data_bmse000190 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000190 _Entry.Title cytidine _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/BMSE000190 _Entry.BMRB_internal_directory_name cytidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000190 2 Mark Anderson M. E. bmse000190 3 John Markley J. L. bmse000190 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 bmse000190 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000190 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000190 '1H chemical shifts' 10 bmse000190 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' bmse000190 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000190 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000190 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000190 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000190 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000190 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000190 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000190 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000190 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000190 11 2010-11-18 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000190 12 2010-11-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000190 13 2010-11-23 2006-02-23 update BMRB 'Added reference to software called NUTS' bmse000190 14 2010-12-20 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000190 15 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000190 16 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000190 17 2011-07-08 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000190 18 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000190 19 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000190 20 2012-07-19 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000190 21 2012-07-19 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000190 22 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000190 23 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000190 24 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000190 25 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165010 to database loop' bmse000190 26 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000190 27 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000190 28 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000190 29 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000190 30 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000190 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000190 _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. bmse000190 1 2 T. Barrett T. ? bmse000190 1 3 D. Benson D. A. bmse000190 1 4 S. Bryant S. H. bmse000190 1 5 K. Canese K. ? bmse000190 1 6 V. Chetvenin V. ? bmse000190 1 7 D. Church D. M. bmse000190 1 8 M. DiCuccio M. ? bmse000190 1 9 R. Edgar R. ? bmse000190 1 10 S. Federhen S. ? bmse000190 1 11 L. Geer L. Y. bmse000190 1 12 W. Helmberg W. ? bmse000190 1 13 Y. Kapustin Y. ? bmse000190 1 14 D. Kenton D. L. bmse000190 1 15 O. Khovayko O. ? bmse000190 1 16 D. Lipman D. J. bmse000190 1 17 T. Madden T. L. bmse000190 1 18 D. Maglott D. R. bmse000190 1 19 J. Ostell J. ? bmse000190 1 20 K. Pruitt K. D. bmse000190 1 21 G. Schuler G. D. bmse000190 1 22 L. Schriml L. M. bmse000190 1 23 E. Sequeira E. ? bmse000190 1 24 S. Sherry S. T. bmse000190 1 25 K. Sirotkin K. ? bmse000190 1 26 A. Souvorov A. ? bmse000190 1 27 G. Starchenko G. ? bmse000190 1 28 T. Suzek T. O. bmse000190 1 29 R. Tatusov R. ? bmse000190 1 30 T. Tatusova T. A. bmse000190 1 31 L. Bagner L. ? bmse000190 1 32 E. Yaschenko E. ? bmse000190 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000190 _Assembly.ID 1 _Assembly.Name Cytidine _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 cytidine 1 $cytidine yes native no no bmse000190 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytidine _Entity.Sf_category entity _Entity.Sf_framecode cytidine _Entity.Entry_ID bmse000190 _Entity.ID 1 _Entity.Name Cytidine _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 bmse000190 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 bmse000190 _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 $cytidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000190 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 bmse000190 _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 $cytidine 'chemical synthesis' bmse000190 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 bmse000190 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Cytidine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N3 O5' _Chem_comp.Formula_weight 243.2166200000 _Chem_comp.Formula_mono_iso_wt_nat 243.085520543 _Chem_comp.Formula_mono_iso_wt_13C 252.115714084 _Chem_comp.Formula_mono_iso_wt_15N 246.076625223 _Chem_comp.Formula_mono_iso_wt_13C_15N 255.1068187632 _Chem_comp.Image_file_name bmse000190.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000190.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 Cytidine synonym bmse000190 1 1-beta-D-Ribofuranosylcytosine synonym bmse000190 1 1beta-Ribofuranosylcytosine synonym bmse000190 1 '2(1H)-Pyrimidinone, 4-amino-1beta-D-ribofuranosyl-' synonym bmse000190 1 "1beta-2'-Ribofuranosylcytosine, d-" synonym bmse000190 1 'Cytosine, 1-beta-D-ribofuranosyl-' synonym bmse000190 1 'beta-D-Ribofuranoside, cytosine-1' synonym bmse000190 1 4-Amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone synonym bmse000190 1 Cyd synonym bmse000190 1 1-beta-Ribofuranosylcytosine synonym bmse000190 1 CYTIDINE synonym bmse000190 1 4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone synonym bmse000190 1 '2(1H)-Pyrimidinone, 4-amino-1-beta-D-ribofuranosyl-' synonym bmse000190 1 'Cytosine riboside' synonym bmse000190 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/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000190 1 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000190 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 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one IUPAC bmse000190 1 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC_TRADITIONAL bmse000190 1 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC_CAS bmse000190 1 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC_OPENEYE bmse000190 1 4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one IUPAC_SYSTEMATIC bmse000190 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O bmse000190 1 canonical C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O bmse000190 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 5.0868 1.8021 1 bmse000190 1 C2 C 5.0868 0.8021 2 bmse000190 1 C3 C 5.3086 -3.0457 3 bmse000190 1 C5 C 4.2208 2.3021 4 bmse000190 1 C9 C 3.3548 0.8021 5 bmse000190 1 C4 C 4.7208 -2.2367 6 bmse000190 1 C6 C 3.7208 -2.2367 7 bmse000190 1 C7 C 3.4118 -1.2857 8 bmse000190 1 C8 C 4.2208 -0.6979 9 bmse000190 1 N10 N 4.2208 3.3021 10 bmse000190 1 N11 N 3.3548 1.8021 11 bmse000190 1 N12 N 4.2208 0.3021 12 bmse000190 1 O13 O 6.3031 -2.9412 13 bmse000190 1 O14 O 3.1330 -3.0457 14 bmse000190 1 O15 O 2.4607 -0.9766 15 bmse000190 1 O16 O 2.4888 0.3021 16 bmse000190 1 O17 O 5.0298 -1.2857 17 bmse000190 1 H18 H 5.6238 2.1121 18 bmse000190 1 H19 H 5.6238 0.4921 19 bmse000190 1 H20 H 4.7514 -3.3175 20 bmse000190 1 H21 H 5.4795 -3.6417 21 bmse000190 1 H22 H 5.3332 -2.1397 22 bmse000190 1 H23 H 3.1085 -2.1397 23 bmse000190 1 H24 H 2.9734 -1.7241 24 bmse000190 1 H25 H 3.6684 -0.4164 25 bmse000190 1 H26 H 4.7578 3.6121 26 bmse000190 1 H27 H 3.6839 3.6121 27 bmse000190 1 H28 H 6.6676 -3.4428 28 bmse000190 1 H29 H 3.3852 -3.6121 29 bmse000190 1 H30 H 2.0000 -1.3915 30 bmse000190 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000190 1 C2 C2 BMRB bmse000190 1 C3 C3 BMRB bmse000190 1 C5 C4 BMRB bmse000190 1 C9 C5 BMRB bmse000190 1 C4 C6 BMRB bmse000190 1 C6 C7 BMRB bmse000190 1 C7 C8 BMRB bmse000190 1 C8 C9 BMRB bmse000190 1 N10 N10 BMRB bmse000190 1 N11 N11 BMRB bmse000190 1 N12 N12 BMRB bmse000190 1 O13 O13 BMRB bmse000190 1 O14 O14 BMRB bmse000190 1 O15 O15 BMRB bmse000190 1 O16 O16 BMRB bmse000190 1 O17 O17 BMRB bmse000190 1 H18 H18 BMRB bmse000190 1 H19 H19 BMRB bmse000190 1 H20 H20 BMRB bmse000190 1 H21 H21 BMRB bmse000190 1 H22 H22 BMRB bmse000190 1 H23 H23 BMRB bmse000190 1 H24 H24 BMRB bmse000190 1 H25 H25 BMRB bmse000190 1 H26 H26 BMRB bmse000190 1 H27 H27 BMRB bmse000190 1 H28 H28 BMRB bmse000190 1 H29 H29 BMRB bmse000190 1 H30 H30 BMRB bmse000190 1 C1 C1 ALATIS bmse000190 1 C2 C2 ALATIS bmse000190 1 C3 C3 ALATIS bmse000190 1 C5 C5 ALATIS bmse000190 1 C9 C9 ALATIS bmse000190 1 C4 C4 ALATIS bmse000190 1 C6 C6 ALATIS bmse000190 1 C7 C7 ALATIS bmse000190 1 C8 C8 ALATIS bmse000190 1 N10 N10 ALATIS bmse000190 1 N11 N11 ALATIS bmse000190 1 N12 N12 ALATIS bmse000190 1 O13 O13 ALATIS bmse000190 1 O14 O14 ALATIS bmse000190 1 O15 O15 ALATIS bmse000190 1 O16 O16 ALATIS bmse000190 1 O17 O17 ALATIS bmse000190 1 H18 H18 ALATIS bmse000190 1 H19 H19 ALATIS bmse000190 1 H20 H20 ALATIS bmse000190 1 H21 H21 ALATIS bmse000190 1 H22 H22 ALATIS bmse000190 1 H23 H23 ALATIS bmse000190 1 H24 H24 ALATIS bmse000190 1 H25 H25 ALATIS bmse000190 1 H26 H26 ALATIS bmse000190 1 H27 H27 ALATIS bmse000190 1 H28 H28 ALATIS bmse000190 1 H29 H29 ALATIS bmse000190 1 H30 H30 ALATIS bmse000190 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C1 C2 bmse000190 1 2 covalent SING C1 C5 bmse000190 1 3 covalent SING C1 H18 bmse000190 1 4 covalent SING C2 N12 bmse000190 1 5 covalent SING C2 H19 bmse000190 1 6 covalent SING C4 C3 bmse000190 1 7 covalent SING C3 O13 bmse000190 1 8 covalent SING C3 H20 bmse000190 1 9 covalent SING C3 H21 bmse000190 1 10 covalent SING C5 N10 bmse000190 1 11 covalent DOUB C5 N11 bmse000190 1 12 covalent SING C9 N11 bmse000190 1 13 covalent SING C9 N12 bmse000190 1 14 covalent DOUB C9 O16 bmse000190 1 15 covalent SING C4 C6 bmse000190 1 16 covalent SING C4 O17 bmse000190 1 17 covalent SING C4 H22 bmse000190 1 18 covalent SING C6 C7 bmse000190 1 19 covalent SING C6 O14 bmse000190 1 20 covalent SING C6 H23 bmse000190 1 21 covalent SING C7 C8 bmse000190 1 22 covalent SING C7 O15 bmse000190 1 23 covalent SING C7 H24 bmse000190 1 24 covalent SING C8 N12 bmse000190 1 25 covalent SING C8 O17 bmse000190 1 26 covalent SING C8 H25 bmse000190 1 27 covalent SING N10 H26 bmse000190 1 28 covalent SING N10 H27 bmse000190 1 29 covalent SING O13 H28 bmse000190 1 30 covalent SING O14 H29 bmse000190 1 31 covalent SING O15 H30 bmse000190 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 85165010 sid Cytidine 'matching entry' bmse000190 1 no PubChem 149078 sid Cytidine 'matching entry' bmse000190 1 no PubChem 6175 cid Cytidine 'matching entry' bmse000190 1 no PubChem 3758 sid Cytidine 'matching entry' bmse000190 1 no KEGG C00475 'compound ID' Cytidine 'matching entry' bmse000190 1 no 'CAS Registry' 4395-95-3 'registry number' Cytidine 'matching entry' bmse000190 1 no 'CAS Registry' 65-46-3 'registry number' Cytidine 'matching entry' bmse000190 1 no CHEBI 17562 ? Cytidine 'matching entry' bmse000190 1 no NSC 20258 ? Cytidine 'matching entry' bmse000190 1 no EINECS 200-610-9 ? Cytidine 'matching entry' bmse000190 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 bmse000190 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000190 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cytidine 'natural abundance' 1 $cytidine Solute 100 mM sigma/aldrich Cytidine bmse000190 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000190 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000190 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000190 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000190 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000190 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cytidine 'natural abundance' 1 $cytidine Solute 0.5 mM sigma/aldrich Cytidine bmse000190 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000190 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000190 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000190 2 5 DSS ? ? ? Reference 2.5 uM ? ? bmse000190 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000190 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cytidine 'natural abundance' 1 $cytidine Solute 2.0 mM sigma/aldrich Cytidine bmse000190 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000190 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000190 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000190 3 5 DSS ? ? ? Reference 10 uM ? ? bmse000190 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 bmse000190 _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 bmse000190 1 temperature 298 K bmse000190 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000190 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000190 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000190 1 Processing bmse000190 1 'Data analysis' bmse000190 1 'Peak picking' bmse000190 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000190 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000190 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000190 2 'Peak picking' bmse000190 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000190 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000190 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000190 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000190 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000190 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' bmse000190 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000190 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000190 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000190 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000190 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000190 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000190 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000190 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000190 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000190 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000190 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000190 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000190 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000190 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000190 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000190 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000190 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000190 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000190 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000190 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000190 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000190 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000190 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000190 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000190 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000190 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000190 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000190 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000190 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 bmse000190 _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 bmse000190 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000190 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 bmse000190 _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 bmse000190 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000190 1 3 '1D 1H' 1 $sample_1 bmse000190 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000190 1 5 '1D 13C' 1 $sample_1 bmse000190 1 6 '1D DEPT90' 1 $sample_1 bmse000190 1 7 '1D DEPT135' 1 $sample_1 bmse000190 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000190 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000190 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000190 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000190 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 98.957 1 C1 bmse000190 1 2 1 1 1 C2 C 13 144.329 1 C2 bmse000190 1 3 1 1 1 C3 C 13 63.420 1 C3 bmse000190 1 4 1 1 1 C5 C 13 160.367 1 C4 bmse000190 1 5 1 1 1 C9 C 13 168.896 1 C5 bmse000190 1 6 1 1 1 C4 C 13 86.476 1 C6 bmse000190 1 7 1 1 1 C6 C 13 71.980 1 C7 bmse000190 1 8 1 1 1 C7 C 13 76.685 1 C8 bmse000190 1 9 1 1 1 C8 C 13 92.982 1 C9 bmse000190 1 10 1 1 1 H18 H 1 6.033 1 H18 bmse000190 1 11 1 1 1 H19 H 1 7.835 1 H19 bmse000190 1 12 1 1 1 H20 H 1 3.9247 2 H20 bmse000190 1 13 1 1 1 H20 H 1 3.807 2 H20 bmse000190 1 14 1 1 1 H21 H 1 3.9247 2 H21 bmse000190 1 15 1 1 1 H21 H 1 3.807 2 H21 bmse000190 1 16 1 1 1 H22 H 1 4.125 1 H22 bmse000190 1 17 1 1 1 H23 H 1 4.201 1 H23 bmse000190 1 18 1 1 1 H24 H 1 4.299 1 H24 bmse000190 1 19 1 1 1 H25 H 1 5.894 1 H25 bmse000190 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 12 bmse000190 1 1 14 bmse000190 1 2 13 bmse000190 1 2 15 bmse000190 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 bmse000190 _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 bmse000190 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 1 2 $software_2 bmse000190 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000190 1 2 bmse000190 1 3 bmse000190 1 4 bmse000190 1 5 bmse000190 1 6 bmse000190 1 7 bmse000190 1 8 bmse000190 1 9 bmse000190 1 10 bmse000190 1 11 bmse000190 1 12 bmse000190 1 13 bmse000190 1 14 bmse000190 1 15 bmse000190 1 16 bmse000190 1 17 bmse000190 1 18 bmse000190 1 19 bmse000190 1 20 bmse000190 1 21 bmse000190 1 22 bmse000190 1 23 bmse000190 1 24 bmse000190 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 0.21 Height bmse000190 1 2 0.22 Height bmse000190 1 3 0.20 Height bmse000190 1 4 0.20 Height bmse000190 1 5 0.20 Height bmse000190 1 6 0.20 Height bmse000190 1 7 0.10 Height bmse000190 1 8 0.17 Height bmse000190 1 9 0.11 Height bmse000190 1 10 0.10 Height bmse000190 1 11 0.18 Height bmse000190 1 12 0.11 Height bmse000190 1 13 0.06 Height bmse000190 1 14 0.10 Height bmse000190 1 15 0.10 Height bmse000190 1 16 0.04 Height bmse000190 1 17 0.08 Height bmse000190 1 18 0.08 Height bmse000190 1 19 0.13 Height bmse000190 1 20 0.12 Height bmse000190 1 21 0.12 Height bmse000190 1 22 0.12 Height bmse000190 1 23 0.08 Height bmse000190 1 24 0.08 Height bmse000190 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 7.8534 bmse000190 1 2 1 7.8383 bmse000190 1 3 1 6.0479 bmse000190 1 4 1 6.0328 bmse000190 1 5 1 5.8993 bmse000190 1 6 1 5.8914 bmse000190 1 7 1 4.3072 bmse000190 1 8 1 4.2979 bmse000190 1 9 1 4.2891 bmse000190 1 10 1 4.2061 bmse000190 1 11 1 4.1944 bmse000190 1 12 1 4.1832 bmse000190 1 13 1 4.1294 bmse000190 1 14 1 4.1215 bmse000190 1 15 1 4.1166 bmse000190 1 16 1 4.1039 bmse000190 1 17 1 3.9312 bmse000190 1 18 1 3.9260 bmse000190 1 19 1 3.9054 bmse000190 1 20 1 3.9002 bmse000190 1 21 1 3.8172 bmse000190 1 22 1 3.8083 bmse000190 1 23 1 3.7914 bmse000190 1 24 1 3.7826 bmse000190 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 bmse000190 _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' 0.0000000000 bmse000190 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 2 2 $software_2 bmse000190 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000190 2 2 bmse000190 2 3 bmse000190 2 4 bmse000190 2 5 bmse000190 2 6 bmse000190 2 7 bmse000190 2 8 bmse000190 2 9 bmse000190 2 10 bmse000190 2 11 bmse000190 2 12 bmse000190 2 13 bmse000190 2 14 bmse000190 2 15 bmse000190 2 16 bmse000190 2 17 bmse000190 2 18 bmse000190 2 19 bmse000190 2 20 bmse000190 2 21 bmse000190 2 22 bmse000190 2 23 bmse000190 2 24 bmse000190 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.33 Height bmse000190 2 2 1.36 Height bmse000190 2 3 1.26 Height bmse000190 2 4 1.24 Height bmse000190 2 5 1.25 Height bmse000190 2 6 1.26 Height bmse000190 2 7 0.61 Height bmse000190 2 8 1.00 Height bmse000190 2 9 0.73 Height bmse000190 2 10 0.63 Height bmse000190 2 11 1.15 Height bmse000190 2 12 0.69 Height bmse000190 2 13 0.36 Height bmse000190 2 14 0.57 Height bmse000190 2 15 0.58 Height bmse000190 2 16 0.28 Height bmse000190 2 17 0.52 Height bmse000190 2 18 0.52 Height bmse000190 2 19 0.82 Height bmse000190 2 20 0.76 Height bmse000190 2 21 0.77 Height bmse000190 2 22 0.74 Height bmse000190 2 23 0.52 Height bmse000190 2 24 0.49 Height bmse000190 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 7.8535 bmse000190 2 2 1 7.8383 bmse000190 2 3 1 6.0463 bmse000190 2 4 1 6.0311 bmse000190 2 5 1 5.8983 bmse000190 2 6 1 5.8905 bmse000190 2 7 1 4.3065 bmse000190 2 8 1 4.2970 bmse000190 2 9 1 4.2881 bmse000190 2 10 1 4.2051 bmse000190 2 11 1 4.1934 bmse000190 2 12 1 4.1824 bmse000190 2 13 1 4.1289 bmse000190 2 14 1 4.1208 bmse000190 2 15 1 4.1153 bmse000190 2 16 1 4.1026 bmse000190 2 17 1 3.9310 bmse000190 2 18 1 3.9256 bmse000190 2 19 1 3.9053 bmse000190 2 20 1 3.8999 bmse000190 2 21 1 3.8165 bmse000190 2 22 1 3.8077 bmse000190 2 23 1 3.7909 bmse000190 2 24 1 3.7820 bmse000190 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 bmse000190 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000190 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 3 2 $software_2 bmse000190 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000190 3 2 bmse000190 3 3 bmse000190 3 4 bmse000190 3 5 bmse000190 3 6 bmse000190 3 7 bmse000190 3 8 bmse000190 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000190 3 2 1 0.5 integration bmse000190 3 3 1 0.5 integration bmse000190 3 4 1 0.5 integration bmse000190 3 5 1 0.5 integration bmse000190 3 6 1 0.5 integration bmse000190 3 7 1 0.5 integration bmse000190 3 8 1 0.5 integration bmse000190 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 7.835 d bmse000190 3 2 1 6.033 d bmse000190 3 3 1 5.894 d bmse000190 3 4 1 4.299 t bmse000190 3 5 1 4.201 t bmse000190 3 6 1 4.125 m bmse000190 3 7 1 3.925 dd bmse000190 3 8 1 3.807 dd bmse000190 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 7.835 1 1 1 1 H19 bmse000190 3 2 1 6.033 1 1 1 1 H18 bmse000190 3 3 1 5.894 1 1 1 1 H25 bmse000190 3 4 1 4.299 1 1 1 1 H24 bmse000190 3 5 1 4.201 1 1 1 1 H23 bmse000190 3 6 1 4.125 1 1 1 1 H22 bmse000190 3 7 1 3.925 1 1 1 1 H20 bmse000190 3 7 1 3.925 1 1 1 1 H21 bmse000190 3 8 1 3.807 1 1 1 1 H20 bmse000190 3 8 1 3.807 1 1 1 1 H21 bmse000190 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000190 3 2 bmse000190 3 3 bmse000190 3 4 bmse000190 3 5 bmse000190 3 6 bmse000190 3 7 bmse000190 3 8 bmse000190 3 9 bmse000190 3 10 bmse000190 3 11 bmse000190 3 12 bmse000190 3 13 bmse000190 3 14 bmse000190 3 15 bmse000190 3 16 bmse000190 3 17 bmse000190 3 18 bmse000190 3 19 bmse000190 3 20 bmse000190 3 21 bmse000190 3 22 bmse000190 3 23 bmse000190 3 24 bmse000190 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 68701832 Height bmse000190 3 2 70763552 Height bmse000190 3 3 50505932 Height bmse000190 3 4 50055528 Height bmse000190 3 5 51471668 Height bmse000190 3 6 52960568 Height bmse000190 3 7 31298496 Height bmse000190 3 8 54022408 Height bmse000190 3 9 39038056 Height bmse000190 3 10 31687422 Height bmse000190 3 11 58069036 Height bmse000190 3 12 35569452 Height bmse000190 3 13 19821900 Height bmse000190 3 14 34594204 Height bmse000190 3 15 34952392 Height bmse000190 3 16 17283204 Height bmse000190 3 17 30298916 Height bmse000190 3 18 31576866 Height bmse000190 3 19 47673280 Height bmse000190 3 20 47760308 Height bmse000190 3 21 43760488 Height bmse000190 3 22 43657204 Height bmse000190 3 23 29946140 Height bmse000190 3 24 28513100 Height bmse000190 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 7.843 bmse000190 3 2 1 7.828 bmse000190 3 3 1 6.040 bmse000190 3 4 1 6.025 bmse000190 3 5 1 5.897 bmse000190 3 6 1 5.889 bmse000190 3 7 1 4.308 bmse000190 3 8 1 4.298 bmse000190 3 9 1 4.290 bmse000190 3 10 1 4.211 bmse000190 3 11 1 4.200 bmse000190 3 12 1 4.189 bmse000190 3 13 1 4.135 bmse000190 3 14 1 4.127 bmse000190 3 15 1 4.121 bmse000190 3 16 1 4.109 bmse000190 3 17 1 3.939 bmse000190 3 18 1 3.935 bmse000190 3 19 1 3.914 bmse000190 3 20 1 3.909 bmse000190 3 21 1 3.825 bmse000190 3 22 1 3.816 bmse000190 3 23 1 3.800 bmse000190 3 24 1 3.791 bmse000190 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 bmse000190 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000190 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 4 2 $software_2 bmse000190 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000190 4 2 bmse000190 4 3 bmse000190 4 4 bmse000190 4 5 bmse000190 4 6 bmse000190 4 7 bmse000190 4 8 bmse000190 4 9 bmse000190 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.896 bmse000190 4 2 1 160.367 bmse000190 4 3 1 144.329 bmse000190 4 4 1 98.957 bmse000190 4 5 1 92.982 bmse000190 4 6 1 86.476 bmse000190 4 7 1 76.685 bmse000190 4 8 1 71.980 bmse000190 4 9 1 63.420 bmse000190 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 1 168.896 1 1 1 1 C9 bmse000190 4 2 1 160.367 1 1 1 1 C5 bmse000190 4 3 1 144.329 1 1 1 1 C2 bmse000190 4 4 1 98.957 1 1 1 1 C1 bmse000190 4 5 1 92.982 1 1 1 1 C8 bmse000190 4 6 1 86.476 1 1 1 1 C4 bmse000190 4 7 1 76.685 1 1 1 1 C7 bmse000190 4 8 1 71.980 1 1 1 1 C6 bmse000190 4 9 1 63.420 1 1 1 1 C3 bmse000190 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000190 4 2 bmse000190 4 3 bmse000190 4 4 bmse000190 4 5 bmse000190 4 6 bmse000190 4 7 bmse000190 4 8 bmse000190 4 9 bmse000190 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 94352664 Height bmse000190 4 2 102919896 Height bmse000190 4 3 152685104 Height bmse000190 4 4 181943744 Height bmse000190 4 5 217127968 Height bmse000190 4 6 227306640 Height bmse000190 4 7 244309600 Height bmse000190 4 8 251682944 Height bmse000190 4 9 172306448 Height bmse000190 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 1 168.917 bmse000190 4 2 1 160.389 bmse000190 4 3 1 144.349 bmse000190 4 4 1 98.979 bmse000190 4 5 1 92.998 bmse000190 4 6 1 86.498 bmse000190 4 7 1 76.704 bmse000190 4 8 1 72.000 bmse000190 4 9 1 63.439 bmse000190 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 bmse000190 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000190 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 5 2 $software_2 bmse000190 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000190 5 2 bmse000190 5 3 bmse000190 5 4 bmse000190 5 5 bmse000190 5 6 bmse000190 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.330 bmse000190 5 2 1 98.960 bmse000190 5 3 1 92.985 bmse000190 5 4 1 86.479 bmse000190 5 5 1 76.688 bmse000190 5 6 1 71.984 bmse000190 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 1 144.330 1 1 1 1 C2 bmse000190 5 2 1 98.960 1 1 1 1 C1 bmse000190 5 3 1 92.985 1 1 1 1 C8 bmse000190 5 4 1 86.479 1 1 1 1 C4 bmse000190 5 5 1 76.688 1 1 1 1 C7 bmse000190 5 6 1 71.984 1 1 1 1 C6 bmse000190 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 bmse000190 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000190 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 6 2 $software_2 bmse000190 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000190 6 2 bmse000190 6 3 bmse000190 6 4 bmse000190 6 5 bmse000190 6 6 bmse000190 6 7 bmse000190 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.330 positive bmse000190 6 2 1 98.960 positive bmse000190 6 3 1 92.985 positive bmse000190 6 4 1 86.480 positive bmse000190 6 5 1 76.689 positive bmse000190 6 6 1 71.984 positive bmse000190 6 7 1 63.422 negative bmse000190 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 1 144.330 1 1 1 1 C2 bmse000190 6 2 1 98.960 1 1 1 1 C1 bmse000190 6 3 1 92.985 1 1 1 1 C8 bmse000190 6 4 1 86.480 1 1 1 1 C4 bmse000190 6 5 1 76.689 1 1 1 1 C7 bmse000190 6 6 1 71.984 1 1 1 1 C6 bmse000190 6 7 1 63.422 1 1 1 1 C3 bmse000190 6 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000190 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000190 7 2 C 13 'Full C' 18854.049891114 bmse000190 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000190 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000190 7 2 bmse000190 7 3 bmse000190 7 4 bmse000190 7 5 bmse000190 7 6 bmse000190 7 7 bmse000190 7 8 bmse000190 7 9 bmse000190 7 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.837 1JCH bmse000190 7 1 2 144.326 1JCH bmse000190 7 2 1 6.033 1JCH bmse000190 7 2 2 99.021 1JCH bmse000190 7 3 1 5.892 1JCH bmse000190 7 3 2 93.046 1JCH bmse000190 7 4 1 4.117 1JCH bmse000190 7 4 2 86.560 1JCH bmse000190 7 5 1 4.295 1JCH bmse000190 7 5 2 76.755 1JCH bmse000190 7 6 1 4.198 1JCH bmse000190 7 6 2 72.068 1JCH bmse000190 7 7 1 3.926 1JCH bmse000190 7 7 2 63.492 1JCH bmse000190 7 8 1 3.814 1JCH bmse000190 7 8 2 63.492 1JCH bmse000190 7 9 1 6.011 LR bmse000190 7 9 2 144.242 LR bmse000190 7 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.837 1 1 1 1 H19 bmse000190 7 1 2 144.326 1 1 1 1 C2 bmse000190 7 2 1 6.033 1 1 1 1 H18 bmse000190 7 2 2 99.021 1 1 1 1 C1 bmse000190 7 3 1 5.892 1 1 1 1 H25 bmse000190 7 3 2 93.046 1 1 1 1 C8 bmse000190 7 4 1 4.117 1 1 1 1 H22 bmse000190 7 4 2 86.560 1 1 1 1 C4 bmse000190 7 5 1 4.295 1 1 1 1 H24 bmse000190 7 5 2 76.755 1 1 1 1 C7 bmse000190 7 6 1 4.198 1 1 1 1 H23 bmse000190 7 6 2 72.068 1 1 1 1 C6 bmse000190 7 7 1 3.926 1 1 1 1 H20 bmse000190 7 7 1 3.926 1 1 1 1 H21 bmse000190 7 7 2 63.492 1 1 1 1 C3 bmse000190 7 8 1 3.814 1 1 1 1 H20 bmse000190 7 8 1 3.814 1 1 1 1 H21 bmse000190 7 8 2 63.492 1 1 1 1 C3 bmse000190 7 9 1 6.011 1 1 1 1 H18 bmse000190 7 9 2 144.242 1 1 1 1 C2 bmse000190 7 stop_ save_