data_bmse000627 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000627 _Entry.Title bilirubin _Entry.Version_type update _Entry.Submission_date 2009-08-17 _Entry.Accession_date 2009-08-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name bilirubin 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 ? ? bmse000627 2 Mark Anderson E. ? bmse000627 3 John Markley L. ? bmse000627 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 bmse000627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 33 bmse000627 "1H chemical shifts" 30 bmse000627 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-08-17 2009-08-17 original BMRB "Original spectra from MMC" bmse000627 2 2009-10-09 2009-10-09 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000627 3 2010-03-08 2010-03-08 update Author "updated peak lists and data because of new referencing" bmse000627 4 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000627 5 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000627 6 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000627 7 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000627 8 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000627 9 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000627 10 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000627 11 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000627 12 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000627 13 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000627 14 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000627 15 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677770 to database loop" bmse000627 16 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000627 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000627 _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. ? bmse000627 1 2 T. Barrett T. ? ? bmse000627 1 3 D. Benson D. A. ? bmse000627 1 4 S. Bryant S. H. ? bmse000627 1 5 K. Canese K. ? ? bmse000627 1 6 V. Chetvenin V. ? ? bmse000627 1 7 D. Church D. M. ? bmse000627 1 8 M. DiCuccio M. ? ? bmse000627 1 9 R. Edgar R. ? ? bmse000627 1 10 S. Federhen S. ? ? bmse000627 1 11 L. Geer L. Y. ? bmse000627 1 12 W. Helmberg W. ? ? bmse000627 1 13 Y. Kapustin Y. ? ? bmse000627 1 14 D. Kenton D. L. ? bmse000627 1 15 O. Khovayko O. ? ? bmse000627 1 16 D. Lipman D. J. ? bmse000627 1 17 T. Madden T. L. ? bmse000627 1 18 D. Maglott D. R. ? bmse000627 1 19 J. Ostell J. ? ? bmse000627 1 20 K. Pruitt K. D. ? bmse000627 1 21 G. Schuler G. D. ? bmse000627 1 22 L. Schriml L. M. ? bmse000627 1 23 E. Sequeira E. ? ? bmse000627 1 24 S. Sherry S. T. ? bmse000627 1 25 K. Sirotkin K. ? ? bmse000627 1 26 A. Souvorov A. ? ? bmse000627 1 27 G. Starchenko G. ? ? bmse000627 1 28 T. Suzek T. O. ? bmse000627 1 29 R. Tatusov R. ? ? bmse000627 1 30 T. Tatusova T. A. ? bmse000627 1 31 L. Bagner L. ? ? bmse000627 1 32 E. Yaschenko E. ? ? bmse000627 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000627 _Assembly.ID 1 _Assembly.Name bilirubin _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 bilirubin 1 $bilirubin yes native no no ? ? ? bmse000627 1 stop_ save_ save_bilirubin _Entity.Sf_category entity _Entity.Sf_framecode bilirubin _Entity.Entry_ID bmse000627 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name bilirubin _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 bmse000627 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 bmse000627 _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 $bilirubin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000627 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 bmse000627 _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 $bilirubin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000627 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000627 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name bilirubin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000627 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- ; _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 'C33 H36 N4 O6' _Chem_comp.Formula_weight 584.66214 _Chem_comp.Formula_mono_iso_wt_nat 584.263484909 _Chem_comp.Formula_mono_iso_wt_13C 617.3741945564 _Chem_comp.Formula_mono_iso_wt_15N 588.2516244818 _Chem_comp.Formula_mono_iso_wt_13C_15N 621.3623341292 _Chem_comp.Image_file_name standards/bilirubin/lit/5280352.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/bilirubin/lit/5280352.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 BLA synonym bmse000627 1 Bilirubin synonym bmse000627 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 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propionic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-2-pyrrolylidene)methyl]-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000627 1 ; 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000627 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C bmse000627 1 isomeric CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C bmse000627 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 ? ? ? ? 3.0786 -2.3833 bmse000627 1 O2 O ? ? ? ? 8.5004 3.8968 bmse000627 1 O3 O ? ? ? ? 4.6610 -3.0878 bmse000627 1 O4 O ? ? ? ? 7.0992 2.8787 bmse000627 1 O5 O ? ? ? ? 2.3222 2.2402 bmse000627 1 O6 O ? ? ? ? 10.7546 -4.3092 bmse000627 1 N7 N ? ? ? ? 6.9638 0.8553 bmse000627 1 N8 N ? ? ? ? 9.3625 -1.0872 bmse000627 1 N9 N ? ? ? ? 4.0823 1.9614 bmse000627 1 N10 N ? ? ? ? 10.6614 -2.5297 bmse000627 1 C11 C ? ? ? ? 7.6025 -0.8084 bmse000627 1 C12 C ? ? ? ? 6.8593 -0.1393 bmse000627 1 C13 C ? ? ? ? 8.5535 -0.4994 bmse000627 1 C14 C ? ? ? ? 5.8812 -0.3472 bmse000627 1 C15 C ? ? ? ? 8.8625 0.4517 bmse000627 1 C16 C ? ? ? ? 5.3812 0.5189 bmse000627 1 C17 C ? ? ? ? 9.8625 0.4517 bmse000627 1 C18 C ? ? ? ? 6.0503 1.2620 bmse000627 1 C19 C ? ? ? ? 10.1715 -0.4994 bmse000627 1 C20 C ? ? ? ? 5.4744 -1.2607 bmse000627 1 C21 C ? ? ? ? 8.2747 1.2607 bmse000627 1 C22 C ? ? ? ? 4.3866 0.6234 bmse000627 1 C23 C ? ? ? ? 10.4503 1.2607 bmse000627 1 C24 C ? ? ? ? 4.4799 -1.3652 bmse000627 1 C25 C ? ? ? ? 8.6815 2.1742 bmse000627 1 C26 C ? ? ? ? 5.8424 2.2402 bmse000627 1 C27 C ? ? ? ? 11.1226 -0.8084 bmse000627 1 C28 C ? ? ? ? 4.8913 2.5492 bmse000627 1 C29 C ? ? ? ? 11.3305 -1.7865 bmse000627 1 C30 C ? ? ? ? 4.5823 3.5002 bmse000627 1 C31 C ? ? ? ? 12.2441 -2.1933 bmse000627 1 C32 C ? ? ? ? 4.0732 -2.2788 bmse000627 1 C33 C ? ? ? ? 8.0937 2.9833 bmse000627 1 C34 C ? ? ? ? 12.1395 -3.1878 bmse000627 1 C35 C ? ? ? ? 3.5823 3.5002 bmse000627 1 C36 C ? ? ? ? 3.2733 2.5492 bmse000627 1 C37 C ? ? ? ? 11.1614 -3.3957 bmse000627 1 C38 C ? ? ? ? 5.1701 4.3092 bmse000627 1 C39 C ? ? ? ? 13.1101 -1.6933 bmse000627 1 C40 C ? ? ? ? 12.8827 -3.8569 bmse000627 1 C41 C ? ? ? ? 2.9945 4.3092 bmse000627 1 C42 C ? ? ? ? 13.9761 -2.1933 bmse000627 1 C43 C ? ? ? ? 2.0000 4.2047 bmse000627 1 H44 H ? ? ? ? 7.1139 -1.1901 bmse000627 1 H45 H ? ? ? ? 7.8935 -1.3558 bmse000627 1 H46 H ? ? ? ? 7.5008 1.1653 bmse000627 1 H47 H ? ? ? ? 9.3625 -1.7072 bmse000627 1 H48 H ? ? ? ? 5.4312 -1.8792 bmse000627 1 H49 H ? ? ? ? 6.0760 -1.4107 bmse000627 1 H50 H ? ? ? ? 7.7607 1.6074 bmse000627 1 H51 H ? ? ? ? 7.8441 0.8147 bmse000627 1 H52 H ? ? ? ? 4.4515 1.2400 bmse000627 1 H53 H ? ? ? ? 3.7700 0.6882 bmse000627 1 H54 H ? ? ? ? 4.3218 0.0068 bmse000627 1 H55 H ? ? ? ? 10.9519 0.8963 bmse000627 1 H56 H ? ? ? ? 10.8147 1.7623 bmse000627 1 H57 H ? ? ? ? 9.9487 1.6251 bmse000627 1 H58 H ? ? ? ? 4.5232 -0.7467 bmse000627 1 H59 H ? ? ? ? 3.8783 -1.2153 bmse000627 1 H60 H ? ? ? ? 9.1955 1.8276 bmse000627 1 H61 H ? ? ? ? 9.1122 2.6202 bmse000627 1 H62 H ? ? ? ? 6.3031 2.6550 bmse000627 1 H63 H ? ? ? ? 11.5834 -0.3935 bmse000627 1 H64 H ? ? ? ? 4.0823 1.3414 bmse000627 1 H65 H ? ? ? ? 10.0448 -2.4649 bmse000627 1 H66 H ? ? ? ? 5.6717 3.9448 bmse000627 1 H67 H ? ? ? ? 5.5345 4.8108 bmse000627 1 H68 H ? ? ? ? 4.6685 4.6737 bmse000627 1 H69 H ? ? ? ? 13.1101 -1.0733 bmse000627 1 H70 H ? ? ? ? 12.4678 -4.3177 bmse000627 1 H71 H ? ? ? ? 13.3434 -4.2718 bmse000627 1 H72 H ? ? ? ? 13.2975 -3.3962 bmse000627 1 H73 H ? ? ? ? 3.2467 4.8756 bmse000627 1 H74 H ? ? ? ? 2.8265 -2.9497 bmse000627 1 H75 H ? ? ? ? 9.1170 3.9616 bmse000627 1 H76 H ? ? ? ? 13.9761 -2.8133 bmse000627 1 H77 H ? ? ? ? 14.5130 -1.8833 bmse000627 1 H78 H ? ? ? ? 1.6356 4.7063 bmse000627 1 H79 H ? ? ? ? 1.7478 3.6383 bmse000627 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 ? bmse000627 1 O2 O2 ? bmse000627 1 O3 O3 ? bmse000627 1 O4 O4 ? bmse000627 1 O5 O5 ? bmse000627 1 O6 O6 ? bmse000627 1 N7 N7 ? bmse000627 1 N8 N8 ? bmse000627 1 N9 N9 ? bmse000627 1 N10 N10 ? bmse000627 1 C11 C11 ? bmse000627 1 C12 C12 ? bmse000627 1 C13 C13 ? bmse000627 1 C14 C14 ? bmse000627 1 C15 C15 ? bmse000627 1 C16 C16 ? bmse000627 1 C17 C17 ? bmse000627 1 C18 C18 ? bmse000627 1 C19 C19 ? bmse000627 1 C20 C20 ? bmse000627 1 C21 C21 ? bmse000627 1 C22 C22 ? bmse000627 1 C23 C23 ? bmse000627 1 C24 C24 ? bmse000627 1 C25 C25 ? bmse000627 1 C26 C26 ? bmse000627 1 C27 C27 ? bmse000627 1 C28 C28 ? bmse000627 1 C29 C29 ? bmse000627 1 C30 C30 ? bmse000627 1 C31 C31 ? bmse000627 1 C32 C32 ? bmse000627 1 C33 C33 ? bmse000627 1 C34 C34 ? bmse000627 1 C35 C35 ? bmse000627 1 C36 C36 ? bmse000627 1 C37 C37 ? bmse000627 1 C38 C38 ? bmse000627 1 C39 C39 ? bmse000627 1 C40 C40 ? bmse000627 1 C41 C41 ? bmse000627 1 C42 C42 ? bmse000627 1 C43 C43 ? bmse000627 1 H44 H44 ? bmse000627 1 H45 H45 ? bmse000627 1 H46 H46 ? bmse000627 1 H47 H47 ? bmse000627 1 H48 H48 ? bmse000627 1 H49 H49 ? bmse000627 1 H50 H50 ? bmse000627 1 H51 H51 ? bmse000627 1 H52 H52 ? bmse000627 1 H53 H53 ? bmse000627 1 H54 H54 ? bmse000627 1 H55 H55 ? bmse000627 1 H56 H56 ? bmse000627 1 H57 H57 ? bmse000627 1 H58 H58 ? bmse000627 1 H59 H59 ? bmse000627 1 H60 H60 ? bmse000627 1 H61 H61 ? bmse000627 1 H62 H62 ? bmse000627 1 H63 H63 ? bmse000627 1 H64 H64 ? bmse000627 1 H65 H65 ? bmse000627 1 H66 H66 ? bmse000627 1 H67 H67 ? bmse000627 1 H68 H68 ? bmse000627 1 H69 H69 ? bmse000627 1 H70 H70 ? bmse000627 1 H71 H71 ? bmse000627 1 H72 H72 ? bmse000627 1 H73 H73 ? bmse000627 1 H74 H74 ? bmse000627 1 H75 H75 ? bmse000627 1 H76 H76 ? bmse000627 1 H77 H77 ? bmse000627 1 H78 H78 ? bmse000627 1 H79 H79 ? bmse000627 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 C32 ? bmse000627 1 2 covalent SING O1 H74 ? bmse000627 1 3 covalent SING O2 C33 ? bmse000627 1 4 covalent SING O2 H75 ? bmse000627 1 5 covalent DOUB O3 C32 ? bmse000627 1 6 covalent DOUB O4 C33 ? bmse000627 1 7 covalent DOUB O5 C36 ? bmse000627 1 8 covalent DOUB O6 C37 ? bmse000627 1 9 covalent SING N7 C12 ? bmse000627 1 10 covalent SING N7 C18 ? bmse000627 1 11 covalent SING N7 H46 ? bmse000627 1 12 covalent SING N8 C13 ? bmse000627 1 13 covalent SING N8 C19 ? bmse000627 1 14 covalent SING N8 H47 ? bmse000627 1 15 covalent SING N9 C28 ? bmse000627 1 16 covalent SING N9 C36 ? bmse000627 1 17 covalent SING N9 H64 ? bmse000627 1 18 covalent SING N10 C29 ? bmse000627 1 19 covalent SING N10 C37 ? bmse000627 1 20 covalent SING N10 H65 ? bmse000627 1 21 covalent SING C11 C12 ? bmse000627 1 22 covalent SING C11 C13 ? bmse000627 1 23 covalent SING C11 H44 ? bmse000627 1 24 covalent SING C11 H45 ? bmse000627 1 25 covalent DOUB C12 C14 ? bmse000627 1 26 covalent DOUB C13 C15 ? bmse000627 1 27 covalent SING C14 C16 ? bmse000627 1 28 covalent SING C14 C20 ? bmse000627 1 29 covalent SING C15 C17 ? bmse000627 1 30 covalent SING C15 C21 ? bmse000627 1 31 covalent DOUB C16 C18 ? bmse000627 1 32 covalent SING C16 C22 ? bmse000627 1 33 covalent DOUB C17 C19 ? bmse000627 1 34 covalent SING C17 C23 ? bmse000627 1 35 covalent SING C18 C26 ? bmse000627 1 36 covalent SING C19 C27 ? bmse000627 1 37 covalent SING C20 C24 ? bmse000627 1 38 covalent SING C20 H48 ? bmse000627 1 39 covalent SING C20 H49 ? bmse000627 1 40 covalent SING C21 C25 ? bmse000627 1 41 covalent SING C21 H50 ? bmse000627 1 42 covalent SING C21 H51 ? bmse000627 1 43 covalent SING C22 H52 ? bmse000627 1 44 covalent SING C22 H53 ? bmse000627 1 45 covalent SING C22 H54 ? bmse000627 1 46 covalent SING C23 H55 ? bmse000627 1 47 covalent SING C23 H56 ? bmse000627 1 48 covalent SING C23 H57 ? bmse000627 1 49 covalent SING C24 C32 ? bmse000627 1 50 covalent SING C24 H58 ? bmse000627 1 51 covalent SING C24 H59 ? bmse000627 1 52 covalent SING C25 C33 ? bmse000627 1 53 covalent SING C25 H60 ? bmse000627 1 54 covalent SING C25 H61 ? bmse000627 1 55 covalent DOUB C26 C28 ? bmse000627 1 56 covalent SING C26 H62 ? bmse000627 1 57 covalent DOUB C27 C29 ? bmse000627 1 58 covalent SING C27 H63 ? bmse000627 1 59 covalent SING C28 C30 ? bmse000627 1 60 covalent SING C29 C31 ? bmse000627 1 61 covalent DOUB C30 C35 ? bmse000627 1 62 covalent SING C30 C38 ? bmse000627 1 63 covalent DOUB C31 C34 ? bmse000627 1 64 covalent SING C31 C39 ? bmse000627 1 65 covalent SING C34 C37 ? bmse000627 1 66 covalent SING C34 C40 ? bmse000627 1 67 covalent SING C35 C36 ? bmse000627 1 68 covalent SING C35 C41 ? bmse000627 1 69 covalent SING C38 H66 ? bmse000627 1 70 covalent SING C38 H67 ? bmse000627 1 71 covalent SING C38 H68 ? bmse000627 1 72 covalent DOUB C39 C42 ? bmse000627 1 73 covalent SING C39 H69 ? bmse000627 1 74 covalent SING C40 H70 ? bmse000627 1 75 covalent SING C40 H71 ? bmse000627 1 76 covalent SING C40 H72 ? bmse000627 1 77 covalent DOUB C41 C43 ? bmse000627 1 78 covalent SING C41 H73 ? bmse000627 1 79 covalent SING C42 H76 ? bmse000627 1 80 covalent SING C42 H77 ? bmse000627 1 81 covalent SING C43 H78 ? bmse000627 1 82 covalent SING C43 H79 ? bmse000627 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 111677770 sid ? bilirubin ? "matching entry" ? bmse000627 1 no PubChem 5280352 cid ? bilirubin ? "matching entry" ? bmse000627 1 no PubChem 50096483 sid ? bilirubin ? "matching entry" ? bmse000627 1 no PubChem 24891751 sid ? bilirubin ? "matching entry" ? bmse000627 1 no PubChem 3769 sid ? bilirubin ? "matching entry" ? bmse000627 1 no "CAS Registry" 635-65-4 "registry number" ? bilirubin ? "matching entry" ? bmse000627 1 no Sigma-Aldrich B4126_SIGMA ? ? bilirubin ? "matching entry" ? bmse000627 1 no MMDB 65823.5 ? ? bilirubin ? "matching entry" ? bmse000627 1 no KEGG C00486 "compound ID" ? bilirubin ? "matching entry" ? bmse000627 1 yes MMCD cq_00341 ? ? bilirubin ? "matching entry" ? bmse000627 1 yes MDL MFCD00005499 ? ? bilirubin ? "matching entry" ? bmse000627 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 bmse000627 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000627 _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 bilirubin "natural abundance" 1 $bilirubin ? Solute Saturated ? ? 1 ? Sigma bilirubin n/a bmse000627 1 2 DMSO "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000627 1 3 TMS ? 1 ? ? Reference 0.01 ? ? % ? ? ? ? bmse000627 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 bmse000627 _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 bmse000627 1 temperature 298 ? K bmse000627 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000627 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000627 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000627 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000627 _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" ? ? bmse000627 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000627 2 Processing bmse000627 2 "Data analysis" bmse000627 2 "Peak picking" bmse000627 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000627 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000627 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000627 3 "Peak picking" bmse000627 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000627 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000627 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000627 4 "Peak picking" bmse000627 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000627 _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 bmse000627 _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 ? ? bmse000627 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000627 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/bilirubin/nmr/bmse000627/1H/* "Time-domain (raw spectral data)" ? bmse000627 1 1 standards/bilirubin/nmr/bmse000627/spectra_png/1H.png "Spectral image" ? bmse000627 1 2 standards/bilirubin/nmr/bmse000627/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000627 1 2 standards/bilirubin/nmr/bmse000627/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000627 1 3 standards/bilirubin/nmr/bmse000627/13C/* "Time-domain (raw spectral data)" ? bmse000627 1 3 standards/bilirubin/nmr/bmse000627/spectra_png/13C.png "Spectral image" ? bmse000627 1 4 standards/bilirubin/nmr/bmse000627/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000627 1 4 standards/bilirubin/nmr/bmse000627/spectra_png/DEPT_90.png "Spectral image" ? bmse000627 1 5 standards/bilirubin/nmr/bmse000627/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000627 1 5 standards/bilirubin/nmr/bmse000627/spectra_png/DEPT_135.png "Spectral image" ? bmse000627 1 6 standards/bilirubin/nmr/bmse000627/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000627 1 6 standards/bilirubin/nmr/bmse000627/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000627 1 7 standards/bilirubin/nmr/bmse000627/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000627 1 7 standards/bilirubin/nmr/bmse000627/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000627 1 8 standards/bilirubin/nmr/bmse000627/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000627 1 8 standards/bilirubin/nmr/bmse000627/spectra_png/HH_COSY.png "Spectral image" ? bmse000627 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 bmse000627 _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 ? ? ? bmse000627 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000627 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 bmse000627 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000627 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000627 1 3 "1D 13C" 1 $sample_1 bmse000627 1 4 "1D DEPT90" 1 $sample_1 bmse000627 1 5 "1D DEPT135" 1 $sample_1 bmse000627 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000627 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000627 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000627 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_2 ? ? bmse000627 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 C11 C 13 24.117 ? ? 1 ? ? ? C11 ? bmse000627 1 2 1 1 1 C12 C 13 131.965 ? ? 1 ? ? ? C12 ? bmse000627 1 3 1 1 1 C13 C 13 131.207 ? ? 1 ? ? ? C13 ? bmse000627 1 4 1 1 1 C14 C 13 124.617 ? ? 4 ? ? ? C14 ? bmse000627 1 5 1 1 1 C15 C 13 123.949 ? ? 4 ? ? ? C15 ? bmse000627 1 6 1 1 1 C16 C 13 120.261 ? ? 1 ? ? ? C16 ? bmse000627 1 7 1 1 1 C17 C 13 120.047 ? ? 1 ? ? ? C17 ? bmse000627 1 8 1 1 1 C18 C 13 128.669 ? ? 1 ? ? ? C18 ? bmse000627 1 9 1 1 1 C19 C 13 127.920 ? ? 1 ? ? ? C19 ? bmse000627 1 10 1 1 1 C20 C 13 19.719 ? ? 1 ? ? ? C20 ? bmse000627 1 11 1 1 1 C21 C 13 19.719 ? ? 1 ? ? ? C21 ? bmse000627 1 12 1 1 1 C22 C 13 9.751 ? ? 4 ? ? ? C22 ? bmse000627 1 13 1 1 1 C23 C 13 9.732 ? ? 4 ? ? ? C23 ? bmse000627 1 14 1 1 1 C24 C 13 34.694 ? ? 1 ? ? ? C24 ? bmse000627 1 15 1 1 1 C25 C 13 34.648 ? ? 1 ? ? ? C25 ? bmse000627 1 16 1 1 1 C26 C 13 100.525 ? ? 1 ? ? ? C26 ? bmse000627 1 17 1 1 1 C27 C 13 99.618 ? ? 1 ? ? ? C27 ? bmse000627 1 18 1 1 1 C28 C 13 123.702 ? ? 4 ? ? ? C28 ? bmse000627 1 19 1 1 1 C29 C 13 122.845 ? ? 4 ? ? ? C29 ? bmse000627 1 20 1 1 1 C30 C 13 122.707 ? ? 4 ? ? ? C30 ? bmse000627 1 21 1 1 1 C31 C 13 142.458 ? ? 1 ? ? ? C31 ? bmse000627 1 22 1 1 1 C32 C 13 174.446 ? ? 1 ? ? ? C32 ? bmse000627 1 23 1 1 1 C33 C 13 174.433 ? ? 1 ? ? ? C33 ? bmse000627 1 24 1 1 1 C34 C 13 124.617 ? ? 4 ? ? ? C34 ? bmse000627 1 25 1 1 1 C35 C 13 140.855 ? ? 1 ? ? ? C35 ? bmse000627 1 26 1 1 1 C36 C 13 171.814 ? ? 1 ? ? ? C36 ? bmse000627 1 27 1 1 1 C37 C 13 170.879 ? ? 1 ? ? ? C37 ? bmse000627 1 28 1 1 1 C38 C 13 9.638 ? ? 4 ? ? ? C38 ? bmse000627 1 29 1 1 1 C39 C 13 127.867 ? ? 1 ? ? ? C39 ? bmse000627 1 30 1 1 1 C40 C 13 9.620 ? ? 4 ? ? ? C40 ? bmse000627 1 31 1 1 1 C41 C 13 127.576 ? ? 1 ? ? ? C41 ? bmse000627 1 32 1 1 1 C42 C 13 122.545 ? ? 1 ? ? ? C42 ? bmse000627 1 33 1 1 1 C43 C 13 117.585 ? ? 1 ? ? ? C43 ? bmse000627 1 34 1 1 1 H44 H 1 3.990 ? ? 1 ? ? ? H44 ? bmse000627 1 35 1 1 1 H45 H 1 3.990 ? ? 1 ? ? ? H45 ? bmse000627 1 36 1 1 1 H48 H 1 2.423 ? ? 1 ? ? ? H48 ? bmse000627 1 37 1 1 1 H49 H 1 2.423 ? ? 1 ? ? ? H49 ? bmse000627 1 38 1 1 1 H50 H 1 2.423 ? ? 1 ? ? ? H50 ? bmse000627 1 39 1 1 1 H51 H 1 2.423 ? ? 1 ? ? ? H51 ? bmse000627 1 40 1 1 1 H52 H 1 2.163 ? ? 4 ? ? ? H52 ? bmse000627 1 41 1 1 1 H53 H 1 2.033 ? ? 4 ? ? ? H53 ? bmse000627 1 42 1 1 1 H54 H 1 1.999 ? ? 4 ? ? ? H54 ? bmse000627 1 43 1 1 1 H55 H 1 1.933 ? ? 4 ? ? ? H55 ? bmse000627 1 44 1 1 1 H56 H 1 2.163 ? ? 4 ? ? ? H56 ? bmse000627 1 45 1 1 1 H57 H 1 2.033 ? ? 4 ? ? ? H57 ? bmse000627 1 46 1 1 1 H58 H 1 1.933 ? ? 4 ? ? ? H58 ? bmse000627 1 47 1 1 1 H59 H 1 1.933 ? ? 4 ? ? ? H59 ? bmse000627 1 48 1 1 1 H60 H 1 1.933 ? ? 4 ? ? ? H60 ? bmse000627 1 49 1 1 1 H61 H 1 1.933 ? ? 4 ? ? ? H61 ? bmse000627 1 50 1 1 1 H62 H 1 6.092 ? ? 1 ? ? ? H62 ? bmse000627 1 51 1 1 1 H63 H 1 6.092 ? ? 1 ? ? ? H63 ? bmse000627 1 52 1 1 1 H66 H 1 1.999 ? ? 4 ? ? ? H66 ? bmse000627 1 53 1 1 1 H67 H 1 1.933 ? ? 4 ? ? ? H67 ? bmse000627 1 54 1 1 1 H68 H 1 2.163 ? ? 4 ? ? ? H68 ? bmse000627 1 55 1 1 1 H69 H 1 6.823 ? ? 1 ? ? ? H69 ? bmse000627 1 56 1 1 1 H70 H 1 2.033 ? ? 4 ? ? ? H70 ? bmse000627 1 57 1 1 1 H71 H 1 1.999 ? ? 4 ? ? ? H71 ? bmse000627 1 58 1 1 1 H72 H 1 1.933 ? ? 4 ? ? ? H72 ? bmse000627 1 59 1 1 1 H73 H 1 6.581 ? ? 1 ? ? ? H73 ? bmse000627 1 60 1 1 1 H76 H 1 6.211 ? ? 4 ? ? ? H76 ? bmse000627 1 61 1 1 1 H77 H 1 5.629 ? ? 4 ? ? ? H77 ? bmse000627 1 62 1 1 1 H78 H 1 5.297 ? ? 4 ? ? ? H78 ? bmse000627 1 63 1 1 1 H79 H 1 6.211 ? ? 4 ? ? ? H79 ? bmse000627 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 2 bmse000627 1 1 3 bmse000627 1 2 4 bmse000627 1 2 5 bmse000627 1 2 18 bmse000627 1 2 19 bmse000627 1 2 20 bmse000627 1 2 24 bmse000627 1 3 6 bmse000627 1 3 7 bmse000627 1 4 8 bmse000627 1 4 9 bmse000627 1 5 12 bmse000627 1 5 13 bmse000627 1 5 28 bmse000627 1 5 30 bmse000627 1 6 14 bmse000627 1 6 15 bmse000627 1 7 16 bmse000627 1 7 17 bmse000627 1 8 21 bmse000627 1 8 25 bmse000627 1 9 22 bmse000627 1 9 23 bmse000627 1 10 26 bmse000627 1 10 27 bmse000627 1 11 29 bmse000627 1 11 31 bmse000627 1 12 32 bmse000627 1 12 33 bmse000627 1 13 40 bmse000627 1 13 41 bmse000627 1 13 42 bmse000627 1 13 43 bmse000627 1 13 44 bmse000627 1 13 45 bmse000627 1 13 52 bmse000627 1 13 53 bmse000627 1 13 54 bmse000627 1 13 56 bmse000627 1 13 57 bmse000627 1 13 58 bmse000627 1 14 50 bmse000627 1 14 51 bmse000627 1 15 55 bmse000627 1 15 59 bmse000627 1 16 60 bmse000627 1 16 61 bmse000627 1 16 62 bmse000627 1 16 63 bmse000627 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 bmse000627 _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" ? 7002.80112044818 ? ? bmse000627 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 2 $software_2 ? ? bmse000627 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 1 2 ? ? bmse000627 1 3 ? ? bmse000627 1 4 ? ? bmse000627 1 5 ? ? bmse000627 1 6 ? ? bmse000627 1 7 ? ? bmse000627 1 8 ? ? bmse000627 1 9 ? ? bmse000627 1 10 ? ? bmse000627 1 11 ? ? bmse000627 1 12 ? ? bmse000627 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 ? integration bmse000627 1 2 1 ? integration bmse000627 1 3 1 ? integration bmse000627 1 4 2 ? integration bmse000627 1 5 2 ? integration bmse000627 1 6 1 ? integration bmse000627 1 7 2 ? integration bmse000627 1 8 4 ? integration bmse000627 1 9 3 ? integration bmse000627 1 10 3 ? integration bmse000627 1 11 3 ? integration bmse000627 1 12 7 ? integration bmse000627 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.823 ? dd bmse000627 1 2 1 6.581 ? dd bmse000627 1 3 1 6.211 ? dd bmse000627 1 4 1 6.092 ? s bmse000627 1 5 1 5.629 ? m bmse000627 1 6 1 5.297 ? dd bmse000627 1 7 1 3.990 ? s bmse000627 1 8 1 2.423 ? m bmse000627 1 9 1 2.163 ? s bmse000627 1 10 1 2.033 ? s bmse000627 1 11 1 1.999 ? s bmse000627 1 12 1 1.933 ? m bmse000627 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_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 ? ? 6.823 ? ? ? 1 1 1 H69 ? bmse000627 1 1 1 ? ? 6.823 ? ? ? 1 1 1 H73 ? bmse000627 1 2 1 ? ? 6.581 ? ? ? 1 1 1 H69 ? bmse000627 1 2 1 ? ? 6.581 ? ? ? 1 1 1 H73 ? bmse000627 1 3 1 ? ? 6.211 ? ? ? 1 1 1 H79 ? bmse000627 1 4 1 ? ? 6.092 ? ? ? 1 1 1 H62 ? bmse000627 1 4 1 ? ? 6.092 ? ? ? 1 1 1 H63 ? bmse000627 1 5 1 ? ? 5.629 ? ? ? 1 1 1 H76 ? bmse000627 1 5 1 ? ? 5.629 ? ? ? 1 1 1 H77 ? bmse000627 1 5 1 ? ? 5.629 ? ? ? 1 1 1 H78 ? bmse000627 1 5 1 ? ? 5.629 ? ? ? 1 1 1 H79 ? bmse000627 1 6 1 ? ? 5.297 ? ? ? 1 1 1 H76 ? bmse000627 1 6 1 ? ? 5.297 ? ? ? 1 1 1 H77 ? bmse000627 1 6 1 ? ? 5.297 ? ? ? 1 1 1 H78 ? bmse000627 1 6 1 ? ? 5.297 ? ? ? 1 1 1 H79 ? bmse000627 1 7 1 ? ? 3.990 ? ? ? 1 1 1 H44 ? bmse000627 1 7 1 ? ? 3.990 ? ? ? 1 1 1 H45 ? bmse000627 1 8 1 ? ? 2.423 ? ? ? 1 1 1 H48 ? bmse000627 1 8 1 ? ? 2.423 ? ? ? 1 1 1 H49 ? bmse000627 1 8 1 ? ? 2.423 ? ? ? 1 1 1 H50 ? bmse000627 1 8 1 ? ? 2.423 ? ? ? 1 1 1 H51 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H52 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H53 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H54 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H55 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H56 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H57 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H66 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H67 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H68 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H70 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H71 ? bmse000627 1 9 1 ? ? 2.163 ? ? ? 1 1 1 H72 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H52 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H53 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H54 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H55 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H56 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H57 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H66 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H67 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H68 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H70 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H71 ? bmse000627 1 10 1 ? ? 2.033 ? ? ? 1 1 1 H72 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H52 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H53 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H54 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H55 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H56 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H57 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H66 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H67 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H68 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H70 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H71 ? bmse000627 1 11 1 ? ? 1.999 ? ? ? 1 1 1 H72 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H52 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H53 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H54 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H55 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H56 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H57 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H66 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H67 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H68 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H70 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H71 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H72 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H58 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H59 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H60 ? bmse000627 1 12 1 ? ? 1.933 ? ? ? 1 1 1 H61 ? bmse000627 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 ? ? bmse000627 1 2 ? ? bmse000627 1 3 ? ? bmse000627 1 4 ? ? bmse000627 1 5 ? ? bmse000627 1 6 ? ? bmse000627 1 7 ? ? bmse000627 1 8 ? ? bmse000627 1 9 ? ? bmse000627 1 10 ? ? bmse000627 1 11 ? ? bmse000627 1 12 ? ? bmse000627 1 13 ? ? bmse000627 1 14 ? ? bmse000627 1 15 ? ? bmse000627 1 16 ? ? bmse000627 1 17 ? ? bmse000627 1 18 ? ? bmse000627 1 19 ? ? bmse000627 1 20 ? ? bmse000627 1 21 ? ? bmse000627 1 22 ? ? bmse000627 1 23 ? ? bmse000627 1 24 ? ? bmse000627 1 25 ? ? bmse000627 1 26 ? ? bmse000627 1 27 ? ? bmse000627 1 28 ? ? bmse000627 1 29 ? ? bmse000627 1 30 ? ? bmse000627 1 31 ? ? bmse000627 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 7.118 ? Height bmse000627 1 2 7.704 ? Height bmse000627 1 3 7.659 ? Height bmse000627 1 4 7.873 ? Height bmse000627 1 5 7.493 ? Height bmse000627 1 6 8.418 ? Height bmse000627 1 7 9.616 ? Height bmse000627 1 8 9.741 ? Height bmse000627 1 9 11.752 ? Height bmse000627 1 10 11.695 ? Height bmse000627 1 11 9.900 ? Height bmse000627 1 12 9.919 ? Height bmse000627 1 13 60.561 ? Height bmse000627 1 14 19.969 ? Height bmse000627 1 15 20.702 ? Height bmse000627 1 16 14.433 ? Height bmse000627 1 17 13.275 ? Height bmse000627 1 18 11.282 ? Height bmse000627 1 19 10.123 ? Height bmse000627 1 20 9.940 ? Height bmse000627 1 21 10.463 ? Height bmse000627 1 22 40.102 ? Height bmse000627 1 23 22.644 ? Height bmse000627 1 24 34.956 ? Height bmse000627 1 25 24.965 ? Height bmse000627 1 26 93.732 ? Height bmse000627 1 27 98.460 ? Height bmse000627 1 28 98.462 ? Height bmse000627 1 29 31.312 ? Height bmse000627 1 30 49.477 ? Height bmse000627 1 31 100.874 ? Height bmse000627 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 6.853 ? bmse000627 1 2 1 6.828 ? bmse000627 1 3 1 6.818 ? bmse000627 1 4 1 6.793 ? bmse000627 1 5 1 6.610 ? bmse000627 1 6 1 6.587 ? bmse000627 1 7 1 6.575 ? bmse000627 1 8 1 6.552 ? bmse000627 1 9 1 6.231 ? bmse000627 1 10 1 6.225 ? bmse000627 1 11 1 6.196 ? bmse000627 1 12 1 6.190 ? bmse000627 1 13 1 6.091 ? bmse000627 1 14 1 5.652 ? bmse000627 1 15 1 5.649 ? bmse000627 1 16 1 5.629 ? bmse000627 1 17 1 5.613 ? bmse000627 1 18 1 5.311 ? bmse000627 1 19 1 5.307 ? bmse000627 1 20 1 5.288 ? bmse000627 1 21 1 5.283 ? bmse000627 1 22 1 3.988 ? bmse000627 1 23 1 2.436 ? bmse000627 1 24 1 2.424 ? bmse000627 1 25 1 2.411 ? bmse000627 1 26 1 2.163 ? bmse000627 1 27 1 2.033 ? bmse000627 1 28 1 2.000 ? bmse000627 1 29 1 1.950 ? bmse000627 1 30 1 1.932 ? bmse000627 1 31 1 1.922 ? bmse000627 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 bmse000627 _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" ? 30303.0303030303 ? ? bmse000627 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 2 $software_2 ? ? bmse000627 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 2 2 ? ? bmse000627 2 3 ? ? bmse000627 2 4 ? ? bmse000627 2 5 ? ? bmse000627 2 6 ? ? bmse000627 2 7 ? ? bmse000627 2 8 ? ? bmse000627 2 9 ? ? bmse000627 2 10 ? ? bmse000627 2 11 ? ? bmse000627 2 12 ? ? bmse000627 2 13 ? ? bmse000627 2 14 ? ? bmse000627 2 15 ? ? bmse000627 2 16 ? ? bmse000627 2 17 ? ? bmse000627 2 18 ? ? bmse000627 2 19 ? ? bmse000627 2 20 ? ? bmse000627 2 21 ? ? bmse000627 2 22 ? ? bmse000627 2 23 ? ? bmse000627 2 24 ? ? bmse000627 2 25 ? ? bmse000627 2 26 ? ? bmse000627 2 27 ? ? bmse000627 2 28 ? ? bmse000627 2 29 ? ? bmse000627 2 30 ? ? bmse000627 2 31 ? ? bmse000627 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 174.446 ? s bmse000627 2 2 1 174.433 ? s bmse000627 2 3 1 171.814 ? s bmse000627 2 4 1 170.879 ? s bmse000627 2 5 1 142.458 ? s bmse000627 2 6 1 140.855 ? s bmse000627 2 7 1 131.965 ? s bmse000627 2 8 1 131.207 ? s bmse000627 2 9 1 128.669 ? s bmse000627 2 10 1 127.920 ? s bmse000627 2 11 1 127.867 ? s bmse000627 2 12 1 127.576 ? s bmse000627 2 13 1 124.617 ? s bmse000627 2 14 1 123.949 ? s bmse000627 2 15 1 123.702 ? s bmse000627 2 16 1 122.845 ? s bmse000627 2 17 1 122.707 ? s bmse000627 2 18 1 122.545 ? s bmse000627 2 19 1 120.261 ? s bmse000627 2 20 1 120.047 ? s bmse000627 2 21 1 100.525 ? s bmse000627 2 22 1 99.618 ? s bmse000627 2 23 1 34.694 ? s bmse000627 2 24 1 34.648 ? s bmse000627 2 25 1 24.117 ? s bmse000627 2 26 1 19.719 ? s bmse000627 2 27 1 9.751 ? s bmse000627 2 28 1 9.732 ? s bmse000627 2 29 1 9.638 ? s bmse000627 2 30 1 9.620 ? s bmse000627 2 31 1 117.592 ? s bmse000627 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_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 ? ? 174.446 ? ? ? 1 1 1 C32 ? bmse000627 2 1 1 ? ? 174.446 ? ? ? 1 1 1 C33 ? bmse000627 2 2 1 ? ? 174.433 ? ? ? 1 1 1 C32 ? bmse000627 2 2 1 ? ? 174.433 ? ? ? 1 1 1 C33 ? bmse000627 2 3 1 ? ? 171.814 ? ? ? 1 1 1 C36 ? bmse000627 2 3 1 ? ? 171.814 ? ? ? 1 1 1 C37 ? bmse000627 2 4 1 ? ? 170.879 ? ? ? 1 1 1 C36 ? bmse000627 2 4 1 ? ? 170.879 ? ? ? 1 1 1 C37 ? bmse000627 2 5 1 ? ? 142.458 ? ? ? 1 1 1 C31 ? bmse000627 2 5 1 ? ? 142.458 ? ? ? 1 1 1 C35 ? bmse000627 2 6 1 ? ? 140.855 ? ? ? 1 1 1 C31 ? bmse000627 2 6 1 ? ? 140.855 ? ? ? 1 1 1 C35 ? bmse000627 2 7 1 ? ? 131.965 ? ? ? 1 1 1 C12 ? bmse000627 2 7 1 ? ? 131.965 ? ? ? 1 1 1 C13 ? bmse000627 2 8 1 ? ? 131.207 ? ? ? 1 1 1 C12 ? bmse000627 2 8 1 ? ? 131.207 ? ? ? 1 1 1 C13 ? bmse000627 2 9 1 ? ? 128.669 ? ? ? 1 1 1 C18 ? bmse000627 2 9 1 ? ? 128.669 ? ? ? 1 1 1 C19 ? bmse000627 2 10 1 ? ? 127.920 ? ? ? 1 1 1 C18 ? bmse000627 2 10 1 ? ? 127.920 ? ? ? 1 1 1 C19 ? bmse000627 2 11 1 ? ? 127.867 ? ? ? 1 1 1 C41 ? bmse000627 2 11 1 ? ? 127.867 ? ? ? 1 1 1 C39 ? bmse000627 2 12 1 ? ? 127.576 ? ? ? 1 1 1 C41 ? bmse000627 2 12 1 ? ? 127.576 ? ? ? 1 1 1 C39 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C14 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C15 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C28 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C29 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C30 ? bmse000627 2 13 1 ? ? 124.617 ? ? ? 1 1 1 C34 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C14 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C15 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C28 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C29 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C30 ? bmse000627 2 14 1 ? ? 123.949 ? ? ? 1 1 1 C34 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C14 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C15 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C28 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C29 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C30 ? bmse000627 2 15 1 ? ? 123.702 ? ? ? 1 1 1 C34 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C14 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C15 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C28 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C29 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C30 ? bmse000627 2 16 1 ? ? 122.845 ? ? ? 1 1 1 C34 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C14 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C15 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C28 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C29 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C30 ? bmse000627 2 17 1 ? ? 122.707 ? ? ? 1 1 1 C34 ? bmse000627 2 18 1 ? ? 122.545 ? ? ? 1 1 1 C42 ? bmse000627 2 18 1 ? ? 122.545 ? ? ? 1 1 1 C43 ? bmse000627 2 19 1 ? ? 120.261 ? ? ? 1 1 1 C16 ? bmse000627 2 19 1 ? ? 120.261 ? ? ? 1 1 1 C17 ? bmse000627 2 20 1 ? ? 120.047 ? ? ? 1 1 1 C16 ? bmse000627 2 20 1 ? ? 120.047 ? ? ? 1 1 1 C17 ? bmse000627 2 21 1 ? ? 100.525 ? ? ? 1 1 1 C26 ? bmse000627 2 21 1 ? ? 100.525 ? ? ? 1 1 1 C27 ? bmse000627 2 22 1 ? ? 99.618 ? ? ? 1 1 1 C26 ? bmse000627 2 22 1 ? ? 99.618 ? ? ? 1 1 1 C27 ? bmse000627 2 23 1 ? ? 34.694 ? ? ? 1 1 1 C24 ? bmse000627 2 23 1 ? ? 34.694 ? ? ? 1 1 1 C25 ? bmse000627 2 24 1 ? ? 34.648 ? ? ? 1 1 1 C24 ? bmse000627 2 24 1 ? ? 34.648 ? ? ? 1 1 1 C25 ? bmse000627 2 25 1 ? ? 24.117 ? ? ? 1 1 1 C11 ? bmse000627 2 26 1 ? ? 19.719 ? ? ? 1 1 1 C20 ? bmse000627 2 26 1 ? ? 19.719 ? ? ? 1 1 1 C21 ? bmse000627 2 27 1 ? ? 9.751 ? ? ? 1 1 1 C22 ? bmse000627 2 27 1 ? ? 9.751 ? ? ? 1 1 1 C23 ? bmse000627 2 27 1 ? ? 9.751 ? ? ? 1 1 1 C38 ? bmse000627 2 27 1 ? ? 9.751 ? ? ? 1 1 1 C40 ? bmse000627 2 28 1 ? ? 9.732 ? ? ? 1 1 1 C22 ? bmse000627 2 28 1 ? ? 9.732 ? ? ? 1 1 1 C23 ? bmse000627 2 28 1 ? ? 9.732 ? ? ? 1 1 1 C38 ? bmse000627 2 28 1 ? ? 9.732 ? ? ? 1 1 1 C40 ? bmse000627 2 29 1 ? ? 9.638 ? ? ? 1 1 1 C22 ? bmse000627 2 29 1 ? ? 9.638 ? ? ? 1 1 1 C23 ? bmse000627 2 29 1 ? ? 9.638 ? ? ? 1 1 1 C38 ? bmse000627 2 29 1 ? ? 9.638 ? ? ? 1 1 1 C40 ? bmse000627 2 30 1 ? ? 9.620 ? ? ? 1 1 1 C22 ? bmse000627 2 30 1 ? ? 9.620 ? ? ? 1 1 1 C23 ? bmse000627 2 30 1 ? ? 9.620 ? ? ? 1 1 1 C38 ? bmse000627 2 30 1 ? ? 9.620 ? ? ? 1 1 1 C40 ? bmse000627 2 31 1 ? ? 117.592 ? ? ? 1 1 1 C42 ? bmse000627 2 31 1 ? ? 117.592 ? ? ? 1 1 1 C43 ? bmse000627 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 ? ? bmse000627 2 2 ? ? bmse000627 2 3 ? ? bmse000627 2 4 ? ? bmse000627 2 5 ? ? bmse000627 2 6 ? ? bmse000627 2 7 ? ? bmse000627 2 8 ? ? bmse000627 2 9 ? ? bmse000627 2 10 ? ? bmse000627 2 11 ? ? bmse000627 2 12 ? ? bmse000627 2 13 ? ? bmse000627 2 14 ? ? bmse000627 2 15 ? ? bmse000627 2 16 ? ? bmse000627 2 17 ? ? bmse000627 2 18 ? ? bmse000627 2 19 ? ? bmse000627 2 20 ? ? bmse000627 2 21 ? ? bmse000627 2 22 ? ? bmse000627 2 23 ? ? bmse000627 2 24 ? ? bmse000627 2 25 ? ? bmse000627 2 26 ? ? bmse000627 2 27 ? ? bmse000627 2 28 ? ? bmse000627 2 29 ? ? bmse000627 2 30 ? ? bmse000627 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 9.591 ? Height bmse000627 2 2 6.463 ? Height bmse000627 2 3 6.420 ? Height bmse000627 2 4 5.979 ? Height bmse000627 2 5 4.530 ? Height bmse000627 2 6 5.884 ? Height bmse000627 2 7 5.372 ? Height bmse000627 2 8 4.435 ? Height bmse000627 2 9 5.758 ? Height bmse000627 2 10 4.103 ? Height bmse000627 2 11 2.947 ? Height bmse000627 2 12 5.283 ? Height bmse000627 2 13 5.861 ? Height bmse000627 2 14 5.593 ? Height bmse000627 2 15 5.377 ? Height bmse000627 2 16 6.288 ? Height bmse000627 2 17 7.052 ? Height bmse000627 2 18 4.893 ? Height bmse000627 2 19 5.132 ? Height bmse000627 2 20 1.752 ? Height bmse000627 2 21 3.916 ? Height bmse000627 2 22 3.741 ? Height bmse000627 2 23 4.172 ? Height bmse000627 2 24 4.469 ? Height bmse000627 2 25 2.579 ? Height bmse000627 2 26 5.548 ? Height bmse000627 2 27 4.724 ? Height bmse000627 2 28 3.340 ? Height bmse000627 2 29 3.569 ? Height bmse000627 2 30 6.348 ? Height bmse000627 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 1 174.441 ? bmse000627 2 2 1 171.824 ? bmse000627 2 3 1 170.891 ? bmse000627 2 4 1 142.469 ? bmse000627 2 5 1 140.860 ? bmse000627 2 6 1 131.977 ? bmse000627 2 7 1 131.218 ? bmse000627 2 8 1 128.684 ? bmse000627 2 9 1 127.930 ? bmse000627 2 10 1 127.877 ? bmse000627 2 11 1 127.594 ? bmse000627 2 12 1 124.632 ? bmse000627 2 13 1 123.963 ? bmse000627 2 14 1 123.717 ? bmse000627 2 15 1 122.860 ? bmse000627 2 16 1 122.724 ? bmse000627 2 17 1 122.558 ? bmse000627 2 18 1 120.275 ? bmse000627 2 19 1 120.055 ? bmse000627 2 20 1 117.598 ? bmse000627 2 21 1 100.540 ? bmse000627 2 22 1 99.637 ? bmse000627 2 23 1 34.711 ? bmse000627 2 24 1 34.667 ? bmse000627 2 25 1 24.143 ? bmse000627 2 26 1 19.741 ? bmse000627 2 27 1 10.008 ? bmse000627 2 28 1 9.774 ? bmse000627 2 29 1 9.759 ? bmse000627 2 30 1 9.648 ? bmse000627 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 bmse000627 _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" ? 28943.5600578871 ? ? bmse000627 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 2 $software_2 ? ? bmse000627 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 3 2 ? ? bmse000627 3 3 ? ? bmse000627 3 4 ? ? bmse000627 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 127.860 ? s bmse000627 3 2 1 127.586 ? s bmse000627 3 3 1 100.529 ? s bmse000627 3 4 1 99.615 ? s bmse000627 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_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 ? ? 127.860 ? ? ? 1 1 1 C41 ? bmse000627 3 1 1 ? ? 127.860 ? ? ? 1 1 1 C39 ? bmse000627 3 2 1 ? ? 127.586 ? ? ? 1 1 1 C41 ? bmse000627 3 2 1 ? ? 127.586 ? ? ? 1 1 1 C39 ? bmse000627 3 3 1 ? ? 100.529 ? ? ? 1 1 1 C26 ? bmse000627 3 3 1 ? ? 100.529 ? ? ? 1 1 1 C27 ? bmse000627 3 4 1 ? ? 99.615 ? ? ? 1 1 1 C26 ? bmse000627 3 4 1 ? ? 99.615 ? ? ? 1 1 1 C27 ? bmse000627 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 bmse000627 _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" ? 28943.5600578871 ? ? bmse000627 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 2 $software_2 ? ? bmse000627 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 4 2 ? ? bmse000627 4 3 ? ? bmse000627 4 4 ? ? bmse000627 4 5 ? ? bmse000627 4 6 ? ? bmse000627 4 7 ? ? bmse000627 4 8 ? ? bmse000627 4 9 ? ? bmse000627 4 10 ? ? bmse000627 4 11 ? ? bmse000627 4 12 ? ? bmse000627 4 13 ? ? bmse000627 4 14 ? ? bmse000627 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 1 127.860 ? positive ? s bmse000627 4 2 1 127.586 ? positive ? s bmse000627 4 3 1 122.561 ? negative ? s bmse000627 4 4 1 117.585 ? negative ? s bmse000627 4 5 1 100.529 ? positive ? s bmse000627 4 6 1 99.317 ? positive ? s bmse000627 4 7 1 34.692 ? negative ? s bmse000627 4 8 1 34.650 ? negative ? s bmse000627 4 9 1 24.116 ? negative ? s bmse000627 4 10 1 19.716 ? negative ? s bmse000627 4 11 1 9.990 ? positive ? s bmse000627 4 12 1 9.744 ? positive ? s bmse000627 4 13 1 9.631 ? positive ? s bmse000627 4 14 1 9.617 ? positive ? s bmse000627 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_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 ? ? 127.860 ? ? ? 1 1 1 C41 ? bmse000627 4 1 1 ? ? 127.860 ? ? ? 1 1 1 C39 ? bmse000627 4 2 1 ? ? 127.586 ? ? ? 1 1 1 C41 ? bmse000627 4 2 1 ? ? 127.586 ? ? ? 1 1 1 C39 ? bmse000627 4 3 1 ? ? 122.561 ? ? ? 1 1 1 C42 ? bmse000627 4 3 1 ? ? 122.561 ? ? ? 1 1 1 C43 ? bmse000627 4 4 1 ? ? 117.585 ? ? ? 1 1 1 C42 ? bmse000627 4 4 1 ? ? 117.585 ? ? ? 1 1 1 C43 ? bmse000627 4 5 1 ? ? 100.529 ? ? ? 1 1 1 C26 ? bmse000627 4 5 1 ? ? 100.529 ? ? ? 1 1 1 C27 ? bmse000627 4 6 1 ? ? 99.317 ? ? ? 1 1 1 C26 ? bmse000627 4 6 1 ? ? 99.317 ? ? ? 1 1 1 C27 ? bmse000627 4 7 1 ? ? 34.692 ? ? ? 1 1 1 C24 ? bmse000627 4 7 1 ? ? 34.692 ? ? ? 1 1 1 C25 ? bmse000627 4 8 1 ? ? 34.650 ? ? ? 1 1 1 C24 ? bmse000627 4 8 1 ? ? 34.650 ? ? ? 1 1 1 C25 ? bmse000627 4 9 1 ? ? 24.116 ? ? ? 1 1 1 C11 ? bmse000627 4 10 1 ? ? 19.716 ? ? ? 1 1 1 C20 ? bmse000627 4 10 1 ? ? 19.716 ? ? ? 1 1 1 C21 ? bmse000627 4 11 1 ? ? 9.990 ? ? ? 1 1 1 C22 ? bmse000627 4 11 1 ? ? 9.990 ? ? ? 1 1 1 C23 ? bmse000627 4 11 1 ? ? 9.990 ? ? ? 1 1 1 C38 ? bmse000627 4 11 1 ? ? 9.990 ? ? ? 1 1 1 C40 ? bmse000627 4 12 1 ? ? 9.744 ? ? ? 1 1 1 C22 ? bmse000627 4 12 1 ? ? 9.744 ? ? ? 1 1 1 C23 ? bmse000627 4 12 1 ? ? 9.744 ? ? ? 1 1 1 C38 ? bmse000627 4 12 1 ? ? 9.744 ? ? ? 1 1 1 C40 ? bmse000627 4 13 1 ? ? 9.631 ? ? ? 1 1 1 C22 ? bmse000627 4 13 1 ? ? 9.631 ? ? ? 1 1 1 C23 ? bmse000627 4 13 1 ? ? 9.631 ? ? ? 1 1 1 C38 ? bmse000627 4 13 1 ? ? 9.631 ? ? ? 1 1 1 C40 ? bmse000627 4 14 1 ? ? 9.617 ? ? ? 1 1 1 C22 ? bmse000627 4 14 1 ? ? 9.617 ? ? ? 1 1 1 C23 ? bmse000627 4 14 1 ? ? 9.617 ? ? ? 1 1 1 C38 ? bmse000627 4 14 1 ? ? 9.617 ? ? ? 1 1 1 C40 ? bmse000627 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000627 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000627 5 2 C 13 "Full C" ? 25141.4204902577 ? ? bmse000627 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 ? ? bmse000627 5 3 $software_3 ? ? bmse000627 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 5 2 ? ? bmse000627 5 3 ? ? bmse000627 5 4 ? ? bmse000627 5 5 ? ? bmse000627 5 6 ? ? bmse000627 5 7 ? ? bmse000627 5 8 ? ? bmse000627 5 9 ? ? bmse000627 5 10 ? ? bmse000627 5 11 ? ? bmse000627 5 12 ? ? bmse000627 5 13 ? ? bmse000627 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.820 ? ? bmse000627 5 1 2 127.678 ? ? bmse000627 5 2 2 6.581 ? ? bmse000627 5 3 2 5.631 ? ? bmse000627 5 4 2 6.212 ? ? bmse000627 5 5 2 5.296 ? ? bmse000627 5 6 2 6.096 ? ? bmse000627 5 7 2 1.936 ? ? bmse000627 5 8 2 3.995 ? ? bmse000627 5 9 2 2.435 ? ? bmse000627 5 10 2 2.164 ? ? bmse000627 5 11 2 1.922 ? ? bmse000627 5 12 2 2.040 ? ? bmse000627 5 13 2 2.002 ? ? bmse000627 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_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 ? ? 6.820 ? ? ? 1 1 1 H73 ? bmse000627 5 1 1 ? ? 6.820 ? ? ? 1 1 1 H69 ? bmse000627 5 1 2 ? ? 127.678 ? ? ? 1 1 1 C41 ? bmse000627 5 1 2 ? ? 127.678 ? ? ? 1 1 1 C39 ? bmse000627 5 2 2 ? ? 6.581 ? ? ? 1 1 1 H73 ? bmse000627 5 2 2 ? ? 6.581 ? ? ? 1 1 1 H69 ? bmse000627 5 2 2 ? ? 126.760 ? ? ? 1 1 1 C41 ? bmse000627 5 2 2 ? ? 126.760 ? ? ? 1 1 1 C39 ? bmse000627 5 3 2 ? ? 5.631 ? ? ? 1 1 1 H76 ? bmse000627 5 3 2 ? ? 5.631 ? ? ? 1 1 1 H77 ? bmse000627 5 3 2 ? ? 5.631 ? ? ? 1 1 1 H78 ? bmse000627 5 3 2 ? ? 5.631 ? ? ? 1 1 1 H79 ? bmse000627 5 3 2 ? ? 122.192 ? ? ? 1 1 1 C42 ? bmse000627 5 3 2 ? ? 122.192 ? ? ? 1 1 1 C43 ? bmse000627 5 4 2 ? ? 6.212 ? ? ? 1 1 1 H76 ? bmse000627 5 4 2 ? ? 6.212 ? ? ? 1 1 1 H77 ? bmse000627 5 4 2 ? ? 6.212 ? ? ? 1 1 1 H78 ? bmse000627 5 4 2 ? ? 6.212 ? ? ? 1 1 1 H79 ? bmse000627 5 4 2 ? ? 117.550 ? ? ? 1 1 1 C42 ? bmse000627 5 4 2 ? ? 117.550 ? ? ? 1 1 1 C43 ? bmse000627 5 5 2 ? ? 5.296 ? ? ? 1 1 1 H76 ? bmse000627 5 5 2 ? ? 5.296 ? ? ? 1 1 1 H77 ? bmse000627 5 5 2 ? ? 5.296 ? ? ? 1 1 1 H78 ? bmse000627 5 5 2 ? ? 5.296 ? ? ? 1 1 1 H79 ? bmse000627 5 5 2 ? ? 117.550 ? ? ? 1 1 1 C42 ? bmse000627 5 5 2 ? ? 117.550 ? ? ? 1 1 1 C43 ? bmse000627 5 6 2 ? ? 6.096 ? ? ? 1 1 1 H63 ? bmse000627 5 6 2 ? ? 6.096 ? ? ? 1 1 1 H62 ? bmse000627 5 6 2 ? ? 100.105 ? ? ? 1 1 1 C26 ? bmse000627 5 6 2 ? ? 100.105 ? ? ? 1 1 1 C27 ? bmse000627 5 7 2 ? ? 1.936 ? ? ? 1 1 1 H58 ? bmse000627 5 7 2 ? ? 1.936 ? ? ? 1 1 1 H59 ? bmse000627 5 7 2 ? ? 1.936 ? ? ? 1 1 1 H60 ? bmse000627 5 7 2 ? ? 1.936 ? ? ? 1 1 1 H61 ? bmse000627 5 7 2 ? ? 34.611 ? ? ? 1 1 1 C24 ? bmse000627 5 7 2 ? ? 34.611 ? ? ? 1 1 1 C25 ? bmse000627 5 8 2 ? ? 3.995 ? ? ? 1 1 1 H44 ? bmse000627 5 8 2 ? ? 3.995 ? ? ? 1 1 1 H45 ? bmse000627 5 8 2 ? ? 23.854 ? ? ? 1 1 1 C11 ? bmse000627 5 9 2 ? ? 2.435 ? ? ? 1 1 1 H48 ? bmse000627 5 9 2 ? ? 2.435 ? ? ? 1 1 1 H49 ? bmse000627 5 9 2 ? ? 2.435 ? ? ? 1 1 1 H50 ? bmse000627 5 9 2 ? ? 2.435 ? ? ? 1 1 1 H51 ? bmse000627 5 9 2 ? ? 19.170 ? ? ? 1 1 1 C20 ? bmse000627 5 9 2 ? ? 19.170 ? ? ? 1 1 1 C21 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H52 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H53 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H54 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H55 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H56 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H57 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H66 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H67 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H68 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H70 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H71 ? bmse000627 5 10 2 ? ? 2.164 ? ? ? 1 1 1 H72 ? bmse000627 5 10 2 ? ? 9.650 ? ? ? 1 1 1 C22 ? bmse000627 5 10 2 ? ? 9.650 ? ? ? 1 1 1 C23 ? bmse000627 5 10 2 ? ? 9.650 ? ? ? 1 1 1 C38 ? bmse000627 5 10 2 ? ? 9.650 ? ? ? 1 1 1 C40 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H52 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H53 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H54 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H55 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H56 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H57 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H66 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H67 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H68 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H70 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H71 ? bmse000627 5 11 2 ? ? 1.922 ? ? ? 1 1 1 H72 ? bmse000627 5 11 2 ? ? 9.701 ? ? ? 1 1 1 C22 ? bmse000627 5 11 2 ? ? 9.701 ? ? ? 1 1 1 C23 ? bmse000627 5 11 2 ? ? 9.701 ? ? ? 1 1 1 C38 ? bmse000627 5 11 2 ? ? 9.701 ? ? ? 1 1 1 C40 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H52 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H53 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H54 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H55 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H56 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H57 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H66 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H67 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H68 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H70 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H71 ? bmse000627 5 12 2 ? ? 2.040 ? ? ? 1 1 1 H72 ? bmse000627 5 12 2 ? ? 9.013 ? ? ? 1 1 1 C22 ? bmse000627 5 12 2 ? ? 9.013 ? ? ? 1 1 1 C23 ? bmse000627 5 12 2 ? ? 9.013 ? ? ? 1 1 1 C38 ? bmse000627 5 12 2 ? ? 9.013 ? ? ? 1 1 1 C40 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H52 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H53 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H54 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H55 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H56 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H57 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H66 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H67 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H68 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H70 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H71 ? bmse000627 5 13 2 ? ? 2.002 ? ? ? 1 1 1 H72 ? bmse000627 5 13 2 ? ? 9.013 ? ? ? 1 1 1 C22 ? bmse000627 5 13 2 ? ? 9.013 ? ? ? 1 1 1 C23 ? bmse000627 5 13 2 ? ? 9.013 ? ? ? 1 1 1 C38 ? bmse000627 5 13 2 ? ? 9.013 ? ? ? 1 1 1 C40 ? bmse000627 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000627 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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" ? 7002.80112044818 ? ? bmse000627 6 2 C 13 "Full C" ? 31421.8381775334 ? ? bmse000627 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 ? ? bmse000627 6 3 $software_3 ? ? bmse000627 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000627 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.988 ? ? bmse000627 6 1 2 131.439 ? ? bmse000627 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_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 ? ? 3.988 ? ? ? 1 1 1 H44 ? bmse000627 6 1 1 ? ? 3.988 ? ? ? 1 1 1 H45 ? bmse000627 6 1 2 ? ? 131.439 ? ? ? 1 1 1 C12 ? bmse000627 6 1 2 ? ? 131.439 ? ? ? 1 1 1 C13 ? bmse000627 6 stop_ save_