data_bmse000833 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000833 _Entry.Title deoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2011-10-20 _Entry.Accession_date 2011-10-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000833 _Entry.BMRB_internal_directory_name deoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000833 2 Mark Anderson E. bmse000833 3 John Markley L. bmse000833 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000833 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000833 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000833 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 86 bmse000833 '1H chemical shifts' 81 bmse000833 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 . . 2011-10-27 2011-10-20 original BMRB 'Original spectra from MMC' bmse000833 2 . . 2011-11-03 2011-10-20 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000833 3 . . 2011-12-14 2011-10-20 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000833 4 . . 2011-12-16 2011-10-20 update BMRB 'Standardized solvent' bmse000833 5 . . 2012-06-13 2011-10-20 update BMRB 'Updating transitions; fixed peak description' bmse000833 6 . . 2012-07-24 2011-10-20 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000833 7 . . 2012-09-13 2011-10-20 update BMRB 'Added PubChem SID 126596873 to database loop' bmse000833 8 . . 2012-09-18 2011-10-20 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000833 9 . . 2012-09-18 2011-10-20 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000833 10 . . 2012-10-17 2011-10-20 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000833 11 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000833 12 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000833 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000833 _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. bmse000833 1 2 T. Barrett T. ? bmse000833 1 3 D. Benson D. A. bmse000833 1 4 S. Bryant S. H. bmse000833 1 5 K. Canese K. ? bmse000833 1 6 V. Chetvenin V. ? bmse000833 1 7 D. Church D. M. bmse000833 1 8 M. DiCuccio M. ? bmse000833 1 9 R. Edgar R. ? bmse000833 1 10 S. Federhen S. ? bmse000833 1 11 L. Geer L. Y. bmse000833 1 12 W. Helmberg W. ? bmse000833 1 13 Y. Kapustin Y. ? bmse000833 1 14 D. Kenton D. L. bmse000833 1 15 O. Khovayko O. ? bmse000833 1 16 D. Lipman D. J. bmse000833 1 17 T. Madden T. L. bmse000833 1 18 D. Maglott D. R. bmse000833 1 19 J. Ostell J. ? bmse000833 1 20 K. Pruitt K. D. bmse000833 1 21 G. Schuler G. D. bmse000833 1 22 L. Schriml L. M. bmse000833 1 23 E. Sequeira E. ? bmse000833 1 24 S. Sherry S. T. bmse000833 1 25 K. Sirotkin K. ? bmse000833 1 26 A. Souvorov A. ? bmse000833 1 27 G. Starchenko G. ? bmse000833 1 28 T. Suzek T. O. bmse000833 1 29 R. Tatusov R. ? bmse000833 1 30 T. Tatusova T. A. bmse000833 1 31 L. Bagner L. ? bmse000833 1 32 E. Yaschenko E. ? bmse000833 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000833 _Assembly.ID 1 _Assembly.Name 'deoxycholic 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 'deoxycholic acid' 1 $deoxycholic-acid yes native no no bmse000833 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_deoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode deoxycholic-acid _Entity.Entry_ID bmse000833 _Entity.ID 1 _Entity.Name 'deoxycholic 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 bmse000833 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 bmse000833 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $deoxycholic-acid 'not applicable' bmse000833 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 bmse000833 _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 $deoxycholic-acid 'chemical synthesis' bmse000833 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 bmse000833 _Chem_comp.ID 1 _Chem_comp.Name 'deoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000833 _Chem_comp.InChI_code InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C 416.3731758796 _Chem_comp.Formula_mono_iso_wt_15N 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.3731758796 _Chem_comp.Image_file_name bmse000833.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000833.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 'Deoxycholic acid' synonym bmse000833 1 '3-Hydroxy-polydeoxycholic acid' synonym bmse000833 1 'Desoxycholic acid' synonym bmse000833 1 3alpha-Hydroxy-polydeoxycholate synonym bmse000833 1 Desoxycholsaeure synonym bmse000833 1 '7alpha-deoxycholic acid' synonym bmse000833 1 Deoxycholate synonym bmse000833 1 3alpha,12alpha-Dihydroxy-5beta-cholanate synonym bmse000833 1 '7-Deoxycholic acid' synonym bmse000833 1 '3alpha,12alpha-Dihydroxy-5beta-cholanic acid' synonym bmse000833 1 '3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid' synonym bmse000833 1 DHO synonym bmse000833 1 '(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid' synonym bmse000833 1 'Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-, homopolymer' synonym bmse000833 1 '(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid' synonym bmse000833 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/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ; INCHI na na bmse000833 1 InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHI ALATIS 3.003 bmse000833 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 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000833 1 ; (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000833 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)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C bmse000833 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C bmse000833 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 O26 O 7.0628 1.2008 1 bmse000833 1 O25 O 2.5357 -3.3515 2 bmse000833 1 O27 O 11.7640 3.2695 3 bmse000833 1 O28 O 12.1212 1.5747 4 bmse000833 1 C24 C 7.9288 -0.2992 5 bmse000833 1 C19 C 7.9288 -1.2992 6 bmse000833 1 C17 C 7.0628 -1.7992 7 bmse000833 1 C20 C 6.1968 -1.2992 8 bmse000833 1 C23 C 5.2868 -1.8060 9 bmse000833 1 C18 C 8.8750 0.0055 10 bmse000833 1 C21 C 7.0628 0.2008 11 bmse000833 1 C13 C 6.1968 -0.2992 12 bmse000833 1 C15 C 5.2787 -2.8476 13 bmse000833 1 C8 C 8.8750 -1.6039 14 bmse000833 1 C6 C 7.0789 -2.8407 15 bmse000833 1 C7 C 9.4586 -0.7992 16 bmse000833 1 C5 C 6.1808 -3.3685 17 bmse000833 1 C11 C 4.3599 -1.2420 18 bmse000833 1 C3 C 7.9288 0.7008 19 bmse000833 1 C14 C 9.1857 0.9560 20 bmse000833 1 C12 C 4.3433 -3.3974 21 bmse000833 1 C2 C 5.2945 -0.8061 22 bmse000833 1 C10 C 3.4120 -1.7699 23 bmse000833 1 C16 C 3.4037 -2.8549 24 bmse000833 1 C4 C 10.1642 1.1623 25 bmse000833 1 C1 C 8.5179 1.7004 26 bmse000833 1 C9 C 10.4749 2.1128 27 bmse000833 1 C22 C 11.4534 2.3190 28 bmse000833 1 H63 H 8.0188 -2.1444 29 bmse000833 1 H61 H 7.8022 -2.2185 30 bmse000833 1 H64 H 6.9329 -0.8742 31 bmse000833 1 H62 H 9.7148 0.1374 32 bmse000833 1 H65 H 7.5997 0.5108 33 bmse000833 1 H56 H 5.9847 0.2834 34 bmse000833 1 H57 H 5.5862 -0.4069 35 bmse000833 1 H59 H 5.2820 -3.6976 36 bmse000833 1 H46 H 8.6240 -2.1708 37 bmse000833 1 H47 H 9.4124 -1.9132 38 bmse000833 1 H42 H 7.2969 -3.4211 39 bmse000833 1 H43 H 7.6880 -2.7252 40 bmse000833 1 H44 H 9.9195 -1.2139 41 bmse000833 1 H45 H 9.9195 -0.3845 42 bmse000833 1 H40 H 5.7835 -3.8444 43 bmse000833 1 H41 H 6.5818 -3.8414 44 bmse000833 1 H52 H 4.7681 -0.7753 45 bmse000833 1 H53 H 3.9700 -0.7599 46 bmse000833 1 H35 H 8.5488 0.7008 47 bmse000833 1 H37 H 7.9288 1.3208 48 bmse000833 1 H36 H 7.3088 0.7008 49 bmse000833 1 H58 H 9.3783 1.5454 50 bmse000833 1 H54 H 3.9460 -3.8734 51 bmse000833 1 H55 H 4.7443 -3.8703 52 bmse000833 1 H32 H 5.9145 -0.8109 53 bmse000833 1 H34 H 5.2993 -0.1861 54 bmse000833 1 H33 H 4.6745 -0.8013 55 bmse000833 1 H50 H 3.2075 -1.1846 56 bmse000833 1 H51 H 2.8004 -1.8713 57 bmse000833 1 H60 H 3.4025 -3.4749 58 bmse000833 1 H67 H 6.5259 1.5108 59 bmse000833 1 H38 H 10.1848 0.5426 60 bmse000833 1 H39 H 10.7780 1.0749 61 bmse000833 1 H29 H 8.9793 2.1144 62 bmse000833 1 H30 H 8.1038 2.1618 63 bmse000833 1 H31 H 8.0564 1.2863 64 bmse000833 1 H66 H 2.0000 -3.0395 65 bmse000833 1 H48 H 10.4543 2.7324 66 bmse000833 1 H49 H 9.8611 2.2001 67 bmse000833 1 H68 H 12.3707 3.3974 68 bmse000833 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000833 1 O25 O2 BMRB bmse000833 1 O27 O3 BMRB bmse000833 1 O28 O4 BMRB bmse000833 1 C24 C5 BMRB bmse000833 1 C19 C6 BMRB bmse000833 1 C17 C7 BMRB bmse000833 1 C20 C8 BMRB bmse000833 1 C23 C9 BMRB bmse000833 1 C18 C10 BMRB bmse000833 1 C21 C11 BMRB bmse000833 1 C13 C12 BMRB bmse000833 1 C15 C13 BMRB bmse000833 1 C8 C14 BMRB bmse000833 1 C6 C15 BMRB bmse000833 1 C7 C16 BMRB bmse000833 1 C5 C17 BMRB bmse000833 1 C11 C18 BMRB bmse000833 1 C3 C19 BMRB bmse000833 1 C14 C20 BMRB bmse000833 1 C12 C21 BMRB bmse000833 1 C2 C22 BMRB bmse000833 1 C10 C23 BMRB bmse000833 1 C16 C24 BMRB bmse000833 1 C4 C25 BMRB bmse000833 1 C1 C26 BMRB bmse000833 1 C9 C27 BMRB bmse000833 1 C22 C28 BMRB bmse000833 1 H63 H29 BMRB bmse000833 1 H61 H30 BMRB bmse000833 1 H64 H31 BMRB bmse000833 1 H62 H32 BMRB bmse000833 1 H65 H33 BMRB bmse000833 1 H56 H34 BMRB bmse000833 1 H57 H35 BMRB bmse000833 1 H59 H36 BMRB bmse000833 1 H46 H37 BMRB bmse000833 1 H47 H38 BMRB bmse000833 1 H42 H39 BMRB bmse000833 1 H43 H40 BMRB bmse000833 1 H44 H41 BMRB bmse000833 1 H45 H42 BMRB bmse000833 1 H40 H43 BMRB bmse000833 1 H41 H44 BMRB bmse000833 1 H52 H45 BMRB bmse000833 1 H53 H46 BMRB bmse000833 1 H35 H47 BMRB bmse000833 1 H37 H48 BMRB bmse000833 1 H36 H49 BMRB bmse000833 1 H58 H50 BMRB bmse000833 1 H54 H51 BMRB bmse000833 1 H55 H52 BMRB bmse000833 1 H32 H53 BMRB bmse000833 1 H34 H54 BMRB bmse000833 1 H33 H55 BMRB bmse000833 1 H50 H56 BMRB bmse000833 1 H51 H57 BMRB bmse000833 1 H60 H58 BMRB bmse000833 1 H67 H59 BMRB bmse000833 1 H38 H60 BMRB bmse000833 1 H39 H61 BMRB bmse000833 1 H29 H62 BMRB bmse000833 1 H30 H63 BMRB bmse000833 1 H31 H64 BMRB bmse000833 1 H66 H65 BMRB bmse000833 1 H48 H66 BMRB bmse000833 1 H49 H67 BMRB bmse000833 1 H68 H68 BMRB bmse000833 1 O26 O26 ALATIS bmse000833 1 O25 O25 ALATIS bmse000833 1 O27 O27 ALATIS bmse000833 1 O28 O28 ALATIS bmse000833 1 C24 C24 ALATIS bmse000833 1 C19 C19 ALATIS bmse000833 1 C17 C17 ALATIS bmse000833 1 C20 C20 ALATIS bmse000833 1 C23 C23 ALATIS bmse000833 1 C18 C18 ALATIS bmse000833 1 C21 C21 ALATIS bmse000833 1 C13 C13 ALATIS bmse000833 1 C15 C15 ALATIS bmse000833 1 C8 C8 ALATIS bmse000833 1 C6 C6 ALATIS bmse000833 1 C7 C7 ALATIS bmse000833 1 C5 C5 ALATIS bmse000833 1 C11 C11 ALATIS bmse000833 1 C3 C3 ALATIS bmse000833 1 C14 C14 ALATIS bmse000833 1 C12 C12 ALATIS bmse000833 1 C2 C2 ALATIS bmse000833 1 C10 C10 ALATIS bmse000833 1 C16 C16 ALATIS bmse000833 1 C4 C4 ALATIS bmse000833 1 C1 C1 ALATIS bmse000833 1 C9 C9 ALATIS bmse000833 1 C22 C22 ALATIS bmse000833 1 H63 H63 ALATIS bmse000833 1 H61 H61 ALATIS bmse000833 1 H64 H64 ALATIS bmse000833 1 H62 H62 ALATIS bmse000833 1 H65 H65 ALATIS bmse000833 1 H56 H56 ALATIS bmse000833 1 H57 H57 ALATIS bmse000833 1 H59 H59 ALATIS bmse000833 1 H46 H46 ALATIS bmse000833 1 H47 H47 ALATIS bmse000833 1 H42 H42 ALATIS bmse000833 1 H43 H43 ALATIS bmse000833 1 H44 H44 ALATIS bmse000833 1 H45 H45 ALATIS bmse000833 1 H40 H40 ALATIS bmse000833 1 H41 H41 ALATIS bmse000833 1 H52 H52 ALATIS bmse000833 1 H53 H53 ALATIS bmse000833 1 H35 H35 ALATIS bmse000833 1 H37 H37 ALATIS bmse000833 1 H36 H36 ALATIS bmse000833 1 H58 H58 ALATIS bmse000833 1 H54 H54 ALATIS bmse000833 1 H55 H55 ALATIS bmse000833 1 H32 H32 ALATIS bmse000833 1 H34 H34 ALATIS bmse000833 1 H33 H33 ALATIS bmse000833 1 H50 H50 ALATIS bmse000833 1 H51 H51 ALATIS bmse000833 1 H60 H60 ALATIS bmse000833 1 H67 H67 ALATIS bmse000833 1 H38 H38 ALATIS bmse000833 1 H39 H39 ALATIS bmse000833 1 H29 H29 ALATIS bmse000833 1 H30 H30 ALATIS bmse000833 1 H31 H31 ALATIS bmse000833 1 H66 H66 ALATIS bmse000833 1 H48 H48 ALATIS bmse000833 1 H49 H49 ALATIS bmse000833 1 H68 H68 ALATIS bmse000833 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 O26 bmse000833 1 2 covalent SING O26 H67 bmse000833 1 3 covalent SING C16 O25 bmse000833 1 4 covalent SING O25 H66 bmse000833 1 5 covalent SING O27 C22 bmse000833 1 6 covalent SING O27 H68 bmse000833 1 7 covalent DOUB O28 C22 bmse000833 1 8 covalent SING C24 C19 bmse000833 1 9 covalent SING C24 C18 bmse000833 1 10 covalent SING C24 C21 bmse000833 1 11 covalent SING C24 C3 bmse000833 1 12 covalent SING C19 C17 bmse000833 1 13 covalent SING C19 C8 bmse000833 1 14 covalent SING C19 H63 bmse000833 1 15 covalent SING C17 C20 bmse000833 1 16 covalent SING C17 C6 bmse000833 1 17 covalent SING C17 H61 bmse000833 1 18 covalent SING C20 C23 bmse000833 1 19 covalent SING C20 C13 bmse000833 1 20 covalent SING C20 H64 bmse000833 1 21 covalent SING C23 C15 bmse000833 1 22 covalent SING C23 C11 bmse000833 1 23 covalent SING C23 C2 bmse000833 1 24 covalent SING C18 C7 bmse000833 1 25 covalent SING C18 C14 bmse000833 1 26 covalent SING C18 H62 bmse000833 1 27 covalent SING C21 C13 bmse000833 1 28 covalent SING C21 H65 bmse000833 1 29 covalent SING C13 H56 bmse000833 1 30 covalent SING C13 H57 bmse000833 1 31 covalent SING C15 C5 bmse000833 1 32 covalent SING C15 C12 bmse000833 1 33 covalent SING C15 H59 bmse000833 1 34 covalent SING C8 C7 bmse000833 1 35 covalent SING C8 H46 bmse000833 1 36 covalent SING C8 H47 bmse000833 1 37 covalent SING C6 C5 bmse000833 1 38 covalent SING C6 H42 bmse000833 1 39 covalent SING C6 H43 bmse000833 1 40 covalent SING C7 H44 bmse000833 1 41 covalent SING C7 H45 bmse000833 1 42 covalent SING C5 H40 bmse000833 1 43 covalent SING C5 H41 bmse000833 1 44 covalent SING C11 C10 bmse000833 1 45 covalent SING C11 H52 bmse000833 1 46 covalent SING C11 H53 bmse000833 1 47 covalent SING C3 H35 bmse000833 1 48 covalent SING C3 H37 bmse000833 1 49 covalent SING C3 H36 bmse000833 1 50 covalent SING C14 C4 bmse000833 1 51 covalent SING C14 C1 bmse000833 1 52 covalent SING C14 H58 bmse000833 1 53 covalent SING C12 C16 bmse000833 1 54 covalent SING C12 H54 bmse000833 1 55 covalent SING C12 H55 bmse000833 1 56 covalent SING C2 H32 bmse000833 1 57 covalent SING C2 H34 bmse000833 1 58 covalent SING C2 H33 bmse000833 1 59 covalent SING C10 C16 bmse000833 1 60 covalent SING C10 H50 bmse000833 1 61 covalent SING C10 H51 bmse000833 1 62 covalent SING C16 H60 bmse000833 1 63 covalent SING C4 C9 bmse000833 1 64 covalent SING C4 H38 bmse000833 1 65 covalent SING C4 H39 bmse000833 1 66 covalent SING C1 H29 bmse000833 1 67 covalent SING C1 H30 bmse000833 1 68 covalent SING C1 H31 bmse000833 1 69 covalent SING C9 C22 bmse000833 1 70 covalent SING C9 H48 bmse000833 1 71 covalent SING C9 H49 bmse000833 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 126596873 sid 'deoxycholic acid' 'matching entry' bmse000833 1 yes PubChem 222528 cid 'deoxycholic acid' 'matching entry' bmse000833 1 yes CAS 83-44-3 ? 'deoxycholic acid' 'matching entry' bmse000833 1 yes PubChem 24893692 sid 'deoxycholic acid' 'matching entry' bmse000833 1 yes MMCD cq_02596 ? 'deoxycholic acid' 'matching entry' bmse000833 1 yes 'Beilstein Registry Number' 3219882 ? 'deoxycholic acid' 'matching entry' bmse000833 1 yes 'MDL number' MFCD00003673 ? 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 7887027 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 14717701 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 3884027 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 56311772 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 11446298 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no PubChem 7102 sid 'deoxycholic acid' 'matching entry' bmse000833 1 no 'CAS Registry' 83-44-3 'registry number' 'deoxycholic acid' 'matching entry' bmse000833 1 no 'CAS Registry' 115349-14-9 'registry number' 'deoxycholic acid' 'matching entry' bmse000833 1 no Sigma-Aldrich D2510_SIGMA ? 'deoxycholic acid' 'matching entry' bmse000833 1 no 'EPA DSSTox' 53323 ? 'deoxycholic acid' 'matching entry' bmse000833 1 no ChEBI CHEBI:28834 ? 'deoxycholic acid' 'matching entry' bmse000833 1 no ChemBank NCI60_041946 ? 'deoxycholic acid' 'matching entry' bmse000833 1 no ChemIDplus 115349149 ? 'deoxycholic acid' 'matching entry' bmse000833 1 no SMID DHO ? 'deoxycholic acid' 'matching entry' bmse000833 1 no KEGG C04483 'compound ID' 'deoxycholic acid' 'matching entry' bmse000833 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 bmse000833 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000833 _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.Entry_ID _Sample_component.Sample_ID 1 'deoxycholic acid' 'natural abundance' 1 $deoxycholic-acid Solute 100 mM sigma/aldrich 'deoxycholic acid' bmse000833 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000833 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000833 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000833 _Sample.ID 2 _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.Entry_ID _Sample_component.Sample_ID 1 'deoxycholic acid' 'natural abundance' 1 $deoxycholic-acid Solute 0.5 mM sigma/aldrich 'deoxycholic acid' bmse000833 2 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000833 2 3 TMS ? ? ? Reference 0.00025 mM ? ? bmse000833 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000833 _Sample.ID 3 _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.Entry_ID _Sample_component.Sample_ID 1 'deoxycholic acid' 'natural abundance' 1 $deoxycholic-acid Solute 2.0 mM sigma/aldrich 'deoxycholic acid' bmse000833 3 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000833 3 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000833 3 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 bmse000833 _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 n/a pH bmse000833 1 temperature 298 K bmse000833 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000833 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000833 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000833 1 Processing bmse000833 1 'Data analysis' bmse000833 1 'Peak picking' bmse000833 1 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 bmse000833 _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 bmse000833 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000833 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000833 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000833 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000833 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000833 1 1 03.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000833 1 1 04.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000833 1 2 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000833 1 2 00.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000833 1 2 01.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000833 1 2 02.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000833 1 2 03.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000833 1 2 04.png image/png nmr/set02/spectra/1H_2 'Spectral image' bmse000833 1 3 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 3 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000833 1 3 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000833 1 3 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000833 1 4 2 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 4 00.png image/png nmr/set03/spectra/HH_TOCSY 'Spectral image' bmse000833 1 4 01.png image/png nmr/set03/spectra/HH_TOCSY 'Spectral image' bmse000833 1 5 3 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 5 00.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000833 1 5 01.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000833 1 5 02.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000833 1 5 03.png image/png nmr/set03/spectra/13C 'Spectral image' bmse000833 1 6 4 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 6 00.png image/png nmr/set03/spectra/DEPT_90 'Spectral image' bmse000833 1 6 01.png image/png nmr/set03/spectra/DEPT_90 'Spectral image' bmse000833 1 7 5 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 7 00.png image/png nmr/set03/spectra/DEPT_135 'Spectral image' bmse000833 1 7 01.png image/png nmr/set03/spectra/DEPT_135 'Spectral image' bmse000833 1 8 6 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 8 00.png image/png nmr/set03/spectra/1H_13C_HSQC 'Spectral image' bmse000833 1 8 01.png image/png nmr/set03/spectra/1H_13C_HSQC 'Spectral image' bmse000833 1 9 7 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 9 00.png image/png nmr/set03/spectra/1H_13C_HMBC 'Spectral image' bmse000833 1 9 01.png image/png nmr/set03/spectra/1H_13C_HMBC 'Spectral image' bmse000833 1 10 8 text/directory nmr/set03/ 'NMR experiment directory' bmse000833 1 10 00.png image/png nmr/set03/spectra/HH_COSY 'Spectral image' bmse000833 1 10 01.png image/png nmr/set03/spectra/HH_COSY 'Spectral image' bmse000833 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 bmse000833 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000833 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000833 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 bmse000833 _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, 0.5 mM' 1 $sample_1 bmse000833 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000833 1 3 '1D 1H' 1 $sample_1 bmse000833 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000833 1 5 '1D 13C' 1 $sample_1 bmse000833 1 6 '1D DEPT90' 1 $sample_1 bmse000833 1 7 '1D DEPT135' 1 $sample_1 bmse000833 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000833 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000833 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000833 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_1 bmse000833 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 C24 C 13 47.555 1 C5 bmse000833 1 2 1 1 1 C19 C 13 49.278 1 C6 bmse000833 1 3 1 1 1 C17 C 13 37.446 4 C7 bmse000833 1 4 1 1 1 C17 C 13 36.723 4 C7 bmse000833 1 5 1 1 1 C17 C 13 34.808 4 C7 bmse000833 1 6 1 1 1 C20 C 13 37.446 4 C8 bmse000833 1 7 1 1 1 C20 C 13 36.723 4 C8 bmse000833 1 8 1 1 1 C20 C 13 34.808 4 C8 bmse000833 1 9 1 1 1 C23 C 13 35.313 1 C9 bmse000833 1 10 1 1 1 C18 C 13 48.113 1 C10 bmse000833 1 11 1 1 1 C21 C 13 74.035 1 C11 bmse000833 1 12 1 1 1 C13 C 13 37.192 4 C12 bmse000833 1 13 1 1 1 C13 C 13 36.447 4 C12 bmse000833 1 14 1 1 1 C13 C 13 32.309 4 C12 bmse000833 1 15 1 1 1 C13 C 13 31.997 4 C12 bmse000833 1 16 1 1 1 C13 C 13 31.064 4 C12 bmse000833 1 17 1 1 1 C13 C 13 29.906 4 C12 bmse000833 1 18 1 1 1 C13 C 13 28.651 4 C12 bmse000833 1 19 1 1 1 C13 C 13 27.480 4 C12 bmse000833 1 20 1 1 1 C15 C 13 43.623 1 C13 bmse000833 1 21 1 1 1 C8 C 13 24.883 1 C14 bmse000833 1 22 1 1 1 C6 C 13 37.192 4 C15 bmse000833 1 23 1 1 1 C6 C 13 36.447 4 C15 bmse000833 1 24 1 1 1 C6 C 13 32.309 4 C15 bmse000833 1 25 1 1 1 C6 C 13 31.997 4 C15 bmse000833 1 26 1 1 1 C6 C 13 31.064 4 C15 bmse000833 1 27 1 1 1 C6 C 13 29.906 4 C15 bmse000833 1 28 1 1 1 C6 C 13 28.651 4 C15 bmse000833 1 29 1 1 1 C6 C 13 27.480 4 C15 bmse000833 1 30 1 1 1 C7 C 13 28.420 1 C16 bmse000833 1 31 1 1 1 C5 C 13 37.192 4 C17 bmse000833 1 32 1 1 1 C5 C 13 36.447 4 C17 bmse000833 1 33 1 1 1 C5 C 13 32.309 4 C17 bmse000833 1 34 1 1 1 C5 C 13 31.997 4 C17 bmse000833 1 35 1 1 1 C5 C 13 31.064 4 C17 bmse000833 1 36 1 1 1 C5 C 13 29.906 4 C17 bmse000833 1 37 1 1 1 C5 C 13 28.651 4 C17 bmse000833 1 38 1 1 1 C5 C 13 27.480 4 C17 bmse000833 1 39 1 1 1 C11 C 13 37.192 4 C18 bmse000833 1 40 1 1 1 C11 C 13 36.447 4 C18 bmse000833 1 41 1 1 1 C11 C 13 32.309 4 C18 bmse000833 1 42 1 1 1 C11 C 13 31.997 4 C18 bmse000833 1 43 1 1 1 C11 C 13 31.064 4 C18 bmse000833 1 44 1 1 1 C11 C 13 29.906 4 C18 bmse000833 1 45 1 1 1 C11 C 13 28.651 4 C18 bmse000833 1 46 1 1 1 C11 C 13 27.480 4 C18 bmse000833 1 47 1 1 1 C3 C 13 13.215 1 C19 bmse000833 1 48 1 1 1 C14 C 13 37.446 4 C20 bmse000833 1 49 1 1 1 C14 C 13 36.723 4 C20 bmse000833 1 50 1 1 1 C14 C 13 34.808 4 C20 bmse000833 1 51 1 1 1 C12 C 13 37.192 4 C21 bmse000833 1 52 1 1 1 C12 C 13 36.447 4 C21 bmse000833 1 53 1 1 1 C12 C 13 32.309 4 C21 bmse000833 1 54 1 1 1 C12 C 13 31.997 4 C21 bmse000833 1 55 1 1 1 C12 C 13 31.064 4 C21 bmse000833 1 56 1 1 1 C12 C 13 29.906 4 C21 bmse000833 1 57 1 1 1 C12 C 13 28.651 4 C21 bmse000833 1 58 1 1 1 C12 C 13 27.480 4 C21 bmse000833 1 59 1 1 1 C2 C 13 23.737 1 C22 bmse000833 1 60 1 1 1 C10 C 13 37.192 4 C23 bmse000833 1 61 1 1 1 C10 C 13 36.447 4 C23 bmse000833 1 62 1 1 1 C10 C 13 32.309 4 C23 bmse000833 1 63 1 1 1 C10 C 13 31.997 4 C23 bmse000833 1 64 1 1 1 C10 C 13 31.064 4 C23 bmse000833 1 65 1 1 1 C10 C 13 29.906 4 C23 bmse000833 1 66 1 1 1 C10 C 13 28.651 4 C23 bmse000833 1 67 1 1 1 C10 C 13 27.480 4 C23 bmse000833 1 68 1 1 1 C16 C 13 72.543 1 C24 bmse000833 1 69 1 1 1 C4 C 13 37.192 4 C25 bmse000833 1 70 1 1 1 C4 C 13 36.447 4 C25 bmse000833 1 71 1 1 1 C4 C 13 32.309 4 C25 bmse000833 1 72 1 1 1 C4 C 13 31.997 4 C25 bmse000833 1 73 1 1 1 C4 C 13 31.064 4 C25 bmse000833 1 74 1 1 1 C4 C 13 29.906 4 C25 bmse000833 1 75 1 1 1 C4 C 13 28.651 4 C25 bmse000833 1 76 1 1 1 C4 C 13 27.480 4 C25 bmse000833 1 77 1 1 1 C1 C 13 17.566 1 C26 bmse000833 1 78 1 1 1 C9 C 13 37.192 4 C27 bmse000833 1 79 1 1 1 C9 C 13 36.447 4 C27 bmse000833 1 80 1 1 1 C9 C 13 32.309 4 C27 bmse000833 1 81 1 1 1 C9 C 13 31.997 4 C27 bmse000833 1 82 1 1 1 C9 C 13 31.064 4 C27 bmse000833 1 83 1 1 1 C9 C 13 29.906 4 C27 bmse000833 1 84 1 1 1 C9 C 13 28.651 4 C27 bmse000833 1 85 1 1 1 C9 C 13 27.480 4 C27 bmse000833 1 86 1 1 1 C22 C 13 178.255 1 C28 bmse000833 1 87 1 1 1 H63 H 1 1.614 4 H29 bmse000833 1 88 1 1 1 H61 H 1 1.825 4 H30 bmse000833 1 89 1 1 1 H61 H 1 1.448 4 H30 bmse000833 1 90 1 1 1 H61 H 1 1.129 4 H30 bmse000833 1 91 1 1 1 H64 H 1 1.825 4 H31 bmse000833 1 92 1 1 1 H64 H 1 1.448 4 H31 bmse000833 1 93 1 1 1 H64 H 1 1.129 4 H31 bmse000833 1 94 1 1 1 H62 H 1 1.825 4 H32 bmse000833 1 95 1 1 1 H62 H 1 1.448 4 H32 bmse000833 1 96 1 1 1 H62 H 1 1.129 4 H32 bmse000833 1 97 1 1 1 H65 H 1 3.954 1 H33 bmse000833 1 98 1 1 1 H56 H 1 1.825 4 H34 bmse000833 1 99 1 1 1 H56 H 1 1.448 4 H34 bmse000833 1 100 1 1 1 H56 H 1 1.129 4 H34 bmse000833 1 101 1 1 1 H57 H 1 1.825 4 H35 bmse000833 1 102 1 1 1 H57 H 1 1.448 4 H35 bmse000833 1 103 1 1 1 H57 H 1 1.129 4 H35 bmse000833 1 104 1 1 1 H59 H 1 1.825 4 H36 bmse000833 1 105 1 1 1 H59 H 1 1.448 4 H36 bmse000833 1 106 1 1 1 H59 H 1 1.129 4 H36 bmse000833 1 107 1 1 1 H46 H 1 1.614 4 H37 bmse000833 1 108 1 1 1 H47 H 1 1.614 4 H38 bmse000833 1 109 1 1 1 H42 H 1 1.825 4 H39 bmse000833 1 110 1 1 1 H42 H 1 1.448 4 H39 bmse000833 1 111 1 1 1 H42 H 1 1.129 4 H39 bmse000833 1 112 1 1 1 H43 H 1 1.825 4 H40 bmse000833 1 113 1 1 1 H43 H 1 1.448 4 H40 bmse000833 1 114 1 1 1 H43 H 1 1.129 4 H40 bmse000833 1 115 1 1 1 H44 H 1 1.825 4 H41 bmse000833 1 116 1 1 1 H44 H 1 1.448 4 H41 bmse000833 1 117 1 1 1 H44 H 1 1.129 4 H41 bmse000833 1 118 1 1 1 H45 H 1 1.825 4 H42 bmse000833 1 119 1 1 1 H45 H 1 1.448 4 H42 bmse000833 1 120 1 1 1 H45 H 1 1.129 4 H42 bmse000833 1 121 1 1 1 H40 H 1 1.825 4 H43 bmse000833 1 122 1 1 1 H40 H 1 1.448 4 H43 bmse000833 1 123 1 1 1 H40 H 1 1.129 4 H43 bmse000833 1 124 1 1 1 H41 H 1 1.825 4 H44 bmse000833 1 125 1 1 1 H41 H 1 1.448 4 H44 bmse000833 1 126 1 1 1 H41 H 1 1.129 4 H44 bmse000833 1 127 1 1 1 H52 H 1 1.825 4 H45 bmse000833 1 128 1 1 1 H52 H 1 1.448 4 H45 bmse000833 1 129 1 1 1 H52 H 1 1.129 4 H45 bmse000833 1 130 1 1 1 H53 H 1 1.825 4 H46 bmse000833 1 131 1 1 1 H53 H 1 1.448 4 H46 bmse000833 1 132 1 1 1 H53 H 1 1.129 4 H46 bmse000833 1 133 1 1 1 H35 H 1 0.707 1 H47 bmse000833 1 134 1 1 1 H37 H 1 0.707 1 H48 bmse000833 1 135 1 1 1 H36 H 1 0.707 1 H49 bmse000833 1 136 1 1 1 H58 H 1 1.825 4 H50 bmse000833 1 137 1 1 1 H58 H 1 1.448 4 H50 bmse000833 1 138 1 1 1 H58 H 1 1.129 4 H50 bmse000833 1 139 1 1 1 H54 H 1 1.825 4 H51 bmse000833 1 140 1 1 1 H54 H 1 1.448 4 H51 bmse000833 1 141 1 1 1 H54 H 1 1.129 4 H51 bmse000833 1 142 1 1 1 H55 H 1 1.825 4 H52 bmse000833 1 143 1 1 1 H55 H 1 1.448 4 H52 bmse000833 1 144 1 1 1 H55 H 1 1.129 4 H52 bmse000833 1 145 1 1 1 H32 H 1 0.928 1 H53 bmse000833 1 146 1 1 1 H34 H 1 0.928 1 H54 bmse000833 1 147 1 1 1 H33 H 1 0.928 1 H55 bmse000833 1 148 1 1 1 H50 H 1 1.825 4 H56 bmse000833 1 149 1 1 1 H50 H 1 1.448 4 H56 bmse000833 1 150 1 1 1 H50 H 1 1.129 4 H56 bmse000833 1 151 1 1 1 H51 H 1 1.825 4 H57 bmse000833 1 152 1 1 1 H51 H 1 1.448 4 H57 bmse000833 1 153 1 1 1 H51 H 1 1.129 4 H57 bmse000833 1 154 1 1 1 H60 H 1 3.954 1 H58 bmse000833 1 155 1 1 1 H38 H 1 1.825 4 H60 bmse000833 1 156 1 1 1 H38 H 1 1.448 4 H60 bmse000833 1 157 1 1 1 H38 H 1 1.129 4 H60 bmse000833 1 158 1 1 1 H39 H 1 1.825 4 H61 bmse000833 1 159 1 1 1 H39 H 1 1.448 4 H61 bmse000833 1 160 1 1 1 H39 H 1 1.129 4 H61 bmse000833 1 161 1 1 1 H29 H 1 1.004 1 H62 bmse000833 1 162 1 1 1 H30 H 1 1.004 1 H63 bmse000833 1 163 1 1 1 H31 H 1 1.004 1 H64 bmse000833 1 164 1 1 1 H48 H 1 2.340 1 H66 bmse000833 1 165 1 1 1 H48 H 1 2.202 1 H66 bmse000833 1 166 1 1 1 H49 H 1 2.340 1 H67 bmse000833 1 167 1 1 1 H49 H 1 2.202 1 H67 bmse000833 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 3 bmse000833 1 1 6 bmse000833 1 1 48 bmse000833 1 2 4 bmse000833 1 2 7 bmse000833 1 2 49 bmse000833 1 3 5 bmse000833 1 3 8 bmse000833 1 3 50 bmse000833 1 4 12 bmse000833 1 4 22 bmse000833 1 4 31 bmse000833 1 4 39 bmse000833 1 4 51 bmse000833 1 4 60 bmse000833 1 4 69 bmse000833 1 4 78 bmse000833 1 5 13 bmse000833 1 5 23 bmse000833 1 5 32 bmse000833 1 5 40 bmse000833 1 5 52 bmse000833 1 5 61 bmse000833 1 5 70 bmse000833 1 5 79 bmse000833 1 6 14 bmse000833 1 6 24 bmse000833 1 6 33 bmse000833 1 6 41 bmse000833 1 6 53 bmse000833 1 6 62 bmse000833 1 6 71 bmse000833 1 6 80 bmse000833 1 7 15 bmse000833 1 7 25 bmse000833 1 7 34 bmse000833 1 7 42 bmse000833 1 7 54 bmse000833 1 7 63 bmse000833 1 7 72 bmse000833 1 7 81 bmse000833 1 8 16 bmse000833 1 8 26 bmse000833 1 8 35 bmse000833 1 8 43 bmse000833 1 8 55 bmse000833 1 8 64 bmse000833 1 8 73 bmse000833 1 8 82 bmse000833 1 9 17 bmse000833 1 9 27 bmse000833 1 9 36 bmse000833 1 9 44 bmse000833 1 9 56 bmse000833 1 9 65 bmse000833 1 9 74 bmse000833 1 9 83 bmse000833 1 10 18 bmse000833 1 10 28 bmse000833 1 10 37 bmse000833 1 10 45 bmse000833 1 10 57 bmse000833 1 10 66 bmse000833 1 10 75 bmse000833 1 10 84 bmse000833 1 11 19 bmse000833 1 11 29 bmse000833 1 11 38 bmse000833 1 11 46 bmse000833 1 11 58 bmse000833 1 11 67 bmse000833 1 11 76 bmse000833 1 11 85 bmse000833 1 12 87 bmse000833 1 12 107 bmse000833 1 12 108 bmse000833 1 13 88 bmse000833 1 13 91 bmse000833 1 13 94 bmse000833 1 13 98 bmse000833 1 13 101 bmse000833 1 13 104 bmse000833 1 13 109 bmse000833 1 13 112 bmse000833 1 13 115 bmse000833 1 13 118 bmse000833 1 13 121 bmse000833 1 13 124 bmse000833 1 13 127 bmse000833 1 13 130 bmse000833 1 13 136 bmse000833 1 13 139 bmse000833 1 13 142 bmse000833 1 13 148 bmse000833 1 13 151 bmse000833 1 13 155 bmse000833 1 13 158 bmse000833 1 14 89 bmse000833 1 14 92 bmse000833 1 14 95 bmse000833 1 14 99 bmse000833 1 14 102 bmse000833 1 14 105 bmse000833 1 14 110 bmse000833 1 14 113 bmse000833 1 14 116 bmse000833 1 14 119 bmse000833 1 14 122 bmse000833 1 14 125 bmse000833 1 14 128 bmse000833 1 14 131 bmse000833 1 14 137 bmse000833 1 14 140 bmse000833 1 14 143 bmse000833 1 14 149 bmse000833 1 14 152 bmse000833 1 14 156 bmse000833 1 14 159 bmse000833 1 15 90 bmse000833 1 15 93 bmse000833 1 15 96 bmse000833 1 15 100 bmse000833 1 15 103 bmse000833 1 15 106 bmse000833 1 15 111 bmse000833 1 15 114 bmse000833 1 15 117 bmse000833 1 15 120 bmse000833 1 15 123 bmse000833 1 15 126 bmse000833 1 15 129 bmse000833 1 15 132 bmse000833 1 15 138 bmse000833 1 15 141 bmse000833 1 15 144 bmse000833 1 15 150 bmse000833 1 15 153 bmse000833 1 15 157 bmse000833 1 15 160 bmse000833 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 bmse000833 _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 3 _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 bmse000833 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 1 $software_1 bmse000833 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000833 1 2 bmse000833 1 3 bmse000833 1 4 bmse000833 1 5 bmse000833 1 6 bmse000833 1 7 bmse000833 1 8 bmse000833 1 9 bmse000833 1 10 bmse000833 1 11 bmse000833 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000833 1 2 1 0.5 integration bmse000833 1 3 1 0.5 integration bmse000833 1 4 1 0.5 integration bmse000833 1 5 7.4 ? integration bmse000833 1 6 3.2 ? integration bmse000833 1 7 11.6 ? integration bmse000833 1 8 2 0.5 integration bmse000833 1 9 3 0.5 integration bmse000833 1 10 3 0.5 integration bmse000833 1 11 3 0.5 integration bmse000833 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 3.954 s bmse000833 1 2 1 3.520 m bmse000833 1 3 1 2.340 m bmse000833 1 4 1 2.202 m bmse000833 1 5 1 1.825 m bmse000833 1 6 1 1.614 m bmse000833 1 7 1 1.448 m bmse000833 1 8 1 1.129 m bmse000833 1 9 1 1.004 d bmse000833 1 10 1 0.928 s bmse000833 1 11 1 0.707 s bmse000833 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 3.954 1 1 1 1 H65 bmse000833 1 2 1 3.520 1 1 1 1 H60 bmse000833 1 3 1 2.340 1 1 1 1 H48 bmse000833 1 3 1 2.340 1 1 1 1 H49 bmse000833 1 4 1 2.202 1 1 1 1 H48 bmse000833 1 4 1 2.202 1 1 1 1 H49 bmse000833 1 5 1 1.825 1 1 1 1 H61 bmse000833 1 5 1 1.825 1 1 1 1 H64 bmse000833 1 5 1 1.825 1 1 1 1 H62 bmse000833 1 5 1 1.825 1 1 1 1 H56 bmse000833 1 5 1 1.825 1 1 1 1 H57 bmse000833 1 5 1 1.825 1 1 1 1 H42 bmse000833 1 5 1 1.825 1 1 1 1 H43 bmse000833 1 5 1 1.825 1 1 1 1 H44 bmse000833 1 5 1 1.825 1 1 1 1 H45 bmse000833 1 5 1 1.825 1 1 1 1 H40 bmse000833 1 5 1 1.825 1 1 1 1 H53 bmse000833 1 5 1 1.825 1 1 1 1 H58 bmse000833 1 5 1 1.825 1 1 1 1 H54 bmse000833 1 5 1 1.825 1 1 1 1 H55 bmse000833 1 5 1 1.825 1 1 1 1 H50 bmse000833 1 5 1 1.825 1 1 1 1 H51 bmse000833 1 5 1 1.825 1 1 1 1 H39 bmse000833 1 5 1 1.825 1 1 1 1 H29 bmse000833 1 6 1 1.614 1 1 1 1 H63 bmse000833 1 6 1 1.614 1 1 1 1 H46 bmse000833 1 6 1 1.614 1 1 1 1 H47 bmse000833 1 7 1 1.448 1 1 1 1 H61 bmse000833 1 7 1 1.448 1 1 1 1 H64 bmse000833 1 7 1 1.448 1 1 1 1 H56 bmse000833 1 7 1 1.448 1 1 1 1 H57 bmse000833 1 7 1 1.448 1 1 1 1 H59 bmse000833 1 7 1 1.448 1 1 1 1 H42 bmse000833 1 7 1 1.448 1 1 1 1 H43 bmse000833 1 7 1 1.448 1 1 1 1 H40 bmse000833 1 7 1 1.448 1 1 1 1 H53 bmse000833 1 7 1 1.448 1 1 1 1 H58 bmse000833 1 7 1 1.448 1 1 1 1 H54 bmse000833 1 7 1 1.448 1 1 1 1 H55 bmse000833 1 7 1 1.448 1 1 1 1 H50 bmse000833 1 7 1 1.448 1 1 1 1 H51 bmse000833 1 7 1 1.448 1 1 1 1 H39 bmse000833 1 7 1 1.448 1 1 1 1 H29 bmse000833 1 8 1 1.129 1 1 1 1 H56 bmse000833 1 8 1 1.129 1 1 1 1 H57 bmse000833 1 8 1 1.129 1 1 1 1 H46 bmse000833 1 8 1 1.129 1 1 1 1 H47 bmse000833 1 8 1 1.129 1 1 1 1 H42 bmse000833 1 8 1 1.129 1 1 1 1 H43 bmse000833 1 8 1 1.129 1 1 1 1 H44 bmse000833 1 8 1 1.129 1 1 1 1 H45 bmse000833 1 8 1 1.129 1 1 1 1 H40 bmse000833 1 8 1 1.129 1 1 1 1 H53 bmse000833 1 8 1 1.129 1 1 1 1 H54 bmse000833 1 8 1 1.129 1 1 1 1 H55 bmse000833 1 8 1 1.129 1 1 1 1 H50 bmse000833 1 8 1 1.129 1 1 1 1 H51 bmse000833 1 8 1 1.129 1 1 1 1 H39 bmse000833 1 8 1 1.129 1 1 1 1 H29 bmse000833 1 9 1 1.004 1 1 1 1 H29 bmse000833 1 9 1 1.004 1 1 1 1 H30 bmse000833 1 9 1 1.004 1 1 1 1 H31 bmse000833 1 10 1 0.928 1 1 1 1 H32 bmse000833 1 10 1 0.928 1 1 1 1 H34 bmse000833 1 10 1 0.928 1 1 1 1 H33 bmse000833 1 11 1 0.707 1 1 1 1 H35 bmse000833 1 11 1 0.707 1 1 1 1 H37 bmse000833 1 11 1 0.707 1 1 1 1 H36 bmse000833 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000833 1 2 bmse000833 1 3 bmse000833 1 4 bmse000833 1 5 bmse000833 1 6 bmse000833 1 7 bmse000833 1 8 bmse000833 1 9 bmse000833 1 10 bmse000833 1 11 bmse000833 1 12 bmse000833 1 13 bmse000833 1 14 bmse000833 1 15 bmse000833 1 16 bmse000833 1 17 bmse000833 1 18 bmse000833 1 19 bmse000833 1 20 bmse000833 1 21 bmse000833 1 22 bmse000833 1 23 bmse000833 1 24 bmse000833 1 25 bmse000833 1 26 bmse000833 1 27 bmse000833 1 28 bmse000833 1 29 bmse000833 1 30 bmse000833 1 31 bmse000833 1 32 bmse000833 1 33 bmse000833 1 34 bmse000833 1 35 bmse000833 1 36 bmse000833 1 37 bmse000833 1 38 bmse000833 1 39 bmse000833 1 40 bmse000833 1 41 bmse000833 1 42 bmse000833 1 43 bmse000833 1 44 bmse000833 1 45 bmse000833 1 46 bmse000833 1 47 bmse000833 1 48 bmse000833 1 49 bmse000833 1 50 bmse000833 1 51 bmse000833 1 52 bmse000833 1 53 bmse000833 1 54 bmse000833 1 55 bmse000833 1 56 bmse000833 1 57 bmse000833 1 58 bmse000833 1 59 bmse000833 1 60 bmse000833 1 61 bmse000833 1 62 bmse000833 1 63 bmse000833 1 64 bmse000833 1 65 bmse000833 1 66 bmse000833 1 67 bmse000833 1 68 bmse000833 1 69 bmse000833 1 70 bmse000833 1 71 bmse000833 1 72 bmse000833 1 73 bmse000833 1 74 bmse000833 1 75 bmse000833 1 76 bmse000833 1 77 bmse000833 1 78 bmse000833 1 79 bmse000833 1 80 bmse000833 1 81 bmse000833 1 82 bmse000833 1 83 bmse000833 1 84 bmse000833 1 85 bmse000833 1 86 bmse000833 1 87 bmse000833 1 88 bmse000833 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 17.923 Height bmse000833 1 2 1.892 Height bmse000833 1 3 3.691 Height bmse000833 1 4 4.966 Height bmse000833 1 5 7.528 Height bmse000833 1 6 4.994 Height bmse000833 1 7 3.859 Height bmse000833 1 8 1.949 Height bmse000833 1 9 14.680 Height bmse000833 1 10 11.073 Height bmse000833 1 11 2.890 Height bmse000833 1 12 3.600 Height bmse000833 1 13 3.746 Height bmse000833 1 14 8.125 Height bmse000833 1 15 5.500 Height bmse000833 1 16 5.730 Height bmse000833 1 17 5.113 Height bmse000833 1 18 4.433 Height bmse000833 1 19 6.183 Height bmse000833 1 20 6.095 Height bmse000833 1 21 7.641 Height bmse000833 1 22 4.030 Height bmse000833 1 23 4.068 Height bmse000833 1 24 3.246 Height bmse000833 1 25 4.386 Height bmse000833 1 26 5.272 Height bmse000833 1 27 9.222 Height bmse000833 1 28 14.957 Height bmse000833 1 29 11.191 Height bmse000833 1 30 9.860 Height bmse000833 1 31 11.228 Height bmse000833 1 32 13.258 Height bmse000833 1 33 11.191 Height bmse000833 1 34 11.280 Height bmse000833 1 35 9.043 Height bmse000833 1 36 20.685 Height bmse000833 1 37 7.311 Height bmse000833 1 38 12.290 Height bmse000833 1 39 2.917 Height bmse000833 1 40 7.947 Height bmse000833 1 41 7.914 Height bmse000833 1 42 20.943 Height bmse000833 1 43 13.276 Height bmse000833 1 44 9.827 Height bmse000833 1 45 1.952 Height bmse000833 1 46 1.919 Height bmse000833 1 47 8.775 Height bmse000833 1 48 10.477 Height bmse000833 1 49 16.776 Height bmse000833 1 50 15.450 Height bmse000833 1 51 4.693 Height bmse000833 1 52 9.868 Height bmse000833 1 53 10.075 Height bmse000833 1 54 19.399 Height bmse000833 1 55 17.244 Height bmse000833 1 56 16.767 Height bmse000833 1 57 8.553 Height bmse000833 1 58 4.836 Height bmse000833 1 59 3.543 Height bmse000833 1 60 4.697 Height bmse000833 1 61 6.343 Height bmse000833 1 62 6.446 Height bmse000833 1 63 6.858 Height bmse000833 1 64 7.271 Height bmse000833 1 65 7.197 Height bmse000833 1 66 12.593 Height bmse000833 1 67 7.234 Height bmse000833 1 68 1.837 Height bmse000833 1 69 1.792 Height bmse000833 1 70 4.868 Height bmse000833 1 71 4.780 Height bmse000833 1 72 4.782 Height bmse000833 1 73 4.286 Height bmse000833 1 74 3.201 Height bmse000833 1 75 3.041 Height bmse000833 1 76 4.784 Height bmse000833 1 77 4.794 Height bmse000833 1 78 4.139 Height bmse000833 1 79 4.241 Height bmse000833 1 80 1.493 Height bmse000833 1 81 53.265 Height bmse000833 1 82 48.801 Height bmse000833 1 83 8.598 Height bmse000833 1 84 8.015 Height bmse000833 1 85 4.447 Height bmse000833 1 86 4.491 Height bmse000833 1 87 102.300 Height bmse000833 1 88 102.291 Height bmse000833 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 3.953 bmse000833 1 2 1 3.550 bmse000833 1 3 1 3.540 bmse000833 1 4 1 3.528 bmse000833 1 5 1 3.519 bmse000833 1 6 1 3.510 bmse000833 1 7 1 3.497 bmse000833 1 8 1 3.487 bmse000833 1 9 1 3.304 bmse000833 1 10 1 3.300 bmse000833 1 11 1 2.369 bmse000833 1 12 1 2.359 bmse000833 1 13 1 2.349 bmse000833 1 14 1 2.339 bmse000833 1 15 1 2.328 bmse000833 1 16 1 2.318 bmse000833 1 17 1 2.308 bmse000833 1 18 1 2.233 bmse000833 1 19 1 2.219 bmse000833 1 20 1 2.214 bmse000833 1 21 1 2.201 bmse000833 1 22 1 2.188 bmse000833 1 23 1 2.183 bmse000833 1 24 1 2.170 bmse000833 1 25 1 1.924 bmse000833 1 26 1 1.916 bmse000833 1 27 1 1.901 bmse000833 1 28 1 1.889 bmse000833 1 29 1 1.882 bmse000833 1 30 1 1.868 bmse000833 1 31 1 1.849 bmse000833 1 32 1 1.834 bmse000833 1 33 1 1.816 bmse000833 1 34 1 1.807 bmse000833 1 35 1 1.797 bmse000833 1 36 1 1.783 bmse000833 1 37 1 1.770 bmse000833 1 38 1 1.756 bmse000833 1 39 1 1.646 bmse000833 1 40 1 1.631 bmse000833 1 41 1 1.628 bmse000833 1 42 1 1.613 bmse000833 1 43 1 1.597 bmse000833 1 44 1 1.582 bmse000833 1 45 1 1.560 bmse000833 1 46 1 1.556 bmse000833 1 47 1 1.532 bmse000833 1 48 1 1.523 bmse000833 1 49 1 1.511 bmse000833 1 50 1 1.506 bmse000833 1 51 1 1.494 bmse000833 1 52 1 1.471 bmse000833 1 53 1 1.465 bmse000833 1 54 1 1.445 bmse000833 1 55 1 1.423 bmse000833 1 56 1 1.403 bmse000833 1 57 1 1.377 bmse000833 1 58 1 1.363 bmse000833 1 59 1 1.351 bmse000833 1 60 1 1.344 bmse000833 1 61 1 1.334 bmse000833 1 62 1 1.325 bmse000833 1 63 1 1.316 bmse000833 1 64 1 1.306 bmse000833 1 65 1 1.299 bmse000833 1 66 1 1.283 bmse000833 1 67 1 1.259 bmse000833 1 68 1 1.206 bmse000833 1 69 1 1.199 bmse000833 1 70 1 1.178 bmse000833 1 71 1 1.173 bmse000833 1 72 1 1.153 bmse000833 1 73 1 1.146 bmse000833 1 74 1 1.128 bmse000833 1 75 1 1.117 bmse000833 1 76 1 1.108 bmse000833 1 77 1 1.099 bmse000833 1 78 1 1.086 bmse000833 1 79 1 1.074 bmse000833 1 80 1 1.056 bmse000833 1 81 1 1.009 bmse000833 1 82 1 0.996 bmse000833 1 83 1 0.979 bmse000833 1 84 1 0.973 bmse000833 1 85 1 0.951 bmse000833 1 86 1 0.944 bmse000833 1 87 1 0.927 bmse000833 1 88 1 0.706 bmse000833 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 bmse000833 _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 5 _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 bmse000833 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 1 $software_1 bmse000833 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000833 2 2 bmse000833 2 3 bmse000833 2 4 bmse000833 2 5 bmse000833 2 6 bmse000833 2 7 bmse000833 2 8 bmse000833 2 9 bmse000833 2 10 bmse000833 2 11 bmse000833 2 12 bmse000833 2 13 bmse000833 2 14 bmse000833 2 15 bmse000833 2 16 bmse000833 2 17 bmse000833 2 18 bmse000833 2 19 bmse000833 2 20 bmse000833 2 21 bmse000833 2 22 bmse000833 2 23 bmse000833 2 24 bmse000833 2 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 1 178.255 bmse000833 2 2 1 74.035 bmse000833 2 3 1 72.543 bmse000833 2 4 1 49.278 bmse000833 2 5 1 48.113 bmse000833 2 6 1 47.555 bmse000833 2 7 1 43.623 bmse000833 2 8 1 37.446 bmse000833 2 9 1 37.192 bmse000833 2 10 1 36.723 bmse000833 2 11 1 36.447 bmse000833 2 12 1 35.313 bmse000833 2 13 1 34.808 bmse000833 2 14 1 32.309 bmse000833 2 15 1 31.997 bmse000833 2 16 1 31.064 bmse000833 2 17 1 29.906 bmse000833 2 18 1 28.651 bmse000833 2 19 1 28.420 bmse000833 2 20 1 27.480 bmse000833 2 21 1 24.883 bmse000833 2 22 1 23.737 bmse000833 2 23 1 17.566 bmse000833 2 24 1 13.215 bmse000833 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 1 178.255 1 1 1 1 C22 bmse000833 2 2 1 74.035 1 1 1 1 C21 bmse000833 2 3 1 72.543 1 1 1 1 C16 bmse000833 2 4 1 49.278 1 1 1 1 C19 bmse000833 2 5 1 48.113 1 1 1 1 C18 bmse000833 2 6 1 47.555 1 1 1 1 C24 bmse000833 2 7 1 43.623 1 1 1 1 C15 bmse000833 2 8 1 37.446 1 1 1 1 C14 bmse000833 2 8 1 37.446 1 1 1 1 C17 bmse000833 2 8 1 37.446 1 1 1 1 C20 bmse000833 2 9 1 37.192 1 1 1 1 C13 bmse000833 2 9 1 37.192 1 1 1 1 C6 bmse000833 2 9 1 37.192 1 1 1 1 C5 bmse000833 2 9 1 37.192 1 1 1 1 C11 bmse000833 2 9 1 37.192 1 1 1 1 C12 bmse000833 2 9 1 37.192 1 1 1 1 C10 bmse000833 2 9 1 37.192 1 1 1 1 C4 bmse000833 2 9 1 37.192 1 1 1 1 C9 bmse000833 2 10 1 36.723 1 1 1 1 C14 bmse000833 2 10 1 36.723 1 1 1 1 C17 bmse000833 2 10 1 36.723 1 1 1 1 C20 bmse000833 2 11 1 36.447 1 1 1 1 C13 bmse000833 2 11 1 36.447 1 1 1 1 C6 bmse000833 2 11 1 36.447 1 1 1 1 C5 bmse000833 2 11 1 36.447 1 1 1 1 C11 bmse000833 2 11 1 36.447 1 1 1 1 C12 bmse000833 2 11 1 36.447 1 1 1 1 C10 bmse000833 2 11 1 36.447 1 1 1 1 C4 bmse000833 2 11 1 36.447 1 1 1 1 C9 bmse000833 2 12 1 35.313 1 1 1 1 C23 bmse000833 2 13 1 34.808 1 1 1 1 C14 bmse000833 2 13 1 34.808 1 1 1 1 C17 bmse000833 2 13 1 34.808 1 1 1 1 C20 bmse000833 2 14 1 32.309 1 1 1 1 C13 bmse000833 2 14 1 32.309 1 1 1 1 C6 bmse000833 2 14 1 32.309 1 1 1 1 C5 bmse000833 2 14 1 32.309 1 1 1 1 C11 bmse000833 2 14 1 32.309 1 1 1 1 C12 bmse000833 2 14 1 32.309 1 1 1 1 C10 bmse000833 2 14 1 32.309 1 1 1 1 C4 bmse000833 2 14 1 32.309 1 1 1 1 C9 bmse000833 2 15 1 31.997 1 1 1 1 C13 bmse000833 2 15 1 31.997 1 1 1 1 C6 bmse000833 2 15 1 31.997 1 1 1 1 C5 bmse000833 2 15 1 31.997 1 1 1 1 C11 bmse000833 2 15 1 31.997 1 1 1 1 C12 bmse000833 2 15 1 31.997 1 1 1 1 C10 bmse000833 2 15 1 31.997 1 1 1 1 C4 bmse000833 2 15 1 31.997 1 1 1 1 C9 bmse000833 2 16 1 31.064 1 1 1 1 C13 bmse000833 2 16 1 31.064 1 1 1 1 C6 bmse000833 2 16 1 31.064 1 1 1 1 C5 bmse000833 2 16 1 31.064 1 1 1 1 C11 bmse000833 2 16 1 31.064 1 1 1 1 C12 bmse000833 2 16 1 31.064 1 1 1 1 C10 bmse000833 2 16 1 31.064 1 1 1 1 C4 bmse000833 2 16 1 31.064 1 1 1 1 C9 bmse000833 2 17 1 29.906 1 1 1 1 C13 bmse000833 2 17 1 29.906 1 1 1 1 C6 bmse000833 2 17 1 29.906 1 1 1 1 C5 bmse000833 2 17 1 29.906 1 1 1 1 C11 bmse000833 2 17 1 29.906 1 1 1 1 C12 bmse000833 2 17 1 29.906 1 1 1 1 C10 bmse000833 2 17 1 29.906 1 1 1 1 C4 bmse000833 2 17 1 29.906 1 1 1 1 C9 bmse000833 2 18 1 28.651 1 1 1 1 C13 bmse000833 2 18 1 28.651 1 1 1 1 C6 bmse000833 2 18 1 28.651 1 1 1 1 C5 bmse000833 2 18 1 28.651 1 1 1 1 C11 bmse000833 2 18 1 28.651 1 1 1 1 C12 bmse000833 2 18 1 28.651 1 1 1 1 C10 bmse000833 2 18 1 28.651 1 1 1 1 C4 bmse000833 2 18 1 28.651 1 1 1 1 C9 bmse000833 2 19 1 28.420 1 1 1 1 C7 bmse000833 2 20 1 27.480 1 1 1 1 C13 bmse000833 2 20 1 27.480 1 1 1 1 C6 bmse000833 2 20 1 27.480 1 1 1 1 C5 bmse000833 2 20 1 27.480 1 1 1 1 C11 bmse000833 2 20 1 27.480 1 1 1 1 C12 bmse000833 2 20 1 27.480 1 1 1 1 C10 bmse000833 2 20 1 27.480 1 1 1 1 C4 bmse000833 2 20 1 27.480 1 1 1 1 C9 bmse000833 2 21 1 24.883 1 1 1 1 C8 bmse000833 2 22 1 23.737 1 1 1 1 C2 bmse000833 2 23 1 17.566 1 1 1 1 C1 bmse000833 2 24 1 13.215 1 1 1 1 C3 bmse000833 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000833 2 2 bmse000833 2 3 bmse000833 2 4 bmse000833 2 5 bmse000833 2 6 bmse000833 2 7 bmse000833 2 8 bmse000833 2 9 bmse000833 2 10 bmse000833 2 11 bmse000833 2 12 bmse000833 2 13 bmse000833 2 14 bmse000833 2 15 bmse000833 2 16 bmse000833 2 17 bmse000833 2 18 bmse000833 2 19 bmse000833 2 20 bmse000833 2 21 bmse000833 2 22 bmse000833 2 23 bmse000833 2 24 bmse000833 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 11.261 Height bmse000833 2 2 12.015 Height bmse000833 2 3 11.023 Height bmse000833 2 4 15.216 Height bmse000833 2 5 16.058 Height bmse000833 2 6 17.417 Height bmse000833 2 7 14.721 Height bmse000833 2 8 16.175 Height bmse000833 2 9 11.649 Height bmse000833 2 10 16.808 Height bmse000833 2 11 11.876 Height bmse000833 2 12 16.635 Height bmse000833 2 13 16.524 Height bmse000833 2 14 13.584 Height bmse000833 2 15 15.217 Height bmse000833 2 16 11.685 Height bmse000833 2 17 10.703 Height bmse000833 2 18 12.388 Height bmse000833 2 19 12.825 Height bmse000833 2 20 12.768 Height bmse000833 2 21 10.553 Height bmse000833 2 22 18.761 Height bmse000833 2 23 18.668 Height bmse000833 2 24 19.449 Height bmse000833 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 1 178.279 bmse000833 2 2 1 74.053 bmse000833 2 3 1 72.561 bmse000833 2 4 1 49.291 bmse000833 2 5 1 48.131 bmse000833 2 6 1 47.574 bmse000833 2 7 1 43.641 bmse000833 2 8 1 37.465 bmse000833 2 9 1 37.210 bmse000833 2 10 1 36.741 bmse000833 2 11 1 36.465 bmse000833 2 12 1 35.330 bmse000833 2 13 1 34.826 bmse000833 2 14 1 32.326 bmse000833 2 15 1 32.015 bmse000833 2 16 1 31.082 bmse000833 2 17 1 29.922 bmse000833 2 18 1 28.669 bmse000833 2 19 1 28.438 bmse000833 2 20 1 27.498 bmse000833 2 21 1 24.892 bmse000833 2 22 1 23.756 bmse000833 2 23 1 17.584 bmse000833 2 24 1 13.232 bmse000833 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 bmse000833 _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 6 _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 bmse000833 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 1 $software_1 bmse000833 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000833 3 2 bmse000833 3 3 bmse000833 3 4 bmse000833 3 5 bmse000833 3 6 bmse000833 3 7 bmse000833 3 8 bmse000833 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.034 bmse000833 3 2 1 72.542 bmse000833 3 3 1 49.277 bmse000833 3 4 1 48.112 bmse000833 3 5 1 43.622 bmse000833 3 6 1 37.446 bmse000833 3 7 1 36.721 bmse000833 3 8 1 34.807 bmse000833 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 74.034 1 1 1 1 C21 bmse000833 3 2 1 72.542 1 1 1 1 C16 bmse000833 3 3 1 49.277 1 1 1 1 C19 bmse000833 3 4 1 48.112 1 1 1 1 C18 bmse000833 3 5 1 43.622 1 1 1 1 C15 bmse000833 3 6 1 37.446 1 1 1 1 C14 bmse000833 3 6 1 37.446 1 1 1 1 C17 bmse000833 3 6 1 37.446 1 1 1 1 C20 bmse000833 3 7 1 36.721 1 1 1 1 C14 bmse000833 3 7 1 36.721 1 1 1 1 C17 bmse000833 3 7 1 36.721 1 1 1 1 C20 bmse000833 3 8 1 34.807 1 1 1 1 C14 bmse000833 3 8 1 34.807 1 1 1 1 C17 bmse000833 3 8 1 34.807 1 1 1 1 C20 bmse000833 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 bmse000833 _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 7 _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 bmse000833 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 1 $software_1 bmse000833 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000833 4 2 bmse000833 4 3 bmse000833 4 4 bmse000833 4 5 bmse000833 4 6 bmse000833 4 7 bmse000833 4 8 bmse000833 4 9 bmse000833 4 10 bmse000833 4 11 bmse000833 4 12 bmse000833 4 13 bmse000833 4 14 bmse000833 4 15 bmse000833 4 16 bmse000833 4 17 bmse000833 4 18 bmse000833 4 19 bmse000833 4 20 bmse000833 4 21 bmse000833 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 74.035 positive bmse000833 4 2 1 72.543 positive bmse000833 4 3 1 49.278 positive bmse000833 4 4 1 48.113 positive bmse000833 4 5 1 43.622 positive bmse000833 4 6 1 37.447 positive bmse000833 4 7 1 37.191 negative bmse000833 4 8 1 36.722 positive bmse000833 4 9 1 36.448 negative bmse000833 4 10 1 34.808 positive bmse000833 4 11 1 32.309 negative bmse000833 4 12 1 31.997 negative bmse000833 4 13 1 31.065 negative bmse000833 4 14 1 29.907 negative bmse000833 4 15 1 28.652 negative bmse000833 4 16 1 28.420 negative bmse000833 4 17 1 27.481 negative bmse000833 4 18 1 24.882 negative bmse000833 4 19 1 23.738 positive bmse000833 4 20 1 17.566 positive bmse000833 4 21 1 13.216 positive bmse000833 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 74.035 1 1 1 1 C21 bmse000833 4 2 1 72.543 1 1 1 1 C16 bmse000833 4 3 1 49.278 1 1 1 1 C19 bmse000833 4 4 1 48.113 1 1 1 1 C18 bmse000833 4 5 1 43.622 1 1 1 1 C15 bmse000833 4 6 1 37.447 1 1 1 1 C14 bmse000833 4 6 1 37.447 1 1 1 1 C17 bmse000833 4 6 1 37.447 1 1 1 1 C20 bmse000833 4 7 1 37.191 1 1 1 1 C13 bmse000833 4 7 1 37.191 1 1 1 1 C6 bmse000833 4 7 1 37.191 1 1 1 1 C5 bmse000833 4 7 1 37.191 1 1 1 1 C11 bmse000833 4 7 1 37.191 1 1 1 1 C12 bmse000833 4 7 1 37.191 1 1 1 1 C10 bmse000833 4 7 1 37.191 1 1 1 1 C4 bmse000833 4 7 1 37.191 1 1 1 1 C9 bmse000833 4 8 1 36.722 1 1 1 1 C14 bmse000833 4 8 1 36.722 1 1 1 1 C17 bmse000833 4 8 1 36.722 1 1 1 1 C20 bmse000833 4 9 1 36.448 1 1 1 1 C13 bmse000833 4 9 1 36.448 1 1 1 1 C6 bmse000833 4 9 1 36.448 1 1 1 1 C5 bmse000833 4 9 1 36.448 1 1 1 1 C11 bmse000833 4 9 1 36.448 1 1 1 1 C12 bmse000833 4 9 1 36.448 1 1 1 1 C10 bmse000833 4 9 1 36.448 1 1 1 1 C4 bmse000833 4 9 1 36.448 1 1 1 1 C9 bmse000833 4 10 1 34.808 1 1 1 1 C14 bmse000833 4 10 1 34.808 1 1 1 1 C17 bmse000833 4 10 1 34.808 1 1 1 1 C20 bmse000833 4 11 1 32.309 1 1 1 1 C13 bmse000833 4 11 1 32.309 1 1 1 1 C6 bmse000833 4 11 1 32.309 1 1 1 1 C5 bmse000833 4 11 1 32.309 1 1 1 1 C11 bmse000833 4 11 1 32.309 1 1 1 1 C12 bmse000833 4 11 1 32.309 1 1 1 1 C10 bmse000833 4 11 1 32.309 1 1 1 1 C4 bmse000833 4 11 1 32.309 1 1 1 1 C9 bmse000833 4 12 1 31.997 1 1 1 1 C13 bmse000833 4 12 1 31.997 1 1 1 1 C6 bmse000833 4 12 1 31.997 1 1 1 1 C5 bmse000833 4 12 1 31.997 1 1 1 1 C11 bmse000833 4 12 1 31.997 1 1 1 1 C12 bmse000833 4 12 1 31.997 1 1 1 1 C10 bmse000833 4 12 1 31.997 1 1 1 1 C4 bmse000833 4 12 1 31.997 1 1 1 1 C9 bmse000833 4 13 1 31.065 1 1 1 1 C13 bmse000833 4 13 1 31.065 1 1 1 1 C6 bmse000833 4 13 1 31.065 1 1 1 1 C5 bmse000833 4 13 1 31.065 1 1 1 1 C11 bmse000833 4 13 1 31.065 1 1 1 1 C12 bmse000833 4 13 1 31.065 1 1 1 1 C10 bmse000833 4 13 1 31.065 1 1 1 1 C4 bmse000833 4 13 1 31.065 1 1 1 1 C9 bmse000833 4 14 1 29.907 1 1 1 1 C13 bmse000833 4 14 1 29.907 1 1 1 1 C6 bmse000833 4 14 1 29.907 1 1 1 1 C5 bmse000833 4 14 1 29.907 1 1 1 1 C11 bmse000833 4 14 1 29.907 1 1 1 1 C12 bmse000833 4 14 1 29.907 1 1 1 1 C10 bmse000833 4 14 1 29.907 1 1 1 1 C4 bmse000833 4 14 1 29.907 1 1 1 1 C9 bmse000833 4 15 1 28.652 1 1 1 1 C13 bmse000833 4 15 1 28.652 1 1 1 1 C6 bmse000833 4 15 1 28.652 1 1 1 1 C5 bmse000833 4 15 1 28.652 1 1 1 1 C11 bmse000833 4 15 1 28.652 1 1 1 1 C12 bmse000833 4 15 1 28.652 1 1 1 1 C10 bmse000833 4 15 1 28.652 1 1 1 1 C4 bmse000833 4 15 1 28.652 1 1 1 1 C9 bmse000833 4 16 1 28.420 1 1 1 1 C7 bmse000833 4 17 1 27.481 1 1 1 1 C13 bmse000833 4 17 1 27.481 1 1 1 1 C6 bmse000833 4 17 1 27.481 1 1 1 1 C5 bmse000833 4 17 1 27.481 1 1 1 1 C11 bmse000833 4 17 1 27.481 1 1 1 1 C12 bmse000833 4 17 1 27.481 1 1 1 1 C10 bmse000833 4 17 1 27.481 1 1 1 1 C4 bmse000833 4 17 1 27.481 1 1 1 1 C9 bmse000833 4 18 1 24.882 1 1 1 1 C8 bmse000833 4 19 1 23.738 1 1 1 1 C2 bmse000833 4 20 1 17.566 1 1 1 1 C1 bmse000833 4 21 1 13.216 1 1 1 1 C3 bmse000833 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 bmse000833 _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 8 _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 bmse000833 5 2 C 13 'Full C' 18854.049891114 bmse000833 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 bmse000833 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000833 5 2 bmse000833 5 3 bmse000833 5 4 bmse000833 5 5 bmse000833 5 6 bmse000833 5 7 bmse000833 5 8 bmse000833 5 9 bmse000833 5 10 bmse000833 5 11 bmse000833 5 12 bmse000833 5 13 bmse000833 5 14 bmse000833 5 15 bmse000833 5 16 bmse000833 5 17 bmse000833 5 18 bmse000833 5 19 bmse000833 5 20 bmse000833 5 21 bmse000833 5 22 bmse000833 5 23 bmse000833 5 24 bmse000833 5 25 bmse000833 5 26 bmse000833 5 27 bmse000833 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 3.955 1JCH bmse000833 5 1 2 74.018 1JCH bmse000833 5 2 1 3.517 1JCH bmse000833 5 2 2 72.476 1JCH bmse000833 5 3 1 1.613 1JCH bmse000833 5 3 2 49.250 1JCH bmse000833 5 4 1 1.836 1JCH bmse000833 5 4 2 48.127 1JCH bmse000833 5 5 1 1.390 1JCH bmse000833 5 5 2 43.611 1JCH bmse000833 5 6 1 1.469 1JCH bmse000833 5 6 2 37.635 1JCH bmse000833 5 7 1 1.796 1JCH bmse000833 5 7 2 37.208 1JCH bmse000833 5 8 1 1.415 1JCH bmse000833 5 8 2 36.724 1JCH bmse000833 5 9 1 1.768 1JCH bmse000833 5 9 2 36.462 1JCH bmse000833 5 10 1 0.975 1JCH bmse000833 5 10 2 36.452 1JCH bmse000833 5 11 1 1.897 1JCH bmse000833 5 11 2 34.808 1JCH bmse000833 5 12 1 1.783 1JCH bmse000833 5 12 2 32.333 1JCH bmse000833 5 13 1 1.329 1JCH bmse000833 5 13 2 32.333 1JCH bmse000833 5 14 1 2.337 1JCH bmse000833 5 14 2 32.013 1JCH bmse000833 5 15 1 2.209 1JCH bmse000833 5 15 2 32.013 1JCH bmse000833 5 16 1 1.595 1JCH bmse000833 5 16 2 31.095 1JCH bmse000833 5 17 1 1.416 1JCH bmse000833 5 17 2 31.095 1JCH bmse000833 5 18 1 1.519 1JCH bmse000833 5 18 2 29.943 1JCH bmse000833 5 19 1 1.869 1JCH bmse000833 5 19 2 28.470 1JCH bmse000833 5 20 1 1.283 1JCH bmse000833 5 20 2 28.491 1JCH bmse000833 5 21 1 1.439 1JCH bmse000833 5 21 2 27.488 1JCH bmse000833 5 22 1 1.169 1JCH bmse000833 5 22 2 27.510 1JCH bmse000833 5 23 1 1.619 1JCH bmse000833 5 23 2 24.919 1JCH bmse000833 5 24 1 1.098 1JCH bmse000833 5 24 2 24.919 1JCH bmse000833 5 25 1 0.927 1JCH bmse000833 5 25 2 23.805 1JCH bmse000833 5 26 1 1.006 1JCH bmse000833 5 26 2 17.614 1JCH bmse000833 5 27 1 0.707 1JCH bmse000833 5 27 2 13.218 1JCH bmse000833 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.955 1 1 1 1 H65 bmse000833 5 1 2 74.018 1 1 1 1 C21 bmse000833 5 2 1 3.517 1 1 1 1 H60 bmse000833 5 2 2 72.476 1 1 1 1 C16 bmse000833 5 3 1 1.613 1 1 1 1 H63 bmse000833 5 3 2 49.250 1 1 1 1 C19 bmse000833 5 4 1 1.836 1 1 1 1 H62 bmse000833 5 4 2 48.127 1 1 1 1 C18 bmse000833 5 5 1 1.390 1 1 1 1 H59 bmse000833 5 5 2 43.611 1 1 1 1 C15 bmse000833 5 6 1 1.469 1 1 1 1 H61 bmse000833 5 6 1 1.469 1 1 1 1 H64 bmse000833 5 6 1 1.469 1 1 1 1 H58 bmse000833 5 6 2 37.635 1 1 1 1 C14 bmse000833 5 6 2 37.635 1 1 1 1 C17 bmse000833 5 6 2 37.635 1 1 1 1 C20 bmse000833 5 7 1 1.796 1 1 1 1 H56 bmse000833 5 7 1 1.796 1 1 1 1 H57 bmse000833 5 7 1 1.796 1 1 1 1 H42 bmse000833 5 7 1 1.796 1 1 1 1 H43 bmse000833 5 7 1 1.796 1 1 1 1 H40 bmse000833 5 7 1 1.796 1 1 1 1 H53 bmse000833 5 7 1 1.796 1 1 1 1 H54 bmse000833 5 7 1 1.796 1 1 1 1 H55 bmse000833 5 7 1 1.796 1 1 1 1 H50 bmse000833 5 7 1 1.796 1 1 1 1 H51 bmse000833 5 7 1 1.796 1 1 1 1 H39 bmse000833 5 7 1 1.796 1 1 1 1 H29 bmse000833 5 7 2 37.208 1 1 1 1 C13 bmse000833 5 7 2 37.208 1 1 1 1 C6 bmse000833 5 7 2 37.208 1 1 1 1 C5 bmse000833 5 7 2 37.208 1 1 1 1 C11 bmse000833 5 7 2 37.208 1 1 1 1 C12 bmse000833 5 7 2 37.208 1 1 1 1 C10 bmse000833 5 7 2 37.208 1 1 1 1 C4 bmse000833 5 8 1 1.415 1 1 1 1 H61 bmse000833 5 8 1 1.415 1 1 1 1 H64 bmse000833 5 8 1 1.415 1 1 1 1 H58 bmse000833 5 8 2 36.724 1 1 1 1 C14 bmse000833 5 8 2 36.724 1 1 1 1 C17 bmse000833 5 8 2 36.724 1 1 1 1 C20 bmse000833 5 9 1 1.768 1 1 1 1 H56 bmse000833 5 9 1 1.768 1 1 1 1 H57 bmse000833 5 9 1 1.768 1 1 1 1 H42 bmse000833 5 9 1 1.768 1 1 1 1 H43 bmse000833 5 9 1 1.768 1 1 1 1 H40 bmse000833 5 9 1 1.768 1 1 1 1 H53 bmse000833 5 9 1 1.768 1 1 1 1 H54 bmse000833 5 9 1 1.768 1 1 1 1 H55 bmse000833 5 9 1 1.768 1 1 1 1 H50 bmse000833 5 9 1 1.768 1 1 1 1 H51 bmse000833 5 9 1 1.768 1 1 1 1 H39 bmse000833 5 9 1 1.768 1 1 1 1 H29 bmse000833 5 9 2 36.462 1 1 1 1 C13 bmse000833 5 9 2 36.462 1 1 1 1 C6 bmse000833 5 9 2 36.462 1 1 1 1 C5 bmse000833 5 9 2 36.462 1 1 1 1 C11 bmse000833 5 9 2 36.462 1 1 1 1 C12 bmse000833 5 9 2 36.462 1 1 1 1 C10 bmse000833 5 9 2 36.462 1 1 1 1 C4 bmse000833 5 10 1 0.975 1 1 1 1 H56 bmse000833 5 10 1 0.975 1 1 1 1 H57 bmse000833 5 10 1 0.975 1 1 1 1 H42 bmse000833 5 10 1 0.975 1 1 1 1 H43 bmse000833 5 10 1 0.975 1 1 1 1 H40 bmse000833 5 10 1 0.975 1 1 1 1 H53 bmse000833 5 10 1 0.975 1 1 1 1 H54 bmse000833 5 10 1 0.975 1 1 1 1 H55 bmse000833 5 10 1 0.975 1 1 1 1 H50 bmse000833 5 10 1 0.975 1 1 1 1 H51 bmse000833 5 10 1 0.975 1 1 1 1 H39 bmse000833 5 10 1 0.975 1 1 1 1 H29 bmse000833 5 10 2 36.452 1 1 1 1 C13 bmse000833 5 10 2 36.452 1 1 1 1 C6 bmse000833 5 10 2 36.452 1 1 1 1 C5 bmse000833 5 10 2 36.452 1 1 1 1 C11 bmse000833 5 10 2 36.452 1 1 1 1 C12 bmse000833 5 10 2 36.452 1 1 1 1 C10 bmse000833 5 10 2 36.452 1 1 1 1 C4 bmse000833 5 11 1 1.897 1 1 1 1 H61 bmse000833 5 11 1 1.897 1 1 1 1 H64 bmse000833 5 11 1 1.897 1 1 1 1 H58 bmse000833 5 11 2 34.808 1 1 1 1 C14 bmse000833 5 11 2 34.808 1 1 1 1 C17 bmse000833 5 11 2 34.808 1 1 1 1 C20 bmse000833 5 12 1 1.783 1 1 1 1 H56 bmse000833 5 12 1 1.783 1 1 1 1 H57 bmse000833 5 12 1 1.783 1 1 1 1 H42 bmse000833 5 12 1 1.783 1 1 1 1 H43 bmse000833 5 12 1 1.783 1 1 1 1 H40 bmse000833 5 12 1 1.783 1 1 1 1 H53 bmse000833 5 12 1 1.783 1 1 1 1 H54 bmse000833 5 12 1 1.783 1 1 1 1 H55 bmse000833 5 12 1 1.783 1 1 1 1 H50 bmse000833 5 12 1 1.783 1 1 1 1 H51 bmse000833 5 12 1 1.783 1 1 1 1 H39 bmse000833 5 12 1 1.783 1 1 1 1 H29 bmse000833 5 12 2 32.333 1 1 1 1 C13 bmse000833 5 12 2 32.333 1 1 1 1 C6 bmse000833 5 12 2 32.333 1 1 1 1 C5 bmse000833 5 12 2 32.333 1 1 1 1 C11 bmse000833 5 12 2 32.333 1 1 1 1 C12 bmse000833 5 12 2 32.333 1 1 1 1 C10 bmse000833 5 12 2 32.333 1 1 1 1 C4 bmse000833 5 13 1 1.329 1 1 1 1 H56 bmse000833 5 13 1 1.329 1 1 1 1 H57 bmse000833 5 13 1 1.329 1 1 1 1 H42 bmse000833 5 13 1 1.329 1 1 1 1 H43 bmse000833 5 13 1 1.329 1 1 1 1 H40 bmse000833 5 13 1 1.329 1 1 1 1 H53 bmse000833 5 13 1 1.329 1 1 1 1 H54 bmse000833 5 13 1 1.329 1 1 1 1 H55 bmse000833 5 13 1 1.329 1 1 1 1 H50 bmse000833 5 13 1 1.329 1 1 1 1 H51 bmse000833 5 13 1 1.329 1 1 1 1 H39 bmse000833 5 13 1 1.329 1 1 1 1 H29 bmse000833 5 13 2 32.333 1 1 1 1 C13 bmse000833 5 13 2 32.333 1 1 1 1 C6 bmse000833 5 13 2 32.333 1 1 1 1 C5 bmse000833 5 13 2 32.333 1 1 1 1 C11 bmse000833 5 13 2 32.333 1 1 1 1 C12 bmse000833 5 13 2 32.333 1 1 1 1 C10 bmse000833 5 13 2 32.333 1 1 1 1 C4 bmse000833 5 14 1 2.337 1 1 1 1 H48 bmse000833 5 14 1 2.337 1 1 1 1 H49 bmse000833 5 14 2 32.013 1 1 1 1 C9 bmse000833 5 15 1 2.209 1 1 1 1 H48 bmse000833 5 15 1 2.209 1 1 1 1 H49 bmse000833 5 15 2 32.013 1 1 1 1 C9 bmse000833 5 16 1 1.595 1 1 1 1 H56 bmse000833 5 16 1 1.595 1 1 1 1 H57 bmse000833 5 16 1 1.595 1 1 1 1 H42 bmse000833 5 16 1 1.595 1 1 1 1 H43 bmse000833 5 16 1 1.595 1 1 1 1 H40 bmse000833 5 16 1 1.595 1 1 1 1 H53 bmse000833 5 16 1 1.595 1 1 1 1 H54 bmse000833 5 16 1 1.595 1 1 1 1 H55 bmse000833 5 16 1 1.595 1 1 1 1 H50 bmse000833 5 16 1 1.595 1 1 1 1 H51 bmse000833 5 16 1 1.595 1 1 1 1 H39 bmse000833 5 16 1 1.595 1 1 1 1 H29 bmse000833 5 16 2 31.095 1 1 1 1 C13 bmse000833 5 16 2 31.095 1 1 1 1 C6 bmse000833 5 16 2 31.095 1 1 1 1 C5 bmse000833 5 16 2 31.095 1 1 1 1 C11 bmse000833 5 16 2 31.095 1 1 1 1 C12 bmse000833 5 16 2 31.095 1 1 1 1 C10 bmse000833 5 16 2 31.095 1 1 1 1 C4 bmse000833 5 17 1 1.416 1 1 1 1 H56 bmse000833 5 17 1 1.416 1 1 1 1 H57 bmse000833 5 17 1 1.416 1 1 1 1 H42 bmse000833 5 17 1 1.416 1 1 1 1 H43 bmse000833 5 17 1 1.416 1 1 1 1 H40 bmse000833 5 17 1 1.416 1 1 1 1 H53 bmse000833 5 17 1 1.416 1 1 1 1 H54 bmse000833 5 17 1 1.416 1 1 1 1 H55 bmse000833 5 17 1 1.416 1 1 1 1 H50 bmse000833 5 17 1 1.416 1 1 1 1 H51 bmse000833 5 17 1 1.416 1 1 1 1 H39 bmse000833 5 17 1 1.416 1 1 1 1 H29 bmse000833 5 17 2 31.095 1 1 1 1 C13 bmse000833 5 17 2 31.095 1 1 1 1 C6 bmse000833 5 17 2 31.095 1 1 1 1 C5 bmse000833 5 17 2 31.095 1 1 1 1 C11 bmse000833 5 17 2 31.095 1 1 1 1 C12 bmse000833 5 17 2 31.095 1 1 1 1 C10 bmse000833 5 17 2 31.095 1 1 1 1 C4 bmse000833 5 18 1 1.519 1 1 1 1 H56 bmse000833 5 18 1 1.519 1 1 1 1 H57 bmse000833 5 18 1 1.519 1 1 1 1 H42 bmse000833 5 18 1 1.519 1 1 1 1 H43 bmse000833 5 18 1 1.519 1 1 1 1 H40 bmse000833 5 18 1 1.519 1 1 1 1 H53 bmse000833 5 18 1 1.519 1 1 1 1 H54 bmse000833 5 18 1 1.519 1 1 1 1 H55 bmse000833 5 18 1 1.519 1 1 1 1 H50 bmse000833 5 18 1 1.519 1 1 1 1 H51 bmse000833 5 18 1 1.519 1 1 1 1 H39 bmse000833 5 18 1 1.519 1 1 1 1 H29 bmse000833 5 18 2 29.943 1 1 1 1 C13 bmse000833 5 18 2 29.943 1 1 1 1 C6 bmse000833 5 18 2 29.943 1 1 1 1 C5 bmse000833 5 18 2 29.943 1 1 1 1 C11 bmse000833 5 18 2 29.943 1 1 1 1 C12 bmse000833 5 18 2 29.943 1 1 1 1 C10 bmse000833 5 18 2 29.943 1 1 1 1 C4 bmse000833 5 19 1 1.869 1 1 1 1 H44 bmse000833 5 19 1 1.869 1 1 1 1 H45 bmse000833 5 19 2 28.470 1 1 1 1 C7 bmse000833 5 20 1 1.283 1 1 1 1 H44 bmse000833 5 20 1 1.283 1 1 1 1 H45 bmse000833 5 20 2 28.491 1 1 1 1 C7 bmse000833 5 21 1 1.439 1 1 1 1 H56 bmse000833 5 21 1 1.439 1 1 1 1 H57 bmse000833 5 21 1 1.439 1 1 1 1 H42 bmse000833 5 21 1 1.439 1 1 1 1 H43 bmse000833 5 21 1 1.439 1 1 1 1 H40 bmse000833 5 21 1 1.439 1 1 1 1 H53 bmse000833 5 21 1 1.439 1 1 1 1 H54 bmse000833 5 21 1 1.439 1 1 1 1 H55 bmse000833 5 21 1 1.439 1 1 1 1 H50 bmse000833 5 21 1 1.439 1 1 1 1 H51 bmse000833 5 21 1 1.439 1 1 1 1 H39 bmse000833 5 21 1 1.439 1 1 1 1 H29 bmse000833 5 21 2 27.488 1 1 1 1 C13 bmse000833 5 21 2 27.488 1 1 1 1 C6 bmse000833 5 21 2 27.488 1 1 1 1 C5 bmse000833 5 21 2 27.488 1 1 1 1 C11 bmse000833 5 21 2 27.488 1 1 1 1 C12 bmse000833 5 21 2 27.488 1 1 1 1 C10 bmse000833 5 21 2 27.488 1 1 1 1 C4 bmse000833 5 22 1 1.169 1 1 1 1 H56 bmse000833 5 22 1 1.169 1 1 1 1 H57 bmse000833 5 22 1 1.169 1 1 1 1 H42 bmse000833 5 22 1 1.169 1 1 1 1 H43 bmse000833 5 22 1 1.169 1 1 1 1 H40 bmse000833 5 22 1 1.169 1 1 1 1 H53 bmse000833 5 22 1 1.169 1 1 1 1 H54 bmse000833 5 22 1 1.169 1 1 1 1 H55 bmse000833 5 22 1 1.169 1 1 1 1 H50 bmse000833 5 22 1 1.169 1 1 1 1 H51 bmse000833 5 22 1 1.169 1 1 1 1 H39 bmse000833 5 22 1 1.169 1 1 1 1 H29 bmse000833 5 22 2 27.510 1 1 1 1 C13 bmse000833 5 22 2 27.510 1 1 1 1 C6 bmse000833 5 22 2 27.510 1 1 1 1 C5 bmse000833 5 22 2 27.510 1 1 1 1 C11 bmse000833 5 22 2 27.510 1 1 1 1 C12 bmse000833 5 22 2 27.510 1 1 1 1 C10 bmse000833 5 22 2 27.510 1 1 1 1 C4 bmse000833 5 23 1 1.619 1 1 1 1 H46 bmse000833 5 23 1 1.619 1 1 1 1 H47 bmse000833 5 23 2 24.919 1 1 1 1 C8 bmse000833 5 24 1 1.098 1 1 1 1 H46 bmse000833 5 24 1 1.098 1 1 1 1 H47 bmse000833 5 24 2 24.919 1 1 1 1 C8 bmse000833 5 25 1 0.927 1 1 1 1 H32 bmse000833 5 25 1 0.927 1 1 1 1 H34 bmse000833 5 25 1 0.927 1 1 1 1 H33 bmse000833 5 25 2 23.805 1 1 1 1 C2 bmse000833 5 26 1 1.006 1 1 1 1 H29 bmse000833 5 26 1 1.006 1 1 1 1 H30 bmse000833 5 26 1 1.006 1 1 1 1 H31 bmse000833 5 26 2 17.614 1 1 1 1 C1 bmse000833 5 27 1 0.707 1 1 1 1 H35 bmse000833 5 27 1 0.707 1 1 1 1 H37 bmse000833 5 27 1 0.707 1 1 1 1 H36 bmse000833 5 27 2 13.218 1 1 1 1 C3 bmse000833 5 stop_ save_