data_bmse000651 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000651 _Entry.Title glycocholic_acid _Entry.Version_type update _Entry.Submission_date 2009-11-03 _Entry.Accession_date 2009-11-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-11-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000651 _Entry.BMRB_internal_directory_name glycocholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000651 2 Mark Anderson E. bmse000651 3 John Markley L. bmse000651 4 Ravi Rapolu ? bmse000651 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 bmse000651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 bmse000651 '1H chemical shifts' 38 bmse000651 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-11-03 2009-11-03 original BMRB 'Original spectra from MMC' bmse000651 2 2010-04-20 2009-11-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000651 3 2010-11-12 2009-11-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000651 4 2010-11-12 2009-11-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000651 5 2010-11-12 2009-11-03 update Author 'Replaced HMBC data since the old data were duplicates of the COSY' bmse000651 6 2010-11-30 2009-11-03 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000651 7 2011-01-31 2009-11-03 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000651 8 2011-03-04 2009-11-03 update BMRB 'Fixed peak list ID issue' bmse000651 9 2011-04-04 2009-11-03 update BMRB 'Added Provenance tag to chem_comp' bmse000651 10 2011-04-11 2009-11-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000651 11 2011-09-09 2009-11-03 update BMRB 'Brought up to date with latest Dictionary' bmse000651 12 2011-12-14 2009-11-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000651 13 2012-09-13 2009-11-03 update BMRB 'Added PubChem SID 111677790 to database loop' bmse000651 14 2012-10-17 2009-11-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000651 15 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000651 16 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000651 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000651 _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. bmse000651 1 2 T. Barrett T. ? bmse000651 1 3 D. Benson D. A. bmse000651 1 4 S. Bryant S. H. bmse000651 1 5 K. Canese K. ? bmse000651 1 6 V. Chetvenin V. ? bmse000651 1 7 D. Church D. M. bmse000651 1 8 M. DiCuccio M. ? bmse000651 1 9 R. Edgar R. ? bmse000651 1 10 S. Federhen S. ? bmse000651 1 11 L. Geer L. Y. bmse000651 1 12 W. Helmberg W. ? bmse000651 1 13 Y. Kapustin Y. ? bmse000651 1 14 D. Kenton D. L. bmse000651 1 15 O. Khovayko O. ? bmse000651 1 16 D. Lipman D. J. bmse000651 1 17 T. Madden T. L. bmse000651 1 18 D. Maglott D. R. bmse000651 1 19 J. Ostell J. ? bmse000651 1 20 K. Pruitt K. D. bmse000651 1 21 G. Schuler G. D. bmse000651 1 22 L. Schriml L. M. bmse000651 1 23 E. Sequeira E. ? bmse000651 1 24 S. Sherry S. T. bmse000651 1 25 K. Sirotkin K. ? bmse000651 1 26 A. Souvorov A. ? bmse000651 1 27 G. Starchenko G. ? bmse000651 1 28 T. Suzek T. O. bmse000651 1 29 R. Tatusov R. ? bmse000651 1 30 T. Tatusova T. A. bmse000651 1 31 L. Bagner L. ? bmse000651 1 32 E. Yaschenko E. ? bmse000651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000651 _Assembly.ID 1 _Assembly.Name 'glycocholic acid' _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 'glycocholic acid' 1 $glycocholic-acid yes native no no bmse000651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glycocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode glycocholic-acid _Entity.Entry_ID bmse000651 _Entity.ID 1 _Entity.Name 'glycocholic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000651 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 bmse000651 _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 $glycocholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000651 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 bmse000651 _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 $glycocholic-acid 'chemical synthesis' bmse000651 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 bmse000651 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'glycocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000651 _Chem_comp.InChI_code InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H43 N O6' _Chem_comp.Formula_weight 465.62272 _Chem_comp.Formula_mono_iso_wt_nat 465.3090381181 _Chem_comp.Formula_mono_iso_wt_13C 491.3962639009 _Chem_comp.Formula_mono_iso_wt_15N 466.3060730113 _Chem_comp.Formula_mono_iso_wt_13C_15N 492.3932987941 _Chem_comp.Image_file_name bmse000651.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000651.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 N-choloylglycine synonym bmse000651 1 N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine synonym bmse000651 1 N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine synonym bmse000651 1 'Glycocholic acid' synonym bmse000651 1 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine synonym bmse000651 1 'Glycocholic Acid' synonym bmse000651 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/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 ; INCHI na na bmse000651 1 InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHI ALATIS 3.003 bmse000651 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 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_NAME bmse000651 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000651 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000651 1 ; 2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]acetic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000651 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000651 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C bmse000651 1 isomeric ; C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C ; bmse000651 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 O30 O 7.0628 0.5652 1 bmse000651 1 O29 O 7.9506 -3.9663 2 bmse000651 1 O28 O 2.5357 -3.9871 3 bmse000651 1 O31 O 12.1212 0.9391 4 bmse000651 1 O32 O 14.0317 3.9969 5 bmse000651 1 O33 O 12.3854 4.5350 6 bmse000651 1 N27 N 11.7640 2.6339 7 bmse000651 1 C26 C 7.9288 -0.9348 8 bmse000651 1 C18 C 7.9288 -1.9348 9 bmse000651 1 C24 C 7.0628 -2.4348 10 bmse000651 1 C19 C 6.1968 -1.9348 11 bmse000651 1 C25 C 5.2868 -2.4416 12 bmse000651 1 C17 C 8.8750 -0.6301 13 bmse000651 1 C21 C 7.0628 -0.4348 14 bmse000651 1 C12 C 6.1968 -0.9348 15 bmse000651 1 C15 C 5.2787 -3.4832 16 bmse000651 1 C6 C 8.8750 -2.2395 17 bmse000651 1 C20 C 7.0789 -3.4763 18 bmse000651 1 C5 C 9.4587 -1.4348 19 bmse000651 1 C11 C 6.1808 -4.0041 20 bmse000651 1 C9 C 4.3599 -1.8776 21 bmse000651 1 C3 C 7.9288 0.0652 22 bmse000651 1 C14 C 9.1857 0.3205 23 bmse000651 1 C10 C 4.3433 -4.0330 24 bmse000651 1 C2 C 5.2945 -1.4417 25 bmse000651 1 C8 C 3.4121 -2.4055 26 bmse000651 1 C16 C 3.4037 -3.4905 27 bmse000651 1 C4 C 10.1642 0.5267 28 bmse000651 1 C1 C 8.5179 1.0648 29 bmse000651 1 C7 C 10.4749 1.4772 30 bmse000651 1 C22 C 11.4534 1.6834 31 bmse000651 1 C13 C 12.7425 2.8402 32 bmse000651 1 C23 C 13.0532 3.7907 33 bmse000651 1 H67 H 8.0188 -2.7800 34 bmse000651 1 H71 H 7.8022 -2.8541 35 bmse000651 1 H68 H 6.9329 -1.5098 36 bmse000651 1 H66 H 9.7148 -0.4982 37 bmse000651 1 H70 H 7.5997 -0.1248 38 bmse000651 1 H59 H 5.9847 -0.3522 39 bmse000651 1 H60 H 5.5862 -1.0425 40 bmse000651 1 H64 H 5.2820 -4.3332 41 bmse000651 1 H47 H 8.6240 -2.8064 42 bmse000651 1 H48 H 9.4124 -2.5488 43 bmse000651 1 H69 H 7.6116 -3.1591 44 bmse000651 1 H45 H 9.9195 -1.8495 45 bmse000651 1 H46 H 9.9195 -1.0201 46 bmse000651 1 H57 H 5.7835 -4.4800 47 bmse000651 1 H58 H 6.5818 -4.4770 48 bmse000651 1 H53 H 4.7681 -1.4109 49 bmse000651 1 H54 H 3.9700 -1.3955 50 bmse000651 1 H40 H 8.5488 0.0652 51 bmse000651 1 H42 H 7.9288 0.6852 52 bmse000651 1 H41 H 7.3088 0.0652 53 bmse000651 1 H63 H 9.3783 0.9098 54 bmse000651 1 H55 H 3.9460 -4.5089 55 bmse000651 1 H56 H 4.7443 -4.5059 56 bmse000651 1 H37 H 5.9145 -1.4465 57 bmse000651 1 H39 H 5.2993 -0.8217 58 bmse000651 1 H38 H 4.6745 -1.4369 59 bmse000651 1 H51 H 3.2075 -1.8202 60 bmse000651 1 H52 H 2.8004 -2.5069 61 bmse000651 1 H65 H 3.4025 -4.1105 62 bmse000651 1 H75 H 6.5259 0.8752 63 bmse000651 1 H43 H 10.1848 -0.0930 64 bmse000651 1 H44 H 10.7780 0.4393 65 bmse000651 1 H74 H 7.9578 -4.5862 66 bmse000651 1 H34 H 8.9793 1.4788 67 bmse000651 1 H35 H 8.1038 1.5262 68 bmse000651 1 H36 H 8.0564 0.6507 69 bmse000651 1 H73 H 2.0000 -3.6751 70 bmse000651 1 H49 H 10.4543 2.0969 71 bmse000651 1 H50 H 9.8611 1.5645 72 bmse000651 1 H72 H 11.3500 3.0954 73 bmse000651 1 H61 H 12.7631 2.2205 74 bmse000651 1 H62 H 13.3564 2.7528 75 bmse000651 1 H76 H 14.2243 4.5862 76 bmse000651 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O30 O1 BMRB bmse000651 1 O29 O2 BMRB bmse000651 1 O28 O3 BMRB bmse000651 1 O31 O4 BMRB bmse000651 1 O32 O5 BMRB bmse000651 1 O33 O6 BMRB bmse000651 1 N27 N7 BMRB bmse000651 1 C26 C8 BMRB bmse000651 1 C18 C9 BMRB bmse000651 1 C24 C10 BMRB bmse000651 1 C19 C11 BMRB bmse000651 1 C25 C12 BMRB bmse000651 1 C17 C13 BMRB bmse000651 1 C21 C14 BMRB bmse000651 1 C12 C15 BMRB bmse000651 1 C15 C16 BMRB bmse000651 1 C6 C17 BMRB bmse000651 1 C20 C18 BMRB bmse000651 1 C5 C19 BMRB bmse000651 1 C11 C20 BMRB bmse000651 1 C9 C21 BMRB bmse000651 1 C3 C22 BMRB bmse000651 1 C14 C23 BMRB bmse000651 1 C10 C24 BMRB bmse000651 1 C2 C25 BMRB bmse000651 1 C8 C26 BMRB bmse000651 1 C16 C27 BMRB bmse000651 1 C4 C28 BMRB bmse000651 1 C1 C29 BMRB bmse000651 1 C7 C30 BMRB bmse000651 1 C22 C31 BMRB bmse000651 1 C13 C32 BMRB bmse000651 1 C23 C33 BMRB bmse000651 1 H67 H34 BMRB bmse000651 1 H71 H35 BMRB bmse000651 1 H68 H36 BMRB bmse000651 1 H66 H37 BMRB bmse000651 1 H70 H38 BMRB bmse000651 1 H59 H39 BMRB bmse000651 1 H60 H40 BMRB bmse000651 1 H64 H41 BMRB bmse000651 1 H47 H42 BMRB bmse000651 1 H48 H43 BMRB bmse000651 1 H69 H44 BMRB bmse000651 1 H45 H45 BMRB bmse000651 1 H46 H46 BMRB bmse000651 1 H57 H47 BMRB bmse000651 1 H58 H48 BMRB bmse000651 1 H53 H49 BMRB bmse000651 1 H54 H50 BMRB bmse000651 1 H40 H51 BMRB bmse000651 1 H42 H52 BMRB bmse000651 1 H41 H53 BMRB bmse000651 1 H63 H54 BMRB bmse000651 1 H55 H55 BMRB bmse000651 1 H56 H56 BMRB bmse000651 1 H37 H57 BMRB bmse000651 1 H39 H58 BMRB bmse000651 1 H38 H59 BMRB bmse000651 1 H51 H60 BMRB bmse000651 1 H52 H61 BMRB bmse000651 1 H65 H62 BMRB bmse000651 1 H75 H63 BMRB bmse000651 1 H43 H64 BMRB bmse000651 1 H44 H65 BMRB bmse000651 1 H74 H66 BMRB bmse000651 1 H34 H67 BMRB bmse000651 1 H35 H68 BMRB bmse000651 1 H36 H69 BMRB bmse000651 1 H73 H70 BMRB bmse000651 1 H49 H71 BMRB bmse000651 1 H50 H72 BMRB bmse000651 1 H72 H73 BMRB bmse000651 1 H61 H74 BMRB bmse000651 1 H62 H75 BMRB bmse000651 1 H76 H76 BMRB bmse000651 1 O30 O30 ALATIS bmse000651 1 O29 O29 ALATIS bmse000651 1 O28 O28 ALATIS bmse000651 1 O31 O31 ALATIS bmse000651 1 O32 O32 ALATIS bmse000651 1 O33 O33 ALATIS bmse000651 1 N27 N27 ALATIS bmse000651 1 C26 C26 ALATIS bmse000651 1 C18 C18 ALATIS bmse000651 1 C24 C24 ALATIS bmse000651 1 C19 C19 ALATIS bmse000651 1 C25 C25 ALATIS bmse000651 1 C17 C17 ALATIS bmse000651 1 C21 C21 ALATIS bmse000651 1 C12 C12 ALATIS bmse000651 1 C15 C15 ALATIS bmse000651 1 C6 C6 ALATIS bmse000651 1 C20 C20 ALATIS bmse000651 1 C5 C5 ALATIS bmse000651 1 C11 C11 ALATIS bmse000651 1 C9 C9 ALATIS bmse000651 1 C3 C3 ALATIS bmse000651 1 C14 C14 ALATIS bmse000651 1 C10 C10 ALATIS bmse000651 1 C2 C2 ALATIS bmse000651 1 C8 C8 ALATIS bmse000651 1 C16 C16 ALATIS bmse000651 1 C4 C4 ALATIS bmse000651 1 C1 C1 ALATIS bmse000651 1 C7 C7 ALATIS bmse000651 1 C22 C22 ALATIS bmse000651 1 C13 C13 ALATIS bmse000651 1 C23 C23 ALATIS bmse000651 1 H67 H67 ALATIS bmse000651 1 H71 H71 ALATIS bmse000651 1 H68 H68 ALATIS bmse000651 1 H66 H66 ALATIS bmse000651 1 H70 H70 ALATIS bmse000651 1 H59 H59 ALATIS bmse000651 1 H60 H60 ALATIS bmse000651 1 H64 H64 ALATIS bmse000651 1 H47 H47 ALATIS bmse000651 1 H48 H48 ALATIS bmse000651 1 H69 H69 ALATIS bmse000651 1 H45 H45 ALATIS bmse000651 1 H46 H46 ALATIS bmse000651 1 H57 H57 ALATIS bmse000651 1 H58 H58 ALATIS bmse000651 1 H53 H53 ALATIS bmse000651 1 H54 H54 ALATIS bmse000651 1 H40 H40 ALATIS bmse000651 1 H42 H42 ALATIS bmse000651 1 H41 H41 ALATIS bmse000651 1 H63 H63 ALATIS bmse000651 1 H55 H55 ALATIS bmse000651 1 H56 H56 ALATIS bmse000651 1 H37 H37 ALATIS bmse000651 1 H39 H39 ALATIS bmse000651 1 H38 H38 ALATIS bmse000651 1 H51 H51 ALATIS bmse000651 1 H52 H52 ALATIS bmse000651 1 H65 H65 ALATIS bmse000651 1 H75 H75 ALATIS bmse000651 1 H43 H43 ALATIS bmse000651 1 H44 H44 ALATIS bmse000651 1 H74 H74 ALATIS bmse000651 1 H34 H34 ALATIS bmse000651 1 H35 H35 ALATIS bmse000651 1 H36 H36 ALATIS bmse000651 1 H73 H73 ALATIS bmse000651 1 H49 H49 ALATIS bmse000651 1 H50 H50 ALATIS bmse000651 1 H72 H72 ALATIS bmse000651 1 H61 H61 ALATIS bmse000651 1 H62 H62 ALATIS bmse000651 1 H76 H76 ALATIS bmse000651 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 C21 O30 bmse000651 1 2 covalent SING O30 H75 bmse000651 1 3 covalent SING C20 O29 bmse000651 1 4 covalent SING O29 H74 bmse000651 1 5 covalent SING C16 O28 bmse000651 1 6 covalent SING O28 H73 bmse000651 1 7 covalent DOUB O31 C22 bmse000651 1 8 covalent SING O32 C23 bmse000651 1 9 covalent SING O32 H76 bmse000651 1 10 covalent DOUB O33 C23 bmse000651 1 11 covalent SING N27 C22 bmse000651 1 12 covalent SING N27 C13 bmse000651 1 13 covalent SING N27 H72 bmse000651 1 14 covalent SING C26 C18 bmse000651 1 15 covalent SING C26 C17 bmse000651 1 16 covalent SING C26 C21 bmse000651 1 17 covalent SING C26 C3 bmse000651 1 18 covalent SING C18 C24 bmse000651 1 19 covalent SING C18 C6 bmse000651 1 20 covalent SING C18 H67 bmse000651 1 21 covalent SING C24 C19 bmse000651 1 22 covalent SING C24 C20 bmse000651 1 23 covalent SING C24 H71 bmse000651 1 24 covalent SING C19 C25 bmse000651 1 25 covalent SING C19 C12 bmse000651 1 26 covalent SING C19 H68 bmse000651 1 27 covalent SING C25 C15 bmse000651 1 28 covalent SING C25 C9 bmse000651 1 29 covalent SING C25 C2 bmse000651 1 30 covalent SING C17 C5 bmse000651 1 31 covalent SING C17 C14 bmse000651 1 32 covalent SING C17 H66 bmse000651 1 33 covalent SING C21 C12 bmse000651 1 34 covalent SING C21 H70 bmse000651 1 35 covalent SING C12 H59 bmse000651 1 36 covalent SING C12 H60 bmse000651 1 37 covalent SING C15 C11 bmse000651 1 38 covalent SING C15 C10 bmse000651 1 39 covalent SING C15 H64 bmse000651 1 40 covalent SING C6 C5 bmse000651 1 41 covalent SING C6 H47 bmse000651 1 42 covalent SING C6 H48 bmse000651 1 43 covalent SING C20 C11 bmse000651 1 44 covalent SING C20 H69 bmse000651 1 45 covalent SING C5 H45 bmse000651 1 46 covalent SING C5 H46 bmse000651 1 47 covalent SING C11 H57 bmse000651 1 48 covalent SING C11 H58 bmse000651 1 49 covalent SING C9 C8 bmse000651 1 50 covalent SING C9 H53 bmse000651 1 51 covalent SING C9 H54 bmse000651 1 52 covalent SING C3 H40 bmse000651 1 53 covalent SING C3 H42 bmse000651 1 54 covalent SING C3 H41 bmse000651 1 55 covalent SING C14 C4 bmse000651 1 56 covalent SING C14 C1 bmse000651 1 57 covalent SING C14 H63 bmse000651 1 58 covalent SING C10 C16 bmse000651 1 59 covalent SING C10 H55 bmse000651 1 60 covalent SING C10 H56 bmse000651 1 61 covalent SING C2 H37 bmse000651 1 62 covalent SING C2 H39 bmse000651 1 63 covalent SING C2 H38 bmse000651 1 64 covalent SING C8 C16 bmse000651 1 65 covalent SING C8 H51 bmse000651 1 66 covalent SING C8 H52 bmse000651 1 67 covalent SING C16 H65 bmse000651 1 68 covalent SING C4 C7 bmse000651 1 69 covalent SING C4 H43 bmse000651 1 70 covalent SING C4 H44 bmse000651 1 71 covalent SING C1 H34 bmse000651 1 72 covalent SING C1 H35 bmse000651 1 73 covalent SING C1 H36 bmse000651 1 74 covalent SING C7 C22 bmse000651 1 75 covalent SING C7 H49 bmse000651 1 76 covalent SING C7 H50 bmse000651 1 77 covalent SING C13 C23 bmse000651 1 78 covalent SING C13 H61 bmse000651 1 79 covalent SING C13 H62 bmse000651 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 111677790 sid 'glycocholic acid' 'matching entry' bmse000651 1 no PubChem 10140 cid 'glycocholic acid' 'matching entry' bmse000651 1 no PubChem 4266392 sid 'glycocholic acid' 'matching entry' bmse000651 1 no PubChem 8145498 sid 'glycocholic acid' 'matching entry' bmse000651 1 no PubChem 56463222 sid 'glycocholic acid' 'matching entry' bmse000651 1 no 'CAS Registry' 475-31-0 'registry number' 'glycocholic acid' 'matching entry' bmse000651 1 no ChEBI CHEBI:17687 ? 'glycocholic acid' 'matching entry' bmse000651 1 no LipidMAPS LMST05030001 ? 'glycocholic acid' 'matching entry' bmse000651 1 no MLSMR MLS002153857 ? 'glycocholic acid' 'matching entry' bmse000651 1 yes MMCD cq_01228 ? 'glycocholic acid' 'matching entry' bmse000651 1 yes MDL MFCD00065902 ? 'glycocholic acid' 'matching entry' bmse000651 1 no PDB GCH 'Chemical Component' 'glycocholic acid' 'matching entry' bmse000651 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 bmse000651 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000651 _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 'glycocholic acid' 'natural abundance' 1 $glycocholic-acid Solute 100 mM sigma 'glycocholic acid hydrate' n/a bmse000651 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000651 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000651 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000651 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000651 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 bmse000651 _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 bmse000651 1 temperature 298 K bmse000651 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000651 _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' bmse000651 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000651 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000651 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000651 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000651 2 Processing bmse000651 2 'Data analysis' bmse000651 2 'Peak picking' bmse000651 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000651 _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' bmse000651 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000651 3 'Peak picking' bmse000651 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000651 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000651 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000651 4 'Peak picking' bmse000651 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000651 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000651 _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_500 bmse000651 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000651 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' bmse000651 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000651 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000651 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000651 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 bmse000651 _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 bmse000651 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000651 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 bmse000651 _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 bmse000651 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000651 1 3 '1D 13C' 1 $sample_1 bmse000651 1 4 '1D DEPT90' 1 $sample_1 bmse000651 1 5 '1D DEPT135' 1 $sample_1 bmse000651 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000651 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000651 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000651 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 bmse000651 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 C26 C 13 48.650 4 C8 bmse000651 1 2 1 1 1 C18 C 13 43.926 1 C9 bmse000651 1 3 1 1 1 C24 C 13 42.013 1 C10 bmse000651 1 4 1 1 1 C19 C 13 28.831 1 C11 bmse000651 1 5 1 1 1 C25 C 13 36.965 4 C12 bmse000651 1 6 1 1 1 C17 C 13 48.541 1 C13 bmse000651 1 7 1 1 1 C21 C 13 75.371 1 C14 bmse000651 1 8 1 1 1 C12 C 13 36.512 4 C15 bmse000651 1 9 1 1 1 C15 C 13 43.755 1 C16 bmse000651 1 10 1 1 1 C6 C 13 25.592 1 C17 bmse000651 1 11 1 1 1 C20 C 13 70.541 1 C18 bmse000651 1 12 1 1 1 C5 C 13 29.839 1 C19 bmse000651 1 13 1 1 1 C11 C 13 37.624 1 C20 bmse000651 1 14 1 1 1 C9 C 13 34.035 4 C21 bmse000651 1 15 1 1 1 C3 C 13 14.783 1 C22 bmse000651 1 16 1 1 1 C14 C 13 37.839 1 C23 bmse000651 1 17 1 1 1 C10 C 13 40.823 1 C24 bmse000651 1 18 1 1 1 C2 C 13 19.229 1 C25 bmse000651 1 19 1 1 1 C8 C 13 31.724 4 C26 bmse000651 1 20 1 1 1 C16 C 13 73.988 1 C27 bmse000651 1 21 1 1 1 C4 C 13 30.386 4 C28 bmse000651 1 22 1 1 1 C1 C 13 24.838 1 C29 bmse000651 1 23 1 1 1 C7 C 13 34.78 1 C30 bmse000651 1 24 1 1 1 C22 C 13 179.489 4 C31 bmse000651 1 25 1 1 1 C13 C 13 45.808 1 C32 bmse000651 1 26 1 1 1 C23 C 13 179.211 4 C33 bmse000651 1 27 1 1 1 H67 H 1 2.147 4 H34 bmse000651 1 28 1 1 1 H71 H 1 1.909 4 H35 bmse000651 1 29 1 1 1 H68 H 1 1.639 4 H36 bmse000651 1 30 1 1 1 H66 H 1 1.457 4 H37 bmse000651 1 31 1 1 1 H70 H 1 4.022 1 H38 bmse000651 1 32 1 1 1 H59 H 1 2.147 4 H39 bmse000651 1 33 1 1 1 H60 H 1 1.909 4 H40 bmse000651 1 34 1 1 1 H64 H 1 1.639 4 H41 bmse000651 1 35 1 1 1 H47 H 1 1.457 4 H42 bmse000651 1 36 1 1 1 H48 H 1 2.147 4 H43 bmse000651 1 37 1 1 1 H69 H 1 3.865 1 H44 bmse000651 1 38 1 1 1 H45 H 1 1.962 4 H45 bmse000651 1 39 1 1 1 H46 H 1 1.244 4 H46 bmse000651 1 40 1 1 1 H57 H 1 1.909 4 H47 bmse000651 1 41 1 1 1 H58 H 1 1.639 4 H48 bmse000651 1 42 1 1 1 H53 H 1 1.457 4 H49 bmse000651 1 43 1 1 1 H54 H 1 2.147 4 H50 bmse000651 1 44 1 1 1 H40 H 1 0.683 1 H51 bmse000651 1 45 1 1 1 H42 H 1 0.683 1 H52 bmse000651 1 46 1 1 1 H41 H 1 0.683 1 H53 bmse000651 1 47 1 1 1 H63 H 1 1.909 4 H54 bmse000651 1 48 1 1 1 H55 H 1 1.639 4 H55 bmse000651 1 49 1 1 1 H56 H 1 1.457 4 H56 bmse000651 1 50 1 1 1 H37 H 1 0.885 1 H57 bmse000651 1 51 1 1 1 H39 H 1 0.885 1 H58 bmse000651 1 52 1 1 1 H38 H 1 0.885 1 H59 bmse000651 1 53 1 1 1 H51 H 1 2.147 4 H60 bmse000651 1 54 1 1 1 H52 H 1 1.909 4 H61 bmse000651 1 55 1 1 1 H65 H 1 3.455 1 H62 bmse000651 1 56 1 1 1 H43 H 1 1.639 4 H64 bmse000651 1 57 1 1 1 H44 H 1 1.457 4 H65 bmse000651 1 58 1 1 1 H34 H 1 1.01 4 H67 bmse000651 1 59 1 1 1 H35 H 1 1.01 4 H68 bmse000651 1 60 1 1 1 H36 H 1 1.01 4 H69 bmse000651 1 61 1 1 1 H49 H 1 2.372 4 H71 bmse000651 1 62 1 1 1 H50 H 1 2.147 4 H72 bmse000651 1 63 1 1 1 H61 H 1 3.729 1 H74 bmse000651 1 64 1 1 1 H62 H 1 3.729 1 H75 bmse000651 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000651 1 1 5 bmse000651 1 2 8 bmse000651 1 2 14 bmse000651 1 2 19 bmse000651 1 2 21 bmse000651 1 3 24 bmse000651 1 3 26 bmse000651 1 4 27 bmse000651 1 4 28 bmse000651 1 4 29 bmse000651 1 4 30 bmse000651 1 4 32 bmse000651 1 4 33 bmse000651 1 4 34 bmse000651 1 4 35 bmse000651 1 4 36 bmse000651 1 4 40 bmse000651 1 4 41 bmse000651 1 4 42 bmse000651 1 4 43 bmse000651 1 4 47 bmse000651 1 4 48 bmse000651 1 4 49 bmse000651 1 4 53 bmse000651 1 4 54 bmse000651 1 4 56 bmse000651 1 4 57 bmse000651 1 5 38 bmse000651 1 5 39 bmse000651 1 6 61 bmse000651 1 6 62 bmse000651 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 bmse000651 _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' 6493.50649350649 bmse000651 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 bmse000651 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 1 2 bmse000651 1 3 bmse000651 1 4 bmse000651 1 5 bmse000651 1 6 bmse000651 1 7 bmse000651 1 8 bmse000651 1 9 bmse000651 1 10 bmse000651 1 11 bmse000651 1 12 bmse000651 1 13 bmse000651 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 1 integration bmse000651 1 2 1 integration bmse000651 1 3 2 integration bmse000651 1 4 1 integration bmse000651 1 5 1 integration bmse000651 1 6 3 integration bmse000651 1 7 3 integration bmse000651 1 8 9 integration bmse000651 1 9 6 integration bmse000651 1 10 1 integration bmse000651 1 11 5 integration bmse000651 1 12 3 integration bmse000651 1 13 3 integration bmse000651 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 4.022 s bmse000651 1 2 1 3.865 s bmse000651 1 3 1 3.729 d bmse000651 1 4 1 3.455 m bmse000651 1 5 1 2.372 t bmse000651 1 6 1 2.147 m bmse000651 1 7 1 1.909 m bmse000651 1 8 1 1.639 m bmse000651 1 9 1 1.457 m bmse000651 1 10 1 1.244 m bmse000651 1 11 1 1.01 m bmse000651 1 12 1 0.885 s bmse000651 1 13 1 0.683 s bmse000651 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_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 4.022 1 1 1 H70 bmse000651 1 2 1 3.865 1 1 1 H69 bmse000651 1 3 1 3.729 1 1 1 H61 bmse000651 1 3 1 3.729 1 1 1 H62 bmse000651 1 4 1 3.455 1 1 1 H65 bmse000651 1 5 1 2.372 1 1 1 H49 bmse000651 1 5 1 2.372 1 1 1 H50 bmse000651 1 6 1 2.147 1 1 1 H67 bmse000651 1 6 1 2.147 1 1 1 H71 bmse000651 1 6 1 2.147 1 1 1 H68 bmse000651 1 6 1 2.147 1 1 1 H66 bmse000651 1 6 1 2.147 1 1 1 H59 bmse000651 1 6 1 2.147 1 1 1 H60 bmse000651 1 6 1 2.147 1 1 1 H64 bmse000651 1 6 1 2.147 1 1 1 H47 bmse000651 1 6 1 2.147 1 1 1 H48 bmse000651 1 6 1 2.147 1 1 1 H45 bmse000651 1 6 1 2.147 1 1 1 H46 bmse000651 1 6 1 2.147 1 1 1 H57 bmse000651 1 6 1 2.147 1 1 1 H58 bmse000651 1 6 1 2.147 1 1 1 H53 bmse000651 1 6 1 2.147 1 1 1 H54 bmse000651 1 6 1 2.147 1 1 1 H63 bmse000651 1 6 1 2.147 1 1 1 H55 bmse000651 1 6 1 2.147 1 1 1 H56 bmse000651 1 6 1 2.147 1 1 1 H51 bmse000651 1 6 1 2.147 1 1 1 H52 bmse000651 1 6 1 2.147 1 1 1 H43 bmse000651 1 6 1 2.147 1 1 1 H44 bmse000651 1 6 1 2.147 1 1 1 H49 bmse000651 1 6 1 2.147 1 1 1 H50 bmse000651 1 7 1 1.909 1 1 1 H67 bmse000651 1 7 1 1.909 1 1 1 H71 bmse000651 1 7 1 1.909 1 1 1 H68 bmse000651 1 7 1 1.909 1 1 1 H66 bmse000651 1 7 1 1.909 1 1 1 H59 bmse000651 1 7 1 1.909 1 1 1 H60 bmse000651 1 7 1 1.909 1 1 1 H64 bmse000651 1 7 1 1.909 1 1 1 H47 bmse000651 1 7 1 1.909 1 1 1 H48 bmse000651 1 7 1 1.909 1 1 1 H45 bmse000651 1 7 1 1.909 1 1 1 H46 bmse000651 1 7 1 1.909 1 1 1 H57 bmse000651 1 7 1 1.909 1 1 1 H58 bmse000651 1 7 1 1.909 1 1 1 H53 bmse000651 1 7 1 1.909 1 1 1 H54 bmse000651 1 7 1 1.909 1 1 1 H63 bmse000651 1 7 1 1.909 1 1 1 H55 bmse000651 1 7 1 1.909 1 1 1 H56 bmse000651 1 7 1 1.909 1 1 1 H51 bmse000651 1 7 1 1.909 1 1 1 H52 bmse000651 1 7 1 1.909 1 1 1 H43 bmse000651 1 7 1 1.909 1 1 1 H44 bmse000651 1 7 1 1.909 1 1 1 H49 bmse000651 1 7 1 1.909 1 1 1 H50 bmse000651 1 8 1 1.639 1 1 1 H67 bmse000651 1 8 1 1.639 1 1 1 H71 bmse000651 1 8 1 1.639 1 1 1 H68 bmse000651 1 8 1 1.639 1 1 1 H66 bmse000651 1 8 1 1.639 1 1 1 H59 bmse000651 1 8 1 1.639 1 1 1 H60 bmse000651 1 8 1 1.639 1 1 1 H64 bmse000651 1 8 1 1.639 1 1 1 H47 bmse000651 1 8 1 1.639 1 1 1 H48 bmse000651 1 8 1 1.639 1 1 1 H45 bmse000651 1 8 1 1.639 1 1 1 H46 bmse000651 1 8 1 1.639 1 1 1 H57 bmse000651 1 8 1 1.639 1 1 1 H58 bmse000651 1 8 1 1.639 1 1 1 H53 bmse000651 1 8 1 1.639 1 1 1 H54 bmse000651 1 8 1 1.639 1 1 1 H63 bmse000651 1 8 1 1.639 1 1 1 H55 bmse000651 1 8 1 1.639 1 1 1 H56 bmse000651 1 8 1 1.639 1 1 1 H51 bmse000651 1 8 1 1.639 1 1 1 H52 bmse000651 1 8 1 1.639 1 1 1 H43 bmse000651 1 8 1 1.639 1 1 1 H44 bmse000651 1 8 1 1.639 1 1 1 H49 bmse000651 1 8 1 1.639 1 1 1 H50 bmse000651 1 9 1 1.457 1 1 1 H67 bmse000651 1 9 1 1.457 1 1 1 H71 bmse000651 1 9 1 1.457 1 1 1 H68 bmse000651 1 9 1 1.457 1 1 1 H66 bmse000651 1 9 1 1.457 1 1 1 H59 bmse000651 1 9 1 1.457 1 1 1 H60 bmse000651 1 9 1 1.457 1 1 1 H64 bmse000651 1 9 1 1.457 1 1 1 H47 bmse000651 1 9 1 1.457 1 1 1 H48 bmse000651 1 9 1 1.457 1 1 1 H45 bmse000651 1 9 1 1.457 1 1 1 H46 bmse000651 1 9 1 1.457 1 1 1 H57 bmse000651 1 9 1 1.457 1 1 1 H58 bmse000651 1 9 1 1.457 1 1 1 H53 bmse000651 1 9 1 1.457 1 1 1 H54 bmse000651 1 9 1 1.457 1 1 1 H63 bmse000651 1 9 1 1.457 1 1 1 H55 bmse000651 1 9 1 1.457 1 1 1 H56 bmse000651 1 9 1 1.457 1 1 1 H51 bmse000651 1 9 1 1.457 1 1 1 H52 bmse000651 1 9 1 1.457 1 1 1 H43 bmse000651 1 9 1 1.457 1 1 1 H44 bmse000651 1 9 1 1.457 1 1 1 H49 bmse000651 1 9 1 1.457 1 1 1 H50 bmse000651 1 10 1 1.244 1 1 1 H45 bmse000651 1 10 1 1.244 1 1 1 H46 bmse000651 1 11 1 1.01 1 1 1 H34 bmse000651 1 11 1 1.01 1 1 1 H35 bmse000651 1 11 1 1.01 1 1 1 H36 bmse000651 1 11 1 1.01 1 1 1 H47 bmse000651 1 11 1 1.01 1 1 1 H48 bmse000651 1 11 1 1.01 1 1 1 H57 bmse000651 1 11 1 1.01 1 1 1 H58 bmse000651 1 12 1 0.885 1 1 1 H37 bmse000651 1 12 1 0.885 1 1 1 H39 bmse000651 1 12 1 0.885 1 1 1 H38 bmse000651 1 13 1 0.683 1 1 1 H40 bmse000651 1 13 1 0.683 1 1 1 H42 bmse000651 1 13 1 0.683 1 1 1 H41 bmse000651 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000651 1 2 bmse000651 1 3 bmse000651 1 4 bmse000651 1 5 bmse000651 1 6 bmse000651 1 7 bmse000651 1 8 bmse000651 1 9 bmse000651 1 10 bmse000651 1 11 bmse000651 1 12 bmse000651 1 13 bmse000651 1 14 bmse000651 1 15 bmse000651 1 16 bmse000651 1 17 bmse000651 1 18 bmse000651 1 19 bmse000651 1 20 bmse000651 1 21 bmse000651 1 22 bmse000651 1 23 bmse000651 1 24 bmse000651 1 25 bmse000651 1 26 bmse000651 1 27 bmse000651 1 28 bmse000651 1 29 bmse000651 1 30 bmse000651 1 31 bmse000651 1 32 bmse000651 1 33 bmse000651 1 34 bmse000651 1 35 bmse000651 1 36 bmse000651 1 37 bmse000651 1 38 bmse000651 1 39 bmse000651 1 40 bmse000651 1 41 bmse000651 1 42 bmse000651 1 43 bmse000651 1 44 bmse000651 1 45 bmse000651 1 46 bmse000651 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 -6.868 Height bmse000651 1 2 23.778 Height bmse000651 1 3 21.508 Height bmse000651 1 4 52.397 Height bmse000651 1 5 47.696 Height bmse000651 1 6 10.206 Height bmse000651 1 7 4.991 Height bmse000651 1 8 11.299 Height bmse000651 1 9 7.197 Height bmse000651 1 10 8.866 Height bmse000651 1 11 11.042 Height bmse000651 1 12 10.532 Height bmse000651 1 13 10.474 Height bmse000651 1 14 11.087 Height bmse000651 1 15 8.777 Height bmse000651 1 16 9.216 Height bmse000651 1 17 9.525 Height bmse000651 1 18 9.225 Height bmse000651 1 19 9.926 Height bmse000651 1 20 13.963 Height bmse000651 1 21 11.917 Height bmse000651 1 22 11.766 Height bmse000651 1 23 6.885 Height bmse000651 1 24 15.824 Height bmse000651 1 25 28.228 Height bmse000651 1 26 23.920 Height bmse000651 1 27 23.318 Height bmse000651 1 28 18.422 Height bmse000651 1 29 17.359 Height bmse000651 1 30 12.497 Height bmse000651 1 31 14.435 Height bmse000651 1 32 23.590 Height bmse000651 1 33 14.496 Height bmse000651 1 34 29.372 Height bmse000651 1 35 22.681 Height bmse000651 1 36 8.273 Height bmse000651 1 37 8.224 Height bmse000651 1 38 7.746 Height bmse000651 1 39 8.469 Height bmse000651 1 40 8.356 Height bmse000651 1 41 7.900 Height bmse000651 1 42 64.054 Height bmse000651 1 43 58.063 Height bmse000651 1 44 6.151 Height bmse000651 1 45 93.606 Height bmse000651 1 46 93.075 Height bmse000651 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 4.833 bmse000651 1 2 1 4.020 bmse000651 1 3 1 3.864 bmse000651 1 4 1 3.731 bmse000651 1 5 1 3.723 bmse000651 1 6 1 3.454 bmse000651 1 7 1 2.393 bmse000651 1 8 1 2.370 bmse000651 1 9 1 2.351 bmse000651 1 10 1 2.221 bmse000651 1 11 1 2.201 bmse000651 1 12 1 2.186 bmse000651 1 13 1 2.173 bmse000651 1 14 1 2.160 bmse000651 1 15 1 2.132 bmse000651 1 16 1 2.106 bmse000651 1 17 1 2.082 bmse000651 1 18 1 1.961 bmse000651 1 19 1 1.916 bmse000651 1 20 1 1.887 bmse000651 1 21 1 1.868 bmse000651 1 22 1 1.850 bmse000651 1 23 1 1.828 bmse000651 1 24 1 1.792 bmse000651 1 25 1 1.758 bmse000651 1 26 1 1.730 bmse000651 1 27 1 1.717 bmse000651 1 28 1 1.630 bmse000651 1 29 1 1.591 bmse000651 1 30 1 1.560 bmse000651 1 31 1 1.522 bmse000651 1 32 1 1.499 bmse000651 1 33 1 1.474 bmse000651 1 34 1 1.414 bmse000651 1 35 1 1.390 bmse000651 1 36 1 1.253 bmse000651 1 37 1 1.235 bmse000651 1 38 1 1.079 bmse000651 1 39 1 1.068 bmse000651 1 40 1 1.059 bmse000651 1 41 1 1.046 bmse000651 1 42 1 1.003 bmse000651 1 43 1 0.995 bmse000651 1 44 1 0.947 bmse000651 1 45 1 0.885 bmse000651 1 46 1 0.683 bmse000651 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 bmse000651 _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' 29761.9047619048 bmse000651 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 bmse000651 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 2 2 bmse000651 2 3 bmse000651 2 4 bmse000651 2 5 bmse000651 2 6 bmse000651 2 7 bmse000651 2 8 bmse000651 2 9 bmse000651 2 10 bmse000651 2 11 bmse000651 2 12 bmse000651 2 13 bmse000651 2 14 bmse000651 2 15 bmse000651 2 16 bmse000651 2 17 bmse000651 2 18 bmse000651 2 19 bmse000651 2 20 bmse000651 2 21 bmse000651 2 22 bmse000651 2 23 bmse000651 2 24 bmse000651 2 25 bmse000651 2 26 bmse000651 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 1 179.4893 s bmse000651 2 2 1 179.2109 s bmse000651 2 3 1 75.3708 s bmse000651 2 4 1 73.9878 s bmse000651 2 5 1 70.5406 s bmse000651 2 6 1 48.6503 s bmse000651 2 7 1 48.5411 s bmse000651 2 8 1 45.8081 s bmse000651 2 9 1 43.9256 s bmse000651 2 10 1 43.7549 s bmse000651 2 11 1 42.0126 s bmse000651 2 12 1 40.8229 s bmse000651 2 13 1 37.8389 s bmse000651 2 14 1 37.6237 s bmse000651 2 15 1 36.9649 s bmse000651 2 16 1 36.512 s bmse000651 2 17 1 34.7804 s bmse000651 2 18 1 34.0346 s bmse000651 2 19 1 31.7236 s bmse000651 2 20 1 30.3859 s bmse000651 2 21 1 29.8387 s bmse000651 2 22 1 28.8314 s bmse000651 2 23 1 25.5921 s bmse000651 2 24 1 24.838 s bmse000651 2 25 1 19.2288 s bmse000651 2 26 1 14.7834 s bmse000651 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_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 1 179.4893 1 1 1 C22 bmse000651 2 1 1 179.4893 1 1 1 C23 bmse000651 2 2 1 179.2109 1 1 1 C22 bmse000651 2 2 1 179.2109 1 1 1 C23 bmse000651 2 3 1 75.3708 1 1 1 C21 bmse000651 2 4 1 73.9878 1 1 1 C16 bmse000651 2 5 1 70.5406 1 1 1 C20 bmse000651 2 6 1 48.6503 1 1 1 C25 bmse000651 2 6 1 48.6503 1 1 1 C26 bmse000651 2 7 1 48.5411 1 1 1 C17 bmse000651 2 8 1 45.8081 1 1 1 C13 bmse000651 2 9 1 43.9256 1 1 1 C18 bmse000651 2 10 1 43.7549 1 1 1 C15 bmse000651 2 11 1 42.0126 1 1 1 C24 bmse000651 2 12 1 40.8229 1 1 1 C10 bmse000651 2 13 1 37.8389 1 1 1 C14 bmse000651 2 14 1 37.6237 1 1 1 C11 bmse000651 2 15 1 36.9649 1 1 1 C25 bmse000651 2 15 1 36.9649 1 1 1 C20 bmse000651 2 16 1 36.512 1 1 1 C12 bmse000651 2 16 1 36.512 1 1 1 C9 bmse000651 2 16 1 36.512 1 1 1 C8 bmse000651 2 16 1 36.512 1 1 1 C4 bmse000651 2 17 1 34.7804 1 1 1 C7 bmse000651 2 18 1 34.0346 1 1 1 C12 bmse000651 2 18 1 34.0346 1 1 1 C9 bmse000651 2 18 1 34.0346 1 1 1 C8 bmse000651 2 18 1 34.0346 1 1 1 C4 bmse000651 2 19 1 31.7236 1 1 1 C12 bmse000651 2 19 1 31.7236 1 1 1 C9 bmse000651 2 19 1 31.7236 1 1 1 C8 bmse000651 2 19 1 31.7236 1 1 1 C4 bmse000651 2 20 1 30.3859 1 1 1 C12 bmse000651 2 20 1 30.3859 1 1 1 C9 bmse000651 2 20 1 30.3859 1 1 1 C8 bmse000651 2 20 1 30.3859 1 1 1 C4 bmse000651 2 21 1 29.8387 1 1 1 C5 bmse000651 2 22 1 28.8314 1 1 1 C19 bmse000651 2 23 1 25.5921 1 1 1 C6 bmse000651 2 24 1 24.838 1 1 1 C1 bmse000651 2 25 1 19.2288 1 1 1 C2 bmse000651 2 26 1 14.7834 1 1 1 C3 bmse000651 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000651 2 2 bmse000651 2 3 bmse000651 2 4 bmse000651 2 5 bmse000651 2 6 bmse000651 2 7 bmse000651 2 8 bmse000651 2 9 bmse000651 2 10 bmse000651 2 11 bmse000651 2 12 bmse000651 2 13 bmse000651 2 14 bmse000651 2 15 bmse000651 2 16 bmse000651 2 17 bmse000651 2 18 bmse000651 2 19 bmse000651 2 20 bmse000651 2 21 bmse000651 2 22 bmse000651 2 23 bmse000651 2 24 bmse000651 2 25 bmse000651 2 26 bmse000651 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 58.691 Height bmse000651 2 2 84.652 Height bmse000651 2 3 24.935 Height bmse000651 2 4 30.878 Height bmse000651 2 5 26.250 Height bmse000651 2 6 83.088 Height bmse000651 2 7 37.230 Height bmse000651 2 8 76.442 Height bmse000651 2 9 39.376 Height bmse000651 2 10 33.314 Height bmse000651 2 11 37.961 Height bmse000651 2 12 22.344 Height bmse000651 2 13 41.592 Height bmse000651 2 14 22.672 Height bmse000651 2 15 86.344 Height bmse000651 2 16 24.131 Height bmse000651 2 17 40.407 Height bmse000651 2 18 31.569 Height bmse000651 2 19 23.586 Height bmse000651 2 20 24.780 Height bmse000651 2 21 24.342 Height bmse000651 2 22 39.081 Height bmse000651 2 23 25.202 Height bmse000651 2 24 96.873 Height bmse000651 2 25 97.826 Height bmse000651 2 26 100.350 Height bmse000651 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 1 179.512 bmse000651 2 2 1 179.233 bmse000651 2 3 1 75.393 bmse000651 2 4 1 74.008 bmse000651 2 5 1 70.562 bmse000651 2 6 1 48.664 bmse000651 2 7 1 48.556 bmse000651 2 8 1 45.830 bmse000651 2 9 1 43.945 bmse000651 2 10 1 43.777 bmse000651 2 11 1 42.034 bmse000651 2 12 1 40.844 bmse000651 2 13 1 37.853 bmse000651 2 14 1 37.644 bmse000651 2 15 1 36.979 bmse000651 2 16 1 36.533 bmse000651 2 17 1 34.800 bmse000651 2 18 1 34.057 bmse000651 2 19 1 31.740 bmse000651 2 20 1 30.406 bmse000651 2 21 1 29.853 bmse000651 2 22 1 28.852 bmse000651 2 23 1 25.612 bmse000651 2 24 1 24.854 bmse000651 2 25 1 19.250 bmse000651 2 26 1 14.803 bmse000651 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 bmse000651 _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' 29761.9047619048 bmse000651 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 bmse000651 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 3 2 bmse000651 3 3 bmse000651 3 4 bmse000651 3 5 bmse000651 3 6 bmse000651 3 7 bmse000651 3 8 bmse000651 3 9 bmse000651 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 75.3712 s bmse000651 3 2 1 73.9891 s bmse000651 3 3 1 70.5421 s bmse000651 3 4 1 48.5423 s bmse000651 3 5 1 43.9275 s bmse000651 3 6 1 43.7561 s bmse000651 3 7 1 42.0138 s bmse000651 3 8 1 37.8395 s bmse000651 3 9 1 28.8323 s bmse000651 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_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 75.3712 1 1 1 C21 bmse000651 3 2 1 73.9891 1 1 1 C16 bmse000651 3 3 1 70.5421 1 1 1 C20 bmse000651 3 4 1 48.5423 1 1 1 C17 bmse000651 3 5 1 43.9275 1 1 1 C18 bmse000651 3 6 1 43.7561 1 1 1 C15 bmse000651 3 7 1 42.0138 1 1 1 C24 bmse000651 3 8 1 37.8395 1 1 1 C14 bmse000651 3 9 1 28.8323 1 1 1 C19 bmse000651 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 bmse000651 _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' 29761.9047619048 bmse000651 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 bmse000651 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 4 2 bmse000651 4 3 bmse000651 4 4 bmse000651 4 5 bmse000651 4 6 bmse000651 4 7 bmse000651 4 8 bmse000651 4 9 bmse000651 4 10 bmse000651 4 11 bmse000651 4 12 bmse000651 4 13 bmse000651 4 14 bmse000651 4 15 bmse000651 4 16 bmse000651 4 17 bmse000651 4 18 bmse000651 4 19 bmse000651 4 20 bmse000651 4 21 bmse000651 4 22 bmse000651 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 75.3689 positive s bmse000651 4 2 1 73.9873 positive s bmse000651 4 3 1 70.5402 positive s bmse000651 4 4 1 48.5408 positive s bmse000651 4 5 1 45.8071 negative s bmse000651 4 6 1 43.9262 positive s bmse000651 4 7 1 43.755 positive s bmse000651 4 8 1 42.0121 positive s bmse000651 4 9 1 40.8226 negative s bmse000651 4 10 1 37.838 positive s bmse000651 4 11 1 37.6278 negative s bmse000651 4 12 1 36.5152 negative s bmse000651 4 13 1 34.7787 negative s bmse000651 4 14 1 34.0361 negative s bmse000651 4 15 1 31.725 negative s bmse000651 4 16 1 30.3836 negative s bmse000651 4 17 1 29.8436 negative s bmse000651 4 18 1 28.8316 positive s bmse000651 4 19 1 25.5912 negative s bmse000651 4 20 1 24.8381 positive s bmse000651 4 21 1 19.2266 positive s bmse000651 4 22 1 14.7804 positive s bmse000651 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_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 75.3689 1 1 1 C21 bmse000651 4 2 1 73.9873 1 1 1 C16 bmse000651 4 3 1 70.5402 1 1 1 C20 bmse000651 4 4 1 48.5408 1 1 1 C17 bmse000651 4 5 1 45.8071 1 1 1 C13 bmse000651 4 6 1 43.9262 1 1 1 C18 bmse000651 4 7 1 43.755 1 1 1 C15 bmse000651 4 8 1 42.0121 1 1 1 C24 bmse000651 4 9 1 40.8226 1 1 1 C10 bmse000651 4 10 1 37.838 1 1 1 C14 bmse000651 4 11 1 37.6278 1 1 1 C11 bmse000651 4 12 1 36.5152 1 1 1 C12 bmse000651 4 12 1 36.5152 1 1 1 C9 bmse000651 4 12 1 36.5152 1 1 1 C8 bmse000651 4 12 1 36.5152 1 1 1 C4 bmse000651 4 13 1 34.7787 1 1 1 C7 bmse000651 4 14 1 34.0361 1 1 1 C12 bmse000651 4 14 1 34.0361 1 1 1 C9 bmse000651 4 14 1 34.0361 1 1 1 C8 bmse000651 4 14 1 34.0361 1 1 1 C4 bmse000651 4 15 1 31.725 1 1 1 C12 bmse000651 4 15 1 31.725 1 1 1 C9 bmse000651 4 15 1 31.725 1 1 1 C8 bmse000651 4 15 1 31.725 1 1 1 C4 bmse000651 4 16 1 30.3836 1 1 1 C12 bmse000651 4 16 1 30.3836 1 1 1 C9 bmse000651 4 16 1 30.3836 1 1 1 C8 bmse000651 4 16 1 30.3836 1 1 1 C4 bmse000651 4 17 1 29.8436 1 1 1 C5 bmse000651 4 18 1 28.8316 1 1 1 C19 bmse000651 4 19 1 25.5912 1 1 1 C6 bmse000651 4 20 1 24.8381 1 1 1 C1 bmse000651 4 21 1 19.2266 1 1 1 C2 bmse000651 4 22 1 14.7804 1 1 1 C3 bmse000651 4 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 bmse000651 _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' 6493.50649350649 bmse000651 5 2 C 13 'Full C' 29664.5950108848 bmse000651 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 bmse000651 5 3 $software_3 bmse000651 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 5 2 bmse000651 5 3 bmse000651 5 4 bmse000651 5 5 bmse000651 5 6 bmse000651 5 7 bmse000651 5 8 bmse000651 5 9 bmse000651 5 10 bmse000651 5 11 bmse000651 5 12 bmse000651 5 13 bmse000651 5 14 bmse000651 5 15 bmse000651 5 16 bmse000651 5 17 bmse000651 5 18 bmse000651 5 19 bmse000651 5 20 bmse000651 5 21 bmse000651 5 22 bmse000651 5 23 bmse000651 5 24 bmse000651 5 25 bmse000651 5 26 bmse000651 5 27 bmse000651 5 28 bmse000651 5 29 bmse000651 5 30 bmse000651 5 31 bmse000651 5 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 4.0188 bmse000651 5 1 2 75.406 bmse000651 5 2 1 3.452 bmse000651 5 2 2 73.9762 bmse000651 5 3 1 3.8618 bmse000651 5 3 2 70.5443 bmse000651 5 4 1 1.7653 bmse000651 5 4 2 48.5791 bmse000651 5 5 1 3.7268 bmse000651 5 5 2 45.7577 bmse000651 5 6 1 1.8557 bmse000651 5 6 2 43.963 bmse000651 5 7 1 1.3993 bmse000651 5 7 2 43.7875 bmse000651 5 8 1 1.496 bmse000651 5 8 2 42.0676 bmse000651 5 9 1 2.0914 bmse000651 5 9 2 40.804 bmse000651 5 10 1 1.6985 bmse000651 5 10 2 40.804 bmse000651 5 11 1 1.4233 bmse000651 5 11 2 37.8695 bmse000651 5 12 1 1.7836 bmse000651 5 12 2 37.5858 bmse000651 5 13 1 0.9648 bmse000651 5 13 2 37.5858 bmse000651 5 14 1 1.9009 bmse000651 5 14 2 36.5453 bmse000651 5 15 1 1.5734 bmse000651 5 15 2 36.5453 bmse000651 5 16 1 2.3669 bmse000651 5 16 2 34.8148 bmse000651 5 17 1 2.2079 bmse000651 5 17 2 34.8148 bmse000651 5 18 1 1.7242 bmse000651 5 18 2 34.0851 bmse000651 5 19 1 1.4294 bmse000651 5 19 2 34.0851 bmse000651 5 20 1 1.6409 bmse000651 5 20 2 31.789 bmse000651 5 21 1 1.3737 bmse000651 5 21 2 31.789 bmse000651 5 22 1 1.6112 bmse000651 5 22 2 30.4163 bmse000651 5 23 1 1.506 bmse000651 5 23 2 30.4163 bmse000651 5 24 1 1.9621 bmse000651 5 24 2 29.7661 bmse000651 5 25 1 1.2442 bmse000651 5 25 2 29.7661 bmse000651 5 26 1 2.1541 bmse000651 5 26 2 28.8229 bmse000651 5 27 1 1.7403 bmse000651 5 27 2 25.6014 bmse000651 5 28 1 1.0657 bmse000651 5 28 2 25.6014 bmse000651 5 29 1 0.884 bmse000651 5 29 2 24.8887 bmse000651 5 30 1 0.9988 bmse000651 5 30 2 19.2633 bmse000651 5 31 1 0.682 bmse000651 5 31 2 14.7892 bmse000651 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.0188 1 1 1 H70 ? bmse000651 5 1 2 75.406 1 1 1 C21 ? bmse000651 5 2 1 3.452 1 1 1 H65 ? bmse000651 5 2 2 73.9762 1 1 1 C16 ? bmse000651 5 3 1 3.8618 1 1 1 H69 ? bmse000651 5 3 2 70.5443 1 1 1 C20 ? bmse000651 5 4 1 1.7653 1 1 1 H66 ? bmse000651 5 4 2 48.5791 1 1 1 C17 ? bmse000651 5 5 1 3.7268 1 1 1 H61 ? bmse000651 5 5 1 3.7268 1 1 1 H62 ? bmse000651 5 5 2 45.7577 1 1 1 C13 ? bmse000651 5 6 1 1.8557 1 1 1 H67 ? bmse000651 5 6 2 43.963 1 1 1 C18 ? bmse000651 5 7 1 1.3993 1 1 1 H64 ? bmse000651 5 7 2 43.7875 1 1 1 C15 ? bmse000651 5 8 1 1.496 1 1 1 H71 'Long range coupling with peak(s) to c 9,11' bmse000651 5 8 2 42.0676 1 1 1 C24 'Long range coupling with peak(s) to c 9,11' bmse000651 5 9 1 2.0914 1 1 1 H55 'Long range coupling with peak(s) to c 27' bmse000651 5 9 1 2.0914 1 1 1 H56 'Long range coupling with peak(s) to c 27' bmse000651 5 9 2 40.804 1 1 1 C10 'Long range coupling with peak(s) to c 27' bmse000651 5 10 1 1.6985 1 1 1 H55 ? bmse000651 5 10 1 1.6985 1 1 1 H56 ? bmse000651 5 10 2 40.804 1 1 1 C10 ? bmse000651 5 11 1 1.4233 1 1 1 H63 'Long range coupling with peak(s) to c 29' bmse000651 5 11 2 37.8695 1 1 1 C14 'Long range coupling with peak(s) to c 29' bmse000651 5 12 1 1.7836 1 1 1 H57 ? bmse000651 5 12 1 1.7836 1 1 1 H58 ? bmse000651 5 12 2 37.5858 1 1 1 C11 ? bmse000651 5 13 1 0.9648 1 1 1 H57 ? bmse000651 5 13 1 0.9648 1 1 1 H58 ? bmse000651 5 13 2 37.5858 1 1 1 C11 ? bmse000651 5 14 1 1.9009 1 1 1 H59 ? bmse000651 5 14 1 1.9009 1 1 1 H60 ? bmse000651 5 14 1 1.9009 1 1 1 H53 ? bmse000651 5 14 1 1.9009 1 1 1 H54 ? bmse000651 5 14 1 1.9009 1 1 1 H51 ? bmse000651 5 14 1 1.9009 1 1 1 H52 ? bmse000651 5 14 1 1.9009 1 1 1 H43 ? bmse000651 5 14 1 1.9009 1 1 1 H44 ? bmse000651 5 14 2 36.5453 1 1 1 C12 ? bmse000651 5 14 2 36.5453 1 1 1 C9 ? bmse000651 5 14 2 36.5453 1 1 1 C8 ? bmse000651 5 14 2 36.5453 1 1 1 C4 ? bmse000651 5 15 1 1.5734 1 1 1 H59 ? bmse000651 5 15 1 1.5734 1 1 1 H60 ? bmse000651 5 15 1 1.5734 1 1 1 H53 ? bmse000651 5 15 1 1.5734 1 1 1 H54 ? bmse000651 5 15 1 1.5734 1 1 1 H51 ? bmse000651 5 15 1 1.5734 1 1 1 H52 ? bmse000651 5 15 1 1.5734 1 1 1 H43 ? bmse000651 5 15 1 1.5734 1 1 1 H44 ? bmse000651 5 15 2 36.5453 1 1 1 C12 ? bmse000651 5 15 2 36.5453 1 1 1 C9 ? bmse000651 5 15 2 36.5453 1 1 1 C8 ? bmse000651 5 15 2 36.5453 1 1 1 C4 ? bmse000651 5 16 1 2.3669 1 1 1 H49 ? bmse000651 5 16 1 2.3669 1 1 1 H50 ? bmse000651 5 16 2 34.8148 1 1 1 C7 ? bmse000651 5 17 1 2.2079 1 1 1 H49 ? bmse000651 5 17 1 2.2079 1 1 1 H50 ? bmse000651 5 17 2 34.8148 1 1 1 C7 ? bmse000651 5 18 1 1.7242 1 1 1 H59 ? bmse000651 5 18 1 1.7242 1 1 1 H60 ? bmse000651 5 18 1 1.7242 1 1 1 H53 ? bmse000651 5 18 1 1.7242 1 1 1 H54 ? bmse000651 5 18 1 1.7242 1 1 1 H51 ? bmse000651 5 18 1 1.7242 1 1 1 H52 ? bmse000651 5 18 1 1.7242 1 1 1 H43 ? bmse000651 5 18 1 1.7242 1 1 1 H44 ? bmse000651 5 18 2 34.0851 1 1 1 C12 ? bmse000651 5 18 2 34.0851 1 1 1 C9 ? bmse000651 5 18 2 34.0851 1 1 1 C8 ? bmse000651 5 18 2 34.0851 1 1 1 C4 ? bmse000651 5 19 1 1.4294 1 1 1 H59 ? bmse000651 5 19 1 1.4294 1 1 1 H60 ? bmse000651 5 19 1 1.4294 1 1 1 H53 ? bmse000651 5 19 1 1.4294 1 1 1 H54 ? bmse000651 5 19 1 1.4294 1 1 1 H51 ? bmse000651 5 19 1 1.4294 1 1 1 H52 ? bmse000651 5 19 1 1.4294 1 1 1 H43 ? bmse000651 5 19 1 1.4294 1 1 1 H44 ? bmse000651 5 19 2 34.0851 1 1 1 C12 ? bmse000651 5 19 2 34.0851 1 1 1 C9 ? bmse000651 5 19 2 34.0851 1 1 1 C8 ? bmse000651 5 19 2 34.0851 1 1 1 C4 ? bmse000651 5 20 1 1.6409 1 1 1 H59 ? bmse000651 5 20 1 1.6409 1 1 1 H60 ? bmse000651 5 20 1 1.6409 1 1 1 H53 ? bmse000651 5 20 1 1.6409 1 1 1 H54 ? bmse000651 5 20 1 1.6409 1 1 1 H51 ? bmse000651 5 20 1 1.6409 1 1 1 H52 ? bmse000651 5 20 1 1.6409 1 1 1 H43 ? bmse000651 5 20 1 1.6409 1 1 1 H44 ? bmse000651 5 20 2 31.789 1 1 1 C12 ? bmse000651 5 20 2 31.789 1 1 1 C9 ? bmse000651 5 20 2 31.789 1 1 1 C8 ? bmse000651 5 20 2 31.789 1 1 1 C4 ? bmse000651 5 21 1 1.3737 1 1 1 H59 ? bmse000651 5 21 1 1.3737 1 1 1 H60 ? bmse000651 5 21 1 1.3737 1 1 1 H53 ? bmse000651 5 21 1 1.3737 1 1 1 H54 ? bmse000651 5 21 1 1.3737 1 1 1 H51 ? bmse000651 5 21 1 1.3737 1 1 1 H52 ? bmse000651 5 21 1 1.3737 1 1 1 H43 ? bmse000651 5 21 1 1.3737 1 1 1 H44 ? bmse000651 5 21 2 31.789 1 1 1 C12 ? bmse000651 5 21 2 31.789 1 1 1 C9 ? bmse000651 5 21 2 31.789 1 1 1 C8 ? bmse000651 5 21 2 31.789 1 1 1 C4 ? bmse000651 5 22 1 1.6112 1 1 1 H59 ? bmse000651 5 22 1 1.6112 1 1 1 H60 ? bmse000651 5 22 1 1.6112 1 1 1 H53 ? bmse000651 5 22 1 1.6112 1 1 1 H54 ? bmse000651 5 22 1 1.6112 1 1 1 H51 ? bmse000651 5 22 1 1.6112 1 1 1 H52 ? bmse000651 5 22 1 1.6112 1 1 1 H43 ? bmse000651 5 22 1 1.6112 1 1 1 H44 ? bmse000651 5 22 2 30.4163 1 1 1 C12 ? bmse000651 5 22 2 30.4163 1 1 1 C9 ? bmse000651 5 22 2 30.4163 1 1 1 C8 ? bmse000651 5 22 2 30.4163 1 1 1 C4 ? bmse000651 5 23 1 1.506 1 1 1 H59 ? bmse000651 5 23 1 1.506 1 1 1 H60 ? bmse000651 5 23 1 1.506 1 1 1 H53 ? bmse000651 5 23 1 1.506 1 1 1 H54 ? bmse000651 5 23 1 1.506 1 1 1 H51 ? bmse000651 5 23 1 1.506 1 1 1 H52 ? bmse000651 5 23 1 1.506 1 1 1 H43 ? bmse000651 5 23 1 1.506 1 1 1 H44 ? bmse000651 5 23 2 30.4163 1 1 1 C12 ? bmse000651 5 23 2 30.4163 1 1 1 C9 ? bmse000651 5 23 2 30.4163 1 1 1 C8 ? bmse000651 5 23 2 30.4163 1 1 1 C4 ? bmse000651 5 24 1 1.9621 1 1 1 H45 'Long range coupling with peak(s) to c 13' bmse000651 5 24 1 1.9621 1 1 1 H46 'Long range coupling with peak(s) to c 13' bmse000651 5 24 2 29.7661 1 1 1 C5 'Long range coupling with peak(s) to c 13' bmse000651 5 25 1 1.2442 1 1 1 H45 ? bmse000651 5 25 1 1.2442 1 1 1 H46 ? bmse000651 5 25 2 29.7661 1 1 1 C5 ? bmse000651 5 26 1 2.1541 1 1 1 H68 ? bmse000651 5 26 2 28.8229 1 1 1 C19 ? bmse000651 5 27 1 1.7403 1 1 1 H47 'Long range coupling with peak(s) to c 19' bmse000651 5 27 1 1.7403 1 1 1 H48 'Long range coupling with peak(s) to c 19' bmse000651 5 27 2 25.6014 1 1 1 C6 'Long range coupling with peak(s) to c 19' bmse000651 5 28 1 1.0657 1 1 1 H47 ? bmse000651 5 28 1 1.0657 1 1 1 H48 ? bmse000651 5 28 2 25.6014 1 1 1 C6 ? bmse000651 5 29 1 0.884 1 1 1 H37 ? bmse000651 5 29 1 0.884 1 1 1 H39 ? bmse000651 5 29 1 0.884 1 1 1 H38 ? bmse000651 5 29 2 24.8887 1 1 1 C2 ? bmse000651 5 30 1 0.9988 1 1 1 H34 ? bmse000651 5 30 1 0.9988 1 1 1 H35 ? bmse000651 5 30 1 0.9988 1 1 1 H36 ? bmse000651 5 30 2 19.2633 1 1 1 C1 ? bmse000651 5 31 1 0.682 1 1 1 H40 ? bmse000651 5 31 1 0.682 1 1 1 H42 ? bmse000651 5 31 1 0.682 1 1 1 H41 ? bmse000651 5 31 2 14.7892 1 1 1 C3 ? bmse000651 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000651 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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' 6493.50649350649 bmse000651 6 2 C 13 'Full C' 29664.5950108848 bmse000651 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 bmse000651 6 3 $software_3 bmse000651 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000651 6 2 bmse000651 6 3 bmse000651 6 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 0.686 bmse000651 6 1 2 75.561 bmse000651 6 2 1 0.686 bmse000651 6 2 2 48.643 bmse000651 6 3 1 0.686 bmse000651 6 3 2 44.002 bmse000651 6 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_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 0.686 1 1 1 H40 bmse000651 6 1 1 0.686 1 1 1 H42 bmse000651 6 1 1 0.686 1 1 1 H41 bmse000651 6 1 2 75.561 1 1 1 C21 bmse000651 6 2 1 0.686 1 1 1 H40 bmse000651 6 2 1 0.686 1 1 1 H42 bmse000651 6 2 1 0.686 1 1 1 H41 bmse000651 6 2 2 48.643 1 1 1 C17 bmse000651 6 3 1 0.686 1 1 1 H40 bmse000651 6 3 1 0.686 1 1 1 H42 bmse000651 6 3 1 0.686 1 1 1 H41 bmse000651 6 3 2 44.002 1 1 1 C18 bmse000651 6 stop_ save_