data_bmse000733 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000733 _Entry.Title apocholic_acid _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name apocholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000733 2 Mark Anderson E. ? bmse000733 3 John Markley L. ? bmse000733 4 Ravi Rapolu ? ? bmse000733 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 bmse000733 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000733 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 102 bmse000733 "1H chemical shifts" 82 bmse000733 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-31 2010-03-31 original BMRB "Original spectra from MMC" bmse000733 2 2010-08-06 2010-07-28 update Author "1H_13C_HSQC data updated" bmse000733 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000733 4 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000733 5 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000733 6 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000733 7 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000733 8 2012-06-06 2012-06-06 update BMRB "Updating transitions; fixed peak description" bmse000733 9 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000733 10 2012-07-30 2012-07-30 update BMRB "removed existing assignments, existing spectral peaks" bmse000733 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677864 to database loop" bmse000733 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000733 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000733 _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. ? bmse000733 1 2 T. Barrett T. ? ? bmse000733 1 3 D. Benson D. A. ? bmse000733 1 4 S. Bryant S. H. ? bmse000733 1 5 K. Canese K. ? ? bmse000733 1 6 V. Chetvenin V. ? ? bmse000733 1 7 D. Church D. M. ? bmse000733 1 8 M. DiCuccio M. ? ? bmse000733 1 9 R. Edgar R. ? ? bmse000733 1 10 S. Federhen S. ? ? bmse000733 1 11 L. Geer L. Y. ? bmse000733 1 12 W. Helmberg W. ? ? bmse000733 1 13 Y. Kapustin Y. ? ? bmse000733 1 14 D. Kenton D. L. ? bmse000733 1 15 O. Khovayko O. ? ? bmse000733 1 16 D. Lipman D. J. ? bmse000733 1 17 T. Madden T. L. ? bmse000733 1 18 D. Maglott D. R. ? bmse000733 1 19 J. Ostell J. ? ? bmse000733 1 20 K. Pruitt K. D. ? bmse000733 1 21 G. Schuler G. D. ? bmse000733 1 22 L. Schriml L. M. ? bmse000733 1 23 E. Sequeira E. ? ? bmse000733 1 24 S. Sherry S. T. ? bmse000733 1 25 K. Sirotkin K. ? ? bmse000733 1 26 A. Souvorov A. ? ? bmse000733 1 27 G. Starchenko G. ? ? bmse000733 1 28 T. Suzek T. O. ? bmse000733 1 29 R. Tatusov R. ? ? bmse000733 1 30 T. Tatusova T. A. ? bmse000733 1 31 L. Bagner L. ? ? bmse000733 1 32 E. Yaschenko E. ? ? bmse000733 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000733 _Assembly.ID 1 _Assembly.Name 'apocholic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "apocholic acid" 1 $apocholic-acid yes native no no ? ? ? bmse000733 1 stop_ save_ save_apocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode apocholic-acid _Entity.Entry_ID bmse000733 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'apocholic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000733 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 bmse000733 _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 $apocholic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000733 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 bmse000733 _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 $apocholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000733 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000733 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'apocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000733 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H38 O4' _Chem_comp.Formula_weight 390.55612 _Chem_comp.Formula_mono_iso_wt_nat 390.2770097082 _Chem_comp.Formula_mono_iso_wt_13C 414.3575258154 _Chem_comp.Formula_mono_iso_wt_15N 390.2770097082 _Chem_comp.Formula_mono_iso_wt_13C_15N 414.3575258154 _Chem_comp.Image_file_name standards/apocholic_acid/lit/101818.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/apocholic_acid/lit/101818.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "3alpha,12alpha-Dihydroxy-5beta,8(14)-cholen-24-oic acid" synonym bmse000733 1 "3alpha,12alpha-Dihydroxy-5beta-chol-8(14)en-24-oic acid" synonym bmse000733 1 "3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acid" synonym bmse000733 1 "5beta,8(14)-Cholen-24-oic acid-3alpha,12alpha-diol" synonym bmse000733 1 "Apocholic acid" synonym bmse000733 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 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000733 1 ; (4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000733 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)O)C1CCC2=C3CCC4CC(CCC4(C3CC(C12C)O)C)O bmse000733 1 isomeric C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O bmse000733 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 ? ? ? ? 7.0628 1.2008 bmse000733 1 O2 O ? ? ? ? 2.5357 -3.3515 bmse000733 1 O3 O ? ? ? ? 11.7640 3.2695 bmse000733 1 O4 O ? ? ? ? 12.1212 1.5747 bmse000733 1 C5 C ? ? ? ? 5.2868 -1.8061 bmse000733 1 C6 C ? ? ? ? 6.1968 -1.2992 bmse000733 1 C7 C ? ? ? ? 7.9288 -0.2992 bmse000733 1 C8 C ? ? ? ? 5.2787 -2.8477 bmse000733 1 C9 C ? ? ? ? 7.0628 -1.7992 bmse000733 1 C10 C ? ? ? ? 7.9288 -1.2992 bmse000733 1 C11 C ? ? ? ? 8.8750 0.0055 bmse000733 1 C12 C ? ? ? ? 7.0628 0.2008 bmse000733 1 C13 C ? ? ? ? 6.1968 -0.2992 bmse000733 1 C14 C ? ? ? ? 4.3599 -1.2420 bmse000733 1 C15 C ? ? ? ? 6.1808 -3.3685 bmse000733 1 C16 C ? ? ? ? 7.0789 -2.8407 bmse000733 1 C17 C ? ? ? ? 8.8750 -1.6039 bmse000733 1 C18 C ? ? ? ? 9.4586 -0.7992 bmse000733 1 C19 C ? ? ? ? 4.3433 -3.3974 bmse000733 1 C20 C ? ? ? ? 9.1857 0.9560 bmse000733 1 C21 C ? ? ? ? 5.2945 -0.8061 bmse000733 1 C22 C ? ? ? ? 7.9288 0.7008 bmse000733 1 C23 C ? ? ? ? 3.4120 -1.7699 bmse000733 1 C24 C ? ? ? ? 3.4037 -2.8549 bmse000733 1 C25 C ? ? ? ? 10.1642 1.1623 bmse000733 1 C26 C ? ? ? ? 8.5179 1.7003 bmse000733 1 C27 C ? ? ? ? 10.4749 2.1128 bmse000733 1 C28 C ? ? ? ? 11.4534 2.3190 bmse000733 1 H29 H ? ? ? ? 6.8896 -0.8992 bmse000733 1 H30 H ? ? ? ? 5.2818 -3.6476 bmse000733 1 H31 H ? ? ? ? 9.6654 0.1296 bmse000733 1 H32 H ? ? ? ? 7.5997 0.5108 bmse000733 1 H33 H ? ? ? ? 5.5862 -0.4069 bmse000733 1 H34 H ? ? ? ? 5.9847 0.2834 bmse000733 1 H35 H ? ? ? ? 3.9700 -0.7599 bmse000733 1 H36 H ? ? ? ? 4.7681 -0.7753 bmse000733 1 H37 H ? ? ? ? 6.5818 -3.8414 bmse000733 1 H38 H ? ? ? ? 5.7835 -3.8444 bmse000733 1 H39 H ? ? ? ? 7.6880 -2.7252 bmse000733 1 H40 H ? ? ? ? 7.2969 -3.4211 bmse000733 1 H41 H ? ? ? ? 9.4124 -1.9132 bmse000733 1 H42 H ? ? ? ? 8.6240 -2.1708 bmse000733 1 H43 H ? ? ? ? 9.9195 -0.3845 bmse000733 1 H44 H ? ? ? ? 9.9195 -1.2139 bmse000733 1 H45 H ? ? ? ? 4.7443 -3.8703 bmse000733 1 H46 H ? ? ? ? 3.9460 -3.8733 bmse000733 1 H47 H ? ? ? ? 9.3783 1.5454 bmse000733 1 H48 H ? ? ? ? 4.6745 -0.8013 bmse000733 1 H49 H ? ? ? ? 5.2993 -0.1861 bmse000733 1 H50 H ? ? ? ? 5.9145 -0.8109 bmse000733 1 H51 H ? ? ? ? 7.3088 0.7008 bmse000733 1 H52 H ? ? ? ? 7.9288 1.3208 bmse000733 1 H53 H ? ? ? ? 8.5488 0.7008 bmse000733 1 H54 H ? ? ? ? 3.2075 -1.1846 bmse000733 1 H55 H ? ? ? ? 2.8004 -1.8713 bmse000733 1 H56 H ? ? ? ? 3.4025 -3.4749 bmse000733 1 H57 H ? ? ? ? 10.1848 0.5426 bmse000733 1 H58 H ? ? ? ? 10.7780 1.0749 bmse000733 1 H59 H ? ? ? ? 6.5259 1.5108 bmse000733 1 H60 H ? ? ? ? 8.0564 1.2863 bmse000733 1 H61 H ? ? ? ? 8.1038 2.1618 bmse000733 1 H62 H ? ? ? ? 8.9793 2.1144 bmse000733 1 H63 H ? ? ? ? 2.0000 -3.0395 bmse000733 1 H64 H ? ? ? ? 10.4543 2.7324 bmse000733 1 H65 H ? ? ? ? 9.8611 2.2001 bmse000733 1 H66 H ? ? ? ? 12.3707 3.3974 bmse000733 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 ? bmse000733 1 O2 O2 ? bmse000733 1 O3 O3 ? bmse000733 1 O4 O4 ? bmse000733 1 C5 C5 ? bmse000733 1 C6 C6 ? bmse000733 1 C7 C7 ? bmse000733 1 C8 C8 ? bmse000733 1 C9 C9 ? bmse000733 1 C10 C10 ? bmse000733 1 C11 C11 ? bmse000733 1 C12 C12 ? bmse000733 1 C13 C13 ? bmse000733 1 C14 C14 ? bmse000733 1 C15 C15 ? bmse000733 1 C16 C16 ? bmse000733 1 C17 C17 ? bmse000733 1 C18 C18 ? bmse000733 1 C19 C19 ? bmse000733 1 C20 C20 ? bmse000733 1 C21 C21 ? bmse000733 1 C22 C22 ? bmse000733 1 C23 C23 ? bmse000733 1 C24 C24 ? bmse000733 1 C25 C25 ? bmse000733 1 C26 C26 ? bmse000733 1 C27 C27 ? bmse000733 1 C28 C28 ? bmse000733 1 H29 H29 ? bmse000733 1 H30 H30 ? bmse000733 1 H31 H31 ? bmse000733 1 H32 H32 ? bmse000733 1 H33 H33 ? bmse000733 1 H34 H34 ? bmse000733 1 H35 H35 ? bmse000733 1 H36 H36 ? bmse000733 1 H37 H37 ? bmse000733 1 H38 H38 ? bmse000733 1 H39 H39 ? bmse000733 1 H40 H40 ? bmse000733 1 H41 H41 ? bmse000733 1 H42 H42 ? bmse000733 1 H43 H43 ? bmse000733 1 H44 H44 ? bmse000733 1 H45 H45 ? bmse000733 1 H46 H46 ? bmse000733 1 H47 H47 ? bmse000733 1 H48 H48 ? bmse000733 1 H49 H49 ? bmse000733 1 H50 H50 ? bmse000733 1 H51 H51 ? bmse000733 1 H52 H52 ? bmse000733 1 H53 H53 ? bmse000733 1 H54 H54 ? bmse000733 1 H55 H55 ? bmse000733 1 H56 H56 ? bmse000733 1 H57 H57 ? bmse000733 1 H58 H58 ? bmse000733 1 H59 H59 ? bmse000733 1 H60 H60 ? bmse000733 1 H61 H61 ? bmse000733 1 H62 H62 ? bmse000733 1 H63 H63 ? bmse000733 1 H64 H64 ? bmse000733 1 H65 H65 ? bmse000733 1 H66 H66 ? bmse000733 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 C12 O1 ? bmse000733 1 2 covalent SING O1 H59 ? bmse000733 1 3 covalent SING C24 O2 ? bmse000733 1 4 covalent SING O2 H63 ? bmse000733 1 5 covalent SING O3 C28 ? bmse000733 1 6 covalent SING O3 H66 ? bmse000733 1 7 covalent DOUB O4 C28 ? bmse000733 1 8 covalent SING C5 C6 ? bmse000733 1 9 covalent SING C5 C8 ? bmse000733 1 10 covalent SING C5 C14 ? bmse000733 1 11 covalent SING C5 C21 ? bmse000733 1 12 covalent SING C6 C9 ? bmse000733 1 13 covalent SING C6 C13 ? bmse000733 1 14 covalent SING C6 H29 ? bmse000733 1 15 covalent SING C7 C10 ? bmse000733 1 16 covalent SING C7 C11 ? bmse000733 1 17 covalent SING C7 C12 ? bmse000733 1 18 covalent SING C7 C22 ? bmse000733 1 19 covalent SING C8 C15 ? bmse000733 1 20 covalent SING C8 C19 ? bmse000733 1 21 covalent SING C8 H30 ? bmse000733 1 22 covalent DOUB C9 C10 ? bmse000733 1 23 covalent SING C9 C16 ? bmse000733 1 24 covalent SING C10 C17 ? bmse000733 1 25 covalent SING C11 C18 ? bmse000733 1 26 covalent SING C11 C20 ? bmse000733 1 27 covalent SING C11 H31 ? bmse000733 1 28 covalent SING C12 C13 ? bmse000733 1 29 covalent SING C12 H32 ? bmse000733 1 30 covalent SING C13 H33 ? bmse000733 1 31 covalent SING C13 H34 ? bmse000733 1 32 covalent SING C14 C23 ? bmse000733 1 33 covalent SING C14 H35 ? bmse000733 1 34 covalent SING C14 H36 ? bmse000733 1 35 covalent SING C15 C16 ? bmse000733 1 36 covalent SING C15 H37 ? bmse000733 1 37 covalent SING C15 H38 ? bmse000733 1 38 covalent SING C16 H39 ? bmse000733 1 39 covalent SING C16 H40 ? bmse000733 1 40 covalent SING C17 C18 ? bmse000733 1 41 covalent SING C17 H41 ? bmse000733 1 42 covalent SING C17 H42 ? bmse000733 1 43 covalent SING C18 H43 ? bmse000733 1 44 covalent SING C18 H44 ? bmse000733 1 45 covalent SING C19 C24 ? bmse000733 1 46 covalent SING C19 H45 ? bmse000733 1 47 covalent SING C19 H46 ? bmse000733 1 48 covalent SING C20 C25 ? bmse000733 1 49 covalent SING C20 C26 ? bmse000733 1 50 covalent SING C20 H47 ? bmse000733 1 51 covalent SING C21 H48 ? bmse000733 1 52 covalent SING C21 H49 ? bmse000733 1 53 covalent SING C21 H50 ? bmse000733 1 54 covalent SING C22 H51 ? bmse000733 1 55 covalent SING C22 H52 ? bmse000733 1 56 covalent SING C22 H53 ? bmse000733 1 57 covalent SING C23 C24 ? bmse000733 1 58 covalent SING C23 H54 ? bmse000733 1 59 covalent SING C23 H55 ? bmse000733 1 60 covalent SING C24 H56 ? bmse000733 1 61 covalent SING C25 C27 ? bmse000733 1 62 covalent SING C25 H57 ? bmse000733 1 63 covalent SING C25 H58 ? bmse000733 1 64 covalent SING C26 H60 ? bmse000733 1 65 covalent SING C26 H61 ? bmse000733 1 66 covalent SING C26 H62 ? bmse000733 1 67 covalent SING C27 C28 ? bmse000733 1 68 covalent SING C27 H64 ? bmse000733 1 69 covalent SING C27 H65 ? bmse000733 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 111677864 sid ? "apocholic acid" ? "matching entry" ? bmse000733 1 no PubChem 101818 cid ? "apocholic acid" ? "matching entry" ? bmse000733 1 no PubChem 24855723 sid ? "apocholic acid" ? "matching entry" ? bmse000733 1 no PubChem 7851110 sid ? "apocholic acid" ? "matching entry" ? bmse000733 1 no PubChem 17396372 sid ? "apocholic acid" ? "matching entry" ? bmse000733 1 no "CAS Registry" 641-81-6 "registry number" ? "apocholic acid" ? "matching entry" ? bmse000733 1 no Sigma-Aldrich 260142_ALDRICH ? ? "apocholic acid" ? "matching entry" ? bmse000733 1 no LipidMAPS LMST04010224 ? ? "apocholic acid" ? "matching entry" ? bmse000733 1 no KEGG C15375 "compound ID" ? "apocholic acid" ? "matching entry" ? bmse000733 1 yes MMCD cq_17010 ? ? "apocholic acid" ? "matching entry" ? bmse000733 1 yes CAS 641-81-6 ? ? "apocholic acid" ? "matching entry" ? bmse000733 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 bmse000733 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000733 _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 "apocholic acid" "natural abundance" 1 $apocholic-acid ? Solute 100 ? ? mM ? Sigma-Aldrich "apocholic acid" n/a bmse000733 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000733 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000733 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000733 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000733 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 bmse000733 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000733 1 temperature 298 ? K bmse000733 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000733 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000733 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000733 1 Processing bmse000733 1 "Data analysis" bmse000733 1 "Peak picking" bmse000733 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000733 _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" ? ? bmse000733 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000733 2 Processing bmse000733 2 "Data analysis" bmse000733 2 "Peak picking" bmse000733 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000733 _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 bmse000733 _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 ? ? bmse000733 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000733 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/apocholic_acid/nmr/bmse000733/1H/ "Time-domain (raw spectral data)" ? bmse000733 1 1 standards/apocholic_acid/nmr/bmse000733/spectra_png/1H.png "Spectral image" ? bmse000733 1 2 standards/apocholic_acid/nmr/bmse000733/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000733 1 2 standards/apocholic_acid/nmr/bmse000733/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000733 1 3 standards/apocholic_acid/nmr/bmse000733/13C/ "Time-domain (raw spectral data)" ? bmse000733 1 3 standards/apocholic_acid/nmr/bmse000733/spectra_png/13C.png "Spectral image" ? bmse000733 1 4 standards/apocholic_acid/nmr/bmse000733/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000733 1 4 standards/apocholic_acid/nmr/bmse000733/spectra_png/DEPT_90.png "Spectral image" ? bmse000733 1 5 standards/apocholic_acid/nmr/bmse000733/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000733 1 5 standards/apocholic_acid/nmr/bmse000733/spectra_png/DEPT_135.png "Spectral image" ? bmse000733 1 6 standards/apocholic_acid/nmr/bmse000733/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000733 1 6 standards/apocholic_acid/nmr/bmse000733/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000733 1 7 standards/apocholic_acid/nmr/bmse000733/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000733 1 7 standards/apocholic_acid/nmr/bmse000733/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000733 1 8 standards/apocholic_acid/nmr/bmse000733/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000733 1 8 standards/apocholic_acid/nmr/bmse000733/spectra_png/HH_COSY.png "Spectral image" ? bmse000733 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 bmse000733 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000733 1 C 13 DSS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000733 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 bmse000733 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000733 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000733 1 3 "1D 13C" 1 $sample_1 bmse000733 1 4 "1D DEPT90" 1 $sample_1 bmse000733 1 5 "1D DEPT135" 1 $sample_1 bmse000733 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000733 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000733 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000733 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000733 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 C5 C 13 38.240 ? ? 1 ? ? ? C5 ? bmse000733 1 2 1 1 1 C6 C 13 44.727 ? ? 4 ? ? ? C6 ? bmse000733 1 3 1 1 1 C6 C 13 37.052 ? ? 4 ? ? ? C6 ? bmse000733 1 4 1 1 1 C6 C 13 33.760 ? ? 4 ? ? ? C6 ? bmse000733 1 5 1 1 1 C7 C 13 49.314 ? ? 1 ? ? ? C7 ? bmse000733 1 6 1 1 1 C8 C 13 44.727 ? ? 4 ? ? ? C8 ? bmse000733 1 7 1 1 1 C8 C 13 37.052 ? ? 4 ? ? ? C8 ? bmse000733 1 8 1 1 1 C8 C 13 33.760 ? ? 4 ? ? ? C8 ? bmse000733 1 9 1 1 1 C9 C 13 129.605 ? ? 1 ? ? ? C9 ? bmse000733 1 10 1 1 1 C10 C 13 140.927 ? ? 1 ? ? ? C10 ? bmse000733 1 11 1 1 1 C11 C 13 48.969 ? ? 1 ? ? ? C11 ? bmse000733 1 12 1 1 1 C12 C 13 74.523 ? ? 4 ? ? ? C12 ? bmse000733 1 13 1 1 1 C12 C 13 73.649 ? ? 4 ? ? ? C12 ? bmse000733 1 14 1 1 1 C13 C 13 37.208 ? ? 4 ? ? ? C13 ? bmse000733 1 15 1 1 1 C13 C 13 36.445 ? ? 4 ? ? ? C13 ? bmse000733 1 16 1 1 1 C13 C 13 34.688 ? ? 4 ? ? ? C13 ? bmse000733 1 17 1 1 1 C13 C 13 32.123 ? ? 4 ? ? ? C13 ? bmse000733 1 18 1 1 1 C13 C 13 29.697 ? ? 4 ? ? ? C13 ? bmse000733 1 19 1 1 1 C13 C 13 29.582 ? ? 4 ? ? ? C13 ? bmse000733 1 20 1 1 1 C13 C 13 28.772 ? ? 4 ? ? ? C13 ? bmse000733 1 21 1 1 1 C13 C 13 26.947 ? ? 4 ? ? ? C13 ? bmse000733 1 22 1 1 1 C14 C 13 37.208 ? ? 4 ? ? ? C14 ? bmse000733 1 23 1 1 1 C14 C 13 36.445 ? ? 4 ? ? ? C14 ? bmse000733 1 24 1 1 1 C14 C 13 34.688 ? ? 4 ? ? ? C14 ? bmse000733 1 25 1 1 1 C14 C 13 32.123 ? ? 4 ? ? ? C14 ? bmse000733 1 26 1 1 1 C14 C 13 29.697 ? ? 4 ? ? ? C14 ? bmse000733 1 27 1 1 1 C14 C 13 29.582 ? ? 4 ? ? ? C14 ? bmse000733 1 28 1 1 1 C14 C 13 28.772 ? ? 4 ? ? ? C14 ? bmse000733 1 29 1 1 1 C14 C 13 26.947 ? ? 4 ? ? ? C14 ? bmse000733 1 30 1 1 1 C15 C 13 37.208 ? ? 4 ? ? ? C15 ? bmse000733 1 31 1 1 1 C15 C 13 36.445 ? ? 4 ? ? ? C15 ? bmse000733 1 32 1 1 1 C15 C 13 34.688 ? ? 4 ? ? ? C15 ? bmse000733 1 33 1 1 1 C15 C 13 32.123 ? ? 4 ? ? ? C15 ? bmse000733 1 34 1 1 1 C15 C 13 29.697 ? ? 4 ? ? ? C15 ? bmse000733 1 35 1 1 1 C15 C 13 29.582 ? ? 4 ? ? ? C15 ? bmse000733 1 36 1 1 1 C15 C 13 28.772 ? ? 4 ? ? ? C15 ? bmse000733 1 37 1 1 1 C15 C 13 26.947 ? ? 4 ? ? ? C15 ? bmse000733 1 38 1 1 1 C16 C 13 37.208 ? ? 4 ? ? ? C16 ? bmse000733 1 39 1 1 1 C16 C 13 36.445 ? ? 4 ? ? ? C16 ? bmse000733 1 40 1 1 1 C16 C 13 34.688 ? ? 4 ? ? ? C16 ? bmse000733 1 41 1 1 1 C16 C 13 32.123 ? ? 4 ? ? ? C16 ? bmse000733 1 42 1 1 1 C16 C 13 29.697 ? ? 4 ? ? ? C16 ? bmse000733 1 43 1 1 1 C16 C 13 29.582 ? ? 4 ? ? ? C16 ? bmse000733 1 44 1 1 1 C16 C 13 28.772 ? ? 4 ? ? ? C16 ? bmse000733 1 45 1 1 1 C16 C 13 26.947 ? ? 4 ? ? ? C16 ? bmse000733 1 46 1 1 1 C17 C 13 37.208 ? ? 4 ? ? ? C17 ? bmse000733 1 47 1 1 1 C17 C 13 36.445 ? ? 4 ? ? ? C17 ? bmse000733 1 48 1 1 1 C17 C 13 34.688 ? ? 4 ? ? ? C17 ? bmse000733 1 49 1 1 1 C17 C 13 32.123 ? ? 4 ? ? ? C17 ? bmse000733 1 50 1 1 1 C17 C 13 29.697 ? ? 4 ? ? ? C17 ? bmse000733 1 51 1 1 1 C17 C 13 29.582 ? ? 4 ? ? ? C17 ? bmse000733 1 52 1 1 1 C17 C 13 28.772 ? ? 4 ? ? ? C17 ? bmse000733 1 53 1 1 1 C17 C 13 26.947 ? ? 4 ? ? ? C17 ? bmse000733 1 54 1 1 1 C18 C 13 37.208 ? ? 4 ? ? ? C18 ? bmse000733 1 55 1 1 1 C18 C 13 36.445 ? ? 4 ? ? ? C18 ? bmse000733 1 56 1 1 1 C18 C 13 34.688 ? ? 4 ? ? ? C18 ? bmse000733 1 57 1 1 1 C18 C 13 32.123 ? ? 4 ? ? ? C18 ? bmse000733 1 58 1 1 1 C18 C 13 29.697 ? ? 4 ? ? ? C18 ? bmse000733 1 59 1 1 1 C18 C 13 29.582 ? ? 4 ? ? ? C18 ? bmse000733 1 60 1 1 1 C18 C 13 28.772 ? ? 4 ? ? ? C18 ? bmse000733 1 61 1 1 1 C18 C 13 26.947 ? ? 4 ? ? ? C18 ? bmse000733 1 62 1 1 1 C19 C 13 37.208 ? ? 4 ? ? ? C19 ? bmse000733 1 63 1 1 1 C19 C 13 36.445 ? ? 4 ? ? ? C19 ? bmse000733 1 64 1 1 1 C19 C 13 34.688 ? ? 4 ? ? ? C19 ? bmse000733 1 65 1 1 1 C19 C 13 32.123 ? ? 4 ? ? ? C19 ? bmse000733 1 66 1 1 1 C19 C 13 29.697 ? ? 4 ? ? ? C19 ? bmse000733 1 67 1 1 1 C19 C 13 29.582 ? ? 4 ? ? ? C19 ? bmse000733 1 68 1 1 1 C19 C 13 28.772 ? ? 4 ? ? ? C19 ? bmse000733 1 69 1 1 1 C19 C 13 26.947 ? ? 4 ? ? ? C19 ? bmse000733 1 70 1 1 1 C20 C 13 44.727 ? ? 4 ? ? ? C20 ? bmse000733 1 71 1 1 1 C20 C 13 37.052 ? ? 4 ? ? ? C20 ? bmse000733 1 72 1 1 1 C20 C 13 33.760 ? ? 4 ? ? ? C20 ? bmse000733 1 73 1 1 1 C21 C 13 26.444 ? ? 1 ? ? ? C21 ? bmse000733 1 74 1 1 1 C22 C 13 21.968 ? ? 1 ? ? ? C22 ? bmse000733 1 75 1 1 1 C23 C 13 37.208 ? ? 4 ? ? ? C23 ? bmse000733 1 76 1 1 1 C23 C 13 36.445 ? ? 4 ? ? ? C23 ? bmse000733 1 77 1 1 1 C23 C 13 34.688 ? ? 4 ? ? ? C23 ? bmse000733 1 78 1 1 1 C23 C 13 32.123 ? ? 4 ? ? ? C23 ? bmse000733 1 79 1 1 1 C23 C 13 29.697 ? ? 4 ? ? ? C23 ? bmse000733 1 80 1 1 1 C23 C 13 29.582 ? ? 4 ? ? ? C23 ? bmse000733 1 81 1 1 1 C23 C 13 28.772 ? ? 4 ? ? ? C23 ? bmse000733 1 82 1 1 1 C23 C 13 26.947 ? ? 4 ? ? ? C23 ? bmse000733 1 83 1 1 1 C24 C 13 74.523 ? ? 4 ? ? ? C24 ? bmse000733 1 84 1 1 1 C24 C 13 73.649 ? ? 4 ? ? ? C24 ? bmse000733 1 85 1 1 1 C25 C 13 37.208 ? ? 4 ? ? ? C25 ? bmse000733 1 86 1 1 1 C25 C 13 36.445 ? ? 4 ? ? ? C25 ? bmse000733 1 87 1 1 1 C25 C 13 34.688 ? ? 4 ? ? ? C25 ? bmse000733 1 88 1 1 1 C25 C 13 32.123 ? ? 4 ? ? ? C25 ? bmse000733 1 89 1 1 1 C25 C 13 29.697 ? ? 4 ? ? ? C25 ? bmse000733 1 90 1 1 1 C25 C 13 29.582 ? ? 4 ? ? ? C25 ? bmse000733 1 91 1 1 1 C25 C 13 28.772 ? ? 4 ? ? ? C25 ? bmse000733 1 92 1 1 1 C25 C 13 26.947 ? ? 4 ? ? ? C25 ? bmse000733 1 93 1 1 1 C26 C 13 19.613 ? ? 1 ? ? ? C26 ? bmse000733 1 94 1 1 1 C27 C 13 37.208 ? ? 4 ? ? ? C27 ? bmse000733 1 95 1 1 1 C27 C 13 36.445 ? ? 4 ? ? ? C27 ? bmse000733 1 96 1 1 1 C27 C 13 34.688 ? ? 4 ? ? ? C27 ? bmse000733 1 97 1 1 1 C27 C 13 32.123 ? ? 4 ? ? ? C27 ? bmse000733 1 98 1 1 1 C27 C 13 29.697 ? ? 4 ? ? ? C27 ? bmse000733 1 99 1 1 1 C27 C 13 29.582 ? ? 4 ? ? ? C27 ? bmse000733 1 100 1 1 1 C27 C 13 28.772 ? ? 4 ? ? ? C27 ? bmse000733 1 101 1 1 1 C27 C 13 26.947 ? ? 4 ? ? ? C27 ? bmse000733 1 102 1 1 1 C28 C 13 186.362 ? ? 1 ? ? ? C28 ? bmse000733 1 103 1 1 1 H29 H 1 2.549 ? ? 4 ? ? ? H29 ? bmse000733 1 104 1 1 1 H29 H 1 1.803 ? ? 4 ? ? ? H29 ? bmse000733 1 105 1 1 1 H29 H 1 1.415 ? ? 4 ? ? ? H29 ? bmse000733 1 106 1 1 1 H30 H 1 2.549 ? ? 4 ? ? ? H30 ? bmse000733 1 107 1 1 1 H30 H 1 1.803 ? ? 4 ? ? ? H30 ? bmse000733 1 108 1 1 1 H30 H 1 1.415 ? ? 4 ? ? ? H30 ? bmse000733 1 109 1 1 1 H32 H 1 4.056 ? ? ? ? ? ? H32 ? bmse000733 1 110 1 1 1 H32 H 1 3.654 ? ? ? ? ? ? H32 ? bmse000733 1 111 1 1 1 H33 H 1 1.803 ? ? 4 ? ? ? H33 ? bmse000733 1 112 1 1 1 H33 H 1 1.415 ? ? 4 ? ? ? H33 ? bmse000733 1 113 1 1 1 H33 H 1 2.202 ? ? 4 ? ? ? H33 ? bmse000733 1 114 1 1 1 H34 H 1 1.803 ? ? 4 ? ? ? H34 ? bmse000733 1 115 1 1 1 H34 H 1 1.415 ? ? 4 ? ? ? H34 ? bmse000733 1 116 1 1 1 H34 H 1 2.202 ? ? 4 ? ? ? H34 ? bmse000733 1 117 1 1 1 H35 H 1 1.803 ? ? 4 ? ? ? H35 ? bmse000733 1 118 1 1 1 H35 H 1 1.415 ? ? 4 ? ? ? H35 ? bmse000733 1 119 1 1 1 H35 H 1 2.202 ? ? 4 ? ? ? H35 ? bmse000733 1 120 1 1 1 H36 H 1 1.803 ? ? 4 ? ? ? H36 ? bmse000733 1 121 1 1 1 H36 H 1 1.415 ? ? 4 ? ? ? H36 ? bmse000733 1 122 1 1 1 H36 H 1 2.202 ? ? 4 ? ? ? H36 ? bmse000733 1 123 1 1 1 H37 H 1 1.803 ? ? 4 ? ? ? H37 ? bmse000733 1 124 1 1 1 H37 H 1 1.415 ? ? 4 ? ? ? H37 ? bmse000733 1 125 1 1 1 H37 H 1 2.202 ? ? 4 ? ? ? H37 ? bmse000733 1 126 1 1 1 H38 H 1 1.803 ? ? 4 ? ? ? H38 ? bmse000733 1 127 1 1 1 H38 H 1 1.415 ? ? 4 ? ? ? H38 ? bmse000733 1 128 1 1 1 H38 H 1 2.202 ? ? 4 ? ? ? H38 ? bmse000733 1 129 1 1 1 H39 H 1 1.803 ? ? 4 ? ? ? H39 ? bmse000733 1 130 1 1 1 H39 H 1 1.415 ? ? 4 ? ? ? H39 ? bmse000733 1 131 1 1 1 H39 H 1 2.202 ? ? 4 ? ? ? H39 ? bmse000733 1 132 1 1 1 H40 H 1 1.803 ? ? 4 ? ? ? H40 ? bmse000733 1 133 1 1 1 H40 H 1 1.415 ? ? 4 ? ? ? H40 ? bmse000733 1 134 1 1 1 H40 H 1 2.202 ? ? 4 ? ? ? H40 ? bmse000733 1 135 1 1 1 H41 H 1 1.803 ? ? 4 ? ? ? H41 ? bmse000733 1 136 1 1 1 H41 H 1 1.415 ? ? 4 ? ? ? H41 ? bmse000733 1 137 1 1 1 H41 H 1 2.202 ? ? 4 ? ? ? H41 ? bmse000733 1 138 1 1 1 H42 H 1 1.803 ? ? 4 ? ? ? H42 ? bmse000733 1 139 1 1 1 H42 H 1 1.415 ? ? 4 ? ? ? H42 ? bmse000733 1 140 1 1 1 H42 H 1 2.202 ? ? 4 ? ? ? H42 ? bmse000733 1 141 1 1 1 H43 H 1 1.803 ? ? 4 ? ? ? H43 ? bmse000733 1 142 1 1 1 H43 H 1 1.415 ? ? 4 ? ? ? H43 ? bmse000733 1 143 1 1 1 H43 H 1 2.202 ? ? 4 ? ? ? H43 ? bmse000733 1 144 1 1 1 H44 H 1 1.803 ? ? 4 ? ? ? H44 ? bmse000733 1 145 1 1 1 H44 H 1 1.415 ? ? 4 ? ? ? H44 ? bmse000733 1 146 1 1 1 H44 H 1 2.202 ? ? 4 ? ? ? H44 ? bmse000733 1 147 1 1 1 H45 H 1 1.803 ? ? 4 ? ? ? H45 ? bmse000733 1 148 1 1 1 H45 H 1 1.415 ? ? 4 ? ? ? H45 ? bmse000733 1 149 1 1 1 H45 H 1 2.202 ? ? 4 ? ? ? H45 ? bmse000733 1 150 1 1 1 H46 H 1 1.803 ? ? 4 ? ? ? H46 ? bmse000733 1 151 1 1 1 H46 H 1 1.415 ? ? 4 ? ? ? H46 ? bmse000733 1 152 1 1 1 H46 H 1 2.202 ? ? 4 ? ? ? H46 ? bmse000733 1 153 1 1 1 H47 H 1 2.549 ? ? 4 ? ? ? H47 ? bmse000733 1 154 1 1 1 H47 H 1 1.803 ? ? 4 ? ? ? H47 ? bmse000733 1 155 1 1 1 H47 H 1 1.415 ? ? 4 ? ? ? H47 ? bmse000733 1 156 1 1 1 H48 H 1 0.792 ? ? 1 ? ? ? H48 ? bmse000733 1 157 1 1 1 H49 H 1 0.792 ? ? 1 ? ? ? H49 ? bmse000733 1 158 1 1 1 H50 H 1 0.792 ? ? 1 ? ? ? H50 ? bmse000733 1 159 1 1 1 H51 H 1 0.861 ? ? 1 ? ? ? H51 ? bmse000733 1 160 1 1 1 H52 H 1 0.861 ? ? 1 ? ? ? H52 ? bmse000733 1 161 1 1 1 H53 H 1 0.861 ? ? 1 ? ? ? H53 ? bmse000733 1 162 1 1 1 H54 H 1 1.803 ? ? 4 ? ? ? H54 ? bmse000733 1 163 1 1 1 H54 H 1 1.415 ? ? 4 ? ? ? H54 ? bmse000733 1 164 1 1 1 H54 H 1 2.202 ? ? 4 ? ? ? H54 ? bmse000733 1 165 1 1 1 H55 H 1 1.803 ? ? 4 ? ? ? H55 ? bmse000733 1 166 1 1 1 H55 H 1 1.415 ? ? 4 ? ? ? H55 ? bmse000733 1 167 1 1 1 H55 H 1 2.202 ? ? 4 ? ? ? H55 ? bmse000733 1 168 1 1 1 H56 H 1 4.056 ? ? ? ? ? ? H56 ? bmse000733 1 169 1 1 1 H56 H 1 3.654 ? ? ? ? ? ? H56 ? bmse000733 1 170 1 1 1 H57 H 1 1.803 ? ? 4 ? ? ? H57 ? bmse000733 1 171 1 1 1 H57 H 1 1.415 ? ? 4 ? ? ? H57 ? bmse000733 1 172 1 1 1 H57 H 1 2.202 ? ? 4 ? ? ? H57 ? bmse000733 1 173 1 1 1 H58 H 1 1.803 ? ? 4 ? ? ? H58 ? bmse000733 1 174 1 1 1 H58 H 1 1.415 ? ? 4 ? ? ? H58 ? bmse000733 1 175 1 1 1 H58 H 1 2.202 ? ? 4 ? ? ? H58 ? bmse000733 1 176 1 1 1 H60 H 1 1.011 ? ? 1 ? ? ? H60 ? bmse000733 1 177 1 1 1 H61 H 1 1.011 ? ? 1 ? ? ? H61 ? bmse000733 1 178 1 1 1 H62 H 1 1.011 ? ? 1 ? ? ? H62 ? bmse000733 1 179 1 1 1 H64 H 1 1.803 ? ? 4 ? ? ? H64 ? bmse000733 1 180 1 1 1 H64 H 1 1.415 ? ? 4 ? ? ? H64 ? bmse000733 1 181 1 1 1 H64 H 1 2.202 ? ? 4 ? ? ? H64 ? bmse000733 1 182 1 1 1 H65 H 1 1.803 ? ? 4 ? ? ? H65 ? bmse000733 1 183 1 1 1 H65 H 1 1.415 ? ? 4 ? ? ? H65 ? bmse000733 1 184 1 1 1 H65 H 1 2.202 ? ? 4 ? ? ? H65 ? bmse000733 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 bmse000733 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000733 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000733 1 2 $software_2 ? ? bmse000733 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 1 2 ? ? bmse000733 1 3 ? ? bmse000733 1 4 ? ? bmse000733 1 5 ? ? bmse000733 1 6 ? ? bmse000733 1 7 ? ? bmse000733 1 8 ? ? bmse000733 1 9 ? ? bmse000733 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000733 1 2 1 0.5 integration bmse000733 1 3 1 0.5 integration bmse000733 1 4 5 0.5 integration bmse000733 1 5 12 0.5 integration bmse000733 1 6 7 0.5 integration bmse000733 1 7 3 0.5 integration bmse000733 1 8 3 0.5 integration bmse000733 1 9 3 0.5 integration bmse000733 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.056 ? ? ? s bmse000733 1 2 1 3.654 ? ? ? s bmse000733 1 3 1 2.549 ? ? ? s bmse000733 1 4 1 2.202 ? ? ? m bmse000733 1 5 1 1.803 ? ? ? m bmse000733 1 6 1 1.415 ? ? ? m bmse000733 1 7 1 1.011 ? ? ? d bmse000733 1 8 1 0.861 ? ? ? s bmse000733 1 9 1 0.792 ? ? ? s bmse000733 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.056 ? ? ? 1 1 1 1 H32 ? bmse000733 1 1 1 ? ? 4.056 ? ? ? 1 1 1 1 H56 ? bmse000733 1 2 1 ? ? 3.654 ? ? ? 1 1 1 1 H32 ? bmse000733 1 2 1 ? ? 3.654 ? ? ? 1 1 1 1 H56 ? bmse000733 1 3 1 ? ? 2.549 ? ? ? 1 1 1 1 H29 ? bmse000733 1 3 1 ? ? 2.549 ? ? ? 1 1 1 1 H30 ? bmse000733 1 3 1 ? ? 2.549 ? ? ? 1 1 1 1 H47 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H33 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H34 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H35 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H36 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H37 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H38 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H39 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H40 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H41 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H42 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H43 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H44 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H45 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H46 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H54 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H55 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H57 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H58 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H64 ? bmse000733 1 4 1 ? ? 2.202 ? ? ? 1 1 1 1 H65 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H29 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H30 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H33 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H34 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H35 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H36 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H37 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H38 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H39 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H40 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H41 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H42 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H43 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H44 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H45 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H46 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H47 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H54 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H55 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H57 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H58 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H64 ? bmse000733 1 5 1 ? ? 1.803 ? ? ? 1 1 1 1 H65 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H29 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H30 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H33 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H34 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H35 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H36 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H37 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H38 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H39 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H40 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H41 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H42 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H43 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H44 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H45 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H46 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H47 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H54 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H55 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H57 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H58 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H64 ? bmse000733 1 6 1 ? ? 1.415 ? ? ? 1 1 1 1 H65 ? bmse000733 1 7 1 ? ? 1.011 ? ? ? 1 1 1 1 H60 ? bmse000733 1 7 1 ? ? 1.011 ? ? ? 1 1 1 1 H61 ? bmse000733 1 7 1 ? ? 1.011 ? ? ? 1 1 1 1 H62 ? bmse000733 1 8 1 ? ? 0.861 ? ? ? 1 1 1 1 H51 ? bmse000733 1 8 1 ? ? 0.861 ? ? ? 1 1 1 1 H52 ? bmse000733 1 8 1 ? ? 0.861 ? ? ? 1 1 1 1 H53 ? bmse000733 1 9 1 ? ? 0.792 ? ? ? 1 1 1 1 H48 ? bmse000733 1 9 1 ? ? 0.792 ? ? ? 1 1 1 1 H49 ? bmse000733 1 9 1 ? ? 0.792 ? ? ? 1 1 1 1 H50 ? bmse000733 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 ? ? bmse000733 1 2 ? ? bmse000733 1 3 ? ? bmse000733 1 4 ? ? bmse000733 1 5 ? ? bmse000733 1 6 ? ? bmse000733 1 7 ? ? bmse000733 1 8 ? ? bmse000733 1 9 ? ? bmse000733 1 10 ? ? bmse000733 1 11 ? ? bmse000733 1 12 ? ? bmse000733 1 13 ? ? bmse000733 1 14 ? ? bmse000733 1 15 ? ? bmse000733 1 16 ? ? bmse000733 1 17 ? ? bmse000733 1 18 ? ? bmse000733 1 19 ? ? bmse000733 1 20 ? ? bmse000733 1 21 ? ? bmse000733 1 22 ? ? bmse000733 1 23 ? ? bmse000733 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 3.82 ? Height bmse000733 1 2 1.59 ? Height bmse000733 1 3 1.83 ? Height bmse000733 1 4 3.32 ? Height bmse000733 1 5 2.63 ? Height bmse000733 1 6 2.27 ? Height bmse000733 1 7 2.86 ? Height bmse000733 1 8 2.17 ? Height bmse000733 1 9 2.57 ? Height bmse000733 1 10 1.52 ? Height bmse000733 1 11 1.51 ? Height bmse000733 1 12 4.22 ? Height bmse000733 1 13 3.21 ? Height bmse000733 1 14 2.79 ? Height bmse000733 1 15 4.38 ? Height bmse000733 1 16 3.22 ? Height bmse000733 1 17 3.12 ? Height bmse000733 1 18 1.63 ? Height bmse000733 1 19 9.39 ? Height bmse000733 1 20 9.20 ? Height bmse000733 1 21 0.86 ? Height bmse000733 1 22 15.00 ? Height bmse000733 1 23 13.91 ? Height bmse000733 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.0560 ? bmse000733 1 2 1 3.6545 ? bmse000733 1 3 1 2.5506 ? bmse000733 1 4 1 2.2501 ? bmse000733 1 5 1 2.2206 ? bmse000733 1 6 1 2.1628 ? bmse000733 1 7 1 2.1392 ? bmse000733 1 8 1 2.1094 ? bmse000733 1 9 1 1.9617 ? bmse000733 1 10 1 1.8987 ? bmse000733 1 11 1 1.8762 ? bmse000733 1 12 1 1.7481 ? bmse000733 1 13 1 1.6740 ? bmse000733 1 14 1 1.5975 ? bmse000733 1 15 1 1.4744 ? bmse000733 1 16 1 1.4339 ? bmse000733 1 17 1 1.3501 ? bmse000733 1 18 1 1.0702 ? bmse000733 1 19 1 1.0120 ? bmse000733 1 20 1 1.0029 ? bmse000733 1 21 1 0.9142 ? bmse000733 1 22 1 0.8608 ? bmse000733 1 23 1 0.7927 ? bmse000733 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 bmse000733 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000733 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000733 2 2 $software_2 ? ? bmse000733 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 2 2 ? ? bmse000733 2 3 ? ? bmse000733 2 4 ? ? bmse000733 2 5 ? ? bmse000733 2 6 ? ? bmse000733 2 7 ? ? bmse000733 2 8 ? ? bmse000733 2 9 ? ? bmse000733 2 10 ? ? bmse000733 2 11 ? ? bmse000733 2 12 ? ? bmse000733 2 13 ? ? bmse000733 2 14 ? ? bmse000733 2 15 ? ? bmse000733 2 16 ? ? bmse000733 2 17 ? ? bmse000733 2 18 ? ? bmse000733 2 19 ? ? bmse000733 2 20 ? ? bmse000733 2 21 ? ? bmse000733 2 22 ? ? bmse000733 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 186.362 ? ? ? ? bmse000733 2 2 1 140.927 ? ? ? ? bmse000733 2 3 1 129.605 ? ? ? ? bmse000733 2 4 1 74.523 ? ? ? ? bmse000733 2 5 1 73.649 ? ? ? ? bmse000733 2 6 1 49.314 ? ? ? ? bmse000733 2 7 1 48.969 ? ? ? ? bmse000733 2 8 1 44.727 ? ? ? ? bmse000733 2 9 1 38.240 ? ? ? ? bmse000733 2 10 1 37.208 ? ? ? ? bmse000733 2 11 1 37.052 ? ? ? ? bmse000733 2 12 1 36.445 ? ? ? ? bmse000733 2 13 1 34.688 ? ? ? ? bmse000733 2 14 1 33.760 ? ? ? ? bmse000733 2 15 1 32.123 ? ? ? ? bmse000733 2 16 1 29.697 ? ? ? ? bmse000733 2 17 1 29.582 ? ? ? ? bmse000733 2 18 1 28.772 ? ? ? ? bmse000733 2 19 1 26.947 ? ? ? ? bmse000733 2 20 1 26.444 ? ? ? ? bmse000733 2 21 1 21.968 ? ? ? ? bmse000733 2 22 1 19.613 ? ? ? ? bmse000733 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 186.362 ? ? ? 1 1 1 1 C28 ? bmse000733 2 2 1 ? ? 140.927 ? ? ? 1 1 1 1 C10 ? bmse000733 2 3 1 ? ? 129.605 ? ? ? 1 1 1 1 C9 ? bmse000733 2 4 1 ? ? 74.523 ? ? ? 1 1 1 1 C12 ? bmse000733 2 4 1 ? ? 74.523 ? ? ? 1 1 1 1 C24 ? bmse000733 2 5 1 ? ? 73.649 ? ? ? 1 1 1 1 C12 ? bmse000733 2 5 1 ? ? 73.649 ? ? ? 1 1 1 1 C24 ? bmse000733 2 6 1 ? ? 49.314 ? ? ? 1 1 1 1 C7 ? bmse000733 2 7 1 ? ? 48.969 ? ? ? 1 1 1 1 C11 ? bmse000733 2 8 1 ? ? 44.727 ? ? ? 1 1 1 1 C6 ? bmse000733 2 8 1 ? ? 44.727 ? ? ? 1 1 1 1 C8 ? bmse000733 2 9 1 ? ? 38.240 ? ? ? 1 1 1 1 C5 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C13 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C14 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C15 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C16 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C17 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C18 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C19 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C23 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C25 ? bmse000733 2 10 1 ? ? 37.208 ? ? ? 1 1 1 1 C27 ? bmse000733 2 11 1 ? ? 37.052 ? ? ? 1 1 1 1 C20 ? bmse000733 2 11 1 ? ? 37.052 ? ? ? 1 1 1 1 C6 ? bmse000733 2 11 1 ? ? 37.052 ? ? ? 1 1 1 1 C8 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C13 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C14 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C15 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C16 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C17 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C18 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C19 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C23 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C25 ? bmse000733 2 12 1 ? ? 36.445 ? ? ? 1 1 1 1 C27 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C13 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C14 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C15 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C16 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C17 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C18 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C19 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C23 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C25 ? bmse000733 2 13 1 ? ? 34.688 ? ? ? 1 1 1 1 C27 ? bmse000733 2 14 1 ? ? 33.760 ? ? ? 1 1 1 1 C20 ? bmse000733 2 14 1 ? ? 33.760 ? ? ? 1 1 1 1 C6 ? bmse000733 2 14 1 ? ? 33.760 ? ? ? 1 1 1 1 C8 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C13 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C14 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C15 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C16 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C17 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C18 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C19 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C23 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C25 ? bmse000733 2 15 1 ? ? 32.123 ? ? ? 1 1 1 1 C27 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C13 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C14 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C15 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C16 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C17 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C18 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C19 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C23 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C25 ? bmse000733 2 16 1 ? ? 29.697 ? ? ? 1 1 1 1 C27 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C13 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C14 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C15 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C16 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C17 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C18 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C19 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C23 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C25 ? bmse000733 2 17 1 ? ? 29.582 ? ? ? 1 1 1 1 C27 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C13 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C14 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C15 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C16 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C17 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C18 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C19 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C23 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C25 ? bmse000733 2 18 1 ? ? 28.772 ? ? ? 1 1 1 1 C27 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C13 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C14 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C15 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C16 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C17 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C18 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C19 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C23 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C25 ? bmse000733 2 19 1 ? ? 26.947 ? ? ? 1 1 1 1 C27 ? bmse000733 2 20 1 ? ? 26.444 ? ? ? 1 1 1 1 C21 ? bmse000733 2 21 1 ? ? 21.968 ? ? ? 1 1 1 1 C22 ? bmse000733 2 22 1 ? ? 19.613 ? ? ? 1 1 1 1 C26 ? bmse000733 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 ? ? bmse000733 2 2 ? ? bmse000733 2 3 ? ? bmse000733 2 4 ? ? bmse000733 2 5 ? ? bmse000733 2 6 ? ? bmse000733 2 7 ? ? bmse000733 2 8 ? ? bmse000733 2 9 ? ? bmse000733 2 10 ? ? bmse000733 2 11 ? ? bmse000733 2 12 ? ? bmse000733 2 13 ? ? bmse000733 2 14 ? ? bmse000733 2 15 ? ? bmse000733 2 16 ? ? bmse000733 2 17 ? ? bmse000733 2 18 ? ? bmse000733 2 19 ? ? bmse000733 2 20 ? ? bmse000733 2 21 ? ? bmse000733 2 22 ? ? bmse000733 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 7.89 ? Height bmse000733 2 2 6.61 ? Height bmse000733 2 3 6.01 ? Height bmse000733 2 4 5.60 ? Height bmse000733 2 5 5.19 ? Height bmse000733 2 6 11.35 ? Height bmse000733 2 7 5.86 ? Height bmse000733 2 8 5.52 ? Height bmse000733 2 9 11.50 ? Height bmse000733 2 10 4.39 ? Height bmse000733 2 11 10.44 ? Height bmse000733 2 12 7.84 ? Height bmse000733 2 13 5.85 ? Height bmse000733 2 14 6.02 ? Height bmse000733 2 15 3.71 ? Height bmse000733 2 16 4.45 ? Height bmse000733 2 17 4.60 ? Height bmse000733 2 18 7.91 ? Height bmse000733 2 19 3.86 ? Height bmse000733 2 20 14.20 ? Height bmse000733 2 21 14.08 ? Height bmse000733 2 22 15.00 ? Height bmse000733 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 1 186.3617 ? bmse000733 2 2 1 140.9266 ? bmse000733 2 3 1 129.6049 ? bmse000733 2 4 1 74.5228 ? bmse000733 2 5 1 73.6493 ? bmse000733 2 6 1 49.3135 ? bmse000733 2 7 1 48.9687 ? bmse000733 2 8 1 44.7272 ? bmse000733 2 9 1 38.2395 ? bmse000733 2 10 1 37.2075 ? bmse000733 2 11 1 37.0521 ? bmse000733 2 12 1 36.4447 ? bmse000733 2 13 1 34.6883 ? bmse000733 2 14 1 33.7602 ? bmse000733 2 15 1 32.1228 ? bmse000733 2 16 1 29.6965 ? bmse000733 2 17 1 29.5815 ? bmse000733 2 18 1 28.7718 ? bmse000733 2 19 1 26.9465 ? bmse000733 2 20 1 26.4440 ? bmse000733 2 21 1 21.9684 ? bmse000733 2 22 1 19.6131 ? bmse000733 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 bmse000733 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000733 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000733 3 2 $software_2 ? ? bmse000733 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 3 2 ? ? bmse000733 3 3 ? ? bmse000733 3 4 ? ? bmse000733 3 5 ? ? bmse000733 3 6 ? ? bmse000733 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.521 ? ? ? ? bmse000733 3 2 1 73.648 ? ? ? ? bmse000733 3 3 1 48.968 ? ? ? ? bmse000733 3 4 1 44.724 ? ? ? ? bmse000733 3 5 1 37.052 ? ? ? ? bmse000733 3 6 1 33.763 ? ? ? ? bmse000733 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.521 ? ? ? 1 1 1 1 C12 ? bmse000733 3 1 1 ? ? 74.521 ? ? ? 1 1 1 1 C24 ? bmse000733 3 2 1 ? ? 73.648 ? ? ? 1 1 1 1 C12 ? bmse000733 3 2 1 ? ? 73.648 ? ? ? 1 1 1 1 C24 ? bmse000733 3 3 1 ? ? 48.968 ? ? ? 1 1 1 1 C11 ? bmse000733 3 4 1 ? ? 44.724 ? ? ? 1 1 1 1 C6 ? bmse000733 3 4 1 ? ? 44.724 ? ? ? 1 1 1 1 C8 ? bmse000733 3 5 1 ? ? 37.052 ? ? ? 1 1 1 1 C20 ? bmse000733 3 5 1 ? ? 37.052 ? ? ? 1 1 1 1 C6 ? bmse000733 3 5 1 ? ? 37.052 ? ? ? 1 1 1 1 C8 ? bmse000733 3 6 1 ? ? 33.763 ? ? ? 1 1 1 1 C20 ? bmse000733 3 6 1 ? ? 33.763 ? ? ? 1 1 1 1 C6 ? bmse000733 3 6 1 ? ? 33.763 ? ? ? 1 1 1 1 C8 ? bmse000733 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 bmse000733 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000733 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000733 4 2 $software_2 ? ? bmse000733 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 4 2 ? ? bmse000733 4 3 ? ? bmse000733 4 4 ? ? bmse000733 4 5 ? ? bmse000733 4 6 ? ? bmse000733 4 7 ? ? bmse000733 4 8 ? ? bmse000733 4 9 ? ? bmse000733 4 10 ? ? bmse000733 4 11 ? ? bmse000733 4 12 ? ? bmse000733 4 13 ? ? bmse000733 4 14 ? ? bmse000733 4 15 ? ? bmse000733 4 16 ? ? bmse000733 4 17 ? ? bmse000733 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 74.522 ? positive ? ? bmse000733 4 2 1 73.650 ? positive ? ? bmse000733 4 3 1 48.969 ? positive ? ? bmse000733 4 4 1 44.724 ? positive ? ? bmse000733 4 5 1 37.207 ? negative ? ? bmse000733 4 6 1 37.051 ? positive ? ? bmse000733 4 7 1 36.445 ? negative ? ? bmse000733 4 8 1 34.689 ? negative ? ? bmse000733 4 9 1 33.763 ? positive ? ? bmse000733 4 10 1 32.127 ? negative ? ? bmse000733 4 11 1 29.702 ? negative ? ? bmse000733 4 12 1 29.583 ? negative ? ? bmse000733 4 13 1 28.777 ? negative ? ? bmse000733 4 14 1 26.943 ? negative ? ? bmse000733 4 15 1 26.443 ? positive ? ? bmse000733 4 16 1 21.969 ? positive ? ? bmse000733 4 17 1 19.612 ? positive ? ? bmse000733 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 74.522 ? ? ? 1 1 1 1 C12 ? bmse000733 4 1 1 ? ? 74.522 ? ? ? 1 1 1 1 C24 ? bmse000733 4 2 1 ? ? 73.650 ? ? ? 1 1 1 1 C12 ? bmse000733 4 2 1 ? ? 73.650 ? ? ? 1 1 1 1 C24 ? bmse000733 4 3 1 ? ? 48.969 ? ? ? 1 1 1 1 C11 ? bmse000733 4 4 1 ? ? 44.724 ? ? ? 1 1 1 1 C6 ? bmse000733 4 4 1 ? ? 44.724 ? ? ? 1 1 1 1 C8 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C13 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C14 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C15 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C16 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C17 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C18 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C19 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C23 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C25 ? bmse000733 4 5 1 ? ? 37.207 ? ? ? 1 1 1 1 C27 ? bmse000733 4 6 1 ? ? 37.051 ? ? ? 1 1 1 1 C20 ? bmse000733 4 6 1 ? ? 37.051 ? ? ? 1 1 1 1 C6 ? bmse000733 4 6 1 ? ? 37.051 ? ? ? 1 1 1 1 C8 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C13 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C14 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C15 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C16 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C17 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C18 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C19 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C23 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C25 ? bmse000733 4 7 1 ? ? 36.445 ? ? ? 1 1 1 1 C27 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C13 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C14 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C15 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C16 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C17 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C18 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C19 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C23 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C25 ? bmse000733 4 8 1 ? ? 34.689 ? ? ? 1 1 1 1 C27 ? bmse000733 4 9 1 ? ? 33.763 ? ? ? 1 1 1 1 C20 ? bmse000733 4 9 1 ? ? 33.763 ? ? ? 1 1 1 1 C6 ? bmse000733 4 9 1 ? ? 33.763 ? ? ? 1 1 1 1 C8 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C13 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C14 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C15 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C16 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C17 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C18 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C19 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C23 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C25 ? bmse000733 4 10 1 ? ? 32.127 ? ? ? 1 1 1 1 C27 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C13 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C14 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C15 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C16 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C17 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C18 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C19 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C23 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C25 ? bmse000733 4 11 1 ? ? 29.702 ? ? ? 1 1 1 1 C27 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C13 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C14 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C15 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C16 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C17 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C18 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C19 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C23 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C25 ? bmse000733 4 12 1 ? ? 29.583 ? ? ? 1 1 1 1 C27 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C13 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C14 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C15 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C16 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C17 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C18 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C19 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C23 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C25 ? bmse000733 4 13 1 ? ? 28.777 ? ? ? 1 1 1 1 C27 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C13 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C14 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C15 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C16 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C17 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C18 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C19 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C23 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C25 ? bmse000733 4 14 1 ? ? 26.943 ? ? ? 1 1 1 1 C27 ? bmse000733 4 15 1 ? ? 26.443 ? ? ? 1 1 1 1 C21 ? bmse000733 4 16 1 ? ? 21.969 ? ? ? 1 1 1 1 C22 ? bmse000733 4 17 1 ? ? 19.612 ? ? ? 1 1 1 1 C26 ? bmse000733 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000733 _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" ? 6493.50649350649 ? ? bmse000733 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000733 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 ? ? bmse000733 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 5 2 ? ? bmse000733 5 3 ? ? bmse000733 5 4 ? ? bmse000733 5 5 ? ? bmse000733 5 6 ? ? bmse000733 5 7 ? ? bmse000733 5 8 ? ? bmse000733 5 9 ? ? bmse000733 5 10 ? ? bmse000733 5 11 ? ? bmse000733 5 12 ? ? bmse000733 5 13 ? ? bmse000733 5 14 ? ? bmse000733 5 15 ? ? bmse000733 5 16 ? ? bmse000733 5 17 ? ? bmse000733 5 18 ? ? bmse000733 5 19 ? ? bmse000733 5 20 ? ? bmse000733 5 21 ? ? bmse000733 5 22 ? ? bmse000733 5 23 ? ? bmse000733 5 24 ? ? bmse000733 5 25 ? ? bmse000733 5 26 ? ? bmse000733 5 27 ? ? bmse000733 5 28 ? ? bmse000733 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.059 ? ? ? 1JCH bmse000733 5 1 2 74.568 ? ? ? 1JCH bmse000733 5 2 1 3.657 ? ? ? 1JCH bmse000733 5 2 2 73.704 ? ? ? 1JCH bmse000733 5 3 1 1.807 ? ? ? 1JCH bmse000733 5 3 2 48.977 ? ? ? 1JCH bmse000733 5 4 1 1.415 ? ? ? 1JCH bmse000733 5 4 2 44.758 ? ? ? 1JCH bmse000733 5 5 1 1.890 ? ? ? 1JCH bmse000733 5 5 2 37.235 ? ? ? 1JCH bmse000733 5 6 1 1.584 ? ? ? 1JCH bmse000733 5 6 2 37.251 ? ? ? 1JCH bmse000733 5 7 1 1.687 ? ? ? 1JCH bmse000733 5 7 2 37.134 ? ? ? 1JCH bmse000733 5 8 1 1.070 ? ? ? 1JCH bmse000733 5 8 2 37.134 ? ? ? 1JCH bmse000733 5 9 1 1.469 ? ? ? 1JCH bmse000733 5 9 2 37.067 ? ? ? 1JCH bmse000733 5 10 1 2.250 ? ? ? 1JCH bmse000733 5 10 2 36.548 ? ? ? 1JCH bmse000733 5 11 1 2.120 ? ? ? 1JCH bmse000733 5 11 2 36.548 ? ? ? 1JCH bmse000733 5 12 1 1.752 ? ? ? 1JCH bmse000733 5 12 2 34.781 ? ? ? 1JCH bmse000733 5 13 1 1.477 ? ? ? 1JCH bmse000733 5 13 2 34.781 ? ? ? 1JCH bmse000733 5 14 1 2.554 ? ? ? 1JCH bmse000733 5 14 2 33.906 ? ? ? 1JCH bmse000733 5 15 1 1.738 ? ? ? 1JCH bmse000733 5 15 2 32.212 ? ? ? 1JCH bmse000733 5 16 1 1.442 ? ? ? 1JCH bmse000733 5 16 2 32.212 ? ? ? 1JCH bmse000733 5 17 1 1.765 ? ? ? 1JCH bmse000733 5 17 2 29.822 ? ? ? 1JCH bmse000733 5 18 1 1.967 ? ? ? 1JCH bmse000733 5 18 2 29.713 ? ? ? 1JCH bmse000733 5 19 1 1.347 ? ? ? 1JCH bmse000733 5 19 2 29.768 ? ? ? 1JCH bmse000733 5 20 1 2.264 ? ? ? 1JCH bmse000733 5 20 2 28.886 ? ? ? 1JCH bmse000733 5 21 1 2.191 ? ? ? 1JCH bmse000733 5 21 2 28.872 ? ? ? 1JCH bmse000733 5 22 1 1.673 ? ? ? 1JCH bmse000733 5 22 2 28.859 ? ? ? 1JCH bmse000733 5 23 1 1.613 ? ? ? 1JCH bmse000733 5 23 2 28.845 ? ? ? 1JCH bmse000733 5 24 1 2.153 ? ? ? 1JCH bmse000733 5 24 2 27.081 ? ? ? 1JCH bmse000733 5 25 1 1.982 ? ? ? 1JCH bmse000733 5 25 2 27.081 ? ? ? 1JCH bmse000733 5 26 1 0.792 ? ? ? 1JCH bmse000733 5 26 2 26.579 ? ? ? 1JCH bmse000733 5 27 1 0.862 ? ? ? 1JCH bmse000733 5 27 2 22.101 ? ? ? 1JCH bmse000733 5 28 1 1.011 ? ? ? 1JCH bmse000733 5 28 2 19.683 ? ? ? 1JCH bmse000733 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.059 ? ? ? 1 1 1 1 H32 ? bmse000733 5 1 1 ? ? 4.059 ? ? ? 1 1 1 1 H56 ? bmse000733 5 1 2 ? ? 74.568 ? ? ? 1 1 1 1 C12 ? bmse000733 5 1 2 ? ? 74.568 ? ? ? 1 1 1 1 C24 ? bmse000733 5 2 1 ? ? 3.657 ? ? ? 1 1 1 1 H32 ? bmse000733 5 2 1 ? ? 3.657 ? ? ? 1 1 1 1 H56 ? bmse000733 5 2 2 ? ? 73.704 ? ? ? 1 1 1 1 C12 ? bmse000733 5 2 2 ? ? 73.704 ? ? ? 1 1 1 1 C24 ? bmse000733 5 3 1 ? ? 1.807 ? ? ? 1 1 1 1 H31 ? bmse000733 5 3 2 ? ? 48.977 ? ? ? 1 1 1 1 C11 ? bmse000733 5 4 1 ? ? 1.415 ? ? ? 1 1 1 1 H29 ? bmse000733 5 4 1 ? ? 1.415 ? ? ? 1 1 1 1 H30 ? bmse000733 5 4 2 ? ? 44.758 ? ? ? 1 1 1 1 C6 ? bmse000733 5 4 2 ? ? 44.758 ? ? ? 1 1 1 1 C8 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H29 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H30 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H33 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H34 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H35 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H36 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H37 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H38 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H39 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H40 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H41 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H42 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H43 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H44 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H45 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H46 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H47 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H54 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H55 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H57 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H58 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H64 ? bmse000733 5 5 1 ? ? 1.890 ? ? ? 1 1 1 1 H65 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C13 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C14 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C15 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C16 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C17 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C18 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C19 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C20 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C23 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C25 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C27 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C6 ? bmse000733 5 5 2 ? ? 37.235 ? ? ? 1 1 1 1 C8 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H29 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H30 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H33 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H34 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H35 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H36 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H37 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H38 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H39 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H40 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H41 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H42 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H43 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H44 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H45 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H46 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H47 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H54 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H55 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H57 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H58 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H64 ? bmse000733 5 6 1 ? ? 1.584 ? ? ? 1 1 1 1 H65 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C13 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C14 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C15 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C16 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C17 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C18 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C19 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C20 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C23 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C25 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C27 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C6 ? bmse000733 5 6 2 ? ? 37.251 ? ? ? 1 1 1 1 C8 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H29 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H30 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H33 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H34 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H35 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H36 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H37 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H38 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H39 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H40 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H41 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H42 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H43 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H44 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H45 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H46 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H47 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H54 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H55 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H57 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H58 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H64 ? bmse000733 5 7 1 ? ? 1.687 ? ? ? 1 1 1 1 H65 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C13 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C14 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C15 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C16 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C17 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C18 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C19 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C20 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C23 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C25 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C27 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C6 ? bmse000733 5 7 2 ? ? 37.134 ? ? ? 1 1 1 1 C8 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H29 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H30 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H33 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H34 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H35 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H36 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H37 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H38 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H39 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H40 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H41 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H42 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H43 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H44 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H45 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H46 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H47 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H54 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H55 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H57 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H58 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H64 ? bmse000733 5 8 1 ? ? 1.070 ? ? ? 1 1 1 1 H65 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C13 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C14 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C15 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C16 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C17 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C18 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C19 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C20 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C23 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C25 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C27 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C6 ? bmse000733 5 8 2 ? ? 37.134 ? ? ? 1 1 1 1 C8 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H29 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H30 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H33 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H34 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H35 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H36 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H37 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H38 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H39 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H40 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H41 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H42 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H43 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H44 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H45 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H46 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H47 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H54 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H55 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H57 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H58 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H64 ? bmse000733 5 9 1 ? ? 1.469 ? ? ? 1 1 1 1 H65 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C13 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C14 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C15 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C16 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C17 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C18 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C19 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C20 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C23 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C25 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C27 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C6 ? bmse000733 5 9 2 ? ? 37.067 ? ? ? 1 1 1 1 C8 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H33 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H34 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H35 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H36 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H37 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H38 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H39 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H40 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H41 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H42 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H43 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H44 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H45 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H46 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H54 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H55 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H57 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H58 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H64 ? bmse000733 5 10 1 ? ? 2.250 ? ? ? 1 1 1 1 H65 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C13 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C14 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C15 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C16 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C17 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C18 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C19 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C23 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C25 ? bmse000733 5 10 2 ? ? 36.548 ? ? ? 1 1 1 1 C27 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H33 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H34 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H35 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H36 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H37 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H38 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H39 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H40 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H41 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H42 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H43 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H44 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H45 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H46 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H54 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H55 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H57 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H58 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H64 ? bmse000733 5 11 1 ? ? 2.120 ? ? ? 1 1 1 1 H65 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C13 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C14 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C15 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C16 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C17 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C18 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C19 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C23 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C25 ? bmse000733 5 11 2 ? ? 36.548 ? ? ? 1 1 1 1 C27 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H33 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H34 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H35 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H36 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H37 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H38 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H39 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H40 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H41 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H42 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H43 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H44 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H45 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H46 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H54 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H55 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H57 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H58 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H64 ? bmse000733 5 12 1 ? ? 1.752 ? ? ? 1 1 1 1 H65 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C13 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C14 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C15 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C16 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C17 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C18 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C19 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C23 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C25 ? bmse000733 5 12 2 ? ? 34.781 ? ? ? 1 1 1 1 C27 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H33 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H34 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H35 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H36 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H37 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H38 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H39 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H40 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H41 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H42 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H43 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H44 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H45 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H46 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H54 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H55 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H57 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H58 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H64 ? bmse000733 5 13 1 ? ? 1.477 ? ? ? 1 1 1 1 H65 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C13 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C14 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C15 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C16 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C17 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C18 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C19 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C23 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C25 ? bmse000733 5 13 2 ? ? 34.781 ? ? ? 1 1 1 1 C27 ? bmse000733 5 14 1 ? ? 2.554 ? ? ? 1 1 1 1 H29 ? bmse000733 5 14 1 ? ? 2.554 ? ? ? 1 1 1 1 H30 ? bmse000733 5 14 1 ? ? 2.554 ? ? ? 1 1 1 1 H47 ? bmse000733 5 14 2 ? ? 33.906 ? ? ? 1 1 1 1 C20 ? bmse000733 5 14 2 ? ? 33.906 ? ? ? 1 1 1 1 C6 ? bmse000733 5 14 2 ? ? 33.906 ? ? ? 1 1 1 1 C8 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H33 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H34 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H35 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H36 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H37 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H38 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H39 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H40 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H41 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H42 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H43 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H44 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H45 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H46 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H54 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H55 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H57 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H58 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H64 ? bmse000733 5 15 1 ? ? 1.738 ? ? ? 1 1 1 1 H65 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C13 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C14 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C15 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C16 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C17 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C18 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C19 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C23 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C25 ? bmse000733 5 15 2 ? ? 32.212 ? ? ? 1 1 1 1 C27 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H33 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H34 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H35 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H36 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H37 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H38 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H39 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H40 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H41 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H42 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H43 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H44 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H45 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H46 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H54 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H55 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H57 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H58 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H64 ? bmse000733 5 16 1 ? ? 1.442 ? ? ? 1 1 1 1 H65 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C13 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C14 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C15 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C16 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C17 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C18 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C19 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C23 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C25 ? bmse000733 5 16 2 ? ? 32.212 ? ? ? 1 1 1 1 C27 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H33 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H34 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H35 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H36 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H37 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H38 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H39 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H40 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H41 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H42 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H43 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H44 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H45 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H46 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H54 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H55 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H57 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H58 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H64 ? bmse000733 5 17 1 ? ? 1.765 ? ? ? 1 1 1 1 H65 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C13 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C14 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C15 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C16 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C17 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C18 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C19 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C23 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C25 ? bmse000733 5 17 2 ? ? 29.822 ? ? ? 1 1 1 1 C27 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H33 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H34 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H35 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H36 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H37 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H38 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H39 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H40 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H41 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H42 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H43 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H44 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H45 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H46 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H54 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H55 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H57 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H58 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H64 ? bmse000733 5 18 1 ? ? 1.967 ? ? ? 1 1 1 1 H65 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C13 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C14 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C15 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C16 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C17 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C18 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C19 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C23 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C25 ? bmse000733 5 18 2 ? ? 29.713 ? ? ? 1 1 1 1 C27 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H33 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H34 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H35 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H36 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H37 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H38 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H39 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H40 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H41 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H42 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H43 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H44 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H45 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H46 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H54 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H55 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H57 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H58 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H64 ? bmse000733 5 19 1 ? ? 1.347 ? ? ? 1 1 1 1 H65 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C13 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C14 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C15 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C16 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C17 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C18 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C19 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C23 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C25 ? bmse000733 5 19 2 ? ? 29.768 ? ? ? 1 1 1 1 C27 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H33 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H34 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H35 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H36 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H37 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H38 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H39 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H40 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H41 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H42 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H43 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H44 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H45 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H46 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H54 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H55 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H57 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H58 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H64 ? bmse000733 5 20 1 ? ? 2.264 ? ? ? 1 1 1 1 H65 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C13 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C14 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C15 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C16 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C17 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C18 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C19 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C23 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C25 ? bmse000733 5 20 2 ? ? 28.886 ? ? ? 1 1 1 1 C27 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H33 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H34 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H35 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H36 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H37 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H38 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H39 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H40 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H41 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H42 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H43 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H44 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H45 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H46 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H54 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H55 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H57 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H58 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H64 ? bmse000733 5 21 1 ? ? 2.191 ? ? ? 1 1 1 1 H65 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C13 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C14 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C15 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C16 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C17 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C18 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C19 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C23 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C25 ? bmse000733 5 21 2 ? ? 28.872 ? ? ? 1 1 1 1 C27 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H33 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H34 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H35 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H36 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H37 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H38 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H39 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H40 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H41 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H42 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H43 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H44 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H45 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H46 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H54 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H55 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H57 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H58 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H64 ? bmse000733 5 22 1 ? ? 1.673 ? ? ? 1 1 1 1 H65 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C13 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C14 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C15 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C16 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C17 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C18 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C19 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C23 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C25 ? bmse000733 5 22 2 ? ? 28.859 ? ? ? 1 1 1 1 C27 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H33 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H34 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H35 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H36 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H37 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H38 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H39 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H40 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H41 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H42 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H43 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H44 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H45 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H46 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H54 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H55 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H57 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H58 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H64 ? bmse000733 5 23 1 ? ? 1.613 ? ? ? 1 1 1 1 H65 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C13 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C14 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C15 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C16 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C17 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C18 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C19 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C23 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C25 ? bmse000733 5 23 2 ? ? 28.845 ? ? ? 1 1 1 1 C27 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H33 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H34 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H35 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H36 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H37 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H38 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H39 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H40 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H41 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H42 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H43 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H44 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H45 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H46 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H54 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H55 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H57 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H58 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H64 ? bmse000733 5 24 1 ? ? 2.153 ? ? ? 1 1 1 1 H65 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C13 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C14 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C15 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C16 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C17 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C18 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C19 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C23 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C25 ? bmse000733 5 24 2 ? ? 27.081 ? ? ? 1 1 1 1 C27 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H33 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H34 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H35 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H36 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H37 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H38 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H39 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H40 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H41 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H42 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H43 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H44 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H45 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H46 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H54 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H55 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H57 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H58 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H64 ? bmse000733 5 25 1 ? ? 1.982 ? ? ? 1 1 1 1 H65 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C13 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C14 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C15 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C16 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C17 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C18 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C19 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C23 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C25 ? bmse000733 5 25 2 ? ? 27.081 ? ? ? 1 1 1 1 C27 ? bmse000733 5 26 1 ? ? 0.792 ? ? ? 1 1 1 1 H48 ? bmse000733 5 26 1 ? ? 0.792 ? ? ? 1 1 1 1 H49 ? bmse000733 5 26 1 ? ? 0.792 ? ? ? 1 1 1 1 H50 ? bmse000733 5 26 2 ? ? 26.579 ? ? ? 1 1 1 1 C21 ? bmse000733 5 27 1 ? ? 0.862 ? ? ? 1 1 1 1 H51 ? bmse000733 5 27 1 ? ? 0.862 ? ? ? 1 1 1 1 H52 ? bmse000733 5 27 1 ? ? 0.862 ? ? ? 1 1 1 1 H53 ? bmse000733 5 27 2 ? ? 22.101 ? ? ? 1 1 1 1 C22 ? bmse000733 5 28 1 ? ? 1.011 ? ? ? 1 1 1 1 H60 ? bmse000733 5 28 1 ? ? 1.011 ? ? ? 1 1 1 1 H61 ? bmse000733 5 28 1 ? ? 1.011 ? ? ? 1 1 1 1 H62 ? bmse000733 5 28 2 ? ? 19.683 ? ? ? 1 1 1 1 C26 ? bmse000733 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000733 _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" ? 6493.50649350649 ? ? bmse000733 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000733 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 ? ? bmse000733 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000733 6 2 ? ? bmse000733 6 3 ? ? bmse000733 6 4 ? ? bmse000733 6 5 ? ? bmse000733 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 0.857 ? ? ? LR bmse000733 6 1 2 74.467 ? ? ? LR bmse000733 6 2 1 0.856 ? ? ? LR bmse000733 6 2 2 49.232 ? ? ? LR bmse000733 6 3 1 0.856 ? ? ? LR bmse000733 6 3 2 140.892 ? ? ? LR bmse000733 6 4 1 1.002 ? ? ? LR bmse000733 6 4 2 48.859 ? ? ? LR bmse000733 6 5 1 0.787 ? ? ? LR bmse000733 6 5 2 44.714 ? ? ? LR bmse000733 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 0.857 ? ? ? 1 1 1 1 H51 ? bmse000733 6 1 1 ? ? 0.857 ? ? ? 1 1 1 1 H52 ? bmse000733 6 1 1 ? ? 0.857 ? ? ? 1 1 1 1 H53 ? bmse000733 6 1 2 ? ? 74.467 ? ? ? 1 1 1 1 C12 ? bmse000733 6 1 2 ? ? 74.467 ? ? ? 1 1 1 1 C24 ? bmse000733 6 2 1 ? ? 0.856 ? ? ? 1 1 1 1 H51 ? bmse000733 6 2 1 ? ? 0.856 ? ? ? 1 1 1 1 H52 ? bmse000733 6 2 1 ? ? 0.856 ? ? ? 1 1 1 1 H53 ? bmse000733 6 2 2 ? ? 49.232 ? ? ? 1 1 1 1 C11 ? bmse000733 6 3 1 ? ? 0.856 ? ? ? 1 1 1 1 H51 ? bmse000733 6 3 1 ? ? 0.856 ? ? ? 1 1 1 1 H52 ? bmse000733 6 3 1 ? ? 0.856 ? ? ? 1 1 1 1 H53 ? bmse000733 6 3 2 ? ? 140.892 ? ? ? 1 1 1 1 C10 ? bmse000733 6 4 1 ? ? 1.002 ? ? ? 1 1 1 1 H60 ? bmse000733 6 4 1 ? ? 1.002 ? ? ? 1 1 1 1 H61 ? bmse000733 6 4 1 ? ? 1.002 ? ? ? 1 1 1 1 H62 ? bmse000733 6 4 2 ? ? 48.859 ? ? ? 1 1 1 1 C11 ? bmse000733 6 5 1 ? ? 0.787 ? ? ? 1 1 1 1 H48 ? bmse000733 6 5 1 ? ? 0.787 ? ? ? 1 1 1 1 H49 ? bmse000733 6 5 1 ? ? 0.787 ? ? ? 1 1 1 1 H50 ? bmse000733 6 5 2 ? ? 44.714 ? ? ? 1 1 1 1 C6 ? bmse000733 6 5 2 ? ? 44.714 ? ? ? 1 1 1 1 C8 ? bmse000733 6 stop_ save_