data_bmse000510 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000510 _Entry.Title ergocalciferol _Entry.Version_type update _Entry.Submission_date 2008-08-04 _Entry.Accession_date 2008-08-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-08-04 _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 ergocalciferol 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 ? ? bmse000510 2 Mark Anderson E. ? bmse000510 3 John Markley L. ? bmse000510 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 bmse000510 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000510 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 28 bmse000510 "1H chemical shifts" 43 bmse000510 "1H chemical shifts" 43 bmse000510 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-08-04 2008-08-04 original BMRB "Original spectra from MMC" bmse000510 2 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000510 3 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000510 4 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000510 5 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000510 6 2009-01-06 2009-01-06 update Author "13C transition lists, 1H transition lists, Assignments by Francisca Jofre" bmse000510 7 2009-06-05 2009-06-05 update Author "Updated data with new 13C reference" bmse000510 8 2009-06-18 2009-06-18 update Author "removed previous assignments," bmse000510 9 2009-06-18 2009-06-18 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000510 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000510 11 2010-02-12 2010-02-12 update Author "updated peak lists and data because of new referencing" bmse000510 12 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000510 13 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000510 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000510 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000510 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000510 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000510 18 2011-09-21 2011-09-21 update BMRB "Standardized Experiment_file data paths" bmse000510 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000510 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000510 21 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165291 to database loop" bmse000510 22 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000510 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000510 _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. ? bmse000510 1 2 T. Barrett T. ? ? bmse000510 1 3 D. Benson D. A. ? bmse000510 1 4 S. Bryant S. H. ? bmse000510 1 5 K. Canese K. ? ? bmse000510 1 6 V. Chetvenin V. ? ? bmse000510 1 7 D. Church D. M. ? bmse000510 1 8 M. DiCuccio M. ? ? bmse000510 1 9 R. Edgar R. ? ? bmse000510 1 10 S. Federhen S. ? ? bmse000510 1 11 L. Geer L. Y. ? bmse000510 1 12 W. Helmberg W. ? ? bmse000510 1 13 Y. Kapustin Y. ? ? bmse000510 1 14 D. Kenton D. L. ? bmse000510 1 15 O. Khovayko O. ? ? bmse000510 1 16 D. Lipman D. J. ? bmse000510 1 17 T. Madden T. L. ? bmse000510 1 18 D. Maglott D. R. ? bmse000510 1 19 J. Ostell J. ? ? bmse000510 1 20 K. Pruitt K. D. ? bmse000510 1 21 G. Schuler G. D. ? bmse000510 1 22 L. Schriml L. M. ? bmse000510 1 23 E. Sequeira E. ? ? bmse000510 1 24 S. Sherry S. T. ? bmse000510 1 25 K. Sirotkin K. ? ? bmse000510 1 26 A. Souvorov A. ? ? bmse000510 1 27 G. Starchenko G. ? ? bmse000510 1 28 T. Suzek T. O. ? bmse000510 1 29 R. Tatusov R. ? ? bmse000510 1 30 T. Tatusova T. A. ? bmse000510 1 31 L. Bagner L. ? ? bmse000510 1 32 E. Yaschenko E. ? ? bmse000510 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000510 _Assembly.ID 1 _Assembly.Name ergocalciferol _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 ergocalciferol 1 $ergocalciferol yes native no no ? ? ? bmse000510 1 stop_ save_ save_ergocalciferol _Entity.Sf_category entity _Entity.Sf_framecode ergocalciferol _Entity.Entry_ID bmse000510 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name ergocalciferol _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 bmse000510 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 bmse000510 _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 $ergocalciferol . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000510 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 bmse000510 _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 $ergocalciferol . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000510 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000510 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name ergocalciferol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000510 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C28 H44 O' _Chem_comp.Formula_weight 396.64836 _Chem_comp.Formula_mono_iso_wt_nat 396.3392160345 _Chem_comp.Formula_mono_iso_wt_13C 424.4331514929 _Chem_comp.Formula_mono_iso_wt_15N 396.3392160345 _Chem_comp.Formula_mono_iso_wt_13C_15N 424.4331514929 _Chem_comp.Image_file_name standards/ergocalciferol/lit/5280793.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/ergocalciferol/lit/5280793.mol _Chem_comp.Struct_file_format ? _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 Sterogyl synonym bmse000510 1 Ergocalciferol synonym bmse000510 1 Deltalin synonym bmse000510 1 Diactol synonym bmse000510 1 "Vitamin D2" synonym bmse000510 1 "Synthetic Vitamin D" synonym bmse000510 1 Novovitamin-D synonym bmse000510 1 Vio-D synonym bmse000510 1 Radsterin synonym bmse000510 1 Haliver synonym bmse000510 1 D-Arthin synonym bmse000510 1 viosterol synonym bmse000510 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol ; synonym bmse000510 1 D-Tracetten synonym bmse000510 1 ercalciol synonym bmse000510 1 "Oleovitamin D2" synonym bmse000510 1 HI-Deratol synonym bmse000510 1 "oleovitamin D2" synonym bmse000510 1 (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1 Radiostol synonym bmse000510 1 Ertron synonym bmse000510 1 Condocaps synonym bmse000510 1 Dee-Ronal synonym bmse000510 1 Condol synonym bmse000510 1 9,10-Secoergosta-5,7,10(19),22-tetraen-3-beta-ol synonym bmse000510 1 Geltabs synonym bmse000510 1 "Divit urto" synonym bmse000510 1 Crystallina synonym bmse000510 1 Hyperkil synonym bmse000510 1 Deratol synonym bmse000510 1 "Irradiated ergosta-5,7,22-trien-3-beta-ol" synonym bmse000510 1 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol synonym bmse000510 1 Vigantol synonym bmse000510 1 "Irradiated ergosterol" synonym bmse000510 1 "Mina D2" synonym bmse000510 1 Dee-Ron synonym bmse000510 1 "De-rat concentrate" synonym bmse000510 1 Calciferolum synonym bmse000510 1 Fortodyl synonym bmse000510 1 Rodinec synonym bmse000510 1 Detalup synonym bmse000510 1 "Calciferon 2" synonym bmse000510 1 Daral synonym bmse000510 1 Mulsiferol synonym bmse000510 1 Vitavel-D synonym bmse000510 1 Ostelin synonym bmse000510 1 Ergorone synonym bmse000510 1 "Geltabs Vitamin D" synonym bmse000510 1 "Ergosterol irradiated" synonym bmse000510 1 9,10-Seco(5Z,7E,22E)-5,7,10(19),22-ergostatetraen-3-ol synonym bmse000510 1 "9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3.beta.,5Z,7E,22E)-" synonym bmse000510 1 Drisdol synonym bmse000510 1 Doral synonym bmse000510 1 (5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1 Infron synonym bmse000510 1 Ercalciol synonym bmse000510 1 Dee-Roual synonym bmse000510 1 Viosterol synonym bmse000510 1 Decaps synonym bmse000510 1 "Vitamin- D2" synonym bmse000510 1 "(+)-Vitamin D2" synonym bmse000510 1 "9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3beta,5Z,7E,22E)-" synonym bmse000510 1 Metadee synonym bmse000510 1 "activated ergosterol" synonym bmse000510 1 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol synonym bmse000510 1 Mykostin synonym bmse000510 1 "Ergocalciferolum [INN-Latin]" synonym bmse000510 1 Shock-ferol synonym bmse000510 1 Davitin synonym bmse000510 1 "Ergocalciferol-Water Soluble" synonym bmse000510 1 (3-beta,5Z,7E,22E)-9,10-Secoergosta-5,7,10,(19),22-tetraen-3-ol synonym bmse000510 1 Dee-Osterol synonym bmse000510 1 "VITAMIN D2" synonym bmse000510 1 "Rodine C" synonym bmse000510 1 calciferol synonym bmse000510 1 "Sorex C.R." synonym bmse000510 1 Calciferol synonym bmse000510 1 "Activated ergosterol" synonym bmse000510 1 ; Cycloheanol, 4-methylene-3-(2-(tetrahydro-7a-methyl-1-(1,4,5-trimethyl-2-hexenyl)-4(3aH)-indanylidene)ethylidene)- ; synonym bmse000510 1 Buco-D synonym bmse000510 1 (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol synonym bmse000510 1 "Davitamon D" synonym bmse000510 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 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol ; PUBCHEM_IUPAC_NAME bmse000510 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000510 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000510 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol ; PUBCHEM_IUPAC_CAS_NAME bmse000510 1 ; (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000510 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C bmse000510 1 isomeric CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C bmse000510 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 2.0000 -4.8465 bmse000510 1 C2 C ? ? ? ? 5.4641 1.1535 bmse000510 1 C3 C ? ? ? ? 6.4103 1.4582 bmse000510 1 C4 C ? ? ? ? 5.4641 0.1535 bmse000510 1 C5 C ? ? ? ? 6.9939 0.6535 bmse000510 1 C6 C ? ? ? ? 6.4103 -0.1512 bmse000510 1 C7 C ? ? ? ? 4.5981 1.6535 bmse000510 1 C8 C ? ? ? ? 6.7210 2.4087 bmse000510 1 C9 C ? ? ? ? 4.5981 -0.3465 bmse000510 1 C10 C ? ? ? ? 5.4641 2.1535 bmse000510 1 C11 C ? ? ? ? 3.7321 1.1535 bmse000510 1 C12 C ? ? ? ? 3.7321 0.1535 bmse000510 1 C13 C ? ? ? ? 6.0531 3.1530 bmse000510 1 C14 C ? ? ? ? 7.6995 2.6150 bmse000510 1 C15 C ? ? ? ? 4.5981 -1.3465 bmse000510 1 C16 C ? ? ? ? 8.0102 3.5655 bmse000510 1 C17 C ? ? ? ? 3.7321 -1.8465 bmse000510 1 C18 C ? ? ? ? 8.9887 3.7717 bmse000510 1 C19 C ? ? ? ? 3.7321 -2.8465 bmse000510 1 C20 C ? ? ? ? 9.2993 4.7222 bmse000510 1 C21 C ? ? ? ? 2.8660 -3.3465 bmse000510 1 C22 C ? ? ? ? 9.6565 3.0274 bmse000510 1 C23 C ? ? ? ? 4.5981 -3.3465 bmse000510 1 C24 C ? ? ? ? 2.8660 -4.3465 bmse000510 1 C25 C ? ? ? ? 4.5981 -4.3465 bmse000510 1 C26 C ? ? ? ? 3.7321 -4.8465 bmse000510 1 C27 C ? ? ? ? 8.6315 5.4665 bmse000510 1 C28 C ? ? ? ? 10.2778 4.9284 bmse000510 1 C29 C ? ? ? ? 5.4641 -2.8465 bmse000510 1 H30 H ? ? ? ? 7.2006 1.5823 bmse000510 1 H31 H ? ? ? ? 5.5488 -0.6420 bmse000510 1 H32 H ? ? ? ? 7.4548 1.0682 bmse000510 1 H33 H ? ? ? ? 7.4548 0.2388 bmse000510 1 H34 H ? ? ? ? 6.1593 -0.7182 bmse000510 1 H35 H ? ? ? ? 6.9477 -0.4605 bmse000510 1 H36 H ? ? ? ? 4.9966 2.1284 bmse000510 1 H37 H ? ? ? ? 4.1995 2.1284 bmse000510 1 H38 H ? ? ? ? 6.1143 2.2809 bmse000510 1 H39 H ? ? ? ? 6.0841 2.1535 bmse000510 1 H40 H ? ? ? ? 5.4641 2.7735 bmse000510 1 H41 H ? ? ? ? 4.8441 2.1535 bmse000510 1 H42 H ? ? ? ? 3.1215 1.0458 bmse000510 1 H43 H ? ? ? ? 3.5200 1.7361 bmse000510 1 H44 H ? ? ? ? 3.5200 -0.4291 bmse000510 1 H45 H ? ? ? ? 3.1215 0.2611 bmse000510 1 H46 H ? ? ? ? 5.5917 2.7390 bmse000510 1 H47 H ? ? ? ? 5.6391 3.6145 bmse000510 1 H48 H ? ? ? ? 6.5146 3.5671 bmse000510 1 H49 H ? ? ? ? 8.1136 2.1535 bmse000510 1 H50 H ? ? ? ? 5.1350 -1.6565 bmse000510 1 H51 H ? ? ? ? 7.5961 4.0269 bmse000510 1 H52 H ? ? ? ? 3.1951 -1.5365 bmse000510 1 H53 H ? ? ? ? 8.7960 3.1824 bmse000510 1 H54 H ? ? ? ? 9.4919 5.3115 bmse000510 1 H55 H ? ? ? ? 2.6540 -2.7639 bmse000510 1 H56 H ? ? ? ? 2.2554 -3.4542 bmse000510 1 H57 H ? ? ? ? 10.1180 3.4415 bmse000510 1 H58 H ? ? ? ? 10.0706 2.5659 bmse000510 1 H59 H ? ? ? ? 9.1950 2.6133 bmse000510 1 H60 H ? ? ? ? 2.8660 -4.9665 bmse000510 1 H61 H ? ? ? ? 4.8101 -4.9291 bmse000510 1 H62 H ? ? ? ? 5.2087 -4.2389 bmse000510 1 H63 H ? ? ? ? 3.3335 -5.3215 bmse000510 1 H64 H ? ? ? ? 4.1306 -5.3215 bmse000510 1 H65 H ? ? ? ? 8.1700 5.0525 bmse000510 1 H66 H ? ? ? ? 8.2174 5.9280 bmse000510 1 H67 H ? ? ? ? 9.0929 5.8806 bmse000510 1 H68 H ? ? ? ? 10.1500 5.5351 bmse000510 1 H69 H ? ? ? ? 10.8845 5.0563 bmse000510 1 H70 H ? ? ? ? 10.4057 4.3218 bmse000510 1 H71 H ? ? ? ? 5.4641 -2.2265 bmse000510 1 H72 H ? ? ? ? 6.0010 -3.1565 bmse000510 1 H73 H ? ? ? ? 2.0000 -5.4665 bmse000510 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 BMRB bmse000510 1 C2 C2 BMRB bmse000510 1 C3 C3 BMRB bmse000510 1 C4 C4 BMRB bmse000510 1 C5 C5 BMRB bmse000510 1 C6 C6 BMRB bmse000510 1 C7 C7 BMRB bmse000510 1 C8 C8 BMRB bmse000510 1 C9 C9 BMRB bmse000510 1 C10 C10 BMRB bmse000510 1 C11 C11 BMRB bmse000510 1 C12 C12 BMRB bmse000510 1 C13 C13 BMRB bmse000510 1 C14 C14 BMRB bmse000510 1 C15 C15 BMRB bmse000510 1 C16 C16 BMRB bmse000510 1 C17 C17 BMRB bmse000510 1 C18 C18 BMRB bmse000510 1 C19 C19 BMRB bmse000510 1 C20 C20 BMRB bmse000510 1 C21 C21 BMRB bmse000510 1 C22 C22 BMRB bmse000510 1 C23 C23 BMRB bmse000510 1 C24 C24 BMRB bmse000510 1 C25 C25 BMRB bmse000510 1 C26 C26 BMRB bmse000510 1 C27 C27 BMRB bmse000510 1 C28 C28 BMRB bmse000510 1 C29 C29 BMRB bmse000510 1 H30 H30 BMRB bmse000510 1 H31 H31 BMRB bmse000510 1 H32 H32 BMRB bmse000510 1 H33 H33 BMRB bmse000510 1 H34 H34 BMRB bmse000510 1 H35 H35 BMRB bmse000510 1 H36 H36 BMRB bmse000510 1 H37 H37 BMRB bmse000510 1 H38 H38 BMRB bmse000510 1 H39 H39 BMRB bmse000510 1 H40 H40 BMRB bmse000510 1 H41 H41 BMRB bmse000510 1 H42 H42 BMRB bmse000510 1 H43 H43 BMRB bmse000510 1 H44 H44 BMRB bmse000510 1 H45 H45 BMRB bmse000510 1 H46 H46 BMRB bmse000510 1 H47 H47 BMRB bmse000510 1 H48 H48 BMRB bmse000510 1 H49 H49 BMRB bmse000510 1 H50 H50 BMRB bmse000510 1 H51 H51 BMRB bmse000510 1 H52 H52 BMRB bmse000510 1 H53 H53 BMRB bmse000510 1 H54 H54 BMRB bmse000510 1 H55 H55 BMRB bmse000510 1 H56 H56 BMRB bmse000510 1 H57 H57 BMRB bmse000510 1 H58 H58 BMRB bmse000510 1 H59 H59 BMRB bmse000510 1 H60 H60 BMRB bmse000510 1 H61 H61 BMRB bmse000510 1 H62 H62 BMRB bmse000510 1 H63 H63 BMRB bmse000510 1 H64 H64 BMRB bmse000510 1 H65 H65 BMRB bmse000510 1 H66 H66 BMRB bmse000510 1 H67 H67 BMRB bmse000510 1 H68 H68 BMRB bmse000510 1 H69 H69 BMRB bmse000510 1 H70 H70 BMRB bmse000510 1 H71 H71 BMRB bmse000510 1 H72 H72 BMRB bmse000510 1 H73 H73 BMRB bmse000510 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 C24 O1 ? bmse000510 1 2 covalent SING O1 H73 ? bmse000510 1 3 covalent SING C2 C3 ? bmse000510 1 4 covalent SING C2 C4 ? bmse000510 1 5 covalent SING C2 C7 ? bmse000510 1 6 covalent SING C2 C10 ? bmse000510 1 7 covalent SING C3 C5 ? bmse000510 1 8 covalent SING C3 C8 ? bmse000510 1 9 covalent SING C3 H30 ? bmse000510 1 10 covalent SING C4 C6 ? bmse000510 1 11 covalent SING C4 C9 ? bmse000510 1 12 covalent SING C4 H31 ? bmse000510 1 13 covalent SING C5 C6 ? bmse000510 1 14 covalent SING C5 H32 ? bmse000510 1 15 covalent SING C5 H33 ? bmse000510 1 16 covalent SING C6 H34 ? bmse000510 1 17 covalent SING C6 H35 ? bmse000510 1 18 covalent SING C7 C11 ? bmse000510 1 19 covalent SING C7 H36 ? bmse000510 1 20 covalent SING C7 H37 ? bmse000510 1 21 covalent SING C8 C13 ? bmse000510 1 22 covalent SING C8 C14 ? bmse000510 1 23 covalent SING C8 H38 ? bmse000510 1 24 covalent SING C9 C12 ? bmse000510 1 25 covalent DOUB C9 C15 ? bmse000510 1 26 covalent SING C10 H39 ? bmse000510 1 27 covalent SING C10 H40 ? bmse000510 1 28 covalent SING C10 H41 ? bmse000510 1 29 covalent SING C11 C12 ? bmse000510 1 30 covalent SING C11 H42 ? bmse000510 1 31 covalent SING C11 H43 ? bmse000510 1 32 covalent SING C12 H44 ? bmse000510 1 33 covalent SING C12 H45 ? bmse000510 1 34 covalent SING C13 H46 ? bmse000510 1 35 covalent SING C13 H47 ? bmse000510 1 36 covalent SING C13 H48 ? bmse000510 1 37 covalent DOUB C14 C16 ? bmse000510 1 38 covalent SING C14 H49 ? bmse000510 1 39 covalent SING C15 C17 ? bmse000510 1 40 covalent SING C15 H50 ? bmse000510 1 41 covalent SING C16 C18 ? bmse000510 1 42 covalent SING C16 H51 ? bmse000510 1 43 covalent DOUB C17 C19 ? bmse000510 1 44 covalent SING C17 H52 ? bmse000510 1 45 covalent SING C18 C20 ? bmse000510 1 46 covalent SING C18 C22 ? bmse000510 1 47 covalent SING C18 H53 ? bmse000510 1 48 covalent SING C19 C21 ? bmse000510 1 49 covalent SING C19 C23 ? bmse000510 1 50 covalent SING C20 C27 ? bmse000510 1 51 covalent SING C20 C28 ? bmse000510 1 52 covalent SING C20 H54 ? bmse000510 1 53 covalent SING C21 C24 ? bmse000510 1 54 covalent SING C21 H55 ? bmse000510 1 55 covalent SING C21 H56 ? bmse000510 1 56 covalent SING C22 H57 ? bmse000510 1 57 covalent SING C22 H58 ? bmse000510 1 58 covalent SING C22 H59 ? bmse000510 1 59 covalent SING C23 C25 ? bmse000510 1 60 covalent DOUB C23 C29 ? bmse000510 1 61 covalent SING C24 C26 ? bmse000510 1 62 covalent SING C24 H60 ? bmse000510 1 63 covalent SING C25 C26 ? bmse000510 1 64 covalent SING C25 H61 ? bmse000510 1 65 covalent SING C25 H62 ? bmse000510 1 66 covalent SING C26 H63 ? bmse000510 1 67 covalent SING C26 H64 ? bmse000510 1 68 covalent SING C27 H65 ? bmse000510 1 69 covalent SING C27 H66 ? bmse000510 1 70 covalent SING C27 H67 ? bmse000510 1 71 covalent SING C28 H68 ? bmse000510 1 72 covalent SING C28 H69 ? bmse000510 1 73 covalent SING C28 H70 ? bmse000510 1 74 covalent SING C29 H71 ? bmse000510 1 75 covalent SING C29 H72 ? bmse000510 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 85165291 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 5280793 cid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 48253673 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 634974 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 46505053 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 11533208 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 12490565 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 48413365 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 10321530 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 24894344 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 4266385 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 148528 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 39289817 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no PubChem 24894665 sid ? ergocalciferol ? "matching entry" ? bmse000510 1 no "CAS Registry" 8017-28-5 "registry number" ? ergocalciferol ? "matching entry" ? bmse000510 1 no "CAS Registry" 50-14-6 "registry number" ? ergocalciferol ? "matching entry" ? bmse000510 1 no "CAS Registry" 31316-19-5 "registry number" ? ergocalciferol ? "matching entry" ? bmse000510 1 no "CAS Registry" 7489-18-1 "registry number" ? ergocalciferol ? "matching entry" ? bmse000510 1 no Sigma-Aldrich E8014_SIGMA ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no ChemBank BSPBio_000380 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no ChEBI CHEBI:28934 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no HSDB 819 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no ChemIDplus 000050146 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no ChemSpider 4444351 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no EINECS 200-014-9 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no NIAID 088693 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no "EPA DSSTox" 20233 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no LipidMAPS LMST03010001 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no ZINC ZINC04629876 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no PDSP Prestwick_554 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no DrugBank DB00153 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 yes MMCD cq_03038 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 yes MDL MFCD00166988 ? ? ergocalciferol ? "matching entry" ? bmse000510 1 no PDB D2V "Chemical Component" ? ergocalciferol ? "matching entry" ? bmse000510 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 bmse000510 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000510 _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 ergocalciferol "natural abundance" 1 $ergocalciferol ? Solute Saturated ? ? 1 ? Sigma ergocalciferol n/a bmse000510 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000510 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000510 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 bmse000510 _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 bmse000510 1 temperature 298 ? K bmse000510 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000510 _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" ? ? bmse000510 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000510 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000510 _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" ? ? bmse000510 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000510 2 Processing bmse000510 2 "Data analysis" bmse000510 2 "Peak picking" bmse000510 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000510 _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" ? ? bmse000510 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000510 3 "Peak picking" bmse000510 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000510 _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." ? ? bmse000510 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000510 4 "Peak picking" bmse000510 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000510 _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 bmse000510 _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 ? ? bmse000510 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000510 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/ergocalciferol/nmr/bmse000510/1H/* "Time-domain (raw spectral data)" ? bmse000510 1 1 standards/ergocalciferol/nmr/bmse000510/spectra_png/1H.png "Spectral image" ? bmse000510 1 2 standards/ergocalciferol/nmr/bmse000510/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000510 1 2 standards/ergocalciferol/nmr/bmse000510/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000510 1 3 standards/ergocalciferol/nmr/bmse000510/13C/* "Time-domain (raw spectral data)" ? bmse000510 1 3 standards/ergocalciferol/nmr/bmse000510/spectra_png/13C.png "Spectral image" ? bmse000510 1 4 standards/ergocalciferol/nmr/bmse000510/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000510 1 4 standards/ergocalciferol/nmr/bmse000510/spectra_png/DEPT_90.png "Spectral image" ? bmse000510 1 5 standards/ergocalciferol/nmr/bmse000510/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000510 1 5 standards/ergocalciferol/nmr/bmse000510/spectra_png/DEPT_135.png "Spectral image" ? bmse000510 1 6 standards/ergocalciferol/nmr/bmse000510/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000510 1 6 standards/ergocalciferol/nmr/bmse000510/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000510 1 7 standards/ergocalciferol/nmr/bmse000510/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000510 1 7 standards/ergocalciferol/nmr/bmse000510/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000510 1 8 standards/ergocalciferol/nmr/bmse000510/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000510 1 8 standards/ergocalciferol/nmr/bmse000510/spectra_png/HH_COSY.png "Spectral image" ? bmse000510 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 bmse000510 _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 ? ? ? bmse000510 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000510 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 bmse000510 _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 bmse000510 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000510 1 3 "1D 13C" 1 $sample_1 bmse000510 1 4 "1D DEPT90" 1 $sample_1 bmse000510 1 5 "1D DEPT135" 1 $sample_1 bmse000510 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000510 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000510 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000510 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 ? ? bmse000510 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 45.750 ? ? 1 ? ? ? C2 ? bmse000510 1 2 1 1 1 C3 C 13 56.421 ? ? 4 ? ? ? C3 ? bmse000510 1 3 1 1 1 C4 C 13 56.421 ? ? 4 ? ? ? C4 ? bmse000510 1 4 1 1 1 C5 C 13 28.998 ? ? 4 ? ? ? C5 ? bmse000510 1 5 1 1 1 C6 C 13 27.784 ? ? 4 ? ? ? C6 ? bmse000510 1 6 1 1 1 C7 C 13 23.000 ? ? 4 ? ? ? C7 ? bmse000510 1 7 1 1 1 C8 C 13 40.397 ? ? 4 ? ? ? C8 ? bmse000510 1 8 1 1 1 C9 C 13 142.236 ? ? 1 ? ? ? C9 ? bmse000510 1 9 1 1 1 C10 C 13 12.253 ? ? 1 ? ? ? C10 ? bmse000510 1 10 1 1 1 C11 C 13 561.000 ? ? 4 ? ? ? C11 ? bmse000510 1 11 1 1 1 C12 C 13 22.218 ? ? 4 ? ? ? C12 ? bmse000510 1 12 1 1 1 C13 C 13 21.101 ? ? 1 ? ? ? C13 ? bmse000510 1 13 1 1 1 C14 C 13 135.603 ? ? 1 ? ? ? C14 ? bmse000510 1 14 1 1 1 C15 C 13 117.495 ? ? 1 ? ? ? C15 ? bmse000510 1 15 1 1 1 C16 C 13 131.933 ? ? 1 ? ? ? C16 ? bmse000510 1 16 1 1 1 C17 C 13 122.438 ? ? 1 ? ? ? C17 ? bmse000510 1 17 1 1 1 C18 C 13 42.798 ? ? 1 ? ? ? C18 ? bmse000510 1 18 1 1 1 C19 C 13 135.042 ? ? 1 ? ? ? C19 ? bmse000510 1 19 1 1 1 C20 C 13 33.093 ? ? 1 ? ? ? C20 ? bmse000510 1 20 1 1 1 C21 C 13 45.877 ? ? 1 ? ? ? C21 ? bmse000510 1 21 1 1 1 C22 C 13 17.577 ? ? 1 ? ? ? C22 ? bmse000510 1 22 1 1 1 C23 C 13 145.041 ? ? 1 ? ? ? C23 ? bmse000510 1 23 1 1 1 C24 C 13 69.196 ? ? 1 ? ? ? C24 ? bmse000510 1 24 1 1 1 C25 C 13 31.913 ? ? 1 ? ? ? C25 ? bmse000510 1 25 1 1 1 C26 C 13 35.123 ? ? 1 ? ? ? C26 ? bmse000510 1 26 1 1 1 C27 C 13 19.950 ? ? 2 ? ? ? C27 ? bmse000510 1 27 1 1 1 C28 C 13 19.637 ? ? 2 ? ? ? C28 ? bmse000510 1 28 1 1 1 C29 C 13 112.418 ? ? 1 ? ? ? C29 ? bmse000510 1 29 1 1 1 H30 H 1 1.917 ? ? 4 ? ? ? H30 ? bmse000510 1 30 1 1 1 H31 H 1 1.683 ? ? 4 ? ? ? H31 ? bmse000510 1 31 1 1 1 H32 H 1 1.491 ? ? 4 ? ? ? H32 ? bmse000510 1 32 1 1 1 H33 H 1 1.294 ? ? 4 ? ? ? H33 ? bmse000510 1 33 1 1 1 H34 H 1 1.917 ? ? 4 ? ? ? H34 ? bmse000510 1 34 1 1 1 H35 H 1 1.683 ? ? 4 ? ? ? H35 ? bmse000510 1 35 1 1 1 H36 H 1 1.491 ? ? 4 ? ? ? H36 ? bmse000510 1 36 1 1 1 H37 H 1 1.294 ? ? 4 ? ? ? H37 ? bmse000510 1 37 1 1 1 H38 H 1 1.917 ? ? 4 ? ? ? H38 ? bmse000510 1 38 1 1 1 H39 H 1 0.553 ? ? 1 ? ? ? H39 ? bmse000510 1 39 1 1 1 H40 H 1 0.553 ? ? 1 ? ? ? H40 ? bmse000510 1 40 1 1 1 H41 H 1 0.553 ? ? 1 ? ? ? H41 ? bmse000510 1 41 1 1 1 H42 H 1 1.683 ? ? 4 ? ? ? H42 ? bmse000510 1 42 1 1 1 H43 H 1 1.491 ? ? 4 ? ? ? H43 ? bmse000510 1 43 1 1 1 H44 H 1 1.294 ? ? 4 ? ? ? H44 ? bmse000510 1 44 1 1 1 H45 H 1 1.917 ? ? 4 ? ? ? H45 ? bmse000510 1 45 1 1 1 H46 H 1 1.016 ? ? 1 ? ? ? H46 ? bmse000510 1 46 1 1 1 H47 H 1 1.016 ? ? 1 ? ? ? H47 ? bmse000510 1 47 1 1 1 H48 H 1 1.016 ? ? 1 ? ? ? H48 ? bmse000510 1 48 1 1 1 H49 H 1 5.190 ? ? 4 ? ? ? H49 ? bmse000510 1 49 1 1 1 H50 H 1 6.028 ? ? 1 ? ? ? H50 ? bmse000510 1 50 1 1 1 H51 H 1 5.190 ? ? 4 ? ? ? H51 ? bmse000510 1 51 1 1 1 H52 H 1 6.231 ? ? 1 ? ? ? H52 ? bmse000510 1 52 1 1 1 H53 H 1 1.683 ? ? 4 ? ? ? H53 ? bmse000510 1 53 1 1 1 H54 H 1 1.491 ? ? 4 ? ? ? H54 ? bmse000510 1 54 1 1 1 H55 H 1 2.570 ? ? 2 ? ? ? H55 ? bmse000510 1 55 1 1 1 H56 H 1 2.283 ? ? 2 ? ? ? H56 ? bmse000510 1 56 1 1 1 H57 H 1 0.912 ? ? 1 ? ? ? H57 ? bmse000510 1 57 1 1 1 H58 H 1 0.912 ? ? 1 ? ? ? H58 ? bmse000510 1 58 1 1 1 H59 H 1 0.912 ? ? 1 ? ? ? H59 ? bmse000510 1 59 1 1 1 H60 H 1 3.946 ? ? 1 ? ? ? H60 ? bmse000510 1 60 1 1 1 H61 H 1 2.395 ? ? 2 ? ? ? H61 ? bmse000510 1 61 1 1 1 H62 H 1 2.174 ? ? 2 ? ? ? H62 ? bmse000510 1 62 1 1 1 H63 H 1 1.294 ? ? 4 ? ? ? H63 ? bmse000510 1 63 1 1 1 H64 H 1 1.917 ? ? 4 ? ? ? H64 ? bmse000510 1 64 1 1 1 H65 H 1 0.827 ? ? 1 ? ? ? H65 ? bmse000510 1 65 1 1 1 H66 H 1 0.827 ? ? 1 ? ? ? H66 ? bmse000510 1 66 1 1 1 H67 H 1 0.827 ? ? 1 ? ? ? H67 ? bmse000510 1 67 1 1 1 H68 H 1 0.827 ? ? 1 ? ? ? H68 ? bmse000510 1 68 1 1 1 H69 H 1 0.827 ? ? 1 ? ? ? H69 ? bmse000510 1 69 1 1 1 H70 H 1 0.827 ? ? 1 ? ? ? H70 ? bmse000510 1 70 1 1 1 H71 H 1 5.041 ? ? 2 ? ? ? H71 ? bmse000510 1 71 1 1 1 H72 H 1 4.813 ? ? 2 ? ? ? H72 ? bmse000510 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 4 bmse000510 1 1 5 bmse000510 1 1 6 bmse000510 1 1 10 bmse000510 1 1 11 bmse000510 1 2 26 bmse000510 1 2 27 bmse000510 1 3 29 bmse000510 1 3 30 bmse000510 1 3 31 bmse000510 1 3 32 bmse000510 1 3 33 bmse000510 1 3 34 bmse000510 1 3 35 bmse000510 1 3 36 bmse000510 1 3 37 bmse000510 1 3 41 bmse000510 1 3 42 bmse000510 1 3 43 bmse000510 1 3 44 bmse000510 1 3 52 bmse000510 1 3 53 bmse000510 1 3 62 bmse000510 1 3 63 bmse000510 1 4 54 bmse000510 1 4 55 bmse000510 1 5 60 bmse000510 1 5 61 bmse000510 1 6 70 bmse000510 1 6 71 bmse000510 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 bmse000510 _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 ? ? bmse000510 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 ? ? bmse000510 1 4 $software_4 ? ? bmse000510 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 1 2 ? ? bmse000510 1 3 ? ? bmse000510 1 4 ? ? bmse000510 1 5 ? ? bmse000510 1 6 ? ? bmse000510 1 7 ? ? bmse000510 1 8 ? ? bmse000510 1 9 ? ? bmse000510 1 10 ? ? bmse000510 1 11 ? ? bmse000510 1 12 ? ? bmse000510 1 13 ? ? bmse000510 1 14 ? ? bmse000510 1 15 ? ? bmse000510 1 16 ? ? bmse000510 1 17 ? ? bmse000510 1 18 ? ? bmse000510 1 19 ? ? bmse000510 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 bmse000510 1 2 1 ? integration bmse000510 1 3 2 ? integration bmse000510 1 4 1 ? integration bmse000510 1 5 1 ? integration bmse000510 1 6 1 ? integration bmse000510 1 7 1 ? integration bmse000510 1 8 1 ? integration bmse000510 1 9 1 ? integration bmse000510 1 10 1 ? integration bmse000510 1 11 1 ? integration bmse000510 1 12 5 ? integration bmse000510 1 13 4 ? integration bmse000510 1 14 4 ? integration bmse000510 1 15 3 ? integration bmse000510 1 16 3 ? integration bmse000510 1 17 3 ? integration bmse000510 1 18 6 ? integration bmse000510 1 19 3 ? integration bmse000510 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 6.231 ? d bmse000510 1 2 1 6.028 ? d bmse000510 1 3 1 5.190 ? t bmse000510 1 4 1 5.041 ? s bmse000510 1 5 1 4.813 ? d bmse000510 1 6 1 3.946 ? d bmse000510 1 7 1 2.823 ? m bmse000510 1 8 1 2.570 ? dd bmse000510 1 9 1 2.395 ? m bmse000510 1 10 1 2.283 ? dd bmse000510 1 11 1 2.174 ? m bmse000510 1 12 1 1.917 ? m bmse000510 1 13 1 1.683 ? m bmse000510 1 14 1 1.491 ? m bmse000510 1 15 1 1.294 ? m bmse000510 1 16 1 1.016 ? d bmse000510 1 17 1 0.912 ? d bmse000510 1 18 1 0.827 ? t bmse000510 1 19 1 0.553 ? s bmse000510 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 ? ? 6.231 ? ? ? 1 1 1 H52 ? bmse000510 1 2 1 ? ? 6.028 ? ? ? 1 1 1 H50 ? bmse000510 1 3 1 ? ? 5.190 ? ? ? 1 1 1 H49 ? bmse000510 1 3 1 ? ? 5.190 ? ? ? 1 1 1 H50 ? bmse000510 1 4 1 ? ? 5.041 ? ? ? 1 1 1 H71 ? bmse000510 1 4 1 ? ? 5.041 ? ? ? 1 1 1 H72 ? bmse000510 1 5 1 ? ? 4.813 ? ? ? 1 1 1 H71 ? bmse000510 1 5 1 ? ? 4.813 ? ? ? 1 1 1 H72 ? bmse000510 1 6 1 ? ? 3.946 ? ? ? 1 1 1 H60 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H30 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H31 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H32 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H33 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H34 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H35 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H36 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H37 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H38 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H42 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H43 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H44 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H45 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H53 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H54 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H63 ? bmse000510 1 7 1 ? ? 2.823 ? ? ? 1 1 1 H64 ? bmse000510 1 8 1 ? ? 2.570 ? ? ? 1 1 1 H55 ? bmse000510 1 8 1 ? ? 2.570 ? ? ? 1 1 1 H56 ? bmse000510 1 9 1 ? ? 2.395 ? ? ? 1 1 1 H61 ? bmse000510 1 9 1 ? ? 2.395 ? ? ? 1 1 1 H62 ? bmse000510 1 10 1 ? ? 2.283 ? ? ? 1 1 1 H55 ? bmse000510 1 10 1 ? ? 2.283 ? ? ? 1 1 1 H56 ? bmse000510 1 11 1 ? ? 2.174 ? ? ? 1 1 1 H61 ? bmse000510 1 11 1 ? ? 2.174 ? ? ? 1 1 1 H62 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H30 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H31 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H32 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H33 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H34 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H35 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H36 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H37 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H38 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H42 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H43 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H44 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H45 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H53 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H54 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H63 ? bmse000510 1 12 1 ? ? 1.917 ? ? ? 1 1 1 H64 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H30 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H31 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H32 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H33 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H34 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H35 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H36 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H37 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H38 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H42 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H43 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H44 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H45 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H53 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H54 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H63 ? bmse000510 1 13 1 ? ? 1.683 ? ? ? 1 1 1 H64 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H30 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H31 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H32 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H33 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H34 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H35 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H36 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H37 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H38 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H42 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H43 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H44 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H45 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H53 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H54 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H63 ? bmse000510 1 14 1 ? ? 1.491 ? ? ? 1 1 1 H64 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H30 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H31 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H32 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H33 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H34 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H35 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H36 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H37 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H38 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H42 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H43 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H44 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H45 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H53 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H54 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H63 ? bmse000510 1 15 1 ? ? 1.294 ? ? ? 1 1 1 H64 ? bmse000510 1 16 1 ? ? 1.016 ? ? ? 1 1 1 H46 ? bmse000510 1 16 1 ? ? 1.016 ? ? ? 1 1 1 H47 ? bmse000510 1 16 1 ? ? 1.016 ? ? ? 1 1 1 H48 ? bmse000510 1 17 1 ? ? 0.912 ? ? ? 1 1 1 H57 ? bmse000510 1 17 1 ? ? 0.912 ? ? ? 1 1 1 H58 ? bmse000510 1 17 1 ? ? 0.912 ? ? ? 1 1 1 H59 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H65 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H66 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H67 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H68 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H69 ? bmse000510 1 18 1 ? ? 0.827 ? ? ? 1 1 1 H70 ? bmse000510 1 19 1 ? ? 0.553 ? ? ? 1 1 1 H39 ? bmse000510 1 19 1 ? ? 0.553 ? ? ? 1 1 1 H40 ? bmse000510 1 19 1 ? ? 0.553 ? ? ? 1 1 1 H41 ? bmse000510 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 ? ? bmse000510 1 2 ? ? bmse000510 1 3 ? ? bmse000510 1 4 ? ? bmse000510 1 5 ? ? bmse000510 1 6 ? ? bmse000510 1 7 ? ? bmse000510 1 8 ? ? bmse000510 1 9 ? ? bmse000510 1 10 ? ? bmse000510 1 11 ? ? bmse000510 1 12 ? ? bmse000510 1 13 ? ? bmse000510 1 14 ? ? bmse000510 1 15 ? ? bmse000510 1 16 ? ? bmse000510 1 17 ? ? bmse000510 1 18 ? ? bmse000510 1 19 ? ? bmse000510 1 20 ? ? bmse000510 1 21 ? ? bmse000510 1 22 ? ? bmse000510 1 23 ? ? bmse000510 1 24 ? ? bmse000510 1 25 ? ? bmse000510 1 26 ? ? bmse000510 1 27 ? ? bmse000510 1 28 ? ? bmse000510 1 29 ? ? bmse000510 1 30 ? ? bmse000510 1 31 ? ? bmse000510 1 32 ? ? bmse000510 1 33 ? ? bmse000510 1 34 ? ? bmse000510 1 35 ? ? bmse000510 1 36 ? ? bmse000510 1 37 ? ? bmse000510 1 38 ? ? bmse000510 1 39 ? ? bmse000510 1 40 ? ? bmse000510 1 41 ? ? bmse000510 1 42 ? ? bmse000510 1 43 ? ? bmse000510 1 44 ? ? bmse000510 1 45 ? ? bmse000510 1 46 ? ? bmse000510 1 47 ? ? bmse000510 1 48 ? ? bmse000510 1 49 ? ? bmse000510 1 50 ? ? bmse000510 1 51 ? ? bmse000510 1 52 ? ? bmse000510 1 53 ? ? bmse000510 1 54 ? ? bmse000510 1 55 ? ? bmse000510 1 56 ? ? bmse000510 1 57 ? ? bmse000510 1 58 ? ? bmse000510 1 59 ? ? bmse000510 1 60 ? ? bmse000510 1 61 ? ? bmse000510 1 62 ? ? bmse000510 1 63 ? ? bmse000510 1 64 ? ? bmse000510 1 65 ? ? bmse000510 1 66 ? ? bmse000510 1 67 ? ? bmse000510 1 68 ? ? bmse000510 1 69 ? ? bmse000510 1 70 ? ? bmse000510 1 71 ? ? bmse000510 1 72 ? ? bmse000510 1 73 ? ? bmse000510 1 74 ? ? bmse000510 1 75 ? ? bmse000510 1 76 ? ? bmse000510 1 77 ? ? bmse000510 1 78 ? ? bmse000510 1 79 ? ? bmse000510 1 80 ? ? bmse000510 1 81 ? ? bmse000510 1 82 ? ? bmse000510 1 83 ? ? bmse000510 1 84 ? ? bmse000510 1 85 ? ? bmse000510 1 86 ? ? bmse000510 1 87 ? ? bmse000510 1 88 ? ? bmse000510 1 89 ? ? bmse000510 1 90 ? ? bmse000510 1 91 ? ? bmse000510 1 92 ? ? bmse000510 1 93 ? ? bmse000510 1 94 ? ? bmse000510 1 95 ? ? bmse000510 1 96 ? ? bmse000510 1 97 ? ? bmse000510 1 98 ? ? bmse000510 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 10.161 ? Height bmse000510 1 2 13.090 ? Height bmse000510 1 3 11.306 ? Height bmse000510 1 4 9.343 ? Height bmse000510 1 5 3.504 ? Height bmse000510 1 6 14.129 ? Height bmse000510 1 7 26.809 ? Height bmse000510 1 8 14.503 ? Height bmse000510 1 9 3.908 ? Height bmse000510 1 10 16.999 ? Height bmse000510 1 11 11.750 ? Height bmse000510 1 12 11.545 ? Height bmse000510 1 13 2.317 ? Height bmse000510 1 14 4.537 ? Height bmse000510 1 15 6.857 ? Height bmse000510 1 16 8.865 ? Height bmse000510 1 17 7.304 ? Height bmse000510 1 18 5.128 ? Height bmse000510 1 19 2.908 ? Height bmse000510 1 20 6.399 ? Height bmse000510 1 21 4.848 ? Height bmse000510 1 22 6.833 ? Height bmse000510 1 23 6.401 ? Height bmse000510 1 24 6.695 ? Height bmse000510 1 25 7.992 ? Height bmse000510 1 26 7.948 ? Height bmse000510 1 27 3.134 ? Height bmse000510 1 28 4.172 ? Height bmse000510 1 29 4.298 ? Height bmse000510 1 30 6.613 ? Height bmse000510 1 31 5.422 ? Height bmse000510 1 32 5.519 ? Height bmse000510 1 33 4.533 ? Height bmse000510 1 34 7.288 ? Height bmse000510 1 35 7.707 ? Height bmse000510 1 36 6.956 ? Height bmse000510 1 37 6.553 ? Height bmse000510 1 38 4.213 ? Height bmse000510 1 39 5.268 ? Height bmse000510 1 40 5.543 ? Height bmse000510 1 41 7.810 ? Height bmse000510 1 42 4.886 ? Height bmse000510 1 43 4.901 ? Height bmse000510 1 44 5.508 ? Height bmse000510 1 45 4.471 ? Height bmse000510 1 46 7.151 ? Height bmse000510 1 47 10.964 ? Height bmse000510 1 48 15.325 ? Height bmse000510 1 49 12.977 ? Height bmse000510 1 50 5.413 ? Height bmse000510 1 51 5.694 ? Height bmse000510 1 52 6.756 ? Height bmse000510 1 53 7.118 ? Height bmse000510 1 54 6.374 ? Height bmse000510 1 55 5.618 ? Height bmse000510 1 56 2.935 ? Height bmse000510 1 57 5.903 ? Height bmse000510 1 58 9.713 ? Height bmse000510 1 59 10.102 ? Height bmse000510 1 60 6.226 ? Height bmse000510 1 61 4.885 ? Height bmse000510 1 62 8.204 ? Height bmse000510 1 63 10.655 ? Height bmse000510 1 64 14.728 ? Height bmse000510 1 65 22.023 ? Height bmse000510 1 66 16.039 ? Height bmse000510 1 67 14.102 ? Height bmse000510 1 68 2.675 ? Height bmse000510 1 69 2.829 ? Height bmse000510 1 70 4.274 ? Height bmse000510 1 71 6.077 ? Height bmse000510 1 72 4.702 ? Height bmse000510 1 73 4.285 ? Height bmse000510 1 74 6.103 ? Height bmse000510 1 75 4.967 ? Height bmse000510 1 76 5.021 ? Height bmse000510 1 77 8.975 ? Height bmse000510 1 78 12.609 ? Height bmse000510 1 79 15.117 ? Height bmse000510 1 80 15.616 ? Height bmse000510 1 81 10.261 ? Height bmse000510 1 82 7.119 ? Height bmse000510 1 83 6.081 ? Height bmse000510 1 84 11.781 ? Height bmse000510 1 85 17.624 ? Height bmse000510 1 86 12.877 ? Height bmse000510 1 87 7.851 ? Height bmse000510 1 88 6.332 ? Height bmse000510 1 89 6.112 ? Height bmse000510 1 90 4.897 ? Height bmse000510 1 91 51.929 ? Height bmse000510 1 92 52.521 ? Height bmse000510 1 93 60.802 ? Height bmse000510 1 94 60.809 ? Height bmse000510 1 95 61.724 ? Height bmse000510 1 96 98.590 ? Height bmse000510 1 97 61.554 ? Height bmse000510 1 98 99.366 ? Height bmse000510 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 6.243 ? bmse000510 1 2 1 6.221 ? bmse000510 1 3 1 6.041 ? bmse000510 1 4 1 6.019 ? bmse000510 1 5 1 5.235 ? bmse000510 1 6 1 5.204 ? bmse000510 1 7 1 5.190 ? bmse000510 1 8 1 5.176 ? bmse000510 1 9 1 5.145 ? bmse000510 1 10 1 5.041 ? bmse000510 1 11 1 4.815 ? bmse000510 1 12 1 4.812 ? bmse000510 1 13 1 3.967 ? bmse000510 1 14 1 3.960 ? bmse000510 1 15 1 3.953 ? bmse000510 1 16 1 3.946 ? bmse000510 1 17 1 3.938 ? bmse000510 1 18 1 3.931 ? bmse000510 1 19 1 3.925 ? bmse000510 1 20 1 2.840 ? bmse000510 1 21 1 2.831 ? bmse000510 1 22 1 2.814 ? bmse000510 1 23 1 2.586 ? bmse000510 1 24 1 2.579 ? bmse000510 1 25 1 2.560 ? bmse000510 1 26 1 2.554 ? bmse000510 1 27 1 2.422 ? bmse000510 1 28 1 2.412 ? bmse000510 1 29 1 2.407 ? bmse000510 1 30 1 2.395 ? bmse000510 1 31 1 2.384 ? bmse000510 1 32 1 2.379 ? bmse000510 1 33 1 2.369 ? bmse000510 1 34 1 2.304 ? bmse000510 1 35 1 2.289 ? bmse000510 1 36 1 2.277 ? bmse000510 1 37 1 2.263 ? bmse000510 1 38 1 2.201 ? bmse000510 1 39 1 2.191 ? bmse000510 1 40 1 2.184 ? bmse000510 1 41 1 2.174 ? bmse000510 1 42 1 2.164 ? bmse000510 1 43 1 2.157 ? bmse000510 1 44 1 2.147 ? bmse000510 1 45 1 2.043 ? bmse000510 1 46 1 2.028 ? bmse000510 1 47 1 2.009 ? bmse000510 1 48 1 1.988 ? bmse000510 1 49 1 1.967 ? bmse000510 1 50 1 1.942 ? bmse000510 1 51 1 1.934 ? bmse000510 1 52 1 1.926 ? bmse000510 1 53 1 1.917 ? bmse000510 1 54 1 1.909 ? bmse000510 1 55 1 1.901 ? bmse000510 1 56 1 1.885 ? bmse000510 1 57 1 1.871 ? bmse000510 1 58 1 1.858 ? bmse000510 1 59 1 1.846 ? bmse000510 1 60 1 1.832 ? bmse000510 1 61 1 1.733 ? bmse000510 1 62 1 1.720 ? bmse000510 1 63 1 1.707 ? bmse000510 1 64 1 1.691 ? bmse000510 1 65 1 1.682 ? bmse000510 1 66 1 1.666 ? bmse000510 1 67 1 1.657 ? bmse000510 1 68 1 1.586 ? bmse000510 1 69 1 1.578 ? bmse000510 1 70 1 1.558 ? bmse000510 1 71 1 1.548 ? bmse000510 1 72 1 1.540 ? bmse000510 1 73 1 1.530 ? bmse000510 1 74 1 1.521 ? bmse000510 1 75 1 1.515 ? bmse000510 1 76 1 1.502 ? bmse000510 1 77 1 1.490 ? bmse000510 1 78 1 1.475 ? bmse000510 1 79 1 1.462 ? bmse000510 1 80 1 1.449 ? bmse000510 1 81 1 1.434 ? bmse000510 1 82 1 1.426 ? bmse000510 1 83 1 1.345 ? bmse000510 1 84 1 1.331 ? bmse000510 1 85 1 1.311 ? bmse000510 1 86 1 1.294 ? bmse000510 1 87 1 1.268 ? bmse000510 1 88 1 1.262 ? bmse000510 1 89 1 1.250 ? bmse000510 1 90 1 1.243 ? bmse000510 1 91 1 1.022 ? bmse000510 1 92 1 1.009 ? bmse000510 1 93 1 0.920 ? bmse000510 1 94 1 0.907 ? bmse000510 1 95 1 0.842 ? bmse000510 1 96 1 0.828 ? bmse000510 1 97 1 0.813 ? bmse000510 1 98 1 0.553 ? bmse000510 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 bmse000510 _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 ? ? bmse000510 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 ? ? bmse000510 2 4 $software_4 ? ? bmse000510 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 2 2 ? ? bmse000510 2 3 ? ? bmse000510 2 4 ? ? bmse000510 2 5 ? ? bmse000510 2 6 ? ? bmse000510 2 7 ? ? bmse000510 2 8 ? ? bmse000510 2 9 ? ? bmse000510 2 10 ? ? bmse000510 2 11 ? ? bmse000510 2 12 ? ? bmse000510 2 13 ? ? bmse000510 2 14 ? ? bmse000510 2 15 ? ? bmse000510 2 16 ? ? bmse000510 2 17 ? ? bmse000510 2 18 ? ? bmse000510 2 19 ? ? bmse000510 2 20 ? ? bmse000510 2 21 ? ? bmse000510 2 22 ? ? bmse000510 2 23 ? ? bmse000510 2 24 ? ? bmse000510 2 25 ? ? bmse000510 2 26 ? ? bmse000510 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 1 145.041 ? ? bmse000510 2 2 1 142.236 ? ? bmse000510 2 3 1 135.603 ? ? bmse000510 2 4 1 135.042 ? ? bmse000510 2 5 1 131.933 ? ? bmse000510 2 6 1 122.438 ? ? bmse000510 2 7 1 117.495 ? ? bmse000510 2 8 1 112.418 ? ? bmse000510 2 9 1 69.196 ? ? bmse000510 2 10 1 56.421 ? ? bmse000510 2 11 1 45.877 ? ? bmse000510 2 12 1 45.750 ? ? bmse000510 2 13 1 42.798 ? ? bmse000510 2 14 1 40.397 ? ? bmse000510 2 15 1 35.123 ? ? bmse000510 2 16 1 33.093 ? ? bmse000510 2 17 1 31.913 ? ? bmse000510 2 18 1 28.998 ? ? bmse000510 2 19 1 27.784 ? ? bmse000510 2 20 1 23.561 ? ? bmse000510 2 21 1 22.218 ? ? bmse000510 2 22 1 21.101 ? ? bmse000510 2 23 1 19.950 ? ? bmse000510 2 24 1 19.637 ? ? bmse000510 2 25 1 17.577 ? ? bmse000510 2 26 1 12.253 ? ? bmse000510 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 ? ? 145.041 ? ? ? 1 1 1 C23 ? bmse000510 2 2 1 ? ? 142.236 ? ? ? 1 1 1 C9 ? bmse000510 2 3 1 ? ? 135.603 ? ? ? 1 1 1 C14 ? bmse000510 2 4 1 ? ? 135.042 ? ? ? 1 1 1 C19 ? bmse000510 2 5 1 ? ? 131.933 ? ? ? 1 1 1 C16 ? bmse000510 2 6 1 ? ? 122.438 ? ? ? 1 1 1 C17 ? bmse000510 2 7 1 ? ? 117.495 ? ? ? 1 1 1 C15 ? bmse000510 2 8 1 ? ? 112.418 ? ? ? 1 1 1 C29 ? bmse000510 2 9 1 ? ? 69.196 ? ? ? 1 1 1 C24 ? bmse000510 2 10 1 ? ? 56.421 ? ? ? 1 1 1 C3 ? bmse000510 2 10 1 ? ? 56.421 ? ? ? 1 1 1 C4 ? bmse000510 2 11 1 ? ? 45.877 ? ? ? 1 1 1 C21 ? bmse000510 2 12 1 ? ? 45.750 ? ? ? 1 1 1 C2 ? bmse000510 2 13 1 ? ? 42.798 ? ? ? 1 1 1 C18 ? bmse000510 2 14 1 ? ? 40.397 ? ? ? 1 1 1 C8 ? bmse000510 2 15 1 ? ? 35.123 ? ? ? 1 1 1 C26 ? bmse000510 2 16 1 ? ? 33.093 ? ? ? 1 1 1 C20 ? bmse000510 2 17 1 ? ? 31.913 ? ? ? 1 1 1 C25 ? bmse000510 2 18 1 ? ? 28.998 ? ? ? 1 1 1 C5 ? bmse000510 2 18 1 ? ? 28.998 ? ? ? 1 1 1 C6 ? bmse000510 2 18 1 ? ? 28.998 ? ? ? 1 1 1 C7 ? bmse000510 2 18 1 ? ? 28.998 ? ? ? 1 1 1 C11 ? bmse000510 2 18 1 ? ? 28.998 ? ? ? 1 1 1 C12 ? bmse000510 2 19 1 ? ? 27.784 ? ? ? 1 1 1 C5 ? bmse000510 2 19 1 ? ? 27.784 ? ? ? 1 1 1 C6 ? bmse000510 2 19 1 ? ? 27.784 ? ? ? 1 1 1 C7 ? bmse000510 2 19 1 ? ? 27.784 ? ? ? 1 1 1 C11 ? bmse000510 2 19 1 ? ? 27.784 ? ? ? 1 1 1 C12 ? bmse000510 2 20 1 ? ? 23.561 ? ? ? 1 1 1 C5 ? bmse000510 2 20 1 ? ? 23.561 ? ? ? 1 1 1 C6 ? bmse000510 2 20 1 ? ? 23.561 ? ? ? 1 1 1 C7 ? bmse000510 2 20 1 ? ? 23.561 ? ? ? 1 1 1 C11 ? bmse000510 2 20 1 ? ? 23.561 ? ? ? 1 1 1 C12 ? bmse000510 2 21 1 ? ? 22.218 ? ? ? 1 1 1 C5 ? bmse000510 2 21 1 ? ? 22.218 ? ? ? 1 1 1 C6 ? bmse000510 2 21 1 ? ? 22.218 ? ? ? 1 1 1 C7 ? bmse000510 2 21 1 ? ? 22.218 ? ? ? 1 1 1 C11 ? bmse000510 2 21 1 ? ? 22.218 ? ? ? 1 1 1 C12 ? bmse000510 2 22 1 ? ? 21.101 ? ? ? 1 1 1 C13 ? bmse000510 2 23 1 ? ? 19.950 ? ? ? 1 1 1 C27 ? bmse000510 2 23 1 ? ? 19.950 ? ? ? 1 1 1 C28 ? bmse000510 2 24 1 ? ? 19.637 ? ? ? 1 1 1 C27 ? bmse000510 2 24 1 ? ? 19.637 ? ? ? 1 1 1 C28 ? bmse000510 2 25 1 ? ? 17.577 ? ? ? 1 1 1 C22 ? bmse000510 2 26 1 ? ? 12.253 ? ? ? 1 1 1 C10 ? bmse000510 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 ? ? bmse000510 2 2 ? ? bmse000510 2 3 ? ? bmse000510 2 4 ? ? bmse000510 2 5 ? ? bmse000510 2 6 ? ? bmse000510 2 7 ? ? bmse000510 2 8 ? ? bmse000510 2 9 ? ? bmse000510 2 10 ? ? bmse000510 2 11 ? ? bmse000510 2 12 ? ? bmse000510 2 13 ? ? bmse000510 2 14 ? ? bmse000510 2 15 ? ? bmse000510 2 16 ? ? bmse000510 2 17 ? ? bmse000510 2 18 ? ? bmse000510 2 19 ? ? bmse000510 2 20 ? ? bmse000510 2 21 ? ? bmse000510 2 22 ? ? bmse000510 2 23 ? ? bmse000510 2 24 ? ? bmse000510 2 25 ? ? bmse000510 2 26 ? ? bmse000510 2 27 ? ? bmse000510 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 44.564 ? Height bmse000510 2 2 48.444 ? Height bmse000510 2 3 39.803 ? Height bmse000510 2 4 43.132 ? Height bmse000510 2 5 42.898 ? Height bmse000510 2 6 43.241 ? Height bmse000510 2 7 42.279 ? Height bmse000510 2 8 39.405 ? Height bmse000510 2 9 43.441 ? Height bmse000510 2 10 75.929 ? Height bmse000510 2 11 68.384 ? Height bmse000510 2 12 36.735 ? Height bmse000510 2 13 53.913 ? Height bmse000510 2 14 48.991 ? Height bmse000510 2 15 90.053 ? Height bmse000510 2 16 47.299 ? Height bmse000510 2 17 49.054 ? Height bmse000510 2 18 34.718 ? Height bmse000510 2 19 43.797 ? Height bmse000510 2 20 51.284 ? Height bmse000510 2 21 50.683 ? Height bmse000510 2 22 47.860 ? Height bmse000510 2 23 42.526 ? Height bmse000510 2 24 44.983 ? Height bmse000510 2 25 45.131 ? Height bmse000510 2 26 39.698 ? Height bmse000510 2 27 47.665 ? Height bmse000510 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 1 145.048 ? bmse000510 2 2 1 142.244 ? bmse000510 2 3 1 135.617 ? bmse000510 2 4 1 135.050 ? bmse000510 2 5 1 131.942 ? bmse000510 2 6 1 122.452 ? bmse000510 2 7 1 117.506 ? bmse000510 2 8 1 112.430 ? bmse000510 2 9 1 69.216 ? bmse000510 2 10 1 56.448 ? bmse000510 2 11 1 56.427 ? bmse000510 2 12 1 45.897 ? bmse000510 2 13 1 45.774 ? bmse000510 2 14 1 42.818 ? bmse000510 2 15 1 40.415 ? bmse000510 2 16 1 35.141 ? bmse000510 2 17 1 33.110 ? bmse000510 2 18 1 31.932 ? bmse000510 2 19 1 29.021 ? bmse000510 2 20 1 27.797 ? bmse000510 2 21 1 23.574 ? bmse000510 2 22 1 22.240 ? bmse000510 2 23 1 21.125 ? bmse000510 2 24 1 19.975 ? bmse000510 2 25 1 19.661 ? bmse000510 2 26 1 17.601 ? bmse000510 2 27 1 12.280 ? bmse000510 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 bmse000510 _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 ? ? bmse000510 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 ? ? bmse000510 3 4 $software_4 ? ? bmse000510 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 3 2 ? ? bmse000510 3 3 ? ? bmse000510 3 4 ? ? bmse000510 3 5 ? ? bmse000510 3 6 ? ? bmse000510 3 7 ? ? bmse000510 3 8 ? ? bmse000510 3 9 ? ? bmse000510 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 1 135.603 ? ? bmse000510 3 2 1 131.927 ? ? bmse000510 3 3 1 122.447 ? ? bmse000510 3 4 1 117.492 ? ? bmse000510 3 5 1 69.197 ? ? bmse000510 3 6 1 56.420 ? ? bmse000510 3 7 1 42.800 ? ? bmse000510 3 8 1 40.397 ? ? bmse000510 3 9 1 33.095 ? ? bmse000510 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 ? ? 135.603 ? ? ? 1 1 1 C14 ? bmse000510 3 2 1 ? ? 131.927 ? ? ? 1 1 1 C16 ? bmse000510 3 3 1 ? ? 122.447 ? ? ? 1 1 1 C17 ? bmse000510 3 4 1 ? ? 117.492 ? ? ? 1 1 1 C15 ? bmse000510 3 5 1 ? ? 69.197 ? ? ? 1 1 1 C24 ? bmse000510 3 6 1 ? ? 56.420 ? ? ? 1 1 1 C3 ? bmse000510 3 6 1 ? ? 56.420 ? ? ? 1 1 1 C4 ? bmse000510 3 7 1 ? ? 42.800 ? ? ? 1 1 1 C18 ? bmse000510 3 8 1 ? ? 40.397 ? ? ? 1 1 1 C8 ? bmse000510 3 9 1 ? ? 33.095 ? ? ? 1 1 1 C20 ? bmse000510 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 bmse000510 _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 ? ? bmse000510 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 ? ? bmse000510 4 4 $software_4 ? ? bmse000510 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 4 2 ? ? bmse000510 4 3 ? ? bmse000510 4 4 ? ? bmse000510 4 5 ? ? bmse000510 4 6 ? ? bmse000510 4 7 ? ? bmse000510 4 8 ? ? bmse000510 4 9 ? ? bmse000510 4 10 ? ? bmse000510 4 11 ? ? bmse000510 4 12 ? ? bmse000510 4 13 ? ? bmse000510 4 14 ? ? bmse000510 4 15 ? ? bmse000510 4 16 ? ? bmse000510 4 17 ? ? bmse000510 4 18 ? ? bmse000510 4 19 ? ? bmse000510 4 20 ? ? bmse000510 4 21 ? ? bmse000510 4 22 ? ? bmse000510 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 1 135.603 ? positive ? ? bmse000510 4 2 1 131.927 ? positive ? ? bmse000510 4 3 1 122.447 ? positive ? ? bmse000510 4 4 1 117.492 ? positive ? ? bmse000510 4 5 1 112.425 ? negative ? ? bmse000510 4 6 1 69.197 ? positive ? ? bmse000510 4 7 1 56.420 ? positive ? ? bmse000510 4 8 1 45.879 ? negative ? ? bmse000510 4 9 1 42.800 ? positive ? ? bmse000510 4 10 1 40.397 ? positive ? ? bmse000510 4 11 1 35.119 ? negative ? ? bmse000510 4 12 1 33.095 ? positive ? ? bmse000510 4 13 1 31.914 ? negative ? ? bmse000510 4 14 1 29.005 ? negative ? ? bmse000510 4 15 1 27.789 ? negative ? ? bmse000510 4 16 1 23.565 ? negative ? ? bmse000510 4 17 1 22.223 ? negative ? ? bmse000510 4 18 1 21.102 ? positive ? ? bmse000510 4 19 1 19.953 ? positive ? ? bmse000510 4 20 1 19.644 ? positive ? ? bmse000510 4 21 1 17.585 ? positive ? ? bmse000510 4 22 1 12.265 ? positive ? ? bmse000510 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 ? ? 135.603 ? ? ? 1 1 1 C14 ? bmse000510 4 2 1 ? ? 131.927 ? ? ? 1 1 1 C16 ? bmse000510 4 3 1 ? ? 122.447 ? ? ? 1 1 1 C17 ? bmse000510 4 4 1 ? ? 117.492 ? ? ? 1 1 1 C15 ? bmse000510 4 5 1 ? ? 112.425 ? ? ? 1 1 1 C29 ? bmse000510 4 6 1 ? ? 69.197 ? ? ? 1 1 1 C24 ? bmse000510 4 7 1 ? ? 56.420 ? ? ? 1 1 1 C3 ? bmse000510 4 7 1 ? ? 56.420 ? ? ? 1 1 1 C4 ? bmse000510 4 8 1 ? ? 45.879 ? ? ? 1 1 1 C21 ? bmse000510 4 9 1 ? ? 42.800 ? ? ? 1 1 1 C18 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C8 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C5 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C6 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C7 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C11 ? bmse000510 4 10 1 ? ? 40.397 ? ? ? 1 1 1 C12 ? bmse000510 4 11 1 ? ? 35.119 ? ? ? 1 1 1 C26 ? bmse000510 4 12 1 ? ? 33.095 ? ? ? 1 1 1 C20 ? bmse000510 4 13 1 ? ? 31.914 ? ? ? 1 1 1 C25 ? bmse000510 4 14 1 ? ? 29.005 ? ? ? 1 1 1 C5 ? bmse000510 4 14 1 ? ? 29.005 ? ? ? 1 1 1 C6 ? bmse000510 4 14 1 ? ? 29.005 ? ? ? 1 1 1 C7 ? bmse000510 4 14 1 ? ? 29.005 ? ? ? 1 1 1 C11 ? bmse000510 4 14 1 ? ? 29.005 ? ? ? 1 1 1 C12 ? bmse000510 4 15 1 ? ? 27.789 ? ? ? 1 1 1 C5 ? bmse000510 4 15 1 ? ? 27.789 ? ? ? 1 1 1 C6 ? bmse000510 4 15 1 ? ? 27.789 ? ? ? 1 1 1 C7 ? bmse000510 4 15 1 ? ? 27.789 ? ? ? 1 1 1 C11 ? bmse000510 4 15 1 ? ? 27.789 ? ? ? 1 1 1 C12 ? bmse000510 4 16 1 ? ? 23.565 ? ? ? 1 1 1 C5 ? bmse000510 4 16 1 ? ? 23.565 ? ? ? 1 1 1 C6 ? bmse000510 4 16 1 ? ? 23.565 ? ? ? 1 1 1 C7 ? bmse000510 4 16 1 ? ? 23.565 ? ? ? 1 1 1 C11 ? bmse000510 4 16 1 ? ? 23.565 ? ? ? 1 1 1 C12 ? bmse000510 4 17 1 ? ? 22.223 ? ? ? 1 1 1 C5 ? bmse000510 4 17 1 ? ? 22.223 ? ? ? 1 1 1 C6 ? bmse000510 4 17 1 ? ? 22.223 ? ? ? 1 1 1 C7 ? bmse000510 4 17 1 ? ? 22.223 ? ? ? 1 1 1 C11 ? bmse000510 4 17 1 ? ? 22.223 ? ? ? 1 1 1 C12 ? bmse000510 4 18 1 ? ? 21.102 ? ? ? 1 1 1 C13 ? bmse000510 4 19 1 ? ? 19.953 ? ? ? 1 1 1 C27 ? bmse000510 4 19 1 ? ? 19.953 ? ? ? 1 1 1 C28 ? bmse000510 4 20 1 ? ? 19.644 ? ? ? 1 1 1 C27 ? bmse000510 4 20 1 ? ? 19.644 ? ? ? 1 1 1 C28 ? bmse000510 4 21 1 ? ? 17.585 ? ? ? 1 1 1 C22 ? bmse000510 4 22 1 ? ? 12.265 ? ? ? 1 1 1 C10 ? bmse000510 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 bmse000510 _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" ? 4699.24812030075 ? ? bmse000510 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000510 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 ? ? bmse000510 5 3 $software_3 ? ? bmse000510 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 5 2 ? ? bmse000510 5 3 ? ? bmse000510 5 4 ? ? bmse000510 5 5 ? ? bmse000510 5 6 ? ? bmse000510 5 7 ? ? bmse000510 5 8 ? ? bmse000510 5 9 ? ? bmse000510 5 10 ? ? bmse000510 5 11 ? ? bmse000510 5 12 ? ? bmse000510 5 13 ? ? bmse000510 5 14 ? ? bmse000510 5 15 ? ? bmse000510 5 16 ? ? bmse000510 5 17 ? ? bmse000510 5 18 ? ? bmse000510 5 19 ? ? bmse000510 5 20 ? ? bmse000510 5 21 ? ? bmse000510 5 22 ? ? bmse000510 5 23 ? ? bmse000510 5 24 ? ? bmse000510 5 25 ? ? bmse000510 5 26 ? ? bmse000510 5 27 ? ? bmse000510 5 28 ? ? bmse000510 5 29 ? ? bmse000510 5 30 ? ? bmse000510 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 5.191 ? ? bmse000510 5 1 2 135.162 ? ? bmse000510 5 2 1 5.190 ? ? bmse000510 5 2 2 131.853 ? ? bmse000510 5 3 1 6.231 ? ? bmse000510 5 3 2 121.927 ? ? bmse000510 5 4 1 6.029 ? ? bmse000510 5 4 2 117.276 ? ? bmse000510 5 5 1 3.942 ? ? bmse000510 5 5 2 68.786 ? ? bmse000510 5 6 1 1.990 ? ? bmse000510 5 6 2 56.142 ? ? bmse000510 5 7 1 1.320 ? ? bmse000510 5 7 2 56.127 ? ? bmse000510 5 8 1 2.570 ? ? bmse000510 5 8 2 45.509 ? ? bmse000510 5 9 1 2.283 ? ? bmse000510 5 9 2 45.509 ? ? bmse000510 5 10 1 1.854 ? ? bmse000510 5 10 2 42.231 ? ? bmse000510 5 11 1 2.004 ? ? bmse000510 5 11 2 40.194 ? ? bmse000510 5 12 1 1.315 ? ? bmse000510 5 12 2 40.205 ? ? bmse000510 5 13 1 1.918 ? ? bmse000510 5 13 2 34.920 ? ? bmse000510 5 14 1 1.674 ? ? bmse000510 5 14 2 34.920 ? ? bmse000510 5 15 1 1.469 ? ? bmse000510 5 15 2 32.893 ? ? bmse000510 5 16 1 2.395 ? ? bmse000510 5 16 2 31.578 ? ? bmse000510 5 17 1 2.172 ? ? bmse000510 5 17 2 31.571 ? ? bmse000510 5 18 1 2.827 ? ? bmse000510 5 18 2 28.911 ? ? bmse000510 5 19 1 1.682 ? ? bmse000510 5 19 2 28.911 ? ? bmse000510 5 20 1 1.711 ? ? bmse000510 5 20 2 27.581 ? ? bmse000510 5 21 1 1.259 ? ? bmse000510 5 21 2 27.581 ? ? bmse000510 5 22 1 1.670 ? ? bmse000510 5 22 2 23.030 ? ? bmse000510 5 23 1 1.532 ? ? bmse000510 5 23 2 23.000 ? ? bmse000510 5 24 1 1.445 ? ? bmse000510 5 24 2 21.693 ? ? bmse000510 5 25 1 1.016 ? ? bmse000510 5 25 2 20.963 ? ? bmse000510 5 26 1 0.829 ? ? bmse000510 5 26 2 19.614 ? ? bmse000510 5 27 1 0.913 ? ? bmse000510 5 27 2 16.991 ? ? bmse000510 5 28 1 0.553 ? ? bmse000510 5 28 2 11.670 ? ? bmse000510 5 29 1 5.039 ? ? bmse000510 5 29 2 111.925 ? ? bmse000510 5 30 1 4.812 ? ? bmse000510 5 30 2 111.925 ? ? bmse000510 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 ? ? 5.191 ? ? ? 1 1 1 H49 ? bmse000510 5 1 1 ? ? 5.191 ? ? ? 1 1 1 H51 ? bmse000510 5 1 2 ? ? 135.162 ? ? ? 1 1 1 C14 ? bmse000510 5 2 1 ? ? 5.190 ? ? ? 1 1 1 H49 ? bmse000510 5 2 1 ? ? 5.190 ? ? ? 1 1 1 H51 ? bmse000510 5 2 2 ? ? 131.853 ? ? ? 1 1 1 C16 ? bmse000510 5 3 1 ? ? 6.231 ? ? ? 1 1 1 H52 ? bmse000510 5 3 2 ? ? 121.927 ? ? ? 1 1 1 C17 ? bmse000510 5 4 1 ? ? 6.029 ? ? ? 1 1 1 H50 ? bmse000510 5 4 2 ? ? 117.276 ? ? ? 1 1 1 C15 ? bmse000510 5 5 1 ? ? 3.942 ? ? ? 1 1 1 H60 ? bmse000510 5 5 2 ? ? 68.786 ? ? ? 1 1 1 C24 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H30 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H31 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H32 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H33 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H34 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H35 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H36 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H37 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H38 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H42 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H43 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H44 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H45 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H53 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H54 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H63 ? bmse000510 5 6 1 ? ? 1.990 ? ? ? 1 1 1 H64 ? bmse000510 5 6 2 ? ? 56.142 ? ? ? 1 1 1 C3 ? bmse000510 5 6 2 ? ? 56.142 ? ? ? 1 1 1 C4 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H30 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H31 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H32 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H33 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H34 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H35 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H36 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H37 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H38 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H42 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H43 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H44 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H45 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H53 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H54 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H63 ? bmse000510 5 7 1 ? ? 1.320 ? ? ? 1 1 1 H64 ? bmse000510 5 7 2 ? ? 56.127 ? ? ? 1 1 1 C3 ? bmse000510 5 7 2 ? ? 56.127 ? ? ? 1 1 1 C4 ? bmse000510 5 8 1 ? ? 2.570 ? ? ? 1 1 1 H55 ? bmse000510 5 8 1 ? ? 2.570 ? ? ? 1 1 1 H56 ? bmse000510 5 8 2 ? ? 45.509 ? ? ? 1 1 1 C21 "Long range coupling with peak(s) to c24" bmse000510 5 9 1 ? ? 2.283 ? ? ? 1 1 1 H55 ? bmse000510 5 9 1 ? ? 2.283 ? ? ? 1 1 1 H56 ? bmse000510 5 9 2 ? ? 45.509 ? ? ? 1 1 1 C21 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H30 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H31 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H32 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H33 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H34 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H35 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H36 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H37 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H38 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H42 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H43 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H44 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H45 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H53 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H54 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H63 ? bmse000510 5 10 1 ? ? 1.854 ? ? ? 1 1 1 H64 ? bmse000510 5 10 2 ? ? 42.231 ? ? ? 1 1 1 C18 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H30 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H31 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H32 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H33 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H34 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H35 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H36 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H37 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H38 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H42 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H43 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H44 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H45 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H53 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H54 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H63 ? bmse000510 5 11 1 ? ? 2.004 ? ? ? 1 1 1 H64 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C8 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C5 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C6 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C7 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C11 ? bmse000510 5 11 2 ? ? 40.194 ? ? ? 1 1 1 C12 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H30 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H31 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H32 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H33 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H34 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H35 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H36 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H37 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H38 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H42 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H43 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H44 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H45 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H53 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H54 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H63 ? bmse000510 5 12 1 ? ? 1.315 ? ? ? 1 1 1 H64 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C8 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C5 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C6 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C7 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C11 ? bmse000510 5 12 2 ? ? 40.205 ? ? ? 1 1 1 C12 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H30 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H31 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H32 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H33 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H34 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H35 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H36 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H37 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H38 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H42 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H43 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H44 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H45 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H53 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H54 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H63 ? bmse000510 5 13 1 ? ? 1.918 ? ? ? 1 1 1 H64 ? bmse000510 5 13 2 ? ? 34.920 ? ? ? 1 1 1 C26 "Long range coupling with peak(s) to c24,25" bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H30 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H31 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H32 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H33 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H34 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H35 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H36 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H37 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H38 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H42 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H43 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H44 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H45 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H53 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H54 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H63 ? bmse000510 5 14 1 ? ? 1.674 ? ? ? 1 1 1 H64 ? bmse000510 5 14 2 ? ? 34.920 ? ? ? 1 1 1 C26 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H30 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H31 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H32 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H33 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H34 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H35 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H36 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H37 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H38 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H42 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H43 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H44 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H45 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H53 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H54 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H63 ? bmse000510 5 15 1 ? ? 1.469 ? ? ? 1 1 1 H64 ? bmse000510 5 15 2 ? ? 32.893 ? ? ? 1 1 1 C20 ? bmse000510 5 16 1 ? ? 2.395 ? ? ? 1 1 1 H61 ? bmse000510 5 16 1 ? ? 2.395 ? ? ? 1 1 1 H62 ? bmse000510 5 16 2 ? ? 31.578 ? ? ? 1 1 1 C25 ? bmse000510 5 17 1 ? ? 2.172 ? ? ? 1 1 1 H61 ? bmse000510 5 17 1 ? ? 2.172 ? ? ? 1 1 1 H62 ? bmse000510 5 17 2 ? ? 31.571 ? ? ? 1 1 1 C25 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H30 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H31 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H32 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H33 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H34 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H35 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H36 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H37 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H38 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H42 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H43 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H44 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H45 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H53 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H54 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H63 ? bmse000510 5 18 1 ? ? 2.827 ? ? ? 1 1 1 H64 ? bmse000510 5 18 2 ? ? 28.911 ? ? ? 1 1 1 C5 ? bmse000510 5 18 2 ? ? 28.911 ? ? ? 1 1 1 C6 ? bmse000510 5 18 2 ? ? 28.911 ? ? ? 1 1 1 C7 ? bmse000510 5 18 2 ? ? 28.911 ? ? ? 1 1 1 C11 ? bmse000510 5 18 2 ? ? 28.911 ? ? ? 1 1 1 C12 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H30 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H31 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H32 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H33 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H34 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H35 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H36 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H37 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H38 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H42 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H43 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H44 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H45 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H53 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H54 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H63 ? bmse000510 5 19 1 ? ? 1.682 ? ? ? 1 1 1 H64 ? bmse000510 5 19 2 ? ? 28.911 ? ? ? 1 1 1 C5 ? bmse000510 5 19 2 ? ? 28.911 ? ? ? 1 1 1 C6 ? bmse000510 5 19 2 ? ? 28.911 ? ? ? 1 1 1 C7 ? bmse000510 5 19 2 ? ? 28.911 ? ? ? 1 1 1 C11 ? bmse000510 5 19 2 ? ? 28.911 ? ? ? 1 1 1 C12 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H30 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H31 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H32 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H33 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H34 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H35 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H36 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H37 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H38 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H42 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H43 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H44 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H45 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H53 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H54 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H63 ? bmse000510 5 20 1 ? ? 1.711 ? ? ? 1 1 1 H64 ? bmse000510 5 20 2 ? ? 27.581 ? ? ? 1 1 1 C5 ? bmse000510 5 20 2 ? ? 27.581 ? ? ? 1 1 1 C6 ? bmse000510 5 20 2 ? ? 27.581 ? ? ? 1 1 1 C7 ? bmse000510 5 20 2 ? ? 27.581 ? ? ? 1 1 1 C11 ? bmse000510 5 20 2 ? ? 27.581 ? ? ? 1 1 1 C12 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H30 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H31 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H32 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H33 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H34 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H35 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H36 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H37 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H38 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H42 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H43 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H44 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H45 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H53 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H54 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H63 ? bmse000510 5 21 1 ? ? 1.259 ? ? ? 1 1 1 H64 ? bmse000510 5 21 2 ? ? 27.581 ? ? ? 1 1 1 C5 ? bmse000510 5 21 2 ? ? 27.581 ? ? ? 1 1 1 C6 ? bmse000510 5 21 2 ? ? 27.581 ? ? ? 1 1 1 C7 ? bmse000510 5 21 2 ? ? 27.581 ? ? ? 1 1 1 C11 ? bmse000510 5 21 2 ? ? 27.581 ? ? ? 1 1 1 C12 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H30 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H31 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H32 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H33 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H34 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H35 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H36 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H37 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H38 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H42 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H43 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H44 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H45 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H53 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H54 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H63 ? bmse000510 5 22 1 ? ? 1.670 ? ? ? 1 1 1 H64 ? bmse000510 5 22 2 ? ? 23.030 ? ? ? 1 1 1 C5 ? bmse000510 5 22 2 ? ? 23.030 ? ? ? 1 1 1 C6 ? bmse000510 5 22 2 ? ? 23.030 ? ? ? 1 1 1 C7 ? bmse000510 5 22 2 ? ? 23.030 ? ? ? 1 1 1 C11 ? bmse000510 5 22 2 ? ? 23.030 ? ? ? 1 1 1 C12 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H30 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H31 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H32 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H33 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H34 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H35 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H36 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H37 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H38 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H42 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H43 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H44 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H45 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H53 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H54 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H63 ? bmse000510 5 23 1 ? ? 1.532 ? ? ? 1 1 1 H64 ? bmse000510 5 23 2 ? ? 23.000 ? ? ? 1 1 1 C5 ? bmse000510 5 23 2 ? ? 23.000 ? ? ? 1 1 1 C6 ? bmse000510 5 23 2 ? ? 23.000 ? ? ? 1 1 1 C7 ? bmse000510 5 23 2 ? ? 23.000 ? ? ? 1 1 1 C11 ? bmse000510 5 23 2 ? ? 23.000 ? ? ? 1 1 1 C12 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H30 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H31 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H32 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H33 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H34 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H35 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H36 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H37 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H38 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H42 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H43 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H44 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H45 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H53 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H54 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H63 ? bmse000510 5 24 1 ? ? 1.445 ? ? ? 1 1 1 H64 ? bmse000510 5 24 2 ? ? 21.693 ? ? ? 1 1 1 C5 ? bmse000510 5 24 2 ? ? 21.693 ? ? ? 1 1 1 C6 ? bmse000510 5 24 2 ? ? 21.693 ? ? ? 1 1 1 C7 ? bmse000510 5 24 2 ? ? 21.693 ? ? ? 1 1 1 C11 ? bmse000510 5 24 2 ? ? 21.693 ? ? ? 1 1 1 C12 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H30 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H31 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H32 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H33 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H34 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H35 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H36 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H37 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H38 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H42 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H43 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H44 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H45 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H53 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H54 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H63 ? bmse000510 5 25 1 ? ? 1.016 ? ? ? 1 1 1 H64 ? bmse000510 5 25 2 ? ? 20.963 ? ? ? 1 1 1 C13 "Long range coupling with peak(s) to c8" bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H65 ? bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H66 ? bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H67 ? bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H68 ? bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H69 ? bmse000510 5 26 1 ? ? 0.829 ? ? ? 1 1 1 H70 ? bmse000510 5 26 2 ? ? 19.614 ? ? ? 1 1 1 C27 "Long range coupling with peak(s) to c20" bmse000510 5 26 2 ? ? 19.614 ? ? ? 1 1 1 C28 "Long range coupling with peak(s) to c20" bmse000510 5 27 1 ? ? 0.913 ? ? ? 1 1 1 H57 ? bmse000510 5 27 1 ? ? 0.913 ? ? ? 1 1 1 H58 ? bmse000510 5 27 1 ? ? 0.913 ? ? ? 1 1 1 H59 ? bmse000510 5 27 2 ? ? 16.991 ? ? ? 1 1 1 C22 "Long range coupling with peak(s) to c18" bmse000510 5 28 1 ? ? 0.553 ? ? ? 1 1 1 H39 ? bmse000510 5 28 1 ? ? 0.553 ? ? ? 1 1 1 H40 ? bmse000510 5 28 1 ? ? 0.553 ? ? ? 1 1 1 H41 ? bmse000510 5 28 2 ? ? 11.670 ? ? ? 1 1 1 C10 ? bmse000510 5 29 1 ? ? 5.039 ? ? ? 1 1 1 H71 ? bmse000510 5 29 1 ? ? 5.039 ? ? ? 1 1 1 H72 ? bmse000510 5 29 2 ? ? 111.925 ? ? ? 1 1 1 C29 ? bmse000510 5 30 1 ? ? 4.812 ? ? ? 1 1 1 H71 ? bmse000510 5 30 1 ? ? 4.812 ? ? ? 1 1 1 H72 ? bmse000510 5 30 2 ? ? 111.925 ? ? ? 1 1 1 C29 ? bmse000510 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 bmse000510 _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" ? 6510.41666666667 ? ? bmse000510 6 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000510 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 ? ? bmse000510 6 3 $software_3 ? ? bmse000510 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000510 6 2 ? ? bmse000510 6 3 ? ? bmse000510 6 4 ? ? bmse000510 6 5 ? ? bmse000510 6 6 ? ? bmse000510 6 7 ? ? bmse000510 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 1.053 ? ? bmse000510 6 1 2 135.367 ? ? bmse000510 6 2 1 0.953 ? ? bmse000510 6 2 2 131.621 ? ? bmse000510 6 3 1 1.053 ? ? bmse000510 6 3 2 56.575 ? ? bmse000510 6 4 1 1.053 ? ? bmse000510 6 4 2 40.303 ? ? bmse000510 6 5 1 0.953 ? ? bmse000510 6 5 2 131.794 ? ? bmse000510 6 6 1 0.953 ? ? bmse000510 6 6 2 42.872 ? ? bmse000510 6 7 1 0.953 ? ? bmse000510 6 7 2 33.009 ? ? bmse000510 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 ? ? 1.053 ? ? ? 1 1 1 H46 ? bmse000510 6 1 1 ? ? 1.053 ? ? ? 1 1 1 H47 ? bmse000510 6 1 1 ? ? 1.053 ? ? ? 1 1 1 H48 ? bmse000510 6 1 2 ? ? 135.367 ? ? ? 1 1 1 C14 ? bmse000510 6 2 1 ? ? 0.953 ? ? ? 1 1 1 H57 ? bmse000510 6 2 1 ? ? 0.953 ? ? ? 1 1 1 H58 ? bmse000510 6 2 1 ? ? 0.953 ? ? ? 1 1 1 H59 ? bmse000510 6 2 2 ? ? 131.621 ? ? ? 1 1 1 C16 ? bmse000510 6 3 1 ? ? 1.053 ? ? ? 1 1 1 H46 ? bmse000510 6 3 1 ? ? 1.053 ? ? ? 1 1 1 H47 ? bmse000510 6 3 1 ? ? 1.053 ? ? ? 1 1 1 H48 ? bmse000510 6 3 2 ? ? 56.575 ? ? ? 1 1 1 C3 ? bmse000510 6 4 1 ? ? 1.053 ? ? ? 1 1 1 H46 ? bmse000510 6 4 1 ? ? 1.053 ? ? ? 1 1 1 H47 ? bmse000510 6 4 1 ? ? 1.053 ? ? ? 1 1 1 H48 ? bmse000510 6 4 2 ? ? 40.303 ? ? ? 1 1 1 C8 ? bmse000510 6 5 1 ? ? 0.953 ? ? ? 1 1 1 H57 ? bmse000510 6 5 1 ? ? 0.953 ? ? ? 1 1 1 H58 ? bmse000510 6 5 1 ? ? 0.953 ? ? ? 1 1 1 H59 ? bmse000510 6 5 2 ? ? 131.794 ? ? ? 1 1 1 C16 ? bmse000510 6 6 1 ? ? 0.953 ? ? ? 1 1 1 H59 ? bmse000510 6 6 2 ? ? 42.872 ? ? ? 1 1 1 C18 ? bmse000510 6 7 1 ? ? 0.953 ? ? ? 1 1 1 H57 ? bmse000510 6 7 1 ? ? 0.953 ? ? ? 1 1 1 H58 ? bmse000510 6 7 1 ? ? 0.953 ? ? ? 1 1 1 H59 ? bmse000510 6 7 2 ? ? 33.009 ? ? ? 1 1 1 C20 ? bmse000510 6 stop_ save_