data_bmse000945 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000945 _Entry.Title flavone _Entry.Version_type update _Entry.Submission_date 2012-04-13 _Entry.Accession_date 2012-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name flavone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000945 2 Mark Anderson ? E. ? bmse000945 3 John Markley ? L. ? bmse000945 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000945 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 50 bmse000945 "1H chemical shifts" 31 bmse000945 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-04-13 2012-04-13 original BMRB "Original spectra from MMC" bmse000945 2 2012-06-05 2012-06-05 original BMRB "Removed bad 1H transitions" bmse000945 3 2012-06-06 2012-06-06 update BMRB "removed existing spectral peaks" bmse000945 4 2012-06-06 2012-06-06 update BMRB "Updating transitions; fixed peak description" bmse000945 5 2012-06-21 2012-06-21 update BMRB "removed existing spectral peaks" bmse000945 6 2012-06-21 2012-06-21 update BMRB "Updating transitions; fixed peak description" bmse000945 7 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000945 8 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080946 to database loop" bmse000945 9 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000945 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000945 _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. ? bmse000945 1 2 T. Barrett T. ? ? bmse000945 1 3 D. Benson D. A. ? bmse000945 1 4 S. Bryant S. H. ? bmse000945 1 5 K. Canese K. ? ? bmse000945 1 6 V. Chetvenin V. ? ? bmse000945 1 7 D. Church D. M. ? bmse000945 1 8 M. DiCuccio M. ? ? bmse000945 1 9 R. Edgar R. ? ? bmse000945 1 10 S. Federhen S. ? ? bmse000945 1 11 L. Geer L. Y. ? bmse000945 1 12 W. Helmberg W. ? ? bmse000945 1 13 Y. Kapustin Y. ? ? bmse000945 1 14 D. Kenton D. L. ? bmse000945 1 15 O. Khovayko O. ? ? bmse000945 1 16 D. Lipman D. J. ? bmse000945 1 17 T. Madden T. L. ? bmse000945 1 18 D. Maglott D. R. ? bmse000945 1 19 J. Ostell J. ? ? bmse000945 1 20 K. Pruitt K. D. ? bmse000945 1 21 G. Schuler G. D. ? bmse000945 1 22 L. Schriml L. M. ? bmse000945 1 23 E. Sequeira E. ? ? bmse000945 1 24 S. Sherry S. T. ? bmse000945 1 25 K. Sirotkin K. ? ? bmse000945 1 26 A. Souvorov A. ? ? bmse000945 1 27 G. Starchenko G. ? ? bmse000945 1 28 T. Suzek T. O. ? bmse000945 1 29 R. Tatusov R. ? ? bmse000945 1 30 T. Tatusova T. A. ? bmse000945 1 31 L. Bagner L. ? ? bmse000945 1 32 E. Yaschenko E. ? ? bmse000945 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000945 _Assembly.ID 1 _Assembly.Name Flavone _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 Flavone 1 $Flavone yes native no no ? ? ? bmse000945 1 stop_ save_ save_Flavone _Entity.Sf_category entity _Entity.Sf_framecode Flavone _Entity.Entry_ID bmse000945 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Flavone _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 bmse000945 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 bmse000945 _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 $Flavone . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000945 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 bmse000945 _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 $Flavone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000945 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000945 _Chem_comp.ID 1 _Chem_comp.Name Flavone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000945 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H ; _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 'C15 H10 O2' _Chem_comp.Formula_weight 222.2387 _Chem_comp.Formula_mono_iso_wt_nat 222.0680795652 _Chem_comp.Formula_mono_iso_wt_13C 237.1184021322 _Chem_comp.Formula_mono_iso_wt_15N 222.0680795652 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1184021322 _Chem_comp.Image_file_name standards/flavone/lit/10680.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/flavone/lit/10680.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 Flavone synonym bmse000945 1 2-Phenylbenzopyran-4-one synonym bmse000945 1 2-Phenyl-4H-chromen-4-one synonym bmse000945 1 "4H-1-Benzopyran-4-one, 2-phenyl-" synonym bmse000945 1 "4H-1-benzopyran-4-one, 2-phenyl-" synonym bmse000945 1 2-Phenylchromone synonym bmse000945 1 2-Phenyl-4H-benzopyran-4-one synonym bmse000945 1 2-Phenyl-4-chromone synonym bmse000945 1 2-Phenyl-4-benzopyron synonym bmse000945 1 2-phenyl-4H-chromen-4-one synonym bmse000945 1 2-Phenyl-4H-1-benzopyran-4-one synonym bmse000945 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 2-phenylchromen-4-one PUBCHEM_IUPAC_NAME bmse000945 1 flavone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000945 1 2-phenylchromen-4-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000945 1 2-phenyl-1-benzopyran-4-one PUBCHEM_IUPAC_CAS_NAME bmse000945 1 2-phenylchromen-4-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000945 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 bmse000945 1 isomeric C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 bmse000945 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 5.4641 0.7500 bmse000945 1 O2 O ? ? ? ? 5.4641 -2.2500 bmse000945 1 C3 C ? ? ? ? 6.3301 -0.7500 bmse000945 1 C4 C ? ? ? ? 4.5981 0.2500 bmse000945 1 C5 C ? ? ? ? 6.3301 0.2500 bmse000945 1 C6 C ? ? ? ? 3.7320 0.7500 bmse000945 1 C7 C ? ? ? ? 5.4641 -1.2500 bmse000945 1 C8 C ? ? ? ? 4.5981 -0.7500 bmse000945 1 C9 C ? ? ? ? 7.2241 -1.2847 bmse000945 1 C10 C ? ? ? ? 7.2241 0.7847 bmse000945 1 C11 C ? ? ? ? 3.7320 1.7500 bmse000945 1 C12 C ? ? ? ? 2.8660 0.2500 bmse000945 1 C13 C ? ? ? ? 8.1301 -0.7708 bmse000945 1 C14 C ? ? ? ? 8.1301 0.2708 bmse000945 1 C15 C ? ? ? ? 2.8660 2.2500 bmse000945 1 C16 C ? ? ? ? 2.0000 0.7500 bmse000945 1 C17 C ? ? ? ? 2.0000 1.7500 bmse000945 1 H18 H ? ? ? ? 4.0611 -1.0600 bmse000945 1 H19 H ? ? ? ? 7.2169 -1.9046 bmse000945 1 H20 H ? ? ? ? 7.2169 1.4046 bmse000945 1 H21 H ? ? ? ? 4.2690 2.0600 bmse000945 1 H22 H ? ? ? ? 2.8660 -0.3700 bmse000945 1 H23 H ? ? ? ? 8.6659 -1.0829 bmse000945 1 H24 H ? ? ? ? 8.6659 0.5829 bmse000945 1 H25 H ? ? ? ? 2.8660 2.8700 bmse000945 1 H26 H ? ? ? ? 1.4631 0.4400 bmse000945 1 H27 H ? ? ? ? 1.4631 2.0600 bmse000945 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 ? bmse000945 1 O2 O2 ? bmse000945 1 C3 C3 ? bmse000945 1 C4 C4 ? bmse000945 1 C5 C5 ? bmse000945 1 C6 C6 ? bmse000945 1 C7 C7 ? bmse000945 1 C8 C8 ? bmse000945 1 C9 C9 ? bmse000945 1 C10 C10 ? bmse000945 1 C11 C11 ? bmse000945 1 C12 C12 ? bmse000945 1 C13 C13 ? bmse000945 1 C14 C14 ? bmse000945 1 C15 C15 ? bmse000945 1 C16 C16 ? bmse000945 1 C17 C17 ? bmse000945 1 H18 H18 ? bmse000945 1 H19 H19 ? bmse000945 1 H20 H20 ? bmse000945 1 H21 H21 ? bmse000945 1 H22 H22 ? bmse000945 1 H23 H23 ? bmse000945 1 H24 H24 ? bmse000945 1 H25 H25 ? bmse000945 1 H26 H26 ? bmse000945 1 H27 H27 ? bmse000945 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 C4 ? bmse000945 1 2 covalent SING O1 C5 ? bmse000945 1 3 covalent DOUB O2 C7 ? bmse000945 1 4 covalent SING C3 C5 ? bmse000945 1 5 covalent SING C3 C7 ? bmse000945 1 6 covalent DOUB C3 C9 ? bmse000945 1 7 covalent SING C4 C6 ? bmse000945 1 8 covalent DOUB C4 C8 ? bmse000945 1 9 covalent DOUB C5 C10 ? bmse000945 1 10 covalent DOUB C6 C11 ? bmse000945 1 11 covalent SING C6 C12 ? bmse000945 1 12 covalent SING C7 C8 ? bmse000945 1 13 covalent SING C8 H18 ? bmse000945 1 14 covalent SING C9 C13 ? bmse000945 1 15 covalent SING C9 H19 ? bmse000945 1 16 covalent SING C10 C14 ? bmse000945 1 17 covalent SING C10 H20 ? bmse000945 1 18 covalent SING C11 C15 ? bmse000945 1 19 covalent SING C11 H21 ? bmse000945 1 20 covalent DOUB C12 C16 ? bmse000945 1 21 covalent SING C12 H22 ? bmse000945 1 22 covalent DOUB C13 C14 ? bmse000945 1 23 covalent SING C13 H23 ? bmse000945 1 24 covalent SING C14 H24 ? bmse000945 1 25 covalent DOUB C15 C17 ? bmse000945 1 26 covalent SING C15 H25 ? bmse000945 1 27 covalent SING C16 C17 ? bmse000945 1 28 covalent SING C16 H26 ? bmse000945 1 29 covalent SING C17 H27 ? bmse000945 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 144080946 sid ? Flavone ? "matching entry" ? bmse000945 1 yes PubChem 10680 cid ? Flavone ? "matching entry" ? bmse000945 1 yes CAS 525-82-6 ? ? Flavone ? "matching entry" ? bmse000945 1 yes MMCD cq_06712 ? ? Flavone ? "matching entry" ? bmse000945 1 yes "MDL number" MFCD00006825 ? ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 894248 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 24894806 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 126524719 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 5422192 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 10525272 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 12229 sid ? Flavone ? "matching entry" ? bmse000945 1 no PubChem 589074 sid ? Flavone ? "matching entry" ? bmse000945 1 no "CAS Registry" 525-82-6 "registry number" ? Flavone ? "matching entry" ? bmse000945 1 no Sigma-Aldrich F2003_SIAL ? ? Flavone ? "matching entry" ? bmse000945 1 no 811 HMDB03075 ? ? Flavone ? "matching entry" ? bmse000945 1 no ZINC ZINC00057674 ? ? Flavone ? "matching entry" ? bmse000945 1 no NMRShiftDB 10016211 ? ? Flavone ? "matching entry" ? bmse000945 1 no KEGG C10043 "compound ID" ? Flavone ? "matching entry" ? bmse000945 1 no ChemDB 3969680 ? ? Flavone ? "matching entry" ? bmse000945 1 no "NIST Chemistry WebBook" 2305128417 ? ? Flavone ? "matching entry" ? bmse000945 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 bmse000945 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000945 _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 Flavone "natural abundance" 1 $Flavone ? Solute 100 ? ? mM ? aldrich ? ? bmse000945 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000945 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000945 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 bmse000945 _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 n/a ? pH bmse000945 1 temperature 298 ? K bmse000945 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000945 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000945 1 Processing bmse000945 1 "Data analysis" bmse000945 1 "Peak picking" bmse000945 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000945 _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 bmse000945 _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 ? ? bmse000945 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000945 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/flavone/nmr/bmse000945/1H/ "Time-domain (raw spectral data)" ? bmse000945 1 1 standards/flavone/nmr/bmse000945/spectra_png/1H/00.png "Spectral image" ? bmse000945 1 1 standards/flavone/nmr/bmse000945/spectra_png/1H/01.png "Spectral image" ? bmse000945 1 2 standards/flavone/nmr/bmse000945/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000945 1 2 standards/flavone/nmr/bmse000945/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000945 1 2 standards/flavone/nmr/bmse000945/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000945 1 3 standards/flavone/nmr/bmse000945/13C/ "Time-domain (raw spectral data)" ? bmse000945 1 3 standards/flavone/nmr/bmse000945/spectra_png/13C/00.png "Spectral image" ? bmse000945 1 3 standards/flavone/nmr/bmse000945/spectra_png/13C/01.png "Spectral image" ? bmse000945 1 4 standards/flavone/nmr/bmse000945/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000945 1 4 standards/flavone/nmr/bmse000945/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000945 1 4 standards/flavone/nmr/bmse000945/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000945 1 5 standards/flavone/nmr/bmse000945/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000945 1 5 standards/flavone/nmr/bmse000945/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000945 1 5 standards/flavone/nmr/bmse000945/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000945 1 6 standards/flavone/nmr/bmse000945/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000945 1 6 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000945 1 6 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000945 1 7 standards/flavone/nmr/bmse000945/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000945 1 7 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000945 1 7 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000945 1 8 standards/flavone/nmr/bmse000945/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000945 1 8 standards/flavone/nmr/bmse000945/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000945 1 8 standards/flavone/nmr/bmse000945/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000945 1 9 standards/flavone/nmr/bmse000945/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000945 1 9 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000945 1 9 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000945 1 10 standards/flavone/nmr/bmse000945/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000945 1 10 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000945 1 10 standards/flavone/nmr/bmse000945/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000945 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 bmse000945 _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 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000945 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000945 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 bmse000945 _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 bmse000945 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000945 1 3 "1D 13C" 1 $sample_1 bmse000945 1 4 "1D DEPT90" 1 $sample_1 bmse000945 1 5 "1D DEPT135" 1 $sample_1 bmse000945 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000945 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000945 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000945 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000945 1 10 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000945 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 ? ? bmse000945 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 C3 C 13 131.732 ? ? 1 ? ? ? C3 ? bmse000945 1 2 1 1 1 C4 C 13 163.406 ? ? 1 ? ? ? C4 ? bmse000945 1 3 1 1 1 C5 C 13 156.239 ? ? 1 ? ? ? C5 ? bmse000945 1 4 1 1 1 C6 C 13 123.924 ? ? 1 ? ? ? C6 ? bmse000945 1 5 1 1 1 C7 C 13 178.503 ? ? 1 ? ? ? C7 ? bmse000945 1 6 1 1 1 C8 C 13 107.561 ? ? 1 ? ? ? C8 ? bmse000945 1 7 1 1 1 C9 C 13 133.806 ? ? 4 ? ? ? C9 ? bmse000945 1 8 1 1 1 C9 C 13 131.629 ? ? 4 ? ? ? C9 ? bmse000945 1 9 1 1 1 C9 C 13 129.050 ? ? 4 ? ? ? C9 ? bmse000945 1 10 1 1 1 C9 C 13 125.685 ? ? 4 ? ? ? C9 ? bmse000945 1 11 1 1 1 C9 C 13 125.244 ? ? 4 ? ? ? C9 ? bmse000945 1 12 1 1 1 C9 C 13 118.100 ? ? 4 ? ? ? C9 ? bmse000945 1 13 1 1 1 C10 C 13 133.806 ? ? 4 ? ? ? C10 ? bmse000945 1 14 1 1 1 C10 C 13 131.629 ? ? 4 ? ? ? C10 ? bmse000945 1 15 1 1 1 C10 C 13 129.050 ? ? 4 ? ? ? C10 ? bmse000945 1 16 1 1 1 C10 C 13 125.685 ? ? 4 ? ? ? C10 ? bmse000945 1 17 1 1 1 C10 C 13 125.244 ? ? 4 ? ? ? C10 ? bmse000945 1 18 1 1 1 C10 C 13 118.100 ? ? 4 ? ? ? C10 ? bmse000945 1 19 1 1 1 C11 C 13 126.288 ? ? 1 ? ? ? C11 ? bmse000945 1 20 1 1 1 C12 C 13 126.288 ? ? 1 ? ? ? C12 ? bmse000945 1 21 1 1 1 C13 C 13 133.806 ? ? 4 ? ? ? C13 ? bmse000945 1 22 1 1 1 C13 C 13 131.629 ? ? 4 ? ? ? C13 ? bmse000945 1 23 1 1 1 C13 C 13 129.050 ? ? 4 ? ? ? C13 ? bmse000945 1 24 1 1 1 C13 C 13 125.685 ? ? 4 ? ? ? C13 ? bmse000945 1 25 1 1 1 C13 C 13 125.244 ? ? 4 ? ? ? C13 ? bmse000945 1 26 1 1 1 C13 C 13 118.100 ? ? 4 ? ? ? C13 ? bmse000945 1 27 1 1 1 C14 C 13 133.806 ? ? 4 ? ? ? C14 ? bmse000945 1 28 1 1 1 C14 C 13 131.629 ? ? 4 ? ? ? C14 ? bmse000945 1 29 1 1 1 C14 C 13 129.050 ? ? 4 ? ? ? C14 ? bmse000945 1 30 1 1 1 C14 C 13 125.685 ? ? 4 ? ? ? C14 ? bmse000945 1 31 1 1 1 C14 C 13 125.244 ? ? 4 ? ? ? C14 ? bmse000945 1 32 1 1 1 C14 C 13 118.100 ? ? 4 ? ? ? C14 ? bmse000945 1 33 1 1 1 C15 C 13 133.806 ? ? 4 ? ? ? C15 ? bmse000945 1 34 1 1 1 C15 C 13 131.629 ? ? 4 ? ? ? C15 ? bmse000945 1 35 1 1 1 C15 C 13 129.050 ? ? 4 ? ? ? C15 ? bmse000945 1 36 1 1 1 C15 C 13 125.685 ? ? 4 ? ? ? C15 ? bmse000945 1 37 1 1 1 C15 C 13 125.244 ? ? 4 ? ? ? C15 ? bmse000945 1 38 1 1 1 C15 C 13 118.100 ? ? 4 ? ? ? C15 ? bmse000945 1 39 1 1 1 C16 C 13 133.806 ? ? 4 ? ? ? C16 ? bmse000945 1 40 1 1 1 C16 C 13 131.629 ? ? 4 ? ? ? C16 ? bmse000945 1 41 1 1 1 C16 C 13 129.050 ? ? 4 ? ? ? C16 ? bmse000945 1 42 1 1 1 C16 C 13 125.685 ? ? 4 ? ? ? C16 ? bmse000945 1 43 1 1 1 C16 C 13 125.244 ? ? 4 ? ? ? C16 ? bmse000945 1 44 1 1 1 C16 C 13 118.100 ? ? 4 ? ? ? C16 ? bmse000945 1 45 1 1 1 C17 C 13 133.806 ? ? 4 ? ? ? C17 ? bmse000945 1 46 1 1 1 C17 C 13 131.629 ? ? 4 ? ? ? C17 ? bmse000945 1 47 1 1 1 C17 C 13 129.050 ? ? 4 ? ? ? C17 ? bmse000945 1 48 1 1 1 C17 C 13 125.685 ? ? 4 ? ? ? C17 ? bmse000945 1 49 1 1 1 C17 C 13 125.244 ? ? 4 ? ? ? C17 ? bmse000945 1 50 1 1 1 C17 C 13 118.100 ? ? 4 ? ? ? C17 ? bmse000945 1 51 1 1 1 H18 H 1 6.835 ? ? 1 ? ? ? H18 ? bmse000945 1 52 1 1 1 H19 H 1 8.237 ? ? 4 ? ? ? H19 ? bmse000945 1 53 1 1 1 H19 H 1 7.705 ? ? 4 ? ? ? H19 ? bmse000945 1 54 1 1 1 H19 H 1 7.550 ? ? 4 ? ? ? H19 ? bmse000945 1 55 1 1 1 H19 H 1 7.425 ? ? 4 ? ? ? H19 ? bmse000945 1 56 1 1 1 H20 H 1 8.237 ? ? 4 ? ? ? H20 ? bmse000945 1 57 1 1 1 H20 H 1 7.705 ? ? 4 ? ? ? H20 ? bmse000945 1 58 1 1 1 H20 H 1 7.550 ? ? 4 ? ? ? H20 ? bmse000945 1 59 1 1 1 H20 H 1 7.425 ? ? 4 ? ? ? H20 ? bmse000945 1 60 1 1 1 H21 H 1 7.931 ? ? 1 ? ? ? H21 ? bmse000945 1 61 1 1 1 H22 H 1 7.931 ? ? 1 ? ? ? H22 ? bmse000945 1 62 1 1 1 H23 H 1 8.237 ? ? 4 ? ? ? H23 ? bmse000945 1 63 1 1 1 H23 H 1 7.705 ? ? 4 ? ? ? H23 ? bmse000945 1 64 1 1 1 H23 H 1 7.550 ? ? 4 ? ? ? H23 ? bmse000945 1 65 1 1 1 H23 H 1 7.425 ? ? 4 ? ? ? H23 ? bmse000945 1 66 1 1 1 H24 H 1 8.237 ? ? 4 ? ? ? H24 ? bmse000945 1 67 1 1 1 H24 H 1 7.705 ? ? 4 ? ? ? H24 ? bmse000945 1 68 1 1 1 H24 H 1 7.550 ? ? 4 ? ? ? H24 ? bmse000945 1 69 1 1 1 H24 H 1 7.425 ? ? 4 ? ? ? H24 ? bmse000945 1 70 1 1 1 H25 H 1 8.237 ? ? 4 ? ? ? H25 ? bmse000945 1 71 1 1 1 H25 H 1 7.705 ? ? 4 ? ? ? H25 ? bmse000945 1 72 1 1 1 H25 H 1 7.550 ? ? 4 ? ? ? H25 ? bmse000945 1 73 1 1 1 H25 H 1 7.425 ? ? 4 ? ? ? H25 ? bmse000945 1 74 1 1 1 H26 H 1 8.237 ? ? 4 ? ? ? H26 ? bmse000945 1 75 1 1 1 H26 H 1 7.705 ? ? 4 ? ? ? H26 ? bmse000945 1 76 1 1 1 H26 H 1 7.550 ? ? 4 ? ? ? H26 ? bmse000945 1 77 1 1 1 H26 H 1 7.425 ? ? 4 ? ? ? H26 ? bmse000945 1 78 1 1 1 H27 H 1 8.237 ? ? 4 ? ? ? H27 ? bmse000945 1 79 1 1 1 H27 H 1 7.705 ? ? 4 ? ? ? H27 ? bmse000945 1 80 1 1 1 H27 H 1 7.550 ? ? 4 ? ? ? H27 ? bmse000945 1 81 1 1 1 H27 H 1 7.425 ? ? 4 ? ? ? H27 ? bmse000945 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 7 bmse000945 1 1 13 bmse000945 1 1 21 bmse000945 1 1 27 bmse000945 1 1 33 bmse000945 1 1 39 bmse000945 1 1 45 bmse000945 1 2 8 bmse000945 1 2 14 bmse000945 1 2 22 bmse000945 1 2 28 bmse000945 1 2 34 bmse000945 1 2 40 bmse000945 1 2 46 bmse000945 1 3 9 bmse000945 1 3 15 bmse000945 1 3 23 bmse000945 1 3 29 bmse000945 1 3 35 bmse000945 1 3 41 bmse000945 1 3 47 bmse000945 1 4 10 bmse000945 1 4 16 bmse000945 1 4 24 bmse000945 1 4 30 bmse000945 1 4 36 bmse000945 1 4 42 bmse000945 1 4 48 bmse000945 1 5 11 bmse000945 1 5 17 bmse000945 1 5 25 bmse000945 1 5 31 bmse000945 1 5 37 bmse000945 1 5 43 bmse000945 1 5 49 bmse000945 1 6 12 bmse000945 1 6 18 bmse000945 1 6 26 bmse000945 1 6 32 bmse000945 1 6 38 bmse000945 1 6 44 bmse000945 1 6 50 bmse000945 1 7 52 bmse000945 1 7 56 bmse000945 1 7 62 bmse000945 1 7 66 bmse000945 1 7 70 bmse000945 1 7 74 bmse000945 1 7 78 bmse000945 1 8 53 bmse000945 1 8 57 bmse000945 1 8 63 bmse000945 1 8 67 bmse000945 1 8 71 bmse000945 1 8 75 bmse000945 1 8 79 bmse000945 1 9 54 bmse000945 1 9 58 bmse000945 1 9 64 bmse000945 1 9 68 bmse000945 1 9 72 bmse000945 1 9 76 bmse000945 1 9 80 bmse000945 1 10 55 bmse000945 1 10 59 bmse000945 1 10 65 bmse000945 1 10 69 bmse000945 1 10 73 bmse000945 1 10 77 bmse000945 1 10 81 bmse000945 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 bmse000945 _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" ? 8012.82051282051 ? ? bmse000945 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 ? ? bmse000945 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000945 1 2 ? ? bmse000945 1 3 ? ? bmse000945 1 4 ? ? bmse000945 1 5 ? ? bmse000945 1 6 ? ? bmse000945 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 bmse000945 1 2 2 0.5 integration bmse000945 1 3 1 0.5 integration bmse000945 1 4 4 0.5 integration bmse000945 1 5 1 0.5 integration bmse000945 1 6 1 0.5 integration bmse000945 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 8.237 ? ? ? dd bmse000945 1 2 1 7.931 ? ? ? m bmse000945 1 3 1 7.705 ? ? ? m bmse000945 1 4 1 7.550 ? ? ? m bmse000945 1 5 1 7.425 ? ? ? m bmse000945 1 6 1 6.835 ? ? ? s bmse000945 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 ? ? 8.237 ? ? ? 1 1 1 1 H19 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H20 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H23 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H24 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H25 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H26 ? bmse000945 1 1 1 ? ? 8.237 ? ? ? 1 1 1 1 H27 ? bmse000945 1 2 1 ? ? 7.931 ? ? ? 1 1 1 1 H21 ? bmse000945 1 2 1 ? ? 7.931 ? ? ? 1 1 1 1 H22 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H19 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H20 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H23 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H24 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H25 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H26 ? bmse000945 1 3 1 ? ? 7.705 ? ? ? 1 1 1 1 H27 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H19 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H20 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H23 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H24 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H25 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H26 ? bmse000945 1 4 1 ? ? 7.550 ? ? ? 1 1 1 1 H27 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H19 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H20 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H23 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H24 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H25 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H26 ? bmse000945 1 5 1 ? ? 7.425 ? ? ? 1 1 1 1 H27 ? bmse000945 1 6 1 ? ? 6.835 ? ? ? 1 1 1 1 H18 ? bmse000945 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 ? ? bmse000945 1 2 ? ? bmse000945 1 3 ? ? bmse000945 1 4 ? ? bmse000945 1 5 ? ? bmse000945 1 6 ? ? bmse000945 1 7 ? ? bmse000945 1 8 ? ? bmse000945 1 9 ? ? bmse000945 1 10 ? ? bmse000945 1 11 ? ? bmse000945 1 12 ? ? bmse000945 1 13 ? ? bmse000945 1 14 ? ? bmse000945 1 15 ? ? bmse000945 1 16 ? ? bmse000945 1 17 ? ? bmse000945 1 18 ? ? bmse000945 1 19 ? ? bmse000945 1 20 ? ? bmse000945 1 21 ? ? bmse000945 1 22 ? ? bmse000945 1 23 ? ? bmse000945 1 24 ? ? bmse000945 1 25 ? ? bmse000945 1 26 ? ? bmse000945 1 27 ? ? bmse000945 1 28 ? ? bmse000945 1 29 ? ? bmse000945 1 30 ? ? bmse000945 1 31 ? ? bmse000945 1 32 ? ? bmse000945 1 33 ? ? bmse000945 1 34 ? ? bmse000945 1 35 ? ? bmse000945 1 36 ? ? bmse000945 1 37 ? ? bmse000945 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 2.92 ? Height bmse000945 1 2 2.88 ? Height bmse000945 1 3 2.99 ? Height bmse000945 1 4 2.84 ? Height bmse000945 1 5 1.07 ? Height bmse000945 1 6 5.48 ? Height bmse000945 1 7 6.06 ? Height bmse000945 1 8 2.82 ? Height bmse000945 1 9 2.43 ? Height bmse000945 1 10 4.78 ? Height bmse000945 1 11 6.09 ? Height bmse000945 1 12 1.89 ? Height bmse000945 1 13 1.88 ? Height bmse000945 1 14 2.34 ? Height bmse000945 1 15 3.90 ? Height bmse000945 1 16 2.41 ? Height bmse000945 1 17 2.55 ? Height bmse000945 1 18 2.40 ? Height bmse000945 1 19 4.49 ? Height bmse000945 1 20 3.69 ? Height bmse000945 1 21 3.72 ? Height bmse000945 1 22 3.58 ? Height bmse000945 1 23 1.86 ? Height bmse000945 1 24 2.56 ? Height bmse000945 1 25 2.03 ? Height bmse000945 1 26 9.58 ? Height bmse000945 1 27 4.07 ? Height bmse000945 1 28 5.59 ? Height bmse000945 1 29 1.25 ? Height bmse000945 1 30 1.47 ? Height bmse000945 1 31 2.42 ? Height bmse000945 1 32 2.33 ? Height bmse000945 1 33 4.15 ? Height bmse000945 1 34 2.01 ? Height bmse000945 1 35 1.88 ? Height bmse000945 1 36 1.93 ? Height bmse000945 1 37 15.00 ? Height bmse000945 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.2468 ? bmse000945 1 2 1 8.2435 ? bmse000945 1 3 1 8.2310 ? bmse000945 1 4 1 8.2277 ? bmse000945 1 5 1 7.9457 ? bmse000945 1 6 1 7.9400 ? bmse000945 1 7 1 7.9366 ? bmse000945 1 8 1 7.9331 ? bmse000945 1 9 1 7.9289 ? bmse000945 1 10 1 7.9253 ? bmse000945 1 11 1 7.9207 ? bmse000945 1 12 1 7.7217 ? bmse000945 1 13 1 7.7183 ? bmse000945 1 14 1 7.7074 ? bmse000945 1 15 1 7.7046 ? bmse000945 1 16 1 7.7015 ? bmse000945 1 17 1 7.6906 ? bmse000945 1 18 1 7.6873 ? bmse000945 1 19 1 7.5831 ? bmse000945 1 20 1 7.5671 ? bmse000945 1 21 1 7.5663 ? bmse000945 1 22 1 7.5655 ? bmse000945 1 23 1 7.5507 ? bmse000945 1 24 1 7.5475 ? bmse000945 1 25 1 7.5452 ? bmse000945 1 26 1 7.5390 ? bmse000945 1 27 1 7.5331 ? bmse000945 1 28 1 7.5243 ? bmse000945 1 29 1 7.5175 ? bmse000945 1 30 1 7.5138 ? bmse000945 1 31 1 7.4406 ? bmse000945 1 32 1 7.4389 ? bmse000945 1 33 1 7.4247 ? bmse000945 1 34 1 7.4105 ? bmse000945 1 35 1 7.4088 ? bmse000945 1 36 1 7.2679 ? bmse000945 1 37 1 6.8351 ? bmse000945 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 bmse000945 _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 ? ? bmse000945 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 ? ? bmse000945 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000945 2 2 ? ? bmse000945 2 3 ? ? bmse000945 2 4 ? ? bmse000945 2 5 ? ? bmse000945 2 6 ? ? bmse000945 2 7 ? ? bmse000945 2 8 ? ? bmse000945 2 9 ? ? bmse000945 2 10 ? ? bmse000945 2 11 ? ? bmse000945 2 12 ? ? bmse000945 2 13 ? ? bmse000945 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 1 178.503 ? ? ? ? bmse000945 2 2 1 163.406 ? ? ? ? bmse000945 2 3 1 156.239 ? ? ? ? bmse000945 2 4 1 133.806 ? ? ? ? bmse000945 2 5 1 131.732 ? ? ? ? bmse000945 2 6 1 131.629 ? ? ? ? bmse000945 2 7 1 129.050 ? ? ? ? bmse000945 2 8 1 126.288 ? ? ? ? bmse000945 2 9 1 125.685 ? ? ? ? bmse000945 2 10 1 125.244 ? ? ? ? bmse000945 2 11 1 123.924 ? ? ? ? bmse000945 2 12 1 118.100 ? ? ? ? bmse000945 2 13 1 107.561 ? ? ? ? bmse000945 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 ? ? 178.503 ? ? ? 1 1 1 1 C7 ? bmse000945 2 2 1 ? ? 163.406 ? ? ? 1 1 1 1 C4 ? bmse000945 2 3 1 ? ? 156.239 ? ? ? 1 1 1 1 C5 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C10 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C13 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C14 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C15 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C16 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C17 ? bmse000945 2 4 1 ? ? 133.806 ? ? ? 1 1 1 1 C9 ? bmse000945 2 5 1 ? ? 131.732 ? ? ? 1 1 1 1 C3 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C10 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C13 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C14 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C15 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C16 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C17 ? bmse000945 2 6 1 ? ? 131.629 ? ? ? 1 1 1 1 C9 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C10 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C13 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C14 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C15 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C16 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C17 ? bmse000945 2 7 1 ? ? 129.050 ? ? ? 1 1 1 1 C9 ? bmse000945 2 8 1 ? ? 126.288 ? ? ? 1 1 1 1 C11 ? bmse000945 2 8 1 ? ? 126.288 ? ? ? 1 1 1 1 C12 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C10 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C13 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C14 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C15 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C16 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C17 ? bmse000945 2 9 1 ? ? 125.685 ? ? ? 1 1 1 1 C9 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C10 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C13 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C14 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C15 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C16 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C17 ? bmse000945 2 10 1 ? ? 125.244 ? ? ? 1 1 1 1 C9 ? bmse000945 2 11 1 ? ? 123.924 ? ? ? 1 1 1 1 C6 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C10 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C13 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C14 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C15 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C16 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C17 ? bmse000945 2 12 1 ? ? 118.100 ? ? ? 1 1 1 1 C9 ? bmse000945 2 13 1 ? ? 107.561 ? ? ? 1 1 1 1 C8 ? bmse000945 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 ? ? bmse000945 2 2 ? ? bmse000945 2 3 ? ? bmse000945 2 4 ? ? bmse000945 2 5 ? ? bmse000945 2 6 ? ? bmse000945 2 7 ? ? bmse000945 2 8 ? ? bmse000945 2 9 ? ? bmse000945 2 10 ? ? bmse000945 2 11 ? ? bmse000945 2 12 ? ? bmse000945 2 13 ? ? bmse000945 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 2.10 ? Height bmse000945 2 2 2.17 ? Height bmse000945 2 3 1.85 ? Height bmse000945 2 4 5.08 ? Height bmse000945 2 5 2.20 ? Height bmse000945 2 6 4.52 ? Height bmse000945 2 7 10.07 ? Height bmse000945 2 8 9.11 ? Height bmse000945 2 9 5.35 ? Height bmse000945 2 10 5.09 ? Height bmse000945 2 11 1.88 ? Height bmse000945 2 12 4.61 ? Height bmse000945 2 13 5.30 ? Height bmse000945 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 1 178.5027 ? bmse000945 2 2 1 163.4063 ? bmse000945 2 3 1 156.2393 ? bmse000945 2 4 1 133.8057 ? bmse000945 2 5 1 131.7317 ? bmse000945 2 6 1 131.6287 ? bmse000945 2 7 1 129.0503 ? bmse000945 2 8 1 126.2877 ? bmse000945 2 9 1 125.6845 ? bmse000945 2 10 1 125.2437 ? bmse000945 2 11 1 123.9236 ? bmse000945 2 12 1 118.0999 ? bmse000945 2 13 1 107.5610 ? bmse000945 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 bmse000945 _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 ? ? bmse000945 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 ? ? bmse000945 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000945 3 2 ? ? bmse000945 3 3 ? ? bmse000945 3 4 ? ? bmse000945 3 5 ? ? bmse000945 3 6 ? ? bmse000945 3 7 ? ? bmse000945 3 8 ? ? bmse000945 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 1 133.798 ? ? ? ? bmse000945 3 2 1 131.623 ? ? ? ? bmse000945 3 3 1 129.043 ? ? ? ? bmse000945 3 4 1 126.283 ? ? ? ? bmse000945 3 5 1 125.676 ? ? ? ? bmse000945 3 6 1 125.235 ? ? ? ? bmse000945 3 7 1 118.095 ? ? ? ? bmse000945 3 8 1 107.551 ? ? ? ? bmse000945 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 ? ? 133.798 ? ? ? 1 1 1 1 C10 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C13 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C14 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C15 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C16 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C17 ? bmse000945 3 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C9 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C10 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C13 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C14 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C15 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C16 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C17 ? bmse000945 3 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C9 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C10 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C13 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C14 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C15 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C16 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C17 ? bmse000945 3 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C9 ? bmse000945 3 4 1 ? ? 126.283 ? ? ? 1 1 1 1 C11 ? bmse000945 3 4 1 ? ? 126.283 ? ? ? 1 1 1 1 C12 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C10 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C13 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C14 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C15 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C16 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C17 ? bmse000945 3 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C9 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C10 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C13 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C14 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C15 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C16 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C17 ? bmse000945 3 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C9 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C10 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C13 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C14 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C15 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C16 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C17 ? bmse000945 3 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C9 ? bmse000945 3 8 1 ? ? 107.551 ? ? ? 1 1 1 1 C8 ? bmse000945 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 bmse000945 _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 ? ? bmse000945 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 ? ? bmse000945 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000945 4 2 ? ? bmse000945 4 3 ? ? bmse000945 4 4 ? ? bmse000945 4 5 ? ? bmse000945 4 6 ? ? bmse000945 4 7 ? ? bmse000945 4 8 ? ? bmse000945 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 1 133.798 ? positive ? ? bmse000945 4 2 1 131.623 ? positive ? ? bmse000945 4 3 1 129.043 ? positive ? ? bmse000945 4 4 1 126.283 ? positive ? ? bmse000945 4 5 1 125.676 ? positive ? ? bmse000945 4 6 1 125.235 ? positive ? ? bmse000945 4 7 1 118.095 ? positive ? ? bmse000945 4 8 1 107.551 ? positive ? ? bmse000945 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 ? ? 133.798 ? ? ? 1 1 1 1 C10 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C13 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C14 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C15 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C16 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C17 ? bmse000945 4 1 1 ? ? 133.798 ? ? ? 1 1 1 1 C9 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C10 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C13 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C14 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C15 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C16 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C17 ? bmse000945 4 2 1 ? ? 131.623 ? ? ? 1 1 1 1 C9 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C10 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C13 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C14 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C15 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C16 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C17 ? bmse000945 4 3 1 ? ? 129.043 ? ? ? 1 1 1 1 C9 ? bmse000945 4 4 1 ? ? 126.283 ? ? ? 1 1 1 1 C11 ? bmse000945 4 4 1 ? ? 126.283 ? ? ? 1 1 1 1 C12 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C10 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C13 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C14 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C15 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C16 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C17 ? bmse000945 4 5 1 ? ? 125.676 ? ? ? 1 1 1 1 C9 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C10 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C13 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C14 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C15 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C16 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C17 ? bmse000945 4 6 1 ? ? 125.235 ? ? ? 1 1 1 1 C9 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C10 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C13 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C14 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C15 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C16 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C17 ? bmse000945 4 7 1 ? ? 118.095 ? ? ? 1 1 1 1 C9 ? bmse000945 4 8 1 ? ? 107.551 ? ? ? 1 1 1 1 C8 ? bmse000945 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 bmse000945 _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" ? 6666.66666666667 ? ? bmse000945 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000945 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 ? ? bmse000945 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000945 5 2 ? ? bmse000945 5 3 ? ? bmse000945 5 4 ? ? bmse000945 5 5 ? ? bmse000945 5 6 ? ? bmse000945 5 7 ? ? bmse000945 5 8 ? ? bmse000945 5 9 ? ? bmse000945 5 10 ? ? bmse000945 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 7.718 ? ? ? 1JCH bmse000945 5 1 2 133.814 ? ? ? 1JCH bmse000945 5 2 1 7.551 ? ? ? 1JCH bmse000945 5 2 2 131.585 ? ? ? 1JCH bmse000945 5 3 1 7.545 ? ? ? 1JCH bmse000945 5 3 2 129.077 ? ? ? 1JCH bmse000945 5 4 1 7.942 ? ? ? 1JCH bmse000945 5 4 2 126.282 ? ? ? 1JCH bmse000945 5 5 1 8.251 ? ? ? 1JCH bmse000945 5 5 2 125.687 ? ? ? 1JCH bmse000945 5 6 1 7.439 ? ? ? 1JCH bmse000945 5 6 2 125.265 ? ? ? 1JCH bmse000945 5 7 1 7.588 ? ? ? 1JCH bmse000945 5 7 2 118.089 ? ? ? 1JCH bmse000945 5 8 1 6.848 ? ? ? 1JCH bmse000945 5 8 2 107.543 ? ? ? 1JCH bmse000945 5 9 1 7.594 ? ? ? LR bmse000945 5 9 2 133.912 ? ? ? LR bmse000945 5 10 1 7.712 ? ? ? LR bmse000945 5 10 2 118.047 ? ? ? LR bmse000945 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 ? ? 7.718 ? ? ? 1 1 1 1 H19 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H20 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H23 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H24 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H25 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H26 ? bmse000945 5 1 1 ? ? 7.718 ? ? ? 1 1 1 1 H27 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C10 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C13 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C14 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C15 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C16 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C17 ? bmse000945 5 1 2 ? ? 133.814 ? ? ? 1 1 1 1 C9 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H19 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H20 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H23 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H24 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H25 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H26 ? bmse000945 5 2 1 ? ? 7.551 ? ? ? 1 1 1 1 H27 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C10 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C13 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C14 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C15 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C16 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C17 ? bmse000945 5 2 2 ? ? 131.585 ? ? ? 1 1 1 1 C9 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H19 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H20 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H23 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H24 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H25 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H26 ? bmse000945 5 3 1 ? ? 7.545 ? ? ? 1 1 1 1 H27 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C10 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C13 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C14 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C15 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C16 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C17 ? bmse000945 5 3 2 ? ? 129.077 ? ? ? 1 1 1 1 C9 ? bmse000945 5 4 1 ? ? 7.942 ? ? ? 1 1 1 1 H21 ? bmse000945 5 4 1 ? ? 7.942 ? ? ? 1 1 1 1 H22 ? bmse000945 5 4 2 ? ? 126.282 ? ? ? 1 1 1 1 C11 ? bmse000945 5 4 2 ? ? 126.282 ? ? ? 1 1 1 1 C12 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H19 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H20 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H23 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H24 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H25 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H26 ? bmse000945 5 5 1 ? ? 8.251 ? ? ? 1 1 1 1 H27 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C10 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C13 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C14 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C15 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C16 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C17 ? bmse000945 5 5 2 ? ? 125.687 ? ? ? 1 1 1 1 C9 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H19 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H20 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H23 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H24 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H25 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H26 ? bmse000945 5 6 1 ? ? 7.439 ? ? ? 1 1 1 1 H27 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C10 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C13 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C14 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C15 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C16 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C17 ? bmse000945 5 6 2 ? ? 125.265 ? ? ? 1 1 1 1 C9 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H19 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H20 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H23 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H24 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H25 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H26 ? bmse000945 5 7 1 ? ? 7.588 ? ? ? 1 1 1 1 H27 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C10 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C13 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C14 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C15 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C16 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C17 ? bmse000945 5 7 2 ? ? 118.089 ? ? ? 1 1 1 1 C9 ? bmse000945 5 8 1 ? ? 6.848 ? ? ? 1 1 1 1 H18 ? bmse000945 5 8 2 ? ? 107.543 ? ? ? 1 1 1 1 C8 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H19 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H20 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H23 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H24 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H25 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H26 ? bmse000945 5 9 1 ? ? 7.594 ? ? ? 1 1 1 1 H27 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C10 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C13 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C14 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C15 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C16 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C17 ? bmse000945 5 9 2 ? ? 133.912 ? ? ? 1 1 1 1 C9 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H19 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H20 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H23 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H24 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H25 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H26 ? bmse000945 5 10 1 ? ? 7.712 ? ? ? 1 1 1 1 H27 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C10 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C13 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C14 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C15 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C16 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C17 ? bmse000945 5 10 2 ? ? 118.047 ? ? ? 1 1 1 1 C9 ? bmse000945 5 stop_ save_