data_bmse000961 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000961 _Entry.Title cholesteryl_sulfate _Entry.Version_type update _Entry.Submission_date 2012-05-17 _Entry.Accession_date 2012-05-17 _Entry.Last_release_date 2012-11-23 _Entry.Original_release_date 2012-05-17 _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/BMSE000961 _Entry.BMRB_internal_directory_name cholesteryl_sulfate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000961 2 Mark Anderson E. bmse000961 3 John Markley L. bmse000961 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 bmse000961 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000961 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000961 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 bmse000961 '1H chemical shifts' 259 bmse000961 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 . . 2012-05-17 2012-05-17 original BMRB 'Original spectra from MMC' bmse000961 2 . . 2012-09-13 2012-05-17 update BMRB 'Added PubChem SID 144080962 to database loop' bmse000961 3 . . 2012-09-18 2012-05-17 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000961 4 . . 2012-10-17 2012-05-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000961 5 . . 2012-11-23 2012-05-17 update BMRB 'removed existing spectral peaks' bmse000961 6 . . 2012-11-23 2012-05-17 update BMRB 'Updating assignments with fixed assignment file' bmse000961 7 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000961 8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000961 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000961 _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. bmse000961 1 2 T. Barrett T. ? bmse000961 1 3 D. Benson D. A. bmse000961 1 4 S. Bryant S. H. bmse000961 1 5 K. Canese K. ? bmse000961 1 6 V. Chetvenin V. ? bmse000961 1 7 D. Church D. M. bmse000961 1 8 M. DiCuccio M. ? bmse000961 1 9 R. Edgar R. ? bmse000961 1 10 S. Federhen S. ? bmse000961 1 11 L. Geer L. Y. bmse000961 1 12 W. Helmberg W. ? bmse000961 1 13 Y. Kapustin Y. ? bmse000961 1 14 D. Kenton D. L. bmse000961 1 15 O. Khovayko O. ? bmse000961 1 16 D. Lipman D. J. bmse000961 1 17 T. Madden T. L. bmse000961 1 18 D. Maglott D. R. bmse000961 1 19 J. Ostell J. ? bmse000961 1 20 K. Pruitt K. D. bmse000961 1 21 G. Schuler G. D. bmse000961 1 22 L. Schriml L. M. bmse000961 1 23 E. Sequeira E. ? bmse000961 1 24 S. Sherry S. T. bmse000961 1 25 K. Sirotkin K. ? bmse000961 1 26 A. Souvorov A. ? bmse000961 1 27 G. Starchenko G. ? bmse000961 1 28 T. Suzek T. O. bmse000961 1 29 R. Tatusov R. ? bmse000961 1 30 T. Tatusova T. A. bmse000961 1 31 L. Bagner L. ? bmse000961 1 32 E. Yaschenko E. ? bmse000961 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000961 _Assembly.ID 1 _Assembly.Name Sodium _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 'cholesteryl sulfate' 1 $cholesteryl-sulfate yes native no no bmse000961 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cholesteryl-sulfate _Entity.Sf_category entity _Entity.Sf_framecode cholesteryl-sulfate _Entity.Entry_ID bmse000961 _Entity.ID 1 _Entity.Name 'cholesteryl sulfate' _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 bmse000961 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 bmse000961 _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 $cholesteryl-sulfate 'not applicable' bmse000961 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 bmse000961 _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 $cholesteryl-sulfate 'chemical synthesis' bmse000961 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 bmse000961 _Chem_comp.ID 1 _Chem_comp.Name 'cholesteryl sulfate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000961 _Chem_comp.InChI_code InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H46 O4 S' _Chem_comp.Formula_weight 466.71674 _Chem_comp.Formula_mono_iso_wt_nat 466.311680655 _Chem_comp.Formula_mono_iso_wt_13C 493.4022612756 _Chem_comp.Formula_mono_iso_wt_15N 466.311680655 _Chem_comp.Formula_mono_iso_wt_13C_15N 493.4022612756 _Chem_comp.Image_file_name bmse000961.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000961.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 'Cholest-5-en-3-ol (3beta)-, hydrogen sulfate (9CI)' synonym bmse000961 1 'Cholesterol 3-sulfate' synonym bmse000961 1 'Cholest-5-en-3-ol (3beta)-, hydrogen sulfate' synonym bmse000961 1 'Cholesterol sulfate' synonym bmse000961 1 'Cholesterol, hydrogen sulfate (7CI,8CI)' synonym bmse000961 1 'Cholesterol hydrogen sulfate' synonym bmse000961 1 'Cholesterol sulfic acid' synonym bmse000961 1 'Cholesteryl sodium sulfate' synonym bmse000961 1 'cholesterol sulfate' synonym bmse000961 1 Chol-sulf synonym bmse000961 1 '5-Cholesten-3beta-ol sulfate sodium salt' synonym bmse000961 1 'cholesteryl sulfate' synonym bmse000961 1 'CHOLEST-5-EN-3-YL HYDROGEN SULFATE' synonym bmse000961 1 'cholest-5-en-3-ol, hydrogen sulfate, (3beta)-' synonym bmse000961 1 'Sodium cholesteryl sulfate' synonym bmse000961 1 'Cholest-5-en-3beta-ol sulfate' synonym bmse000961 1 'cholest-5-en-3beta-yl hydrogen sulfate' synonym bmse000961 1 'Y5-Cholesten-3beta-yl sulfate' synonym bmse000961 1 '5-Cholesten-3b-yl sulfate' synonym bmse000961 1 'Cholesteryl sulfate' synonym bmse000961 1 'cholesterol sulphate' synonym bmse000961 1 C9523_SIGMA synonym bmse000961 1 'Cholesterol 3-sulfate sodium salt' synonym bmse000961 1 'Cholesteryl sulfate sodium salt' synonym bmse000961 1 'Cholest-5-en-3b-ol sulfate' synonym bmse000961 1 ; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate ; synonym bmse000961 1 CMC_13400 synonym bmse000961 1 HMDB00653 synonym bmse000961 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/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 ; INCHI na na bmse000961 1 InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHI ALATIS 3.003 bmse000961 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 ; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate ; PUBCHEM_IUPAC_NAME bmse000961 1 ; sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000961 1 ; [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000961 1 ; sulfuric acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester ; PUBCHEM_IUPAC_CAS_NAME bmse000961 1 ; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000961 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C bmse000961 1 isomeric C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C bmse000961 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 S32 S 3.4022 -2.9990 1 bmse000961 1 O31 O 4.2663 -3.5023 2 bmse000961 1 O28 O 2.5381 -2.4956 3 bmse000961 1 O29 O 2.8989 -3.8631 4 bmse000961 1 O30 O 3.9056 -2.1349 5 bmse000961 1 C27 C 9.6594 -0.4500 6 bmse000961 1 C24 C 9.6594 -1.4500 7 bmse000961 1 C22 C 8.7934 -1.9500 8 bmse000961 1 C25 C 7.9273 -1.4500 9 bmse000961 1 C23 C 10.6056 -0.1452 10 bmse000961 1 C16 C 8.7934 0.0500 11 bmse000961 1 C26 C 7.0173 -1.9568 12 bmse000961 1 C12 C 10.6056 -1.7547 13 bmse000961 1 C14 C 7.9273 -0.4500 14 bmse000961 1 C11 C 11.1892 -0.9500 15 bmse000961 1 C10 C 8.8094 -2.9915 16 bmse000961 1 C19 C 10.9163 0.8053 17 bmse000961 1 C5 C 9.6594 0.5500 18 bmse000961 1 C20 C 7.0093 -2.9984 19 bmse000961 1 C15 C 6.0905 -1.3927 20 bmse000961 1 C9 C 7.9114 -3.5192 21 bmse000961 1 C4 C 7.0250 -0.9568 22 bmse000961 1 C17 C 6.0739 -3.5481 23 bmse000961 1 C13 C 5.1426 -1.9207 24 bmse000961 1 C8 C 11.8948 1.0115 25 bmse000961 1 C21 C 5.1343 -3.0056 26 bmse000961 1 C3 C 10.2484 1.5496 27 bmse000961 1 C6 C 12.2054 1.9620 28 bmse000961 1 C7 C 13.1840 2.1682 29 bmse000961 1 C18 C 13.4946 3.1188 30 bmse000961 1 C1 C 14.4731 3.3250 31 bmse000961 1 C2 C 12.8268 3.8631 32 bmse000961 1 H76 H 9.7493 -2.2952 33 bmse000961 1 H74 H 9.5328 -2.3693 34 bmse000961 1 H77 H 8.6635 -1.0250 35 bmse000961 1 H75 H 11.4453 -0.0134 36 bmse000961 1 H67 H 9.1919 0.5250 37 bmse000961 1 H68 H 8.3948 0.5250 38 bmse000961 1 H59 H 10.3546 -2.3216 39 bmse000961 1 H60 H 11.1430 -2.0639 40 bmse000961 1 H63 H 7.7153 0.1326 41 bmse000961 1 H64 H 7.3168 -0.5576 42 bmse000961 1 H57 H 11.6501 -1.3647 43 bmse000961 1 H58 H 11.6501 -0.5352 44 bmse000961 1 H55 H 9.0275 -3.5719 45 bmse000961 1 H56 H 9.4186 -2.8760 46 bmse000961 1 H72 H 10.3096 0.6774 47 bmse000961 1 H47 H 10.2794 0.5500 48 bmse000961 1 H46 H 9.6594 1.1700 49 bmse000961 1 H45 H 9.0394 0.5500 50 bmse000961 1 H65 H 6.4987 -0.9261 51 bmse000961 1 H66 H 5.7006 -0.9107 52 bmse000961 1 H54 H 7.9138 -4.1392 53 bmse000961 1 H43 H 7.6450 -0.9616 54 bmse000961 1 H42 H 7.0298 -0.3369 55 bmse000961 1 H44 H 6.4051 -0.9521 56 bmse000961 1 H69 H 5.6766 -4.0241 57 bmse000961 1 H70 H 6.4748 -4.0210 58 bmse000961 1 H61 H 4.9381 -1.3354 59 bmse000961 1 H62 H 4.5310 -2.0221 60 bmse000961 1 H52 H 11.9153 0.3918 61 bmse000961 1 H53 H 12.5086 0.9242 62 bmse000961 1 H73 H 4.5991 -2.6926 63 bmse000961 1 H39 H 10.7099 1.9636 64 bmse000961 1 H40 H 9.8344 2.0110 65 bmse000961 1 H41 H 9.7870 1.1355 66 bmse000961 1 H48 H 12.1849 2.5817 67 bmse000961 1 H49 H 11.5916 2.0494 68 bmse000961 1 H50 H 13.2045 1.5486 69 bmse000961 1 H51 H 13.7978 2.0809 70 bmse000961 1 H71 H 13.6872 3.7081 71 bmse000961 1 H35 H 14.6010 2.7183 72 bmse000961 1 H38 H 13.2882 4.2771 73 bmse000961 1 H37 H 12.4127 4.3245 74 bmse000961 1 H36 H 12.3653 3.4490 75 bmse000961 1 H34 H 15.0798 3.4528 76 bmse000961 1 H33 H 14.3453 3.9316 77 bmse000961 1 H78 H 2.0000 -2.8036 78 bmse000961 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S32 S1 BMRB bmse000961 1 O31 O2 BMRB bmse000961 1 O28 O3 BMRB bmse000961 1 O29 O4 BMRB bmse000961 1 O30 O5 BMRB bmse000961 1 C27 C6 BMRB bmse000961 1 C24 C7 BMRB bmse000961 1 C22 C8 BMRB bmse000961 1 C25 C9 BMRB bmse000961 1 C23 C10 BMRB bmse000961 1 C16 C11 BMRB bmse000961 1 C26 C12 BMRB bmse000961 1 C12 C13 BMRB bmse000961 1 C14 C14 BMRB bmse000961 1 C11 C15 BMRB bmse000961 1 C10 C16 BMRB bmse000961 1 C19 C17 BMRB bmse000961 1 C5 C18 BMRB bmse000961 1 C20 C19 BMRB bmse000961 1 C15 C20 BMRB bmse000961 1 C9 C21 BMRB bmse000961 1 C4 C22 BMRB bmse000961 1 C17 C23 BMRB bmse000961 1 C13 C24 BMRB bmse000961 1 C8 C25 BMRB bmse000961 1 C21 C26 BMRB bmse000961 1 C3 C27 BMRB bmse000961 1 C6 C28 BMRB bmse000961 1 C7 C29 BMRB bmse000961 1 C18 C30 BMRB bmse000961 1 C1 C31 BMRB bmse000961 1 C2 C32 BMRB bmse000961 1 H76 H33 BMRB bmse000961 1 H74 H34 BMRB bmse000961 1 H77 H35 BMRB bmse000961 1 H75 H36 BMRB bmse000961 1 H67 H37 BMRB bmse000961 1 H68 H38 BMRB bmse000961 1 H59 H39 BMRB bmse000961 1 H60 H40 BMRB bmse000961 1 H63 H41 BMRB bmse000961 1 H64 H42 BMRB bmse000961 1 H57 H43 BMRB bmse000961 1 H58 H44 BMRB bmse000961 1 H55 H45 BMRB bmse000961 1 H56 H46 BMRB bmse000961 1 H72 H47 BMRB bmse000961 1 H47 H48 BMRB bmse000961 1 H46 H49 BMRB bmse000961 1 H45 H50 BMRB bmse000961 1 H65 H51 BMRB bmse000961 1 H66 H52 BMRB bmse000961 1 H54 H53 BMRB bmse000961 1 H43 H54 BMRB bmse000961 1 H42 H55 BMRB bmse000961 1 H44 H56 BMRB bmse000961 1 H69 H57 BMRB bmse000961 1 H70 H58 BMRB bmse000961 1 H61 H59 BMRB bmse000961 1 H62 H60 BMRB bmse000961 1 H52 H61 BMRB bmse000961 1 H53 H62 BMRB bmse000961 1 H73 H63 BMRB bmse000961 1 H39 H64 BMRB bmse000961 1 H40 H65 BMRB bmse000961 1 H41 H66 BMRB bmse000961 1 H48 H67 BMRB bmse000961 1 H49 H68 BMRB bmse000961 1 H50 H69 BMRB bmse000961 1 H51 H70 BMRB bmse000961 1 H71 H71 BMRB bmse000961 1 H35 H72 BMRB bmse000961 1 H38 H73 BMRB bmse000961 1 H37 H74 BMRB bmse000961 1 H36 H75 BMRB bmse000961 1 H34 H76 BMRB bmse000961 1 H33 H77 BMRB bmse000961 1 H78 H78 BMRB bmse000961 1 S32 S32 ALATIS bmse000961 1 O31 O31 ALATIS bmse000961 1 O28 O28 ALATIS bmse000961 1 O29 O29 ALATIS bmse000961 1 O30 O30 ALATIS bmse000961 1 C27 C27 ALATIS bmse000961 1 C24 C24 ALATIS bmse000961 1 C22 C22 ALATIS bmse000961 1 C25 C25 ALATIS bmse000961 1 C23 C23 ALATIS bmse000961 1 C16 C16 ALATIS bmse000961 1 C26 C26 ALATIS bmse000961 1 C12 C12 ALATIS bmse000961 1 C14 C14 ALATIS bmse000961 1 C11 C11 ALATIS bmse000961 1 C10 C10 ALATIS bmse000961 1 C19 C19 ALATIS bmse000961 1 C5 C5 ALATIS bmse000961 1 C20 C20 ALATIS bmse000961 1 C15 C15 ALATIS bmse000961 1 C9 C9 ALATIS bmse000961 1 C4 C4 ALATIS bmse000961 1 C17 C17 ALATIS bmse000961 1 C13 C13 ALATIS bmse000961 1 C8 C8 ALATIS bmse000961 1 C21 C21 ALATIS bmse000961 1 C3 C3 ALATIS bmse000961 1 C6 C6 ALATIS bmse000961 1 C7 C7 ALATIS bmse000961 1 C18 C18 ALATIS bmse000961 1 C1 C1 ALATIS bmse000961 1 C2 C2 ALATIS bmse000961 1 H76 H76 ALATIS bmse000961 1 H74 H74 ALATIS bmse000961 1 H77 H77 ALATIS bmse000961 1 H75 H75 ALATIS bmse000961 1 H67 H67 ALATIS bmse000961 1 H68 H68 ALATIS bmse000961 1 H59 H59 ALATIS bmse000961 1 H60 H60 ALATIS bmse000961 1 H63 H63 ALATIS bmse000961 1 H64 H64 ALATIS bmse000961 1 H57 H57 ALATIS bmse000961 1 H58 H58 ALATIS bmse000961 1 H55 H55 ALATIS bmse000961 1 H56 H56 ALATIS bmse000961 1 H72 H72 ALATIS bmse000961 1 H47 H47 ALATIS bmse000961 1 H46 H46 ALATIS bmse000961 1 H45 H45 ALATIS bmse000961 1 H65 H65 ALATIS bmse000961 1 H66 H66 ALATIS bmse000961 1 H54 H54 ALATIS bmse000961 1 H43 H43 ALATIS bmse000961 1 H42 H42 ALATIS bmse000961 1 H44 H44 ALATIS bmse000961 1 H69 H69 ALATIS bmse000961 1 H70 H70 ALATIS bmse000961 1 H61 H61 ALATIS bmse000961 1 H62 H62 ALATIS bmse000961 1 H52 H52 ALATIS bmse000961 1 H53 H53 ALATIS bmse000961 1 H73 H73 ALATIS bmse000961 1 H39 H39 ALATIS bmse000961 1 H40 H40 ALATIS bmse000961 1 H41 H41 ALATIS bmse000961 1 H48 H48 ALATIS bmse000961 1 H49 H49 ALATIS bmse000961 1 H50 H50 ALATIS bmse000961 1 H51 H51 ALATIS bmse000961 1 H71 H71 ALATIS bmse000961 1 H35 H35 ALATIS bmse000961 1 H38 H38 ALATIS bmse000961 1 H37 H37 ALATIS bmse000961 1 H36 H36 ALATIS bmse000961 1 H34 H34 ALATIS bmse000961 1 H33 H33 ALATIS bmse000961 1 H78 H78 ALATIS bmse000961 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 S32 O31 bmse000961 1 2 covalent SING S32 O28 bmse000961 1 3 covalent DOUB S32 O29 bmse000961 1 4 covalent DOUB S32 O30 bmse000961 1 5 covalent SING C21 O31 bmse000961 1 6 covalent SING O28 H78 bmse000961 1 7 covalent SING C27 C24 bmse000961 1 8 covalent SING C27 C23 bmse000961 1 9 covalent SING C27 C16 bmse000961 1 10 covalent SING C27 C5 bmse000961 1 11 covalent SING C24 C22 bmse000961 1 12 covalent SING C24 C12 bmse000961 1 13 covalent SING C24 H76 bmse000961 1 14 covalent SING C22 C25 bmse000961 1 15 covalent SING C22 C10 bmse000961 1 16 covalent SING C22 H74 bmse000961 1 17 covalent SING C25 C26 bmse000961 1 18 covalent SING C25 C14 bmse000961 1 19 covalent SING C25 H77 bmse000961 1 20 covalent SING C23 C11 bmse000961 1 21 covalent SING C23 C19 bmse000961 1 22 covalent SING C23 H75 bmse000961 1 23 covalent SING C16 C14 bmse000961 1 24 covalent SING C16 H67 bmse000961 1 25 covalent SING C16 H68 bmse000961 1 26 covalent SING C26 C20 bmse000961 1 27 covalent SING C26 C15 bmse000961 1 28 covalent SING C26 C4 bmse000961 1 29 covalent SING C12 C11 bmse000961 1 30 covalent SING C12 H59 bmse000961 1 31 covalent SING C12 H60 bmse000961 1 32 covalent SING C14 H63 bmse000961 1 33 covalent SING C14 H64 bmse000961 1 34 covalent SING C11 H57 bmse000961 1 35 covalent SING C11 H58 bmse000961 1 36 covalent SING C10 C9 bmse000961 1 37 covalent SING C10 H55 bmse000961 1 38 covalent SING C10 H56 bmse000961 1 39 covalent SING C19 C8 bmse000961 1 40 covalent SING C19 C3 bmse000961 1 41 covalent SING C19 H72 bmse000961 1 42 covalent SING C5 H47 bmse000961 1 43 covalent SING C5 H46 bmse000961 1 44 covalent SING C5 H45 bmse000961 1 45 covalent DOUB C20 C9 bmse000961 1 46 covalent SING C20 C17 bmse000961 1 47 covalent SING C15 C13 bmse000961 1 48 covalent SING C15 H65 bmse000961 1 49 covalent SING C15 H66 bmse000961 1 50 covalent SING C9 H54 bmse000961 1 51 covalent SING C4 H43 bmse000961 1 52 covalent SING C4 H42 bmse000961 1 53 covalent SING C4 H44 bmse000961 1 54 covalent SING C17 C21 bmse000961 1 55 covalent SING C17 H69 bmse000961 1 56 covalent SING C17 H70 bmse000961 1 57 covalent SING C13 C21 bmse000961 1 58 covalent SING C13 H61 bmse000961 1 59 covalent SING C13 H62 bmse000961 1 60 covalent SING C8 C6 bmse000961 1 61 covalent SING C8 H52 bmse000961 1 62 covalent SING C8 H53 bmse000961 1 63 covalent SING C21 H73 bmse000961 1 64 covalent SING C3 H39 bmse000961 1 65 covalent SING C3 H40 bmse000961 1 66 covalent SING C3 H41 bmse000961 1 67 covalent SING C6 C7 bmse000961 1 68 covalent SING C6 H48 bmse000961 1 69 covalent SING C6 H49 bmse000961 1 70 covalent SING C7 C18 bmse000961 1 71 covalent SING C7 H50 bmse000961 1 72 covalent SING C7 H51 bmse000961 1 73 covalent SING C18 C1 bmse000961 1 74 covalent SING C18 C2 bmse000961 1 75 covalent SING C18 H71 bmse000961 1 76 covalent SING C1 H35 bmse000961 1 77 covalent SING C1 H34 bmse000961 1 78 covalent SING C1 H33 bmse000961 1 79 covalent SING C2 H38 bmse000961 1 80 covalent SING C2 H37 bmse000961 1 81 covalent SING C2 H36 bmse000961 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 144080962 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 yes PubChem 65076 cid 'cholesteryl sulfate' 'matching entry' bmse000961 1 yes CAS 2864-50-8 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 yes 'Beilstein Registry Number' 3899884 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 yes 'MDL number' MFCD00079091 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 24893166 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 96024263 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 26697293 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 135651458 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 841304 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 104247774 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 135021924 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 85300926 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no PubChem 126523454 sid 'cholesteryl sulfate' 'matching entry' bmse000961 1 no 'CAS Registry' 1256-86-6 'registry number' 'cholesteryl sulfate' 'matching entry' bmse000961 1 no Sigma-Aldrich C9523_SIGMA ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no 811 HMDB00653 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no ChEBI CHEBI:41321 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no LipidMAPS LMST05020016 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no ChemIDplus 0001256866 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no IUPHAR-DB 2738 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no ChEMBL CHEMBL1231592 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no BIND 484 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no CCRIS 7559 ? 'cholesteryl sulfate' 'matching entry' bmse000961 1 no KEGG C18043 'compound ID' 'cholesteryl sulfate' 'matching entry' bmse000961 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 bmse000961 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000961 _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 'cholesteryl sulfate' 'natural abundance' 1 $cholesteryl-sulfate Solute 50 mM sigma 'Sodium cholesteryl sulfate' bmse000961 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000961 1 3 TMS ? ? ? Reference 250 uM ? ? bmse000961 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 bmse000961 _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 bmse000961 1 temperature 298 K bmse000961 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000961 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000961 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000961 1 Processing bmse000961 1 'Data analysis' bmse000961 1 'Peak picking' bmse000961 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 bmse000961 _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 bmse000961 _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 bmse000961 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000961 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000961 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000961 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000961 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000961 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000961 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000961 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000961 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000961 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000961 1 3 03.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000961 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000961 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000961 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000961 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000961 1 5 02.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000961 1 5 03.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000961 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000961 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000961 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000961 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000961 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000961 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000961 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000961 1 9 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000961 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000961 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000961 1 10 10 text/directory nmr/set01/ 'NMR experiment directory' bmse000961 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000961 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000961 1 10 02.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000961 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 bmse000961 _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 bmse000961 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000961 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 bmse000961 _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 bmse000961 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000961 1 3 '1D 13C' 1 $sample_1 bmse000961 1 4 '1D DEPT90' 1 $sample_1 bmse000961 1 5 '1D DEPT135' 1 $sample_1 bmse000961 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000961 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000961 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000961 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000961 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000961 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 bmse000961 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 C27 C 13 41.778 1 C6 bmse000961 1 2 1 1 1 C24 C 13 56.060 4 C7 bmse000961 1 3 1 1 1 C24 C 13 55.498 4 C7 bmse000961 1 4 1 1 1 C22 C 13 31.358 8 C8 bmse000961 1 5 1 1 1 C25 C 13 49.485 1 C9 bmse000961 1 6 1 1 1 C23 C 13 56.060 4 C10 bmse000961 1 7 1 1 1 C23 C 13 55.498 4 C10 bmse000961 1 8 1 1 1 C16 C 13 38.850 4 C11 bmse000961 1 9 1 1 1 C16 C 13 36.803 4 C11 bmse000961 1 10 1 1 1 C16 C 13 35.573 4 C11 bmse000961 1 11 1 1 1 C16 C 13 31.295 4 C11 bmse000961 1 12 1 1 1 C16 C 13 28.705 4 C11 bmse000961 1 13 1 1 1 C16 C 13 27.695 4 C11 bmse000961 1 14 1 1 1 C16 C 13 23.773 4 C11 bmse000961 1 15 1 1 1 C16 C 13 23.110 4 C11 bmse000961 1 16 1 1 1 C16 C 13 20.497 4 C11 bmse000961 1 17 1 1 1 C26 C 13 35.993 1 C12 bmse000961 1 18 1 1 1 C12 C 13 38.850 4 C13 bmse000961 1 19 1 1 1 C12 C 13 36.803 4 C13 bmse000961 1 20 1 1 1 C12 C 13 35.573 4 C13 bmse000961 1 21 1 1 1 C12 C 13 31.295 4 C13 bmse000961 1 22 1 1 1 C12 C 13 28.705 4 C13 bmse000961 1 23 1 1 1 C12 C 13 27.695 4 C13 bmse000961 1 24 1 1 1 C12 C 13 23.773 4 C13 bmse000961 1 25 1 1 1 C12 C 13 23.110 4 C13 bmse000961 1 26 1 1 1 C12 C 13 20.497 4 C13 bmse000961 1 27 1 1 1 C14 C 13 31.358 1 C14 bmse000961 1 28 1 1 1 C11 C 13 38.850 4 C15 bmse000961 1 29 1 1 1 C11 C 13 36.803 4 C15 bmse000961 1 30 1 1 1 C11 C 13 35.573 4 C15 bmse000961 1 31 1 1 1 C11 C 13 31.295 4 C15 bmse000961 1 32 1 1 1 C11 C 13 28.705 4 C15 bmse000961 1 33 1 1 1 C11 C 13 27.695 4 C15 bmse000961 1 34 1 1 1 C11 C 13 23.773 4 C15 bmse000961 1 35 1 1 1 C11 C 13 23.110 4 C15 bmse000961 1 36 1 1 1 C11 C 13 20.497 4 C15 bmse000961 1 37 1 1 1 C10 C 13 38.850 4 C16 bmse000961 1 38 1 1 1 C10 C 13 36.803 4 C16 bmse000961 1 39 1 1 1 C10 C 13 35.573 4 C16 bmse000961 1 40 1 1 1 C10 C 13 31.295 4 C16 bmse000961 1 41 1 1 1 C10 C 13 28.705 4 C16 bmse000961 1 42 1 1 1 C10 C 13 27.695 4 C16 bmse000961 1 43 1 1 1 C10 C 13 23.773 4 C16 bmse000961 1 44 1 1 1 C10 C 13 23.110 4 C16 bmse000961 1 45 1 1 1 C10 C 13 20.497 4 C16 bmse000961 1 46 1 1 1 C19 C 13 35.105 1 C17 bmse000961 1 47 1 1 1 C5 C 13 11.588 1 C18 bmse000961 1 48 1 1 1 C20 C 13 140.629 1 C19 bmse000961 1 49 1 1 1 C15 C 13 38.850 4 C20 bmse000961 1 50 1 1 1 C15 C 13 36.803 4 C20 bmse000961 1 51 1 1 1 C15 C 13 35.573 4 C20 bmse000961 1 52 1 1 1 C15 C 13 31.295 4 C20 bmse000961 1 53 1 1 1 C15 C 13 28.705 4 C20 bmse000961 1 54 1 1 1 C15 C 13 27.695 4 C20 bmse000961 1 55 1 1 1 C15 C 13 23.773 4 C20 bmse000961 1 56 1 1 1 C15 C 13 23.110 4 C20 bmse000961 1 57 1 1 1 C15 C 13 20.497 4 C20 bmse000961 1 58 1 1 1 C9 C 13 120.982 1 C21 bmse000961 1 59 1 1 1 C4 C 13 18.958 1 C22 bmse000961 1 60 1 1 1 C17 C 13 38.850 4 C23 bmse000961 1 61 1 1 1 C17 C 13 36.803 4 C23 bmse000961 1 62 1 1 1 C17 C 13 35.573 4 C23 bmse000961 1 63 1 1 1 C17 C 13 31.295 4 C23 bmse000961 1 64 1 1 1 C17 C 13 28.705 4 C23 bmse000961 1 65 1 1 1 C17 C 13 27.695 4 C23 bmse000961 1 66 1 1 1 C17 C 13 23.773 4 C23 bmse000961 1 67 1 1 1 C17 C 13 23.110 4 C23 bmse000961 1 68 1 1 1 C17 C 13 20.497 4 C23 bmse000961 1 69 1 1 1 C13 C 13 38.850 4 C24 bmse000961 1 70 1 1 1 C13 C 13 36.803 4 C24 bmse000961 1 71 1 1 1 C13 C 13 35.573 4 C24 bmse000961 1 72 1 1 1 C13 C 13 31.295 4 C24 bmse000961 1 73 1 1 1 C13 C 13 28.705 4 C24 bmse000961 1 74 1 1 1 C13 C 13 27.695 4 C24 bmse000961 1 75 1 1 1 C13 C 13 23.773 4 C24 bmse000961 1 76 1 1 1 C13 C 13 23.110 4 C24 bmse000961 1 77 1 1 1 C13 C 13 20.497 4 C24 bmse000961 1 78 1 1 1 C8 C 13 38.850 4 C25 bmse000961 1 79 1 1 1 C8 C 13 36.803 4 C25 bmse000961 1 80 1 1 1 C8 C 13 35.573 4 C25 bmse000961 1 81 1 1 1 C8 C 13 31.295 4 C25 bmse000961 1 82 1 1 1 C8 C 13 28.705 4 C25 bmse000961 1 83 1 1 1 C8 C 13 27.695 4 C25 bmse000961 1 84 1 1 1 C8 C 13 23.773 4 C25 bmse000961 1 85 1 1 1 C8 C 13 23.110 4 C25 bmse000961 1 86 1 1 1 C8 C 13 20.497 4 C25 bmse000961 1 87 1 1 1 C21 C 13 75.168 1 C26 bmse000961 1 88 1 1 1 C3 C 13 18.467 1 C27 bmse000961 1 89 1 1 1 C6 C 13 38.850 4 C28 bmse000961 1 90 1 1 1 C6 C 13 36.803 4 C28 bmse000961 1 91 1 1 1 C6 C 13 35.573 4 C28 bmse000961 1 92 1 1 1 C6 C 13 31.295 4 C28 bmse000961 1 93 1 1 1 C6 C 13 28.705 4 C28 bmse000961 1 94 1 1 1 C6 C 13 27.695 4 C28 bmse000961 1 95 1 1 1 C6 C 13 23.773 4 C28 bmse000961 1 96 1 1 1 C6 C 13 23.110 4 C28 bmse000961 1 97 1 1 1 C6 C 13 20.497 4 C28 bmse000961 1 98 1 1 1 C7 C 13 38.850 4 C29 bmse000961 1 99 1 1 1 C7 C 13 36.803 4 C29 bmse000961 1 100 1 1 1 C7 C 13 35.573 4 C29 bmse000961 1 101 1 1 1 C7 C 13 31.295 4 C29 bmse000961 1 102 1 1 1 C7 C 13 28.705 4 C29 bmse000961 1 103 1 1 1 C7 C 13 27.695 4 C29 bmse000961 1 104 1 1 1 C7 C 13 23.773 4 C29 bmse000961 1 105 1 1 1 C7 C 13 23.110 4 C29 bmse000961 1 106 1 1 1 C7 C 13 20.497 4 C29 bmse000961 1 107 1 1 1 C18 C 13 27.297 1 C30 bmse000961 1 108 1 1 1 C1 C 13 22.572 2 C31 bmse000961 1 109 1 1 1 C1 C 13 22.303 2 C31 bmse000961 1 110 1 1 1 C2 C 13 22.572 2 C32 bmse000961 1 111 1 1 1 C2 C 13 22.303 2 C32 bmse000961 1 112 1 1 1 H76 H 1 0.992 4 H33 bmse000961 1 113 1 1 1 H76 H 1 2.373 4 H33 bmse000961 1 114 1 1 1 H76 H 1 2.136 4 H33 bmse000961 1 115 1 1 1 H76 H 1 1.913 4 H33 bmse000961 1 116 1 1 1 H76 H 1 1.783 4 H33 bmse000961 1 117 1 1 1 H76 H 1 1.216 4 H33 bmse000961 1 118 1 1 1 H76 H 1 1.105 4 H33 bmse000961 1 119 1 1 1 H76 H 1 1.503 4 H33 bmse000961 1 120 1 1 1 H76 H 1 1.360 4 H33 bmse000961 1 121 1 1 1 H74 H 1 0.899 4 H34 bmse000961 1 122 1 1 1 H77 H 1 1.384 4 H35 bmse000961 1 123 1 1 1 H75 H 1 0.992 4 H36 bmse000961 1 124 1 1 1 H75 H 1 2.373 4 H36 bmse000961 1 125 1 1 1 H75 H 1 2.136 4 H36 bmse000961 1 126 1 1 1 H75 H 1 1.913 4 H36 bmse000961 1 127 1 1 1 H75 H 1 1.783 4 H36 bmse000961 1 128 1 1 1 H75 H 1 1.216 4 H36 bmse000961 1 129 1 1 1 H75 H 1 1.105 4 H36 bmse000961 1 130 1 1 1 H75 H 1 1.503 4 H36 bmse000961 1 131 1 1 1 H75 H 1 1.360 4 H36 bmse000961 1 132 1 1 1 H67 H 1 0.992 4 H37 bmse000961 1 133 1 1 1 H67 H 1 2.373 4 H37 bmse000961 1 134 1 1 1 H67 H 1 2.136 4 H37 bmse000961 1 135 1 1 1 H67 H 1 1.913 4 H37 bmse000961 1 136 1 1 1 H67 H 1 1.783 4 H37 bmse000961 1 137 1 1 1 H67 H 1 1.216 4 H37 bmse000961 1 138 1 1 1 H67 H 1 1.105 4 H37 bmse000961 1 139 1 1 1 H67 H 1 1.503 4 H37 bmse000961 1 140 1 1 1 H67 H 1 1.360 4 H37 bmse000961 1 141 1 1 1 H68 H 1 0.992 4 H38 bmse000961 1 142 1 1 1 H68 H 1 2.373 4 H38 bmse000961 1 143 1 1 1 H68 H 1 2.136 4 H38 bmse000961 1 144 1 1 1 H68 H 1 1.913 4 H38 bmse000961 1 145 1 1 1 H68 H 1 1.783 4 H38 bmse000961 1 146 1 1 1 H68 H 1 1.216 4 H38 bmse000961 1 147 1 1 1 H68 H 1 1.105 4 H38 bmse000961 1 148 1 1 1 H68 H 1 1.503 4 H38 bmse000961 1 149 1 1 1 H68 H 1 1.360 4 H38 bmse000961 1 150 1 1 1 H59 H 1 0.992 4 H39 bmse000961 1 151 1 1 1 H59 H 1 2.373 4 H39 bmse000961 1 152 1 1 1 H59 H 1 2.136 4 H39 bmse000961 1 153 1 1 1 H59 H 1 1.913 4 H39 bmse000961 1 154 1 1 1 H59 H 1 1.783 4 H39 bmse000961 1 155 1 1 1 H59 H 1 1.216 4 H39 bmse000961 1 156 1 1 1 H59 H 1 1.105 4 H39 bmse000961 1 157 1 1 1 H59 H 1 1.503 4 H39 bmse000961 1 158 1 1 1 H59 H 1 1.360 4 H39 bmse000961 1 159 1 1 1 H60 H 1 0.992 4 H40 bmse000961 1 160 1 1 1 H60 H 1 2.373 4 H40 bmse000961 1 161 1 1 1 H60 H 1 2.136 4 H40 bmse000961 1 162 1 1 1 H60 H 1 1.913 4 H40 bmse000961 1 163 1 1 1 H60 H 1 1.783 4 H40 bmse000961 1 164 1 1 1 H60 H 1 1.216 4 H40 bmse000961 1 165 1 1 1 H60 H 1 1.105 4 H40 bmse000961 1 166 1 1 1 H60 H 1 1.503 4 H40 bmse000961 1 167 1 1 1 H60 H 1 1.360 4 H40 bmse000961 1 168 1 1 1 H63 H 1 0.992 4 H41 bmse000961 1 169 1 1 1 H63 H 1 2.373 4 H41 bmse000961 1 170 1 1 1 H63 H 1 2.136 4 H41 bmse000961 1 171 1 1 1 H63 H 1 1.913 4 H41 bmse000961 1 172 1 1 1 H63 H 1 1.783 4 H41 bmse000961 1 173 1 1 1 H63 H 1 1.216 4 H41 bmse000961 1 174 1 1 1 H63 H 1 1.105 4 H41 bmse000961 1 175 1 1 1 H63 H 1 1.503 4 H41 bmse000961 1 176 1 1 1 H63 H 1 1.360 4 H41 bmse000961 1 177 1 1 1 H64 H 1 0.992 4 H42 bmse000961 1 178 1 1 1 H64 H 1 2.373 4 H42 bmse000961 1 179 1 1 1 H64 H 1 2.136 4 H42 bmse000961 1 180 1 1 1 H64 H 1 1.913 4 H42 bmse000961 1 181 1 1 1 H64 H 1 1.783 4 H42 bmse000961 1 182 1 1 1 H64 H 1 1.216 4 H42 bmse000961 1 183 1 1 1 H64 H 1 1.105 4 H42 bmse000961 1 184 1 1 1 H64 H 1 1.503 4 H42 bmse000961 1 185 1 1 1 H64 H 1 1.360 4 H42 bmse000961 1 186 1 1 1 H57 H 1 0.992 4 H43 bmse000961 1 187 1 1 1 H57 H 1 2.373 4 H43 bmse000961 1 188 1 1 1 H57 H 1 2.136 4 H43 bmse000961 1 189 1 1 1 H57 H 1 1.913 4 H43 bmse000961 1 190 1 1 1 H57 H 1 1.783 4 H43 bmse000961 1 191 1 1 1 H57 H 1 1.216 4 H43 bmse000961 1 192 1 1 1 H57 H 1 1.105 4 H43 bmse000961 1 193 1 1 1 H57 H 1 1.503 4 H43 bmse000961 1 194 1 1 1 H57 H 1 1.360 4 H43 bmse000961 1 195 1 1 1 H58 H 1 0.992 4 H44 bmse000961 1 196 1 1 1 H58 H 1 2.373 4 H44 bmse000961 1 197 1 1 1 H58 H 1 2.136 4 H44 bmse000961 1 198 1 1 1 H58 H 1 1.913 4 H44 bmse000961 1 199 1 1 1 H58 H 1 1.783 4 H44 bmse000961 1 200 1 1 1 H58 H 1 1.216 4 H44 bmse000961 1 201 1 1 1 H58 H 1 1.105 4 H44 bmse000961 1 202 1 1 1 H58 H 1 1.503 4 H44 bmse000961 1 203 1 1 1 H58 H 1 1.360 4 H44 bmse000961 1 204 1 1 1 H55 H 1 0.992 4 H45 bmse000961 1 205 1 1 1 H55 H 1 2.373 4 H45 bmse000961 1 206 1 1 1 H55 H 1 2.136 4 H45 bmse000961 1 207 1 1 1 H55 H 1 1.913 4 H45 bmse000961 1 208 1 1 1 H55 H 1 1.783 4 H45 bmse000961 1 209 1 1 1 H55 H 1 1.216 4 H45 bmse000961 1 210 1 1 1 H55 H 1 1.105 4 H45 bmse000961 1 211 1 1 1 H55 H 1 1.503 4 H45 bmse000961 1 212 1 1 1 H55 H 1 1.360 4 H45 bmse000961 1 213 1 1 1 H56 H 1 0.992 4 H46 bmse000961 1 214 1 1 1 H56 H 1 2.373 4 H46 bmse000961 1 215 1 1 1 H56 H 1 2.136 4 H46 bmse000961 1 216 1 1 1 H56 H 1 1.913 4 H46 bmse000961 1 217 1 1 1 H56 H 1 1.783 4 H46 bmse000961 1 218 1 1 1 H56 H 1 1.216 4 H46 bmse000961 1 219 1 1 1 H56 H 1 1.105 4 H46 bmse000961 1 220 1 1 1 H56 H 1 1.503 4 H46 bmse000961 1 221 1 1 1 H56 H 1 1.360 4 H46 bmse000961 1 222 1 1 1 H72 H 1 0.992 4 H47 bmse000961 1 223 1 1 1 H72 H 1 2.373 4 H47 bmse000961 1 224 1 1 1 H72 H 1 2.136 4 H47 bmse000961 1 225 1 1 1 H72 H 1 1.913 4 H47 bmse000961 1 226 1 1 1 H72 H 1 1.783 4 H47 bmse000961 1 227 1 1 1 H72 H 1 1.216 4 H47 bmse000961 1 228 1 1 1 H72 H 1 1.105 4 H47 bmse000961 1 229 1 1 1 H72 H 1 1.503 4 H47 bmse000961 1 230 1 1 1 H72 H 1 1.360 4 H47 bmse000961 1 231 1 1 1 H47 H 1 0.651 1 H48 bmse000961 1 232 1 1 1 H46 H 1 0.651 1 H49 bmse000961 1 233 1 1 1 H45 H 1 0.651 1 H50 bmse000961 1 234 1 1 1 H65 H 1 0.992 4 H51 bmse000961 1 235 1 1 1 H65 H 1 2.373 4 H51 bmse000961 1 236 1 1 1 H65 H 1 2.136 4 H51 bmse000961 1 237 1 1 1 H65 H 1 1.913 4 H51 bmse000961 1 238 1 1 1 H65 H 1 1.783 4 H51 bmse000961 1 239 1 1 1 H65 H 1 1.216 4 H51 bmse000961 1 240 1 1 1 H65 H 1 1.105 4 H51 bmse000961 1 241 1 1 1 H65 H 1 1.503 4 H51 bmse000961 1 242 1 1 1 H65 H 1 1.360 4 H51 bmse000961 1 243 1 1 1 H66 H 1 0.992 4 H52 bmse000961 1 244 1 1 1 H66 H 1 2.373 4 H52 bmse000961 1 245 1 1 1 H66 H 1 2.136 4 H52 bmse000961 1 246 1 1 1 H66 H 1 1.913 4 H52 bmse000961 1 247 1 1 1 H66 H 1 1.783 4 H52 bmse000961 1 248 1 1 1 H66 H 1 1.216 4 H52 bmse000961 1 249 1 1 1 H66 H 1 1.105 4 H52 bmse000961 1 250 1 1 1 H66 H 1 1.503 4 H52 bmse000961 1 251 1 1 1 H66 H 1 1.360 4 H52 bmse000961 1 252 1 1 1 H54 H 1 5.280 1 H53 bmse000961 1 253 1 1 1 H43 H 1 0.947 1 H54 bmse000961 1 254 1 1 1 H42 H 1 0.947 1 H55 bmse000961 1 255 1 1 1 H44 H 1 0.947 1 H56 bmse000961 1 256 1 1 1 H69 H 1 0.992 4 H57 bmse000961 1 257 1 1 1 H69 H 1 2.373 4 H57 bmse000961 1 258 1 1 1 H69 H 1 2.136 4 H57 bmse000961 1 259 1 1 1 H69 H 1 1.913 4 H57 bmse000961 1 260 1 1 1 H69 H 1 1.783 4 H57 bmse000961 1 261 1 1 1 H69 H 1 1.216 4 H57 bmse000961 1 262 1 1 1 H69 H 1 1.105 4 H57 bmse000961 1 263 1 1 1 H69 H 1 1.503 4 H57 bmse000961 1 264 1 1 1 H69 H 1 1.360 4 H57 bmse000961 1 265 1 1 1 H70 H 1 0.992 4 H58 bmse000961 1 266 1 1 1 H70 H 1 2.373 4 H58 bmse000961 1 267 1 1 1 H70 H 1 2.136 4 H58 bmse000961 1 268 1 1 1 H70 H 1 1.913 4 H58 bmse000961 1 269 1 1 1 H70 H 1 1.783 4 H58 bmse000961 1 270 1 1 1 H70 H 1 1.216 4 H58 bmse000961 1 271 1 1 1 H70 H 1 1.105 4 H58 bmse000961 1 272 1 1 1 H70 H 1 1.503 4 H58 bmse000961 1 273 1 1 1 H70 H 1 1.360 4 H58 bmse000961 1 274 1 1 1 H61 H 1 0.992 4 H59 bmse000961 1 275 1 1 1 H61 H 1 2.373 4 H59 bmse000961 1 276 1 1 1 H61 H 1 2.136 4 H59 bmse000961 1 277 1 1 1 H61 H 1 1.913 4 H59 bmse000961 1 278 1 1 1 H61 H 1 1.783 4 H59 bmse000961 1 279 1 1 1 H61 H 1 1.216 4 H59 bmse000961 1 280 1 1 1 H61 H 1 1.105 4 H59 bmse000961 1 281 1 1 1 H61 H 1 1.503 4 H59 bmse000961 1 282 1 1 1 H61 H 1 1.360 4 H59 bmse000961 1 283 1 1 1 H62 H 1 0.992 4 H60 bmse000961 1 284 1 1 1 H62 H 1 2.373 4 H60 bmse000961 1 285 1 1 1 H62 H 1 2.136 4 H60 bmse000961 1 286 1 1 1 H62 H 1 1.913 4 H60 bmse000961 1 287 1 1 1 H62 H 1 1.783 4 H60 bmse000961 1 288 1 1 1 H62 H 1 1.216 4 H60 bmse000961 1 289 1 1 1 H62 H 1 1.105 4 H60 bmse000961 1 290 1 1 1 H62 H 1 1.503 4 H60 bmse000961 1 291 1 1 1 H62 H 1 1.360 4 H60 bmse000961 1 292 1 1 1 H52 H 1 0.992 4 H61 bmse000961 1 293 1 1 1 H52 H 1 2.373 4 H61 bmse000961 1 294 1 1 1 H52 H 1 2.136 4 H61 bmse000961 1 295 1 1 1 H52 H 1 1.913 4 H61 bmse000961 1 296 1 1 1 H52 H 1 1.783 4 H61 bmse000961 1 297 1 1 1 H52 H 1 1.216 4 H61 bmse000961 1 298 1 1 1 H52 H 1 1.105 4 H61 bmse000961 1 299 1 1 1 H52 H 1 1.503 4 H61 bmse000961 1 300 1 1 1 H52 H 1 1.360 4 H61 bmse000961 1 301 1 1 1 H53 H 1 0.992 4 H62 bmse000961 1 302 1 1 1 H53 H 1 2.373 4 H62 bmse000961 1 303 1 1 1 H53 H 1 2.136 4 H62 bmse000961 1 304 1 1 1 H53 H 1 1.913 4 H62 bmse000961 1 305 1 1 1 H53 H 1 1.783 4 H62 bmse000961 1 306 1 1 1 H53 H 1 1.216 4 H62 bmse000961 1 307 1 1 1 H53 H 1 1.105 4 H62 bmse000961 1 308 1 1 1 H53 H 1 1.503 4 H62 bmse000961 1 309 1 1 1 H53 H 1 1.360 4 H62 bmse000961 1 310 1 1 1 H73 H 1 3.840 1 H63 bmse000961 1 311 1 1 1 H39 H 1 0.896 1 H64 bmse000961 1 312 1 1 1 H40 H 1 0.896 1 H65 bmse000961 1 313 1 1 1 H41 H 1 0.896 1 H66 bmse000961 1 314 1 1 1 H48 H 1 0.992 4 H67 bmse000961 1 315 1 1 1 H48 H 1 2.373 4 H67 bmse000961 1 316 1 1 1 H48 H 1 2.136 4 H67 bmse000961 1 317 1 1 1 H48 H 1 1.913 4 H67 bmse000961 1 318 1 1 1 H48 H 1 1.783 4 H67 bmse000961 1 319 1 1 1 H48 H 1 1.216 4 H67 bmse000961 1 320 1 1 1 H48 H 1 1.105 4 H67 bmse000961 1 321 1 1 1 H48 H 1 1.503 4 H67 bmse000961 1 322 1 1 1 H48 H 1 1.360 4 H67 bmse000961 1 323 1 1 1 H49 H 1 0.992 4 H68 bmse000961 1 324 1 1 1 H49 H 1 2.373 4 H68 bmse000961 1 325 1 1 1 H49 H 1 2.136 4 H68 bmse000961 1 326 1 1 1 H49 H 1 1.913 4 H68 bmse000961 1 327 1 1 1 H49 H 1 1.783 4 H68 bmse000961 1 328 1 1 1 H49 H 1 1.216 4 H68 bmse000961 1 329 1 1 1 H49 H 1 1.105 4 H68 bmse000961 1 330 1 1 1 H49 H 1 1.503 4 H68 bmse000961 1 331 1 1 1 H49 H 1 1.360 4 H68 bmse000961 1 332 1 1 1 H50 H 1 0.992 4 H69 bmse000961 1 333 1 1 1 H50 H 1 2.373 4 H69 bmse000961 1 334 1 1 1 H50 H 1 2.136 4 H69 bmse000961 1 335 1 1 1 H50 H 1 1.913 4 H69 bmse000961 1 336 1 1 1 H50 H 1 1.783 4 H69 bmse000961 1 337 1 1 1 H50 H 1 1.216 4 H69 bmse000961 1 338 1 1 1 H50 H 1 1.105 4 H69 bmse000961 1 339 1 1 1 H50 H 1 1.503 4 H69 bmse000961 1 340 1 1 1 H50 H 1 1.360 4 H69 bmse000961 1 341 1 1 1 H51 H 1 0.992 4 H70 bmse000961 1 342 1 1 1 H51 H 1 2.373 4 H70 bmse000961 1 343 1 1 1 H51 H 1 2.136 4 H70 bmse000961 1 344 1 1 1 H51 H 1 1.913 4 H70 bmse000961 1 345 1 1 1 H51 H 1 1.783 4 H70 bmse000961 1 346 1 1 1 H51 H 1 1.216 4 H70 bmse000961 1 347 1 1 1 H51 H 1 1.105 4 H70 bmse000961 1 348 1 1 1 H51 H 1 1.503 4 H70 bmse000961 1 349 1 1 1 H51 H 1 1.360 4 H70 bmse000961 1 350 1 1 1 H71 H 1 0.992 4 H71 bmse000961 1 351 1 1 1 H71 H 1 2.373 4 H71 bmse000961 1 352 1 1 1 H71 H 1 2.136 4 H71 bmse000961 1 353 1 1 1 H71 H 1 1.913 4 H71 bmse000961 1 354 1 1 1 H71 H 1 1.783 4 H71 bmse000961 1 355 1 1 1 H71 H 1 1.216 4 H71 bmse000961 1 356 1 1 1 H71 H 1 1.105 4 H71 bmse000961 1 357 1 1 1 H71 H 1 1.503 4 H71 bmse000961 1 358 1 1 1 H71 H 1 1.360 4 H71 bmse000961 1 359 1 1 1 H35 H 1 0.851 2 H72 bmse000961 1 360 1 1 1 H35 H 1 0.838 2 H72 bmse000961 1 361 1 1 1 H38 H 1 0.851 2 H73 bmse000961 1 362 1 1 1 H38 H 1 0.838 2 H73 bmse000961 1 363 1 1 1 H37 H 1 0.851 2 H74 bmse000961 1 364 1 1 1 H37 H 1 0.838 2 H74 bmse000961 1 365 1 1 1 H36 H 1 0.851 2 H75 bmse000961 1 366 1 1 1 H36 H 1 0.838 2 H75 bmse000961 1 367 1 1 1 H34 H 1 0.851 2 H76 bmse000961 1 368 1 1 1 H34 H 1 0.838 2 H76 bmse000961 1 369 1 1 1 H33 H 1 0.851 2 H77 bmse000961 1 370 1 1 1 H33 H 1 0.838 2 H77 bmse000961 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 bmse000961 _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 bmse000961 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 bmse000961 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 1 2 bmse000961 1 3 bmse000961 1 4 bmse000961 1 5 bmse000961 1 6 bmse000961 1 7 bmse000961 1 8 bmse000961 1 9 bmse000961 1 10 bmse000961 1 11 bmse000961 1 12 bmse000961 1 13 bmse000961 1 14 bmse000961 1 15 bmse000961 1 16 bmse000961 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 .8 ? integration bmse000961 1 2 .8 ? integration bmse000961 1 3 .6 ? integration bmse000961 1 4 .8 ? integration bmse000961 1 5 .8 ? integration bmse000961 1 6 2.6 ? integration bmse000961 1 7 1.7 ? integration bmse000961 1 8 3.6 ? integration bmse000961 1 9 5.4 ? integration bmse000961 1 10 1 0.5 integration bmse000961 1 11 5.1 ? integration bmse000961 1 12 3 0.5 integration bmse000961 1 13 3 0.5 integration bmse000961 1 14 3 0.5 integration bmse000961 1 15 3 0.5 integration bmse000961 1 16 3 0.5 integration bmse000961 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 5.280 m bmse000961 1 2 1 3.840 m bmse000961 1 3 1 2.373 m bmse000961 1 4 1 2.136 m bmse000961 1 5 1 1.913 m bmse000961 1 6 1 1.783 m bmse000961 1 7 1 1.503 m bmse000961 1 8 1 1.360 m bmse000961 1 9 1 1.216 m bmse000961 1 10 1 1.105 m bmse000961 1 11 1 0.992 m bmse000961 1 12 1 0.947 s bmse000961 1 13 1 0.896 d bmse000961 1 14 1 0.851 d bmse000961 1 15 1 0.838 d bmse000961 1 16 1 0.651 s bmse000961 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 5.280 1 1 1 1 H54 bmse000961 1 2 1 3.840 1 1 1 1 H73 bmse000961 1 3 1 2.373 1 1 1 1 H67 bmse000961 1 3 1 2.373 1 1 1 1 H68 bmse000961 1 3 1 2.373 1 1 1 1 H59 bmse000961 1 3 1 2.373 1 1 1 1 H60 bmse000961 1 3 1 2.373 1 1 1 1 H63 bmse000961 1 3 1 2.373 1 1 1 1 H64 bmse000961 1 3 1 2.373 1 1 1 1 H57 bmse000961 1 3 1 2.373 1 1 1 1 H58 bmse000961 1 3 1 2.373 1 1 1 1 H55 bmse000961 1 3 1 2.373 1 1 1 1 H56 bmse000961 1 3 1 2.373 1 1 1 1 H65 bmse000961 1 3 1 2.373 1 1 1 1 H66 bmse000961 1 3 1 2.373 1 1 1 1 H69 bmse000961 1 3 1 2.373 1 1 1 1 H70 bmse000961 1 3 1 2.373 1 1 1 1 H61 bmse000961 1 3 1 2.373 1 1 1 1 H62 bmse000961 1 3 1 2.373 1 1 1 1 H52 bmse000961 1 3 1 2.373 1 1 1 1 H53 bmse000961 1 3 1 2.373 1 1 1 1 H48 bmse000961 1 3 1 2.373 1 1 1 1 H49 bmse000961 1 3 1 2.373 1 1 1 1 H50 bmse000961 1 3 1 2.373 1 1 1 1 H51 bmse000961 1 4 1 2.136 1 1 1 1 H67 bmse000961 1 4 1 2.136 1 1 1 1 H68 bmse000961 1 4 1 2.136 1 1 1 1 H59 bmse000961 1 4 1 2.136 1 1 1 1 H60 bmse000961 1 4 1 2.136 1 1 1 1 H63 bmse000961 1 4 1 2.136 1 1 1 1 H64 bmse000961 1 4 1 2.136 1 1 1 1 H57 bmse000961 1 4 1 2.136 1 1 1 1 H58 bmse000961 1 4 1 2.136 1 1 1 1 H55 bmse000961 1 4 1 2.136 1 1 1 1 H56 bmse000961 1 4 1 2.136 1 1 1 1 H65 bmse000961 1 4 1 2.136 1 1 1 1 H66 bmse000961 1 4 1 2.136 1 1 1 1 H69 bmse000961 1 4 1 2.136 1 1 1 1 H70 bmse000961 1 4 1 2.136 1 1 1 1 H61 bmse000961 1 4 1 2.136 1 1 1 1 H62 bmse000961 1 4 1 2.136 1 1 1 1 H52 bmse000961 1 4 1 2.136 1 1 1 1 H53 bmse000961 1 4 1 2.136 1 1 1 1 H48 bmse000961 1 4 1 2.136 1 1 1 1 H49 bmse000961 1 4 1 2.136 1 1 1 1 H50 bmse000961 1 4 1 2.136 1 1 1 1 H51 bmse000961 1 5 1 1.913 1 1 1 1 H67 bmse000961 1 5 1 1.913 1 1 1 1 H68 bmse000961 1 5 1 1.913 1 1 1 1 H59 bmse000961 1 5 1 1.913 1 1 1 1 H60 bmse000961 1 5 1 1.913 1 1 1 1 H63 bmse000961 1 5 1 1.913 1 1 1 1 H64 bmse000961 1 5 1 1.913 1 1 1 1 H57 bmse000961 1 5 1 1.913 1 1 1 1 H58 bmse000961 1 5 1 1.913 1 1 1 1 H55 bmse000961 1 5 1 1.913 1 1 1 1 H56 bmse000961 1 5 1 1.913 1 1 1 1 H65 bmse000961 1 5 1 1.913 1 1 1 1 H66 bmse000961 1 5 1 1.913 1 1 1 1 H69 bmse000961 1 5 1 1.913 1 1 1 1 H70 bmse000961 1 5 1 1.913 1 1 1 1 H61 bmse000961 1 5 1 1.913 1 1 1 1 H62 bmse000961 1 5 1 1.913 1 1 1 1 H52 bmse000961 1 5 1 1.913 1 1 1 1 H53 bmse000961 1 5 1 1.913 1 1 1 1 H48 bmse000961 1 5 1 1.913 1 1 1 1 H49 bmse000961 1 5 1 1.913 1 1 1 1 H50 bmse000961 1 5 1 1.913 1 1 1 1 H51 bmse000961 1 6 1 1.783 1 1 1 1 H67 bmse000961 1 6 1 1.783 1 1 1 1 H68 bmse000961 1 6 1 1.783 1 1 1 1 H59 bmse000961 1 6 1 1.783 1 1 1 1 H60 bmse000961 1 6 1 1.783 1 1 1 1 H63 bmse000961 1 6 1 1.783 1 1 1 1 H64 bmse000961 1 6 1 1.783 1 1 1 1 H57 bmse000961 1 6 1 1.783 1 1 1 1 H58 bmse000961 1 6 1 1.783 1 1 1 1 H55 bmse000961 1 6 1 1.783 1 1 1 1 H56 bmse000961 1 6 1 1.783 1 1 1 1 H65 bmse000961 1 6 1 1.783 1 1 1 1 H66 bmse000961 1 6 1 1.783 1 1 1 1 H69 bmse000961 1 6 1 1.783 1 1 1 1 H70 bmse000961 1 6 1 1.783 1 1 1 1 H61 bmse000961 1 6 1 1.783 1 1 1 1 H62 bmse000961 1 6 1 1.783 1 1 1 1 H52 bmse000961 1 6 1 1.783 1 1 1 1 H53 bmse000961 1 6 1 1.783 1 1 1 1 H48 bmse000961 1 6 1 1.783 1 1 1 1 H49 bmse000961 1 6 1 1.783 1 1 1 1 H50 bmse000961 1 6 1 1.783 1 1 1 1 H51 bmse000961 1 7 1 1.503 1 1 1 1 H67 bmse000961 1 7 1 1.503 1 1 1 1 H68 bmse000961 1 7 1 1.503 1 1 1 1 H59 bmse000961 1 7 1 1.503 1 1 1 1 H60 bmse000961 1 7 1 1.503 1 1 1 1 H63 bmse000961 1 7 1 1.503 1 1 1 1 H64 bmse000961 1 7 1 1.503 1 1 1 1 H57 bmse000961 1 7 1 1.503 1 1 1 1 H58 bmse000961 1 7 1 1.503 1 1 1 1 H55 bmse000961 1 7 1 1.503 1 1 1 1 H56 bmse000961 1 7 1 1.503 1 1 1 1 H65 bmse000961 1 7 1 1.503 1 1 1 1 H66 bmse000961 1 7 1 1.503 1 1 1 1 H54 bmse000961 1 7 1 1.503 1 1 1 1 H43 bmse000961 1 7 1 1.503 1 1 1 1 H42 bmse000961 1 7 1 1.503 1 1 1 1 H44 bmse000961 1 7 1 1.503 1 1 1 1 H69 bmse000961 1 7 1 1.503 1 1 1 1 H70 bmse000961 1 7 1 1.503 1 1 1 1 H61 bmse000961 1 7 1 1.503 1 1 1 1 H62 bmse000961 1 7 1 1.503 1 1 1 1 H52 bmse000961 1 7 1 1.503 1 1 1 1 H53 bmse000961 1 7 1 1.503 1 1 1 1 H48 bmse000961 1 7 1 1.503 1 1 1 1 H49 bmse000961 1 7 1 1.503 1 1 1 1 H50 bmse000961 1 7 1 1.503 1 1 1 1 H51 bmse000961 1 7 1 1.503 1 1 1 1 H71 bmse000961 1 8 1 1.360 1 1 1 1 H67 bmse000961 1 8 1 1.360 1 1 1 1 H68 bmse000961 1 8 1 1.360 1 1 1 1 H59 bmse000961 1 8 1 1.360 1 1 1 1 H60 bmse000961 1 8 1 1.360 1 1 1 1 H63 bmse000961 1 8 1 1.360 1 1 1 1 H64 bmse000961 1 8 1 1.360 1 1 1 1 H57 bmse000961 1 8 1 1.360 1 1 1 1 H57 bmse000961 1 8 1 1.360 1 1 1 1 H58 bmse000961 1 8 1 1.360 1 1 1 1 H55 bmse000961 1 8 1 1.360 1 1 1 1 H56 bmse000961 1 8 1 1.360 1 1 1 1 H72 bmse000961 1 8 1 1.360 1 1 1 1 H65 bmse000961 1 8 1 1.360 1 1 1 1 H66 bmse000961 1 8 1 1.360 1 1 1 1 H69 bmse000961 1 8 1 1.360 1 1 1 1 H70 bmse000961 1 8 1 1.360 1 1 1 1 H61 bmse000961 1 8 1 1.360 1 1 1 1 H62 bmse000961 1 8 1 1.360 1 1 1 1 H52 bmse000961 1 8 1 1.360 1 1 1 1 H53 bmse000961 1 8 1 1.360 1 1 1 1 H48 bmse000961 1 8 1 1.360 1 1 1 1 H49 bmse000961 1 8 1 1.360 1 1 1 1 H50 bmse000961 1 8 1 1.360 1 1 1 1 H51 bmse000961 1 9 1 1.216 1 1 1 1 H67 bmse000961 1 9 1 1.216 1 1 1 1 H68 bmse000961 1 9 1 1.216 1 1 1 1 H59 bmse000961 1 9 1 1.216 1 1 1 1 H60 bmse000961 1 9 1 1.216 1 1 1 1 H63 bmse000961 1 9 1 1.216 1 1 1 1 H64 bmse000961 1 9 1 1.216 1 1 1 1 H57 bmse000961 1 9 1 1.216 1 1 1 1 H58 bmse000961 1 9 1 1.216 1 1 1 1 H55 bmse000961 1 9 1 1.216 1 1 1 1 H56 bmse000961 1 9 1 1.216 1 1 1 1 H65 bmse000961 1 9 1 1.216 1 1 1 1 H66 bmse000961 1 9 1 1.216 1 1 1 1 H69 bmse000961 1 9 1 1.216 1 1 1 1 H70 bmse000961 1 9 1 1.216 1 1 1 1 H61 bmse000961 1 9 1 1.216 1 1 1 1 H62 bmse000961 1 9 1 1.216 1 1 1 1 H52 bmse000961 1 9 1 1.216 1 1 1 1 H53 bmse000961 1 9 1 1.216 1 1 1 1 H48 bmse000961 1 9 1 1.216 1 1 1 1 H49 bmse000961 1 9 1 1.216 1 1 1 1 H50 bmse000961 1 9 1 1.216 1 1 1 1 H51 bmse000961 1 10 1 1.105 1 1 1 1 H67 bmse000961 1 10 1 1.105 1 1 1 1 H68 bmse000961 1 10 1 1.105 1 1 1 1 H59 bmse000961 1 10 1 1.105 1 1 1 1 H60 bmse000961 1 10 1 1.105 1 1 1 1 H63 bmse000961 1 10 1 1.105 1 1 1 1 H64 bmse000961 1 10 1 1.105 1 1 1 1 H57 bmse000961 1 10 1 1.105 1 1 1 1 H58 bmse000961 1 10 1 1.105 1 1 1 1 H55 bmse000961 1 10 1 1.105 1 1 1 1 H56 bmse000961 1 10 1 1.105 1 1 1 1 H65 bmse000961 1 10 1 1.105 1 1 1 1 H66 bmse000961 1 10 1 1.105 1 1 1 1 H69 bmse000961 1 10 1 1.105 1 1 1 1 H70 bmse000961 1 10 1 1.105 1 1 1 1 H61 bmse000961 1 10 1 1.105 1 1 1 1 H62 bmse000961 1 10 1 1.105 1 1 1 1 H52 bmse000961 1 10 1 1.105 1 1 1 1 H53 bmse000961 1 10 1 1.105 1 1 1 1 H48 bmse000961 1 10 1 1.105 1 1 1 1 H49 bmse000961 1 10 1 1.105 1 1 1 1 H50 bmse000961 1 10 1 1.105 1 1 1 1 H51 bmse000961 1 11 1 0.992 1 1 1 1 H76 bmse000961 1 11 1 0.992 1 1 1 1 H75 bmse000961 1 11 1 0.992 1 1 1 1 H67 bmse000961 1 11 1 0.992 1 1 1 1 H68 bmse000961 1 11 1 0.992 1 1 1 1 H59 bmse000961 1 11 1 0.992 1 1 1 1 H60 bmse000961 1 11 1 0.992 1 1 1 1 H63 bmse000961 1 11 1 0.992 1 1 1 1 H64 bmse000961 1 11 1 0.992 1 1 1 1 H57 bmse000961 1 11 1 0.992 1 1 1 1 H58 bmse000961 1 11 1 0.992 1 1 1 1 H55 bmse000961 1 11 1 0.992 1 1 1 1 H56 bmse000961 1 11 1 0.992 1 1 1 1 H65 bmse000961 1 11 1 0.992 1 1 1 1 H66 bmse000961 1 11 1 0.992 1 1 1 1 H69 bmse000961 1 11 1 0.992 1 1 1 1 H70 bmse000961 1 11 1 0.992 1 1 1 1 H61 bmse000961 1 11 1 0.992 1 1 1 1 H62 bmse000961 1 11 1 0.992 1 1 1 1 H52 bmse000961 1 11 1 0.992 1 1 1 1 H53 bmse000961 1 11 1 0.992 1 1 1 1 H48 bmse000961 1 11 1 0.992 1 1 1 1 H49 bmse000961 1 11 1 0.992 1 1 1 1 H50 bmse000961 1 11 1 0.992 1 1 1 1 H51 bmse000961 1 12 1 0.947 1 1 1 1 H43 bmse000961 1 12 1 0.947 1 1 1 1 H42 bmse000961 1 12 1 0.947 1 1 1 1 H44 bmse000961 1 13 1 0.896 1 1 1 1 H39 bmse000961 1 13 1 0.896 1 1 1 1 H40 bmse000961 1 13 1 0.896 1 1 1 1 H41 bmse000961 1 14 1 0.851 1 1 1 1 H35 bmse000961 1 14 1 0.851 1 1 1 1 H38 bmse000961 1 14 1 0.851 1 1 1 1 H37 bmse000961 1 14 1 0.851 1 1 1 1 H36 bmse000961 1 14 1 0.851 1 1 1 1 H34 bmse000961 1 14 1 0.851 1 1 1 1 H33 bmse000961 1 15 1 0.838 1 1 1 1 H35 bmse000961 1 15 1 0.838 1 1 1 1 H38 bmse000961 1 15 1 0.838 1 1 1 1 H37 bmse000961 1 15 1 0.838 1 1 1 1 H36 bmse000961 1 15 1 0.838 1 1 1 1 H34 bmse000961 1 15 1 0.838 1 1 1 1 H33 bmse000961 1 16 1 0.651 1 1 1 1 H47 bmse000961 1 16 1 0.651 1 1 1 1 H46 bmse000961 1 16 1 0.651 1 1 1 1 H45 bmse000961 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000961 1 2 bmse000961 1 3 bmse000961 1 4 bmse000961 1 5 bmse000961 1 6 bmse000961 1 7 bmse000961 1 8 bmse000961 1 9 bmse000961 1 10 bmse000961 1 11 bmse000961 1 12 bmse000961 1 13 bmse000961 1 14 bmse000961 1 15 bmse000961 1 16 bmse000961 1 17 bmse000961 1 18 bmse000961 1 19 bmse000961 1 20 bmse000961 1 21 bmse000961 1 22 bmse000961 1 23 bmse000961 1 24 bmse000961 1 25 bmse000961 1 26 bmse000961 1 27 bmse000961 1 28 bmse000961 1 29 bmse000961 1 30 bmse000961 1 31 bmse000961 1 32 bmse000961 1 33 bmse000961 1 34 bmse000961 1 35 bmse000961 1 36 bmse000961 1 37 bmse000961 1 38 bmse000961 1 39 bmse000961 1 40 bmse000961 1 41 bmse000961 1 42 bmse000961 1 43 bmse000961 1 44 bmse000961 1 45 bmse000961 1 46 bmse000961 1 47 bmse000961 1 48 bmse000961 1 49 bmse000961 1 50 bmse000961 1 51 bmse000961 1 52 bmse000961 1 53 bmse000961 1 54 bmse000961 1 55 bmse000961 1 56 bmse000961 1 57 bmse000961 1 58 bmse000961 1 59 bmse000961 1 60 bmse000961 1 61 bmse000961 1 62 bmse000961 1 63 bmse000961 1 64 bmse000961 1 65 bmse000961 1 66 bmse000961 1 67 bmse000961 1 68 bmse000961 1 69 bmse000961 1 70 bmse000961 1 71 bmse000961 1 72 bmse000961 1 73 bmse000961 1 74 bmse000961 1 75 bmse000961 1 76 bmse000961 1 77 bmse000961 1 78 bmse000961 1 79 bmse000961 1 80 bmse000961 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 0.18 Height bmse000961 1 2 0.15 Height bmse000961 1 3 0.17 Height bmse000961 1 4 0.03 Height bmse000961 1 5 0.07 Height bmse000961 1 6 0.08 Height bmse000961 1 7 0.15 Height bmse000961 1 8 0.08 Height bmse000961 1 9 0.07 Height bmse000961 1 10 0.03 Height bmse000961 1 11 15.00 Height bmse000961 1 12 0.10 Height bmse000961 1 13 0.20 Height bmse000961 1 14 0.26 Height bmse000961 1 15 0.18 Height bmse000961 1 16 0.08 Height bmse000961 1 17 0.09 Height bmse000961 1 18 0.09 Height bmse000961 1 19 0.08 Height bmse000961 1 20 0.10 Height bmse000961 1 21 0.10 Height bmse000961 1 22 0.10 Height bmse000961 1 23 0.09 Height bmse000961 1 24 0.06 Height bmse000961 1 25 0.10 Height bmse000961 1 26 0.05 Height bmse000961 1 27 0.11 Height bmse000961 1 28 0.08 Height bmse000961 1 29 0.14 Height bmse000961 1 30 0.10 Height bmse000961 1 31 0.09 Height bmse000961 1 32 0.08 Height bmse000961 1 33 0.14 Height bmse000961 1 34 0.08 Height bmse000961 1 35 0.16 Height bmse000961 1 36 0.13 Height bmse000961 1 37 0.10 Height bmse000961 1 38 0.15 Height bmse000961 1 39 0.18 Height bmse000961 1 40 0.12 Height bmse000961 1 41 0.18 Height bmse000961 1 42 0.23 Height bmse000961 1 43 0.24 Height bmse000961 1 44 0.19 Height bmse000961 1 45 0.21 Height bmse000961 1 46 0.13 Height bmse000961 1 47 0.13 Height bmse000961 1 48 0.22 Height bmse000961 1 49 0.18 Height bmse000961 1 50 0.17 Height bmse000961 1 51 0.14 Height bmse000961 1 52 0.13 Height bmse000961 1 53 0.13 Height bmse000961 1 54 0.21 Height bmse000961 1 55 0.17 Height bmse000961 1 56 0.23 Height bmse000961 1 57 0.08 Height bmse000961 1 58 0.10 Height bmse000961 1 59 0.08 Height bmse000961 1 60 0.10 Height bmse000961 1 61 0.19 Height bmse000961 1 62 0.22 Height bmse000961 1 63 0.22 Height bmse000961 1 64 0.22 Height bmse000961 1 65 0.24 Height bmse000961 1 66 0.21 Height bmse000961 1 67 0.10 Height bmse000961 1 68 0.11 Height bmse000961 1 69 0.17 Height bmse000961 1 70 0.24 Height bmse000961 1 71 0.28 Height bmse000961 1 72 0.19 Height bmse000961 1 73 2.11 Height bmse000961 1 74 0.95 Height bmse000961 1 75 0.94 Height bmse000961 1 76 1.61 Height bmse000961 1 77 1.65 Height bmse000961 1 78 1.56 Height bmse000961 1 79 1.56 Height bmse000961 1 80 1.98 Height bmse000961 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.2848 bmse000961 1 2 1 5.2801 bmse000961 1 3 1 5.2745 bmse000961 1 4 1 3.8719 bmse000961 1 5 1 3.8626 bmse000961 1 6 1 3.8489 bmse000961 1 7 1 3.8395 bmse000961 1 8 1 3.8303 bmse000961 1 9 1 3.8166 bmse000961 1 10 1 3.8075 bmse000961 1 11 1 3.3211 bmse000961 1 12 1 2.5094 bmse000961 1 13 1 2.5058 bmse000961 1 14 1 2.5022 bmse000961 1 15 1 2.4986 bmse000961 1 16 1 2.3921 bmse000961 1 17 1 2.3879 bmse000961 1 18 1 2.3825 bmse000961 1 19 1 2.3784 bmse000961 1 20 1 2.3655 bmse000961 1 21 1 2.3613 bmse000961 1 22 1 2.3558 bmse000961 1 23 1 2.3518 bmse000961 1 24 1 2.1589 bmse000961 1 25 1 2.1366 bmse000961 1 26 1 2.1139 bmse000961 1 27 1 1.9704 bmse000961 1 28 1 1.9637 bmse000961 1 29 1 1.9446 bmse000961 1 30 1 1.9384 bmse000961 1 31 1 1.9331 bmse000961 1 32 1 1.9274 bmse000961 1 33 1 1.8923 bmse000961 1 34 1 1.8613 bmse000961 1 35 1 1.7993 bmse000961 1 36 1 1.7925 bmse000961 1 37 1 1.7855 bmse000961 1 38 1 1.7788 bmse000961 1 39 1 1.7732 bmse000961 1 40 1 1.7665 bmse000961 1 41 1 1.5287 bmse000961 1 42 1 1.5150 bmse000961 1 43 1 1.5020 bmse000961 1 44 1 1.4887 bmse000961 1 45 1 1.4759 bmse000961 1 46 1 1.4220 bmse000961 1 47 1 1.4112 bmse000961 1 48 1 1.4015 bmse000961 1 49 1 1.3913 bmse000961 1 50 1 1.3774 bmse000961 1 51 1 1.3586 bmse000961 1 52 1 1.3491 bmse000961 1 53 1 1.3391 bmse000961 1 54 1 1.3257 bmse000961 1 55 1 1.3189 bmse000961 1 56 1 1.3093 bmse000961 1 57 1 1.2380 bmse000961 1 58 1 1.2176 bmse000961 1 59 1 1.1722 bmse000961 1 60 1 1.1642 bmse000961 1 61 1 1.1459 bmse000961 1 62 1 1.1381 bmse000961 1 63 1 1.1119 bmse000961 1 64 1 1.1019 bmse000961 1 65 1 1.0845 bmse000961 1 66 1 1.0635 bmse000961 1 67 1 1.0376 bmse000961 1 68 1 1.0255 bmse000961 1 69 1 1.0095 bmse000961 1 70 1 0.9914 bmse000961 1 71 1 0.9739 bmse000961 1 72 1 0.9666 bmse000961 1 73 1 0.9468 bmse000961 1 74 1 0.9027 bmse000961 1 75 1 0.8897 bmse000961 1 76 1 0.8538 bmse000961 1 77 1 0.8491 bmse000961 1 78 1 0.8405 bmse000961 1 79 1 0.8358 bmse000961 1 80 1 0.6510 bmse000961 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 bmse000961 _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 bmse000961 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 bmse000961 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 2 2 bmse000961 2 3 bmse000961 2 4 bmse000961 2 5 bmse000961 2 6 bmse000961 2 7 bmse000961 2 8 bmse000961 2 9 bmse000961 2 10 bmse000961 2 11 bmse000961 2 12 bmse000961 2 13 bmse000961 2 14 bmse000961 2 15 bmse000961 2 16 bmse000961 2 17 bmse000961 2 18 bmse000961 2 19 bmse000961 2 20 bmse000961 2 21 bmse000961 2 22 bmse000961 2 23 bmse000961 2 24 bmse000961 2 25 bmse000961 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 1 140.629 bmse000961 2 2 1 120.982 bmse000961 2 3 1 75.168 bmse000961 2 4 1 56.060 bmse000961 2 5 1 55.498 bmse000961 2 6 1 49.485 bmse000961 2 7 1 41.778 bmse000961 2 8 1 38.850 bmse000961 2 9 1 36.803 bmse000961 2 10 1 35.993 bmse000961 2 11 1 35.573 bmse000961 2 12 1 35.105 bmse000961 2 13 1 31.358 bmse000961 2 14 1 31.295 bmse000961 2 15 1 28.705 bmse000961 2 16 1 27.695 bmse000961 2 17 1 27.297 bmse000961 2 18 1 23.773 bmse000961 2 19 1 23.110 bmse000961 2 20 1 22.572 bmse000961 2 21 1 22.303 bmse000961 2 22 1 20.497 bmse000961 2 23 1 18.958 bmse000961 2 24 1 18.467 bmse000961 2 25 1 11.588 bmse000961 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 1 140.629 1 1 1 1 C20 bmse000961 2 2 1 120.982 1 1 1 1 C9 bmse000961 2 3 1 75.168 1 1 1 1 C21 bmse000961 2 4 1 56.060 1 1 1 1 C23 bmse000961 2 4 1 56.060 1 1 1 1 C24 bmse000961 2 5 1 55.498 1 1 1 1 C23 bmse000961 2 5 1 55.498 1 1 1 1 C24 bmse000961 2 6 1 49.485 1 1 1 1 C25 bmse000961 2 7 1 41.778 1 1 1 1 C27 bmse000961 2 8 1 38.850 1 1 1 1 C16 bmse000961 2 8 1 38.850 1 1 1 1 C12 bmse000961 2 8 1 38.850 1 1 1 1 C11 bmse000961 2 8 1 38.850 1 1 1 1 C10 bmse000961 2 8 1 38.850 1 1 1 1 C15 bmse000961 2 8 1 38.850 1 1 1 1 C17 bmse000961 2 8 1 38.850 1 1 1 1 C13 bmse000961 2 8 1 38.850 1 1 1 1 C8 bmse000961 2 8 1 38.850 1 1 1 1 C6 bmse000961 2 8 1 38.850 1 1 1 1 C7 bmse000961 2 9 1 36.803 1 1 1 1 C16 bmse000961 2 9 1 36.803 1 1 1 1 C12 bmse000961 2 9 1 36.803 1 1 1 1 C11 bmse000961 2 9 1 36.803 1 1 1 1 C10 bmse000961 2 9 1 36.803 1 1 1 1 C15 bmse000961 2 9 1 36.803 1 1 1 1 C17 bmse000961 2 9 1 36.803 1 1 1 1 C13 bmse000961 2 9 1 36.803 1 1 1 1 C8 bmse000961 2 9 1 36.803 1 1 1 1 C6 bmse000961 2 9 1 36.803 1 1 1 1 C7 bmse000961 2 10 1 35.993 1 1 1 1 C26 bmse000961 2 11 1 35.573 1 1 1 1 C16 bmse000961 2 11 1 35.573 1 1 1 1 C12 bmse000961 2 11 1 35.573 1 1 1 1 C11 bmse000961 2 11 1 35.573 1 1 1 1 C10 bmse000961 2 11 1 35.573 1 1 1 1 C15 bmse000961 2 11 1 35.573 1 1 1 1 C17 bmse000961 2 11 1 35.573 1 1 1 1 C13 bmse000961 2 11 1 35.573 1 1 1 1 C8 bmse000961 2 11 1 35.573 1 1 1 1 C6 bmse000961 2 11 1 35.573 1 1 1 1 C7 bmse000961 2 12 1 35.105 1 1 1 1 C19 bmse000961 2 13 1 31.358 1 1 1 1 C22 bmse000961 2 14 1 31.295 1 1 1 1 C16 bmse000961 2 14 1 31.295 1 1 1 1 C12 bmse000961 2 14 1 31.295 1 1 1 1 C11 bmse000961 2 14 1 31.295 1 1 1 1 C10 bmse000961 2 14 1 31.295 1 1 1 1 C15 bmse000961 2 14 1 31.295 1 1 1 1 C17 bmse000961 2 14 1 31.295 1 1 1 1 C13 bmse000961 2 14 1 31.295 1 1 1 1 C8 bmse000961 2 14 1 31.295 1 1 1 1 C6 bmse000961 2 14 1 31.295 1 1 1 1 C7 bmse000961 2 15 1 28.705 1 1 1 1 C16 bmse000961 2 15 1 28.705 1 1 1 1 C12 bmse000961 2 15 1 28.705 1 1 1 1 C11 bmse000961 2 15 1 28.705 1 1 1 1 C10 bmse000961 2 15 1 28.705 1 1 1 1 C15 bmse000961 2 15 1 28.705 1 1 1 1 C17 bmse000961 2 15 1 28.705 1 1 1 1 C13 bmse000961 2 15 1 28.705 1 1 1 1 C8 bmse000961 2 15 1 28.705 1 1 1 1 C6 bmse000961 2 15 1 28.705 1 1 1 1 C7 bmse000961 2 16 1 27.695 1 1 1 1 C16 bmse000961 2 16 1 27.695 1 1 1 1 C12 bmse000961 2 16 1 27.695 1 1 1 1 C11 bmse000961 2 16 1 27.695 1 1 1 1 C10 bmse000961 2 16 1 27.695 1 1 1 1 C15 bmse000961 2 16 1 27.695 1 1 1 1 C17 bmse000961 2 16 1 27.695 1 1 1 1 C13 bmse000961 2 16 1 27.695 1 1 1 1 C8 bmse000961 2 16 1 27.695 1 1 1 1 C6 bmse000961 2 16 1 27.695 1 1 1 1 C7 bmse000961 2 17 1 27.297 1 1 1 1 C18 bmse000961 2 18 1 23.773 1 1 1 1 C16 bmse000961 2 18 1 23.773 1 1 1 1 C12 bmse000961 2 18 1 23.773 1 1 1 1 C11 bmse000961 2 18 1 23.773 1 1 1 1 C10 bmse000961 2 18 1 23.773 1 1 1 1 C15 bmse000961 2 18 1 23.773 1 1 1 1 C17 bmse000961 2 18 1 23.773 1 1 1 1 C13 bmse000961 2 18 1 23.773 1 1 1 1 C8 bmse000961 2 18 1 23.773 1 1 1 1 C6 bmse000961 2 18 1 23.773 1 1 1 1 C7 bmse000961 2 19 1 23.110 1 1 1 1 C16 bmse000961 2 19 1 23.110 1 1 1 1 C12 bmse000961 2 19 1 23.110 1 1 1 1 C11 bmse000961 2 19 1 23.110 1 1 1 1 C10 bmse000961 2 19 1 23.110 1 1 1 1 C15 bmse000961 2 19 1 23.110 1 1 1 1 C17 bmse000961 2 19 1 23.110 1 1 1 1 C13 bmse000961 2 19 1 23.110 1 1 1 1 C8 bmse000961 2 19 1 23.110 1 1 1 1 C6 bmse000961 2 19 1 23.110 1 1 1 1 C7 bmse000961 2 20 1 22.572 1 1 1 1 C1 bmse000961 2 20 1 22.572 1 1 1 1 C2 bmse000961 2 21 1 22.303 1 1 1 1 C1 bmse000961 2 21 1 22.303 1 1 1 1 C2 bmse000961 2 22 1 20.497 1 1 1 1 C16 bmse000961 2 22 1 20.497 1 1 1 1 C12 bmse000961 2 22 1 20.497 1 1 1 1 C11 bmse000961 2 22 1 20.497 1 1 1 1 C10 bmse000961 2 22 1 20.497 1 1 1 1 C15 bmse000961 2 22 1 20.497 1 1 1 1 C17 bmse000961 2 22 1 20.497 1 1 1 1 C13 bmse000961 2 22 1 20.497 1 1 1 1 C8 bmse000961 2 22 1 20.497 1 1 1 1 C6 bmse000961 2 22 1 20.497 1 1 1 1 C7 bmse000961 2 23 1 18.958 1 1 1 1 C4 bmse000961 2 24 1 18.467 1 1 1 1 C3 bmse000961 2 25 1 11.588 1 1 1 1 C5 bmse000961 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000961 2 2 bmse000961 2 3 bmse000961 2 4 bmse000961 2 5 bmse000961 2 6 bmse000961 2 7 bmse000961 2 8 bmse000961 2 9 bmse000961 2 10 bmse000961 2 11 bmse000961 2 12 bmse000961 2 13 bmse000961 2 14 bmse000961 2 15 bmse000961 2 16 bmse000961 2 17 bmse000961 2 18 bmse000961 2 19 bmse000961 2 20 bmse000961 2 21 bmse000961 2 22 bmse000961 2 23 bmse000961 2 24 bmse000961 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 0.38 Height bmse000961 2 2 0.60 Height bmse000961 2 3 0.63 Height bmse000961 2 4 0.67 Height bmse000961 2 5 0.64 Height bmse000961 2 6 0.66 Height bmse000961 2 7 0.73 Height bmse000961 2 8 0.55 Height bmse000961 2 9 0.81 Height bmse000961 2 10 0.56 Height bmse000961 2 11 0.66 Height bmse000961 2 12 0.66 Height bmse000961 2 13 0.56 Height bmse000961 2 14 0.54 Height bmse000961 2 15 0.57 Height bmse000961 2 16 0.93 Height bmse000961 2 17 0.52 Height bmse000961 2 18 0.60 Height bmse000961 2 19 1.06 Height bmse000961 2 20 0.99 Height bmse000961 2 21 0.54 Height bmse000961 2 22 0.85 Height bmse000961 2 23 0.85 Height bmse000961 2 24 0.92 Height bmse000961 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 1 140.6287 bmse000961 2 2 1 120.9817 bmse000961 2 3 1 75.1676 bmse000961 2 4 1 56.0601 bmse000961 2 5 1 55.4982 bmse000961 2 6 1 49.4854 bmse000961 2 7 1 41.7776 bmse000961 2 8 1 36.8033 bmse000961 2 9 1 35.9931 bmse000961 2 10 1 35.5725 bmse000961 2 11 1 35.1051 bmse000961 2 12 1 31.3583 bmse000961 2 13 1 31.2951 bmse000961 2 14 1 28.7051 bmse000961 2 15 1 27.6954 bmse000961 2 16 1 27.2972 bmse000961 2 17 1 23.7734 bmse000961 2 18 1 23.1102 bmse000961 2 19 1 22.5722 bmse000961 2 20 1 22.3033 bmse000961 2 21 1 20.4971 bmse000961 2 22 1 18.9576 bmse000961 2 23 1 18.4666 bmse000961 2 24 1 11.5876 bmse000961 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 bmse000961 _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 bmse000961 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 bmse000961 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 3 2 bmse000961 3 3 bmse000961 3 4 bmse000961 3 5 bmse000961 3 6 bmse000961 3 7 bmse000961 3 8 bmse000961 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 1 120.982 bmse000961 3 2 1 75.169 bmse000961 3 3 1 56.060 bmse000961 3 4 1 55.500 bmse000961 3 5 1 49.487 bmse000961 3 6 1 35.108 bmse000961 3 7 1 31.358 bmse000961 3 8 1 27.298 bmse000961 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 1 120.982 1 1 1 1 C9 bmse000961 3 2 1 75.169 1 1 1 1 C21 bmse000961 3 3 1 56.060 1 1 1 1 C23 bmse000961 3 3 1 56.060 1 1 1 1 C24 bmse000961 3 4 1 55.500 1 1 1 1 C23 bmse000961 3 4 1 55.500 1 1 1 1 C24 bmse000961 3 5 1 49.487 1 1 1 1 C25 bmse000961 3 6 1 35.108 1 1 1 1 C19 bmse000961 3 7 1 31.358 1 1 1 1 C22 bmse000961 3 8 1 27.298 1 1 1 1 C18 bmse000961 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 bmse000961 _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 bmse000961 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 bmse000961 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 4 2 bmse000961 4 3 bmse000961 4 4 bmse000961 4 5 bmse000961 4 6 bmse000961 4 7 bmse000961 4 8 bmse000961 4 9 bmse000961 4 10 bmse000961 4 11 bmse000961 4 12 bmse000961 4 13 bmse000961 4 14 bmse000961 4 15 bmse000961 4 16 bmse000961 4 17 bmse000961 4 18 bmse000961 4 19 bmse000961 4 20 bmse000961 4 21 bmse000961 4 22 bmse000961 4 23 bmse000961 4 24 bmse000961 4 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 1 120.982 bmse000961 4 2 1 75.168 bmse000961 4 3 1 56.060 bmse000961 4 4 1 55.501 bmse000961 4 5 1 49.487 bmse000961 4 6 1 39.228 bmse000961 4 7 1 39.143 bmse000961 4 8 1 38.852 bmse000961 4 9 1 36.805 bmse000961 4 10 1 35.572 bmse000961 4 11 1 35.108 bmse000961 4 12 1 31.359 bmse000961 4 13 1 31.295 bmse000961 4 14 1 28.706 bmse000961 4 15 1 27.696 bmse000961 4 16 1 27.298 bmse000961 4 17 1 23.775 bmse000961 4 18 1 23.113 bmse000961 4 19 1 22.572 bmse000961 4 20 1 22.304 bmse000961 4 21 1 20.498 bmse000961 4 22 1 18.958 bmse000961 4 23 1 18.467 bmse000961 4 24 1 11.587 bmse000961 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 1 120.982 1 1 1 1 C9 bmse000961 4 2 1 75.168 1 1 1 1 C21 bmse000961 4 3 1 56.060 1 1 1 1 C23 bmse000961 4 3 1 56.060 1 1 1 1 C24 bmse000961 4 4 1 55.501 1 1 1 1 C23 bmse000961 4 4 1 55.501 1 1 1 1 C24 bmse000961 4 5 1 49.487 1 1 1 1 C25 bmse000961 4 6 1 39.228 1 1 1 1 C16 bmse000961 4 6 1 39.228 1 1 1 1 C12 bmse000961 4 6 1 39.228 1 1 1 1 C11 bmse000961 4 6 1 39.228 1 1 1 1 C10 bmse000961 4 6 1 39.228 1 1 1 1 C15 bmse000961 4 6 1 39.228 1 1 1 1 C17 bmse000961 4 6 1 39.228 1 1 1 1 C13 bmse000961 4 6 1 39.228 1 1 1 1 C8 bmse000961 4 6 1 39.228 1 1 1 1 C6 bmse000961 4 6 1 39.228 1 1 1 1 C7 bmse000961 4 7 1 39.143 1 1 1 1 C16 bmse000961 4 7 1 39.143 1 1 1 1 C12 bmse000961 4 7 1 39.143 1 1 1 1 C11 bmse000961 4 7 1 39.143 1 1 1 1 C10 bmse000961 4 7 1 39.143 1 1 1 1 C15 bmse000961 4 7 1 39.143 1 1 1 1 C17 bmse000961 4 7 1 39.143 1 1 1 1 C13 bmse000961 4 7 1 39.143 1 1 1 1 C8 bmse000961 4 7 1 39.143 1 1 1 1 C6 bmse000961 4 7 1 39.143 1 1 1 1 C7 bmse000961 4 8 1 38.852 1 1 1 1 C16 bmse000961 4 8 1 38.852 1 1 1 1 C12 bmse000961 4 8 1 38.852 1 1 1 1 C11 bmse000961 4 8 1 38.852 1 1 1 1 C10 bmse000961 4 8 1 38.852 1 1 1 1 C15 bmse000961 4 8 1 38.852 1 1 1 1 C17 bmse000961 4 8 1 38.852 1 1 1 1 C13 bmse000961 4 8 1 38.852 1 1 1 1 C8 bmse000961 4 8 1 38.852 1 1 1 1 C6 bmse000961 4 8 1 38.852 1 1 1 1 C7 bmse000961 4 9 1 36.805 1 1 1 1 C16 bmse000961 4 9 1 36.805 1 1 1 1 C12 bmse000961 4 9 1 36.805 1 1 1 1 C11 bmse000961 4 9 1 36.805 1 1 1 1 C10 bmse000961 4 9 1 36.805 1 1 1 1 C15 bmse000961 4 9 1 36.805 1 1 1 1 C17 bmse000961 4 9 1 36.805 1 1 1 1 C13 bmse000961 4 9 1 36.805 1 1 1 1 C8 bmse000961 4 9 1 36.805 1 1 1 1 C6 bmse000961 4 9 1 36.805 1 1 1 1 C7 bmse000961 4 10 1 35.572 1 1 1 1 C16 bmse000961 4 10 1 35.572 1 1 1 1 C12 bmse000961 4 10 1 35.572 1 1 1 1 C11 bmse000961 4 10 1 35.572 1 1 1 1 C10 bmse000961 4 10 1 35.572 1 1 1 1 C15 bmse000961 4 10 1 35.572 1 1 1 1 C17 bmse000961 4 10 1 35.572 1 1 1 1 C13 bmse000961 4 10 1 35.572 1 1 1 1 C8 bmse000961 4 10 1 35.572 1 1 1 1 C6 bmse000961 4 10 1 35.572 1 1 1 1 C7 bmse000961 4 11 1 35.108 1 1 1 1 C19 bmse000961 4 12 1 31.359 1 1 1 1 C22 bmse000961 4 13 1 31.295 1 1 1 1 C16 bmse000961 4 13 1 31.295 1 1 1 1 C12 bmse000961 4 13 1 31.295 1 1 1 1 C11 bmse000961 4 13 1 31.295 1 1 1 1 C10 bmse000961 4 13 1 31.295 1 1 1 1 C15 bmse000961 4 13 1 31.295 1 1 1 1 C17 bmse000961 4 13 1 31.295 1 1 1 1 C13 bmse000961 4 13 1 31.295 1 1 1 1 C8 bmse000961 4 13 1 31.295 1 1 1 1 C6 bmse000961 4 13 1 31.295 1 1 1 1 C7 bmse000961 4 14 1 28.706 1 1 1 1 C16 bmse000961 4 14 1 28.706 1 1 1 1 C12 bmse000961 4 14 1 28.706 1 1 1 1 C11 bmse000961 4 14 1 28.706 1 1 1 1 C10 bmse000961 4 14 1 28.706 1 1 1 1 C15 bmse000961 4 14 1 28.706 1 1 1 1 C17 bmse000961 4 14 1 28.706 1 1 1 1 C13 bmse000961 4 14 1 28.706 1 1 1 1 C8 bmse000961 4 14 1 28.706 1 1 1 1 C6 bmse000961 4 14 1 28.706 1 1 1 1 C7 bmse000961 4 15 1 27.696 1 1 1 1 C16 bmse000961 4 15 1 27.696 1 1 1 1 C12 bmse000961 4 15 1 27.696 1 1 1 1 C11 bmse000961 4 15 1 27.696 1 1 1 1 C10 bmse000961 4 15 1 27.696 1 1 1 1 C15 bmse000961 4 15 1 27.696 1 1 1 1 C17 bmse000961 4 15 1 27.696 1 1 1 1 C13 bmse000961 4 15 1 27.696 1 1 1 1 C8 bmse000961 4 15 1 27.696 1 1 1 1 C6 bmse000961 4 15 1 27.696 1 1 1 1 C7 bmse000961 4 16 1 27.298 1 1 1 1 C18 bmse000961 4 17 1 23.775 1 1 1 1 C16 bmse000961 4 17 1 23.775 1 1 1 1 C12 bmse000961 4 17 1 23.775 1 1 1 1 C11 bmse000961 4 17 1 23.775 1 1 1 1 C10 bmse000961 4 17 1 23.775 1 1 1 1 C15 bmse000961 4 17 1 23.775 1 1 1 1 C17 bmse000961 4 17 1 23.775 1 1 1 1 C13 bmse000961 4 17 1 23.775 1 1 1 1 C8 bmse000961 4 17 1 23.775 1 1 1 1 C6 bmse000961 4 17 1 23.775 1 1 1 1 C7 bmse000961 4 18 1 23.113 1 1 1 1 C16 bmse000961 4 18 1 23.113 1 1 1 1 C12 bmse000961 4 18 1 23.113 1 1 1 1 C11 bmse000961 4 18 1 23.113 1 1 1 1 C10 bmse000961 4 18 1 23.113 1 1 1 1 C15 bmse000961 4 18 1 23.113 1 1 1 1 C17 bmse000961 4 18 1 23.113 1 1 1 1 C13 bmse000961 4 18 1 23.113 1 1 1 1 C8 bmse000961 4 18 1 23.113 1 1 1 1 C6 bmse000961 4 18 1 23.113 1 1 1 1 C7 bmse000961 4 19 1 22.572 1 1 1 1 C1 bmse000961 4 19 1 22.572 1 1 1 1 C2 bmse000961 4 20 1 22.304 1 1 1 1 C1 bmse000961 4 20 1 22.304 1 1 1 1 C2 bmse000961 4 21 1 20.498 1 1 1 1 C16 bmse000961 4 21 1 20.498 1 1 1 1 C12 bmse000961 4 21 1 20.498 1 1 1 1 C11 bmse000961 4 21 1 20.498 1 1 1 1 C10 bmse000961 4 21 1 20.498 1 1 1 1 C15 bmse000961 4 21 1 20.498 1 1 1 1 C17 bmse000961 4 21 1 20.498 1 1 1 1 C13 bmse000961 4 21 1 20.498 1 1 1 1 C8 bmse000961 4 21 1 20.498 1 1 1 1 C6 bmse000961 4 21 1 20.498 1 1 1 1 C7 bmse000961 4 22 1 18.958 1 1 1 1 C4 bmse000961 4 23 1 18.467 1 1 1 1 C3 bmse000961 4 24 1 11.587 1 1 1 1 C5 bmse000961 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 bmse000961 _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' 6666.66666666667 bmse000961 5 2 C 13 'Full C' 20819.9001010167 bmse000961 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 bmse000961 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 5 2 bmse000961 5 3 bmse000961 5 4 bmse000961 5 5 bmse000961 5 6 bmse000961 5 7 bmse000961 5 8 bmse000961 5 9 bmse000961 5 10 bmse000961 5 11 bmse000961 5 12 bmse000961 5 13 bmse000961 5 14 bmse000961 5 15 bmse000961 5 16 bmse000961 5 17 bmse000961 5 18 bmse000961 5 19 bmse000961 5 20 bmse000961 5 21 bmse000961 5 22 bmse000961 5 23 bmse000961 5 24 bmse000961 5 25 bmse000961 5 26 bmse000961 5 27 bmse000961 5 28 bmse000961 5 29 bmse000961 5 30 bmse000961 5 31 bmse000961 5 32 bmse000961 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 5.280 1JCH bmse000961 5 1 2 121.002 1JCH bmse000961 5 2 1 3.838 1JCH bmse000961 5 2 2 75.208 1JCH bmse000961 5 3 1 0.993 1JCH bmse000961 5 3 2 56.115 1JCH bmse000961 5 4 1 1.076 1JCH bmse000961 5 4 2 55.574 1JCH bmse000961 5 5 1 0.895 1JCH bmse000961 5 5 2 49.491 1JCH bmse000961 5 6 1 2.503 1JCH bmse000961 5 6 2 39.674 1JCH bmse000961 5 7 1 2.376 1JCH bmse000961 5 7 2 39.206 1JCH bmse000961 5 8 1 2.137 1JCH bmse000961 5 8 2 39.203 1JCH bmse000961 5 9 1 1.960 1JCH bmse000961 5 9 2 39.125 1JCH bmse000961 5 10 1 1.112 1JCH bmse000961 5 10 2 38.916 1JCH bmse000961 5 11 1 1.785 1JCH bmse000961 5 11 2 36.873 1JCH bmse000961 5 12 1 0.970 1JCH bmse000961 5 12 2 36.866 1JCH bmse000961 5 13 1 0.984 1JCH bmse000961 5 13 2 35.576 1JCH bmse000961 5 14 1 1.328 1JCH bmse000961 5 14 2 35.295 1JCH bmse000961 5 15 1 1.384 1JCH bmse000961 5 15 2 31.380 1JCH bmse000961 5 16 1 1.493 1JCH bmse000961 5 16 2 31.296 1JCH bmse000961 5 17 1 1.914 1JCH bmse000961 5 17 2 31.296 1JCH bmse000961 5 18 1 1.877 1JCH bmse000961 5 18 2 28.842 1JCH bmse000961 5 19 1 1.409 1JCH bmse000961 5 19 2 28.842 1JCH bmse000961 5 20 1 1.784 1JCH bmse000961 5 20 2 27.777 1JCH bmse000961 5 21 1 1.228 1JCH bmse000961 5 21 2 27.777 1JCH bmse000961 5 22 1 1.499 1JCH bmse000961 5 22 2 27.355 1JCH bmse000961 5 23 1 1.536 1JCH bmse000961 5 23 2 23.914 1JCH bmse000961 5 24 1 1.016 1JCH bmse000961 5 24 2 23.844 1JCH bmse000961 5 25 1 1.314 1JCH bmse000961 5 25 2 23.214 1JCH bmse000961 5 26 1 1.127 1JCH bmse000961 5 26 2 23.211 1JCH bmse000961 5 27 1 0.844 1JCH bmse000961 5 27 2 22.475 1JCH bmse000961 5 28 1 1.480 1JCH bmse000961 5 28 2 20.538 1JCH bmse000961 5 29 1 1.395 1JCH bmse000961 5 29 2 20.538 1JCH bmse000961 5 30 1 0.947 1JCH bmse000961 5 30 2 19.093 1JCH bmse000961 5 31 1 0.894 1JCH bmse000961 5 31 2 18.563 1JCH bmse000961 5 32 1 0.651 1JCH bmse000961 5 32 2 11.622 1JCH bmse000961 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 5.280 1 1 1 1 H54 bmse000961 5 1 2 121.002 1 1 1 1 C9 bmse000961 5 2 1 3.838 1 1 1 1 H73 bmse000961 5 2 2 75.208 1 1 1 1 C21 bmse000961 5 3 1 0.993 1 1 1 1 H76 bmse000961 5 3 1 0.993 1 1 1 1 H75 bmse000961 5 3 2 56.115 1 1 1 1 C23 bmse000961 5 3 2 56.115 1 1 1 1 C24 bmse000961 5 4 1 1.076 1 1 1 1 H76 bmse000961 5 4 1 1.076 1 1 1 1 H75 bmse000961 5 4 2 55.574 1 1 1 1 C23 bmse000961 5 4 2 55.574 1 1 1 1 C24 bmse000961 5 5 1 0.895 1 1 1 1 H77 bmse000961 5 5 2 49.491 1 1 1 1 C25 bmse000961 5 6 1 2.503 1 1 1 1 H67 bmse000961 5 6 1 2.503 1 1 1 1 H68 bmse000961 5 6 1 2.503 1 1 1 1 H59 bmse000961 5 6 1 2.503 1 1 1 1 H60 bmse000961 5 6 1 2.503 1 1 1 1 H63 bmse000961 5 6 1 2.503 1 1 1 1 H64 bmse000961 5 6 1 2.503 1 1 1 1 H57 bmse000961 5 6 1 2.503 1 1 1 1 H58 bmse000961 5 6 1 2.503 1 1 1 1 H55 bmse000961 5 6 1 2.503 1 1 1 1 H56 bmse000961 5 6 1 2.503 1 1 1 1 H65 bmse000961 5 6 1 2.503 1 1 1 1 H66 bmse000961 5 6 1 2.503 1 1 1 1 H69 bmse000961 5 6 1 2.503 1 1 1 1 H70 bmse000961 5 6 1 2.503 1 1 1 1 H61 bmse000961 5 6 1 2.503 1 1 1 1 H62 bmse000961 5 6 1 2.503 1 1 1 1 H52 bmse000961 5 6 1 2.503 1 1 1 1 H53 bmse000961 5 6 1 2.503 1 1 1 1 H48 bmse000961 5 6 1 2.503 1 1 1 1 H49 bmse000961 5 6 1 2.503 1 1 1 1 H50 bmse000961 5 6 1 2.503 1 1 1 1 H51 bmse000961 5 6 2 39.674 1 1 1 1 C16 bmse000961 5 6 2 39.674 1 1 1 1 C12 bmse000961 5 6 2 39.674 1 1 1 1 C11 bmse000961 5 6 2 39.674 1 1 1 1 C10 bmse000961 5 6 2 39.674 1 1 1 1 C15 bmse000961 5 6 2 39.674 1 1 1 1 C17 bmse000961 5 6 2 39.674 1 1 1 1 C13 bmse000961 5 6 2 39.674 1 1 1 1 C8 bmse000961 5 6 2 39.674 1 1 1 1 C6 bmse000961 5 6 2 39.674 1 1 1 1 C7 bmse000961 5 7 1 2.376 1 1 1 1 H67 bmse000961 5 7 1 2.376 1 1 1 1 H68 bmse000961 5 7 1 2.376 1 1 1 1 H59 bmse000961 5 7 1 2.376 1 1 1 1 H60 bmse000961 5 7 1 2.376 1 1 1 1 H63 bmse000961 5 7 1 2.376 1 1 1 1 H64 bmse000961 5 7 1 2.376 1 1 1 1 H57 bmse000961 5 7 1 2.376 1 1 1 1 H58 bmse000961 5 7 1 2.376 1 1 1 1 H55 bmse000961 5 7 1 2.376 1 1 1 1 H56 bmse000961 5 7 1 2.376 1 1 1 1 H65 bmse000961 5 7 1 2.376 1 1 1 1 H66 bmse000961 5 7 1 2.376 1 1 1 1 H69 bmse000961 5 7 1 2.376 1 1 1 1 H70 bmse000961 5 7 1 2.376 1 1 1 1 H61 bmse000961 5 7 1 2.376 1 1 1 1 H62 bmse000961 5 7 1 2.376 1 1 1 1 H52 bmse000961 5 7 1 2.376 1 1 1 1 H53 bmse000961 5 7 1 2.376 1 1 1 1 H48 bmse000961 5 7 1 2.376 1 1 1 1 H49 bmse000961 5 7 1 2.376 1 1 1 1 H50 bmse000961 5 7 1 2.376 1 1 1 1 H51 bmse000961 5 7 2 39.206 1 1 1 1 C16 bmse000961 5 7 2 39.206 1 1 1 1 C12 bmse000961 5 7 2 39.206 1 1 1 1 C11 bmse000961 5 7 2 39.206 1 1 1 1 C10 bmse000961 5 7 2 39.206 1 1 1 1 C15 bmse000961 5 7 2 39.206 1 1 1 1 C17 bmse000961 5 7 2 39.206 1 1 1 1 C13 bmse000961 5 7 2 39.206 1 1 1 1 C8 bmse000961 5 7 2 39.206 1 1 1 1 C6 bmse000961 5 7 2 39.206 1 1 1 1 C7 bmse000961 5 8 1 2.137 1 1 1 1 H67 bmse000961 5 8 1 2.137 1 1 1 1 H68 bmse000961 5 8 1 2.137 1 1 1 1 H59 bmse000961 5 8 1 2.137 1 1 1 1 H60 bmse000961 5 8 1 2.137 1 1 1 1 H63 bmse000961 5 8 1 2.137 1 1 1 1 H64 bmse000961 5 8 1 2.137 1 1 1 1 H57 bmse000961 5 8 1 2.137 1 1 1 1 H58 bmse000961 5 8 1 2.137 1 1 1 1 H55 bmse000961 5 8 1 2.137 1 1 1 1 H56 bmse000961 5 8 1 2.137 1 1 1 1 H65 bmse000961 5 8 1 2.137 1 1 1 1 H66 bmse000961 5 8 1 2.137 1 1 1 1 H69 bmse000961 5 8 1 2.137 1 1 1 1 H70 bmse000961 5 8 1 2.137 1 1 1 1 H61 bmse000961 5 8 1 2.137 1 1 1 1 H62 bmse000961 5 8 1 2.137 1 1 1 1 H52 bmse000961 5 8 1 2.137 1 1 1 1 H53 bmse000961 5 8 1 2.137 1 1 1 1 H48 bmse000961 5 8 1 2.137 1 1 1 1 H49 bmse000961 5 8 1 2.137 1 1 1 1 H50 bmse000961 5 8 1 2.137 1 1 1 1 H51 bmse000961 5 8 2 39.203 1 1 1 1 C16 bmse000961 5 8 2 39.203 1 1 1 1 C12 bmse000961 5 8 2 39.203 1 1 1 1 C11 bmse000961 5 8 2 39.203 1 1 1 1 C10 bmse000961 5 8 2 39.203 1 1 1 1 C15 bmse000961 5 8 2 39.203 1 1 1 1 C17 bmse000961 5 8 2 39.203 1 1 1 1 C13 bmse000961 5 8 2 39.203 1 1 1 1 C8 bmse000961 5 8 2 39.203 1 1 1 1 C6 bmse000961 5 8 2 39.203 1 1 1 1 C7 bmse000961 5 9 1 1.960 1 1 1 1 H67 bmse000961 5 9 1 1.960 1 1 1 1 H68 bmse000961 5 9 1 1.960 1 1 1 1 H59 bmse000961 5 9 1 1.960 1 1 1 1 H60 bmse000961 5 9 1 1.960 1 1 1 1 H63 bmse000961 5 9 1 1.960 1 1 1 1 H64 bmse000961 5 9 1 1.960 1 1 1 1 H57 bmse000961 5 9 1 1.960 1 1 1 1 H58 bmse000961 5 9 1 1.960 1 1 1 1 H55 bmse000961 5 9 1 1.960 1 1 1 1 H56 bmse000961 5 9 1 1.960 1 1 1 1 H65 bmse000961 5 9 1 1.960 1 1 1 1 H66 bmse000961 5 9 1 1.960 1 1 1 1 H69 bmse000961 5 9 1 1.960 1 1 1 1 H70 bmse000961 5 9 1 1.960 1 1 1 1 H61 bmse000961 5 9 1 1.960 1 1 1 1 H62 bmse000961 5 9 1 1.960 1 1 1 1 H52 bmse000961 5 9 1 1.960 1 1 1 1 H53 bmse000961 5 9 1 1.960 1 1 1 1 H48 bmse000961 5 9 1 1.960 1 1 1 1 H49 bmse000961 5 9 1 1.960 1 1 1 1 H50 bmse000961 5 9 1 1.960 1 1 1 1 H51 bmse000961 5 9 2 39.125 1 1 1 1 C16 bmse000961 5 9 2 39.125 1 1 1 1 C12 bmse000961 5 9 2 39.125 1 1 1 1 C11 bmse000961 5 9 2 39.125 1 1 1 1 C10 bmse000961 5 9 2 39.125 1 1 1 1 C15 bmse000961 5 9 2 39.125 1 1 1 1 C17 bmse000961 5 9 2 39.125 1 1 1 1 C13 bmse000961 5 9 2 39.125 1 1 1 1 C8 bmse000961 5 9 2 39.125 1 1 1 1 C6 bmse000961 5 9 2 39.125 1 1 1 1 C7 bmse000961 5 10 1 1.112 1 1 1 1 H67 bmse000961 5 10 1 1.112 1 1 1 1 H68 bmse000961 5 10 1 1.112 1 1 1 1 H59 bmse000961 5 10 1 1.112 1 1 1 1 H60 bmse000961 5 10 1 1.112 1 1 1 1 H63 bmse000961 5 10 1 1.112 1 1 1 1 H64 bmse000961 5 10 1 1.112 1 1 1 1 H57 bmse000961 5 10 1 1.112 1 1 1 1 H58 bmse000961 5 10 1 1.112 1 1 1 1 H55 bmse000961 5 10 1 1.112 1 1 1 1 H56 bmse000961 5 10 1 1.112 1 1 1 1 H65 bmse000961 5 10 1 1.112 1 1 1 1 H66 bmse000961 5 10 1 1.112 1 1 1 1 H69 bmse000961 5 10 1 1.112 1 1 1 1 H70 bmse000961 5 10 1 1.112 1 1 1 1 H61 bmse000961 5 10 1 1.112 1 1 1 1 H62 bmse000961 5 10 1 1.112 1 1 1 1 H52 bmse000961 5 10 1 1.112 1 1 1 1 H53 bmse000961 5 10 1 1.112 1 1 1 1 H48 bmse000961 5 10 1 1.112 1 1 1 1 H49 bmse000961 5 10 1 1.112 1 1 1 1 H50 bmse000961 5 10 1 1.112 1 1 1 1 H51 bmse000961 5 10 2 38.916 1 1 1 1 C16 bmse000961 5 10 2 38.916 1 1 1 1 C12 bmse000961 5 10 2 38.916 1 1 1 1 C11 bmse000961 5 10 2 38.916 1 1 1 1 C10 bmse000961 5 10 2 38.916 1 1 1 1 C15 bmse000961 5 10 2 38.916 1 1 1 1 C17 bmse000961 5 10 2 38.916 1 1 1 1 C13 bmse000961 5 10 2 38.916 1 1 1 1 C8 bmse000961 5 10 2 38.916 1 1 1 1 C6 bmse000961 5 10 2 38.916 1 1 1 1 C7 bmse000961 5 11 1 1.785 1 1 1 1 H67 bmse000961 5 11 1 1.785 1 1 1 1 H68 bmse000961 5 11 1 1.785 1 1 1 1 H59 bmse000961 5 11 1 1.785 1 1 1 1 H60 bmse000961 5 11 1 1.785 1 1 1 1 H63 bmse000961 5 11 1 1.785 1 1 1 1 H64 bmse000961 5 11 1 1.785 1 1 1 1 H57 bmse000961 5 11 1 1.785 1 1 1 1 H58 bmse000961 5 11 1 1.785 1 1 1 1 H55 bmse000961 5 11 1 1.785 1 1 1 1 H56 bmse000961 5 11 1 1.785 1 1 1 1 H65 bmse000961 5 11 1 1.785 1 1 1 1 H66 bmse000961 5 11 1 1.785 1 1 1 1 H69 bmse000961 5 11 1 1.785 1 1 1 1 H70 bmse000961 5 11 1 1.785 1 1 1 1 H61 bmse000961 5 11 1 1.785 1 1 1 1 H62 bmse000961 5 11 1 1.785 1 1 1 1 H52 bmse000961 5 11 1 1.785 1 1 1 1 H53 bmse000961 5 11 1 1.785 1 1 1 1 H48 bmse000961 5 11 1 1.785 1 1 1 1 H49 bmse000961 5 11 1 1.785 1 1 1 1 H50 bmse000961 5 11 1 1.785 1 1 1 1 H51 bmse000961 5 11 2 36.873 1 1 1 1 C16 bmse000961 5 11 2 36.873 1 1 1 1 C12 bmse000961 5 11 2 36.873 1 1 1 1 C11 bmse000961 5 11 2 36.873 1 1 1 1 C10 bmse000961 5 11 2 36.873 1 1 1 1 C15 bmse000961 5 11 2 36.873 1 1 1 1 C17 bmse000961 5 11 2 36.873 1 1 1 1 C13 bmse000961 5 11 2 36.873 1 1 1 1 C8 bmse000961 5 11 2 36.873 1 1 1 1 C6 bmse000961 5 11 2 36.873 1 1 1 1 C7 bmse000961 5 12 1 0.970 1 1 1 1 H67 bmse000961 5 12 1 0.970 1 1 1 1 H68 bmse000961 5 12 1 0.970 1 1 1 1 H59 bmse000961 5 12 1 0.970 1 1 1 1 H60 bmse000961 5 12 1 0.970 1 1 1 1 H63 bmse000961 5 12 1 0.970 1 1 1 1 H64 bmse000961 5 12 1 0.970 1 1 1 1 H57 bmse000961 5 12 1 0.970 1 1 1 1 H58 bmse000961 5 12 1 0.970 1 1 1 1 H55 bmse000961 5 12 1 0.970 1 1 1 1 H56 bmse000961 5 12 1 0.970 1 1 1 1 H65 bmse000961 5 12 1 0.970 1 1 1 1 H66 bmse000961 5 12 1 0.970 1 1 1 1 H69 bmse000961 5 12 1 0.970 1 1 1 1 H70 bmse000961 5 12 1 0.970 1 1 1 1 H61 bmse000961 5 12 1 0.970 1 1 1 1 H62 bmse000961 5 12 1 0.970 1 1 1 1 H52 bmse000961 5 12 1 0.970 1 1 1 1 H53 bmse000961 5 12 1 0.970 1 1 1 1 H48 bmse000961 5 12 1 0.970 1 1 1 1 H49 bmse000961 5 12 1 0.970 1 1 1 1 H50 bmse000961 5 12 1 0.970 1 1 1 1 H51 bmse000961 5 12 2 36.866 1 1 1 1 C16 bmse000961 5 12 2 36.866 1 1 1 1 C12 bmse000961 5 12 2 36.866 1 1 1 1 C11 bmse000961 5 12 2 36.866 1 1 1 1 C10 bmse000961 5 12 2 36.866 1 1 1 1 C15 bmse000961 5 12 2 36.866 1 1 1 1 C17 bmse000961 5 12 2 36.866 1 1 1 1 C13 bmse000961 5 12 2 36.866 1 1 1 1 C8 bmse000961 5 12 2 36.866 1 1 1 1 C6 bmse000961 5 12 2 36.866 1 1 1 1 C7 bmse000961 5 13 1 0.984 1 1 1 1 H67 bmse000961 5 13 1 0.984 1 1 1 1 H68 bmse000961 5 13 1 0.984 1 1 1 1 H59 bmse000961 5 13 1 0.984 1 1 1 1 H60 bmse000961 5 13 1 0.984 1 1 1 1 H63 bmse000961 5 13 1 0.984 1 1 1 1 H64 bmse000961 5 13 1 0.984 1 1 1 1 H57 bmse000961 5 13 1 0.984 1 1 1 1 H58 bmse000961 5 13 1 0.984 1 1 1 1 H55 bmse000961 5 13 1 0.984 1 1 1 1 H56 bmse000961 5 13 1 0.984 1 1 1 1 H65 bmse000961 5 13 1 0.984 1 1 1 1 H66 bmse000961 5 13 1 0.984 1 1 1 1 H69 bmse000961 5 13 1 0.984 1 1 1 1 H70 bmse000961 5 13 1 0.984 1 1 1 1 H61 bmse000961 5 13 1 0.984 1 1 1 1 H62 bmse000961 5 13 1 0.984 1 1 1 1 H52 bmse000961 5 13 1 0.984 1 1 1 1 H53 bmse000961 5 13 1 0.984 1 1 1 1 H48 bmse000961 5 13 1 0.984 1 1 1 1 H49 bmse000961 5 13 1 0.984 1 1 1 1 H50 bmse000961 5 13 1 0.984 1 1 1 1 H51 bmse000961 5 13 2 35.576 1 1 1 1 C16 bmse000961 5 13 2 35.576 1 1 1 1 C12 bmse000961 5 13 2 35.576 1 1 1 1 C11 bmse000961 5 13 2 35.576 1 1 1 1 C10 bmse000961 5 13 2 35.576 1 1 1 1 C15 bmse000961 5 13 2 35.576 1 1 1 1 C17 bmse000961 5 13 2 35.576 1 1 1 1 C13 bmse000961 5 13 2 35.576 1 1 1 1 C8 bmse000961 5 13 2 35.576 1 1 1 1 C6 bmse000961 5 13 2 35.576 1 1 1 1 C7 bmse000961 5 14 1 1.328 1 1 1 1 H72 bmse000961 5 14 2 35.295 1 1 1 1 C19 bmse000961 5 15 1 1.384 1 1 1 1 H74 bmse000961 5 15 2 31.380 1 1 1 1 C22 bmse000961 5 16 1 1.493 1 1 1 1 H67 bmse000961 5 16 1 1.493 1 1 1 1 H68 bmse000961 5 16 1 1.493 1 1 1 1 H59 bmse000961 5 16 1 1.493 1 1 1 1 H60 bmse000961 5 16 1 1.493 1 1 1 1 H63 bmse000961 5 16 1 1.493 1 1 1 1 H64 bmse000961 5 16 1 1.493 1 1 1 1 H57 bmse000961 5 16 1 1.493 1 1 1 1 H58 bmse000961 5 16 1 1.493 1 1 1 1 H55 bmse000961 5 16 1 1.493 1 1 1 1 H56 bmse000961 5 16 1 1.493 1 1 1 1 H65 bmse000961 5 16 1 1.493 1 1 1 1 H66 bmse000961 5 16 1 1.493 1 1 1 1 H69 bmse000961 5 16 1 1.493 1 1 1 1 H70 bmse000961 5 16 1 1.493 1 1 1 1 H61 bmse000961 5 16 1 1.493 1 1 1 1 H62 bmse000961 5 16 1 1.493 1 1 1 1 H52 bmse000961 5 16 1 1.493 1 1 1 1 H53 bmse000961 5 16 1 1.493 1 1 1 1 H48 bmse000961 5 16 1 1.493 1 1 1 1 H49 bmse000961 5 16 1 1.493 1 1 1 1 H50 bmse000961 5 16 1 1.493 1 1 1 1 H51 bmse000961 5 16 2 31.296 1 1 1 1 C16 bmse000961 5 16 2 31.296 1 1 1 1 C12 bmse000961 5 16 2 31.296 1 1 1 1 C11 bmse000961 5 16 2 31.296 1 1 1 1 C10 bmse000961 5 16 2 31.296 1 1 1 1 C15 bmse000961 5 16 2 31.296 1 1 1 1 C17 bmse000961 5 16 2 31.296 1 1 1 1 C13 bmse000961 5 16 2 31.296 1 1 1 1 C8 bmse000961 5 16 2 31.296 1 1 1 1 C6 bmse000961 5 16 2 31.296 1 1 1 1 C7 bmse000961 5 17 1 1.914 1 1 1 1 H67 bmse000961 5 17 1 1.914 1 1 1 1 H68 bmse000961 5 17 1 1.914 1 1 1 1 H59 bmse000961 5 17 1 1.914 1 1 1 1 H60 bmse000961 5 17 1 1.914 1 1 1 1 H63 bmse000961 5 17 1 1.914 1 1 1 1 H64 bmse000961 5 17 1 1.914 1 1 1 1 H57 bmse000961 5 17 1 1.914 1 1 1 1 H58 bmse000961 5 17 1 1.914 1 1 1 1 H55 bmse000961 5 17 1 1.914 1 1 1 1 H56 bmse000961 5 17 1 1.914 1 1 1 1 H65 bmse000961 5 17 1 1.914 1 1 1 1 H66 bmse000961 5 17 1 1.914 1 1 1 1 H69 bmse000961 5 17 1 1.914 1 1 1 1 H70 bmse000961 5 17 1 1.914 1 1 1 1 H61 bmse000961 5 17 1 1.914 1 1 1 1 H62 bmse000961 5 17 1 1.914 1 1 1 1 H52 bmse000961 5 17 1 1.914 1 1 1 1 H53 bmse000961 5 17 1 1.914 1 1 1 1 H48 bmse000961 5 17 1 1.914 1 1 1 1 H49 bmse000961 5 17 1 1.914 1 1 1 1 H50 bmse000961 5 17 1 1.914 1 1 1 1 H51 bmse000961 5 17 2 31.296 1 1 1 1 C16 bmse000961 5 17 2 31.296 1 1 1 1 C12 bmse000961 5 17 2 31.296 1 1 1 1 C11 bmse000961 5 17 2 31.296 1 1 1 1 C10 bmse000961 5 17 2 31.296 1 1 1 1 C15 bmse000961 5 17 2 31.296 1 1 1 1 C17 bmse000961 5 17 2 31.296 1 1 1 1 C13 bmse000961 5 17 2 31.296 1 1 1 1 C8 bmse000961 5 17 2 31.296 1 1 1 1 C6 bmse000961 5 17 2 31.296 1 1 1 1 C7 bmse000961 5 18 1 1.877 1 1 1 1 H67 bmse000961 5 18 1 1.877 1 1 1 1 H68 bmse000961 5 18 1 1.877 1 1 1 1 H59 bmse000961 5 18 1 1.877 1 1 1 1 H60 bmse000961 5 18 1 1.877 1 1 1 1 H63 bmse000961 5 18 1 1.877 1 1 1 1 H64 bmse000961 5 18 1 1.877 1 1 1 1 H57 bmse000961 5 18 1 1.877 1 1 1 1 H58 bmse000961 5 18 1 1.877 1 1 1 1 H55 bmse000961 5 18 1 1.877 1 1 1 1 H56 bmse000961 5 18 1 1.877 1 1 1 1 H65 bmse000961 5 18 1 1.877 1 1 1 1 H66 bmse000961 5 18 1 1.877 1 1 1 1 H69 bmse000961 5 18 1 1.877 1 1 1 1 H70 bmse000961 5 18 1 1.877 1 1 1 1 H61 bmse000961 5 18 1 1.877 1 1 1 1 H62 bmse000961 5 18 1 1.877 1 1 1 1 H52 bmse000961 5 18 1 1.877 1 1 1 1 H53 bmse000961 5 18 1 1.877 1 1 1 1 H48 bmse000961 5 18 1 1.877 1 1 1 1 H49 bmse000961 5 18 1 1.877 1 1 1 1 H50 bmse000961 5 18 1 1.877 1 1 1 1 H51 bmse000961 5 18 2 28.842 1 1 1 1 C16 bmse000961 5 18 2 28.842 1 1 1 1 C12 bmse000961 5 18 2 28.842 1 1 1 1 C11 bmse000961 5 18 2 28.842 1 1 1 1 C10 bmse000961 5 18 2 28.842 1 1 1 1 C15 bmse000961 5 18 2 28.842 1 1 1 1 C17 bmse000961 5 18 2 28.842 1 1 1 1 C13 bmse000961 5 18 2 28.842 1 1 1 1 C8 bmse000961 5 18 2 28.842 1 1 1 1 C6 bmse000961 5 18 2 28.842 1 1 1 1 C7 bmse000961 5 19 1 1.409 1 1 1 1 H67 bmse000961 5 19 1 1.409 1 1 1 1 H68 bmse000961 5 19 1 1.409 1 1 1 1 H59 bmse000961 5 19 1 1.409 1 1 1 1 H60 bmse000961 5 19 1 1.409 1 1 1 1 H63 bmse000961 5 19 1 1.409 1 1 1 1 H64 bmse000961 5 19 1 1.409 1 1 1 1 H57 bmse000961 5 19 1 1.409 1 1 1 1 H58 bmse000961 5 19 1 1.409 1 1 1 1 H55 bmse000961 5 19 1 1.409 1 1 1 1 H56 bmse000961 5 19 1 1.409 1 1 1 1 H65 bmse000961 5 19 1 1.409 1 1 1 1 H66 bmse000961 5 19 1 1.409 1 1 1 1 H69 bmse000961 5 19 1 1.409 1 1 1 1 H70 bmse000961 5 19 1 1.409 1 1 1 1 H61 bmse000961 5 19 1 1.409 1 1 1 1 H62 bmse000961 5 19 1 1.409 1 1 1 1 H52 bmse000961 5 19 1 1.409 1 1 1 1 H53 bmse000961 5 19 1 1.409 1 1 1 1 H48 bmse000961 5 19 1 1.409 1 1 1 1 H49 bmse000961 5 19 1 1.409 1 1 1 1 H50 bmse000961 5 19 1 1.409 1 1 1 1 H51 bmse000961 5 19 2 28.842 1 1 1 1 C16 bmse000961 5 19 2 28.842 1 1 1 1 C12 bmse000961 5 19 2 28.842 1 1 1 1 C11 bmse000961 5 19 2 28.842 1 1 1 1 C10 bmse000961 5 19 2 28.842 1 1 1 1 C15 bmse000961 5 19 2 28.842 1 1 1 1 C17 bmse000961 5 19 2 28.842 1 1 1 1 C13 bmse000961 5 19 2 28.842 1 1 1 1 C8 bmse000961 5 19 2 28.842 1 1 1 1 C6 bmse000961 5 19 2 28.842 1 1 1 1 C7 bmse000961 5 20 1 1.784 1 1 1 1 H67 bmse000961 5 20 1 1.784 1 1 1 1 H68 bmse000961 5 20 1 1.784 1 1 1 1 H59 bmse000961 5 20 1 1.784 1 1 1 1 H60 bmse000961 5 20 1 1.784 1 1 1 1 H63 bmse000961 5 20 1 1.784 1 1 1 1 H64 bmse000961 5 20 1 1.784 1 1 1 1 H57 bmse000961 5 20 1 1.784 1 1 1 1 H58 bmse000961 5 20 1 1.784 1 1 1 1 H55 bmse000961 5 20 1 1.784 1 1 1 1 H56 bmse000961 5 20 1 1.784 1 1 1 1 H65 bmse000961 5 20 1 1.784 1 1 1 1 H66 bmse000961 5 20 1 1.784 1 1 1 1 H69 bmse000961 5 20 1 1.784 1 1 1 1 H70 bmse000961 5 20 1 1.784 1 1 1 1 H61 bmse000961 5 20 1 1.784 1 1 1 1 H62 bmse000961 5 20 1 1.784 1 1 1 1 H52 bmse000961 5 20 1 1.784 1 1 1 1 H53 bmse000961 5 20 1 1.784 1 1 1 1 H48 bmse000961 5 20 1 1.784 1 1 1 1 H49 bmse000961 5 20 1 1.784 1 1 1 1 H50 bmse000961 5 20 1 1.784 1 1 1 1 H51 bmse000961 5 20 2 27.777 1 1 1 1 C16 bmse000961 5 20 2 27.777 1 1 1 1 C12 bmse000961 5 20 2 27.777 1 1 1 1 C11 bmse000961 5 20 2 27.777 1 1 1 1 C10 bmse000961 5 20 2 27.777 1 1 1 1 C15 bmse000961 5 20 2 27.777 1 1 1 1 C17 bmse000961 5 20 2 27.777 1 1 1 1 C13 bmse000961 5 20 2 27.777 1 1 1 1 C8 bmse000961 5 20 2 27.777 1 1 1 1 C6 bmse000961 5 20 2 27.777 1 1 1 1 C7 bmse000961 5 21 1 1.228 1 1 1 1 H67 bmse000961 5 21 1 1.228 1 1 1 1 H68 bmse000961 5 21 1 1.228 1 1 1 1 H59 bmse000961 5 21 1 1.228 1 1 1 1 H60 bmse000961 5 21 1 1.228 1 1 1 1 H63 bmse000961 5 21 1 1.228 1 1 1 1 H64 bmse000961 5 21 1 1.228 1 1 1 1 H57 bmse000961 5 21 1 1.228 1 1 1 1 H58 bmse000961 5 21 1 1.228 1 1 1 1 H55 bmse000961 5 21 1 1.228 1 1 1 1 H56 bmse000961 5 21 1 1.228 1 1 1 1 H65 bmse000961 5 21 1 1.228 1 1 1 1 H66 bmse000961 5 21 1 1.228 1 1 1 1 H69 bmse000961 5 21 1 1.228 1 1 1 1 H70 bmse000961 5 21 1 1.228 1 1 1 1 H61 bmse000961 5 21 1 1.228 1 1 1 1 H62 bmse000961 5 21 1 1.228 1 1 1 1 H52 bmse000961 5 21 1 1.228 1 1 1 1 H53 bmse000961 5 21 1 1.228 1 1 1 1 H48 bmse000961 5 21 1 1.228 1 1 1 1 H49 bmse000961 5 21 1 1.228 1 1 1 1 H50 bmse000961 5 21 1 1.228 1 1 1 1 H51 bmse000961 5 21 2 27.777 1 1 1 1 C16 bmse000961 5 21 2 27.777 1 1 1 1 C12 bmse000961 5 21 2 27.777 1 1 1 1 C11 bmse000961 5 21 2 27.777 1 1 1 1 C10 bmse000961 5 21 2 27.777 1 1 1 1 C15 bmse000961 5 21 2 27.777 1 1 1 1 C17 bmse000961 5 21 2 27.777 1 1 1 1 C13 bmse000961 5 21 2 27.777 1 1 1 1 C8 bmse000961 5 21 2 27.777 1 1 1 1 C6 bmse000961 5 21 2 27.777 1 1 1 1 C7 bmse000961 5 22 1 1.499 1 1 1 1 H71 bmse000961 5 22 2 27.355 1 1 1 1 C18 bmse000961 5 23 1 1.536 1 1 1 1 H67 bmse000961 5 23 1 1.536 1 1 1 1 H68 bmse000961 5 23 1 1.536 1 1 1 1 H59 bmse000961 5 23 1 1.536 1 1 1 1 H60 bmse000961 5 23 1 1.536 1 1 1 1 H63 bmse000961 5 23 1 1.536 1 1 1 1 H64 bmse000961 5 23 1 1.536 1 1 1 1 H57 bmse000961 5 23 1 1.536 1 1 1 1 H58 bmse000961 5 23 1 1.536 1 1 1 1 H55 bmse000961 5 23 1 1.536 1 1 1 1 H56 bmse000961 5 23 1 1.536 1 1 1 1 H65 bmse000961 5 23 1 1.536 1 1 1 1 H66 bmse000961 5 23 1 1.536 1 1 1 1 H69 bmse000961 5 23 1 1.536 1 1 1 1 H70 bmse000961 5 23 1 1.536 1 1 1 1 H61 bmse000961 5 23 1 1.536 1 1 1 1 H62 bmse000961 5 23 1 1.536 1 1 1 1 H52 bmse000961 5 23 1 1.536 1 1 1 1 H53 bmse000961 5 23 1 1.536 1 1 1 1 H48 bmse000961 5 23 1 1.536 1 1 1 1 H49 bmse000961 5 23 1 1.536 1 1 1 1 H50 bmse000961 5 23 1 1.536 1 1 1 1 H51 bmse000961 5 23 2 23.914 1 1 1 1 C16 bmse000961 5 23 2 23.914 1 1 1 1 C12 bmse000961 5 23 2 23.914 1 1 1 1 C11 bmse000961 5 23 2 23.914 1 1 1 1 C10 bmse000961 5 23 2 23.914 1 1 1 1 C15 bmse000961 5 23 2 23.914 1 1 1 1 C17 bmse000961 5 23 2 23.914 1 1 1 1 C13 bmse000961 5 23 2 23.914 1 1 1 1 C8 bmse000961 5 23 2 23.914 1 1 1 1 C6 bmse000961 5 23 2 23.914 1 1 1 1 C7 bmse000961 5 24 1 1.016 1 1 1 1 H67 bmse000961 5 24 1 1.016 1 1 1 1 H68 bmse000961 5 24 1 1.016 1 1 1 1 H59 bmse000961 5 24 1 1.016 1 1 1 1 H60 bmse000961 5 24 1 1.016 1 1 1 1 H63 bmse000961 5 24 1 1.016 1 1 1 1 H64 bmse000961 5 24 1 1.016 1 1 1 1 H57 bmse000961 5 24 1 1.016 1 1 1 1 H58 bmse000961 5 24 1 1.016 1 1 1 1 H55 bmse000961 5 24 1 1.016 1 1 1 1 H56 bmse000961 5 24 1 1.016 1 1 1 1 H65 bmse000961 5 24 1 1.016 1 1 1 1 H66 bmse000961 5 24 1 1.016 1 1 1 1 H69 bmse000961 5 24 1 1.016 1 1 1 1 H70 bmse000961 5 24 1 1.016 1 1 1 1 H61 bmse000961 5 24 1 1.016 1 1 1 1 H62 bmse000961 5 24 1 1.016 1 1 1 1 H52 bmse000961 5 24 1 1.016 1 1 1 1 H53 bmse000961 5 24 1 1.016 1 1 1 1 H48 bmse000961 5 24 1 1.016 1 1 1 1 H49 bmse000961 5 24 1 1.016 1 1 1 1 H50 bmse000961 5 24 1 1.016 1 1 1 1 H51 bmse000961 5 24 2 23.844 1 1 1 1 C16 bmse000961 5 24 2 23.844 1 1 1 1 C12 bmse000961 5 24 2 23.844 1 1 1 1 C11 bmse000961 5 24 2 23.844 1 1 1 1 C10 bmse000961 5 24 2 23.844 1 1 1 1 C15 bmse000961 5 24 2 23.844 1 1 1 1 C17 bmse000961 5 24 2 23.844 1 1 1 1 C13 bmse000961 5 24 2 23.844 1 1 1 1 C8 bmse000961 5 24 2 23.844 1 1 1 1 C6 bmse000961 5 24 2 23.844 1 1 1 1 C7 bmse000961 5 25 1 1.314 1 1 1 1 H67 bmse000961 5 25 1 1.314 1 1 1 1 H68 bmse000961 5 25 1 1.314 1 1 1 1 H59 bmse000961 5 25 1 1.314 1 1 1 1 H60 bmse000961 5 25 1 1.314 1 1 1 1 H63 bmse000961 5 25 1 1.314 1 1 1 1 H64 bmse000961 5 25 1 1.314 1 1 1 1 H57 bmse000961 5 25 1 1.314 1 1 1 1 H58 bmse000961 5 25 1 1.314 1 1 1 1 H55 bmse000961 5 25 1 1.314 1 1 1 1 H56 bmse000961 5 25 1 1.314 1 1 1 1 H65 bmse000961 5 25 1 1.314 1 1 1 1 H66 bmse000961 5 25 1 1.314 1 1 1 1 H69 bmse000961 5 25 1 1.314 1 1 1 1 H70 bmse000961 5 25 1 1.314 1 1 1 1 H61 bmse000961 5 25 1 1.314 1 1 1 1 H62 bmse000961 5 25 1 1.314 1 1 1 1 H52 bmse000961 5 25 1 1.314 1 1 1 1 H53 bmse000961 5 25 1 1.314 1 1 1 1 H48 bmse000961 5 25 1 1.314 1 1 1 1 H49 bmse000961 5 25 1 1.314 1 1 1 1 H50 bmse000961 5 25 1 1.314 1 1 1 1 H51 bmse000961 5 25 2 23.214 1 1 1 1 C16 bmse000961 5 25 2 23.214 1 1 1 1 C12 bmse000961 5 25 2 23.214 1 1 1 1 C11 bmse000961 5 25 2 23.214 1 1 1 1 C10 bmse000961 5 25 2 23.214 1 1 1 1 C15 bmse000961 5 25 2 23.214 1 1 1 1 C17 bmse000961 5 25 2 23.214 1 1 1 1 C13 bmse000961 5 25 2 23.214 1 1 1 1 C8 bmse000961 5 25 2 23.214 1 1 1 1 C6 bmse000961 5 25 2 23.214 1 1 1 1 C7 bmse000961 5 26 1 1.127 1 1 1 1 H67 bmse000961 5 26 1 1.127 1 1 1 1 H68 bmse000961 5 26 1 1.127 1 1 1 1 H59 bmse000961 5 26 1 1.127 1 1 1 1 H60 bmse000961 5 26 1 1.127 1 1 1 1 H63 bmse000961 5 26 1 1.127 1 1 1 1 H64 bmse000961 5 26 1 1.127 1 1 1 1 H57 bmse000961 5 26 1 1.127 1 1 1 1 H58 bmse000961 5 26 1 1.127 1 1 1 1 H55 bmse000961 5 26 1 1.127 1 1 1 1 H56 bmse000961 5 26 1 1.127 1 1 1 1 H65 bmse000961 5 26 1 1.127 1 1 1 1 H66 bmse000961 5 26 1 1.127 1 1 1 1 H69 bmse000961 5 26 1 1.127 1 1 1 1 H70 bmse000961 5 26 1 1.127 1 1 1 1 H61 bmse000961 5 26 1 1.127 1 1 1 1 H62 bmse000961 5 26 1 1.127 1 1 1 1 H52 bmse000961 5 26 1 1.127 1 1 1 1 H53 bmse000961 5 26 1 1.127 1 1 1 1 H48 bmse000961 5 26 1 1.127 1 1 1 1 H49 bmse000961 5 26 1 1.127 1 1 1 1 H50 bmse000961 5 26 1 1.127 1 1 1 1 H51 bmse000961 5 26 2 23.211 1 1 1 1 C16 bmse000961 5 26 2 23.211 1 1 1 1 C12 bmse000961 5 26 2 23.211 1 1 1 1 C11 bmse000961 5 26 2 23.211 1 1 1 1 C10 bmse000961 5 26 2 23.211 1 1 1 1 C15 bmse000961 5 26 2 23.211 1 1 1 1 C17 bmse000961 5 26 2 23.211 1 1 1 1 C13 bmse000961 5 26 2 23.211 1 1 1 1 C8 bmse000961 5 26 2 23.211 1 1 1 1 C6 bmse000961 5 26 2 23.211 1 1 1 1 C7 bmse000961 5 27 1 0.844 1 1 1 1 H35 bmse000961 5 27 1 0.844 1 1 1 1 H38 bmse000961 5 27 1 0.844 1 1 1 1 H37 bmse000961 5 27 1 0.844 1 1 1 1 H36 bmse000961 5 27 1 0.844 1 1 1 1 H34 bmse000961 5 27 1 0.844 1 1 1 1 H33 bmse000961 5 27 2 22.475 1 1 1 1 C1 bmse000961 5 27 2 22.475 1 1 1 1 C2 bmse000961 5 28 1 1.480 1 1 1 1 H67 bmse000961 5 28 1 1.480 1 1 1 1 H68 bmse000961 5 28 1 1.480 1 1 1 1 H59 bmse000961 5 28 1 1.480 1 1 1 1 H60 bmse000961 5 28 1 1.480 1 1 1 1 H63 bmse000961 5 28 1 1.480 1 1 1 1 H64 bmse000961 5 28 1 1.480 1 1 1 1 H57 bmse000961 5 28 1 1.480 1 1 1 1 H58 bmse000961 5 28 1 1.480 1 1 1 1 H55 bmse000961 5 28 1 1.480 1 1 1 1 H56 bmse000961 5 28 1 1.480 1 1 1 1 H65 bmse000961 5 28 1 1.480 1 1 1 1 H66 bmse000961 5 28 1 1.480 1 1 1 1 H69 bmse000961 5 28 1 1.480 1 1 1 1 H70 bmse000961 5 28 1 1.480 1 1 1 1 H61 bmse000961 5 28 1 1.480 1 1 1 1 H62 bmse000961 5 28 1 1.480 1 1 1 1 H52 bmse000961 5 28 1 1.480 1 1 1 1 H53 bmse000961 5 28 1 1.480 1 1 1 1 H48 bmse000961 5 28 1 1.480 1 1 1 1 H49 bmse000961 5 28 1 1.480 1 1 1 1 H50 bmse000961 5 28 1 1.480 1 1 1 1 H51 bmse000961 5 28 2 20.538 1 1 1 1 C16 bmse000961 5 28 2 20.538 1 1 1 1 C12 bmse000961 5 28 2 20.538 1 1 1 1 C11 bmse000961 5 28 2 20.538 1 1 1 1 C10 bmse000961 5 28 2 20.538 1 1 1 1 C15 bmse000961 5 28 2 20.538 1 1 1 1 C17 bmse000961 5 28 2 20.538 1 1 1 1 C13 bmse000961 5 28 2 20.538 1 1 1 1 C8 bmse000961 5 28 2 20.538 1 1 1 1 C6 bmse000961 5 28 2 20.538 1 1 1 1 C7 bmse000961 5 29 1 1.395 1 1 1 1 H67 bmse000961 5 29 1 1.395 1 1 1 1 H68 bmse000961 5 29 1 1.395 1 1 1 1 H59 bmse000961 5 29 1 1.395 1 1 1 1 H60 bmse000961 5 29 1 1.395 1 1 1 1 H63 bmse000961 5 29 1 1.395 1 1 1 1 H64 bmse000961 5 29 1 1.395 1 1 1 1 H57 bmse000961 5 29 1 1.395 1 1 1 1 H58 bmse000961 5 29 1 1.395 1 1 1 1 H55 bmse000961 5 29 1 1.395 1 1 1 1 H56 bmse000961 5 29 1 1.395 1 1 1 1 H65 bmse000961 5 29 1 1.395 1 1 1 1 H66 bmse000961 5 29 1 1.395 1 1 1 1 H69 bmse000961 5 29 1 1.395 1 1 1 1 H70 bmse000961 5 29 1 1.395 1 1 1 1 H61 bmse000961 5 29 1 1.395 1 1 1 1 H62 bmse000961 5 29 1 1.395 1 1 1 1 H52 bmse000961 5 29 1 1.395 1 1 1 1 H53 bmse000961 5 29 1 1.395 1 1 1 1 H48 bmse000961 5 29 1 1.395 1 1 1 1 H49 bmse000961 5 29 1 1.395 1 1 1 1 H50 bmse000961 5 29 1 1.395 1 1 1 1 H51 bmse000961 5 29 2 20.538 1 1 1 1 C16 bmse000961 5 29 2 20.538 1 1 1 1 C12 bmse000961 5 29 2 20.538 1 1 1 1 C11 bmse000961 5 29 2 20.538 1 1 1 1 C10 bmse000961 5 29 2 20.538 1 1 1 1 C15 bmse000961 5 29 2 20.538 1 1 1 1 C17 bmse000961 5 29 2 20.538 1 1 1 1 C13 bmse000961 5 29 2 20.538 1 1 1 1 C8 bmse000961 5 29 2 20.538 1 1 1 1 C6 bmse000961 5 29 2 20.538 1 1 1 1 C7 bmse000961 5 30 1 0.947 1 1 1 1 H43 bmse000961 5 30 1 0.947 1 1 1 1 H42 bmse000961 5 30 1 0.947 1 1 1 1 H44 bmse000961 5 30 2 19.093 1 1 1 1 C4 bmse000961 5 31 1 0.894 1 1 1 1 H39 bmse000961 5 31 1 0.894 1 1 1 1 H40 bmse000961 5 31 1 0.894 1 1 1 1 H41 bmse000961 5 31 2 18.563 1 1 1 1 C3 bmse000961 5 32 1 0.651 1 1 1 1 H47 bmse000961 5 32 1 0.651 1 1 1 1 H46 bmse000961 5 32 1 0.651 1 1 1 1 H45 bmse000961 5 32 2 11.622 1 1 1 1 C5 bmse000961 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000961 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000961 6 2 C 13 'Full C' 27916.7751765283 bmse000961 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000961 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000961 6 2 bmse000961 6 3 bmse000961 6 4 bmse000961 6 5 bmse000961 6 6 bmse000961 6 7 bmse000961 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 0.656 LR bmse000961 6 1 2 39.401 LR bmse000961 6 2 1 0.656 LR bmse000961 6 2 2 41.859 LR bmse000961 6 3 1 0.656 LR bmse000961 6 3 2 55.443 LR bmse000961 6 4 1 0.655 LR bmse000961 6 4 2 56.914 LR bmse000961 6 5 1 0.960 LR bmse000961 6 5 2 35.999 LR bmse000961 6 6 1 0.961 LR bmse000961 6 6 2 49.487 LR bmse000961 6 7 1 0.961 LR bmse000961 6 7 2 140.629 LR bmse000961 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 0.656 1 1 1 1 H47 bmse000961 6 1 1 0.656 1 1 1 1 H46 bmse000961 6 1 1 0.656 1 1 1 1 H45 bmse000961 6 1 2 39.401 1 1 1 1 C16 bmse000961 6 2 1 0.656 1 1 1 1 H47 bmse000961 6 2 1 0.656 1 1 1 1 H46 bmse000961 6 2 1 0.656 1 1 1 1 H45 bmse000961 6 2 2 41.859 1 1 1 1 C27 bmse000961 6 3 1 0.656 1 1 1 1 H47 bmse000961 6 3 1 0.656 1 1 1 1 H46 bmse000961 6 3 1 0.656 1 1 1 1 H45 bmse000961 6 3 2 55.443 1 1 1 1 C23 bmse000961 6 3 2 55.443 1 1 1 1 C24 bmse000961 6 4 1 0.655 1 1 1 1 H47 bmse000961 6 4 1 0.655 1 1 1 1 H46 bmse000961 6 4 1 0.655 1 1 1 1 H45 bmse000961 6 4 2 56.914 1 1 1 1 C23 bmse000961 6 4 2 56.914 1 1 1 1 C24 bmse000961 6 5 1 0.960 1 1 1 1 H43 bmse000961 6 5 1 0.960 1 1 1 1 H42 bmse000961 6 5 1 0.960 1 1 1 1 H44 bmse000961 6 5 2 35.999 1 1 1 1 C26 bmse000961 6 6 1 0.961 1 1 1 1 H43 bmse000961 6 6 1 0.961 1 1 1 1 H42 bmse000961 6 6 1 0.961 1 1 1 1 H44 bmse000961 6 6 2 49.487 1 1 1 1 C25 bmse000961 6 7 1 0.961 1 1 1 1 H43 bmse000961 6 7 1 0.961 1 1 1 1 H42 bmse000961 6 7 1 0.961 1 1 1 1 H44 bmse000961 6 7 2 140.629 1 1 1 1 C20 bmse000961 6 stop_ save_