data_bmse000712 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000712 _Entry.Title 2_3_dideoxycytidine _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-26 _Entry.Original_release_date 2010-03-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 2_3_dideoxycytidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000712 2 Mark Anderson E. ? bmse000712 3 John Markley L. ? bmse000712 4 Ravi Rapolu ? ? bmse000712 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 bmse000712 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000712 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 9 bmse000712 "1H chemical shifts" 16 bmse000712 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-26 2010-03-26 original BMRB "Original spectra from MMC" bmse000712 2 2010-08-06 2010-07-28 update Author "1H_13C_HSQC data updated" bmse000712 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000712 4 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000712 5 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000712 6 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000712 7 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000712 8 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000712 9 2012-04-06 2012-04-06 update BMRB "Updating or adding transitions and assignments - again" bmse000712 10 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677845 to database loop" bmse000712 11 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000712 12 2012-10-26 2012-10-26 update BMRB "removed existing assignments, existing spectral peaks" bmse000712 13 2012-10-26 2012-10-26 update BMRB "Updating assignments with fixed assignment file" bmse000712 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000712 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000712 1 2 T. Barrett T. ? ? bmse000712 1 3 D. Benson D. A. ? bmse000712 1 4 S. Bryant S. H. ? bmse000712 1 5 K. Canese K. ? ? bmse000712 1 6 V. Chetvenin V. ? ? bmse000712 1 7 D. Church D. M. ? bmse000712 1 8 M. DiCuccio M. ? ? bmse000712 1 9 R. Edgar R. ? ? bmse000712 1 10 S. Federhen S. ? ? bmse000712 1 11 L. Geer L. Y. ? bmse000712 1 12 W. Helmberg W. ? ? bmse000712 1 13 Y. Kapustin Y. ? ? bmse000712 1 14 D. Kenton D. L. ? bmse000712 1 15 O. Khovayko O. ? ? bmse000712 1 16 D. Lipman D. J. ? bmse000712 1 17 T. Madden T. L. ? bmse000712 1 18 D. Maglott D. R. ? bmse000712 1 19 J. Ostell J. ? ? bmse000712 1 20 K. Pruitt K. D. ? bmse000712 1 21 G. Schuler G. D. ? bmse000712 1 22 L. Schriml L. M. ? bmse000712 1 23 E. Sequeira E. ? ? bmse000712 1 24 S. Sherry S. T. ? bmse000712 1 25 K. Sirotkin K. ? ? bmse000712 1 26 A. Souvorov A. ? ? bmse000712 1 27 G. Starchenko G. ? ? bmse000712 1 28 T. Suzek T. O. ? bmse000712 1 29 R. Tatusov R. ? ? bmse000712 1 30 T. Tatusova T. A. ? bmse000712 1 31 L. Bagner L. ? ? bmse000712 1 32 E. Yaschenko E. ? ? bmse000712 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000712 _Assembly.ID 1 _Assembly.Name 2,3-dideoxycytidine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2,3-dideoxycytidine 1 $2,3-dideoxycytidine yes native no no ? ? ? bmse000712 1 stop_ save_ save_2,3-dideoxycytidine _Entity.Sf_category entity _Entity.Sf_framecode 2,3-dideoxycytidine _Entity.Entry_ID bmse000712 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 2,3-dideoxycytidine _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 bmse000712 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000712 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2,3-dideoxycytidine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000712 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000712 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $2,3-dideoxycytidine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000712 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000712 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2,3-dideoxycytidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000712 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N3 O3' _Chem_comp.Formula_weight 211.21782 _Chem_comp.Formula_mono_iso_wt_nat 211.0956912992 _Chem_comp.Formula_mono_iso_wt_13C 220.1258848394 _Chem_comp.Formula_mono_iso_wt_15N 214.0867959788 _Chem_comp.Formula_mono_iso_wt_13C_15N 223.116989519 _Chem_comp.Image_file_name standards/2_3_dideoxycytidine/lit/24066.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/2_3_dideoxycytidine/lit/24066.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID ddC synonym bmse000712 1 "2',3'-Dideoxycytidine" synonym bmse000712 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,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-methyloltetrahydrofuran-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000712 1 4-amino-1-[(2R,5S)-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-pyrimidinone PUBCHEM_IUPAC_CAS_NAME bmse000712 1 4-azanyl-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000712 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CC(OC1CO)N2C=CC(=NC2=O)N bmse000712 1 isomeric C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N bmse000712 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 4.5411 -0.8613 bmse000712 1 O2 O ? ? ? ? 4.4131 -3.5349 bmse000712 1 O3 O ? ? ? ? 2.0000 0.7265 bmse000712 1 N4 N ? ? ? ? 3.7321 0.7265 bmse000712 1 N5 N ? ? ? ? 2.8660 2.2265 bmse000712 1 N6 N ? ? ? ? 3.7321 3.7265 bmse000712 1 C7 C ? ? ? ? 3.7321 -0.2735 bmse000712 1 C8 C ? ? ? ? 2.9230 -0.8613 bmse000712 1 C9 C ? ? ? ? 3.2321 -1.8123 bmse000712 1 C10 C ? ? ? ? 4.2321 -1.8123 bmse000712 1 C11 C ? ? ? ? 4.8198 -2.6214 bmse000712 1 C12 C ? ? ? ? 4.5981 1.2265 bmse000712 1 C13 C ? ? ? ? 2.8660 1.2265 bmse000712 1 C14 C ? ? ? ? 4.5981 2.2265 bmse000712 1 C15 C ? ? ? ? 3.7321 2.7265 bmse000712 1 H16 H ? ? ? ? 4.2845 0.0080 bmse000712 1 H17 H ? ? ? ? 2.6130 -0.3244 bmse000712 1 H18 H ? ? ? ? 2.3566 -1.1135 bmse000712 1 H19 H ? ? ? ? 2.6256 -1.9412 bmse000712 1 H20 H ? ? ? ? 3.2969 -2.4289 bmse000712 1 H21 H ? ? ? ? 4.8444 -1.7154 bmse000712 1 H22 H ? ? ? ? 5.3338 -2.9681 bmse000712 1 H23 H ? ? ? ? 5.2505 -2.1754 bmse000712 1 H24 H ? ? ? ? 5.1350 0.9165 bmse000712 1 H25 H ? ? ? ? 5.1350 2.5365 bmse000712 1 H26 H ? ? ? ? 4.7775 -4.0365 bmse000712 1 H27 H ? ? ? ? 4.2690 4.0365 bmse000712 1 H28 H ? ? ? ? 3.1951 4.0365 bmse000712 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000712 1 O2 O2 ? bmse000712 1 O3 O3 ? bmse000712 1 N4 N4 ? bmse000712 1 N5 N5 ? bmse000712 1 N6 N6 ? bmse000712 1 C7 C7 ? bmse000712 1 C8 C8 ? bmse000712 1 C9 C9 ? bmse000712 1 C10 C10 ? bmse000712 1 C11 C11 ? bmse000712 1 C12 C12 ? bmse000712 1 C13 C13 ? bmse000712 1 C14 C14 ? bmse000712 1 C15 C15 ? bmse000712 1 H16 H16 ? bmse000712 1 H17 H17 ? bmse000712 1 H18 H18 ? bmse000712 1 H19 H19 ? bmse000712 1 H20 H20 ? bmse000712 1 H21 H21 ? bmse000712 1 H22 H22 ? bmse000712 1 H23 H23 ? bmse000712 1 H24 H24 ? bmse000712 1 H25 H25 ? bmse000712 1 H26 H26 ? bmse000712 1 H27 H27 ? bmse000712 1 H28 H28 ? bmse000712 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C7 ? bmse000712 1 2 covalent SING O1 C10 ? bmse000712 1 3 covalent SING O2 C11 ? bmse000712 1 4 covalent SING O2 H26 ? bmse000712 1 5 covalent DOUB O3 C13 ? bmse000712 1 6 covalent SING C7 N4 ? bmse000712 1 7 covalent SING N4 C12 ? bmse000712 1 8 covalent SING N4 C13 ? bmse000712 1 9 covalent SING N5 C13 ? bmse000712 1 10 covalent DOUB N5 C15 ? bmse000712 1 11 covalent SING N6 C15 ? bmse000712 1 12 covalent SING N6 H27 ? bmse000712 1 13 covalent SING N6 H28 ? bmse000712 1 14 covalent SING C7 C8 ? bmse000712 1 15 covalent SING C7 H16 ? bmse000712 1 16 covalent SING C8 C9 ? bmse000712 1 17 covalent SING C8 H17 ? bmse000712 1 18 covalent SING C8 H18 ? bmse000712 1 19 covalent SING C9 C10 ? bmse000712 1 20 covalent SING C9 H19 ? bmse000712 1 21 covalent SING C9 H20 ? bmse000712 1 22 covalent SING C10 C11 ? bmse000712 1 23 covalent SING C10 H21 ? bmse000712 1 24 covalent SING C11 H22 ? bmse000712 1 25 covalent SING C11 H23 ? bmse000712 1 26 covalent DOUB C12 C14 ? bmse000712 1 27 covalent SING C12 H24 ? bmse000712 1 28 covalent SING C14 C15 ? bmse000712 1 29 covalent SING C14 H25 ? bmse000712 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677845 sid ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 1 no PubChem 24066 cid ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 1 no PubChem 24278377 sid ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 1 no Sigma-Aldrich D5782_SIGMA ? ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 1 yes MMCD cq_04243 ? ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 1 yes MDL MFCD00012188 ? ? 2,3-dideoxycytidine ? "matching entry" ? bmse000712 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 bmse000712 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000712 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2,3-dideoxycytidine "natural abundance" 1 $2,3-dideoxycytidine ? Solute 100 ? ? mM ? aldrich 2,3-dideoxycytidine n/a bmse000712 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000712 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000712 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000712 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000712 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000712 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000712 1 temperature 298 ? K bmse000712 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000712 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000712 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000712 1 Processing bmse000712 1 "Data analysis" bmse000712 1 "Peak picking" bmse000712 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000712 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000712 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000712 2 Processing bmse000712 2 "Data analysis" bmse000712 2 "Peak picking" bmse000712 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000712 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000712 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000712 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/2_3_dideoxycytidine/nmr/bmse000712/1H/ "Time-domain (raw spectral data)" ? bmse000712 1 1 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/1H.png "Spectral image" ? bmse000712 1 2 standards/2_3_dideoxycytidine/nmr/bmse000712/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000712 1 2 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000712 1 3 standards/2_3_dideoxycytidine/nmr/bmse000712/13C/ "Time-domain (raw spectral data)" ? bmse000712 1 3 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/13C.png "Spectral image" ? bmse000712 1 4 standards/2_3_dideoxycytidine/nmr/bmse000712/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000712 1 4 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/DEPT_90.png "Spectral image" ? bmse000712 1 5 standards/2_3_dideoxycytidine/nmr/bmse000712/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000712 1 5 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/DEPT_135.png "Spectral image" ? bmse000712 1 6 standards/2_3_dideoxycytidine/nmr/bmse000712/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000712 1 6 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000712 1 7 standards/2_3_dideoxycytidine/nmr/bmse000712/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000712 1 7 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000712 1 8 standards/2_3_dideoxycytidine/nmr/bmse000712/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000712 1 8 standards/2_3_dideoxycytidine/nmr/bmse000712/spectra_png/HH_COSY.png "Spectral image" ? bmse000712 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000712 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000712 1 C 13 DSS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000712 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000712 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000712 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000712 1 3 "1D 13C" 1 $sample_1 bmse000712 1 4 "1D DEPT90" 1 $sample_1 bmse000712 1 5 "1D DEPT135" 1 $sample_1 bmse000712 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000712 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000712 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000712 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000712 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 89.74 ? ? 1 ? ? ? C7 ? bmse000712 1 2 1 1 1 C8 C 13 34.608 ? ? 1 ? ? ? C8 ? bmse000712 1 3 1 1 1 C9 C 13 27.451 ? ? 1 ? ? ? C9 ? bmse000712 1 4 1 1 1 C10 C 13 84.935 ? ? 1 ? ? ? C10 ? bmse000712 1 5 1 1 1 C11 C 13 65.39 ? ? 1 ? ? ? C11 ? bmse000712 1 6 1 1 1 C12 C 13 144.306 ? ? 1 ? ? ? C12 ? bmse000712 1 7 1 1 1 C13 C 13 160.36 ? ? 1 ? ? ? C13 ? bmse000712 1 8 1 1 1 C14 C 13 98.332 ? ? 1 ? ? ? C14 ? bmse000712 1 9 1 1 1 C15 C 13 168.858 ? ? 1 ? ? ? C15 ? bmse000712 1 10 1 1 1 H16 H 1 6.067 ? ? 1 ? ? ? H16 ? bmse000712 1 11 1 1 1 H17 H 1 2.450 ? ? 4 ? ? ? H17 ? bmse000712 1 12 1 1 1 H17 H 1 2.069 ? ? 4 ? ? ? H17 ? bmse000712 1 13 1 1 1 H18 H 1 2.450 ? ? 4 ? ? ? H18 ? bmse000712 1 14 1 1 1 H18 H 1 2.069 ? ? 4 ? ? ? H18 ? bmse000712 1 15 1 1 1 H19 H 1 2.069 ? ? 4 ? ? ? H19 ? bmse000712 1 16 1 1 1 H19 H 1 1.789 ? ? 4 ? ? ? H19 ? bmse000712 1 17 1 1 1 H20 H 1 2.069 ? ? 4 ? ? ? H20 ? bmse000712 1 18 1 1 1 H20 H 1 1.789 ? ? 4 ? ? ? H20 ? bmse000712 1 19 1 1 1 H21 H 1 4.245 ? ? 1 ? ? ? H21 ? bmse000712 1 20 1 1 1 H22 H 1 3.882 ? ? 2 ? ? ? H22 ? bmse000712 1 21 1 1 1 H22 H 1 3.738 ? ? 2 ? ? ? H22 ? bmse000712 1 22 1 1 1 H23 H 1 3.882 ? ? 2 ? ? ? H23 ? bmse000712 1 23 1 1 1 H23 H 1 3.738 ? ? 2 ? ? ? H23 ? bmse000712 1 24 1 1 1 H24 H 1 7.893 ? ? 1 ? ? ? H24 ? bmse000712 1 25 1 1 1 H25 H 1 6.015 ? ? 1 ? ? ? H25 ? bmse000712 1 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 bmse000712 _Spectral_peak_list.ID 1 _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 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000712 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000712 1 2 $software_2 ? ? bmse000712 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000712 1 2 ? ? bmse000712 1 3 ? ? bmse000712 1 4 ? ? bmse000712 1 5 ? ? bmse000712 1 6 ? ? bmse000712 1 7 ? ? bmse000712 1 8 ? ? bmse000712 1 9 ? ? bmse000712 1 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 bmse000712 1 2 1 0.5 integration bmse000712 1 3 1 0.5 integration bmse000712 1 4 1 0.5 integration bmse000712 1 5 1 0.5 integration bmse000712 1 6 1 0.5 integration bmse000712 1 7 1 0.5 integration bmse000712 1 8 2 0.5 integration bmse000712 1 9 1 0.5 integration bmse000712 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.893 ? ? ? d bmse000712 1 2 1 6.067 ? ? ? dd bmse000712 1 3 1 6.015 ? ? ? d bmse000712 1 4 1 4.245 ? ? ? m bmse000712 1 5 1 3.882 ? ? ? dd bmse000712 1 6 1 3.738 ? ? ? dd bmse000712 1 7 1 2.45 ? ? ? m bmse000712 1 8 1 2.069 ? ? ? m bmse000712 1 9 1 1.789 ? ? ? m bmse000712 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.893 ? ? ? 1 1 1 1 H24 ? bmse000712 1 2 1 ? ? 6.067 ? ? ? 1 1 1 1 H16 ? bmse000712 1 3 1 ? ? 6.015 ? ? ? 1 1 1 1 H25 ? bmse000712 1 4 1 ? ? 4.245 ? ? ? 1 1 1 1 H21 ? bmse000712 1 5 1 ? ? 3.882 ? ? ? 1 1 1 1 H22 ? bmse000712 1 5 1 ? ? 3.882 ? ? ? 1 1 1 1 H23 ? bmse000712 1 6 1 ? ? 3.738 ? ? ? 1 1 1 1 H22 ? bmse000712 1 6 1 ? ? 3.738 ? ? ? 1 1 1 1 H23 ? bmse000712 1 7 1 ? ? 2.45 ? ? ? 1 1 1 1 H17 ? bmse000712 1 7 1 ? ? 2.45 ? ? ? 1 1 1 1 H18 ? bmse000712 1 8 1 ? ? 2.069 ? ? ? 1 1 1 1 H17 ? bmse000712 1 8 1 ? ? 2.069 ? ? ? 1 1 1 1 H18 ? bmse000712 1 8 1 ? ? 2.069 ? ? ? 1 1 1 1 H19 ? bmse000712 1 8 1 ? ? 2.069 ? ? ? 1 1 1 1 H20 ? bmse000712 1 9 1 ? ? 1.789 ? ? ? 1 1 1 1 H19 ? bmse000712 1 9 1 ? ? 1.789 ? ? ? 1 1 1 1 H20 ? bmse000712 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000712 1 2 ? ? bmse000712 1 3 ? ? bmse000712 1 4 ? ? bmse000712 1 5 ? ? bmse000712 1 6 ? ? bmse000712 1 7 ? ? bmse000712 1 8 ? ? bmse000712 1 9 ? ? bmse000712 1 10 ? ? bmse000712 1 11 ? ? bmse000712 1 12 ? ? bmse000712 1 13 ? ? bmse000712 1 14 ? ? bmse000712 1 15 ? ? bmse000712 1 16 ? ? bmse000712 1 17 ? ? bmse000712 1 18 ? ? bmse000712 1 19 ? ? bmse000712 1 20 ? ? bmse000712 1 21 ? ? bmse000712 1 22 ? ? bmse000712 1 23 ? ? bmse000712 1 24 ? ? bmse000712 1 25 ? ? bmse000712 1 26 ? ? bmse000712 1 27 ? ? bmse000712 1 28 ? ? bmse000712 1 29 ? ? bmse000712 1 30 ? ? bmse000712 1 31 ? ? bmse000712 1 32 ? ? bmse000712 1 33 ? ? bmse000712 1 34 ? ? bmse000712 1 35 ? ? bmse000712 1 36 ? ? bmse000712 1 37 ? ? bmse000712 1 38 ? ? bmse000712 1 39 ? ? bmse000712 1 40 ? ? bmse000712 1 41 ? ? bmse000712 1 42 ? ? bmse000712 1 43 ? ? bmse000712 1 44 ? ? bmse000712 1 45 ? ? bmse000712 1 46 ? ? bmse000712 1 47 ? ? bmse000712 1 48 ? ? bmse000712 1 49 ? ? bmse000712 1 50 ? ? bmse000712 1 51 ? ? bmse000712 1 52 ? ? bmse000712 1 53 ? ? bmse000712 1 54 ? ? bmse000712 1 55 ? ? bmse000712 1 56 ? ? bmse000712 1 57 ? ? bmse000712 1 58 ? ? bmse000712 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 85073752 ? Height bmse000712 1 2 86459736 ? Height bmse000712 1 3 33932436 ? Height bmse000712 1 4 37200560 ? Height bmse000712 1 5 37165404 ? Height bmse000712 1 6 33397124 ? Height bmse000712 1 7 57833116 ? Height bmse000712 1 8 57564964 ? Height bmse000712 1 9 8624492 ? Height bmse000712 1 10 12022670 ? Height bmse000712 1 11 20266704 ? Height bmse000712 1 12 28258026 ? Height bmse000712 1 13 21147548 ? Height bmse000712 1 14 29028580 ? Height bmse000712 1 15 21399982 ? Height bmse000712 1 16 13109572 ? Height bmse000712 1 17 9804050 ? Height bmse000712 1 18 39509036 ? Height bmse000712 1 19 38707788 ? Height bmse000712 1 20 58220948 ? Height bmse000712 1 21 55282948 ? Height bmse000712 1 22 55302040 ? Height bmse000712 1 23 54184628 ? Height bmse000712 1 24 40513568 ? Height bmse000712 1 25 38664316 ? Height bmse000712 1 26 8527903 ? Height bmse000712 1 27 17869760 ? Height bmse000712 1 28 19248800 ? Height bmse000712 1 29 17923546 ? Height bmse000712 1 30 18272764 ? Height bmse000712 1 31 23416774 ? Height bmse000712 1 32 21125170 ? Height bmse000712 1 33 16127846 ? Height bmse000712 1 34 18100058 ? Height bmse000712 1 35 10703159 ? Height bmse000712 1 36 10626360 ? Height bmse000712 1 37 22519152 ? Height bmse000712 1 38 18665784 ? Height bmse000712 1 39 34761216 ? Height bmse000712 1 40 38414876 ? Height bmse000712 1 41 33185030 ? Height bmse000712 1 42 47581984 ? Height bmse000712 1 43 34232852 ? Height bmse000712 1 44 47410556 ? Height bmse000712 1 45 30093604 ? Height bmse000712 1 46 23955762 ? Height bmse000712 1 47 15634834 ? Height bmse000712 1 48 11179142 ? Height bmse000712 1 49 9816830 ? Height bmse000712 1 50 22271636 ? Height bmse000712 1 51 19833080 ? Height bmse000712 1 52 15220983 ? Height bmse000712 1 53 23330442 ? Height bmse000712 1 54 23264808 ? Height bmse000712 1 55 25472634 ? Height bmse000712 1 56 13443254 ? Height bmse000712 1 57 19864174 ? Height bmse000712 1 58 8105435 ? Height bmse000712 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.900 ? bmse000712 1 2 1 7.885 ? bmse000712 1 3 1 6.075 ? bmse000712 1 4 1 6.070 ? bmse000712 1 5 1 6.062 ? bmse000712 1 6 1 6.055 ? bmse000712 1 7 1 6.022 ? bmse000712 1 8 1 6.008 ? bmse000712 1 9 1 4.269 ? bmse000712 1 10 1 4.262 ? bmse000712 1 11 1 4.257 ? bmse000712 1 12 1 4.250 ? bmse000712 1 13 1 4.245 ? bmse000712 1 14 1 4.239 ? bmse000712 1 15 1 4.232 ? bmse000712 1 16 1 4.227 ? bmse000712 1 17 1 4.221 ? bmse000712 1 18 1 3.895 ? bmse000712 1 19 1 3.889 ? bmse000712 1 20 1 3.871 ? bmse000712 1 21 1 3.865 ? bmse000712 1 22 1 3.757 ? bmse000712 1 23 1 3.746 ? bmse000712 1 24 1 3.732 ? bmse000712 1 25 1 3.721 ? bmse000712 1 26 1 2.490 ? bmse000712 1 27 1 2.475 ? bmse000712 1 28 1 2.461 ? bmse000712 1 29 1 2.456 ? bmse000712 1 30 1 2.454 ? bmse000712 1 31 1 2.448 ? bmse000712 1 32 1 2.442 ? bmse000712 1 33 1 2.433 ? bmse000712 1 34 1 2.427 ? bmse000712 1 35 1 2.411 ? bmse000712 1 36 1 2.107 ? bmse000712 1 37 1 2.101 ? bmse000712 1 38 1 2.094 ? bmse000712 1 39 1 2.084 ? bmse000712 1 40 1 2.078 ? bmse000712 1 41 1 2.074 ? bmse000712 1 42 1 2.067 ? bmse000712 1 43 1 2.063 ? bmse000712 1 44 1 2.056 ? bmse000712 1 45 1 2.050 ? bmse000712 1 46 1 2.042 ? bmse000712 1 47 1 2.030 ? bmse000712 1 48 1 2.024 ? bmse000712 1 49 1 1.829 ? bmse000712 1 50 1 1.811 ? bmse000712 1 51 1 1.807 ? bmse000712 1 52 1 1.803 ? bmse000712 1 53 1 1.791 ? bmse000712 1 54 1 1.790 ? bmse000712 1 55 1 1.785 ? bmse000712 1 56 1 1.772 ? bmse000712 1 57 1 1.766 ? bmse000712 1 58 1 1.746 ? bmse000712 1 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 bmse000712 _Spectral_peak_list.ID 2 _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 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000712 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000712 2 2 $software_2 ? ? bmse000712 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000712 2 2 ? ? bmse000712 2 3 ? ? bmse000712 2 4 ? ? bmse000712 2 5 ? ? bmse000712 2 6 ? ? bmse000712 2 7 ? ? bmse000712 2 8 ? ? bmse000712 2 9 ? ? bmse000712 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.858 ? ? ? ? bmse000712 2 2 1 160.36 ? ? ? ? bmse000712 2 3 1 144.306 ? ? ? ? bmse000712 2 4 1 98.332 ? ? ? ? bmse000712 2 5 1 89.74 ? ? ? ? bmse000712 2 6 1 84.935 ? ? ? ? bmse000712 2 7 1 65.39 ? ? ? ? bmse000712 2 8 1 34.608 ? ? ? ? bmse000712 2 9 1 27.451 ? ? ? ? bmse000712 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 168.858 ? ? ? 1 1 1 1 C15 ? bmse000712 2 2 1 ? ? 160.36 ? ? ? 1 1 1 1 C13 ? bmse000712 2 3 1 ? ? 144.306 ? ? ? 1 1 1 1 C12 ? bmse000712 2 4 1 ? ? 98.332 ? ? ? 1 1 1 1 C14 ? bmse000712 2 5 1 ? ? 89.74 ? ? ? 1 1 1 1 C7 ? bmse000712 2 6 1 ? ? 84.935 ? ? ? 1 1 1 1 C10 ? bmse000712 2 7 1 ? ? 65.39 ? ? ? 1 1 1 1 C11 ? bmse000712 2 8 1 ? ? 34.608 ? ? ? 1 1 1 1 C8 ? bmse000712 2 9 1 ? ? 27.451 ? ? ? 1 1 1 1 C9 ? bmse000712 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000712 2 2 ? ? bmse000712 2 3 ? ? bmse000712 2 4 ? ? bmse000712 2 5 ? ? bmse000712 2 6 ? ? bmse000712 2 7 ? ? bmse000712 2 8 ? ? bmse000712 2 9 ? ? bmse000712 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 139773648 ? Height bmse000712 2 2 133582784 ? Height bmse000712 2 3 328258144 ? Height bmse000712 2 4 291132768 ? Height bmse000712 2 5 416421856 ? Height bmse000712 2 6 240291088 ? Height bmse000712 2 7 394400256 ? Height bmse000712 2 8 317154944 ? Height bmse000712 2 9 388076992 ? Height bmse000712 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 168.878 ? bmse000712 2 2 1 160.380 ? bmse000712 2 3 1 144.316 ? bmse000712 2 4 1 98.335 ? bmse000712 2 5 1 89.758 ? bmse000712 2 6 1 84.932 ? bmse000712 2 7 1 65.402 ? bmse000712 2 8 1 34.607 ? bmse000712 2 9 1 27.460 ? bmse000712 2 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 bmse000712 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000712 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000712 3 2 $software_2 ? ? bmse000712 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000712 3 2 ? ? bmse000712 3 3 ? ? bmse000712 3 4 ? ? bmse000712 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.307 ? ? ? ? bmse000712 3 2 1 98.335 ? ? ? ? bmse000712 3 3 1 89.744 ? ? ? ? bmse000712 3 4 1 84.939 ? ? ? ? bmse000712 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 144.307 ? ? ? 1 1 1 1 C12 ? bmse000712 3 2 1 ? ? 98.335 ? ? ? 1 1 1 1 C14 ? bmse000712 3 3 1 ? ? 89.744 ? ? ? 1 1 1 1 C7 ? bmse000712 3 4 1 ? ? 84.939 ? ? ? 1 1 1 1 C10 ? bmse000712 3 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 bmse000712 _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 DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000712 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000712 4 2 $software_2 ? ? bmse000712 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000712 4 2 ? ? bmse000712 4 3 ? ? bmse000712 4 4 ? ? bmse000712 4 5 ? ? bmse000712 4 6 ? ? bmse000712 4 7 ? ? bmse000712 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.308 ? positive ? ? bmse000712 4 2 1 98.335 ? positive ? ? bmse000712 4 3 1 89.744 ? positive ? ? bmse000712 4 4 1 84.939 ? positive ? ? bmse000712 4 5 1 65.392 ? negative ? ? bmse000712 4 6 1 34.613 ? negative ? ? bmse000712 4 7 1 27.453 ? negative ? ? bmse000712 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 144.308 ? ? ? 1 1 1 1 C12 ? bmse000712 4 2 1 ? ? 98.335 ? ? ? 1 1 1 1 C14 ? bmse000712 4 3 1 ? ? 89.744 ? ? ? 1 1 1 1 C7 ? bmse000712 4 4 1 ? ? 84.939 ? ? ? 1 1 1 1 C10 ? bmse000712 4 5 1 ? ? 65.392 ? ? ? 1 1 1 1 C11 ? bmse000712 4 6 1 ? ? 34.613 ? ? ? 1 1 1 1 C8 ? bmse000712 4 7 1 ? ? 27.453 ? ? ? 1 1 1 1 C9 ? bmse000712 4 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 bmse000712 _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 '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000712 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000712 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000712 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000712 5 2 ? ? bmse000712 5 3 ? ? bmse000712 5 4 ? ? bmse000712 5 5 ? ? bmse000712 5 6 ? ? bmse000712 5 7 ? ? bmse000712 5 8 ? ? bmse000712 5 9 ? ? bmse000712 5 10 ? ? bmse000712 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.889 ? ? ? ? bmse000712 5 1 2 144.258 ? ? ? ? bmse000712 5 2 1 6.017 ? ? ? ? bmse000712 5 2 2 98.275 ? ? ? ? bmse000712 5 3 1 6.068 ? ? ? ? bmse000712 5 3 2 89.687 ? ? ? ? bmse000712 5 4 1 4.245 ? ? ? ? bmse000712 5 4 2 84.903 ? ? ? ? bmse000712 5 5 1 3.875 ? ? ? ? bmse000712 5 5 2 65.345 ? ? ? ? bmse000712 5 6 1 3.745 ? ? ? ? bmse000712 5 6 2 65.324 ? ? ? ? bmse000712 5 7 1 2.452 ? ? ? ? bmse000712 5 7 2 34.583 ? ? ? ? bmse000712 5 8 1 2.081 ? ? ? ? bmse000712 5 8 2 34.583 ? ? ? ? bmse000712 5 9 1 2.06 ? ? ? ? bmse000712 5 9 2 27.433 ? ? ? ? bmse000712 5 10 1 1.793 ? ? ? ? bmse000712 5 10 2 27.433 ? ? ? ? bmse000712 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.889 ? ? ? 1 1 1 1 H24 "Long range coupling with peak(s)toc14" bmse000712 5 1 2 ? ? 144.258 ? ? ? 1 1 1 1 C12 "Long range coupling with peak(s)toc14" bmse000712 5 2 1 ? ? 6.017 ? ? ? 1 1 1 1 H25 ? bmse000712 5 2 2 ? ? 98.275 ? ? ? 1 1 1 1 C14 ? bmse000712 5 3 1 ? ? 6.068 ? ? ? 1 1 1 1 H16 "Long range coupling with peak(s)toc8" bmse000712 5 3 2 ? ? 89.687 ? ? ? 1 1 1 1 C7 "Long range coupling with peak(s)toc8" bmse000712 5 4 1 ? ? 4.245 ? ? ? 1 1 1 1 H21 ? bmse000712 5 4 2 ? ? 84.903 ? ? ? 1 1 1 1 C10 ? bmse000712 5 5 1 ? ? 3.875 ? ? ? 1 1 1 1 H22 ? bmse000712 5 5 1 ? ? 3.875 ? ? ? 1 1 1 1 H23 ? bmse000712 5 5 2 ? ? 65.345 ? ? ? 1 1 1 1 C11 ? bmse000712 5 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H22 ? bmse000712 5 6 1 ? ? 3.745 ? ? ? 1 1 1 1 H23 ? bmse000712 5 6 2 ? ? 65.324 ? ? ? 1 1 1 1 C11 ? bmse000712 5 7 1 ? ? 2.452 ? ? ? 1 1 1 1 H17 "Long range coupling with peak(s)toc9" bmse000712 5 7 1 ? ? 2.452 ? ? ? 1 1 1 1 H18 "Long range coupling with peak(s)toc9" bmse000712 5 7 2 ? ? 34.583 ? ? ? 1 1 1 1 C8 "Long range coupling with peak(s)toc9" bmse000712 5 8 1 ? ? 2.081 ? ? ? 1 1 1 1 H17 ? bmse000712 5 8 1 ? ? 2.081 ? ? ? 1 1 1 1 H18 ? bmse000712 5 8 2 ? ? 34.583 ? ? ? 1 1 1 1 C8 ? bmse000712 5 9 1 ? ? 2.06 ? ? ? 1 1 1 1 H19 ? bmse000712 5 9 1 ? ? 2.06 ? ? ? 1 1 1 1 H20 ? bmse000712 5 9 2 ? ? 27.433 ? ? ? 1 1 1 1 C9 ? bmse000712 5 10 1 ? ? 1.793 ? ? ? 1 1 1 1 H19 ? bmse000712 5 10 1 ? ? 1.793 ? ? ? 1 1 1 1 H20 ? bmse000712 5 10 2 ? ? 27.433 ? ? ? 1 1 1 1 C9 ? bmse000712 5 stop_ save_