data_bmse000098 ####################### # Entry information # ####################### 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 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000098 _Entry.BMRB_internal_directory_name inosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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.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' bmse000098 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000098 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000098 4 . . 2007-10-30 2006-02-23 update BMRB 'Updated atom nomenclature' bmse000098 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000098 6 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000098 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000098 8 . . 2008-10-28 2006-02-23 update BMRB 'added image and structure file paths' bmse000098 9 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000098 10 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000098 11 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000098 12 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000098 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000098 14 . . 2010-12-01 2006-02-23 update BMRB 'Fixed chem_comp formula - was C10 C10 N4 H12' bmse000098 15 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000098 16 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000098 17 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000098 18 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000098 19 . . 2011-07-14 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000098 20 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000098 21 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000098 22 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from inosine for database consistency' bmse000098 23 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000098 24 . . 2012-07-19 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000098 25 . . 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000098 26 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000098 27 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164937 to database loop' bmse000098 28 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000098 29 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000098 30 . . 2013-03-26 2006-02-23 update BMRB 'Added corrected spectrometer info' bmse000098 31 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000098 32 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000098 stop_ save_ ############### # Citations # ############### 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 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. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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 inosine 1 $inosine yes native no no bmse000098 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_inosine _Entity.Sf_category entity _Entity.Sf_framecode inosine _Entity.Entry_ID bmse000098 _Entity.ID 1 _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_ #################### # 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 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.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 $inosine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000098 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 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $inosine 'chemical synthesis' bmse000098 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 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.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.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 bmse000098.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000098.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 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_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/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 ; INCHI na na bmse000098 1 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 INCHI ALATIS 3.003 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.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O15 O 5.3548 3.2384 1 bmse000098 1 O17 O 6.7485 -0.3550 2 bmse000098 1 O16 O 6.7523 1.8206 3 bmse000098 1 O19 O 4.4025 0.7369 4 bmse000098 1 O18 O 2.8660 -3.8284 5 bmse000098 1 N14 N 4.6783 -1.0237 6 bmse000098 1 N11 N 2.8660 -0.8284 7 bmse000098 1 N12 N 2.0000 -2.3284 8 bmse000098 1 N13 N 4.6783 -2.6332 9 bmse000098 1 C1 C 4.6844 2.4965 10 bmse000098 1 C10 C 4.9889 -0.0732 11 bmse000098 1 C4 C 4.9917 1.5449 12 bmse000098 1 C7 C 5.9405 0.2342 13 bmse000098 1 C6 C 5.9423 1.2342 14 bmse000098 1 C8 C 3.7321 -1.3284 15 bmse000098 1 C9 C 2.8660 -2.8284 16 bmse000098 1 C5 C 3.7321 -2.3284 17 bmse000098 1 C2 C 2.0000 -1.3284 18 bmse000098 1 C3 C 5.2619 -1.8284 19 bmse000098 1 H29 H 5.1642 3.8284 20 bmse000098 1 H31 H 7.3154 -0.1038 21 bmse000098 1 H30 H 7.3182 1.5674 22 bmse000098 1 H28 H 2.8660 -0.2084 23 bmse000098 1 H20 H 4.3035 2.9857 24 bmse000098 1 H21 H 4.1364 2.2063 25 bmse000098 1 H27 H 5.4266 -0.5123 26 bmse000098 1 H24 H 4.3795 1.6429 27 bmse000098 1 H26 H 6.4934 0.5147 28 bmse000098 1 H25 H 5.8463 1.8467 29 bmse000098 1 H22 H 1.4631 -1.0184 30 bmse000098 1 H23 H 5.8819 -1.8284 31 bmse000098 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000098 1 O17 O2 BMRB bmse000098 1 O16 O3 BMRB bmse000098 1 O19 O4 BMRB bmse000098 1 O18 O5 BMRB bmse000098 1 N14 N6 BMRB bmse000098 1 N11 N7 BMRB bmse000098 1 N12 N8 BMRB bmse000098 1 N13 N9 BMRB bmse000098 1 C1 C10 BMRB bmse000098 1 C10 C11 BMRB bmse000098 1 C4 C12 BMRB bmse000098 1 C7 C13 BMRB bmse000098 1 C6 C14 BMRB bmse000098 1 C8 C15 BMRB bmse000098 1 C9 C16 BMRB bmse000098 1 C5 C17 BMRB bmse000098 1 C2 C18 BMRB bmse000098 1 C3 C19 BMRB bmse000098 1 H29 H20 BMRB bmse000098 1 H31 H21 BMRB bmse000098 1 H30 H22 BMRB bmse000098 1 H28 H23 BMRB bmse000098 1 H20 H24 BMRB bmse000098 1 H21 H25 BMRB bmse000098 1 H27 H26 BMRB bmse000098 1 H24 H27 BMRB bmse000098 1 H26 H28 BMRB bmse000098 1 H25 H29 BMRB bmse000098 1 H22 H30 BMRB bmse000098 1 H23 H31 BMRB bmse000098 1 O15 O15 ALATIS bmse000098 1 O17 O17 ALATIS bmse000098 1 O16 O16 ALATIS bmse000098 1 O19 O19 ALATIS bmse000098 1 O18 O18 ALATIS bmse000098 1 N14 N14 ALATIS bmse000098 1 N11 N11 ALATIS bmse000098 1 N12 N12 ALATIS bmse000098 1 N13 N13 ALATIS bmse000098 1 C1 C1 ALATIS bmse000098 1 C10 C10 ALATIS bmse000098 1 C4 C4 ALATIS bmse000098 1 C7 C7 ALATIS bmse000098 1 C6 C6 ALATIS bmse000098 1 C8 C8 ALATIS bmse000098 1 C9 C9 ALATIS bmse000098 1 C5 C5 ALATIS bmse000098 1 C2 C2 ALATIS bmse000098 1 C3 C3 ALATIS bmse000098 1 H29 H29 ALATIS bmse000098 1 H31 H31 ALATIS bmse000098 1 H30 H30 ALATIS bmse000098 1 H28 H28 ALATIS bmse000098 1 H20 H20 ALATIS bmse000098 1 H21 H21 ALATIS bmse000098 1 H27 H27 ALATIS bmse000098 1 H24 H24 ALATIS bmse000098 1 H26 H26 ALATIS bmse000098 1 H25 H25 ALATIS bmse000098 1 H22 H22 ALATIS bmse000098 1 H23 H23 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O15 C1 bmse000098 1 2 covalent SING O15 H29 bmse000098 1 3 covalent SING C7 O17 bmse000098 1 4 covalent SING O17 H31 bmse000098 1 5 covalent SING C6 O16 bmse000098 1 6 covalent SING O16 H30 bmse000098 1 7 covalent SING O19 C10 bmse000098 1 8 covalent SING O19 C4 bmse000098 1 9 covalent DOUB O18 C9 bmse000098 1 10 covalent SING C10 N14 bmse000098 1 11 covalent SING N14 C8 bmse000098 1 12 covalent SING N14 C3 bmse000098 1 13 covalent SING N11 C8 bmse000098 1 14 covalent SING N11 C2 bmse000098 1 15 covalent SING N11 H28 bmse000098 1 16 covalent SING N12 C9 bmse000098 1 17 covalent DOUB N12 C2 bmse000098 1 18 covalent SING N13 C5 bmse000098 1 19 covalent DOUB N13 C3 bmse000098 1 20 covalent SING C4 C1 bmse000098 1 21 covalent SING C1 H20 bmse000098 1 22 covalent SING C1 H21 bmse000098 1 23 covalent SING C10 C7 bmse000098 1 24 covalent SING C10 H27 bmse000098 1 25 covalent SING C4 C6 bmse000098 1 26 covalent SING C4 H24 bmse000098 1 27 covalent SING C7 C6 bmse000098 1 28 covalent SING C7 H26 bmse000098 1 29 covalent SING C6 H25 bmse000098 1 30 covalent DOUB C8 C5 bmse000098 1 31 covalent SING C9 C5 bmse000098 1 32 covalent SING C2 H22 bmse000098 1 33 covalent SING C3 H23 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # 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 bmse000098 _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 bmse000098 1 temperature 298 K bmse000098 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000098 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000098 _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 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 2 $Bruker_DMX_500 bmse000098 1 11 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000098 1 12 '2D [1H,1H]-COSY' 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000098 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000098 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000098 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000098 1 1 bmse000098_1h.txt text/plain nmr/set02/transitions 'Peak list' bmse000098 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000098 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000098 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000098 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000098 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 3 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000098 1 3 bmse000098_1h.txt text/plain nmr/set01/transitions 'Peak list' bmse000098 1 3 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000098 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 4 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000098 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 5 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000098 1 5 bmse000098_13c.txt text/plain nmr/set01/transitions 'Peak list' bmse000098 1 5 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000098 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 6 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000098 1 6 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000098 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 7 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000098 1 7 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000098 1 8 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000098 1 8 1H_13C_HSQC.list text/plain nmr/set04/transitions 'Peak list' bmse000098 1 8 00.png image/png nmr/set04/spectra/1H_13C_HSQC 'Spectral image' bmse000098 1 8 01.png image/png nmr/set04/spectra/1H_13C_HSQC 'Spectral image' bmse000098 1 8 02.png image/png nmr/set04/spectra/1H_13C_HSQC 'Spectral image' bmse000098 1 11 11 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 1 12 12 text/directory nmr/set01/ 'NMR experiment directory' bmse000098 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 bmse000098 _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 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 # # # # 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 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 64.02 1 C10 ? bmse000098 1 2 1 1 1 C10 C 13 91.113 1 C11 ? bmse000098 1 3 1 1 1 C4 C 13 88.27 1 C12 ? bmse000098 1 4 1 1 1 C7 C 13 76.776 1 C13 ? bmse000098 1 5 1 1 1 C6 C 13 73.081 1 C14 ? bmse000098 1 6 1 1 1 C8 C 13 151.077 1 C15 TH bmse000098 1 7 1 1 1 C9 C 13 161.346 1 C16 ? bmse000098 1 8 1 1 1 C5 C 13 126.857 1 C17 TH bmse000098 1 9 1 1 1 C2 C 13 148.918 4 C18 ? bmse000098 1 10 1 1 1 C2 C 13 142.882 4 C18 ? bmse000098 1 11 1 1 1 C3 C 13 148.918 4 C19 ? bmse000098 1 12 1 1 1 C3 C 13 142.882 4 C19 ? bmse000098 1 13 1 1 1 H20 H 1 3.882 1 H24 ? bmse000098 1 14 1 1 1 H21 H 1 3.882 1 H25 ? bmse000098 1 15 1 1 1 H27 H 1 6.066 1 H26 ? bmse000098 1 16 1 1 1 H24 H 1 4.278 1 H27 ? bmse000098 1 17 1 1 1 H26 H 1 4.752 1 H28 ? bmse000098 1 18 1 1 1 H25 H 1 4.439 1 H29 ? bmse000098 1 19 1 1 1 H22 H 1 8.310 4 H30 ? bmse000098 1 20 1 1 1 H22 H 1 8.189 4 H30 ? bmse000098 1 21 1 1 1 H23 H 1 8.310 4 H31 ? bmse000098 1 22 1 1 1 H23 H 1 8.189 4 H31 ? bmse000098 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 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 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 bmse000098 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 2 $software_2 bmse000098 1 3 $software_3 bmse000098 1 stop_ loop_ _Spectral_transition.ID _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.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.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 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 bmse000098 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 2 $software_2 bmse000098 2 3 $software_3 bmse000098 2 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 4807.69230769231 bmse000098 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 2 $software_2 bmse000098 3 3 $software_3 bmse000098 3 stop_ loop_ _Peak.ID _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.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.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 H22 bmse000098 3 1 1 8.31 1 1 1 1 H23 bmse000098 3 2 1 8.189 1 1 1 1 H22 bmse000098 3 2 1 8.189 1 1 1 1 H23 bmse000098 3 3 1 6.066 1 1 1 1 H27 bmse000098 3 4 1 4.752 1 1 1 1 H26 bmse000098 3 5 1 4.439 1 1 1 1 H25 bmse000098 3 6 1 4.278 1 1 1 1 H24 bmse000098 3 7 1 3.882 1 1 1 1 H20 bmse000098 3 7 1 3.882 1 1 1 1 H21 bmse000098 3 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 25062.656641604 bmse000098 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 2 $software_2 bmse000098 4 3 $software_3 bmse000098 4 stop_ loop_ _Peak.ID _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.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.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 1 151.077 1 1 1 1 C8 bmse000098 4 2 1 148.918 1 1 1 1 C2 bmse000098 4 2 1 148.918 1 1 1 1 C3 bmse000098 4 3 1 142.882 1 1 1 1 C2 bmse000098 4 3 1 142.882 1 1 1 1 C3 bmse000098 4 4 1 126.857 1 1 1 1 C5 bmse000098 4 5 1 91.113 1 1 1 1 C10 bmse000098 4 6 1 88.27 1 1 1 1 C4 bmse000098 4 7 1 76.776 1 1 1 1 C7 bmse000098 4 8 1 73.081 1 1 1 1 C6 bmse000098 4 9 1 64.02 1 1 1 1 C1 bmse000098 4 10 1 161.346 1 1 1 1 C9 bmse000098 4 stop_ loop_ _Spectral_transition.ID _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.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.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 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' 17123.2876712329 bmse000098 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 2 $software_2 bmse000098 5 3 $software_3 bmse000098 5 stop_ loop_ _Peak.ID _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.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.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 1 148.923 1 1 1 1 C2 bmse000098 5 1 1 148.923 1 1 1 1 C3 bmse000098 5 2 1 142.893 1 1 1 1 C2 bmse000098 5 2 1 142.893 1 1 1 1 C3 bmse000098 5 3 1 91.106 1 1 1 1 C10 bmse000098 5 4 1 88.27 1 1 1 1 C4 bmse000098 5 5 1 76.776 1 1 1 1 C7 bmse000098 5 6 1 73.088 1 1 1 1 C6 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 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' 17123.2876712329 bmse000098 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 2 $software_2 bmse000098 6 3 $software_3 bmse000098 6 stop_ loop_ _Peak.ID _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.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.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 1 148.923 1 1 1 1 C2 bmse000098 6 1 1 148.923 1 1 1 1 C3 bmse000098 6 2 1 142.893 1 1 1 1 C2 bmse000098 6 2 1 142.893 1 1 1 1 C3 bmse000098 6 3 1 91.106 1 1 1 1 C10 bmse000098 6 4 1 88.27 1 1 1 1 C4 bmse000098 6 5 1 76.776 1 1 1 1 C7 bmse000098 6 6 1 73.088 1 1 1 1 C6 bmse000098 6 7 1 64.015 1 1 1 1 C1 bmse000098 6 stop_ save_