data_bmse000477 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000477 _Entry.Title beta-sitosterol _Entry.Version_type update _Entry.Submission_date 2008-04-18 _Entry.Accession_date 2008-04-18 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000477 _Entry.BMRB_internal_directory_name beta_sitosterol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000477 2 Mark Anderson E. bmse000477 3 John Markley L. bmse000477 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000477 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000477 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 bmse000477 '1H chemical shifts' 49 bmse000477 '1H chemical shifts' 49 bmse000477 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 . . 2008-04-18 2008-04-18 original BMRB 'Original spectra from MMC' bmse000477 2 . . 2008-06-17 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000477 3 . . 2008-07-09 2008-04-18 update BMRB 'fixed misplaced 2D coordinates' bmse000477 4 . . 2008-10-21 2008-04-18 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000477 5 . . 2008-10-21 2008-04-18 update BMRB 'Added assembly and entity information' bmse000477 6 . . 2008-10-28 2008-04-18 update BMRB 'added image and structure file paths' bmse000477 7 . . 2008-11-03 2008-04-18 update BMRB 'Altered tag names due to dictionary update' bmse000477 8 . . 2009-06-03 2008-04-18 update Author 'Updated data with new 13C reference' bmse000477 9 . . 2009-06-04 2008-04-18 update Author 'Updated data with new 13C reference' bmse000477 10 . . 2009-06-18 2008-04-18 update Author 'removed previous assignments,' bmse000477 11 . . 2009-06-18 2008-04-18 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000477 12 . . 2009-07-20 2008-04-18 update BMRB 'Updated the InChI string to match PubChem' bmse000477 13 . . 2010-02-12 2008-04-18 update Author 'updated peak lists and data because of new referencing' bmse000477 14 . . 2010-11-11 2008-04-18 update BMRB 'Reset sweep widths to those found in parameter files' bmse000477 15 . . 2011-03-04 2008-04-18 update BMRB 'Fixed peak list ID issue' bmse000477 16 . . 2011-04-04 2008-04-18 update BMRB 'Added Provenance tag to chem_comp' bmse000477 17 . . 2011-04-11 2008-04-18 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000477 18 . . 2011-09-09 2008-04-18 update BMRB 'Brought up to date with latest Dictionary' bmse000477 19 . . 2011-09-21 2008-04-18 update BMRB 'Standardized Experiment_file data paths' bmse000477 20 . . 2011-09-21 2008-04-18 update BMRB 'Added base dir to data file path' bmse000477 21 . . 2011-12-14 2008-04-18 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000477 22 . . 2012-09-13 2008-04-18 update BMRB 'Added PubChem SID 85165263 to database loop' bmse000477 23 . . 2012-10-17 2008-04-18 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000477 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000477 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000477 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000477 _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. bmse000477 1 2 T. Barrett T. ? bmse000477 1 3 D. Benson D. A. bmse000477 1 4 S. Bryant S. H. bmse000477 1 5 K. Canese K. ? bmse000477 1 6 V. Chetvenin V. ? bmse000477 1 7 D. Church D. M. bmse000477 1 8 M. DiCuccio M. ? bmse000477 1 9 R. Edgar R. ? bmse000477 1 10 S. Federhen S. ? bmse000477 1 11 L. Geer L. Y. bmse000477 1 12 W. Helmberg W. ? bmse000477 1 13 Y. Kapustin Y. ? bmse000477 1 14 D. Kenton D. L. bmse000477 1 15 O. Khovayko O. ? bmse000477 1 16 D. Lipman D. J. bmse000477 1 17 T. Madden T. L. bmse000477 1 18 D. Maglott D. R. bmse000477 1 19 J. Ostell J. ? bmse000477 1 20 K. Pruitt K. D. bmse000477 1 21 G. Schuler G. D. bmse000477 1 22 L. Schriml L. M. bmse000477 1 23 E. Sequeira E. ? bmse000477 1 24 S. Sherry S. T. bmse000477 1 25 K. Sirotkin K. ? bmse000477 1 26 A. Souvorov A. ? bmse000477 1 27 G. Starchenko G. ? bmse000477 1 28 T. Suzek T. O. bmse000477 1 29 R. Tatusov R. ? bmse000477 1 30 T. Tatusova T. A. bmse000477 1 31 L. Bagner L. ? bmse000477 1 32 E. Yaschenko E. ? bmse000477 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000477 _Assembly.ID 1 _Assembly.Name beta-sitosterol _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 beta-sitosterol 1 $beta-sitosterol yes native no no bmse000477 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta-sitosterol _Entity.Sf_category entity _Entity.Sf_framecode beta-sitosterol _Entity.Entry_ID bmse000477 _Entity.ID 1 _Entity.Name beta-sitosterol _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 bmse000477 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 bmse000477 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $beta-sitosterol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000477 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 bmse000477 _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 $beta-sitosterol 'chemical synthesis' bmse000477 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 bmse000477 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name beta-sitosterol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000477 _Chem_comp.InChI_code InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C29 H50 O' _Chem_comp.Formula_weight 414.7067 _Chem_comp.Formula_mono_iso_wt_nat 414.3861662271 _Chem_comp.Formula_mono_iso_wt_13C 443.4834565233 _Chem_comp.Formula_mono_iso_wt_15N 414.3861662271 _Chem_comp.Formula_mono_iso_wt_13C_15N 443.4834565233 _Chem_comp.Image_file_name bmse000477.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000477.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 .beta.-Sitosterin synonym bmse000477 1 24.alpha.-Ethylcholesterol synonym bmse000477 1 stigmast-5-en-3beta-ol synonym bmse000477 1 Stigmast-5-en-3.beta.-ol synonym bmse000477 1 .alpha.-Dihydrofucosterol synonym bmse000477 1 Sitosterol synonym bmse000477 1 'Angelicin (steroid)' synonym bmse000477 1 (3beta)-stigmast-5-en-3-ol synonym bmse000477 1 beta-Sitosterol synonym bmse000477 1 Harzol synonym bmse000477 1 Angelicin synonym bmse000477 1 24beta-Ethylcholesterol synonym bmse000477 1 Cupreol synonym bmse000477 1 Quebrachol synonym bmse000477 1 Triastonal synonym bmse000477 1 22,23-Dihydrostigmasterol synonym bmse000477 1 'Stigmast-5-en-3-ol, (3.beta.)-' synonym bmse000477 1 .beta.-Sitosterol synonym bmse000477 1 alpha-Dihydrofucosterol synonym bmse000477 1 Rhamnol synonym bmse000477 1 'SITOSTEROL, BETA' synonym bmse000477 1 5-Stigmasten-3beta-ol synonym bmse000477 1 'Stigmasterol, 22,23-dihydro-' synonym bmse000477 1 Sito-Lande synonym bmse000477 1 Cinchol synonym bmse000477 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/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 ; INCHI na na bmse000477 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 INCHI ALATIS 3.003 bmse000477 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)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_NAME bmse000477 1 ; (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000477 1 ; (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000477 1 ; (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_CAS_NAME bmse000477 1 ; (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000477 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C bmse000477 1 isomeric CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C bmse000477 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 O30 O 2.5357 -3.6598 1 bmse000477 1 C29 C 7.9288 -0.6074 2 bmse000477 1 C26 C 7.9288 -1.6074 3 bmse000477 1 C24 C 7.0628 -2.1074 4 bmse000477 1 C27 C 6.1968 -1.6074 5 bmse000477 1 C25 C 8.8750 -0.3027 6 bmse000477 1 C17 C 7.0628 -0.1074 7 bmse000477 1 C28 C 5.2868 -2.1143 8 bmse000477 1 C13 C 8.8750 -1.9122 9 bmse000477 1 C15 C 6.1968 -0.6074 10 bmse000477 1 C12 C 9.4586 -1.1074 11 bmse000477 1 C11 C 7.0789 -3.1489 12 bmse000477 1 C20 C 9.1857 0.6478 13 bmse000477 1 C6 C 7.9288 0.3926 14 bmse000477 1 C22 C 5.2787 -3.1559 15 bmse000477 1 C16 C 4.3599 -1.5502 16 bmse000477 1 C10 C 6.1808 -3.6767 17 bmse000477 1 C5 C 5.2945 -1.1143 18 bmse000477 1 C18 C 4.3433 -3.7056 19 bmse000477 1 C8 C 10.1642 0.8540 20 bmse000477 1 C14 C 3.4120 -2.0781 21 bmse000477 1 C23 C 3.4037 -3.1631 22 bmse000477 1 C4 C 8.5179 1.3921 23 bmse000477 1 C9 C 10.4749 1.8046 24 bmse000477 1 C21 C 11.4534 2.0108 25 bmse000477 1 C19 C 11.7640 2.9613 26 bmse000477 1 C7 C 12.1212 1.2665 27 bmse000477 1 C2 C 12.7425 3.1675 28 bmse000477 1 C3 C 11.0962 3.7056 29 bmse000477 1 C1 C 13.0997 1.4727 30 bmse000477 1 H78 H 8.0135 -2.4029 31 bmse000477 1 H76 H 7.7587 -2.5021 32 bmse000477 1 H79 H 6.8896 -1.2074 33 bmse000477 1 H77 H 9.6654 -0.1786 34 bmse000477 1 H68 H 7.4613 0.3675 35 bmse000477 1 H69 H 6.6643 0.3675 36 bmse000477 1 H60 H 8.6240 -2.4791 37 bmse000477 1 H61 H 9.4124 -2.2214 38 bmse000477 1 H64 H 5.5862 -0.7151 39 bmse000477 1 H65 H 5.9847 -0.0248 40 bmse000477 1 H58 H 9.9195 -1.5222 41 bmse000477 1 H59 H 9.9195 -0.6927 42 bmse000477 1 H56 H 7.2969 -3.7293 43 bmse000477 1 H57 H 7.6880 -3.0334 44 bmse000477 1 H73 H 9.3783 1.2371 45 bmse000477 1 H46 H 7.9288 1.0126 46 bmse000477 1 H47 H 8.5488 0.3926 47 bmse000477 1 H48 H 7.3088 0.3926 48 bmse000477 1 H66 H 4.7681 -1.0835 49 bmse000477 1 H67 H 3.9700 -1.0682 50 bmse000477 1 H55 H 6.1832 -4.2967 51 bmse000477 1 H45 H 5.9145 -1.1191 52 bmse000477 1 H43 H 5.2993 -0.4943 53 bmse000477 1 H44 H 4.6745 -1.1095 54 bmse000477 1 H70 H 3.9460 -4.1816 55 bmse000477 1 H71 H 4.7443 -4.1785 56 bmse000477 1 H51 H 10.7780 0.7667 57 bmse000477 1 H52 H 10.1848 0.2344 58 bmse000477 1 H62 H 3.2075 -1.4929 59 bmse000477 1 H63 H 2.8004 -2.1795 60 bmse000477 1 H75 H 3.4025 -3.7831 61 bmse000477 1 H42 H 8.9793 1.8062 62 bmse000477 1 H41 H 8.1038 1.8536 63 bmse000477 1 H40 H 8.0564 0.9781 64 bmse000477 1 H53 H 9.8611 1.8919 65 bmse000477 1 H54 H 10.4543 2.4242 66 bmse000477 1 H74 H 12.0601 2.1386 67 bmse000477 1 H80 H 2.0000 -3.3477 68 bmse000477 1 H72 H 12.1781 2.4998 69 bmse000477 1 H49 H 11.5949 0.9388 70 bmse000477 1 H50 H 12.3525 0.6912 71 bmse000477 1 H34 H 12.8704 2.5608 72 bmse000477 1 H35 H 13.3492 3.2954 73 bmse000477 1 H36 H 12.6147 3.7742 74 bmse000477 1 H38 H 11.5577 4.1197 75 bmse000477 1 H39 H 10.6821 4.1671 76 bmse000477 1 H37 H 10.6347 3.2915 77 bmse000477 1 H32 H 12.9719 2.0794 78 bmse000477 1 H31 H 13.7064 1.6006 79 bmse000477 1 H33 H 13.2276 0.8660 80 bmse000477 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O30 O1 BMRB bmse000477 1 C29 C2 BMRB bmse000477 1 C26 C3 BMRB bmse000477 1 C24 C4 BMRB bmse000477 1 C27 C5 BMRB bmse000477 1 C25 C6 BMRB bmse000477 1 C17 C7 BMRB bmse000477 1 C28 C8 BMRB bmse000477 1 C13 C9 BMRB bmse000477 1 C15 C10 BMRB bmse000477 1 C12 C11 BMRB bmse000477 1 C11 C12 BMRB bmse000477 1 C20 C13 BMRB bmse000477 1 C6 C14 BMRB bmse000477 1 C22 C15 BMRB bmse000477 1 C16 C16 BMRB bmse000477 1 C10 C17 BMRB bmse000477 1 C5 C18 BMRB bmse000477 1 C18 C19 BMRB bmse000477 1 C8 C20 BMRB bmse000477 1 C14 C21 BMRB bmse000477 1 C23 C22 BMRB bmse000477 1 C4 C23 BMRB bmse000477 1 C9 C24 BMRB bmse000477 1 C21 C25 BMRB bmse000477 1 C19 C26 BMRB bmse000477 1 C7 C27 BMRB bmse000477 1 C2 C28 BMRB bmse000477 1 C3 C29 BMRB bmse000477 1 C1 C30 BMRB bmse000477 1 H78 H31 BMRB bmse000477 1 H76 H32 BMRB bmse000477 1 H79 H33 BMRB bmse000477 1 H77 H34 BMRB bmse000477 1 H68 H35 BMRB bmse000477 1 H69 H36 BMRB bmse000477 1 H60 H37 BMRB bmse000477 1 H61 H38 BMRB bmse000477 1 H64 H39 BMRB bmse000477 1 H65 H40 BMRB bmse000477 1 H58 H41 BMRB bmse000477 1 H59 H42 BMRB bmse000477 1 H56 H43 BMRB bmse000477 1 H57 H44 BMRB bmse000477 1 H73 H45 BMRB bmse000477 1 H46 H46 BMRB bmse000477 1 H47 H47 BMRB bmse000477 1 H48 H48 BMRB bmse000477 1 H66 H49 BMRB bmse000477 1 H67 H50 BMRB bmse000477 1 H55 H51 BMRB bmse000477 1 H45 H52 BMRB bmse000477 1 H43 H53 BMRB bmse000477 1 H44 H54 BMRB bmse000477 1 H70 H55 BMRB bmse000477 1 H71 H56 BMRB bmse000477 1 H51 H57 BMRB bmse000477 1 H52 H58 BMRB bmse000477 1 H62 H59 BMRB bmse000477 1 H63 H60 BMRB bmse000477 1 H75 H61 BMRB bmse000477 1 H42 H62 BMRB bmse000477 1 H41 H63 BMRB bmse000477 1 H40 H64 BMRB bmse000477 1 H53 H65 BMRB bmse000477 1 H54 H66 BMRB bmse000477 1 H74 H67 BMRB bmse000477 1 H80 H68 BMRB bmse000477 1 H72 H69 BMRB bmse000477 1 H49 H70 BMRB bmse000477 1 H50 H71 BMRB bmse000477 1 H34 H72 BMRB bmse000477 1 H35 H73 BMRB bmse000477 1 H36 H74 BMRB bmse000477 1 H38 H75 BMRB bmse000477 1 H39 H76 BMRB bmse000477 1 H37 H77 BMRB bmse000477 1 H32 H78 BMRB bmse000477 1 H31 H79 BMRB bmse000477 1 H33 H80 BMRB bmse000477 1 O30 O30 ALATIS bmse000477 1 C29 C29 ALATIS bmse000477 1 C26 C26 ALATIS bmse000477 1 C24 C24 ALATIS bmse000477 1 C27 C27 ALATIS bmse000477 1 C25 C25 ALATIS bmse000477 1 C17 C17 ALATIS bmse000477 1 C28 C28 ALATIS bmse000477 1 C13 C13 ALATIS bmse000477 1 C15 C15 ALATIS bmse000477 1 C12 C12 ALATIS bmse000477 1 C11 C11 ALATIS bmse000477 1 C20 C20 ALATIS bmse000477 1 C6 C6 ALATIS bmse000477 1 C22 C22 ALATIS bmse000477 1 C16 C16 ALATIS bmse000477 1 C10 C10 ALATIS bmse000477 1 C5 C5 ALATIS bmse000477 1 C18 C18 ALATIS bmse000477 1 C8 C8 ALATIS bmse000477 1 C14 C14 ALATIS bmse000477 1 C23 C23 ALATIS bmse000477 1 C4 C4 ALATIS bmse000477 1 C9 C9 ALATIS bmse000477 1 C21 C21 ALATIS bmse000477 1 C19 C19 ALATIS bmse000477 1 C7 C7 ALATIS bmse000477 1 C2 C2 ALATIS bmse000477 1 C3 C3 ALATIS bmse000477 1 C1 C1 ALATIS bmse000477 1 H78 H78 ALATIS bmse000477 1 H76 H76 ALATIS bmse000477 1 H79 H79 ALATIS bmse000477 1 H77 H77 ALATIS bmse000477 1 H68 H68 ALATIS bmse000477 1 H69 H69 ALATIS bmse000477 1 H60 H60 ALATIS bmse000477 1 H61 H61 ALATIS bmse000477 1 H64 H64 ALATIS bmse000477 1 H65 H65 ALATIS bmse000477 1 H58 H58 ALATIS bmse000477 1 H59 H59 ALATIS bmse000477 1 H56 H56 ALATIS bmse000477 1 H57 H57 ALATIS bmse000477 1 H73 H73 ALATIS bmse000477 1 H46 H46 ALATIS bmse000477 1 H47 H47 ALATIS bmse000477 1 H48 H48 ALATIS bmse000477 1 H66 H66 ALATIS bmse000477 1 H67 H67 ALATIS bmse000477 1 H55 H55 ALATIS bmse000477 1 H45 H45 ALATIS bmse000477 1 H43 H43 ALATIS bmse000477 1 H44 H44 ALATIS bmse000477 1 H70 H70 ALATIS bmse000477 1 H71 H71 ALATIS bmse000477 1 H51 H51 ALATIS bmse000477 1 H52 H52 ALATIS bmse000477 1 H62 H62 ALATIS bmse000477 1 H63 H63 ALATIS bmse000477 1 H75 H75 ALATIS bmse000477 1 H42 H42 ALATIS bmse000477 1 H41 H41 ALATIS bmse000477 1 H40 H40 ALATIS bmse000477 1 H53 H53 ALATIS bmse000477 1 H54 H54 ALATIS bmse000477 1 H74 H74 ALATIS bmse000477 1 H80 H80 ALATIS bmse000477 1 H72 H72 ALATIS bmse000477 1 H49 H49 ALATIS bmse000477 1 H50 H50 ALATIS bmse000477 1 H34 H34 ALATIS bmse000477 1 H35 H35 ALATIS bmse000477 1 H36 H36 ALATIS bmse000477 1 H38 H38 ALATIS bmse000477 1 H39 H39 ALATIS bmse000477 1 H37 H37 ALATIS bmse000477 1 H32 H32 ALATIS bmse000477 1 H31 H31 ALATIS bmse000477 1 H33 H33 ALATIS bmse000477 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 C23 O30 bmse000477 1 2 covalent SING O30 H80 bmse000477 1 3 covalent SING C29 C26 bmse000477 1 4 covalent SING C29 C25 bmse000477 1 5 covalent SING C29 C17 bmse000477 1 6 covalent SING C29 C6 bmse000477 1 7 covalent SING C26 C24 bmse000477 1 8 covalent SING C26 C13 bmse000477 1 9 covalent SING C26 H78 bmse000477 1 10 covalent SING C24 C27 bmse000477 1 11 covalent SING C24 C11 bmse000477 1 12 covalent SING C24 H76 bmse000477 1 13 covalent SING C27 C28 bmse000477 1 14 covalent SING C27 C15 bmse000477 1 15 covalent SING C27 H79 bmse000477 1 16 covalent SING C25 C12 bmse000477 1 17 covalent SING C25 C20 bmse000477 1 18 covalent SING C25 H77 bmse000477 1 19 covalent SING C17 C15 bmse000477 1 20 covalent SING C17 H68 bmse000477 1 21 covalent SING C17 H69 bmse000477 1 22 covalent SING C28 C22 bmse000477 1 23 covalent SING C28 C16 bmse000477 1 24 covalent SING C28 C5 bmse000477 1 25 covalent SING C13 C12 bmse000477 1 26 covalent SING C13 H60 bmse000477 1 27 covalent SING C13 H61 bmse000477 1 28 covalent SING C15 H64 bmse000477 1 29 covalent SING C15 H65 bmse000477 1 30 covalent SING C12 H58 bmse000477 1 31 covalent SING C12 H59 bmse000477 1 32 covalent SING C11 C10 bmse000477 1 33 covalent SING C11 H56 bmse000477 1 34 covalent SING C11 H57 bmse000477 1 35 covalent SING C20 C8 bmse000477 1 36 covalent SING C20 C4 bmse000477 1 37 covalent SING C20 H73 bmse000477 1 38 covalent SING C6 H46 bmse000477 1 39 covalent SING C6 H47 bmse000477 1 40 covalent SING C6 H48 bmse000477 1 41 covalent DOUB C22 C10 bmse000477 1 42 covalent SING C22 C18 bmse000477 1 43 covalent SING C16 C14 bmse000477 1 44 covalent SING C16 H66 bmse000477 1 45 covalent SING C16 H67 bmse000477 1 46 covalent SING C10 H55 bmse000477 1 47 covalent SING C5 H45 bmse000477 1 48 covalent SING C5 H43 bmse000477 1 49 covalent SING C5 H44 bmse000477 1 50 covalent SING C18 C23 bmse000477 1 51 covalent SING C18 H70 bmse000477 1 52 covalent SING C18 H71 bmse000477 1 53 covalent SING C8 C9 bmse000477 1 54 covalent SING C8 H51 bmse000477 1 55 covalent SING C8 H52 bmse000477 1 56 covalent SING C14 C23 bmse000477 1 57 covalent SING C14 H62 bmse000477 1 58 covalent SING C14 H63 bmse000477 1 59 covalent SING C23 H75 bmse000477 1 60 covalent SING C4 H42 bmse000477 1 61 covalent SING C4 H41 bmse000477 1 62 covalent SING C4 H40 bmse000477 1 63 covalent SING C21 C9 bmse000477 1 64 covalent SING C9 H53 bmse000477 1 65 covalent SING C9 H54 bmse000477 1 66 covalent SING C21 C19 bmse000477 1 67 covalent SING C21 C7 bmse000477 1 68 covalent SING C21 H74 bmse000477 1 69 covalent SING C19 C2 bmse000477 1 70 covalent SING C19 C3 bmse000477 1 71 covalent SING C19 H72 bmse000477 1 72 covalent SING C7 C1 bmse000477 1 73 covalent SING C7 H49 bmse000477 1 74 covalent SING C7 H50 bmse000477 1 75 covalent SING C2 H34 bmse000477 1 76 covalent SING C2 H35 bmse000477 1 77 covalent SING C2 H36 bmse000477 1 78 covalent SING C3 H38 bmse000477 1 79 covalent SING C3 H39 bmse000477 1 80 covalent SING C3 H37 bmse000477 1 81 covalent SING C1 H32 bmse000477 1 82 covalent SING C1 H31 bmse000477 1 83 covalent SING C1 H33 bmse000477 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 85165263 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 222284 cid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 12216790 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 101391 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 11486686 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 48422961 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 48243600 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 24899468 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 14714926 sid beta-sitosterol 'matching entry' bmse000477 1 no PubChem 4886 sid beta-sitosterol 'matching entry' bmse000477 1 no 'CAS Registry' 83-46-5 'registry number' beta-sitosterol 'matching entry' bmse000477 1 no Sigma-Aldrich S1270_SIGMA ? beta-sitosterol 'matching entry' bmse000477 1 no 'EPA DSSTox' 30835 ? beta-sitosterol 'matching entry' bmse000477 1 no LipidMAPS LMST01040129 ? beta-sitosterol 'matching entry' bmse000477 1 no ZINC ZINC04095717 ? beta-sitosterol 'matching entry' bmse000477 1 no KEGG C01753 'compound ID' beta-sitosterol 'matching entry' bmse000477 1 no DTP/NCI 49083 ? beta-sitosterol 'matching entry' bmse000477 1 yes MMCD cq_01129 ? beta-sitosterol 'matching entry' bmse000477 1 yes MDL MFCD00003631 ? beta-sitosterol 'matching entry' bmse000477 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 bmse000477 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000477 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 beta-sitosterol 'natural abundance' 1 $beta-sitosterol Solute Saturated 1 Sigma beta-sitosterol n/a bmse000477 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000477 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000477 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 bmse000477 _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 bmse000477 1 temperature 298 K bmse000477 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000477 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000477 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000477 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000477 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000477 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000477 2 Processing bmse000477 2 'Data analysis' bmse000477 2 'Peak picking' bmse000477 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000477 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000477 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000477 3 'Peak picking' bmse000477 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000477 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000477 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000477 4 'Peak picking' bmse000477 4 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 bmse000477 _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 bmse000477 _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 bmse000477 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000477 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000477 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000477 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000477 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 bmse000477 _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 bmse000477 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000477 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 bmse000477 _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 bmse000477 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000477 1 3 '1D 13C' 1 $sample_1 bmse000477 1 4 '1D DEPT90' 1 $sample_1 bmse000477 1 5 '1D DEPT135' 1 $sample_1 bmse000477 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000477 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000477 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000477 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000477 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 C29 C 13 39.159 4 C2 bmse000477 1 2 1 1 1 C26 C 13 56.763 4 C3 bmse000477 1 3 1 1 1 C24 C 13 56.047 4 C4 bmse000477 1 4 1 1 1 C27 C 13 50.121 4 C5 bmse000477 1 5 1 1 1 C25 C 13 45.818 4 C6 bmse000477 1 6 1 1 1 C17 C 13 39.770 4 C7 bmse000477 1 7 1 1 1 C28 C 13 39.159 4 C8 bmse000477 1 8 1 1 1 C13 C 13 37.252 4 C9 bmse000477 1 9 1 1 1 C15 C 13 33.933 4 C10 bmse000477 1 10 1 1 1 C12 C 13 29.127 4 C11 bmse000477 1 11 1 1 1 C11 C 13 28.255 4 C12 bmse000477 1 12 1 1 1 C20 C 13 36.150 4 C13 bmse000477 1 13 1 1 1 C6 C 13 31.901 4 C14 bmse000477 1 14 1 1 1 C22 C 13 143.412 1 C15 bmse000477 1 15 1 1 1 C16 C 13 26.051 4 C16 bmse000477 1 16 1 1 1 C10 C 13 124.379 1 C17 bmse000477 1 17 1 1 1 C5 C 13 11.859 4 C18 bmse000477 1 18 1 1 1 C18 C 13 44.944 1 C19 bmse000477 1 19 1 1 1 C8 C 13 24.305 4 C20 bmse000477 1 20 1 1 1 C14 C 13 23.051 4 C21 bmse000477 1 21 1 1 1 C23 C 13 74.453 1 C22 bmse000477 1 22 1 1 1 C4 C 13 19.828 4 C23 bmse000477 1 23 1 1 1 C9 C 13 21.079 4 C24 bmse000477 1 24 1 1 1 C21 C 13 31.901 4 C25 bmse000477 1 25 1 1 1 C19 C 13 31.639 4 C26 bmse000477 1 26 1 1 1 C7 C 13 39.770 4 C27 bmse000477 1 27 1 1 1 C2 C 13 19.033 4 C28 bmse000477 1 28 1 1 1 C3 C 13 18.781 4 C29 bmse000477 1 29 1 1 1 C1 C 13 14.648 1 C30 bmse000477 1 30 1 1 1 H78 H 1 1.998 4 H31 bmse000477 1 31 1 1 1 H76 H 1 1.841 4 H32 bmse000477 1 32 1 1 1 H79 H 1 1.544 4 H33 bmse000477 1 33 1 1 1 H77 H 1 1.157 4 H34 bmse000477 1 34 1 1 1 H68 H 1 1.998 4 H35 bmse000477 1 35 1 1 1 H69 H 1 1.841 4 H36 bmse000477 1 36 1 1 1 H60 H 1 1.544 4 H37 bmse000477 1 37 1 1 1 H61 H 1 1.157 4 H38 bmse000477 1 38 1 1 1 H64 H 1 1.998 4 H39 bmse000477 1 39 1 1 1 H65 H 1 1.841 4 H40 bmse000477 1 40 1 1 1 H58 H 1 1.544 4 H41 bmse000477 1 41 1 1 1 H59 H 1 1.157 4 H42 bmse000477 1 42 1 1 1 H56 H 1 1.998 4 H43 bmse000477 1 43 1 1 1 H57 H 1 1.841 4 H44 bmse000477 1 44 1 1 1 H73 H 1 1.008 4 H45 bmse000477 1 45 1 1 1 H46 H 1 1.008 4 H46 bmse000477 1 46 1 1 1 H47 H 1 0.921 4 H47 bmse000477 1 47 1 1 1 H48 H 1 0.828 4 H48 bmse000477 1 48 1 1 1 H66 H 1 1.544 4 H49 bmse000477 1 49 1 1 1 H67 H 1 1.157 4 H50 bmse000477 1 50 1 1 1 H55 H 1 5.351 1 H51 bmse000477 1 51 1 1 1 H45 H 1 0.679 4 H52 bmse000477 1 52 1 1 1 H43 H 1 1.008 4 H53 bmse000477 1 53 1 1 1 H44 H 1 0.921 4 H54 bmse000477 1 54 1 1 1 H70 H 1 2.257 1 H55 bmse000477 1 55 1 1 1 H71 H 1 2.257 1 H56 bmse000477 1 56 1 1 1 H51 H 1 1.998 4 H57 bmse000477 1 57 1 1 1 H52 H 1 1.841 4 H58 bmse000477 1 58 1 1 1 H62 H 1 1.544 4 H59 bmse000477 1 59 1 1 1 H63 H 1 1.157 4 H60 bmse000477 1 60 1 1 1 H75 H 1 3.523 1 H61 bmse000477 1 61 1 1 1 H42 H 1 0.828 4 H62 bmse000477 1 62 1 1 1 H41 H 1 0.679 4 H63 bmse000477 1 63 1 1 1 H40 H 1 1.008 4 H64 bmse000477 1 64 1 1 1 H53 H 1 1.998 4 H65 bmse000477 1 65 1 1 1 H54 H 1 1.841 4 H66 bmse000477 1 66 1 1 1 H74 H 1 0.921 4 H67 bmse000477 1 67 1 1 1 H72 H 1 0.828 4 H69 bmse000477 1 68 1 1 1 H49 H 1 1.544 4 H70 bmse000477 1 69 1 1 1 H50 H 1 1.157 4 H71 bmse000477 1 70 1 1 1 H34 H 1 0.921 4 H72 bmse000477 1 71 1 1 1 H35 H 1 0.828 4 H73 bmse000477 1 72 1 1 1 H36 H 1 0.679 4 H74 bmse000477 1 73 1 1 1 H38 H 1 1.008 4 H75 bmse000477 1 74 1 1 1 H39 H 1 0.921 4 H76 bmse000477 1 75 1 1 1 H37 H 1 0.828 4 H77 bmse000477 1 76 1 1 1 H32 H 1 0.679 4 H78 bmse000477 1 77 1 1 1 H31 H 1 1.008 4 H79 bmse000477 1 78 1 1 1 H33 H 1 0.921 4 H80 bmse000477 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 bmse000477 1 1 3 bmse000477 1 1 4 bmse000477 1 1 5 bmse000477 1 1 12 bmse000477 1 1 24 bmse000477 1 1 25 bmse000477 1 2 6 bmse000477 1 2 8 bmse000477 1 2 9 bmse000477 1 2 10 bmse000477 1 2 11 bmse000477 1 2 15 bmse000477 1 2 19 bmse000477 1 2 20 bmse000477 1 2 23 bmse000477 1 2 26 bmse000477 1 3 13 bmse000477 1 3 17 bmse000477 1 4 22 bmse000477 1 4 27 bmse000477 1 4 28 bmse000477 1 5 30 bmse000477 1 5 31 bmse000477 1 5 32 bmse000477 1 5 33 bmse000477 1 5 44 bmse000477 1 5 66 bmse000477 1 5 67 bmse000477 1 6 34 bmse000477 1 6 35 bmse000477 1 6 36 bmse000477 1 6 37 bmse000477 1 6 38 bmse000477 1 6 39 bmse000477 1 6 40 bmse000477 1 6 41 bmse000477 1 6 42 bmse000477 1 6 43 bmse000477 1 6 48 bmse000477 1 6 49 bmse000477 1 6 56 bmse000477 1 6 57 bmse000477 1 6 58 bmse000477 1 6 59 bmse000477 1 6 64 bmse000477 1 6 65 bmse000477 1 6 68 bmse000477 1 6 69 bmse000477 1 7 45 bmse000477 1 7 46 bmse000477 1 7 47 bmse000477 1 7 51 bmse000477 1 7 52 bmse000477 1 7 53 bmse000477 1 7 61 bmse000477 1 7 62 bmse000477 1 7 63 bmse000477 1 7 70 bmse000477 1 7 71 bmse000477 1 7 72 bmse000477 1 7 73 bmse000477 1 7 74 bmse000477 1 7 75 bmse000477 1 7 76 bmse000477 1 7 77 bmse000477 1 7 78 bmse000477 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 bmse000477 _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' 7002.80112044818 bmse000477 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 2 $software_2 bmse000477 1 4 $software_4 bmse000477 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000477 1 2 bmse000477 1 3 bmse000477 1 4 bmse000477 1 5 bmse000477 1 6 bmse000477 1 7 bmse000477 1 8 bmse000477 1 9 bmse000477 1 10 bmse000477 1 11 bmse000477 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000477 1 2 1 integration bmse000477 1 3 2 integration bmse000477 1 4 2 integration bmse000477 1 5 3 integration bmse000477 1 6 10 integration bmse000477 1 7 15 integration bmse000477 1 8 5 integration bmse000477 1 9 6 integration bmse000477 1 10 11 integration bmse000477 1 11 3 integration bmse000477 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 5.351 m bmse000477 1 2 1 3.523 m bmse000477 1 3 1 2.257 m bmse000477 1 4 1 1.998 m bmse000477 1 5 1 1.841 m bmse000477 1 6 1 1.544 m bmse000477 1 7 1 1.157 m bmse000477 1 8 1 1.008 s bmse000477 1 9 1 0.921 d bmse000477 1 10 1 0.828 m bmse000477 1 11 1 0.679 s bmse000477 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.351 1 1 1 H55 bmse000477 1 2 1 3.523 1 1 1 H75 bmse000477 1 3 1 2.257 1 1 1 H70 bmse000477 1 3 1 2.257 1 1 1 H71 bmse000477 1 4 1 1.998 1 1 1 H78 bmse000477 1 4 1 1.998 1 1 1 H76 bmse000477 1 4 1 1.998 1 1 1 H79 bmse000477 1 4 1 1.998 1 1 1 H77 bmse000477 1 4 1 1.998 1 1 1 H68 bmse000477 1 4 1 1.998 1 1 1 H69 bmse000477 1 4 1 1.998 1 1 1 H60 bmse000477 1 4 1 1.998 1 1 1 H61 bmse000477 1 4 1 1.998 1 1 1 H64 bmse000477 1 4 1 1.998 1 1 1 H65 bmse000477 1 4 1 1.998 1 1 1 H58 bmse000477 1 4 1 1.998 1 1 1 H59 bmse000477 1 4 1 1.998 1 1 1 H56 bmse000477 1 4 1 1.998 1 1 1 H57 bmse000477 1 4 1 1.998 1 1 1 H73 bmse000477 1 4 1 1.998 1 1 1 H66 bmse000477 1 4 1 1.998 1 1 1 H67 bmse000477 1 4 1 1.998 1 1 1 H51 bmse000477 1 4 1 1.998 1 1 1 H52 bmse000477 1 4 1 1.998 1 1 1 H62 bmse000477 1 4 1 1.998 1 1 1 H63 bmse000477 1 4 1 1.998 1 1 1 H53 bmse000477 1 4 1 1.998 1 1 1 H54 bmse000477 1 4 1 1.998 1 1 1 H74 bmse000477 1 4 1 1.998 1 1 1 H72 bmse000477 1 4 1 1.998 1 1 1 H49 bmse000477 1 4 1 1.998 1 1 1 H50 bmse000477 1 5 1 1.841 1 1 1 H78 bmse000477 1 5 1 1.841 1 1 1 H76 bmse000477 1 5 1 1.841 1 1 1 H79 bmse000477 1 5 1 1.841 1 1 1 H77 bmse000477 1 5 1 1.841 1 1 1 H68 bmse000477 1 5 1 1.841 1 1 1 H69 bmse000477 1 5 1 1.841 1 1 1 H60 bmse000477 1 5 1 1.841 1 1 1 H61 bmse000477 1 5 1 1.841 1 1 1 H64 bmse000477 1 5 1 1.841 1 1 1 H65 bmse000477 1 5 1 1.841 1 1 1 H58 bmse000477 1 5 1 1.841 1 1 1 H59 bmse000477 1 5 1 1.841 1 1 1 H56 bmse000477 1 5 1 1.841 1 1 1 H57 bmse000477 1 5 1 1.841 1 1 1 H73 bmse000477 1 5 1 1.841 1 1 1 H66 bmse000477 1 5 1 1.841 1 1 1 H67 bmse000477 1 5 1 1.841 1 1 1 H51 bmse000477 1 5 1 1.841 1 1 1 H52 bmse000477 1 5 1 1.841 1 1 1 H62 bmse000477 1 5 1 1.841 1 1 1 H63 bmse000477 1 5 1 1.841 1 1 1 H53 bmse000477 1 5 1 1.841 1 1 1 H54 bmse000477 1 5 1 1.841 1 1 1 H74 bmse000477 1 5 1 1.841 1 1 1 H72 bmse000477 1 5 1 1.841 1 1 1 H49 bmse000477 1 5 1 1.841 1 1 1 H50 bmse000477 1 6 1 1.544 1 1 1 H78 bmse000477 1 6 1 1.544 1 1 1 H76 bmse000477 1 6 1 1.544 1 1 1 H79 bmse000477 1 6 1 1.544 1 1 1 H77 bmse000477 1 6 1 1.544 1 1 1 H68 bmse000477 1 6 1 1.544 1 1 1 H69 bmse000477 1 6 1 1.544 1 1 1 H60 bmse000477 1 6 1 1.544 1 1 1 H61 bmse000477 1 6 1 1.544 1 1 1 H64 bmse000477 1 6 1 1.544 1 1 1 H65 bmse000477 1 6 1 1.544 1 1 1 H58 bmse000477 1 6 1 1.544 1 1 1 H59 bmse000477 1 6 1 1.544 1 1 1 H56 bmse000477 1 6 1 1.544 1 1 1 H57 bmse000477 1 6 1 1.544 1 1 1 H73 bmse000477 1 6 1 1.544 1 1 1 H66 bmse000477 1 6 1 1.544 1 1 1 H67 bmse000477 1 6 1 1.544 1 1 1 H51 bmse000477 1 6 1 1.544 1 1 1 H52 bmse000477 1 6 1 1.544 1 1 1 H62 bmse000477 1 6 1 1.544 1 1 1 H63 bmse000477 1 6 1 1.544 1 1 1 H53 bmse000477 1 6 1 1.544 1 1 1 H54 bmse000477 1 6 1 1.544 1 1 1 H74 bmse000477 1 6 1 1.544 1 1 1 H72 bmse000477 1 6 1 1.544 1 1 1 H49 bmse000477 1 6 1 1.544 1 1 1 H50 bmse000477 1 7 1 1.157 1 1 1 H78 bmse000477 1 7 1 1.157 1 1 1 H76 bmse000477 1 7 1 1.157 1 1 1 H79 bmse000477 1 7 1 1.157 1 1 1 H77 bmse000477 1 7 1 1.157 1 1 1 H68 bmse000477 1 7 1 1.157 1 1 1 H69 bmse000477 1 7 1 1.157 1 1 1 H60 bmse000477 1 7 1 1.157 1 1 1 H61 bmse000477 1 7 1 1.157 1 1 1 H64 bmse000477 1 7 1 1.157 1 1 1 H65 bmse000477 1 7 1 1.157 1 1 1 H58 bmse000477 1 7 1 1.157 1 1 1 H59 bmse000477 1 7 1 1.157 1 1 1 H56 bmse000477 1 7 1 1.157 1 1 1 H57 bmse000477 1 7 1 1.157 1 1 1 H73 bmse000477 1 7 1 1.157 1 1 1 H66 bmse000477 1 7 1 1.157 1 1 1 H67 bmse000477 1 7 1 1.157 1 1 1 H51 bmse000477 1 7 1 1.157 1 1 1 H52 bmse000477 1 7 1 1.157 1 1 1 H62 bmse000477 1 7 1 1.157 1 1 1 H63 bmse000477 1 7 1 1.157 1 1 1 H53 bmse000477 1 7 1 1.157 1 1 1 H54 bmse000477 1 7 1 1.157 1 1 1 H74 bmse000477 1 7 1 1.157 1 1 1 H72 bmse000477 1 7 1 1.157 1 1 1 H49 bmse000477 1 7 1 1.157 1 1 1 H50 bmse000477 1 8 1 1.008 1 1 1 H78 bmse000477 1 8 1 1.008 1 1 1 H76 bmse000477 1 8 1 1.008 1 1 1 H79 bmse000477 1 8 1 1.008 1 1 1 H77 bmse000477 1 8 1 1.008 1 1 1 H73 bmse000477 1 8 1 1.008 1 1 1 H46 bmse000477 1 8 1 1.008 1 1 1 H47 bmse000477 1 8 1 1.008 1 1 1 H48 bmse000477 1 8 1 1.008 1 1 1 H45 bmse000477 1 8 1 1.008 1 1 1 H43 bmse000477 1 8 1 1.008 1 1 1 H44 bmse000477 1 8 1 1.008 1 1 1 H42 bmse000477 1 8 1 1.008 1 1 1 H41 bmse000477 1 8 1 1.008 1 1 1 H40 bmse000477 1 8 1 1.008 1 1 1 H74 bmse000477 1 8 1 1.008 1 1 1 H72 bmse000477 1 8 1 1.008 1 1 1 H34 bmse000477 1 8 1 1.008 1 1 1 H35 bmse000477 1 8 1 1.008 1 1 1 H36 bmse000477 1 8 1 1.008 1 1 1 H38 bmse000477 1 8 1 1.008 1 1 1 H39 bmse000477 1 8 1 1.008 1 1 1 H37 bmse000477 1 8 1 1.008 1 1 1 H32 bmse000477 1 8 1 1.008 1 1 1 H31 bmse000477 1 8 1 1.008 1 1 1 H33 bmse000477 1 9 1 0.921 1 1 1 H78 bmse000477 1 9 1 0.921 1 1 1 H76 bmse000477 1 9 1 0.921 1 1 1 H79 bmse000477 1 9 1 0.921 1 1 1 H77 bmse000477 1 9 1 0.921 1 1 1 H73 bmse000477 1 9 1 0.921 1 1 1 H46 bmse000477 1 9 1 0.921 1 1 1 H47 bmse000477 1 9 1 0.921 1 1 1 H48 bmse000477 1 9 1 0.921 1 1 1 H45 bmse000477 1 9 1 0.921 1 1 1 H43 bmse000477 1 9 1 0.921 1 1 1 H44 bmse000477 1 9 1 0.921 1 1 1 H42 bmse000477 1 9 1 0.921 1 1 1 H41 bmse000477 1 9 1 0.921 1 1 1 H40 bmse000477 1 9 1 0.921 1 1 1 H74 bmse000477 1 9 1 0.921 1 1 1 H72 bmse000477 1 9 1 0.921 1 1 1 H34 bmse000477 1 9 1 0.921 1 1 1 H35 bmse000477 1 9 1 0.921 1 1 1 H36 bmse000477 1 9 1 0.921 1 1 1 H38 bmse000477 1 9 1 0.921 1 1 1 H39 bmse000477 1 9 1 0.921 1 1 1 H37 bmse000477 1 9 1 0.921 1 1 1 H32 bmse000477 1 9 1 0.921 1 1 1 H31 bmse000477 1 9 1 0.921 1 1 1 H33 bmse000477 1 10 1 0.828 1 1 1 H78 bmse000477 1 10 1 0.828 1 1 1 H76 bmse000477 1 10 1 0.828 1 1 1 H79 bmse000477 1 10 1 0.828 1 1 1 H77 bmse000477 1 10 1 0.828 1 1 1 H73 bmse000477 1 10 1 0.828 1 1 1 H46 bmse000477 1 10 1 0.828 1 1 1 H47 bmse000477 1 10 1 0.828 1 1 1 H48 bmse000477 1 10 1 0.828 1 1 1 H45 bmse000477 1 10 1 0.828 1 1 1 H43 bmse000477 1 10 1 0.828 1 1 1 H44 bmse000477 1 10 1 0.828 1 1 1 H42 bmse000477 1 10 1 0.828 1 1 1 H41 bmse000477 1 10 1 0.828 1 1 1 H40 bmse000477 1 10 1 0.828 1 1 1 H74 bmse000477 1 10 1 0.828 1 1 1 H72 bmse000477 1 10 1 0.828 1 1 1 H34 bmse000477 1 10 1 0.828 1 1 1 H35 bmse000477 1 10 1 0.828 1 1 1 H36 bmse000477 1 10 1 0.828 1 1 1 H38 bmse000477 1 10 1 0.828 1 1 1 H39 bmse000477 1 10 1 0.828 1 1 1 H37 bmse000477 1 10 1 0.828 1 1 1 H32 bmse000477 1 10 1 0.828 1 1 1 H31 bmse000477 1 10 1 0.828 1 1 1 H33 bmse000477 1 11 1 0.679 1 1 1 H46 bmse000477 1 11 1 0.679 1 1 1 H47 bmse000477 1 11 1 0.679 1 1 1 H48 bmse000477 1 11 1 0.679 1 1 1 H45 bmse000477 1 11 1 0.679 1 1 1 H43 bmse000477 1 11 1 0.679 1 1 1 H44 bmse000477 1 11 1 0.679 1 1 1 H42 bmse000477 1 11 1 0.679 1 1 1 H41 bmse000477 1 11 1 0.679 1 1 1 H40 bmse000477 1 11 1 0.679 1 1 1 H34 bmse000477 1 11 1 0.679 1 1 1 H35 bmse000477 1 11 1 0.679 1 1 1 H36 bmse000477 1 11 1 0.679 1 1 1 H38 bmse000477 1 11 1 0.679 1 1 1 H39 bmse000477 1 11 1 0.679 1 1 1 H37 bmse000477 1 11 1 0.679 1 1 1 H32 bmse000477 1 11 1 0.679 1 1 1 H31 bmse000477 1 11 1 0.679 1 1 1 H33 bmse000477 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000477 1 2 bmse000477 1 3 bmse000477 1 4 bmse000477 1 5 bmse000477 1 6 bmse000477 1 7 bmse000477 1 8 bmse000477 1 9 bmse000477 1 10 bmse000477 1 11 bmse000477 1 12 bmse000477 1 13 bmse000477 1 14 bmse000477 1 15 bmse000477 1 16 bmse000477 1 17 bmse000477 1 18 bmse000477 1 19 bmse000477 1 20 bmse000477 1 21 bmse000477 1 22 bmse000477 1 23 bmse000477 1 24 bmse000477 1 25 bmse000477 1 26 bmse000477 1 27 bmse000477 1 28 bmse000477 1 29 bmse000477 1 30 bmse000477 1 31 bmse000477 1 32 bmse000477 1 33 bmse000477 1 34 bmse000477 1 35 bmse000477 1 36 bmse000477 1 37 bmse000477 1 38 bmse000477 1 39 bmse000477 1 40 bmse000477 1 41 bmse000477 1 42 bmse000477 1 43 bmse000477 1 44 bmse000477 1 45 bmse000477 1 46 bmse000477 1 47 bmse000477 1 48 bmse000477 1 49 bmse000477 1 50 bmse000477 1 51 bmse000477 1 52 bmse000477 1 53 bmse000477 1 54 bmse000477 1 55 bmse000477 1 56 bmse000477 1 57 bmse000477 1 58 bmse000477 1 59 bmse000477 1 60 bmse000477 1 61 bmse000477 1 62 bmse000477 1 63 bmse000477 1 64 bmse000477 1 65 bmse000477 1 66 bmse000477 1 67 bmse000477 1 68 bmse000477 1 69 bmse000477 1 70 bmse000477 1 71 bmse000477 1 72 bmse000477 1 73 bmse000477 1 74 bmse000477 1 75 bmse000477 1 76 bmse000477 1 77 bmse000477 1 78 bmse000477 1 79 bmse000477 1 80 bmse000477 1 81 bmse000477 1 82 bmse000477 1 83 bmse000477 1 84 bmse000477 1 85 bmse000477 1 86 bmse000477 1 87 bmse000477 1 88 bmse000477 1 89 bmse000477 1 90 bmse000477 1 91 bmse000477 1 92 bmse000477 1 93 bmse000477 1 94 bmse000477 1 95 bmse000477 1 96 bmse000477 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 9.849 Height bmse000477 1 2 9.748 Height bmse000477 1 3 0.926 Height bmse000477 1 4 2.128 Height bmse000477 1 5 3.373 Height bmse000477 1 6 4.698 Height bmse000477 1 7 6.677 Height bmse000477 1 8 4.766 Height bmse000477 1 9 3.663 Height bmse000477 1 10 2.216 Height bmse000477 1 11 1.586 Height bmse000477 1 12 3.173 Height bmse000477 1 13 3.695 Height bmse000477 1 14 3.514 Height bmse000477 1 15 8.138 Height bmse000477 1 16 7.845 Height bmse000477 1 17 7.166 Height bmse000477 1 18 5.612 Height bmse000477 1 19 5.498 Height bmse000477 1 20 6.604 Height bmse000477 1 21 2.492 Height bmse000477 1 22 2.393 Height bmse000477 1 23 7.061 Height bmse000477 1 24 5.039 Height bmse000477 1 25 10.451 Height bmse000477 1 26 9.358 Height bmse000477 1 27 6.434 Height bmse000477 1 28 6.491 Height bmse000477 1 29 12.059 Height bmse000477 1 30 13.372 Height bmse000477 1 31 13.081 Height bmse000477 1 32 18.515 Height bmse000477 1 33 5.210 Height bmse000477 1 34 7.554 Height bmse000477 1 35 9.537 Height bmse000477 1 36 9.173 Height bmse000477 1 37 8.165 Height bmse000477 1 38 5.678 Height bmse000477 1 39 5.376 Height bmse000477 1 40 5.429 Height bmse000477 1 41 7.386 Height bmse000477 1 42 10.113 Height bmse000477 1 43 8.768 Height bmse000477 1 44 7.669 Height bmse000477 1 45 9.427 Height bmse000477 1 46 10.794 Height bmse000477 1 47 14.625 Height bmse000477 1 48 17.538 Height bmse000477 1 49 18.618 Height bmse000477 1 50 13.553 Height bmse000477 1 51 11.550 Height bmse000477 1 52 10.258 Height bmse000477 1 53 10.184 Height bmse000477 1 54 4.127 Height bmse000477 1 55 4.252 Height bmse000477 1 56 8.498 Height bmse000477 1 57 8.876 Height bmse000477 1 58 9.024 Height bmse000477 1 59 8.793 Height bmse000477 1 60 9.018 Height bmse000477 1 61 8.392 Height bmse000477 1 62 11.929 Height bmse000477 1 63 14.198 Height bmse000477 1 64 13.718 Height bmse000477 1 65 16.644 Height bmse000477 1 66 13.429 Height bmse000477 1 67 10.300 Height bmse000477 1 68 8.040 Height bmse000477 1 69 10.443 Height bmse000477 1 70 12.711 Height bmse000477 1 71 16.639 Height bmse000477 1 72 15.957 Height bmse000477 1 73 12.571 Height bmse000477 1 74 14.774 Height bmse000477 1 75 15.091 Height bmse000477 1 76 15.199 Height bmse000477 1 77 12.313 Height bmse000477 1 78 8.945 Height bmse000477 1 79 10.142 Height bmse000477 1 80 102.200 Height bmse000477 1 81 11.443 Height bmse000477 1 82 7.072 Height bmse000477 1 83 10.183 Height bmse000477 1 84 11.217 Height bmse000477 1 85 51.178 Height bmse000477 1 86 49.320 Height bmse000477 1 87 28.945 Height bmse000477 1 88 74.503 Height bmse000477 1 89 66.747 Height bmse000477 1 90 58.661 Height bmse000477 1 91 57.082 Height bmse000477 1 92 7.286 Height bmse000477 1 93 6.064 Height bmse000477 1 94 93.634 Height bmse000477 1 95 16.706 Height bmse000477 1 96 4.116 Height bmse000477 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 5.355 bmse000477 1 2 1 5.345 bmse000477 1 3 1 3.564 bmse000477 1 4 1 3.554 bmse000477 1 5 1 3.545 bmse000477 1 6 1 3.532 bmse000477 1 7 1 3.523 bmse000477 1 8 1 3.513 bmse000477 1 9 1 3.501 bmse000477 1 10 1 3.491 bmse000477 1 11 1 3.484 bmse000477 1 12 1 2.311 bmse000477 1 13 1 2.304 bmse000477 1 14 1 2.301 bmse000477 1 15 1 2.284 bmse000477 1 16 1 2.278 bmse000477 1 17 1 2.275 bmse000477 1 18 1 2.259 bmse000477 1 19 1 2.255 bmse000477 1 20 1 2.232 bmse000477 1 21 1 2.210 bmse000477 1 22 1 2.206 bmse000477 1 23 1 2.024 bmse000477 1 24 1 2.017 bmse000477 1 25 1 1.998 bmse000477 1 26 1 1.993 bmse000477 1 27 1 1.958 bmse000477 1 28 1 1.954 bmse000477 1 29 1 1.861 bmse000477 1 30 1 1.852 bmse000477 1 31 1 1.840 bmse000477 1 32 1 1.834 bmse000477 1 33 1 1.696 bmse000477 1 34 1 1.683 bmse000477 1 35 1 1.670 bmse000477 1 36 1 1.660 bmse000477 1 37 1 1.646 bmse000477 1 38 1 1.633 bmse000477 1 39 1 1.607 bmse000477 1 40 1 1.601 bmse000477 1 41 1 1.587 bmse000477 1 42 1 1.563 bmse000477 1 43 1 1.559 bmse000477 1 44 1 1.550 bmse000477 1 45 1 1.543 bmse000477 1 46 1 1.535 bmse000477 1 47 1 1.507 bmse000477 1 48 1 1.497 bmse000477 1 49 1 1.490 bmse000477 1 50 1 1.469 bmse000477 1 51 1 1.461 bmse000477 1 52 1 1.448 bmse000477 1 53 1 1.438 bmse000477 1 54 1 1.418 bmse000477 1 55 1 1.380 bmse000477 1 56 1 1.351 bmse000477 1 57 1 1.344 bmse000477 1 58 1 1.331 bmse000477 1 59 1 1.322 bmse000477 1 60 1 1.317 bmse000477 1 61 1 1.310 bmse000477 1 62 1 1.295 bmse000477 1 63 1 1.280 bmse000477 1 64 1 1.266 bmse000477 1 65 1 1.253 bmse000477 1 66 1 1.233 bmse000477 1 67 1 1.220 bmse000477 1 68 1 1.206 bmse000477 1 69 1 1.187 bmse000477 1 70 1 1.177 bmse000477 1 71 1 1.161 bmse000477 1 72 1 1.156 bmse000477 1 73 1 1.136 bmse000477 1 74 1 1.113 bmse000477 1 75 1 1.093 bmse000477 1 76 1 1.079 bmse000477 1 77 1 1.053 bmse000477 1 78 1 1.042 bmse000477 1 79 1 1.032 bmse000477 1 80 1 1.008 bmse000477 1 81 1 0.984 bmse000477 1 82 1 0.973 bmse000477 1 83 1 0.957 bmse000477 1 84 1 0.944 bmse000477 1 85 1 0.928 bmse000477 1 86 1 0.914 bmse000477 1 87 1 0.860 bmse000477 1 88 1 0.843 bmse000477 1 89 1 0.829 bmse000477 1 90 1 0.821 bmse000477 1 91 1 0.807 bmse000477 1 92 1 0.779 bmse000477 1 93 1 0.766 bmse000477 1 94 1 0.679 bmse000477 1 95 1 0.648 bmse000477 1 96 1 -0.001 bmse000477 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 bmse000477 _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' 30303.0303030303 bmse000477 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 2 $software_2 bmse000477 2 4 $software_4 bmse000477 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000477 2 2 bmse000477 2 3 bmse000477 2 4 bmse000477 2 5 bmse000477 2 6 bmse000477 2 7 bmse000477 2 8 bmse000477 2 9 bmse000477 2 10 bmse000477 2 11 bmse000477 2 12 bmse000477 2 13 bmse000477 2 14 bmse000477 2 15 bmse000477 2 16 bmse000477 2 17 bmse000477 2 18 bmse000477 2 19 bmse000477 2 20 bmse000477 2 21 bmse000477 2 22 bmse000477 2 23 bmse000477 2 24 bmse000477 2 25 bmse000477 2 26 bmse000477 2 27 bmse000477 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 1 140.752 bmse000477 2 2 1 121.719 bmse000477 2 3 1 71.793 bmse000477 2 4 1 56.763 bmse000477 2 5 1 56.047 bmse000477 2 6 1 50.121 bmse000477 2 7 1 45.818 bmse000477 2 8 1 42.284 bmse000477 2 9 1 39.770 bmse000477 2 10 1 37.252 bmse000477 2 11 1 36.499 bmse000477 2 12 1 36.150 bmse000477 2 13 1 33.933 bmse000477 2 14 1 31.901 bmse000477 2 15 1 31.639 bmse000477 2 16 1 29.127 bmse000477 2 17 1 28.255 bmse000477 2 18 1 26.051 bmse000477 2 19 1 24.305 bmse000477 2 20 1 23.051 bmse000477 2 21 1 21.079 bmse000477 2 22 1 19.828 bmse000477 2 23 1 19.399 bmse000477 2 24 1 19.033 bmse000477 2 25 1 18.781 bmse000477 2 26 1 11.988 bmse000477 2 27 1 11.859 bmse000477 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 140.752 1 1 1 C22 bmse000477 2 2 1 121.719 1 1 1 C10 bmse000477 2 3 1 71.793 1 1 1 C23 bmse000477 2 4 1 56.763 1 1 1 C26 bmse000477 2 4 1 56.763 1 1 1 C24 bmse000477 2 4 1 56.763 1 1 1 C27 bmse000477 2 4 1 56.763 1 1 1 C25 bmse000477 2 4 1 56.763 1 1 1 C20 bmse000477 2 4 1 56.763 1 1 1 C21 bmse000477 2 4 1 56.763 1 1 1 C19 bmse000477 2 5 1 56.047 1 1 1 C26 bmse000477 2 5 1 56.047 1 1 1 C24 bmse000477 2 5 1 56.047 1 1 1 C27 bmse000477 2 5 1 56.047 1 1 1 C25 bmse000477 2 5 1 56.047 1 1 1 C20 bmse000477 2 5 1 56.047 1 1 1 C21 bmse000477 2 5 1 56.047 1 1 1 C19 bmse000477 2 6 1 50.121 1 1 1 C26 bmse000477 2 6 1 50.121 1 1 1 C24 bmse000477 2 6 1 50.121 1 1 1 C27 bmse000477 2 6 1 50.121 1 1 1 C25 bmse000477 2 6 1 50.121 1 1 1 C20 bmse000477 2 6 1 50.121 1 1 1 C21 bmse000477 2 6 1 50.121 1 1 1 C19 bmse000477 2 7 1 45.818 1 1 1 C26 bmse000477 2 7 1 45.818 1 1 1 C24 bmse000477 2 7 1 45.818 1 1 1 C27 bmse000477 2 7 1 45.818 1 1 1 C25 bmse000477 2 7 1 45.818 1 1 1 C20 bmse000477 2 7 1 45.818 1 1 1 C21 bmse000477 2 7 1 45.818 1 1 1 C19 bmse000477 2 8 1 42.284 1 1 1 C18 bmse000477 2 9 1 39.770 1 1 1 C17 bmse000477 2 9 1 39.770 1 1 1 C13 bmse000477 2 9 1 39.770 1 1 1 C15 bmse000477 2 9 1 39.770 1 1 1 C12 bmse000477 2 9 1 39.770 1 1 1 C11 bmse000477 2 9 1 39.770 1 1 1 C16 bmse000477 2 9 1 39.770 1 1 1 C8 bmse000477 2 9 1 39.770 1 1 1 C14 bmse000477 2 9 1 39.770 1 1 1 C9 bmse000477 2 9 1 39.770 1 1 1 C7 bmse000477 2 10 1 37.252 1 1 1 C17 bmse000477 2 10 1 37.252 1 1 1 C13 bmse000477 2 10 1 37.252 1 1 1 C15 bmse000477 2 10 1 37.252 1 1 1 C12 bmse000477 2 10 1 37.252 1 1 1 C11 bmse000477 2 10 1 37.252 1 1 1 C16 bmse000477 2 10 1 37.252 1 1 1 C8 bmse000477 2 10 1 37.252 1 1 1 C14 bmse000477 2 10 1 37.252 1 1 1 C9 bmse000477 2 10 1 37.252 1 1 1 C7 bmse000477 2 11 1 36.499 1 1 1 C29 bmse000477 2 11 1 36.499 1 1 1 C28 bmse000477 2 12 1 36.150 1 1 1 C26 bmse000477 2 12 1 36.150 1 1 1 C24 bmse000477 2 12 1 36.150 1 1 1 C27 bmse000477 2 12 1 36.150 1 1 1 C25 bmse000477 2 12 1 36.150 1 1 1 C20 bmse000477 2 12 1 36.150 1 1 1 C21 bmse000477 2 12 1 36.150 1 1 1 C19 bmse000477 2 13 1 33.933 1 1 1 C17 bmse000477 2 13 1 33.933 1 1 1 C13 bmse000477 2 13 1 33.933 1 1 1 C15 bmse000477 2 13 1 33.933 1 1 1 C12 bmse000477 2 13 1 33.933 1 1 1 C11 bmse000477 2 13 1 33.933 1 1 1 C16 bmse000477 2 13 1 33.933 1 1 1 C8 bmse000477 2 13 1 33.933 1 1 1 C14 bmse000477 2 13 1 33.933 1 1 1 C9 bmse000477 2 13 1 33.933 1 1 1 C7 bmse000477 2 14 1 31.901 1 1 1 C26 bmse000477 2 14 1 31.901 1 1 1 C24 bmse000477 2 14 1 31.901 1 1 1 C27 bmse000477 2 14 1 31.901 1 1 1 C25 bmse000477 2 14 1 31.901 1 1 1 C20 bmse000477 2 14 1 31.901 1 1 1 C21 bmse000477 2 14 1 31.901 1 1 1 C19 bmse000477 2 15 1 31.639 1 1 1 C26 bmse000477 2 15 1 31.639 1 1 1 C24 bmse000477 2 15 1 31.639 1 1 1 C27 bmse000477 2 15 1 31.639 1 1 1 C25 bmse000477 2 15 1 31.639 1 1 1 C20 bmse000477 2 15 1 31.639 1 1 1 C21 bmse000477 2 15 1 31.639 1 1 1 C19 bmse000477 2 16 1 29.127 1 1 1 C17 bmse000477 2 16 1 29.127 1 1 1 C13 bmse000477 2 16 1 29.127 1 1 1 C15 bmse000477 2 16 1 29.127 1 1 1 C12 bmse000477 2 16 1 29.127 1 1 1 C11 bmse000477 2 16 1 29.127 1 1 1 C16 bmse000477 2 16 1 29.127 1 1 1 C8 bmse000477 2 16 1 29.127 1 1 1 C14 bmse000477 2 16 1 29.127 1 1 1 C9 bmse000477 2 16 1 29.127 1 1 1 C7 bmse000477 2 17 1 28.255 1 1 1 C17 bmse000477 2 17 1 28.255 1 1 1 C13 bmse000477 2 17 1 28.255 1 1 1 C15 bmse000477 2 17 1 28.255 1 1 1 C12 bmse000477 2 17 1 28.255 1 1 1 C11 bmse000477 2 17 1 28.255 1 1 1 C16 bmse000477 2 17 1 28.255 1 1 1 C8 bmse000477 2 17 1 28.255 1 1 1 C14 bmse000477 2 17 1 28.255 1 1 1 C9 bmse000477 2 17 1 28.255 1 1 1 C7 bmse000477 2 18 1 26.051 1 1 1 C17 bmse000477 2 18 1 26.051 1 1 1 C13 bmse000477 2 18 1 26.051 1 1 1 C15 bmse000477 2 18 1 26.051 1 1 1 C12 bmse000477 2 18 1 26.051 1 1 1 C11 bmse000477 2 18 1 26.051 1 1 1 C16 bmse000477 2 18 1 26.051 1 1 1 C8 bmse000477 2 18 1 26.051 1 1 1 C14 bmse000477 2 18 1 26.051 1 1 1 C9 bmse000477 2 18 1 26.051 1 1 1 C7 bmse000477 2 19 1 24.305 1 1 1 C17 bmse000477 2 19 1 24.305 1 1 1 C13 bmse000477 2 19 1 24.305 1 1 1 C15 bmse000477 2 19 1 24.305 1 1 1 C12 bmse000477 2 19 1 24.305 1 1 1 C11 bmse000477 2 19 1 24.305 1 1 1 C16 bmse000477 2 19 1 24.305 1 1 1 C8 bmse000477 2 19 1 24.305 1 1 1 C14 bmse000477 2 19 1 24.305 1 1 1 C9 bmse000477 2 19 1 24.305 1 1 1 C7 bmse000477 2 20 1 23.051 1 1 1 C17 bmse000477 2 20 1 23.051 1 1 1 C13 bmse000477 2 20 1 23.051 1 1 1 C15 bmse000477 2 20 1 23.051 1 1 1 C12 bmse000477 2 20 1 23.051 1 1 1 C11 bmse000477 2 20 1 23.051 1 1 1 C16 bmse000477 2 20 1 23.051 1 1 1 C8 bmse000477 2 20 1 23.051 1 1 1 C14 bmse000477 2 20 1 23.051 1 1 1 C9 bmse000477 2 20 1 23.051 1 1 1 C7 bmse000477 2 21 1 21.079 1 1 1 C17 bmse000477 2 21 1 21.079 1 1 1 C13 bmse000477 2 21 1 21.079 1 1 1 C15 bmse000477 2 21 1 21.079 1 1 1 C12 bmse000477 2 21 1 21.079 1 1 1 C11 bmse000477 2 21 1 21.079 1 1 1 C16 bmse000477 2 21 1 21.079 1 1 1 C8 bmse000477 2 21 1 21.079 1 1 1 C14 bmse000477 2 21 1 21.079 1 1 1 C9 bmse000477 2 21 1 21.079 1 1 1 C7 bmse000477 2 22 1 19.828 1 1 1 C4 bmse000477 2 22 1 19.828 1 1 1 C2 bmse000477 2 22 1 19.828 1 1 1 C3 bmse000477 2 23 1 19.399 1 1 1 C6 bmse000477 2 23 1 19.399 1 1 1 C5 bmse000477 2 24 1 19.033 1 1 1 C4 bmse000477 2 24 1 19.033 1 1 1 C2 bmse000477 2 24 1 19.033 1 1 1 C3 bmse000477 2 25 1 18.781 1 1 1 C4 bmse000477 2 25 1 18.781 1 1 1 C2 bmse000477 2 25 1 18.781 1 1 1 C3 bmse000477 2 26 1 11.988 1 1 1 C1 bmse000477 2 27 1 11.859 1 1 1 C6 bmse000477 2 27 1 11.859 1 1 1 C5 bmse000477 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000477 2 2 bmse000477 2 3 bmse000477 2 4 bmse000477 2 5 bmse000477 2 6 bmse000477 2 7 bmse000477 2 8 bmse000477 2 9 bmse000477 2 10 bmse000477 2 11 bmse000477 2 12 bmse000477 2 13 bmse000477 2 14 bmse000477 2 15 bmse000477 2 16 bmse000477 2 17 bmse000477 2 18 bmse000477 2 19 bmse000477 2 20 bmse000477 2 21 bmse000477 2 22 bmse000477 2 23 bmse000477 2 24 bmse000477 2 25 bmse000477 2 26 bmse000477 2 27 bmse000477 2 28 bmse000477 2 29 bmse000477 2 30 bmse000477 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 52.903 Height bmse000477 2 2 72.035 Height bmse000477 2 3 75.388 Height bmse000477 2 4 70.416 Height bmse000477 2 5 64.546 Height bmse000477 2 6 57.921 Height bmse000477 2 7 75.482 Height bmse000477 2 8 62.710 Height bmse000477 2 9 65.608 Height bmse000477 2 10 56.317 Height bmse000477 2 11 47.206 Height bmse000477 2 12 48.936 Height bmse000477 2 13 51.608 Height bmse000477 2 14 49.850 Height bmse000477 2 15 68.475 Height bmse000477 2 16 78.787 Height bmse000477 2 17 50.866 Height bmse000477 2 18 54.342 Height bmse000477 2 19 45.468 Height bmse000477 2 20 60.128 Height bmse000477 2 21 47.046 Height bmse000477 2 22 58.860 Height bmse000477 2 23 51.944 Height bmse000477 2 24 39.610 Height bmse000477 2 25 41.067 Height bmse000477 2 26 39.750 Height bmse000477 2 27 41.410 Height bmse000477 2 28 39.937 Height bmse000477 2 29 38.865 Height bmse000477 2 30 37.447 Height bmse000477 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 1 140.761 bmse000477 2 2 1 121.726 bmse000477 2 3 1 71.810 bmse000477 2 4 1 56.777 bmse000477 2 5 1 56.063 bmse000477 2 6 1 50.129 bmse000477 2 7 1 45.836 bmse000477 2 8 1 42.334 bmse000477 2 9 1 42.299 bmse000477 2 10 1 39.786 bmse000477 2 11 1 37.261 bmse000477 2 12 1 36.514 bmse000477 2 13 1 36.165 bmse000477 2 14 1 33.951 bmse000477 2 15 1 31.927 bmse000477 2 16 1 31.917 bmse000477 2 17 1 31.656 bmse000477 2 18 1 29.150 bmse000477 2 19 1 28.271 bmse000477 2 20 1 26.069 bmse000477 2 21 1 24.326 bmse000477 2 22 1 23.073 bmse000477 2 23 1 21.100 bmse000477 2 24 1 19.839 bmse000477 2 25 1 19.415 bmse000477 2 26 1 19.044 bmse000477 2 27 1 18.796 bmse000477 2 28 1 11.997 bmse000477 2 29 1 11.887 bmse000477 2 30 1 11.874 bmse000477 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 bmse000477 _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' 28943.5600578871 bmse000477 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 2 $software_2 bmse000477 3 4 $software_4 bmse000477 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000477 3 2 bmse000477 3 3 bmse000477 3 4 bmse000477 3 5 bmse000477 3 6 bmse000477 3 7 bmse000477 3 8 bmse000477 3 9 bmse000477 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 1 121.719 bmse000477 3 2 1 71.794 bmse000477 3 3 1 56.761 bmse000477 3 4 1 56.044 bmse000477 3 5 1 50.120 bmse000477 3 6 1 45.819 bmse000477 3 7 1 36.149 bmse000477 3 8 1 31.897 bmse000477 3 9 1 29.135 bmse000477 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.719 1 1 1 C10 bmse000477 3 2 1 71.794 1 1 1 C23 bmse000477 3 3 1 56.761 1 1 1 C26 bmse000477 3 3 1 56.761 1 1 1 C24 bmse000477 3 3 1 56.761 1 1 1 C27 bmse000477 3 3 1 56.761 1 1 1 C25 bmse000477 3 3 1 56.761 1 1 1 C20 bmse000477 3 3 1 56.761 1 1 1 C21 bmse000477 3 3 1 56.761 1 1 1 C19 bmse000477 3 4 1 56.044 1 1 1 C26 bmse000477 3 4 1 56.044 1 1 1 C24 bmse000477 3 4 1 56.044 1 1 1 C27 bmse000477 3 4 1 56.044 1 1 1 C25 bmse000477 3 4 1 56.044 1 1 1 C20 bmse000477 3 4 1 56.044 1 1 1 C21 bmse000477 3 4 1 56.044 1 1 1 C19 bmse000477 3 5 1 50.120 1 1 1 C26 bmse000477 3 5 1 50.120 1 1 1 C24 bmse000477 3 5 1 50.120 1 1 1 C27 bmse000477 3 5 1 50.120 1 1 1 C25 bmse000477 3 5 1 50.120 1 1 1 C20 bmse000477 3 5 1 50.120 1 1 1 C21 bmse000477 3 5 1 50.120 1 1 1 C19 bmse000477 3 6 1 45.819 1 1 1 C26 bmse000477 3 6 1 45.819 1 1 1 C24 bmse000477 3 6 1 45.819 1 1 1 C27 bmse000477 3 6 1 45.819 1 1 1 C25 bmse000477 3 6 1 45.819 1 1 1 C20 bmse000477 3 6 1 45.819 1 1 1 C21 bmse000477 3 6 1 45.819 1 1 1 C19 bmse000477 3 7 1 36.149 1 1 1 C26 bmse000477 3 7 1 36.149 1 1 1 C24 bmse000477 3 7 1 36.149 1 1 1 C27 bmse000477 3 7 1 36.149 1 1 1 C25 bmse000477 3 7 1 36.149 1 1 1 C20 bmse000477 3 7 1 36.149 1 1 1 C21 bmse000477 3 7 1 36.149 1 1 1 C19 bmse000477 3 8 1 31.897 1 1 1 C26 bmse000477 3 8 1 31.897 1 1 1 C24 bmse000477 3 8 1 31.897 1 1 1 C27 bmse000477 3 8 1 31.897 1 1 1 C25 bmse000477 3 8 1 31.897 1 1 1 C20 bmse000477 3 8 1 31.897 1 1 1 C21 bmse000477 3 8 1 31.897 1 1 1 C19 bmse000477 3 9 1 29.135 1 1 1 C26 bmse000477 3 9 1 29.135 1 1 1 C24 bmse000477 3 9 1 29.135 1 1 1 C27 bmse000477 3 9 1 29.135 1 1 1 C25 bmse000477 3 9 1 29.135 1 1 1 C20 bmse000477 3 9 1 29.135 1 1 1 C21 bmse000477 3 9 1 29.135 1 1 1 C19 bmse000477 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 bmse000477 _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' 28943.5600578871 bmse000477 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 2 $software_2 bmse000477 4 4 $software_4 bmse000477 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000477 4 2 bmse000477 4 3 bmse000477 4 4 bmse000477 4 5 bmse000477 4 6 bmse000477 4 7 bmse000477 4 8 bmse000477 4 9 bmse000477 4 10 bmse000477 4 11 bmse000477 4 12 bmse000477 4 13 bmse000477 4 14 bmse000477 4 15 bmse000477 4 16 bmse000477 4 17 bmse000477 4 18 bmse000477 4 19 bmse000477 4 20 bmse000477 4 21 bmse000477 4 22 bmse000477 4 23 bmse000477 4 24 bmse000477 4 25 bmse000477 4 26 bmse000477 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 121.719 positive bmse000477 4 2 1 71.794 positive bmse000477 4 3 1 56.761 positive bmse000477 4 4 1 56.044 positive bmse000477 4 5 1 50.120 positive bmse000477 4 6 1 45.819 positive bmse000477 4 7 1 42.284 positive bmse000477 4 8 1 39.768 negative bmse000477 4 9 1 37.252 negative bmse000477 4 10 1 36.149 positive bmse000477 4 11 1 33.935 negative bmse000477 4 12 1 31.911 negative bmse000477 4 13 1 31.897 positive bmse000477 4 14 1 31.637 negative bmse000477 4 15 1 29.135 positive bmse000477 4 16 1 28.256 negative bmse000477 4 17 1 26.050 negative bmse000477 4 18 1 24.307 negative bmse000477 4 19 1 23.056 negative bmse000477 4 20 1 21.081 negative bmse000477 4 21 1 19.830 positive bmse000477 4 22 1 19.401 positive bmse000477 4 23 1 19.036 positive bmse000477 4 24 1 18.783 positive bmse000477 4 25 1 11.987 positive bmse000477 4 26 1 11.861 positive bmse000477 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 121.719 1 1 1 C10 bmse000477 4 2 1 71.794 1 1 1 C23 bmse000477 4 3 1 56.761 1 1 1 C26 bmse000477 4 3 1 56.761 1 1 1 C24 bmse000477 4 3 1 56.761 1 1 1 C27 bmse000477 4 3 1 56.761 1 1 1 C25 bmse000477 4 3 1 56.761 1 1 1 C20 bmse000477 4 3 1 56.761 1 1 1 C21 bmse000477 4 3 1 56.761 1 1 1 C19 bmse000477 4 4 1 56.044 1 1 1 C26 bmse000477 4 4 1 56.044 1 1 1 C24 bmse000477 4 4 1 56.044 1 1 1 C27 bmse000477 4 4 1 56.044 1 1 1 C25 bmse000477 4 4 1 56.044 1 1 1 C20 bmse000477 4 4 1 56.044 1 1 1 C21 bmse000477 4 4 1 56.044 1 1 1 C19 bmse000477 4 5 1 50.120 1 1 1 C26 bmse000477 4 5 1 50.120 1 1 1 C24 bmse000477 4 5 1 50.120 1 1 1 C27 bmse000477 4 5 1 50.120 1 1 1 C25 bmse000477 4 5 1 50.120 1 1 1 C20 bmse000477 4 5 1 50.120 1 1 1 C21 bmse000477 4 5 1 50.120 1 1 1 C19 bmse000477 4 6 1 45.819 1 1 1 C26 bmse000477 4 6 1 45.819 1 1 1 C24 bmse000477 4 6 1 45.819 1 1 1 C27 bmse000477 4 6 1 45.819 1 1 1 C25 bmse000477 4 6 1 45.819 1 1 1 C20 bmse000477 4 6 1 45.819 1 1 1 C21 bmse000477 4 6 1 45.819 1 1 1 C19 bmse000477 4 7 1 42.284 1 1 1 C18 bmse000477 4 8 1 39.768 1 1 1 C17 bmse000477 4 8 1 39.768 1 1 1 C13 bmse000477 4 8 1 39.768 1 1 1 C15 bmse000477 4 8 1 39.768 1 1 1 C12 bmse000477 4 8 1 39.768 1 1 1 C11 bmse000477 4 8 1 39.768 1 1 1 C16 bmse000477 4 8 1 39.768 1 1 1 C8 bmse000477 4 8 1 39.768 1 1 1 C14 bmse000477 4 8 1 39.768 1 1 1 C9 bmse000477 4 8 1 39.768 1 1 1 C7 bmse000477 4 9 1 37.252 1 1 1 C17 bmse000477 4 9 1 37.252 1 1 1 C13 bmse000477 4 9 1 37.252 1 1 1 C15 bmse000477 4 9 1 37.252 1 1 1 C12 bmse000477 4 9 1 37.252 1 1 1 C11 bmse000477 4 9 1 37.252 1 1 1 C16 bmse000477 4 9 1 37.252 1 1 1 C8 bmse000477 4 9 1 37.252 1 1 1 C14 bmse000477 4 9 1 37.252 1 1 1 C9 bmse000477 4 9 1 37.252 1 1 1 C7 bmse000477 4 10 1 36.149 1 1 1 C26 bmse000477 4 10 1 36.149 1 1 1 C24 bmse000477 4 10 1 36.149 1 1 1 C27 bmse000477 4 10 1 36.149 1 1 1 C25 bmse000477 4 10 1 36.149 1 1 1 C20 bmse000477 4 10 1 36.149 1 1 1 C21 bmse000477 4 10 1 36.149 1 1 1 C19 bmse000477 4 11 1 33.935 1 1 1 C17 bmse000477 4 11 1 33.935 1 1 1 C13 bmse000477 4 11 1 33.935 1 1 1 C15 bmse000477 4 11 1 33.935 1 1 1 C12 bmse000477 4 11 1 33.935 1 1 1 C11 bmse000477 4 11 1 33.935 1 1 1 C16 bmse000477 4 11 1 33.935 1 1 1 C8 bmse000477 4 11 1 33.935 1 1 1 C14 bmse000477 4 11 1 33.935 1 1 1 C9 bmse000477 4 11 1 33.935 1 1 1 C7 bmse000477 4 12 1 31.911 1 1 1 C17 bmse000477 4 12 1 31.911 1 1 1 C13 bmse000477 4 12 1 31.911 1 1 1 C15 bmse000477 4 12 1 31.911 1 1 1 C12 bmse000477 4 12 1 31.911 1 1 1 C11 bmse000477 4 12 1 31.911 1 1 1 C16 bmse000477 4 12 1 31.911 1 1 1 C8 bmse000477 4 12 1 31.911 1 1 1 C14 bmse000477 4 12 1 31.911 1 1 1 C9 bmse000477 4 12 1 31.911 1 1 1 C7 bmse000477 4 13 1 31.897 1 1 1 C26 bmse000477 4 13 1 31.897 1 1 1 C24 bmse000477 4 13 1 31.897 1 1 1 C27 bmse000477 4 13 1 31.897 1 1 1 C25 bmse000477 4 13 1 31.897 1 1 1 C20 bmse000477 4 13 1 31.897 1 1 1 C21 bmse000477 4 13 1 31.897 1 1 1 C19 bmse000477 4 14 1 31.637 1 1 1 C17 bmse000477 4 14 1 31.637 1 1 1 C13 bmse000477 4 14 1 31.637 1 1 1 C15 bmse000477 4 14 1 31.637 1 1 1 C12 bmse000477 4 14 1 31.637 1 1 1 C11 bmse000477 4 14 1 31.637 1 1 1 C16 bmse000477 4 14 1 31.637 1 1 1 C8 bmse000477 4 14 1 31.637 1 1 1 C14 bmse000477 4 14 1 31.637 1 1 1 C9 bmse000477 4 14 1 31.637 1 1 1 C7 bmse000477 4 15 1 29.135 1 1 1 C26 bmse000477 4 15 1 29.135 1 1 1 C24 bmse000477 4 15 1 29.135 1 1 1 C27 bmse000477 4 15 1 29.135 1 1 1 C25 bmse000477 4 15 1 29.135 1 1 1 C20 bmse000477 4 15 1 29.135 1 1 1 C21 bmse000477 4 15 1 29.135 1 1 1 C19 bmse000477 4 16 1 28.256 1 1 1 C17 bmse000477 4 16 1 28.256 1 1 1 C13 bmse000477 4 16 1 28.256 1 1 1 C15 bmse000477 4 16 1 28.256 1 1 1 C12 bmse000477 4 16 1 28.256 1 1 1 C11 bmse000477 4 16 1 28.256 1 1 1 C16 bmse000477 4 16 1 28.256 1 1 1 C8 bmse000477 4 16 1 28.256 1 1 1 C14 bmse000477 4 16 1 28.256 1 1 1 C9 bmse000477 4 16 1 28.256 1 1 1 C7 bmse000477 4 17 1 26.050 1 1 1 C17 bmse000477 4 17 1 26.050 1 1 1 C13 bmse000477 4 17 1 26.050 1 1 1 C15 bmse000477 4 17 1 26.050 1 1 1 C12 bmse000477 4 17 1 26.050 1 1 1 C11 bmse000477 4 17 1 26.050 1 1 1 C16 bmse000477 4 17 1 26.050 1 1 1 C8 bmse000477 4 17 1 26.050 1 1 1 C14 bmse000477 4 17 1 26.050 1 1 1 C9 bmse000477 4 17 1 26.050 1 1 1 C7 bmse000477 4 18 1 24.307 1 1 1 C17 bmse000477 4 18 1 24.307 1 1 1 C13 bmse000477 4 18 1 24.307 1 1 1 C15 bmse000477 4 18 1 24.307 1 1 1 C12 bmse000477 4 18 1 24.307 1 1 1 C11 bmse000477 4 18 1 24.307 1 1 1 C16 bmse000477 4 18 1 24.307 1 1 1 C8 bmse000477 4 18 1 24.307 1 1 1 C14 bmse000477 4 18 1 24.307 1 1 1 C9 bmse000477 4 18 1 24.307 1 1 1 C7 bmse000477 4 19 1 23.056 1 1 1 C17 bmse000477 4 19 1 23.056 1 1 1 C13 bmse000477 4 19 1 23.056 1 1 1 C15 bmse000477 4 19 1 23.056 1 1 1 C12 bmse000477 4 19 1 23.056 1 1 1 C11 bmse000477 4 19 1 23.056 1 1 1 C16 bmse000477 4 19 1 23.056 1 1 1 C8 bmse000477 4 19 1 23.056 1 1 1 C14 bmse000477 4 19 1 23.056 1 1 1 C9 bmse000477 4 19 1 23.056 1 1 1 C7 bmse000477 4 20 1 21.081 1 1 1 C17 bmse000477 4 20 1 21.081 1 1 1 C13 bmse000477 4 20 1 21.081 1 1 1 C15 bmse000477 4 20 1 21.081 1 1 1 C12 bmse000477 4 20 1 21.081 1 1 1 C11 bmse000477 4 20 1 21.081 1 1 1 C16 bmse000477 4 20 1 21.081 1 1 1 C8 bmse000477 4 20 1 21.081 1 1 1 C14 bmse000477 4 20 1 21.081 1 1 1 C9 bmse000477 4 20 1 21.081 1 1 1 C7 bmse000477 4 21 1 19.830 1 1 1 C4 bmse000477 4 21 1 19.830 1 1 1 C2 bmse000477 4 21 1 19.830 1 1 1 C3 bmse000477 4 22 1 19.401 1 1 1 C6 bmse000477 4 22 1 19.401 1 1 1 C5 bmse000477 4 23 1 19.036 1 1 1 C4 bmse000477 4 23 1 19.036 1 1 1 C2 bmse000477 4 23 1 19.036 1 1 1 C3 bmse000477 4 24 1 18.783 1 1 1 C4 bmse000477 4 24 1 18.783 1 1 1 C2 bmse000477 4 24 1 18.783 1 1 1 C3 bmse000477 4 25 1 11.987 1 1 1 C1 bmse000477 4 26 1 11.861 1 1 1 C5 bmse000477 4 26 1 11.861 1 1 1 C6 bmse000477 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000477 _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' 6009.61538461538 bmse000477 5 2 C 13 'Full C' 22434.0998317442 bmse000477 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 bmse000477 5 3 $software_3 bmse000477 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000477 5 2 bmse000477 5 3 bmse000477 5 4 bmse000477 5 5 bmse000477 5 6 bmse000477 5 7 bmse000477 5 8 bmse000477 5 9 bmse000477 5 10 bmse000477 5 11 bmse000477 5 12 bmse000477 5 13 bmse000477 5 14 bmse000477 5 15 bmse000477 5 16 bmse000477 5 17 bmse000477 5 18 bmse000477 5 19 bmse000477 5 20 bmse000477 5 21 bmse000477 5 22 bmse000477 5 23 bmse000477 5 24 bmse000477 5 25 bmse000477 5 26 bmse000477 5 27 bmse000477 5 28 bmse000477 5 29 bmse000477 5 30 bmse000477 5 31 bmse000477 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.348 bmse000477 5 1 2 121.451 bmse000477 5 2 1 3.520 bmse000477 5 2 2 71.535 bmse000477 5 3 1 0.987 bmse000477 5 3 2 56.193 bmse000477 5 4 1 1.101 bmse000477 5 4 2 55.502 bmse000477 5 5 1 0.928 bmse000477 5 5 2 49.939 bmse000477 5 6 1 0.927 bmse000477 5 6 2 45.743 bmse000477 5 7 1 2.256 bmse000477 5 7 2 42.218 bmse000477 5 8 1 2.014 bmse000477 5 8 2 39.421 bmse000477 5 9 1 1.158 bmse000477 5 9 2 39.448 bmse000477 5 10 1 1.846 bmse000477 5 10 2 36.993 bmse000477 5 11 1 1.077 bmse000477 5 11 2 37.007 bmse000477 5 12 1 1.347 bmse000477 5 12 2 35.926 bmse000477 5 13 1 1.315 bmse000477 5 13 2 33.800 bmse000477 5 14 1 1.016 bmse000477 5 14 2 33.839 bmse000477 5 15 1 1.975 bmse000477 5 15 2 31.755 bmse000477 5 16 1 1.495 bmse000477 5 16 2 31.766 bmse000477 5 17 1 1.827 bmse000477 5 17 2 31.086 bmse000477 5 18 1 1.663 bmse000477 5 18 2 28.996 bmse000477 5 19 1 1.840 bmse000477 5 19 2 28.150 bmse000477 5 20 1 1.253 bmse000477 5 20 2 28.184 bmse000477 5 21 1 1.158 bmse000477 5 21 2 25.527 bmse000477 5 22 1 1.574 bmse000477 5 22 2 24.107 bmse000477 5 23 1 1.068 bmse000477 5 23 2 24.084 bmse000477 5 24 1 1.250 bmse000477 5 24 2 22.701 bmse000477 5 25 1 1.477 bmse000477 5 25 2 20.623 bmse000477 5 26 1 0.834 bmse000477 5 26 2 19.352 bmse000477 5 27 1 1.007 bmse000477 5 27 2 19.186 bmse000477 5 28 1 0.922 bmse000477 5 28 2 18.509 bmse000477 5 29 1 0.813 bmse000477 5 29 2 18.509 bmse000477 5 30 1 0.845 bmse000477 5 30 2 11.569 bmse000477 5 31 1 0.679 bmse000477 5 31 2 11.543 bmse000477 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.348 1 1 1 H55 bmse000477 5 1 2 121.451 1 1 1 C10 bmse000477 5 2 1 3.520 1 1 1 H75 bmse000477 5 2 2 71.535 1 1 1 C23 bmse000477 5 3 1 0.987 1 1 1 H78 bmse000477 5 3 1 0.987 1 1 1 H76 bmse000477 5 3 1 0.987 1 1 1 H79 bmse000477 5 3 1 0.987 1 1 1 H77 bmse000477 5 3 1 0.987 1 1 1 H73 bmse000477 5 3 1 0.987 1 1 1 H46 bmse000477 5 3 1 0.987 1 1 1 H47 bmse000477 5 3 1 0.987 1 1 1 H48 bmse000477 5 3 1 0.987 1 1 1 H45 bmse000477 5 3 1 0.987 1 1 1 H43 bmse000477 5 3 1 0.987 1 1 1 H44 bmse000477 5 3 1 0.987 1 1 1 H42 bmse000477 5 3 1 0.987 1 1 1 H41 bmse000477 5 3 1 0.987 1 1 1 H40 bmse000477 5 3 1 0.987 1 1 1 H74 bmse000477 5 3 1 0.987 1 1 1 H72 bmse000477 5 3 1 0.987 1 1 1 H34 bmse000477 5 3 1 0.987 1 1 1 H35 bmse000477 5 3 1 0.987 1 1 1 H36 bmse000477 5 3 1 0.987 1 1 1 H38 bmse000477 5 3 1 0.987 1 1 1 H39 bmse000477 5 3 1 0.987 1 1 1 H37 bmse000477 5 3 1 0.987 1 1 1 H32 bmse000477 5 3 1 0.987 1 1 1 H31 bmse000477 5 3 1 0.987 1 1 1 H33 bmse000477 5 3 2 56.193 1 1 1 C26 bmse000477 5 3 2 56.193 1 1 1 C24 bmse000477 5 3 2 56.193 1 1 1 C27 bmse000477 5 3 2 56.193 1 1 1 C25 bmse000477 5 3 2 56.193 1 1 1 C20 bmse000477 5 3 2 56.193 1 1 1 C21 bmse000477 5 3 2 56.193 1 1 1 C19 bmse000477 5 4 1 1.101 1 1 1 H78 bmse000477 5 4 1 1.101 1 1 1 H76 bmse000477 5 4 1 1.101 1 1 1 H79 bmse000477 5 4 1 1.101 1 1 1 H77 bmse000477 5 4 1 1.101 1 1 1 H73 bmse000477 5 4 1 1.101 1 1 1 H46 bmse000477 5 4 1 1.101 1 1 1 H47 bmse000477 5 4 1 1.101 1 1 1 H48 bmse000477 5 4 1 1.101 1 1 1 H45 bmse000477 5 4 1 1.101 1 1 1 H43 bmse000477 5 4 1 1.101 1 1 1 H44 bmse000477 5 4 1 1.101 1 1 1 H42 bmse000477 5 4 1 1.101 1 1 1 H41 bmse000477 5 4 1 1.101 1 1 1 H40 bmse000477 5 4 1 1.101 1 1 1 H74 bmse000477 5 4 1 1.101 1 1 1 H72 bmse000477 5 4 1 1.101 1 1 1 H34 bmse000477 5 4 1 1.101 1 1 1 H35 bmse000477 5 4 1 1.101 1 1 1 H36 bmse000477 5 4 1 1.101 1 1 1 H38 bmse000477 5 4 1 1.101 1 1 1 H39 bmse000477 5 4 1 1.101 1 1 1 H37 bmse000477 5 4 1 1.101 1 1 1 H32 bmse000477 5 4 1 1.101 1 1 1 H31 bmse000477 5 4 1 1.101 1 1 1 H33 bmse000477 5 4 2 55.502 1 1 1 C26 bmse000477 5 4 2 55.502 1 1 1 C24 bmse000477 5 4 2 55.502 1 1 1 C27 bmse000477 5 4 2 55.502 1 1 1 C25 bmse000477 5 4 2 55.502 1 1 1 C20 bmse000477 5 4 2 55.502 1 1 1 C21 bmse000477 5 4 2 55.502 1 1 1 C19 bmse000477 5 5 1 0.928 1 1 1 H78 bmse000477 5 5 1 0.928 1 1 1 H76 bmse000477 5 5 1 0.928 1 1 1 H79 bmse000477 5 5 1 0.928 1 1 1 H77 bmse000477 5 5 1 0.928 1 1 1 H73 bmse000477 5 5 1 0.928 1 1 1 H46 bmse000477 5 5 1 0.928 1 1 1 H47 bmse000477 5 5 1 0.928 1 1 1 H48 bmse000477 5 5 1 0.928 1 1 1 H45 bmse000477 5 5 1 0.928 1 1 1 H43 bmse000477 5 5 1 0.928 1 1 1 H44 bmse000477 5 5 1 0.928 1 1 1 H42 bmse000477 5 5 1 0.928 1 1 1 H41 bmse000477 5 5 1 0.928 1 1 1 H40 bmse000477 5 5 1 0.928 1 1 1 H74 bmse000477 5 5 1 0.928 1 1 1 H72 bmse000477 5 5 1 0.928 1 1 1 H34 bmse000477 5 5 1 0.928 1 1 1 H35 bmse000477 5 5 1 0.928 1 1 1 H36 bmse000477 5 5 1 0.928 1 1 1 H38 bmse000477 5 5 1 0.928 1 1 1 H39 bmse000477 5 5 1 0.928 1 1 1 H37 bmse000477 5 5 1 0.928 1 1 1 H32 bmse000477 5 5 1 0.928 1 1 1 H31 bmse000477 5 5 1 0.928 1 1 1 H33 bmse000477 5 5 2 49.939 1 1 1 C26 bmse000477 5 5 2 49.939 1 1 1 C24 bmse000477 5 5 2 49.939 1 1 1 C27 bmse000477 5 5 2 49.939 1 1 1 C25 bmse000477 5 5 2 49.939 1 1 1 C20 bmse000477 5 5 2 49.939 1 1 1 C21 bmse000477 5 5 2 49.939 1 1 1 C19 bmse000477 5 6 1 0.927 1 1 1 H78 bmse000477 5 6 1 0.927 1 1 1 H76 bmse000477 5 6 1 0.927 1 1 1 H79 bmse000477 5 6 1 0.927 1 1 1 H77 bmse000477 5 6 1 0.927 1 1 1 H73 bmse000477 5 6 1 0.927 1 1 1 H46 bmse000477 5 6 1 0.927 1 1 1 H47 bmse000477 5 6 1 0.927 1 1 1 H48 bmse000477 5 6 1 0.927 1 1 1 H45 bmse000477 5 6 1 0.927 1 1 1 H43 bmse000477 5 6 1 0.927 1 1 1 H44 bmse000477 5 6 1 0.927 1 1 1 H42 bmse000477 5 6 1 0.927 1 1 1 H41 bmse000477 5 6 1 0.927 1 1 1 H40 bmse000477 5 6 1 0.927 1 1 1 H74 bmse000477 5 6 1 0.927 1 1 1 H72 bmse000477 5 6 1 0.927 1 1 1 H34 bmse000477 5 6 1 0.927 1 1 1 H35 bmse000477 5 6 1 0.927 1 1 1 H36 bmse000477 5 6 1 0.927 1 1 1 H38 bmse000477 5 6 1 0.927 1 1 1 H39 bmse000477 5 6 1 0.927 1 1 1 H37 bmse000477 5 6 1 0.927 1 1 1 H32 bmse000477 5 6 1 0.927 1 1 1 H31 bmse000477 5 6 1 0.927 1 1 1 H33 bmse000477 5 6 2 45.743 1 1 1 C26 bmse000477 5 6 2 45.743 1 1 1 C24 bmse000477 5 6 2 45.743 1 1 1 C27 bmse000477 5 6 2 45.743 1 1 1 C25 bmse000477 5 6 2 45.743 1 1 1 C20 bmse000477 5 6 2 45.743 1 1 1 C21 bmse000477 5 6 2 45.743 1 1 1 C19 bmse000477 5 7 1 2.256 1 1 1 H70 bmse000477 5 7 1 2.256 1 1 1 H71 bmse000477 5 7 2 42.218 1 1 1 C18 bmse000477 5 8 1 2.014 1 1 1 H78 bmse000477 5 8 1 2.014 1 1 1 H76 bmse000477 5 8 1 2.014 1 1 1 H79 bmse000477 5 8 1 2.014 1 1 1 H77 bmse000477 5 8 1 2.014 1 1 1 H68 bmse000477 5 8 1 2.014 1 1 1 H69 bmse000477 5 8 1 2.014 1 1 1 H60 bmse000477 5 8 1 2.014 1 1 1 H61 bmse000477 5 8 1 2.014 1 1 1 H64 bmse000477 5 8 1 2.014 1 1 1 H65 bmse000477 5 8 1 2.014 1 1 1 H58 bmse000477 5 8 1 2.014 1 1 1 H59 bmse000477 5 8 1 2.014 1 1 1 H56 bmse000477 5 8 1 2.014 1 1 1 H57 bmse000477 5 8 1 2.014 1 1 1 H73 bmse000477 5 8 1 2.014 1 1 1 H66 bmse000477 5 8 1 2.014 1 1 1 H67 bmse000477 5 8 1 2.014 1 1 1 H51 bmse000477 5 8 1 2.014 1 1 1 H52 bmse000477 5 8 1 2.014 1 1 1 H62 bmse000477 5 8 1 2.014 1 1 1 H63 bmse000477 5 8 1 2.014 1 1 1 H53 bmse000477 5 8 1 2.014 1 1 1 H54 bmse000477 5 8 1 2.014 1 1 1 H74 bmse000477 5 8 1 2.014 1 1 1 H72 bmse000477 5 8 1 2.014 1 1 1 H49 bmse000477 5 8 1 2.014 1 1 1 H50 bmse000477 5 8 2 39.421 1 1 1 C17 bmse000477 5 8 2 39.421 1 1 1 C13 bmse000477 5 8 2 39.421 1 1 1 C15 bmse000477 5 8 2 39.421 1 1 1 C12 bmse000477 5 8 2 39.421 1 1 1 C11 bmse000477 5 8 2 39.421 1 1 1 C16 bmse000477 5 8 2 39.421 1 1 1 C8 bmse000477 5 8 2 39.421 1 1 1 C14 bmse000477 5 8 2 39.421 1 1 1 C9 bmse000477 5 8 2 39.421 1 1 1 C7 bmse000477 5 9 1 1.158 1 1 1 H78 bmse000477 5 9 1 1.158 1 1 1 H76 bmse000477 5 9 1 1.158 1 1 1 H79 bmse000477 5 9 1 1.158 1 1 1 H77 bmse000477 5 9 1 1.158 1 1 1 H68 bmse000477 5 9 1 1.158 1 1 1 H69 bmse000477 5 9 1 1.158 1 1 1 H60 bmse000477 5 9 1 1.158 1 1 1 H61 bmse000477 5 9 1 1.158 1 1 1 H64 bmse000477 5 9 1 1.158 1 1 1 H65 bmse000477 5 9 1 1.158 1 1 1 H58 bmse000477 5 9 1 1.158 1 1 1 H59 bmse000477 5 9 1 1.158 1 1 1 H56 bmse000477 5 9 1 1.158 1 1 1 H57 bmse000477 5 9 1 1.158 1 1 1 H73 bmse000477 5 9 1 1.158 1 1 1 H66 bmse000477 5 9 1 1.158 1 1 1 H67 bmse000477 5 9 1 1.158 1 1 1 H51 bmse000477 5 9 1 1.158 1 1 1 H52 bmse000477 5 9 1 1.158 1 1 1 H62 bmse000477 5 9 1 1.158 1 1 1 H63 bmse000477 5 9 1 1.158 1 1 1 H53 bmse000477 5 9 1 1.158 1 1 1 H54 bmse000477 5 9 1 1.158 1 1 1 H74 bmse000477 5 9 1 1.158 1 1 1 H72 bmse000477 5 9 1 1.158 1 1 1 H49 bmse000477 5 9 1 1.158 1 1 1 H50 bmse000477 5 9 2 39.448 1 1 1 C17 bmse000477 5 9 2 39.448 1 1 1 C13 bmse000477 5 9 2 39.448 1 1 1 C15 bmse000477 5 9 2 39.448 1 1 1 C12 bmse000477 5 9 2 39.448 1 1 1 C11 bmse000477 5 9 2 39.448 1 1 1 C16 bmse000477 5 9 2 39.448 1 1 1 C8 bmse000477 5 9 2 39.448 1 1 1 C14 bmse000477 5 9 2 39.448 1 1 1 C9 bmse000477 5 9 2 39.448 1 1 1 C7 bmse000477 5 10 1 1.846 1 1 1 H78 bmse000477 5 10 1 1.846 1 1 1 H76 bmse000477 5 10 1 1.846 1 1 1 H79 bmse000477 5 10 1 1.846 1 1 1 H77 bmse000477 5 10 1 1.846 1 1 1 H68 bmse000477 5 10 1 1.846 1 1 1 H69 bmse000477 5 10 1 1.846 1 1 1 H60 bmse000477 5 10 1 1.846 1 1 1 H61 bmse000477 5 10 1 1.846 1 1 1 H64 bmse000477 5 10 1 1.846 1 1 1 H65 bmse000477 5 10 1 1.846 1 1 1 H58 bmse000477 5 10 1 1.846 1 1 1 H59 bmse000477 5 10 1 1.846 1 1 1 H56 bmse000477 5 10 1 1.846 1 1 1 H57 bmse000477 5 10 1 1.846 1 1 1 H73 bmse000477 5 10 1 1.846 1 1 1 H66 bmse000477 5 10 1 1.846 1 1 1 H67 bmse000477 5 10 1 1.846 1 1 1 H51 bmse000477 5 10 1 1.846 1 1 1 H52 bmse000477 5 10 1 1.846 1 1 1 H62 bmse000477 5 10 1 1.846 1 1 1 H63 bmse000477 5 10 1 1.846 1 1 1 H53 bmse000477 5 10 1 1.846 1 1 1 H54 bmse000477 5 10 1 1.846 1 1 1 H74 bmse000477 5 10 1 1.846 1 1 1 H72 bmse000477 5 10 1 1.846 1 1 1 H49 bmse000477 5 10 1 1.846 1 1 1 H50 bmse000477 5 10 2 36.993 1 1 1 C17 bmse000477 5 10 2 36.993 1 1 1 C13 bmse000477 5 10 2 36.993 1 1 1 C15 bmse000477 5 10 2 36.993 1 1 1 C12 bmse000477 5 10 2 36.993 1 1 1 C11 bmse000477 5 10 2 36.993 1 1 1 C16 bmse000477 5 10 2 36.993 1 1 1 C8 bmse000477 5 10 2 36.993 1 1 1 C14 bmse000477 5 10 2 36.993 1 1 1 C9 bmse000477 5 10 2 36.993 1 1 1 C7 bmse000477 5 11 1 1.077 1 1 1 H78 bmse000477 5 11 1 1.077 1 1 1 H76 bmse000477 5 11 1 1.077 1 1 1 H79 bmse000477 5 11 1 1.077 1 1 1 H77 bmse000477 5 11 1 1.077 1 1 1 H68 bmse000477 5 11 1 1.077 1 1 1 H69 bmse000477 5 11 1 1.077 1 1 1 H60 bmse000477 5 11 1 1.077 1 1 1 H61 bmse000477 5 11 1 1.077 1 1 1 H64 bmse000477 5 11 1 1.077 1 1 1 H65 bmse000477 5 11 1 1.077 1 1 1 H58 bmse000477 5 11 1 1.077 1 1 1 H59 bmse000477 5 11 1 1.077 1 1 1 H56 bmse000477 5 11 1 1.077 1 1 1 H57 bmse000477 5 11 1 1.077 1 1 1 H73 bmse000477 5 11 1 1.077 1 1 1 H66 bmse000477 5 11 1 1.077 1 1 1 H67 bmse000477 5 11 1 1.077 1 1 1 H51 bmse000477 5 11 1 1.077 1 1 1 H52 bmse000477 5 11 1 1.077 1 1 1 H62 bmse000477 5 11 1 1.077 1 1 1 H63 bmse000477 5 11 1 1.077 1 1 1 H53 bmse000477 5 11 1 1.077 1 1 1 H54 bmse000477 5 11 1 1.077 1 1 1 H74 bmse000477 5 11 1 1.077 1 1 1 H72 bmse000477 5 11 1 1.077 1 1 1 H49 bmse000477 5 11 1 1.077 1 1 1 H50 bmse000477 5 11 2 37.007 1 1 1 C17 bmse000477 5 11 2 37.007 1 1 1 C13 bmse000477 5 11 2 37.007 1 1 1 C15 bmse000477 5 11 2 37.007 1 1 1 C12 bmse000477 5 11 2 37.007 1 1 1 C11 bmse000477 5 11 2 37.007 1 1 1 C16 bmse000477 5 11 2 37.007 1 1 1 C8 bmse000477 5 11 2 37.007 1 1 1 C14 bmse000477 5 11 2 37.007 1 1 1 C9 bmse000477 5 11 2 37.007 1 1 1 C7 bmse000477 5 12 1 1.347 1 1 1 H78 bmse000477 5 12 1 1.347 1 1 1 H76 bmse000477 5 12 1 1.347 1 1 1 H79 bmse000477 5 12 1 1.347 1 1 1 H77 bmse000477 5 12 1 1.347 1 1 1 H73 bmse000477 5 12 1 1.347 1 1 1 H46 bmse000477 5 12 1 1.347 1 1 1 H47 bmse000477 5 12 1 1.347 1 1 1 H48 bmse000477 5 12 1 1.347 1 1 1 H45 bmse000477 5 12 1 1.347 1 1 1 H43 bmse000477 5 12 1 1.347 1 1 1 H44 bmse000477 5 12 1 1.347 1 1 1 H42 bmse000477 5 12 1 1.347 1 1 1 H41 bmse000477 5 12 1 1.347 1 1 1 H40 bmse000477 5 12 1 1.347 1 1 1 H74 bmse000477 5 12 1 1.347 1 1 1 H72 bmse000477 5 12 1 1.347 1 1 1 H34 bmse000477 5 12 1 1.347 1 1 1 H35 bmse000477 5 12 1 1.347 1 1 1 H36 bmse000477 5 12 1 1.347 1 1 1 H38 bmse000477 5 12 1 1.347 1 1 1 H39 bmse000477 5 12 1 1.347 1 1 1 H37 bmse000477 5 12 1 1.347 1 1 1 H32 bmse000477 5 12 1 1.347 1 1 1 H31 bmse000477 5 12 1 1.347 1 1 1 H33 bmse000477 5 12 2 35.926 1 1 1 C26 bmse000477 5 12 2 35.926 1 1 1 C24 bmse000477 5 12 2 35.926 1 1 1 C27 bmse000477 5 12 2 35.926 1 1 1 C25 bmse000477 5 12 2 35.926 1 1 1 C20 bmse000477 5 12 2 35.926 1 1 1 C21 bmse000477 5 12 2 35.926 1 1 1 C19 bmse000477 5 13 1 1.315 1 1 1 H78 bmse000477 5 13 1 1.315 1 1 1 H76 bmse000477 5 13 1 1.315 1 1 1 H79 bmse000477 5 13 1 1.315 1 1 1 H77 bmse000477 5 13 1 1.315 1 1 1 H68 bmse000477 5 13 1 1.315 1 1 1 H69 bmse000477 5 13 1 1.315 1 1 1 H60 bmse000477 5 13 1 1.315 1 1 1 H61 bmse000477 5 13 1 1.315 1 1 1 H64 bmse000477 5 13 1 1.315 1 1 1 H65 bmse000477 5 13 1 1.315 1 1 1 H58 bmse000477 5 13 1 1.315 1 1 1 H59 bmse000477 5 13 1 1.315 1 1 1 H56 bmse000477 5 13 1 1.315 1 1 1 H57 bmse000477 5 13 1 1.315 1 1 1 H73 bmse000477 5 13 1 1.315 1 1 1 H66 bmse000477 5 13 1 1.315 1 1 1 H67 bmse000477 5 13 1 1.315 1 1 1 H51 bmse000477 5 13 1 1.315 1 1 1 H52 bmse000477 5 13 1 1.315 1 1 1 H62 bmse000477 5 13 1 1.315 1 1 1 H63 bmse000477 5 13 1 1.315 1 1 1 H53 bmse000477 5 13 1 1.315 1 1 1 H54 bmse000477 5 13 1 1.315 1 1 1 H74 bmse000477 5 13 1 1.315 1 1 1 H72 bmse000477 5 13 1 1.315 1 1 1 H49 bmse000477 5 13 1 1.315 1 1 1 H50 bmse000477 5 13 2 33.800 1 1 1 C17 bmse000477 5 13 2 33.800 1 1 1 C13 bmse000477 5 13 2 33.800 1 1 1 C15 bmse000477 5 13 2 33.800 1 1 1 C12 bmse000477 5 13 2 33.800 1 1 1 C11 bmse000477 5 13 2 33.800 1 1 1 C16 bmse000477 5 13 2 33.800 1 1 1 C8 bmse000477 5 13 2 33.800 1 1 1 C14 bmse000477 5 13 2 33.800 1 1 1 C9 bmse000477 5 13 2 33.800 1 1 1 C7 bmse000477 5 14 1 1.016 1 1 1 H78 bmse000477 5 14 1 1.016 1 1 1 H76 bmse000477 5 14 1 1.016 1 1 1 H79 bmse000477 5 14 1 1.016 1 1 1 H77 bmse000477 5 14 1 1.016 1 1 1 H68 bmse000477 5 14 1 1.016 1 1 1 H69 bmse000477 5 14 1 1.016 1 1 1 H60 bmse000477 5 14 1 1.016 1 1 1 H61 bmse000477 5 14 1 1.016 1 1 1 H64 bmse000477 5 14 1 1.016 1 1 1 H65 bmse000477 5 14 1 1.016 1 1 1 H58 bmse000477 5 14 1 1.016 1 1 1 H59 bmse000477 5 14 1 1.016 1 1 1 H56 bmse000477 5 14 1 1.016 1 1 1 H57 bmse000477 5 14 1 1.016 1 1 1 H73 bmse000477 5 14 1 1.016 1 1 1 H66 bmse000477 5 14 1 1.016 1 1 1 H67 bmse000477 5 14 1 1.016 1 1 1 H51 bmse000477 5 14 1 1.016 1 1 1 H52 bmse000477 5 14 1 1.016 1 1 1 H62 bmse000477 5 14 1 1.016 1 1 1 H63 bmse000477 5 14 1 1.016 1 1 1 H53 bmse000477 5 14 1 1.016 1 1 1 H54 bmse000477 5 14 1 1.016 1 1 1 H74 bmse000477 5 14 1 1.016 1 1 1 H72 bmse000477 5 14 1 1.016 1 1 1 H49 bmse000477 5 14 1 1.016 1 1 1 H50 bmse000477 5 14 2 33.839 1 1 1 C17 bmse000477 5 14 2 33.839 1 1 1 C13 bmse000477 5 14 2 33.839 1 1 1 C15 bmse000477 5 14 2 33.839 1 1 1 C12 bmse000477 5 14 2 33.839 1 1 1 C11 bmse000477 5 14 2 33.839 1 1 1 C16 bmse000477 5 14 2 33.839 1 1 1 C8 bmse000477 5 14 2 33.839 1 1 1 C14 bmse000477 5 14 2 33.839 1 1 1 C9 bmse000477 5 14 2 33.839 1 1 1 C7 bmse000477 5 15 1 1.975 1 1 1 H78 bmse000477 5 15 1 1.975 1 1 1 H76 bmse000477 5 15 1 1.975 1 1 1 H79 bmse000477 5 15 1 1.975 1 1 1 H77 bmse000477 5 15 1 1.975 1 1 1 H68 bmse000477 5 15 1 1.975 1 1 1 H69 bmse000477 5 15 1 1.975 1 1 1 H60 bmse000477 5 15 1 1.975 1 1 1 H61 bmse000477 5 15 1 1.975 1 1 1 H64 bmse000477 5 15 1 1.975 1 1 1 H65 bmse000477 5 15 1 1.975 1 1 1 H58 bmse000477 5 15 1 1.975 1 1 1 H59 bmse000477 5 15 1 1.975 1 1 1 H56 bmse000477 5 15 1 1.975 1 1 1 H57 bmse000477 5 15 1 1.975 1 1 1 H73 bmse000477 5 15 1 1.975 1 1 1 H66 bmse000477 5 15 1 1.975 1 1 1 H67 bmse000477 5 15 1 1.975 1 1 1 H51 bmse000477 5 15 1 1.975 1 1 1 H52 bmse000477 5 15 1 1.975 1 1 1 H62 bmse000477 5 15 1 1.975 1 1 1 H63 bmse000477 5 15 1 1.975 1 1 1 H53 bmse000477 5 15 1 1.975 1 1 1 H54 bmse000477 5 15 1 1.975 1 1 1 H74 bmse000477 5 15 1 1.975 1 1 1 H72 bmse000477 5 15 1 1.975 1 1 1 H49 bmse000477 5 15 1 1.975 1 1 1 H50 bmse000477 5 15 2 31.755 1 1 1 C17 bmse000477 5 15 2 31.755 1 1 1 C13 bmse000477 5 15 2 31.755 1 1 1 C15 bmse000477 5 15 2 31.755 1 1 1 C12 bmse000477 5 15 2 31.755 1 1 1 C11 bmse000477 5 15 2 31.755 1 1 1 C16 bmse000477 5 15 2 31.755 1 1 1 C8 bmse000477 5 15 2 31.755 1 1 1 C14 bmse000477 5 15 2 31.755 1 1 1 C9 bmse000477 5 15 2 31.755 1 1 1 C7 bmse000477 5 16 1 1.495 1 1 1 H78 bmse000477 5 16 1 1.495 1 1 1 H76 bmse000477 5 16 1 1.495 1 1 1 H79 bmse000477 5 16 1 1.495 1 1 1 H77 bmse000477 5 16 1 1.495 1 1 1 H68 bmse000477 5 16 1 1.495 1 1 1 H69 bmse000477 5 16 1 1.495 1 1 1 H60 bmse000477 5 16 1 1.495 1 1 1 H61 bmse000477 5 16 1 1.495 1 1 1 H64 bmse000477 5 16 1 1.495 1 1 1 H65 bmse000477 5 16 1 1.495 1 1 1 H58 bmse000477 5 16 1 1.495 1 1 1 H59 bmse000477 5 16 1 1.495 1 1 1 H56 bmse000477 5 16 1 1.495 1 1 1 H57 bmse000477 5 16 1 1.495 1 1 1 H73 bmse000477 5 16 1 1.495 1 1 1 H66 bmse000477 5 16 1 1.495 1 1 1 H67 bmse000477 5 16 1 1.495 1 1 1 H51 bmse000477 5 16 1 1.495 1 1 1 H52 bmse000477 5 16 1 1.495 1 1 1 H62 bmse000477 5 16 1 1.495 1 1 1 H63 bmse000477 5 16 1 1.495 1 1 1 H53 bmse000477 5 16 1 1.495 1 1 1 H54 bmse000477 5 16 1 1.495 1 1 1 H74 bmse000477 5 16 1 1.495 1 1 1 H72 bmse000477 5 16 1 1.495 1 1 1 H49 bmse000477 5 16 1 1.495 1 1 1 H50 bmse000477 5 16 2 31.766 1 1 1 C17 bmse000477 5 16 2 31.766 1 1 1 C13 bmse000477 5 16 2 31.766 1 1 1 C15 bmse000477 5 16 2 31.766 1 1 1 C12 bmse000477 5 16 2 31.766 1 1 1 C11 bmse000477 5 16 2 31.766 1 1 1 C16 bmse000477 5 16 2 31.766 1 1 1 C8 bmse000477 5 16 2 31.766 1 1 1 C14 bmse000477 5 16 2 31.766 1 1 1 C9 bmse000477 5 16 2 31.766 1 1 1 C7 bmse000477 5 17 1 1.827 1 1 1 H78 bmse000477 5 17 1 1.827 1 1 1 H76 bmse000477 5 17 1 1.827 1 1 1 H79 bmse000477 5 17 1 1.827 1 1 1 H77 bmse000477 5 17 1 1.827 1 1 1 H68 bmse000477 5 17 1 1.827 1 1 1 H69 bmse000477 5 17 1 1.827 1 1 1 H60 bmse000477 5 17 1 1.827 1 1 1 H61 bmse000477 5 17 1 1.827 1 1 1 H64 bmse000477 5 17 1 1.827 1 1 1 H65 bmse000477 5 17 1 1.827 1 1 1 H58 bmse000477 5 17 1 1.827 1 1 1 H59 bmse000477 5 17 1 1.827 1 1 1 H56 bmse000477 5 17 1 1.827 1 1 1 H57 bmse000477 5 17 1 1.827 1 1 1 H73 bmse000477 5 17 1 1.827 1 1 1 H66 bmse000477 5 17 1 1.827 1 1 1 H67 bmse000477 5 17 1 1.827 1 1 1 H51 bmse000477 5 17 1 1.827 1 1 1 H52 bmse000477 5 17 1 1.827 1 1 1 H62 bmse000477 5 17 1 1.827 1 1 1 H63 bmse000477 5 17 1 1.827 1 1 1 H53 bmse000477 5 17 1 1.827 1 1 1 H54 bmse000477 5 17 1 1.827 1 1 1 H74 bmse000477 5 17 1 1.827 1 1 1 H72 bmse000477 5 17 1 1.827 1 1 1 H49 bmse000477 5 17 1 1.827 1 1 1 H50 bmse000477 5 17 2 31.086 1 1 1 C17 bmse000477 5 17 2 31.086 1 1 1 C13 bmse000477 5 17 2 31.086 1 1 1 C15 bmse000477 5 17 2 31.086 1 1 1 C12 bmse000477 5 17 2 31.086 1 1 1 C11 bmse000477 5 17 2 31.086 1 1 1 C16 bmse000477 5 17 2 31.086 1 1 1 C8 bmse000477 5 17 2 31.086 1 1 1 C14 bmse000477 5 17 2 31.086 1 1 1 C9 bmse000477 5 17 2 31.086 1 1 1 C7 bmse000477 5 18 1 1.663 1 1 1 H78 bmse000477 5 18 1 1.663 1 1 1 H76 bmse000477 5 18 1 1.663 1 1 1 H79 bmse000477 5 18 1 1.663 1 1 1 H77 bmse000477 5 18 1 1.663 1 1 1 H73 bmse000477 5 18 1 1.663 1 1 1 H46 bmse000477 5 18 1 1.663 1 1 1 H47 bmse000477 5 18 1 1.663 1 1 1 H48 bmse000477 5 18 1 1.663 1 1 1 H45 bmse000477 5 18 1 1.663 1 1 1 H43 bmse000477 5 18 1 1.663 1 1 1 H44 bmse000477 5 18 1 1.663 1 1 1 H42 bmse000477 5 18 1 1.663 1 1 1 H41 bmse000477 5 18 1 1.663 1 1 1 H40 bmse000477 5 18 1 1.663 1 1 1 H74 bmse000477 5 18 1 1.663 1 1 1 H72 bmse000477 5 18 1 1.663 1 1 1 H34 bmse000477 5 18 1 1.663 1 1 1 H35 bmse000477 5 18 1 1.663 1 1 1 H36 bmse000477 5 18 1 1.663 1 1 1 H38 bmse000477 5 18 1 1.663 1 1 1 H39 bmse000477 5 18 1 1.663 1 1 1 H37 bmse000477 5 18 1 1.663 1 1 1 H32 bmse000477 5 18 1 1.663 1 1 1 H31 bmse000477 5 18 1 1.663 1 1 1 H33 bmse000477 5 18 2 28.996 1 1 1 C26 bmse000477 5 18 2 28.996 1 1 1 C24 bmse000477 5 18 2 28.996 1 1 1 C27 bmse000477 5 18 2 28.996 1 1 1 C25 bmse000477 5 18 2 28.996 1 1 1 C20 bmse000477 5 18 2 28.996 1 1 1 C21 bmse000477 5 18 2 28.996 1 1 1 C19 bmse000477 5 19 1 1.840 1 1 1 H78 bmse000477 5 19 1 1.840 1 1 1 H76 bmse000477 5 19 1 1.840 1 1 1 H79 bmse000477 5 19 1 1.840 1 1 1 H77 bmse000477 5 19 1 1.840 1 1 1 H68 bmse000477 5 19 1 1.840 1 1 1 H69 bmse000477 5 19 1 1.840 1 1 1 H60 bmse000477 5 19 1 1.840 1 1 1 H61 bmse000477 5 19 1 1.840 1 1 1 H64 bmse000477 5 19 1 1.840 1 1 1 H65 bmse000477 5 19 1 1.840 1 1 1 H58 bmse000477 5 19 1 1.840 1 1 1 H59 bmse000477 5 19 1 1.840 1 1 1 H56 bmse000477 5 19 1 1.840 1 1 1 H57 bmse000477 5 19 1 1.840 1 1 1 H73 bmse000477 5 19 1 1.840 1 1 1 H66 bmse000477 5 19 1 1.840 1 1 1 H67 bmse000477 5 19 1 1.840 1 1 1 H51 bmse000477 5 19 1 1.840 1 1 1 H52 bmse000477 5 19 1 1.840 1 1 1 H62 bmse000477 5 19 1 1.840 1 1 1 H63 bmse000477 5 19 1 1.840 1 1 1 H53 bmse000477 5 19 1 1.840 1 1 1 H54 bmse000477 5 19 1 1.840 1 1 1 H74 bmse000477 5 19 1 1.840 1 1 1 H72 bmse000477 5 19 1 1.840 1 1 1 H49 bmse000477 5 19 1 1.840 1 1 1 H50 bmse000477 5 19 2 28.150 1 1 1 C17 bmse000477 5 19 2 28.150 1 1 1 C13 bmse000477 5 19 2 28.150 1 1 1 C15 bmse000477 5 19 2 28.150 1 1 1 C12 bmse000477 5 19 2 28.150 1 1 1 C11 bmse000477 5 19 2 28.150 1 1 1 C16 bmse000477 5 19 2 28.150 1 1 1 C8 bmse000477 5 19 2 28.150 1 1 1 C14 bmse000477 5 19 2 28.150 1 1 1 C9 bmse000477 5 19 2 28.150 1 1 1 C7 bmse000477 5 20 1 1.253 1 1 1 H78 bmse000477 5 20 1 1.253 1 1 1 H76 bmse000477 5 20 1 1.253 1 1 1 H79 bmse000477 5 20 1 1.253 1 1 1 H77 bmse000477 5 20 1 1.253 1 1 1 H68 bmse000477 5 20 1 1.253 1 1 1 H69 bmse000477 5 20 1 1.253 1 1 1 H60 bmse000477 5 20 1 1.253 1 1 1 H61 bmse000477 5 20 1 1.253 1 1 1 H64 bmse000477 5 20 1 1.253 1 1 1 H65 bmse000477 5 20 1 1.253 1 1 1 H58 bmse000477 5 20 1 1.253 1 1 1 H59 bmse000477 5 20 1 1.253 1 1 1 H56 bmse000477 5 20 1 1.253 1 1 1 H57 bmse000477 5 20 1 1.253 1 1 1 H73 bmse000477 5 20 1 1.253 1 1 1 H66 bmse000477 5 20 1 1.253 1 1 1 H67 bmse000477 5 20 1 1.253 1 1 1 H51 bmse000477 5 20 1 1.253 1 1 1 H52 bmse000477 5 20 1 1.253 1 1 1 H62 bmse000477 5 20 1 1.253 1 1 1 H63 bmse000477 5 20 1 1.253 1 1 1 H53 bmse000477 5 20 1 1.253 1 1 1 H54 bmse000477 5 20 1 1.253 1 1 1 H74 bmse000477 5 20 1 1.253 1 1 1 H72 bmse000477 5 20 1 1.253 1 1 1 H49 bmse000477 5 20 1 1.253 1 1 1 H50 bmse000477 5 20 2 28.184 1 1 1 C17 bmse000477 5 20 2 28.184 1 1 1 C13 bmse000477 5 20 2 28.184 1 1 1 C15 bmse000477 5 20 2 28.184 1 1 1 C12 bmse000477 5 20 2 28.184 1 1 1 C11 bmse000477 5 20 2 28.184 1 1 1 C16 bmse000477 5 20 2 28.184 1 1 1 C8 bmse000477 5 20 2 28.184 1 1 1 C14 bmse000477 5 20 2 28.184 1 1 1 C9 bmse000477 5 20 2 28.184 1 1 1 C7 bmse000477 5 21 1 1.158 1 1 1 H78 bmse000477 5 21 1 1.158 1 1 1 H76 bmse000477 5 21 1 1.158 1 1 1 H79 bmse000477 5 21 1 1.158 1 1 1 H77 bmse000477 5 21 1 1.158 1 1 1 H68 bmse000477 5 21 1 1.158 1 1 1 H69 bmse000477 5 21 1 1.158 1 1 1 H60 bmse000477 5 21 1 1.158 1 1 1 H61 bmse000477 5 21 1 1.158 1 1 1 H64 bmse000477 5 21 1 1.158 1 1 1 H65 bmse000477 5 21 1 1.158 1 1 1 H58 bmse000477 5 21 1 1.158 1 1 1 H59 bmse000477 5 21 1 1.158 1 1 1 H56 bmse000477 5 21 1 1.158 1 1 1 H57 bmse000477 5 21 1 1.158 1 1 1 H73 bmse000477 5 21 1 1.158 1 1 1 H66 bmse000477 5 21 1 1.158 1 1 1 H67 bmse000477 5 21 1 1.158 1 1 1 H51 bmse000477 5 21 1 1.158 1 1 1 H52 bmse000477 5 21 1 1.158 1 1 1 H62 bmse000477 5 21 1 1.158 1 1 1 H63 bmse000477 5 21 1 1.158 1 1 1 H53 bmse000477 5 21 1 1.158 1 1 1 H54 bmse000477 5 21 1 1.158 1 1 1 H74 bmse000477 5 21 1 1.158 1 1 1 H72 bmse000477 5 21 1 1.158 1 1 1 H49 bmse000477 5 21 1 1.158 1 1 1 H50 bmse000477 5 21 2 25.527 1 1 1 C17 bmse000477 5 21 2 25.527 1 1 1 C13 bmse000477 5 21 2 25.527 1 1 1 C15 bmse000477 5 21 2 25.527 1 1 1 C12 bmse000477 5 21 2 25.527 1 1 1 C11 bmse000477 5 21 2 25.527 1 1 1 C16 bmse000477 5 21 2 25.527 1 1 1 C8 bmse000477 5 21 2 25.527 1 1 1 C14 bmse000477 5 21 2 25.527 1 1 1 C9 bmse000477 5 21 2 25.527 1 1 1 C7 bmse000477 5 22 1 1.574 1 1 1 H78 bmse000477 5 22 1 1.574 1 1 1 H76 bmse000477 5 22 1 1.574 1 1 1 H79 bmse000477 5 22 1 1.574 1 1 1 H77 bmse000477 5 22 1 1.574 1 1 1 H68 bmse000477 5 22 1 1.574 1 1 1 H69 bmse000477 5 22 1 1.574 1 1 1 H60 bmse000477 5 22 1 1.574 1 1 1 H61 bmse000477 5 22 1 1.574 1 1 1 H64 bmse000477 5 22 1 1.574 1 1 1 H65 bmse000477 5 22 1 1.574 1 1 1 H58 bmse000477 5 22 1 1.574 1 1 1 H59 bmse000477 5 22 1 1.574 1 1 1 H56 bmse000477 5 22 1 1.574 1 1 1 H57 bmse000477 5 22 1 1.574 1 1 1 H73 bmse000477 5 22 1 1.574 1 1 1 H66 bmse000477 5 22 1 1.574 1 1 1 H67 bmse000477 5 22 1 1.574 1 1 1 H51 bmse000477 5 22 1 1.574 1 1 1 H52 bmse000477 5 22 1 1.574 1 1 1 H62 bmse000477 5 22 1 1.574 1 1 1 H63 bmse000477 5 22 1 1.574 1 1 1 H53 bmse000477 5 22 1 1.574 1 1 1 H54 bmse000477 5 22 1 1.574 1 1 1 H74 bmse000477 5 22 1 1.574 1 1 1 H72 bmse000477 5 22 1 1.574 1 1 1 H49 bmse000477 5 22 1 1.574 1 1 1 H50 bmse000477 5 22 2 24.107 1 1 1 C17 bmse000477 5 22 2 24.107 1 1 1 C13 bmse000477 5 22 2 24.107 1 1 1 C15 bmse000477 5 22 2 24.107 1 1 1 C12 bmse000477 5 22 2 24.107 1 1 1 C11 bmse000477 5 22 2 24.107 1 1 1 C16 bmse000477 5 22 2 24.107 1 1 1 C8 bmse000477 5 22 2 24.107 1 1 1 C14 bmse000477 5 22 2 24.107 1 1 1 C9 bmse000477 5 22 2 24.107 1 1 1 C7 bmse000477 5 23 1 1.068 1 1 1 H78 bmse000477 5 23 1 1.068 1 1 1 H76 bmse000477 5 23 1 1.068 1 1 1 H79 bmse000477 5 23 1 1.068 1 1 1 H77 bmse000477 5 23 1 1.068 1 1 1 H68 bmse000477 5 23 1 1.068 1 1 1 H69 bmse000477 5 23 1 1.068 1 1 1 H60 bmse000477 5 23 1 1.068 1 1 1 H61 bmse000477 5 23 1 1.068 1 1 1 H64 bmse000477 5 23 1 1.068 1 1 1 H65 bmse000477 5 23 1 1.068 1 1 1 H58 bmse000477 5 23 1 1.068 1 1 1 H59 bmse000477 5 23 1 1.068 1 1 1 H56 bmse000477 5 23 1 1.068 1 1 1 H57 bmse000477 5 23 1 1.068 1 1 1 H73 bmse000477 5 23 1 1.068 1 1 1 H66 bmse000477 5 23 1 1.068 1 1 1 H67 bmse000477 5 23 1 1.068 1 1 1 H51 bmse000477 5 23 1 1.068 1 1 1 H52 bmse000477 5 23 1 1.068 1 1 1 H62 bmse000477 5 23 1 1.068 1 1 1 H63 bmse000477 5 23 1 1.068 1 1 1 H53 bmse000477 5 23 1 1.068 1 1 1 H54 bmse000477 5 23 1 1.068 1 1 1 H74 bmse000477 5 23 1 1.068 1 1 1 H72 bmse000477 5 23 1 1.068 1 1 1 H49 bmse000477 5 23 1 1.068 1 1 1 H50 bmse000477 5 23 2 24.084 1 1 1 C17 bmse000477 5 23 2 24.084 1 1 1 C13 bmse000477 5 23 2 24.084 1 1 1 C15 bmse000477 5 23 2 24.084 1 1 1 C12 bmse000477 5 23 2 24.084 1 1 1 C11 bmse000477 5 23 2 24.084 1 1 1 C16 bmse000477 5 23 2 24.084 1 1 1 C8 bmse000477 5 23 2 24.084 1 1 1 C14 bmse000477 5 23 2 24.084 1 1 1 C9 bmse000477 5 23 2 24.084 1 1 1 C7 bmse000477 5 24 1 1.250 1 1 1 H78 bmse000477 5 24 1 1.250 1 1 1 H76 bmse000477 5 24 1 1.250 1 1 1 H79 bmse000477 5 24 1 1.250 1 1 1 H77 bmse000477 5 24 1 1.250 1 1 1 H68 bmse000477 5 24 1 1.250 1 1 1 H69 bmse000477 5 24 1 1.250 1 1 1 H60 bmse000477 5 24 1 1.250 1 1 1 H61 bmse000477 5 24 1 1.250 1 1 1 H64 bmse000477 5 24 1 1.250 1 1 1 H65 bmse000477 5 24 1 1.250 1 1 1 H58 bmse000477 5 24 1 1.250 1 1 1 H59 bmse000477 5 24 1 1.250 1 1 1 H56 bmse000477 5 24 1 1.250 1 1 1 H57 bmse000477 5 24 1 1.250 1 1 1 H73 bmse000477 5 24 1 1.250 1 1 1 H66 bmse000477 5 24 1 1.250 1 1 1 H67 bmse000477 5 24 1 1.250 1 1 1 H51 bmse000477 5 24 1 1.250 1 1 1 H52 bmse000477 5 24 1 1.250 1 1 1 H62 bmse000477 5 24 1 1.250 1 1 1 H63 bmse000477 5 24 1 1.250 1 1 1 H53 bmse000477 5 24 1 1.250 1 1 1 H54 bmse000477 5 24 1 1.250 1 1 1 H74 bmse000477 5 24 1 1.250 1 1 1 H72 bmse000477 5 24 1 1.250 1 1 1 H49 bmse000477 5 24 1 1.250 1 1 1 H50 bmse000477 5 24 2 22.701 1 1 1 C17 bmse000477 5 24 2 22.701 1 1 1 C13 bmse000477 5 24 2 22.701 1 1 1 C15 bmse000477 5 24 2 22.701 1 1 1 C12 bmse000477 5 24 2 22.701 1 1 1 C11 bmse000477 5 24 2 22.701 1 1 1 C16 bmse000477 5 24 2 22.701 1 1 1 C8 bmse000477 5 24 2 22.701 1 1 1 C14 bmse000477 5 24 2 22.701 1 1 1 C9 bmse000477 5 24 2 22.701 1 1 1 C7 bmse000477 5 25 1 1.477 1 1 1 H78 bmse000477 5 25 1 1.477 1 1 1 H76 bmse000477 5 25 1 1.477 1 1 1 H79 bmse000477 5 25 1 1.477 1 1 1 H77 bmse000477 5 25 1 1.477 1 1 1 H68 bmse000477 5 25 1 1.477 1 1 1 H69 bmse000477 5 25 1 1.477 1 1 1 H60 bmse000477 5 25 1 1.477 1 1 1 H61 bmse000477 5 25 1 1.477 1 1 1 H64 bmse000477 5 25 1 1.477 1 1 1 H65 bmse000477 5 25 1 1.477 1 1 1 H58 bmse000477 5 25 1 1.477 1 1 1 H59 bmse000477 5 25 1 1.477 1 1 1 H56 bmse000477 5 25 1 1.477 1 1 1 H57 bmse000477 5 25 1 1.477 1 1 1 H73 bmse000477 5 25 1 1.477 1 1 1 H66 bmse000477 5 25 1 1.477 1 1 1 H67 bmse000477 5 25 1 1.477 1 1 1 H51 bmse000477 5 25 1 1.477 1 1 1 H52 bmse000477 5 25 1 1.477 1 1 1 H62 bmse000477 5 25 1 1.477 1 1 1 H63 bmse000477 5 25 1 1.477 1 1 1 H53 bmse000477 5 25 1 1.477 1 1 1 H54 bmse000477 5 25 1 1.477 1 1 1 H74 bmse000477 5 25 1 1.477 1 1 1 H72 bmse000477 5 25 1 1.477 1 1 1 H49 bmse000477 5 25 1 1.477 1 1 1 H50 bmse000477 5 25 2 20.623 1 1 1 C17 bmse000477 5 25 2 20.623 1 1 1 C13 bmse000477 5 25 2 20.623 1 1 1 C15 bmse000477 5 25 2 20.623 1 1 1 C12 bmse000477 5 25 2 20.623 1 1 1 C11 bmse000477 5 25 2 20.623 1 1 1 C16 bmse000477 5 25 2 20.623 1 1 1 C8 bmse000477 5 25 2 20.623 1 1 1 C14 bmse000477 5 25 2 20.623 1 1 1 C9 bmse000477 5 25 2 20.623 1 1 1 C7 bmse000477 5 26 1 0.834 1 1 1 H78 bmse000477 5 26 1 0.834 1 1 1 H76 bmse000477 5 26 1 0.834 1 1 1 H79 bmse000477 5 26 1 0.834 1 1 1 H77 bmse000477 5 26 1 0.834 1 1 1 H73 bmse000477 5 26 1 0.834 1 1 1 H46 bmse000477 5 26 1 0.834 1 1 1 H47 bmse000477 5 26 1 0.834 1 1 1 H48 bmse000477 5 26 1 0.834 1 1 1 H45 bmse000477 5 26 1 0.834 1 1 1 H43 bmse000477 5 26 1 0.834 1 1 1 H44 bmse000477 5 26 1 0.834 1 1 1 H42 bmse000477 5 26 1 0.834 1 1 1 H41 bmse000477 5 26 1 0.834 1 1 1 H40 bmse000477 5 26 1 0.834 1 1 1 H74 bmse000477 5 26 1 0.834 1 1 1 H72 bmse000477 5 26 1 0.834 1 1 1 H34 bmse000477 5 26 1 0.834 1 1 1 H35 bmse000477 5 26 1 0.834 1 1 1 H36 bmse000477 5 26 1 0.834 1 1 1 H38 bmse000477 5 26 1 0.834 1 1 1 H39 bmse000477 5 26 1 0.834 1 1 1 H37 bmse000477 5 26 1 0.834 1 1 1 H32 bmse000477 5 26 1 0.834 1 1 1 H31 bmse000477 5 26 1 0.834 1 1 1 H33 bmse000477 5 26 2 19.352 1 1 1 C4 bmse000477 5 26 2 19.352 1 1 1 C2 bmse000477 5 26 2 19.352 1 1 1 C3 bmse000477 5 27 1 1.007 1 1 1 H78 bmse000477 5 27 1 1.007 1 1 1 H76 bmse000477 5 27 1 1.007 1 1 1 H79 bmse000477 5 27 1 1.007 1 1 1 H77 bmse000477 5 27 1 1.007 1 1 1 H73 bmse000477 5 27 1 1.007 1 1 1 H46 bmse000477 5 27 1 1.007 1 1 1 H47 bmse000477 5 27 1 1.007 1 1 1 H48 bmse000477 5 27 1 1.007 1 1 1 H45 bmse000477 5 27 1 1.007 1 1 1 H43 bmse000477 5 27 1 1.007 1 1 1 H44 bmse000477 5 27 1 1.007 1 1 1 H42 bmse000477 5 27 1 1.007 1 1 1 H41 bmse000477 5 27 1 1.007 1 1 1 H40 bmse000477 5 27 1 1.007 1 1 1 H74 bmse000477 5 27 1 1.007 1 1 1 H72 bmse000477 5 27 1 1.007 1 1 1 H34 bmse000477 5 27 1 1.007 1 1 1 H35 bmse000477 5 27 1 1.007 1 1 1 H36 bmse000477 5 27 1 1.007 1 1 1 H38 bmse000477 5 27 1 1.007 1 1 1 H39 bmse000477 5 27 1 1.007 1 1 1 H37 bmse000477 5 27 1 1.007 1 1 1 H32 bmse000477 5 27 1 1.007 1 1 1 H31 bmse000477 5 27 1 1.007 1 1 1 H33 bmse000477 5 27 2 19.186 1 1 1 C6 bmse000477 5 27 2 19.186 1 1 1 C5 bmse000477 5 28 1 0.922 1 1 1 H78 bmse000477 5 28 1 0.922 1 1 1 H76 bmse000477 5 28 1 0.922 1 1 1 H79 bmse000477 5 28 1 0.922 1 1 1 H77 bmse000477 5 28 1 0.922 1 1 1 H73 bmse000477 5 28 1 0.922 1 1 1 H46 bmse000477 5 28 1 0.922 1 1 1 H47 bmse000477 5 28 1 0.922 1 1 1 H48 bmse000477 5 28 1 0.922 1 1 1 H45 bmse000477 5 28 1 0.922 1 1 1 H43 bmse000477 5 28 1 0.922 1 1 1 H44 bmse000477 5 28 1 0.922 1 1 1 H42 bmse000477 5 28 1 0.922 1 1 1 H41 bmse000477 5 28 1 0.922 1 1 1 H40 bmse000477 5 28 1 0.922 1 1 1 H74 bmse000477 5 28 1 0.922 1 1 1 H72 bmse000477 5 28 1 0.922 1 1 1 H34 bmse000477 5 28 1 0.922 1 1 1 H35 bmse000477 5 28 1 0.922 1 1 1 H36 bmse000477 5 28 1 0.922 1 1 1 H38 bmse000477 5 28 1 0.922 1 1 1 H39 bmse000477 5 28 1 0.922 1 1 1 H37 bmse000477 5 28 1 0.922 1 1 1 H32 bmse000477 5 28 1 0.922 1 1 1 H31 bmse000477 5 28 1 0.922 1 1 1 H33 bmse000477 5 28 2 18.509 1 1 1 C4 bmse000477 5 28 2 18.509 1 1 1 C2 bmse000477 5 28 2 18.509 1 1 1 C3 bmse000477 5 29 1 0.813 1 1 1 H78 bmse000477 5 29 1 0.813 1 1 1 H76 bmse000477 5 29 1 0.813 1 1 1 H79 bmse000477 5 29 1 0.813 1 1 1 H77 bmse000477 5 29 1 0.813 1 1 1 H73 bmse000477 5 29 1 0.813 1 1 1 H46 bmse000477 5 29 1 0.813 1 1 1 H47 bmse000477 5 29 1 0.813 1 1 1 H48 bmse000477 5 29 1 0.813 1 1 1 H45 bmse000477 5 29 1 0.813 1 1 1 H43 bmse000477 5 29 1 0.813 1 1 1 H44 bmse000477 5 29 1 0.813 1 1 1 H42 bmse000477 5 29 1 0.813 1 1 1 H41 bmse000477 5 29 1 0.813 1 1 1 H40 bmse000477 5 29 1 0.813 1 1 1 H74 bmse000477 5 29 1 0.813 1 1 1 H72 bmse000477 5 29 1 0.813 1 1 1 H34 bmse000477 5 29 1 0.813 1 1 1 H35 bmse000477 5 29 1 0.813 1 1 1 H36 bmse000477 5 29 1 0.813 1 1 1 H38 bmse000477 5 29 1 0.813 1 1 1 H39 bmse000477 5 29 1 0.813 1 1 1 H37 bmse000477 5 29 1 0.813 1 1 1 H32 bmse000477 5 29 1 0.813 1 1 1 H31 bmse000477 5 29 1 0.813 1 1 1 H33 bmse000477 5 29 2 18.509 1 1 1 C4 bmse000477 5 29 2 18.509 1 1 1 C2 bmse000477 5 29 2 18.509 1 1 1 C3 bmse000477 5 30 1 0.845 1 1 1 H78 bmse000477 5 30 1 0.845 1 1 1 H76 bmse000477 5 30 1 0.845 1 1 1 H79 bmse000477 5 30 1 0.845 1 1 1 H77 bmse000477 5 30 1 0.845 1 1 1 H73 bmse000477 5 30 1 0.845 1 1 1 H46 bmse000477 5 30 1 0.845 1 1 1 H47 bmse000477 5 30 1 0.845 1 1 1 H48 bmse000477 5 30 1 0.845 1 1 1 H45 bmse000477 5 30 1 0.845 1 1 1 H43 bmse000477 5 30 1 0.845 1 1 1 H44 bmse000477 5 30 1 0.845 1 1 1 H42 bmse000477 5 30 1 0.845 1 1 1 H41 bmse000477 5 30 1 0.845 1 1 1 H40 bmse000477 5 30 1 0.845 1 1 1 H74 bmse000477 5 30 1 0.845 1 1 1 H72 bmse000477 5 30 1 0.845 1 1 1 H34 bmse000477 5 30 1 0.845 1 1 1 H35 bmse000477 5 30 1 0.845 1 1 1 H36 bmse000477 5 30 1 0.845 1 1 1 H38 bmse000477 5 30 1 0.845 1 1 1 H39 bmse000477 5 30 1 0.845 1 1 1 H37 bmse000477 5 30 1 0.845 1 1 1 H32 bmse000477 5 30 1 0.845 1 1 1 H31 bmse000477 5 30 1 0.845 1 1 1 H33 bmse000477 5 30 2 11.569 1 1 1 C1 bmse000477 5 31 1 0.679 1 1 1 H78 bmse000477 5 31 1 0.679 1 1 1 H76 bmse000477 5 31 1 0.679 1 1 1 H79 bmse000477 5 31 1 0.679 1 1 1 H77 bmse000477 5 31 1 0.679 1 1 1 H73 bmse000477 5 31 1 0.679 1 1 1 H46 bmse000477 5 31 1 0.679 1 1 1 H47 bmse000477 5 31 1 0.679 1 1 1 H48 bmse000477 5 31 1 0.679 1 1 1 H45 bmse000477 5 31 1 0.679 1 1 1 H43 bmse000477 5 31 1 0.679 1 1 1 H44 bmse000477 5 31 1 0.679 1 1 1 H42 bmse000477 5 31 1 0.679 1 1 1 H41 bmse000477 5 31 1 0.679 1 1 1 H40 bmse000477 5 31 1 0.679 1 1 1 H74 bmse000477 5 31 1 0.679 1 1 1 H72 bmse000477 5 31 1 0.679 1 1 1 H34 bmse000477 5 31 1 0.679 1 1 1 H35 bmse000477 5 31 1 0.679 1 1 1 H36 bmse000477 5 31 1 0.679 1 1 1 H38 bmse000477 5 31 1 0.679 1 1 1 H39 bmse000477 5 31 1 0.679 1 1 1 H37 bmse000477 5 31 1 0.679 1 1 1 H32 bmse000477 5 31 1 0.679 1 1 1 H31 bmse000477 5 31 1 0.679 1 1 1 H33 bmse000477 5 31 2 11.543 1 1 1 C6 bmse000477 5 31 2 11.543 1 1 1 C2 bmse000477 5 stop_ save_