data_bmse000098 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000098 _Entry.Title inosine _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 inosine 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 Qiu Cui ? ? ? bmse000098 2 Ian Lewis ? ? ? bmse000098 3 Mark Anderson ? E. ? bmse000098 4 John Markley ? L. ? bmse000098 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 bmse000098 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000098 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000098 "1H chemical shifts" 10 bmse000098 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" bmse000098 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000098 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000098 4 2007-10-30 2007-10-30 update BMRB "Updated atom nomenclature" bmse000098 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000098 6 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000098 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000098 8 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000098 9 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000098 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000098 11 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000098 12 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000098 13 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000098 14 2010-12-01 2010-12-01 update BMRB "Fixed chem_comp formula - was C10 C10 N4 H12" bmse000098 15 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000098 16 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000098 17 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000098 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000098 19 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000098 20 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000098 21 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000098 22 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from inosine for database consistency" bmse000098 23 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000098 24 2012-07-19 2012-07-19 update BMRB "removed existing spectral peaks" bmse000098 25 2012-07-19 2012-07-19 update BMRB "Updating transitions; fixed peak description" bmse000098 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000098 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164937 to database loop" bmse000098 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000098 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000098 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000098 _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. ? bmse000098 1 2 T. Barrett T. ? ? bmse000098 1 3 D. Benson D. A. ? bmse000098 1 4 S. Bryant S. H. ? bmse000098 1 5 K. Canese K. ? ? bmse000098 1 6 V. Chetvenin V. ? ? bmse000098 1 7 D. Church D. M. ? bmse000098 1 8 M. DiCuccio M. ? ? bmse000098 1 9 R. Edgar R. ? ? bmse000098 1 10 S. Federhen S. ? ? bmse000098 1 11 L. Geer L. Y. ? bmse000098 1 12 W. Helmberg W. ? ? bmse000098 1 13 Y. Kapustin Y. ? ? bmse000098 1 14 D. Kenton D. L. ? bmse000098 1 15 O. Khovayko O. ? ? bmse000098 1 16 D. Lipman D. J. ? bmse000098 1 17 T. Madden T. L. ? bmse000098 1 18 D. Maglott D. R. ? bmse000098 1 19 J. Ostell J. ? ? bmse000098 1 20 K. Pruitt K. D. ? bmse000098 1 21 G. Schuler G. D. ? bmse000098 1 22 L. Schriml L. M. ? bmse000098 1 23 E. Sequeira E. ? ? bmse000098 1 24 S. Sherry S. T. ? bmse000098 1 25 K. Sirotkin K. ? ? bmse000098 1 26 A. Souvorov A. ? ? bmse000098 1 27 G. Starchenko G. ? ? bmse000098 1 28 T. Suzek T. O. ? bmse000098 1 29 R. Tatusov R. ? ? bmse000098 1 30 T. Tatusova T. A. ? bmse000098 1 31 L. Bagner L. ? ? bmse000098 1 32 E. Yaschenko E. ? ? bmse000098 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000098 _Assembly.ID 1 _Assembly.Name Inosine _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 inosine 1 $inosine yes native no no . . . bmse000098 1 stop_ save_ save_inosine _Entity.Sf_category entity _Entity.Sf_framecode inosine _Entity.Entry_ID bmse000098 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name inosine _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 bmse000098 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 bmse000098 _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 $inosine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000098 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 bmse000098 _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 $inosine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000098 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000098 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Inosine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000098 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/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 H12 N4 O5' _Chem_comp.Formula_weight 268.22608 _Chem_comp.Formula_mono_iso_wt_nat 268.0807695165 _Chem_comp.Formula_mono_iso_wt_13C 278.1143178945 _Chem_comp.Formula_mono_iso_wt_15N 272.0689090893 _Chem_comp.Formula_mono_iso_wt_13C_15N 282.1024574673 _Chem_comp.Image_file_name standards/inosine/lit/3588.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/inosine/lit/3588.mol _Chem_comp.Struct_file_format ? _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 Pantholic-L synonym bmse000098 1 Inosine synonym bmse000098 1 Panholic-L synonym bmse000098 1 9-beta-D-Ribofuranosylhypoxanthine synonym bmse000098 1 "Inosina [INN-Spanish]" synonym bmse000098 1 "beta-D-Ribofuranoside, hypoxanthine-9" synonym bmse000098 1 "Hypoxanthine, 9-beta-D-ribofuranosyl-" synonym bmse000098 1 "Hypoxanthine riboside" synonym bmse000098 1 "INO 495" synonym bmse000098 1 INOSINE synonym bmse000098 1 Oxiamin synonym bmse000098 1 "Inosinum [INN-Latin]" synonym bmse000098 1 Ribonosine synonym bmse000098 1 Atorel synonym bmse000098 1 Trophicardyl synonym bmse000098 1 "Hypoxanthine ribonucleoside" synonym bmse000098 1 "Hypoxanthine D-riboside" synonym bmse000098 1 beta-Inosine synonym bmse000098 1 Selfer synonym bmse000098 1 Hypoxanthosine synonym bmse000098 1 HXR synonym bmse000098 1 "Hypoxanthine nucleoside" synonym bmse000098 1 INO synonym bmse000098 1 "Inosine [INN:JAN]" synonym bmse000098 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 inosine PUBCHEM_IUPAC_NAME bmse000098 1 inosine PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000098 1 inosine PUBCHEM_IUPAC_OPENEYE_NAME bmse000098 1 inosine PUBCHEM_IUPAC_CAS_NAME bmse000098 1 inosine PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000098 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O bmse000098 1 isotoopic C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O bmse000098 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 O1 O 5.3548 3.2384 ? ? ? ? bmse000098 1 O2 O 6.7485 -0.3550 ? ? ? ? bmse000098 1 O3 O 6.7523 1.8206 ? ? ? ? bmse000098 1 O4 O 4.4025 0.7369 ? ? ? ? bmse000098 1 O5 O 2.8660 -3.8284 ? ? ? ? bmse000098 1 N6 N 4.6783 -1.0237 ? ? ? ? bmse000098 1 N7 N 2.8660 -0.8284 ? ? ? ? bmse000098 1 N8 N 2.0000 -2.3284 ? ? ? ? bmse000098 1 N9 N 4.6783 -2.6332 ? ? ? ? bmse000098 1 C10 C 4.6844 2.4965 ? ? ? ? bmse000098 1 C11 C 4.9889 -0.0732 ? ? ? ? bmse000098 1 C12 C 4.9917 1.5449 ? ? ? ? bmse000098 1 C13 C 5.9405 0.2342 ? ? ? ? bmse000098 1 C14 C 5.9423 1.2342 ? ? ? ? bmse000098 1 C15 C 3.7321 -1.3284 ? ? ? ? bmse000098 1 C16 C 2.8660 -2.8284 ? ? ? ? bmse000098 1 C17 C 3.7321 -2.3284 ? ? ? ? bmse000098 1 C18 C 2.0000 -1.3284 ? ? ? ? bmse000098 1 C19 C 5.2619 -1.8284 ? ? ? ? bmse000098 1 H20 H 5.1642 3.8284 ? ? ? ? bmse000098 1 H21 H 7.3154 -0.1038 ? ? ? ? bmse000098 1 H22 H 7.3182 1.5674 ? ? ? ? bmse000098 1 H23 H 2.8660 -0.2084 ? ? ? ? bmse000098 1 H24 H 4.3035 2.9857 ? ? ? ? bmse000098 1 H25 H 4.1364 2.2063 ? ? ? ? bmse000098 1 H26 H 5.4266 -0.5123 ? ? ? ? bmse000098 1 H27 H 4.3795 1.6429 ? ? ? ? bmse000098 1 H28 H 6.4934 0.5147 ? ? ? ? bmse000098 1 H29 H 5.8463 1.8467 ? ? ? ? bmse000098 1 H30 H 1.4631 -1.0184 ? ? ? ? bmse000098 1 H31 H 5.8819 -1.8284 ? ? ? ? bmse000098 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 BMRB bmse000098 1 O2 O2 BMRB bmse000098 1 O3 O3 BMRB bmse000098 1 O4 O4 BMRB bmse000098 1 O5 O5 BMRB bmse000098 1 N6 N6 BMRB bmse000098 1 N7 N7 BMRB bmse000098 1 N8 N8 BMRB bmse000098 1 N9 N9 BMRB bmse000098 1 C10 C10 BMRB bmse000098 1 C11 C11 BMRB bmse000098 1 C12 C12 BMRB bmse000098 1 C13 C13 BMRB bmse000098 1 C14 C14 BMRB bmse000098 1 C15 C15 BMRB bmse000098 1 C16 C16 BMRB bmse000098 1 C17 C17 BMRB bmse000098 1 C18 C18 BMRB bmse000098 1 C19 C19 BMRB bmse000098 1 H20 H20 BMRB bmse000098 1 H21 H21 BMRB bmse000098 1 H22 H22 BMRB bmse000098 1 H23 H23 BMRB bmse000098 1 H24 H24 BMRB bmse000098 1 H25 H25 BMRB bmse000098 1 H26 H26 BMRB bmse000098 1 H27 H27 BMRB bmse000098 1 H28 H28 BMRB bmse000098 1 H29 H29 BMRB bmse000098 1 H30 H30 BMRB bmse000098 1 H31 H31 BMRB bmse000098 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 SING O1 C10 ? bmse000098 1 2 covalent SING O1 H20 ? bmse000098 1 3 covalent SING C13 O2 ? bmse000098 1 4 covalent SING O2 H21 ? bmse000098 1 5 covalent SING C14 O3 ? bmse000098 1 6 covalent SING O3 H22 ? bmse000098 1 7 covalent SING O4 C11 ? bmse000098 1 8 covalent SING O4 C12 ? bmse000098 1 9 covalent DOUB O5 C16 ? bmse000098 1 10 covalent SING C11 N6 ? bmse000098 1 11 covalent SING N6 C15 ? bmse000098 1 12 covalent SING N6 C19 ? bmse000098 1 13 covalent SING N7 C15 ? bmse000098 1 14 covalent SING N7 C18 ? bmse000098 1 15 covalent SING N7 H23 ? bmse000098 1 16 covalent SING N8 C16 ? bmse000098 1 17 covalent DOUB N8 C18 ? bmse000098 1 18 covalent SING N9 C17 ? bmse000098 1 19 covalent DOUB N9 C19 ? bmse000098 1 20 covalent SING C12 C10 ? bmse000098 1 21 covalent SING C10 H24 ? bmse000098 1 22 covalent SING C10 H25 ? bmse000098 1 23 covalent SING C11 C13 ? bmse000098 1 24 covalent SING C11 H26 ? bmse000098 1 25 covalent SING C12 C14 ? bmse000098 1 26 covalent SING C12 H27 ? bmse000098 1 27 covalent SING C13 C14 ? bmse000098 1 28 covalent SING C13 H28 ? bmse000098 1 29 covalent SING C14 H29 ? bmse000098 1 30 covalent DOUB C15 C17 ? bmse000098 1 31 covalent SING C16 C17 ? bmse000098 1 32 covalent SING C18 H30 ? bmse000098 1 33 covalent SING C19 H31 ? bmse000098 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 85164937 sid ? Inosine ? "matching entry" ? bmse000098 1 no PubChem 148876 sid ? Inosine ? "matching entry" ? bmse000098 1 no PubChem 6021 cid ? Inosine ? "matching entry" ? bmse000098 1 no PubChem 3588 sid ? Inosine ? "matching entry" ? bmse000098 1 no KEGG C00294 "compound ID" ? Inosine ? "matching entry" ? bmse000098 1 no "CAS Registry" 12712-98-0 "registry number" ? Inosine ? "matching entry" ? bmse000098 1 no "CAS Registry" 132953-54-9 "registry number" ? Inosine ? "matching entry" ? bmse000098 1 no "CAS Registry" 28861-88-3 "registry number" ? Inosine ? "matching entry" ? bmse000098 1 no "CAS Registry" 4181-51-5 "registry number" ? Inosine ? "matching entry" ? bmse000098 1 no "CAS Registry" 58-63-9 "registry number" ? Inosine ? "matching entry" ? bmse000098 1 no CHEBI 17596 ? ? Inosine ? "matching entry" ? bmse000098 1 no EINECS 200-390-4 ? ? Inosine ? "matching entry" ? bmse000098 1 no NSC 20262 ? ? Inosine ? "matching entry" ? bmse000098 1 no PDB NOS "Chemical Component" ? Inosine ? "matching entry" ? bmse000098 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 bmse000098 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000098 _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 Inosine "natural abundance" 1 $inosine ? Solute Saturated ? ? 1 ? Sigma inosine i4125 bmse000098 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000098 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000098 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000098 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000098 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000098 _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 Inosine "natural abundance" 1 $inosine ? Solute 0.5 ? ? 1 ? Sigma inosine i4125 bmse000098 2 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000098 2 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000098 2 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000098 2 5 DSS ? 1 ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000098 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000098 _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 Inosine "natural abundance" 1 $inosine ? Solute 2.0 ? ? 1 ? Sigma inosine i4125 bmse000098 3 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000098 3 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000098 3 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000098 3 5 DSS ? 1 ? ? Reference 10 ? ? uM ? ? ? ? bmse000098 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 bmse000098 _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 bmse000098 1 temperature 298 ? K bmse000098 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000098 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000098 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000098 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000098 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000098 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000098 2 Processing bmse000098 2 "Data analysis" bmse000098 2 "Peak picking" bmse000098 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000098 _Software.ID 3 _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" ? ? bmse000098 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000098 3 Processing bmse000098 3 "Data analysis" bmse000098 3 "Peak picking" bmse000098 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000098 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000098 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000098 _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 2 $Bruker_DMX_500 ? ? bmse000098 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_500 ? ? bmse000098 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000098 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/inosine/nmr/bmse000098/1H.5/* "Time-domain (raw spectral data)" ? bmse000098 1 1 standards/inosine/nmr/bmse000098/spectra_png/1H.5/00.png "Spectral image" ? bmse000098 1 1 standards/inosine/nmr/bmse000098/spectra_png/1H.5/01.png "Spectral image" ? bmse000098 1 1 standards/inosine/nmr/bmse000098/spectra_png/1H.5/02.png "Spectral image" ? bmse000098 1 2 standards/inosine/nmr/bmse000098/1H_2/* "Time-domain (raw spectral data)" ? bmse000098 1 2 standards/inosine/nmr/bmse000098/spectra_png/1H_2/00.png "Spectral image" ? bmse000098 1 2 standards/inosine/nmr/bmse000098/spectra_png/1H_2/01.png "Spectral image" ? bmse000098 1 2 standards/inosine/nmr/bmse000098/spectra_png/1H_2/02.png "Spectral image" ? bmse000098 1 3 standards/inosine/nmr/bmse000098/1H/* "Time-domain (raw spectral data)" ? bmse000098 1 3 standards/inosine/nmr/bmse000098/peak_lists/1H.list "Peak lists" ? bmse000098 1 3 standards/inosine/nmr/bmse000098/spectra_png/1H.png "Spectral image" ? bmse000098 1 4 standards/inosine/nmr/bmse000098/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000098 1 4 standards/inosine/nmr/bmse000098/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000098 1 5 standards/inosine/nmr/bmse000098/13C/* "Time-domain (raw spectral data)" ? bmse000098 1 5 standards/inosine/nmr/bmse000098/peak_lists/13C.list "Peak lists" ? bmse000098 1 5 standards/inosine/nmr/bmse000098/spectra_png/13C.png "Spectral image" ? bmse000098 1 6 standards/inosine/nmr/bmse000098/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000098 1 6 standards/inosine/nmr/bmse000098/peak_lists/DEPT_90.list "Peak lists" ? bmse000098 1 6 standards/inosine/nmr/bmse000098/spectra_png/DEPT_90.png "Spectral image" ? bmse000098 1 7 standards/inosine/nmr/bmse000098/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000098 1 7 standards/inosine/nmr/bmse000098/peak_lists/DEPT_135.list "Peak lists" ? bmse000098 1 7 standards/inosine/nmr/bmse000098/spectra_png/DEPT_135.png "Spectral image" ? bmse000098 1 8 standards/inosine/nmr/bmse000098/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000098 1 8 standards/inosine/nmr/bmse000098/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000098 1 8 standards/inosine/nmr/bmse000098/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000098 1 8 standards/inosine/nmr/bmse000098/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000098 1 8 standards/inosine/nmr/bmse000098/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000098 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 bmse000098 _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 ? ? ? bmse000098 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000098 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 bmse000098 _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 bmse000098 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000098 1 3 "1D 1H" 1 $sample_1 bmse000098 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000098 1 5 "1D 13C" 1 $sample_1 bmse000098 1 6 "1D DEPT90" 1 $sample_1 bmse000098 1 7 "1D DEPT135" 1 $sample_1 bmse000098 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000098 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_3 ? ? bmse000098 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 C10 C 13 64.02 ? ? 1 ? ? ? C10 ? bmse000098 1 2 1 1 1 C11 C 13 91.113 ? ? 1 ? ? ? C11 ? bmse000098 1 3 1 1 1 C12 C 13 88.27 ? ? 1 ? ? ? C12 ? bmse000098 1 4 1 1 1 C13 C 13 76.776 ? ? 1 ? ? ? C13 ? bmse000098 1 5 1 1 1 C14 C 13 73.081 ? ? 1 ? ? ? C14 ? bmse000098 1 6 1 1 1 C15 C 13 151.077 ? ? 1 ? ? ? C15 TH bmse000098 1 7 1 1 1 C16 C 13 161.346 ? ? 1 ? ? ? C16 ? bmse000098 1 8 1 1 1 C17 C 13 126.857 ? ? 1 ? ? ? C17 TH bmse000098 1 9 1 1 1 C18 C 13 148.918 ? ? 4 ? ? ? C18 ? bmse000098 1 10 1 1 1 C18 C 13 142.882 ? ? 4 ? ? ? C18 ? bmse000098 1 11 1 1 1 C19 C 13 148.918 ? ? 4 ? ? ? C19 ? bmse000098 1 12 1 1 1 C19 C 13 142.882 ? ? 4 ? ? ? C19 ? bmse000098 1 13 1 1 1 H24 H 1 3.882 ? ? 1 ? ? ? H24 ? bmse000098 1 14 1 1 1 H25 H 1 3.882 ? ? 1 ? ? ? H25 ? bmse000098 1 15 1 1 1 H26 H 1 6.066 ? ? 1 ? ? ? H26 ? bmse000098 1 16 1 1 1 H27 H 1 4.278 ? ? 1 ? ? ? H27 ? bmse000098 1 17 1 1 1 H28 H 1 4.752 ? ? 1 ? ? ? H28 ? bmse000098 1 18 1 1 1 H29 H 1 4.439 ? ? 1 ? ? ? H29 ? bmse000098 1 19 1 1 1 H30 H 1 8.310 ? ? 4 ? ? ? H30 ? bmse000098 1 20 1 1 1 H30 H 1 8.189 ? ? 4 ? ? ? H30 ? bmse000098 1 21 1 1 1 H31 H 1 8.310 ? ? 4 ? ? ? H31 ? bmse000098 1 22 1 1 1 H31 H 1 8.189 ? ? 4 ? ? ? H31 ? bmse000098 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 bmse000098 _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 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 1 3 $software_3 ? ? bmse000098 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 ? ? bmse000098 1 2 ? ? bmse000098 1 3 ? ? bmse000098 1 4 ? ? bmse000098 1 5 ? ? bmse000098 1 6 ? ? bmse000098 1 7 ? ? bmse000098 1 8 ? ? bmse000098 1 9 ? ? bmse000098 1 10 ? ? bmse000098 1 11 ? ? bmse000098 1 12 ? ? bmse000098 1 13 ? ? bmse000098 1 14 ? ? bmse000098 1 15 ? ? bmse000098 1 16 ? ? bmse000098 1 17 ? ? bmse000098 1 18 ? ? bmse000098 1 19 ? ? bmse000098 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 192199 ? Height bmse000098 1 2 124706 ? Height bmse000098 1 3 88693 ? Height bmse000098 1 4 91938 ? Height bmse000098 1 5 53383 ? Height bmse000098 1 6 79058 ? Height bmse000098 1 7 59726 ? Height bmse000098 1 8 25516 ? Height bmse000098 1 9 69699 ? Height bmse000098 1 10 67887 ? Height bmse000098 1 11 24824 ? Height bmse000098 1 12 37545 ? Height bmse000098 1 13 37491 ? Height bmse000098 1 14 86274 ? Height bmse000098 1 15 81499 ? Height bmse000098 1 16 79437 ? Height bmse000098 1 17 78560 ? Height bmse000098 1 18 40033 ? Height bmse000098 1 19 39723 ? Height bmse000098 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 8.331 ? bmse000098 1 2 1 8.216 ? bmse000098 1 3 1 6.095 ? bmse000098 1 4 1 6.084 ? bmse000098 1 5 1 4.434 ? bmse000098 1 6 1 4.425 ? bmse000098 1 7 1 4.415 ? bmse000098 1 8 1 4.277 ? bmse000098 1 9 1 4.270 ? bmse000098 1 10 1 4.263 ? bmse000098 1 11 1 4.256 ? bmse000098 1 12 1 3.915 ? bmse000098 1 13 1 3.909 ? bmse000098 1 14 1 3.890 ? bmse000098 1 15 1 3.884 ? bmse000098 1 16 1 3.842 ? bmse000098 1 17 1 3.834 ? bmse000098 1 18 1 3.816 ? bmse000098 1 19 1 3.808 ? bmse000098 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 bmse000098 _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 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 2 3 $software_3 ? ? bmse000098 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 ? ? bmse000098 2 2 ? ? bmse000098 2 3 ? ? bmse000098 2 4 ? ? bmse000098 2 5 ? ? bmse000098 2 6 ? ? bmse000098 2 7 ? ? bmse000098 2 8 ? ? bmse000098 2 9 ? ? bmse000098 2 10 ? ? bmse000098 2 11 ? ? bmse000098 2 12 ? ? bmse000098 2 13 ? ? bmse000098 2 14 ? ? bmse000098 2 15 ? ? bmse000098 2 16 ? ? bmse000098 2 17 ? ? bmse000098 2 18 ? ? bmse000098 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 10.52 ? Height bmse000098 2 2 15.00 ? Height bmse000098 2 3 10.37 ? Height bmse000098 2 4 10.53 ? Height bmse000098 2 5 6.81 ? Height bmse000098 2 6 8.72 ? Height bmse000098 2 7 7.68 ? Height bmse000098 2 8 7.02 ? Height bmse000098 2 9 8.23 ? Height bmse000098 2 10 8.12 ? Height bmse000098 2 11 5.04 ? Height bmse000098 2 12 5.09 ? Height bmse000098 2 13 10.26 ? Height bmse000098 2 14 9.67 ? Height bmse000098 2 15 9.66 ? Height bmse000098 2 16 9.50 ? Height bmse000098 2 17 5.10 ? Height bmse000098 2 18 4.84 ? Height bmse000098 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 8.2732 ? bmse000098 2 2 1 8.1947 ? bmse000098 2 3 1 6.0731 ? bmse000098 2 4 1 6.0612 ? bmse000098 2 5 1 4.4342 ? bmse000098 2 6 1 4.4267 ? bmse000098 2 7 1 4.4241 ? bmse000098 2 8 1 4.4166 ? bmse000098 2 9 1 4.2787 ? bmse000098 2 10 1 4.2723 ? bmse000098 2 11 1 3.9165 ? bmse000098 2 12 1 3.9108 ? bmse000098 2 13 1 3.8908 ? bmse000098 2 14 1 3.8851 ? bmse000098 2 15 1 3.8430 ? bmse000098 2 16 1 3.8354 ? bmse000098 2 17 1 3.8172 ? bmse000098 2 18 1 3.8097 ? bmse000098 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 bmse000098 _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" ? 4807.69230769231 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 3 3 $software_3 ? ? bmse000098 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000098 3 2 ? ? bmse000098 3 3 ? ? bmse000098 3 4 ? ? bmse000098 3 5 ? ? bmse000098 3 6 ? ? bmse000098 3 7 ? ? bmse000098 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 bmse000098 3 2 1 8.189 ? ? ? s bmse000098 3 3 1 6.066 ? ? ? d bmse000098 3 4 1 4.752 ? ? ? t bmse000098 3 5 1 4.439 ? ? ? t bmse000098 3 6 1 4.278 ? ? ? q bmse000098 3 7 1 3.882 ? ? ? qd bmse000098 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 H30 ? bmse000098 3 1 1 ? ? 8.31 ? ? ? 1 1 1 1 H31 ? bmse000098 3 2 1 ? ? 8.189 ? ? ? 1 1 1 1 H30 ? bmse000098 3 2 1 ? ? 8.189 ? ? ? 1 1 1 1 H31 ? bmse000098 3 3 1 ? ? 6.066 ? ? ? 1 1 1 1 H26 ? bmse000098 3 4 1 ? ? 4.752 ? ? ? 1 1 1 1 H28 ? bmse000098 3 5 1 ? ? 4.439 ? ? ? 1 1 1 1 H29 ? bmse000098 3 6 1 ? ? 4.278 ? ? ? 1 1 1 1 H27 ? bmse000098 3 7 1 ? ? 3.882 ? ? ? 1 1 1 1 H24 ? bmse000098 3 7 1 ? ? 3.882 ? ? ? 1 1 1 1 H25 ? bmse000098 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 ? ? bmse000098 3 2 ? ? bmse000098 3 3 ? ? bmse000098 3 4 ? ? bmse000098 3 5 ? ? bmse000098 3 6 ? ? bmse000098 3 7 ? ? bmse000098 3 8 ? ? bmse000098 3 9 ? ? bmse000098 3 10 ? ? bmse000098 3 11 ? ? bmse000098 3 12 ? ? bmse000098 3 13 ? ? bmse000098 3 14 ? ? bmse000098 3 15 ? ? bmse000098 3 16 ? ? bmse000098 3 17 ? ? bmse000098 3 18 ? ? bmse000098 3 19 ? ? bmse000098 3 20 ? ? bmse000098 3 21 ? ? bmse000098 3 22 ? ? bmse000098 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 80375504 ? Height bmse000098 3 2 48018820 ? Height bmse000098 3 3 39495440 ? Height bmse000098 3 4 38787860 ? Height bmse000098 3 5 9710512 ? Height bmse000098 3 6 19195550 ? Height bmse000098 3 7 10663969 ? Height bmse000098 3 8 24216382 ? Height bmse000098 3 9 37957904 ? Height bmse000098 3 10 26270782 ? Height bmse000098 3 11 13928819 ? Height bmse000098 3 12 32500316 ? Height bmse000098 3 13 31913406 ? Height bmse000098 3 14 13729189 ? Height bmse000098 3 15 19220400 ? Height bmse000098 3 16 19726566 ? Height bmse000098 3 17 38264820 ? Height bmse000098 3 18 36587232 ? Height bmse000098 3 19 35285152 ? Height bmse000098 3 20 35751428 ? Height bmse000098 3 21 19393520 ? Height bmse000098 3 22 18466366 ? Height bmse000098 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 8.312 ? bmse000098 3 2 1 8.190 ? bmse000098 3 3 1 6.071 ? bmse000098 3 4 1 6.059 ? bmse000098 3 5 1 4.763 ? bmse000098 3 6 1 4.752 ? bmse000098 3 7 1 4.742 ? bmse000098 3 8 1 4.446 ? bmse000098 3 9 1 4.437 ? bmse000098 3 10 1 4.428 ? bmse000098 3 11 1 4.287 ? bmse000098 3 12 1 4.280 ? bmse000098 3 13 1 4.273 ? bmse000098 3 14 1 4.267 ? bmse000098 3 15 1 3.936 ? bmse000098 3 16 1 3.930 ? bmse000098 3 17 1 3.909 ? bmse000098 3 18 1 3.904 ? bmse000098 3 19 1 3.861 ? bmse000098 3 20 1 3.853 ? bmse000098 3 21 1 3.835 ? bmse000098 3 22 1 3.827 ? bmse000098 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 bmse000098 _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" ? 25062.656641604 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 4 3 $software_3 ? ? bmse000098 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000098 4 2 ? ? bmse000098 4 3 ? ? bmse000098 4 4 ? ? bmse000098 4 5 ? ? bmse000098 4 6 ? ? bmse000098 4 7 ? ? bmse000098 4 8 ? ? bmse000098 4 9 ? ? bmse000098 4 10 ? ? bmse000098 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 1 151.077 ? ? ? s bmse000098 4 2 1 148.918 ? ? ? ? bmse000098 4 3 1 142.882 ? ? ? ? bmse000098 4 4 1 126.857 ? ? ? ? bmse000098 4 5 1 91.113 ? ? ? ? bmse000098 4 6 1 88.27 ? ? ? ? bmse000098 4 7 1 76.776 ? ? ? ? bmse000098 4 8 1 73.081 ? ? ? ? bmse000098 4 9 1 64.02 ? ? ? ? bmse000098 4 10 1 161.346 ? ? ? ? bmse000098 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 ? ? 151.077 ? ? ? 1 1 1 1 C15 ? bmse000098 4 2 1 ? ? 148.918 ? ? ? 1 1 1 1 C18 ? bmse000098 4 2 1 ? ? 148.918 ? ? ? 1 1 1 1 C19 ? bmse000098 4 3 1 ? ? 142.882 ? ? ? 1 1 1 1 C18 ? bmse000098 4 3 1 ? ? 142.882 ? ? ? 1 1 1 1 C19 ? bmse000098 4 4 1 ? ? 126.857 ? ? ? 1 1 1 1 C17 ? bmse000098 4 5 1 ? ? 91.113 ? ? ? 1 1 1 1 C11 ? bmse000098 4 6 1 ? ? 88.27 ? ? ? 1 1 1 1 C12 ? bmse000098 4 7 1 ? ? 76.776 ? ? ? 1 1 1 1 C13 ? bmse000098 4 8 1 ? ? 73.081 ? ? ? 1 1 1 1 C14 ? bmse000098 4 9 1 ? ? 64.02 ? ? ? 1 1 1 1 C10 ? bmse000098 4 10 1 ? ? 161.346 ? ? ? 1 1 1 1 C16 ? bmse000098 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 ? ? bmse000098 4 2 ? ? bmse000098 4 3 ? ? bmse000098 4 4 ? ? bmse000098 4 5 ? ? bmse000098 4 6 ? ? bmse000098 4 7 ? ? bmse000098 4 8 ? ? bmse000098 4 9 ? ? bmse000098 4 10 ? ? bmse000098 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 27078732 ? Height bmse000098 4 2 28143262 ? Height bmse000098 4 3 72178296 ? Height bmse000098 4 4 69966312 ? Height bmse000098 4 5 30229322 ? Height bmse000098 4 6 86607640 ? Height bmse000098 4 7 94068408 ? Height bmse000098 4 8 88340928 ? Height bmse000098 4 9 85496176 ? Height bmse000098 4 10 78629480 ? Height bmse000098 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 1 161.440 ? bmse000098 4 2 1 151.140 ? bmse000098 4 3 1 149.008 ? bmse000098 4 4 1 142.939 ? bmse000098 4 5 1 126.896 ? bmse000098 4 6 1 91.140 ? bmse000098 4 7 1 88.323 ? bmse000098 4 8 1 76.808 ? bmse000098 4 9 1 73.122 ? bmse000098 4 10 1 64.046 ? bmse000098 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 bmse000098 _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" ? 17123.2876712329 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 5 3 $software_3 ? ? bmse000098 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000098 5 2 ? ? bmse000098 5 3 ? ? bmse000098 5 4 ? ? bmse000098 5 5 ? ? bmse000098 5 6 ? ? bmse000098 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 1 148.923 ? ? ? s bmse000098 5 2 1 142.893 ? ? ? ? bmse000098 5 3 1 91.106 ? ? ? ? bmse000098 5 4 1 88.27 ? ? ? ? bmse000098 5 5 1 76.776 ? ? ? ? bmse000098 5 6 1 73.088 ? ? ? ? bmse000098 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 ? ? 148.923 ? ? ? 1 1 1 1 C18 ? bmse000098 5 1 1 ? ? 148.923 ? ? ? 1 1 1 1 C19 ? bmse000098 5 2 1 ? ? 142.893 ? ? ? 1 1 1 1 C18 ? bmse000098 5 2 1 ? ? 142.893 ? ? ? 1 1 1 1 C19 ? bmse000098 5 3 1 ? ? 91.106 ? ? ? 1 1 1 1 C11 ? bmse000098 5 4 1 ? ? 88.27 ? ? ? 1 1 1 1 C12 ? bmse000098 5 5 1 ? ? 76.776 ? ? ? 1 1 1 1 C13 ? bmse000098 5 6 1 ? ? 73.088 ? ? ? 1 1 1 1 C14 ? bmse000098 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 bmse000098 _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" ? 17123.2876712329 ? ? bmse000098 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 2 $software_2 ? ? bmse000098 6 3 $software_3 ? ? bmse000098 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000098 6 2 ? ? bmse000098 6 3 ? ? bmse000098 6 4 ? ? bmse000098 6 5 ? ? bmse000098 6 6 ? ? bmse000098 6 7 ? ? bmse000098 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 1 148.923 ? ? ? s bmse000098 6 2 1 142.893 ? ? ? ? bmse000098 6 3 1 91.106 ? ? ? ? bmse000098 6 4 1 88.27 ? ? ? ? bmse000098 6 5 1 76.776 ? ? ? ? bmse000098 6 6 1 73.088 ? ? ? ? bmse000098 6 7 1 64.015 ? ? ? ? bmse000098 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 ? ? 148.923 ? ? ? 1 1 1 1 C18 ? bmse000098 6 1 1 ? ? 148.923 ? ? ? 1 1 1 1 C19 ? bmse000098 6 2 1 ? ? 142.893 ? ? ? 1 1 1 1 C18 ? bmse000098 6 2 1 ? ? 142.893 ? ? ? 1 1 1 1 C19 ? bmse000098 6 3 1 ? ? 91.106 ? ? ? 1 1 1 1 C11 ? bmse000098 6 4 1 ? ? 88.27 ? ? ? 1 1 1 1 C12 ? bmse000098 6 5 1 ? ? 76.776 ? ? ? 1 1 1 1 C13 ? bmse000098 6 6 1 ? ? 73.088 ? ? ? 1 1 1 1 C14 ? bmse000098 6 7 1 ? ? 64.015 ? ? ? 1 1 1 1 C10 ? bmse000098 6 stop_ save_