data_bmse000188 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000188 _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.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.Format_type _Release.Format_version _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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000188 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000188 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000188 5 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000188 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000188 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000188 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000188 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000188 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000188 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000188 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000188 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000188 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000188 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000188 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000188 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000188 18 . . 2011-12-08 2006-02-23 update BMRB "Changing chemcomp name from Uridine 5'-Diphospho-N-Acetlyglucosamine for database consistency" bmse000188 19 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000188 20 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165008 to database loop' bmse000188 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000188 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000188 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000188 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.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_ #################################### # Biological polymers and ligands # #################################### 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.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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _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_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000188.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000188.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; 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 ; INCHI na na bmse000188 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C 10.9528 2.1317 1 bmse000188 1 C2 C 2.0000 2.7657 2 bmse000188 1 C3 C 2.4067 1.8522 3 bmse000188 1 C4 C 11.8189 -3.3683 4 bmse000188 1 C5 C 5.7567 -0.8683 5 bmse000188 1 C9 C 2.5878 3.5748 6 bmse000188 1 C17 C 3.9890 2.5567 7 bmse000188 1 C7 C 11.8189 -2.3683 8 bmse000188 1 C8 C 4.8907 -0.3683 9 bmse000188 1 C10 C 11.8189 -0.3683 10 bmse000188 1 C11 C 12.6849 -1.8683 11 bmse000188 1 C12 C 3.9771 -0.7750 12 bmse000188 1 C13 C 12.6849 -0.8683 13 bmse000188 1 C14 C 3.3080 -0.0319 14 bmse000188 1 C15 C 3.8080 0.8341 15 bmse000188 1 C16 C 10.9528 -0.8683 16 bmse000188 1 C6 C 10.9528 1.1317 17 bmse000188 1 N19 N 3.5823 3.4702 18 bmse000188 1 N18 N 11.8189 0.6317 19 bmse000188 1 N20 N 3.4013 1.7477 20 bmse000188 1 O21 O 10.9528 -3.8683 21 bmse000188 1 O24 O 13.5509 -2.3683 22 bmse000188 1 O25 O 3.7692 -1.7532 23 bmse000188 1 O26 O 13.5509 -0.3683 24 bmse000188 1 O27 O 2.3135 -0.1364 25 bmse000188 1 O29 O 6.9887 -1.7343 26 bmse000188 1 O31 O 8.7208 -0.0023 27 bmse000188 1 O23 O 2.1810 4.4883 28 bmse000188 1 O28 O 4.9836 2.4522 29 bmse000188 1 O22 O 10.0868 0.6317 30 bmse000188 1 O30 O 7.9887 -0.0023 31 bmse000188 1 O32 O 9.7208 -1.7343 32 bmse000188 1 O35 O 10.9528 -1.8683 33 bmse000188 1 O34 O 4.7861 0.6262 34 bmse000188 1 O33 O 6.6227 -0.3683 35 bmse000188 1 O36 O 10.0868 -0.3683 36 bmse000188 1 O37 O 8.3548 -1.3683 37 bmse000188 1 P38 P 7.4887 -0.8683 38 bmse000188 1 P39 P 9.2208 -0.8683 39 bmse000188 1 H42 H 11.5728 2.1317 40 bmse000188 1 H40 H 10.9528 2.7517 41 bmse000188 1 H41 H 10.3328 2.1317 42 bmse000188 1 H43 H 1.3834 2.8306 43 bmse000188 1 H44 H 2.0423 1.3506 44 bmse000188 1 H45 H 12.0309 -3.9509 45 bmse000188 1 H46 H 12.4295 -3.2606 46 bmse000188 1 H47 H 5.3582 -1.3433 47 bmse000188 1 H48 H 6.1552 -1.3433 48 bmse000188 1 H49 H 11.2819 -2.6783 49 bmse000188 1 H50 H 5.4106 -0.0306 50 bmse000188 1 H51 H 11.2819 -0.0583 51 bmse000188 1 H52 H 12.6849 -2.4883 52 bmse000188 1 H53 H 4.4590 -1.1652 53 bmse000188 1 H54 H 13.2218 -1.1783 54 bmse000188 1 H55 H 3.0858 -0.6107 55 bmse000188 1 H56 H 3.1888 0.8666 56 bmse000188 1 H57 H 10.9528 -0.2483 57 bmse000188 1 H59 H 3.9467 3.9718 58 bmse000188 1 H58 H 12.3558 0.9417 59 bmse000188 1 H60 H 10.9528 -4.4883 60 bmse000188 1 H61 H 13.5509 -2.9883 61 bmse000188 1 H62 H 3.1796 -1.9448 62 bmse000188 1 H63 H 14.0879 -0.6783 63 bmse000188 1 H64 H 2.0613 -0.7028 64 bmse000188 1 H65 H 7.2987 -2.2713 65 bmse000188 1 H66 H 9.0308 0.5347 66 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 C9 C6 BMRB bmse000188 1 C17 C7 BMRB bmse000188 1 C7 C8 BMRB bmse000188 1 C8 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 C6 C17 BMRB bmse000188 1 N19 N18 BMRB bmse000188 1 N18 N19 BMRB bmse000188 1 N20 N20 BMRB bmse000188 1 O21 O21 BMRB bmse000188 1 O24 O22 BMRB bmse000188 1 O25 O23 BMRB bmse000188 1 O26 O24 BMRB bmse000188 1 O27 O25 BMRB bmse000188 1 O29 O26 BMRB bmse000188 1 O31 O27 BMRB bmse000188 1 O23 O28 BMRB bmse000188 1 O28 O29 BMRB bmse000188 1 O22 O30 BMRB bmse000188 1 O30 O31 BMRB bmse000188 1 O32 O32 BMRB bmse000188 1 O35 O33 BMRB bmse000188 1 O34 O34 BMRB bmse000188 1 O33 O35 BMRB bmse000188 1 O36 O36 BMRB bmse000188 1 O37 O37 BMRB bmse000188 1 P38 P38 BMRB bmse000188 1 P39 P39 BMRB bmse000188 1 H42 H40 BMRB bmse000188 1 H40 H41 BMRB bmse000188 1 H41 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 H59 H58 BMRB bmse000188 1 H58 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 C1 C1 ALATIS bmse000188 1 C2 C2 ALATIS bmse000188 1 C3 C3 ALATIS bmse000188 1 C4 C4 ALATIS bmse000188 1 C5 C5 ALATIS bmse000188 1 C9 C9 ALATIS bmse000188 1 C17 C17 ALATIS bmse000188 1 C7 C7 ALATIS bmse000188 1 C8 C8 ALATIS bmse000188 1 C10 C10 ALATIS bmse000188 1 C11 C11 ALATIS bmse000188 1 C12 C12 ALATIS bmse000188 1 C13 C13 ALATIS bmse000188 1 C14 C14 ALATIS bmse000188 1 C15 C15 ALATIS bmse000188 1 C16 C16 ALATIS bmse000188 1 C6 C6 ALATIS bmse000188 1 N19 N19 ALATIS bmse000188 1 N18 N18 ALATIS bmse000188 1 N20 N20 ALATIS bmse000188 1 O21 O21 ALATIS bmse000188 1 O24 O24 ALATIS bmse000188 1 O25 O25 ALATIS bmse000188 1 O26 O26 ALATIS bmse000188 1 O27 O27 ALATIS bmse000188 1 O29 O29 ALATIS bmse000188 1 O31 O31 ALATIS bmse000188 1 O23 O23 ALATIS bmse000188 1 O28 O28 ALATIS bmse000188 1 O22 O22 ALATIS bmse000188 1 O30 O30 ALATIS bmse000188 1 O32 O32 ALATIS bmse000188 1 O35 O35 ALATIS bmse000188 1 O34 O34 ALATIS bmse000188 1 O33 O33 ALATIS bmse000188 1 O36 O36 ALATIS bmse000188 1 O37 O37 ALATIS bmse000188 1 P38 P38 ALATIS bmse000188 1 P39 P39 ALATIS bmse000188 1 H42 H42 ALATIS bmse000188 1 H40 H40 ALATIS bmse000188 1 H41 H41 ALATIS bmse000188 1 H43 H43 ALATIS bmse000188 1 H44 H44 ALATIS bmse000188 1 H45 H45 ALATIS bmse000188 1 H46 H46 ALATIS bmse000188 1 H47 H47 ALATIS bmse000188 1 H48 H48 ALATIS bmse000188 1 H49 H49 ALATIS bmse000188 1 H50 H50 ALATIS bmse000188 1 H51 H51 ALATIS bmse000188 1 H52 H52 ALATIS bmse000188 1 H53 H53 ALATIS bmse000188 1 H54 H54 ALATIS bmse000188 1 H55 H55 ALATIS bmse000188 1 H56 H56 ALATIS bmse000188 1 H57 H57 ALATIS bmse000188 1 H59 H59 ALATIS bmse000188 1 H58 H58 ALATIS bmse000188 1 H60 H60 ALATIS bmse000188 1 H61 H61 ALATIS bmse000188 1 H62 H62 ALATIS bmse000188 1 H63 H63 ALATIS bmse000188 1 H64 H64 ALATIS bmse000188 1 H65 H65 ALATIS bmse000188 1 H66 H66 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C6 bmse000188 1 2 covalent SING C1 H42 bmse000188 1 3 covalent SING C1 H40 bmse000188 1 4 covalent SING C1 H41 bmse000188 1 5 covalent DOUB C2 C3 bmse000188 1 6 covalent SING C2 C9 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 C7 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 C8 C5 bmse000188 1 15 covalent SING C5 O33 bmse000188 1 16 covalent SING C5 H47 bmse000188 1 17 covalent SING C5 H48 bmse000188 1 18 covalent SING C9 N19 bmse000188 1 19 covalent DOUB C9 O23 bmse000188 1 20 covalent SING C17 N19 bmse000188 1 21 covalent SING C17 N20 bmse000188 1 22 covalent DOUB C17 O28 bmse000188 1 23 covalent SING C7 C11 bmse000188 1 24 covalent SING C7 O35 bmse000188 1 25 covalent SING C7 H49 bmse000188 1 26 covalent SING C8 C12 bmse000188 1 27 covalent SING C8 O34 bmse000188 1 28 covalent SING C8 H50 bmse000188 1 29 covalent SING C10 C13 bmse000188 1 30 covalent SING C10 C16 bmse000188 1 31 covalent SING C10 N18 bmse000188 1 32 covalent SING C10 H51 bmse000188 1 33 covalent SING C11 C13 bmse000188 1 34 covalent SING C11 O24 bmse000188 1 35 covalent SING C11 H52 bmse000188 1 36 covalent SING C12 C14 bmse000188 1 37 covalent SING C12 O25 bmse000188 1 38 covalent SING C12 H53 bmse000188 1 39 covalent SING C13 O26 bmse000188 1 40 covalent SING C13 H54 bmse000188 1 41 covalent SING C14 C15 bmse000188 1 42 covalent SING C14 O27 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 O35 bmse000188 1 48 covalent SING C16 O36 bmse000188 1 49 covalent SING C16 H57 bmse000188 1 50 covalent SING C6 N18 bmse000188 1 51 covalent DOUB C6 O22 bmse000188 1 52 covalent SING N19 H59 bmse000188 1 53 covalent SING N18 H58 bmse000188 1 54 covalent SING O21 H60 bmse000188 1 55 covalent SING O24 H61 bmse000188 1 56 covalent SING O25 H62 bmse000188 1 57 covalent SING O26 H63 bmse000188 1 58 covalent SING O27 H64 bmse000188 1 59 covalent SING O29 P38 bmse000188 1 60 covalent SING O29 H65 bmse000188 1 61 covalent SING O31 P39 bmse000188 1 62 covalent SING O31 H66 bmse000188 1 63 covalent DOUB O30 P38 bmse000188 1 64 covalent DOUB O32 P39 bmse000188 1 65 covalent SING O33 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000188 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000188 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000188 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000188 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000188 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000188 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000188 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000188 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000188 1 stop_ loop_ _Peak.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000188 3 stop_ loop_ _Peak.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000188 4 stop_ loop_ _Peak.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000188 5 stop_ loop_ _Peak.ID _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.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.Phase_val _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000188 6 3 $software_3 bmse000188 6 stop_ loop_ _Peak.ID _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.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.Line_width_val _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_