data_bmse000908 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000908 _Entry.Title chenodeoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000908 _Entry.BMRB_internal_directory_name chenodeoxycholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000908 2 Mark Anderson E. bmse000908 3 John Markley L. bmse000908 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000908 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000908 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000908 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 bmse000908 '1H chemical shifts' 173 bmse000908 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB 'Original spectra from MMC' bmse000908 2 2012-03-30 2012-02-28 update BMRB 'removed existing spectral peaks' bmse000908 3 2012-03-30 2012-02-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000908 4 2012-07-24 2012-02-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000908 5 2012-09-13 2012-02-28 update BMRB 'Added PubChem SID 144080909 to database loop' bmse000908 6 2012-10-17 2012-02-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000908 7 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000908 8 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000908 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000908 _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. bmse000908 1 2 T. Barrett T. ? bmse000908 1 3 D. Benson D. A. bmse000908 1 4 S. Bryant S. H. bmse000908 1 5 K. Canese K. ? bmse000908 1 6 V. Chetvenin V. ? bmse000908 1 7 D. Church D. M. bmse000908 1 8 M. DiCuccio M. ? bmse000908 1 9 R. Edgar R. ? bmse000908 1 10 S. Federhen S. ? bmse000908 1 11 L. Geer L. Y. bmse000908 1 12 W. Helmberg W. ? bmse000908 1 13 Y. Kapustin Y. ? bmse000908 1 14 D. Kenton D. L. bmse000908 1 15 O. Khovayko O. ? bmse000908 1 16 D. Lipman D. J. bmse000908 1 17 T. Madden T. L. bmse000908 1 18 D. Maglott D. R. bmse000908 1 19 J. Ostell J. ? bmse000908 1 20 K. Pruitt K. D. bmse000908 1 21 G. Schuler G. D. bmse000908 1 22 L. Schriml L. M. bmse000908 1 23 E. Sequeira E. ? bmse000908 1 24 S. Sherry S. T. bmse000908 1 25 K. Sirotkin K. ? bmse000908 1 26 A. Souvorov A. ? bmse000908 1 27 G. Starchenko G. ? bmse000908 1 28 T. Suzek T. O. bmse000908 1 29 R. Tatusov R. ? bmse000908 1 30 T. Tatusova T. A. bmse000908 1 31 L. Bagner L. ? bmse000908 1 32 E. Yaschenko E. ? bmse000908 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000908 _Assembly.ID 1 _Assembly.Name Chenodeoxycholic _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 'Chenodeoxycholic acid' 1 $Chenodeoxycholic-acid yes native no no bmse000908 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chenodeoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode Chenodeoxycholic-acid _Entity.Entry_ID bmse000908 _Entity.ID 1 _Entity.Name 'Chenodeoxycholic 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 bmse000908 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 bmse000908 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Chenodeoxycholic-acid 'not applicable' bmse000908 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 bmse000908 _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 $Chenodeoxycholic-acid 'chemical synthesis' bmse000908 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 bmse000908 _Chem_comp.ID 1 _Chem_comp.Name 'Chenodeoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000908 _Chem_comp.InChI_code InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C 416.3731758796 _Chem_comp.Formula_mono_iso_wt_15N 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.3731758796 _Chem_comp.Image_file_name bmse000908.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000908.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 'Chenodeoxycholic acid' synonym bmse000908 1 'Anthropodesoxycholic acid' synonym bmse000908 1 '7-alpha-Hydroxylithocholic acid' synonym bmse000908 1 'Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-' synonym bmse000908 1 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)' synonym bmse000908 1 'Acide chenodeoxycholique [INN-French]' synonym bmse000908 1 Chenix synonym bmse000908 1 'Anthropododesoxycholic acid' synonym bmse000908 1 Chenodiol synonym bmse000908 1 'Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)-' synonym bmse000908 1 'Acidum chenodeoxycholicum [INN-Latin]' synonym bmse000908 1 'Sodium Chenodeoxycholate' synonym bmse000908 1 'Chenic acid' synonym bmse000908 1 'Acidum chenodeoxycholicum' synonym bmse000908 1 CDCA synonym bmse000908 1 '3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid' synonym bmse000908 1 '3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid' synonym bmse000908 1 'Chenique Acid' synonym bmse000908 1 'Acide chenodeoxycholique' synonym bmse000908 1 'anthropodesoxycholic acid' synonym bmse000908 1 'Chendeoxycholic Acid' synonym bmse000908 1 'Chenodeoxycholic Acid' synonym bmse000908 1 'gallodesoxycholic acid' synonym bmse000908 1 'Chenodesoxycholsaeure [German]' synonym bmse000908 1 '3alpha,7alpha-Dihydroxy-5beta-cholanic acid' synonym bmse000908 1 CHENODIOL synonym bmse000908 1 'Gallodesoxycholic acid' synonym bmse000908 1 'Anthropodeoxycholic acid' synonym bmse000908 1 Henohol synonym bmse000908 1 'Chenodesoxycholic acid' synonym bmse000908 1 '3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid' synonym bmse000908 1 '3-alpha,7-alpha-Dihydroxycholansaeure [German]' synonym bmse000908 1 3-alpha,7-alpha-Dihydroxycholansaeure synonym bmse000908 1 '(3beta,7beta,8xi,9xi,14xi,17alpha)-3,7-dihydroxycholan-24-oic acid' synonym bmse000908 1 Chendol synonym bmse000908 1 'Acido chenodeoxicholico [INN-Spanish]' synonym bmse000908 1 '3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid' synonym bmse000908 1 '5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-' synonym bmse000908 1 '7alpha-hydroxylithocholic acid' synonym bmse000908 1 '3-alpha,7-alpha-Dihydroxycholanic acid' synonym bmse000908 1 '(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid' synonym bmse000908 1 'Chenodeoxycholic acid (JP16/INN)' synonym bmse000908 1 Chenodeoxycholate synonym bmse000908 1 'Acido chenodeoxicholico' synonym bmse000908 1 Chenodesoxycholsaeure synonym bmse000908 1 Chenofalk synonym bmse000908 1 'anthropodeoxycholic acid' synonym bmse000908 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 ; INCHI na na bmse000908 1 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHI ALATIS 3.003 bmse000908 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,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000908 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000908 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000908 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000908 1 ; (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000908 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(CCC3C2C(CC4C3(CCC(C4)O)C)O)C bmse000908 1 isomeric C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C bmse000908 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O26 O 7.9506 -3.0540 1 bmse000908 1 O25 O 2.5357 -3.0749 2 bmse000908 1 O27 O 11.7640 3.5462 3 bmse000908 1 O28 O 12.1212 1.8513 4 bmse000908 1 C18 C 7.9288 -1.0226 5 bmse000908 1 C24 C 7.9288 -0.0226 6 bmse000908 1 C22 C 7.0628 -1.5226 7 bmse000908 1 C19 C 6.1968 -1.0226 8 bmse000908 1 C23 C 5.2868 -1.5294 9 bmse000908 1 C17 C 8.8750 0.2821 10 bmse000908 1 C15 C 5.2787 -2.5710 11 bmse000908 1 C11 C 7.0628 0.4774 12 bmse000908 1 C9 C 6.1968 -0.0226 13 bmse000908 1 C20 C 7.0789 -2.5641 14 bmse000908 1 C6 C 8.8750 -1.3273 15 bmse000908 1 C5 C 9.4586 -0.5226 16 bmse000908 1 C13 C 6.1808 -3.0918 17 bmse000908 1 C10 C 4.3599 -0.9653 18 bmse000908 1 C3 C 7.9288 0.9774 19 bmse000908 1 C14 C 9.1857 1.2327 20 bmse000908 1 C12 C 4.3433 -3.1208 21 bmse000908 1 C2 C 5.2945 -0.5295 22 bmse000908 1 C8 C 3.4120 -1.4933 23 bmse000908 1 C16 C 3.4037 -2.5783 24 bmse000908 1 C4 C 10.1642 1.4389 25 bmse000908 1 C1 C 8.5179 1.9770 26 bmse000908 1 C7 C 10.4749 2.3894 27 bmse000908 1 C21 C 11.4534 2.5956 28 bmse000908 1 H62 H 8.0188 -1.8678 29 bmse000908 1 H65 H 7.8022 -1.9419 30 bmse000908 1 H63 H 6.9329 -0.5976 31 bmse000908 1 H61 H 9.7148 0.4140 32 bmse000908 1 H59 H 5.2820 -3.4210 33 bmse000908 1 H52 H 7.4613 0.9524 34 bmse000908 1 H53 H 6.6643 0.9524 35 bmse000908 1 H48 H 5.9847 0.5600 36 bmse000908 1 H49 H 5.5862 -0.1302 37 bmse000908 1 H64 H 7.6116 -2.2469 38 bmse000908 1 H42 H 8.6240 -1.8942 39 bmse000908 1 H43 H 9.4124 -1.6365 40 bmse000908 1 H40 H 9.9195 -0.9373 41 bmse000908 1 H41 H 9.9195 -0.1079 42 bmse000908 1 H56 H 5.7835 -3.5678 43 bmse000908 1 H57 H 6.5818 -3.5647 44 bmse000908 1 H50 H 4.7681 -0.4987 45 bmse000908 1 H51 H 3.9700 -0.4833 46 bmse000908 1 H35 H 8.5488 0.9774 47 bmse000908 1 H37 H 7.9288 1.5974 48 bmse000908 1 H36 H 7.3088 0.9774 49 bmse000908 1 H58 H 9.3783 1.8220 50 bmse000908 1 H54 H 3.9460 -3.5967 51 bmse000908 1 H55 H 4.7443 -3.5936 52 bmse000908 1 H32 H 5.9145 -0.5342 53 bmse000908 1 H34 H 5.2993 0.0905 54 bmse000908 1 H33 H 4.6745 -0.5247 55 bmse000908 1 H46 H 3.2075 -0.9080 56 bmse000908 1 H47 H 2.8004 -1.5947 57 bmse000908 1 H60 H 3.4025 -3.1983 58 bmse000908 1 H38 H 10.1848 0.8192 59 bmse000908 1 H39 H 10.7780 1.3515 60 bmse000908 1 H67 H 7.9578 -3.6740 61 bmse000908 1 H30 H 8.9793 2.3910 62 bmse000908 1 H31 H 8.1038 2.4384 63 bmse000908 1 H29 H 8.0564 1.5629 64 bmse000908 1 H66 H 2.0000 -2.7628 65 bmse000908 1 H44 H 10.4543 3.0091 66 bmse000908 1 H45 H 9.8611 2.4768 67 bmse000908 1 H68 H 12.3707 3.6740 68 bmse000908 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O26 O1 BMRB bmse000908 1 O25 O2 BMRB bmse000908 1 O27 O3 BMRB bmse000908 1 O28 O4 BMRB bmse000908 1 C18 C5 BMRB bmse000908 1 C24 C6 BMRB bmse000908 1 C22 C7 BMRB bmse000908 1 C19 C8 BMRB bmse000908 1 C23 C9 BMRB bmse000908 1 C17 C10 BMRB bmse000908 1 C15 C11 BMRB bmse000908 1 C11 C12 BMRB bmse000908 1 C9 C13 BMRB bmse000908 1 C20 C14 BMRB bmse000908 1 C6 C15 BMRB bmse000908 1 C5 C16 BMRB bmse000908 1 C13 C17 BMRB bmse000908 1 C10 C18 BMRB bmse000908 1 C3 C19 BMRB bmse000908 1 C14 C20 BMRB bmse000908 1 C12 C21 BMRB bmse000908 1 C2 C22 BMRB bmse000908 1 C8 C23 BMRB bmse000908 1 C16 C24 BMRB bmse000908 1 C4 C25 BMRB bmse000908 1 C1 C26 BMRB bmse000908 1 C7 C27 BMRB bmse000908 1 C21 C28 BMRB bmse000908 1 H62 H29 BMRB bmse000908 1 H65 H30 BMRB bmse000908 1 H63 H31 BMRB bmse000908 1 H61 H32 BMRB bmse000908 1 H59 H33 BMRB bmse000908 1 H52 H34 BMRB bmse000908 1 H53 H35 BMRB bmse000908 1 H48 H36 BMRB bmse000908 1 H49 H37 BMRB bmse000908 1 H64 H38 BMRB bmse000908 1 H42 H39 BMRB bmse000908 1 H43 H40 BMRB bmse000908 1 H40 H41 BMRB bmse000908 1 H41 H42 BMRB bmse000908 1 H56 H43 BMRB bmse000908 1 H57 H44 BMRB bmse000908 1 H50 H45 BMRB bmse000908 1 H51 H46 BMRB bmse000908 1 H35 H47 BMRB bmse000908 1 H37 H48 BMRB bmse000908 1 H36 H49 BMRB bmse000908 1 H58 H50 BMRB bmse000908 1 H54 H51 BMRB bmse000908 1 H55 H52 BMRB bmse000908 1 H32 H53 BMRB bmse000908 1 H34 H54 BMRB bmse000908 1 H33 H55 BMRB bmse000908 1 H46 H56 BMRB bmse000908 1 H47 H57 BMRB bmse000908 1 H60 H58 BMRB bmse000908 1 H38 H59 BMRB bmse000908 1 H39 H60 BMRB bmse000908 1 H67 H61 BMRB bmse000908 1 H30 H62 BMRB bmse000908 1 H31 H63 BMRB bmse000908 1 H29 H64 BMRB bmse000908 1 H66 H65 BMRB bmse000908 1 H44 H66 BMRB bmse000908 1 H45 H67 BMRB bmse000908 1 H68 H68 BMRB bmse000908 1 O26 O26 ALATIS bmse000908 1 O25 O25 ALATIS bmse000908 1 O27 O27 ALATIS bmse000908 1 O28 O28 ALATIS bmse000908 1 C18 C18 ALATIS bmse000908 1 C24 C24 ALATIS bmse000908 1 C22 C22 ALATIS bmse000908 1 C19 C19 ALATIS bmse000908 1 C23 C23 ALATIS bmse000908 1 C17 C17 ALATIS bmse000908 1 C15 C15 ALATIS bmse000908 1 C11 C11 ALATIS bmse000908 1 C9 C9 ALATIS bmse000908 1 C20 C20 ALATIS bmse000908 1 C6 C6 ALATIS bmse000908 1 C5 C5 ALATIS bmse000908 1 C13 C13 ALATIS bmse000908 1 C10 C10 ALATIS bmse000908 1 C3 C3 ALATIS bmse000908 1 C14 C14 ALATIS bmse000908 1 C12 C12 ALATIS bmse000908 1 C2 C2 ALATIS bmse000908 1 C8 C8 ALATIS bmse000908 1 C16 C16 ALATIS bmse000908 1 C4 C4 ALATIS bmse000908 1 C1 C1 ALATIS bmse000908 1 C7 C7 ALATIS bmse000908 1 C21 C21 ALATIS bmse000908 1 H62 H62 ALATIS bmse000908 1 H65 H65 ALATIS bmse000908 1 H63 H63 ALATIS bmse000908 1 H61 H61 ALATIS bmse000908 1 H59 H59 ALATIS bmse000908 1 H52 H52 ALATIS bmse000908 1 H53 H53 ALATIS bmse000908 1 H48 H48 ALATIS bmse000908 1 H49 H49 ALATIS bmse000908 1 H64 H64 ALATIS bmse000908 1 H42 H42 ALATIS bmse000908 1 H43 H43 ALATIS bmse000908 1 H40 H40 ALATIS bmse000908 1 H41 H41 ALATIS bmse000908 1 H56 H56 ALATIS bmse000908 1 H57 H57 ALATIS bmse000908 1 H50 H50 ALATIS bmse000908 1 H51 H51 ALATIS bmse000908 1 H35 H35 ALATIS bmse000908 1 H37 H37 ALATIS bmse000908 1 H36 H36 ALATIS bmse000908 1 H58 H58 ALATIS bmse000908 1 H54 H54 ALATIS bmse000908 1 H55 H55 ALATIS bmse000908 1 H32 H32 ALATIS bmse000908 1 H34 H34 ALATIS bmse000908 1 H33 H33 ALATIS bmse000908 1 H46 H46 ALATIS bmse000908 1 H47 H47 ALATIS bmse000908 1 H60 H60 ALATIS bmse000908 1 H38 H38 ALATIS bmse000908 1 H39 H39 ALATIS bmse000908 1 H67 H67 ALATIS bmse000908 1 H30 H30 ALATIS bmse000908 1 H31 H31 ALATIS bmse000908 1 H29 H29 ALATIS bmse000908 1 H66 H66 ALATIS bmse000908 1 H44 H44 ALATIS bmse000908 1 H45 H45 ALATIS bmse000908 1 H68 H68 ALATIS bmse000908 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 C20 O26 bmse000908 1 2 covalent SING O26 H67 bmse000908 1 3 covalent SING C16 O25 bmse000908 1 4 covalent SING O25 H66 bmse000908 1 5 covalent SING O27 C21 bmse000908 1 6 covalent SING O27 H68 bmse000908 1 7 covalent DOUB O28 C21 bmse000908 1 8 covalent SING C18 C24 bmse000908 1 9 covalent SING C18 C22 bmse000908 1 10 covalent SING C18 C6 bmse000908 1 11 covalent SING C18 H62 bmse000908 1 12 covalent SING C24 C17 bmse000908 1 13 covalent SING C24 C11 bmse000908 1 14 covalent SING C24 C3 bmse000908 1 15 covalent SING C22 C19 bmse000908 1 16 covalent SING C22 C20 bmse000908 1 17 covalent SING C22 H65 bmse000908 1 18 covalent SING C19 C23 bmse000908 1 19 covalent SING C19 C9 bmse000908 1 20 covalent SING C19 H63 bmse000908 1 21 covalent SING C23 C15 bmse000908 1 22 covalent SING C23 C10 bmse000908 1 23 covalent SING C23 C2 bmse000908 1 24 covalent SING C17 C5 bmse000908 1 25 covalent SING C17 C14 bmse000908 1 26 covalent SING C17 H61 bmse000908 1 27 covalent SING C15 C13 bmse000908 1 28 covalent SING C15 C12 bmse000908 1 29 covalent SING C15 H59 bmse000908 1 30 covalent SING C11 C9 bmse000908 1 31 covalent SING C11 H52 bmse000908 1 32 covalent SING C11 H53 bmse000908 1 33 covalent SING C9 H48 bmse000908 1 34 covalent SING C9 H49 bmse000908 1 35 covalent SING C20 C13 bmse000908 1 36 covalent SING C20 H64 bmse000908 1 37 covalent SING C6 C5 bmse000908 1 38 covalent SING C6 H42 bmse000908 1 39 covalent SING C6 H43 bmse000908 1 40 covalent SING C5 H40 bmse000908 1 41 covalent SING C5 H41 bmse000908 1 42 covalent SING C13 H56 bmse000908 1 43 covalent SING C13 H57 bmse000908 1 44 covalent SING C10 C8 bmse000908 1 45 covalent SING C10 H50 bmse000908 1 46 covalent SING C10 H51 bmse000908 1 47 covalent SING C3 H35 bmse000908 1 48 covalent SING C3 H37 bmse000908 1 49 covalent SING C3 H36 bmse000908 1 50 covalent SING C14 C4 bmse000908 1 51 covalent SING C14 C1 bmse000908 1 52 covalent SING C14 H58 bmse000908 1 53 covalent SING C12 C16 bmse000908 1 54 covalent SING C12 H54 bmse000908 1 55 covalent SING C12 H55 bmse000908 1 56 covalent SING C2 H32 bmse000908 1 57 covalent SING C2 H34 bmse000908 1 58 covalent SING C2 H33 bmse000908 1 59 covalent SING C8 C16 bmse000908 1 60 covalent SING C8 H46 bmse000908 1 61 covalent SING C8 H47 bmse000908 1 62 covalent SING C16 H60 bmse000908 1 63 covalent SING C4 C7 bmse000908 1 64 covalent SING C4 H38 bmse000908 1 65 covalent SING C4 H39 bmse000908 1 66 covalent SING C1 H30 bmse000908 1 67 covalent SING C1 H31 bmse000908 1 68 covalent SING C1 H29 bmse000908 1 69 covalent SING C7 C21 bmse000908 1 70 covalent SING C7 H44 bmse000908 1 71 covalent SING C7 H45 bmse000908 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 144080909 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes PubChem 10133 cid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes CAS 474-25-9 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes PubChem 24893153 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes MMCD cq_01560 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes 'MDL number' MFCD00064142 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 yes 'Beilstein Registry Number' 3219887 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 5536 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 24893153 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 7850920 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 7847231 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 8145528 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 153371 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no PubChem 49857244 sid 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no 'CAS Registry' 474-25-9 'registry number' 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no ChEBI CHEBI:16755 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no LeadScope LS-7259 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no EINECS 207-481-8 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no CCRIS 2195 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no LipidMAPS LMST04010032 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no KEGG D00163 'compound ID' 'Chenodeoxycholic acid' 'matching entry' bmse000908 1 no ChemIDplus 000474259 ? 'Chenodeoxycholic acid' 'matching entry' bmse000908 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 bmse000908 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000908 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Chenodeoxycholic acid' 'natural abundance' 1 $Chenodeoxycholic-acid Solute saturated mM sigma/aldrich 'Chenodeoxycholic acid' bmse000908 1 2 acetone ? ? ? Solvent 100 % ? ? bmse000908 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000908 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 bmse000908 _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 bmse000908 1 temperature 298 K bmse000908 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000908 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000908 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000908 1 Processing bmse000908 1 'Data analysis' bmse000908 1 'Peak picking' bmse000908 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000908 _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 bmse000908 _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 bmse000908 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000908 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' bmse000908 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 04.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 05.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 1 06.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000908 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000908 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000908 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000908 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000908 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000908 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000908 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000908 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000908 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000908 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000908 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000908 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000908 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000908 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000908 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000908 1 7 03.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000908 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000908 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000908 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000908 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000908 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000908 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 bmse000908 _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 bmse000908 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000908 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 bmse000908 _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 bmse000908 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000908 1 3 '1D 13C' 1 $sample_1 bmse000908 1 4 '1D DEPT90' 1 $sample_1 bmse000908 1 5 '1D DEPT135' 1 $sample_1 bmse000908 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000908 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000908 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000908 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000908 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000908 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 C18 C 13 51.209 1 C5 bmse000908 1 2 1 1 1 C24 C 13 43.201 1 C6 bmse000908 1 3 1 1 1 C22 C 13 42.807 4 C7 bmse000908 1 4 1 1 1 C22 C 13 40.448 4 C7 bmse000908 1 5 1 1 1 C22 C 13 33.615 4 C7 bmse000908 1 6 1 1 1 C19 C 13 42.807 4 C8 bmse000908 1 7 1 1 1 C19 C 13 40.448 4 C8 bmse000908 1 8 1 1 1 C19 C 13 33.615 4 C8 bmse000908 1 9 1 1 1 C23 C 13 40.684 4 C9 bmse000908 1 10 1 1 1 C23 C 13 36.395 4 C9 bmse000908 1 11 1 1 1 C23 C 13 35.868 4 C9 bmse000908 1 12 1 1 1 C23 C 13 31.826 4 C9 bmse000908 1 13 1 1 1 C23 C 13 31.583 4 C9 bmse000908 1 14 1 1 1 C23 C 13 31.176 4 C9 bmse000908 1 15 1 1 1 C23 C 13 28.899 4 C9 bmse000908 1 16 1 1 1 C23 C 13 24.262 4 C9 bmse000908 1 17 1 1 1 C23 C 13 21.406 4 C9 bmse000908 1 18 1 1 1 C17 C 13 56.880 1 C10 bmse000908 1 19 1 1 1 C15 C 13 42.807 4 C11 bmse000908 1 20 1 1 1 C15 C 13 40.448 4 C11 bmse000908 1 21 1 1 1 C15 C 13 33.615 4 C11 bmse000908 1 22 1 1 1 C11 C 13 40.684 4 C12 bmse000908 1 23 1 1 1 C11 C 13 36.395 4 C12 bmse000908 1 24 1 1 1 C11 C 13 35.868 4 C12 bmse000908 1 25 1 1 1 C11 C 13 31.826 4 C12 bmse000908 1 26 1 1 1 C11 C 13 31.583 4 C12 bmse000908 1 27 1 1 1 C11 C 13 31.176 4 C12 bmse000908 1 28 1 1 1 C11 C 13 28.899 4 C12 bmse000908 1 29 1 1 1 C11 C 13 24.262 4 C12 bmse000908 1 30 1 1 1 C11 C 13 21.406 4 C12 bmse000908 1 31 1 1 1 C9 C 13 40.684 4 C13 bmse000908 1 32 1 1 1 C9 C 13 36.395 4 C13 bmse000908 1 33 1 1 1 C9 C 13 35.868 4 C13 bmse000908 1 34 1 1 1 C9 C 13 31.826 4 C13 bmse000908 1 35 1 1 1 C9 C 13 31.583 4 C13 bmse000908 1 36 1 1 1 C9 C 13 31.176 4 C13 bmse000908 1 37 1 1 1 C9 C 13 28.899 4 C13 bmse000908 1 38 1 1 1 C9 C 13 24.262 4 C13 bmse000908 1 39 1 1 1 C9 C 13 21.406 4 C13 bmse000908 1 40 1 1 1 C20 C 13 72.008 1 C14 bmse000908 1 41 1 1 1 C20 C 13 67.993 1 C14 bmse000908 1 42 1 1 1 C6 C 13 40.684 4 C15 bmse000908 1 43 1 1 1 C6 C 13 36.395 4 C15 bmse000908 1 44 1 1 1 C6 C 13 35.868 4 C15 bmse000908 1 45 1 1 1 C6 C 13 31.826 4 C15 bmse000908 1 46 1 1 1 C6 C 13 31.583 4 C15 bmse000908 1 47 1 1 1 C6 C 13 31.176 4 C15 bmse000908 1 48 1 1 1 C6 C 13 28.899 4 C15 bmse000908 1 49 1 1 1 C6 C 13 24.262 4 C15 bmse000908 1 50 1 1 1 C6 C 13 21.406 4 C15 bmse000908 1 51 1 1 1 C5 C 13 40.684 4 C16 bmse000908 1 52 1 1 1 C5 C 13 36.395 4 C16 bmse000908 1 53 1 1 1 C5 C 13 35.868 4 C16 bmse000908 1 54 1 1 1 C5 C 13 31.826 4 C16 bmse000908 1 55 1 1 1 C5 C 13 31.583 4 C16 bmse000908 1 56 1 1 1 C5 C 13 31.176 4 C16 bmse000908 1 57 1 1 1 C5 C 13 28.899 4 C16 bmse000908 1 58 1 1 1 C5 C 13 24.262 4 C16 bmse000908 1 59 1 1 1 C5 C 13 21.406 4 C16 bmse000908 1 60 1 1 1 C13 C 13 40.684 4 C17 bmse000908 1 61 1 1 1 C13 C 13 36.395 4 C17 bmse000908 1 62 1 1 1 C13 C 13 35.868 4 C17 bmse000908 1 63 1 1 1 C13 C 13 31.826 4 C17 bmse000908 1 64 1 1 1 C13 C 13 31.583 4 C17 bmse000908 1 65 1 1 1 C13 C 13 31.176 4 C17 bmse000908 1 66 1 1 1 C13 C 13 28.899 4 C17 bmse000908 1 67 1 1 1 C13 C 13 24.262 4 C17 bmse000908 1 68 1 1 1 C13 C 13 21.406 4 C17 bmse000908 1 69 1 1 1 C10 C 13 40.684 4 C18 bmse000908 1 70 1 1 1 C10 C 13 36.395 4 C18 bmse000908 1 71 1 1 1 C10 C 13 35.868 4 C18 bmse000908 1 72 1 1 1 C10 C 13 31.826 4 C18 bmse000908 1 73 1 1 1 C10 C 13 31.583 4 C18 bmse000908 1 74 1 1 1 C10 C 13 31.176 4 C18 bmse000908 1 75 1 1 1 C10 C 13 28.899 4 C18 bmse000908 1 76 1 1 1 C10 C 13 24.262 4 C18 bmse000908 1 77 1 1 1 C10 C 13 21.406 4 C18 bmse000908 1 78 1 1 1 C3 C 13 12.183 1 C19 bmse000908 1 79 1 1 1 C14 C 13 36.245 1 C20 bmse000908 1 80 1 1 1 C12 C 13 40.684 4 C21 bmse000908 1 81 1 1 1 C12 C 13 36.395 4 C21 bmse000908 1 82 1 1 1 C12 C 13 35.868 4 C21 bmse000908 1 83 1 1 1 C12 C 13 31.826 4 C21 bmse000908 1 84 1 1 1 C12 C 13 31.583 4 C21 bmse000908 1 85 1 1 1 C12 C 13 31.176 4 C21 bmse000908 1 86 1 1 1 C12 C 13 28.899 4 C21 bmse000908 1 87 1 1 1 C12 C 13 24.262 4 C21 bmse000908 1 88 1 1 1 C12 C 13 21.406 4 C21 bmse000908 1 89 1 1 1 C2 C 13 23.356 1 C22 bmse000908 1 90 1 1 1 C8 C 13 40.684 4 C23 bmse000908 1 91 1 1 1 C8 C 13 36.395 4 C23 bmse000908 1 92 1 1 1 C8 C 13 35.868 4 C23 bmse000908 1 93 1 1 1 C8 C 13 31.826 4 C23 bmse000908 1 94 1 1 1 C8 C 13 31.583 4 C23 bmse000908 1 95 1 1 1 C8 C 13 31.176 4 C23 bmse000908 1 96 1 1 1 C8 C 13 28.899 4 C23 bmse000908 1 97 1 1 1 C8 C 13 24.262 4 C23 bmse000908 1 98 1 1 1 C8 C 13 21.406 4 C23 bmse000908 1 99 1 1 1 C16 C 13 72.008 1 C24 bmse000908 1 100 1 1 1 C16 C 13 67.993 1 C24 bmse000908 1 101 1 1 1 C4 C 13 40.684 4 C25 bmse000908 1 102 1 1 1 C4 C 13 36.395 4 C25 bmse000908 1 103 1 1 1 C4 C 13 35.868 4 C25 bmse000908 1 104 1 1 1 C4 C 13 31.826 4 C25 bmse000908 1 105 1 1 1 C4 C 13 31.583 4 C25 bmse000908 1 106 1 1 1 C4 C 13 31.176 4 C25 bmse000908 1 107 1 1 1 C4 C 13 28.899 4 C25 bmse000908 1 108 1 1 1 C4 C 13 24.262 4 C25 bmse000908 1 109 1 1 1 C4 C 13 21.406 4 C25 bmse000908 1 110 1 1 1 C1 C 13 18.711 1 C26 bmse000908 1 111 1 1 1 C7 C 13 40.684 4 C27 bmse000908 1 112 1 1 1 C7 C 13 36.395 4 C27 bmse000908 1 113 1 1 1 C7 C 13 35.868 4 C27 bmse000908 1 114 1 1 1 C7 C 13 31.826 4 C27 bmse000908 1 115 1 1 1 C7 C 13 31.583 4 C27 bmse000908 1 116 1 1 1 C7 C 13 31.176 4 C27 bmse000908 1 117 1 1 1 C7 C 13 28.899 4 C27 bmse000908 1 118 1 1 1 C7 C 13 24.262 4 C27 bmse000908 1 119 1 1 1 C7 C 13 21.406 4 C27 bmse000908 1 120 1 1 1 C21 C 13 175.129 1 C28 bmse000908 1 121 1 1 1 H52 H 1 2.345 4 H34 bmse000908 1 122 1 1 1 H52 H 1 2.212 4 H34 bmse000908 1 123 1 1 1 H52 H 1 2.056 4 H34 bmse000908 1 124 1 1 1 H52 H 1 1.861 4 H34 bmse000908 1 125 1 1 1 H52 H 1 1.582 4 H34 bmse000908 1 126 1 1 1 H52 H 1 1.491 4 H34 bmse000908 1 127 1 1 1 H52 H 1 1.325 4 H34 bmse000908 1 128 1 1 1 H52 H 1 1.154 4 H34 bmse000908 1 129 1 1 1 H53 H 1 2.345 4 H35 bmse000908 1 130 1 1 1 H53 H 1 2.212 4 H35 bmse000908 1 131 1 1 1 H53 H 1 2.056 4 H35 bmse000908 1 132 1 1 1 H53 H 1 1.861 4 H35 bmse000908 1 133 1 1 1 H53 H 1 1.582 4 H35 bmse000908 1 134 1 1 1 H53 H 1 1.491 4 H35 bmse000908 1 135 1 1 1 H53 H 1 1.325 4 H35 bmse000908 1 136 1 1 1 H53 H 1 1.154 4 H35 bmse000908 1 137 1 1 1 H48 H 1 2.345 4 H36 bmse000908 1 138 1 1 1 H48 H 1 2.212 4 H36 bmse000908 1 139 1 1 1 H48 H 1 2.056 4 H36 bmse000908 1 140 1 1 1 H48 H 1 1.861 4 H36 bmse000908 1 141 1 1 1 H48 H 1 1.582 4 H36 bmse000908 1 142 1 1 1 H48 H 1 1.491 4 H36 bmse000908 1 143 1 1 1 H48 H 1 1.325 4 H36 bmse000908 1 144 1 1 1 H48 H 1 1.154 4 H36 bmse000908 1 145 1 1 1 H49 H 1 2.345 4 H37 bmse000908 1 146 1 1 1 H49 H 1 2.212 4 H37 bmse000908 1 147 1 1 1 H49 H 1 2.056 4 H37 bmse000908 1 148 1 1 1 H49 H 1 1.861 4 H37 bmse000908 1 149 1 1 1 H49 H 1 1.582 4 H37 bmse000908 1 150 1 1 1 H49 H 1 1.491 4 H37 bmse000908 1 151 1 1 1 H49 H 1 1.325 4 H37 bmse000908 1 152 1 1 1 H49 H 1 1.154 4 H37 bmse000908 1 153 1 1 1 H64 H 1 3.814 4 H38 bmse000908 1 154 1 1 1 H64 H 1 3.348 4 H38 bmse000908 1 155 1 1 1 H42 H 1 2.345 4 H39 bmse000908 1 156 1 1 1 H42 H 1 2.212 4 H39 bmse000908 1 157 1 1 1 H42 H 1 2.056 4 H39 bmse000908 1 158 1 1 1 H42 H 1 1.861 4 H39 bmse000908 1 159 1 1 1 H42 H 1 1.582 4 H39 bmse000908 1 160 1 1 1 H42 H 1 1.491 4 H39 bmse000908 1 161 1 1 1 H42 H 1 1.325 4 H39 bmse000908 1 162 1 1 1 H42 H 1 1.154 4 H39 bmse000908 1 163 1 1 1 H43 H 1 2.345 4 H40 bmse000908 1 164 1 1 1 H43 H 1 2.212 4 H40 bmse000908 1 165 1 1 1 H43 H 1 2.056 4 H40 bmse000908 1 166 1 1 1 H43 H 1 1.861 4 H40 bmse000908 1 167 1 1 1 H43 H 1 1.582 4 H40 bmse000908 1 168 1 1 1 H43 H 1 1.491 4 H40 bmse000908 1 169 1 1 1 H43 H 1 1.325 4 H40 bmse000908 1 170 1 1 1 H43 H 1 1.154 4 H40 bmse000908 1 171 1 1 1 H40 H 1 2.345 4 H41 bmse000908 1 172 1 1 1 H40 H 1 2.212 4 H41 bmse000908 1 173 1 1 1 H40 H 1 2.056 4 H41 bmse000908 1 174 1 1 1 H40 H 1 1.861 4 H41 bmse000908 1 175 1 1 1 H40 H 1 1.582 4 H41 bmse000908 1 176 1 1 1 H40 H 1 1.491 4 H41 bmse000908 1 177 1 1 1 H40 H 1 1.325 4 H41 bmse000908 1 178 1 1 1 H40 H 1 1.154 4 H41 bmse000908 1 179 1 1 1 H41 H 1 2.345 4 H42 bmse000908 1 180 1 1 1 H41 H 1 2.212 4 H42 bmse000908 1 181 1 1 1 H41 H 1 2.056 4 H42 bmse000908 1 182 1 1 1 H41 H 1 1.861 4 H42 bmse000908 1 183 1 1 1 H41 H 1 1.582 4 H42 bmse000908 1 184 1 1 1 H41 H 1 1.491 4 H42 bmse000908 1 185 1 1 1 H41 H 1 1.325 4 H42 bmse000908 1 186 1 1 1 H41 H 1 1.154 4 H42 bmse000908 1 187 1 1 1 H56 H 1 2.345 4 H43 bmse000908 1 188 1 1 1 H56 H 1 2.212 4 H43 bmse000908 1 189 1 1 1 H56 H 1 2.056 4 H43 bmse000908 1 190 1 1 1 H56 H 1 1.861 4 H43 bmse000908 1 191 1 1 1 H56 H 1 1.582 4 H43 bmse000908 1 192 1 1 1 H56 H 1 1.491 4 H43 bmse000908 1 193 1 1 1 H56 H 1 1.325 4 H43 bmse000908 1 194 1 1 1 H56 H 1 1.154 4 H43 bmse000908 1 195 1 1 1 H57 H 1 2.345 4 H44 bmse000908 1 196 1 1 1 H57 H 1 2.212 4 H44 bmse000908 1 197 1 1 1 H57 H 1 2.056 4 H44 bmse000908 1 198 1 1 1 H57 H 1 1.861 4 H44 bmse000908 1 199 1 1 1 H57 H 1 1.582 4 H44 bmse000908 1 200 1 1 1 H57 H 1 1.491 4 H44 bmse000908 1 201 1 1 1 H57 H 1 1.325 4 H44 bmse000908 1 202 1 1 1 H57 H 1 1.154 4 H44 bmse000908 1 203 1 1 1 H50 H 1 2.345 4 H45 bmse000908 1 204 1 1 1 H50 H 1 2.212 4 H45 bmse000908 1 205 1 1 1 H50 H 1 2.056 4 H45 bmse000908 1 206 1 1 1 H50 H 1 1.861 4 H45 bmse000908 1 207 1 1 1 H50 H 1 1.582 4 H45 bmse000908 1 208 1 1 1 H50 H 1 1.491 4 H45 bmse000908 1 209 1 1 1 H50 H 1 1.325 4 H45 bmse000908 1 210 1 1 1 H50 H 1 1.154 4 H45 bmse000908 1 211 1 1 1 H51 H 1 2.345 4 H46 bmse000908 1 212 1 1 1 H51 H 1 2.212 4 H46 bmse000908 1 213 1 1 1 H51 H 1 2.056 4 H46 bmse000908 1 214 1 1 1 H51 H 1 1.861 4 H46 bmse000908 1 215 1 1 1 H51 H 1 1.582 4 H46 bmse000908 1 216 1 1 1 H51 H 1 1.491 4 H46 bmse000908 1 217 1 1 1 H51 H 1 1.325 4 H46 bmse000908 1 218 1 1 1 H51 H 1 1.154 4 H46 bmse000908 1 219 1 1 1 H35 H 1 0.699 1 H47 bmse000908 1 220 1 1 1 H37 H 1 0.699 1 H48 bmse000908 1 221 1 1 1 H36 H 1 0.699 ? H49 bmse000908 1 222 1 1 1 H58 H 1 2.345 4 H50 bmse000908 1 223 1 1 1 H58 H 1 2.212 4 H50 bmse000908 1 224 1 1 1 H58 H 1 2.056 4 H50 bmse000908 1 225 1 1 1 H58 H 1 1.861 4 H50 bmse000908 1 226 1 1 1 H58 H 1 1.582 4 H50 bmse000908 1 227 1 1 1 H58 H 1 1.491 4 H50 bmse000908 1 228 1 1 1 H58 H 1 1.325 4 H50 bmse000908 1 229 1 1 1 H58 H 1 1.154 4 H50 bmse000908 1 230 1 1 1 H54 H 1 2.345 4 H51 bmse000908 1 231 1 1 1 H54 H 1 2.212 4 H51 bmse000908 1 232 1 1 1 H54 H 1 2.056 4 H51 bmse000908 1 233 1 1 1 H54 H 1 1.861 4 H51 bmse000908 1 234 1 1 1 H54 H 1 1.582 4 H51 bmse000908 1 235 1 1 1 H54 H 1 1.491 4 H51 bmse000908 1 236 1 1 1 H54 H 1 1.325 4 H51 bmse000908 1 237 1 1 1 H54 H 1 1.154 4 H51 bmse000908 1 238 1 1 1 H32 H 1 0.924 1 H53 bmse000908 1 239 1 1 1 H34 H 1 0.924 1 H54 bmse000908 1 240 1 1 1 H33 H 1 0.924 1 H55 bmse000908 1 241 1 1 1 H46 H 1 2.345 4 H56 bmse000908 1 242 1 1 1 H46 H 1 2.212 4 H56 bmse000908 1 243 1 1 1 H46 H 1 2.056 4 H56 bmse000908 1 244 1 1 1 H46 H 1 1.861 4 H56 bmse000908 1 245 1 1 1 H46 H 1 1.582 4 H56 bmse000908 1 246 1 1 1 H46 H 1 1.491 4 H56 bmse000908 1 247 1 1 1 H46 H 1 1.325 4 H56 bmse000908 1 248 1 1 1 H46 H 1 1.154 4 H56 bmse000908 1 249 1 1 1 H47 H 1 2.345 4 H57 bmse000908 1 250 1 1 1 H47 H 1 2.212 4 H57 bmse000908 1 251 1 1 1 H47 H 1 2.056 4 H57 bmse000908 1 252 1 1 1 H47 H 1 1.861 4 H57 bmse000908 1 253 1 1 1 H47 H 1 1.582 4 H57 bmse000908 1 254 1 1 1 H47 H 1 1.491 4 H57 bmse000908 1 255 1 1 1 H47 H 1 1.325 4 H57 bmse000908 1 256 1 1 1 H47 H 1 1.154 4 H57 bmse000908 1 257 1 1 1 H60 H 1 3.814 4 H58 bmse000908 1 258 1 1 1 H60 H 1 3.348 4 H58 bmse000908 1 259 1 1 1 H38 H 1 2.345 4 H59 bmse000908 1 260 1 1 1 H38 H 1 2.212 4 H59 bmse000908 1 261 1 1 1 H38 H 1 2.056 4 H59 bmse000908 1 262 1 1 1 H38 H 1 1.861 4 H59 bmse000908 1 263 1 1 1 H38 H 1 1.582 4 H59 bmse000908 1 264 1 1 1 H38 H 1 1.491 4 H59 bmse000908 1 265 1 1 1 H38 H 1 1.325 4 H59 bmse000908 1 266 1 1 1 H38 H 1 1.154 4 H59 bmse000908 1 267 1 1 1 H39 H 1 2.345 4 H60 bmse000908 1 268 1 1 1 H39 H 1 2.212 4 H60 bmse000908 1 269 1 1 1 H39 H 1 2.056 4 H60 bmse000908 1 270 1 1 1 H39 H 1 1.861 4 H60 bmse000908 1 271 1 1 1 H39 H 1 1.582 4 H60 bmse000908 1 272 1 1 1 H39 H 1 1.491 4 H60 bmse000908 1 273 1 1 1 H39 H 1 1.325 4 H60 bmse000908 1 274 1 1 1 H39 H 1 1.154 4 H60 bmse000908 1 275 1 1 1 H30 H 1 0.967 1 H62 bmse000908 1 276 1 1 1 H31 H 1 0.967 1 H63 bmse000908 1 277 1 1 1 H29 H 1 0.967 1 H64 bmse000908 1 278 1 1 1 H44 H 1 2.345 4 H66 bmse000908 1 279 1 1 1 H44 H 1 2.212 4 H66 bmse000908 1 280 1 1 1 H44 H 1 2.056 4 H66 bmse000908 1 281 1 1 1 H44 H 1 1.861 4 H66 bmse000908 1 282 1 1 1 H44 H 1 1.582 4 H66 bmse000908 1 283 1 1 1 H44 H 1 1.491 4 H66 bmse000908 1 284 1 1 1 H44 H 1 1.325 4 H66 bmse000908 1 285 1 1 1 H44 H 1 1.154 4 H66 bmse000908 1 286 1 1 1 H45 H 1 2.345 4 H67 bmse000908 1 287 1 1 1 H45 H 1 2.212 4 H67 bmse000908 1 288 1 1 1 H45 H 1 2.056 4 H67 bmse000908 1 289 1 1 1 H45 H 1 1.861 4 H67 bmse000908 1 290 1 1 1 H45 H 1 1.582 4 H67 bmse000908 1 291 1 1 1 H45 H 1 1.491 4 H67 bmse000908 1 292 1 1 1 H45 H 1 1.325 4 H67 bmse000908 1 293 1 1 1 H45 H 1 1.154 4 H67 bmse000908 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000908 1 1 6 bmse000908 1 1 19 bmse000908 1 2 4 bmse000908 1 2 7 bmse000908 1 2 20 bmse000908 1 3 5 bmse000908 1 3 8 bmse000908 1 3 21 bmse000908 1 4 9 bmse000908 1 4 22 bmse000908 1 4 31 bmse000908 1 4 42 bmse000908 1 4 51 bmse000908 1 4 60 bmse000908 1 4 69 bmse000908 1 4 80 bmse000908 1 4 90 bmse000908 1 4 101 bmse000908 1 4 111 bmse000908 1 5 10 bmse000908 1 5 23 bmse000908 1 5 32 bmse000908 1 5 43 bmse000908 1 5 52 bmse000908 1 5 61 bmse000908 1 5 70 bmse000908 1 5 81 bmse000908 1 5 91 bmse000908 1 5 102 bmse000908 1 5 112 bmse000908 1 6 11 bmse000908 1 6 24 bmse000908 1 6 33 bmse000908 1 6 44 bmse000908 1 6 53 bmse000908 1 6 62 bmse000908 1 6 71 bmse000908 1 6 82 bmse000908 1 6 92 bmse000908 1 6 103 bmse000908 1 6 113 bmse000908 1 7 12 bmse000908 1 7 25 bmse000908 1 7 34 bmse000908 1 7 45 bmse000908 1 7 54 bmse000908 1 7 63 bmse000908 1 7 72 bmse000908 1 7 83 bmse000908 1 7 93 bmse000908 1 7 104 bmse000908 1 7 114 bmse000908 1 8 13 bmse000908 1 8 26 bmse000908 1 8 35 bmse000908 1 8 46 bmse000908 1 8 55 bmse000908 1 8 64 bmse000908 1 8 73 bmse000908 1 8 84 bmse000908 1 8 94 bmse000908 1 8 105 bmse000908 1 8 115 bmse000908 1 9 14 bmse000908 1 9 27 bmse000908 1 9 36 bmse000908 1 9 47 bmse000908 1 9 56 bmse000908 1 9 65 bmse000908 1 9 74 bmse000908 1 9 85 bmse000908 1 9 95 bmse000908 1 9 106 bmse000908 1 9 116 bmse000908 1 10 15 bmse000908 1 10 28 bmse000908 1 10 37 bmse000908 1 10 48 bmse000908 1 10 57 bmse000908 1 10 66 bmse000908 1 10 75 bmse000908 1 10 86 bmse000908 1 10 96 bmse000908 1 10 107 bmse000908 1 10 117 bmse000908 1 11 16 bmse000908 1 11 29 bmse000908 1 11 38 bmse000908 1 11 49 bmse000908 1 11 58 bmse000908 1 11 67 bmse000908 1 11 76 bmse000908 1 11 87 bmse000908 1 11 97 bmse000908 1 11 108 bmse000908 1 11 118 bmse000908 1 12 17 bmse000908 1 12 30 bmse000908 1 12 39 bmse000908 1 12 50 bmse000908 1 12 59 bmse000908 1 12 68 bmse000908 1 12 77 bmse000908 1 12 88 bmse000908 1 12 98 bmse000908 1 12 109 bmse000908 1 12 119 bmse000908 1 13 121 bmse000908 1 13 129 bmse000908 1 13 137 bmse000908 1 13 145 bmse000908 1 13 155 bmse000908 1 13 163 bmse000908 1 13 171 bmse000908 1 13 179 bmse000908 1 13 187 bmse000908 1 13 195 bmse000908 1 13 203 bmse000908 1 13 211 bmse000908 1 13 222 bmse000908 1 13 230 bmse000908 1 13 241 bmse000908 1 13 249 bmse000908 1 13 259 bmse000908 1 13 267 bmse000908 1 13 278 bmse000908 1 13 286 bmse000908 1 14 122 bmse000908 1 14 130 bmse000908 1 14 138 bmse000908 1 14 146 bmse000908 1 14 156 bmse000908 1 14 164 bmse000908 1 14 172 bmse000908 1 14 180 bmse000908 1 14 188 bmse000908 1 14 196 bmse000908 1 14 204 bmse000908 1 14 212 bmse000908 1 14 223 bmse000908 1 14 231 bmse000908 1 14 242 bmse000908 1 14 250 bmse000908 1 14 260 bmse000908 1 14 268 bmse000908 1 14 279 bmse000908 1 14 287 bmse000908 1 15 123 bmse000908 1 15 131 bmse000908 1 15 139 bmse000908 1 15 147 bmse000908 1 15 157 bmse000908 1 15 165 bmse000908 1 15 173 bmse000908 1 15 181 bmse000908 1 15 189 bmse000908 1 15 197 bmse000908 1 15 205 bmse000908 1 15 213 bmse000908 1 15 224 bmse000908 1 15 232 bmse000908 1 15 243 bmse000908 1 15 251 bmse000908 1 15 261 bmse000908 1 15 269 bmse000908 1 15 280 bmse000908 1 15 288 bmse000908 1 16 124 bmse000908 1 16 132 bmse000908 1 16 140 bmse000908 1 16 148 bmse000908 1 16 158 bmse000908 1 16 166 bmse000908 1 16 174 bmse000908 1 16 182 bmse000908 1 16 190 bmse000908 1 16 198 bmse000908 1 16 206 bmse000908 1 16 214 bmse000908 1 16 225 bmse000908 1 16 233 bmse000908 1 16 244 bmse000908 1 16 252 bmse000908 1 16 262 bmse000908 1 16 270 bmse000908 1 16 281 bmse000908 1 16 289 bmse000908 1 17 125 bmse000908 1 17 133 bmse000908 1 17 141 bmse000908 1 17 149 bmse000908 1 17 159 bmse000908 1 17 167 bmse000908 1 17 175 bmse000908 1 17 183 bmse000908 1 17 191 bmse000908 1 17 199 bmse000908 1 17 207 bmse000908 1 17 215 bmse000908 1 17 226 bmse000908 1 17 234 bmse000908 1 17 245 bmse000908 1 17 253 bmse000908 1 17 263 bmse000908 1 17 271 bmse000908 1 17 282 bmse000908 1 17 290 bmse000908 1 18 126 bmse000908 1 18 134 bmse000908 1 18 142 bmse000908 1 18 150 bmse000908 1 18 160 bmse000908 1 18 168 bmse000908 1 18 176 bmse000908 1 18 184 bmse000908 1 18 192 bmse000908 1 18 200 bmse000908 1 18 208 bmse000908 1 18 216 bmse000908 1 18 227 bmse000908 1 18 235 bmse000908 1 18 246 bmse000908 1 18 254 bmse000908 1 18 264 bmse000908 1 18 272 bmse000908 1 18 283 bmse000908 1 18 291 bmse000908 1 19 127 bmse000908 1 19 135 bmse000908 1 19 143 bmse000908 1 19 151 bmse000908 1 19 161 bmse000908 1 19 169 bmse000908 1 19 177 bmse000908 1 19 185 bmse000908 1 19 193 bmse000908 1 19 201 bmse000908 1 19 209 bmse000908 1 19 217 bmse000908 1 19 228 bmse000908 1 19 236 bmse000908 1 19 247 bmse000908 1 19 255 bmse000908 1 19 265 bmse000908 1 19 273 bmse000908 1 19 284 bmse000908 1 19 292 bmse000908 1 20 128 bmse000908 1 20 136 bmse000908 1 20 144 bmse000908 1 20 152 bmse000908 1 20 162 bmse000908 1 20 170 bmse000908 1 20 178 bmse000908 1 20 186 bmse000908 1 20 194 bmse000908 1 20 202 bmse000908 1 20 210 bmse000908 1 20 218 bmse000908 1 20 229 bmse000908 1 20 237 bmse000908 1 20 248 bmse000908 1 20 256 bmse000908 1 20 266 bmse000908 1 20 274 bmse000908 1 20 285 bmse000908 1 20 293 bmse000908 1 21 153 bmse000908 1 21 257 bmse000908 1 22 154 bmse000908 1 22 258 bmse000908 1 23 221 bmse000908 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 bmse000908 _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' 8012.82051282051 bmse000908 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 bmse000908 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 1 2 bmse000908 1 3 bmse000908 1 4 bmse000908 1 5 bmse000908 1 6 bmse000908 1 7 bmse000908 1 8 bmse000908 1 9 bmse000908 1 10 bmse000908 1 11 bmse000908 1 12 bmse000908 1 13 bmse000908 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000908 1 2 0.5 ? integration bmse000908 1 3 2.3 ? integration bmse000908 1 4 1 0.5 integration bmse000908 1 5 1.5 ? integration bmse000908 1 6 8.5 ? integration bmse000908 1 7 3.7 ? integration bmse000908 1 8 4.8 ? integration bmse000908 1 9 6.4 ? integration bmse000908 1 10 3.5 ? integration bmse000908 1 11 4.1 ? integration bmse000908 1 12 3.8 ? integration bmse000908 1 13 3.5 ? integration bmse000908 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 3.814 d bmse000908 1 2 1 3.348 m bmse000908 1 3 1 2.345 m bmse000908 1 4 1 2.212 m bmse000908 1 5 1 2.056 m bmse000908 1 6 1 1.861 m bmse000908 1 7 1 1.582 m bmse000908 1 8 1 1.491 m bmse000908 1 9 1 1.325 m bmse000908 1 10 1 1.154 m bmse000908 1 11 1 0.967 d bmse000908 1 12 1 0.924 s bmse000908 1 13 1 0.699 s bmse000908 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.814 1 1 1 1 H64 bmse000908 1 1 1 3.814 1 1 1 1 H60 bmse000908 1 2 1 3.348 1 1 1 1 H64 bmse000908 1 2 1 3.348 1 1 1 1 H60 bmse000908 1 3 1 2.345 1 1 1 1 H52 bmse000908 1 3 1 2.345 1 1 1 1 H53 bmse000908 1 3 1 2.345 1 1 1 1 H48 bmse000908 1 3 1 2.345 1 1 1 1 H49 bmse000908 1 3 1 2.345 1 1 1 1 H42 bmse000908 1 3 1 2.345 1 1 1 1 H43 bmse000908 1 3 1 2.345 1 1 1 1 H40 bmse000908 1 3 1 2.345 1 1 1 1 H41 bmse000908 1 3 1 2.345 1 1 1 1 H56 bmse000908 1 3 1 2.345 1 1 1 1 H57 bmse000908 1 3 1 2.345 1 1 1 1 H50 bmse000908 1 3 1 2.345 1 1 1 1 H51 bmse000908 1 3 1 2.345 1 1 1 1 H54 bmse000908 1 3 1 2.345 1 1 1 1 H55 bmse000908 1 3 1 2.345 1 1 1 1 H46 bmse000908 1 3 1 2.345 1 1 1 1 H47 bmse000908 1 3 1 2.345 1 1 1 1 H38 bmse000908 1 3 1 2.345 1 1 1 1 H39 bmse000908 1 3 1 2.345 1 1 1 1 H44 bmse000908 1 3 1 2.345 1 1 1 1 H45 bmse000908 1 4 1 2.212 1 1 1 1 H52 bmse000908 1 4 1 2.212 1 1 1 1 H53 bmse000908 1 4 1 2.212 1 1 1 1 H48 bmse000908 1 4 1 2.212 1 1 1 1 H49 bmse000908 1 4 1 2.212 1 1 1 1 H42 bmse000908 1 4 1 2.212 1 1 1 1 H43 bmse000908 1 4 1 2.212 1 1 1 1 H40 bmse000908 1 4 1 2.212 1 1 1 1 H41 bmse000908 1 4 1 2.212 1 1 1 1 H56 bmse000908 1 4 1 2.212 1 1 1 1 H57 bmse000908 1 4 1 2.212 1 1 1 1 H50 bmse000908 1 4 1 2.212 1 1 1 1 H51 bmse000908 1 4 1 2.212 1 1 1 1 H54 bmse000908 1 4 1 2.212 1 1 1 1 H55 bmse000908 1 4 1 2.212 1 1 1 1 H46 bmse000908 1 4 1 2.212 1 1 1 1 H47 bmse000908 1 4 1 2.212 1 1 1 1 H38 bmse000908 1 4 1 2.212 1 1 1 1 H39 bmse000908 1 4 1 2.212 1 1 1 1 H44 bmse000908 1 4 1 2.212 1 1 1 1 H45 bmse000908 1 5 1 2.056 1 1 1 1 H52 bmse000908 1 5 1 2.056 1 1 1 1 H53 bmse000908 1 5 1 2.056 1 1 1 1 H48 bmse000908 1 5 1 2.056 1 1 1 1 H49 bmse000908 1 5 1 2.056 1 1 1 1 H42 bmse000908 1 5 1 2.056 1 1 1 1 H43 bmse000908 1 5 1 2.056 1 1 1 1 H40 bmse000908 1 5 1 2.056 1 1 1 1 H41 bmse000908 1 5 1 2.056 1 1 1 1 H56 bmse000908 1 5 1 2.056 1 1 1 1 H57 bmse000908 1 5 1 2.056 1 1 1 1 H50 bmse000908 1 5 1 2.056 1 1 1 1 H51 bmse000908 1 5 1 2.056 1 1 1 1 H54 bmse000908 1 5 1 2.056 1 1 1 1 H55 bmse000908 1 5 1 2.056 1 1 1 1 H46 bmse000908 1 5 1 2.056 1 1 1 1 H47 bmse000908 1 5 1 2.056 1 1 1 1 H38 bmse000908 1 5 1 2.056 1 1 1 1 H39 bmse000908 1 5 1 2.056 1 1 1 1 H44 bmse000908 1 5 1 2.056 1 1 1 1 H45 bmse000908 1 6 1 1.861 1 1 1 1 H52 bmse000908 1 6 1 1.861 1 1 1 1 H53 bmse000908 1 6 1 1.861 1 1 1 1 H48 bmse000908 1 6 1 1.861 1 1 1 1 H49 bmse000908 1 6 1 1.861 1 1 1 1 H42 bmse000908 1 6 1 1.861 1 1 1 1 H43 bmse000908 1 6 1 1.861 1 1 1 1 H40 bmse000908 1 6 1 1.861 1 1 1 1 H41 bmse000908 1 6 1 1.861 1 1 1 1 H56 bmse000908 1 6 1 1.861 1 1 1 1 H57 bmse000908 1 6 1 1.861 1 1 1 1 H50 bmse000908 1 6 1 1.861 1 1 1 1 H51 bmse000908 1 6 1 1.861 1 1 1 1 H54 bmse000908 1 6 1 1.861 1 1 1 1 H55 bmse000908 1 6 1 1.861 1 1 1 1 H46 bmse000908 1 6 1 1.861 1 1 1 1 H47 bmse000908 1 6 1 1.861 1 1 1 1 H38 bmse000908 1 6 1 1.861 1 1 1 1 H39 bmse000908 1 6 1 1.861 1 1 1 1 H44 bmse000908 1 6 1 1.861 1 1 1 1 H45 bmse000908 1 7 1 1.582 1 1 1 1 H52 bmse000908 1 7 1 1.582 1 1 1 1 H53 bmse000908 1 7 1 1.582 1 1 1 1 H48 bmse000908 1 7 1 1.582 1 1 1 1 H49 bmse000908 1 7 1 1.582 1 1 1 1 H42 bmse000908 1 7 1 1.582 1 1 1 1 H43 bmse000908 1 7 1 1.582 1 1 1 1 H40 bmse000908 1 7 1 1.582 1 1 1 1 H41 bmse000908 1 7 1 1.582 1 1 1 1 H56 bmse000908 1 7 1 1.582 1 1 1 1 H57 bmse000908 1 7 1 1.582 1 1 1 1 H50 bmse000908 1 7 1 1.582 1 1 1 1 H51 bmse000908 1 7 1 1.582 1 1 1 1 H54 bmse000908 1 7 1 1.582 1 1 1 1 H55 bmse000908 1 7 1 1.582 1 1 1 1 H46 bmse000908 1 7 1 1.582 1 1 1 1 H47 bmse000908 1 7 1 1.582 1 1 1 1 H38 bmse000908 1 7 1 1.582 1 1 1 1 H39 bmse000908 1 7 1 1.582 1 1 1 1 H44 bmse000908 1 7 1 1.582 1 1 1 1 H45 bmse000908 1 8 1 1.491 1 1 1 1 H52 bmse000908 1 8 1 1.491 1 1 1 1 H53 bmse000908 1 8 1 1.491 1 1 1 1 H48 bmse000908 1 8 1 1.491 1 1 1 1 H49 bmse000908 1 8 1 1.491 1 1 1 1 H42 bmse000908 1 8 1 1.491 1 1 1 1 H43 bmse000908 1 8 1 1.491 1 1 1 1 H40 bmse000908 1 8 1 1.491 1 1 1 1 H41 bmse000908 1 8 1 1.491 1 1 1 1 H56 bmse000908 1 8 1 1.491 1 1 1 1 H57 bmse000908 1 8 1 1.491 1 1 1 1 H50 bmse000908 1 8 1 1.491 1 1 1 1 H51 bmse000908 1 8 1 1.491 1 1 1 1 H54 bmse000908 1 8 1 1.491 1 1 1 1 H55 bmse000908 1 8 1 1.491 1 1 1 1 H46 bmse000908 1 8 1 1.491 1 1 1 1 H47 bmse000908 1 8 1 1.491 1 1 1 1 H38 bmse000908 1 8 1 1.491 1 1 1 1 H39 bmse000908 1 8 1 1.491 1 1 1 1 H44 bmse000908 1 8 1 1.491 1 1 1 1 H45 bmse000908 1 9 1 1.325 1 1 1 1 H52 bmse000908 1 9 1 1.325 1 1 1 1 H53 bmse000908 1 9 1 1.325 1 1 1 1 H48 bmse000908 1 9 1 1.325 1 1 1 1 H49 bmse000908 1 9 1 1.325 1 1 1 1 H42 bmse000908 1 9 1 1.325 1 1 1 1 H43 bmse000908 1 9 1 1.325 1 1 1 1 H40 bmse000908 1 9 1 1.325 1 1 1 1 H41 bmse000908 1 9 1 1.325 1 1 1 1 H56 bmse000908 1 9 1 1.325 1 1 1 1 H57 bmse000908 1 9 1 1.325 1 1 1 1 H50 bmse000908 1 9 1 1.325 1 1 1 1 H51 bmse000908 1 9 1 1.325 1 1 1 1 H54 bmse000908 1 9 1 1.325 1 1 1 1 H55 bmse000908 1 9 1 1.325 1 1 1 1 H46 bmse000908 1 9 1 1.325 1 1 1 1 H47 bmse000908 1 9 1 1.325 1 1 1 1 H38 bmse000908 1 9 1 1.325 1 1 1 1 H39 bmse000908 1 9 1 1.325 1 1 1 1 H44 bmse000908 1 9 1 1.325 1 1 1 1 H45 bmse000908 1 10 1 1.154 1 1 1 1 H52 bmse000908 1 10 1 1.154 1 1 1 1 H53 bmse000908 1 10 1 1.154 1 1 1 1 H48 bmse000908 1 10 1 1.154 1 1 1 1 H49 bmse000908 1 10 1 1.154 1 1 1 1 H42 bmse000908 1 10 1 1.154 1 1 1 1 H43 bmse000908 1 10 1 1.154 1 1 1 1 H40 bmse000908 1 10 1 1.154 1 1 1 1 H41 bmse000908 1 10 1 1.154 1 1 1 1 H56 bmse000908 1 10 1 1.154 1 1 1 1 H57 bmse000908 1 10 1 1.154 1 1 1 1 H50 bmse000908 1 10 1 1.154 1 1 1 1 H51 bmse000908 1 10 1 1.154 1 1 1 1 H54 bmse000908 1 10 1 1.154 1 1 1 1 H55 bmse000908 1 10 1 1.154 1 1 1 1 H46 bmse000908 1 10 1 1.154 1 1 1 1 H47 bmse000908 1 10 1 1.154 1 1 1 1 H38 bmse000908 1 10 1 1.154 1 1 1 1 H39 bmse000908 1 10 1 1.154 1 1 1 1 H44 bmse000908 1 10 1 1.154 1 1 1 1 H45 bmse000908 1 11 1 0.967 1 1 1 1 H30 bmse000908 1 11 1 0.967 1 1 1 1 H31 bmse000908 1 11 1 0.967 1 1 1 1 H29 bmse000908 1 12 1 0.924 1 1 1 1 H32 bmse000908 1 12 1 0.924 1 1 1 1 H34 bmse000908 1 12 1 0.924 1 1 1 1 H33 bmse000908 1 13 1 0.699 1 1 1 1 H35 bmse000908 1 13 1 0.699 1 1 1 1 H37 bmse000908 1 13 1 0.699 1 1 1 1 H36 bmse000908 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000908 1 2 bmse000908 1 3 bmse000908 1 4 bmse000908 1 5 bmse000908 1 6 bmse000908 1 7 bmse000908 1 8 bmse000908 1 9 bmse000908 1 10 bmse000908 1 11 bmse000908 1 12 bmse000908 1 13 bmse000908 1 14 bmse000908 1 15 bmse000908 1 16 bmse000908 1 17 bmse000908 1 18 bmse000908 1 19 bmse000908 1 20 bmse000908 1 21 bmse000908 1 22 bmse000908 1 23 bmse000908 1 24 bmse000908 1 25 bmse000908 1 26 bmse000908 1 27 bmse000908 1 28 bmse000908 1 29 bmse000908 1 30 bmse000908 1 31 bmse000908 1 32 bmse000908 1 33 bmse000908 1 34 bmse000908 1 35 bmse000908 1 36 bmse000908 1 37 bmse000908 1 38 bmse000908 1 39 bmse000908 1 40 bmse000908 1 41 bmse000908 1 42 bmse000908 1 43 bmse000908 1 44 bmse000908 1 45 bmse000908 1 46 bmse000908 1 47 bmse000908 1 48 bmse000908 1 49 bmse000908 1 50 bmse000908 1 51 bmse000908 1 52 bmse000908 1 53 bmse000908 1 54 bmse000908 1 55 bmse000908 1 56 bmse000908 1 57 bmse000908 1 58 bmse000908 1 59 bmse000908 1 60 bmse000908 1 61 bmse000908 1 62 bmse000908 1 63 bmse000908 1 64 bmse000908 1 65 bmse000908 1 66 bmse000908 1 67 bmse000908 1 68 bmse000908 1 69 bmse000908 1 70 bmse000908 1 71 bmse000908 1 72 bmse000908 1 73 bmse000908 1 74 bmse000908 1 75 bmse000908 1 76 bmse000908 1 77 bmse000908 1 78 bmse000908 1 79 bmse000908 1 80 bmse000908 1 81 bmse000908 1 82 bmse000908 1 83 bmse000908 1 84 bmse000908 1 85 bmse000908 1 86 bmse000908 1 87 bmse000908 1 88 bmse000908 1 89 bmse000908 1 90 bmse000908 1 91 bmse000908 1 92 bmse000908 1 93 bmse000908 1 94 bmse000908 1 95 bmse000908 1 96 bmse000908 1 97 bmse000908 1 98 bmse000908 1 99 bmse000908 1 100 bmse000908 1 101 bmse000908 1 102 bmse000908 1 103 bmse000908 1 104 bmse000908 1 105 bmse000908 1 106 bmse000908 1 107 bmse000908 1 108 bmse000908 1 109 bmse000908 1 110 bmse000908 1 111 bmse000908 1 112 bmse000908 1 113 bmse000908 1 114 bmse000908 1 115 bmse000908 1 116 bmse000908 1 117 bmse000908 1 118 bmse000908 1 119 bmse000908 1 120 bmse000908 1 121 bmse000908 1 122 bmse000908 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 1.13 Height bmse000908 1 2 1.14 Height bmse000908 1 3 0.22 Height bmse000908 1 4 0.26 Height bmse000908 1 5 0.50 Height bmse000908 1 6 0.26 Height bmse000908 1 7 0.17 Height bmse000908 1 8 0.26 Height bmse000908 1 9 0.12 Height bmse000908 1 10 0.39 Height bmse000908 1 11 0.77 Height bmse000908 1 12 0.98 Height bmse000908 1 13 0.59 Height bmse000908 1 14 0.53 Height bmse000908 1 15 1.60 Height bmse000908 1 16 0.74 Height bmse000908 1 17 0.85 Height bmse000908 1 18 0.57 Height bmse000908 1 19 0.72 Height bmse000908 1 20 0.64 Height bmse000908 1 21 0.78 Height bmse000908 1 22 0.75 Height bmse000908 1 23 0.97 Height bmse000908 1 24 0.47 Height bmse000908 1 25 0.49 Height bmse000908 1 26 0.46 Height bmse000908 1 27 0.54 Height bmse000908 1 28 0.92 Height bmse000908 1 29 1.84 Height bmse000908 1 30 2.69 Height bmse000908 1 31 1.83 Height bmse000908 1 32 0.90 Height bmse000908 1 33 0.43 Height bmse000908 1 34 0.73 Height bmse000908 1 35 0.47 Height bmse000908 1 36 0.48 Height bmse000908 1 37 0.82 Height bmse000908 1 38 0.48 Height bmse000908 1 39 0.91 Height bmse000908 1 40 0.56 Height bmse000908 1 41 0.57 Height bmse000908 1 42 0.54 Height bmse000908 1 43 0.73 Height bmse000908 1 44 0.74 Height bmse000908 1 45 0.99 Height bmse000908 1 46 0.71 Height bmse000908 1 47 0.66 Height bmse000908 1 48 0.66 Height bmse000908 1 49 0.43 Height bmse000908 1 50 0.84 Height bmse000908 1 51 0.69 Height bmse000908 1 52 0.52 Height bmse000908 1 53 0.47 Height bmse000908 1 54 0.36 Height bmse000908 1 55 0.43 Height bmse000908 1 56 0.32 Height bmse000908 1 57 0.36 Height bmse000908 1 58 0.47 Height bmse000908 1 59 0.94 Height bmse000908 1 60 0.86 Height bmse000908 1 61 0.59 Height bmse000908 1 62 0.60 Height bmse000908 1 63 1.19 Height bmse000908 1 64 0.54 Height bmse000908 1 65 0.72 Height bmse000908 1 66 0.48 Height bmse000908 1 67 0.37 Height bmse000908 1 68 0.31 Height bmse000908 1 69 0.49 Height bmse000908 1 70 0.55 Height bmse000908 1 71 0.23 Height bmse000908 1 72 0.24 Height bmse000908 1 73 0.23 Height bmse000908 1 74 0.52 Height bmse000908 1 75 0.71 Height bmse000908 1 76 1.06 Height bmse000908 1 77 0.80 Height bmse000908 1 78 0.81 Height bmse000908 1 79 1.23 Height bmse000908 1 80 1.01 Height bmse000908 1 81 1.37 Height bmse000908 1 82 1.09 Height bmse000908 1 83 0.77 Height bmse000908 1 84 0.63 Height bmse000908 1 85 1.76 Height bmse000908 1 86 1.11 Height bmse000908 1 87 1.94 Height bmse000908 1 88 2.31 Height bmse000908 1 89 0.84 Height bmse000908 1 90 0.75 Height bmse000908 1 91 0.34 Height bmse000908 1 92 0.32 Height bmse000908 1 93 0.51 Height bmse000908 1 94 0.85 Height bmse000908 1 95 1.12 Height bmse000908 1 96 1.09 Height bmse000908 1 97 1.61 Height bmse000908 1 98 1.94 Height bmse000908 1 99 1.32 Height bmse000908 1 100 1.33 Height bmse000908 1 101 1.42 Height bmse000908 1 102 1.19 Height bmse000908 1 103 0.49 Height bmse000908 1 104 0.55 Height bmse000908 1 105 0.31 Height bmse000908 1 106 0.52 Height bmse000908 1 107 0.50 Height bmse000908 1 108 0.66 Height bmse000908 1 109 1.00 Height bmse000908 1 110 1.35 Height bmse000908 1 111 0.33 Height bmse000908 1 112 0.99 Height bmse000908 1 113 0.40 Height bmse000908 1 114 0.28 Height bmse000908 1 115 0.68 Height bmse000908 1 116 0.68 Height bmse000908 1 117 0.62 Height bmse000908 1 118 0.60 Height bmse000908 1 119 6.78 Height bmse000908 1 120 7.11 Height bmse000908 1 121 15.00 Height bmse000908 1 122 12.78 Height bmse000908 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 5.0875 bmse000908 1 2 1 5.0818 bmse000908 1 3 1 4.6408 bmse000908 1 4 1 4.6274 bmse000908 1 5 1 4.6186 bmse000908 1 6 1 4.6098 bmse000908 1 7 1 4.6053 bmse000908 1 8 1 4.5964 bmse000908 1 9 1 4.5876 bmse000908 1 10 1 3.6678 bmse000908 1 11 1 3.6462 bmse000908 1 12 1 3.6412 bmse000908 1 13 1 3.6362 bmse000908 1 14 1 3.6270 bmse000908 1 15 1 3.6158 bmse000908 1 16 1 3.6048 bmse000908 1 17 1 3.5956 bmse000908 1 18 1 3.5916 bmse000908 1 19 1 3.5851 bmse000908 1 20 1 3.5159 bmse000908 1 21 1 3.5022 bmse000908 1 22 1 3.4969 bmse000908 1 23 1 3.4836 bmse000908 1 24 1 3.4709 bmse000908 1 25 1 3.4655 bmse000908 1 26 1 3.4519 bmse000908 1 27 1 3.3633 bmse000908 1 28 1 3.3360 bmse000908 1 29 1 3.3316 bmse000908 1 30 1 3.3272 bmse000908 1 31 1 3.3228 bmse000908 1 32 1 3.3184 bmse000908 1 33 1 3.2917 bmse000908 1 34 1 3.2856 bmse000908 1 35 1 3.2789 bmse000908 1 36 1 3.2674 bmse000908 1 37 1 3.2612 bmse000908 1 38 1 3.2540 bmse000908 1 39 1 3.2487 bmse000908 1 40 1 3.2417 bmse000908 1 41 1 3.2375 bmse000908 1 42 1 3.2305 bmse000908 1 43 1 3.2195 bmse000908 1 44 1 3.2128 bmse000908 1 45 1 3.2083 bmse000908 1 46 1 3.2015 bmse000908 1 47 1 3.1932 bmse000908 1 48 1 3.1847 bmse000908 1 49 1 3.1774 bmse000908 1 50 1 3.1700 bmse000908 1 51 1 3.1598 bmse000908 1 52 1 3.1509 bmse000908 1 53 1 3.1437 bmse000908 1 54 1 3.1389 bmse000908 1 55 1 3.1316 bmse000908 1 56 1 3.1250 bmse000908 1 57 1 3.1125 bmse000908 1 58 1 3.1002 bmse000908 1 59 1 3.0936 bmse000908 1 60 1 3.0899 bmse000908 1 61 1 3.0835 bmse000908 1 62 1 3.0761 bmse000908 1 63 1 3.0629 bmse000908 1 64 1 3.0482 bmse000908 1 65 1 3.0423 bmse000908 1 66 1 3.0378 bmse000908 1 67 1 3.0321 bmse000908 1 68 1 3.0282 bmse000908 1 69 1 3.0233 bmse000908 1 70 1 3.0182 bmse000908 1 71 1 3.0128 bmse000908 1 72 1 3.0043 bmse000908 1 73 1 2.9984 bmse000908 1 74 1 2.8874 bmse000908 1 75 1 2.8829 bmse000908 1 76 1 2.8745 bmse000908 1 77 1 2.8688 bmse000908 1 78 1 2.8651 bmse000908 1 79 1 2.8606 bmse000908 1 80 1 2.8561 bmse000908 1 81 1 2.8517 bmse000908 1 82 1 2.8376 bmse000908 1 83 1 2.8273 bmse000908 1 84 1 2.8134 bmse000908 1 85 1 2.7866 bmse000908 1 86 1 2.7808 bmse000908 1 87 1 2.7651 bmse000908 1 88 1 2.7586 bmse000908 1 89 1 2.7425 bmse000908 1 90 1 2.7360 bmse000908 1 91 1 2.7280 bmse000908 1 92 1 2.7206 bmse000908 1 93 1 2.6391 bmse000908 1 94 1 2.6292 bmse000908 1 95 1 2.6199 bmse000908 1 96 1 2.6152 bmse000908 1 97 1 2.6021 bmse000908 1 98 1 2.5960 bmse000908 1 99 1 2.5861 bmse000908 1 100 1 2.5773 bmse000908 1 101 1 2.5688 bmse000908 1 102 1 2.5594 bmse000908 1 103 1 2.5511 bmse000908 1 104 1 2.5407 bmse000908 1 105 1 2.5340 bmse000908 1 106 1 2.5052 bmse000908 1 107 1 2.4976 bmse000908 1 108 1 2.4799 bmse000908 1 109 1 2.4736 bmse000908 1 110 1 2.4551 bmse000908 1 111 1 2.4462 bmse000908 1 112 1 2.4358 bmse000908 1 113 1 2.4146 bmse000908 1 114 1 2.4016 bmse000908 1 115 1 2.3903 bmse000908 1 116 1 2.3778 bmse000908 1 117 1 2.3663 bmse000908 1 118 1 2.3537 bmse000908 1 119 1 2.2447 bmse000908 1 120 1 2.2316 bmse000908 1 121 1 2.1949 bmse000908 1 122 1 1.9694 bmse000908 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 bmse000908 _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 bmse000908 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 bmse000908 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 2 2 bmse000908 2 3 bmse000908 2 4 bmse000908 2 5 bmse000908 2 6 bmse000908 2 7 bmse000908 2 8 bmse000908 2 9 bmse000908 2 10 bmse000908 2 11 bmse000908 2 12 bmse000908 2 13 bmse000908 2 14 bmse000908 2 15 bmse000908 2 16 bmse000908 2 17 bmse000908 2 18 bmse000908 2 19 bmse000908 2 20 bmse000908 2 21 bmse000908 2 22 bmse000908 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 1 175.129 bmse000908 2 2 1 72.008 bmse000908 2 3 1 67.993 bmse000908 2 4 1 56.880 bmse000908 2 5 1 51.209 bmse000908 2 6 1 43.201 bmse000908 2 7 1 42.807 bmse000908 2 8 1 40.684 bmse000908 2 9 1 40.448 bmse000908 2 10 1 36.395 bmse000908 2 11 1 36.245 bmse000908 2 12 1 35.868 bmse000908 2 13 1 33.615 bmse000908 2 14 1 31.826 bmse000908 2 15 1 31.583 bmse000908 2 16 1 31.176 bmse000908 2 17 1 28.899 bmse000908 2 18 1 24.262 bmse000908 2 19 1 23.356 bmse000908 2 20 1 21.406 bmse000908 2 21 1 18.711 bmse000908 2 22 1 12.183 bmse000908 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 175.129 1 1 1 1 C21 bmse000908 2 2 1 72.008 1 1 1 1 C20 bmse000908 2 2 1 72.008 1 1 1 1 C16 bmse000908 2 3 1 67.993 1 1 1 1 C20 bmse000908 2 3 1 67.993 1 1 1 1 C16 bmse000908 2 4 1 56.880 1 1 1 1 C17 bmse000908 2 5 1 51.209 1 1 1 1 C18 bmse000908 2 6 1 43.201 1 1 1 1 C24 bmse000908 2 7 1 42.807 1 1 1 1 C15 bmse000908 2 7 1 42.807 1 1 1 1 C22 bmse000908 2 7 1 42.807 1 1 1 1 C19 bmse000908 2 8 1 40.684 1 1 1 1 C11 bmse000908 2 8 1 40.684 1 1 1 1 C9 bmse000908 2 8 1 40.684 1 1 1 1 C6 bmse000908 2 8 1 40.684 1 1 1 1 C5 bmse000908 2 8 1 40.684 1 1 1 1 C13 bmse000908 2 8 1 40.684 1 1 1 1 C10 bmse000908 2 8 1 40.684 1 1 1 1 C12 bmse000908 2 8 1 40.684 1 1 1 1 C8 bmse000908 2 8 1 40.684 1 1 1 1 C4 bmse000908 2 8 1 40.684 1 1 1 1 C7 bmse000908 2 9 1 40.448 1 1 1 1 C15 bmse000908 2 9 1 40.448 1 1 1 1 C22 bmse000908 2 9 1 40.448 1 1 1 1 C19 bmse000908 2 10 1 36.395 1 1 1 1 C11 bmse000908 2 10 1 36.395 1 1 1 1 C9 bmse000908 2 10 1 36.395 1 1 1 1 C6 bmse000908 2 10 1 36.395 1 1 1 1 C5 bmse000908 2 10 1 36.395 1 1 1 1 C13 bmse000908 2 10 1 36.395 1 1 1 1 C10 bmse000908 2 10 1 36.395 1 1 1 1 C12 bmse000908 2 10 1 36.395 1 1 1 1 C8 bmse000908 2 10 1 36.395 1 1 1 1 C4 bmse000908 2 10 1 36.395 1 1 1 1 C7 bmse000908 2 11 1 36.245 1 1 1 1 C14 bmse000908 2 12 1 35.868 1 1 1 1 C11 bmse000908 2 12 1 35.868 1 1 1 1 C9 bmse000908 2 12 1 35.868 1 1 1 1 C6 bmse000908 2 12 1 35.868 1 1 1 1 C5 bmse000908 2 12 1 35.868 1 1 1 1 C13 bmse000908 2 12 1 35.868 1 1 1 1 C10 bmse000908 2 12 1 35.868 1 1 1 1 C12 bmse000908 2 12 1 35.868 1 1 1 1 C8 bmse000908 2 12 1 35.868 1 1 1 1 C4 bmse000908 2 12 1 35.868 1 1 1 1 C7 bmse000908 2 13 1 33.615 1 1 1 1 C15 bmse000908 2 13 1 33.615 1 1 1 1 C22 bmse000908 2 13 1 33.615 1 1 1 1 C19 bmse000908 2 14 1 31.826 1 1 1 1 C11 bmse000908 2 14 1 31.826 1 1 1 1 C9 bmse000908 2 14 1 31.826 1 1 1 1 C6 bmse000908 2 14 1 31.826 1 1 1 1 C5 bmse000908 2 14 1 31.826 1 1 1 1 C13 bmse000908 2 14 1 31.826 1 1 1 1 C10 bmse000908 2 14 1 31.826 1 1 1 1 C12 bmse000908 2 14 1 31.826 1 1 1 1 C8 bmse000908 2 14 1 31.826 1 1 1 1 C4 bmse000908 2 14 1 31.826 1 1 1 1 C7 bmse000908 2 15 1 31.583 1 1 1 1 C11 bmse000908 2 15 1 31.583 1 1 1 1 C9 bmse000908 2 15 1 31.583 1 1 1 1 C6 bmse000908 2 15 1 31.583 1 1 1 1 C5 bmse000908 2 15 1 31.583 1 1 1 1 C13 bmse000908 2 15 1 31.583 1 1 1 1 C10 bmse000908 2 15 1 31.583 1 1 1 1 C12 bmse000908 2 15 1 31.583 1 1 1 1 C8 bmse000908 2 15 1 31.583 1 1 1 1 C4 bmse000908 2 15 1 31.583 1 1 1 1 C7 bmse000908 2 16 1 31.176 1 1 1 1 C11 bmse000908 2 16 1 31.176 1 1 1 1 C9 bmse000908 2 16 1 31.176 1 1 1 1 C6 bmse000908 2 16 1 31.176 1 1 1 1 C5 bmse000908 2 16 1 31.176 1 1 1 1 C13 bmse000908 2 16 1 31.176 1 1 1 1 C10 bmse000908 2 16 1 31.176 1 1 1 1 C12 bmse000908 2 16 1 31.176 1 1 1 1 C8 bmse000908 2 16 1 31.176 1 1 1 1 C4 bmse000908 2 16 1 31.176 1 1 1 1 C7 bmse000908 2 17 1 28.899 1 1 1 1 C11 bmse000908 2 17 1 28.899 1 1 1 1 C9 bmse000908 2 17 1 28.899 1 1 1 1 C6 bmse000908 2 17 1 28.899 1 1 1 1 C5 bmse000908 2 17 1 28.899 1 1 1 1 C13 bmse000908 2 17 1 28.899 1 1 1 1 C10 bmse000908 2 17 1 28.899 1 1 1 1 C12 bmse000908 2 17 1 28.899 1 1 1 1 C8 bmse000908 2 17 1 28.899 1 1 1 1 C4 bmse000908 2 17 1 28.899 1 1 1 1 C7 bmse000908 2 18 1 24.262 1 1 1 1 C11 bmse000908 2 18 1 24.262 1 1 1 1 C9 bmse000908 2 18 1 24.262 1 1 1 1 C6 bmse000908 2 18 1 24.262 1 1 1 1 C5 bmse000908 2 18 1 24.262 1 1 1 1 C13 bmse000908 2 18 1 24.262 1 1 1 1 C10 bmse000908 2 18 1 24.262 1 1 1 1 C12 bmse000908 2 18 1 24.262 1 1 1 1 C8 bmse000908 2 18 1 24.262 1 1 1 1 C4 bmse000908 2 18 1 24.262 1 1 1 1 C7 bmse000908 2 19 1 23.356 1 1 1 1 C2 bmse000908 2 20 1 21.406 1 1 1 1 C11 bmse000908 2 20 1 21.406 1 1 1 1 C9 bmse000908 2 20 1 21.406 1 1 1 1 C6 bmse000908 2 20 1 21.406 1 1 1 1 C5 bmse000908 2 20 1 21.406 1 1 1 1 C13 bmse000908 2 20 1 21.406 1 1 1 1 C10 bmse000908 2 20 1 21.406 1 1 1 1 C12 bmse000908 2 20 1 21.406 1 1 1 1 C8 bmse000908 2 20 1 21.406 1 1 1 1 C4 bmse000908 2 20 1 21.406 1 1 1 1 C7 bmse000908 2 21 1 18.711 1 1 1 1 C1 bmse000908 2 22 1 12.183 1 1 1 1 C3 bmse000908 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000908 2 2 bmse000908 2 3 bmse000908 2 4 bmse000908 2 5 bmse000908 2 6 bmse000908 2 7 bmse000908 2 8 bmse000908 2 9 bmse000908 2 10 bmse000908 2 11 bmse000908 2 12 bmse000908 2 13 bmse000908 2 14 bmse000908 2 15 bmse000908 2 16 bmse000908 2 17 bmse000908 2 18 bmse000908 2 19 bmse000908 2 20 bmse000908 2 21 bmse000908 2 22 bmse000908 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 0.37 Height bmse000908 2 2 0.48 Height bmse000908 2 3 0.28 Height bmse000908 2 4 0.63 Height bmse000908 2 5 0.71 Height bmse000908 2 6 0.63 Height bmse000908 2 7 0.58 Height bmse000908 2 8 1.07 Height bmse000908 2 9 0.67 Height bmse000908 2 10 0.59 Height bmse000908 2 11 0.62 Height bmse000908 2 12 0.93 Height bmse000908 2 13 0.62 Height bmse000908 2 14 0.61 Height bmse000908 2 15 0.55 Height bmse000908 2 16 0.62 Height bmse000908 2 17 0.58 Height bmse000908 2 18 0.58 Height bmse000908 2 19 0.67 Height bmse000908 2 20 0.60 Height bmse000908 2 21 0.71 Height bmse000908 2 22 0.64 Height bmse000908 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 1 175.1287 bmse000908 2 2 1 72.0076 bmse000908 2 3 1 67.9927 bmse000908 2 4 1 56.8797 bmse000908 2 5 1 51.2085 bmse000908 2 6 1 43.2012 bmse000908 2 7 1 42.8069 bmse000908 2 8 1 40.6836 bmse000908 2 9 1 40.4482 bmse000908 2 10 1 36.3949 bmse000908 2 11 1 36.2448 bmse000908 2 12 1 35.8682 bmse000908 2 13 1 33.6145 bmse000908 2 14 1 31.8260 bmse000908 2 15 1 31.5825 bmse000908 2 16 1 31.1759 bmse000908 2 17 1 28.8992 bmse000908 2 18 1 24.2622 bmse000908 2 19 1 23.3563 bmse000908 2 20 1 21.4057 bmse000908 2 21 1 18.7109 bmse000908 2 22 1 12.1828 bmse000908 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 bmse000908 _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 bmse000908 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 bmse000908 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 3 2 bmse000908 3 3 bmse000908 3 4 bmse000908 3 5 bmse000908 3 6 bmse000908 3 7 bmse000908 3 8 bmse000908 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 72.01 bmse000908 3 2 1 67.99 bmse000908 3 3 1 56.89 bmse000908 3 4 1 51.22 bmse000908 3 5 1 42.82 bmse000908 3 6 1 40.46 bmse000908 3 7 1 36.26 bmse000908 3 8 1 33.63 bmse000908 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 72.01 1 1 1 1 C20 bmse000908 3 1 1 72.01 1 1 1 1 C16 bmse000908 3 2 1 67.99 1 1 1 1 C20 bmse000908 3 2 1 67.99 1 1 1 1 C16 bmse000908 3 3 1 56.89 1 1 1 1 C17 bmse000908 3 4 1 51.22 1 1 1 1 C18 bmse000908 3 5 1 42.82 1 1 1 1 C15 bmse000908 3 5 1 42.82 1 1 1 1 C22 bmse000908 3 5 1 42.82 1 1 1 1 C19 bmse000908 3 6 1 40.46 1 1 1 1 C15 bmse000908 3 6 1 40.46 1 1 1 1 C22 bmse000908 3 6 1 40.46 1 1 1 1 C19 bmse000908 3 7 1 36.26 1 1 1 1 C14 bmse000908 3 8 1 33.63 1 1 1 1 C15 bmse000908 3 8 1 33.63 1 1 1 1 C22 bmse000908 3 8 1 33.63 1 1 1 1 C19 bmse000908 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 bmse000908 _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 bmse000908 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 bmse000908 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 4 2 bmse000908 4 3 bmse000908 4 4 bmse000908 4 5 bmse000908 4 6 bmse000908 4 7 bmse000908 4 8 bmse000908 4 9 bmse000908 4 10 bmse000908 4 11 bmse000908 4 12 bmse000908 4 13 bmse000908 4 14 bmse000908 4 15 bmse000908 4 16 bmse000908 4 17 bmse000908 4 18 bmse000908 4 19 bmse000908 4 20 bmse000908 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 72.007 positive bmse000908 4 2 1 67.991 positive bmse000908 4 3 1 56.890 positive bmse000908 4 4 1 51.217 positive bmse000908 4 5 1 42.819 positive bmse000908 4 6 1 40.691 negative bmse000908 4 7 1 40.457 positive bmse000908 4 8 1 36.405 negative bmse000908 4 9 1 36.258 positive bmse000908 4 10 1 35.882 negative bmse000908 4 11 1 33.628 positive bmse000908 4 12 1 31.835 negative bmse000908 4 13 1 31.589 negative bmse000908 4 14 1 31.179 negative bmse000908 4 15 1 28.909 negative bmse000908 4 16 1 24.274 negative bmse000908 4 17 1 23.366 positive bmse000908 4 18 1 21.415 negative bmse000908 4 19 1 18.719 positive bmse000908 4 20 1 12.194 positive bmse000908 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 72.007 1 1 1 1 C20 bmse000908 4 1 1 72.007 1 1 1 1 C16 bmse000908 4 2 1 67.991 1 1 1 1 C20 bmse000908 4 2 1 67.991 1 1 1 1 C16 bmse000908 4 3 1 56.890 1 1 1 1 C17 bmse000908 4 4 1 51.217 1 1 1 1 C18 bmse000908 4 5 1 42.819 1 1 1 1 C15 bmse000908 4 5 1 42.819 1 1 1 1 C22 bmse000908 4 5 1 42.819 1 1 1 1 C19 bmse000908 4 6 1 40.691 1 1 1 1 C11 bmse000908 4 6 1 40.691 1 1 1 1 C9 bmse000908 4 6 1 40.691 1 1 1 1 C6 bmse000908 4 6 1 40.691 1 1 1 1 C5 bmse000908 4 6 1 40.691 1 1 1 1 C13 bmse000908 4 6 1 40.691 1 1 1 1 C10 bmse000908 4 6 1 40.691 1 1 1 1 C12 bmse000908 4 6 1 40.691 1 1 1 1 C8 bmse000908 4 6 1 40.691 1 1 1 1 C4 bmse000908 4 6 1 40.691 1 1 1 1 C7 bmse000908 4 7 1 40.457 1 1 1 1 C15 bmse000908 4 7 1 40.457 1 1 1 1 C22 bmse000908 4 7 1 40.457 1 1 1 1 C19 bmse000908 4 8 1 36.405 1 1 1 1 C11 bmse000908 4 8 1 36.405 1 1 1 1 C9 bmse000908 4 8 1 36.405 1 1 1 1 C6 bmse000908 4 8 1 36.405 1 1 1 1 C5 bmse000908 4 8 1 36.405 1 1 1 1 C13 bmse000908 4 8 1 36.405 1 1 1 1 C10 bmse000908 4 8 1 36.405 1 1 1 1 C12 bmse000908 4 8 1 36.405 1 1 1 1 C8 bmse000908 4 8 1 36.405 1 1 1 1 C4 bmse000908 4 8 1 36.405 1 1 1 1 C7 bmse000908 4 9 1 36.258 1 1 1 1 C14 bmse000908 4 10 1 35.882 1 1 1 1 C11 bmse000908 4 10 1 35.882 1 1 1 1 C9 bmse000908 4 10 1 35.882 1 1 1 1 C6 bmse000908 4 10 1 35.882 1 1 1 1 C5 bmse000908 4 10 1 35.882 1 1 1 1 C13 bmse000908 4 10 1 35.882 1 1 1 1 C10 bmse000908 4 10 1 35.882 1 1 1 1 C12 bmse000908 4 10 1 35.882 1 1 1 1 C8 bmse000908 4 10 1 35.882 1 1 1 1 C4 bmse000908 4 10 1 35.882 1 1 1 1 C7 bmse000908 4 11 1 33.628 1 1 1 1 C15 bmse000908 4 11 1 33.628 1 1 1 1 C22 bmse000908 4 11 1 33.628 1 1 1 1 C19 bmse000908 4 12 1 31.835 1 1 1 1 C11 bmse000908 4 12 1 31.835 1 1 1 1 C9 bmse000908 4 12 1 31.835 1 1 1 1 C6 bmse000908 4 12 1 31.835 1 1 1 1 C5 bmse000908 4 12 1 31.835 1 1 1 1 C13 bmse000908 4 12 1 31.835 1 1 1 1 C10 bmse000908 4 12 1 31.835 1 1 1 1 C12 bmse000908 4 12 1 31.835 1 1 1 1 C8 bmse000908 4 12 1 31.835 1 1 1 1 C4 bmse000908 4 12 1 31.835 1 1 1 1 C7 bmse000908 4 13 1 31.589 1 1 1 1 C11 bmse000908 4 13 1 31.589 1 1 1 1 C9 bmse000908 4 13 1 31.589 1 1 1 1 C6 bmse000908 4 13 1 31.589 1 1 1 1 C5 bmse000908 4 13 1 31.589 1 1 1 1 C13 bmse000908 4 13 1 31.589 1 1 1 1 C10 bmse000908 4 13 1 31.589 1 1 1 1 C12 bmse000908 4 13 1 31.589 1 1 1 1 C8 bmse000908 4 13 1 31.589 1 1 1 1 C4 bmse000908 4 13 1 31.589 1 1 1 1 C7 bmse000908 4 14 1 31.179 1 1 1 1 C11 bmse000908 4 14 1 31.179 1 1 1 1 C9 bmse000908 4 14 1 31.179 1 1 1 1 C6 bmse000908 4 14 1 31.179 1 1 1 1 C5 bmse000908 4 14 1 31.179 1 1 1 1 C13 bmse000908 4 14 1 31.179 1 1 1 1 C10 bmse000908 4 14 1 31.179 1 1 1 1 C12 bmse000908 4 14 1 31.179 1 1 1 1 C8 bmse000908 4 14 1 31.179 1 1 1 1 C4 bmse000908 4 14 1 31.179 1 1 1 1 C7 bmse000908 4 15 1 28.909 1 1 1 1 C11 bmse000908 4 15 1 28.909 1 1 1 1 C9 bmse000908 4 15 1 28.909 1 1 1 1 C6 bmse000908 4 15 1 28.909 1 1 1 1 C5 bmse000908 4 15 1 28.909 1 1 1 1 C13 bmse000908 4 15 1 28.909 1 1 1 1 C10 bmse000908 4 15 1 28.909 1 1 1 1 C12 bmse000908 4 15 1 28.909 1 1 1 1 C8 bmse000908 4 15 1 28.909 1 1 1 1 C4 bmse000908 4 15 1 28.909 1 1 1 1 C7 bmse000908 4 16 1 24.274 1 1 1 1 C11 bmse000908 4 16 1 24.274 1 1 1 1 C9 bmse000908 4 16 1 24.274 1 1 1 1 C6 bmse000908 4 16 1 24.274 1 1 1 1 C5 bmse000908 4 16 1 24.274 1 1 1 1 C13 bmse000908 4 16 1 24.274 1 1 1 1 C10 bmse000908 4 16 1 24.274 1 1 1 1 C12 bmse000908 4 16 1 24.274 1 1 1 1 C8 bmse000908 4 16 1 24.274 1 1 1 1 C4 bmse000908 4 16 1 24.274 1 1 1 1 C7 bmse000908 4 17 1 23.366 1 1 1 1 C2 bmse000908 4 18 1 21.415 1 1 1 1 C11 bmse000908 4 18 1 21.415 1 1 1 1 C9 bmse000908 4 18 1 21.415 1 1 1 1 C6 bmse000908 4 18 1 21.415 1 1 1 1 C5 bmse000908 4 18 1 21.415 1 1 1 1 C13 bmse000908 4 18 1 21.415 1 1 1 1 C10 bmse000908 4 18 1 21.415 1 1 1 1 C12 bmse000908 4 18 1 21.415 1 1 1 1 C8 bmse000908 4 18 1 21.415 1 1 1 1 C4 bmse000908 4 18 1 21.415 1 1 1 1 C7 bmse000908 4 19 1 18.719 1 1 1 1 C1 bmse000908 4 20 1 12.194 1 1 1 1 C3 bmse000908 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000908 _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' 4578.75457875458 bmse000908 5 2 C 13 'Full C' 23269.4733882587 bmse000908 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 bmse000908 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 5 2 bmse000908 5 3 bmse000908 5 4 bmse000908 5 5 bmse000908 5 6 bmse000908 5 7 bmse000908 5 8 bmse000908 5 9 bmse000908 5 10 bmse000908 5 11 bmse000908 5 12 bmse000908 5 13 bmse000908 5 14 bmse000908 5 15 bmse000908 5 16 bmse000908 5 17 bmse000908 5 18 bmse000908 5 19 bmse000908 5 20 bmse000908 5 21 bmse000908 5 22 bmse000908 5 23 bmse000908 5 24 bmse000908 5 25 bmse000908 5 26 bmse000908 5 27 bmse000908 5 28 bmse000908 5 29 bmse000908 5 30 bmse000908 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.342 1JCH bmse000908 5 1 2 72.116 1JCH bmse000908 5 2 1 3.809 1JCH bmse000908 5 2 2 68.149 1JCH bmse000908 5 3 1 1.172 1JCH bmse000908 5 3 2 56.976 1JCH bmse000908 5 4 1 1.568 1JCH bmse000908 5 4 2 51.179 1JCH bmse000908 5 5 1 1.345 1JCH bmse000908 5 5 2 42.904 1JCH bmse000908 5 6 1 2.355 1JCH bmse000908 5 6 2 40.857 1JCH bmse000908 5 7 1 2.000 1JCH bmse000908 5 7 2 40.857 1JCH bmse000908 5 8 1 1.589 1JCH bmse000908 5 8 2 40.840 1JCH bmse000908 5 9 1 1.206 1JCH bmse000908 5 9 2 40.824 1JCH bmse000908 5 10 1 1.494 1JCH bmse000908 5 10 2 40.631 1JCH bmse000908 5 11 1 1.793 1JCH bmse000908 5 11 2 36.594 1JCH bmse000908 5 12 1 0.985 1JCH bmse000908 5 12 2 36.480 1JCH bmse000908 5 13 1 1.488 1JCH bmse000908 5 13 2 36.068 1JCH bmse000908 5 14 1 1.935 1JCH bmse000908 5 14 2 36.068 1JCH bmse000908 5 15 1 1.911 1JCH bmse000908 5 15 2 33.563 1JCH bmse000908 5 16 1 1.810 1JCH bmse000908 5 16 2 31.860 1JCH bmse000908 5 17 1 1.312 1JCH bmse000908 5 17 2 31.760 1JCH bmse000908 5 18 1 1.587 1JCH bmse000908 5 18 2 31.609 1JCH bmse000908 5 19 1 2.339 1JCH bmse000908 5 19 2 31.334 1JCH bmse000908 5 20 1 2.221 1JCH bmse000908 5 20 2 31.309 1JCH bmse000908 5 21 1 2.060 1JCH bmse000908 5 21 2 30.432 1JCH bmse000908 5 22 1 1.881 1JCH bmse000908 5 22 2 28.979 1JCH bmse000908 5 23 1 1.340 1JCH bmse000908 5 23 2 28.954 1JCH bmse000908 5 24 1 1.760 1JCH bmse000908 5 24 2 24.233 1JCH bmse000908 5 25 1 1.100 1JCH bmse000908 5 25 2 24.193 1JCH bmse000908 5 26 1 0.924 1JCH bmse000908 5 26 2 23.322 1JCH bmse000908 5 27 1 1.496 1JCH bmse000908 5 27 2 21.580 1JCH bmse000908 5 28 1 1.303 1JCH bmse000908 5 28 2 21.580 1JCH bmse000908 5 29 1 0.966 1JCH bmse000908 5 29 2 18.610 1JCH bmse000908 5 30 1 0.699 1JCH bmse000908 5 30 2 12.394 1JCH bmse000908 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.342 1 1 1 1 H64 bmse000908 5 1 1 3.342 1 1 1 1 H60 bmse000908 5 1 2 72.116 1 1 1 1 C20 bmse000908 5 1 2 72.116 1 1 1 1 C16 bmse000908 5 2 1 3.809 1 1 1 1 H64 bmse000908 5 2 1 3.809 1 1 1 1 H60 bmse000908 5 2 2 68.149 1 1 1 1 C20 bmse000908 5 2 2 68.149 1 1 1 1 C16 bmse000908 5 3 1 1.172 1 1 1 1 H61 bmse000908 5 3 2 56.976 1 1 1 1 C17 bmse000908 5 4 1 1.568 1 1 1 1 H62 bmse000908 5 4 2 51.179 1 1 1 1 C18 bmse000908 5 5 1 1.345 1 1 1 1 H65 bmse000908 5 5 1 1.345 1 1 1 1 H63 bmse000908 5 5 1 1.345 1 1 1 1 H59 bmse000908 5 5 2 42.904 1 1 1 1 C15 bmse000908 5 5 2 42.904 1 1 1 1 C22 bmse000908 5 5 2 42.904 1 1 1 1 C19 bmse000908 5 6 1 2.355 1 1 1 1 H52 bmse000908 5 6 1 2.355 1 1 1 1 H53 bmse000908 5 6 1 2.355 1 1 1 1 H48 bmse000908 5 6 1 2.355 1 1 1 1 H49 bmse000908 5 6 1 2.355 1 1 1 1 H42 bmse000908 5 6 1 2.355 1 1 1 1 H43 bmse000908 5 6 1 2.355 1 1 1 1 H40 bmse000908 5 6 1 2.355 1 1 1 1 H41 bmse000908 5 6 1 2.355 1 1 1 1 H56 bmse000908 5 6 1 2.355 1 1 1 1 H57 bmse000908 5 6 1 2.355 1 1 1 1 H50 bmse000908 5 6 1 2.355 1 1 1 1 H51 bmse000908 5 6 1 2.355 1 1 1 1 H54 bmse000908 5 6 1 2.355 1 1 1 1 H55 bmse000908 5 6 1 2.355 1 1 1 1 H46 bmse000908 5 6 1 2.355 1 1 1 1 H47 bmse000908 5 6 1 2.355 1 1 1 1 H38 bmse000908 5 6 1 2.355 1 1 1 1 H39 bmse000908 5 6 1 2.355 1 1 1 1 H44 bmse000908 5 6 1 2.355 1 1 1 1 H45 bmse000908 5 6 2 40.857 1 1 1 1 C11 bmse000908 5 6 2 40.857 1 1 1 1 C9 bmse000908 5 6 2 40.857 1 1 1 1 C6 bmse000908 5 6 2 40.857 1 1 1 1 C5 bmse000908 5 6 2 40.857 1 1 1 1 C13 bmse000908 5 6 2 40.857 1 1 1 1 C10 bmse000908 5 6 2 40.857 1 1 1 1 C12 bmse000908 5 6 2 40.857 1 1 1 1 C8 bmse000908 5 6 2 40.857 1 1 1 1 C4 bmse000908 5 6 2 40.857 1 1 1 1 C7 bmse000908 5 7 1 2.000 1 1 1 1 H52 bmse000908 5 7 1 2.000 1 1 1 1 H53 bmse000908 5 7 1 2.000 1 1 1 1 H48 bmse000908 5 7 1 2.000 1 1 1 1 H49 bmse000908 5 7 1 2.000 1 1 1 1 H42 bmse000908 5 7 1 2.000 1 1 1 1 H43 bmse000908 5 7 1 2.000 1 1 1 1 H40 bmse000908 5 7 1 2.000 1 1 1 1 H41 bmse000908 5 7 1 2.000 1 1 1 1 H56 bmse000908 5 7 1 2.000 1 1 1 1 H57 bmse000908 5 7 1 2.000 1 1 1 1 H50 bmse000908 5 7 1 2.000 1 1 1 1 H51 bmse000908 5 7 1 2.000 1 1 1 1 H54 bmse000908 5 7 1 2.000 1 1 1 1 H55 bmse000908 5 7 1 2.000 1 1 1 1 H46 bmse000908 5 7 1 2.000 1 1 1 1 H47 bmse000908 5 7 1 2.000 1 1 1 1 H38 bmse000908 5 7 1 2.000 1 1 1 1 H39 bmse000908 5 7 1 2.000 1 1 1 1 H44 bmse000908 5 7 1 2.000 1 1 1 1 H45 bmse000908 5 7 2 40.857 1 1 1 1 C11 bmse000908 5 7 2 40.857 1 1 1 1 C9 bmse000908 5 7 2 40.857 1 1 1 1 C6 bmse000908 5 7 2 40.857 1 1 1 1 C5 bmse000908 5 7 2 40.857 1 1 1 1 C13 bmse000908 5 7 2 40.857 1 1 1 1 C10 bmse000908 5 7 2 40.857 1 1 1 1 C12 bmse000908 5 7 2 40.857 1 1 1 1 C8 bmse000908 5 7 2 40.857 1 1 1 1 C4 bmse000908 5 7 2 40.857 1 1 1 1 C7 bmse000908 5 8 1 1.589 1 1 1 1 H52 bmse000908 5 8 1 1.589 1 1 1 1 H53 bmse000908 5 8 1 1.589 1 1 1 1 H48 bmse000908 5 8 1 1.589 1 1 1 1 H49 bmse000908 5 8 1 1.589 1 1 1 1 H42 bmse000908 5 8 1 1.589 1 1 1 1 H43 bmse000908 5 8 1 1.589 1 1 1 1 H40 bmse000908 5 8 1 1.589 1 1 1 1 H41 bmse000908 5 8 1 1.589 1 1 1 1 H56 bmse000908 5 8 1 1.589 1 1 1 1 H57 bmse000908 5 8 1 1.589 1 1 1 1 H50 bmse000908 5 8 1 1.589 1 1 1 1 H51 bmse000908 5 8 1 1.589 1 1 1 1 H54 bmse000908 5 8 1 1.589 1 1 1 1 H55 bmse000908 5 8 1 1.589 1 1 1 1 H46 bmse000908 5 8 1 1.589 1 1 1 1 H47 bmse000908 5 8 1 1.589 1 1 1 1 H38 bmse000908 5 8 1 1.589 1 1 1 1 H39 bmse000908 5 8 1 1.589 1 1 1 1 H44 bmse000908 5 8 1 1.589 1 1 1 1 H45 bmse000908 5 8 2 40.840 1 1 1 1 C11 bmse000908 5 8 2 40.840 1 1 1 1 C9 bmse000908 5 8 2 40.840 1 1 1 1 C6 bmse000908 5 8 2 40.840 1 1 1 1 C5 bmse000908 5 8 2 40.840 1 1 1 1 C13 bmse000908 5 8 2 40.840 1 1 1 1 C10 bmse000908 5 8 2 40.840 1 1 1 1 C12 bmse000908 5 8 2 40.840 1 1 1 1 C8 bmse000908 5 8 2 40.840 1 1 1 1 C4 bmse000908 5 8 2 40.840 1 1 1 1 C7 bmse000908 5 9 1 1.206 1 1 1 1 H52 bmse000908 5 9 1 1.206 1 1 1 1 H53 bmse000908 5 9 1 1.206 1 1 1 1 H48 bmse000908 5 9 1 1.206 1 1 1 1 H49 bmse000908 5 9 1 1.206 1 1 1 1 H42 bmse000908 5 9 1 1.206 1 1 1 1 H43 bmse000908 5 9 1 1.206 1 1 1 1 H40 bmse000908 5 9 1 1.206 1 1 1 1 H41 bmse000908 5 9 1 1.206 1 1 1 1 H56 bmse000908 5 9 1 1.206 1 1 1 1 H57 bmse000908 5 9 1 1.206 1 1 1 1 H50 bmse000908 5 9 1 1.206 1 1 1 1 H51 bmse000908 5 9 1 1.206 1 1 1 1 H54 bmse000908 5 9 1 1.206 1 1 1 1 H55 bmse000908 5 9 1 1.206 1 1 1 1 H46 bmse000908 5 9 1 1.206 1 1 1 1 H47 bmse000908 5 9 1 1.206 1 1 1 1 H38 bmse000908 5 9 1 1.206 1 1 1 1 H39 bmse000908 5 9 1 1.206 1 1 1 1 H44 bmse000908 5 9 1 1.206 1 1 1 1 H45 bmse000908 5 9 2 40.824 1 1 1 1 C11 bmse000908 5 9 2 40.824 1 1 1 1 C9 bmse000908 5 9 2 40.824 1 1 1 1 C6 bmse000908 5 9 2 40.824 1 1 1 1 C5 bmse000908 5 9 2 40.824 1 1 1 1 C13 bmse000908 5 9 2 40.824 1 1 1 1 C10 bmse000908 5 9 2 40.824 1 1 1 1 C12 bmse000908 5 9 2 40.824 1 1 1 1 C8 bmse000908 5 9 2 40.824 1 1 1 1 C4 bmse000908 5 9 2 40.824 1 1 1 1 C7 bmse000908 5 10 1 1.494 1 1 1 1 H65 bmse000908 5 10 1 1.494 1 1 1 1 H63 bmse000908 5 10 1 1.494 1 1 1 1 H59 bmse000908 5 10 2 40.631 1 1 1 1 C15 bmse000908 5 10 2 40.631 1 1 1 1 C22 bmse000908 5 10 2 40.631 1 1 1 1 C19 bmse000908 5 11 1 1.793 1 1 1 1 H52 bmse000908 5 11 1 1.793 1 1 1 1 H53 bmse000908 5 11 1 1.793 1 1 1 1 H48 bmse000908 5 11 1 1.793 1 1 1 1 H49 bmse000908 5 11 1 1.793 1 1 1 1 H42 bmse000908 5 11 1 1.793 1 1 1 1 H43 bmse000908 5 11 1 1.793 1 1 1 1 H40 bmse000908 5 11 1 1.793 1 1 1 1 H41 bmse000908 5 11 1 1.793 1 1 1 1 H56 bmse000908 5 11 1 1.793 1 1 1 1 H57 bmse000908 5 11 1 1.793 1 1 1 1 H50 bmse000908 5 11 1 1.793 1 1 1 1 H51 bmse000908 5 11 1 1.793 1 1 1 1 H54 bmse000908 5 11 1 1.793 1 1 1 1 H55 bmse000908 5 11 1 1.793 1 1 1 1 H46 bmse000908 5 11 1 1.793 1 1 1 1 H47 bmse000908 5 11 1 1.793 1 1 1 1 H38 bmse000908 5 11 1 1.793 1 1 1 1 H39 bmse000908 5 11 1 1.793 1 1 1 1 H44 bmse000908 5 11 1 1.793 1 1 1 1 H45 bmse000908 5 11 2 36.594 1 1 1 1 C11 bmse000908 5 11 2 36.594 1 1 1 1 C9 bmse000908 5 11 2 36.594 1 1 1 1 C6 bmse000908 5 11 2 36.594 1 1 1 1 C5 bmse000908 5 11 2 36.594 1 1 1 1 C13 bmse000908 5 11 2 36.594 1 1 1 1 C10 bmse000908 5 11 2 36.594 1 1 1 1 C12 bmse000908 5 11 2 36.594 1 1 1 1 C8 bmse000908 5 11 2 36.594 1 1 1 1 C4 bmse000908 5 11 2 36.594 1 1 1 1 C7 bmse000908 5 12 1 0.985 1 1 1 1 H58 bmse000908 5 12 2 36.480 1 1 1 1 C14 bmse000908 5 13 1 1.488 1 1 1 1 H52 bmse000908 5 13 1 1.488 1 1 1 1 H53 bmse000908 5 13 1 1.488 1 1 1 1 H48 bmse000908 5 13 1 1.488 1 1 1 1 H49 bmse000908 5 13 1 1.488 1 1 1 1 H42 bmse000908 5 13 1 1.488 1 1 1 1 H43 bmse000908 5 13 1 1.488 1 1 1 1 H40 bmse000908 5 13 1 1.488 1 1 1 1 H41 bmse000908 5 13 1 1.488 1 1 1 1 H56 bmse000908 5 13 1 1.488 1 1 1 1 H57 bmse000908 5 13 1 1.488 1 1 1 1 H50 bmse000908 5 13 1 1.488 1 1 1 1 H51 bmse000908 5 13 1 1.488 1 1 1 1 H54 bmse000908 5 13 1 1.488 1 1 1 1 H55 bmse000908 5 13 1 1.488 1 1 1 1 H46 bmse000908 5 13 1 1.488 1 1 1 1 H47 bmse000908 5 13 1 1.488 1 1 1 1 H38 bmse000908 5 13 1 1.488 1 1 1 1 H39 bmse000908 5 13 1 1.488 1 1 1 1 H44 bmse000908 5 13 1 1.488 1 1 1 1 H45 bmse000908 5 13 2 36.068 1 1 1 1 C11 bmse000908 5 13 2 36.068 1 1 1 1 C9 bmse000908 5 13 2 36.068 1 1 1 1 C6 bmse000908 5 13 2 36.068 1 1 1 1 C5 bmse000908 5 13 2 36.068 1 1 1 1 C13 bmse000908 5 13 2 36.068 1 1 1 1 C10 bmse000908 5 13 2 36.068 1 1 1 1 C12 bmse000908 5 13 2 36.068 1 1 1 1 C8 bmse000908 5 13 2 36.068 1 1 1 1 C4 bmse000908 5 13 2 36.068 1 1 1 1 C7 bmse000908 5 14 1 1.935 1 1 1 1 H52 bmse000908 5 14 1 1.935 1 1 1 1 H53 bmse000908 5 14 1 1.935 1 1 1 1 H48 bmse000908 5 14 1 1.935 1 1 1 1 H49 bmse000908 5 14 1 1.935 1 1 1 1 H42 bmse000908 5 14 1 1.935 1 1 1 1 H43 bmse000908 5 14 1 1.935 1 1 1 1 H40 bmse000908 5 14 1 1.935 1 1 1 1 H41 bmse000908 5 14 1 1.935 1 1 1 1 H56 bmse000908 5 14 1 1.935 1 1 1 1 H57 bmse000908 5 14 1 1.935 1 1 1 1 H50 bmse000908 5 14 1 1.935 1 1 1 1 H51 bmse000908 5 14 1 1.935 1 1 1 1 H54 bmse000908 5 14 1 1.935 1 1 1 1 H55 bmse000908 5 14 1 1.935 1 1 1 1 H46 bmse000908 5 14 1 1.935 1 1 1 1 H47 bmse000908 5 14 1 1.935 1 1 1 1 H38 bmse000908 5 14 1 1.935 1 1 1 1 H39 bmse000908 5 14 1 1.935 1 1 1 1 H44 bmse000908 5 14 1 1.935 1 1 1 1 H45 bmse000908 5 14 2 36.068 1 1 1 1 C11 bmse000908 5 14 2 36.068 1 1 1 1 C9 bmse000908 5 14 2 36.068 1 1 1 1 C6 bmse000908 5 14 2 36.068 1 1 1 1 C5 bmse000908 5 14 2 36.068 1 1 1 1 C13 bmse000908 5 14 2 36.068 1 1 1 1 C10 bmse000908 5 14 2 36.068 1 1 1 1 C12 bmse000908 5 14 2 36.068 1 1 1 1 C8 bmse000908 5 14 2 36.068 1 1 1 1 C4 bmse000908 5 14 2 36.068 1 1 1 1 C7 bmse000908 5 15 1 1.911 1 1 1 1 H65 bmse000908 5 15 1 1.911 1 1 1 1 H63 bmse000908 5 15 1 1.911 1 1 1 1 H59 bmse000908 5 15 2 33.563 1 1 1 1 C15 bmse000908 5 15 2 33.563 1 1 1 1 C22 bmse000908 5 15 2 33.563 1 1 1 1 C19 bmse000908 5 16 1 1.810 1 1 1 1 H52 bmse000908 5 16 1 1.810 1 1 1 1 H53 bmse000908 5 16 1 1.810 1 1 1 1 H48 bmse000908 5 16 1 1.810 1 1 1 1 H49 bmse000908 5 16 1 1.810 1 1 1 1 H42 bmse000908 5 16 1 1.810 1 1 1 1 H43 bmse000908 5 16 1 1.810 1 1 1 1 H40 bmse000908 5 16 1 1.810 1 1 1 1 H41 bmse000908 5 16 1 1.810 1 1 1 1 H56 bmse000908 5 16 1 1.810 1 1 1 1 H57 bmse000908 5 16 1 1.810 1 1 1 1 H50 bmse000908 5 16 1 1.810 1 1 1 1 H51 bmse000908 5 16 1 1.810 1 1 1 1 H54 bmse000908 5 16 1 1.810 1 1 1 1 H55 bmse000908 5 16 1 1.810 1 1 1 1 H46 bmse000908 5 16 1 1.810 1 1 1 1 H47 bmse000908 5 16 1 1.810 1 1 1 1 H38 bmse000908 5 16 1 1.810 1 1 1 1 H39 bmse000908 5 16 1 1.810 1 1 1 1 H44 bmse000908 5 16 1 1.810 1 1 1 1 H45 bmse000908 5 16 2 31.860 1 1 1 1 C11 bmse000908 5 16 2 31.860 1 1 1 1 C9 bmse000908 5 16 2 31.860 1 1 1 1 C6 bmse000908 5 16 2 31.860 1 1 1 1 C5 bmse000908 5 16 2 31.860 1 1 1 1 C13 bmse000908 5 16 2 31.860 1 1 1 1 C10 bmse000908 5 16 2 31.860 1 1 1 1 C12 bmse000908 5 16 2 31.860 1 1 1 1 C8 bmse000908 5 16 2 31.860 1 1 1 1 C4 bmse000908 5 16 2 31.860 1 1 1 1 C7 bmse000908 5 17 1 1.312 1 1 1 1 H52 bmse000908 5 17 1 1.312 1 1 1 1 H53 bmse000908 5 17 1 1.312 1 1 1 1 H48 bmse000908 5 17 1 1.312 1 1 1 1 H49 bmse000908 5 17 1 1.312 1 1 1 1 H42 bmse000908 5 17 1 1.312 1 1 1 1 H43 bmse000908 5 17 1 1.312 1 1 1 1 H40 bmse000908 5 17 1 1.312 1 1 1 1 H41 bmse000908 5 17 1 1.312 1 1 1 1 H56 bmse000908 5 17 1 1.312 1 1 1 1 H57 bmse000908 5 17 1 1.312 1 1 1 1 H50 bmse000908 5 17 1 1.312 1 1 1 1 H51 bmse000908 5 17 1 1.312 1 1 1 1 H54 bmse000908 5 17 1 1.312 1 1 1 1 H55 bmse000908 5 17 1 1.312 1 1 1 1 H46 bmse000908 5 17 1 1.312 1 1 1 1 H47 bmse000908 5 17 1 1.312 1 1 1 1 H38 bmse000908 5 17 1 1.312 1 1 1 1 H39 bmse000908 5 17 1 1.312 1 1 1 1 H44 bmse000908 5 17 1 1.312 1 1 1 1 H45 bmse000908 5 17 2 31.760 1 1 1 1 C11 bmse000908 5 17 2 31.760 1 1 1 1 C9 bmse000908 5 17 2 31.760 1 1 1 1 C6 bmse000908 5 17 2 31.760 1 1 1 1 C5 bmse000908 5 17 2 31.760 1 1 1 1 C13 bmse000908 5 17 2 31.760 1 1 1 1 C10 bmse000908 5 17 2 31.760 1 1 1 1 C12 bmse000908 5 17 2 31.760 1 1 1 1 C8 bmse000908 5 17 2 31.760 1 1 1 1 C4 bmse000908 5 17 2 31.760 1 1 1 1 C7 bmse000908 5 18 1 1.587 1 1 1 1 H52 bmse000908 5 18 1 1.587 1 1 1 1 H53 bmse000908 5 18 1 1.587 1 1 1 1 H48 bmse000908 5 18 1 1.587 1 1 1 1 H49 bmse000908 5 18 1 1.587 1 1 1 1 H42 bmse000908 5 18 1 1.587 1 1 1 1 H43 bmse000908 5 18 1 1.587 1 1 1 1 H40 bmse000908 5 18 1 1.587 1 1 1 1 H41 bmse000908 5 18 1 1.587 1 1 1 1 H56 bmse000908 5 18 1 1.587 1 1 1 1 H57 bmse000908 5 18 1 1.587 1 1 1 1 H50 bmse000908 5 18 1 1.587 1 1 1 1 H51 bmse000908 5 18 1 1.587 1 1 1 1 H54 bmse000908 5 18 1 1.587 1 1 1 1 H55 bmse000908 5 18 1 1.587 1 1 1 1 H46 bmse000908 5 18 1 1.587 1 1 1 1 H47 bmse000908 5 18 1 1.587 1 1 1 1 H38 bmse000908 5 18 1 1.587 1 1 1 1 H39 bmse000908 5 18 1 1.587 1 1 1 1 H44 bmse000908 5 18 1 1.587 1 1 1 1 H45 bmse000908 5 18 2 31.609 1 1 1 1 C11 bmse000908 5 18 2 31.609 1 1 1 1 C9 bmse000908 5 18 2 31.609 1 1 1 1 C6 bmse000908 5 18 2 31.609 1 1 1 1 C5 bmse000908 5 18 2 31.609 1 1 1 1 C13 bmse000908 5 18 2 31.609 1 1 1 1 C10 bmse000908 5 18 2 31.609 1 1 1 1 C12 bmse000908 5 18 2 31.609 1 1 1 1 C8 bmse000908 5 18 2 31.609 1 1 1 1 C4 bmse000908 5 18 2 31.609 1 1 1 1 C7 bmse000908 5 19 1 2.339 1 1 1 1 H52 bmse000908 5 19 1 2.339 1 1 1 1 H53 bmse000908 5 19 1 2.339 1 1 1 1 H48 bmse000908 5 19 1 2.339 1 1 1 1 H49 bmse000908 5 19 1 2.339 1 1 1 1 H42 bmse000908 5 19 1 2.339 1 1 1 1 H43 bmse000908 5 19 1 2.339 1 1 1 1 H40 bmse000908 5 19 1 2.339 1 1 1 1 H41 bmse000908 5 19 1 2.339 1 1 1 1 H56 bmse000908 5 19 1 2.339 1 1 1 1 H57 bmse000908 5 19 1 2.339 1 1 1 1 H50 bmse000908 5 19 1 2.339 1 1 1 1 H51 bmse000908 5 19 1 2.339 1 1 1 1 H54 bmse000908 5 19 1 2.339 1 1 1 1 H55 bmse000908 5 19 1 2.339 1 1 1 1 H46 bmse000908 5 19 1 2.339 1 1 1 1 H47 bmse000908 5 19 1 2.339 1 1 1 1 H38 bmse000908 5 19 1 2.339 1 1 1 1 H39 bmse000908 5 19 1 2.339 1 1 1 1 H44 bmse000908 5 19 1 2.339 1 1 1 1 H45 bmse000908 5 19 2 31.334 1 1 1 1 C11 bmse000908 5 19 2 31.334 1 1 1 1 C9 bmse000908 5 19 2 31.334 1 1 1 1 C6 bmse000908 5 19 2 31.334 1 1 1 1 C5 bmse000908 5 19 2 31.334 1 1 1 1 C13 bmse000908 5 19 2 31.334 1 1 1 1 C10 bmse000908 5 19 2 31.334 1 1 1 1 C12 bmse000908 5 19 2 31.334 1 1 1 1 C8 bmse000908 5 19 2 31.334 1 1 1 1 C4 bmse000908 5 19 2 31.334 1 1 1 1 C7 bmse000908 5 20 1 2.221 1 1 1 1 H52 bmse000908 5 20 1 2.221 1 1 1 1 H53 bmse000908 5 20 1 2.221 1 1 1 1 H48 bmse000908 5 20 1 2.221 1 1 1 1 H49 bmse000908 5 20 1 2.221 1 1 1 1 H42 bmse000908 5 20 1 2.221 1 1 1 1 H43 bmse000908 5 20 1 2.221 1 1 1 1 H40 bmse000908 5 20 1 2.221 1 1 1 1 H41 bmse000908 5 20 1 2.221 1 1 1 1 H56 bmse000908 5 20 1 2.221 1 1 1 1 H57 bmse000908 5 20 1 2.221 1 1 1 1 H50 bmse000908 5 20 1 2.221 1 1 1 1 H51 bmse000908 5 20 1 2.221 1 1 1 1 H54 bmse000908 5 20 1 2.221 1 1 1 1 H55 bmse000908 5 20 1 2.221 1 1 1 1 H46 bmse000908 5 20 1 2.221 1 1 1 1 H47 bmse000908 5 20 1 2.221 1 1 1 1 H38 bmse000908 5 20 1 2.221 1 1 1 1 H39 bmse000908 5 20 1 2.221 1 1 1 1 H44 bmse000908 5 20 1 2.221 1 1 1 1 H45 bmse000908 5 20 2 31.309 1 1 1 1 C11 bmse000908 5 20 2 31.309 1 1 1 1 C9 bmse000908 5 20 2 31.309 1 1 1 1 C6 bmse000908 5 20 2 31.309 1 1 1 1 C5 bmse000908 5 20 2 31.309 1 1 1 1 C13 bmse000908 5 20 2 31.309 1 1 1 1 C10 bmse000908 5 20 2 31.309 1 1 1 1 C12 bmse000908 5 20 2 31.309 1 1 1 1 C8 bmse000908 5 20 2 31.309 1 1 1 1 C4 bmse000908 5 20 2 31.309 1 1 1 1 C7 bmse000908 5 21 1 2.060 1 1 1 1 H52 bmse000908 5 21 1 2.060 1 1 1 1 H53 bmse000908 5 21 1 2.060 1 1 1 1 H48 bmse000908 5 21 1 2.060 1 1 1 1 H49 bmse000908 5 21 1 2.060 1 1 1 1 H42 bmse000908 5 21 1 2.060 1 1 1 1 H43 bmse000908 5 21 1 2.060 1 1 1 1 H40 bmse000908 5 21 1 2.060 1 1 1 1 H41 bmse000908 5 21 1 2.060 1 1 1 1 H56 bmse000908 5 21 1 2.060 1 1 1 1 H57 bmse000908 5 21 1 2.060 1 1 1 1 H50 bmse000908 5 21 1 2.060 1 1 1 1 H51 bmse000908 5 21 1 2.060 1 1 1 1 H54 bmse000908 5 21 1 2.060 1 1 1 1 H55 bmse000908 5 21 1 2.060 1 1 1 1 H46 bmse000908 5 21 1 2.060 1 1 1 1 H47 bmse000908 5 21 1 2.060 1 1 1 1 H38 bmse000908 5 21 1 2.060 1 1 1 1 H39 bmse000908 5 21 1 2.060 1 1 1 1 H44 bmse000908 5 21 1 2.060 1 1 1 1 H45 bmse000908 5 21 2 30.432 1 1 1 1 C11 bmse000908 5 21 2 30.432 1 1 1 1 C9 bmse000908 5 21 2 30.432 1 1 1 1 C6 bmse000908 5 21 2 30.432 1 1 1 1 C5 bmse000908 5 21 2 30.432 1 1 1 1 C13 bmse000908 5 21 2 30.432 1 1 1 1 C10 bmse000908 5 21 2 30.432 1 1 1 1 C12 bmse000908 5 21 2 30.432 1 1 1 1 C8 bmse000908 5 21 2 30.432 1 1 1 1 C4 bmse000908 5 21 2 30.432 1 1 1 1 C7 bmse000908 5 22 1 1.881 1 1 1 1 H52 bmse000908 5 22 1 1.881 1 1 1 1 H53 bmse000908 5 22 1 1.881 1 1 1 1 H48 bmse000908 5 22 1 1.881 1 1 1 1 H49 bmse000908 5 22 1 1.881 1 1 1 1 H42 bmse000908 5 22 1 1.881 1 1 1 1 H43 bmse000908 5 22 1 1.881 1 1 1 1 H40 bmse000908 5 22 1 1.881 1 1 1 1 H41 bmse000908 5 22 1 1.881 1 1 1 1 H56 bmse000908 5 22 1 1.881 1 1 1 1 H57 bmse000908 5 22 1 1.881 1 1 1 1 H50 bmse000908 5 22 1 1.881 1 1 1 1 H51 bmse000908 5 22 1 1.881 1 1 1 1 H54 bmse000908 5 22 1 1.881 1 1 1 1 H55 bmse000908 5 22 1 1.881 1 1 1 1 H46 bmse000908 5 22 1 1.881 1 1 1 1 H47 bmse000908 5 22 1 1.881 1 1 1 1 H38 bmse000908 5 22 1 1.881 1 1 1 1 H39 bmse000908 5 22 1 1.881 1 1 1 1 H44 bmse000908 5 22 1 1.881 1 1 1 1 H45 bmse000908 5 22 2 28.979 1 1 1 1 C11 bmse000908 5 22 2 28.979 1 1 1 1 C9 bmse000908 5 22 2 28.979 1 1 1 1 C6 bmse000908 5 22 2 28.979 1 1 1 1 C5 bmse000908 5 22 2 28.979 1 1 1 1 C13 bmse000908 5 22 2 28.979 1 1 1 1 C10 bmse000908 5 22 2 28.979 1 1 1 1 C12 bmse000908 5 22 2 28.979 1 1 1 1 C8 bmse000908 5 22 2 28.979 1 1 1 1 C4 bmse000908 5 22 2 28.979 1 1 1 1 C7 bmse000908 5 23 1 1.340 1 1 1 1 H52 bmse000908 5 23 1 1.340 1 1 1 1 H53 bmse000908 5 23 1 1.340 1 1 1 1 H48 bmse000908 5 23 1 1.340 1 1 1 1 H49 bmse000908 5 23 1 1.340 1 1 1 1 H42 bmse000908 5 23 1 1.340 1 1 1 1 H43 bmse000908 5 23 1 1.340 1 1 1 1 H40 bmse000908 5 23 1 1.340 1 1 1 1 H41 bmse000908 5 23 1 1.340 1 1 1 1 H56 bmse000908 5 23 1 1.340 1 1 1 1 H57 bmse000908 5 23 1 1.340 1 1 1 1 H50 bmse000908 5 23 1 1.340 1 1 1 1 H51 bmse000908 5 23 1 1.340 1 1 1 1 H54 bmse000908 5 23 1 1.340 1 1 1 1 H55 bmse000908 5 23 1 1.340 1 1 1 1 H46 bmse000908 5 23 1 1.340 1 1 1 1 H47 bmse000908 5 23 1 1.340 1 1 1 1 H38 bmse000908 5 23 1 1.340 1 1 1 1 H39 bmse000908 5 23 1 1.340 1 1 1 1 H44 bmse000908 5 23 1 1.340 1 1 1 1 H45 bmse000908 5 23 2 28.954 1 1 1 1 C11 bmse000908 5 23 2 28.954 1 1 1 1 C9 bmse000908 5 23 2 28.954 1 1 1 1 C6 bmse000908 5 23 2 28.954 1 1 1 1 C5 bmse000908 5 23 2 28.954 1 1 1 1 C13 bmse000908 5 23 2 28.954 1 1 1 1 C10 bmse000908 5 23 2 28.954 1 1 1 1 C12 bmse000908 5 23 2 28.954 1 1 1 1 C8 bmse000908 5 23 2 28.954 1 1 1 1 C4 bmse000908 5 23 2 28.954 1 1 1 1 C7 bmse000908 5 24 1 1.760 1 1 1 1 H52 bmse000908 5 24 1 1.760 1 1 1 1 H53 bmse000908 5 24 1 1.760 1 1 1 1 H48 bmse000908 5 24 1 1.760 1 1 1 1 H49 bmse000908 5 24 1 1.760 1 1 1 1 H42 bmse000908 5 24 1 1.760 1 1 1 1 H43 bmse000908 5 24 1 1.760 1 1 1 1 H40 bmse000908 5 24 1 1.760 1 1 1 1 H41 bmse000908 5 24 1 1.760 1 1 1 1 H56 bmse000908 5 24 1 1.760 1 1 1 1 H57 bmse000908 5 24 1 1.760 1 1 1 1 H50 bmse000908 5 24 1 1.760 1 1 1 1 H51 bmse000908 5 24 1 1.760 1 1 1 1 H54 bmse000908 5 24 1 1.760 1 1 1 1 H55 bmse000908 5 24 1 1.760 1 1 1 1 H46 bmse000908 5 24 1 1.760 1 1 1 1 H47 bmse000908 5 24 1 1.760 1 1 1 1 H38 bmse000908 5 24 1 1.760 1 1 1 1 H39 bmse000908 5 24 1 1.760 1 1 1 1 H44 bmse000908 5 24 1 1.760 1 1 1 1 H45 bmse000908 5 24 2 24.233 1 1 1 1 C11 bmse000908 5 24 2 24.233 1 1 1 1 C9 bmse000908 5 24 2 24.233 1 1 1 1 C6 bmse000908 5 24 2 24.233 1 1 1 1 C5 bmse000908 5 24 2 24.233 1 1 1 1 C13 bmse000908 5 24 2 24.233 1 1 1 1 C10 bmse000908 5 24 2 24.233 1 1 1 1 C12 bmse000908 5 24 2 24.233 1 1 1 1 C8 bmse000908 5 24 2 24.233 1 1 1 1 C4 bmse000908 5 24 2 24.233 1 1 1 1 C7 bmse000908 5 25 1 1.100 1 1 1 1 H52 bmse000908 5 25 1 1.100 1 1 1 1 H53 bmse000908 5 25 1 1.100 1 1 1 1 H48 bmse000908 5 25 1 1.100 1 1 1 1 H49 bmse000908 5 25 1 1.100 1 1 1 1 H42 bmse000908 5 25 1 1.100 1 1 1 1 H43 bmse000908 5 25 1 1.100 1 1 1 1 H40 bmse000908 5 25 1 1.100 1 1 1 1 H41 bmse000908 5 25 1 1.100 1 1 1 1 H56 bmse000908 5 25 1 1.100 1 1 1 1 H57 bmse000908 5 25 1 1.100 1 1 1 1 H50 bmse000908 5 25 1 1.100 1 1 1 1 H51 bmse000908 5 25 1 1.100 1 1 1 1 H54 bmse000908 5 25 1 1.100 1 1 1 1 H55 bmse000908 5 25 1 1.100 1 1 1 1 H46 bmse000908 5 25 1 1.100 1 1 1 1 H47 bmse000908 5 25 1 1.100 1 1 1 1 H38 bmse000908 5 25 1 1.100 1 1 1 1 H39 bmse000908 5 25 1 1.100 1 1 1 1 H44 bmse000908 5 25 1 1.100 1 1 1 1 H45 bmse000908 5 25 2 24.193 1 1 1 1 C11 bmse000908 5 25 2 24.193 1 1 1 1 C9 bmse000908 5 25 2 24.193 1 1 1 1 C6 bmse000908 5 25 2 24.193 1 1 1 1 C5 bmse000908 5 25 2 24.193 1 1 1 1 C13 bmse000908 5 25 2 24.193 1 1 1 1 C10 bmse000908 5 25 2 24.193 1 1 1 1 C12 bmse000908 5 25 2 24.193 1 1 1 1 C8 bmse000908 5 25 2 24.193 1 1 1 1 C4 bmse000908 5 25 2 24.193 1 1 1 1 C7 bmse000908 5 26 1 0.924 1 1 1 1 H32 bmse000908 5 26 1 0.924 1 1 1 1 H34 bmse000908 5 26 1 0.924 1 1 1 1 H33 bmse000908 5 26 2 23.322 1 1 1 1 C2 bmse000908 5 27 1 1.496 1 1 1 1 H52 bmse000908 5 27 1 1.496 1 1 1 1 H53 bmse000908 5 27 1 1.496 1 1 1 1 H48 bmse000908 5 27 1 1.496 1 1 1 1 H49 bmse000908 5 27 1 1.496 1 1 1 1 H42 bmse000908 5 27 1 1.496 1 1 1 1 H43 bmse000908 5 27 1 1.496 1 1 1 1 H40 bmse000908 5 27 1 1.496 1 1 1 1 H41 bmse000908 5 27 1 1.496 1 1 1 1 H56 bmse000908 5 27 1 1.496 1 1 1 1 H57 bmse000908 5 27 1 1.496 1 1 1 1 H50 bmse000908 5 27 1 1.496 1 1 1 1 H51 bmse000908 5 27 1 1.496 1 1 1 1 H54 bmse000908 5 27 1 1.496 1 1 1 1 H55 bmse000908 5 27 1 1.496 1 1 1 1 H46 bmse000908 5 27 1 1.496 1 1 1 1 H47 bmse000908 5 27 1 1.496 1 1 1 1 H38 bmse000908 5 27 1 1.496 1 1 1 1 H39 bmse000908 5 27 1 1.496 1 1 1 1 H44 bmse000908 5 27 1 1.496 1 1 1 1 H45 bmse000908 5 27 2 21.580 1 1 1 1 C11 bmse000908 5 27 2 21.580 1 1 1 1 C9 bmse000908 5 27 2 21.580 1 1 1 1 C6 bmse000908 5 27 2 21.580 1 1 1 1 C5 bmse000908 5 27 2 21.580 1 1 1 1 C13 bmse000908 5 27 2 21.580 1 1 1 1 C10 bmse000908 5 27 2 21.580 1 1 1 1 C12 bmse000908 5 27 2 21.580 1 1 1 1 C8 bmse000908 5 27 2 21.580 1 1 1 1 C4 bmse000908 5 27 2 21.580 1 1 1 1 C7 bmse000908 5 28 1 1.303 1 1 1 1 H52 bmse000908 5 28 1 1.303 1 1 1 1 H53 bmse000908 5 28 1 1.303 1 1 1 1 H48 bmse000908 5 28 1 1.303 1 1 1 1 H49 bmse000908 5 28 1 1.303 1 1 1 1 H42 bmse000908 5 28 1 1.303 1 1 1 1 H43 bmse000908 5 28 1 1.303 1 1 1 1 H40 bmse000908 5 28 1 1.303 1 1 1 1 H41 bmse000908 5 28 1 1.303 1 1 1 1 H56 bmse000908 5 28 1 1.303 1 1 1 1 H57 bmse000908 5 28 1 1.303 1 1 1 1 H50 bmse000908 5 28 1 1.303 1 1 1 1 H51 bmse000908 5 28 1 1.303 1 1 1 1 H54 bmse000908 5 28 1 1.303 1 1 1 1 H55 bmse000908 5 28 1 1.303 1 1 1 1 H46 bmse000908 5 28 1 1.303 1 1 1 1 H47 bmse000908 5 28 1 1.303 1 1 1 1 H38 bmse000908 5 28 1 1.303 1 1 1 1 H39 bmse000908 5 28 1 1.303 1 1 1 1 H44 bmse000908 5 28 1 1.303 1 1 1 1 H45 bmse000908 5 28 2 21.580 1 1 1 1 C11 bmse000908 5 28 2 21.580 1 1 1 1 C9 bmse000908 5 28 2 21.580 1 1 1 1 C6 bmse000908 5 28 2 21.580 1 1 1 1 C5 bmse000908 5 28 2 21.580 1 1 1 1 C13 bmse000908 5 28 2 21.580 1 1 1 1 C10 bmse000908 5 28 2 21.580 1 1 1 1 C12 bmse000908 5 28 2 21.580 1 1 1 1 C8 bmse000908 5 28 2 21.580 1 1 1 1 C4 bmse000908 5 28 2 21.580 1 1 1 1 C7 bmse000908 5 29 1 0.966 1 1 1 1 H30 bmse000908 5 29 1 0.966 1 1 1 1 H31 bmse000908 5 29 1 0.966 1 1 1 1 H29 bmse000908 5 29 2 18.610 1 1 1 1 C1 bmse000908 5 30 1 0.699 1 1 1 1 H35 bmse000908 5 30 1 0.699 1 1 1 1 H37 bmse000908 5 30 1 0.699 1 1 1 1 H36 bmse000908 5 30 2 12.394 1 1 1 1 C3 bmse000908 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000908 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000908 6 2 C 13 'Full C' 27916.7751765283 bmse000908 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000908 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000908 6 2 bmse000908 6 3 bmse000908 6 4 bmse000908 6 5 bmse000908 6 6 bmse000908 6 7 bmse000908 6 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 0.698 LR bmse000908 6 1 2 40.821 LR bmse000908 6 2 1 0.698 LR bmse000908 6 2 2 43.178 LR bmse000908 6 3 1 0.699 LR bmse000908 6 3 2 51.216 LR bmse000908 6 4 1 0.699 LR bmse000908 6 4 2 56.886 LR bmse000908 6 5 1 0.967 LR bmse000908 6 5 2 56.756 LR bmse000908 6 6 1 0.968 LR bmse000908 6 6 2 36.392 LR bmse000908 6 7 1 0.967 LR bmse000908 6 7 2 31.867 LR bmse000908 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 0.698 1 1 1 1 H35 bmse000908 6 1 1 0.698 1 1 1 1 H37 bmse000908 6 1 1 0.698 1 1 1 1 H36 bmse000908 6 1 2 40.821 1 1 1 1 C11 bmse000908 6 2 1 0.698 1 1 1 1 H35 bmse000908 6 2 1 0.698 1 1 1 1 H37 bmse000908 6 2 1 0.698 1 1 1 1 H36 bmse000908 6 2 2 43.178 1 1 1 1 C24 bmse000908 6 3 1 0.699 1 1 1 1 H35 bmse000908 6 3 1 0.699 1 1 1 1 H37 bmse000908 6 3 1 0.699 1 1 1 1 H36 bmse000908 6 3 2 51.216 1 1 1 1 C18 bmse000908 6 4 1 0.699 1 1 1 1 H35 bmse000908 6 4 1 0.699 1 1 1 1 H37 bmse000908 6 4 1 0.699 1 1 1 1 H36 bmse000908 6 4 2 56.886 1 1 1 1 C17 bmse000908 6 5 1 0.967 1 1 1 1 H30 bmse000908 6 5 1 0.967 1 1 1 1 H31 bmse000908 6 5 1 0.967 1 1 1 1 H29 bmse000908 6 5 2 56.756 1 1 1 1 C17 bmse000908 6 6 1 0.968 1 1 1 1 H30 bmse000908 6 6 1 0.968 1 1 1 1 H31 bmse000908 6 6 1 0.968 1 1 1 1 H29 bmse000908 6 6 2 36.392 1 1 1 1 C14 bmse000908 6 7 1 0.967 1 1 1 1 H30 bmse000908 6 7 1 0.967 1 1 1 1 H31 bmse000908 6 7 1 0.967 1 1 1 1 H29 bmse000908 6 7 2 31.867 1 1 1 1 C4 bmse000908 6 stop_ save_