data_bmse000927 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000927 _Entry.Title taurocholic_acid _Entry.Version_type update _Entry.Submission_date 2012-02-17 _Entry.Accession_date 2012-02-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-17 _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/BMSE000927 _Entry.BMRB_internal_directory_name taurocholic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000927 2 Mark Anderson E. bmse000927 3 John Markley L. bmse000927 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 bmse000927 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000927 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000927 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 bmse000927 '1H chemical shifts' 150 bmse000927 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-02-17 2012-02-17 original BMRB 'Original spectra from MMC' bmse000927 2 . . 2012-03-26 2012-02-17 update BMRB 'removed existing spectral peaks' bmse000927 3 . . 2012-03-26 2012-02-17 update BMRB 'Updating or adding transitions and assignments - again' bmse000927 4 . . 2012-07-24 2012-02-17 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000927 5 . . 2012-09-13 2012-02-17 update BMRB 'Added PubChem SID 144080928 to database loop' bmse000927 6 . . 2012-09-18 2012-02-17 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000927 7 . . 2012-10-17 2012-02-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000927 8 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000927 9 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000927 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000927 _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. bmse000927 1 2 T. Barrett T. ? bmse000927 1 3 D. Benson D. A. bmse000927 1 4 S. Bryant S. H. bmse000927 1 5 K. Canese K. ? bmse000927 1 6 V. Chetvenin V. ? bmse000927 1 7 D. Church D. M. bmse000927 1 8 M. DiCuccio M. ? bmse000927 1 9 R. Edgar R. ? bmse000927 1 10 S. Federhen S. ? bmse000927 1 11 L. Geer L. Y. bmse000927 1 12 W. Helmberg W. ? bmse000927 1 13 Y. Kapustin Y. ? bmse000927 1 14 D. Kenton D. L. bmse000927 1 15 O. Khovayko O. ? bmse000927 1 16 D. Lipman D. J. bmse000927 1 17 T. Madden T. L. bmse000927 1 18 D. Maglott D. R. bmse000927 1 19 J. Ostell J. ? bmse000927 1 20 K. Pruitt K. D. bmse000927 1 21 G. Schuler G. D. bmse000927 1 22 L. Schriml L. M. bmse000927 1 23 E. Sequeira E. ? bmse000927 1 24 S. Sherry S. T. bmse000927 1 25 K. Sirotkin K. ? bmse000927 1 26 A. Souvorov A. ? bmse000927 1 27 G. Starchenko G. ? bmse000927 1 28 T. Suzek T. O. bmse000927 1 29 R. Tatusov R. ? bmse000927 1 30 T. Tatusova T. A. bmse000927 1 31 L. Bagner L. ? bmse000927 1 32 E. Yaschenko E. ? bmse000927 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000927 _Assembly.ID 1 _Assembly.Name Taurocholic _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 'Taurocholic acid' 1 $Taurocholic-acid yes native no no bmse000927 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Taurocholic-acid _Entity.Sf_category entity _Entity.Sf_framecode Taurocholic-acid _Entity.Entry_ID bmse000927 _Entity.ID 1 _Entity.Name 'Taurocholic 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 bmse000927 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 bmse000927 _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 $Taurocholic-acid 'not applicable' bmse000927 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 bmse000927 _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 $Taurocholic-acid 'chemical synthesis' bmse000927 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 bmse000927 _Chem_comp.ID 1 _Chem_comp.Name 'Taurocholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000927 _Chem_comp.InChI_code InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C26 H45 N O7 S' _Chem_comp.Formula_weight 515.703 _Chem_comp.Formula_mono_iso_wt_nat 515.2916734944 _Chem_comp.Formula_mono_iso_wt_13C 541.3788992772 _Chem_comp.Formula_mono_iso_wt_15N 516.2887083876 _Chem_comp.Formula_mono_iso_wt_13C_15N 542.3759341704 _Chem_comp.Image_file_name bmse000927.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000927.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 'Taurocholic Acid' synonym bmse000927 1 'Taurocholate Sodium' synonym bmse000927 1 'Cholic acid taurine conjugate' synonym bmse000927 1 N-choloyltaurine synonym bmse000927 1 Cholyltaurine synonym bmse000927 1 'Cholaic acid' synonym bmse000927 1 '3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid 24-taurine' synonym bmse000927 1 TAUROCHOLATE synonym bmse000927 1 N-Choloyltaurine synonym bmse000927 1 Taurocholate synonym bmse000927 1 'Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-' synonym bmse000927 1 'cholic acid taurine conjugate' synonym bmse000927 1 '2-((3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid' synonym bmse000927 1 'ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-' synonym bmse000927 1 'Taurocholic acid sodium salt hydrate' synonym bmse000927 1 '2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid' synonym bmse000927 1 'Acidum cholatauricum' synonym bmse000927 1 'Sodium taurocholate hydrate' synonym bmse000927 1 'Taurine, N-choloyl-' synonym bmse000927 1 'Sodium Taurocholate' synonym bmse000927 1 '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine' synonym bmse000927 1 '3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide' synonym bmse000927 1 '2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid' synonym bmse000927 1 '2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid' synonym bmse000927 1 '2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid' synonym bmse000927 1 'Taurine Cholate' synonym bmse000927 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/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 ; INCHI na na bmse000927 1 InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHI ALATIS 3.003 bmse000927 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid ; PUBCHEM_IUPAC_NAME bmse000927 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000927 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000927 1 ; 2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000927 1 ; 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000927 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)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C bmse000927 1 isomeric ; C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C ; bmse000927 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 S35 S 14.0317 3.8023 1 bmse000927 1 O30 O 7.0628 0.3706 2 bmse000927 1 O29 O 7.9506 -4.1608 3 bmse000927 1 O28 O 2.5357 -4.1817 4 bmse000927 1 O31 O 12.1212 0.7445 5 bmse000927 1 O32 O 15.0102 4.0085 6 bmse000927 1 O33 O 13.8255 4.7808 7 bmse000927 1 O34 O 14.2379 2.8238 8 bmse000927 1 N27 N 11.7640 2.4393 9 bmse000927 1 C26 C 7.9288 -1.1294 10 bmse000927 1 C19 C 7.9288 -2.1294 11 bmse000927 1 C24 C 7.0628 -2.6294 12 bmse000927 1 C20 C 6.1968 -2.1294 13 bmse000927 1 C25 C 5.2868 -2.6362 14 bmse000927 1 C18 C 8.8750 -0.8247 15 bmse000927 1 C22 C 7.0628 -0.6294 16 bmse000927 1 C14 C 6.1968 -1.1294 17 bmse000927 1 C16 C 5.2787 -3.6778 18 bmse000927 1 C6 C 8.8750 -2.4341 19 bmse000927 1 C21 C 7.0789 -3.6709 20 bmse000927 1 C5 C 9.4586 -1.6294 21 bmse000927 1 C13 C 6.1808 -4.1986 22 bmse000927 1 C9 C 4.3599 -2.0722 23 bmse000927 1 C3 C 7.9288 -0.1294 24 bmse000927 1 C15 C 9.1857 0.1259 25 bmse000927 1 C12 C 4.3433 -4.2276 26 bmse000927 1 C2 C 5.2945 -1.6363 27 bmse000927 1 C8 C 3.4120 -2.6001 28 bmse000927 1 C17 C 3.4037 -3.6851 29 bmse000927 1 C4 C 10.1642 0.3321 30 bmse000927 1 C1 C 8.5179 0.8702 31 bmse000927 1 C7 C 10.4749 1.2826 32 bmse000927 1 C23 C 11.4534 1.4888 33 bmse000927 1 C10 C 12.7425 2.6456 34 bmse000927 1 C11 C 13.0532 3.5961 35 bmse000927 1 H71 H 8.0188 -2.9746 36 bmse000927 1 H75 H 7.8022 -3.0487 37 bmse000927 1 H72 H 6.9329 -1.7044 38 bmse000927 1 H70 H 9.7148 -0.6928 39 bmse000927 1 H74 H 7.5997 -0.3194 40 bmse000927 1 H65 H 5.9847 -0.5468 41 bmse000927 1 H66 H 5.5862 -1.2370 42 bmse000927 1 H68 H 5.2820 -4.5278 43 bmse000927 1 H49 H 8.6240 -3.0010 44 bmse000927 1 H50 H 9.4124 -2.7434 45 bmse000927 1 H73 H 7.6116 -3.3537 46 bmse000927 1 H47 H 9.9195 -2.0441 47 bmse000927 1 H48 H 9.9195 -1.2147 48 bmse000927 1 H63 H 5.7835 -4.6746 49 bmse000927 1 H64 H 6.5818 -4.6715 50 bmse000927 1 H55 H 4.7681 -1.6055 51 bmse000927 1 H56 H 3.9700 -1.5901 52 bmse000927 1 H44 H 8.5488 -0.1294 53 bmse000927 1 H42 H 7.9288 0.4906 54 bmse000927 1 H43 H 7.3088 -0.1294 55 bmse000927 1 H67 H 9.3783 0.7152 56 bmse000927 1 H61 H 3.9460 -4.7035 57 bmse000927 1 H62 H 4.7443 -4.7004 58 bmse000927 1 H39 H 5.9145 -1.6410 59 bmse000927 1 H41 H 5.2993 -1.0163 60 bmse000927 1 H40 H 4.6745 -1.6315 61 bmse000927 1 H53 H 3.2075 -2.0148 62 bmse000927 1 H54 H 2.8004 -2.7015 63 bmse000927 1 H69 H 3.4025 -4.3051 64 bmse000927 1 H79 H 6.5259 0.6806 65 bmse000927 1 H45 H 10.1848 -0.2876 66 bmse000927 1 H46 H 10.7780 0.2447 67 bmse000927 1 H78 H 7.9578 -4.7808 68 bmse000927 1 H36 H 8.9793 1.2842 69 bmse000927 1 H37 H 8.1038 1.3316 70 bmse000927 1 H38 H 8.0564 0.4561 71 bmse000927 1 H77 H 2.0000 -3.8696 72 bmse000927 1 H51 H 10.4543 1.9023 73 bmse000927 1 H52 H 9.8611 1.3700 74 bmse000927 1 H76 H 11.3500 2.9008 75 bmse000927 1 H57 H 12.7631 2.0259 76 bmse000927 1 H58 H 13.3564 2.5582 77 bmse000927 1 H59 H 13.0326 4.2157 78 bmse000927 1 H60 H 12.4394 3.6834 79 bmse000927 1 H80 H 15.2028 4.5978 80 bmse000927 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S35 S1 BMRB bmse000927 1 O30 O2 BMRB bmse000927 1 O29 O3 BMRB bmse000927 1 O28 O4 BMRB bmse000927 1 O31 O5 BMRB bmse000927 1 O32 O6 BMRB bmse000927 1 O33 O7 BMRB bmse000927 1 O34 O8 BMRB bmse000927 1 N27 N9 BMRB bmse000927 1 C26 C10 BMRB bmse000927 1 C19 C11 BMRB bmse000927 1 C24 C12 BMRB bmse000927 1 C20 C13 BMRB bmse000927 1 C25 C14 BMRB bmse000927 1 C18 C15 BMRB bmse000927 1 C22 C16 BMRB bmse000927 1 C14 C17 BMRB bmse000927 1 C16 C18 BMRB bmse000927 1 C6 C19 BMRB bmse000927 1 C21 C20 BMRB bmse000927 1 C5 C21 BMRB bmse000927 1 C13 C22 BMRB bmse000927 1 C9 C23 BMRB bmse000927 1 C3 C24 BMRB bmse000927 1 C15 C25 BMRB bmse000927 1 C12 C26 BMRB bmse000927 1 C2 C27 BMRB bmse000927 1 C8 C28 BMRB bmse000927 1 C17 C29 BMRB bmse000927 1 C4 C30 BMRB bmse000927 1 C1 C31 BMRB bmse000927 1 C7 C32 BMRB bmse000927 1 C23 C33 BMRB bmse000927 1 C10 C34 BMRB bmse000927 1 C11 C35 BMRB bmse000927 1 H71 H36 BMRB bmse000927 1 H75 H37 BMRB bmse000927 1 H72 H38 BMRB bmse000927 1 H70 H39 BMRB bmse000927 1 H74 H40 BMRB bmse000927 1 H65 H41 BMRB bmse000927 1 H66 H42 BMRB bmse000927 1 H68 H43 BMRB bmse000927 1 H49 H44 BMRB bmse000927 1 H50 H45 BMRB bmse000927 1 H73 H46 BMRB bmse000927 1 H47 H47 BMRB bmse000927 1 H48 H48 BMRB bmse000927 1 H63 H49 BMRB bmse000927 1 H64 H50 BMRB bmse000927 1 H55 H51 BMRB bmse000927 1 H56 H52 BMRB bmse000927 1 H44 H53 BMRB bmse000927 1 H42 H54 BMRB bmse000927 1 H43 H55 BMRB bmse000927 1 H67 H56 BMRB bmse000927 1 H61 H57 BMRB bmse000927 1 H62 H58 BMRB bmse000927 1 H39 H59 BMRB bmse000927 1 H41 H60 BMRB bmse000927 1 H40 H61 BMRB bmse000927 1 H53 H62 BMRB bmse000927 1 H54 H63 BMRB bmse000927 1 H69 H64 BMRB bmse000927 1 H79 H65 BMRB bmse000927 1 H45 H66 BMRB bmse000927 1 H46 H67 BMRB bmse000927 1 H78 H68 BMRB bmse000927 1 H36 H69 BMRB bmse000927 1 H37 H70 BMRB bmse000927 1 H38 H71 BMRB bmse000927 1 H77 H72 BMRB bmse000927 1 H51 H73 BMRB bmse000927 1 H52 H74 BMRB bmse000927 1 H76 H75 BMRB bmse000927 1 H57 H76 BMRB bmse000927 1 H58 H77 BMRB bmse000927 1 H59 H78 BMRB bmse000927 1 H60 H79 BMRB bmse000927 1 H80 H80 BMRB bmse000927 1 S35 S35 ALATIS bmse000927 1 O30 O30 ALATIS bmse000927 1 O29 O29 ALATIS bmse000927 1 O28 O28 ALATIS bmse000927 1 O31 O31 ALATIS bmse000927 1 O32 O32 ALATIS bmse000927 1 O33 O33 ALATIS bmse000927 1 O34 O34 ALATIS bmse000927 1 N27 N27 ALATIS bmse000927 1 C26 C26 ALATIS bmse000927 1 C19 C19 ALATIS bmse000927 1 C24 C24 ALATIS bmse000927 1 C20 C20 ALATIS bmse000927 1 C25 C25 ALATIS bmse000927 1 C18 C18 ALATIS bmse000927 1 C22 C22 ALATIS bmse000927 1 C14 C14 ALATIS bmse000927 1 C16 C16 ALATIS bmse000927 1 C6 C6 ALATIS bmse000927 1 C21 C21 ALATIS bmse000927 1 C5 C5 ALATIS bmse000927 1 C13 C13 ALATIS bmse000927 1 C9 C9 ALATIS bmse000927 1 C3 C3 ALATIS bmse000927 1 C15 C15 ALATIS bmse000927 1 C12 C12 ALATIS bmse000927 1 C2 C2 ALATIS bmse000927 1 C8 C8 ALATIS bmse000927 1 C17 C17 ALATIS bmse000927 1 C4 C4 ALATIS bmse000927 1 C1 C1 ALATIS bmse000927 1 C7 C7 ALATIS bmse000927 1 C23 C23 ALATIS bmse000927 1 C10 C10 ALATIS bmse000927 1 C11 C11 ALATIS bmse000927 1 H71 H71 ALATIS bmse000927 1 H75 H75 ALATIS bmse000927 1 H72 H72 ALATIS bmse000927 1 H70 H70 ALATIS bmse000927 1 H74 H74 ALATIS bmse000927 1 H65 H65 ALATIS bmse000927 1 H66 H66 ALATIS bmse000927 1 H68 H68 ALATIS bmse000927 1 H49 H49 ALATIS bmse000927 1 H50 H50 ALATIS bmse000927 1 H73 H73 ALATIS bmse000927 1 H47 H47 ALATIS bmse000927 1 H48 H48 ALATIS bmse000927 1 H63 H63 ALATIS bmse000927 1 H64 H64 ALATIS bmse000927 1 H55 H55 ALATIS bmse000927 1 H56 H56 ALATIS bmse000927 1 H44 H44 ALATIS bmse000927 1 H42 H42 ALATIS bmse000927 1 H43 H43 ALATIS bmse000927 1 H67 H67 ALATIS bmse000927 1 H61 H61 ALATIS bmse000927 1 H62 H62 ALATIS bmse000927 1 H39 H39 ALATIS bmse000927 1 H41 H41 ALATIS bmse000927 1 H40 H40 ALATIS bmse000927 1 H53 H53 ALATIS bmse000927 1 H54 H54 ALATIS bmse000927 1 H69 H69 ALATIS bmse000927 1 H79 H79 ALATIS bmse000927 1 H45 H45 ALATIS bmse000927 1 H46 H46 ALATIS bmse000927 1 H78 H78 ALATIS bmse000927 1 H36 H36 ALATIS bmse000927 1 H37 H37 ALATIS bmse000927 1 H38 H38 ALATIS bmse000927 1 H77 H77 ALATIS bmse000927 1 H51 H51 ALATIS bmse000927 1 H52 H52 ALATIS bmse000927 1 H76 H76 ALATIS bmse000927 1 H57 H57 ALATIS bmse000927 1 H58 H58 ALATIS bmse000927 1 H59 H59 ALATIS bmse000927 1 H60 H60 ALATIS bmse000927 1 H80 H80 ALATIS bmse000927 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 S35 O32 bmse000927 1 2 covalent DOUB S35 O33 bmse000927 1 3 covalent DOUB S35 O34 bmse000927 1 4 covalent SING S35 C11 bmse000927 1 5 covalent SING C22 O30 bmse000927 1 6 covalent SING O30 H79 bmse000927 1 7 covalent SING C21 O29 bmse000927 1 8 covalent SING O29 H78 bmse000927 1 9 covalent SING C17 O28 bmse000927 1 10 covalent SING O28 H77 bmse000927 1 11 covalent DOUB O31 C23 bmse000927 1 12 covalent SING O32 H80 bmse000927 1 13 covalent SING N27 C23 bmse000927 1 14 covalent SING N27 C10 bmse000927 1 15 covalent SING N27 H76 bmse000927 1 16 covalent SING C26 C19 bmse000927 1 17 covalent SING C26 C18 bmse000927 1 18 covalent SING C26 C22 bmse000927 1 19 covalent SING C26 C3 bmse000927 1 20 covalent SING C19 C24 bmse000927 1 21 covalent SING C19 C6 bmse000927 1 22 covalent SING C19 H71 bmse000927 1 23 covalent SING C24 C20 bmse000927 1 24 covalent SING C24 C21 bmse000927 1 25 covalent SING C24 H75 bmse000927 1 26 covalent SING C20 C25 bmse000927 1 27 covalent SING C20 C14 bmse000927 1 28 covalent SING C20 H72 bmse000927 1 29 covalent SING C25 C16 bmse000927 1 30 covalent SING C25 C9 bmse000927 1 31 covalent SING C25 C2 bmse000927 1 32 covalent SING C18 C5 bmse000927 1 33 covalent SING C18 C15 bmse000927 1 34 covalent SING C18 H70 bmse000927 1 35 covalent SING C22 C14 bmse000927 1 36 covalent SING C22 H74 bmse000927 1 37 covalent SING C14 H65 bmse000927 1 38 covalent SING C14 H66 bmse000927 1 39 covalent SING C16 C13 bmse000927 1 40 covalent SING C16 C12 bmse000927 1 41 covalent SING C16 H68 bmse000927 1 42 covalent SING C6 C5 bmse000927 1 43 covalent SING C6 H49 bmse000927 1 44 covalent SING C6 H50 bmse000927 1 45 covalent SING C21 C13 bmse000927 1 46 covalent SING C21 H73 bmse000927 1 47 covalent SING C5 H47 bmse000927 1 48 covalent SING C5 H48 bmse000927 1 49 covalent SING C13 H63 bmse000927 1 50 covalent SING C13 H64 bmse000927 1 51 covalent SING C9 C8 bmse000927 1 52 covalent SING C9 H55 bmse000927 1 53 covalent SING C9 H56 bmse000927 1 54 covalent SING C3 H44 bmse000927 1 55 covalent SING C3 H42 bmse000927 1 56 covalent SING C3 H43 bmse000927 1 57 covalent SING C15 C4 bmse000927 1 58 covalent SING C15 C1 bmse000927 1 59 covalent SING C15 H67 bmse000927 1 60 covalent SING C12 C17 bmse000927 1 61 covalent SING C12 H61 bmse000927 1 62 covalent SING C12 H62 bmse000927 1 63 covalent SING C2 H39 bmse000927 1 64 covalent SING C2 H41 bmse000927 1 65 covalent SING C2 H40 bmse000927 1 66 covalent SING C8 C17 bmse000927 1 67 covalent SING C8 H53 bmse000927 1 68 covalent SING C8 H54 bmse000927 1 69 covalent SING C17 H69 bmse000927 1 70 covalent SING C4 C7 bmse000927 1 71 covalent SING C4 H45 bmse000927 1 72 covalent SING C4 H46 bmse000927 1 73 covalent SING C1 H36 bmse000927 1 74 covalent SING C1 H37 bmse000927 1 75 covalent SING C1 H38 bmse000927 1 76 covalent SING C7 C23 bmse000927 1 77 covalent SING C7 H51 bmse000927 1 78 covalent SING C7 H52 bmse000927 1 79 covalent SING C10 C11 bmse000927 1 80 covalent SING C10 H57 bmse000927 1 81 covalent SING C10 H58 bmse000927 1 82 covalent SING C11 H59 bmse000927 1 83 covalent SING C11 H60 bmse000927 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 144080928 sid 'Taurocholic acid' 'matching entry' bmse000927 1 yes PubChem 6675 cid 'Taurocholic acid' 'matching entry' bmse000927 1 yes CAS 345909-26-4 ? 'Taurocholic acid' 'matching entry' bmse000927 1 yes PubChem 24900186 sid 'Taurocholic acid' 'matching entry' bmse000927 1 yes MMCD cq_02867 ? 'Taurocholic acid' 'matching entry' bmse000927 1 yes 'MDL number' MFCD00150819 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no PubChem 50065243 sid 'Taurocholic acid' 'matching entry' bmse000927 1 no PubChem 29225628 sid 'Taurocholic acid' 'matching entry' bmse000927 1 no PubChem 14717827 sid 'Taurocholic acid' 'matching entry' bmse000927 1 no PubChem 841389 sid 'Taurocholic acid' 'matching entry' bmse000927 1 no PubChem 103512877 sid 'Taurocholic acid' 'matching entry' bmse000927 1 no 'CAS Registry' 81-24-3 'registry number' 'Taurocholic acid' 'matching entry' bmse000927 1 no Sigma-Aldrich T4009_SIGMA ? 'Taurocholic acid' 'matching entry' bmse000927 1 no ChEBI CHEBI:28865 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no LeadScope LS-177599 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no HSDB 832 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no ChEMBL CHEMBL224867 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no ChemSpider 6423 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no BIND 582 ? 'Taurocholic acid' 'matching entry' bmse000927 1 no EINECS 201-336-2 ? 'Taurocholic acid' 'matching entry' bmse000927 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 bmse000927 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000927 _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 'Taurocholic acid' 'natural abundance' 1 $Taurocholic-acid Solute 54 mM sigma/aldrich 'Taurocholic acid sodium salt hydrate' bmse000927 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000927 1 3 TMS ? ? ? Reference 270 uM ? ? bmse000927 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 bmse000927 _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 bmse000927 1 temperature 298 K bmse000927 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000927 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000927 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000927 1 Processing bmse000927 1 'Data analysis' bmse000927 1 'Peak picking' bmse000927 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 bmse000927 _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 bmse000927 _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 bmse000927 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000927 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' bmse000927 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000927 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000927 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000927 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000927 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000927 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000927 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000927 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000927 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000927 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000927 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000927 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000927 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000927 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000927 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000927 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000927 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000927 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000927 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000927 1 8 02.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000927 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000927 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000927 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000927 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 bmse000927 _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 bmse000927 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000927 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 bmse000927 _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 bmse000927 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000927 1 3 '1D 13C' 1 $sample_1 bmse000927 1 4 '1D DEPT90' 1 $sample_1 bmse000927 1 5 '1D DEPT135' 1 $sample_1 bmse000927 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000927 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000927 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000927 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000927 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 bmse000927 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C26 C 13 45.609 4 C10 bmse000927 1 2 1 1 1 C26 C 13 34.270 4 C10 bmse000927 1 3 1 1 1 C19 C 13 41.400 4 C11 bmse000927 1 4 1 1 1 C19 C 13 41.22 4 C11 bmse000927 1 5 1 1 1 C19 C 13 26.072 4 C11 bmse000927 1 6 1 1 1 C24 C 13 41.400 4 C12 bmse000927 1 7 1 1 1 C24 C 13 41.22 4 C12 bmse000927 1 8 1 1 1 C24 C 13 26.072 4 C12 bmse000927 1 9 1 1 1 C20 C 13 41.400 4 C13 bmse000927 1 10 1 1 1 C20 C 13 41.22 4 C13 bmse000927 1 11 1 1 1 C20 C 13 26.072 4 C13 bmse000927 1 12 1 1 1 C25 C 13 45.609 4 C14 bmse000927 1 13 1 1 1 C25 C 13 34.270 4 C14 bmse000927 1 14 1 1 1 C18 C 13 45.969 1 C15 bmse000927 1 15 1 1 1 C22 C 13 70.859 1 C16 bmse000927 1 16 1 1 1 C14 C 13 35.194 4 C17 bmse000927 1 17 1 1 1 C14 C 13 34.747 4 C17 bmse000927 1 18 1 1 1 C14 C 13 32.570 4 C17 bmse000927 1 19 1 1 1 C14 C 13 30.274 4 C17 bmse000927 1 20 1 1 1 C14 C 13 28.422 4 C17 bmse000927 1 21 1 1 1 C14 C 13 27.188 4 C17 bmse000927 1 22 1 1 1 C14 C 13 22.698 4 C17 bmse000927 1 23 1 1 1 C16 C 13 41.400 4 C18 bmse000927 1 24 1 1 1 C16 C 13 41.22 4 C18 bmse000927 1 25 1 1 1 C16 C 13 26.072 4 C18 bmse000927 1 26 1 1 1 C6 C 13 35.194 4 C19 bmse000927 1 27 1 1 1 C6 C 13 34.747 4 C19 bmse000927 1 28 1 1 1 C6 C 13 32.570 4 C19 bmse000927 1 29 1 1 1 C6 C 13 30.274 4 C19 bmse000927 1 30 1 1 1 C6 C 13 28.422 4 C19 bmse000927 1 31 1 1 1 C6 C 13 27.188 4 C19 bmse000927 1 32 1 1 1 C6 C 13 22.698 4 C19 bmse000927 1 33 1 1 1 C21 C 13 66.112 1 C20 bmse000927 1 34 1 1 1 C5 C 13 35.194 4 C21 bmse000927 1 35 1 1 1 C5 C 13 34.747 4 C21 bmse000927 1 36 1 1 1 C5 C 13 32.570 4 C21 bmse000927 1 37 1 1 1 C5 C 13 30.274 4 C21 bmse000927 1 38 1 1 1 C5 C 13 28.422 4 C21 bmse000927 1 39 1 1 1 C5 C 13 27.188 4 C21 bmse000927 1 40 1 1 1 C5 C 13 22.698 4 C21 bmse000927 1 41 1 1 1 C13 C 13 35.194 4 C22 bmse000927 1 42 1 1 1 C13 C 13 34.747 4 C22 bmse000927 1 43 1 1 1 C13 C 13 32.570 4 C22 bmse000927 1 44 1 1 1 C13 C 13 30.274 4 C22 bmse000927 1 45 1 1 1 C13 C 13 28.422 4 C22 bmse000927 1 46 1 1 1 C13 C 13 27.188 4 C22 bmse000927 1 47 1 1 1 C13 C 13 22.698 4 C22 bmse000927 1 48 1 1 1 C9 C 13 35.194 4 C23 bmse000927 1 49 1 1 1 C9 C 13 34.747 4 C23 bmse000927 1 50 1 1 1 C9 C 13 32.570 4 C23 bmse000927 1 51 1 1 1 C9 C 13 30.274 4 C23 bmse000927 1 52 1 1 1 C9 C 13 28.422 4 C23 bmse000927 1 53 1 1 1 C9 C 13 27.188 4 C23 bmse000927 1 54 1 1 1 C9 C 13 22.698 4 C23 bmse000927 1 55 1 1 1 C3 C 13 12.236 1 C24 bmse000927 1 56 1 1 1 C15 C 13 35.043 1 C25 bmse000927 1 57 1 1 1 C12 C 13 35.194 4 C26 bmse000927 1 58 1 1 1 C12 C 13 34.747 4 C26 bmse000927 1 59 1 1 1 C12 C 13 32.570 4 C26 bmse000927 1 60 1 1 1 C12 C 13 30.274 4 C26 bmse000927 1 61 1 1 1 C12 C 13 28.422 4 C26 bmse000927 1 62 1 1 1 C12 C 13 27.188 4 C26 bmse000927 1 63 1 1 1 C12 C 13 22.698 4 C26 bmse000927 1 64 1 1 1 C2 C 13 22.518 1 C27 bmse000927 1 65 1 1 1 C8 C 13 35.194 4 C28 bmse000927 1 66 1 1 1 C8 C 13 34.747 4 C28 bmse000927 1 67 1 1 1 C8 C 13 32.570 4 C28 bmse000927 1 68 1 1 1 C8 C 13 30.274 4 C28 bmse000927 1 69 1 1 1 C8 C 13 28.422 4 C28 bmse000927 1 70 1 1 1 C8 C 13 27.188 4 C28 bmse000927 1 71 1 1 1 C8 C 13 22.698 4 C28 bmse000927 1 72 1 1 1 C17 C 13 70.316 1 C29 bmse000927 1 73 1 1 1 C4 C 13 31.483 1 C30 bmse000927 1 74 1 1 1 C1 C 13 16.983 1 C31 bmse000927 1 75 1 1 1 C7 C 13 35.194 4 C32 bmse000927 1 76 1 1 1 C7 C 13 34.747 4 C32 bmse000927 1 77 1 1 1 C7 C 13 32.570 4 C32 bmse000927 1 78 1 1 1 C7 C 13 30.274 4 C32 bmse000927 1 79 1 1 1 C7 C 13 28.422 4 C32 bmse000927 1 80 1 1 1 C7 C 13 27.188 4 C32 bmse000927 1 81 1 1 1 C7 C 13 22.698 4 C32 bmse000927 1 82 1 1 1 C23 C 13 172.078 1 C33 bmse000927 1 83 1 1 1 C10 C 13 35.319 1 C34 bmse000927 1 84 1 1 1 C11 C 13 50.485 1 C35 bmse000927 1 85 1 1 1 H71 H 1 2.140 4 H36 bmse000927 1 86 1 1 1 H71 H 1 1.947 4 H36 bmse000927 1 87 1 1 1 H75 H 1 2.140 4 H37 bmse000927 1 88 1 1 1 H75 H 1 1.947 4 H37 bmse000927 1 89 1 1 1 H72 H 1 2.140 4 H38 bmse000927 1 90 1 1 1 H72 H 1 1.947 4 H38 bmse000927 1 91 1 1 1 H70 H 1 2.216 4 H39 bmse000927 1 92 1 1 1 H70 H 1 1.627 4 H39 bmse000927 1 93 1 1 1 H70 H 1 0.956 4 H39 bmse000927 1 94 1 1 1 H70 H 1 0.848 4 H39 bmse000927 1 95 1 1 1 H70 H 1 1.305 4 H39 bmse000927 1 96 1 1 1 H70 H 1 2.059 4 H39 bmse000927 1 97 1 1 1 H70 H 1 1.768 4 H39 bmse000927 1 98 1 1 1 H74 H 1 3.779 1 H40 bmse000927 1 99 1 1 1 H65 H 1 2.216 4 H41 bmse000927 1 100 1 1 1 H65 H 1 1.627 4 H41 bmse000927 1 101 1 1 1 H65 H 1 0.956 4 H41 bmse000927 1 102 1 1 1 H65 H 1 0.848 4 H41 bmse000927 1 103 1 1 1 H65 H 1 1.305 4 H41 bmse000927 1 104 1 1 1 H65 H 1 2.059 4 H41 bmse000927 1 105 1 1 1 H65 H 1 1.768 4 H41 bmse000927 1 106 1 1 1 H65 H 1 1.947 4 H41 bmse000927 1 107 1 1 1 H66 H 1 2.216 4 H42 bmse000927 1 108 1 1 1 H66 H 1 1.627 4 H42 bmse000927 1 109 1 1 1 H66 H 1 0.956 4 H42 bmse000927 1 110 1 1 1 H66 H 1 0.848 4 H42 bmse000927 1 111 1 1 1 H66 H 1 1.305 4 H42 bmse000927 1 112 1 1 1 H66 H 1 2.059 4 H42 bmse000927 1 113 1 1 1 H66 H 1 1.768 4 H42 bmse000927 1 114 1 1 1 H66 H 1 1.947 4 H42 bmse000927 1 115 1 1 1 H68 H 1 2.140 4 H43 bmse000927 1 116 1 1 1 H68 H 1 1.947 4 H43 bmse000927 1 117 1 1 1 H49 H 1 2.216 4 H44 bmse000927 1 118 1 1 1 H49 H 1 1.627 4 H44 bmse000927 1 119 1 1 1 H49 H 1 0.956 4 H44 bmse000927 1 120 1 1 1 H49 H 1 0.848 4 H44 bmse000927 1 121 1 1 1 H49 H 1 1.305 4 H44 bmse000927 1 122 1 1 1 H49 H 1 2.059 4 H44 bmse000927 1 123 1 1 1 H49 H 1 1.768 4 H44 bmse000927 1 124 1 1 1 H49 H 1 1.947 4 H44 bmse000927 1 125 1 1 1 H50 H 1 2.216 4 H45 bmse000927 1 126 1 1 1 H50 H 1 1.627 4 H45 bmse000927 1 127 1 1 1 H50 H 1 0.956 4 H45 bmse000927 1 128 1 1 1 H50 H 1 0.848 4 H45 bmse000927 1 129 1 1 1 H50 H 1 1.305 4 H45 bmse000927 1 130 1 1 1 H50 H 1 2.059 4 H45 bmse000927 1 131 1 1 1 H50 H 1 1.768 4 H45 bmse000927 1 132 1 1 1 H50 H 1 1.947 4 H45 bmse000927 1 133 1 1 1 H73 H 1 3.610 1 H46 bmse000927 1 134 1 1 1 H47 H 1 2.216 4 H47 bmse000927 1 135 1 1 1 H47 H 1 1.627 4 H47 bmse000927 1 136 1 1 1 H47 H 1 0.956 4 H47 bmse000927 1 137 1 1 1 H47 H 1 0.848 4 H47 bmse000927 1 138 1 1 1 H47 H 1 1.305 4 H47 bmse000927 1 139 1 1 1 H47 H 1 2.059 4 H47 bmse000927 1 140 1 1 1 H47 H 1 1.768 4 H47 bmse000927 1 141 1 1 1 H47 H 1 1.947 4 H47 bmse000927 1 142 1 1 1 H48 H 1 2.216 4 H48 bmse000927 1 143 1 1 1 H48 H 1 1.627 4 H48 bmse000927 1 144 1 1 1 H48 H 1 0.956 4 H48 bmse000927 1 145 1 1 1 H48 H 1 0.848 4 H48 bmse000927 1 146 1 1 1 H48 H 1 1.305 4 H48 bmse000927 1 147 1 1 1 H48 H 1 2.059 4 H48 bmse000927 1 148 1 1 1 H48 H 1 1.768 4 H48 bmse000927 1 149 1 1 1 H48 H 1 1.947 4 H48 bmse000927 1 150 1 1 1 H63 H 1 2.216 4 H49 bmse000927 1 151 1 1 1 H63 H 1 1.627 4 H49 bmse000927 1 152 1 1 1 H63 H 1 0.956 4 H49 bmse000927 1 153 1 1 1 H63 H 1 0.848 4 H49 bmse000927 1 154 1 1 1 H63 H 1 1.305 4 H49 bmse000927 1 155 1 1 1 H63 H 1 2.059 4 H49 bmse000927 1 156 1 1 1 H63 H 1 1.768 4 H49 bmse000927 1 157 1 1 1 H63 H 1 1.947 4 H49 bmse000927 1 158 1 1 1 H64 H 1 2.216 4 H50 bmse000927 1 159 1 1 1 H64 H 1 1.627 4 H50 bmse000927 1 160 1 1 1 H64 H 1 0.956 4 H50 bmse000927 1 161 1 1 1 H64 H 1 0.848 4 H50 bmse000927 1 162 1 1 1 H64 H 1 1.305 4 H50 bmse000927 1 163 1 1 1 H64 H 1 2.059 4 H50 bmse000927 1 164 1 1 1 H64 H 1 1.768 4 H50 bmse000927 1 165 1 1 1 H64 H 1 1.947 4 H50 bmse000927 1 166 1 1 1 H55 H 1 2.216 4 H51 bmse000927 1 167 1 1 1 H55 H 1 1.627 4 H51 bmse000927 1 168 1 1 1 H55 H 1 0.956 4 H51 bmse000927 1 169 1 1 1 H55 H 1 0.848 4 H51 bmse000927 1 170 1 1 1 H55 H 1 1.305 4 H51 bmse000927 1 171 1 1 1 H55 H 1 2.059 4 H51 bmse000927 1 172 1 1 1 H55 H 1 1.768 4 H51 bmse000927 1 173 1 1 1 H55 H 1 1.947 4 H51 bmse000927 1 174 1 1 1 H56 H 1 2.216 4 H52 bmse000927 1 175 1 1 1 H56 H 1 1.627 4 H52 bmse000927 1 176 1 1 1 H56 H 1 0.956 4 H52 bmse000927 1 177 1 1 1 H56 H 1 0.848 4 H52 bmse000927 1 178 1 1 1 H56 H 1 1.305 4 H52 bmse000927 1 179 1 1 1 H56 H 1 2.059 4 H52 bmse000927 1 180 1 1 1 H56 H 1 1.768 4 H52 bmse000927 1 181 1 1 1 H56 H 1 1.947 4 H52 bmse000927 1 182 1 1 1 H44 H 1 0.580 1 H53 bmse000927 1 183 1 1 1 H42 H 1 0.580 1 H54 bmse000927 1 184 1 1 1 H43 H 1 0.580 1 H55 bmse000927 1 185 1 1 1 H67 H 1 2.216 4 H56 bmse000927 1 186 1 1 1 H67 H 1 1.627 4 H56 bmse000927 1 187 1 1 1 H67 H 1 0.956 4 H56 bmse000927 1 188 1 1 1 H67 H 1 0.848 4 H56 bmse000927 1 189 1 1 1 H67 H 1 1.305 4 H56 bmse000927 1 190 1 1 1 H67 H 1 2.059 4 H56 bmse000927 1 191 1 1 1 H67 H 1 1.768 4 H56 bmse000927 1 192 1 1 1 H61 H 1 2.216 4 H57 bmse000927 1 193 1 1 1 H61 H 1 1.627 4 H57 bmse000927 1 194 1 1 1 H61 H 1 0.956 4 H57 bmse000927 1 195 1 1 1 H61 H 1 0.848 4 H57 bmse000927 1 196 1 1 1 H61 H 1 1.305 4 H57 bmse000927 1 197 1 1 1 H61 H 1 2.059 4 H57 bmse000927 1 198 1 1 1 H61 H 1 1.768 4 H57 bmse000927 1 199 1 1 1 H61 H 1 1.947 4 H57 bmse000927 1 200 1 1 1 H62 H 1 2.216 4 H58 bmse000927 1 201 1 1 1 H62 H 1 1.627 4 H58 bmse000927 1 202 1 1 1 H62 H 1 0.956 4 H58 bmse000927 1 203 1 1 1 H62 H 1 0.848 4 H58 bmse000927 1 204 1 1 1 H62 H 1 1.305 4 H58 bmse000927 1 205 1 1 1 H62 H 1 2.059 4 H58 bmse000927 1 206 1 1 1 H62 H 1 1.768 4 H58 bmse000927 1 207 1 1 1 H62 H 1 1.947 4 H58 bmse000927 1 208 1 1 1 H39 H 1 0.808 1 H59 bmse000927 1 209 1 1 1 H41 H 1 0.808 1 H60 bmse000927 1 210 1 1 1 H40 H 1 0.808 1 H61 bmse000927 1 211 1 1 1 H53 H 1 2.216 4 H62 bmse000927 1 212 1 1 1 H53 H 1 1.627 4 H62 bmse000927 1 213 1 1 1 H53 H 1 0.956 4 H62 bmse000927 1 214 1 1 1 H53 H 1 0.848 4 H62 bmse000927 1 215 1 1 1 H53 H 1 1.305 4 H62 bmse000927 1 216 1 1 1 H53 H 1 2.059 4 H62 bmse000927 1 217 1 1 1 H53 H 1 1.768 4 H62 bmse000927 1 218 1 1 1 H53 H 1 1.947 4 H62 bmse000927 1 219 1 1 1 H54 H 1 2.216 4 H63 bmse000927 1 220 1 1 1 H54 H 1 1.627 4 H63 bmse000927 1 221 1 1 1 H54 H 1 0.956 4 H63 bmse000927 1 222 1 1 1 H54 H 1 0.848 4 H63 bmse000927 1 223 1 1 1 H54 H 1 1.305 4 H63 bmse000927 1 224 1 1 1 H54 H 1 2.059 4 H63 bmse000927 1 225 1 1 1 H54 H 1 1.768 4 H63 bmse000927 1 226 1 1 1 H54 H 1 1.947 4 H63 bmse000927 1 227 1 1 1 H69 H 1 3.178 1 H64 bmse000927 1 228 1 1 1 H36 H 1 0.916 1 H69 bmse000927 1 229 1 1 1 H37 H 1 0.916 1 H70 bmse000927 1 230 1 1 1 H38 H 1 0.916 1 H71 bmse000927 1 231 1 1 1 H57 H 1 3.275 1 H76 bmse000927 1 232 1 1 1 H58 H 1 3.275 1 H77 bmse000927 1 233 1 1 1 H59 H 1 2.522 1 H78 bmse000927 1 234 1 1 1 H60 H 1 2.522 1 H79 bmse000927 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000927 1 1 12 bmse000927 1 2 2 bmse000927 1 2 13 bmse000927 1 3 3 bmse000927 1 3 6 bmse000927 1 3 9 bmse000927 1 3 23 bmse000927 1 4 4 bmse000927 1 4 7 bmse000927 1 4 10 bmse000927 1 4 24 bmse000927 1 5 5 bmse000927 1 5 8 bmse000927 1 5 11 bmse000927 1 5 25 bmse000927 1 6 16 bmse000927 1 6 26 bmse000927 1 6 34 bmse000927 1 6 41 bmse000927 1 6 48 bmse000927 1 6 57 bmse000927 1 6 65 bmse000927 1 6 75 bmse000927 1 7 17 bmse000927 1 7 27 bmse000927 1 7 35 bmse000927 1 7 42 bmse000927 1 7 49 bmse000927 1 7 58 bmse000927 1 7 66 bmse000927 1 7 76 bmse000927 1 8 18 bmse000927 1 8 28 bmse000927 1 8 36 bmse000927 1 8 43 bmse000927 1 8 50 bmse000927 1 8 59 bmse000927 1 8 67 bmse000927 1 8 77 bmse000927 1 9 19 bmse000927 1 9 29 bmse000927 1 9 37 bmse000927 1 9 44 bmse000927 1 9 51 bmse000927 1 9 60 bmse000927 1 9 68 bmse000927 1 9 78 bmse000927 1 10 20 bmse000927 1 10 30 bmse000927 1 10 38 bmse000927 1 10 45 bmse000927 1 10 52 bmse000927 1 10 61 bmse000927 1 10 69 bmse000927 1 10 79 bmse000927 1 11 21 bmse000927 1 11 31 bmse000927 1 11 39 bmse000927 1 11 46 bmse000927 1 11 53 bmse000927 1 11 62 bmse000927 1 11 70 bmse000927 1 11 80 bmse000927 1 12 22 bmse000927 1 12 32 bmse000927 1 12 40 bmse000927 1 12 47 bmse000927 1 12 54 bmse000927 1 12 63 bmse000927 1 12 71 bmse000927 1 12 81 bmse000927 1 13 85 bmse000927 1 13 87 bmse000927 1 13 89 bmse000927 1 13 115 bmse000927 1 14 86 bmse000927 1 14 88 bmse000927 1 14 90 bmse000927 1 14 106 bmse000927 1 14 114 bmse000927 1 14 116 bmse000927 1 14 124 bmse000927 1 14 132 bmse000927 1 14 141 bmse000927 1 14 149 bmse000927 1 14 157 bmse000927 1 14 165 bmse000927 1 14 173 bmse000927 1 14 181 bmse000927 1 14 199 bmse000927 1 14 207 bmse000927 1 14 218 bmse000927 1 14 226 bmse000927 1 15 91 bmse000927 1 15 99 bmse000927 1 15 107 bmse000927 1 15 117 bmse000927 1 15 125 bmse000927 1 15 134 bmse000927 1 15 142 bmse000927 1 15 150 bmse000927 1 15 158 bmse000927 1 15 166 bmse000927 1 15 174 bmse000927 1 15 185 bmse000927 1 15 192 bmse000927 1 15 200 bmse000927 1 15 211 bmse000927 1 15 219 bmse000927 1 16 92 bmse000927 1 16 100 bmse000927 1 16 108 bmse000927 1 16 118 bmse000927 1 16 126 bmse000927 1 16 135 bmse000927 1 16 143 bmse000927 1 16 151 bmse000927 1 16 159 bmse000927 1 16 167 bmse000927 1 16 175 bmse000927 1 16 186 bmse000927 1 16 193 bmse000927 1 16 201 bmse000927 1 16 212 bmse000927 1 16 220 bmse000927 1 17 93 bmse000927 1 17 101 bmse000927 1 17 109 bmse000927 1 17 119 bmse000927 1 17 127 bmse000927 1 17 136 bmse000927 1 17 144 bmse000927 1 17 152 bmse000927 1 17 160 bmse000927 1 17 168 bmse000927 1 17 176 bmse000927 1 17 187 bmse000927 1 17 194 bmse000927 1 17 202 bmse000927 1 17 213 bmse000927 1 17 221 bmse000927 1 18 94 bmse000927 1 18 102 bmse000927 1 18 110 bmse000927 1 18 120 bmse000927 1 18 128 bmse000927 1 18 137 bmse000927 1 18 145 bmse000927 1 18 153 bmse000927 1 18 161 bmse000927 1 18 169 bmse000927 1 18 177 bmse000927 1 18 188 bmse000927 1 18 195 bmse000927 1 18 203 bmse000927 1 18 214 bmse000927 1 18 222 bmse000927 1 19 95 bmse000927 1 19 103 bmse000927 1 19 111 bmse000927 1 19 121 bmse000927 1 19 129 bmse000927 1 19 138 bmse000927 1 19 146 bmse000927 1 19 154 bmse000927 1 19 162 bmse000927 1 19 170 bmse000927 1 19 178 bmse000927 1 19 189 bmse000927 1 19 196 bmse000927 1 19 204 bmse000927 1 19 215 bmse000927 1 19 223 bmse000927 1 20 96 bmse000927 1 20 104 bmse000927 1 20 112 bmse000927 1 20 122 bmse000927 1 20 130 bmse000927 1 20 139 bmse000927 1 20 147 bmse000927 1 20 155 bmse000927 1 20 163 bmse000927 1 20 171 bmse000927 1 20 179 bmse000927 1 20 190 bmse000927 1 20 197 bmse000927 1 20 205 bmse000927 1 20 216 bmse000927 1 20 224 bmse000927 1 21 97 bmse000927 1 21 105 bmse000927 1 21 113 bmse000927 1 21 123 bmse000927 1 21 131 bmse000927 1 21 140 bmse000927 1 21 148 bmse000927 1 21 156 bmse000927 1 21 164 bmse000927 1 21 172 bmse000927 1 21 180 bmse000927 1 21 191 bmse000927 1 21 198 bmse000927 1 21 206 bmse000927 1 21 217 bmse000927 1 21 225 bmse000927 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 bmse000927 _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 bmse000927 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 bmse000927 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000927 1 2 bmse000927 1 3 bmse000927 1 4 bmse000927 1 5 bmse000927 1 6 bmse000927 1 7 bmse000927 1 8 bmse000927 1 9 bmse000927 1 10 bmse000927 1 11 bmse000927 1 12 bmse000927 1 13 bmse000927 1 14 bmse000927 1 15 bmse000927 1 16 bmse000927 1 17 bmse000927 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 bmse000927 1 2 1 0.5 integration bmse000927 1 3 2 0.5 integration bmse000927 1 4 1 0.5 integration bmse000927 1 5 2 0.5 integration bmse000927 1 6 1 0.5 integration bmse000927 1 7 1 0.5 integration bmse000927 1 8 1 0.5 integration bmse000927 1 9 2 0.5 integration bmse000927 1 10 3 0.5 integration bmse000927 1 11 3 0.5 integration bmse000927 1 12 10 0.5 integration bmse000927 1 13 1 0.5 integration bmse000927 1 14 3 0.5 integration bmse000927 1 15 1 0.5 integration bmse000927 1 16 3 0.5 integration bmse000927 1 17 3 0.5 integration bmse000927 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 3.779 m bmse000927 1 2 1 3.610 m bmse000927 1 3 1 3.275 m bmse000927 1 4 1 3.178 m bmse000927 1 5 1 2.522 m bmse000927 1 6 1 2.216 q bmse000927 1 7 1 2.140 m bmse000927 1 8 1 2.059 m bmse000927 1 9 ? 1.947 m bmse000927 1 9 1 1.947 m bmse000927 1 10 1 1.768 m bmse000927 1 11 1 1.627 m bmse000927 1 12 1 1.305 m bmse000927 1 13 ? 0.956 m bmse000927 1 13 1 0.956 m bmse000927 1 14 1 0.916 d bmse000927 1 15 ? 0.848 m bmse000927 1 15 1 0.848 m bmse000927 1 16 1 0.808 s bmse000927 1 17 1 0.580 s bmse000927 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 3.779 1 1 1 1 H74 bmse000927 1 2 1 3.610 1 1 1 1 H73 bmse000927 1 3 1 3.275 1 1 1 1 H57 bmse000927 1 3 1 3.275 1 1 1 1 H58 bmse000927 1 4 1 3.178 1 1 1 1 H69 bmse000927 1 5 1 2.522 1 1 1 1 H59 bmse000927 1 5 1 2.522 1 1 1 1 H60 bmse000927 1 6 1 2.216 1 1 1 1 H71 bmse000927 1 6 1 2.216 1 1 1 1 H75 bmse000927 1 6 1 2.216 1 1 1 1 H72 bmse000927 1 6 1 2.216 1 1 1 1 H65 bmse000927 1 6 1 2.216 1 1 1 1 H66 bmse000927 1 6 1 2.216 1 1 1 1 H68 bmse000927 1 6 1 2.216 1 1 1 1 H49 bmse000927 1 6 1 2.216 1 1 1 1 H50 bmse000927 1 6 1 2.216 1 1 1 1 H47 bmse000927 1 6 1 2.216 1 1 1 1 H48 bmse000927 1 6 1 2.216 1 1 1 1 H63 bmse000927 1 6 1 2.216 1 1 1 1 H64 bmse000927 1 6 1 2.216 1 1 1 1 H55 bmse000927 1 6 1 2.216 1 1 1 1 H56 bmse000927 1 6 1 2.216 1 1 1 1 H61 bmse000927 1 6 1 2.216 1 1 1 1 H62 bmse000927 1 6 1 2.216 1 1 1 1 H53 bmse000927 1 6 1 2.216 1 1 1 1 H54 bmse000927 1 7 1 2.140 1 1 1 1 H71 bmse000927 1 7 1 2.140 1 1 1 1 H75 bmse000927 1 7 1 2.140 1 1 1 1 H72 bmse000927 1 7 1 2.140 1 1 1 1 H68 bmse000927 1 8 1 2.059 1 1 1 1 H65 bmse000927 1 8 1 2.059 1 1 1 1 H66 bmse000927 1 8 1 2.059 1 1 1 1 H49 bmse000927 1 8 1 2.059 1 1 1 1 H50 bmse000927 1 8 1 2.059 1 1 1 1 H47 bmse000927 1 8 1 2.059 1 1 1 1 H48 bmse000927 1 8 1 2.059 1 1 1 1 H63 bmse000927 1 8 1 2.059 1 1 1 1 H64 bmse000927 1 8 1 2.059 1 1 1 1 H55 bmse000927 1 8 1 2.059 1 1 1 1 H56 bmse000927 1 8 1 2.059 1 1 1 1 H61 bmse000927 1 8 1 2.059 1 1 1 1 H62 bmse000927 1 8 1 2.059 1 1 1 1 H53 bmse000927 1 8 1 2.059 1 1 1 1 H54 bmse000927 1 9 ? 1.947 1 1 1 1 ? bmse000927 1 9 1 1.947 1 1 1 1 H71 bmse000927 1 9 1 1.947 1 1 1 1 H75 bmse000927 1 9 1 1.947 1 1 1 1 H72 bmse000927 1 9 1 1.947 1 1 1 1 H65 bmse000927 1 9 1 1.947 1 1 1 1 H66 bmse000927 1 9 1 1.947 1 1 1 1 H68 bmse000927 1 9 1 1.947 1 1 1 1 H49 bmse000927 1 9 1 1.947 1 1 1 1 H50 bmse000927 1 9 1 1.947 1 1 1 1 H47 bmse000927 1 9 1 1.947 1 1 1 1 H48 bmse000927 1 9 1 1.947 1 1 1 1 H63 bmse000927 1 9 1 1.947 1 1 1 1 H64 bmse000927 1 9 1 1.947 1 1 1 1 H55 bmse000927 1 9 1 1.947 1 1 1 1 H56 bmse000927 1 9 1 1.947 1 1 1 1 H61 bmse000927 1 9 1 1.947 1 1 1 1 H62 bmse000927 1 9 1 1.947 1 1 1 1 H53 bmse000927 1 9 1 1.947 1 1 1 1 H54 bmse000927 1 10 1 1.768 1 1 1 1 H70 bmse000927 1 10 1 1.768 1 1 1 1 H65 bmse000927 1 10 1 1.768 1 1 1 1 H66 bmse000927 1 10 1 1.768 1 1 1 1 H49 bmse000927 1 10 1 1.768 1 1 1 1 H50 bmse000927 1 10 1 1.768 1 1 1 1 H47 bmse000927 1 10 1 1.768 1 1 1 1 H48 bmse000927 1 10 1 1.768 1 1 1 1 H63 bmse000927 1 10 1 1.768 1 1 1 1 H64 bmse000927 1 10 1 1.768 1 1 1 1 H55 bmse000927 1 10 1 1.768 1 1 1 1 H56 bmse000927 1 10 1 1.768 1 1 1 1 H67 bmse000927 1 10 1 1.768 1 1 1 1 H61 bmse000927 1 10 1 1.768 1 1 1 1 H62 bmse000927 1 10 1 1.768 1 1 1 1 H53 bmse000927 1 10 1 1.768 1 1 1 1 H54 bmse000927 1 11 1 1.627 1 1 1 1 H65 bmse000927 1 11 1 1.627 1 1 1 1 H66 bmse000927 1 11 1 1.627 1 1 1 1 H49 bmse000927 1 11 1 1.627 1 1 1 1 H50 bmse000927 1 11 1 1.627 1 1 1 1 H47 bmse000927 1 11 1 1.627 1 1 1 1 H48 bmse000927 1 11 1 1.627 1 1 1 1 H63 bmse000927 1 11 1 1.627 1 1 1 1 H64 bmse000927 1 11 1 1.627 1 1 1 1 H55 bmse000927 1 11 1 1.627 1 1 1 1 H56 bmse000927 1 11 1 1.627 1 1 1 1 H67 bmse000927 1 11 1 1.627 1 1 1 1 H61 bmse000927 1 11 1 1.627 1 1 1 1 H62 bmse000927 1 11 1 1.627 1 1 1 1 H53 bmse000927 1 11 1 1.627 1 1 1 1 H54 bmse000927 1 11 1 1.627 1 1 1 1 H45 bmse000927 1 11 1 1.627 1 1 1 1 H46 bmse000927 1 12 1 1.305 1 1 1 1 H71 bmse000927 1 12 1 1.305 1 1 1 1 H75 bmse000927 1 12 1 1.305 1 1 1 1 H72 bmse000927 1 12 1 1.305 1 1 1 1 H65 bmse000927 1 12 1 1.305 1 1 1 1 H66 bmse000927 1 12 1 1.305 1 1 1 1 H68 bmse000927 1 12 1 1.305 1 1 1 1 H49 bmse000927 1 12 1 1.305 1 1 1 1 H50 bmse000927 1 12 1 1.305 1 1 1 1 H47 bmse000927 1 12 1 1.305 1 1 1 1 H48 bmse000927 1 12 1 1.305 1 1 1 1 H63 bmse000927 1 12 1 1.305 1 1 1 1 H64 bmse000927 1 12 1 1.305 1 1 1 1 H55 bmse000927 1 12 1 1.305 1 1 1 1 H56 bmse000927 1 12 1 1.305 1 1 1 1 H67 bmse000927 1 12 1 1.305 1 1 1 1 H61 bmse000927 1 12 1 1.305 1 1 1 1 H62 bmse000927 1 12 1 1.305 1 1 1 1 H53 bmse000927 1 12 1 1.305 1 1 1 1 H54 bmse000927 1 13 ? 0.956 1 1 1 1 ? bmse000927 1 13 1 0.956 1 1 1 1 H65 bmse000927 1 13 1 0.956 1 1 1 1 H66 bmse000927 1 13 1 0.956 1 1 1 1 H49 bmse000927 1 13 1 0.956 1 1 1 1 H50 bmse000927 1 13 1 0.956 1 1 1 1 H47 bmse000927 1 13 1 0.956 1 1 1 1 H48 bmse000927 1 13 1 0.956 1 1 1 1 H63 bmse000927 1 13 1 0.956 1 1 1 1 H64 bmse000927 1 13 1 0.956 1 1 1 1 H55 bmse000927 1 13 1 0.956 1 1 1 1 H56 bmse000927 1 13 1 0.956 1 1 1 1 H61 bmse000927 1 13 1 0.956 1 1 1 1 H62 bmse000927 1 13 1 0.956 1 1 1 1 H53 bmse000927 1 13 1 0.956 1 1 1 1 H54 bmse000927 1 14 1 0.916 1 1 1 1 H36 bmse000927 1 14 1 0.916 1 1 1 1 H37 bmse000927 1 14 1 0.916 1 1 1 1 H38 bmse000927 1 15 ? 0.848 1 1 1 1 ? bmse000927 1 15 1 0.848 1 1 1 1 H65 bmse000927 1 15 1 0.848 1 1 1 1 H66 bmse000927 1 15 1 0.848 1 1 1 1 H49 bmse000927 1 15 1 0.848 1 1 1 1 H50 bmse000927 1 15 1 0.848 1 1 1 1 H47 bmse000927 1 15 1 0.848 1 1 1 1 H48 bmse000927 1 15 1 0.848 1 1 1 1 H63 bmse000927 1 15 1 0.848 1 1 1 1 H64 bmse000927 1 15 1 0.848 1 1 1 1 H55 bmse000927 1 15 1 0.848 1 1 1 1 H56 bmse000927 1 15 1 0.848 1 1 1 1 H67 bmse000927 1 15 1 0.848 1 1 1 1 H61 bmse000927 1 15 1 0.848 1 1 1 1 H62 bmse000927 1 15 1 0.848 1 1 1 1 H53 bmse000927 1 15 1 0.848 1 1 1 1 H54 bmse000927 1 16 1 0.808 1 1 1 1 H39 bmse000927 1 16 1 0.808 1 1 1 1 H41 bmse000927 1 16 1 0.808 1 1 1 1 H40 bmse000927 1 17 1 0.580 1 1 1 1 H44 bmse000927 1 17 1 0.580 1 1 1 1 H42 bmse000927 1 17 1 0.580 1 1 1 1 H43 bmse000927 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000927 1 2 bmse000927 1 3 bmse000927 1 4 bmse000927 1 5 bmse000927 1 6 bmse000927 1 7 bmse000927 1 8 bmse000927 1 9 bmse000927 1 10 bmse000927 1 11 bmse000927 1 12 bmse000927 1 13 bmse000927 1 14 bmse000927 1 15 bmse000927 1 16 bmse000927 1 17 bmse000927 1 18 bmse000927 1 19 bmse000927 1 20 bmse000927 1 21 bmse000927 1 22 bmse000927 1 23 bmse000927 1 24 bmse000927 1 25 bmse000927 1 26 bmse000927 1 27 bmse000927 1 28 bmse000927 1 29 bmse000927 1 30 bmse000927 1 31 bmse000927 1 32 bmse000927 1 33 bmse000927 1 34 bmse000927 1 35 bmse000927 1 36 bmse000927 1 37 bmse000927 1 38 bmse000927 1 39 bmse000927 1 40 bmse000927 1 41 bmse000927 1 42 bmse000927 1 43 bmse000927 1 44 bmse000927 1 45 bmse000927 1 46 bmse000927 1 47 bmse000927 1 48 bmse000927 1 49 bmse000927 1 50 bmse000927 1 51 bmse000927 1 52 bmse000927 1 53 bmse000927 1 54 bmse000927 1 55 bmse000927 1 56 bmse000927 1 57 bmse000927 1 58 bmse000927 1 59 bmse000927 1 60 bmse000927 1 61 bmse000927 1 62 bmse000927 1 63 bmse000927 1 64 bmse000927 1 65 bmse000927 1 66 bmse000927 1 67 bmse000927 1 68 bmse000927 1 69 bmse000927 1 70 bmse000927 1 71 bmse000927 1 72 bmse000927 1 73 bmse000927 1 74 bmse000927 1 75 bmse000927 1 76 bmse000927 1 77 bmse000927 1 78 bmse000927 1 79 bmse000927 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 0.95 Height bmse000927 1 2 1.96 Height bmse000927 1 3 0.96 Height bmse000927 1 4 1.82 Height bmse000927 1 5 1.83 Height bmse000927 1 6 2.66 Height bmse000927 1 7 2.78 Height bmse000927 1 8 2.68 Height bmse000927 1 9 2.74 Height bmse000927 1 10 1.64 Height bmse000927 1 11 1.63 Height bmse000927 1 12 1.62 Height bmse000927 1 13 10.94 Height bmse000927 1 14 1.34 Height bmse000927 1 15 2.32 Height bmse000927 1 16 2.43 Height bmse000927 1 17 1.49 Height bmse000927 1 18 0.38 Height bmse000927 1 19 0.95 Height bmse000927 1 20 0.95 Height bmse000927 1 21 0.46 Height bmse000927 1 22 0.44 Height bmse000927 1 23 0.43 Height bmse000927 1 24 0.84 Height bmse000927 1 25 0.80 Height bmse000927 1 26 0.50 Height bmse000927 1 27 0.45 Height bmse000927 1 28 0.44 Height bmse000927 1 29 0.47 Height bmse000927 1 30 0.49 Height bmse000927 1 31 0.87 Height bmse000927 1 32 0.62 Height bmse000927 1 33 0.68 Height bmse000927 1 34 0.58 Height bmse000927 1 35 0.45 Height bmse000927 1 36 0.54 Height bmse000927 1 37 0.80 Height bmse000927 1 38 0.87 Height bmse000927 1 39 0.61 Height bmse000927 1 40 0.65 Height bmse000927 1 41 0.80 Height bmse000927 1 42 0.69 Height bmse000927 1 43 0.77 Height bmse000927 1 44 0.51 Height bmse000927 1 45 0.50 Height bmse000927 1 46 0.44 Height bmse000927 1 47 0.98 Height bmse000927 1 48 0.81 Height bmse000927 1 49 1.28 Height bmse000927 1 50 1.73 Height bmse000927 1 51 0.98 Height bmse000927 1 52 1.47 Height bmse000927 1 53 2.16 Height bmse000927 1 54 0.81 Height bmse000927 1 55 1.78 Height bmse000927 1 56 1.62 Height bmse000927 1 57 1.86 Height bmse000927 1 58 2.55 Height bmse000927 1 59 1.23 Height bmse000927 1 60 1.45 Height bmse000927 1 61 0.82 Height bmse000927 1 62 1.04 Height bmse000927 1 63 1.78 Height bmse000927 1 64 0.91 Height bmse000927 1 65 0.73 Height bmse000927 1 66 1.20 Height bmse000927 1 67 0.83 Height bmse000927 1 68 0.63 Height bmse000927 1 69 0.64 Height bmse000927 1 70 0.67 Height bmse000927 1 71 0.77 Height bmse000927 1 72 6.71 Height bmse000927 1 73 6.39 Height bmse000927 1 74 1.48 Height bmse000927 1 75 1.29 Height bmse000927 1 76 0.96 Height bmse000927 1 77 0.93 Height bmse000927 1 78 15.00 Height bmse000927 1 79 14.49 Height bmse000927 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.7083 bmse000927 1 2 1 7.6974 bmse000927 1 3 1 7.6863 bmse000927 1 4 1 4.3498 bmse000927 1 5 1 4.3411 bmse000927 1 6 1 4.1306 bmse000927 1 7 1 4.1236 bmse000927 1 8 1 4.0404 bmse000927 1 9 1 4.0336 bmse000927 1 10 1 3.7826 bmse000927 1 11 1 3.7769 bmse000927 1 12 1 3.6089 bmse000927 1 13 1 3.3756 bmse000927 1 14 1 3.2952 bmse000927 1 15 1 3.2831 bmse000927 1 16 1 3.2662 bmse000927 1 17 1 3.2546 bmse000927 1 18 1 2.2540 bmse000927 1 19 1 2.2279 bmse000927 1 20 1 2.2041 bmse000927 1 21 1 2.1780 bmse000927 1 22 1 2.1692 bmse000927 1 23 1 2.1597 bmse000927 1 24 1 2.1447 bmse000927 1 25 1 2.1356 bmse000927 1 26 1 2.1208 bmse000927 1 27 1 2.1113 bmse000927 1 28 1 2.0882 bmse000927 1 29 1 2.0776 bmse000927 1 30 1 2.0673 bmse000927 1 31 1 2.0585 bmse000927 1 32 1 2.0496 bmse000927 1 33 1 2.0392 bmse000927 1 34 1 2.0293 bmse000927 1 35 1 2.0048 bmse000927 1 36 1 1.9901 bmse000927 1 37 1 1.9807 bmse000927 1 38 1 1.9662 bmse000927 1 39 1 1.9567 bmse000927 1 40 1 1.9502 bmse000927 1 41 1 1.9373 bmse000927 1 42 1 1.9305 bmse000927 1 43 1 1.9176 bmse000927 1 44 1 1.9089 bmse000927 1 45 1 1.9024 bmse000927 1 46 1 1.8895 bmse000927 1 47 1 1.8043 bmse000927 1 48 1 1.7929 bmse000927 1 49 1 1.7859 bmse000927 1 50 1 1.7676 bmse000927 1 51 1 1.7494 bmse000927 1 52 1 1.6522 bmse000927 1 53 1 1.6259 bmse000927 1 54 1 1.4590 bmse000927 1 55 1 1.4340 bmse000927 1 56 1 1.4092 bmse000927 1 57 1 1.3761 bmse000927 1 58 1 1.3489 bmse000927 1 59 1 1.3320 bmse000927 1 60 1 1.3265 bmse000927 1 61 1 1.3035 bmse000927 1 62 1 1.2758 bmse000927 1 63 1 1.2507 bmse000927 1 64 1 1.1749 bmse000927 1 65 1 1.1659 bmse000927 1 66 1 1.1556 bmse000927 1 67 1 1.1316 bmse000927 1 68 1 0.9704 bmse000927 1 69 1 0.9594 bmse000927 1 70 1 0.9457 bmse000927 1 71 1 0.9340 bmse000927 1 72 1 0.9224 bmse000927 1 73 1 0.9095 bmse000927 1 74 1 0.8692 bmse000927 1 75 1 0.8560 bmse000927 1 76 1 0.8388 bmse000927 1 77 1 0.8332 bmse000927 1 78 1 0.8072 bmse000927 1 79 1 0.5800 bmse000927 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 bmse000927 _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 bmse000927 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 bmse000927 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000927 2 2 bmse000927 2 3 bmse000927 2 4 bmse000927 2 5 bmse000927 2 6 bmse000927 2 7 bmse000927 2 8 bmse000927 2 9 bmse000927 2 10 bmse000927 2 11 bmse000927 2 12 bmse000927 2 13 bmse000927 2 14 bmse000927 2 15 bmse000927 2 16 bmse000927 2 17 bmse000927 2 18 bmse000927 2 19 bmse000927 2 20 bmse000927 2 21 bmse000927 2 22 bmse000927 2 23 bmse000927 2 24 bmse000927 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 1 172.078 bmse000927 2 2 1 70.859 bmse000927 2 3 1 70.316 bmse000927 2 4 1 66.112 bmse000927 2 5 1 50.485 bmse000927 2 6 1 45.969 bmse000927 2 7 1 45.609 bmse000927 2 8 1 41.400 bmse000927 2 9 1 41.227 bmse000927 2 10 1 35.319 bmse000927 2 11 1 35.194 bmse000927 2 12 1 35.043 bmse000927 2 13 1 34.747 bmse000927 2 14 1 34.270 bmse000927 2 15 1 32.570 bmse000927 2 16 1 31.483 bmse000927 2 17 1 30.274 bmse000927 2 18 1 28.422 bmse000927 2 19 1 27.188 bmse000927 2 20 1 26.072 bmse000927 2 21 1 22.698 bmse000927 2 22 1 22.518 bmse000927 2 23 1 16.983 bmse000927 2 24 1 12.236 bmse000927 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 1 172.078 1 1 1 1 C23 bmse000927 2 2 1 70.859 1 1 1 1 C22 bmse000927 2 3 1 70.316 1 1 1 1 C17 bmse000927 2 4 1 66.112 1 1 1 1 C21 bmse000927 2 5 1 50.485 1 1 1 1 C11 bmse000927 2 6 1 45.969 1 1 1 1 C18 bmse000927 2 7 1 45.609 1 1 1 1 C26 bmse000927 2 7 1 45.609 1 1 1 1 C25 bmse000927 2 8 1 41.400 1 1 1 1 C19 bmse000927 2 8 1 41.400 1 1 1 1 C24 bmse000927 2 8 1 41.400 1 1 1 1 C20 bmse000927 2 8 1 41.400 1 1 1 1 C16 bmse000927 2 9 1 41.227 1 1 1 1 C19 bmse000927 2 9 1 41.227 1 1 1 1 C24 bmse000927 2 9 1 41.227 1 1 1 1 C20 bmse000927 2 9 1 41.227 1 1 1 1 C16 bmse000927 2 10 1 35.319 1 1 1 1 C10 bmse000927 2 11 1 35.194 1 1 1 1 C14 bmse000927 2 11 1 35.194 1 1 1 1 C6 bmse000927 2 11 1 35.194 1 1 1 1 C5 bmse000927 2 11 1 35.194 1 1 1 1 C13 bmse000927 2 11 1 35.194 1 1 1 1 C9 bmse000927 2 11 1 35.194 1 1 1 1 C12 bmse000927 2 11 1 35.194 1 1 1 1 C8 bmse000927 2 12 1 35.043 1 1 1 1 C15 bmse000927 2 13 1 34.747 1 1 1 1 C14 bmse000927 2 13 1 34.747 1 1 1 1 C6 bmse000927 2 13 1 34.747 1 1 1 1 C5 bmse000927 2 13 1 34.747 1 1 1 1 C13 bmse000927 2 13 1 34.747 1 1 1 1 C9 bmse000927 2 13 1 34.747 1 1 1 1 C12 bmse000927 2 13 1 34.747 1 1 1 1 C8 bmse000927 2 14 1 34.270 1 1 1 1 C26 bmse000927 2 14 1 34.270 1 1 1 1 C25 bmse000927 2 15 1 32.570 1 1 1 1 C14 bmse000927 2 15 1 32.570 1 1 1 1 C6 bmse000927 2 15 1 32.570 1 1 1 1 C5 bmse000927 2 15 1 32.570 1 1 1 1 C13 bmse000927 2 15 1 32.570 1 1 1 1 C9 bmse000927 2 15 1 32.570 1 1 1 1 C12 bmse000927 2 15 1 32.570 1 1 1 1 C8 bmse000927 2 16 1 31.483 1 1 1 1 C4 bmse000927 2 17 1 30.274 1 1 1 1 C14 bmse000927 2 17 1 30.274 1 1 1 1 C6 bmse000927 2 17 1 30.274 1 1 1 1 C5 bmse000927 2 17 1 30.274 1 1 1 1 C13 bmse000927 2 17 1 30.274 1 1 1 1 C9 bmse000927 2 17 1 30.274 1 1 1 1 C12 bmse000927 2 17 1 30.274 1 1 1 1 C8 bmse000927 2 18 1 28.422 1 1 1 1 C14 bmse000927 2 18 1 28.422 1 1 1 1 C6 bmse000927 2 18 1 28.422 1 1 1 1 C5 bmse000927 2 18 1 28.422 1 1 1 1 C13 bmse000927 2 18 1 28.422 1 1 1 1 C9 bmse000927 2 18 1 28.422 1 1 1 1 C12 bmse000927 2 18 1 28.422 1 1 1 1 C8 bmse000927 2 19 1 27.188 1 1 1 1 C14 bmse000927 2 19 1 27.188 1 1 1 1 C6 bmse000927 2 19 1 27.188 1 1 1 1 C5 bmse000927 2 19 1 27.188 1 1 1 1 C13 bmse000927 2 19 1 27.188 1 1 1 1 C9 bmse000927 2 19 1 27.188 1 1 1 1 C12 bmse000927 2 19 1 27.188 1 1 1 1 C8 bmse000927 2 20 1 26.072 1 1 1 1 C19 bmse000927 2 20 1 26.072 1 1 1 1 C24 bmse000927 2 20 1 26.072 1 1 1 1 C20 bmse000927 2 20 1 26.072 1 1 1 1 C16 bmse000927 2 21 1 22.698 1 1 1 1 C14 bmse000927 2 21 1 22.698 1 1 1 1 C6 bmse000927 2 21 1 22.698 1 1 1 1 C5 bmse000927 2 21 1 22.698 1 1 1 1 C13 bmse000927 2 21 1 22.698 1 1 1 1 C9 bmse000927 2 21 1 22.698 1 1 1 1 C12 bmse000927 2 21 1 22.698 1 1 1 1 C8 bmse000927 2 22 1 22.518 1 1 1 1 C2 bmse000927 2 23 1 16.983 1 1 1 1 C1 bmse000927 2 24 1 12.236 1 1 1 1 C3 bmse000927 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000927 2 2 bmse000927 2 3 bmse000927 2 4 bmse000927 2 5 bmse000927 2 6 bmse000927 2 7 bmse000927 2 8 bmse000927 2 9 bmse000927 2 10 bmse000927 2 11 bmse000927 2 12 bmse000927 2 13 bmse000927 2 14 bmse000927 2 15 bmse000927 2 16 bmse000927 2 17 bmse000927 2 18 bmse000927 2 19 bmse000927 2 20 bmse000927 2 21 bmse000927 2 22 bmse000927 2 23 bmse000927 2 24 bmse000927 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 0.57 Height bmse000927 2 2 0.40 Height bmse000927 2 3 0.39 Height bmse000927 2 4 0.41 Height bmse000927 2 5 0.72 Height bmse000927 2 6 0.47 Height bmse000927 2 7 0.69 Height bmse000927 2 8 0.40 Height bmse000927 2 9 0.49 Height bmse000927 2 10 0.67 Height bmse000927 2 11 0.31 Height bmse000927 2 12 0.50 Height bmse000927 2 13 0.34 Height bmse000927 2 14 0.77 Height bmse000927 2 15 0.43 Height bmse000927 2 16 0.35 Height bmse000927 2 17 0.30 Height bmse000927 2 18 0.33 Height bmse000927 2 19 0.31 Height bmse000927 2 20 0.49 Height bmse000927 2 21 0.33 Height bmse000927 2 22 0.86 Height bmse000927 2 23 0.83 Height bmse000927 2 24 0.82 Height bmse000927 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 1 172.0778 bmse000927 2 2 1 70.8591 bmse000927 2 3 1 70.3160 bmse000927 2 4 1 66.1123 bmse000927 2 5 1 50.4846 bmse000927 2 6 1 45.9694 bmse000927 2 7 1 45.6086 bmse000927 2 8 1 41.3995 bmse000927 2 9 1 41.2265 bmse000927 2 10 1 35.3185 bmse000927 2 11 1 35.1936 bmse000927 2 12 1 35.0427 bmse000927 2 13 1 34.7470 bmse000927 2 14 1 34.2699 bmse000927 2 15 1 32.5703 bmse000927 2 16 1 31.4833 bmse000927 2 17 1 30.2743 bmse000927 2 18 1 28.4223 bmse000927 2 19 1 27.1884 bmse000927 2 20 1 26.0717 bmse000927 2 21 1 22.6982 bmse000927 2 22 1 22.5177 bmse000927 2 23 1 16.9826 bmse000927 2 24 1 12.2362 bmse000927 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 bmse000927 _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 bmse000927 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 bmse000927 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000927 3 2 bmse000927 3 3 bmse000927 3 4 bmse000927 3 5 bmse000927 3 6 bmse000927 3 7 bmse000927 3 8 bmse000927 3 9 bmse000927 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 70.858 bmse000927 3 2 1 70.315 bmse000927 3 3 1 66.111 bmse000927 3 4 1 45.967 bmse000927 3 5 1 41.397 bmse000927 3 6 1 41.225 bmse000927 3 7 1 39.369 bmse000927 3 8 1 35.042 bmse000927 3 9 1 26.071 bmse000927 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 70.858 1 1 1 1 C22 bmse000927 3 2 1 70.315 1 1 1 1 C17 bmse000927 3 3 1 66.111 1 1 1 1 C21 bmse000927 3 4 1 45.967 1 1 1 1 C18 bmse000927 3 5 1 41.397 1 1 1 1 C19 bmse000927 3 5 1 41.397 1 1 1 1 C24 bmse000927 3 5 1 41.397 1 1 1 1 C20 bmse000927 3 5 1 41.397 1 1 1 1 C16 bmse000927 3 6 1 41.225 1 1 1 1 C19 bmse000927 3 6 1 41.225 1 1 1 1 C24 bmse000927 3 6 1 41.225 1 1 1 1 C20 bmse000927 3 6 1 41.225 1 1 1 1 C16 bmse000927 3 7 1 39.369 1 1 1 1 C19 bmse000927 3 7 1 39.369 1 1 1 1 C24 bmse000927 3 7 1 39.369 1 1 1 1 C20 bmse000927 3 7 1 39.369 1 1 1 1 C16 bmse000927 3 8 1 35.042 1 1 1 1 C15 bmse000927 3 9 1 26.071 1 1 1 1 C19 bmse000927 3 9 1 26.071 1 1 1 1 C24 bmse000927 3 9 1 26.071 1 1 1 1 C20 bmse000927 3 9 1 26.071 1 1 1 1 C16 bmse000927 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 bmse000927 _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 bmse000927 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 bmse000927 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000927 4 2 bmse000927 4 3 bmse000927 4 4 bmse000927 4 5 bmse000927 4 6 bmse000927 4 7 bmse000927 4 8 bmse000927 4 9 bmse000927 4 10 bmse000927 4 11 bmse000927 4 12 bmse000927 4 13 bmse000927 4 14 bmse000927 4 15 bmse000927 4 16 bmse000927 4 17 bmse000927 4 18 bmse000927 4 19 bmse000927 4 20 bmse000927 4 21 bmse000927 4 22 bmse000927 4 23 bmse000927 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 70.859 positive bmse000927 4 2 1 70.315 positive bmse000927 4 3 1 66.111 positive bmse000927 4 4 1 50.482 negative bmse000927 4 5 1 45.967 positive bmse000927 4 6 1 41.397 positive bmse000927 4 7 1 41.224 positive bmse000927 4 8 1 39.436 negative bmse000927 4 9 1 39.368 positive bmse000927 4 10 1 35.318 negative bmse000927 4 11 1 35.191 negative bmse000927 4 12 1 35.040 positive bmse000927 4 13 1 34.744 negative bmse000927 4 14 1 32.568 negative bmse000927 4 15 1 31.482 negative bmse000927 4 16 1 30.271 negative bmse000927 4 17 1 28.419 negative bmse000927 4 18 1 27.190 negative bmse000927 4 19 1 26.070 positive bmse000927 4 20 1 22.695 negative bmse000927 4 21 1 22.515 positive bmse000927 4 22 1 16.979 positive bmse000927 4 23 1 12.234 positive bmse000927 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 70.859 1 1 1 1 C22 bmse000927 4 2 1 70.315 1 1 1 1 C17 bmse000927 4 3 1 66.111 1 1 1 1 C21 bmse000927 4 4 1 50.482 1 1 1 1 C11 bmse000927 4 5 1 45.967 1 1 1 1 C18 bmse000927 4 6 1 41.397 1 1 1 1 C19 bmse000927 4 6 1 41.397 1 1 1 1 C24 bmse000927 4 6 1 41.397 1 1 1 1 C20 bmse000927 4 6 1 41.397 1 1 1 1 C16 bmse000927 4 7 1 41.224 1 1 1 1 C19 bmse000927 4 7 1 41.224 1 1 1 1 C24 bmse000927 4 7 1 41.224 1 1 1 1 C20 bmse000927 4 7 1 41.224 1 1 1 1 C16 bmse000927 4 8 1 39.436 1 1 1 1 C14 bmse000927 4 8 1 39.436 1 1 1 1 C6 bmse000927 4 8 1 39.436 1 1 1 1 C5 bmse000927 4 8 1 39.436 1 1 1 1 C13 bmse000927 4 8 1 39.436 1 1 1 1 C9 bmse000927 4 8 1 39.436 1 1 1 1 C12 bmse000927 4 8 1 39.436 1 1 1 1 C8 bmse000927 4 9 1 39.368 1 1 1 1 C19 bmse000927 4 9 1 39.368 1 1 1 1 C24 bmse000927 4 9 1 39.368 1 1 1 1 C20 bmse000927 4 9 1 39.368 1 1 1 1 C16 bmse000927 4 10 1 35.318 1 1 1 1 C10 bmse000927 4 11 1 35.191 1 1 1 1 C14 bmse000927 4 11 1 35.191 1 1 1 1 C6 bmse000927 4 11 1 35.191 1 1 1 1 C5 bmse000927 4 11 1 35.191 1 1 1 1 C13 bmse000927 4 11 1 35.191 1 1 1 1 C9 bmse000927 4 11 1 35.191 1 1 1 1 C12 bmse000927 4 11 1 35.191 1 1 1 1 C8 bmse000927 4 12 1 35.040 1 1 1 1 C15 bmse000927 4 13 1 34.744 1 1 1 1 C14 bmse000927 4 13 1 34.744 1 1 1 1 C6 bmse000927 4 13 1 34.744 1 1 1 1 C5 bmse000927 4 13 1 34.744 1 1 1 1 C13 bmse000927 4 13 1 34.744 1 1 1 1 C9 bmse000927 4 13 1 34.744 1 1 1 1 C12 bmse000927 4 13 1 34.744 1 1 1 1 C8 bmse000927 4 14 1 32.568 1 1 1 1 C14 bmse000927 4 14 1 32.568 1 1 1 1 C6 bmse000927 4 14 1 32.568 1 1 1 1 C5 bmse000927 4 14 1 32.568 1 1 1 1 C13 bmse000927 4 14 1 32.568 1 1 1 1 C9 bmse000927 4 14 1 32.568 1 1 1 1 C12 bmse000927 4 14 1 32.568 1 1 1 1 C8 bmse000927 4 15 1 31.482 1 1 1 1 C4 bmse000927 4 16 1 30.271 1 1 1 1 C14 bmse000927 4 16 1 30.271 1 1 1 1 C6 bmse000927 4 16 1 30.271 1 1 1 1 C5 bmse000927 4 16 1 30.271 1 1 1 1 C13 bmse000927 4 16 1 30.271 1 1 1 1 C9 bmse000927 4 16 1 30.271 1 1 1 1 C12 bmse000927 4 16 1 30.271 1 1 1 1 C8 bmse000927 4 17 1 28.419 1 1 1 1 C14 bmse000927 4 17 1 28.419 1 1 1 1 C6 bmse000927 4 17 1 28.419 1 1 1 1 C5 bmse000927 4 17 1 28.419 1 1 1 1 C13 bmse000927 4 17 1 28.419 1 1 1 1 C9 bmse000927 4 17 1 28.419 1 1 1 1 C12 bmse000927 4 17 1 28.419 1 1 1 1 C8 bmse000927 4 18 1 27.190 1 1 1 1 C14 bmse000927 4 18 1 27.190 1 1 1 1 C6 bmse000927 4 18 1 27.190 1 1 1 1 C5 bmse000927 4 18 1 27.190 1 1 1 1 C13 bmse000927 4 18 1 27.190 1 1 1 1 C9 bmse000927 4 18 1 27.190 1 1 1 1 C12 bmse000927 4 18 1 27.190 1 1 1 1 C8 bmse000927 4 19 1 26.070 1 1 1 1 C19 bmse000927 4 19 1 26.070 1 1 1 1 C24 bmse000927 4 19 1 26.070 1 1 1 1 C20 bmse000927 4 19 1 26.070 1 1 1 1 C16 bmse000927 4 20 1 22.695 1 1 1 1 C14 bmse000927 4 20 1 22.695 1 1 1 1 C6 bmse000927 4 20 1 22.695 1 1 1 1 C5 bmse000927 4 20 1 22.695 1 1 1 1 C13 bmse000927 4 20 1 22.695 1 1 1 1 C9 bmse000927 4 20 1 22.695 1 1 1 1 C12 bmse000927 4 20 1 22.695 1 1 1 1 C8 bmse000927 4 21 1 22.515 1 1 1 1 C2 bmse000927 4 22 1 16.979 1 1 1 1 C1 bmse000927 4 23 1 12.234 1 1 1 1 C3 bmse000927 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 bmse000927 _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' 5252.10084033613 bmse000927 5 2 C 13 'Full C' 22886.1687967362 bmse000927 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 bmse000927 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000927 5 2 bmse000927 5 3 bmse000927 5 4 bmse000927 5 5 bmse000927 5 6 bmse000927 5 7 bmse000927 5 8 bmse000927 5 9 bmse000927 5 10 bmse000927 5 11 bmse000927 5 12 bmse000927 5 13 bmse000927 5 14 bmse000927 5 15 bmse000927 5 16 bmse000927 5 17 bmse000927 5 18 bmse000927 5 19 bmse000927 5 20 bmse000927 5 21 bmse000927 5 22 bmse000927 5 23 bmse000927 5 24 bmse000927 5 25 bmse000927 5 26 bmse000927 5 27 bmse000927 5 28 bmse000927 5 29 bmse000927 5 30 bmse000927 5 31 bmse000927 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 3.776 1JCH bmse000927 5 1 2 71.059 1JCH bmse000927 5 2 1 3.178 1JCH bmse000927 5 2 2 70.503 1JCH bmse000927 5 3 1 3.605 1JCH bmse000927 5 3 2 66.308 1JCH bmse000927 5 4 1 2.525 1JCH bmse000927 5 4 2 50.633 1JCH bmse000927 5 5 1 1.770 1JCH bmse000927 5 5 2 46.061 1JCH bmse000927 5 6 1 1.227 1JCH bmse000927 5 6 2 41.582 1JCH bmse000927 5 7 1 1.972 1JCH bmse000927 5 7 2 41.302 1JCH bmse000927 5 8 1 2.206 1JCH bmse000927 5 8 2 39.747 1JCH bmse000927 5 9 1 1.441 1JCH bmse000927 5 9 2 39.685 1JCH bmse000927 5 10 1 1.333 1JCH bmse000927 5 10 2 39.654 1JCH bmse000927 5 11 1 3.272 1JCH bmse000927 5 11 2 35.415 1JCH bmse000927 5 12 ? ? 1JCH bmse000927 5 12 1 0.834 1JCH bmse000927 5 12 2 35.334 1JCH bmse000927 5 13 ? ? 1JCH bmse000927 5 13 1 1.628 1JCH bmse000927 5 13 2 35.338 1JCH bmse000927 5 14 ? ? 1JCH bmse000927 5 14 1 1.254 1JCH bmse000927 5 14 2 35.051 1JCH bmse000927 5 15 ? ? 1JCH bmse000927 5 15 1 1.355 1JCH bmse000927 5 15 2 35.051 1JCH bmse000927 5 16 ? ? 1JCH bmse000927 5 16 1 1.788 1JCH bmse000927 5 16 2 34.900 1JCH bmse000927 5 17 ? ? 1JCH bmse000927 5 17 1 2.051 1JCH bmse000927 5 17 2 32.709 1JCH bmse000927 5 18 ? ? 1JCH bmse000927 5 18 1 1.913 1JCH bmse000927 5 18 2 32.709 1JCH bmse000927 5 19 1 1.615 1JCH bmse000927 5 19 2 31.508 1JCH bmse000927 5 20 1 1.169 1JCH bmse000927 5 20 2 31.534 1JCH bmse000927 5 21 ? ? 1JCH bmse000927 5 21 1 1.261 1JCH bmse000927 5 21 2 30.332 1JCH bmse000927 5 22 ? ? 1JCH bmse000927 5 22 1 1.421 1JCH bmse000927 5 22 2 30.358 1JCH bmse000927 5 23 ? ? 1JCH bmse000927 5 23 1 1.402 1JCH bmse000927 5 23 2 28.738 1JCH bmse000927 5 24 ? ? 1JCH bmse000927 5 24 1 1.727 1JCH bmse000927 5 24 2 27.275 1JCH bmse000927 5 25 ? ? 1JCH bmse000927 5 25 1 1.144 1JCH bmse000927 5 25 2 27.275 1JCH bmse000927 5 26 1 2.138 1JCH bmse000927 5 26 2 26.256 1JCH bmse000927 5 27 ? ? 1JCH bmse000927 5 27 1 1.629 1JCH bmse000927 5 27 2 22.808 1JCH bmse000927 5 28 ? ? 1JCH bmse000927 5 28 1 0.947 1JCH bmse000927 5 28 2 22.846 1JCH bmse000927 5 29 1 0.804 1JCH bmse000927 5 29 2 22.649 1JCH bmse000927 5 30 1 0.912 1JCH bmse000927 5 30 2 17.052 1JCH bmse000927 5 31 1 0.578 1JCH bmse000927 5 31 2 12.425 1JCH bmse000927 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 3.776 1 1 1 1 H74 bmse000927 5 1 2 71.059 1 1 1 1 C22 bmse000927 5 2 1 3.178 1 1 1 1 H69 bmse000927 5 2 2 70.503 1 1 1 1 C17 bmse000927 5 3 1 3.605 1 1 1 1 H73 bmse000927 5 3 2 66.308 1 1 1 1 C21 bmse000927 5 4 1 2.525 1 1 1 1 H59 bmse000927 5 4 1 2.525 1 1 1 1 H60 bmse000927 5 4 2 50.633 1 1 1 1 C11 bmse000927 5 5 1 1.770 1 1 1 1 H70 bmse000927 5 5 2 46.061 1 1 1 1 C18 bmse000927 5 6 1 1.227 1 1 1 1 H71 bmse000927 5 6 1 1.227 1 1 1 1 H75 bmse000927 5 6 1 1.227 1 1 1 1 H72 bmse000927 5 6 1 1.227 1 1 1 1 H68 bmse000927 5 6 2 41.582 1 1 1 1 C19 bmse000927 5 6 2 41.582 1 1 1 1 C24 bmse000927 5 6 2 41.582 1 1 1 1 C20 bmse000927 5 6 2 41.582 1 1 1 1 C16 bmse000927 5 7 1 1.972 1 1 1 1 H71 bmse000927 5 7 1 1.972 1 1 1 1 H75 bmse000927 5 7 1 1.972 1 1 1 1 H72 bmse000927 5 7 1 1.972 1 1 1 1 H68 bmse000927 5 7 2 41.302 1 1 1 1 C19 bmse000927 5 7 2 41.302 1 1 1 1 C24 bmse000927 5 7 2 41.302 1 1 1 1 C20 bmse000927 5 7 2 41.302 1 1 1 1 C16 bmse000927 5 8 1 2.206 1 1 1 1 H71 bmse000927 5 8 1 2.206 1 1 1 1 H75 bmse000927 5 8 1 2.206 1 1 1 1 H72 bmse000927 5 8 1 2.206 1 1 1 1 H65 bmse000927 5 8 1 2.206 1 1 1 1 H66 bmse000927 5 8 1 2.206 1 1 1 1 H68 bmse000927 5 8 1 2.206 1 1 1 1 H49 bmse000927 5 8 1 2.206 1 1 1 1 H50 bmse000927 5 8 1 2.206 1 1 1 1 H47 bmse000927 5 8 1 2.206 1 1 1 1 H48 bmse000927 5 8 1 2.206 1 1 1 1 H63 bmse000927 5 8 1 2.206 1 1 1 1 H64 bmse000927 5 8 1 2.206 1 1 1 1 H55 bmse000927 5 8 1 2.206 1 1 1 1 H56 bmse000927 5 8 1 2.206 1 1 1 1 H61 bmse000927 5 8 1 2.206 1 1 1 1 H62 bmse000927 5 8 1 2.206 1 1 1 1 H53 bmse000927 5 8 1 2.206 1 1 1 1 H54 bmse000927 5 8 2 39.747 1 1 1 1 C19 bmse000927 5 8 2 39.747 1 1 1 1 C24 bmse000927 5 8 2 39.747 1 1 1 1 C20 bmse000927 5 8 2 39.747 1 1 1 1 C14 bmse000927 5 8 2 39.747 1 1 1 1 C16 bmse000927 5 8 2 39.747 1 1 1 1 C6 bmse000927 5 8 2 39.747 1 1 1 1 C5 bmse000927 5 8 2 39.747 1 1 1 1 C13 bmse000927 5 8 2 39.747 1 1 1 1 C9 bmse000927 5 8 2 39.747 1 1 1 1 C12 bmse000927 5 8 2 39.747 1 1 1 1 C8 bmse000927 5 9 1 1.441 1 1 1 1 H71 bmse000927 5 9 1 1.441 1 1 1 1 H75 bmse000927 5 9 1 1.441 1 1 1 1 H72 bmse000927 5 9 1 1.441 1 1 1 1 H65 bmse000927 5 9 1 1.441 1 1 1 1 H66 bmse000927 5 9 1 1.441 1 1 1 1 H68 bmse000927 5 9 1 1.441 1 1 1 1 H49 bmse000927 5 9 1 1.441 1 1 1 1 H50 bmse000927 5 9 1 1.441 1 1 1 1 H47 bmse000927 5 9 1 1.441 1 1 1 1 H48 bmse000927 5 9 1 1.441 1 1 1 1 H63 bmse000927 5 9 1 1.441 1 1 1 1 H64 bmse000927 5 9 1 1.441 1 1 1 1 H55 bmse000927 5 9 1 1.441 1 1 1 1 H56 bmse000927 5 9 1 1.441 1 1 1 1 H61 bmse000927 5 9 1 1.441 1 1 1 1 H62 bmse000927 5 9 1 1.441 1 1 1 1 H53 bmse000927 5 9 1 1.441 1 1 1 1 H54 bmse000927 5 9 2 39.685 1 1 1 1 C19 bmse000927 5 9 2 39.685 1 1 1 1 C24 bmse000927 5 9 2 39.685 1 1 1 1 C20 bmse000927 5 9 2 39.685 1 1 1 1 C14 bmse000927 5 9 2 39.685 1 1 1 1 C16 bmse000927 5 9 2 39.685 1 1 1 1 C6 bmse000927 5 9 2 39.685 1 1 1 1 C5 bmse000927 5 9 2 39.685 1 1 1 1 C13 bmse000927 5 9 2 39.685 1 1 1 1 C9 bmse000927 5 9 2 39.685 1 1 1 1 C12 bmse000927 5 9 2 39.685 1 1 1 1 C8 bmse000927 5 10 1 1.333 1 1 1 1 H71 bmse000927 5 10 1 1.333 1 1 1 1 H75 bmse000927 5 10 1 1.333 1 1 1 1 H72 bmse000927 5 10 1 1.333 1 1 1 1 H65 bmse000927 5 10 1 1.333 1 1 1 1 H66 bmse000927 5 10 1 1.333 1 1 1 1 H68 bmse000927 5 10 1 1.333 1 1 1 1 H49 bmse000927 5 10 1 1.333 1 1 1 1 H50 bmse000927 5 10 1 1.333 1 1 1 1 H47 bmse000927 5 10 1 1.333 1 1 1 1 H48 bmse000927 5 10 1 1.333 1 1 1 1 H63 bmse000927 5 10 1 1.333 1 1 1 1 H64 bmse000927 5 10 1 1.333 1 1 1 1 H55 bmse000927 5 10 1 1.333 1 1 1 1 H56 bmse000927 5 10 1 1.333 1 1 1 1 H61 bmse000927 5 10 1 1.333 1 1 1 1 H62 bmse000927 5 10 1 1.333 1 1 1 1 H53 bmse000927 5 10 1 1.333 1 1 1 1 H54 bmse000927 5 10 2 39.654 1 1 1 1 C19 bmse000927 5 10 2 39.654 1 1 1 1 C24 bmse000927 5 10 2 39.654 1 1 1 1 C20 bmse000927 5 10 2 39.654 1 1 1 1 C14 bmse000927 5 10 2 39.654 1 1 1 1 C16 bmse000927 5 10 2 39.654 1 1 1 1 C6 bmse000927 5 10 2 39.654 1 1 1 1 C5 bmse000927 5 10 2 39.654 1 1 1 1 C13 bmse000927 5 10 2 39.654 1 1 1 1 C9 bmse000927 5 10 2 39.654 1 1 1 1 C12 bmse000927 5 10 2 39.654 1 1 1 1 C8 bmse000927 5 11 1 3.272 1 1 1 1 H57 bmse000927 5 11 1 3.272 1 1 1 1 H58 bmse000927 5 11 2 35.415 1 1 1 1 C10 bmse000927 5 12 ? ? 1 1 1 1 ? bmse000927 5 12 1 0.834 1 1 1 1 H65 bmse000927 5 12 1 0.834 1 1 1 1 H66 bmse000927 5 12 1 0.834 1 1 1 1 H49 bmse000927 5 12 1 0.834 1 1 1 1 H50 bmse000927 5 12 1 0.834 1 1 1 1 H47 bmse000927 5 12 1 0.834 1 1 1 1 H48 bmse000927 5 12 1 0.834 1 1 1 1 H63 bmse000927 5 12 1 0.834 1 1 1 1 H64 bmse000927 5 12 1 0.834 1 1 1 1 H55 bmse000927 5 12 1 0.834 1 1 1 1 H56 bmse000927 5 12 1 0.834 1 1 1 1 H67 bmse000927 5 12 1 0.834 1 1 1 1 H61 bmse000927 5 12 1 0.834 1 1 1 1 H62 bmse000927 5 12 1 0.834 1 1 1 1 H53 bmse000927 5 12 1 0.834 1 1 1 1 H54 bmse000927 5 12 2 35.334 1 1 1 1 C14 bmse000927 5 12 2 35.334 1 1 1 1 C6 bmse000927 5 12 2 35.334 1 1 1 1 C5 bmse000927 5 12 2 35.334 1 1 1 1 C13 bmse000927 5 12 2 35.334 1 1 1 1 C9 bmse000927 5 12 2 35.334 1 1 1 1 C15 bmse000927 5 12 2 35.334 1 1 1 1 C12 bmse000927 5 12 2 35.334 1 1 1 1 C8 bmse000927 5 13 ? ? 1 1 1 1 ? bmse000927 5 13 1 1.628 1 1 1 1 H65 bmse000927 5 13 1 1.628 1 1 1 1 H66 bmse000927 5 13 1 1.628 1 1 1 1 H49 bmse000927 5 13 1 1.628 1 1 1 1 H50 bmse000927 5 13 1 1.628 1 1 1 1 H47 bmse000927 5 13 1 1.628 1 1 1 1 H48 bmse000927 5 13 1 1.628 1 1 1 1 H63 bmse000927 5 13 1 1.628 1 1 1 1 H64 bmse000927 5 13 1 1.628 1 1 1 1 H55 bmse000927 5 13 1 1.628 1 1 1 1 H56 bmse000927 5 13 1 1.628 1 1 1 1 H67 bmse000927 5 13 1 1.628 1 1 1 1 H61 bmse000927 5 13 1 1.628 1 1 1 1 H62 bmse000927 5 13 1 1.628 1 1 1 1 H53 bmse000927 5 13 1 1.628 1 1 1 1 H54 bmse000927 5 13 2 35.338 1 1 1 1 C14 bmse000927 5 13 2 35.338 1 1 1 1 C6 bmse000927 5 13 2 35.338 1 1 1 1 C5 bmse000927 5 13 2 35.338 1 1 1 1 C13 bmse000927 5 13 2 35.338 1 1 1 1 C9 bmse000927 5 13 2 35.338 1 1 1 1 C15 bmse000927 5 13 2 35.338 1 1 1 1 C12 bmse000927 5 13 2 35.338 1 1 1 1 C8 bmse000927 5 14 ? ? 1 1 1 1 ? bmse000927 5 14 1 1.254 1 1 1 1 H65 bmse000927 5 14 1 1.254 1 1 1 1 H66 bmse000927 5 14 1 1.254 1 1 1 1 H49 bmse000927 5 14 1 1.254 1 1 1 1 H50 bmse000927 5 14 1 1.254 1 1 1 1 H47 bmse000927 5 14 1 1.254 1 1 1 1 H48 bmse000927 5 14 1 1.254 1 1 1 1 H63 bmse000927 5 14 1 1.254 1 1 1 1 H64 bmse000927 5 14 1 1.254 1 1 1 1 H55 bmse000927 5 14 1 1.254 1 1 1 1 H56 bmse000927 5 14 1 1.254 1 1 1 1 H67 bmse000927 5 14 1 1.254 1 1 1 1 H61 bmse000927 5 14 1 1.254 1 1 1 1 H62 bmse000927 5 14 1 1.254 1 1 1 1 H53 bmse000927 5 14 1 1.254 1 1 1 1 H54 bmse000927 5 14 2 35.051 1 1 1 1 C14 bmse000927 5 14 2 35.051 1 1 1 1 C6 bmse000927 5 14 2 35.051 1 1 1 1 C5 bmse000927 5 14 2 35.051 1 1 1 1 C13 bmse000927 5 14 2 35.051 1 1 1 1 C9 bmse000927 5 14 2 35.051 1 1 1 1 C15 bmse000927 5 14 2 35.051 1 1 1 1 C12 bmse000927 5 14 2 35.051 1 1 1 1 C8 bmse000927 5 15 ? ? 1 1 1 1 ? bmse000927 5 15 1 1.355 1 1 1 1 H65 bmse000927 5 15 1 1.355 1 1 1 1 H66 bmse000927 5 15 1 1.355 1 1 1 1 H49 bmse000927 5 15 1 1.355 1 1 1 1 H50 bmse000927 5 15 1 1.355 1 1 1 1 H47 bmse000927 5 15 1 1.355 1 1 1 1 H48 bmse000927 5 15 1 1.355 1 1 1 1 H63 bmse000927 5 15 1 1.355 1 1 1 1 H64 bmse000927 5 15 1 1.355 1 1 1 1 H55 bmse000927 5 15 1 1.355 1 1 1 1 H56 bmse000927 5 15 1 1.355 1 1 1 1 H67 bmse000927 5 15 1 1.355 1 1 1 1 H61 bmse000927 5 15 1 1.355 1 1 1 1 H62 bmse000927 5 15 1 1.355 1 1 1 1 H53 bmse000927 5 15 1 1.355 1 1 1 1 H54 bmse000927 5 15 2 35.051 1 1 1 1 C14 bmse000927 5 15 2 35.051 1 1 1 1 C6 bmse000927 5 15 2 35.051 1 1 1 1 C5 bmse000927 5 15 2 35.051 1 1 1 1 C13 bmse000927 5 15 2 35.051 1 1 1 1 C9 bmse000927 5 15 2 35.051 1 1 1 1 C15 bmse000927 5 15 2 35.051 1 1 1 1 C12 bmse000927 5 15 2 35.051 1 1 1 1 C8 bmse000927 5 16 ? ? 1 1 1 1 ? bmse000927 5 16 1 1.788 1 1 1 1 H65 bmse000927 5 16 1 1.788 1 1 1 1 H66 bmse000927 5 16 1 1.788 1 1 1 1 H49 bmse000927 5 16 1 1.788 1 1 1 1 H50 bmse000927 5 16 1 1.788 1 1 1 1 H47 bmse000927 5 16 1 1.788 1 1 1 1 H48 bmse000927 5 16 1 1.788 1 1 1 1 H63 bmse000927 5 16 1 1.788 1 1 1 1 H64 bmse000927 5 16 1 1.788 1 1 1 1 H55 bmse000927 5 16 1 1.788 1 1 1 1 H56 bmse000927 5 16 1 1.788 1 1 1 1 H67 bmse000927 5 16 1 1.788 1 1 1 1 H61 bmse000927 5 16 1 1.788 1 1 1 1 H62 bmse000927 5 16 1 1.788 1 1 1 1 H53 bmse000927 5 16 1 1.788 1 1 1 1 H54 bmse000927 5 16 2 34.900 1 1 1 1 C14 bmse000927 5 16 2 34.900 1 1 1 1 C6 bmse000927 5 16 2 34.900 1 1 1 1 C5 bmse000927 5 16 2 34.900 1 1 1 1 C13 bmse000927 5 16 2 34.900 1 1 1 1 C9 bmse000927 5 16 2 34.900 1 1 1 1 C15 bmse000927 5 16 2 34.900 1 1 1 1 C12 bmse000927 5 16 2 34.900 1 1 1 1 C8 bmse000927 5 17 ? ? 1 1 1 1 ? bmse000927 5 17 1 2.051 1 1 1 1 H65 bmse000927 5 17 1 2.051 1 1 1 1 H66 bmse000927 5 17 1 2.051 1 1 1 1 H49 bmse000927 5 17 1 2.051 1 1 1 1 H50 bmse000927 5 17 1 2.051 1 1 1 1 H47 bmse000927 5 17 1 2.051 1 1 1 1 H48 bmse000927 5 17 1 2.051 1 1 1 1 H63 bmse000927 5 17 1 2.051 1 1 1 1 H64 bmse000927 5 17 1 2.051 1 1 1 1 H55 bmse000927 5 17 1 2.051 1 1 1 1 H56 bmse000927 5 17 1 2.051 1 1 1 1 H61 bmse000927 5 17 1 2.051 1 1 1 1 H62 bmse000927 5 17 1 2.051 1 1 1 1 H53 bmse000927 5 17 1 2.051 1 1 1 1 H54 bmse000927 5 17 2 32.709 1 1 1 1 C14 bmse000927 5 17 2 32.709 1 1 1 1 C6 bmse000927 5 17 2 32.709 1 1 1 1 C5 bmse000927 5 17 2 32.709 1 1 1 1 C13 bmse000927 5 17 2 32.709 1 1 1 1 C9 bmse000927 5 17 2 32.709 1 1 1 1 C12 bmse000927 5 17 2 32.709 1 1 1 1 C8 bmse000927 5 18 ? ? 1 1 1 1 ? bmse000927 5 18 1 1.913 1 1 1 1 H65 bmse000927 5 18 1 1.913 1 1 1 1 H66 bmse000927 5 18 1 1.913 1 1 1 1 H49 bmse000927 5 18 1 1.913 1 1 1 1 H50 bmse000927 5 18 1 1.913 1 1 1 1 H47 bmse000927 5 18 1 1.913 1 1 1 1 H48 bmse000927 5 18 1 1.913 1 1 1 1 H63 bmse000927 5 18 1 1.913 1 1 1 1 H64 bmse000927 5 18 1 1.913 1 1 1 1 H55 bmse000927 5 18 1 1.913 1 1 1 1 H56 bmse000927 5 18 1 1.913 1 1 1 1 H61 bmse000927 5 18 1 1.913 1 1 1 1 H62 bmse000927 5 18 1 1.913 1 1 1 1 H53 bmse000927 5 18 1 1.913 1 1 1 1 H54 bmse000927 5 18 2 32.709 1 1 1 1 C14 bmse000927 5 18 2 32.709 1 1 1 1 C6 bmse000927 5 18 2 32.709 1 1 1 1 C5 bmse000927 5 18 2 32.709 1 1 1 1 C13 bmse000927 5 18 2 32.709 1 1 1 1 C9 bmse000927 5 18 2 32.709 1 1 1 1 C12 bmse000927 5 18 2 32.709 1 1 1 1 C8 bmse000927 5 19 1 1.615 1 1 1 1 H45 bmse000927 5 19 1 1.615 1 1 1 1 H46 bmse000927 5 19 2 31.508 1 1 1 1 C4 bmse000927 5 20 1 1.169 1 1 1 1 H45 bmse000927 5 20 1 1.169 1 1 1 1 H46 bmse000927 5 20 2 31.534 1 1 1 1 C4 bmse000927 5 21 ? ? 1 1 1 1 ? bmse000927 5 21 1 1.261 1 1 1 1 H65 bmse000927 5 21 1 1.261 1 1 1 1 H66 bmse000927 5 21 1 1.261 1 1 1 1 H49 bmse000927 5 21 1 1.261 1 1 1 1 H50 bmse000927 5 21 1 1.261 1 1 1 1 H47 bmse000927 5 21 1 1.261 1 1 1 1 H48 bmse000927 5 21 1 1.261 1 1 1 1 H63 bmse000927 5 21 1 1.261 1 1 1 1 H64 bmse000927 5 21 1 1.261 1 1 1 1 H55 bmse000927 5 21 1 1.261 1 1 1 1 H56 bmse000927 5 21 1 1.261 1 1 1 1 H61 bmse000927 5 21 1 1.261 1 1 1 1 H62 bmse000927 5 21 1 1.261 1 1 1 1 H53 bmse000927 5 21 1 1.261 1 1 1 1 H54 bmse000927 5 21 2 30.332 1 1 1 1 C14 bmse000927 5 21 2 30.332 1 1 1 1 C6 bmse000927 5 21 2 30.332 1 1 1 1 C5 bmse000927 5 21 2 30.332 1 1 1 1 C13 bmse000927 5 21 2 30.332 1 1 1 1 C9 bmse000927 5 21 2 30.332 1 1 1 1 C12 bmse000927 5 21 2 30.332 1 1 1 1 C8 bmse000927 5 22 ? ? 1 1 1 1 ? bmse000927 5 22 1 1.421 1 1 1 1 H65 bmse000927 5 22 1 1.421 1 1 1 1 H66 bmse000927 5 22 1 1.421 1 1 1 1 H49 bmse000927 5 22 1 1.421 1 1 1 1 H50 bmse000927 5 22 1 1.421 1 1 1 1 H47 bmse000927 5 22 1 1.421 1 1 1 1 H48 bmse000927 5 22 1 1.421 1 1 1 1 H63 bmse000927 5 22 1 1.421 1 1 1 1 H64 bmse000927 5 22 1 1.421 1 1 1 1 H55 bmse000927 5 22 1 1.421 1 1 1 1 H56 bmse000927 5 22 1 1.421 1 1 1 1 H61 bmse000927 5 22 1 1.421 1 1 1 1 H62 bmse000927 5 22 1 1.421 1 1 1 1 H53 bmse000927 5 22 1 1.421 1 1 1 1 H54 bmse000927 5 22 2 30.358 1 1 1 1 C14 bmse000927 5 22 2 30.358 1 1 1 1 C6 bmse000927 5 22 2 30.358 1 1 1 1 C5 bmse000927 5 22 2 30.358 1 1 1 1 C13 bmse000927 5 22 2 30.358 1 1 1 1 C9 bmse000927 5 22 2 30.358 1 1 1 1 C12 bmse000927 5 22 2 30.358 1 1 1 1 C8 bmse000927 5 23 ? ? 1 1 1 1 ? bmse000927 5 23 1 1.402 1 1 1 1 H65 bmse000927 5 23 1 1.402 1 1 1 1 H66 bmse000927 5 23 1 1.402 1 1 1 1 H49 bmse000927 5 23 1 1.402 1 1 1 1 H50 bmse000927 5 23 1 1.402 1 1 1 1 H47 bmse000927 5 23 1 1.402 1 1 1 1 H48 bmse000927 5 23 1 1.402 1 1 1 1 H63 bmse000927 5 23 1 1.402 1 1 1 1 H64 bmse000927 5 23 1 1.402 1 1 1 1 H55 bmse000927 5 23 1 1.402 1 1 1 1 H56 bmse000927 5 23 1 1.402 1 1 1 1 H61 bmse000927 5 23 1 1.402 1 1 1 1 H62 bmse000927 5 23 1 1.402 1 1 1 1 H53 bmse000927 5 23 1 1.402 1 1 1 1 H54 bmse000927 5 23 2 28.738 1 1 1 1 C14 bmse000927 5 23 2 28.738 1 1 1 1 C6 bmse000927 5 23 2 28.738 1 1 1 1 C5 bmse000927 5 23 2 28.738 1 1 1 1 C13 bmse000927 5 23 2 28.738 1 1 1 1 C9 bmse000927 5 23 2 28.738 1 1 1 1 C12 bmse000927 5 23 2 28.738 1 1 1 1 C8 bmse000927 5 24 ? ? 1 1 1 1 ? bmse000927 5 24 1 1.727 1 1 1 1 H65 bmse000927 5 24 1 1.727 1 1 1 1 H66 bmse000927 5 24 1 1.727 1 1 1 1 H49 bmse000927 5 24 1 1.727 1 1 1 1 H50 bmse000927 5 24 1 1.727 1 1 1 1 H47 bmse000927 5 24 1 1.727 1 1 1 1 H48 bmse000927 5 24 1 1.727 1 1 1 1 H63 bmse000927 5 24 1 1.727 1 1 1 1 H64 bmse000927 5 24 1 1.727 1 1 1 1 H55 bmse000927 5 24 1 1.727 1 1 1 1 H56 bmse000927 5 24 1 1.727 1 1 1 1 H61 bmse000927 5 24 1 1.727 1 1 1 1 H62 bmse000927 5 24 1 1.727 1 1 1 1 H53 bmse000927 5 24 1 1.727 1 1 1 1 H54 bmse000927 5 24 2 27.275 1 1 1 1 C14 bmse000927 5 24 2 27.275 1 1 1 1 C6 bmse000927 5 24 2 27.275 1 1 1 1 C5 bmse000927 5 24 2 27.275 1 1 1 1 C13 bmse000927 5 24 2 27.275 1 1 1 1 C9 bmse000927 5 24 2 27.275 1 1 1 1 C12 bmse000927 5 24 2 27.275 1 1 1 1 C8 bmse000927 5 25 ? ? 1 1 1 1 ? bmse000927 5 25 1 1.144 1 1 1 1 H65 bmse000927 5 25 1 1.144 1 1 1 1 H66 bmse000927 5 25 1 1.144 1 1 1 1 H49 bmse000927 5 25 1 1.144 1 1 1 1 H50 bmse000927 5 25 1 1.144 1 1 1 1 H47 bmse000927 5 25 1 1.144 1 1 1 1 H48 bmse000927 5 25 1 1.144 1 1 1 1 H63 bmse000927 5 25 1 1.144 1 1 1 1 H64 bmse000927 5 25 1 1.144 1 1 1 1 H55 bmse000927 5 25 1 1.144 1 1 1 1 H56 bmse000927 5 25 1 1.144 1 1 1 1 H61 bmse000927 5 25 1 1.144 1 1 1 1 H62 bmse000927 5 25 1 1.144 1 1 1 1 H53 bmse000927 5 25 1 1.144 1 1 1 1 H54 bmse000927 5 25 2 27.275 1 1 1 1 C14 bmse000927 5 25 2 27.275 1 1 1 1 C6 bmse000927 5 25 2 27.275 1 1 1 1 C5 bmse000927 5 25 2 27.275 1 1 1 1 C13 bmse000927 5 25 2 27.275 1 1 1 1 C9 bmse000927 5 25 2 27.275 1 1 1 1 C12 bmse000927 5 25 2 27.275 1 1 1 1 C8 bmse000927 5 26 1 2.138 1 1 1 1 H71 bmse000927 5 26 1 2.138 1 1 1 1 H75 bmse000927 5 26 1 2.138 1 1 1 1 H72 bmse000927 5 26 1 2.138 1 1 1 1 H68 bmse000927 5 26 2 26.256 1 1 1 1 C19 bmse000927 5 26 2 26.256 1 1 1 1 C24 bmse000927 5 26 2 26.256 1 1 1 1 C20 bmse000927 5 26 2 26.256 1 1 1 1 C16 bmse000927 5 27 ? ? 1 1 1 1 ? bmse000927 5 27 1 1.629 1 1 1 1 H65 bmse000927 5 27 1 1.629 1 1 1 1 H66 bmse000927 5 27 1 1.629 1 1 1 1 H49 bmse000927 5 27 1 1.629 1 1 1 1 H50 bmse000927 5 27 1 1.629 1 1 1 1 H47 bmse000927 5 27 1 1.629 1 1 1 1 H48 bmse000927 5 27 1 1.629 1 1 1 1 H63 bmse000927 5 27 1 1.629 1 1 1 1 H64 bmse000927 5 27 1 1.629 1 1 1 1 H55 bmse000927 5 27 1 1.629 1 1 1 1 H56 bmse000927 5 27 1 1.629 1 1 1 1 H61 bmse000927 5 27 1 1.629 1 1 1 1 H62 bmse000927 5 27 1 1.629 1 1 1 1 H53 bmse000927 5 27 1 1.629 1 1 1 1 H54 bmse000927 5 27 2 22.808 1 1 1 1 C14 bmse000927 5 27 2 22.808 1 1 1 1 C6 bmse000927 5 27 2 22.808 1 1 1 1 C5 bmse000927 5 27 2 22.808 1 1 1 1 C13 bmse000927 5 27 2 22.808 1 1 1 1 C9 bmse000927 5 27 2 22.808 1 1 1 1 C12 bmse000927 5 27 2 22.808 1 1 1 1 C8 bmse000927 5 28 ? ? 1 1 1 1 ? bmse000927 5 28 1 0.947 1 1 1 1 H65 bmse000927 5 28 1 0.947 1 1 1 1 H66 bmse000927 5 28 1 0.947 1 1 1 1 H49 bmse000927 5 28 1 0.947 1 1 1 1 H50 bmse000927 5 28 1 0.947 1 1 1 1 H47 bmse000927 5 28 1 0.947 1 1 1 1 H48 bmse000927 5 28 1 0.947 1 1 1 1 H63 bmse000927 5 28 1 0.947 1 1 1 1 H64 bmse000927 5 28 1 0.947 1 1 1 1 H55 bmse000927 5 28 1 0.947 1 1 1 1 H56 bmse000927 5 28 1 0.947 1 1 1 1 H61 bmse000927 5 28 1 0.947 1 1 1 1 H62 bmse000927 5 28 1 0.947 1 1 1 1 H53 bmse000927 5 28 1 0.947 1 1 1 1 H54 bmse000927 5 28 2 22.846 1 1 1 1 C14 bmse000927 5 28 2 22.846 1 1 1 1 C6 bmse000927 5 28 2 22.846 1 1 1 1 C5 bmse000927 5 28 2 22.846 1 1 1 1 C13 bmse000927 5 28 2 22.846 1 1 1 1 C9 bmse000927 5 28 2 22.846 1 1 1 1 C12 bmse000927 5 28 2 22.846 1 1 1 1 C8 bmse000927 5 29 1 0.804 1 1 1 1 H39 bmse000927 5 29 1 0.804 1 1 1 1 H41 bmse000927 5 29 1 0.804 1 1 1 1 H40 bmse000927 5 29 2 22.649 1 1 1 1 C2 bmse000927 5 30 1 0.912 1 1 1 1 H36 bmse000927 5 30 1 0.912 1 1 1 1 H37 bmse000927 5 30 1 0.912 1 1 1 1 H38 bmse000927 5 30 2 17.052 1 1 1 1 C1 bmse000927 5 31 1 0.578 1 1 1 1 H44 bmse000927 5 31 1 0.578 1 1 1 1 H42 bmse000927 5 31 1 0.578 1 1 1 1 H43 bmse000927 5 31 2 12.425 1 1 1 1 C3 bmse000927 5 stop_ save_