data_bmse000686 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000686 _Entry.Title lithocholic_acid _Entry.Version_type update _Entry.Submission_date 2010-01-20 _Entry.Accession_date 2010-01-20 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-01-20 _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/BMSE000686 _Entry.BMRB_internal_directory_name lithocholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000686 2 Mark Anderson E. bmse000686 3 John Markley L. bmse000686 4 Ravi Rapolu ? bmse000686 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 bmse000686 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000686 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 24 bmse000686 '1H chemical shifts' 40 bmse000686 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 . . 2010-01-20 2010-01-20 original BMRB 'Original spectra from MMC' bmse000686 2 . . 2010-08-17 2010-01-20 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000686 3 . . 2010-11-12 2010-01-20 update BMRB 'Reset sweep widths to those found in parameter files' bmse000686 4 . . 2010-11-12 2010-01-20 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000686 5 . . 2010-11-30 2010-01-20 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000686 6 . . 2011-03-04 2010-01-20 update BMRB 'Fixed peak list ID issue' bmse000686 7 . . 2011-04-04 2010-01-20 update BMRB 'Added Provenance tag to chem_comp' bmse000686 8 . . 2011-04-11 2010-01-20 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000686 9 . . 2011-09-09 2010-01-20 update BMRB 'Brought up to date with latest Dictionary' bmse000686 10 . . 2011-12-14 2010-01-20 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000686 11 . . 2011-12-16 2010-01-20 update BMRB 'Standardized solvent' bmse000686 12 . . 2012-09-13 2010-01-20 update BMRB 'Added PubChem SID 111677824 to database loop' bmse000686 13 . . 2012-10-17 2010-01-20 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000686 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000686 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000686 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000686 _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. bmse000686 1 2 T. Barrett T. ? bmse000686 1 3 D. Benson D. A. bmse000686 1 4 S. Bryant S. H. bmse000686 1 5 K. Canese K. ? bmse000686 1 6 V. Chetvenin V. ? bmse000686 1 7 D. Church D. M. bmse000686 1 8 M. DiCuccio M. ? bmse000686 1 9 R. Edgar R. ? bmse000686 1 10 S. Federhen S. ? bmse000686 1 11 L. Geer L. Y. bmse000686 1 12 W. Helmberg W. ? bmse000686 1 13 Y. Kapustin Y. ? bmse000686 1 14 D. Kenton D. L. bmse000686 1 15 O. Khovayko O. ? bmse000686 1 16 D. Lipman D. J. bmse000686 1 17 T. Madden T. L. bmse000686 1 18 D. Maglott D. R. bmse000686 1 19 J. Ostell J. ? bmse000686 1 20 K. Pruitt K. D. bmse000686 1 21 G. Schuler G. D. bmse000686 1 22 L. Schriml L. M. bmse000686 1 23 E. Sequeira E. ? bmse000686 1 24 S. Sherry S. T. bmse000686 1 25 K. Sirotkin K. ? bmse000686 1 26 A. Souvorov A. ? bmse000686 1 27 G. Starchenko G. ? bmse000686 1 28 T. Suzek T. O. bmse000686 1 29 R. Tatusov R. ? bmse000686 1 30 T. Tatusova T. A. bmse000686 1 31 L. Bagner L. ? bmse000686 1 32 E. Yaschenko E. ? bmse000686 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000686 _Assembly.ID 1 _Assembly.Name 'lithocholic 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 'lithocholic acid' 1 $lithocholic-acid yes native no no bmse000686 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lithocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode lithocholic-acid _Entity.Entry_ID bmse000686 _Entity.ID 1 _Entity.Name 'lithocholic 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 bmse000686 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 bmse000686 _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 $lithocholic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000686 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 bmse000686 _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 $lithocholic-acid 'chemical synthesis' bmse000686 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 bmse000686 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'lithocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000686 _Chem_comp.InChI_code InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O3' _Chem_comp.Formula_weight 376.5726 _Chem_comp.Formula_mono_iso_wt_nat 376.2977451503 _Chem_comp.Formula_mono_iso_wt_13C 400.3782612575 _Chem_comp.Formula_mono_iso_wt_15N 376.2977451503 _Chem_comp.Formula_mono_iso_wt_13C_15N 400.3782612575 _Chem_comp.Image_file_name bmse000686.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000686.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 '3alpha-Hydroxy-5beta-cholanic acid' synonym bmse000686 1 '5-beta-Cholanic acid, 3-alpha-hydroxy-' synonym bmse000686 1 '3alpha-Hydroxy-5beta-cholan-24-oic acid' synonym bmse000686 1 '3-alpha-Hydroxy-5-beta-cholanic acid' synonym bmse000686 1 '(3alpha,5beta)-3-hydroxycholan-24-oic acid' synonym bmse000686 1 '5-beta-Cholan-24-oic acid, 3-alpha-hydroxy-' synonym bmse000686 1 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol synonym bmse000686 1 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol synonym bmse000686 1 '3alpha-hydroxy-5beta-cholan-24-oic acid' synonym bmse000686 1 '5beta-cholanic acid-3alpha-ol' synonym bmse000686 1 3alpha-Hydroxy-5beta-cholanate synonym bmse000686 1 '3alpha-Hydroxycholanic acid' synonym bmse000686 1 '5beta-Cholan-24-oic acid, 3alpha-hydroxy-' synonym bmse000686 1 'Cholan-24-oic acid, 3-hydroxy-, (3-alpha,5-beta)- (9CI)' synonym bmse000686 1 '(3-alpha,5-beta)-3-Hydroxycholan-24-oic acid' synonym bmse000686 1 '3-alpha-Hydroxycholanic acid' synonym bmse000686 1 Lithocholate synonym bmse000686 1 '3alpha-hydroxy-5beta-cholanoic acid' synonym bmse000686 1 'Lithocholic acid' synonym bmse000686 1 '5beta-Cholan-24-oic acid-3alpha-ol' synonym bmse000686 1 'Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)-' synonym bmse000686 1 '3-Hydroxycholan-24-oic acid' synonym bmse000686 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/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 ; INCHI na na bmse000686 1 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHI ALATIS 3.003 bmse000686 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,13R,14S,17R)-3-hydroxy-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 bmse000686 1 ; (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 bmse000686 1 ; (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 bmse000686 1 ; (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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 bmse000686 1 ; (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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_SYSTEMATIC_NAME bmse000686 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(CCC3C2CCC4C3(CCC(C4)O)C)C bmse000686 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C bmse000686 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 O25 O 2.5357 -3.3515 1 bmse000686 1 O26 O 11.7640 3.2695 2 bmse000686 1 O27 O 12.1212 1.5747 3 bmse000686 1 C24 C 7.9288 -0.2992 4 bmse000686 1 C20 C 7.9288 -1.2992 5 bmse000686 1 C18 C 7.0628 -1.7992 6 bmse000686 1 C21 C 6.1968 -1.2992 7 bmse000686 1 C23 C 5.2868 -1.8061 8 bmse000686 1 C19 C 8.8750 0.0055 9 bmse000686 1 C13 C 7.0628 0.2008 10 bmse000686 1 C16 C 5.2787 -2.8477 11 bmse000686 1 C11 C 6.1968 -0.2992 12 bmse000686 1 C8 C 8.8750 -1.6039 13 bmse000686 1 C6 C 7.0789 -2.8407 14 bmse000686 1 C7 C 9.4586 -0.7992 15 bmse000686 1 C5 C 6.1808 -3.3685 16 bmse000686 1 C12 C 4.3599 -1.2420 17 bmse000686 1 C3 C 7.9288 0.7008 18 bmse000686 1 C15 C 9.1857 0.9560 19 bmse000686 1 C14 C 4.3433 -3.3974 20 bmse000686 1 C2 C 5.2945 -0.8061 21 bmse000686 1 C10 C 3.4120 -1.7699 22 bmse000686 1 C17 C 3.4037 -2.8549 23 bmse000686 1 C4 C 10.1642 1.1623 24 bmse000686 1 C1 C 8.5179 1.7003 25 bmse000686 1 C9 C 10.4749 2.1128 26 bmse000686 1 C22 C 11.4534 2.3190 27 bmse000686 1 H64 H 8.0135 -2.0947 28 bmse000686 1 H62 H 7.7587 -2.1939 29 bmse000686 1 H65 H 6.8896 -0.8992 30 bmse000686 1 H63 H 9.6654 0.1296 31 bmse000686 1 H55 H 6.6643 0.6757 32 bmse000686 1 H56 H 7.4613 0.6757 33 bmse000686 1 H60 H 5.2818 -3.6476 34 bmse000686 1 H51 H 5.5862 -0.4069 35 bmse000686 1 H52 H 5.9847 0.2834 36 bmse000686 1 H45 H 8.6240 -2.1708 37 bmse000686 1 H46 H 9.4124 -1.9132 38 bmse000686 1 H41 H 7.2969 -3.4211 39 bmse000686 1 H42 H 7.6880 -2.7252 40 bmse000686 1 H43 H 9.9195 -0.3845 41 bmse000686 1 H44 H 9.9195 -1.2139 42 bmse000686 1 H39 H 5.7835 -3.8444 43 bmse000686 1 H40 H 6.5818 -3.8414 44 bmse000686 1 H53 H 4.7681 -0.7753 45 bmse000686 1 H54 H 3.9700 -0.7599 46 bmse000686 1 H34 H 7.3088 0.7008 47 bmse000686 1 H36 H 7.9288 1.3208 48 bmse000686 1 H35 H 8.5488 0.7008 49 bmse000686 1 H59 H 9.3783 1.5454 50 bmse000686 1 H57 H 3.9460 -3.8733 51 bmse000686 1 H58 H 4.7443 -3.8703 52 bmse000686 1 H31 H 4.6745 -0.8013 53 bmse000686 1 H33 H 5.2993 -0.1861 54 bmse000686 1 H32 H 5.9145 -0.8109 55 bmse000686 1 H49 H 3.2075 -1.1846 56 bmse000686 1 H50 H 2.8004 -1.8713 57 bmse000686 1 H61 H 3.4025 -3.4749 58 bmse000686 1 H37 H 10.1848 0.5426 59 bmse000686 1 H38 H 10.7780 1.0749 60 bmse000686 1 H30 H 8.0564 1.2863 61 bmse000686 1 H29 H 8.1038 2.1618 62 bmse000686 1 H28 H 8.9793 2.1144 63 bmse000686 1 H66 H 2.0000 -3.0395 64 bmse000686 1 H47 H 9.8611 2.2001 65 bmse000686 1 H48 H 10.4543 2.7324 66 bmse000686 1 H67 H 12.3707 3.3974 67 bmse000686 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O25 O1 BMRB bmse000686 1 O26 O2 BMRB bmse000686 1 O27 O3 BMRB bmse000686 1 C24 C4 BMRB bmse000686 1 C20 C5 BMRB bmse000686 1 C18 C6 BMRB bmse000686 1 C21 C7 BMRB bmse000686 1 C23 C8 BMRB bmse000686 1 C19 C9 BMRB bmse000686 1 C13 C10 BMRB bmse000686 1 C16 C11 BMRB bmse000686 1 C11 C12 BMRB bmse000686 1 C8 C13 BMRB bmse000686 1 C6 C14 BMRB bmse000686 1 C7 C15 BMRB bmse000686 1 C5 C16 BMRB bmse000686 1 C12 C17 BMRB bmse000686 1 C3 C18 BMRB bmse000686 1 C15 C19 BMRB bmse000686 1 C14 C20 BMRB bmse000686 1 C2 C21 BMRB bmse000686 1 C10 C22 BMRB bmse000686 1 C17 C23 BMRB bmse000686 1 C4 C24 BMRB bmse000686 1 C1 C25 BMRB bmse000686 1 C9 C26 BMRB bmse000686 1 C22 C27 BMRB bmse000686 1 H64 H28 BMRB bmse000686 1 H62 H29 BMRB bmse000686 1 H65 H30 BMRB bmse000686 1 H63 H31 BMRB bmse000686 1 H55 H32 BMRB bmse000686 1 H56 H33 BMRB bmse000686 1 H60 H34 BMRB bmse000686 1 H51 H35 BMRB bmse000686 1 H52 H36 BMRB bmse000686 1 H45 H37 BMRB bmse000686 1 H46 H38 BMRB bmse000686 1 H41 H39 BMRB bmse000686 1 H42 H40 BMRB bmse000686 1 H43 H41 BMRB bmse000686 1 H44 H42 BMRB bmse000686 1 H39 H43 BMRB bmse000686 1 H40 H44 BMRB bmse000686 1 H53 H45 BMRB bmse000686 1 H54 H46 BMRB bmse000686 1 H34 H47 BMRB bmse000686 1 H36 H48 BMRB bmse000686 1 H35 H49 BMRB bmse000686 1 H59 H50 BMRB bmse000686 1 H57 H51 BMRB bmse000686 1 H58 H52 BMRB bmse000686 1 H31 H53 BMRB bmse000686 1 H33 H54 BMRB bmse000686 1 H32 H55 BMRB bmse000686 1 H49 H56 BMRB bmse000686 1 H50 H57 BMRB bmse000686 1 H61 H58 BMRB bmse000686 1 H37 H59 BMRB bmse000686 1 H38 H60 BMRB bmse000686 1 H30 H61 BMRB bmse000686 1 H29 H62 BMRB bmse000686 1 H28 H63 BMRB bmse000686 1 H66 H64 BMRB bmse000686 1 H47 H65 BMRB bmse000686 1 H48 H66 BMRB bmse000686 1 H67 H67 BMRB bmse000686 1 O25 O25 ALATIS bmse000686 1 O26 O26 ALATIS bmse000686 1 O27 O27 ALATIS bmse000686 1 C24 C24 ALATIS bmse000686 1 C20 C20 ALATIS bmse000686 1 C18 C18 ALATIS bmse000686 1 C21 C21 ALATIS bmse000686 1 C23 C23 ALATIS bmse000686 1 C19 C19 ALATIS bmse000686 1 C13 C13 ALATIS bmse000686 1 C16 C16 ALATIS bmse000686 1 C11 C11 ALATIS bmse000686 1 C8 C8 ALATIS bmse000686 1 C6 C6 ALATIS bmse000686 1 C7 C7 ALATIS bmse000686 1 C5 C5 ALATIS bmse000686 1 C12 C12 ALATIS bmse000686 1 C3 C3 ALATIS bmse000686 1 C15 C15 ALATIS bmse000686 1 C14 C14 ALATIS bmse000686 1 C2 C2 ALATIS bmse000686 1 C10 C10 ALATIS bmse000686 1 C17 C17 ALATIS bmse000686 1 C4 C4 ALATIS bmse000686 1 C1 C1 ALATIS bmse000686 1 C9 C9 ALATIS bmse000686 1 C22 C22 ALATIS bmse000686 1 H64 H64 ALATIS bmse000686 1 H62 H62 ALATIS bmse000686 1 H65 H65 ALATIS bmse000686 1 H63 H63 ALATIS bmse000686 1 H55 H55 ALATIS bmse000686 1 H56 H56 ALATIS bmse000686 1 H60 H60 ALATIS bmse000686 1 H51 H51 ALATIS bmse000686 1 H52 H52 ALATIS bmse000686 1 H45 H45 ALATIS bmse000686 1 H46 H46 ALATIS bmse000686 1 H41 H41 ALATIS bmse000686 1 H42 H42 ALATIS bmse000686 1 H43 H43 ALATIS bmse000686 1 H44 H44 ALATIS bmse000686 1 H39 H39 ALATIS bmse000686 1 H40 H40 ALATIS bmse000686 1 H53 H53 ALATIS bmse000686 1 H54 H54 ALATIS bmse000686 1 H34 H34 ALATIS bmse000686 1 H36 H36 ALATIS bmse000686 1 H35 H35 ALATIS bmse000686 1 H59 H59 ALATIS bmse000686 1 H57 H57 ALATIS bmse000686 1 H58 H58 ALATIS bmse000686 1 H31 H31 ALATIS bmse000686 1 H33 H33 ALATIS bmse000686 1 H32 H32 ALATIS bmse000686 1 H49 H49 ALATIS bmse000686 1 H50 H50 ALATIS bmse000686 1 H61 H61 ALATIS bmse000686 1 H37 H37 ALATIS bmse000686 1 H38 H38 ALATIS bmse000686 1 H30 H30 ALATIS bmse000686 1 H29 H29 ALATIS bmse000686 1 H28 H28 ALATIS bmse000686 1 H66 H66 ALATIS bmse000686 1 H47 H47 ALATIS bmse000686 1 H48 H48 ALATIS bmse000686 1 H67 H67 ALATIS bmse000686 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 C17 O25 bmse000686 1 2 covalent SING O25 H66 bmse000686 1 3 covalent SING O26 C22 bmse000686 1 4 covalent SING O26 H67 bmse000686 1 5 covalent DOUB O27 C22 bmse000686 1 6 covalent SING C24 C20 bmse000686 1 7 covalent SING C24 C19 bmse000686 1 8 covalent SING C24 C13 bmse000686 1 9 covalent SING C24 C3 bmse000686 1 10 covalent SING C20 C18 bmse000686 1 11 covalent SING C20 C8 bmse000686 1 12 covalent SING C20 H64 bmse000686 1 13 covalent SING C18 C21 bmse000686 1 14 covalent SING C18 C6 bmse000686 1 15 covalent SING C18 H62 bmse000686 1 16 covalent SING C21 C23 bmse000686 1 17 covalent SING C21 C11 bmse000686 1 18 covalent SING C21 H65 bmse000686 1 19 covalent SING C23 C16 bmse000686 1 20 covalent SING C23 C12 bmse000686 1 21 covalent SING C23 C2 bmse000686 1 22 covalent SING C19 C7 bmse000686 1 23 covalent SING C19 C15 bmse000686 1 24 covalent SING C19 H63 bmse000686 1 25 covalent SING C13 C11 bmse000686 1 26 covalent SING C13 H55 bmse000686 1 27 covalent SING C13 H56 bmse000686 1 28 covalent SING C16 C5 bmse000686 1 29 covalent SING C16 C14 bmse000686 1 30 covalent SING C16 H60 bmse000686 1 31 covalent SING C11 H51 bmse000686 1 32 covalent SING C11 H52 bmse000686 1 33 covalent SING C8 C7 bmse000686 1 34 covalent SING C8 H45 bmse000686 1 35 covalent SING C8 H46 bmse000686 1 36 covalent SING C6 C5 bmse000686 1 37 covalent SING C6 H41 bmse000686 1 38 covalent SING C6 H42 bmse000686 1 39 covalent SING C7 H43 bmse000686 1 40 covalent SING C7 H44 bmse000686 1 41 covalent SING C5 H39 bmse000686 1 42 covalent SING C5 H40 bmse000686 1 43 covalent SING C12 C10 bmse000686 1 44 covalent SING C12 H53 bmse000686 1 45 covalent SING C12 H54 bmse000686 1 46 covalent SING C3 H34 bmse000686 1 47 covalent SING C3 H36 bmse000686 1 48 covalent SING C3 H35 bmse000686 1 49 covalent SING C15 C4 bmse000686 1 50 covalent SING C15 C1 bmse000686 1 51 covalent SING C15 H59 bmse000686 1 52 covalent SING C14 C17 bmse000686 1 53 covalent SING C14 H57 bmse000686 1 54 covalent SING C14 H58 bmse000686 1 55 covalent SING C2 H31 bmse000686 1 56 covalent SING C2 H33 bmse000686 1 57 covalent SING C2 H32 bmse000686 1 58 covalent SING C10 C17 bmse000686 1 59 covalent SING C10 H49 bmse000686 1 60 covalent SING C10 H50 bmse000686 1 61 covalent SING C17 H61 bmse000686 1 62 covalent SING C4 C9 bmse000686 1 63 covalent SING C4 H37 bmse000686 1 64 covalent SING C4 H38 bmse000686 1 65 covalent SING C1 H30 bmse000686 1 66 covalent SING C1 H29 bmse000686 1 67 covalent SING C1 H28 bmse000686 1 68 covalent SING C9 C22 bmse000686 1 69 covalent SING C9 H47 bmse000686 1 70 covalent SING C9 H48 bmse000686 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 111677824 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 9903 cid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 6705 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 7850891 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 48425248 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 8145633 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 153125 sid 'lithocholic acid' 'matching entry' bmse000686 1 no PubChem 24896429 sid 'lithocholic acid' 'matching entry' bmse000686 1 no 'CAS Registry' 434-13-9 'registry number' 'lithocholic acid' 'matching entry' bmse000686 1 no Sigma-Aldrich L6250_SIGMA ? 'lithocholic acid' 'matching entry' bmse000686 1 no ChEBI CHEBI:16325 ? 'lithocholic acid' 'matching entry' bmse000686 1 no 'EPA DSSTox' 33611 ? 'lithocholic acid' 'matching entry' bmse000686 1 no LipidMAPS LMST04010003 ? 'lithocholic acid' 'matching entry' bmse000686 1 no HSDB 4113 ? 'lithocholic acid' 'matching entry' bmse000686 1 no ChemIDplus 000434139 ? 'lithocholic acid' 'matching entry' bmse000686 1 no EINECS 207-099-1 ? 'lithocholic acid' 'matching entry' bmse000686 1 no KEGG C03990 'compound ID' 'lithocholic acid' 'matching entry' bmse000686 1 no CCRIS 363 ? 'lithocholic acid' 'matching entry' bmse000686 1 no 'Beilstein Handbook Reference' 4-10-00-00785 ? 'lithocholic acid' 'matching entry' bmse000686 1 yes MMCD cq_02342 ? 'lithocholic acid' 'matching entry' bmse000686 1 yes MDL MFCD00003682 ? 'lithocholic acid' 'matching entry' bmse000686 1 no PDB 4OA 'Chemical Component' 'lithocholic acid' 'matching entry' bmse000686 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 bmse000686 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000686 _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 'lithocholic acid' 'natural abundance' 1 $lithocholic-acid Solute Saturated 1 Sigma 'lithocholic acid' n/a bmse000686 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000686 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000686 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 bmse000686 _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 bmse000686 1 temperature 298 K bmse000686 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000686 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000686 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000686 1 Processing bmse000686 1 'Data analysis' bmse000686 1 'Peak picking' bmse000686 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000686 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000686 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000686 2 Processing bmse000686 2 'Data analysis' bmse000686 2 'Peak picking' bmse000686 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000686 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000686 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000686 3 'Peak picking' bmse000686 3 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 bmse000686 _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 bmse000686 _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 bmse000686 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000686 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' bmse000686 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000686 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000686 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000686 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 bmse000686 _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 bmse000686 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000686 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 bmse000686 _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 bmse000686 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000686 1 3 '1D 13C' 1 $sample_1 bmse000686 1 4 '1D DEPT90' 1 $sample_1 bmse000686 1 5 '1D DEPT135' 1 $sample_1 bmse000686 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000686 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000686 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000686 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 bmse000686 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 43.524 4 C4 bmse000686 1 2 1 1 1 C20 C 13 57.455 4 C5 bmse000686 1 3 1 1 1 C18 C 13 36.840 4 C6 bmse000686 1 4 1 1 1 C21 C 13 41.398 1 C7 bmse000686 1 5 1 1 1 C23 C 13 35.330 4 C8 bmse000686 1 6 1 1 1 C19 C 13 57.121 4 C9 bmse000686 1 7 1 1 1 C13 C 13 41.117 4 C10 bmse000686 1 8 1 1 1 C16 C 13 43.174 1 C11 bmse000686 1 9 1 1 1 C11 C 13 36.275 4 C12 bmse000686 1 10 1 1 1 C8 C 13 31.925 4 C13 bmse000686 1 11 1 1 1 C6 C 13 31.778 4 C14 bmse000686 1 12 1 1 1 C7 C 13 30.876 4 C15 bmse000686 1 13 1 1 1 C5 C 13 28.906 4 C16 bmse000686 1 14 1 1 1 C12 C 13 28.064 4 C17 bmse000686 1 15 1 1 1 C3 C 13 12.383 1 C18 bmse000686 1 16 1 1 1 C15 C 13 36.296 4 C19 bmse000686 1 17 1 1 1 C14 C 13 27.301 4 C20 bmse000686 1 18 1 1 1 C2 C 13 23.859 1 C21 bmse000686 1 19 1 1 1 C10 C 13 24.97 4 C22 bmse000686 1 20 1 1 1 C17 C 13 71.813 1 C23 bmse000686 1 21 1 1 1 C4 C 13 21.614 4 C24 bmse000686 1 22 1 1 1 C1 C 13 18.657 1 C25 bmse000686 1 23 1 1 1 C9 C 13 41.117 4 C26 bmse000686 1 24 1 1 1 C22 C 13 177.117 1 C27 bmse000686 1 25 1 1 1 H64 H 1 2.012 4 H28 bmse000686 1 26 1 1 1 H62 H 1 1.886 4 H29 bmse000686 1 27 1 1 1 H65 H 1 1.789 4 H30 bmse000686 1 28 1 1 1 H63 H 1 1.618 4 H31 bmse000686 1 29 1 1 1 H55 H 1 1.237 4 H32 bmse000686 1 30 1 1 1 H56 H 1 2.012 4 H33 bmse000686 1 31 1 1 1 H60 H 1 1.886 4 H34 bmse000686 1 32 1 1 1 H51 H 1 1.789 4 H35 bmse000686 1 33 1 1 1 H52 H 1 1.618 4 H36 bmse000686 1 34 1 1 1 H45 H 1 1.237 4 H37 bmse000686 1 35 1 1 1 H46 H 1 2.012 4 H38 bmse000686 1 36 1 1 1 H41 H 1 1.886 4 H39 bmse000686 1 37 1 1 1 H42 H 1 1.789 4 H40 bmse000686 1 38 1 1 1 H43 H 1 1.618 4 H41 bmse000686 1 39 1 1 1 H44 H 1 1.237 4 H42 bmse000686 1 40 1 1 1 H39 H 1 2.012 4 H43 bmse000686 1 41 1 1 1 H40 H 1 1.886 4 H44 bmse000686 1 42 1 1 1 H53 H 1 1.789 4 H45 bmse000686 1 43 1 1 1 H54 H 1 1.618 4 H46 bmse000686 1 44 1 1 1 H34 H 1 0.685 4 H47 bmse000686 1 45 1 1 1 H36 H 1 0.685 4 H48 bmse000686 1 46 1 1 1 H35 H 1 0.685 4 H49 bmse000686 1 47 1 1 1 H59 H 1 1.237 4 H50 bmse000686 1 48 1 1 1 H57 H 1 2.012 4 H51 bmse000686 1 49 1 1 1 H58 H 1 1.886 4 H52 bmse000686 1 50 1 1 1 H31 H 1 .952 4 H53 bmse000686 1 51 1 1 1 H33 H 1 .938 4 H54 bmse000686 1 52 1 1 1 H32 H 1 .952 4 H55 bmse000686 1 53 1 1 1 H49 H 1 1.789 4 H56 bmse000686 1 54 1 1 1 H50 H 1 1.618 4 H57 bmse000686 1 55 1 1 1 H61 H 1 3.529 4 H58 bmse000686 1 56 1 1 1 H37 H 1 1.237 4 H59 bmse000686 1 57 1 1 1 H38 H 1 2.012 4 H60 bmse000686 1 58 1 1 1 H30 H 1 .938 4 H61 bmse000686 1 59 1 1 1 H29 H 1 .952 4 H62 bmse000686 1 60 1 1 1 H28 H 1 .938 4 H63 bmse000686 1 61 1 1 1 H66 H 1 1.886 4 H64 bmse000686 1 62 1 1 1 H47 H 1 2.293 4 H65 bmse000686 1 63 1 1 1 H48 H 1 2.175 4 H66 bmse000686 1 64 1 1 1 H67 H 1 1.789 4 H67 bmse000686 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 bmse000686 1 1 5 bmse000686 1 2 2 bmse000686 1 2 6 bmse000686 1 3 3 bmse000686 1 3 16 bmse000686 1 4 7 bmse000686 1 4 9 bmse000686 1 4 10 bmse000686 1 4 11 bmse000686 1 4 12 bmse000686 1 4 13 bmse000686 1 4 14 bmse000686 1 4 17 bmse000686 1 4 19 bmse000686 1 4 21 bmse000686 1 4 23 bmse000686 1 5 25 bmse000686 1 5 26 bmse000686 1 5 27 bmse000686 1 5 28 bmse000686 1 5 29 bmse000686 1 5 30 bmse000686 1 5 31 bmse000686 1 5 32 bmse000686 1 5 33 bmse000686 1 5 34 bmse000686 1 5 35 bmse000686 1 5 36 bmse000686 1 5 37 bmse000686 1 5 38 bmse000686 1 5 39 bmse000686 1 5 40 bmse000686 1 5 41 bmse000686 1 5 42 bmse000686 1 5 43 bmse000686 1 5 47 bmse000686 1 5 48 bmse000686 1 5 49 bmse000686 1 5 53 bmse000686 1 5 54 bmse000686 1 5 56 bmse000686 1 5 57 bmse000686 1 5 61 bmse000686 1 5 64 bmse000686 1 6 50 bmse000686 1 6 51 bmse000686 1 6 52 bmse000686 1 6 58 bmse000686 1 6 59 bmse000686 1 6 60 bmse000686 1 7 62 bmse000686 1 7 63 bmse000686 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 bmse000686 _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 bmse000686 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 bmse000686 1 2 $software_2 bmse000686 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000686 1 2 bmse000686 1 3 bmse000686 1 4 bmse000686 1 5 bmse000686 1 6 bmse000686 1 7 bmse000686 1 8 bmse000686 1 9 bmse000686 1 10 bmse000686 1 11 bmse000686 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 bmse000686 1 2 1 integration bmse000686 1 3 1 integration bmse000686 1 4 1 integration bmse000686 1 5 2 integration bmse000686 1 6 3 integration bmse000686 1 7 2 integration bmse000686 1 8 20 integration bmse000686 1 9 2 integration bmse000686 1 10 5 integration bmse000686 1 11 3 integration bmse000686 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 3.529 m bmse000686 1 2 1 2.293 m bmse000686 1 3 1 2.175 m bmse000686 1 4 1 2.012 m bmse000686 1 5 1 1.886 m bmse000686 1 6 1 1.789 m bmse000686 1 7 1 1.618 m bmse000686 1 8 1 1.237 m bmse000686 1 9 1 0.952 s bmse000686 1 10 1 0.938 s bmse000686 1 11 1 0.685 s bmse000686 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 3.529 1 1 1 H61 bmse000686 1 2 1 2.293 1 1 1 H47 bmse000686 1 2 1 2.293 1 1 1 H48 bmse000686 1 3 1 2.175 1 1 1 H47 bmse000686 1 3 1 2.175 1 1 1 H48 bmse000686 1 4 1 2.012 1 1 1 H64 bmse000686 1 4 1 2.012 1 1 1 H62 bmse000686 1 4 1 2.012 1 1 1 H65 bmse000686 1 4 1 2.012 1 1 1 H63 bmse000686 1 4 1 2.012 1 1 1 H55 bmse000686 1 4 1 2.012 1 1 1 H56 bmse000686 1 4 1 2.012 1 1 1 H60 bmse000686 1 4 1 2.012 1 1 1 H51 bmse000686 1 4 1 2.012 1 1 1 H52 bmse000686 1 4 1 2.012 1 1 1 H45 bmse000686 1 4 1 2.012 1 1 1 H46 bmse000686 1 4 1 2.012 1 1 1 H41 bmse000686 1 4 1 2.012 1 1 1 H42 bmse000686 1 4 1 2.012 1 1 1 H43 bmse000686 1 4 1 2.012 1 1 1 H44 bmse000686 1 4 1 2.012 1 1 1 H39 bmse000686 1 4 1 2.012 1 1 1 H40 bmse000686 1 4 1 2.012 1 1 1 H53 bmse000686 1 4 1 2.012 1 1 1 H54 bmse000686 1 4 1 2.012 1 1 1 H59 bmse000686 1 4 1 2.012 1 1 1 H57 bmse000686 1 4 1 2.012 1 1 1 H58 bmse000686 1 4 1 2.012 1 1 1 H49 bmse000686 1 4 1 2.012 1 1 1 H50 bmse000686 1 4 1 2.012 1 1 1 H37 bmse000686 1 4 1 2.012 1 1 1 H38 bmse000686 1 5 1 1.886 1 1 1 H64 bmse000686 1 5 1 1.886 1 1 1 H62 bmse000686 1 5 1 1.886 1 1 1 H65 bmse000686 1 5 1 1.886 1 1 1 H63 bmse000686 1 5 1 1.886 1 1 1 H55 bmse000686 1 5 1 1.886 1 1 1 H56 bmse000686 1 5 1 1.886 1 1 1 H60 bmse000686 1 5 1 1.886 1 1 1 H51 bmse000686 1 5 1 1.886 1 1 1 H52 bmse000686 1 5 1 1.886 1 1 1 H45 bmse000686 1 5 1 1.886 1 1 1 H46 bmse000686 1 5 1 1.886 1 1 1 H41 bmse000686 1 5 1 1.886 1 1 1 H42 bmse000686 1 5 1 1.886 1 1 1 H43 bmse000686 1 5 1 1.886 1 1 1 H44 bmse000686 1 5 1 1.886 1 1 1 H39 bmse000686 1 5 1 1.886 1 1 1 H40 bmse000686 1 5 1 1.886 1 1 1 H53 bmse000686 1 5 1 1.886 1 1 1 H54 bmse000686 1 5 1 1.886 1 1 1 H59 bmse000686 1 5 1 1.886 1 1 1 H57 bmse000686 1 5 1 1.886 1 1 1 H58 bmse000686 1 5 1 1.886 1 1 1 H49 bmse000686 1 5 1 1.886 1 1 1 H50 bmse000686 1 5 1 1.886 1 1 1 H37 bmse000686 1 5 1 1.886 1 1 1 H38 bmse000686 1 6 1 1.789 1 1 1 H64 bmse000686 1 6 1 1.789 1 1 1 H62 bmse000686 1 6 1 1.789 1 1 1 H65 bmse000686 1 6 1 1.789 1 1 1 H63 bmse000686 1 6 1 1.789 1 1 1 H55 bmse000686 1 6 1 1.789 1 1 1 H56 bmse000686 1 6 1 1.789 1 1 1 H60 bmse000686 1 6 1 1.789 1 1 1 H51 bmse000686 1 6 1 1.789 1 1 1 H52 bmse000686 1 6 1 1.789 1 1 1 H45 bmse000686 1 6 1 1.789 1 1 1 H46 bmse000686 1 6 1 1.789 1 1 1 H41 bmse000686 1 6 1 1.789 1 1 1 H42 bmse000686 1 6 1 1.789 1 1 1 H43 bmse000686 1 6 1 1.789 1 1 1 H44 bmse000686 1 6 1 1.789 1 1 1 H39 bmse000686 1 6 1 1.789 1 1 1 H40 bmse000686 1 6 1 1.789 1 1 1 H53 bmse000686 1 6 1 1.789 1 1 1 H54 bmse000686 1 6 1 1.789 1 1 1 H59 bmse000686 1 6 1 1.789 1 1 1 H57 bmse000686 1 6 1 1.789 1 1 1 H58 bmse000686 1 6 1 1.789 1 1 1 H49 bmse000686 1 6 1 1.789 1 1 1 H50 bmse000686 1 6 1 1.789 1 1 1 H37 bmse000686 1 6 1 1.789 1 1 1 H38 bmse000686 1 7 1 1.618 1 1 1 H64 bmse000686 1 7 1 1.618 1 1 1 H62 bmse000686 1 7 1 1.618 1 1 1 H65 bmse000686 1 7 1 1.618 1 1 1 H63 bmse000686 1 7 1 1.618 1 1 1 H55 bmse000686 1 7 1 1.618 1 1 1 H56 bmse000686 1 7 1 1.618 1 1 1 H60 bmse000686 1 7 1 1.618 1 1 1 H51 bmse000686 1 7 1 1.618 1 1 1 H52 bmse000686 1 7 1 1.618 1 1 1 H45 bmse000686 1 7 1 1.618 1 1 1 H46 bmse000686 1 7 1 1.618 1 1 1 H41 bmse000686 1 7 1 1.618 1 1 1 H42 bmse000686 1 7 1 1.618 1 1 1 H43 bmse000686 1 7 1 1.618 1 1 1 H44 bmse000686 1 7 1 1.618 1 1 1 H39 bmse000686 1 7 1 1.618 1 1 1 H40 bmse000686 1 7 1 1.618 1 1 1 H53 bmse000686 1 7 1 1.618 1 1 1 H54 bmse000686 1 7 1 1.618 1 1 1 H59 bmse000686 1 7 1 1.618 1 1 1 H57 bmse000686 1 7 1 1.618 1 1 1 H58 bmse000686 1 7 1 1.618 1 1 1 H49 bmse000686 1 7 1 1.618 1 1 1 H50 bmse000686 1 7 1 1.618 1 1 1 H37 bmse000686 1 7 1 1.618 1 1 1 H38 bmse000686 1 8 1 1.237 1 1 1 H64 bmse000686 1 8 1 1.237 1 1 1 H62 bmse000686 1 8 1 1.237 1 1 1 H65 bmse000686 1 8 1 1.237 1 1 1 H63 bmse000686 1 8 1 1.237 1 1 1 H55 bmse000686 1 8 1 1.237 1 1 1 H56 bmse000686 1 8 1 1.237 1 1 1 H60 bmse000686 1 8 1 1.237 1 1 1 H51 bmse000686 1 8 1 1.237 1 1 1 H52 bmse000686 1 8 1 1.237 1 1 1 H45 bmse000686 1 8 1 1.237 1 1 1 H46 bmse000686 1 8 1 1.237 1 1 1 H41 bmse000686 1 8 1 1.237 1 1 1 H42 bmse000686 1 8 1 1.237 1 1 1 H43 bmse000686 1 8 1 1.237 1 1 1 H44 bmse000686 1 8 1 1.237 1 1 1 H39 bmse000686 1 8 1 1.237 1 1 1 H40 bmse000686 1 8 1 1.237 1 1 1 H53 bmse000686 1 8 1 1.237 1 1 1 H54 bmse000686 1 8 1 1.237 1 1 1 H59 bmse000686 1 8 1 1.237 1 1 1 H57 bmse000686 1 8 1 1.237 1 1 1 H58 bmse000686 1 8 1 1.237 1 1 1 H49 bmse000686 1 8 1 1.237 1 1 1 H50 bmse000686 1 8 1 1.237 1 1 1 H37 bmse000686 1 8 1 1.237 1 1 1 H38 bmse000686 1 9 1 0.952 1 1 1 H31 bmse000686 1 9 1 0.952 1 1 1 H33 bmse000686 1 9 1 0.952 1 1 1 H32 bmse000686 1 9 1 0.952 1 1 1 H30 bmse000686 1 9 1 0.952 1 1 1 H29 bmse000686 1 9 1 0.952 1 1 1 H28 bmse000686 1 10 1 0.938 1 1 1 H31 bmse000686 1 10 1 0.938 1 1 1 H33 bmse000686 1 10 1 0.938 1 1 1 H32 bmse000686 1 10 1 0.938 1 1 1 H30 bmse000686 1 10 1 0.938 1 1 1 H29 bmse000686 1 10 1 0.938 1 1 1 H28 bmse000686 1 11 1 0.685 1 1 1 H34 bmse000686 1 11 1 0.685 1 1 1 H36 bmse000686 1 11 1 0.685 1 1 1 H35 bmse000686 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000686 1 2 bmse000686 1 3 bmse000686 1 4 bmse000686 1 5 bmse000686 1 6 bmse000686 1 7 bmse000686 1 8 bmse000686 1 9 bmse000686 1 10 bmse000686 1 11 bmse000686 1 12 bmse000686 1 13 bmse000686 1 14 bmse000686 1 15 bmse000686 1 16 bmse000686 1 17 bmse000686 1 18 bmse000686 1 19 bmse000686 1 20 bmse000686 1 21 bmse000686 1 22 bmse000686 1 23 bmse000686 1 24 bmse000686 1 25 bmse000686 1 26 bmse000686 1 27 bmse000686 1 28 bmse000686 1 29 bmse000686 1 30 bmse000686 1 31 bmse000686 1 32 bmse000686 1 33 bmse000686 1 34 bmse000686 1 35 bmse000686 1 36 bmse000686 1 37 bmse000686 1 38 bmse000686 1 39 bmse000686 1 40 bmse000686 1 41 bmse000686 1 42 bmse000686 1 43 bmse000686 1 44 bmse000686 1 45 bmse000686 1 46 bmse000686 1 47 bmse000686 1 48 bmse000686 1 49 bmse000686 1 50 bmse000686 1 51 bmse000686 1 52 bmse000686 1 53 bmse000686 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 6.314 Height bmse000686 1 2 4.179 Height bmse000686 1 3 2.893 Height bmse000686 1 4 -0.475 Height bmse000686 1 5 1.701 Height bmse000686 1 6 2.362 Height bmse000686 1 7 2.581 Height bmse000686 1 8 5.324 Height bmse000686 1 9 3.880 Height bmse000686 1 10 4.100 Height bmse000686 1 11 3.351 Height bmse000686 1 12 2.815 Height bmse000686 1 13 4.790 Height bmse000686 1 14 5.190 Height bmse000686 1 15 3.069 Height bmse000686 1 16 1.962 Height bmse000686 1 17 5.716 Height bmse000686 1 18 5.910 Height bmse000686 1 19 4.710 Height bmse000686 1 20 6.683 Height bmse000686 1 21 8.467 Height bmse000686 1 22 4.935 Height bmse000686 1 23 9.154 Height bmse000686 1 24 10.207 Height bmse000686 1 25 8.763 Height bmse000686 1 26 11.310 Height bmse000686 1 27 9.459 Height bmse000686 1 28 8.012 Height bmse000686 1 29 2.708 Height bmse000686 1 30 9.145 Height bmse000686 1 31 6.603 Height bmse000686 1 32 11.690 Height bmse000686 1 33 20.855 Height bmse000686 1 34 17.346 Height bmse000686 1 35 17.434 Height bmse000686 1 36 7.657 Height bmse000686 1 37 10.979 Height bmse000686 1 38 11.532 Height bmse000686 1 39 12.047 Height bmse000686 1 40 13.179 Height bmse000686 1 41 10.260 Height bmse000686 1 42 4.868 Height bmse000686 1 43 5.288 Height bmse000686 1 44 5.454 Height bmse000686 1 45 4.088 Height bmse000686 1 46 7.880 Height bmse000686 1 47 11.591 Height bmse000686 1 48 28.188 Height bmse000686 1 49 2.804 Height bmse000686 1 50 9.965 Height bmse000686 1 51 38.465 Height bmse000686 1 52 98.827 Height bmse000686 1 53 64.169 Height bmse000686 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 3.529 bmse000686 1 2 1 3.519 bmse000686 1 3 1 3.506 bmse000686 1 4 1 2.677 bmse000686 1 5 1 2.323 bmse000686 1 6 1 2.312 bmse000686 1 7 1 2.304 bmse000686 1 8 1 2.293 bmse000686 1 9 1 2.282 bmse000686 1 10 1 2.273 bmse000686 1 11 1 2.263 bmse000686 1 12 1 2.199 bmse000686 1 13 1 2.183 bmse000686 1 14 1 2.167 bmse000686 1 15 1 2.153 bmse000686 1 16 1 2.136 bmse000686 1 17 1 2.020 bmse000686 1 18 1 1.996 bmse000686 1 19 1 1.903 bmse000686 1 20 1 1.892 bmse000686 1 21 1 1.884 bmse000686 1 22 1 1.856 bmse000686 1 23 1 1.812 bmse000686 1 24 1 1.806 bmse000686 1 25 1 1.799 bmse000686 1 26 1 1.787 bmse000686 1 27 1 1.778 bmse000686 1 28 1 1.765 bmse000686 1 29 1 1.739 bmse000686 1 30 1 1.618 bmse000686 1 31 1 1.495 bmse000686 1 32 1 1.467 bmse000686 1 33 1 1.444 bmse000686 1 34 1 1.424 bmse000686 1 35 1 1.419 bmse000686 1 36 1 1.377 bmse000686 1 37 1 1.346 bmse000686 1 38 1 1.320 bmse000686 1 39 1 1.292 bmse000686 1 40 1 1.284 bmse000686 1 41 1 1.258 bmse000686 1 42 1 1.222 bmse000686 1 43 1 1.198 bmse000686 1 44 1 1.192 bmse000686 1 45 1 1.173 bmse000686 1 46 1 1.156 bmse000686 1 47 1 1.137 bmse000686 1 48 1 1.108 bmse000686 1 49 1 1.061 bmse000686 1 50 1 0.962 bmse000686 1 51 1 0.951 bmse000686 1 52 1 0.937 bmse000686 1 53 1 0.685 bmse000686 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 bmse000686 _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 bmse000686 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 bmse000686 2 2 $software_2 bmse000686 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000686 2 2 bmse000686 2 3 bmse000686 2 4 bmse000686 2 5 bmse000686 2 6 bmse000686 2 7 bmse000686 2 8 bmse000686 2 9 bmse000686 2 10 bmse000686 2 11 bmse000686 2 12 bmse000686 2 13 bmse000686 2 14 bmse000686 2 15 bmse000686 2 16 bmse000686 2 17 bmse000686 2 18 bmse000686 2 19 bmse000686 2 20 bmse000686 2 21 bmse000686 2 22 bmse000686 2 23 bmse000686 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 1 177.117 bmse000686 2 2 1 71.813 bmse000686 2 3 1 57.455 bmse000686 2 4 1 57.121 bmse000686 2 5 1 43.524 bmse000686 2 6 1 43.174 bmse000686 2 7 1 41.398 bmse000686 2 8 1 41.117 bmse000686 2 9 1 36.84 bmse000686 2 10 1 36.296 bmse000686 2 11 1 36.275 bmse000686 2 12 1 35.33 bmse000686 2 13 1 31.925 bmse000686 2 14 1 31.778 bmse000686 2 15 1 30.876 bmse000686 2 16 1 28.906 bmse000686 2 17 1 28.064 bmse000686 2 18 1 27.301 bmse000686 2 19 1 24.97 bmse000686 2 20 1 23.859 bmse000686 2 21 1 21.614 bmse000686 2 22 1 18.657 bmse000686 2 23 1 12.383 bmse000686 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 1 177.117 1 1 1 C22 bmse000686 2 2 1 71.813 1 1 1 C17 bmse000686 2 3 1 57.455 1 1 1 C19 bmse000686 2 3 1 57.455 1 1 1 C20 bmse000686 2 4 1 57.121 1 1 1 C19 bmse000686 2 4 1 57.121 1 1 1 C20 bmse000686 2 5 1 43.524 1 1 1 C23 bmse000686 2 5 1 43.524 1 1 1 C24 bmse000686 2 6 1 43.174 1 1 1 C16 bmse000686 2 7 1 41.398 1 1 1 C21 bmse000686 2 8 1 41.117 1 1 1 C13 bmse000686 2 8 1 41.117 1 1 1 C11 bmse000686 2 8 1 41.117 1 1 1 C8 bmse000686 2 8 1 41.117 1 1 1 C6 bmse000686 2 8 1 41.117 1 1 1 C7 bmse000686 2 8 1 41.117 1 1 1 C5 bmse000686 2 8 1 41.117 1 1 1 C12 bmse000686 2 8 1 41.117 1 1 1 C14 bmse000686 2 8 1 41.117 1 1 1 C10 bmse000686 2 8 1 41.117 1 1 1 C4 bmse000686 2 8 1 41.117 1 1 1 C9 bmse000686 2 9 1 36.84 1 1 1 C18 bmse000686 2 9 1 36.84 1 1 1 C15 bmse000686 2 10 1 36.296 1 1 1 C18 bmse000686 2 10 1 36.296 1 1 1 C15 bmse000686 2 11 1 36.275 1 1 1 C13 bmse000686 2 11 1 36.275 1 1 1 C11 bmse000686 2 11 1 36.275 1 1 1 C8 bmse000686 2 11 1 36.275 1 1 1 C6 bmse000686 2 11 1 36.275 1 1 1 C7 bmse000686 2 11 1 36.275 1 1 1 C5 bmse000686 2 11 1 36.275 1 1 1 C12 bmse000686 2 11 1 36.275 1 1 1 C14 bmse000686 2 11 1 36.275 1 1 1 C10 bmse000686 2 11 1 36.275 1 1 1 C4 bmse000686 2 11 1 36.275 1 1 1 C9 bmse000686 2 12 1 35.33 1 1 1 C23 bmse000686 2 12 1 35.33 1 1 1 C24 bmse000686 2 13 1 31.925 1 1 1 C13 bmse000686 2 13 1 31.925 1 1 1 C11 bmse000686 2 13 1 31.925 1 1 1 C8 bmse000686 2 13 1 31.925 1 1 1 C6 bmse000686 2 13 1 31.925 1 1 1 C7 bmse000686 2 13 1 31.925 1 1 1 C5 bmse000686 2 13 1 31.925 1 1 1 C12 bmse000686 2 13 1 31.925 1 1 1 C14 bmse000686 2 13 1 31.925 1 1 1 C10 bmse000686 2 13 1 31.925 1 1 1 C4 bmse000686 2 13 1 31.925 1 1 1 C9 bmse000686 2 14 1 31.778 1 1 1 C13 bmse000686 2 14 1 31.778 1 1 1 C11 bmse000686 2 14 1 31.778 1 1 1 C8 bmse000686 2 14 1 31.778 1 1 1 C6 bmse000686 2 14 1 31.778 1 1 1 C7 bmse000686 2 14 1 31.778 1 1 1 C5 bmse000686 2 14 1 31.778 1 1 1 C12 bmse000686 2 14 1 31.778 1 1 1 C14 bmse000686 2 14 1 31.778 1 1 1 C10 bmse000686 2 14 1 31.778 1 1 1 C4 bmse000686 2 14 1 31.778 1 1 1 C9 bmse000686 2 15 1 30.876 1 1 1 C13 bmse000686 2 15 1 30.876 1 1 1 C11 bmse000686 2 15 1 30.876 1 1 1 C8 bmse000686 2 15 1 30.876 1 1 1 C6 bmse000686 2 15 1 30.876 1 1 1 C7 bmse000686 2 15 1 30.876 1 1 1 C5 bmse000686 2 15 1 30.876 1 1 1 C12 bmse000686 2 15 1 30.876 1 1 1 C14 bmse000686 2 15 1 30.876 1 1 1 C10 bmse000686 2 15 1 30.876 1 1 1 C4 bmse000686 2 15 1 30.876 1 1 1 C9 bmse000686 2 16 1 28.906 1 1 1 C13 bmse000686 2 16 1 28.906 1 1 1 C11 bmse000686 2 16 1 28.906 1 1 1 C8 bmse000686 2 16 1 28.906 1 1 1 C6 bmse000686 2 16 1 28.906 1 1 1 C7 bmse000686 2 16 1 28.906 1 1 1 C5 bmse000686 2 16 1 28.906 1 1 1 C12 bmse000686 2 16 1 28.906 1 1 1 C14 bmse000686 2 16 1 28.906 1 1 1 C10 bmse000686 2 16 1 28.906 1 1 1 C4 bmse000686 2 16 1 28.906 1 1 1 C9 bmse000686 2 17 1 28.064 1 1 1 C13 bmse000686 2 17 1 28.064 1 1 1 C11 bmse000686 2 17 1 28.064 1 1 1 C8 bmse000686 2 17 1 28.064 1 1 1 C6 bmse000686 2 17 1 28.064 1 1 1 C7 bmse000686 2 17 1 28.064 1 1 1 C5 bmse000686 2 17 1 28.064 1 1 1 C12 bmse000686 2 17 1 28.064 1 1 1 C14 bmse000686 2 17 1 28.064 1 1 1 C10 bmse000686 2 17 1 28.064 1 1 1 C4 bmse000686 2 17 1 28.064 1 1 1 C9 bmse000686 2 18 1 27.301 1 1 1 C13 bmse000686 2 18 1 27.301 1 1 1 C11 bmse000686 2 18 1 27.301 1 1 1 C8 bmse000686 2 18 1 27.301 1 1 1 C6 bmse000686 2 18 1 27.301 1 1 1 C7 bmse000686 2 18 1 27.301 1 1 1 C5 bmse000686 2 18 1 27.301 1 1 1 C12 bmse000686 2 18 1 27.301 1 1 1 C14 bmse000686 2 18 1 27.301 1 1 1 C10 bmse000686 2 18 1 27.301 1 1 1 C4 bmse000686 2 18 1 27.301 1 1 1 C9 bmse000686 2 19 1 24.97 1 1 1 C13 bmse000686 2 19 1 24.97 1 1 1 C11 bmse000686 2 19 1 24.97 1 1 1 C8 bmse000686 2 19 1 24.97 1 1 1 C6 bmse000686 2 19 1 24.97 1 1 1 C7 bmse000686 2 19 1 24.97 1 1 1 C5 bmse000686 2 19 1 24.97 1 1 1 C12 bmse000686 2 19 1 24.97 1 1 1 C14 bmse000686 2 19 1 24.97 1 1 1 C10 bmse000686 2 19 1 24.97 1 1 1 C4 bmse000686 2 19 1 24.97 1 1 1 C9 bmse000686 2 20 1 23.859 1 1 1 C2 bmse000686 2 21 1 21.614 1 1 1 C13 bmse000686 2 21 1 21.614 1 1 1 C11 bmse000686 2 21 1 21.614 1 1 1 C8 bmse000686 2 21 1 21.614 1 1 1 C6 bmse000686 2 21 1 21.614 1 1 1 C7 bmse000686 2 21 1 21.614 1 1 1 C5 bmse000686 2 21 1 21.614 1 1 1 C12 bmse000686 2 21 1 21.614 1 1 1 C14 bmse000686 2 21 1 21.614 1 1 1 C10 bmse000686 2 21 1 21.614 1 1 1 C4 bmse000686 2 21 1 21.614 1 1 1 C9 bmse000686 2 22 1 18.657 1 1 1 C1 bmse000686 2 23 1 12.383 1 1 1 C3 bmse000686 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000686 2 2 bmse000686 2 3 bmse000686 2 4 bmse000686 2 5 bmse000686 2 6 bmse000686 2 7 bmse000686 2 8 bmse000686 2 9 bmse000686 2 10 bmse000686 2 11 bmse000686 2 12 bmse000686 2 13 bmse000686 2 14 bmse000686 2 15 bmse000686 2 16 bmse000686 2 17 bmse000686 2 18 bmse000686 2 19 bmse000686 2 20 bmse000686 2 21 bmse000686 2 22 bmse000686 2 23 bmse000686 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 10.917 Height bmse000686 2 2 12.080 Height bmse000686 2 3 11.164 Height bmse000686 2 4 48.924 Height bmse000686 2 5 14.536 Height bmse000686 2 6 12.065 Height bmse000686 2 7 10.522 Height bmse000686 2 8 12.244 Height bmse000686 2 9 26.261 Height bmse000686 2 10 12.631 Height bmse000686 2 11 12.884 Height bmse000686 2 12 15.074 Height bmse000686 2 13 12.553 Height bmse000686 2 14 14.292 Height bmse000686 2 15 7.962 Height bmse000686 2 16 11.458 Height bmse000686 2 17 12.181 Height bmse000686 2 18 12.129 Height bmse000686 2 19 12.541 Height bmse000686 2 20 17.977 Height bmse000686 2 21 11.740 Height bmse000686 2 22 17.783 Height bmse000686 2 23 19.108 Height bmse000686 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 1 177.139 bmse000686 2 2 1 71.828 bmse000686 2 3 1 57.452 bmse000686 2 4 1 57.121 bmse000686 2 5 1 43.539 bmse000686 2 6 1 43.175 bmse000686 2 7 1 41.393 bmse000686 2 8 1 41.129 bmse000686 2 9 1 36.850 bmse000686 2 10 1 36.304 bmse000686 2 11 1 36.276 bmse000686 2 12 1 35.343 bmse000686 2 13 1 31.937 bmse000686 2 14 1 31.791 bmse000686 2 15 1 30.883 bmse000686 2 16 1 28.913 bmse000686 2 17 1 28.077 bmse000686 2 18 1 27.310 bmse000686 2 19 1 24.982 bmse000686 2 20 1 23.872 bmse000686 2 21 1 21.624 bmse000686 2 22 1 18.668 bmse000686 2 23 1 12.395 bmse000686 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 bmse000686 _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 bmse000686 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 bmse000686 3 2 $software_2 bmse000686 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000686 3 2 bmse000686 3 3 bmse000686 3 4 bmse000686 3 5 bmse000686 3 6 bmse000686 3 7 bmse000686 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 71.807 bmse000686 3 2 1 57.45 bmse000686 3 3 1 57.112 bmse000686 3 4 1 43.168 bmse000686 3 5 1 41.393 bmse000686 3 6 1 36.836 bmse000686 3 7 1 36.291 bmse000686 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 71.807 1 1 1 C17 bmse000686 3 2 1 57.45 1 1 1 C19 bmse000686 3 2 1 57.45 1 1 1 C20 bmse000686 3 3 1 57.112 1 1 1 C19 bmse000686 3 3 1 57.112 1 1 1 C20 bmse000686 3 4 1 43.168 1 1 1 C16 bmse000686 3 5 1 41.393 1 1 1 C21 bmse000686 3 6 1 36.836 1 1 1 C18 bmse000686 3 6 1 36.836 1 1 1 C15 bmse000686 3 7 1 36.291 1 1 1 C18 bmse000686 3 7 1 36.291 1 1 1 C15 bmse000686 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 bmse000686 _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 bmse000686 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 bmse000686 4 2 $software_2 bmse000686 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000686 4 2 bmse000686 4 3 bmse000686 4 4 bmse000686 4 5 bmse000686 4 6 bmse000686 4 7 bmse000686 4 8 bmse000686 4 9 bmse000686 4 10 bmse000686 4 11 bmse000686 4 12 bmse000686 4 13 bmse000686 4 14 bmse000686 4 15 bmse000686 4 16 bmse000686 4 17 bmse000686 4 18 bmse000686 4 19 bmse000686 4 20 bmse000686 4 21 bmse000686 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 71.808 positive bmse000686 4 2 1 57.45 positive bmse000686 4 3 1 57.112 positive bmse000686 4 4 1 43.169 positive bmse000686 4 5 1 41.394 positive bmse000686 4 6 1 41.113 negative bmse000686 4 7 1 36.836 positive bmse000686 4 8 1 36.825 negative bmse000686 4 9 1 36.293 positive bmse000686 4 10 1 36.268 negative bmse000686 4 11 1 31.92 negative bmse000686 4 12 1 31.774 negative bmse000686 4 13 1 30.871 negative bmse000686 4 14 1 28.9 negative bmse000686 4 15 1 28.061 negative bmse000686 4 16 1 27.296 negative bmse000686 4 17 1 24.966 negative bmse000686 4 18 1 23.855 positive bmse000686 4 19 1 21.608 negative bmse000686 4 20 1 18.653 positive bmse000686 4 21 1 12.379 positive bmse000686 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 71.808 1 1 1 C17 bmse000686 4 2 1 57.45 1 1 1 C19 bmse000686 4 2 1 57.45 1 1 1 C20 bmse000686 4 3 1 57.112 1 1 1 C19 bmse000686 4 3 1 57.112 1 1 1 C20 bmse000686 4 4 1 43.169 1 1 1 C16 bmse000686 4 5 1 41.394 1 1 1 C21 bmse000686 4 6 1 41.113 1 1 1 C13 bmse000686 4 7 1 36.836 1 1 1 C18 bmse000686 4 7 1 36.836 1 1 1 C15 bmse000686 4 8 1 36.825 1 1 1 C13 bmse000686 4 8 1 36.825 1 1 1 C11 bmse000686 4 8 1 36.825 1 1 1 C8 bmse000686 4 8 1 36.825 1 1 1 C6 bmse000686 4 8 1 36.825 1 1 1 C7 bmse000686 4 8 1 36.825 1 1 1 C5 bmse000686 4 8 1 36.825 1 1 1 C12 bmse000686 4 8 1 36.825 1 1 1 C14 bmse000686 4 8 1 36.825 1 1 1 C10 bmse000686 4 8 1 36.825 1 1 1 C4 bmse000686 4 8 1 36.825 1 1 1 C9 bmse000686 4 9 1 36.293 1 1 1 C18 bmse000686 4 9 1 36.293 1 1 1 C15 bmse000686 4 10 1 36.268 1 1 1 C13 bmse000686 4 10 1 36.268 1 1 1 C11 bmse000686 4 10 1 36.268 1 1 1 C8 bmse000686 4 10 1 36.268 1 1 1 C6 bmse000686 4 10 1 36.268 1 1 1 C7 bmse000686 4 10 1 36.268 1 1 1 C5 bmse000686 4 10 1 36.268 1 1 1 C12 bmse000686 4 10 1 36.268 1 1 1 C14 bmse000686 4 10 1 36.268 1 1 1 C10 bmse000686 4 10 1 36.268 1 1 1 C4 bmse000686 4 10 1 36.268 1 1 1 C9 bmse000686 4 11 1 31.92 1 1 1 C13 bmse000686 4 11 1 31.92 1 1 1 C11 bmse000686 4 11 1 31.92 1 1 1 C8 bmse000686 4 11 1 31.92 1 1 1 C6 bmse000686 4 11 1 31.92 1 1 1 C7 bmse000686 4 11 1 31.92 1 1 1 C5 bmse000686 4 11 1 31.92 1 1 1 C12 bmse000686 4 11 1 31.92 1 1 1 C14 bmse000686 4 11 1 31.92 1 1 1 C10 bmse000686 4 11 1 31.92 1 1 1 C4 bmse000686 4 11 1 31.92 1 1 1 C9 bmse000686 4 12 1 31.774 1 1 1 C13 bmse000686 4 12 1 31.774 1 1 1 C11 bmse000686 4 12 1 31.774 1 1 1 C8 bmse000686 4 12 1 31.774 1 1 1 C6 bmse000686 4 12 1 31.774 1 1 1 C7 bmse000686 4 12 1 31.774 1 1 1 C5 bmse000686 4 12 1 31.774 1 1 1 C12 bmse000686 4 12 1 31.774 1 1 1 C14 bmse000686 4 12 1 31.774 1 1 1 C10 bmse000686 4 12 1 31.774 1 1 1 C4 bmse000686 4 12 1 31.774 1 1 1 C9 bmse000686 4 13 1 30.871 1 1 1 C13 bmse000686 4 13 1 30.871 1 1 1 C11 bmse000686 4 13 1 30.871 1 1 1 C8 bmse000686 4 13 1 30.871 1 1 1 C6 bmse000686 4 13 1 30.871 1 1 1 C7 bmse000686 4 13 1 30.871 1 1 1 C5 bmse000686 4 13 1 30.871 1 1 1 C12 bmse000686 4 13 1 30.871 1 1 1 C14 bmse000686 4 13 1 30.871 1 1 1 C10 bmse000686 4 13 1 30.871 1 1 1 C4 bmse000686 4 13 1 30.871 1 1 1 C9 bmse000686 4 14 1 28.9 1 1 1 C13 bmse000686 4 14 1 28.9 1 1 1 C11 bmse000686 4 14 1 28.9 1 1 1 C8 bmse000686 4 14 1 28.9 1 1 1 C6 bmse000686 4 14 1 28.9 1 1 1 C7 bmse000686 4 14 1 28.9 1 1 1 C5 bmse000686 4 14 1 28.9 1 1 1 C12 bmse000686 4 14 1 28.9 1 1 1 C14 bmse000686 4 14 1 28.9 1 1 1 C10 bmse000686 4 14 1 28.9 1 1 1 C4 bmse000686 4 14 1 28.9 1 1 1 C9 bmse000686 4 15 1 28.061 1 1 1 C13 bmse000686 4 15 1 28.061 1 1 1 C11 bmse000686 4 15 1 28.061 1 1 1 C8 bmse000686 4 15 1 28.061 1 1 1 C6 bmse000686 4 15 1 28.061 1 1 1 C7 bmse000686 4 15 1 28.061 1 1 1 C5 bmse000686 4 15 1 28.061 1 1 1 C12 bmse000686 4 15 1 28.061 1 1 1 C14 bmse000686 4 15 1 28.061 1 1 1 C10 bmse000686 4 15 1 28.061 1 1 1 C4 bmse000686 4 15 1 28.061 1 1 1 C9 bmse000686 4 16 1 27.296 1 1 1 C13 bmse000686 4 16 1 27.296 1 1 1 C11 bmse000686 4 16 1 27.296 1 1 1 C8 bmse000686 4 16 1 27.296 1 1 1 C6 bmse000686 4 16 1 27.296 1 1 1 C7 bmse000686 4 16 1 27.296 1 1 1 C5 bmse000686 4 16 1 27.296 1 1 1 C12 bmse000686 4 16 1 27.296 1 1 1 C14 bmse000686 4 16 1 27.296 1 1 1 C10 bmse000686 4 16 1 27.296 1 1 1 C4 bmse000686 4 16 1 27.296 1 1 1 C9 bmse000686 4 17 1 24.966 1 1 1 C13 bmse000686 4 17 1 24.966 1 1 1 C11 bmse000686 4 17 1 24.966 1 1 1 C8 bmse000686 4 17 1 24.966 1 1 1 C6 bmse000686 4 17 1 24.966 1 1 1 C7 bmse000686 4 17 1 24.966 1 1 1 C5 bmse000686 4 17 1 24.966 1 1 1 C12 bmse000686 4 17 1 24.966 1 1 1 C14 bmse000686 4 17 1 24.966 1 1 1 C10 bmse000686 4 17 1 24.966 1 1 1 C4 bmse000686 4 17 1 24.966 1 1 1 C9 bmse000686 4 18 1 23.855 1 1 1 C2 bmse000686 4 19 1 21.608 1 1 1 C11 bmse000686 4 20 1 18.653 1 1 1 C1 bmse000686 4 21 1 12.379 1 1 1 C3 bmse000686 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 bmse000686 _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 bmse000686 5 2 C 13 'Full C' 18854.049891114 bmse000686 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 bmse000686 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000686 5 2 bmse000686 5 3 bmse000686 5 4 bmse000686 5 5 bmse000686 5 6 bmse000686 5 7 bmse000686 5 8 bmse000686 5 9 bmse000686 5 10 bmse000686 5 11 bmse000686 5 12 bmse000686 5 13 bmse000686 5 14 bmse000686 5 15 bmse000686 5 16 bmse000686 5 17 bmse000686 5 18 bmse000686 5 19 bmse000686 5 20 bmse000686 5 21 bmse000686 5 22 bmse000686 5 23 bmse000686 5 24 bmse000686 5 25 bmse000686 5 26 bmse000686 5 27 bmse000686 5 28 bmse000686 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 3.525 bmse000686 5 1 2 71.788 bmse000686 5 2 1 1.114 bmse000686 5 2 2 57.252 bmse000686 5 3 1 1.367 bmse000686 5 3 2 43.174 bmse000686 5 4 1 1.463 bmse000686 5 4 2 41.409 bmse000686 5 5 1 2.006 bmse000686 5 5 2 41.098 bmse000686 5 6 1 1.201 bmse000686 5 6 2 41.098 bmse000686 5 7 1 1.492 bmse000686 5 7 2 36.924 bmse000686 5 8 1 1.78 bmse000686 5 8 2 36.63 bmse000686 5 9 1 1.434 bmse000686 5 9 2 36.497 bmse000686 5 10 1 0.964 bmse000686 5 10 2 36.337 bmse000686 5 11 1 1.803 bmse000686 5 11 2 31.942 bmse000686 5 12 1 1.276 bmse000686 5 12 2 31.942 bmse000686 5 13 1 2.286 bmse000686 5 13 2 31.793 bmse000686 5 14 1 2.173 bmse000686 5 14 2 31.793 bmse000686 5 15 1 1.632 bmse000686 5 15 2 30.953 bmse000686 5 16 1 1.325 bmse000686 5 16 2 30.953 bmse000686 5 17 1 1.327 bmse000686 5 17 2 28.942 bmse000686 5 18 1 1.884 bmse000686 5 18 2 28.508 bmse000686 5 19 1 1.259 bmse000686 5 19 2 28.161 bmse000686 5 20 1 1.428 bmse000686 5 20 2 27.315 bmse000686 5 21 1 1.147 bmse000686 5 21 2 27.315 bmse000686 5 22 1 1.611 bmse000686 5 22 2 25.032 bmse000686 5 23 1 1.098 bmse000686 5 23 2 25.012 bmse000686 5 24 1 0.94 bmse000686 5 24 2 23.932 bmse000686 5 25 1 1.422 bmse000686 5 25 2 21.616 bmse000686 5 26 1 1.275 bmse000686 5 26 2 21.616 bmse000686 5 27 1 0.941 bmse000686 5 27 2 18.682 bmse000686 5 28 1 0.684 bmse000686 5 28 2 12.423 bmse000686 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.525 1 1 1 H61 bmse000686 5 1 2 71.788 1 1 1 C17 bmse000686 5 2 1 1.114 1 1 1 H63 bmse000686 5 2 1 1.114 1 1 1 H64 bmse000686 5 2 2 57.252 1 1 1 C19 bmse000686 5 2 2 57.252 1 1 1 C20 bmse000686 5 3 1 1.367 1 1 1 H60 bmse000686 5 3 2 43.174 1 1 1 C16 bmse000686 5 4 1 1.463 1 1 1 H65 bmse000686 5 4 2 41.409 1 1 1 C21 bmse000686 5 5 1 2.006 1 1 1 H55 bmse000686 5 5 1 2.006 1 1 1 H56 bmse000686 5 5 2 41.098 1 1 1 C13 bmse000686 5 6 1 1.201 1 1 1 H55 bmse000686 5 6 1 1.201 1 1 1 H56 bmse000686 5 6 2 41.098 1 1 1 C13 bmse000686 5 7 1 1.492 1 1 1 H64 bmse000686 5 7 1 1.492 1 1 1 H62 bmse000686 5 7 1 1.492 1 1 1 H65 bmse000686 5 7 1 1.492 1 1 1 H63 bmse000686 5 7 1 1.492 1 1 1 H55 bmse000686 5 7 1 1.492 1 1 1 H56 bmse000686 5 7 1 1.492 1 1 1 H60 bmse000686 5 7 1 1.492 1 1 1 H51 bmse000686 5 7 1 1.492 1 1 1 H52 bmse000686 5 7 1 1.492 1 1 1 H45 bmse000686 5 7 1 1.492 1 1 1 H46 bmse000686 5 7 1 1.492 1 1 1 H41 bmse000686 5 7 1 1.492 1 1 1 H42 bmse000686 5 7 1 1.492 1 1 1 H43 bmse000686 5 7 1 1.492 1 1 1 H44 bmse000686 5 7 1 1.492 1 1 1 H39 bmse000686 5 7 1 1.492 1 1 1 H40 bmse000686 5 7 1 1.492 1 1 1 H53 bmse000686 5 7 1 1.492 1 1 1 H54 bmse000686 5 7 1 1.492 1 1 1 H59 bmse000686 5 7 1 1.492 1 1 1 H57 bmse000686 5 7 1 1.492 1 1 1 H58 bmse000686 5 7 1 1.492 1 1 1 H49 bmse000686 5 7 1 1.492 1 1 1 H50 bmse000686 5 7 1 1.492 1 1 1 H37 bmse000686 5 7 1 1.492 1 1 1 H38 bmse000686 5 7 2 36.924 1 1 1 C13 bmse000686 5 7 2 36.924 1 1 1 C11 bmse000686 5 7 2 36.924 1 1 1 C8 bmse000686 5 7 2 36.924 1 1 1 C6 bmse000686 5 7 2 36.924 1 1 1 C7 bmse000686 5 7 2 36.924 1 1 1 C5 bmse000686 5 7 2 36.924 1 1 1 C12 bmse000686 5 7 2 36.924 1 1 1 C14 bmse000686 5 7 2 36.924 1 1 1 C10 bmse000686 5 7 2 36.924 1 1 1 C4 bmse000686 5 7 2 36.924 1 1 1 C9 bmse000686 5 7 2 36.924 1 1 1 C18 bmse000686 5 7 2 36.924 1 1 1 C15 bmse000686 5 8 1 1.78 1 1 1 H64 bmse000686 5 8 1 1.78 1 1 1 H62 bmse000686 5 8 1 1.78 1 1 1 H65 bmse000686 5 8 1 1.78 1 1 1 H63 bmse000686 5 8 1 1.78 1 1 1 H55 bmse000686 5 8 1 1.78 1 1 1 H56 bmse000686 5 8 1 1.78 1 1 1 H60 bmse000686 5 8 1 1.78 1 1 1 H51 bmse000686 5 8 1 1.78 1 1 1 H52 bmse000686 5 8 1 1.78 1 1 1 H45 bmse000686 5 8 1 1.78 1 1 1 H46 bmse000686 5 8 1 1.78 1 1 1 H41 bmse000686 5 8 1 1.78 1 1 1 H42 bmse000686 5 8 1 1.78 1 1 1 H43 bmse000686 5 8 1 1.78 1 1 1 H44 bmse000686 5 8 1 1.78 1 1 1 H39 bmse000686 5 8 1 1.78 1 1 1 H40 bmse000686 5 8 1 1.78 1 1 1 H53 bmse000686 5 8 1 1.78 1 1 1 H54 bmse000686 5 8 1 1.78 1 1 1 H59 bmse000686 5 8 1 1.78 1 1 1 H57 bmse000686 5 8 1 1.78 1 1 1 H58 bmse000686 5 8 1 1.78 1 1 1 H49 bmse000686 5 8 1 1.78 1 1 1 H50 bmse000686 5 8 1 1.78 1 1 1 H37 bmse000686 5 8 1 1.78 1 1 1 H38 bmse000686 5 8 2 36.63 1 1 1 C13 bmse000686 5 8 2 36.63 1 1 1 C11 bmse000686 5 8 2 36.63 1 1 1 C8 bmse000686 5 8 2 36.63 1 1 1 C6 bmse000686 5 8 2 36.63 1 1 1 C7 bmse000686 5 8 2 36.63 1 1 1 C5 bmse000686 5 8 2 36.63 1 1 1 C12 bmse000686 5 8 2 36.63 1 1 1 C14 bmse000686 5 8 2 36.63 1 1 1 C10 bmse000686 5 8 2 36.63 1 1 1 C4 bmse000686 5 8 2 36.63 1 1 1 C9 bmse000686 5 8 2 36.63 1 1 1 C18 bmse000686 5 8 2 36.63 1 1 1 C15 bmse000686 5 9 1 1.434 1 1 1 H64 bmse000686 5 9 1 1.434 1 1 1 H62 bmse000686 5 9 1 1.434 1 1 1 H65 bmse000686 5 9 1 1.434 1 1 1 H63 bmse000686 5 9 1 1.434 1 1 1 H55 bmse000686 5 9 1 1.434 1 1 1 H56 bmse000686 5 9 1 1.434 1 1 1 H60 bmse000686 5 9 1 1.434 1 1 1 H51 bmse000686 5 9 1 1.434 1 1 1 H52 bmse000686 5 9 1 1.434 1 1 1 H45 bmse000686 5 9 1 1.434 1 1 1 H46 bmse000686 5 9 1 1.434 1 1 1 H41 bmse000686 5 9 1 1.434 1 1 1 H42 bmse000686 5 9 1 1.434 1 1 1 H43 bmse000686 5 9 1 1.434 1 1 1 H44 bmse000686 5 9 1 1.434 1 1 1 H39 bmse000686 5 9 1 1.434 1 1 1 H40 bmse000686 5 9 1 1.434 1 1 1 H53 bmse000686 5 9 1 1.434 1 1 1 H54 bmse000686 5 9 1 1.434 1 1 1 H59 bmse000686 5 9 1 1.434 1 1 1 H57 bmse000686 5 9 1 1.434 1 1 1 H58 bmse000686 5 9 1 1.434 1 1 1 H49 bmse000686 5 9 1 1.434 1 1 1 H50 bmse000686 5 9 1 1.434 1 1 1 H37 bmse000686 5 9 1 1.434 1 1 1 H38 bmse000686 5 9 2 36.497 1 1 1 C13 bmse000686 5 9 2 36.497 1 1 1 C11 bmse000686 5 9 2 36.497 1 1 1 C8 bmse000686 5 9 2 36.497 1 1 1 C6 bmse000686 5 9 2 36.497 1 1 1 C7 bmse000686 5 9 2 36.497 1 1 1 C5 bmse000686 5 9 2 36.497 1 1 1 C12 bmse000686 5 9 2 36.497 1 1 1 C14 bmse000686 5 9 2 36.497 1 1 1 C10 bmse000686 5 9 2 36.497 1 1 1 C4 bmse000686 5 9 2 36.497 1 1 1 C9 bmse000686 5 9 2 36.497 1 1 1 C18 bmse000686 5 9 2 36.497 1 1 1 C15 bmse000686 5 10 1 0.964 1 1 1 H64 bmse000686 5 10 1 0.964 1 1 1 H62 bmse000686 5 10 1 0.964 1 1 1 H65 bmse000686 5 10 1 0.964 1 1 1 H63 bmse000686 5 10 1 0.964 1 1 1 H55 bmse000686 5 10 1 0.964 1 1 1 H56 bmse000686 5 10 1 0.964 1 1 1 H60 bmse000686 5 10 1 0.964 1 1 1 H51 bmse000686 5 10 1 0.964 1 1 1 H52 bmse000686 5 10 1 0.964 1 1 1 H45 bmse000686 5 10 1 0.964 1 1 1 H46 bmse000686 5 10 1 0.964 1 1 1 H41 bmse000686 5 10 1 0.964 1 1 1 H42 bmse000686 5 10 1 0.964 1 1 1 H43 bmse000686 5 10 1 0.964 1 1 1 H44 bmse000686 5 10 1 0.964 1 1 1 H39 bmse000686 5 10 1 0.964 1 1 1 H40 bmse000686 5 10 1 0.964 1 1 1 H53 bmse000686 5 10 1 0.964 1 1 1 H54 bmse000686 5 10 1 0.964 1 1 1 H59 bmse000686 5 10 1 0.964 1 1 1 H57 bmse000686 5 10 1 0.964 1 1 1 H58 bmse000686 5 10 1 0.964 1 1 1 H49 bmse000686 5 10 1 0.964 1 1 1 H50 bmse000686 5 10 1 0.964 1 1 1 H37 bmse000686 5 10 1 0.964 1 1 1 H38 bmse000686 5 10 2 36.337 1 1 1 C13 bmse000686 5 10 2 36.337 1 1 1 C11 bmse000686 5 10 2 36.337 1 1 1 C8 bmse000686 5 10 2 36.337 1 1 1 C6 bmse000686 5 10 2 36.337 1 1 1 C7 bmse000686 5 10 2 36.337 1 1 1 C5 bmse000686 5 10 2 36.337 1 1 1 C12 bmse000686 5 10 2 36.337 1 1 1 C14 bmse000686 5 10 2 36.337 1 1 1 C10 bmse000686 5 10 2 36.337 1 1 1 C4 bmse000686 5 10 2 36.337 1 1 1 C9 bmse000686 5 10 2 36.337 1 1 1 C18 bmse000686 5 10 2 36.337 1 1 1 C15 bmse000686 5 11 1 1.803 1 1 1 H64 bmse000686 5 11 1 1.803 1 1 1 H62 bmse000686 5 11 1 1.803 1 1 1 H65 bmse000686 5 11 1 1.803 1 1 1 H63 bmse000686 5 11 1 1.803 1 1 1 H55 bmse000686 5 11 1 1.803 1 1 1 H56 bmse000686 5 11 1 1.803 1 1 1 H60 bmse000686 5 11 1 1.803 1 1 1 H51 bmse000686 5 11 1 1.803 1 1 1 H52 bmse000686 5 11 1 1.803 1 1 1 H45 bmse000686 5 11 1 1.803 1 1 1 H46 bmse000686 5 11 1 1.803 1 1 1 H41 bmse000686 5 11 1 1.803 1 1 1 H42 bmse000686 5 11 1 1.803 1 1 1 H43 bmse000686 5 11 1 1.803 1 1 1 H44 bmse000686 5 11 1 1.803 1 1 1 H39 bmse000686 5 11 1 1.803 1 1 1 H40 bmse000686 5 11 1 1.803 1 1 1 H53 bmse000686 5 11 1 1.803 1 1 1 H54 bmse000686 5 11 1 1.803 1 1 1 H59 bmse000686 5 11 1 1.803 1 1 1 H57 bmse000686 5 11 1 1.803 1 1 1 H58 bmse000686 5 11 1 1.803 1 1 1 H49 bmse000686 5 11 1 1.803 1 1 1 H50 bmse000686 5 11 1 1.803 1 1 1 H37 bmse000686 5 11 1 1.803 1 1 1 H38 bmse000686 5 11 2 31.942 1 1 1 C13 bmse000686 5 11 2 31.942 1 1 1 C11 bmse000686 5 11 2 31.942 1 1 1 C8 bmse000686 5 11 2 31.942 1 1 1 C6 bmse000686 5 11 2 31.942 1 1 1 C7 bmse000686 5 11 2 31.942 1 1 1 C5 bmse000686 5 11 2 31.942 1 1 1 C12 bmse000686 5 11 2 31.942 1 1 1 C14 bmse000686 5 11 2 31.942 1 1 1 C10 bmse000686 5 11 2 31.942 1 1 1 C4 bmse000686 5 11 2 31.942 1 1 1 C9 bmse000686 5 12 1 1.276 1 1 1 H64 bmse000686 5 12 1 1.276 1 1 1 H62 bmse000686 5 12 1 1.276 1 1 1 H65 bmse000686 5 12 1 1.276 1 1 1 H63 bmse000686 5 12 1 1.276 1 1 1 H55 bmse000686 5 12 1 1.276 1 1 1 H56 bmse000686 5 12 1 1.276 1 1 1 H60 bmse000686 5 12 1 1.276 1 1 1 H51 bmse000686 5 12 1 1.276 1 1 1 H52 bmse000686 5 12 1 1.276 1 1 1 H45 bmse000686 5 12 1 1.276 1 1 1 H46 bmse000686 5 12 1 1.276 1 1 1 H41 bmse000686 5 12 1 1.276 1 1 1 H42 bmse000686 5 12 1 1.276 1 1 1 H43 bmse000686 5 12 1 1.276 1 1 1 H44 bmse000686 5 12 1 1.276 1 1 1 H39 bmse000686 5 12 1 1.276 1 1 1 H40 bmse000686 5 12 1 1.276 1 1 1 H53 bmse000686 5 12 1 1.276 1 1 1 H54 bmse000686 5 12 1 1.276 1 1 1 H59 bmse000686 5 12 1 1.276 1 1 1 H57 bmse000686 5 12 1 1.276 1 1 1 H58 bmse000686 5 12 1 1.276 1 1 1 H49 bmse000686 5 12 1 1.276 1 1 1 H50 bmse000686 5 12 1 1.276 1 1 1 H37 bmse000686 5 12 1 1.276 1 1 1 H38 bmse000686 5 12 2 31.942 1 1 1 C13 bmse000686 5 12 2 31.942 1 1 1 C11 bmse000686 5 12 2 31.942 1 1 1 C8 bmse000686 5 12 2 31.942 1 1 1 C6 bmse000686 5 12 2 31.942 1 1 1 C7 bmse000686 5 12 2 31.942 1 1 1 C5 bmse000686 5 12 2 31.942 1 1 1 C12 bmse000686 5 12 2 31.942 1 1 1 C14 bmse000686 5 12 2 31.942 1 1 1 C10 bmse000686 5 12 2 31.942 1 1 1 C4 bmse000686 5 12 2 31.942 1 1 1 C9 bmse000686 5 13 1 2.286 1 1 1 H47 bmse000686 5 13 1 2.286 1 1 1 H48 bmse000686 5 13 2 31.793 1 1 1 C9 bmse000686 5 14 1 2.173 1 1 1 H47 bmse000686 5 14 1 2.173 1 1 1 H48 bmse000686 5 14 2 31.793 1 1 1 C9 bmse000686 5 15 1 1.632 1 1 1 H64 bmse000686 5 15 1 1.632 1 1 1 H62 bmse000686 5 15 1 1.632 1 1 1 H65 bmse000686 5 15 1 1.632 1 1 1 H63 bmse000686 5 15 1 1.632 1 1 1 H55 bmse000686 5 15 1 1.632 1 1 1 H56 bmse000686 5 15 1 1.632 1 1 1 H60 bmse000686 5 15 1 1.632 1 1 1 H51 bmse000686 5 15 1 1.632 1 1 1 H52 bmse000686 5 15 1 1.632 1 1 1 H45 bmse000686 5 15 1 1.632 1 1 1 H46 bmse000686 5 15 1 1.632 1 1 1 H41 bmse000686 5 15 1 1.632 1 1 1 H42 bmse000686 5 15 1 1.632 1 1 1 H43 bmse000686 5 15 1 1.632 1 1 1 H44 bmse000686 5 15 1 1.632 1 1 1 H39 bmse000686 5 15 1 1.632 1 1 1 H40 bmse000686 5 15 1 1.632 1 1 1 H53 bmse000686 5 15 1 1.632 1 1 1 H54 bmse000686 5 15 1 1.632 1 1 1 H59 bmse000686 5 15 1 1.632 1 1 1 H57 bmse000686 5 15 1 1.632 1 1 1 H58 bmse000686 5 15 1 1.632 1 1 1 H49 bmse000686 5 15 1 1.632 1 1 1 H50 bmse000686 5 15 1 1.632 1 1 1 H37 bmse000686 5 15 1 1.632 1 1 1 H38 bmse000686 5 15 2 30.953 1 1 1 C13 bmse000686 5 15 2 30.953 1 1 1 C11 bmse000686 5 15 2 30.953 1 1 1 C8 bmse000686 5 15 2 30.953 1 1 1 C6 bmse000686 5 15 2 30.953 1 1 1 C7 bmse000686 5 15 2 30.953 1 1 1 C5 bmse000686 5 15 2 30.953 1 1 1 C12 bmse000686 5 15 2 30.953 1 1 1 C14 bmse000686 5 15 2 30.953 1 1 1 C10 bmse000686 5 15 2 30.953 1 1 1 C4 bmse000686 5 15 2 30.953 1 1 1 C9 bmse000686 5 16 1 1.325 1 1 1 H64 bmse000686 5 16 1 1.325 1 1 1 H62 bmse000686 5 16 1 1.325 1 1 1 H65 bmse000686 5 16 1 1.325 1 1 1 H63 bmse000686 5 16 1 1.325 1 1 1 H55 bmse000686 5 16 1 1.325 1 1 1 H56 bmse000686 5 16 1 1.325 1 1 1 H60 bmse000686 5 16 1 1.325 1 1 1 H51 bmse000686 5 16 1 1.325 1 1 1 H52 bmse000686 5 16 1 1.325 1 1 1 H45 bmse000686 5 16 1 1.325 1 1 1 H46 bmse000686 5 16 1 1.325 1 1 1 H41 bmse000686 5 16 1 1.325 1 1 1 H42 bmse000686 5 16 1 1.325 1 1 1 H43 bmse000686 5 16 1 1.325 1 1 1 H44 bmse000686 5 16 1 1.325 1 1 1 H39 bmse000686 5 16 1 1.325 1 1 1 H40 bmse000686 5 16 1 1.325 1 1 1 H53 bmse000686 5 16 1 1.325 1 1 1 H54 bmse000686 5 16 1 1.325 1 1 1 H59 bmse000686 5 16 1 1.325 1 1 1 H57 bmse000686 5 16 1 1.325 1 1 1 H58 bmse000686 5 16 1 1.325 1 1 1 H49 bmse000686 5 16 1 1.325 1 1 1 H50 bmse000686 5 16 1 1.325 1 1 1 H37 bmse000686 5 16 1 1.325 1 1 1 H38 bmse000686 5 16 2 30.953 1 1 1 C13 bmse000686 5 16 2 30.953 1 1 1 C11 bmse000686 5 16 2 30.953 1 1 1 C8 bmse000686 5 16 2 30.953 1 1 1 C6 bmse000686 5 16 2 30.953 1 1 1 C7 bmse000686 5 16 2 30.953 1 1 1 C5 bmse000686 5 16 2 30.953 1 1 1 C12 bmse000686 5 16 2 30.953 1 1 1 C14 bmse000686 5 16 2 30.953 1 1 1 C10 bmse000686 5 16 2 30.953 1 1 1 C4 bmse000686 5 16 2 30.953 1 1 1 C9 bmse000686 5 17 1 1.327 1 1 1 H64 bmse000686 5 17 1 1.327 1 1 1 H62 bmse000686 5 17 1 1.327 1 1 1 H65 bmse000686 5 17 1 1.327 1 1 1 H63 bmse000686 5 17 1 1.327 1 1 1 H55 bmse000686 5 17 1 1.327 1 1 1 H56 bmse000686 5 17 1 1.327 1 1 1 H60 bmse000686 5 17 1 1.327 1 1 1 H51 bmse000686 5 17 1 1.327 1 1 1 H52 bmse000686 5 17 1 1.327 1 1 1 H45 bmse000686 5 17 1 1.327 1 1 1 H46 bmse000686 5 17 1 1.327 1 1 1 H41 bmse000686 5 17 1 1.327 1 1 1 H42 bmse000686 5 17 1 1.327 1 1 1 H43 bmse000686 5 17 1 1.327 1 1 1 H44 bmse000686 5 17 1 1.327 1 1 1 H39 bmse000686 5 17 1 1.327 1 1 1 H40 bmse000686 5 17 1 1.327 1 1 1 H53 bmse000686 5 17 1 1.327 1 1 1 H54 bmse000686 5 17 1 1.327 1 1 1 H59 bmse000686 5 17 1 1.327 1 1 1 H57 bmse000686 5 17 1 1.327 1 1 1 H58 bmse000686 5 17 1 1.327 1 1 1 H49 bmse000686 5 17 1 1.327 1 1 1 H50 bmse000686 5 17 1 1.327 1 1 1 H37 bmse000686 5 17 1 1.327 1 1 1 H38 bmse000686 5 17 2 28.942 1 1 1 C13 bmse000686 5 17 2 28.942 1 1 1 C11 bmse000686 5 17 2 28.942 1 1 1 C8 bmse000686 5 17 2 28.942 1 1 1 C6 bmse000686 5 17 2 28.942 1 1 1 C7 bmse000686 5 17 2 28.942 1 1 1 C5 bmse000686 5 17 2 28.942 1 1 1 C12 bmse000686 5 17 2 28.942 1 1 1 C14 bmse000686 5 17 2 28.942 1 1 1 C10 bmse000686 5 17 2 28.942 1 1 1 C4 bmse000686 5 17 2 28.942 1 1 1 C9 bmse000686 5 18 1 1.884 1 1 1 H64 bmse000686 5 18 1 1.884 1 1 1 H62 bmse000686 5 18 1 1.884 1 1 1 H65 bmse000686 5 18 1 1.884 1 1 1 H63 bmse000686 5 18 1 1.884 1 1 1 H55 bmse000686 5 18 1 1.884 1 1 1 H56 bmse000686 5 18 1 1.884 1 1 1 H60 bmse000686 5 18 1 1.884 1 1 1 H51 bmse000686 5 18 1 1.884 1 1 1 H52 bmse000686 5 18 1 1.884 1 1 1 H45 bmse000686 5 18 1 1.884 1 1 1 H46 bmse000686 5 18 1 1.884 1 1 1 H41 bmse000686 5 18 1 1.884 1 1 1 H42 bmse000686 5 18 1 1.884 1 1 1 H43 bmse000686 5 18 1 1.884 1 1 1 H44 bmse000686 5 18 1 1.884 1 1 1 H39 bmse000686 5 18 1 1.884 1 1 1 H40 bmse000686 5 18 1 1.884 1 1 1 H53 bmse000686 5 18 1 1.884 1 1 1 H54 bmse000686 5 18 1 1.884 1 1 1 H59 bmse000686 5 18 1 1.884 1 1 1 H57 bmse000686 5 18 1 1.884 1 1 1 H58 bmse000686 5 18 1 1.884 1 1 1 H49 bmse000686 5 18 1 1.884 1 1 1 H50 bmse000686 5 18 1 1.884 1 1 1 H37 bmse000686 5 18 1 1.884 1 1 1 H38 bmse000686 5 18 2 28.508 1 1 1 C13 bmse000686 5 18 2 28.508 1 1 1 C11 bmse000686 5 18 2 28.508 1 1 1 C8 bmse000686 5 18 2 28.508 1 1 1 C6 bmse000686 5 18 2 28.508 1 1 1 C7 bmse000686 5 18 2 28.508 1 1 1 C5 bmse000686 5 18 2 28.508 1 1 1 C12 bmse000686 5 18 2 28.508 1 1 1 C14 bmse000686 5 18 2 28.508 1 1 1 C10 bmse000686 5 18 2 28.508 1 1 1 C4 bmse000686 5 18 2 28.508 1 1 1 C9 bmse000686 5 19 1 1.259 1 1 1 H64 bmse000686 5 19 1 1.259 1 1 1 H62 bmse000686 5 19 1 1.259 1 1 1 H65 bmse000686 5 19 1 1.259 1 1 1 H63 bmse000686 5 19 1 1.259 1 1 1 H55 bmse000686 5 19 1 1.259 1 1 1 H56 bmse000686 5 19 1 1.259 1 1 1 H60 bmse000686 5 19 1 1.259 1 1 1 H51 bmse000686 5 19 1 1.259 1 1 1 H52 bmse000686 5 19 1 1.259 1 1 1 H45 bmse000686 5 19 1 1.259 1 1 1 H46 bmse000686 5 19 1 1.259 1 1 1 H41 bmse000686 5 19 1 1.259 1 1 1 H42 bmse000686 5 19 1 1.259 1 1 1 H43 bmse000686 5 19 1 1.259 1 1 1 H44 bmse000686 5 19 1 1.259 1 1 1 H39 bmse000686 5 19 1 1.259 1 1 1 H40 bmse000686 5 19 1 1.259 1 1 1 H53 bmse000686 5 19 1 1.259 1 1 1 H54 bmse000686 5 19 1 1.259 1 1 1 H59 bmse000686 5 19 1 1.259 1 1 1 H57 bmse000686 5 19 1 1.259 1 1 1 H58 bmse000686 5 19 1 1.259 1 1 1 H49 bmse000686 5 19 1 1.259 1 1 1 H50 bmse000686 5 19 1 1.259 1 1 1 H37 bmse000686 5 19 1 1.259 1 1 1 H38 bmse000686 5 19 2 28.161 1 1 1 C13 bmse000686 5 19 2 28.161 1 1 1 C11 bmse000686 5 19 2 28.161 1 1 1 C8 bmse000686 5 19 2 28.161 1 1 1 C6 bmse000686 5 19 2 28.161 1 1 1 C7 bmse000686 5 19 2 28.161 1 1 1 C5 bmse000686 5 19 2 28.161 1 1 1 C12 bmse000686 5 19 2 28.161 1 1 1 C14 bmse000686 5 19 2 28.161 1 1 1 C10 bmse000686 5 19 2 28.161 1 1 1 C4 bmse000686 5 19 2 28.161 1 1 1 C9 bmse000686 5 20 1 1.428 1 1 1 H64 bmse000686 5 20 1 1.428 1 1 1 H62 bmse000686 5 20 1 1.428 1 1 1 H65 bmse000686 5 20 1 1.428 1 1 1 H63 bmse000686 5 20 1 1.428 1 1 1 H55 bmse000686 5 20 1 1.428 1 1 1 H56 bmse000686 5 20 1 1.428 1 1 1 H60 bmse000686 5 20 1 1.428 1 1 1 H51 bmse000686 5 20 1 1.428 1 1 1 H52 bmse000686 5 20 1 1.428 1 1 1 H45 bmse000686 5 20 1 1.428 1 1 1 H46 bmse000686 5 20 1 1.428 1 1 1 H41 bmse000686 5 20 1 1.428 1 1 1 H42 bmse000686 5 20 1 1.428 1 1 1 H43 bmse000686 5 20 1 1.428 1 1 1 H44 bmse000686 5 20 1 1.428 1 1 1 H39 bmse000686 5 20 1 1.428 1 1 1 H40 bmse000686 5 20 1 1.428 1 1 1 H53 bmse000686 5 20 1 1.428 1 1 1 H54 bmse000686 5 20 1 1.428 1 1 1 H59 bmse000686 5 20 1 1.428 1 1 1 H57 bmse000686 5 20 1 1.428 1 1 1 H58 bmse000686 5 20 1 1.428 1 1 1 H49 bmse000686 5 20 1 1.428 1 1 1 H50 bmse000686 5 20 1 1.428 1 1 1 H37 bmse000686 5 20 1 1.428 1 1 1 H38 bmse000686 5 20 2 27.315 1 1 1 C13 bmse000686 5 20 2 27.315 1 1 1 C11 bmse000686 5 20 2 27.315 1 1 1 C8 bmse000686 5 20 2 27.315 1 1 1 C6 bmse000686 5 20 2 27.315 1 1 1 C7 bmse000686 5 20 2 27.315 1 1 1 C5 bmse000686 5 20 2 27.315 1 1 1 C12 bmse000686 5 20 2 27.315 1 1 1 C14 bmse000686 5 20 2 27.315 1 1 1 C10 bmse000686 5 20 2 27.315 1 1 1 C4 bmse000686 5 20 2 27.315 1 1 1 C9 bmse000686 5 21 1 1.147 1 1 1 H64 bmse000686 5 21 1 1.147 1 1 1 H62 bmse000686 5 21 1 1.147 1 1 1 H65 bmse000686 5 21 1 1.147 1 1 1 H63 bmse000686 5 21 1 1.147 1 1 1 H55 bmse000686 5 21 1 1.147 1 1 1 H56 bmse000686 5 21 1 1.147 1 1 1 H60 bmse000686 5 21 1 1.147 1 1 1 H51 bmse000686 5 21 1 1.147 1 1 1 H52 bmse000686 5 21 1 1.147 1 1 1 H45 bmse000686 5 21 1 1.147 1 1 1 H46 bmse000686 5 21 1 1.147 1 1 1 H41 bmse000686 5 21 1 1.147 1 1 1 H42 bmse000686 5 21 1 1.147 1 1 1 H43 bmse000686 5 21 1 1.147 1 1 1 H44 bmse000686 5 21 1 1.147 1 1 1 H39 bmse000686 5 21 1 1.147 1 1 1 H40 bmse000686 5 21 1 1.147 1 1 1 H53 bmse000686 5 21 1 1.147 1 1 1 H54 bmse000686 5 21 1 1.147 1 1 1 H59 bmse000686 5 21 1 1.147 1 1 1 H57 bmse000686 5 21 1 1.147 1 1 1 H58 bmse000686 5 21 1 1.147 1 1 1 H49 bmse000686 5 21 1 1.147 1 1 1 H50 bmse000686 5 21 1 1.147 1 1 1 H37 bmse000686 5 21 1 1.147 1 1 1 H38 bmse000686 5 21 2 27.315 1 1 1 C13 bmse000686 5 21 2 27.315 1 1 1 C11 bmse000686 5 21 2 27.315 1 1 1 C8 bmse000686 5 21 2 27.315 1 1 1 C6 bmse000686 5 21 2 27.315 1 1 1 C7 bmse000686 5 21 2 27.315 1 1 1 C5 bmse000686 5 21 2 27.315 1 1 1 C12 bmse000686 5 21 2 27.315 1 1 1 C14 bmse000686 5 21 2 27.315 1 1 1 C10 bmse000686 5 21 2 27.315 1 1 1 C4 bmse000686 5 21 2 27.315 1 1 1 C9 bmse000686 5 22 1 1.611 1 1 1 H64 bmse000686 5 22 1 1.611 1 1 1 H62 bmse000686 5 22 1 1.611 1 1 1 H65 bmse000686 5 22 1 1.611 1 1 1 H63 bmse000686 5 22 1 1.611 1 1 1 H55 bmse000686 5 22 1 1.611 1 1 1 H56 bmse000686 5 22 1 1.611 1 1 1 H60 bmse000686 5 22 1 1.611 1 1 1 H51 bmse000686 5 22 1 1.611 1 1 1 H52 bmse000686 5 22 1 1.611 1 1 1 H45 bmse000686 5 22 1 1.611 1 1 1 H46 bmse000686 5 22 1 1.611 1 1 1 H41 bmse000686 5 22 1 1.611 1 1 1 H42 bmse000686 5 22 1 1.611 1 1 1 H43 bmse000686 5 22 1 1.611 1 1 1 H44 bmse000686 5 22 1 1.611 1 1 1 H39 bmse000686 5 22 1 1.611 1 1 1 H40 bmse000686 5 22 1 1.611 1 1 1 H53 bmse000686 5 22 1 1.611 1 1 1 H54 bmse000686 5 22 1 1.611 1 1 1 H59 bmse000686 5 22 1 1.611 1 1 1 H57 bmse000686 5 22 1 1.611 1 1 1 H58 bmse000686 5 22 1 1.611 1 1 1 H49 bmse000686 5 22 1 1.611 1 1 1 H50 bmse000686 5 22 1 1.611 1 1 1 H37 bmse000686 5 22 1 1.611 1 1 1 H38 bmse000686 5 22 2 25.032 1 1 1 C13 bmse000686 5 22 2 25.032 1 1 1 C11 bmse000686 5 22 2 25.032 1 1 1 C8 bmse000686 5 22 2 25.032 1 1 1 C6 bmse000686 5 22 2 25.032 1 1 1 C7 bmse000686 5 22 2 25.032 1 1 1 C5 bmse000686 5 22 2 25.032 1 1 1 C12 bmse000686 5 22 2 25.032 1 1 1 C14 bmse000686 5 22 2 25.032 1 1 1 C10 bmse000686 5 22 2 25.032 1 1 1 C4 bmse000686 5 22 2 25.032 1 1 1 C9 bmse000686 5 23 1 1.098 1 1 1 H64 bmse000686 5 23 1 1.098 1 1 1 H62 bmse000686 5 23 1 1.098 1 1 1 H65 bmse000686 5 23 1 1.098 1 1 1 H63 bmse000686 5 23 1 1.098 1 1 1 H55 bmse000686 5 23 1 1.098 1 1 1 H56 bmse000686 5 23 1 1.098 1 1 1 H60 bmse000686 5 23 1 1.098 1 1 1 H51 bmse000686 5 23 1 1.098 1 1 1 H52 bmse000686 5 23 1 1.098 1 1 1 H45 bmse000686 5 23 1 1.098 1 1 1 H46 bmse000686 5 23 1 1.098 1 1 1 H41 bmse000686 5 23 1 1.098 1 1 1 H42 bmse000686 5 23 1 1.098 1 1 1 H43 bmse000686 5 23 1 1.098 1 1 1 H44 bmse000686 5 23 1 1.098 1 1 1 H39 bmse000686 5 23 1 1.098 1 1 1 H40 bmse000686 5 23 1 1.098 1 1 1 H53 bmse000686 5 23 1 1.098 1 1 1 H54 bmse000686 5 23 1 1.098 1 1 1 H59 bmse000686 5 23 1 1.098 1 1 1 H57 bmse000686 5 23 1 1.098 1 1 1 H58 bmse000686 5 23 1 1.098 1 1 1 H49 bmse000686 5 23 1 1.098 1 1 1 H50 bmse000686 5 23 1 1.098 1 1 1 H37 bmse000686 5 23 1 1.098 1 1 1 H38 bmse000686 5 23 2 25.012 1 1 1 C13 bmse000686 5 23 2 25.012 1 1 1 C11 bmse000686 5 23 2 25.012 1 1 1 C8 bmse000686 5 23 2 25.012 1 1 1 C6 bmse000686 5 23 2 25.012 1 1 1 C7 bmse000686 5 23 2 25.012 1 1 1 C5 bmse000686 5 23 2 25.012 1 1 1 C12 bmse000686 5 23 2 25.012 1 1 1 C14 bmse000686 5 23 2 25.012 1 1 1 C10 bmse000686 5 23 2 25.012 1 1 1 C4 bmse000686 5 23 2 25.012 1 1 1 C9 bmse000686 5 24 1 0.94 1 1 1 H31 bmse000686 5 24 1 0.94 1 1 1 H33 bmse000686 5 24 1 0.94 1 1 1 H32 bmse000686 5 24 2 23.932 1 1 1 C2 bmse000686 5 25 1 1.422 1 1 1 H64 bmse000686 5 25 1 1.422 1 1 1 H62 bmse000686 5 25 1 1.422 1 1 1 H65 bmse000686 5 25 1 1.422 1 1 1 H63 bmse000686 5 25 1 1.422 1 1 1 H55 bmse000686 5 25 1 1.422 1 1 1 H56 bmse000686 5 25 1 1.422 1 1 1 H60 bmse000686 5 25 1 1.422 1 1 1 H51 bmse000686 5 25 1 1.422 1 1 1 H52 bmse000686 5 25 1 1.422 1 1 1 H45 bmse000686 5 25 1 1.422 1 1 1 H46 bmse000686 5 25 1 1.422 1 1 1 H41 bmse000686 5 25 1 1.422 1 1 1 H42 bmse000686 5 25 1 1.422 1 1 1 H43 bmse000686 5 25 1 1.422 1 1 1 H44 bmse000686 5 25 1 1.422 1 1 1 H39 bmse000686 5 25 1 1.422 1 1 1 H40 bmse000686 5 25 1 1.422 1 1 1 H53 bmse000686 5 25 1 1.422 1 1 1 H54 bmse000686 5 25 1 1.422 1 1 1 H59 bmse000686 5 25 1 1.422 1 1 1 H57 bmse000686 5 25 1 1.422 1 1 1 H58 bmse000686 5 25 1 1.422 1 1 1 H49 bmse000686 5 25 1 1.422 1 1 1 H50 bmse000686 5 25 1 1.422 1 1 1 H37 bmse000686 5 25 1 1.422 1 1 1 H38 bmse000686 5 25 2 21.616 1 1 1 C13 bmse000686 5 25 2 21.616 1 1 1 C11 bmse000686 5 25 2 21.616 1 1 1 C8 bmse000686 5 25 2 21.616 1 1 1 C6 bmse000686 5 25 2 21.616 1 1 1 C7 bmse000686 5 25 2 21.616 1 1 1 C5 bmse000686 5 25 2 21.616 1 1 1 C12 bmse000686 5 25 2 21.616 1 1 1 C14 bmse000686 5 25 2 21.616 1 1 1 C10 bmse000686 5 25 2 21.616 1 1 1 C4 bmse000686 5 25 2 21.616 1 1 1 C9 bmse000686 5 26 1 1.275 1 1 1 H64 bmse000686 5 26 1 1.275 1 1 1 H62 bmse000686 5 26 1 1.275 1 1 1 H65 bmse000686 5 26 1 1.275 1 1 1 H63 bmse000686 5 26 1 1.275 1 1 1 H55 bmse000686 5 26 1 1.275 1 1 1 H56 bmse000686 5 26 1 1.275 1 1 1 H60 bmse000686 5 26 1 1.275 1 1 1 H51 bmse000686 5 26 1 1.275 1 1 1 H52 bmse000686 5 26 1 1.275 1 1 1 H45 bmse000686 5 26 1 1.275 1 1 1 H46 bmse000686 5 26 1 1.275 1 1 1 H41 bmse000686 5 26 1 1.275 1 1 1 H42 bmse000686 5 26 1 1.275 1 1 1 H43 bmse000686 5 26 1 1.275 1 1 1 H44 bmse000686 5 26 1 1.275 1 1 1 H39 bmse000686 5 26 1 1.275 1 1 1 H40 bmse000686 5 26 1 1.275 1 1 1 H53 bmse000686 5 26 1 1.275 1 1 1 H54 bmse000686 5 26 1 1.275 1 1 1 H59 bmse000686 5 26 1 1.275 1 1 1 H57 bmse000686 5 26 1 1.275 1 1 1 H58 bmse000686 5 26 1 1.275 1 1 1 H49 bmse000686 5 26 1 1.275 1 1 1 H50 bmse000686 5 26 1 1.275 1 1 1 H37 bmse000686 5 26 1 1.275 1 1 1 H38 bmse000686 5 26 2 21.616 1 1 1 C13 bmse000686 5 26 2 21.616 1 1 1 C11 bmse000686 5 26 2 21.616 1 1 1 C8 bmse000686 5 26 2 21.616 1 1 1 C6 bmse000686 5 26 2 21.616 1 1 1 C7 bmse000686 5 26 2 21.616 1 1 1 C5 bmse000686 5 26 2 21.616 1 1 1 C12 bmse000686 5 26 2 21.616 1 1 1 C14 bmse000686 5 26 2 21.616 1 1 1 C10 bmse000686 5 26 2 21.616 1 1 1 C4 bmse000686 5 26 2 21.616 1 1 1 C9 bmse000686 5 27 1 0.941 1 1 1 H30 bmse000686 5 27 1 0.941 1 1 1 H29 bmse000686 5 27 1 0.941 1 1 1 H28 bmse000686 5 27 2 18.682 1 1 1 C1 bmse000686 5 28 1 0.684 1 1 1 H34 bmse000686 5 28 1 0.684 1 1 1 H36 bmse000686 5 28 1 0.684 1 1 1 H35 bmse000686 5 28 2 12.423 1 1 1 C3 bmse000686 5 stop_ save_