data_bmse000061 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000061 _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.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.Format_type _Release.Format_version _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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000061 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000061 4 . . 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000061 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000061 6 . . 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000061 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000061 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000061 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000061 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000061 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000061 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000061 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000061 14 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000061 15 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000061 16 . . 2011-04-08 2006-02-23 update BMRB 'Removed empty _Peak_general_char loops and null rows' bmse000061 17 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000061 18 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000061 19 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000061 20 . . 2011-09-30 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000061 21 . . 2011-09-30 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000061 22 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from adenosine for database consistency' bmse000061 23 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000061 24 . . 2012-01-11 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000061 25 . . 2012-01-11 2006-02-23 update BMRB 'Updating or adding transitions and assignments - again' bmse000061 26 . . 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000061 27 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000061 28 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000061 29 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000061 30 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164908 to database loop' bmse000061 31 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000061 32 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000061 33 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000061 34 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000061 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 adenosine 1 $adenosine yes native no no bmse000061 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_adenosine _Entity.Sf_category entity _Entity.Sf_framecode adenosine _Entity.Entry_ID bmse000061 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $adenosine 'chemical synthesis' bmse000061 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000061.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000061.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000061 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C2 C 2.0000 -0.7375 1 bmse000061 1 C3 C 5.2619 -1.2375 2 bmse000061 1 C1 C 6.7523 2.4116 3 bmse000061 1 C5 C 3.7321 -1.7375 4 bmse000061 1 C8 C 2.8660 -2.2375 5 bmse000061 1 C9 C 3.7321 -0.7375 6 bmse000061 1 C4 C 5.9423 1.8252 7 bmse000061 1 C6 C 4.9917 2.1358 8 bmse000061 1 C7 C 4.4025 1.3278 9 bmse000061 1 C10 C 4.9889 0.5178 10 bmse000061 1 N11 N 2.8660 -3.2375 11 bmse000061 1 N12 N 2.0000 -1.7375 12 bmse000061 1 N13 N 2.8660 -0.2375 13 bmse000061 1 N14 N 4.6783 -2.0422 14 bmse000061 1 N15 N 4.6783 -0.4327 15 bmse000061 1 O16 O 7.6651 2.0032 16 bmse000061 1 O17 O 4.6844 3.0874 17 bmse000061 1 O18 O 3.4025 1.3296 18 bmse000061 1 O19 O 5.9405 0.8252 19 bmse000061 1 H22 H 1.4631 -0.4275 20 bmse000061 1 H23 H 5.8819 -1.2375 21 bmse000061 1 H20 H 7.0999 2.9250 22 bmse000061 1 H21 H 6.3070 2.8430 23 bmse000061 1 H24 H 6.4942 1.5427 24 bmse000061 1 H25 H 5.4309 2.5735 25 bmse000061 1 H26 H 4.1220 1.8807 26 bmse000061 1 H27 H 5.4266 0.0786 27 bmse000061 1 H28 H 2.3291 -3.5475 28 bmse000061 1 H29 H 3.4030 -3.5475 29 bmse000061 1 H30 H 8.1673 2.3668 30 bmse000061 1 H31 H 5.1000 3.5475 31 bmse000061 1 H32 H 3.0935 1.8670 32 bmse000061 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000061 1 C3 C2 BMRB bmse000061 1 C1 C3 BMRB bmse000061 1 C5 C4 BMRB bmse000061 1 C8 C5 BMRB bmse000061 1 C9 C6 BMRB bmse000061 1 C4 C7 BMRB bmse000061 1 C6 C8 BMRB bmse000061 1 C7 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 H22 H20 BMRB bmse000061 1 H23 H21 BMRB bmse000061 1 H20 H22 BMRB bmse000061 1 H21 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 C2 C2 ALATIS bmse000061 1 C3 C3 ALATIS bmse000061 1 C1 C1 ALATIS bmse000061 1 C5 C5 ALATIS bmse000061 1 C8 C8 ALATIS bmse000061 1 C9 C9 ALATIS bmse000061 1 C4 C4 ALATIS bmse000061 1 C6 C6 ALATIS bmse000061 1 C7 C7 ALATIS bmse000061 1 C10 C10 ALATIS bmse000061 1 N11 N11 ALATIS bmse000061 1 N12 N12 ALATIS bmse000061 1 N13 N13 ALATIS bmse000061 1 N14 N14 ALATIS bmse000061 1 N15 N15 ALATIS bmse000061 1 O16 O16 ALATIS bmse000061 1 O17 O17 ALATIS bmse000061 1 O18 O18 ALATIS bmse000061 1 O19 O19 ALATIS bmse000061 1 H22 H22 ALATIS bmse000061 1 H23 H23 ALATIS bmse000061 1 H20 H20 ALATIS bmse000061 1 H21 H21 ALATIS bmse000061 1 H24 H24 ALATIS bmse000061 1 H25 H25 ALATIS bmse000061 1 H26 H26 ALATIS bmse000061 1 H27 H27 ALATIS bmse000061 1 H28 H28 ALATIS bmse000061 1 H29 H29 ALATIS bmse000061 1 H30 H30 ALATIS bmse000061 1 H31 H31 ALATIS bmse000061 1 H32 H32 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C2 N12 bmse000061 1 2 covalent SING C2 N13 bmse000061 1 3 covalent SING C2 H22 bmse000061 1 4 covalent DOUB C3 N14 bmse000061 1 5 covalent SING C3 N15 bmse000061 1 6 covalent SING C3 H23 bmse000061 1 7 covalent SING C4 C1 bmse000061 1 8 covalent SING C1 O16 bmse000061 1 9 covalent SING C1 H20 bmse000061 1 10 covalent SING C1 H21 bmse000061 1 11 covalent DOUB C5 C8 bmse000061 1 12 covalent SING C5 C9 bmse000061 1 13 covalent SING C5 N14 bmse000061 1 14 covalent SING C8 N11 bmse000061 1 15 covalent SING C8 N12 bmse000061 1 16 covalent DOUB C9 N13 bmse000061 1 17 covalent SING C9 N15 bmse000061 1 18 covalent SING C4 C6 bmse000061 1 19 covalent SING C4 O19 bmse000061 1 20 covalent SING C4 H24 bmse000061 1 21 covalent SING C6 C7 bmse000061 1 22 covalent SING C6 O17 bmse000061 1 23 covalent SING C6 H25 bmse000061 1 24 covalent SING C7 C10 bmse000061 1 25 covalent SING C7 O18 bmse000061 1 26 covalent SING C7 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000061 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000061 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000061 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000061 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000061 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000061 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000061 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000061 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000061 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000061 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000061 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000061 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000061 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000061 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000061 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000061 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000061 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000061 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000061 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000061 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000061 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000061 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000061 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000061 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000061 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000061 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000061 1 11 00.png image/png nmr/set04/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000061 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 155.3 1 C1 bmse000061 1 2 1 1 1 C3 C 13 143.36 1 C2 bmse000061 1 3 1 1 1 C1 C 13 64.27 1 C3 bmse000061 1 4 1 1 1 C5 C 13 121.9 1 C4 bmse000061 1 5 1 1 1 C8 C 13 158.43 1 C5 bmse000061 1 6 1 1 1 C9 C 13 151.2 1 C6 bmse000061 1 7 1 1 1 C4 C 13 88.63 1 C7 bmse000061 1 8 1 1 1 C6 C 13 73.42 1 C8 bmse000061 1 9 1 1 1 C7 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 H22 H 1 8.19 1 H20 bmse000061 1 12 1 1 1 H23 H 1 8.31 1 H21 bmse000061 1 13 1 1 1 H20 H 1 3.88 1 H22 bmse000061 1 14 1 1 1 H21 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.31 1 1 1 1 H23 bmse000061 3 2 1 8.19 1 1 1 1 H22 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 H20 bmse000061 3 7 1 3.88 1 1 1 1 H21 bmse000061 3 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 4 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 158.43 1 1 1 1 C8 bmse000061 4 2 1 155.3 1 1 1 1 C2 bmse000061 4 3 1 151.2 1 1 1 1 C9 bmse000061 4 4 1 143.36 1 1 1 1 C3 bmse000061 4 5 1 121.9 1 1 1 1 C5 bmse000061 4 6 1 91.07 1 1 1 1 C10 bmse000061 4 7 1 88.63 1 1 1 1 C4 bmse000061 4 8 1 76.43 1 1 1 1 C7 bmse000061 4 9 1 73.42 1 1 1 1 C6 bmse000061 4 10 1 64.27 1 1 1 1 C1 bmse000061 4 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.3 1 1 1 1 C2 bmse000061 5 2 1 143.35 1 1 1 1 C3 bmse000061 5 3 1 91.07 1 1 1 1 C10 bmse000061 5 4 1 88.63 1 1 1 1 C4 bmse000061 5 5 1 76.42 1 1 1 1 C7 bmse000061 5 6 1 73.41 1 1 1 1 C6 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 6 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.3 1 1 1 1 C2 bmse000061 6 2 1 143.35 1 1 1 1 C3 bmse000061 6 3 1 91.07 1 1 1 1 C10 bmse000061 6 4 1 88.63 1 1 1 1 C4 bmse000061 6 5 1 76.43 1 1 1 1 C7 bmse000061 6 6 1 73.42 1 1 1 1 C6 bmse000061 6 7 1 64.27 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 7 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.31 1 1 1 1 H23 bmse000061 7 1 2 143.23 1 1 1 1 C3 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 C4 bmse000061 7 4 1 4.78 1 1 1 1 H26 bmse000061 7 4 2 76.4 1 1 1 1 C7 bmse000061 7 5 1 4.43 1 1 1 1 H25 bmse000061 7 5 2 73.38 1 1 1 1 C6 bmse000061 7 6 1 3.91 1 1 1 1 H20 bmse000061 7 6 1 3.91 1 1 1 1 H21 bmse000061 7 6 2 64.26 1 1 1 1 C1 bmse000061 7 7 1 3.84 1 1 1 1 H20 bmse000061 7 7 1 3.84 1 1 1 1 H21 bmse000061 7 7 2 64.26 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 8 stop_ loop_ _Peak.ID _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.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.Val _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.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 C9 bmse000061 8 2 1 6.05 1 1 1 1 H27 bmse000061 8 2 2 143.25 1 1 1 1 C3 bmse000061 8 3 1 6.05 1 1 1 1 H27 bmse000061 8 3 2 76.3 1 1 1 1 C7 bmse000061 8 4 1 8.2 1 1 1 1 H22 bmse000061 8 4 2 158.43 1 1 1 1 C8 bmse000061 8 5 1 8.2 1 1 1 1 H22 bmse000061 8 5 2 151.11 1 1 1 1 C9 bmse000061 8 6 1 8.31 1 1 1 1 H23 bmse000061 8 6 2 151.17 1 1 1 1 C9 bmse000061 8 7 1 8.31 1 1 1 1 H23 bmse000061 8 7 2 121.84 1 1 1 1 C5 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000061 9 stop_ loop_ _Peak.ID _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.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.Val _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.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 H20 bmse000061 9 4 2 3.84 1 1 1 1 H21 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_