data_bmse000292 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000292 _Entry.Title UDPglucuronate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-13 _Entry.Original_release_date 2006-04-13 _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 UDPglucuronate 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 Qiu Cui ? ? bmse000292 2 Ian Lewis ? ? bmse000292 3 Mark Anderson E. ? bmse000292 4 John Markley L. ? bmse000292 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 bmse000292 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000292 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 15 bmse000292 "1H chemical shifts" 13 bmse000292 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-04-13 2006-04-13 original BMRB "Original spectra from MMC" bmse000292 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000292 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000292 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000292 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000292 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000292 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000292 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000292 9 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000292 10 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000292 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000292 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000292 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000292 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000292 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000292 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000292 17 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from UDPglucuronate for database consistency" bmse000292 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000292 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165096 to database loop" bmse000292 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000292 21 2012-11-13 2012-11-13 update BMRB "removed existing spectral peaks" bmse000292 22 2012-11-13 2012-11-13 update BMRB "Updating assignments with fixed assignment file" bmse000292 23 2012-11-13 2012-11-13 update BMRB "removed existing assignments, existing spectral peaks" bmse000292 24 2012-11-13 2012-11-13 update BMRB "Updating assignments with fixed assignment file" bmse000292 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000292 _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. ? bmse000292 1 2 T. Barrett T. ? ? bmse000292 1 3 D. Benson D. A. ? bmse000292 1 4 S. Bryant S. H. ? bmse000292 1 5 K. Canese K. ? ? bmse000292 1 6 V. Chetvenin V. ? ? bmse000292 1 7 D. Church D. M. ? bmse000292 1 8 M. DiCuccio M. ? ? bmse000292 1 9 R. Edgar R. ? ? bmse000292 1 10 S. Federhen S. ? ? bmse000292 1 11 L. Geer L. Y. ? bmse000292 1 12 W. Helmberg W. ? ? bmse000292 1 13 Y. Kapustin Y. ? ? bmse000292 1 14 D. Kenton D. L. ? bmse000292 1 15 O. Khovayko O. ? ? bmse000292 1 16 D. Lipman D. J. ? bmse000292 1 17 T. Madden T. L. ? bmse000292 1 18 D. Maglott D. R. ? bmse000292 1 19 J. Ostell J. ? ? bmse000292 1 20 K. Pruitt K. D. ? bmse000292 1 21 G. Schuler G. D. ? bmse000292 1 22 L. Schriml L. M. ? bmse000292 1 23 E. Sequeira E. ? ? bmse000292 1 24 S. Sherry S. T. ? bmse000292 1 25 K. Sirotkin K. ? ? bmse000292 1 26 A. Souvorov A. ? ? bmse000292 1 27 G. Starchenko G. ? ? bmse000292 1 28 T. Suzek T. O. ? bmse000292 1 29 R. Tatusov R. ? ? bmse000292 1 30 T. Tatusova T. A. ? bmse000292 1 31 L. Bagner L. ? ? bmse000292 1 32 E. Yaschenko E. ? ? bmse000292 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000292 _Assembly.ID 1 _Assembly.Name 'UDP glucuronate' _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 UDPglucuronate 1 $UDPglucuronate yes native no no . . . bmse000292 1 stop_ save_ save_UDPglucuronate _Entity.Sf_category entity _Entity.Sf_framecode UDPglucuronate _Entity.Entry_ID bmse000292 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name UDPglucuronate _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 bmse000292 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 bmse000292 _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 $UDPglucuronate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000292 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 bmse000292 _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 $UDPglucuronate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000292 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000292 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'UDP glucuronate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/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 yes _Chem_comp.Formula 'C15 H22 N2 O18 P2' _Chem_comp.Formula_weight 580.2853020000 _Chem_comp.Formula_mono_iso_wt_nat 580.034284934 _Chem_comp.Formula_mono_iso_wt_13C 595.084607501 _Chem_comp.Formula_mono_iso_wt_15N 582.028354721 _Chem_comp.Formula_mono_iso_wt_13C_15N 597.0786772878 _Chem_comp.Image_file_name standards/UDPglucuronate/lit/3467.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/UDPglucuronate/lit/3467.mol _Chem_comp.Struct_file_format mol _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 UDPglucuronate synonym bmse000292 1 "URIDINE DIPHOSPHATE GLUCURONIC ACID" synonym bmse000292 1 UDP-glucuronate synonym bmse000292 1 UDP-D-glucuronate synonym bmse000292 1 UDPGA synonym bmse000292 1 "Udp glucuronic acid" synonym bmse000292 1 "alpha-D-Glucopyranuronic acid, 1-P'-ester with uridine 5'-(trihydrogen diphosphate)" synonym bmse000292 1 "Uridine 5'-diphospho-glucuronic acid" synonym bmse000292 1 "Uridine diphosphoglucuronic acid" synonym bmse000292 1 "Uridinediphosphoglucuronic acid" synonym bmse000292 1 "Udp-glucuronic acid" synonym bmse000292 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 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid ; IUPAC bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_TRADITIONAL bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_OPENEYE bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_CAS bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid ; IUPAC_SYSTEMATIC bmse000292 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O bmse000292 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 P1 P ? ? ? ? 7.1962 -0.5233 bmse000292 1 P2 P ? ? ? ? 6.3301 -2.0233 bmse000292 1 O3 O ? ? ? ? 6.3301 -1.0233 bmse000292 1 O4 O ? ? ? ? 8.0622 -0.0233 bmse000292 1 O5 O ? ? ? ? 6.3301 -3.0233 bmse000292 1 O6 O ? ? ? ? 6.6962 0.3427 bmse000292 1 O7 O ? ? ? ? 7.3301 -2.0233 bmse000292 1 O8 O ? ? ? ? 6.3301 -5.0233 bmse000292 1 O9 O ? ? ? ? 11.5054 1.7086 bmse000292 1 O10 O ? ? ? ? 10.0497 0.0918 bmse000292 1 O11 O ? ? ? ? 4.5981 -6.0233 bmse000292 1 O12 O ? ? ? ? 2.8660 -5.0233 bmse000292 1 O13 O ? ? ? ? 2.8660 -2.0233 bmse000292 1 O14 O ? ? ? ? 9.0327 2.4712 bmse000292 1 O15 O ? ? ? ? 4.5981 -3.0233 bmse000292 1 O16 O ? ? ? ? 7.6962 -1.3893 bmse000292 1 O17 O ? ? ? ? 5.3301 -2.0233 bmse000292 1 O18 O ? ? ? ? 2.0000 -3.5233 bmse000292 1 O19 O ? ? ? ? 11.9999 2.8882 bmse000292 1 O20 O ? ? ? ? 11.6378 6.3333 bmse000292 1 N21 N ? ? ? ? 10.4176 3.5927 bmse000292 1 N22 N ? ? ? ? 11.8189 4.6107 bmse000292 1 C23 C ? ? ? ? 8.0622 0.9767 bmse000292 1 C24 C ? ? ? ? 5.4641 -3.5233 bmse000292 1 C25 C ? ? ? ? 10.0109 2.6791 bmse000292 1 C26 C ? ? ? ? 8.9282 1.4767 bmse000292 1 C27 C ? ? ? ? 5.4641 -4.5233 bmse000292 1 C28 C ? ? ? ? 10.5109 1.8131 bmse000292 1 C29 C ? ? ? ? 9.8417 1.0700 bmse000292 1 C30 C ? ? ? ? 4.5981 -5.0233 bmse000292 1 C31 C ? ? ? ? 3.7321 -4.5233 bmse000292 1 C32 C ? ? ? ? 3.7321 -3.5233 bmse000292 1 C33 C ? ? ? ? 2.8660 -3.0233 bmse000292 1 C34 C ? ? ? ? 11.4121 3.6972 bmse000292 1 C35 C ? ? ? ? 11.2311 5.4198 bmse000292 1 C36 C ? ? ? ? 9.8298 4.4017 bmse000292 1 C37 C ? ? ? ? 10.2366 5.3152 bmse000292 1 H38 H ? ? ? ? 6.0762 0.3427 bmse000292 1 H39 H ? ? ? ? 7.6401 -2.5602 bmse000292 1 H40 H ? ? ? ? 6.8671 -4.7133 bmse000292 1 H41 H ? ? ? ? 11.7576 1.1422 bmse000292 1 H42 H ? ? ? ? 10.6393 -0.0998 bmse000292 1 H43 H ? ? ? ? 5.1350 -6.3333 bmse000292 1 H44 H ? ? ? ? 2.8660 -5.6433 bmse000292 1 H45 H ? ? ? ? 2.3291 -1.7133 bmse000292 1 H46 H ? ? ? ? 12.4355 4.6756 bmse000292 1 H47 H ? ? ? ? 7.8501 1.5593 bmse000292 1 H48 H ? ? ? ? 7.4516 0.8690 bmse000292 1 H49 H ? ? ? ? 6.0010 -3.8333 bmse000292 1 H50 H ? ? ? ? 10.6300 2.7116 bmse000292 1 H51 H ? ? ? ? 8.4082 1.8144 bmse000292 1 H52 H ? ? ? ? 5.4641 -5.1433 bmse000292 1 H53 H ? ? ? ? 10.7331 1.2343 bmse000292 1 H54 H ? ? ? ? 9.3599 0.6798 bmse000292 1 H55 H ? ? ? ? 5.1350 -5.3333 bmse000292 1 H56 H ? ? ? ? 3.7321 -5.1433 bmse000292 1 H57 H ? ? ? ? 3.7321 -2.9033 bmse000292 1 H58 H ? ? ? ? 9.2132 4.3369 bmse000292 1 H59 H ? ? ? ? 9.8721 5.8168 bmse000292 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000292 1 P2 P2 BMRB bmse000292 1 O3 O3 BMRB bmse000292 1 O4 O4 BMRB bmse000292 1 O5 O5 BMRB bmse000292 1 O6 O6 BMRB bmse000292 1 O7 O7 BMRB bmse000292 1 O8 O8 BMRB bmse000292 1 O9 O9 BMRB bmse000292 1 O10 O10 BMRB bmse000292 1 O11 O11 BMRB bmse000292 1 O12 O12 BMRB bmse000292 1 O13 O13 BMRB bmse000292 1 O14 O14 BMRB bmse000292 1 O15 O15 BMRB bmse000292 1 O16 O16 BMRB bmse000292 1 O17 O17 BMRB bmse000292 1 O18 O18 BMRB bmse000292 1 O19 O19 BMRB bmse000292 1 O20 O20 BMRB bmse000292 1 N21 N21 BMRB bmse000292 1 N22 N22 BMRB bmse000292 1 C23 C23 BMRB bmse000292 1 C24 C24 BMRB bmse000292 1 C25 C25 BMRB bmse000292 1 C26 C26 BMRB bmse000292 1 C27 C27 BMRB bmse000292 1 C28 C28 BMRB bmse000292 1 C29 C29 BMRB bmse000292 1 C30 C30 BMRB bmse000292 1 C31 C31 BMRB bmse000292 1 C32 C32 BMRB bmse000292 1 C33 C33 BMRB bmse000292 1 C34 C34 BMRB bmse000292 1 C35 C35 BMRB bmse000292 1 C36 C36 BMRB bmse000292 1 C37 C37 BMRB bmse000292 1 H38 H38 BMRB bmse000292 1 H39 H39 BMRB bmse000292 1 H40 H40 BMRB bmse000292 1 H41 H41 BMRB bmse000292 1 H42 H42 BMRB bmse000292 1 H43 H43 BMRB bmse000292 1 H44 H44 BMRB bmse000292 1 H45 H45 BMRB bmse000292 1 H46 H46 BMRB bmse000292 1 H47 H47 BMRB bmse000292 1 H48 H48 BMRB bmse000292 1 H49 H49 BMRB bmse000292 1 H50 H50 BMRB bmse000292 1 H51 H51 BMRB bmse000292 1 H52 H52 BMRB bmse000292 1 H53 H53 BMRB bmse000292 1 H54 H54 BMRB bmse000292 1 H55 H55 BMRB bmse000292 1 H56 H56 BMRB bmse000292 1 H57 H57 BMRB bmse000292 1 H58 H58 BMRB bmse000292 1 H59 H59 BMRB bmse000292 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 P1 O3 ? bmse000292 1 2 covalent SING P1 O4 ? bmse000292 1 3 covalent SING P1 O6 ? bmse000292 1 4 covalent DOUB P1 O16 ? bmse000292 1 5 covalent SING P2 O3 ? bmse000292 1 6 covalent SING P2 O5 ? bmse000292 1 7 covalent SING P2 O7 ? bmse000292 1 8 covalent DOUB P2 O17 ? bmse000292 1 9 covalent SING O4 C23 ? bmse000292 1 10 covalent SING C24 O5 ? bmse000292 1 11 covalent SING O6 H38 ? bmse000292 1 12 covalent SING O7 H39 ? bmse000292 1 13 covalent SING C27 O8 ? bmse000292 1 14 covalent SING O8 H40 ? bmse000292 1 15 covalent SING C28 O9 ? bmse000292 1 16 covalent SING O9 H41 ? bmse000292 1 17 covalent SING C29 O10 ? bmse000292 1 18 covalent SING O10 H42 ? bmse000292 1 19 covalent SING C30 O11 ? bmse000292 1 20 covalent SING O11 H43 ? bmse000292 1 21 covalent SING C31 O12 ? bmse000292 1 22 covalent SING O12 H44 ? bmse000292 1 23 covalent SING O13 C33 ? bmse000292 1 24 covalent SING O13 H45 ? bmse000292 1 25 covalent SING O14 C25 ? bmse000292 1 26 covalent SING O14 C26 ? bmse000292 1 27 covalent SING O15 C24 ? bmse000292 1 28 covalent SING O15 C32 ? bmse000292 1 29 covalent DOUB O18 C33 ? bmse000292 1 30 covalent DOUB O19 C34 ? bmse000292 1 31 covalent DOUB O20 C35 ? bmse000292 1 32 covalent SING C25 N21 ? bmse000292 1 33 covalent SING N21 C34 ? bmse000292 1 34 covalent SING N21 C36 ? bmse000292 1 35 covalent SING N22 C34 ? bmse000292 1 36 covalent SING N22 C35 ? bmse000292 1 37 covalent SING N22 H46 ? bmse000292 1 38 covalent SING C26 C23 ? bmse000292 1 39 covalent SING C23 H47 ? bmse000292 1 40 covalent SING C23 H48 ? bmse000292 1 41 covalent SING C24 C27 ? bmse000292 1 42 covalent SING C24 H49 ? bmse000292 1 43 covalent SING C25 C28 ? bmse000292 1 44 covalent SING C25 H50 ? bmse000292 1 45 covalent SING C26 C29 ? bmse000292 1 46 covalent SING C26 H51 ? bmse000292 1 47 covalent SING C27 C30 ? bmse000292 1 48 covalent SING C27 H52 ? bmse000292 1 49 covalent SING C28 C29 ? bmse000292 1 50 covalent SING C28 H53 ? bmse000292 1 51 covalent SING C29 H54 ? bmse000292 1 52 covalent SING C30 C31 ? bmse000292 1 53 covalent SING C30 H55 ? bmse000292 1 54 covalent SING C31 C32 ? bmse000292 1 55 covalent SING C31 H56 ? bmse000292 1 56 covalent SING C32 C33 ? bmse000292 1 57 covalent SING C32 H57 ? bmse000292 1 58 covalent SING C35 C37 ? bmse000292 1 59 covalent DOUB C36 C37 ? bmse000292 1 60 covalent SING C36 H58 ? bmse000292 1 61 covalent SING C37 H59 ? bmse000292 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 85165096 sid ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no PubChem 160632 sid ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no PubChem 3467 sid ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no PubChem 17473 cid ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no KEGG C00167 "compound ID" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no ChemIDplus 002616640 ? ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no "CAS Registry" 2616-64-0 "registry number" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no "CAS Registry" 3545-73-1 "registry number" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no "CAS Registry" 5918-40-1 "registry number" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no "CAS Registry" 14520-48-0 "registry number" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no "CAS Registry" 30329-32-9 "registry number" ? "UDP glucuronate" ? "matching entry" ? bmse000292 1 no PDB UGA "Chemical Component" ? "UDP glucuronate" ? "matching entry" ? bmse000292 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 bmse000292 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000292 _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 UDPglucuronate "natural abundance" 1 $UDPglucuronate ? Solute 100 ? ? mM ? Sigma "UDP-5'-diphospho-glucuronate" U5625 bmse000292 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000292 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000292 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000292 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000292 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 bmse000292 _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 bmse000292 1 temperature 298 ? K bmse000292 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000292 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000292 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000292 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000292 _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" ? ? bmse000292 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000292 2 Processing bmse000292 2 "Data analysis" bmse000292 2 "Peak picking" bmse000292 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000292 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000292 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000292 3 "Peak picking" bmse000292 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000292 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000292 _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_400 ? ? bmse000292 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000292 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000292 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000292 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000292 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000292 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/UDPglucuronate/nmr/bmse000292/1H/* "Time-domain (raw spectral data)" ? bmse000292 1 1 standards/UDPglucuronate/nmr/bmse000292/peak_lists/1H.list "Peak lists" ? bmse000292 1 1 standards/UDPglucuronate/nmr/bmse000292/spectra_png/1H.png "Spectral image" ? bmse000292 1 2 standards/UDPglucuronate/nmr/bmse000292/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000292 1 2 standards/UDPglucuronate/nmr/bmse000292/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000292 1 2 standards/UDPglucuronate/nmr/bmse000292/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000292 1 3 standards/UDPglucuronate/nmr/bmse000292/13C/* "Time-domain (raw spectral data)" ? bmse000292 1 3 standards/UDPglucuronate/nmr/bmse000292/peak_lists/13C.list "Peak lists" ? bmse000292 1 3 standards/UDPglucuronate/nmr/bmse000292/spectra_png/13C.png "Spectral image" ? bmse000292 1 4 standards/UDPglucuronate/nmr/bmse000292/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000292 1 4 standards/UDPglucuronate/nmr/bmse000292/peak_lists/DEPT_90.list "Peak lists" ? bmse000292 1 4 standards/UDPglucuronate/nmr/bmse000292/spectra_png/DEPT_90.png "Spectral image" ? bmse000292 1 5 standards/UDPglucuronate/nmr/bmse000292/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000292 1 5 standards/UDPglucuronate/nmr/bmse000292/peak_lists/DEPT_135.list "Peak lists" ? bmse000292 1 5 standards/UDPglucuronate/nmr/bmse000292/spectra_png/DEPT_135.png "Spectral image" ? bmse000292 1 6 standards/UDPglucuronate/nmr/bmse000292/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000292 1 6 standards/UDPglucuronate/nmr/bmse000292/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000292 1 6 standards/UDPglucuronate/nmr/bmse000292/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000292 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 bmse000292 _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 ? ? ? bmse000292 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000292 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 bmse000292 _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 bmse000292 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000292 1 3 "1D 13C" 1 $sample_1 bmse000292 1 4 "1D DEPT90" 1 $sample_1 bmse000292 1 5 "1D DEPT135" 1 $sample_1 bmse000292 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000292 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000292 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 C23 C 13 67.679 ? ? 1 ? ? ? C23 ? bmse000292 1 2 1 1 1 C24 C 13 98.084 ? ? 1 ? ? ? C24 ? bmse000292 1 3 1 1 1 C25 C 13 91.014 ? ? 1 ? ? ? C25 ? bmse000292 1 4 1 1 1 C26 C 13 85.989 ? ? 1 ? ? ? C26 ? bmse000292 1 5 1 1 1 C27 C 13 74.081 ? ? 1 ? ? ? C27 ? bmse000292 1 6 1 1 1 C28 C 13 76.498 ? ? 1 ? ? ? C28 ? bmse000292 1 7 1 1 1 C29 C 13 72.366 ? ? 1 ? ? ? C29 ? bmse000292 1 8 1 1 1 C30 C 13 75.301 ? ? 1 ? ? ? C30 ? bmse000292 1 9 1 1 1 C31 C 13 74.567 ? ? 1 ? ? ? C31 ? bmse000292 1 10 1 1 1 C32 C 13 75.76 ? ? 1 ? ? ? C32 ? bmse000292 1 11 1 1 1 C33 C 13 179.151 ? ? 1 ? ? ? C33 ? bmse000292 1 12 1 1 1 C34 C 13 154.612 ? ? 1 ? ? ? C34 ? bmse000292 1 13 1 1 1 C35 C 13 169.025 ? ? 1 ? ? ? C35 ? bmse000292 1 14 1 1 1 C36 C 13 144.284 ? ? 1 ? ? ? C36 ? bmse000292 1 15 1 1 1 C37 C 13 105.412 ? ? 1 ? ? ? C37 ? bmse000292 1 16 1 1 1 H47 H 1 4.202 ? ? 4 ? ? ? H47 ? bmse000292 1 17 1 1 1 H48 H 1 4.202 ? ? 4 ? ? ? H48 ? bmse000292 1 18 1 1 1 H49 H 1 5.612 ? ? 1 ? ? ? H49 ? bmse000292 1 19 1 1 1 H50 H 1 5.979 ? ? 4 ? ? ? H50 ? bmse000292 1 20 1 1 1 H51 H 1 4.202 ? ? 4 ? ? ? H51 ? bmse000292 1 21 1 1 1 H52 H 1 3.573 ? ? 1 ? ? ? H52 ? bmse000292 1 22 1 1 1 H53 H 1 4.363 ? ? 4 ? ? ? H53 ? bmse000292 1 23 1 1 1 H54 H 1 4.363 ? ? 4 ? ? ? H54 ? bmse000292 1 24 1 1 1 H55 H 1 3.775 ? ? 1 ? ? ? H55 ? bmse000292 1 25 1 1 1 H56 H 1 3.5 ? ? 1 ? ? ? H56 ? bmse000292 1 26 1 1 1 H57 H 1 4.202 ? ? 4 ? ? ? H57 ? bmse000292 1 27 1 1 1 H58 H 1 7.945 ? ? 1 ? ? ? H58 ? bmse000292 1 28 1 1 1 H59 H 1 5.979 ? ? 4 ? ? ? H59 ? bmse000292 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 bmse000292 _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" ? 4807.69230769231 ? ? bmse000292 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000292 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000292 1 2 ? ? bmse000292 1 3 ? ? bmse000292 1 4 ? ? bmse000292 1 5 ? ? bmse000292 1 6 ? ? bmse000292 1 7 ? ? bmse000292 1 8 ? ? bmse000292 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 ? 0.5 integration bmse000292 1 2 ? 0.5 integration bmse000292 1 3 ? 0.5 integration bmse000292 1 4 ? 0.5 integration bmse000292 1 5 ? 0.5 integration bmse000292 1 6 ? 0.5 integration bmse000292 1 7 ? 0.5 integration bmse000292 1 8 ? 0.5 integration bmse000292 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 7.945 ? ? ? d bmse000292 1 2 1 5.979 ? ? ? m bmse000292 1 3 1 5.612 ? ? ? dd bmse000292 1 4 1 4.363 ? ? ? d bmse000292 1 5 1 4.202 ? ? ? m bmse000292 1 6 1 3.775 ? ? ? t bmse000292 1 7 1 3.573 ? ? ? m bmse000292 1 8 1 3.5 ? ? ? t bmse000292 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 ? ? 7.945 ? ? ? 1 1 1 1 H58 ? bmse000292 1 2 1 ? ? 5.979 ? ? ? 1 1 1 1 H50 ? bmse000292 1 2 1 ? ? 5.979 ? ? ? 1 1 1 1 H59 ? bmse000292 1 3 1 ? ? 5.612 ? ? ? 1 1 1 1 H49 ? bmse000292 1 4 1 ? ? 4.363 ? ? ? 1 1 1 1 H53 ? bmse000292 1 4 1 ? ? 4.363 ? ? ? 1 1 1 1 H54 ? bmse000292 1 5 1 ? ? 4.202 ? ? ? 1 1 1 1 H47 ? bmse000292 1 5 1 ? ? 4.202 ? ? ? 1 1 1 1 H48 ? bmse000292 1 5 1 ? ? 4.202 ? ? ? 1 1 1 1 H51 ? bmse000292 1 5 1 ? ? 4.202 ? ? ? 1 1 1 1 H57 ? bmse000292 1 6 1 ? ? 3.775 ? ? ? 1 1 1 1 H55 ? bmse000292 1 7 1 ? ? 3.573 ? ? ? 1 1 1 1 H52 ? bmse000292 1 8 1 ? ? 3.5 ? ? ? 1 1 1 1 H56 ? bmse000292 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 ? ? bmse000292 1 2 ? ? bmse000292 1 3 ? ? bmse000292 1 4 ? ? bmse000292 1 5 ? ? bmse000292 1 6 ? ? bmse000292 1 7 ? ? bmse000292 1 8 ? ? bmse000292 1 9 ? ? bmse000292 1 10 ? ? bmse000292 1 11 ? ? bmse000292 1 12 ? ? bmse000292 1 13 ? ? bmse000292 1 14 ? ? bmse000292 1 15 ? ? bmse000292 1 16 ? ? bmse000292 1 17 ? ? bmse000292 1 18 ? ? bmse000292 1 19 ? ? bmse000292 1 20 ? ? bmse000292 1 21 ? ? bmse000292 1 22 ? ? bmse000292 1 23 ? ? bmse000292 1 24 ? ? bmse000292 1 25 ? ? bmse000292 1 26 ? ? bmse000292 1 27 ? ? bmse000292 1 28 ? ? bmse000292 1 29 ? ? bmse000292 1 30 ? ? bmse000292 1 31 ? ? bmse000292 1 32 ? ? bmse000292 1 33 ? ? bmse000292 1 34 ? ? bmse000292 1 35 ? ? bmse000292 1 36 ? ? bmse000292 1 37 ? ? bmse000292 1 38 ? ? bmse000292 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 38705 ? Height bmse000292 1 2 39973 ? Height bmse000292 1 3 31228 ? Height bmse000292 1 4 71583 ? Height bmse000292 1 5 40717 ? Height bmse000292 1 6 18756 ? Height bmse000292 1 7 20483 ? Height bmse000292 1 8 20188 ? Height bmse000292 1 9 19153 ? Height bmse000292 1 10 57396 ? Height bmse000292 1 11 65762 ? Height bmse000292 1 12 10582 ? Height bmse000292 1 13 26111 ? Height bmse000292 1 14 8068 ? Height bmse000292 1 15 8178 ? Height bmse000292 1 16 6512 ? Height bmse000292 1 17 16466 ? Height bmse000292 1 18 18947 ? Height bmse000292 1 19 14821 ? Height bmse000292 1 20 15910 ? Height bmse000292 1 21 16341 ? Height bmse000292 1 22 14277 ? Height bmse000292 1 23 7989 ? Height bmse000292 1 24 7549 ? Height bmse000292 1 25 40237 ? Height bmse000292 1 26 38942 ? Height bmse000292 1 27 15322 ? Height bmse000292 1 28 34345 ? Height bmse000292 1 29 22821 ? Height bmse000292 1 30 13283 ? Height bmse000292 1 31 22003 ? Height bmse000292 1 32 13910 ? Height bmse000292 1 33 11187 ? Height bmse000292 1 34 17301 ? Height bmse000292 1 35 10193 ? Height bmse000292 1 36 22379 ? Height bmse000292 1 37 31575 ? Height bmse000292 1 38 17772 ? Height bmse000292 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 7.956 ? bmse000292 1 2 1 7.935 ? bmse000292 1 3 1 5.988 ? bmse000292 1 4 1 5.979 ? bmse000292 1 5 1 5.958 ? bmse000292 1 6 1 5.625 ? bmse000292 1 7 1 5.617 ? bmse000292 1 8 1 5.607 ? bmse000292 1 9 1 5.598 ? bmse000292 1 10 1 4.368 ? bmse000292 1 11 1 4.359 ? bmse000292 1 12 1 4.348 ? bmse000292 1 13 1 4.279 ? bmse000292 1 14 1 4.256 ? bmse000292 1 15 1 4.245 ? bmse000292 1 16 1 4.239 ? bmse000292 1 17 1 4.226 ? bmse000292 1 18 1 4.215 ? bmse000292 1 19 1 4.195 ? bmse000292 1 20 1 4.188 ? bmse000292 1 21 1 4.182 ? bmse000292 1 22 1 4.175 ? bmse000292 1 23 1 4.166 ? bmse000292 1 24 1 4.158 ? bmse000292 1 25 1 4.145 ? bmse000292 1 26 1 4.120 ? bmse000292 1 27 1 3.799 ? bmse000292 1 28 1 3.776 ? bmse000292 1 29 1 3.751 ? bmse000292 1 30 1 3.594 ? bmse000292 1 31 1 3.586 ? bmse000292 1 32 1 3.579 ? bmse000292 1 33 1 3.570 ? bmse000292 1 34 1 3.561 ? bmse000292 1 35 1 3.554 ? bmse000292 1 36 1 3.525 ? bmse000292 1 37 1 3.501 ? bmse000292 1 38 1 3.477 ? bmse000292 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 bmse000292 _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" ? 25062.656641604 ? ? bmse000292 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000292 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000292 2 2 ? ? bmse000292 2 3 ? ? bmse000292 2 4 ? ? bmse000292 2 5 ? ? bmse000292 2 6 ? ? bmse000292 2 7 ? ? bmse000292 2 8 ? ? bmse000292 2 9 ? ? bmse000292 2 10 ? ? bmse000292 2 11 ? ? bmse000292 2 12 ? ? bmse000292 2 13 ? ? bmse000292 2 14 ? ? bmse000292 2 15 ? ? bmse000292 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 ? 0.5 integration bmse000292 2 2 ? 0.5 integration bmse000292 2 3 ? 0.5 integration bmse000292 2 4 ? 0.5 integration bmse000292 2 5 ? 0.5 integration bmse000292 2 6 ? 0.5 integration bmse000292 2 7 ? 0.5 integration bmse000292 2 8 ? 0.5 integration bmse000292 2 9 ? 0.5 integration bmse000292 2 10 ? 0.5 integration bmse000292 2 11 ? 0.5 integration bmse000292 2 12 ? 0.5 integration bmse000292 2 13 ? 0.5 integration bmse000292 2 14 ? 0.5 integration bmse000292 2 15 ? 0.5 integration bmse000292 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 1 179.151 ? ? ? s bmse000292 2 2 1 169.025 ? ? ? s bmse000292 2 3 1 154.612 ? ? ? s bmse000292 2 4 1 144.284 ? ? ? s bmse000292 2 5 1 105.412 ? ? ? s bmse000292 2 6 1 98.084 ? ? ? d bmse000292 2 7 1 91.014 ? ? ? s bmse000292 2 8 1 85.989 ? ? ? d bmse000292 2 9 1 76.498 ? ? ? s bmse000292 2 10 1 75.76 ? ? ? s bmse000292 2 11 1 75.301 ? ? ? s bmse000292 2 12 1 74.567 ? ? ? s bmse000292 2 13 1 74.081 ? ? ? d bmse000292 2 14 1 72.366 ? ? ? s bmse000292 2 15 1 67.679 ? ? ? d bmse000292 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 ? ? 179.151 ? ? ? 1 1 1 1 C33 ? bmse000292 2 2 1 ? ? 169.025 ? ? ? 1 1 1 1 C35 ? bmse000292 2 3 1 ? ? 154.612 ? ? ? 1 1 1 1 C34 ? bmse000292 2 4 1 ? ? 144.284 ? ? ? 1 1 1 1 C36 ? bmse000292 2 5 1 ? ? 105.412 ? ? ? 1 1 1 1 C37 ? bmse000292 2 6 1 ? ? 98.084 ? ? ? 1 1 1 1 C24 ? bmse000292 2 7 1 ? ? 91.014 ? ? ? 1 1 1 1 C25 ? bmse000292 2 8 1 ? ? 85.989 ? ? ? 1 1 1 1 C26 ? bmse000292 2 9 1 ? ? 76.498 ? ? ? 1 1 1 1 C28 ? bmse000292 2 10 1 ? ? 75.76 ? ? ? 1 1 1 1 C32 ? bmse000292 2 11 1 ? ? 75.301 ? ? ? 1 1 1 1 C30 ? bmse000292 2 12 1 ? ? 74.567 ? ? ? 1 1 1 1 C31 ? bmse000292 2 13 1 ? ? 74.081 ? ? ? 1 1 1 1 C27 ? bmse000292 2 14 1 ? ? 72.366 ? ? ? 1 1 1 1 C29 ? bmse000292 2 15 1 ? ? 67.679 ? ? ? 1 1 1 1 C23 ? bmse000292 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 ? ? bmse000292 2 2 ? ? bmse000292 2 3 ? ? bmse000292 2 4 ? ? bmse000292 2 5 ? ? bmse000292 2 6 ? ? bmse000292 2 7 ? ? bmse000292 2 8 ? ? bmse000292 2 9 ? ? bmse000292 2 10 ? ? bmse000292 2 11 ? ? bmse000292 2 12 ? ? bmse000292 2 13 ? ? bmse000292 2 14 ? ? bmse000292 2 15 ? ? bmse000292 2 16 ? ? bmse000292 2 17 ? ? bmse000292 2 18 ? ? bmse000292 2 19 ? ? bmse000292 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 390788192 ? Height bmse000292 2 2 425201760 ? Height bmse000292 2 3 335457120 ? Height bmse000292 2 4 660067264 ? Height bmse000292 2 5 855049344 ? Height bmse000292 2 6 464977728 ? Height bmse000292 2 7 476833824 ? Height bmse000292 2 8 902282112 ? Height bmse000292 2 9 453193184 ? Height bmse000292 2 10 467614272 ? Height bmse000292 2 11 919840320 ? Height bmse000292 2 12 767084224 ? Height bmse000292 2 13 851236160 ? Height bmse000292 2 14 870992512 ? Height bmse000292 2 15 466900032 ? Height bmse000292 2 16 464572320 ? Height bmse000292 2 17 1009423360 ? Height bmse000292 2 18 355500448 ? Height bmse000292 2 19 362863488 ? Height bmse000292 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 1 179.163 ? bmse000292 2 2 1 169.039 ? bmse000292 2 3 1 154.625 ? bmse000292 2 4 1 144.305 ? bmse000292 2 5 1 105.430 ? bmse000292 2 6 1 98.130 ? bmse000292 2 7 1 98.070 ? bmse000292 2 8 1 91.033 ? bmse000292 2 9 1 86.052 ? bmse000292 2 10 1 85.961 ? bmse000292 2 11 1 76.518 ? bmse000292 2 12 1 75.780 ? bmse000292 2 13 1 75.320 ? bmse000292 2 14 1 74.588 ? bmse000292 2 15 1 74.144 ? bmse000292 2 16 1 74.060 ? bmse000292 2 17 1 72.388 ? bmse000292 2 18 1 67.726 ? bmse000292 2 19 1 67.676 ? bmse000292 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 bmse000292 _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" ? 18115.9420289855 ? ? bmse000292 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000292 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000292 3 2 ? ? bmse000292 3 3 ? ? bmse000292 3 4 ? ? bmse000292 3 5 ? ? bmse000292 3 6 ? ? bmse000292 3 7 ? ? bmse000292 3 8 ? ? bmse000292 3 9 ? ? bmse000292 3 10 ? ? bmse000292 3 11 ? ? bmse000292 3 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 ? 0.5 integration bmse000292 3 2 ? 0.5 integration bmse000292 3 3 ? 0.5 integration bmse000292 3 4 ? 0.5 integration bmse000292 3 5 ? 0.5 integration bmse000292 3 6 ? 0.5 integration bmse000292 3 7 ? 0.5 integration bmse000292 3 8 ? 0.5 integration bmse000292 3 9 ? 0.5 integration bmse000292 3 10 ? 0.5 integration bmse000292 3 11 ? 0.5 integration bmse000292 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 1 144.292 ? ? ? s bmse000292 3 2 1 105.415 ? ? ? s bmse000292 3 3 1 98.085 ? ? ? d bmse000292 3 4 1 91.016 ? ? ? s bmse000292 3 5 1 85.988 ? ? ? d bmse000292 3 6 1 76.501 ? ? ? s bmse000292 3 7 1 75.762 ? ? ? s bmse000292 3 8 1 75.303 ? ? ? s bmse000292 3 9 1 74.57 ? ? ? s bmse000292 3 10 1 74.092 ? ? ? d bmse000292 3 11 1 72.369 ? ? ? s bmse000292 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 ? ? 144.292 ? ? ? 1 1 1 1 C36 ? bmse000292 3 2 1 ? ? 105.415 ? ? ? 1 1 1 1 C37 ? bmse000292 3 3 1 ? ? 98.085 ? ? ? 1 1 1 1 C24 ? bmse000292 3 4 1 ? ? 91.016 ? ? ? 1 1 1 1 C25 ? bmse000292 3 5 1 ? ? 85.988 ? ? ? 1 1 1 1 C26 ? bmse000292 3 6 1 ? ? 76.501 ? ? ? 1 1 1 1 C28 ? bmse000292 3 7 1 ? ? 75.762 ? ? ? 1 1 1 1 C32 ? bmse000292 3 8 1 ? ? 75.303 ? ? ? 1 1 1 1 C30 ? bmse000292 3 9 1 ? ? 74.57 ? ? ? 1 1 1 1 C31 ? bmse000292 3 10 1 ? ? 74.092 ? ? ? 1 1 1 1 C27 ? bmse000292 3 11 1 ? ? 72.369 ? ? ? 1 1 1 1 C29 ? bmse000292 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 bmse000292 _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" ? 18115.9420289855 ? ? bmse000292 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000292 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000292 4 2 ? ? bmse000292 4 3 ? ? bmse000292 4 4 ? ? bmse000292 4 5 ? ? bmse000292 4 6 ? ? bmse000292 4 7 ? ? bmse000292 4 8 ? ? bmse000292 4 9 ? ? bmse000292 4 10 ? ? bmse000292 4 11 ? ? bmse000292 4 12 ? ? bmse000292 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 1 144.292 ? positive ? s bmse000292 4 2 1 105.415 ? positive ? s bmse000292 4 3 1 98.085 ? positive ? d bmse000292 4 4 1 91.016 ? positive ? s bmse000292 4 5 1 85.988 ? positive ? d bmse000292 4 6 1 76.501 ? positive ? s bmse000292 4 7 1 75.762 ? positive ? s bmse000292 4 8 1 75.303 ? positive ? s bmse000292 4 9 1 74.57 ? positive ? s bmse000292 4 10 1 74.092 ? positive ? d bmse000292 4 11 1 72.369 ? positive ? s bmse000292 4 12 1 67.682 ? negative ? d bmse000292 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 ? ? 144.292 ? ? ? 1 1 1 1 C36 ? bmse000292 4 2 1 ? ? 105.415 ? ? ? 1 1 1 1 C37 ? bmse000292 4 3 1 ? ? 98.085 ? ? ? 1 1 1 1 C24 ? bmse000292 4 4 1 ? ? 91.016 ? ? ? 1 1 1 1 C25 ? bmse000292 4 5 1 ? ? 85.988 ? ? ? 1 1 1 1 C26 ? bmse000292 4 6 1 ? ? 76.501 ? ? ? 1 1 1 1 C28 ? bmse000292 4 7 1 ? ? 75.762 ? ? ? 1 1 1 1 C32 ? bmse000292 4 8 1 ? ? 75.303 ? ? ? 1 1 1 1 C30 ? bmse000292 4 9 1 ? ? 74.57 ? ? ? 1 1 1 1 C31 ? bmse000292 4 10 1 ? ? 74.092 ? ? ? 1 1 1 1 C27 ? bmse000292 4 11 1 ? ? 72.369 ? ? ? 1 1 1 1 C29 ? bmse000292 4 12 1 ? ? 67.682 ? ? ? 1 1 1 1 C23 ? bmse000292 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 bmse000292 _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" ? 4807.69230769231 ? ? bmse000292 5 2 C 13 "Full C" ? 12172.8545343883 ? ? bmse000292 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 ? ? bmse000292 5 3 $software_3 ? ? bmse000292 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000292 5 2 ? ? bmse000292 5 3 ? ? bmse000292 5 4 ? ? bmse000292 5 5 ? ? bmse000292 5 6 ? ? bmse000292 5 7 ? ? bmse000292 5 8 ? ? bmse000292 5 9 ? ? bmse000292 5 10 ? ? bmse000292 5 11 ? ? bmse000292 5 12 ? ? bmse000292 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 7.95 ? ? ? 1JCH bmse000292 5 1 2 144.221 ? ? ? 1JCH bmse000292 5 2 1 5.974 ? ? ? 1JCH bmse000292 5 2 2 105.27 ? ? ? 1JCH bmse000292 5 3 1 5.616 ? ? ? 1JCH bmse000292 5 3 2 97.979 ? ? ? 1JCH bmse000292 5 4 1 5.988 ? ? ? 1JCH bmse000292 5 4 2 90.927 ? ? ? 1JCH bmse000292 5 5 1 4.283 ? ? ? 1JCH bmse000292 5 5 2 85.86 ? ? ? 1JCH bmse000292 5 6 1 4.371 ? ? ? 1JCH bmse000292 5 6 2 76.425 ? ? ? 1JCH bmse000292 5 7 1 4.138 ? ? ? 1JCH bmse000292 5 7 2 75.662 ? ? ? 1JCH bmse000292 5 8 1 3.781 ? ? ? 1JCH bmse000292 5 8 2 75.191 ? ? ? 1JCH bmse000292 5 9 1 3.509 ? ? ? 1JCH bmse000292 5 9 2 74.476 ? ? ? 1JCH bmse000292 5 10 1 3.583 ? ? ? 1JCH bmse000292 5 10 2 74.032 ? ? ? 1JCH bmse000292 5 11 1 4.372 ? ? ? 1JCH bmse000292 5 11 2 72.255 ? ? ? 1JCH bmse000292 5 12 1 4.206 ? ? ? 1JCH bmse000292 5 12 2 67.554 ? ? ? 1JCH bmse000292 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 ? ? 7.95 ? ? ? 1 1 1 1 H58 1 bmse000292 5 1 2 ? ? 144.221 ? ? ? 1 1 1 1 C36 1 bmse000292 5 2 1 ? ? 5.974 ? ? ? 1 1 1 1 H50 1 bmse000292 5 2 1 ? ? 5.974 ? ? ? 1 1 1 1 H59 1 bmse000292 5 2 2 ? ? 105.27 ? ? ? 1 1 1 1 C37 1 bmse000292 5 3 1 ? ? 5.616 ? ? ? 1 1 1 1 H49 1 bmse000292 5 3 2 ? ? 97.979 ? ? ? 1 1 1 1 C24 1 bmse000292 5 4 1 ? ? 5.988 ? ? ? 1 1 1 1 H50 1 bmse000292 5 4 1 ? ? 5.988 ? ? ? 1 1 1 1 H59 1 bmse000292 5 4 2 ? ? 90.927 ? ? ? 1 1 1 1 C25 1 bmse000292 5 5 1 ? ? 4.283 ? ? ? 1 1 1 1 H47 1 bmse000292 5 5 1 ? ? 4.283 ? ? ? 1 1 1 1 H48 1 bmse000292 5 5 1 ? ? 4.283 ? ? ? 1 1 1 1 H51 1 bmse000292 5 5 1 ? ? 4.283 ? ? ? 1 1 1 1 H57 1 bmse000292 5 5 2 ? ? 85.86 ? ? ? 1 1 1 1 C26 1 bmse000292 5 6 1 ? ? 4.371 ? ? ? 1 1 1 1 H53 1 bmse000292 5 6 2 ? ? 76.425 ? ? ? 1 1 1 1 C28 1 bmse000292 5 7 1 ? ? 4.138 ? ? ? 1 1 1 1 H47 1 bmse000292 5 7 1 ? ? 4.138 ? ? ? 1 1 1 1 H48 1 bmse000292 5 7 1 ? ? 4.138 ? ? ? 1 1 1 1 H51 1 bmse000292 5 7 1 ? ? 4.138 ? ? ? 1 1 1 1 H57 1 bmse000292 5 7 2 ? ? 75.662 ? ? ? 1 1 1 1 C32 1 bmse000292 5 8 1 ? ? 3.781 ? ? ? 1 1 1 1 H55 1 bmse000292 5 8 2 ? ? 75.191 ? ? ? 1 1 1 1 C30 1 bmse000292 5 9 1 ? ? 3.509 ? ? ? 1 1 1 1 H56 1 bmse000292 5 9 2 ? ? 74.476 ? ? ? 1 1 1 1 C31 1 bmse000292 5 10 1 ? ? 3.583 ? ? ? 1 1 1 1 H52 1 bmse000292 5 10 2 ? ? 74.032 ? ? ? 1 1 1 1 C27 1 bmse000292 5 11 1 ? ? 4.372 ? ? ? 1 1 1 1 H54 1 bmse000292 5 11 2 ? ? 72.255 ? ? ? 1 1 1 1 C29 1 bmse000292 5 12 1 ? ? 4.206 ? ? ? 1 1 1 1 H47 1 bmse000292 5 12 1 ? ? 4.206 ? ? ? 1 1 1 1 H48 1 bmse000292 5 12 1 ? ? 4.206 ? ? ? 1 1 1 1 H51 1 bmse000292 5 12 1 ? ? 4.206 ? ? ? 1 1 1 1 H57 1 bmse000292 5 12 2 ? ? 67.554 ? ? ? 1 1 1 1 C23 1 bmse000292 5 stop_ save_