data_bmse000188 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000188 _Entry.Title uridine_5_diphospho_N_acetlyglucosamine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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 uridine_5_diphospho_N_acetlyglucosamine 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 ? ? bmse000188 2 Ian Lewis ? ? bmse000188 3 Mark Anderson E. ? bmse000188 4 John Markley L. ? bmse000188 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 bmse000188 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000188 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000188 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000188 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000188 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000188 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000188 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000188 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000188 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000188 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000188 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000188 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000188 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000188 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000188 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000188 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000188 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000188 18 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from Uridine 5'-Diphospho-N-Acetlyglucosamine for database consistency" bmse000188 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000188 20 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165008 to database loop" bmse000188 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000188 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000188 _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. ? bmse000188 1 2 T. Barrett T. ? ? bmse000188 1 3 D. Benson D. A. ? bmse000188 1 4 S. Bryant S. H. ? bmse000188 1 5 K. Canese K. ? ? bmse000188 1 6 V. Chetvenin V. ? ? bmse000188 1 7 D. Church D. M. ? bmse000188 1 8 M. DiCuccio M. ? ? bmse000188 1 9 R. Edgar R. ? ? bmse000188 1 10 S. Federhen S. ? ? bmse000188 1 11 L. Geer L. Y. ? bmse000188 1 12 W. Helmberg W. ? ? bmse000188 1 13 Y. Kapustin Y. ? ? bmse000188 1 14 D. Kenton D. L. ? bmse000188 1 15 O. Khovayko O. ? ? bmse000188 1 16 D. Lipman D. J. ? bmse000188 1 17 T. Madden T. L. ? bmse000188 1 18 D. Maglott D. R. ? bmse000188 1 19 J. Ostell J. ? ? bmse000188 1 20 K. Pruitt K. D. ? bmse000188 1 21 G. Schuler G. D. ? bmse000188 1 22 L. Schriml L. M. ? bmse000188 1 23 E. Sequeira E. ? ? bmse000188 1 24 S. Sherry S. T. ? bmse000188 1 25 K. Sirotkin K. ? ? bmse000188 1 26 A. Souvorov A. ? ? bmse000188 1 27 G. Starchenko G. ? ? bmse000188 1 28 T. Suzek T. O. ? bmse000188 1 29 R. Tatusov R. ? ? bmse000188 1 30 T. Tatusova T. A. ? bmse000188 1 31 L. Bagner L. ? ? bmse000188 1 32 E. Yaschenko E. ? ? bmse000188 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000188 _Assembly.ID 1 _Assembly.Name "Uridine 5'-diphospho-N-acetlyglucosamine" _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 uridine_5_diphospho_N_acetlyglucosamine 1 $uridine_5_diphospho_N_acetlyglucosamine yes native no no . . . bmse000188 1 stop_ save_ save_uridine_5_diphospho_N_acetlyglucosamine _Entity.Sf_category entity _Entity.Sf_framecode uridine_5_diphospho_N_acetlyglucosamine _Entity.Entry_ID bmse000188 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "Uridine 5'-Diphospho-N-Acetlyglucosamine" _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 bmse000188 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 bmse000188 _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 $uridine_5_diphospho_N_acetlyglucosamine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000188 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 bmse000188 _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 $uridine_5_diphospho_N_acetlyglucosamine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000188 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000188 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "Uridine 5'-diphospho-N-acetlyglucosamine" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/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 'C17 H27 N3 O17 P2' _Chem_comp.Formula_weight 607.3537020000 _Chem_comp.Formula_mono_iso_wt_nat 607.081569478 _Chem_comp.Formula_mono_iso_wt_13C 624.138601721 _Chem_comp.Formula_mono_iso_wt_15N 610.072674158 _Chem_comp.Formula_mono_iso_wt_13C_15N 627.1297064002 _Chem_comp.Image_file_name standards/uridine_5_diphospho_N_acetlyglucosamine/lit/154007.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/uridine_5_diphospho_N_acetlyglucosamine/lit/154007.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 "Uridine diphosphate-N-acetylglucosamine" synonym bmse000188 1 Udpgnac synonym bmse000188 1 "Udp acetylglucosamine" synonym bmse000188 1 "Uridine pyrophosphoacetylglucosamine" synonym bmse000188 1 "Uridine diphospho-N-acetylglucosamine" synonym bmse000188 1 "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl) ester" synonym bmse000188 1 "URIDINE DIPHOSPHATE N-ACETYLGLUCOSAMINE" synonym bmse000188 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,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC bmse000188 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_TRADITIONAL bmse000188 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_CAS bmse000188 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy]phosphinic acid ; IUPAC_OPENEYE bmse000188 1 ; [[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxy-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmse000188 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O ; bmse000188 1 canonical CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O bmse000188 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 C1 C ? ? ? ? 10.9528 2.1317 bmse000188 1 C2 C ? ? ? ? 2.0000 2.7657 bmse000188 1 C3 C ? ? ? ? 2.4067 1.8522 bmse000188 1 C4 C ? ? ? ? 11.8189 -3.3683 bmse000188 1 C5 C ? ? ? ? 5.7567 -0.8683 bmse000188 1 C6 C ? ? ? ? 2.5878 3.5748 bmse000188 1 C7 C ? ? ? ? 3.9890 2.5567 bmse000188 1 C8 C ? ? ? ? 11.8189 -2.3683 bmse000188 1 C9 C ? ? ? ? 4.8907 -0.3683 bmse000188 1 C10 C ? ? ? ? 11.8189 -0.3683 bmse000188 1 C11 C ? ? ? ? 12.6849 -1.8683 bmse000188 1 C12 C ? ? ? ? 3.9771 -0.7750 bmse000188 1 C13 C ? ? ? ? 12.6849 -0.8683 bmse000188 1 C14 C ? ? ? ? 3.3080 -0.0319 bmse000188 1 C15 C ? ? ? ? 3.8080 0.8341 bmse000188 1 C16 C ? ? ? ? 10.9528 -0.8683 bmse000188 1 C17 C ? ? ? ? 10.9528 1.1317 bmse000188 1 N18 N ? ? ? ? 3.5823 3.4702 bmse000188 1 N19 N ? ? ? ? 11.8189 0.6317 bmse000188 1 N20 N ? ? ? ? 3.4013 1.7477 bmse000188 1 O21 O ? ? ? ? 10.9528 -3.8683 bmse000188 1 O22 O ? ? ? ? 13.5509 -2.3683 bmse000188 1 O23 O ? ? ? ? 3.7692 -1.7532 bmse000188 1 O24 O ? ? ? ? 13.5509 -0.3683 bmse000188 1 O25 O ? ? ? ? 2.3135 -0.1364 bmse000188 1 O26 O ? ? ? ? 6.9887 -1.7343 bmse000188 1 O27 O ? ? ? ? 8.7208 -0.0023 bmse000188 1 O28 O ? ? ? ? 2.1810 4.4883 bmse000188 1 O29 O ? ? ? ? 4.9836 2.4522 bmse000188 1 O30 O ? ? ? ? 10.0868 0.6317 bmse000188 1 O31 O ? ? ? ? 7.9887 -0.0023 bmse000188 1 O32 O ? ? ? ? 9.7208 -1.7343 bmse000188 1 O33 O ? ? ? ? 10.9528 -1.8683 bmse000188 1 O34 O ? ? ? ? 4.7861 0.6262 bmse000188 1 O35 O ? ? ? ? 6.6227 -0.3683 bmse000188 1 O36 O ? ? ? ? 10.0868 -0.3683 bmse000188 1 O37 O ? ? ? ? 8.3548 -1.3683 bmse000188 1 P38 P ? ? ? ? 7.4887 -0.8683 bmse000188 1 P39 P ? ? ? ? 9.2208 -0.8683 bmse000188 1 H40 H ? ? ? ? 11.5728 2.1317 bmse000188 1 H41 H ? ? ? ? 10.9528 2.7517 bmse000188 1 H42 H ? ? ? ? 10.3328 2.1317 bmse000188 1 H43 H ? ? ? ? 1.3834 2.8306 bmse000188 1 H44 H ? ? ? ? 2.0423 1.3506 bmse000188 1 H45 H ? ? ? ? 12.0309 -3.9509 bmse000188 1 H46 H ? ? ? ? 12.4295 -3.2606 bmse000188 1 H47 H ? ? ? ? 5.3582 -1.3433 bmse000188 1 H48 H ? ? ? ? 6.1552 -1.3433 bmse000188 1 H49 H ? ? ? ? 11.2819 -2.6783 bmse000188 1 H50 H ? ? ? ? 5.4106 -0.0306 bmse000188 1 H51 H ? ? ? ? 11.2819 -0.0583 bmse000188 1 H52 H ? ? ? ? 12.6849 -2.4883 bmse000188 1 H53 H ? ? ? ? 4.4590 -1.1652 bmse000188 1 H54 H ? ? ? ? 13.2218 -1.1783 bmse000188 1 H55 H ? ? ? ? 3.0858 -0.6107 bmse000188 1 H56 H ? ? ? ? 3.1888 0.8666 bmse000188 1 H57 H ? ? ? ? 10.9528 -0.2483 bmse000188 1 H58 H ? ? ? ? 3.9467 3.9718 bmse000188 1 H59 H ? ? ? ? 12.3558 0.9417 bmse000188 1 H60 H ? ? ? ? 10.9528 -4.4883 bmse000188 1 H61 H ? ? ? ? 13.5509 -2.9883 bmse000188 1 H62 H ? ? ? ? 3.1796 -1.9448 bmse000188 1 H63 H ? ? ? ? 14.0879 -0.6783 bmse000188 1 H64 H ? ? ? ? 2.0613 -0.7028 bmse000188 1 H65 H ? ? ? ? 7.2987 -2.2713 bmse000188 1 H66 H ? ? ? ? 9.0308 0.5347 bmse000188 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000188 1 C2 C2 BMRB bmse000188 1 C3 C3 BMRB bmse000188 1 C4 C4 BMRB bmse000188 1 C5 C5 BMRB bmse000188 1 C6 C6 BMRB bmse000188 1 C7 C7 BMRB bmse000188 1 C8 C8 BMRB bmse000188 1 C9 C9 BMRB bmse000188 1 C10 C10 BMRB bmse000188 1 C11 C11 BMRB bmse000188 1 C12 C12 BMRB bmse000188 1 C13 C13 BMRB bmse000188 1 C14 C14 BMRB bmse000188 1 C15 C15 BMRB bmse000188 1 C16 C16 BMRB bmse000188 1 C17 C17 BMRB bmse000188 1 N18 N18 BMRB bmse000188 1 N19 N19 BMRB bmse000188 1 N20 N20 BMRB bmse000188 1 O21 O21 BMRB bmse000188 1 O22 O22 BMRB bmse000188 1 O23 O23 BMRB bmse000188 1 O24 O24 BMRB bmse000188 1 O25 O25 BMRB bmse000188 1 O26 O26 BMRB bmse000188 1 O27 O27 BMRB bmse000188 1 O28 O28 BMRB bmse000188 1 O29 O29 BMRB bmse000188 1 O30 O30 BMRB bmse000188 1 O31 O31 BMRB bmse000188 1 O32 O32 BMRB bmse000188 1 O33 O33 BMRB bmse000188 1 O34 O34 BMRB bmse000188 1 O35 O35 BMRB bmse000188 1 O36 O36 BMRB bmse000188 1 O37 O37 BMRB bmse000188 1 P38 P38 BMRB bmse000188 1 P39 P39 BMRB bmse000188 1 H40 H40 BMRB bmse000188 1 H41 H41 BMRB bmse000188 1 H42 H42 BMRB bmse000188 1 H43 H43 BMRB bmse000188 1 H44 H44 BMRB bmse000188 1 H45 H45 BMRB bmse000188 1 H46 H46 BMRB bmse000188 1 H47 H47 BMRB bmse000188 1 H48 H48 BMRB bmse000188 1 H49 H49 BMRB bmse000188 1 H50 H50 BMRB bmse000188 1 H51 H51 BMRB bmse000188 1 H52 H52 BMRB bmse000188 1 H53 H53 BMRB bmse000188 1 H54 H54 BMRB bmse000188 1 H55 H55 BMRB bmse000188 1 H56 H56 BMRB bmse000188 1 H57 H57 BMRB bmse000188 1 H58 H58 BMRB bmse000188 1 H59 H59 BMRB bmse000188 1 H60 H60 BMRB bmse000188 1 H61 H61 BMRB bmse000188 1 H62 H62 BMRB bmse000188 1 H63 H63 BMRB bmse000188 1 H64 H64 BMRB bmse000188 1 H65 H65 BMRB bmse000188 1 H66 H66 BMRB bmse000188 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 C1 C17 ? bmse000188 1 2 covalent SING C1 H40 ? bmse000188 1 3 covalent SING C1 H41 ? bmse000188 1 4 covalent SING C1 H42 ? bmse000188 1 5 covalent DOUB C2 C3 ? bmse000188 1 6 covalent SING C2 C6 ? bmse000188 1 7 covalent SING C2 H43 ? bmse000188 1 8 covalent SING C3 N20 ? bmse000188 1 9 covalent SING C3 H44 ? bmse000188 1 10 covalent SING C8 C4 ? bmse000188 1 11 covalent SING C4 O21 ? bmse000188 1 12 covalent SING C4 H45 ? bmse000188 1 13 covalent SING C4 H46 ? bmse000188 1 14 covalent SING C9 C5 ? bmse000188 1 15 covalent SING C5 O35 ? bmse000188 1 16 covalent SING C5 H47 ? bmse000188 1 17 covalent SING C5 H48 ? bmse000188 1 18 covalent SING C6 N18 ? bmse000188 1 19 covalent DOUB C6 O28 ? bmse000188 1 20 covalent SING C7 N18 ? bmse000188 1 21 covalent SING C7 N20 ? bmse000188 1 22 covalent DOUB C7 O29 ? bmse000188 1 23 covalent SING C8 C11 ? bmse000188 1 24 covalent SING C8 O33 ? bmse000188 1 25 covalent SING C8 H49 ? bmse000188 1 26 covalent SING C9 C12 ? bmse000188 1 27 covalent SING C9 O34 ? bmse000188 1 28 covalent SING C9 H50 ? bmse000188 1 29 covalent SING C10 C13 ? bmse000188 1 30 covalent SING C10 C16 ? bmse000188 1 31 covalent SING C10 N19 ? bmse000188 1 32 covalent SING C10 H51 ? bmse000188 1 33 covalent SING C11 C13 ? bmse000188 1 34 covalent SING C11 O22 ? bmse000188 1 35 covalent SING C11 H52 ? bmse000188 1 36 covalent SING C12 C14 ? bmse000188 1 37 covalent SING C12 O23 ? bmse000188 1 38 covalent SING C12 H53 ? bmse000188 1 39 covalent SING C13 O24 ? bmse000188 1 40 covalent SING C13 H54 ? bmse000188 1 41 covalent SING C14 C15 ? bmse000188 1 42 covalent SING C14 O25 ? bmse000188 1 43 covalent SING C14 H55 ? bmse000188 1 44 covalent SING C15 N20 ? bmse000188 1 45 covalent SING C15 O34 ? bmse000188 1 46 covalent SING C15 H56 ? bmse000188 1 47 covalent SING C16 O33 ? bmse000188 1 48 covalent SING C16 O36 ? bmse000188 1 49 covalent SING C16 H57 ? bmse000188 1 50 covalent SING C17 N19 ? bmse000188 1 51 covalent DOUB C17 O30 ? bmse000188 1 52 covalent SING N18 H58 ? bmse000188 1 53 covalent SING N19 H59 ? bmse000188 1 54 covalent SING O21 H60 ? bmse000188 1 55 covalent SING O22 H61 ? bmse000188 1 56 covalent SING O23 H62 ? bmse000188 1 57 covalent SING O24 H63 ? bmse000188 1 58 covalent SING O25 H64 ? bmse000188 1 59 covalent SING O26 P38 ? bmse000188 1 60 covalent SING O26 H65 ? bmse000188 1 61 covalent SING O27 P39 ? bmse000188 1 62 covalent SING O27 H66 ? bmse000188 1 63 covalent DOUB O31 P38 ? bmse000188 1 64 covalent DOUB O32 P39 ? bmse000188 1 65 covalent SING O35 P38 ? bmse000188 1 66 covalent SING O36 P39 ? bmse000188 1 67 covalent SING O37 P38 ? bmse000188 1 68 covalent SING O37 P39 ? bmse000188 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 85165008 sid ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no PubChem 154007 sid ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no PubChem 10705 cid ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no "CAS Registry" 16426-39-4 "registry number" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no "CAS Registry" 28508-02-3 "registry number" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no "CAS Registry" 528-04-1 "registry number" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no "CAS Registry" 5547-44-4 "registry number" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no "CAS Registry" 83332-40-5 "registry number" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 1 no PDB UD1 "Chemical Component" ? "Uridine 5'-diphospho-N-acetlyglucosamine" ? "matching entry" ? bmse000188 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 bmse000188 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000188 _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 "Udp acetylglucosamine" "natural abundance" 1 $uridine_5_diphospho_N_acetlyglucosamine ? Solute 100 ? ? mM ? Sigma "Uridine 5'-Diphospho-N-Acetlyglucosamine disodium salt" 035K7031 bmse000188 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000188 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000188 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000188 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000188 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 bmse000188 _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 bmse000188 1 temperature 298 ? K bmse000188 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000188 _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" ? ? bmse000188 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000188 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000188 _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" ? ? bmse000188 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000188 2 Processing bmse000188 2 "Data analysis" bmse000188 2 "Peak picking" bmse000188 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000188 _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" ? ? bmse000188 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000188 3 "Peak picking" bmse000188 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000188 _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 bmse000188 _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 ? ? bmse000188 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000188 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000188 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000188 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000188 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000188 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/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/1H/* "Time-domain (raw spectral data)" ? bmse000188 1 1 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/peak_lists/1H.list "Peak lists" ? bmse000188 1 1 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/1H.png "Spectral image" ? bmse000188 1 2 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000188 1 2 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000188 1 3 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/13C/* "Time-domain (raw spectral data)" ? bmse000188 1 3 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/peak_lists/13C.list "Peak lists" ? bmse000188 1 3 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/13C.png "Spectral image" ? bmse000188 1 4 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000188 1 4 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/peak_lists/DEPT_90.list "Peak lists" ? bmse000188 1 4 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/DEPT_90.png "Spectral image" ? bmse000188 1 5 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000188 1 5 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/peak_lists/DEPT_135.list "Peak lists" ? bmse000188 1 5 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/DEPT_135.png "Spectral image" ? bmse000188 1 6 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000188 1 6 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000188 1 6 standards/uridine_5_diphospho_N_acetlyglucosamine/nmr/bmse000188/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000188 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 bmse000188 _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 ? ? ? bmse000188 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000188 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 bmse000188 _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 ? ? bmse000188 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 ? ? bmse000188 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000188 1 2 ? ? bmse000188 1 3 ? ? bmse000188 1 4 ? ? bmse000188 1 5 ? ? bmse000188 1 6 ? ? bmse000188 1 7 ? ? bmse000188 1 8 ? ? bmse000188 1 9 ? ? bmse000188 1 10 ? ? bmse000188 1 11 ? ? bmse000188 1 12 ? ? bmse000188 1 13 ? ? bmse000188 1 14 ? ? bmse000188 1 15 ? ? bmse000188 1 16 ? ? bmse000188 1 17 ? ? bmse000188 1 18 ? ? bmse000188 1 19 ? ? bmse000188 1 20 ? ? bmse000188 1 21 ? ? bmse000188 1 22 ? ? bmse000188 1 23 ? ? bmse000188 1 24 ? ? bmse000188 1 25 ? ? bmse000188 1 26 ? ? bmse000188 1 27 ? ? bmse000188 1 28 ? ? bmse000188 1 29 ? ? bmse000188 1 30 ? ? bmse000188 1 31 ? ? bmse000188 1 32 ? ? bmse000188 1 33 ? ? bmse000188 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 2.25 ? Height bmse000188 1 2 2.35 ? Height bmse000188 1 3 2.15 ? Height bmse000188 1 4 4.58 ? Height bmse000188 1 5 2.46 ? Height bmse000188 1 6 1.13 ? Height bmse000188 1 7 1.21 ? Height bmse000188 1 8 1.22 ? Height bmse000188 1 9 1.15 ? Height bmse000188 1 10 0.63 ? Height bmse000188 1 11 2.37 ? Height bmse000188 1 12 3.47 ? Height bmse000188 1 13 0.75 ? Height bmse000188 1 14 1.59 ? Height bmse000188 1 15 1.16 ? Height bmse000188 1 16 0.87 ? Height bmse000188 1 17 0.99 ? Height bmse000188 1 18 0.85 ? Height bmse000188 1 19 0.97 ? Height bmse000188 1 20 1.30 ? Height bmse000188 1 21 0.85 ? Height bmse000188 1 22 0.92 ? Height bmse000188 1 23 0.75 ? Height bmse000188 1 24 1.90 ? Height bmse000188 1 25 1.63 ? Height bmse000188 1 26 1.77 ? Height bmse000188 1 27 2.14 ? Height bmse000188 1 28 0.78 ? Height bmse000188 1 29 1.57 ? Height bmse000188 1 30 1.25 ? Height bmse000188 1 31 1.86 ? Height bmse000188 1 32 0.92 ? Height bmse000188 1 33 12.50 ? Height bmse000188 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.9577 ? ? ? ? bmse000188 1 2 1 7.9374 ? ? ? ? bmse000188 1 3 1 5.9799 ? ? ? ? bmse000188 1 4 1 5.9700 ? ? ? ? bmse000188 1 5 1 5.9500 ? ? ? ? bmse000188 1 6 1 5.5236 ? ? ? ? bmse000188 1 7 1 5.5157 ? ? ? ? bmse000188 1 8 1 5.5056 ? ? ? ? bmse000188 1 9 1 5.4977 ? ? ? ? bmse000188 1 10 1 4.3814 ? ? ? ? bmse000188 1 11 1 4.3682 ? ? ? ? bmse000188 1 12 1 4.3598 ? ? ? ? bmse000188 1 13 1 4.3404 ? ? ? ? bmse000188 1 14 1 4.2826 ? ? ? ? bmse000188 1 15 1 4.2264 ? ? ? ? bmse000188 1 16 1 4.2031 ? ? ? ? bmse000188 1 17 1 4.1899 ? ? ? ? bmse000188 1 18 1 4.1821 ? ? ? ? bmse000188 1 19 1 3.9974 ? ? ? ? bmse000188 1 20 1 3.9711 ? ? ? ? bmse000188 1 21 1 3.9316 ? ? ? ? bmse000188 1 22 1 3.9064 ? ? ? ? bmse000188 1 23 1 3.8840 ? ? ? ? bmse000188 1 24 1 3.8527 ? ? ? ? bmse000188 1 25 1 3.8264 ? ? ? ? bmse000188 1 26 1 3.8211 ? ? ? ? bmse000188 1 27 1 3.8041 ? ? ? ? bmse000188 1 28 1 3.7897 ? ? ? ? bmse000188 1 29 1 3.7782 ? ? ? ? bmse000188 1 30 1 3.5706 ? ? ? ? bmse000188 1 31 1 3.5468 ? ? ? ? bmse000188 1 32 1 3.5226 ? ? ? ? bmse000188 1 33 1 2.0714 ? ? ? ? bmse000188 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 bmse000188 _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 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 ? ? bmse000188 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 ? ? bmse000188 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000188 3 2 ? ? bmse000188 3 3 ? ? bmse000188 3 4 ? ? bmse000188 3 5 ? ? bmse000188 3 6 ? ? bmse000188 3 7 ? ? bmse000188 3 8 ? ? bmse000188 3 9 ? ? bmse000188 3 10 ? ? bmse000188 3 11 ? ? bmse000188 3 12 ? ? bmse000188 3 13 ? ? bmse000188 3 14 ? ? bmse000188 3 15 ? ? bmse000188 3 16 ? ? bmse000188 3 17 ? ? bmse000188 3 18 ? ? bmse000188 3 19 ? ? bmse000188 3 20 ? ? bmse000188 3 21 ? ? bmse000188 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 7.09 ? Height bmse000188 3 2 6.26 ? Height bmse000188 3 3 4.71 ? Height bmse000188 3 4 8.41 ? Height bmse000188 3 5 9.76 ? Height bmse000188 3 6 5.52 ? Height bmse000188 3 7 5.30 ? Height bmse000188 3 8 10.40 ? Height bmse000188 3 9 5.45 ? Height bmse000188 3 10 5.37 ? Height bmse000188 3 11 12.50 ? Height bmse000188 3 12 10.47 ? Height bmse000188 3 13 9.40 ? Height bmse000188 3 14 12.03 ? Height bmse000188 3 15 10.68 ? Height bmse000188 3 16 4.06 ? Height bmse000188 3 17 4.21 ? Height bmse000188 3 18 8.29 ? Height bmse000188 3 19 4.85 ? Height bmse000188 3 20 4.86 ? Height bmse000188 3 21 11.06 ? Height bmse000188 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.4856 ? ? ? ? bmse000188 3 2 1 169.0180 ? ? ? ? bmse000188 3 3 1 154.5678 ? ? ? ? bmse000188 3 4 1 144.3458 ? ? ? ? bmse000188 3 5 1 105.3664 ? ? ? ? bmse000188 3 6 1 97.2217 ? ? ? ? bmse000188 3 7 1 97.1586 ? ? ? ? bmse000188 3 8 1 91.2324 ? ? ? ? bmse000188 3 9 1 85.9265 ? ? ? ? bmse000188 3 10 1 85.8356 ? ? ? ? bmse000188 3 11 1 76.5038 ? ? ? ? bmse000188 3 12 1 75.7265 ? ? ? ? bmse000188 3 13 1 73.6180 ? ? ? ? bmse000188 3 14 1 72.3363 ? ? ? ? bmse000188 3 15 1 72.1894 ? ? ? ? bmse000188 3 16 1 67.7104 ? ? ? ? bmse000188 3 17 1 67.6547 ? ? ? ? bmse000188 3 18 1 63.0110 ? ? ? ? bmse000188 3 19 1 56.4123 ? ? ? ? bmse000188 3 20 1 56.3279 ? ? ? ? bmse000188 3 21 1 24.8017 ? ? ? ? bmse000188 3 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 bmse000188 _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 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" ? 17123.2876712329 ? ? bmse000188 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 ? ? bmse000188 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000188 4 2 ? ? bmse000188 4 3 ? ? bmse000188 4 4 ? ? bmse000188 4 5 ? ? bmse000188 4 6 ? ? bmse000188 4 7 ? ? bmse000188 4 8 ? ? bmse000188 4 9 ? ? bmse000188 4 10 ? ? bmse000188 4 11 ? ? bmse000188 4 12 ? ? bmse000188 4 13 ? ? bmse000188 4 14 ? ? bmse000188 4 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 7.28 ? Height bmse000188 4 2 8.93 ? Height bmse000188 4 3 4.51 ? Height bmse000188 4 4 4.64 ? Height bmse000188 4 5 9.67 ? Height bmse000188 4 6 5.32 ? Height bmse000188 4 7 5.38 ? Height bmse000188 4 8 11.85 ? Height bmse000188 4 9 10.78 ? Height bmse000188 4 10 8.66 ? Height bmse000188 4 11 11.17 ? Height bmse000188 4 12 10.03 ? Height bmse000188 4 13 4.60 ? Height bmse000188 4 14 4.18 ? Height bmse000188 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.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.3472 ? ? ? ? bmse000188 4 2 1 105.3676 ? ? ? ? bmse000188 4 3 1 97.2232 ? ? ? ? bmse000188 4 4 1 97.1600 ? ? ? ? bmse000188 4 5 1 91.2352 ? ? ? ? bmse000188 4 6 1 85.9289 ? ? ? ? bmse000188 4 7 1 85.8379 ? ? ? ? bmse000188 4 8 1 76.5055 ? ? ? ? bmse000188 4 9 1 75.7290 ? ? ? ? bmse000188 4 10 1 73.6217 ? ? ? ? bmse000188 4 11 1 72.3393 ? ? ? ? bmse000188 4 12 1 72.1935 ? ? ? ? bmse000188 4 13 1 56.4162 ? ? ? ? bmse000188 4 14 1 56.3307 ? ? ? ? bmse000188 4 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 bmse000188 _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 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" ? 17123.2876712329 ? ? bmse000188 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 2 $software_2 ? ? bmse000188 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000188 5 2 ? ? bmse000188 5 3 ? ? bmse000188 5 4 ? ? bmse000188 5 5 ? ? bmse000188 5 6 ? ? bmse000188 5 7 ? ? bmse000188 5 8 ? ? bmse000188 5 9 ? ? bmse000188 5 10 ? ? bmse000188 5 11 ? ? bmse000188 5 12 ? ? bmse000188 5 13 ? ? bmse000188 5 14 ? ? bmse000188 5 15 ? ? bmse000188 5 16 ? ? bmse000188 5 17 ? ? bmse000188 5 18 ? ? bmse000188 5 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 5.35 ? Height bmse000188 5 2 6.39 ? Height bmse000188 5 3 3.32 ? Height bmse000188 5 4 3.46 ? Height bmse000188 5 5 7.18 ? Height bmse000188 5 6 3.81 ? Height bmse000188 5 7 3.78 ? Height bmse000188 5 8 8.50 ? Height bmse000188 5 9 7.91 ? Height bmse000188 5 10 6.08 ? Height bmse000188 5 11 8.21 ? Height bmse000188 5 12 7.32 ? Height bmse000188 5 13 -3.85 ? Height bmse000188 5 14 -3.63 ? Height bmse000188 5 15 -7.43 ? Height bmse000188 5 16 3.46 ? Height bmse000188 5 17 3.14 ? Height bmse000188 5 18 8.17 ? Height bmse000188 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.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.3494 ? positive ? ? ? ? bmse000188 5 2 1 105.3686 ? positive ? ? ? ? bmse000188 5 3 1 97.2237 ? positive ? ? ? ? bmse000188 5 4 1 97.1606 ? positive ? ? ? ? bmse000188 5 5 1 91.2360 ? positive ? ? ? ? bmse000188 5 6 1 85.9294 ? positive ? ? ? ? bmse000188 5 7 1 85.8385 ? positive ? ? ? ? bmse000188 5 8 1 76.5056 ? positive ? ? ? ? bmse000188 5 9 1 75.7290 ? positive ? ? ? ? bmse000188 5 10 1 73.6212 ? positive ? ? ? ? bmse000188 5 11 1 72.3395 ? positive ? ? ? ? bmse000188 5 12 1 72.1936 ? positive ? ? ? ? bmse000188 5 13 1 67.7122 ? negative ? ? ? ? bmse000188 5 14 1 67.6571 ? negative ? ? ? ? bmse000188 5 15 1 63.0146 ? negative ? ? ? ? bmse000188 5 16 1 56.4149 ? positive ? ? ? ? bmse000188 5 17 1 56.3302 ? positive ? ? ? ? bmse000188 5 18 1 24.8032 ? positive ? ? ? ? bmse000188 5 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000188 _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 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 ? ? bmse000188 6 2 C 13 "Full C" ? 16051.3643659711 ? ? bmse000188 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 ? ? bmse000188 6 3 $software_3 ? ? bmse000188 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000188 6 2 ? ? bmse000188 6 3 ? ? bmse000188 6 4 ? ? bmse000188 6 5 ? ? bmse000188 6 6 ? ? bmse000188 6 7 ? ? bmse000188 6 8 ? ? bmse000188 6 9 ? ? bmse000188 6 10 ? ? bmse000188 6 11 ? ? bmse000188 6 12 ? ? bmse000188 6 13 ? ? bmse000188 6 14 ? ? bmse000188 6 15 ? ? bmse000188 6 16 ? ? bmse000188 6 17 ? ? bmse000188 6 18 ? ? bmse000188 6 19 ? ? bmse000188 6 20 ? ? bmse000188 6 21 ? ? bmse000188 6 22 ? ? bmse000188 6 23 ? ? bmse000188 6 24 ? ? bmse000188 6 25 ? ? bmse000188 6 26 ? ? bmse000188 6 27 ? ? bmse000188 6 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 2.300051e+08 ? Height bmse000188 6 1 1.083260e+09 ? Volume bmse000188 6 2 2.708612e+08 ? Height bmse000188 6 2 1.657833e+09 ? Volume bmse000188 6 3 8.453337e+08 ? Height bmse000188 6 3 6.643364e+09 ? Volume bmse000188 6 4 5.067692e+08 ? Height bmse000188 6 4 3.514299e+09 ? Volume bmse000188 6 5 5.403712e+08 ? Height bmse000188 6 5 4.003981e+09 ? Volume bmse000188 6 6 5.366257e+08 ? Height bmse000188 6 6 5.396397e+09 ? Volume bmse000188 6 7 8.055919e+08 ? Height bmse000188 6 7 6.658358e+09 ? Volume bmse000188 6 8 6.782208e+08 ? Height bmse000188 6 8 6.289354e+09 ? Volume bmse000188 6 9 6.429217e+08 ? Height bmse000188 6 9 6.506036e+09 ? Volume bmse000188 6 10 3.472761e+08 ? Height bmse000188 6 10 3.466267e+09 ? Volume bmse000188 6 11 3.111555e+08 ? Height bmse000188 6 11 5.105415e+09 ? Volume bmse000188 6 12 2.262484e+08 ? Height bmse000188 6 12 2.147545e+09 ? Volume bmse000188 6 13 7.736024e+07 ? Height bmse000188 6 13 3.686853e+08 ? Volume bmse000188 6 14 2.475268e+08 ? Height bmse000188 6 14 2.141201e+09 ? Volume bmse000188 6 15 3.356476e+08 ? Height bmse000188 6 15 3.380546e+09 ? Volume bmse000188 6 16 3.539316e+08 ? Height bmse000188 6 16 4.653947e+09 ? Volume bmse000188 6 17 1.602528e+08 ? Height bmse000188 6 17 7.125429e+08 ? Volume bmse000188 6 18 4.507911e+08 ? Height bmse000188 6 18 3.119354e+09 ? Volume bmse000188 6 19 2.024238e+08 ? Height bmse000188 6 19 1.008671e+09 ? Volume bmse000188 6 20 3.483781e+08 ? Height bmse000188 6 20 3.276832e+09 ? Volume bmse000188 6 21 3.770817e+08 ? Height bmse000188 6 21 2.302308e+09 ? Volume bmse000188 6 22 1.479099e+08 ? Height bmse000188 6 22 2.094050e+09 ? Volume bmse000188 6 23 2.048608e+08 ? Height bmse000188 6 23 1.190082e+09 ? Volume bmse000188 6 24 2.345969e+08 ? Height bmse000188 6 24 1.174772e+09 ? Volume bmse000188 6 25 4.537105e+08 ? Height bmse000188 6 25 2.825771e+09 ? Volume bmse000188 6 26 2.279925e+08 ? Height bmse000188 6 26 1.263574e+09 ? Volume bmse000188 6 27 7.005779e+08 ? Height bmse000188 6 27 3.882910e+09 ? Volume bmse000188 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.323 ? ? 2.482 ? bmse000188 6 1 2 7.962 ? ? 2.567 ? bmse000188 6 2 1 144.359 ? ? 2.304 ? bmse000188 6 2 2 7.941 ? ? 2.854 ? bmse000188 6 3 1 91.245 ? ? 2.174 ? bmse000188 6 3 2 5.979 ? ? 4.023 ? bmse000188 6 4 1 105.370 ? ? 2.597 ? bmse000188 6 4 2 5.975 ? ? 2.631 ? bmse000188 6 5 1 105.366 ? ? 2.516 ? bmse000188 6 5 2 5.956 ? ? 2.885 ? bmse000188 6 6 1 97.209 ? ? 2.119 ? bmse000188 6 6 2 5.508 ? ? 4.426 ? bmse000188 6 7 1 76.504 ? ? 2.194 ? bmse000188 6 7 2 4.367 ? ? 3.830 ? bmse000188 6 8 1 72.341 ? ? 2.394 ? bmse000188 6 8 2 4.363 ? ? 3.798 ? bmse000188 6 9 1 85.879 ? ? 2.366 ? bmse000188 6 9 2 4.286 ? ? 4.380 ? bmse000188 6 10 1 67.705 ? ? 2.293 ? bmse000188 6 10 2 4.234 ? ? 4.657 ? bmse000188 6 11 1 67.704 ? ? 2.272 ? bmse000188 6 11 2 4.194 ? ? 6.457 ? bmse000188 6 12 1 56.384 ? ? 2.284 ? bmse000188 6 12 2 4.004 ? ? 3.904 ? bmse000188 6 13 1 73.635 ? ? 2.316 ? bmse000188 6 13 2 3.991 ? ? 4.436 ? bmse000188 6 14 1 56.379 ? ? 2.339 ? bmse000188 6 14 2 3.976 ? ? 3.827 ? bmse000188 6 15 1 75.729 ? ? 2.154 ? bmse000188 6 15 2 3.938 ? ? 4.828 ? bmse000188 6 16 1 75.728 ? ? 2.265 ? bmse000188 6 16 2 3.913 ? ? 5.230 ? bmse000188 6 17 1 63.025 ? ? 2.438 ? bmse000188 6 17 2 3.886 ? ? 3.047 ? bmse000188 6 18 1 63.028 ? ? 2.401 ? bmse000188 6 18 2 3.856 ? ? 3.090 ? bmse000188 6 19 1 73.627 ? ? 2.626 ? bmse000188 6 19 2 3.833 ? ? 2.606 ? bmse000188 6 20 1 63.028 ? ? 2.334 ? bmse000188 6 20 2 3.820 ? ? 4.691 ? bmse000188 6 21 1 73.635 ? ? 2.446 ? bmse000188 6 21 2 3.808 ? ? 2.833 ? bmse000188 6 22 1 63.033 ? ? 2.406 ? bmse000188 6 22 2 3.791 ? ? 5.125 ? bmse000188 6 23 1 73.642 ? ? 2.382 ? bmse000188 6 23 2 3.782 ? ? 2.978 ? bmse000188 6 24 1 72.180 ? ? 2.507 ? bmse000188 6 24 2 3.576 ? ? 2.690 ? bmse000188 6 25 1 72.198 ? ? 2.629 ? bmse000188 6 25 2 3.552 ? ? 2.594 ? bmse000188 6 26 1 72.212 ? ? 2.469 ? bmse000188 6 26 2 3.527 ? ? 2.771 ? bmse000188 6 27 1 24.822 ? ? 2.361 ? bmse000188 6 27 2 2.076 ? ? 2.748 ? bmse000188 6 stop_ save_