data_bmse000292 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000292 _Entry.Title UDPglucuronate _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-13 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000292 _Entry.BMRB_internal_directory_name UDPglucuronate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000292 2 Ian Lewis ? bmse000292 3 Mark Anderson E. bmse000292 4 John Markley L. bmse000292 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000292 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000292 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse000292 '1H chemical shifts' 13 bmse000292 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000292 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000292 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000292 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000292 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000292 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000292 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000292 8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000292 9 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000292 10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000292 11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000292 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000292 13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000292 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000292 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000292 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000292 17 . . 2011-12-08 2006-04-13 update BMRB 'Changing chemcomp name from UDPglucuronate for database consistency' bmse000292 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000292 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165096 to database loop' bmse000292 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000292 21 . . 2012-11-13 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000292 22 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000292 23 . . 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000292 24 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000292 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000292 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000292 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000292 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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. bmse000292 1 2 T. Barrett T. ? bmse000292 1 3 D. Benson D. A. bmse000292 1 4 S. Bryant S. H. bmse000292 1 5 K. Canese K. ? bmse000292 1 6 V. Chetvenin V. ? bmse000292 1 7 D. Church D. M. bmse000292 1 8 M. DiCuccio M. ? bmse000292 1 9 R. Edgar R. ? bmse000292 1 10 S. Federhen S. ? bmse000292 1 11 L. Geer L. Y. bmse000292 1 12 W. Helmberg W. ? bmse000292 1 13 Y. Kapustin Y. ? bmse000292 1 14 D. Kenton D. L. bmse000292 1 15 O. Khovayko O. ? bmse000292 1 16 D. Lipman D. J. bmse000292 1 17 T. Madden T. L. bmse000292 1 18 D. Maglott D. R. bmse000292 1 19 J. Ostell J. ? bmse000292 1 20 K. Pruitt K. D. bmse000292 1 21 G. Schuler G. D. bmse000292 1 22 L. Schriml L. M. bmse000292 1 23 E. Sequeira E. ? bmse000292 1 24 S. Sherry S. T. bmse000292 1 25 K. Sirotkin K. ? bmse000292 1 26 A. Souvorov A. ? bmse000292 1 27 G. Starchenko G. ? bmse000292 1 28 T. Suzek T. O. bmse000292 1 29 R. Tatusov R. ? bmse000292 1 30 T. Tatusova T. A. bmse000292 1 31 L. Bagner L. ? bmse000292 1 32 E. Yaschenko E. ? bmse000292 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000292 _Assembly.ID 1 _Assembly.Name 'UDP glucuronate' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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 UDPglucuronate 1 $UDPglucuronate yes native no no bmse000292 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UDPglucuronate _Entity.Sf_category entity _Entity.Sf_framecode UDPglucuronate _Entity.Entry_ID bmse000292 _Entity.ID 1 _Entity.Name UDPglucuronate _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000292 1 stop_ save_ #################### # 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 bmse000292 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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 $UDPglucuronate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000292 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 bmse000292 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UDPglucuronate 'chemical synthesis' bmse000292 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 bmse000292 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'UDP glucuronate' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H22 N2 O18 P2' _Chem_comp.Formula_weight 580.2853020000 _Chem_comp.Formula_mono_iso_wt_nat 580.034284934 _Chem_comp.Formula_mono_iso_wt_13C 595.084607501 _Chem_comp.Formula_mono_iso_wt_15N 582.028354721 _Chem_comp.Formula_mono_iso_wt_13C_15N 597.0786772878 _Chem_comp.Image_file_name bmse000292.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000292.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 UDPglucuronate synonym bmse000292 1 'URIDINE DIPHOSPHATE GLUCURONIC ACID' synonym bmse000292 1 UDP-glucuronate synonym bmse000292 1 UDP-D-glucuronate synonym bmse000292 1 UDPGA synonym bmse000292 1 'Udp glucuronic acid' synonym bmse000292 1 "alpha-D-Glucopyranuronic acid, 1-P'-ester with uridine 5'-(trihydrogen diphosphate)" synonym bmse000292 1 "Uridine 5'-diphospho-glucuronic acid" synonym bmse000292 1 'Uridine diphosphoglucuronic acid' synonym bmse000292 1 'Uridinediphosphoglucuronic acid' synonym bmse000292 1 'Udp-glucuronic acid' synonym bmse000292 1 stop_ loop_ _Chem_comp_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/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 ; INCHI na na bmse000292 1 InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 INCHI ALATIS 3.003 bmse000292 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid ; IUPAC bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_TRADITIONAL bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_OPENEYE bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid ; IUPAC_CAS bmse000292 1 ; (2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid ; IUPAC_SYSTEMATIC bmse000292 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O bmse000292 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.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 P36 P 7.1962 -0.5233 1 bmse000292 1 P37 P 6.3301 -2.0233 2 bmse000292 1 O35 O 6.3301 -1.0233 3 bmse000292 1 O31 O 8.0622 -0.0233 4 bmse000292 1 O34 O 6.3301 -3.0233 5 bmse000292 1 O27 O 6.6962 0.3427 6 bmse000292 1 O29 O 7.3301 -2.0233 7 bmse000292 1 O23 O 6.3301 -5.0233 8 bmse000292 1 O22 O 11.5054 1.7086 9 bmse000292 1 O19 O 10.0497 0.0918 10 bmse000292 1 O20 O 4.5981 -6.0233 11 bmse000292 1 O21 O 2.8660 -5.0233 12 bmse000292 1 O24 O 2.8660 -2.0233 13 bmse000292 1 O32 O 9.0327 2.4712 14 bmse000292 1 O33 O 4.5981 -3.0233 15 bmse000292 1 O28 O 7.6962 -1.3893 16 bmse000292 1 O30 O 5.3301 -2.0233 17 bmse000292 1 O25 O 2.0000 -3.5233 18 bmse000292 1 O26 O 11.9999 2.8882 19 bmse000292 1 O18 O 11.6378 6.3333 20 bmse000292 1 N17 N 10.4176 3.5927 21 bmse000292 1 N16 N 11.8189 4.6107 22 bmse000292 1 C3 C 8.0622 0.9767 23 bmse000292 1 C14 C 5.4641 -3.5233 24 bmse000292 1 C12 C 10.0109 2.6791 25 bmse000292 1 C4 C 8.9282 1.4767 26 bmse000292 1 C10 C 5.4641 -4.5233 27 bmse000292 1 C9 C 10.5109 1.8131 28 bmse000292 1 C6 C 9.8417 1.0700 29 bmse000292 1 C7 C 4.5981 -5.0233 30 bmse000292 1 C8 C 3.7321 -4.5233 31 bmse000292 1 C11 C 3.7321 -3.5233 32 bmse000292 1 C13 C 2.8660 -3.0233 33 bmse000292 1 C15 C 11.4121 3.6972 34 bmse000292 1 C5 C 11.2311 5.4198 35 bmse000292 1 C2 C 9.8298 4.4017 36 bmse000292 1 C1 C 10.2366 5.3152 37 bmse000292 1 H58 H 6.0762 0.3427 38 bmse000292 1 H59 H 7.6401 -2.5602 39 bmse000292 1 H56 H 6.8671 -4.7133 40 bmse000292 1 H55 H 11.7576 1.1422 41 bmse000292 1 H52 H 10.6393 -0.0998 42 bmse000292 1 H53 H 5.1350 -6.3333 43 bmse000292 1 H54 H 2.8660 -5.6433 44 bmse000292 1 H57 H 2.3291 -1.7133 45 bmse000292 1 H51 H 12.4355 4.6756 46 bmse000292 1 H40 H 7.8501 1.5593 47 bmse000292 1 H41 H 7.4516 0.8690 48 bmse000292 1 H50 H 6.0010 -3.8333 49 bmse000292 1 H49 H 10.6300 2.7116 50 bmse000292 1 H42 H 8.4082 1.8144 51 bmse000292 1 H47 H 5.4641 -5.1433 52 bmse000292 1 H46 H 10.7331 1.2343 53 bmse000292 1 H43 H 9.3599 0.6798 54 bmse000292 1 H44 H 5.1350 -5.3333 55 bmse000292 1 H45 H 3.7321 -5.1433 56 bmse000292 1 H48 H 3.7321 -2.9033 57 bmse000292 1 H39 H 9.2132 4.3369 58 bmse000292 1 H38 H 9.8721 5.8168 59 bmse000292 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P36 P1 BMRB bmse000292 1 P37 P2 BMRB bmse000292 1 O35 O3 BMRB bmse000292 1 O31 O4 BMRB bmse000292 1 O34 O5 BMRB bmse000292 1 O27 O6 BMRB bmse000292 1 O29 O7 BMRB bmse000292 1 O23 O8 BMRB bmse000292 1 O22 O9 BMRB bmse000292 1 O19 O10 BMRB bmse000292 1 O20 O11 BMRB bmse000292 1 O21 O12 BMRB bmse000292 1 O24 O13 BMRB bmse000292 1 O32 O14 BMRB bmse000292 1 O33 O15 BMRB bmse000292 1 O28 O16 BMRB bmse000292 1 O30 O17 BMRB bmse000292 1 O25 O18 BMRB bmse000292 1 O26 O19 BMRB bmse000292 1 O18 O20 BMRB bmse000292 1 N17 N21 BMRB bmse000292 1 N16 N22 BMRB bmse000292 1 C3 C23 BMRB bmse000292 1 C14 C24 BMRB bmse000292 1 C12 C25 BMRB bmse000292 1 C4 C26 BMRB bmse000292 1 C10 C27 BMRB bmse000292 1 C9 C28 BMRB bmse000292 1 C6 C29 BMRB bmse000292 1 C7 C30 BMRB bmse000292 1 C8 C31 BMRB bmse000292 1 C11 C32 BMRB bmse000292 1 C13 C33 BMRB bmse000292 1 C15 C34 BMRB bmse000292 1 C5 C35 BMRB bmse000292 1 C2 C36 BMRB bmse000292 1 C1 C37 BMRB bmse000292 1 H58 H38 BMRB bmse000292 1 H59 H39 BMRB bmse000292 1 H56 H40 BMRB bmse000292 1 H55 H41 BMRB bmse000292 1 H52 H42 BMRB bmse000292 1 H53 H43 BMRB bmse000292 1 H54 H44 BMRB bmse000292 1 H57 H45 BMRB bmse000292 1 H51 H46 BMRB bmse000292 1 H40 H47 BMRB bmse000292 1 H41 H48 BMRB bmse000292 1 H50 H49 BMRB bmse000292 1 H49 H50 BMRB bmse000292 1 H42 H51 BMRB bmse000292 1 H47 H52 BMRB bmse000292 1 H46 H53 BMRB bmse000292 1 H43 H54 BMRB bmse000292 1 H44 H55 BMRB bmse000292 1 H45 H56 BMRB bmse000292 1 H48 H57 BMRB bmse000292 1 H39 H58 BMRB bmse000292 1 H38 H59 BMRB bmse000292 1 P36 P36 ALATIS bmse000292 1 P37 P37 ALATIS bmse000292 1 O35 O35 ALATIS bmse000292 1 O31 O31 ALATIS bmse000292 1 O34 O34 ALATIS bmse000292 1 O27 O27 ALATIS bmse000292 1 O29 O29 ALATIS bmse000292 1 O23 O23 ALATIS bmse000292 1 O22 O22 ALATIS bmse000292 1 O19 O19 ALATIS bmse000292 1 O20 O20 ALATIS bmse000292 1 O21 O21 ALATIS bmse000292 1 O24 O24 ALATIS bmse000292 1 O32 O32 ALATIS bmse000292 1 O33 O33 ALATIS bmse000292 1 O28 O28 ALATIS bmse000292 1 O30 O30 ALATIS bmse000292 1 O25 O25 ALATIS bmse000292 1 O26 O26 ALATIS bmse000292 1 O18 O18 ALATIS bmse000292 1 N17 N17 ALATIS bmse000292 1 N16 N16 ALATIS bmse000292 1 C3 C3 ALATIS bmse000292 1 C14 C14 ALATIS bmse000292 1 C12 C12 ALATIS bmse000292 1 C4 C4 ALATIS bmse000292 1 C10 C10 ALATIS bmse000292 1 C9 C9 ALATIS bmse000292 1 C6 C6 ALATIS bmse000292 1 C7 C7 ALATIS bmse000292 1 C8 C8 ALATIS bmse000292 1 C11 C11 ALATIS bmse000292 1 C13 C13 ALATIS bmse000292 1 C15 C15 ALATIS bmse000292 1 C5 C5 ALATIS bmse000292 1 C2 C2 ALATIS bmse000292 1 C1 C1 ALATIS bmse000292 1 H58 H58 ALATIS bmse000292 1 H59 H59 ALATIS bmse000292 1 H56 H56 ALATIS bmse000292 1 H55 H55 ALATIS bmse000292 1 H52 H52 ALATIS bmse000292 1 H53 H53 ALATIS bmse000292 1 H54 H54 ALATIS bmse000292 1 H57 H57 ALATIS bmse000292 1 H51 H51 ALATIS bmse000292 1 H40 H40 ALATIS bmse000292 1 H41 H41 ALATIS bmse000292 1 H50 H50 ALATIS bmse000292 1 H49 H49 ALATIS bmse000292 1 H42 H42 ALATIS bmse000292 1 H47 H47 ALATIS bmse000292 1 H46 H46 ALATIS bmse000292 1 H43 H43 ALATIS bmse000292 1 H44 H44 ALATIS bmse000292 1 H45 H45 ALATIS bmse000292 1 H48 H48 ALATIS bmse000292 1 H39 H39 ALATIS bmse000292 1 H38 H38 ALATIS bmse000292 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P36 O35 bmse000292 1 2 covalent SING P36 O31 bmse000292 1 3 covalent SING P36 O27 bmse000292 1 4 covalent DOUB P36 O28 bmse000292 1 5 covalent SING P37 O35 bmse000292 1 6 covalent SING P37 O34 bmse000292 1 7 covalent SING P37 O29 bmse000292 1 8 covalent DOUB P37 O30 bmse000292 1 9 covalent SING O31 C3 bmse000292 1 10 covalent SING C14 O34 bmse000292 1 11 covalent SING O27 H58 bmse000292 1 12 covalent SING O29 H59 bmse000292 1 13 covalent SING C10 O23 bmse000292 1 14 covalent SING O23 H56 bmse000292 1 15 covalent SING C9 O22 bmse000292 1 16 covalent SING O22 H55 bmse000292 1 17 covalent SING C6 O19 bmse000292 1 18 covalent SING O19 H52 bmse000292 1 19 covalent SING C7 O20 bmse000292 1 20 covalent SING O20 H53 bmse000292 1 21 covalent SING C8 O21 bmse000292 1 22 covalent SING O21 H54 bmse000292 1 23 covalent SING O24 C13 bmse000292 1 24 covalent SING O24 H57 bmse000292 1 25 covalent SING O32 C12 bmse000292 1 26 covalent SING O32 C4 bmse000292 1 27 covalent SING O33 C14 bmse000292 1 28 covalent SING O33 C11 bmse000292 1 29 covalent DOUB O25 C13 bmse000292 1 30 covalent DOUB O26 C15 bmse000292 1 31 covalent DOUB O18 C5 bmse000292 1 32 covalent SING C12 N17 bmse000292 1 33 covalent SING N17 C15 bmse000292 1 34 covalent SING N17 C2 bmse000292 1 35 covalent SING N16 C15 bmse000292 1 36 covalent SING N16 C5 bmse000292 1 37 covalent SING N16 H51 bmse000292 1 38 covalent SING C4 C3 bmse000292 1 39 covalent SING C3 H40 bmse000292 1 40 covalent SING C3 H41 bmse000292 1 41 covalent SING C14 C10 bmse000292 1 42 covalent SING C14 H50 bmse000292 1 43 covalent SING C12 C9 bmse000292 1 44 covalent SING C12 H49 bmse000292 1 45 covalent SING C4 C6 bmse000292 1 46 covalent SING C4 H42 bmse000292 1 47 covalent SING C10 C7 bmse000292 1 48 covalent SING C10 H47 bmse000292 1 49 covalent SING C9 C6 bmse000292 1 50 covalent SING C9 H46 bmse000292 1 51 covalent SING C6 H43 bmse000292 1 52 covalent SING C7 C8 bmse000292 1 53 covalent SING C7 H44 bmse000292 1 54 covalent SING C8 C11 bmse000292 1 55 covalent SING C8 H45 bmse000292 1 56 covalent SING C11 C13 bmse000292 1 57 covalent SING C11 H48 bmse000292 1 58 covalent SING C5 C1 bmse000292 1 59 covalent DOUB C2 C1 bmse000292 1 60 covalent SING C2 H39 bmse000292 1 61 covalent SING C1 H38 bmse000292 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165096 sid 'UDP glucuronate' 'matching entry' bmse000292 1 no PubChem 160632 sid 'UDP glucuronate' 'matching entry' bmse000292 1 no PubChem 3467 sid 'UDP glucuronate' 'matching entry' bmse000292 1 no PubChem 17473 cid 'UDP glucuronate' 'matching entry' bmse000292 1 no KEGG C00167 'compound ID' 'UDP glucuronate' 'matching entry' bmse000292 1 no ChemIDplus 002616640 ? 'UDP glucuronate' 'matching entry' bmse000292 1 no 'CAS Registry' 2616-64-0 'registry number' 'UDP glucuronate' 'matching entry' bmse000292 1 no 'CAS Registry' 3545-73-1 'registry number' 'UDP glucuronate' 'matching entry' bmse000292 1 no 'CAS Registry' 5918-40-1 'registry number' 'UDP glucuronate' 'matching entry' bmse000292 1 no 'CAS Registry' 14520-48-0 'registry number' 'UDP glucuronate' 'matching entry' bmse000292 1 no 'CAS Registry' 30329-32-9 'registry number' 'UDP glucuronate' 'matching entry' bmse000292 1 no PDB UGA 'Chemical Component' 'UDP glucuronate' 'matching entry' bmse000292 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000292 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000292 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.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 UDPglucuronate 'natural abundance' 1 $UDPglucuronate Solute 100 mM Sigma UDP-5'-diphospho-glucuronate U5625 bmse000292 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000292 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000292 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000292 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000292 1 stop_ save_ ####################### # 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 bmse000292 _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 bmse000292 1 temperature 298 K bmse000292 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000292 _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' bmse000292 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000292 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000292 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000292 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000292 2 Processing bmse000292 2 'Data analysis' bmse000292 2 'Peak picking' bmse000292 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000292 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000292 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000292 3 'Peak picking' bmse000292 3 stop_ save_ ######################### # 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 bmse000292 _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 bmse000292 _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 bmse000292 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000292 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000292 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000292 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000292 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000292 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000292 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000292 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000292 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000292 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000292 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000292 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000292 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000292 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 bmse000292 _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 bmse000292 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000292 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000292 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000292 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000292 1 3 '1D 13C' 1 $sample_1 bmse000292 1 4 '1D DEPT90' 1 $sample_1 bmse000292 1 5 '1D DEPT135' 1 $sample_1 bmse000292 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000292 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000292 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 67.679 1 C23 bmse000292 1 2 1 1 1 C14 C 13 98.084 1 C24 bmse000292 1 3 1 1 1 C12 C 13 91.014 1 C25 bmse000292 1 4 1 1 1 C4 C 13 85.989 1 C26 bmse000292 1 5 1 1 1 C10 C 13 74.081 1 C27 bmse000292 1 6 1 1 1 C9 C 13 76.498 1 C28 bmse000292 1 7 1 1 1 C6 C 13 72.366 1 C29 bmse000292 1 8 1 1 1 C7 C 13 75.301 1 C30 bmse000292 1 9 1 1 1 C8 C 13 74.567 1 C31 bmse000292 1 10 1 1 1 C11 C 13 75.76 1 C32 bmse000292 1 11 1 1 1 C13 C 13 179.151 1 C33 bmse000292 1 12 1 1 1 C15 C 13 154.612 1 C34 bmse000292 1 13 1 1 1 C5 C 13 169.025 1 C35 bmse000292 1 14 1 1 1 C2 C 13 144.284 1 C36 bmse000292 1 15 1 1 1 C1 C 13 105.412 1 C37 bmse000292 1 16 1 1 1 H40 H 1 4.202 4 H47 bmse000292 1 17 1 1 1 H41 H 1 4.202 4 H48 bmse000292 1 18 1 1 1 H50 H 1 5.612 1 H49 bmse000292 1 19 1 1 1 H49 H 1 5.979 4 H50 bmse000292 1 20 1 1 1 H42 H 1 4.202 4 H51 bmse000292 1 21 1 1 1 H47 H 1 3.573 1 H52 bmse000292 1 22 1 1 1 H46 H 1 4.363 4 H53 bmse000292 1 23 1 1 1 H43 H 1 4.363 4 H54 bmse000292 1 24 1 1 1 H44 H 1 3.775 1 H55 bmse000292 1 25 1 1 1 H45 H 1 3.5 1 H56 bmse000292 1 26 1 1 1 H48 H 1 4.202 4 H57 bmse000292 1 27 1 1 1 H39 H 1 7.945 1 H58 bmse000292 1 28 1 1 1 H38 H 1 5.979 4 H59 bmse000292 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 bmse000292 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000292 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 bmse000292 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000292 1 2 bmse000292 1 3 bmse000292 1 4 bmse000292 1 5 bmse000292 1 6 bmse000292 1 7 bmse000292 1 8 bmse000292 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000292 1 2 0.5 integration bmse000292 1 3 0.5 integration bmse000292 1 4 0.5 integration bmse000292 1 5 0.5 integration bmse000292 1 6 0.5 integration bmse000292 1 7 0.5 integration bmse000292 1 8 0.5 integration bmse000292 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.945 d bmse000292 1 2 1 5.979 m bmse000292 1 3 1 5.612 dd bmse000292 1 4 1 4.363 d bmse000292 1 5 1 4.202 m bmse000292 1 6 1 3.775 t bmse000292 1 7 1 3.573 m bmse000292 1 8 1 3.5 t bmse000292 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.945 1 1 1 1 H39 bmse000292 1 2 1 5.979 1 1 1 1 H49 bmse000292 1 2 1 5.979 1 1 1 1 H38 bmse000292 1 3 1 5.612 1 1 1 1 H50 bmse000292 1 4 1 4.363 1 1 1 1 H46 bmse000292 1 4 1 4.363 1 1 1 1 H43 bmse000292 1 5 1 4.202 1 1 1 1 H40 bmse000292 1 5 1 4.202 1 1 1 1 H41 bmse000292 1 5 1 4.202 1 1 1 1 H42 bmse000292 1 5 1 4.202 1 1 1 1 H48 bmse000292 1 6 1 3.775 1 1 1 1 H44 bmse000292 1 7 1 3.573 1 1 1 1 H47 bmse000292 1 8 1 3.5 1 1 1 1 H45 bmse000292 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000292 1 2 bmse000292 1 3 bmse000292 1 4 bmse000292 1 5 bmse000292 1 6 bmse000292 1 7 bmse000292 1 8 bmse000292 1 9 bmse000292 1 10 bmse000292 1 11 bmse000292 1 12 bmse000292 1 13 bmse000292 1 14 bmse000292 1 15 bmse000292 1 16 bmse000292 1 17 bmse000292 1 18 bmse000292 1 19 bmse000292 1 20 bmse000292 1 21 bmse000292 1 22 bmse000292 1 23 bmse000292 1 24 bmse000292 1 25 bmse000292 1 26 bmse000292 1 27 bmse000292 1 28 bmse000292 1 29 bmse000292 1 30 bmse000292 1 31 bmse000292 1 32 bmse000292 1 33 bmse000292 1 34 bmse000292 1 35 bmse000292 1 36 bmse000292 1 37 bmse000292 1 38 bmse000292 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 38705 Height bmse000292 1 2 39973 Height bmse000292 1 3 31228 Height bmse000292 1 4 71583 Height bmse000292 1 5 40717 Height bmse000292 1 6 18756 Height bmse000292 1 7 20483 Height bmse000292 1 8 20188 Height bmse000292 1 9 19153 Height bmse000292 1 10 57396 Height bmse000292 1 11 65762 Height bmse000292 1 12 10582 Height bmse000292 1 13 26111 Height bmse000292 1 14 8068 Height bmse000292 1 15 8178 Height bmse000292 1 16 6512 Height bmse000292 1 17 16466 Height bmse000292 1 18 18947 Height bmse000292 1 19 14821 Height bmse000292 1 20 15910 Height bmse000292 1 21 16341 Height bmse000292 1 22 14277 Height bmse000292 1 23 7989 Height bmse000292 1 24 7549 Height bmse000292 1 25 40237 Height bmse000292 1 26 38942 Height bmse000292 1 27 15322 Height bmse000292 1 28 34345 Height bmse000292 1 29 22821 Height bmse000292 1 30 13283 Height bmse000292 1 31 22003 Height bmse000292 1 32 13910 Height bmse000292 1 33 11187 Height bmse000292 1 34 17301 Height bmse000292 1 35 10193 Height bmse000292 1 36 22379 Height bmse000292 1 37 31575 Height bmse000292 1 38 17772 Height bmse000292 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.956 bmse000292 1 2 1 7.935 bmse000292 1 3 1 5.988 bmse000292 1 4 1 5.979 bmse000292 1 5 1 5.958 bmse000292 1 6 1 5.625 bmse000292 1 7 1 5.617 bmse000292 1 8 1 5.607 bmse000292 1 9 1 5.598 bmse000292 1 10 1 4.368 bmse000292 1 11 1 4.359 bmse000292 1 12 1 4.348 bmse000292 1 13 1 4.279 bmse000292 1 14 1 4.256 bmse000292 1 15 1 4.245 bmse000292 1 16 1 4.239 bmse000292 1 17 1 4.226 bmse000292 1 18 1 4.215 bmse000292 1 19 1 4.195 bmse000292 1 20 1 4.188 bmse000292 1 21 1 4.182 bmse000292 1 22 1 4.175 bmse000292 1 23 1 4.166 bmse000292 1 24 1 4.158 bmse000292 1 25 1 4.145 bmse000292 1 26 1 4.120 bmse000292 1 27 1 3.799 bmse000292 1 28 1 3.776 bmse000292 1 29 1 3.751 bmse000292 1 30 1 3.594 bmse000292 1 31 1 3.586 bmse000292 1 32 1 3.579 bmse000292 1 33 1 3.570 bmse000292 1 34 1 3.561 bmse000292 1 35 1 3.554 bmse000292 1 36 1 3.525 bmse000292 1 37 1 3.501 bmse000292 1 38 1 3.477 bmse000292 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000292 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000292 2 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 bmse000292 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000292 2 2 bmse000292 2 3 bmse000292 2 4 bmse000292 2 5 bmse000292 2 6 bmse000292 2 7 bmse000292 2 8 bmse000292 2 9 bmse000292 2 10 bmse000292 2 11 bmse000292 2 12 bmse000292 2 13 bmse000292 2 14 bmse000292 2 15 bmse000292 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000292 2 2 0.5 integration bmse000292 2 3 0.5 integration bmse000292 2 4 0.5 integration bmse000292 2 5 0.5 integration bmse000292 2 6 0.5 integration bmse000292 2 7 0.5 integration bmse000292 2 8 0.5 integration bmse000292 2 9 0.5 integration bmse000292 2 10 0.5 integration bmse000292 2 11 0.5 integration bmse000292 2 12 0.5 integration bmse000292 2 13 0.5 integration bmse000292 2 14 0.5 integration bmse000292 2 15 0.5 integration bmse000292 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 179.151 s bmse000292 2 2 1 169.025 s bmse000292 2 3 1 154.612 s bmse000292 2 4 1 144.284 s bmse000292 2 5 1 105.412 s bmse000292 2 6 1 98.084 d bmse000292 2 7 1 91.014 s bmse000292 2 8 1 85.989 d bmse000292 2 9 1 76.498 s bmse000292 2 10 1 75.76 s bmse000292 2 11 1 75.301 s bmse000292 2 12 1 74.567 s bmse000292 2 13 1 74.081 d bmse000292 2 14 1 72.366 s bmse000292 2 15 1 67.679 d bmse000292 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 179.151 1 1 1 1 C13 bmse000292 2 2 1 169.025 1 1 1 1 C5 bmse000292 2 3 1 154.612 1 1 1 1 C15 bmse000292 2 4 1 144.284 1 1 1 1 C2 bmse000292 2 5 1 105.412 1 1 1 1 C1 bmse000292 2 6 1 98.084 1 1 1 1 C14 bmse000292 2 7 1 91.014 1 1 1 1 C12 bmse000292 2 8 1 85.989 1 1 1 1 C4 bmse000292 2 9 1 76.498 1 1 1 1 C9 bmse000292 2 10 1 75.76 1 1 1 1 C11 bmse000292 2 11 1 75.301 1 1 1 1 C7 bmse000292 2 12 1 74.567 1 1 1 1 C8 bmse000292 2 13 1 74.081 1 1 1 1 C10 bmse000292 2 14 1 72.366 1 1 1 1 C6 bmse000292 2 15 1 67.679 1 1 1 1 C3 bmse000292 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000292 2 2 bmse000292 2 3 bmse000292 2 4 bmse000292 2 5 bmse000292 2 6 bmse000292 2 7 bmse000292 2 8 bmse000292 2 9 bmse000292 2 10 bmse000292 2 11 bmse000292 2 12 bmse000292 2 13 bmse000292 2 14 bmse000292 2 15 bmse000292 2 16 bmse000292 2 17 bmse000292 2 18 bmse000292 2 19 bmse000292 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 390788192 Height bmse000292 2 2 425201760 Height bmse000292 2 3 335457120 Height bmse000292 2 4 660067264 Height bmse000292 2 5 855049344 Height bmse000292 2 6 464977728 Height bmse000292 2 7 476833824 Height bmse000292 2 8 902282112 Height bmse000292 2 9 453193184 Height bmse000292 2 10 467614272 Height bmse000292 2 11 919840320 Height bmse000292 2 12 767084224 Height bmse000292 2 13 851236160 Height bmse000292 2 14 870992512 Height bmse000292 2 15 466900032 Height bmse000292 2 16 464572320 Height bmse000292 2 17 1009423360 Height bmse000292 2 18 355500448 Height bmse000292 2 19 362863488 Height bmse000292 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 179.163 bmse000292 2 2 1 169.039 bmse000292 2 3 1 154.625 bmse000292 2 4 1 144.305 bmse000292 2 5 1 105.430 bmse000292 2 6 1 98.130 bmse000292 2 7 1 98.070 bmse000292 2 8 1 91.033 bmse000292 2 9 1 86.052 bmse000292 2 10 1 85.961 bmse000292 2 11 1 76.518 bmse000292 2 12 1 75.780 bmse000292 2 13 1 75.320 bmse000292 2 14 1 74.588 bmse000292 2 15 1 74.144 bmse000292 2 16 1 74.060 bmse000292 2 17 1 72.388 bmse000292 2 18 1 67.726 bmse000292 2 19 1 67.676 bmse000292 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000292 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 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' 18115.9420289855 bmse000292 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 bmse000292 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000292 3 2 bmse000292 3 3 bmse000292 3 4 bmse000292 3 5 bmse000292 3 6 bmse000292 3 7 bmse000292 3 8 bmse000292 3 9 bmse000292 3 10 bmse000292 3 11 bmse000292 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000292 3 2 0.5 integration bmse000292 3 3 0.5 integration bmse000292 3 4 0.5 integration bmse000292 3 5 0.5 integration bmse000292 3 6 0.5 integration bmse000292 3 7 0.5 integration bmse000292 3 8 0.5 integration bmse000292 3 9 0.5 integration bmse000292 3 10 0.5 integration bmse000292 3 11 0.5 integration bmse000292 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.292 s bmse000292 3 2 1 105.415 s bmse000292 3 3 1 98.085 d bmse000292 3 4 1 91.016 s bmse000292 3 5 1 85.988 d bmse000292 3 6 1 76.501 s bmse000292 3 7 1 75.762 s bmse000292 3 8 1 75.303 s bmse000292 3 9 1 74.57 s bmse000292 3 10 1 74.092 d bmse000292 3 11 1 72.369 s bmse000292 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.292 1 1 1 1 C2 bmse000292 3 2 1 105.415 1 1 1 1 C1 bmse000292 3 3 1 98.085 1 1 1 1 C14 bmse000292 3 4 1 91.016 1 1 1 1 C12 bmse000292 3 5 1 85.988 1 1 1 1 C4 bmse000292 3 6 1 76.501 1 1 1 1 C9 bmse000292 3 7 1 75.762 1 1 1 1 C11 bmse000292 3 8 1 75.303 1 1 1 1 C7 bmse000292 3 9 1 74.57 1 1 1 1 C8 bmse000292 3 10 1 74.092 1 1 1 1 C10 bmse000292 3 11 1 72.369 1 1 1 1 C6 bmse000292 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000292 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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' 18115.9420289855 bmse000292 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 bmse000292 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000292 4 2 bmse000292 4 3 bmse000292 4 4 bmse000292 4 5 bmse000292 4 6 bmse000292 4 7 bmse000292 4 8 bmse000292 4 9 bmse000292 4 10 bmse000292 4 11 bmse000292 4 12 bmse000292 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.292 positive s bmse000292 4 2 1 105.415 positive s bmse000292 4 3 1 98.085 positive d bmse000292 4 4 1 91.016 positive s bmse000292 4 5 1 85.988 positive d bmse000292 4 6 1 76.501 positive s bmse000292 4 7 1 75.762 positive s bmse000292 4 8 1 75.303 positive s bmse000292 4 9 1 74.57 positive s bmse000292 4 10 1 74.092 positive d bmse000292 4 11 1 72.369 positive s bmse000292 4 12 1 67.682 negative d bmse000292 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.292 1 1 1 1 C2 bmse000292 4 2 1 105.415 1 1 1 1 C1 bmse000292 4 3 1 98.085 1 1 1 1 C14 bmse000292 4 4 1 91.016 1 1 1 1 C12 bmse000292 4 5 1 85.988 1 1 1 1 C4 bmse000292 4 6 1 76.501 1 1 1 1 C9 bmse000292 4 7 1 75.762 1 1 1 1 C11 bmse000292 4 8 1 75.303 1 1 1 1 C7 bmse000292 4 9 1 74.57 1 1 1 1 C8 bmse000292 4 10 1 74.092 1 1 1 1 C10 bmse000292 4 11 1 72.369 1 1 1 1 C6 bmse000292 4 12 1 67.682 1 1 1 1 C3 bmse000292 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000292 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000292 5 2 C 13 'Full C' 12172.8545343883 bmse000292 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000292 5 3 $software_3 bmse000292 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000292 5 2 bmse000292 5 3 bmse000292 5 4 bmse000292 5 5 bmse000292 5 6 bmse000292 5 7 bmse000292 5 8 bmse000292 5 9 bmse000292 5 10 bmse000292 5 11 bmse000292 5 12 bmse000292 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.95 1JCH bmse000292 5 1 2 144.221 1JCH bmse000292 5 2 1 5.974 1JCH bmse000292 5 2 2 105.27 1JCH bmse000292 5 3 1 5.616 1JCH bmse000292 5 3 2 97.979 1JCH bmse000292 5 4 1 5.988 1JCH bmse000292 5 4 2 90.927 1JCH bmse000292 5 5 1 4.283 1JCH bmse000292 5 5 2 85.86 1JCH bmse000292 5 6 1 4.371 1JCH bmse000292 5 6 2 76.425 1JCH bmse000292 5 7 1 4.138 1JCH bmse000292 5 7 2 75.662 1JCH bmse000292 5 8 1 3.781 1JCH bmse000292 5 8 2 75.191 1JCH bmse000292 5 9 1 3.509 1JCH bmse000292 5 9 2 74.476 1JCH bmse000292 5 10 1 3.583 1JCH bmse000292 5 10 2 74.032 1JCH bmse000292 5 11 1 4.372 1JCH bmse000292 5 11 2 72.255 1JCH bmse000292 5 12 1 4.206 1JCH bmse000292 5 12 2 67.554 1JCH bmse000292 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.95 1 1 1 1 H39 1 bmse000292 5 1 2 144.221 1 1 1 1 C2 1 bmse000292 5 2 1 5.974 1 1 1 1 H49 1 bmse000292 5 2 1 5.974 1 1 1 1 H38 1 bmse000292 5 2 2 105.27 1 1 1 1 C1 1 bmse000292 5 3 1 5.616 1 1 1 1 H50 1 bmse000292 5 3 2 97.979 1 1 1 1 C14 1 bmse000292 5 4 1 5.988 1 1 1 1 H49 1 bmse000292 5 4 1 5.988 1 1 1 1 H38 1 bmse000292 5 4 2 90.927 1 1 1 1 C12 1 bmse000292 5 5 1 4.283 1 1 1 1 H40 1 bmse000292 5 5 1 4.283 1 1 1 1 H41 1 bmse000292 5 5 1 4.283 1 1 1 1 H42 1 bmse000292 5 5 1 4.283 1 1 1 1 H48 1 bmse000292 5 5 2 85.86 1 1 1 1 C4 1 bmse000292 5 6 1 4.371 1 1 1 1 H46 1 bmse000292 5 6 2 76.425 1 1 1 1 C9 1 bmse000292 5 7 1 4.138 1 1 1 1 H40 1 bmse000292 5 7 1 4.138 1 1 1 1 H41 1 bmse000292 5 7 1 4.138 1 1 1 1 H42 1 bmse000292 5 7 1 4.138 1 1 1 1 H48 1 bmse000292 5 7 2 75.662 1 1 1 1 C11 1 bmse000292 5 8 1 3.781 1 1 1 1 H44 1 bmse000292 5 8 2 75.191 1 1 1 1 C7 1 bmse000292 5 9 1 3.509 1 1 1 1 H45 1 bmse000292 5 9 2 74.476 1 1 1 1 C8 1 bmse000292 5 10 1 3.583 1 1 1 1 H47 1 bmse000292 5 10 2 74.032 1 1 1 1 C10 1 bmse000292 5 11 1 4.372 1 1 1 1 H43 1 bmse000292 5 11 2 72.255 1 1 1 1 C6 1 bmse000292 5 12 1 4.206 1 1 1 1 H40 1 bmse000292 5 12 1 4.206 1 1 1 1 H41 1 bmse000292 5 12 1 4.206 1 1 1 1 H42 1 bmse000292 5 12 1 4.206 1 1 1 1 H48 1 bmse000292 5 12 2 67.554 1 1 1 1 C3 1 bmse000292 5 stop_ save_