data_bmse000963 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000963 _Entry.Title limonene_oxide _Entry.Version_type update _Entry.Submission_date 2012-05-17 _Entry.Accession_date 2012-05-17 _Entry.Last_release_date 2012-12-07 _Entry.Original_release_date 2012-05-17 _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 limonene_oxide 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 ? ? ? bmse000963 2 Mark Anderson ? E. ? bmse000963 3 John Markley ? L. ? bmse000963 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 bmse000963 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 23 bmse000963 "1H chemical shifts" 69 bmse000963 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-05-17 2012-05-17 original BMRB "Original spectra from MMC" bmse000963 2 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080964 to database loop" bmse000963 3 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000963 4 2012-12-07 2012-12-07 update BMRB "removed existing spectral peaks" bmse000963 5 2012-12-07 2012-12-07 update BMRB "Updating assignments with fixed assignment file" bmse000963 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000963 _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. ? bmse000963 1 2 T. Barrett T. ? ? bmse000963 1 3 D. Benson D. A. ? bmse000963 1 4 S. Bryant S. H. ? bmse000963 1 5 K. Canese K. ? ? bmse000963 1 6 V. Chetvenin V. ? ? bmse000963 1 7 D. Church D. M. ? bmse000963 1 8 M. DiCuccio M. ? ? bmse000963 1 9 R. Edgar R. ? ? bmse000963 1 10 S. Federhen S. ? ? bmse000963 1 11 L. Geer L. Y. ? bmse000963 1 12 W. Helmberg W. ? ? bmse000963 1 13 Y. Kapustin Y. ? ? bmse000963 1 14 D. Kenton D. L. ? bmse000963 1 15 O. Khovayko O. ? ? bmse000963 1 16 D. Lipman D. J. ? bmse000963 1 17 T. Madden T. L. ? bmse000963 1 18 D. Maglott D. R. ? bmse000963 1 19 J. Ostell J. ? ? bmse000963 1 20 K. Pruitt K. D. ? bmse000963 1 21 G. Schuler G. D. ? bmse000963 1 22 L. Schriml L. M. ? bmse000963 1 23 E. Sequeira E. ? ? bmse000963 1 24 S. Sherry S. T. ? bmse000963 1 25 K. Sirotkin K. ? ? bmse000963 1 26 A. Souvorov A. ? ? bmse000963 1 27 G. Starchenko G. ? ? bmse000963 1 28 T. Suzek T. O. ? bmse000963 1 29 R. Tatusov R. ? ? bmse000963 1 30 T. Tatusova T. A. ? bmse000963 1 31 L. Bagner L. ? ? bmse000963 1 32 E. Yaschenko E. ? ? bmse000963 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000963 _Assembly.ID 1 _Assembly.Name (+)-Limonene _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 "(+)-Limonene oxide" 1 $temporary yes native no no ? ? ? bmse000963 1 stop_ save_ save_temporary _Entity.Sf_category entity _Entity.Sf_framecode temporary _Entity.Entry_ID bmse000963 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '(+)-Limonene oxide' _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 bmse000963 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 bmse000963 _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 $temporary . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000963 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 bmse000963 _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 $temporary . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000963 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000963 _Chem_comp.ID 1 _Chem_comp.Name '(+)-Limonene oxide' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000963 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name standards/limonene_oxide/lit/441245.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/limonene_oxide/lit/441245.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 "(+)-Limonene oxide" synonym bmse000963 1 "Limonene oxide" synonym bmse000963 1 Limonene-1,2-epoxide synonym bmse000963 1 (4R)-Limonene-1,2-epoxide synonym bmse000963 1 "(+)-Limonene oxide, mixture of cis and trans" synonym bmse000963 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 (3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_NAME bmse000963 1 (3R)-3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000963 1 (3R)-3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_OPENEYE_NAME bmse000963 1 (3R)-6-methyl-3-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_CAS_NAME bmse000963 1 (3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000963 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=C)C1CCC2(C(C1)O2)C bmse000963 1 isomeric CC(=C)[C@@H]1CCC2(C(C1)O2)C bmse000963 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 ? ? ? ? 6.3306 0.2500 bmse000963 1 C2 C ? ? ? ? 5.4641 0.7500 bmse000963 1 C3 C ? ? ? ? 5.4641 -0.2500 bmse000963 1 C4 C ? ? ? ? 4.5981 1.2500 bmse000963 1 C5 C ? ? ? ? 4.5981 -0.7500 bmse000963 1 C6 C ? ? ? ? 3.7320 -0.2500 bmse000963 1 C7 C ? ? ? ? 3.7320 0.7500 bmse000963 1 C8 C ? ? ? ? 5.4641 1.7500 bmse000963 1 C9 C ? ? ? ? 2.8660 -0.7500 bmse000963 1 C10 C ? ? ? ? 2.0000 -0.2500 bmse000963 1 C11 C ? ? ? ? 2.8660 -1.7500 bmse000963 1 H12 H ? ? ? ? 5.8890 -0.9862 bmse000963 1 H13 H ? ? ? ? 4.9966 1.7250 bmse000963 1 H14 H ? ? ? ? 4.1996 1.7250 bmse000963 1 H15 H ? ? ? ? 4.1996 -1.2250 bmse000963 1 H16 H ? ? ? ? 4.9966 -1.2250 bmse000963 1 H17 H ? ? ? ? 3.7320 -0.8700 bmse000963 1 H18 H ? ? ? ? 3.5200 1.3326 bmse000963 1 H19 H ? ? ? ? 3.1215 0.6423 bmse000963 1 H20 H ? ? ? ? 6.0841 1.7500 bmse000963 1 H21 H ? ? ? ? 5.4641 2.3700 bmse000963 1 H22 H ? ? ? ? 4.8441 1.7500 bmse000963 1 H23 H ? ? ? ? 2.3100 0.2869 bmse000963 1 H24 H ? ? ? ? 1.4631 0.0600 bmse000963 1 H25 H ? ? ? ? 1.6900 -0.7869 bmse000963 1 H26 H ? ? ? ? 2.3291 -2.0600 bmse000963 1 H27 H ? ? ? ? 3.4030 -2.0600 bmse000963 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 ? bmse000963 1 C2 C2 ? bmse000963 1 C3 C3 ? bmse000963 1 C4 C4 ? bmse000963 1 C5 C5 ? bmse000963 1 C6 C6 ? bmse000963 1 C7 C7 ? bmse000963 1 C8 C8 ? bmse000963 1 C9 C9 ? bmse000963 1 C10 C10 ? bmse000963 1 C11 C11 ? bmse000963 1 H12 H12 ? bmse000963 1 H13 H13 ? bmse000963 1 H14 H14 ? bmse000963 1 H15 H15 ? bmse000963 1 H16 H16 ? bmse000963 1 H17 H17 ? bmse000963 1 H18 H18 ? bmse000963 1 H19 H19 ? bmse000963 1 H20 H20 ? bmse000963 1 H21 H21 ? bmse000963 1 H22 H22 ? bmse000963 1 H23 H23 ? bmse000963 1 H24 H24 ? bmse000963 1 H25 H25 ? bmse000963 1 H26 H26 ? bmse000963 1 H27 H27 ? bmse000963 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 C2 ? bmse000963 1 2 covalent SING O1 C3 ? bmse000963 1 3 covalent SING C2 C3 ? bmse000963 1 4 covalent SING C2 C4 ? bmse000963 1 5 covalent SING C2 C8 ? bmse000963 1 6 covalent SING C3 C5 ? bmse000963 1 7 covalent SING C3 H12 ? bmse000963 1 8 covalent SING C4 C7 ? bmse000963 1 9 covalent SING C4 H13 ? bmse000963 1 10 covalent SING C4 H14 ? bmse000963 1 11 covalent SING C5 C6 ? bmse000963 1 12 covalent SING C5 H15 ? bmse000963 1 13 covalent SING C5 H16 ? bmse000963 1 14 covalent SING C6 C7 ? bmse000963 1 15 covalent SING C6 C9 ? bmse000963 1 16 covalent SING C6 H17 ? bmse000963 1 17 covalent SING C7 H18 ? bmse000963 1 18 covalent SING C7 H19 ? bmse000963 1 19 covalent SING C8 H20 ? bmse000963 1 20 covalent SING C8 H21 ? bmse000963 1 21 covalent SING C8 H22 ? bmse000963 1 22 covalent SING C9 C10 ? bmse000963 1 23 covalent DOUB C9 C11 ? bmse000963 1 24 covalent SING C10 H23 ? bmse000963 1 25 covalent SING C10 H24 ? bmse000963 1 26 covalent SING C10 H25 ? bmse000963 1 27 covalent SING C11 H26 ? bmse000963 1 28 covalent SING C11 H27 ? bmse000963 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 144080964 sid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 yes PubChem 441245 cid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 yes CAS 203719-54-4 ? ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 yes MMCD cq_04288 ? ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no PubChem 14717785 sid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no PubChem 74382162 sid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no PubChem 24853059 sid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no PubChem 9480 sid ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no "CAS Registry" 1195-92-2 "registry number" ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no Sigma-Aldrich 218324_ALDRICH ? ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no ChEBI CHEBI:35672 ? ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no LipidMAPS LMPR0102090015 ? ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 1 no KEGG C07271 "compound ID" ? "(+)-Limonene oxide" ? "matching entry" ? bmse000963 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 bmse000963 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000963 _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 "(+)-Limonene oxide" "natural abundance" 1 $temporary ? Solute 100 ? ? mM ? sigma/aldrich "(+)-Limonene oxide" ? bmse000963 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000963 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000963 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 bmse000963 _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 bmse000963 1 temperature 298 ? K bmse000963 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000963 _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" ? ? bmse000963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000963 1 Processing bmse000963 1 "Data analysis" bmse000963 1 "Peak picking" bmse000963 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000963 _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 bmse000963 _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 ? ? bmse000963 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 1 10 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000963 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/limonene_oxide/nmr/bmse000963/1H/ "Time-domain (raw spectral data)" ? bmse000963 1 1 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H/00.png "Spectral image" ? bmse000963 1 1 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H/01.png "Spectral image" ? bmse000963 1 1 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H/02.png "Spectral image" ? bmse000963 1 1 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H/03.png "Spectral image" ? bmse000963 1 2 standards/limonene_oxide/nmr/bmse000963/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000963 1 2 standards/limonene_oxide/nmr/bmse000963/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000963 1 2 standards/limonene_oxide/nmr/bmse000963/spectra_png/HH_TOCSY/02.png "Spectral image" ? bmse000963 1 2 standards/limonene_oxide/nmr/bmse000963/spectra_png/HH_TOCSY/03.png "Spectral image" ? bmse000963 1 3 standards/limonene_oxide/nmr/bmse000963/13C/ "Time-domain (raw spectral data)" ? bmse000963 1 3 standards/limonene_oxide/nmr/bmse000963/spectra_png/13C/00.png "Spectral image" ? bmse000963 1 3 standards/limonene_oxide/nmr/bmse000963/spectra_png/13C/01.png "Spectral image" ? bmse000963 1 3 standards/limonene_oxide/nmr/bmse000963/spectra_png/13C/02.png "Spectral image" ? bmse000963 1 4 standards/limonene_oxide/nmr/bmse000963/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000963 1 4 standards/limonene_oxide/nmr/bmse000963/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000963 1 4 standards/limonene_oxide/nmr/bmse000963/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000963 1 5 standards/limonene_oxide/nmr/bmse000963/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000963 1 5 standards/limonene_oxide/nmr/bmse000963/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000963 1 5 standards/limonene_oxide/nmr/bmse000963/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000963 1 6 standards/limonene_oxide/nmr/bmse000963/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000963 1 6 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000963 1 6 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000963 1 6 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC/02.png "Spectral image" ? bmse000963 1 7 standards/limonene_oxide/nmr/bmse000963/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000963 1 7 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000963 1 7 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000963 1 8 standards/limonene_oxide/nmr/bmse000963/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000963 1 8 standards/limonene_oxide/nmr/bmse000963/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000963 1 8 standards/limonene_oxide/nmr/bmse000963/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000963 1 9 standards/limonene_oxide/nmr/bmse000963/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000963 1 9 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000963 1 9 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000963 1 9 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HMQC/02.png "Spectral image" ? bmse000963 1 10 standards/limonene_oxide/nmr/bmse000963/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000963 1 10 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000963 1 10 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000963 1 10 standards/limonene_oxide/nmr/bmse000963/spectra_png/1H_13C_HSQC_SW_small/02.png "Spectral image" ? bmse000963 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 bmse000963 _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 ? ? ? bmse000963 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000963 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 bmse000963 _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 bmse000963 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000963 1 3 "1D 13C" 1 $sample_1 bmse000963 1 4 "1D DEPT90" 1 $sample_1 bmse000963 1 5 "1D DEPT135" 1 $sample_1 bmse000963 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000963 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000963 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000963 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000963 1 10 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000963 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 ? ? bmse000963 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 C2 C 13 57.553 ? ? 1 ? ? ? C2 ? bmse000963 1 2 1 1 1 C2 C 13 57.385 ? ? 1 ? ? ? C2 ? bmse000963 1 3 1 1 1 C3 C 13 60.558 ? ? 1 ? ? ? C3 ? bmse000963 1 4 1 1 1 C3 C 13 59.293 ? ? 1 ? ? ? C3 ? bmse000963 1 5 1 1 1 C4 C 13 30.720 ? ? 4 ? ? ? C4 ? bmse000963 1 6 1 1 1 C4 C 13 30.691 ? ? 4 ? ? ? C4 ? bmse000963 1 7 1 1 1 C4 C 13 29.840 ? ? 4 ? ? ? C4 ? bmse000963 1 8 1 1 1 C4 C 13 28.595 ? ? 4 ? ? ? C4 ? bmse000963 1 9 1 1 1 C5 C 13 25.893 ? ? 1 ? ? ? C5 ? bmse000963 1 10 1 1 1 C5 C 13 24.305 ? ? 1 ? ? ? C5 ? bmse000963 1 11 1 1 1 C6 C 13 40.72 ? ? 1 ? ? ? C6 ? bmse000963 1 12 1 1 1 C6 C 13 36.175 ? ? 1 ? ? ? C6 ? bmse000963 1 13 1 1 1 C7 C 13 30.720 ? ? 4 ? ? ? C7 ? bmse000963 1 14 1 1 1 C7 C 13 30.691 ? ? 4 ? ? ? C7 ? bmse000963 1 15 1 1 1 C7 C 13 29.840 ? ? 4 ? ? ? C7 ? bmse000963 1 16 1 1 1 C7 C 13 28.595 ? ? 4 ? ? ? C7 ? bmse000963 1 17 1 1 1 C8 C 13 23.115 ? ? 1 ? ? ? C8 ? bmse000963 1 18 1 1 1 C9 C 13 149.249 ? ? 1 ? ? ? C9 ? bmse000963 1 19 1 1 1 C9 C 13 149.039 ? ? 1 ? ? ? C9 ? bmse000963 1 20 1 1 1 C10 C 13 21.109 ? ? 1 ? ? ? C10 ? bmse000963 1 21 1 1 1 C10 C 13 20.235 ? ? 1 ? ? ? C10 ? bmse000963 1 22 1 1 1 C11 C 13 109.086 ? ? 1 ? ? ? C11 ? bmse000963 1 23 1 1 1 C11 C 13 109.031 ? ? 1 ? ? ? C11 ? bmse000963 1 24 1 1 1 H12 H 1 3.060 ? ? 1 ? ? ? H12 ? bmse000963 1 25 1 1 1 H12 H 1 3.000 ? ? 1 ? ? ? H12 ? bmse000963 1 26 1 1 1 H13 H 1 1.865 ? ? 4 ? ? ? H13 ? bmse000963 1 27 1 1 1 H13 H 1 2.092 ? ? 4 ? ? ? H13 ? bmse000963 1 28 1 1 1 H13 H 1 2.054 ? ? 4 ? ? ? H13 ? bmse000963 1 29 1 1 1 H13 H 1 2.026 ? ? 4 ? ? ? H13 ? bmse000963 1 30 1 1 1 H13 H 1 1.733 ? ? 4 ? ? ? H13 ? bmse000963 1 31 1 1 1 H13 H 1 1.708 ? ? 4 ? ? ? H13 ? bmse000963 1 32 1 1 1 H13 H 1 1.684 ? ? 4 ? ? ? H13 ? bmse000963 1 33 1 1 1 H13 H 1 1.658 ? ? 4 ? ? ? H13 ? bmse000963 1 34 1 1 1 H13 H 1 2.158 ? ? 4 ? ? ? H13 ? bmse000963 1 35 1 1 1 H13 H 1 2.128 ? ? 4 ? ? ? H13 ? bmse000963 1 36 1 1 1 H14 H 1 1.865 ? ? 4 ? ? ? H14 ? bmse000963 1 37 1 1 1 H14 H 1 2.092 ? ? 4 ? ? ? H14 ? bmse000963 1 38 1 1 1 H14 H 1 2.054 ? ? 4 ? ? ? H14 ? bmse000963 1 39 1 1 1 H14 H 1 2.026 ? ? 4 ? ? ? H14 ? bmse000963 1 40 1 1 1 H14 H 1 1.733 ? ? 4 ? ? ? H14 ? bmse000963 1 41 1 1 1 H14 H 1 1.708 ? ? 4 ? ? ? H14 ? bmse000963 1 42 1 1 1 H14 H 1 1.684 ? ? 4 ? ? ? H14 ? bmse000963 1 43 1 1 1 H14 H 1 1.658 ? ? 4 ? ? ? H14 ? bmse000963 1 44 1 1 1 H14 H 1 2.158 ? ? 4 ? ? ? H14 ? bmse000963 1 45 1 1 1 H14 H 1 2.128 ? ? 4 ? ? ? H14 ? bmse000963 1 46 1 1 1 H15 H 1 1.536 ? ? 4 ? ? ? H15 ? bmse000963 1 47 1 1 1 H15 H 1 1.378 ? ? 4 ? ? ? H15 ? bmse000963 1 48 1 1 1 H15 H 1 1.216 ? ? 4 ? ? ? H15 ? bmse000963 1 49 1 1 1 H16 H 1 1.536 ? ? 4 ? ? ? H16 ? bmse000963 1 50 1 1 1 H16 H 1 1.378 ? ? 4 ? ? ? H16 ? bmse000963 1 51 1 1 1 H16 H 1 1.216 ? ? 4 ? ? ? H16 ? bmse000963 1 52 1 1 1 H17 H 1 1.865 ? ? 4 ? ? ? H17 ? bmse000963 1 53 1 1 1 H17 H 1 2.092 ? ? 4 ? ? ? H17 ? bmse000963 1 54 1 1 1 H17 H 1 2.054 ? ? 4 ? ? ? H17 ? bmse000963 1 55 1 1 1 H17 H 1 2.026 ? ? 4 ? ? ? H17 ? bmse000963 1 56 1 1 1 H17 H 1 1.733 ? ? 4 ? ? ? H17 ? bmse000963 1 57 1 1 1 H17 H 1 1.708 ? ? 4 ? ? ? H17 ? bmse000963 1 58 1 1 1 H17 H 1 1.684 ? ? 4 ? ? ? H17 ? bmse000963 1 59 1 1 1 H17 H 1 1.658 ? ? 4 ? ? ? H17 ? bmse000963 1 60 1 1 1 H17 H 1 2.158 ? ? 4 ? ? ? H17 ? bmse000963 1 61 1 1 1 H17 H 1 2.128 ? ? 4 ? ? ? H17 ? bmse000963 1 62 1 1 1 H18 H 1 1.865 ? ? 4 ? ? ? H18 ? bmse000963 1 63 1 1 1 H18 H 1 2.092 ? ? 4 ? ? ? H18 ? bmse000963 1 64 1 1 1 H18 H 1 2.054 ? ? 4 ? ? ? H18 ? bmse000963 1 65 1 1 1 H18 H 1 2.026 ? ? 4 ? ? ? H18 ? bmse000963 1 66 1 1 1 H18 H 1 1.733 ? ? 4 ? ? ? H18 ? bmse000963 1 67 1 1 1 H18 H 1 1.708 ? ? 4 ? ? ? H18 ? bmse000963 1 68 1 1 1 H18 H 1 1.684 ? ? 4 ? ? ? H18 ? bmse000963 1 69 1 1 1 H18 H 1 1.658 ? ? 4 ? ? ? H18 ? bmse000963 1 70 1 1 1 H18 H 1 2.158 ? ? 4 ? ? ? H18 ? bmse000963 1 71 1 1 1 H18 H 1 2.128 ? ? 4 ? ? ? H18 ? bmse000963 1 72 1 1 1 H19 H 1 1.865 ? ? 4 ? ? ? H19 ? bmse000963 1 73 1 1 1 H19 H 1 2.092 ? ? 4 ? ? ? H19 ? bmse000963 1 74 1 1 1 H19 H 1 2.054 ? ? 4 ? ? ? H19 ? bmse000963 1 75 1 1 1 H19 H 1 2.026 ? ? 4 ? ? ? H19 ? bmse000963 1 76 1 1 1 H19 H 1 1.733 ? ? 4 ? ? ? H19 ? bmse000963 1 77 1 1 1 H19 H 1 1.708 ? ? 4 ? ? ? H19 ? bmse000963 1 78 1 1 1 H19 H 1 1.684 ? ? 4 ? ? ? H19 ? bmse000963 1 79 1 1 1 H19 H 1 1.658 ? ? 4 ? ? ? H19 ? bmse000963 1 80 1 1 1 H19 H 1 2.158 ? ? 4 ? ? ? H19 ? bmse000963 1 81 1 1 1 H19 H 1 2.128 ? ? 4 ? ? ? H19 ? bmse000963 1 82 1 1 1 H20 H 1 1.317 ? ? 1 ? ? ? H20 ? bmse000963 1 83 1 1 1 H21 H 1 1.317 ? ? 1 ? ? ? H21 ? bmse000963 1 84 1 1 1 H22 H 1 1.317 ? ? 1 ? ? ? H22 ? bmse000963 1 85 1 1 1 H23 H 1 1.697 ? ? 1 ? ? ? H23 ? bmse000963 1 86 1 1 1 H23 H 1 1.674 ? ? 1 ? ? ? H23 ? bmse000963 1 87 1 1 1 H24 H 1 1.697 ? ? 1 ? ? ? H24 ? bmse000963 1 88 1 1 1 H24 H 1 1.674 ? ? 1 ? ? ? H24 ? bmse000963 1 89 1 1 1 H25 H 1 1.697 ? ? 1 ? ? ? H25 ? bmse000963 1 90 1 1 1 H25 H 1 1.674 ? ? 1 ? ? ? H25 ? bmse000963 1 91 1 1 1 H26 H 1 4.669 ? ? 1 ? ? ? H26 ? bmse000963 1 92 1 1 1 H27 H 1 4.669 ? ? 1 ? ? ? H27 ? bmse000963 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 bmse000963 _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 ? ? bmse000963 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 ? ? bmse000963 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000963 1 2 ? ? bmse000963 1 3 ? ? bmse000963 1 4 ? ? bmse000963 1 5 ? ? bmse000963 1 6 ? ? bmse000963 1 7 ? ? bmse000963 1 8 ? ? bmse000963 1 9 ? ? bmse000963 1 10 ? ? bmse000963 1 11 ? ? bmse000963 1 12 ? ? bmse000963 1 13 ? ? bmse000963 1 14 ? ? bmse000963 1 15 ? ? bmse000963 1 16 ? ? bmse000963 1 17 ? ? bmse000963 1 18 ? ? bmse000963 1 19 ? ? bmse000963 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 bmse000963 1 2 1 0.5 integration bmse000963 1 3 1 0.5 integration bmse000963 1 4 0.5 ? integration bmse000963 1 5 0.8 ? integration bmse000963 1 6 0.8 ? integration bmse000963 1 7 1.2 ? integration bmse000963 1 8 1.8 ? integration bmse000963 1 9 3.7 ? integration bmse000963 1 10 0.8 ? integration bmse000963 1 11 1.5 ? integration bmse000963 1 12 3.3 ? integration bmse000963 1 13 1.3 ? integration bmse000963 1 14 3.8 ? integration bmse000963 1 15 1 0.5 integration bmse000963 1 16 1 0.5 integration bmse000963 1 17 3 0.5 integration bmse000963 1 18 8 0.5 integration bmse000963 1 19 1.5 ? integration bmse000963 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 4.669 ? ? ? m bmse000963 1 2 1 3.060 ? ? ? m bmse000963 1 3 1 3.000 ? ? ? d bmse000963 1 4 1 2.158 ? ? ? m bmse000963 1 5 1 2.128 ? ? ? m bmse000963 1 6 1 2.092 ? ? ? m bmse000963 1 7 1 2.054 ? ? ? m bmse000963 1 8 1 2.026 ? ? ? m bmse000963 1 9 1 1.865 ? ? ? m bmse000963 1 10 1 1.733 ? ? ? m bmse000963 1 11 1 1.708 ? ? ? m bmse000963 1 12 1 1.697 ? ? ? s bmse000963 1 13 1 1.684 ? ? ? m bmse000963 1 14 1 1.674 ? ? ? s bmse000963 1 15 1 1.658 ? ? ? m bmse000963 1 16 1 1.536 ? ? ? m bmse000963 1 17 1 1.378 ? ? ? m bmse000963 1 18 1 1.317 ? ? ? d bmse000963 1 19 1 1.216 ? ? ? m bmse000963 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 ? ? 4.669 ? ? ? 1 1 1 1 H26 ? bmse000963 1 1 1 ? ? 4.669 ? ? ? 1 1 1 1 H27 ? bmse000963 1 2 1 ? ? 3.060 ? ? ? 1 1 1 1 H12 ? bmse000963 1 3 1 ? ? 3.000 ? ? ? 1 1 1 1 H12 ? bmse000963 1 4 1 ? ? 2.158 ? ? ? 1 1 1 1 H13 ? bmse000963 1 4 1 ? ? 2.158 ? ? ? 1 1 1 1 H14 ? bmse000963 1 4 1 ? ? 2.158 ? ? ? 1 1 1 1 H18 ? bmse000963 1 4 1 ? ? 2.158 ? ? ? 1 1 1 1 H19 ? bmse000963 1 5 1 ? ? 2.128 ? ? ? 1 1 1 1 H13 ? bmse000963 1 5 1 ? ? 2.128 ? ? ? 1 1 1 1 H14 ? bmse000963 1 5 1 ? ? 2.128 ? ? ? 1 1 1 1 H18 ? bmse000963 1 5 1 ? ? 2.128 ? ? ? 1 1 1 1 H19 ? bmse000963 1 6 1 ? ? 2.092 ? ? ? 1 1 1 1 H13 ? bmse000963 1 6 1 ? ? 2.092 ? ? ? 1 1 1 1 H14 ? bmse000963 1 6 1 ? ? 2.092 ? ? ? 1 1 1 1 H17 ? bmse000963 1 6 1 ? ? 2.092 ? ? ? 1 1 1 1 H18 ? bmse000963 1 6 1 ? ? 2.092 ? ? ? 1 1 1 1 H19 ? bmse000963 1 7 1 ? ? 2.054 ? ? ? 1 1 1 1 H13 ? bmse000963 1 7 1 ? ? 2.054 ? ? ? 1 1 1 1 H14 ? bmse000963 1 7 1 ? ? 2.054 ? ? ? 1 1 1 1 H17 ? bmse000963 1 7 1 ? ? 2.054 ? ? ? 1 1 1 1 H18 ? bmse000963 1 7 1 ? ? 2.054 ? ? ? 1 1 1 1 H19 ? bmse000963 1 8 1 ? ? 2.026 ? ? ? 1 1 1 1 H13 ? bmse000963 1 8 1 ? ? 2.026 ? ? ? 1 1 1 1 H14 ? bmse000963 1 8 1 ? ? 2.026 ? ? ? 1 1 1 1 H17 ? bmse000963 1 8 1 ? ? 2.026 ? ? ? 1 1 1 1 H18 ? bmse000963 1 8 1 ? ? 2.026 ? ? ? 1 1 1 1 H19 ? bmse000963 1 9 1 ? ? 1.865 ? ? ? 1 1 1 1 H17 ? bmse000963 1 10 1 ? ? 1.733 ? ? ? 1 1 1 1 H13 ? bmse000963 1 10 1 ? ? 1.733 ? ? ? 1 1 1 1 H14 ? bmse000963 1 10 1 ? ? 1.733 ? ? ? 1 1 1 1 H17 ? bmse000963 1 10 1 ? ? 1.733 ? ? ? 1 1 1 1 H18 ? bmse000963 1 10 1 ? ? 1.733 ? ? ? 1 1 1 1 H19 ? bmse000963 1 11 1 ? ? 1.708 ? ? ? 1 1 1 1 H13 ? bmse000963 1 11 1 ? ? 1.708 ? ? ? 1 1 1 1 H14 ? bmse000963 1 11 1 ? ? 1.708 ? ? ? 1 1 1 1 H17 ? bmse000963 1 11 1 ? ? 1.708 ? ? ? 1 1 1 1 H18 ? bmse000963 1 11 1 ? ? 1.708 ? ? ? 1 1 1 1 H19 ? bmse000963 1 12 1 ? ? 1.697 ? ? ? 1 1 1 1 H23 ? bmse000963 1 12 1 ? ? 1.697 ? ? ? 1 1 1 1 H24 ? bmse000963 1 12 1 ? ? 1.697 ? ? ? 1 1 1 1 H25 ? bmse000963 1 13 1 ? ? 1.684 ? ? ? 1 1 1 1 H13 ? bmse000963 1 13 1 ? ? 1.684 ? ? ? 1 1 1 1 H14 ? bmse000963 1 13 1 ? ? 1.684 ? ? ? 1 1 1 1 H17 ? bmse000963 1 13 1 ? ? 1.684 ? ? ? 1 1 1 1 H18 ? bmse000963 1 13 1 ? ? 1.684 ? ? ? 1 1 1 1 H19 ? bmse000963 1 14 1 ? ? 1.674 ? ? ? 1 1 1 1 H23 ? bmse000963 1 14 1 ? ? 1.674 ? ? ? 1 1 1 1 H24 ? bmse000963 1 14 1 ? ? 1.674 ? ? ? 1 1 1 1 H25 ? bmse000963 1 15 1 ? ? 1.658 ? ? ? 1 1 1 1 H13 ? bmse000963 1 15 1 ? ? 1.658 ? ? ? 1 1 1 1 H14 ? bmse000963 1 15 1 ? ? 1.658 ? ? ? 1 1 1 1 H17 ? bmse000963 1 15 1 ? ? 1.658 ? ? ? 1 1 1 1 H18 ? bmse000963 1 15 1 ? ? 1.658 ? ? ? 1 1 1 1 H19 ? bmse000963 1 16 1 ? ? 1.536 ? ? ? 1 1 1 1 H15 ? bmse000963 1 16 1 ? ? 1.536 ? ? ? 1 1 1 1 H16 ? bmse000963 1 17 1 ? ? 1.378 ? ? ? 1 1 1 1 H15 ? bmse000963 1 17 1 ? ? 1.378 ? ? ? 1 1 1 1 H16 ? bmse000963 1 18 1 ? ? 1.317 ? ? ? 1 1 1 1 H20 ? bmse000963 1 18 1 ? ? 1.317 ? ? ? 1 1 1 1 H21 ? bmse000963 1 18 1 ? ? 1.317 ? ? ? 1 1 1 1 H22 ? bmse000963 1 19 1 ? ? 1.216 ? ? ? 1 1 1 1 H15 ? bmse000963 1 19 1 ? ? 1.216 ? ? ? 1 1 1 1 H16 ? bmse000963 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 ? ? bmse000963 1 2 ? ? bmse000963 1 3 ? ? bmse000963 1 4 ? ? bmse000963 1 5 ? ? bmse000963 1 6 ? ? bmse000963 1 7 ? ? bmse000963 1 8 ? ? bmse000963 1 9 ? ? bmse000963 1 10 ? ? bmse000963 1 11 ? ? bmse000963 1 12 ? ? bmse000963 1 13 ? ? bmse000963 1 14 ? ? bmse000963 1 15 ? ? bmse000963 1 16 ? ? bmse000963 1 17 ? ? bmse000963 1 18 ? ? bmse000963 1 19 ? ? bmse000963 1 20 ? ? bmse000963 1 21 ? ? bmse000963 1 22 ? ? bmse000963 1 23 ? ? bmse000963 1 24 ? ? bmse000963 1 25 ? ? bmse000963 1 26 ? ? bmse000963 1 27 ? ? bmse000963 1 28 ? ? bmse000963 1 29 ? ? bmse000963 1 30 ? ? bmse000963 1 31 ? ? bmse000963 1 32 ? ? bmse000963 1 33 ? ? bmse000963 1 34 ? ? bmse000963 1 35 ? ? bmse000963 1 36 ? ? bmse000963 1 37 ? ? bmse000963 1 38 ? ? bmse000963 1 39 ? ? bmse000963 1 40 ? ? bmse000963 1 41 ? ? bmse000963 1 42 ? ? bmse000963 1 43 ? ? bmse000963 1 44 ? ? bmse000963 1 45 ? ? bmse000963 1 46 ? ? bmse000963 1 47 ? ? bmse000963 1 48 ? ? bmse000963 1 49 ? ? bmse000963 1 50 ? ? bmse000963 1 51 ? ? bmse000963 1 52 ? ? bmse000963 1 53 ? ? bmse000963 1 54 ? ? bmse000963 1 55 ? ? bmse000963 1 56 ? ? bmse000963 1 57 ? ? bmse000963 1 58 ? ? bmse000963 1 59 ? ? bmse000963 1 60 ? ? bmse000963 1 61 ? ? bmse000963 1 62 ? ? bmse000963 1 63 ? ? bmse000963 1 64 ? ? bmse000963 1 65 ? ? bmse000963 1 66 ? ? bmse000963 1 67 ? ? bmse000963 1 68 ? ? bmse000963 1 69 ? ? bmse000963 1 70 ? ? bmse000963 1 71 ? ? bmse000963 1 72 ? ? bmse000963 1 73 ? ? bmse000963 1 74 ? ? bmse000963 1 75 ? ? bmse000963 1 76 ? ? bmse000963 1 77 ? ? bmse000963 1 78 ? ? bmse000963 1 79 ? ? bmse000963 1 80 ? ? bmse000963 1 81 ? ? bmse000963 1 82 ? ? bmse000963 1 83 ? ? bmse000963 1 84 ? ? bmse000963 1 85 ? ? bmse000963 1 86 ? ? bmse000963 1 87 ? ? bmse000963 1 88 ? ? bmse000963 1 89 ? ? bmse000963 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 0.98 ? Height bmse000963 1 2 1.15 ? Height bmse000963 1 3 1.14 ? Height bmse000963 1 4 1.17 ? Height bmse000963 1 5 0.64 ? Height bmse000963 1 6 1.31 ? Height bmse000963 1 7 1.32 ? Height bmse000963 1 8 0.20 ? Height bmse000963 1 9 0.35 ? Height bmse000963 1 10 0.33 ? Height bmse000963 1 11 0.44 ? Height bmse000963 1 12 0.27 ? Height bmse000963 1 13 0.23 ? Height bmse000963 1 14 0.83 ? Height bmse000963 1 15 0.34 ? Height bmse000963 1 16 0.18 ? Height bmse000963 1 17 0.26 ? Height bmse000963 1 18 0.68 ? Height bmse000963 1 19 0.81 ? Height bmse000963 1 20 0.42 ? Height bmse000963 1 21 0.85 ? Height bmse000963 1 22 0.92 ? Height bmse000963 1 23 1.27 ? Height bmse000963 1 24 0.45 ? Height bmse000963 1 25 0.34 ? Height bmse000963 1 26 0.38 ? Height bmse000963 1 27 0.37 ? Height bmse000963 1 28 0.44 ? Height bmse000963 1 29 0.92 ? Height bmse000963 1 30 1.22 ? Height bmse000963 1 31 1.34 ? Height bmse000963 1 32 1.01 ? Height bmse000963 1 33 0.87 ? Height bmse000963 1 34 0.97 ? Height bmse000963 1 35 0.78 ? Height bmse000963 1 36 0.75 ? Height bmse000963 1 37 1.64 ? Height bmse000963 1 38 1.48 ? Height bmse000963 1 39 5.77 ? Height bmse000963 1 40 1.20 ? Height bmse000963 1 41 1.75 ? Height bmse000963 1 42 7.78 ? Height bmse000963 1 43 0.99 ? Height bmse000963 1 44 0.46 ? Height bmse000963 1 45 0.36 ? Height bmse000963 1 46 0.41 ? Height bmse000963 1 47 0.27 ? Height bmse000963 1 48 0.16 ? Height bmse000963 1 49 0.19 ? Height bmse000963 1 50 0.20 ? Height bmse000963 1 51 0.30 ? Height bmse000963 1 52 0.32 ? Height bmse000963 1 53 0.28 ? Height bmse000963 1 54 0.35 ? Height bmse000963 1 55 0.32 ? Height bmse000963 1 56 0.21 ? Height bmse000963 1 57 0.26 ? Height bmse000963 1 58 0.25 ? Height bmse000963 1 59 0.27 ? Height bmse000963 1 60 0.33 ? Height bmse000963 1 61 0.37 ? Height bmse000963 1 62 0.38 ? Height bmse000963 1 63 0.30 ? Height bmse000963 1 64 0.22 ? Height bmse000963 1 65 0.16 ? Height bmse000963 1 66 0.64 ? Height bmse000963 1 67 0.91 ? Height bmse000963 1 68 0.51 ? Height bmse000963 1 69 0.51 ? Height bmse000963 1 70 1.49 ? Height bmse000963 1 71 1.45 ? Height bmse000963 1 72 0.47 ? Height bmse000963 1 73 0.85 ? Height bmse000963 1 74 0.44 ? Height bmse000963 1 75 0.58 ? Height bmse000963 1 76 15.00 ? Height bmse000963 1 77 11.48 ? Height bmse000963 1 78 0.29 ? Height bmse000963 1 79 0.33 ? Height bmse000963 1 80 0.41 ? Height bmse000963 1 81 0.27 ? Height bmse000963 1 82 0.40 ? Height bmse000963 1 83 0.35 ? Height bmse000963 1 84 0.38 ? Height bmse000963 1 85 0.29 ? Height bmse000963 1 86 0.43 ? Height bmse000963 1 87 0.38 ? Height bmse000963 1 88 0.27 ? Height bmse000963 1 89 0.18 ? Height bmse000963 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 4.6706 ? bmse000963 1 2 1 4.6685 ? bmse000963 1 3 1 4.6678 ? bmse000963 1 4 1 3.0603 ? bmse000963 1 5 1 3.0561 ? bmse000963 1 6 1 3.0058 ? bmse000963 1 7 1 2.9951 ? bmse000963 1 8 1 2.1667 ? bmse000963 1 9 1 2.1635 ? bmse000963 1 10 1 2.1584 ? bmse000963 1 11 1 2.1544 ? bmse000963 1 12 1 2.1512 ? bmse000963 1 13 1 2.1347 ? bmse000963 1 14 1 2.1268 ? bmse000963 1 15 1 2.1024 ? bmse000963 1 16 1 2.0852 ? bmse000963 1 17 1 2.0822 ? bmse000963 1 18 1 2.0599 ? bmse000963 1 19 1 2.0538 ? bmse000963 1 20 1 2.0373 ? bmse000963 1 21 1 2.0313 ? bmse000963 1 22 1 2.0247 ? bmse000963 1 23 1 2.0180 ? bmse000963 1 24 1 2.0074 ? bmse000963 1 25 1 1.8992 ? bmse000963 1 26 1 1.8874 ? bmse000963 1 27 1 1.8802 ? bmse000963 1 28 1 1.8738 ? bmse000963 1 29 1 1.8694 ? bmse000963 1 30 1 1.8558 ? bmse000963 1 31 1 1.8481 ? bmse000963 1 32 1 1.8417 ? bmse000963 1 33 1 1.8379 ? bmse000963 1 34 1 1.8335 ? bmse000963 1 35 1 1.7308 ? bmse000963 1 36 1 1.7156 ? bmse000963 1 37 1 1.7113 ? bmse000963 1 38 1 1.7055 ? bmse000963 1 39 1 1.6970 ? bmse000963 1 40 1 1.6845 ? bmse000963 1 41 1 1.6803 ? bmse000963 1 42 1 1.6739 ? bmse000963 1 43 1 1.6666 ? bmse000963 1 44 1 1.6604 ? bmse000963 1 45 1 1.6582 ? bmse000963 1 46 1 1.6557 ? bmse000963 1 47 1 1.6454 ? bmse000963 1 48 1 1.5644 ? bmse000963 1 49 1 1.5610 ? bmse000963 1 50 1 1.5593 ? bmse000963 1 51 1 1.5562 ? bmse000963 1 52 1 1.5530 ? bmse000963 1 53 1 1.5509 ? bmse000963 1 54 1 1.5479 ? bmse000963 1 55 1 1.5447 ? bmse000963 1 56 1 1.5416 ? bmse000963 1 57 1 1.5382 ? bmse000963 1 58 1 1.5363 ? bmse000963 1 59 1 1.5334 ? bmse000963 1 60 1 1.5300 ? bmse000963 1 61 1 1.5260 ? bmse000963 1 62 1 1.5218 ? bmse000963 1 63 1 1.5182 ? bmse000963 1 64 1 1.5139 ? bmse000963 1 65 1 1.5101 ? bmse000963 1 66 1 1.4005 ? bmse000963 1 67 1 1.3928 ? bmse000963 1 68 1 1.3885 ? bmse000963 1 69 1 1.3850 ? bmse000963 1 70 1 1.3801 ? bmse000963 1 71 1 1.3736 ? bmse000963 1 72 1 1.3666 ? bmse000963 1 73 1 1.3621 ? bmse000963 1 74 1 1.3587 ? bmse000963 1 75 1 1.3547 ? bmse000963 1 76 1 1.3253 ? bmse000963 1 77 1 1.3096 ? bmse000963 1 78 1 1.2509 ? bmse000963 1 79 1 1.2365 ? bmse000963 1 80 1 1.2298 ? bmse000963 1 81 1 1.2245 ? bmse000963 1 82 1 1.2154 ? bmse000963 1 83 1 1.2104 ? bmse000963 1 84 1 1.2033 ? bmse000963 1 85 1 1.1946 ? bmse000963 1 86 1 1.1920 ? bmse000963 1 87 1 1.1897 ? bmse000963 1 88 1 1.1821 ? bmse000963 1 89 1 1.1684 ? bmse000963 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 bmse000963 _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 ? ? bmse000963 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 ? ? bmse000963 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000963 2 2 ? ? bmse000963 2 3 ? ? bmse000963 2 4 ? ? bmse000963 2 5 ? ? bmse000963 2 6 ? ? bmse000963 2 7 ? ? bmse000963 2 8 ? ? bmse000963 2 9 ? ? bmse000963 2 10 ? ? bmse000963 2 11 ? ? bmse000963 2 12 ? ? bmse000963 2 13 ? ? bmse000963 2 14 ? ? bmse000963 2 15 ? ? bmse000963 2 16 ? ? bmse000963 2 17 ? ? bmse000963 2 18 ? ? bmse000963 2 19 ? ? bmse000963 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 1 149.249 ? ? ? ? bmse000963 2 2 1 149.039 ? ? ? ? bmse000963 2 3 1 109.086 ? ? ? ? bmse000963 2 4 1 109.031 ? ? ? ? bmse000963 2 5 1 60.558 ? ? ? ? bmse000963 2 6 1 59.293 ? ? ? ? bmse000963 2 7 1 57.553 ? ? ? ? bmse000963 2 8 1 57.385 ? ? ? ? bmse000963 2 9 1 40.72 ? ? ? ? bmse000963 2 10 1 36.175 ? ? ? ? bmse000963 2 11 1 30.72 ? ? ? ? bmse000963 2 12 1 30.691 ? ? ? ? bmse000963 2 13 1 29.84 ? ? ? ? bmse000963 2 14 1 28.595 ? ? ? ? bmse000963 2 15 1 25.893 ? ? ? ? bmse000963 2 16 1 24.305 ? ? ? ? bmse000963 2 17 1 23.115 ? ? ? ? bmse000963 2 18 1 21.109 ? ? ? ? bmse000963 2 19 1 20.235 ? ? ? ? bmse000963 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 ? ? 149.249 ? ? ? 1 1 1 1 C9 ? bmse000963 2 2 1 ? ? 149.039 ? ? ? 1 1 1 1 C9 ? bmse000963 2 3 1 ? ? 109.086 ? ? ? 1 1 1 1 C11 ? bmse000963 2 4 1 ? ? 109.031 ? ? ? 1 1 1 1 C11 ? bmse000963 2 5 1 ? ? 60.558 ? ? ? 1 1 1 1 C3 ? bmse000963 2 6 1 ? ? 59.293 ? ? ? 1 1 1 1 C3 ? bmse000963 2 7 1 ? ? 57.553 ? ? ? 1 1 1 1 C2 ? bmse000963 2 8 1 ? ? 57.385 ? ? ? 1 1 1 1 C2 ? bmse000963 2 9 1 ? ? 40.72 ? ? ? 1 1 1 1 C6 ? bmse000963 2 10 1 ? ? 36.175 ? ? ? 1 1 1 1 C6 ? bmse000963 2 11 1 ? ? 30.72 ? ? ? 1 1 1 1 C4 ? bmse000963 2 11 1 ? ? 30.72 ? ? ? 1 1 1 1 C7 ? bmse000963 2 12 1 ? ? 30.691 ? ? ? 1 1 1 1 C4 ? bmse000963 2 12 1 ? ? 30.691 ? ? ? 1 1 1 1 C7 ? bmse000963 2 13 1 ? ? 29.84 ? ? ? 1 1 1 1 C4 ? bmse000963 2 13 1 ? ? 29.84 ? ? ? 1 1 1 1 C7 ? bmse000963 2 14 1 ? ? 28.595 ? ? ? 1 1 1 1 C4 ? bmse000963 2 14 1 ? ? 28.595 ? ? ? 1 1 1 1 C7 ? bmse000963 2 15 1 ? ? 25.893 ? ? ? 1 1 1 1 C5 ? bmse000963 2 16 1 ? ? 24.305 ? ? ? 1 1 1 1 C5 ? bmse000963 2 17 1 ? ? 23.115 ? ? ? 1 1 1 1 C8 ? bmse000963 2 18 1 ? ? 21.109 ? ? ? 1 1 1 1 C10 ? bmse000963 2 19 1 ? ? 20.235 ? ? ? 1 1 1 1 C10 ? bmse000963 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 ? ? bmse000963 2 2 ? ? bmse000963 2 3 ? ? bmse000963 2 4 ? ? bmse000963 2 5 ? ? bmse000963 2 6 ? ? bmse000963 2 7 ? ? bmse000963 2 8 ? ? bmse000963 2 9 ? ? bmse000963 2 10 ? ? bmse000963 2 11 ? ? bmse000963 2 12 ? ? bmse000963 2 13 ? ? bmse000963 2 14 ? ? bmse000963 2 15 ? ? bmse000963 2 16 ? ? bmse000963 2 17 ? ? bmse000963 2 18 ? ? bmse000963 2 19 ? ? bmse000963 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 1.23 ? Height bmse000963 2 2 0.92 ? Height bmse000963 2 3 2.72 ? Height bmse000963 2 4 2.03 ? Height bmse000963 2 5 2.12 ? Height bmse000963 2 6 2.76 ? Height bmse000963 2 7 1.32 ? Height bmse000963 2 8 1.05 ? Height bmse000963 2 9 2.63 ? Height bmse000963 2 10 2.15 ? Height bmse000963 2 11 3.23 ? Height bmse000963 2 12 2.53 ? Height bmse000963 2 13 3.00 ? Height bmse000963 2 14 2.39 ? Height bmse000963 2 15 2.33 ? Height bmse000963 2 16 4.71 ? Height bmse000963 2 17 2.67 ? Height bmse000963 2 18 2.15 ? Height bmse000963 2 19 2.78 ? Height bmse000963 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 1 149.2486 ? bmse000963 2 2 1 149.0385 ? bmse000963 2 3 1 109.0863 ? bmse000963 2 4 1 109.0314 ? bmse000963 2 5 1 60.5581 ? bmse000963 2 6 1 59.2931 ? bmse000963 2 7 1 57.5532 ? bmse000963 2 8 1 57.3848 ? bmse000963 2 9 1 40.7196 ? bmse000963 2 10 1 36.1752 ? bmse000963 2 11 1 30.7201 ? bmse000963 2 12 1 30.6909 ? bmse000963 2 13 1 29.8402 ? bmse000963 2 14 1 28.5952 ? bmse000963 2 15 1 25.8934 ? bmse000963 2 16 1 24.3049 ? bmse000963 2 17 1 23.1145 ? bmse000963 2 18 1 21.1090 ? bmse000963 2 19 1 20.2346 ? bmse000963 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 bmse000963 _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 ? ? bmse000963 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 ? ? bmse000963 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000963 3 2 ? ? bmse000963 3 3 ? ? bmse000963 3 4 ? ? bmse000963 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 60.576 ? ? ? ? bmse000963 3 2 1 59.311 ? ? ? ? bmse000963 3 3 1 40.738 ? ? ? ? bmse000963 3 4 1 36.193 ? ? ? ? bmse000963 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 ? ? 60.576 ? ? ? 1 1 1 1 C3 ? bmse000963 3 2 1 ? ? 59.311 ? ? ? 1 1 1 1 C3 ? bmse000963 3 3 1 ? ? 40.738 ? ? ? 1 1 1 1 C6 ? bmse000963 3 4 1 ? ? 36.193 ? ? ? 1 1 1 1 C6 ? bmse000963 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 bmse000963 _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 ? ? bmse000963 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 ? ? bmse000963 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000963 4 2 ? ? bmse000963 4 3 ? ? bmse000963 4 4 ? ? bmse000963 4 5 ? ? bmse000963 4 6 ? ? bmse000963 4 7 ? ? bmse000963 4 8 ? ? bmse000963 4 9 ? ? bmse000963 4 10 ? ? bmse000963 4 11 ? ? bmse000963 4 12 ? ? bmse000963 4 13 ? ? bmse000963 4 14 ? ? bmse000963 4 15 ? ? bmse000963 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 1 109.089 ? negative ? ? bmse000963 4 2 1 109.033 ? negative ? ? bmse000963 4 3 1 60.558 ? positive ? ? bmse000963 4 4 1 59.293 ? positive ? ? bmse000963 4 5 1 40.721 ? positive ? ? bmse000963 4 6 1 36.176 ? positive ? ? bmse000963 4 7 1 30.72 ? negative ? ? bmse000963 4 8 1 30.691 ? negative ? ? bmse000963 4 9 1 29.844 ? negative ? ? bmse000963 4 10 1 28.595 ? negative ? ? bmse000963 4 11 1 25.893 ? negative ? ? bmse000963 4 12 1 24.311 ? negative ? ? bmse000963 4 13 1 23.117 ? positive ? ? bmse000963 4 14 1 21.109 ? positive ? ? bmse000963 4 15 1 20.235 ? positive ? ? bmse000963 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 ? ? 109.089 ? ? ? 1 1 1 1 C11 ? bmse000963 4 2 1 ? ? 109.033 ? ? ? 1 1 1 1 C11 ? bmse000963 4 3 1 ? ? 60.558 ? ? ? 1 1 1 1 C3 ? bmse000963 4 4 1 ? ? 59.293 ? ? ? 1 1 1 1 C3 ? bmse000963 4 5 1 ? ? 40.721 ? ? ? 1 1 1 1 C6 ? bmse000963 4 6 1 ? ? 36.176 ? ? ? 1 1 1 1 C6 ? bmse000963 4 7 1 ? ? 30.72 ? ? ? 1 1 1 1 C4 ? bmse000963 4 7 1 ? ? 30.72 ? ? ? 1 1 1 1 C7 ? bmse000963 4 8 1 ? ? 30.691 ? ? ? 1 1 1 1 C4 ? bmse000963 4 8 1 ? ? 30.691 ? ? ? 1 1 1 1 C7 ? bmse000963 4 9 1 ? ? 29.844 ? ? ? 1 1 1 1 C4 ? bmse000963 4 9 1 ? ? 29.844 ? ? ? 1 1 1 1 C7 ? bmse000963 4 10 1 ? ? 28.595 ? ? ? 1 1 1 1 C4 ? bmse000963 4 10 1 ? ? 28.595 ? ? ? 1 1 1 1 C7 ? bmse000963 4 11 1 ? ? 25.893 ? ? ? 1 1 1 1 C5 ? bmse000963 4 12 1 ? ? 24.311 ? ? ? 1 1 1 1 C5 ? bmse000963 4 13 1 ? ? 23.117 ? ? ? 1 1 1 1 C8 ? bmse000963 4 14 1 ? ? 21.109 ? ? ? 1 1 1 1 C10 ? bmse000963 4 15 1 ? ? 20.235 ? ? ? 1 1 1 1 C10 ? bmse000963 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 bmse000963 _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 ? ? bmse000963 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000963 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 ? ? bmse000963 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000963 5 2 ? ? bmse000963 5 3 ? ? bmse000963 5 4 ? ? bmse000963 5 5 ? ? bmse000963 5 6 ? ? bmse000963 5 7 ? ? bmse000963 5 8 ? ? bmse000963 5 9 ? ? bmse000963 5 10 ? ? bmse000963 5 11 ? ? bmse000963 5 12 ? ? bmse000963 5 13 ? ? bmse000963 5 14 ? ? bmse000963 5 15 ? ? bmse000963 5 16 ? ? bmse000963 5 17 ? ? bmse000963 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 4.694 ? ? ? 1JCH bmse000963 5 1 2 109.108 ? ? ? 1JCH bmse000963 5 2 1 4.636 ? ? ? 1JCH bmse000963 5 2 2 109.108 ? ? ? 1JCH bmse000963 5 3 1 3.026 ? ? ? 1JCH bmse000963 5 3 2 60.717 ? ? ? 1JCH bmse000963 5 4 1 2.967 ? ? ? 1JCH bmse000963 5 4 2 59.353 ? ? ? 1JCH bmse000963 5 5 1 1.842 ? ? ? 1JCH bmse000963 5 5 2 40.733 ? ? ? 1JCH bmse000963 5 6 1 2.068 ? ? ? 1JCH bmse000963 5 6 2 36.262 ? ? ? 1JCH bmse000963 5 7 1 2.108 ? ? ? 1JCH bmse000963 5 7 2 30.687 ? ? ? 1JCH bmse000963 5 8 1 2.005 ? ? ? 1JCH bmse000963 5 8 2 30.687 ? ? ? 1JCH bmse000963 5 9 1 1.655 ? ? ? 1JCH bmse000963 5 9 2 30.687 ? ? ? 1JCH bmse000963 5 10 1 1.811 ? ? ? 1JCH bmse000963 5 10 2 28.792 ? ? ? 1JCH bmse000963 5 11 1 1.499 ? ? ? 1JCH bmse000963 5 11 2 25.935 ? ? ? 1JCH bmse000963 5 12 1 1.177 ? ? ? 1JCH bmse000963 5 12 2 25.918 ? ? ? 1JCH bmse000963 5 13 1 1.343 ? ? ? 1JCH bmse000963 5 13 2 24.459 ? ? ? 1JCH bmse000963 5 14 1 1.276 ? ? ? 1JCH bmse000963 5 14 2 24.443 ? ? ? 1JCH bmse000963 5 15 1 1.293 ? ? ? 1JCH bmse000963 5 15 2 23.236 ? ? ? 1JCH bmse000963 5 16 1 1.662 ? ? ? 1JCH bmse000963 5 16 2 21.167 ? ? ? 1JCH bmse000963 5 17 1 1.642 ? ? ? 1JCH bmse000963 5 17 2 20.395 ? ? ? 1JCH bmse000963 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 ? ? 4.694 ? ? ? 1 1 1 1 H26 ? bmse000963 5 1 1 ? ? 4.694 ? ? ? 1 1 1 1 H27 ? bmse000963 5 1 2 ? ? 109.108 ? ? ? 1 1 1 1 C11 ? bmse000963 5 2 1 ? ? 4.636 ? ? ? 1 1 1 1 H26 ? bmse000963 5 2 1 ? ? 4.636 ? ? ? 1 1 1 1 H27 ? bmse000963 5 2 2 ? ? 109.108 ? ? ? 1 1 1 1 C11 ? bmse000963 5 3 1 ? ? 3.026 ? ? ? 1 1 1 1 H12 ? bmse000963 5 3 2 ? ? 60.717 ? ? ? 1 1 1 1 C3 ? bmse000963 5 4 1 ? ? 2.967 ? ? ? 1 1 1 1 H12 ? bmse000963 5 4 2 ? ? 59.353 ? ? ? 1 1 1 1 C3 ? bmse000963 5 5 1 ? ? 1.842 ? ? ? 1 1 1 1 H17 ? bmse000963 5 5 2 ? ? 40.733 ? ? ? 1 1 1 1 C6 ? bmse000963 5 6 1 ? ? 2.068 ? ? ? 1 1 1 1 H17 ? bmse000963 5 6 2 ? ? 36.262 ? ? ? 1 1 1 1 C6 ? bmse000963 5 7 1 ? ? 2.108 ? ? ? 1 1 1 1 H13 ? bmse000963 5 7 1 ? ? 2.108 ? ? ? 1 1 1 1 H14 ? bmse000963 5 7 1 ? ? 2.108 ? ? ? 1 1 1 1 H18 ? bmse000963 5 7 1 ? ? 2.108 ? ? ? 1 1 1 1 H19 ? bmse000963 5 7 2 ? ? 30.687 ? ? ? 1 1 1 1 C4 ? bmse000963 5 7 2 ? ? 30.687 ? ? ? 1 1 1 1 C7 ? bmse000963 5 8 1 ? ? 2.005 ? ? ? 1 1 1 1 H13 ? bmse000963 5 8 1 ? ? 2.005 ? ? ? 1 1 1 1 H14 ? bmse000963 5 8 1 ? ? 2.005 ? ? ? 1 1 1 1 H18 ? bmse000963 5 8 1 ? ? 2.005 ? ? ? 1 1 1 1 H19 ? bmse000963 5 8 2 ? ? 30.687 ? ? ? 1 1 1 1 C4 ? bmse000963 5 8 2 ? ? 30.687 ? ? ? 1 1 1 1 C7 ? bmse000963 5 9 1 ? ? 1.655 ? ? ? 1 1 1 1 H13 ? bmse000963 5 9 1 ? ? 1.655 ? ? ? 1 1 1 1 H14 ? bmse000963 5 9 1 ? ? 1.655 ? ? ? 1 1 1 1 H18 ? bmse000963 5 9 1 ? ? 1.655 ? ? ? 1 1 1 1 H19 ? bmse000963 5 9 2 ? ? 30.687 ? ? ? 1 1 1 1 C4 ? bmse000963 5 9 2 ? ? 30.687 ? ? ? 1 1 1 1 C7 ? bmse000963 5 10 1 ? ? 1.811 ? ? ? 1 1 1 1 H13 ? bmse000963 5 10 1 ? ? 1.811 ? ? ? 1 1 1 1 H14 ? bmse000963 5 10 1 ? ? 1.811 ? ? ? 1 1 1 1 H18 ? bmse000963 5 10 1 ? ? 1.811 ? ? ? 1 1 1 1 H19 ? bmse000963 5 10 2 ? ? 28.792 ? ? ? 1 1 1 1 C4 ? bmse000963 5 10 2 ? ? 28.792 ? ? ? 1 1 1 1 C7 ? bmse000963 5 11 1 ? ? 1.499 ? ? ? 1 1 1 1 H15 ? bmse000963 5 11 1 ? ? 1.499 ? ? ? 1 1 1 1 H16 ? bmse000963 5 11 2 ? ? 25.935 ? ? ? 1 1 1 1 C5 ? bmse000963 5 12 1 ? ? 1.177 ? ? ? 1 1 1 1 H15 ? bmse000963 5 12 1 ? ? 1.177 ? ? ? 1 1 1 1 H16 ? bmse000963 5 12 2 ? ? 25.918 ? ? ? 1 1 1 1 C5 ? bmse000963 5 13 1 ? ? 1.343 ? ? ? 1 1 1 1 H15 ? bmse000963 5 13 1 ? ? 1.343 ? ? ? 1 1 1 1 H16 ? bmse000963 5 13 2 ? ? 24.459 ? ? ? 1 1 1 1 C5 ? bmse000963 5 14 1 ? ? 1.276 ? ? ? 1 1 1 1 H15 ? bmse000963 5 14 1 ? ? 1.276 ? ? ? 1 1 1 1 H16 ? bmse000963 5 14 2 ? ? 24.443 ? ? ? 1 1 1 1 C5 ? bmse000963 5 15 1 ? ? 1.293 ? ? ? 1 1 1 1 H20 ? bmse000963 5 15 1 ? ? 1.293 ? ? ? 1 1 1 1 H21 ? bmse000963 5 15 1 ? ? 1.293 ? ? ? 1 1 1 1 H22 ? bmse000963 5 15 2 ? ? 23.236 ? ? ? 1 1 1 1 C8 ? bmse000963 5 16 1 ? ? 1.662 ? ? ? 1 1 1 1 H23 ? bmse000963 5 16 1 ? ? 1.662 ? ? ? 1 1 1 1 H24 ? bmse000963 5 16 1 ? ? 1.662 ? ? ? 1 1 1 1 H25 ? bmse000963 5 16 2 ? ? 21.167 ? ? ? 1 1 1 1 C10 ? bmse000963 5 17 1 ? ? 1.642 ? ? ? 1 1 1 1 H23 ? bmse000963 5 17 1 ? ? 1.642 ? ? ? 1 1 1 1 H24 ? bmse000963 5 17 1 ? ? 1.642 ? ? ? 1 1 1 1 H25 ? bmse000963 5 17 2 ? ? 20.395 ? ? ? 1 1 1 1 C10 ? bmse000963 5 stop_ save_