data_bmse000716 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000716 _Entry.Title 8_anilino_1_naphthalenesulfonic_acid _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 8_anilino_1_naphthalenesulfonic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000716 2 Mark Anderson E. ? bmse000716 3 John Markley L. ? bmse000716 4 Ravi Rapolu ? ? bmse000716 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000716 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000716 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 16 bmse000716 "1H chemical shifts" 11 bmse000716 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-26 2010-03-26 original BMRB "Original spectra from MMC" bmse000716 2 2010-08-06 2010-07-28 update Author "1H_13C_HSQC data updated" bmse000716 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000716 4 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000716 5 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000716 6 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000716 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000716 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000716 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000716 10 2012-04-06 2012-04-06 update BMRB "Updating or adding transitions and assignments - again" bmse000716 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677848 to database loop" bmse000716 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000716 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000716 _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. ? bmse000716 1 2 T. Barrett T. ? ? bmse000716 1 3 D. Benson D. A. ? bmse000716 1 4 S. Bryant S. H. ? bmse000716 1 5 K. Canese K. ? ? bmse000716 1 6 V. Chetvenin V. ? ? bmse000716 1 7 D. Church D. M. ? bmse000716 1 8 M. DiCuccio M. ? ? bmse000716 1 9 R. Edgar R. ? ? bmse000716 1 10 S. Federhen S. ? ? bmse000716 1 11 L. Geer L. Y. ? bmse000716 1 12 W. Helmberg W. ? ? bmse000716 1 13 Y. Kapustin Y. ? ? bmse000716 1 14 D. Kenton D. L. ? bmse000716 1 15 O. Khovayko O. ? ? bmse000716 1 16 D. Lipman D. J. ? bmse000716 1 17 T. Madden T. L. ? bmse000716 1 18 D. Maglott D. R. ? bmse000716 1 19 J. Ostell J. ? ? bmse000716 1 20 K. Pruitt K. D. ? bmse000716 1 21 G. Schuler G. D. ? bmse000716 1 22 L. Schriml L. M. ? bmse000716 1 23 E. Sequeira E. ? ? bmse000716 1 24 S. Sherry S. T. ? bmse000716 1 25 K. Sirotkin K. ? ? bmse000716 1 26 A. Souvorov A. ? ? bmse000716 1 27 G. Starchenko G. ? ? bmse000716 1 28 T. Suzek T. O. ? bmse000716 1 29 R. Tatusov R. ? ? bmse000716 1 30 T. Tatusova T. A. ? bmse000716 1 31 L. Bagner L. ? ? bmse000716 1 32 E. Yaschenko E. ? ? bmse000716 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000716 _Assembly.ID 1 _Assembly.Name '8-anilino-1-naphthalenesulfonic acid' _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 "8-anilino-1-naphthalenesulfonic acid" 1 $8-anilino-1-naphthalenesulfonic-acid yes native no no ? ? ? bmse000716 1 stop_ save_ save_8-anilino-1-naphthalenesulfonic-acid _Entity.Sf_category entity _Entity.Sf_framecode 8-anilino-1-naphthalenesulfonic-acid _Entity.Entry_ID bmse000716 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '8-anilino-1-naphthalenesulfonic acid' _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 bmse000716 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 bmse000716 _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 $8-anilino-1-naphthalenesulfonic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000716 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 bmse000716 _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 $8-anilino-1-naphthalenesulfonic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000716 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000716 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '8-anilino-1-naphthalenesulfonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000716 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H13 N O3 S' _Chem_comp.Formula_weight 299.34432 _Chem_comp.Formula_mono_iso_wt_nat 299.0616139788 _Chem_comp.Formula_mono_iso_wt_13C 315.1152913836 _Chem_comp.Formula_mono_iso_wt_15N 300.058648872 _Chem_comp.Formula_mono_iso_wt_13C_15N 316.1123262768 _Chem_comp.Image_file_name standards/8_anilino_1_naphthalenesulfonic_acid/lit/1369.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/8_anilino_1_naphthalenesulfonic_acid/lit/1369.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 "8-Anilino-1-naphthalenesulfonic acid" synonym bmse000716 1 "N-Phenyl peri acid" synonym bmse000716 1 1-Anilino-8-naphthalenesulfonate synonym bmse000716 1 "8-Anilino-1-naphthalene sulfonic acid" synonym bmse000716 1 ANSA synonym bmse000716 1 ANS synonym bmse000716 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-anilinonaphthalene-1-sulfonic acid" PUBCHEM_IUPAC_NAME bmse000716 1 "8-anilinonaphthalene-1-sulfonic acid" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000716 1 "8-anilinonaphthalene-1-sulfonic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000716 1 "8-anilino-1-naphthalenesulfonic acid" PUBCHEM_IUPAC_CAS_NAME bmse000716 1 "8-phenylazanylnaphthalene-1-sulfonic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000716 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O bmse000716 1 isomeric C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O bmse000716 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 S1 S ? ? ? ? 3.1200 -0.9828 bmse000716 1 O2 O ? ? ? ? 2.6200 -1.8488 bmse000716 1 O3 O ? ? ? ? 2.2539 -0.4827 bmse000716 1 O4 O ? ? ? ? 3.9860 -1.4827 bmse000716 1 N5 N ? ? ? ? 5.8700 -1.0231 bmse000716 1 C6 C ? ? ? ? 4.4860 0.3833 bmse000716 1 C7 C ? ? ? ? 4.4860 1.3833 bmse000716 1 C8 C ? ? ? ? 5.3799 -0.1513 bmse000716 1 C9 C ? ? ? ? 3.6200 -0.1167 bmse000716 1 C10 C ? ? ? ? 5.3799 1.9180 bmse000716 1 C11 C ? ? ? ? 3.6200 1.8833 bmse000716 1 C12 C ? ? ? ? 6.2860 0.3625 bmse000716 1 C13 C ? ? ? ? 2.7539 0.3833 bmse000716 1 C14 C ? ? ? ? 6.2860 1.4041 bmse000716 1 C15 C ? ? ? ? 2.7539 1.3833 bmse000716 1 C16 C ? ? ? ? 6.8698 -1.0347 bmse000716 1 C17 C ? ? ? ? 7.3598 -1.9064 bmse000716 1 C18 C ? ? ? ? 7.3798 -0.1745 bmse000716 1 C19 C ? ? ? ? 8.3597 -1.9180 bmse000716 1 C20 C ? ? ? ? 8.3797 -0.1860 bmse000716 1 C21 C ? ? ? ? 8.8697 -1.0578 bmse000716 1 H22 H ? ? ? ? 5.3727 2.5379 bmse000716 1 H23 H ? ? ? ? 3.6200 2.5033 bmse000716 1 H24 H ? ? ? ? 6.8217 0.0504 bmse000716 1 H25 H ? ? ? ? 2.2170 0.0733 bmse000716 1 H26 H ? ? ? ? 5.5537 -1.5564 bmse000716 1 H27 H ? ? ? ? 6.8217 1.7162 bmse000716 1 H28 H ? ? ? ? 2.2170 1.6933 bmse000716 1 H29 H ? ? ? ? 7.0436 -2.4397 bmse000716 1 H30 H ? ? ? ? 7.0760 0.3660 bmse000716 1 H31 H ? ? ? ? 8.6635 -2.4585 bmse000716 1 H32 H ? ? ? ? 8.6959 0.3473 bmse000716 1 H33 H ? ? ? ? 2.0000 -1.8488 bmse000716 1 H34 H ? ? ? ? 9.4896 -1.0650 bmse000716 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S1 S1 ? bmse000716 1 O2 O2 ? bmse000716 1 O3 O3 ? bmse000716 1 O4 O4 ? bmse000716 1 N5 N5 ? bmse000716 1 C6 C6 ? bmse000716 1 C7 C7 ? bmse000716 1 C8 C8 ? bmse000716 1 C9 C9 ? bmse000716 1 C10 C10 ? bmse000716 1 C11 C11 ? bmse000716 1 C12 C12 ? bmse000716 1 C13 C13 ? bmse000716 1 C14 C14 ? bmse000716 1 C15 C15 ? bmse000716 1 C16 C16 ? bmse000716 1 C17 C17 ? bmse000716 1 C18 C18 ? bmse000716 1 C19 C19 ? bmse000716 1 C20 C20 ? bmse000716 1 C21 C21 ? bmse000716 1 H22 H22 ? bmse000716 1 H23 H23 ? bmse000716 1 H24 H24 ? bmse000716 1 H25 H25 ? bmse000716 1 H26 H26 ? bmse000716 1 H27 H27 ? bmse000716 1 H28 H28 ? bmse000716 1 H29 H29 ? bmse000716 1 H30 H30 ? bmse000716 1 H31 H31 ? bmse000716 1 H32 H32 ? bmse000716 1 H33 H33 ? bmse000716 1 H34 H34 ? bmse000716 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 S1 O2 ? bmse000716 1 2 covalent DOUB S1 O3 ? bmse000716 1 3 covalent DOUB S1 O4 ? bmse000716 1 4 covalent SING S1 C9 ? bmse000716 1 5 covalent SING O2 H33 ? bmse000716 1 6 covalent SING N5 C8 ? bmse000716 1 7 covalent SING N5 C16 ? bmse000716 1 8 covalent SING N5 H26 ? bmse000716 1 9 covalent DOUB C6 C7 ? bmse000716 1 10 covalent SING C6 C8 ? bmse000716 1 11 covalent SING C6 C9 ? bmse000716 1 12 covalent SING C7 C10 ? bmse000716 1 13 covalent SING C7 C11 ? bmse000716 1 14 covalent DOUB C8 C12 ? bmse000716 1 15 covalent DOUB C9 C13 ? bmse000716 1 16 covalent DOUB C10 C14 ? bmse000716 1 17 covalent SING C10 H22 ? bmse000716 1 18 covalent DOUB C11 C15 ? bmse000716 1 19 covalent SING C11 H23 ? bmse000716 1 20 covalent SING C12 C14 ? bmse000716 1 21 covalent SING C12 H24 ? bmse000716 1 22 covalent SING C13 C15 ? bmse000716 1 23 covalent SING C13 H25 ? bmse000716 1 24 covalent SING C14 H27 ? bmse000716 1 25 covalent SING C15 H28 ? bmse000716 1 26 covalent DOUB C16 C17 ? bmse000716 1 27 covalent SING C16 C18 ? bmse000716 1 28 covalent SING C17 C19 ? bmse000716 1 29 covalent SING C17 H29 ? bmse000716 1 30 covalent DOUB C18 C20 ? bmse000716 1 31 covalent SING C18 H30 ? bmse000716 1 32 covalent DOUB C19 C21 ? bmse000716 1 33 covalent SING C19 H31 ? bmse000716 1 34 covalent SING C20 C21 ? bmse000716 1 35 covalent SING C20 H32 ? bmse000716 1 36 covalent SING C21 H34 ? bmse000716 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 111677848 sid ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no PubChem 1369 cid ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no PubChem 24890494 sid ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no PubChem 26697363 sid ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no PubChem 13501 sid ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no "CAS Registry" 82-76-8 "registry number" ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no Sigma-Aldrich A1028_SIAL ? ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no ChEBI CHEBI:39708 ? ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no KEGG C11326 "compound ID" ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 yes MMCD cq_07969 ? ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 yes MDL MFCD00003998 ? ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 1 no PDB 2AN "Chemical Component" ? "8-anilino-1-naphthalenesulfonic acid" ? "matching entry" ? bmse000716 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 bmse000716 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000716 _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 "8-anilino-1-naphthalenesulfonic acid" "natural abundance" 1 $8-anilino-1-naphthalenesulfonic-acid ? Solute 100 ? ? mM ? sigma "8-anilino-1-naphthalenesulfonic acid" n/a bmse000716 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000716 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000716 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000716 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000716 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 bmse000716 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000716 1 temperature 298 ? K bmse000716 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000716 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000716 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000716 1 Processing bmse000716 1 "Data analysis" bmse000716 1 "Peak picking" bmse000716 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000716 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000716 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000716 2 Processing bmse000716 2 "Data analysis" bmse000716 2 "Peak picking" bmse000716 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000716 _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 bmse000716 _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 ? ? bmse000716 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000716 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/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/1H/ "Time-domain (raw spectral data)" ? bmse000716 1 1 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/1H.png "Spectral image" ? bmse000716 1 2 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000716 1 2 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000716 1 3 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/13C/ "Time-domain (raw spectral data)" ? bmse000716 1 3 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/13C.png "Spectral image" ? bmse000716 1 4 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000716 1 4 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/DEPT_90.png "Spectral image" ? bmse000716 1 5 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000716 1 5 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/DEPT_135.png "Spectral image" ? bmse000716 1 6 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000716 1 6 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000716 1 7 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000716 1 7 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000716 1 8 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000716 1 8 standards/8_anilino_1_naphthalenesulfonic_acid/nmr/bmse000716/spectra_png/HH_COSY.png "Spectral image" ? bmse000716 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 bmse000716 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000716 1 C 13 DSS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000716 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 bmse000716 _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 bmse000716 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000716 1 3 "1D 13C" 1 $sample_1 bmse000716 1 4 "1D DEPT90" 1 $sample_1 bmse000716 1 5 "1D DEPT135" 1 $sample_1 bmse000716 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000716 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000716 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000716 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 ? ? bmse000716 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 C6 C 13 147.631 ? ? 4 ? ? ? C6 ? bmse000716 1 2 1 1 1 C7 C 13 140.521 ? ? 4 ? ? ? C7 ? bmse000716 1 3 1 1 1 C8 C 13 140.061 ? ? 4 ? ? ? C8 ? bmse000716 1 4 1 1 1 C9 C 13 139.480 ? ? 4 ? ? ? C9 ? bmse000716 1 5 1 1 1 C10 C 13 136.633 ? ? 4 ? ? ? C10 ? bmse000716 1 6 1 1 1 C11 C 13 132.110 ? ? 4 ? ? ? C11 ? bmse000716 1 7 1 1 1 C12 C 13 130.921 ? ? 4 ? ? ? C12 ? bmse000716 1 8 1 1 1 C13 C 13 129.155 ? ? 4 ? ? ? C13 ? bmse000716 1 9 1 1 1 C14 C 13 126.775 ? ? 4 ? ? ? C14 ? bmse000716 1 10 1 1 1 C15 C 13 125.926 ? ? 4 ? ? ? C15 ? bmse000716 1 11 1 1 1 C16 C 13 125.226 ? ? 4 ? ? ? C16 ? bmse000716 1 12 1 1 1 C17 C 13 122.521 ? ? 4 ? ? ? C17 ? bmse000716 1 13 1 1 1 C18 C 13 122.227 ? ? 4 ? ? ? C18 ? bmse000716 1 14 1 1 1 C19 C 13 119.007 ? ? 4 ? ? ? C19 ? bmse000716 1 15 1 1 1 C20 C 13 136.633 ? ? 4 ? ? ? C20 ? bmse000716 1 16 1 1 1 C21 C 13 132.110 ? ? 4 ? ? ? C21 ? bmse000716 1 17 1 1 1 H22 H 1 8.272 ? ? 4 ? ? ? H22 ? bmse000716 1 18 1 1 1 H23 H 1 8.272 ? ? 5 ? ? ? H23 ? bmse000716 1 19 1 1 1 H24 H 1 8.272 ? ? 6 ? ? ? H24 ? bmse000716 1 20 1 1 1 H25 H 1 8.272 ? ? 7 ? ? ? H25 ? bmse000716 1 21 1 1 1 H27 H 1 8.272 ? ? 9 ? ? ? H27 ? bmse000716 1 22 1 1 1 H28 H 1 8.272 ? ? 10 ? ? ? H28 ? bmse000716 1 23 1 1 1 H29 H 1 8.272 ? ? 11 ? ? ? H29 ? bmse000716 1 24 1 1 1 H30 H 1 8.272 ? ? 12 ? ? ? H30 ? bmse000716 1 25 1 1 1 H31 H 1 8.272 ? ? 13 ? ? ? H31 ? bmse000716 1 26 1 1 1 H32 H 1 8.272 ? ? 14 ? ? ? H32 ? bmse000716 1 27 1 1 1 H34 H 1 8.272 ? ? 16 ? ? ? H34 ? bmse000716 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000716 1 1 2 bmse000716 1 1 3 bmse000716 1 1 4 bmse000716 1 1 11 bmse000716 1 2 5 bmse000716 1 2 6 bmse000716 1 2 7 bmse000716 1 2 8 bmse000716 1 2 9 bmse000716 1 2 10 bmse000716 1 2 12 bmse000716 1 2 13 bmse000716 1 2 14 bmse000716 1 2 15 bmse000716 1 2 16 bmse000716 1 3 17 bmse000716 1 4 18 bmse000716 1 5 19 bmse000716 1 6 20 bmse000716 1 7 21 bmse000716 1 8 22 bmse000716 1 9 23 bmse000716 1 10 24 bmse000716 1 11 25 bmse000716 1 12 26 bmse000716 1 13 27 bmse000716 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 bmse000716 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000716 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 ? ? bmse000716 1 2 $software_2 ? ? bmse000716 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000716 1 2 ? ? bmse000716 1 3 ? ? bmse000716 1 4 ? ? bmse000716 1 5 ? ? bmse000716 1 6 ? ? bmse000716 1 7 ? ? bmse000716 1 8 ? ? bmse000716 1 9 ? ? bmse000716 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 bmse000716 1 2 1 0.5 integration bmse000716 1 3 1 0.5 integration bmse000716 1 4 1 0.5 integration bmse000716 1 5 1 0.5 integration bmse000716 1 6 2 0.5 integration bmse000716 1 7 1 0.5 integration bmse000716 1 8 2 0.5 integration bmse000716 1 9 1 0.5 integration bmse000716 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.272 ? ? ? dd bmse000716 1 2 1 7.693 ? ? ? d bmse000716 1 3 1 7.395 ? ? ? d bmse000716 1 4 1 7.306 ? ? ? t bmse000716 1 5 1 7.244 ? ? ? d bmse000716 1 6 1 7.200 ? ? ? t bmse000716 1 7 1 7.125 ? ? ? t bmse000716 1 8 1 7.034 ? ? ? d bmse000716 1 9 1 6.836 ? ? ? t bmse000716 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H22 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H23 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H24 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H25 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H27 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H28 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H29 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H30 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H31 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H32 ? bmse000716 1 1 1 ? ? 8.272 ? ? ? 1 1 1 1 H34 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H22 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H23 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H24 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H25 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H27 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H28 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H29 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H30 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H31 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H32 ? bmse000716 1 2 1 ? ? 7.693 ? ? ? 1 1 1 1 H34 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H22 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H23 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H24 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H25 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H27 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H28 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H29 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H30 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H31 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H32 ? bmse000716 1 3 1 ? ? 7.395 ? ? ? 1 1 1 1 H34 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H22 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H23 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H24 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H25 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H27 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H28 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H29 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H30 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H31 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H32 ? bmse000716 1 4 1 ? ? 7.306 ? ? ? 1 1 1 1 H34 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H22 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H23 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H24 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H25 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H27 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H28 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H29 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H30 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H31 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H32 ? bmse000716 1 5 1 ? ? 7.244 ? ? ? 1 1 1 1 H34 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H22 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H23 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H24 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H25 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H27 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H28 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H29 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H30 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H31 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H32 ? bmse000716 1 6 1 ? ? 7.200 ? ? ? 1 1 1 1 H34 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H22 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H23 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H24 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H25 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H27 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H28 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H29 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H30 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H31 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H32 ? bmse000716 1 7 1 ? ? 7.125 ? ? ? 1 1 1 1 H34 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H22 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H23 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H24 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H25 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H27 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H28 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H29 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H30 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H31 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H32 ? bmse000716 1 8 1 ? ? 7.034 ? ? ? 1 1 1 1 H34 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H22 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H23 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H24 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H25 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H27 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H28 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H29 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H30 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H31 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H32 ? bmse000716 1 9 1 ? ? 6.836 ? ? ? 1 1 1 1 H34 ? bmse000716 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 ? ? bmse000716 1 2 ? ? bmse000716 1 3 ? ? bmse000716 1 4 ? ? bmse000716 1 5 ? ? bmse000716 1 6 ? ? bmse000716 1 7 ? ? bmse000716 1 8 ? ? bmse000716 1 9 ? ? bmse000716 1 10 ? ? bmse000716 1 11 ? ? bmse000716 1 12 ? ? bmse000716 1 13 ? ? bmse000716 1 14 ? ? bmse000716 1 15 ? ? bmse000716 1 16 ? ? bmse000716 1 17 ? ? bmse000716 1 18 ? ? bmse000716 1 19 ? ? bmse000716 1 20 ? ? bmse000716 1 21 ? ? bmse000716 1 22 ? ? bmse000716 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 45659580 ? Height bmse000716 1 2 47944252 ? Height bmse000716 1 3 52925732 ? Height bmse000716 1 4 57421192 ? Height bmse000716 1 5 56121032 ? Height bmse000716 1 6 62752384 ? Height bmse000716 1 7 37277960 ? Height bmse000716 1 8 66886560 ? Height bmse000716 1 9 36031444 ? Height bmse000716 1 10 49383344 ? Height bmse000716 1 11 63880128 ? Height bmse000716 1 12 53690204 ? Height bmse000716 1 13 107279696 ? Height bmse000716 1 14 70238336 ? Height bmse000716 1 15 41503632 ? Height bmse000716 1 16 67436232 ? Height bmse000716 1 17 29914236 ? Height bmse000716 1 18 112930696 ? Height bmse000716 1 19 94150352 ? Height bmse000716 1 20 30366432 ? Height bmse000716 1 21 56932276 ? Height bmse000716 1 22 26584612 ? Height bmse000716 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.279 ? bmse000716 1 2 1 8.264 ? bmse000716 1 3 1 7.701 ? bmse000716 1 4 1 7.684 ? bmse000716 1 5 1 7.402 ? bmse000716 1 6 1 7.387 ? bmse000716 1 7 1 7.321 ? bmse000716 1 8 1 7.306 ? bmse000716 1 9 1 7.290 ? bmse000716 1 10 1 7.252 ? bmse000716 1 11 1 7.236 ? bmse000716 1 12 1 7.216 ? bmse000716 1 13 1 7.200 ? bmse000716 1 14 1 7.184 ? bmse000716 1 15 1 7.141 ? bmse000716 1 16 1 7.125 ? bmse000716 1 17 1 7.109 ? bmse000716 1 18 1 7.041 ? bmse000716 1 19 1 7.025 ? bmse000716 1 20 1 6.850 ? bmse000716 1 21 1 6.836 ? bmse000716 1 22 1 6.821 ? bmse000716 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 bmse000716 _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 ? ? bmse000716 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 ? ? bmse000716 2 2 $software_2 ? ? bmse000716 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000716 2 2 ? ? bmse000716 2 3 ? ? bmse000716 2 4 ? ? bmse000716 2 5 ? ? bmse000716 2 6 ? ? bmse000716 2 7 ? ? bmse000716 2 8 ? ? bmse000716 2 9 ? ? bmse000716 2 10 ? ? bmse000716 2 11 ? ? bmse000716 2 12 ? ? bmse000716 2 13 ? ? bmse000716 2 14 ? ? bmse000716 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 1 147.631 ? ? ? ? bmse000716 2 2 1 140.521 ? ? ? ? bmse000716 2 3 1 140.061 ? ? ? ? bmse000716 2 4 1 139.480 ? ? ? ? bmse000716 2 5 1 136.633 ? ? ? ? bmse000716 2 6 1 132.110 ? ? ? ? bmse000716 2 7 1 130.921 ? ? ? ? bmse000716 2 8 1 129.155 ? ? ? ? bmse000716 2 9 1 126.775 ? ? ? ? bmse000716 2 10 1 125.926 ? ? ? ? bmse000716 2 11 1 125.226 ? ? ? ? bmse000716 2 12 1 122.521 ? ? ? ? bmse000716 2 13 1 122.227 ? ? ? ? bmse000716 2 14 1 119.007 ? ? ? ? bmse000716 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 ? ? 147.631 ? ? ? 1 1 1 1 C16 ? bmse000716 2 1 1 ? ? 147.631 ? ? ? 1 1 1 1 C6 ? bmse000716 2 1 1 ? ? 147.631 ? ? ? 1 1 1 1 C7 ? bmse000716 2 1 1 ? ? 147.631 ? ? ? 1 1 1 1 C8 ? bmse000716 2 1 1 ? ? 147.631 ? ? ? 1 1 1 1 C9 ? bmse000716 2 2 1 ? ? 140.521 ? ? ? 1 1 1 1 C16 ? bmse000716 2 2 1 ? ? 140.521 ? ? ? 1 1 1 1 C6 ? bmse000716 2 2 1 ? ? 140.521 ? ? ? 1 1 1 1 C7 ? bmse000716 2 2 1 ? ? 140.521 ? ? ? 1 1 1 1 C8 ? bmse000716 2 2 1 ? ? 140.521 ? ? ? 1 1 1 1 C9 ? bmse000716 2 3 1 ? ? 140.061 ? ? ? 1 1 1 1 C16 ? bmse000716 2 3 1 ? ? 140.061 ? ? ? 1 1 1 1 C6 ? bmse000716 2 3 1 ? ? 140.061 ? ? ? 1 1 1 1 C7 ? bmse000716 2 3 1 ? ? 140.061 ? ? ? 1 1 1 1 C8 ? bmse000716 2 3 1 ? ? 140.061 ? ? ? 1 1 1 1 C9 ? bmse000716 2 4 1 ? ? 139.480 ? ? ? 1 1 1 1 C16 ? bmse000716 2 4 1 ? ? 139.480 ? ? ? 1 1 1 1 C6 ? bmse000716 2 4 1 ? ? 139.480 ? ? ? 1 1 1 1 C7 ? bmse000716 2 4 1 ? ? 139.480 ? ? ? 1 1 1 1 C8 ? bmse000716 2 4 1 ? ? 139.480 ? ? ? 1 1 1 1 C9 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C10 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C11 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C12 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C13 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C14 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C15 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C17 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C18 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C19 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C20 ? bmse000716 2 5 1 ? ? 136.633 ? ? ? 1 1 1 1 C21 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C10 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C11 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C12 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C13 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C14 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C15 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C17 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C18 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C19 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C20 ? bmse000716 2 6 1 ? ? 132.110 ? ? ? 1 1 1 1 C21 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C10 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C11 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C12 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C13 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C14 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C15 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C17 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C18 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C19 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C20 ? bmse000716 2 7 1 ? ? 130.921 ? ? ? 1 1 1 1 C21 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C10 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C11 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C12 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C13 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C14 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C15 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C17 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C18 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C19 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C20 ? bmse000716 2 8 1 ? ? 129.155 ? ? ? 1 1 1 1 C21 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C10 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C11 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C12 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C13 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C14 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C15 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C17 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C18 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C19 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C20 ? bmse000716 2 9 1 ? ? 126.775 ? ? ? 1 1 1 1 C21 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C10 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C11 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C12 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C13 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C14 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C15 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C17 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C18 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C19 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C20 ? bmse000716 2 10 1 ? ? 125.926 ? ? ? 1 1 1 1 C21 ? bmse000716 2 11 1 ? ? 125.226 ? ? ? 1 1 1 1 C16 ? bmse000716 2 11 1 ? ? 125.226 ? ? ? 1 1 1 1 C6 ? bmse000716 2 11 1 ? ? 125.226 ? ? ? 1 1 1 1 C7 ? bmse000716 2 11 1 ? ? 125.226 ? ? ? 1 1 1 1 C8 ? bmse000716 2 11 1 ? ? 125.226 ? ? ? 1 1 1 1 C9 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C10 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C11 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C12 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C13 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C14 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C15 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C17 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C18 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C19 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C20 ? bmse000716 2 12 1 ? ? 122.521 ? ? ? 1 1 1 1 C21 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C10 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C11 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C12 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C13 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C14 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C15 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C17 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C18 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C19 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C20 ? bmse000716 2 13 1 ? ? 122.227 ? ? ? 1 1 1 1 C21 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C10 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C11 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C12 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C13 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C14 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C15 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C17 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C18 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C19 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C20 ? bmse000716 2 14 1 ? ? 119.007 ? ? ? 1 1 1 1 C21 ? bmse000716 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 ? ? bmse000716 2 2 ? ? bmse000716 2 3 ? ? bmse000716 2 4 ? ? bmse000716 2 5 ? ? bmse000716 2 6 ? ? bmse000716 2 7 ? ? bmse000716 2 8 ? ? bmse000716 2 9 ? ? bmse000716 2 10 ? ? bmse000716 2 11 ? ? bmse000716 2 12 ? ? bmse000716 2 13 ? ? bmse000716 2 14 ? ? bmse000716 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 106909416 ? Height bmse000716 2 2 93469056 ? Height bmse000716 2 3 88090664 ? Height bmse000716 2 4 99525352 ? Height bmse000716 2 5 124073088 ? Height bmse000716 2 6 324570848 ? Height bmse000716 2 7 128461952 ? Height bmse000716 2 8 121509616 ? Height bmse000716 2 9 125604352 ? Height bmse000716 2 10 107843760 ? Height bmse000716 2 11 79831336 ? Height bmse000716 2 12 129531800 ? Height bmse000716 2 13 122777576 ? Height bmse000716 2 14 314894368 ? Height bmse000716 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 1 147.652 ? bmse000716 2 2 1 140.540 ? bmse000716 2 3 1 140.075 ? bmse000716 2 4 1 139.503 ? bmse000716 2 5 1 136.655 ? bmse000716 2 6 1 132.127 ? bmse000716 2 7 1 130.942 ? bmse000716 2 8 1 129.170 ? bmse000716 2 9 1 126.798 ? bmse000716 2 10 1 125.946 ? bmse000716 2 11 1 125.246 ? bmse000716 2 12 1 122.536 ? bmse000716 2 13 1 122.247 ? bmse000716 2 14 1 119.028 ? bmse000716 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 bmse000716 _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 ? ? bmse000716 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 ? ? bmse000716 3 2 $software_2 ? ? bmse000716 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000716 3 2 ? ? bmse000716 3 3 ? ? bmse000716 3 4 ? ? bmse000716 3 5 ? ? bmse000716 3 6 ? ? bmse000716 3 7 ? ? bmse000716 3 8 ? ? bmse000716 3 9 ? ? bmse000716 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 1 136.638 ? ? ? ? bmse000716 3 2 1 132.115 ? ? ? ? bmse000716 3 3 1 130.924 ? ? ? ? bmse000716 3 4 1 129.159 ? ? ? ? bmse000716 3 5 1 126.779 ? ? ? ? bmse000716 3 6 1 125.930 ? ? ? ? bmse000716 3 7 1 122.525 ? ? ? ? bmse000716 3 8 1 122.232 ? ? ? ? bmse000716 3 9 1 119.008 ? ? ? ? bmse000716 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 ? ? 136.638 ? ? ? 1 1 1 1 C10 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C11 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C12 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C13 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C14 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C15 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C17 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C18 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C19 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C20 ? bmse000716 3 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C21 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C10 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C11 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C12 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C13 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C14 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C15 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C17 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C18 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C19 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C20 ? bmse000716 3 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C21 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C10 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C11 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C12 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C13 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C14 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C15 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C17 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C18 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C19 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C20 ? bmse000716 3 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C21 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C10 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C11 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C12 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C13 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C14 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C15 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C17 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C18 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C19 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C20 ? bmse000716 3 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C21 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C10 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C11 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C12 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C13 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C14 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C15 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C17 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C18 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C19 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C20 ? bmse000716 3 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C21 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C10 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C11 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C12 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C13 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C14 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C15 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C17 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C18 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C19 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C20 ? bmse000716 3 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C21 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C10 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C11 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C12 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C13 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C14 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C15 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C17 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C18 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C19 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C20 ? bmse000716 3 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C21 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C10 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C11 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C12 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C13 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C14 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C15 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C17 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C18 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C19 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C20 ? bmse000716 3 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C21 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C10 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C11 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C12 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C13 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C14 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C15 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C17 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C18 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C19 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C20 ? bmse000716 3 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C21 ? bmse000716 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 bmse000716 _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 ? ? bmse000716 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 ? ? bmse000716 4 2 $software_2 ? ? bmse000716 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000716 4 2 ? ? bmse000716 4 3 ? ? bmse000716 4 4 ? ? bmse000716 4 5 ? ? bmse000716 4 6 ? ? bmse000716 4 7 ? ? bmse000716 4 8 ? ? bmse000716 4 9 ? ? bmse000716 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 1 136.638 ? positive ? ? bmse000716 4 2 1 132.115 ? positive ? ? bmse000716 4 3 1 130.924 ? positive ? ? bmse000716 4 4 1 129.159 ? positive ? ? bmse000716 4 5 1 126.779 ? positive ? ? bmse000716 4 6 1 125.930 ? positive ? ? bmse000716 4 7 1 122.525 ? positive ? ? bmse000716 4 8 1 122.232 ? positive ? ? bmse000716 4 9 1 119.008 ? positive ? ? bmse000716 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 ? ? 136.638 ? ? ? 1 1 1 1 C10 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C11 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C12 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C13 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C14 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C15 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C17 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C18 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C19 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C20 ? bmse000716 4 1 1 ? ? 136.638 ? ? ? 1 1 1 1 C21 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C10 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C11 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C12 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C13 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C14 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C15 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C17 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C18 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C19 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C20 ? bmse000716 4 2 1 ? ? 132.115 ? ? ? 1 1 1 1 C21 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C10 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C11 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C12 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C13 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C14 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C15 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C17 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C18 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C19 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C20 ? bmse000716 4 3 1 ? ? 130.924 ? ? ? 1 1 1 1 C21 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C10 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C11 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C12 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C13 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C14 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C15 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C17 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C18 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C19 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C20 ? bmse000716 4 4 1 ? ? 129.159 ? ? ? 1 1 1 1 C21 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C10 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C11 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C12 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C13 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C14 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C15 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C17 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C18 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C19 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C20 ? bmse000716 4 5 1 ? ? 126.779 ? ? ? 1 1 1 1 C21 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C10 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C11 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C12 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C13 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C14 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C15 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C17 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C18 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C19 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C20 ? bmse000716 4 6 1 ? ? 125.930 ? ? ? 1 1 1 1 C21 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C10 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C11 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C12 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C13 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C14 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C15 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C17 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C18 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C19 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C20 ? bmse000716 4 7 1 ? ? 122.525 ? ? ? 1 1 1 1 C21 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C10 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C11 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C12 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C13 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C14 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C15 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C17 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C18 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C19 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C20 ? bmse000716 4 8 1 ? ? 122.232 ? ? ? 1 1 1 1 C21 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C10 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C11 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C12 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C13 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C14 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C15 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C17 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C18 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C19 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C20 ? bmse000716 4 9 1 ? ? 119.008 ? ? ? 1 1 1 1 C21 ? bmse000716 4 stop_ save_