data_bmse000974 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000974 _Entry.Title tropine _Entry.Version_type update _Entry.Submission_date 2012-06-11 _Entry.Accession_date 2012-06-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-06-12 _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 tropine 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 ? ? ? bmse000974 2 Mark Anderson ? E. ? bmse000974 3 John Markley ? L. ? bmse000974 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 bmse000974 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 8 bmse000974 "1H chemical shifts" 23 bmse000974 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-06-12 2012-06-12 original BMRB "Original spectra from MMC" bmse000974 2 2012-07-12 2012-07-12 update BMRB "Added 1H_2 to experiments" bmse000974 3 2012-07-12 2012-07-12 update BMRB "removed existing spectral peaks" bmse000974 4 2012-07-12 2012-07-12 update BMRB "Updating transitions; fixed peak description" bmse000974 5 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000974 6 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000974 7 2012-09-12 2012-09-12 update BMRB "removed existing assignments, existing spectral peaks" bmse000974 8 2012-09-12 2012-09-12 update BMRB "Fixed type in assignments file. No H116!" bmse000974 9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080975 to database loop" bmse000974 10 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000974 11 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000974 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000974 _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. ? bmse000974 1 2 T. Barrett T. ? ? bmse000974 1 3 D. Benson D. A. ? bmse000974 1 4 S. Bryant S. H. ? bmse000974 1 5 K. Canese K. ? ? bmse000974 1 6 V. Chetvenin V. ? ? bmse000974 1 7 D. Church D. M. ? bmse000974 1 8 M. DiCuccio M. ? ? bmse000974 1 9 R. Edgar R. ? ? bmse000974 1 10 S. Federhen S. ? ? bmse000974 1 11 L. Geer L. Y. ? bmse000974 1 12 W. Helmberg W. ? ? bmse000974 1 13 Y. Kapustin Y. ? ? bmse000974 1 14 D. Kenton D. L. ? bmse000974 1 15 O. Khovayko O. ? ? bmse000974 1 16 D. Lipman D. J. ? bmse000974 1 17 T. Madden T. L. ? bmse000974 1 18 D. Maglott D. R. ? bmse000974 1 19 J. Ostell J. ? ? bmse000974 1 20 K. Pruitt K. D. ? bmse000974 1 21 G. Schuler G. D. ? bmse000974 1 22 L. Schriml L. M. ? bmse000974 1 23 E. Sequeira E. ? ? bmse000974 1 24 S. Sherry S. T. ? bmse000974 1 25 K. Sirotkin K. ? ? bmse000974 1 26 A. Souvorov A. ? ? bmse000974 1 27 G. Starchenko G. ? ? bmse000974 1 28 T. Suzek T. O. ? bmse000974 1 29 R. Tatusov R. ? ? bmse000974 1 30 T. Tatusova T. A. ? bmse000974 1 31 L. Bagner L. ? ? bmse000974 1 32 E. Yaschenko E. ? ? bmse000974 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000974 _Assembly.ID 1 _Assembly.Name Tropine _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 Tropine 1 $Tropine yes native no no ? ? ? bmse000974 1 stop_ save_ save_Tropine _Entity.Sf_category entity _Entity.Sf_framecode Tropine _Entity.Entry_ID bmse000974 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Tropine _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 bmse000974 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 bmse000974 _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 $Tropine . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000974 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 bmse000974 _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 $Tropine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000974 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000974 _Chem_comp.ID 1 _Chem_comp.Name Tropine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000974 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 _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 'C8 H15 N O' _Chem_comp.Formula_weight 141.2108 _Chem_comp.Formula_mono_iso_wt_nat 141.1153641088 _Chem_comp.Formula_mono_iso_wt_13C 149.1422028112 _Chem_comp.Formula_mono_iso_wt_15N 142.112399002 _Chem_comp.Formula_mono_iso_wt_13C_15N 150.1392377044 _Chem_comp.Image_file_name standards/tropine/lit/8424.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/tropine/lit/8424.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 Tropine synonym bmse000974 1 Tropanol synonym bmse000974 1 3-Tropanol synonym bmse000974 1 endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol synonym bmse000974 1 2,3-Dihydro-3alpha-hydroxy-8-methylnortropidine synonym bmse000974 1 2,3-Dihydro-3alpha-hydroxytropidine synonym bmse000974 1 3-alpha-Tropanol synonym bmse000974 1 N-Methyl-8-azabicyclo[3.2.1]octan-3-ol synonym bmse000974 1 endo-8-Methyl-8-azabicyclo(3.2.1)octan-3-ol synonym bmse000974 1 "8-Azabicyclo[3.2.1]octan-3-ol, 8-methyl-, endo-" synonym bmse000974 1 3alpha-Tropanol synonym bmse000974 1 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol synonym bmse000974 1 "1alphaH,5alphaH-Tropan-3alpha-ol (8CI)" synonym bmse000974 1 "8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, (3-endo)-" synonym bmse000974 1 "8-Azabicyclo(3.2.1)octanol, 8-methyl-" synonym bmse000974 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 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_CAS_NAME bmse000974 1 8-methyl-8-azabicyclo[3.2.1]octan-3-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000974 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C2CCC1CC(C2)O bmse000974 1 isomeric CN1C2CCC1CC(C2)O bmse000974 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 ? ? ? ? 2.5369 -2.0755 bmse000974 1 N2 N ? ? ? ? 5.3739 1.2095 bmse000974 1 C3 C ? ? ? ? 6.1105 0.2268 bmse000974 1 C4 C ? ? ? ? 5.8517 -0.7391 bmse000974 1 C5 C ? ? ? ? 7.9424 -0.5320 bmse000974 1 C6 C ? ? ? ? 7.6836 -1.4979 bmse000974 1 C7 C ? ? ? ? 4.3165 -1.9822 bmse000974 1 C8 C ? ? ? ? 3.5075 -0.5810 bmse000974 1 C9 C ? ? ? ? 3.4030 -1.5755 bmse000974 1 C10 C ? ? ? ? 4.8739 2.0755 bmse000974 1 H11 H ? ? ? ? 5.9406 -1.3527 bmse000974 1 H12 H ? ? ? ? 6.0820 -0.3925 bmse000974 1 H13 H ? ? ? ? 8.5337 -0.7184 bmse000974 1 H14 H ? ? ? ? 8.1545 0.0506 bmse000974 1 H15 H ? ? ? ? 7.4716 -2.0805 bmse000974 1 H16 H ? ? ? ? 8.2749 -1.6843 bmse000974 1 H17 H ? ? ? ? 3.9788 -2.5022 bmse000974 1 H18 H ? ? ? ? 4.7773 -2.3971 bmse000974 1 H19 H ? ? ? ? 3.4052 0.0305 bmse000974 1 H20 H ? ? ? ? 2.8878 -0.5999 bmse000974 1 H21 H ? ? ? ? 2.8830 -1.2378 bmse000974 1 H22 H ? ? ? ? 5.4108 2.3855 bmse000974 1 H23 H ? ? ? ? 4.5639 2.6124 bmse000974 1 H24 H ? ? ? ? 4.3369 1.7655 bmse000974 1 H25 H ? ? ? ? 2.0000 -1.7655 bmse000974 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 ? bmse000974 1 N2 N2 ? bmse000974 1 C3 C3 ? bmse000974 1 C4 C4 ? bmse000974 1 C5 C5 ? bmse000974 1 C6 C6 ? bmse000974 1 C7 C7 ? bmse000974 1 C8 C8 ? bmse000974 1 C9 C9 ? bmse000974 1 C10 C10 ? bmse000974 1 H11 H11 ? bmse000974 1 H12 H12 ? bmse000974 1 H13 H13 ? bmse000974 1 H14 H14 ? bmse000974 1 H15 H15 ? bmse000974 1 H16 H16 ? bmse000974 1 H17 H17 ? bmse000974 1 H18 H18 ? bmse000974 1 H19 H19 ? bmse000974 1 H20 H20 ? bmse000974 1 H21 H21 ? bmse000974 1 H22 H22 ? bmse000974 1 H23 H23 ? bmse000974 1 H24 H24 ? bmse000974 1 H25 H25 ? bmse000974 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 C9 ? bmse000974 1 2 covalent SING O1 H25 ? bmse000974 1 3 covalent SING N2 C3 ? bmse000974 1 4 covalent SING N2 C4 ? bmse000974 1 5 covalent SING N2 C10 ? bmse000974 1 6 covalent SING C3 C5 ? bmse000974 1 7 covalent SING C3 C8 ? bmse000974 1 8 covalent SING C3 H12 ? bmse000974 1 9 covalent SING C4 C6 ? bmse000974 1 10 covalent SING C4 C7 ? bmse000974 1 11 covalent SING C4 H11 ? bmse000974 1 12 covalent SING C5 C6 ? bmse000974 1 13 covalent SING C5 H13 ? bmse000974 1 14 covalent SING C5 H14 ? bmse000974 1 15 covalent SING C6 H15 ? bmse000974 1 16 covalent SING C6 H16 ? bmse000974 1 17 covalent SING C7 C9 ? bmse000974 1 18 covalent SING C7 H17 ? bmse000974 1 19 covalent SING C7 H18 ? bmse000974 1 20 covalent SING C8 C9 ? bmse000974 1 21 covalent SING C8 H19 ? bmse000974 1 22 covalent SING C8 H20 ? bmse000974 1 23 covalent SING C9 H21 ? bmse000974 1 24 covalent SING C10 H22 ? bmse000974 1 25 covalent SING C10 H23 ? bmse000974 1 26 covalent SING C10 H24 ? bmse000974 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 144080975 sid ? Tropine ? "matching entry" ? bmse000974 1 yes PubChem 8424 cid ? Tropine ? "matching entry" ? bmse000974 1 yes CAS 120-29-6 ? ? Tropine ? "matching entry" ? bmse000974 1 yes MMCD cq_00493 ? ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 134974889 sid ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 10363712 sid ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 10505443 sid ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 49760545 sid ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 3994 sid ? Tropine ? "matching entry" ? bmse000974 1 no PubChem 24889907 sid ? Tropine ? "matching entry" ? bmse000974 1 no "CAS Registry" 120-29-6 "registry number" ? Tropine ? "matching entry" ? bmse000974 1 no "CAS Registry" 28390-68-3 "registry number" ? Tropine ? "matching entry" ? bmse000974 1 no Sigma-Aldrich 93550_FLUKA ? ? Tropine ? "matching entry" ? bmse000974 1 no ChemIDplus 0000120296 ? ? Tropine ? "matching entry" ? bmse000974 1 no EINECS 204-384-2 ? ? Tropine ? "matching entry" ? bmse000974 1 no NMRShiftDB 20142310 ? ? Tropine ? "matching entry" ? bmse000974 1 no KEGG C00729 "compound ID" ? Tropine ? "matching entry" ? bmse000974 1 no "Beilstein Handbook Reference" 5-21-01-00219 ? ? Tropine ? "matching entry" ? bmse000974 1 no "NIST Chemistry WebBook" 2251687233 ? ? Tropine ? "matching entry" ? bmse000974 1 no NIST 2251687233 ? ? Tropine ? "matching entry" ? bmse000974 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 bmse000974 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000974 _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 Tropine "natural abundance" 1 $Tropine ? Solute 100 ? ? mM ? aldrich Tropine ? bmse000974 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000974 1 3 TMS ? ? ? ? Reference 0.05 ? ? mM ? ? ? ? bmse000974 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000974 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 Tropine "natural abundance" 1 $Tropine ? Solute 2 ? ? mM ? aldrich Tropine ? bmse000974 2 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000974 2 3 TMS ? ? ? ? Reference 0.001 ? ? mM ? ? ? ? bmse000974 2 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 bmse000974 _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 bmse000974 1 temperature 298 ? K bmse000974 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000974 _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" ? ? bmse000974 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000974 1 Processing bmse000974 1 "Data analysis" bmse000974 1 "Peak picking" bmse000974 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000974 _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 bmse000974 _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, 2.0 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 2 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 3 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 4 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 5 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 6 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 7 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 8 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 9 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 10 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000974 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/tropine/nmr/bmse000974/1H_2/ "Time-domain (raw spectral data)" ? bmse000974 1 1 standards/tropine/nmr/bmse000974/spectra_png/1H_2/00.png "Spectral image" ? bmse000974 1 1 standards/tropine/nmr/bmse000974/spectra_png/1H_2/01.png "Spectral image" ? bmse000974 1 1 standards/tropine/nmr/bmse000974/spectra_png/1H_2/02.png "Spectral image" ? bmse000974 1 2 standards/tropine/nmr/bmse000974/1H/ "Time-domain (raw spectral data)" ? bmse000974 1 2 standards/tropine/nmr/bmse000974/spectra_png/1H/00.png "Spectral image" ? bmse000974 1 2 standards/tropine/nmr/bmse000974/spectra_png/1H/01.png "Spectral image" ? bmse000974 1 2 standards/tropine/nmr/bmse000974/spectra_png/1H/02.png "Spectral image" ? bmse000974 1 3 standards/tropine/nmr/bmse000974/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000974 1 3 standards/tropine/nmr/bmse000974/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000974 1 3 standards/tropine/nmr/bmse000974/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000974 1 4 standards/tropine/nmr/bmse000974/13C/ "Time-domain (raw spectral data)" ? bmse000974 1 4 standards/tropine/nmr/bmse000974/spectra_png/13C/00.png "Spectral image" ? bmse000974 1 4 standards/tropine/nmr/bmse000974/spectra_png/13C/01.png "Spectral image" ? bmse000974 1 5 standards/tropine/nmr/bmse000974/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000974 1 5 standards/tropine/nmr/bmse000974/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000974 1 5 standards/tropine/nmr/bmse000974/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000974 1 6 standards/tropine/nmr/bmse000974/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000974 1 6 standards/tropine/nmr/bmse000974/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000974 1 6 standards/tropine/nmr/bmse000974/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000974 1 7 standards/tropine/nmr/bmse000974/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000974 1 7 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000974 1 7 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000974 1 8 standards/tropine/nmr/bmse000974/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000974 1 8 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000974 1 8 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000974 1 9 standards/tropine/nmr/bmse000974/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000974 1 9 standards/tropine/nmr/bmse000974/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000974 1 9 standards/tropine/nmr/bmse000974/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000974 1 10 standards/tropine/nmr/bmse000974/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000974 1 10 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000974 1 10 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000974 1 11 standards/tropine/nmr/bmse000974/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000974 1 11 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HSQC_SW_small/00.png "Spectral image" ? bmse000974 1 11 standards/tropine/nmr/bmse000974/spectra_png/1H_13C_HSQC_SW_small/01.png "Spectral image" ? bmse000974 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 bmse000974 _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 ? ? ? bmse000974 1 C 13 TMS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000974 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 bmse000974 _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, 2.0 mM" 1 $sample_1 bmse000974 1 2 "1D 1H" 1 $sample_1 bmse000974 1 3 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000974 1 4 "1D 13C" 1 $sample_1 bmse000974 1 5 "1D DEPT90" 1 $sample_1 bmse000974 1 6 "1D DEPT135" 1 $sample_1 bmse000974 1 7 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000974 1 8 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000974 1 9 "2D [1H,1H]-COSY" 1 $sample_1 bmse000974 1 10 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000974 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000974 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 ? ? bmse000974 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 59.986 ? ? 1 ? ? ? C3 ? bmse000974 1 2 1 1 1 C4 C 13 59.986 ? ? 1 ? ? ? C4 ? bmse000974 1 3 1 1 1 C5 C 13 25.806 ? ? 1 ? ? ? C5 ? bmse000974 1 4 1 1 1 C6 C 13 25.806 ? ? 1 ? ? ? C6 ? bmse000974 1 5 1 1 1 C7 C 13 39.645 ? ? 1 ? ? ? C7 ? bmse000974 1 6 1 1 1 C8 C 13 39.645 ? ? 1 ? ? ? C8 ? bmse000974 1 7 1 1 1 C9 C 13 64.504 ? ? 1 ? ? ? C9 ? bmse000974 1 8 1 1 1 C10 C 13 40.546 ? ? 1 ? ? ? C10 ? bmse000974 1 9 1 1 1 H11 H 1 3.083 ? ? 1 ? ? ? H11 ? bmse000974 1 10 1 1 1 H12 H 1 3.083 ? ? 1 ? ? ? H12 ? bmse000974 1 11 1 1 1 H13 H 1 1.995 ? ? 4 ? ? ? H13 ? bmse000974 1 12 1 1 1 H13 H 1 2.070 ? ? 4 ? ? ? H13 ? bmse000974 1 13 1 1 1 H14 H 1 1.995 ? ? 4 ? ? ? H14 ? bmse000974 1 14 1 1 1 H14 H 1 2.070 ? ? 4 ? ? ? H14 ? bmse000974 1 15 1 1 1 H15 H 1 1.995 ? ? 4 ? ? ? H15 ? bmse000974 1 16 1 1 1 H15 H 1 2.070 ? ? 4 ? ? ? H15 ? bmse000974 1 17 1 1 1 H16 H 1 1.995 ? ? 4 ? ? ? H16 ? bmse000974 1 18 1 1 1 H16 H 1 2.070 ? ? 4 ? ? ? H16 ? bmse000974 1 19 1 1 1 H17 H 1 1.670 ? ? 4 ? ? ? H17 ? bmse000974 1 20 1 1 1 H17 H 1 2.070 ? ? 4 ? ? ? H17 ? bmse000974 1 21 1 1 1 H18 H 1 1.670 ? ? 4 ? ? ? H18 ? bmse000974 1 22 1 1 1 H18 H 1 2.070 ? ? 4 ? ? ? H18 ? bmse000974 1 23 1 1 1 H19 H 1 1.670 ? ? 4 ? ? ? H19 ? bmse000974 1 24 1 1 1 H19 H 1 2.070 ? ? 4 ? ? ? H19 ? bmse000974 1 25 1 1 1 H20 H 1 1.670 ? ? 4 ? ? ? H20 ? bmse000974 1 26 1 1 1 H20 H 1 2.070 ? ? 4 ? ? ? H20 ? bmse000974 1 27 1 1 1 H21 H 1 4.025 ? ? 1 ? ? ? H21 ? bmse000974 1 28 1 1 1 H22 H 1 2.265 ? ? 1 ? ? ? H22 ? bmse000974 1 29 1 1 1 H23 H 1 2.265 ? ? 1 ? ? ? H23 ? bmse000974 1 30 1 1 1 H24 H 1 2.265 ? ? 1 ? ? ? H24 ? bmse000974 1 31 1 1 1 H25 H 1 2.265 ? ? 1 ? ? ? H25 ? bmse000974 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000974 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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 ? ? bmse000974 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 ? ? bmse000974 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 ? ? bmse000974 1 2 ? ? bmse000974 1 3 ? ? bmse000974 1 4 ? ? bmse000974 1 5 ? ? bmse000974 1 6 ? ? bmse000974 1 7 ? ? bmse000974 1 8 ? ? bmse000974 1 9 ? ? bmse000974 1 10 ? ? bmse000974 1 11 ? ? bmse000974 1 12 ? ? bmse000974 1 13 ? ? bmse000974 1 14 ? ? bmse000974 1 15 ? ? bmse000974 1 16 ? ? bmse000974 1 17 ? ? bmse000974 1 18 ? ? bmse000974 1 19 ? ? bmse000974 1 20 ? ? bmse000974 1 21 ? ? bmse000974 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 0.16 ? Height bmse000974 1 2 0.31 ? Height bmse000974 1 3 2.74 ? Height bmse000974 1 4 0.13 ? Height bmse000974 1 5 0.21 ? Height bmse000974 1 6 0.14 ? Height bmse000974 1 7 0.16 ? Height bmse000974 1 8 0.25 ? Height bmse000974 1 9 0.20 ? Height bmse000974 1 10 0.33 ? Height bmse000974 1 11 0.41 ? Height bmse000974 1 12 0.30 ? Height bmse000974 1 13 0.10 ? Height bmse000974 1 14 0.19 ? Height bmse000974 1 15 0.21 ? Height bmse000974 1 16 0.30 ? Height bmse000974 1 17 0.18 ? Height bmse000974 1 18 0.21 ? Height bmse000974 1 19 0.12 ? Height bmse000974 1 20 0.38 ? Height bmse000974 1 21 0.34 ? Height bmse000974 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 4.0360 ? bmse000974 1 2 1 3.0879 ? bmse000974 1 3 1 2.2695 ? bmse000974 1 4 1 2.1233 ? bmse000974 1 5 1 2.1147 ? bmse000974 1 6 1 2.1064 ? bmse000974 1 7 1 2.0937 ? bmse000974 1 8 1 2.0854 ? bmse000974 1 9 1 2.0774 ? bmse000974 1 10 1 2.0655 ? bmse000974 1 11 1 2.0498 ? bmse000974 1 12 1 2.0414 ? bmse000974 1 13 1 2.0330 ? bmse000974 1 14 1 2.0235 ? bmse000974 1 15 1 2.0145 ? bmse000974 1 16 1 2.0089 ? bmse000974 1 17 1 1.9991 ? bmse000974 1 18 1 1.9900 ? bmse000974 1 19 1 1.9834 ? bmse000974 1 20 1 1.6899 ? bmse000974 1 21 1 1.6612 ? bmse000974 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 bmse000974 _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 2 _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 ? ? bmse000974 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 ? ? bmse000974 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 2 2 ? ? bmse000974 2 3 ? ? bmse000974 2 4 ? ? bmse000974 2 5 ? ? bmse000974 2 6 ? ? bmse000974 2 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 bmse000974 2 2 2 0.5 integration bmse000974 2 3 3 0.5 integration bmse000974 2 4 4 0.5 integration bmse000974 2 5 2 0.5 integration bmse000974 2 6 3 0.5 integration bmse000974 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 4.025 ? ? ? t bmse000974 2 2 1 3.083 ? ? ? m bmse000974 2 3 1 2.265 ? ? ? s bmse000974 2 4 1 2.070 ? ? ? m bmse000974 2 5 1 1.995 ? ? ? m bmse000974 2 6 1 1.670 ? ? ? m bmse000974 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 ? ? 4.025 ? ? ? 1 1 1 1 H21 ? bmse000974 2 2 1 ? ? 3.083 ? ? ? 1 1 1 1 H11 ? bmse000974 2 2 1 ? ? 3.083 ? ? ? 1 1 1 1 H12 ? bmse000974 2 3 1 ? ? 2.265 ? ? ? 1 1 1 1 H22 ? bmse000974 2 3 1 ? ? 2.265 ? ? ? 1 1 1 1 H23 ? bmse000974 2 3 1 ? ? 2.265 ? ? ? 1 1 1 1 H24 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H13 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H14 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H15 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H16 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H17 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H18 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H19 ? bmse000974 2 4 1 ? ? 2.070 ? ? ? 1 1 1 1 H20 ? bmse000974 2 5 1 ? ? 1.995 ? ? ? 1 1 1 1 H13 ? bmse000974 2 5 1 ? ? 1.995 ? ? ? 1 1 1 1 H14 ? bmse000974 2 5 1 ? ? 1.995 ? ? ? 1 1 1 1 H15 ? bmse000974 2 5 1 ? ? 1.995 ? ? ? 1 1 1 1 H16 ? bmse000974 2 6 1 ? ? 1.670 ? ? ? 1 1 1 1 H17 ? bmse000974 2 6 1 ? ? 1.670 ? ? ? 1 1 1 1 H18 ? bmse000974 2 6 1 ? ? 1.670 ? ? ? 1 1 1 1 H19 ? bmse000974 2 6 1 ? ? 1.670 ? ? ? 1 1 1 1 H20 ? bmse000974 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 ? ? bmse000974 2 2 ? ? bmse000974 2 3 ? ? bmse000974 2 4 ? ? bmse000974 2 5 ? ? bmse000974 2 6 ? ? bmse000974 2 7 ? ? bmse000974 2 8 ? ? bmse000974 2 9 ? ? bmse000974 2 10 ? ? bmse000974 2 11 ? ? bmse000974 2 12 ? ? bmse000974 2 13 ? ? bmse000974 2 14 ? ? bmse000974 2 15 ? ? bmse000974 2 16 ? ? bmse000974 2 17 ? ? bmse000974 2 18 ? ? bmse000974 2 19 ? ? bmse000974 2 20 ? ? bmse000974 2 21 ? ? bmse000974 2 22 ? ? bmse000974 2 23 ? ? bmse000974 2 24 ? ? bmse000974 2 25 ? ? bmse000974 2 26 ? ? bmse000974 2 27 ? ? bmse000974 2 28 ? ? bmse000974 2 29 ? ? bmse000974 2 30 ? ? bmse000974 2 31 ? ? bmse000974 2 32 ? ? bmse000974 2 33 ? ? bmse000974 2 34 ? ? bmse000974 2 35 ? ? bmse000974 2 36 ? ? bmse000974 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 0.55 ? Height bmse000974 2 2 0.88 ? Height bmse000974 2 3 1.07 ? Height bmse000974 2 4 1.05 ? Height bmse000974 2 5 0.87 ? Height bmse000974 2 6 15.00 ? Height bmse000974 2 7 0.52 ? Height bmse000974 2 8 0.80 ? Height bmse000974 2 9 0.55 ? Height bmse000974 2 10 0.89 ? Height bmse000974 2 11 1.65 ? Height bmse000974 2 12 1.69 ? Height bmse000974 2 13 1.50 ? Height bmse000974 2 14 1.57 ? Height bmse000974 2 15 0.81 ? Height bmse000974 2 16 0.42 ? Height bmse000974 2 17 0.35 ? Height bmse000974 2 18 0.32 ? Height bmse000974 2 19 0.29 ? Height bmse000974 2 20 0.28 ? Height bmse000974 2 21 0.46 ? Height bmse000974 2 22 0.45 ? Height bmse000974 2 23 0.39 ? Height bmse000974 2 24 1.05 ? Height bmse000974 2 25 0.70 ? Height bmse000974 2 26 0.67 ? Height bmse000974 2 27 0.51 ? Height bmse000974 2 28 0.72 ? Height bmse000974 2 29 0.74 ? Height bmse000974 2 30 0.46 ? Height bmse000974 2 31 1.35 ? Height bmse000974 2 32 1.35 ? Height bmse000974 2 33 1.09 ? Height bmse000974 2 34 1.02 ? Height bmse000974 2 35 1.18 ? Height bmse000974 2 36 1.15 ? Height bmse000974 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 4.0248 ? bmse000974 2 2 1 3.0895 ? bmse000974 2 3 1 3.0843 ? bmse000974 2 4 1 3.0812 ? bmse000974 2 5 1 3.0759 ? bmse000974 2 6 1 2.2648 ? bmse000974 2 7 1 2.1151 ? bmse000974 2 8 1 2.1065 ? bmse000974 2 9 1 2.0978 ? bmse000974 2 10 1 2.0862 ? bmse000974 2 11 1 2.0727 ? bmse000974 2 12 1 2.0716 ? bmse000974 2 13 1 2.0568 ? bmse000974 2 14 1 2.0554 ? bmse000974 2 15 1 2.0462 ? bmse000974 2 16 1 2.0416 ? bmse000974 2 17 1 2.0393 ? bmse000974 2 18 1 2.0279 ? bmse000974 2 19 1 2.0252 ? bmse000974 2 20 1 2.0229 ? bmse000974 2 21 1 2.0183 ? bmse000974 2 22 1 2.0159 ? bmse000974 2 23 1 2.0117 ? bmse000974 2 24 1 2.0025 ? bmse000974 2 25 1 1.9922 ? bmse000974 2 26 1 1.9909 ? bmse000974 2 27 1 1.9888 ? bmse000974 2 28 1 1.9860 ? bmse000974 2 29 1 1.9843 ? bmse000974 2 30 1 1.9775 ? bmse000974 2 31 1 1.6862 ? bmse000974 2 32 1 1.6850 ? bmse000974 2 33 1 1.6721 ? bmse000974 2 34 1 1.6672 ? bmse000974 2 35 1 1.6583 ? bmse000974 2 36 1 1.6571 ? bmse000974 2 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 bmse000974 _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 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 ? ? bmse000974 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 ? ? bmse000974 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 3 2 ? ? bmse000974 3 3 ? ? bmse000974 3 4 ? ? bmse000974 3 5 ? ? bmse000974 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 64.504 ? ? ? ? bmse000974 3 2 1 59.986 ? ? ? ? bmse000974 3 3 1 40.546 ? ? ? ? bmse000974 3 4 1 39.645 ? ? ? ? bmse000974 3 5 1 25.806 ? ? ? ? bmse000974 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 ? ? 64.504 ? ? ? 1 1 1 1 C9 ? bmse000974 3 2 1 ? ? 59.986 ? ? ? 1 1 1 1 C3 ? bmse000974 3 2 1 ? ? 59.986 ? ? ? 1 1 1 1 C4 ? bmse000974 3 3 1 ? ? 40.546 ? ? ? 1 1 1 1 C10 ? bmse000974 3 4 1 ? ? 39.645 ? ? ? 1 1 1 1 C7 ? bmse000974 3 4 1 ? ? 39.645 ? ? ? 1 1 1 1 C8 ? bmse000974 3 5 1 ? ? 25.806 ? ? ? 1 1 1 1 C5 ? bmse000974 3 5 1 ? ? 25.806 ? ? ? 1 1 1 1 C6 ? bmse000974 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000974 3 2 ? ? bmse000974 3 3 ? ? bmse000974 3 4 ? ? bmse000974 3 5 ? ? bmse000974 3 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 5.20 ? Height bmse000974 3 2 4.70 ? Height bmse000974 3 3 0.93 ? Height bmse000974 3 4 1.29 ? Height bmse000974 3 5 5.97 ? Height bmse000974 3 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 64.5044 ? bmse000974 3 2 1 59.9863 ? bmse000974 3 3 1 40.5456 ? bmse000974 3 4 1 39.6449 ? bmse000974 3 5 1 25.8057 ? bmse000974 3 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 bmse000974 _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 7 _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 ? ? bmse000974 4 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000974 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 ? ? bmse000974 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 4 2 ? ? bmse000974 4 3 ? ? bmse000974 4 4 ? ? bmse000974 4 5 ? ? bmse000974 4 6 ? ? bmse000974 4 7 ? ? bmse000974 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 4.023 ? ? ? 1JCH bmse000974 4 1 2 65.495 ? ? ? 1JCH bmse000974 4 2 1 3.082 ? ? ? 1JCH bmse000974 4 2 2 60.973 ? ? ? 1JCH bmse000974 4 3 1 2.263 ? ? ? 1JCH bmse000974 4 3 2 41.541 ? ? ? 1JCH bmse000974 4 4 1 2.093 ? ? ? 1JCH bmse000974 4 4 2 40.624 ? ? ? 1JCH bmse000974 4 5 1 1.672 ? ? ? 1JCH bmse000974 4 5 2 40.633 ? ? ? 1JCH bmse000974 4 6 1 2.062 ? ? ? 1JCH bmse000974 4 6 2 26.807 ? ? ? 1JCH bmse000974 4 7 1 1.992 ? ? ? 1JCH bmse000974 4 7 2 26.795 ? ? ? 1JCH bmse000974 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 ? ? 4.023 ? ? ? 1 1 1 1 H21 ? bmse000974 4 1 2 ? ? 65.495 ? ? ? 1 1 1 1 C9 ? bmse000974 4 2 1 ? ? 3.082 ? ? ? 1 1 1 1 H11 ? bmse000974 4 2 1 ? ? 3.082 ? ? ? 1 1 1 1 H12 ? bmse000974 4 2 2 ? ? 60.973 ? ? ? 1 1 1 1 C3 ? bmse000974 4 2 2 ? ? 60.973 ? ? ? 1 1 1 1 C4 ? bmse000974 4 3 1 ? ? 2.263 ? ? ? 1 1 1 1 H22 ? bmse000974 4 3 1 ? ? 2.263 ? ? ? 1 1 1 1 H23 ? bmse000974 4 3 1 ? ? 2.263 ? ? ? 1 1 1 1 H24 ? bmse000974 4 3 2 ? ? 41.541 ? ? ? 1 1 1 1 C10 ? bmse000974 4 4 1 ? ? 2.093 ? ? ? 1 1 1 1 H17 ? bmse000974 4 4 1 ? ? 2.093 ? ? ? 1 1 1 1 H18 ? bmse000974 4 4 1 ? ? 2.093 ? ? ? 1 1 1 1 H19 ? bmse000974 4 4 1 ? ? 2.093 ? ? ? 1 1 1 1 H20 ? bmse000974 4 4 2 ? ? 40.624 ? ? ? 1 1 1 1 C7 ? bmse000974 4 4 2 ? ? 40.624 ? ? ? 1 1 1 1 C8 ? bmse000974 4 5 1 ? ? 1.672 ? ? ? 1 1 1 1 H17 ? bmse000974 4 5 1 ? ? 1.672 ? ? ? 1 1 1 1 H18 ? bmse000974 4 5 1 ? ? 1.672 ? ? ? 1 1 1 1 H19 ? bmse000974 4 5 1 ? ? 1.672 ? ? ? 1 1 1 1 H20 ? bmse000974 4 5 2 ? ? 40.633 ? ? ? 1 1 1 1 C7 ? bmse000974 4 5 2 ? ? 40.633 ? ? ? 1 1 1 1 C8 ? bmse000974 4 6 1 ? ? 2.062 ? ? ? 1 1 1 1 H13 ? bmse000974 4 6 1 ? ? 2.062 ? ? ? 1 1 1 1 H14 ? bmse000974 4 6 1 ? ? 2.062 ? ? ? 1 1 1 1 H15 ? bmse000974 4 6 1 ? ? 2.062 ? ? ? 1 1 1 1 H16 ? bmse000974 4 6 2 ? ? 26.807 ? ? ? 1 1 1 1 C5 ? bmse000974 4 6 2 ? ? 26.807 ? ? ? 1 1 1 1 C6 ? bmse000974 4 7 1 ? ? 1.992 ? ? ? 1 1 1 1 H13 ? bmse000974 4 7 1 ? ? 1.992 ? ? ? 1 1 1 1 H14 ? bmse000974 4 7 1 ? ? 1.992 ? ? ? 1 1 1 1 H15 ? bmse000974 4 7 1 ? ? 1.992 ? ? ? 1 1 1 1 H16 ? bmse000974 4 7 2 ? ? 26.795 ? ? ? 1 1 1 1 C5 ? bmse000974 4 7 2 ? ? 26.795 ? ? ? 1 1 1 1 C6 ? bmse000974 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000974 4 2 ? ? bmse000974 4 3 ? ? bmse000974 4 4 ? ? bmse000974 4 5 ? ? bmse000974 4 6 ? ? bmse000974 4 7 ? ? bmse000974 4 8 ? ? bmse000974 4 9 ? ? bmse000974 4 10 ? ? bmse000974 4 11 ? ? bmse000974 4 12 ? ? bmse000974 4 13 ? ? bmse000974 4 14 ? ? bmse000974 4 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 5618.86 ? Height bmse000974 4 2 7243.23 ? Height bmse000974 4 3 12801.50 ? Height bmse000974 4 4 13705.28 ? Height bmse000974 4 5 15720.09 ? Height bmse000974 4 6 116854.79 ? Height bmse000974 4 7 117355.56 ? Height bmse000974 4 8 127038.33 ? Height bmse000974 4 9 138238.26 ? Height bmse000974 4 10 148316.74 ? Height bmse000974 4 11 223238.36 ? Height bmse000974 4 12 258283.77 ? Height bmse000974 4 13 293461.50 ? Height bmse000974 4 14 507283.85 ? Height bmse000974 4 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 2.3026 ? bmse000974 4 1 2 40.5212 ? bmse000974 4 2 1 2.0624 ? bmse000974 4 2 2 25.4448 ? bmse000974 4 3 1 3.0833 ? bmse000974 4 3 2 59.6878 ? bmse000974 4 4 1 1.9923 ? bmse000974 4 4 2 25.4923 ? bmse000974 4 5 1 2.0624 ? bmse000974 4 5 2 26.0630 ? bmse000974 4 6 1 1.6821 ? bmse000974 4 6 2 39.6176 ? bmse000974 4 7 1 2.0824 ? bmse000974 4 7 2 39.6176 ? bmse000974 4 8 1 2.1024 ? bmse000974 4 8 2 39.6176 ? bmse000974 4 9 1 1.6520 ? bmse000974 4 9 2 39.6176 ? bmse000974 4 10 1 4.0241 ? bmse000974 4 10 2 64.4914 ? bmse000974 4 11 1 1.9923 ? bmse000974 4 11 2 25.7777 ? bmse000974 4 12 1 2.0624 ? bmse000974 4 12 2 25.7777 ? bmse000974 4 13 1 3.0833 ? bmse000974 4 13 2 59.9732 ? bmse000974 4 14 1 2.2626 ? bmse000974 4 14 2 40.5212 ? bmse000974 4 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000974 _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 5 _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 ? ? bmse000974 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 ? ? bmse000974 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 5 2 ? ? bmse000974 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 64.508 ? ? ? ? bmse000974 5 2 1 59.992 ? ? ? ? bmse000974 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 ? ? 64.508 ? ? ? 1 1 1 1 C9 ? bmse000974 5 2 1 ? ? 59.992 ? ? ? 1 1 1 1 C3 ? bmse000974 5 2 1 ? ? 59.992 ? ? ? 1 1 1 1 C4 ? bmse000974 5 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000974 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _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 ? ? bmse000974 6 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 ? ? bmse000974 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 6 2 ? ? bmse000974 6 3 ? ? bmse000974 6 4 ? ? bmse000974 6 5 ? ? bmse000974 6 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 64.507 ? positive ? ? bmse000974 6 2 1 59.991 ? positive ? ? bmse000974 6 3 1 40.551 ? positive ? ? bmse000974 6 4 1 39.647 ? negative ? ? bmse000974 6 5 1 25.810 ? negative ? ? bmse000974 6 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 ? ? 64.507 ? ? ? 1 1 1 1 C9 ? bmse000974 6 2 1 ? ? 59.991 ? ? ? 1 1 1 1 C3 ? bmse000974 6 2 1 ? ? 59.991 ? ? ? 1 1 1 1 C4 ? bmse000974 6 3 1 ? ? 40.551 ? ? ? 1 1 1 1 C10 ? bmse000974 6 4 1 ? ? 39.647 ? ? ? 1 1 1 1 C7 ? bmse000974 6 4 1 ? ? 39.647 ? ? ? 1 1 1 1 C8 ? bmse000974 6 5 1 ? ? 25.810 ? ? ? 1 1 1 1 C5 ? bmse000974 6 5 1 ? ? 25.810 ? ? ? 1 1 1 1 C6 ? bmse000974 6 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000974 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _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" ? 5154.63917525773 ? ? bmse000974 7 2 H 1 "Full H" ? 5154.63917525774 ? ? bmse000974 7 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 ? ? bmse000974 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000974 7 2 ? ? bmse000974 7 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 4.022 ? ? ? ? bmse000974 7 1 2 2.084 ? ? ? ? bmse000974 7 2 1 2.090 ? ? ? ? bmse000974 7 2 2 4.016 ? ? ? ? bmse000974 7 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 ? ? 4.022 ? ? ? 1 1 1 1 H21 ? bmse000974 7 1 2 ? ? 2.084 ? ? ? 1 1 1 1 H17 ? bmse000974 7 1 2 ? ? 2.084 ? ? ? 1 1 1 1 H18 ? bmse000974 7 1 2 ? ? 2.084 ? ? ? 1 1 1 1 H19 ? bmse000974 7 1 2 ? ? 2.084 ? ? ? 1 1 1 1 H20 ? bmse000974 7 2 1 ? ? 2.090 ? ? ? 1 1 1 1 ? ? bmse000974 7 2 2 ? ? 4.016 ? ? ? 1 1 1 1 H21 ? bmse000974 7 stop_ save_