9-beta-D-Ribofuranosyl-9H-purin-6-amine synonym bmse000061 1 Myocol synonym bmse000061 1 Adenosine synonym bmse000061 1 "Adenine nucleoside" synonym bmse000061 1 6-Amino-9-beta-D-ribofuranosyl-9H-purine synonym bmse000061 1 Nucleocardyl synonym bmse000061 1 "Adenosine [USAN:BAN]" synonym bmse000061 1 9-beta-D-Ribofuranosyladenine synonym bmse000061 1 9-beta-D-Ribofuranosidoadenine synonym bmse000061 1 Sandesin synonym bmse000061 1 Boniton synonym bmse000061 1 beta-Adenosine synonym bmse000061 1 "Adenosin [German]" synonym bmse000061 1 beta-D-Adenosine synonym bmse000061 1 9beta-D-Ribofuranosyladenine synonym bmse000061 1 Adenocard synonym bmse000061 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)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC bmse000061 1 (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol IUPAC_TRADITIONAL bmse000061 1 (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC_CAS bmse000061 1 (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC_OPENEYE bmse000061 1 (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol IUPAC_SYSTEMATIC bmse000061 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)CO)O)O bmse000061 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O bmse000061 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 bmse000061 1 C2 C ? ? ? ? 5.2619 -1.2375 bmse000061 1 C3 C ? ? ? ? 6.7523 2.4116 bmse000061 1 C4 C ? ? ? ? 3.7321 -1.7375 bmse000061 1 C5 C ? ? ? ? 2.8660 -2.2375 bmse000061 1 C6 C ? ? ? ? 3.7321 -0.7375 bmse000061 1 C7 C ? ? ? ? 5.9423 1.8252 bmse000061 1 C8 C ? ? ? ? 4.9917 2.1358 bmse000061 1 C9 C ? ? ? ? 4.4025 1.3278 bmse000061 1 C10 C ? ? ? ? 4.9889 0.5178 bmse000061 1 N11 N ? ? ? ? 2.8660 -3.2375 bmse000061 1 N12 N ? ? ? ? 2.0000 -1.7375 bmse000061 1 N13 N ? ? ? ? 2.8660 -0.2375 bmse000061 1 N14 N ? ? ? ? 4.6783 -2.0422 bmse000061 1 N15 N ? ? ? ? 4.6783 -0.4327 bmse000061 1 O16 O ? ? ? ? 7.6651 2.0032 bmse000061 1 O17 O ? ? ? ? 4.6844 3.0874 bmse000061 1 O18 O ? ? ? ? 3.4025 1.3296 bmse000061 1 O19 O ? ? ? ? 5.9405 0.8252 bmse000061 1 H20 H ? ? ? ? 1.4631 -0.4275 bmse000061 1 H21 H ? ? ? ? 5.8819 -1.2375 bmse000061 1 H22 H ? ? ? ? 7.0999 2.9250 bmse000061 1 H23 H ? ? ? ? 6.3070 2.8430 bmse000061 1 H24 H ? ? ? ? 6.4942 1.5427 bmse000061 1 H25 H ? ? ? ? 5.4309 2.5735 bmse000061 1 H26 H ? ? ? ? 4.1220 1.8807 bmse000061 1 H27 H ? ? ? ? 5.4266 0.0786 bmse000061 1 H28 H ? ? ? ? 2.3291 -3.5475 bmse000061 1 H29 H ? ? ? ? 3.4030 -3.5475 bmse000061 1 H30 H ? ? ? ? 8.1673 2.3668 bmse000061 1 H31 H ? ? ? ? 5.1000 3.5475 bmse000061 1 H32 H ? ? ? ? 3.0935 1.8670 bmse000061 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 bmse000061 1 C2 C2 BMRB bmse000061 1 C3 C3 BMRB bmse000061 1 C4 C4 BMRB bmse000061 1 C5 C5 BMRB bmse000061 1 C6 C6 BMRB bmse000061 1 C7 C7 BMRB bmse000061 1 C8 C8 BMRB bmse000061 1 C9 C9 BMRB bmse000061 1 C10 C10 BMRB bmse000061 1 N11 N11 BMRB bmse000061 1 N12 N12 BMRB bmse000061 1 N13 N13 BMRB bmse000061 1 N14 N14 BMRB bmse000061 1 N15 N15 BMRB bmse000061 1 O16 O16 BMRB bmse000061 1 O17 O17 BMRB bmse000061 1 O18 O18 BMRB bmse000061 1 O19 O19 BMRB bmse000061 1 H20 H20 BMRB bmse000061 1 H21 H21 BMRB bmse000061 1 H22 H22 BMRB bmse000061 1 H23 H23 BMRB bmse000061 1 H24 H24 BMRB bmse000061 1 H25 H25 BMRB bmse000061 1 H26 H26 BMRB bmse000061 1 H27 H27 BMRB bmse000061 1 H28 H28 BMRB bmse000061 1 H29 H29 BMRB bmse000061 1 H30 H30 BMRB bmse000061 1 H31 H31 BMRB bmse000061 1 H32 H32 BMRB bmse000061 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 ? bmse000061 1 2 covalent SING C1 N13 ? bmse000061 1 3 covalent SING C1 H20 ? bmse000061 1 4 covalent DOUB C2 N14 ? bmse000061 1 5 covalent SING C2 N15 ? bmse000061 1 6 covalent SING C2 H21 ? bmse000061 1 7 covalent SING C7 C3 ? bmse000061 1 8 covalent SING C3 O16 ? bmse000061 1 9 covalent SING C3 H22 ? bmse000061 1 10 covalent SING C3 H23 ? bmse000061 1 11 covalent DOUB C4 C5 ? bmse000061 1 12 covalent SING C4 C6 ? bmse000061 1 13 covalent SING C4 N14 ? bmse000061 1 14 covalent SING C5 N11 ? bmse000061 1 15 covalent SING C5 N12 ? bmse000061 1 16 covalent DOUB C6 N13 ? bmse000061 1 17 covalent SING C6 N15 ? bmse000061 1 18 covalent SING C7 C8 ? bmse000061 1 19 covalent SING C7 O19 ? bmse000061 1 20 covalent SING C7 H24 ? bmse000061 1 21 covalent SING C8 C9 ? bmse000061 1 22 covalent SING C8 O17 ? bmse000061 1 23 covalent SING C8 H25 ? bmse000061 1 24 covalent SING C9 C10 ? bmse000061 1 25 covalent SING C9 O18 ? bmse000061 1 26 covalent SING C9 H26 ? bmse000061 1 27 covalent SING C10 N15 ? bmse000061 1 28 covalent SING C10 O19 ? bmse000061 1 29 covalent SING C10 H27 ? bmse000061 1 30 covalent SING N11 H28 ? bmse000061 1 31 covalent SING N11 H29 ? bmse000061 1 32 covalent SING O16 H30 ? bmse000061 1 33 covalent SING O17 H31 ? bmse000061 1 34 covalent SING O18 H32 ? bmse000061 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 85164908 sid ? Adenosine ? "matching entry" ? bmse000061 1 no PubChem 197179 sid ? Adenosine ? "matching entry" ? bmse000061 1 no PubChem 60961 cid ? Adenosine ? "matching entry" ? bmse000061 1 no PubChem 3512 sid ? Adenosine ? "matching entry" ? bmse000061 1 no KEGG C00212 "compound ID" ? Adenosine ? "matching entry" ? bmse000061 1 no "CAS Registry" 46946-45-6 "registry number" ? Adenosine ? "matching entry" ? bmse000061 1 no "CAS Registry" 46969-16-8 "registry number" ? Adenosine ? "matching entry" ? bmse000061 1 no "CAS Registry" 58-61-7 "registry number" ? Adenosine ? "matching entry" ? bmse000061 1 no CHEBI 16335 ? ? Adenosine ? "matching entry" ? bmse000061 1 no EINECS 200-389-9 ? ? Adenosine ? "matching entry" ? bmse000061 1 no CCRIS 2557 ? ? Adenosine ? "matching entry" ? bmse000061 1 no NSC 7652 ? ? Adenosine ? "matching entry" ? bmse000061 1 no PDB ADN "Chemical Component" ? Adenosine ? "matching entry" ? bmse000061 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 bmse000061 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000061 _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 adenosine "natural abundance" 1 $adenosine ? Solute saturated ? ? mM ? sigma/aldrich adenosine ? bmse000061 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000061 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000061 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000061 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000061 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000061 _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 adenosine "natural abundance" 1 $adenosine ? Solute 0.5 ? ? mM ? sigma/aldrich adenosine ? bmse000061 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000061 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000061 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000061 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000061 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000061 _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 adenosine "natural abundance" 1 $adenosine ? Solute 2.0 ? ? mM ? sigma/aldrich adenosine ? bmse000061 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000061 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000061 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000061 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000061 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 bmse000061 _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 bmse000061 1 temperature 298 ? K bmse000061 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000061 _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" ? ? bmse000061 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000061 1 Processing bmse000061 1 "Data analysis" bmse000061 1 "Peak picking" bmse000061 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000061 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000061 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000061 _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 ? ? bmse000061 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000061 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 ? ? bmse000061 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/adenosine/nmr/bmse000061/1H.5/* "Time-domain (raw spectral data)" ? bmse000061 1 1 standards/adenosine/nmr/bmse000061/spectra_png/1H.5/00.png "Spectral image" ? bmse000061 1 1 standards/adenosine/nmr/bmse000061/spectra_png/1H.5/01.png "Spectral image" ? bmse000061 1 1 standards/adenosine/nmr/bmse000061/spectra_png/1H.5/02.png "Spectral image" ? bmse000061 1 2 standards/adenosine/nmr/bmse000061/1H_2/* "Time-domain (raw spectral data)" ? bmse000061 1 2 standards/adenosine/nmr/bmse000061/spectra_png/1H_2/00.png "Spectral image" ? bmse000061 1 2 standards/adenosine/nmr/bmse000061/spectra_png/1H_2/01.png "Spectral image" ? bmse000061 1 2 standards/adenosine/nmr/bmse000061/spectra_png/1H_2/02.png "Spectral image" ? bmse000061 1 3 standards/adenosine/nmr/bmse000061/1H/* "Time-domain (raw spectral data)" ? bmse000061 1 3 standards/adenosine/nmr/bmse000061/spectra_png/1H/00.png "Spectral image" ? bmse000061 1 3 standards/adenosine/nmr/bmse000061/spectra_png/1H/01.png "Spectral image" ? bmse000061 1 3 standards/adenosine/nmr/bmse000061/spectra_png/1H/02.png "Spectral image" ? bmse000061 1 4 standards/adenosine/nmr/bmse000061/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000061 1 4 standards/adenosine/nmr/bmse000061/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000061 1 5 standards/adenosine/nmr/bmse000061/13C/* "Time-domain (raw spectral data)" ? bmse000061 1 5 standards/adenosine/nmr/bmse000061/spectra_png/13C/00.png "Spectral image" ? bmse000061 1 5 standards/adenosine/nmr/bmse000061/spectra_png/13C/01.png "Spectral image" ? bmse000061 1 6 standards/adenosine/nmr/bmse000061/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000061 1 6 standards/adenosine/nmr/bmse000061/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000061 1 6 standards/adenosine/nmr/bmse000061/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000061 1 7 standards/adenosine/nmr/bmse000061/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000061 1 7 standards/adenosine/nmr/bmse000061/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000061 1 7 standards/adenosine/nmr/bmse000061/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000061 1 8 standards/adenosine/nmr/bmse000061/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000061 1 8 standards/adenosine/nmr/bmse000061/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000061 1 8 standards/adenosine/nmr/bmse000061/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000061 1 9 standards/adenosine/nmr/bmse000061/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000061 1 9 standards/adenosine/nmr/bmse000061/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000061 1 9 standards/adenosine/nmr/bmse000061/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000061 1 10 standards/adenosine/nmr/bmse000061/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000061 1 10 standards/adenosine/nmr/bmse000061/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000061 1 11 standards/adenosine/nmr/bmse000061/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000061 1 11 standards/adenosine/nmr/bmse000061/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000061 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 bmse000061 _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 ? ? ? bmse000061 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000061 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 bmse000061 _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 bmse000061 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000061 1 3 "1D 1H" 1 $sample_1 bmse000061 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000061 1 5 "1D 13C" 1 $sample_1 bmse000061 1 6 "1D DEPT90" 1 $sample_1 bmse000061 1 7 "1D DEPT135" 1 $sample_1 bmse000061 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000061 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000061 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000061 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000061 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 ? ? bmse000061 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 13 155.3 ? ? 1 ? ? ? C1 ? bmse000061 1 2 1 1 1 C2 C 13 143.36 ? ? 1 ? ? ? C2 ? bmse000061 1 3 1 1 1 C3 C 13 64.27 ? ? 1 ? ? ? C3 ? bmse000061 1 4 1 1 1 C4 C 13 121.9 ? ? 1 ? ? ? C4 ? bmse000061 1 5 1 1 1 C5 C 13 158.43 ? ? 1 ? ? ? C5 ? bmse000061 1 6 1 1 1 C6 C 13 151.2 ? ? 1 ? ? ? C6 ? bmse000061 1 7 1 1 1 C7 C 13 88.63 ? ? 1 ? ? ? C7 ? bmse000061 1 8 1 1 1 C8 C 13 73.42 ? ? 1 ? ? ? C8 ? bmse000061 1 9 1 1 1 C9 C 13 76.43 ? ? 1 ? ? ? C9 ? bmse000061 1 10 1 1 1 C10 C 13 91.07 ? ? 1 ? ? ? C10 ? bmse000061 1 11 1 1 1 H20 H 1 8.19 ? ? 1 ? ? ? H20 ? bmse000061 1 12 1 1 1 H21 H 1 8.31 ? ? 1 ? ? ? H21 ? bmse000061 1 13 1 1 1 H22 H 1 3.88 ? ? 1 ? ? ? H22 ? bmse000061 1 14 1 1 1 H23 H 1 3.88 ? ? 1 ? ? ? H23 ? bmse000061 1 15 1 1 1 H24 H 1 4.29 ? ? 1 ? ? ? H24 ? bmse000061 1 16 1 1 1 H25 H 1 4.43 ? ? 1 ? ? ? H25 ? bmse000061 1 17 1 1 1 H26 H 1 4.79 ? ? 1 ? ? ? H26 ? bmse000061 1 18 1 1 1 H27 H 1 6.05 ? ? 1 ? ? ? H27 ? bmse000061 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000061 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 0.5 mM' _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 ? ? bmse000061 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 ? ? bmse000061 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 ? ? bmse000061 1 2 ? ? bmse000061 1 3 ? ? bmse000061 1 4 ? ? bmse000061 1 5 ? ? bmse000061 1 6 ? ? bmse000061 1 7 ? ? bmse000061 1 8 ? ? bmse000061 1 9 ? ? bmse000061 1 10 ? ? bmse000061 1 11 ? ? bmse000061 1 12 ? ? bmse000061 1 13 ? ? bmse000061 1 14 ? ? bmse000061 1 15 ? ? bmse000061 1 16 ? ? bmse000061 1 17 ? ? bmse000061 1 18 ? ? bmse000061 1 19 ? ? bmse000061 1 20 ? ? bmse000061 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 1.13 ? Height bmse000061 1 2 0.81 ? Height bmse000061 1 3 0.59 ? Height bmse000061 1 4 0.62 ? Height bmse000061 1 5 0.34 ? Height bmse000061 1 6 0.40 ? Height bmse000061 1 7 0.37 ? Height bmse000061 1 8 0.37 ? Height bmse000061 1 9 0.16 ? Height bmse000061 1 10 0.43 ? Height bmse000061 1 11 0.42 ? Height bmse000061 1 12 0.15 ? Height bmse000061 1 13 0.23 ? Height bmse000061 1 14 0.23 ? Height bmse000061 1 15 0.48 ? Height bmse000061 1 16 0.45 ? Height bmse000061 1 17 0.45 ? Height bmse000061 1 18 0.45 ? Height bmse000061 1 19 0.24 ? Height bmse000061 1 20 0.23 ? Height bmse000061 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 8.3349 ? bmse000061 1 2 1 8.2493 ? bmse000061 1 3 1 6.0751 ? bmse000061 1 4 1 6.0626 ? bmse000061 1 5 1 4.4337 ? bmse000061 1 6 1 4.4271 ? bmse000061 1 7 1 4.4235 ? bmse000061 1 8 1 4.4168 ? bmse000061 1 9 1 4.3003 ? bmse000061 1 10 1 4.2940 ? bmse000061 1 11 1 4.2879 ? bmse000061 1 12 1 4.2817 ? bmse000061 1 13 1 3.9210 ? bmse000061 1 14 1 3.9156 ? bmse000061 1 15 1 3.8952 ? bmse000061 1 16 1 3.8898 ? bmse000061 1 17 1 3.8450 ? bmse000061 1 18 1 3.8379 ? bmse000061 1 19 1 3.8191 ? bmse000061 1 20 1 3.8121 ? bmse000061 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000061 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 ? ? bmse000061 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 ? ? bmse000061 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 ? ? bmse000061 2 2 ? ? bmse000061 2 3 ? ? bmse000061 2 4 ? ? bmse000061 2 5 ? ? bmse000061 2 6 ? ? bmse000061 2 7 ? ? bmse000061 2 8 ? ? bmse000061 2 9 ? ? bmse000061 2 10 ? ? bmse000061 2 11 ? ? bmse000061 2 12 ? ? bmse000061 2 13 ? ? bmse000061 2 14 ? ? bmse000061 2 15 ? ? bmse000061 2 16 ? ? bmse000061 2 17 ? ? bmse000061 2 18 ? ? bmse000061 2 19 ? ? bmse000061 2 20 ? ? bmse000061 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 1.12 ? Height bmse000061 2 2 0.82 ? Height bmse000061 2 3 0.60 ? Height bmse000061 2 4 0.63 ? Height bmse000061 2 5 0.35 ? Height bmse000061 2 6 0.43 ? Height bmse000061 2 7 0.38 ? Height bmse000061 2 8 0.37 ? Height bmse000061 2 9 0.17 ? Height bmse000061 2 10 0.45 ? Height bmse000061 2 11 0.44 ? Height bmse000061 2 12 0.15 ? Height bmse000061 2 13 0.24 ? Height bmse000061 2 14 0.24 ? Height bmse000061 2 15 0.48 ? Height bmse000061 2 16 0.46 ? Height bmse000061 2 17 0.45 ? Height bmse000061 2 18 0.45 ? Height bmse000061 2 19 0.25 ? Height bmse000061 2 20 0.23 ? Height bmse000061 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 8.3326 ? bmse000061 2 2 1 8.2438 ? bmse000061 2 3 1 6.0730 ? bmse000061 2 4 1 6.0605 ? bmse000061 2 5 1 4.4337 ? bmse000061 2 6 1 4.4270 ? bmse000061 2 7 1 4.4236 ? bmse000061 2 8 1 4.4168 ? bmse000061 2 9 1 4.3002 ? bmse000061 2 10 1 4.2941 ? bmse000061 2 11 1 4.2880 ? bmse000061 2 12 1 4.2816 ? bmse000061 2 13 1 3.9221 ? bmse000061 2 14 1 3.9166 ? bmse000061 2 15 1 3.8962 ? bmse000061 2 16 1 3.8908 ? bmse000061 2 17 1 3.8455 ? bmse000061 2 18 1 3.8385 ? bmse000061 2 19 1 3.8196 ? bmse000061 2 20 1 3.8127 ? bmse000061 2 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 bmse000061 _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 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 ? ? bmse000061 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 ? ? bmse000061 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 3 2 ? ? bmse000061 3 3 ? ? bmse000061 3 4 ? ? bmse000061 3 5 ? ? bmse000061 3 6 ? ? bmse000061 3 7 ? ? bmse000061 3 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 0.8 ? integration bmse000061 3 2 0.5 ? integration bmse000061 3 3 1 0.5 integration bmse000061 3 4 0.3 ? integration bmse000061 3 5 1 0.5 integration bmse000061 3 6 1 0.5 integration bmse000061 3 7 2 0.5 integration bmse000061 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 8.31 ? ? ? s bmse000061 3 2 1 8.19 ? ? ? s bmse000061 3 3 1 6.05 ? ? ? d bmse000061 3 4 1 4.79 ? ? ? t bmse000061 3 5 1 4.43 ? ? ? q bmse000061 3 6 1 4.29 ? ? ? q bmse000061 3 7 1 3.88 ? ? ? m bmse000061 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 ? ? 8.31 ? ? ? 1 1 1 1 H21 ? bmse000061 3 2 1 ? ? 8.19 ? ? ? 1 1 1 1 H20 ? bmse000061 3 3 1 ? ? 6.05 ? ? ? 1 1 1 1 H27 ? bmse000061 3 4 1 ? ? 4.79 ? ? ? 1 1 1 1 H26 ? bmse000061 3 5 1 ? ? 4.43 ? ? ? 1 1 1 1 H25 ? bmse000061 3 6 1 ? ? 4.29 ? ? ? 1 1 1 1 H24 ? bmse000061 3 7 1 ? ? 3.88 ? ? ? 1 1 1 1 H22 ? bmse000061 3 7 1 ? ? 3.88 ? ? ? 1 1 1 1 H23 ? bmse000061 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000061 3 2 ? ? bmse000061 3 3 ? ? bmse000061 3 4 ? ? bmse000061 3 5 ? ? bmse000061 3 6 ? ? bmse000061 3 7 ? ? bmse000061 3 8 ? ? bmse000061 3 9 ? ? bmse000061 3 10 ? ? bmse000061 3 11 ? ? bmse000061 3 12 ? ? bmse000061 3 13 ? ? bmse000061 3 14 ? ? bmse000061 3 15 ? ? bmse000061 3 16 ? ? bmse000061 3 17 ? ? bmse000061 3 18 ? ? bmse000061 3 19 ? ? bmse000061 3 20 ? ? bmse000061 3 21 ? ? bmse000061 3 22 ? ? bmse000061 3 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 42290 ? Height bmse000061 3 2 43527 ? Height bmse000061 3 3 20609 ? Height bmse000061 3 4 20903 ? Height bmse000061 3 5 32350 ? Height bmse000061 3 6 15991 ? Height bmse000061 3 7 11208 ? Height bmse000061 3 8 14442 ? Height bmse000061 3 9 12488 ? Height bmse000061 3 10 11752 ? Height bmse000061 3 11 6249 ? Height bmse000061 3 12 15672 ? Height bmse000061 3 13 15255 ? Height bmse000061 3 14 6052 ? Height bmse000061 3 15 6729 ? Height bmse000061 3 16 6835 ? Height bmse000061 3 17 15072 ? Height bmse000061 3 18 13942 ? Height bmse000061 3 19 13746 ? Height bmse000061 3 20 13595 ? Height bmse000061 3 21 6719 ? Height bmse000061 3 22 6385 ? Height bmse000061 3 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 8.292 ? bmse000061 3 2 1 8.165 ? bmse000061 3 3 1 6.043 ? bmse000061 3 4 1 6.027 ? bmse000061 3 5 1 4.773 ? bmse000061 3 6 1 4.760 ? bmse000061 3 7 1 4.434 ? bmse000061 3 8 1 4.425 ? bmse000061 3 9 1 4.422 ? bmse000061 3 10 1 4.413 ? bmse000061 3 11 1 4.301 ? bmse000061 3 12 1 4.294 ? bmse000061 3 13 1 4.285 ? bmse000061 3 14 1 4.278 ? bmse000061 3 15 1 3.938 ? bmse000061 3 16 1 3.931 ? bmse000061 3 17 1 3.906 ? bmse000061 3 18 1 3.899 ? bmse000061 3 19 1 3.853 ? bmse000061 3 20 1 3.844 ? bmse000061 3 21 1 3.820 ? bmse000061 3 22 1 3.812 ? bmse000061 3 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 bmse000061 _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 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 ? ? bmse000061 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 ? ? bmse000061 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 4 2 ? ? bmse000061 4 3 ? ? bmse000061 4 4 ? ? bmse000061 4 5 ? ? bmse000061 4 6 ? ? bmse000061 4 7 ? ? bmse000061 4 8 ? ? bmse000061 4 9 ? ? bmse000061 4 10 ? ? bmse000061 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 1 158.43 ? ? ? ? bmse000061 4 2 1 155.3 ? ? ? ? bmse000061 4 3 1 151.2 ? ? ? ? bmse000061 4 4 1 143.36 ? ? ? ? bmse000061 4 5 1 121.9 ? ? ? ? bmse000061 4 6 1 91.07 ? ? ? ? bmse000061 4 7 1 88.63 ? ? ? ? bmse000061 4 8 1 76.43 ? ? ? ? bmse000061 4 9 1 73.42 ? ? ? ? bmse000061 4 10 1 64.27 ? ? ? ? bmse000061 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 ? ? 158.43 ? ? ? 1 1 1 1 C5 ? bmse000061 4 2 1 ? ? 155.3 ? ? ? 1 1 1 1 C1 ? bmse000061 4 3 1 ? ? 151.2 ? ? ? 1 1 1 1 C6 ? bmse000061 4 4 1 ? ? 143.36 ? ? ? 1 1 1 1 C2 ? bmse000061 4 5 1 ? ? 121.9 ? ? ? 1 1 1 1 C4 ? bmse000061 4 6 1 ? ? 91.07 ? ? ? 1 1 1 1 C10 ? bmse000061 4 7 1 ? ? 88.63 ? ? ? 1 1 1 1 C7 ? bmse000061 4 8 1 ? ? 76.43 ? ? ? 1 1 1 1 C9 ? bmse000061 4 9 1 ? ? 73.42 ? ? ? 1 1 1 1 C8 ? bmse000061 4 10 1 ? ? 64.27 ? ? ? 1 1 1 1 C3 ? bmse000061 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000061 4 2 ? ? bmse000061 4 3 ? ? bmse000061 4 4 ? ? bmse000061 4 5 ? ? bmse000061 4 6 ? ? bmse000061 4 7 ? ? bmse000061 4 8 ? ? bmse000061 4 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 25780238 ? Height bmse000061 4 2 9516708 ? Height bmse000061 4 3 22879992 ? Height bmse000061 4 4 35948340 ? Height bmse000061 4 5 35962472 ? Height bmse000061 4 6 38124148 ? Height bmse000061 4 7 36452260 ? Height bmse000061 4 8 31589822 ? Height bmse000061 4 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 1 155.231 ? bmse000061 4 2 1 151.118 ? bmse000061 4 3 1 143.289 ? bmse000061 4 4 1 91.056 ? bmse000061 4 5 1 88.561 ? bmse000061 4 6 1 76.417 ? bmse000061 4 7 1 73.374 ? bmse000061 4 8 1 64.234 ? bmse000061 4 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 bmse000061 _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 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 ? ? bmse000061 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 ? ? bmse000061 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 5 2 ? ? bmse000061 5 3 ? ? bmse000061 5 4 ? ? bmse000061 5 5 ? ? bmse000061 5 6 ? ? bmse000061 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 1 155.3 ? ? ? ? bmse000061 5 2 1 143.35 ? ? ? ? bmse000061 5 3 1 91.07 ? ? ? ? bmse000061 5 4 1 88.63 ? ? ? ? bmse000061 5 5 1 76.42 ? ? ? ? bmse000061 5 6 1 73.41 ? ? ? ? bmse000061 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 ? ? 155.3 ? ? ? 1 1 1 1 C1 ? bmse000061 5 2 1 ? ? 143.35 ? ? ? 1 1 1 1 C2 ? bmse000061 5 3 1 ? ? 91.07 ? ? ? 1 1 1 1 C10 ? bmse000061 5 4 1 ? ? 88.63 ? ? ? 1 1 1 1 C7 ? bmse000061 5 5 1 ? ? 76.42 ? ? ? 1 1 1 1 C9 ? bmse000061 5 6 1 ? ? 73.41 ? ? ? 1 1 1 1 C8 ? bmse000061 5 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 bmse000061 _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 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 ? ? bmse000061 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 ? ? bmse000061 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 6 2 ? ? bmse000061 6 3 ? ? bmse000061 6 4 ? ? bmse000061 6 5 ? ? bmse000061 6 6 ? ? bmse000061 6 7 ? ? bmse000061 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 1 155.3 ? positive ? ? bmse000061 6 2 1 143.35 ? positive ? ? bmse000061 6 3 1 91.07 ? positive ? ? bmse000061 6 4 1 88.63 ? positive ? ? bmse000061 6 5 1 76.43 ? positive ? ? bmse000061 6 6 1 73.42 ? positive ? ? bmse000061 6 7 1 64.27 ? negative ? ? bmse000061 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 ? ? 155.3 ? ? ? 1 1 1 1 C1 ? bmse000061 6 2 1 ? ? 143.35 ? ? ? 1 1 1 1 C2 ? bmse000061 6 3 1 ? ? 91.07 ? ? ? 1 1 1 1 C10 ? bmse000061 6 4 1 ? ? 88.63 ? ? ? 1 1 1 1 C7 ? bmse000061 6 5 1 ? ? 76.43 ? ? ? 1 1 1 1 C9 ? bmse000061 6 6 1 ? ? 73.42 ? ? ? 1 1 1 1 C8 ? bmse000061 6 7 1 ? ? 64.27 ? ? ? 1 1 1 1 C3 ? bmse000061 6 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 bmse000061 _Spectral_peak_list.ID 7 _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 ? ? bmse000061 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000061 7 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 ? ? bmse000061 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 7 2 ? ? bmse000061 7 3 ? ? bmse000061 7 4 ? ? bmse000061 7 5 ? ? bmse000061 7 6 ? ? bmse000061 7 7 ? ? bmse000061 7 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 8.31 ? ? ? 1JCH bmse000061 7 1 2 143.23 ? ? ? 1JCH bmse000061 7 2 1 6.05 ? ? ? 1JCH bmse000061 7 2 2 91.03 ? ? ? 1JCH bmse000061 7 3 1 4.29 ? ? ? 1JCH bmse000061 7 3 2 88.59 ? ? ? 1JCH bmse000061 7 4 1 4.78 ? ? ? 1JCH bmse000061 7 4 2 76.4 ? ? ? 1JCH bmse000061 7 5 1 4.43 ? ? ? 1JCH bmse000061 7 5 2 73.38 ? ? ? 1JCH bmse000061 7 6 1 3.91 ? ? ? 1JCH bmse000061 7 6 2 64.26 ? ? ? 1JCH bmse000061 7 7 1 3.84 ? ? ? 1JCH bmse000061 7 7 2 64.26 ? ? ? 1JCH bmse000061 7 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 ? ? 8.31 ? ? ? 1 1 1 1 H21 ? bmse000061 7 1 2 ? ? 143.23 ? ? ? 1 1 1 1 C2 ? bmse000061 7 2 1 ? ? 6.05 ? ? ? 1 1 1 1 H27 ? bmse000061 7 2 2 ? ? 91.03 ? ? ? 1 1 1 1 C10 ? bmse000061 7 3 1 ? ? 4.29 ? ? ? 1 1 1 1 H24 ? bmse000061 7 3 2 ? ? 88.59 ? ? ? 1 1 1 1 C7 ? bmse000061 7 4 1 ? ? 4.78 ? ? ? 1 1 1 1 H26 ? bmse000061 7 4 2 ? ? 76.4 ? ? ? 1 1 1 1 C9 ? bmse000061 7 5 1 ? ? 4.43 ? ? ? 1 1 1 1 H25 ? bmse000061 7 5 2 ? ? 73.38 ? ? ? 1 1 1 1 C8 ? bmse000061 7 6 1 ? ? 3.91 ? ? ? 1 1 1 1 H22 ? bmse000061 7 6 1 ? ? 3.91 ? ? ? 1 1 1 1 H23 ? bmse000061 7 6 2 ? ? 64.26 ? ? ? 1 1 1 1 C3 ? bmse000061 7 7 1 ? ? 3.84 ? ? ? 1 1 1 1 H22 ? bmse000061 7 7 1 ? ? 3.84 ? ? ? 1 1 1 1 H23 ? bmse000061 7 7 2 ? ? 64.26 ? ? ? 1 1 1 1 C3 ? bmse000061 7 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 bmse000061 _Spectral_peak_list.ID 8 _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 ? ? bmse000061 8 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000061 8 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 ? ? bmse000061 8 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 8 2 ? ? bmse000061 8 3 ? ? bmse000061 8 4 ? ? bmse000061 8 5 ? ? bmse000061 8 6 ? ? bmse000061 8 7 ? ? bmse000061 8 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 6.05 ? ? ? LR bmse000061 8 1 2 151.15 ? ? ? LR bmse000061 8 2 1 6.05 ? ? ? LR bmse000061 8 2 2 143.25 ? ? ? LR bmse000061 8 3 1 6.05 ? ? ? LR bmse000061 8 3 2 76.3 ? ? ? LR bmse000061 8 4 1 8.2 ? ? ? LR bmse000061 8 4 2 158.43 ? ? ? LR bmse000061 8 5 1 8.2 ? ? ? LR bmse000061 8 5 2 151.11 ? ? ? LR bmse000061 8 6 1 8.31 ? ? ? LR bmse000061 8 6 2 151.17 ? ? ? LR bmse000061 8 7 1 8.31 ? ? ? LR bmse000061 8 7 2 121.84 ? ? ? LR bmse000061 8 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 ? ? 6.05 ? ? ? 1 1 1 1 H27 ? bmse000061 8 1 2 ? ? 151.15 ? ? ? 1 1 1 1 C6 ? bmse000061 8 2 1 ? ? 6.05 ? ? ? 1 1 1 1 H27 ? bmse000061 8 2 2 ? ? 143.25 ? ? ? 1 1 1 1 C2 ? bmse000061 8 3 1 ? ? 6.05 ? ? ? 1 1 1 1 H27 ? bmse000061 8 3 2 ? ? 76.3 ? ? ? 1 1 1 1 C9 ? bmse000061 8 4 1 ? ? 8.2 ? ? ? 1 1 1 1 H20 ? bmse000061 8 4 2 ? ? 158.43 ? ? ? 1 1 1 1 C5 ? bmse000061 8 5 1 ? ? 8.2 ? ? ? 1 1 1 1 H20 ? bmse000061 8 5 2 ? ? 151.11 ? ? ? 1 1 1 1 C6 ? bmse000061 8 6 1 ? ? 8.31 ? ? ? 1 1 1 1 H21 ? bmse000061 8 6 2 ? ? 151.17 ? ? ? 1 1 1 1 C6 ? bmse000061 8 7 1 ? ? 8.31 ? ? ? 1 1 1 1 H21 ? bmse000061 8 7 2 ? ? 121.84 ? ? ? 1 1 1 1 C4 ? bmse000061 8 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000061 _Spectral_peak_list.ID 9 _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 10 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _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 ? ? bmse000061 9 2 H 1 "Full H" ? 6493.50194331569 ? ? bmse000061 9 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 ? ? bmse000061 9 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000061 9 2 ? ? bmse000061 9 3 ? ? bmse000061 9 4 ? ? bmse000061 9 5 ? ? bmse000061 9 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 6.04 ? ? ? ? bmse000061 9 1 2 4.79 ? ? ? ? bmse000061 9 2 1 4.43 ? ? ? ? bmse000061 9 2 2 4.78 ? ? ? ? bmse000061 9 3 1 4.43 ? ? ? ? bmse000061 9 3 2 4.3 ? ? ? ? bmse000061 9 4 1 4.29 ? ? ? ? bmse000061 9 4 2 3.84 ? ? ? ? bmse000061 9 5 1 3.87 ? ? ? ? bmse000061 9 5 2 4.29 ? ? ? ? bmse000061 9 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 ? ? 6.04 ? ? ? 1 1 1 1 H27 ? bmse000061 9 1 2 ? ? 4.79 ? ? ? 1 1 1 1 H26 ? bmse000061 9 2 1 ? ? 4.43 ? ? ? 1 1 1 1 H25 ? bmse000061 9 2 2 ? ? 4.78 ? ? ? 1 1 1 1 H26 ? bmse000061 9 3 1 ? ? 4.43 ? ? ? 1 1 1 1 H25 ? bmse000061 9 3 2 ? ? 4.3 ? ? ? 1 1 1 1 H24 ? bmse000061 9 4 1 ? ? 4.29 ? ? ? 1 1 1 1 H24 ? bmse000061 9 4 2 ? ? 3.84 ? ? ? 1 1 1 1 H22 ? bmse000061 9 4 2 ? ? 3.84 ? ? ? 1 1 1 1 H23 ? bmse000061 9 5 1 ? ? 3.87 ? ? ? 1 1 1 1 ? ? bmse000061 9 5 2 ? ? 4.29 ? ? ? 1 1 1 1 H24 ? bmse000061 9 stop_ save_