data_bmse000544 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000544 _Entry.Title cholesteryl_palmitate _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _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/BMSE000544 _Entry.BMRB_internal_directory_name cholesteryl_palmitate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000544 2 Mark Anderson E. bmse000544 3 John Markley L. bmse000544 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 bmse000544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 bmse000544 '1H chemical shifts' 76 bmse000544 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 . . 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000544 2 . . 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000544 3 . . 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000544 4 . . 2009-06-18 2008-12-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000544 5 . . 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000544 6 . . 2010-02-17 2008-12-11 update Author 'updated peak lists and data because of new referencing' bmse000544 7 . . 2010-11-11 2008-12-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000544 8 . . 2010-11-11 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000544 9 . . 2011-03-04 2008-12-11 update BMRB 'Fixed peak list ID issue' bmse000544 10 . . 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000544 11 . . 2011-04-11 2008-12-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000544 12 . . 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000544 13 . . 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000544 14 . . 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000544 15 . . 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165325 to database loop' bmse000544 16 . . 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000544 17 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000544 18 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000544 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000544 _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. bmse000544 1 2 T. Barrett T. ? bmse000544 1 3 D. Benson D. A. bmse000544 1 4 S. Bryant S. H. bmse000544 1 5 K. Canese K. ? bmse000544 1 6 V. Chetvenin V. ? bmse000544 1 7 D. Church D. M. bmse000544 1 8 M. DiCuccio M. ? bmse000544 1 9 R. Edgar R. ? bmse000544 1 10 S. Federhen S. ? bmse000544 1 11 L. Geer L. Y. bmse000544 1 12 W. Helmberg W. ? bmse000544 1 13 Y. Kapustin Y. ? bmse000544 1 14 D. Kenton D. L. bmse000544 1 15 O. Khovayko O. ? bmse000544 1 16 D. Lipman D. J. bmse000544 1 17 T. Madden T. L. bmse000544 1 18 D. Maglott D. R. bmse000544 1 19 J. Ostell J. ? bmse000544 1 20 K. Pruitt K. D. bmse000544 1 21 G. Schuler G. D. bmse000544 1 22 L. Schriml L. M. bmse000544 1 23 E. Sequeira E. ? bmse000544 1 24 S. Sherry S. T. bmse000544 1 25 K. Sirotkin K. ? bmse000544 1 26 A. Souvorov A. ? bmse000544 1 27 G. Starchenko G. ? bmse000544 1 28 T. Suzek T. O. bmse000544 1 29 R. Tatusov R. ? bmse000544 1 30 T. Tatusova T. A. bmse000544 1 31 L. Bagner L. ? bmse000544 1 32 E. Yaschenko E. ? bmse000544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000544 _Assembly.ID 1 _Assembly.Name 'cholesteryl palmitate' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 cholesteryl-palmitate 1 $cholesteryl-palmitate yes native no no bmse000544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cholesteryl-palmitate _Entity.Sf_category entity _Entity.Sf_framecode cholesteryl-palmitate _Entity.Entry_ID bmse000544 _Entity.ID 1 _Entity.Name cholesteryl-palmitate _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 bmse000544 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 bmse000544 _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 $cholesteryl-palmitate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000544 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 bmse000544 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cholesteryl-palmitate 'chemical synthesis' bmse000544 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 bmse000544 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'cholesteryl palmitate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000544 _Chem_comp.InChI_code InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C43 H76 O2' _Chem_comp.Formula_weight 625.06234 _Chem_comp.Formula_mono_iso_wt_nat 624.5845316838 _Chem_comp.Formula_mono_iso_wt_13C 667.7287897092 _Chem_comp.Formula_mono_iso_wt_15N 624.5845316838 _Chem_comp.Formula_mono_iso_wt_13C_15N 667.7287897092 _Chem_comp.Image_file_name bmse000544.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000544.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'cholest-5-en-3beta-yl hexadecanoate' synonym bmse000544 1 'cholesterol palmitate' synonym bmse000544 1 '(3beta)-cholest-5-en-3-yl hexadecanoate' synonym bmse000544 1 'cholesteryl hexadecanoate' synonym bmse000544 1 'Hexadecanoic acid, cholesteryl ester' synonym bmse000544 1 'Cholesterol, palmitate' synonym bmse000544 1 'Cholesterol palmitate' synonym bmse000544 1 'Cholesteryl hexadecanoate' synonym bmse000544 1 'Cholesteryl palmitate' synonym bmse000544 1 '(3beta)-cholest-5-en-3-ol hexadecanoate' synonym bmse000544 1 '16:0 Cholesteryl ester' synonym bmse000544 1 'hexadecanoic acid, cholesteryl ester' synonym bmse000544 1 '5-Cholestene 3-palmitate' synonym bmse000544 1 'Cholest-5-en-3-ol (3.beta.)-, hexadecanoate' synonym bmse000544 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/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 ; INCHI na na bmse000544 1 InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 INCHI ALATIS 3.003 bmse000544 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate ; PUBCHEM_IUPAC_NAME bmse000544 1 ; palmitic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000544 1 ; [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000544 1 ; hexadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester ; PUBCHEM_IUPAC_CAS_NAME bmse000544 1 ; [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000544 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C bmse000544 1 isomeric CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C bmse000544 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 O45 O 15.8563 -3.6598 1 bmse000544 1 O44 O 14.9961 -2.1564 2 bmse000544 1 C43 C 21.2494 -0.6074 3 bmse000544 1 C39 C 21.2494 -1.6074 4 bmse000544 1 C37 C 20.3834 -2.1074 5 bmse000544 1 C40 C 19.5173 -1.6074 6 bmse000544 1 C38 C 22.1956 -0.3027 7 bmse000544 1 C31 C 20.3834 -0.1074 8 bmse000544 1 C42 C 18.6073 -2.1143 9 bmse000544 1 C27 C 22.1956 -1.9122 10 bmse000544 1 C29 C 19.5173 -0.6074 11 bmse000544 1 C26 C 22.7792 -1.1074 12 bmse000544 1 C25 C 20.3994 -3.1489 13 bmse000544 1 C34 C 22.5063 0.6478 14 bmse000544 1 C6 C 21.2494 0.3926 15 bmse000544 1 C35 C 18.5993 -3.1559 16 bmse000544 1 C30 C 17.6805 -1.5502 17 bmse000544 1 C24 C 19.5014 -3.6767 18 bmse000544 1 C5 C 18.6150 -1.1143 19 bmse000544 1 C32 C 17.6639 -3.7056 20 bmse000544 1 C28 C 16.7326 -2.0781 21 bmse000544 1 C22 C 23.4848 0.8540 22 bmse000544 1 C36 C 16.7242 -3.1631 23 bmse000544 1 C4 C 21.8384 1.3921 24 bmse000544 1 C20 C 23.7954 1.8046 25 bmse000544 1 C21 C 24.7739 2.0108 26 bmse000544 1 C33 C 25.0846 2.9613 27 bmse000544 1 C41 C 14.9922 -3.1564 28 bmse000544 1 C23 C 14.1243 -3.6531 29 bmse000544 1 C2 C 26.0631 3.1675 30 bmse000544 1 C3 C 24.4168 3.7056 31 bmse000544 1 C19 C 13.2602 -3.1498 32 bmse000544 1 C18 C 12.3922 -3.6464 33 bmse000544 1 C17 C 11.5281 -3.1431 34 bmse000544 1 C16 C 10.6602 -3.6397 35 bmse000544 1 C15 C 9.7961 -3.1364 36 bmse000544 1 C14 C 8.9282 -3.6331 37 bmse000544 1 C13 C 8.0641 -3.1297 38 bmse000544 1 C12 C 7.1961 -3.6264 39 bmse000544 1 C11 C 6.3320 -3.1230 40 bmse000544 1 C10 C 5.4641 -3.6197 41 bmse000544 1 C9 C 4.6000 -3.1164 42 bmse000544 1 C8 C 3.7320 -3.6130 43 bmse000544 1 C7 C 2.8679 -3.1097 44 bmse000544 1 C1 C 2.0000 -3.6064 45 bmse000544 1 H120 H 21.3340 -2.4029 46 bmse000544 1 H118 H 21.0792 -2.5021 47 bmse000544 1 H121 H 20.2102 -1.2074 48 bmse000544 1 H119 H 22.9859 -0.1786 49 bmse000544 1 H111 H 20.7819 0.3675 50 bmse000544 1 H112 H 19.9848 0.3675 51 bmse000544 1 H103 H 22.7330 -2.2214 52 bmse000544 1 H104 H 21.9446 -2.4791 53 bmse000544 1 H107 H 18.9068 -0.7151 54 bmse000544 1 H108 H 19.3053 -0.0248 55 bmse000544 1 H101 H 23.2401 -0.6927 56 bmse000544 1 H102 H 23.2401 -1.5222 57 bmse000544 1 H99 H 21.0086 -3.0334 58 bmse000544 1 H100 H 20.6175 -3.7293 59 bmse000544 1 H116 H 21.8996 0.5200 60 bmse000544 1 H61 H 20.6294 0.3926 61 bmse000544 1 H62 H 21.2494 1.0126 62 bmse000544 1 H63 H 21.8694 0.3926 63 bmse000544 1 H109 H 18.0887 -1.0835 64 bmse000544 1 H110 H 17.2906 -1.0682 65 bmse000544 1 H98 H 19.5038 -4.2967 66 bmse000544 1 H58 H 17.9951 -1.1095 67 bmse000544 1 H60 H 18.6198 -0.4943 68 bmse000544 1 H59 H 19.2350 -1.1191 69 bmse000544 1 H113 H 17.2666 -4.1816 70 bmse000544 1 H114 H 18.0648 -4.1785 71 bmse000544 1 H105 H 16.5281 -1.4929 72 bmse000544 1 H106 H 16.1210 -2.1795 73 bmse000544 1 H94 H 24.0986 0.7667 74 bmse000544 1 H95 H 23.5053 0.2344 75 bmse000544 1 H117 H 16.1891 -2.8500 76 bmse000544 1 H55 H 21.3770 0.9781 77 bmse000544 1 H56 H 21.4244 1.8536 78 bmse000544 1 H57 H 22.2999 1.8062 79 bmse000544 1 H90 H 23.1816 1.8919 80 bmse000544 1 H91 H 23.7749 2.4242 81 bmse000544 1 H92 H 24.7945 1.3911 82 bmse000544 1 H93 H 25.3878 1.9234 83 bmse000544 1 H115 H 24.4779 2.8334 84 bmse000544 1 H96 H 13.7239 -4.1265 85 bmse000544 1 H97 H 14.5210 -4.1296 86 bmse000544 1 H51 H 26.1910 2.5608 87 bmse000544 1 H50 H 26.6698 3.2954 88 bmse000544 1 H49 H 25.9353 3.7742 89 bmse000544 1 H54 H 24.0027 4.1671 90 bmse000544 1 H53 H 24.8782 4.1197 91 bmse000544 1 H52 H 23.9553 3.2915 92 bmse000544 1 H88 H 12.8635 -2.6733 93 bmse000544 1 H89 H 13.6605 -2.6763 94 bmse000544 1 H86 H 11.9919 -4.1198 95 bmse000544 1 H87 H 12.7889 -4.1229 96 bmse000544 1 H84 H 11.1314 -2.6666 97 bmse000544 1 H85 H 11.9285 -2.6697 98 bmse000544 1 H82 H 11.0569 -4.1162 99 bmse000544 1 H83 H 10.2598 -4.1131 100 bmse000544 1 H80 H 10.1965 -2.6630 101 bmse000544 1 H81 H 9.3994 -2.6599 102 bmse000544 1 H78 H 8.5278 -4.1065 103 bmse000544 1 H79 H 9.3248 -4.1095 104 bmse000544 1 H76 H 8.4644 -2.6563 105 bmse000544 1 H77 H 7.6674 -2.6532 106 bmse000544 1 H74 H 7.5928 -4.1029 107 bmse000544 1 H75 H 6.7958 -4.0998 108 bmse000544 1 H72 H 6.7324 -2.6496 109 bmse000544 1 H73 H 5.9353 -2.6466 110 bmse000544 1 H70 H 5.0637 -4.0931 111 bmse000544 1 H71 H 5.8608 -4.0962 112 bmse000544 1 H68 H 5.0003 -2.6430 113 bmse000544 1 H69 H 4.2033 -2.6399 114 bmse000544 1 H66 H 3.3317 -4.0864 115 bmse000544 1 H67 H 4.1287 -4.0895 116 bmse000544 1 H64 H 3.2683 -2.6363 117 bmse000544 1 H65 H 2.4713 -2.6332 118 bmse000544 1 H46 H 1.6921 -3.0682 119 bmse000544 1 H47 H 1.4619 -3.9143 120 bmse000544 1 H48 H 2.3079 -4.1445 121 bmse000544 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O45 O1 BMRB bmse000544 1 O44 O2 BMRB bmse000544 1 C43 C3 BMRB bmse000544 1 C39 C4 BMRB bmse000544 1 C37 C5 BMRB bmse000544 1 C40 C6 BMRB bmse000544 1 C38 C7 BMRB bmse000544 1 C31 C8 BMRB bmse000544 1 C42 C9 BMRB bmse000544 1 C27 C10 BMRB bmse000544 1 C29 C11 BMRB bmse000544 1 C26 C12 BMRB bmse000544 1 C25 C13 BMRB bmse000544 1 C34 C14 BMRB bmse000544 1 C6 C15 BMRB bmse000544 1 C35 C16 BMRB bmse000544 1 C30 C17 BMRB bmse000544 1 C24 C18 BMRB bmse000544 1 C5 C19 BMRB bmse000544 1 C32 C20 BMRB bmse000544 1 C28 C21 BMRB bmse000544 1 C22 C22 BMRB bmse000544 1 C36 C23 BMRB bmse000544 1 C4 C24 BMRB bmse000544 1 C20 C25 BMRB bmse000544 1 C21 C26 BMRB bmse000544 1 C33 C27 BMRB bmse000544 1 C41 C28 BMRB bmse000544 1 C23 C29 BMRB bmse000544 1 C2 C30 BMRB bmse000544 1 C3 C31 BMRB bmse000544 1 C19 C32 BMRB bmse000544 1 C18 C33 BMRB bmse000544 1 C17 C34 BMRB bmse000544 1 C16 C35 BMRB bmse000544 1 C15 C36 BMRB bmse000544 1 C14 C37 BMRB bmse000544 1 C13 C38 BMRB bmse000544 1 C12 C39 BMRB bmse000544 1 C11 C40 BMRB bmse000544 1 C10 C41 BMRB bmse000544 1 C9 C42 BMRB bmse000544 1 C8 C43 BMRB bmse000544 1 C7 C44 BMRB bmse000544 1 C1 C45 BMRB bmse000544 1 H120 H46 BMRB bmse000544 1 H118 H47 BMRB bmse000544 1 H121 H48 BMRB bmse000544 1 H119 H49 BMRB bmse000544 1 H111 H50 BMRB bmse000544 1 H112 H51 BMRB bmse000544 1 H103 H52 BMRB bmse000544 1 H104 H53 BMRB bmse000544 1 H107 H54 BMRB bmse000544 1 H108 H55 BMRB bmse000544 1 H101 H56 BMRB bmse000544 1 H102 H57 BMRB bmse000544 1 H99 H58 BMRB bmse000544 1 H100 H59 BMRB bmse000544 1 H116 H60 BMRB bmse000544 1 H61 H61 BMRB bmse000544 1 H62 H62 BMRB bmse000544 1 H63 H63 BMRB bmse000544 1 H109 H64 BMRB bmse000544 1 H110 H65 BMRB bmse000544 1 H98 H66 BMRB bmse000544 1 H58 H67 BMRB bmse000544 1 H60 H68 BMRB bmse000544 1 H59 H69 BMRB bmse000544 1 H113 H70 BMRB bmse000544 1 H114 H71 BMRB bmse000544 1 H105 H72 BMRB bmse000544 1 H106 H73 BMRB bmse000544 1 H94 H74 BMRB bmse000544 1 H95 H75 BMRB bmse000544 1 H117 H76 BMRB bmse000544 1 H55 H77 BMRB bmse000544 1 H56 H78 BMRB bmse000544 1 H57 H79 BMRB bmse000544 1 H90 H80 BMRB bmse000544 1 H91 H81 BMRB bmse000544 1 H92 H82 BMRB bmse000544 1 H93 H83 BMRB bmse000544 1 H115 H84 BMRB bmse000544 1 H96 H85 BMRB bmse000544 1 H97 H86 BMRB bmse000544 1 H51 H87 BMRB bmse000544 1 H50 H88 BMRB bmse000544 1 H49 H89 BMRB bmse000544 1 H54 H90 BMRB bmse000544 1 H53 H91 BMRB bmse000544 1 H52 H92 BMRB bmse000544 1 H88 H93 BMRB bmse000544 1 H89 H94 BMRB bmse000544 1 H86 H95 BMRB bmse000544 1 H87 H96 BMRB bmse000544 1 H84 H97 BMRB bmse000544 1 H85 H98 BMRB bmse000544 1 H82 H99 BMRB bmse000544 1 H83 H100 BMRB bmse000544 1 H80 H101 BMRB bmse000544 1 H81 H102 BMRB bmse000544 1 H78 H103 BMRB bmse000544 1 H79 H104 BMRB bmse000544 1 H76 H105 BMRB bmse000544 1 H77 H106 BMRB bmse000544 1 H74 H107 BMRB bmse000544 1 H75 H108 BMRB bmse000544 1 H72 H109 BMRB bmse000544 1 H73 H110 BMRB bmse000544 1 H70 H111 BMRB bmse000544 1 H71 H112 BMRB bmse000544 1 H68 H113 BMRB bmse000544 1 H69 H114 BMRB bmse000544 1 H66 H115 BMRB bmse000544 1 H67 H116 BMRB bmse000544 1 H64 H117 BMRB bmse000544 1 H65 H118 BMRB bmse000544 1 H46 H119 BMRB bmse000544 1 H47 H120 BMRB bmse000544 1 H48 H121 BMRB bmse000544 1 O45 O45 ALATIS bmse000544 1 O44 O44 ALATIS bmse000544 1 C43 C43 ALATIS bmse000544 1 C39 C39 ALATIS bmse000544 1 C37 C37 ALATIS bmse000544 1 C40 C40 ALATIS bmse000544 1 C38 C38 ALATIS bmse000544 1 C31 C31 ALATIS bmse000544 1 C42 C42 ALATIS bmse000544 1 C27 C27 ALATIS bmse000544 1 C29 C29 ALATIS bmse000544 1 C26 C26 ALATIS bmse000544 1 C25 C25 ALATIS bmse000544 1 C34 C34 ALATIS bmse000544 1 C6 C6 ALATIS bmse000544 1 C35 C35 ALATIS bmse000544 1 C30 C30 ALATIS bmse000544 1 C24 C24 ALATIS bmse000544 1 C5 C5 ALATIS bmse000544 1 C32 C32 ALATIS bmse000544 1 C28 C28 ALATIS bmse000544 1 C22 C22 ALATIS bmse000544 1 C36 C36 ALATIS bmse000544 1 C4 C4 ALATIS bmse000544 1 C20 C20 ALATIS bmse000544 1 C21 C21 ALATIS bmse000544 1 C33 C33 ALATIS bmse000544 1 C41 C41 ALATIS bmse000544 1 C23 C23 ALATIS bmse000544 1 C2 C2 ALATIS bmse000544 1 C3 C3 ALATIS bmse000544 1 C19 C19 ALATIS bmse000544 1 C18 C18 ALATIS bmse000544 1 C17 C17 ALATIS bmse000544 1 C16 C16 ALATIS bmse000544 1 C15 C15 ALATIS bmse000544 1 C14 C14 ALATIS bmse000544 1 C13 C13 ALATIS bmse000544 1 C12 C12 ALATIS bmse000544 1 C11 C11 ALATIS bmse000544 1 C10 C10 ALATIS bmse000544 1 C9 C9 ALATIS bmse000544 1 C8 C8 ALATIS bmse000544 1 C7 C7 ALATIS bmse000544 1 C1 C1 ALATIS bmse000544 1 H120 H120 ALATIS bmse000544 1 H118 H118 ALATIS bmse000544 1 H121 H121 ALATIS bmse000544 1 H119 H119 ALATIS bmse000544 1 H111 H111 ALATIS bmse000544 1 H112 H112 ALATIS bmse000544 1 H103 H103 ALATIS bmse000544 1 H104 H104 ALATIS bmse000544 1 H107 H107 ALATIS bmse000544 1 H108 H108 ALATIS bmse000544 1 H101 H101 ALATIS bmse000544 1 H102 H102 ALATIS bmse000544 1 H99 H99 ALATIS bmse000544 1 H100 H100 ALATIS bmse000544 1 H116 H116 ALATIS bmse000544 1 H61 H61 ALATIS bmse000544 1 H62 H62 ALATIS bmse000544 1 H63 H63 ALATIS bmse000544 1 H109 H109 ALATIS bmse000544 1 H110 H110 ALATIS bmse000544 1 H98 H98 ALATIS bmse000544 1 H58 H58 ALATIS bmse000544 1 H60 H60 ALATIS bmse000544 1 H59 H59 ALATIS bmse000544 1 H113 H113 ALATIS bmse000544 1 H114 H114 ALATIS bmse000544 1 H105 H105 ALATIS bmse000544 1 H106 H106 ALATIS bmse000544 1 H94 H94 ALATIS bmse000544 1 H95 H95 ALATIS bmse000544 1 H117 H117 ALATIS bmse000544 1 H55 H55 ALATIS bmse000544 1 H56 H56 ALATIS bmse000544 1 H57 H57 ALATIS bmse000544 1 H90 H90 ALATIS bmse000544 1 H91 H91 ALATIS bmse000544 1 H92 H92 ALATIS bmse000544 1 H93 H93 ALATIS bmse000544 1 H115 H115 ALATIS bmse000544 1 H96 H96 ALATIS bmse000544 1 H97 H97 ALATIS bmse000544 1 H51 H51 ALATIS bmse000544 1 H50 H50 ALATIS bmse000544 1 H49 H49 ALATIS bmse000544 1 H54 H54 ALATIS bmse000544 1 H53 H53 ALATIS bmse000544 1 H52 H52 ALATIS bmse000544 1 H88 H88 ALATIS bmse000544 1 H89 H89 ALATIS bmse000544 1 H86 H86 ALATIS bmse000544 1 H87 H87 ALATIS bmse000544 1 H84 H84 ALATIS bmse000544 1 H85 H85 ALATIS bmse000544 1 H82 H82 ALATIS bmse000544 1 H83 H83 ALATIS bmse000544 1 H80 H80 ALATIS bmse000544 1 H81 H81 ALATIS bmse000544 1 H78 H78 ALATIS bmse000544 1 H79 H79 ALATIS bmse000544 1 H76 H76 ALATIS bmse000544 1 H77 H77 ALATIS bmse000544 1 H74 H74 ALATIS bmse000544 1 H75 H75 ALATIS bmse000544 1 H72 H72 ALATIS bmse000544 1 H73 H73 ALATIS bmse000544 1 H70 H70 ALATIS bmse000544 1 H71 H71 ALATIS bmse000544 1 H68 H68 ALATIS bmse000544 1 H69 H69 ALATIS bmse000544 1 H66 H66 ALATIS bmse000544 1 H67 H67 ALATIS bmse000544 1 H64 H64 ALATIS bmse000544 1 H65 H65 ALATIS bmse000544 1 H46 H46 ALATIS bmse000544 1 H47 H47 ALATIS bmse000544 1 H48 H48 ALATIS bmse000544 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 C36 O45 bmse000544 1 2 covalent SING O45 C41 bmse000544 1 3 covalent DOUB O44 C41 bmse000544 1 4 covalent SING C43 C39 bmse000544 1 5 covalent SING C43 C38 bmse000544 1 6 covalent SING C43 C31 bmse000544 1 7 covalent SING C43 C6 bmse000544 1 8 covalent SING C39 C37 bmse000544 1 9 covalent SING C39 C27 bmse000544 1 10 covalent SING C39 H120 bmse000544 1 11 covalent SING C37 C40 bmse000544 1 12 covalent SING C37 C25 bmse000544 1 13 covalent SING C37 H118 bmse000544 1 14 covalent SING C40 C42 bmse000544 1 15 covalent SING C40 C29 bmse000544 1 16 covalent SING C40 H121 bmse000544 1 17 covalent SING C38 C26 bmse000544 1 18 covalent SING C38 C34 bmse000544 1 19 covalent SING C38 H119 bmse000544 1 20 covalent SING C31 C29 bmse000544 1 21 covalent SING C31 H111 bmse000544 1 22 covalent SING C31 H112 bmse000544 1 23 covalent SING C42 C35 bmse000544 1 24 covalent SING C42 C30 bmse000544 1 25 covalent SING C42 C5 bmse000544 1 26 covalent SING C27 C26 bmse000544 1 27 covalent SING C27 H103 bmse000544 1 28 covalent SING C27 H104 bmse000544 1 29 covalent SING C29 H107 bmse000544 1 30 covalent SING C29 H108 bmse000544 1 31 covalent SING C26 H101 bmse000544 1 32 covalent SING C26 H102 bmse000544 1 33 covalent SING C25 C24 bmse000544 1 34 covalent SING C25 H99 bmse000544 1 35 covalent SING C25 H100 bmse000544 1 36 covalent SING C34 C22 bmse000544 1 37 covalent SING C34 C4 bmse000544 1 38 covalent SING C34 H116 bmse000544 1 39 covalent SING C6 H61 bmse000544 1 40 covalent SING C6 H62 bmse000544 1 41 covalent SING C6 H63 bmse000544 1 42 covalent DOUB C35 C24 bmse000544 1 43 covalent SING C35 C32 bmse000544 1 44 covalent SING C30 C28 bmse000544 1 45 covalent SING C30 H109 bmse000544 1 46 covalent SING C30 H110 bmse000544 1 47 covalent SING C24 H98 bmse000544 1 48 covalent SING C5 H58 bmse000544 1 49 covalent SING C5 H60 bmse000544 1 50 covalent SING C5 H59 bmse000544 1 51 covalent SING C32 C36 bmse000544 1 52 covalent SING C32 H113 bmse000544 1 53 covalent SING C32 H114 bmse000544 1 54 covalent SING C28 C36 bmse000544 1 55 covalent SING C28 H105 bmse000544 1 56 covalent SING C28 H106 bmse000544 1 57 covalent SING C22 C20 bmse000544 1 58 covalent SING C22 H94 bmse000544 1 59 covalent SING C22 H95 bmse000544 1 60 covalent SING C36 H117 bmse000544 1 61 covalent SING C4 H55 bmse000544 1 62 covalent SING C4 H56 bmse000544 1 63 covalent SING C4 H57 bmse000544 1 64 covalent SING C20 C21 bmse000544 1 65 covalent SING C20 H90 bmse000544 1 66 covalent SING C20 H91 bmse000544 1 67 covalent SING C21 C33 bmse000544 1 68 covalent SING C21 H92 bmse000544 1 69 covalent SING C21 H93 bmse000544 1 70 covalent SING C33 C2 bmse000544 1 71 covalent SING C33 C3 bmse000544 1 72 covalent SING C33 H115 bmse000544 1 73 covalent SING C41 C23 bmse000544 1 74 covalent SING C23 C19 bmse000544 1 75 covalent SING C23 H96 bmse000544 1 76 covalent SING C23 H97 bmse000544 1 77 covalent SING C2 H51 bmse000544 1 78 covalent SING C2 H50 bmse000544 1 79 covalent SING C2 H49 bmse000544 1 80 covalent SING C3 H54 bmse000544 1 81 covalent SING C3 H53 bmse000544 1 82 covalent SING C3 H52 bmse000544 1 83 covalent SING C19 C18 bmse000544 1 84 covalent SING C19 H88 bmse000544 1 85 covalent SING C19 H89 bmse000544 1 86 covalent SING C18 C17 bmse000544 1 87 covalent SING C18 H86 bmse000544 1 88 covalent SING C18 H87 bmse000544 1 89 covalent SING C17 C16 bmse000544 1 90 covalent SING C17 H84 bmse000544 1 91 covalent SING C17 H85 bmse000544 1 92 covalent SING C16 C15 bmse000544 1 93 covalent SING C16 H82 bmse000544 1 94 covalent SING C16 H83 bmse000544 1 95 covalent SING C15 C14 bmse000544 1 96 covalent SING C15 H80 bmse000544 1 97 covalent SING C15 H81 bmse000544 1 98 covalent SING C14 C13 bmse000544 1 99 covalent SING C14 H78 bmse000544 1 100 covalent SING C14 H79 bmse000544 1 101 covalent SING C13 C12 bmse000544 1 102 covalent SING C13 H76 bmse000544 1 103 covalent SING C13 H77 bmse000544 1 104 covalent SING C12 C11 bmse000544 1 105 covalent SING C12 H74 bmse000544 1 106 covalent SING C12 H75 bmse000544 1 107 covalent SING C11 C10 bmse000544 1 108 covalent SING C11 H72 bmse000544 1 109 covalent SING C11 H73 bmse000544 1 110 covalent SING C10 C9 bmse000544 1 111 covalent SING C10 H70 bmse000544 1 112 covalent SING C10 H71 bmse000544 1 113 covalent SING C9 C8 bmse000544 1 114 covalent SING C9 H68 bmse000544 1 115 covalent SING C9 H69 bmse000544 1 116 covalent SING C8 C7 bmse000544 1 117 covalent SING C8 H66 bmse000544 1 118 covalent SING C8 H67 bmse000544 1 119 covalent SING C7 C1 bmse000544 1 120 covalent SING C7 H64 bmse000544 1 121 covalent SING C7 H65 bmse000544 1 122 covalent SING C1 H46 bmse000544 1 123 covalent SING C1 H47 bmse000544 1 124 covalent SING C1 H48 bmse000544 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 85165325 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 246520 cid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 24702201 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 26744221 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 13428 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 24892834 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 107789 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no PubChem 30045090 sid 'cholesteryl palmitate' 'matching entry' bmse000544 1 no 'CAS Registry' 601-34-3 'registry number' 'cholesteryl palmitate' 'matching entry' bmse000544 1 no Sigma-Aldrich C6072_SIGMA ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 no ChEBI CHEBI:3663 ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 no ChemSpider 215725 ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 no DTP/NCI 59692 ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 no LipidMAPS LMST01020005 ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 no KEGG C11251 'compound ID' 'cholesteryl palmitate' 'matching entry' bmse000544 1 yes MMCD cq_07899 ? 'cholesteryl palmitate' 'matching entry' bmse000544 1 yes MDL MFCD00003638 ? 'cholesteryl palmitate' 'matching entry' bmse000544 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 bmse000544 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000544 _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 'cholesteryl palmitate' 'natural abundance' 1 $cholesteryl-palmitate Solute Saturated 1 Sigma 'cholesteryl palmitate' n/a bmse000544 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000544 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000544 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 bmse000544 _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 bmse000544 1 temperature 298 K bmse000544 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000544 _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' bmse000544 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000544 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000544 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000544 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000544 2 Processing bmse000544 2 'Data analysis' bmse000544 2 'Peak picking' bmse000544 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000544 _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' bmse000544 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000544 3 'Peak picking' bmse000544 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000544 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000544 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000544 4 'Peak picking' bmse000544 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 bmse000544 _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 bmse000544 _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 bmse000544 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000544 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' bmse000544 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000544 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000544 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000544 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 bmse000544 _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 bmse000544 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000544 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 bmse000544 _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 bmse000544 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000544 1 3 '1D 13C' 1 $sample_1 bmse000544 1 4 '1D DEPT90' 1 $sample_1 bmse000544 1 5 '1D DEPT135' 1 $sample_1 bmse000544 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000544 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000544 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000544 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 bmse000544 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 C43 C 13 45.031 1 C3 bmse000544 1 2 1 1 1 C39 C 13 59.405 1 C4 bmse000544 1 3 1 1 1 C37 C 13 34.620 1 C5 bmse000544 1 4 1 1 1 C40 C 13 52.750 1 C6 bmse000544 1 5 1 1 1 C38 C 13 58.850 1 C7 bmse000544 1 6 1 1 1 C31 C 13 42.450 4 C8 bmse000544 1 7 1 1 1 C42 C 13 39.312 1 C9 bmse000544 1 8 1 1 1 C27 C 13 42.245 4 C10 bmse000544 1 9 1 1 1 C29 C 13 39.723 4 C11 bmse000544 1 10 1 1 1 C26 C 13 38.908 4 C12 bmse000544 1 11 1 1 1 C25 C 13 34.620 4 C13 bmse000544 1 12 1 1 1 C34 C 13 38.521 1 C14 bmse000544 1 13 1 1 1 C6 C 13 14.577 1 C15 bmse000544 1 14 1 1 1 C35 C 13 142.435 1 C16 bmse000544 1 15 1 1 1 C30 C 13 32.427 4 C17 bmse000544 1 16 1 1 1 C24 C 13 125.304 1 C18 bmse000544 1 17 1 1 1 C5 C 13 22.043 1 C19 bmse000544 1 18 1 1 1 C32 C 13 40.882 1 C20 bmse000544 1 19 1 1 1 C28 C 13 32.195 4 C21 bmse000544 1 20 1 1 1 C22 C 13 32.109 4 C22 bmse000544 1 21 1 1 1 C36 C 13 76.398 1 C23 bmse000544 1 22 1 1 1 C4 C 13 21.433 1 C24 bmse000544 1 23 1 1 1 C20 C 13 31.991 4 C25 bmse000544 1 24 1 1 1 C21 C 13 31.842 4 C26 bmse000544 1 25 1 1 1 C33 C 13 30.740 1 C27 bmse000544 1 26 1 1 1 C41 C 13 176.074 1 C28 bmse000544 1 27 1 1 1 C23 C 13 37.445 1 C29 bmse000544 1 28 1 1 1 C2 C 13 25.548 2 C30 bmse000544 1 29 1 1 1 C3 C 13 25.292 2 C31 bmse000544 1 30 1 1 1 C19 C 13 30.957 4 C32 bmse000544 1 31 1 1 1 C18 C 13 30.538 4 C33 bmse000544 1 32 1 1 1 C17 C 13 27.797 4 C34 bmse000544 1 33 1 1 1 C16 C 13 27.006 4 C35 bmse000544 1 34 1 1 1 C15 C 13 26.554 4 C36 bmse000544 1 35 1 1 1 C14 C 13 25.430 4 C37 bmse000544 1 36 1 1 1 C13 C 13 23.754 4 C38 bmse000544 1 37 1 1 1 C12 C 13 42.450 4 C39 bmse000544 1 38 1 1 1 C11 C 13 42.245 4 C40 bmse000544 1 39 1 1 1 C10 C 13 39.723 4 C41 bmse000544 1 40 1 1 1 C9 C 13 38.908 4 C42 bmse000544 1 41 1 1 1 C8 C 13 34.620 4 C43 bmse000544 1 42 1 1 1 C7 C 13 32.427 4 C44 bmse000544 1 43 1 1 1 C1 C 13 16.856 1 C45 bmse000544 1 44 1 1 1 H120 H 1 1.992 4 H46 bmse000544 1 45 1 1 1 H118 H 1 1.847 4 H47 bmse000544 1 46 1 1 1 H121 H 1 1.519 4 H48 bmse000544 1 47 1 1 1 H119 H 1 1.257 4 H49 bmse000544 1 48 1 1 1 H111 H 1 1.124 4 H50 bmse000544 1 49 1 1 1 H112 H 1 1.992 4 H51 bmse000544 1 50 1 1 1 H103 H 1 1.847 4 H52 bmse000544 1 51 1 1 1 H104 H 1 1.519 4 H53 bmse000544 1 52 1 1 1 H107 H 1 1.257 4 H54 bmse000544 1 53 1 1 1 H108 H 1 1.124 4 H55 bmse000544 1 54 1 1 1 H101 H 1 1.992 4 H56 bmse000544 1 55 1 1 1 H102 H 1 1.847 4 H57 bmse000544 1 56 1 1 1 H99 H 1 1.519 4 H58 bmse000544 1 57 1 1 1 H100 H 1 1.257 4 H59 bmse000544 1 58 1 1 1 H116 H 1 1.124 4 H60 bmse000544 1 59 1 1 1 H61 H 1 0.680 1 H61 bmse000544 1 60 1 1 1 H62 H 1 0.680 1 H62 bmse000544 1 61 1 1 1 H63 H 1 0.680 1 H63 bmse000544 1 62 1 1 1 H109 H 1 1.992 4 H64 bmse000544 1 63 1 1 1 H110 H 1 1.847 4 H65 bmse000544 1 64 1 1 1 H98 H 1 5.374 1 H66 bmse000544 1 65 1 1 1 H58 H 1 1.023 1 H67 bmse000544 1 66 1 1 1 H60 H 1 1.023 1 H68 bmse000544 1 67 1 1 1 H59 H 1 1.023 1 H69 bmse000544 1 68 1 1 1 H113 H 1 2.312 1 H70 bmse000544 1 69 1 1 1 H114 H 1 2.312 1 H71 bmse000544 1 70 1 1 1 H105 H 1 1.519 4 H72 bmse000544 1 71 1 1 1 H106 H 1 1.257 4 H73 bmse000544 1 72 1 1 1 H94 H 1 1.124 4 H74 bmse000544 1 73 1 1 1 H95 H 1 1.992 4 H75 bmse000544 1 74 1 1 1 H117 H 1 4.618 1 H76 bmse000544 1 75 1 1 1 H55 H 1 0.897 4 H77 bmse000544 1 76 1 1 1 H56 H 1 0.897 4 H78 bmse000544 1 77 1 1 1 H57 H 1 0.897 4 H79 bmse000544 1 78 1 1 1 H90 H 1 1.847 4 H80 bmse000544 1 79 1 1 1 H91 H 1 1.519 4 H81 bmse000544 1 80 1 1 1 H92 H 1 1.257 4 H82 bmse000544 1 81 1 1 1 H93 H 1 1.124 4 H83 bmse000544 1 82 1 1 1 H115 H 1 1.992 4 H84 bmse000544 1 83 1 1 1 H96 H 1 2.267 1 H85 bmse000544 1 84 1 1 1 H97 H 1 2.267 1 H86 bmse000544 1 85 1 1 1 H51 H 1 0.897 4 H87 bmse000544 1 86 1 1 1 H50 H 1 0.897 4 H88 bmse000544 1 87 1 1 1 H49 H 1 0.897 4 H89 bmse000544 1 88 1 1 1 H54 H 1 1.847 4 H90 bmse000544 1 89 1 1 1 H53 H 1 1.519 4 H91 bmse000544 1 90 1 1 1 H52 H 1 1.257 4 H92 bmse000544 1 91 1 1 1 H88 H 1 1.124 4 H93 bmse000544 1 92 1 1 1 H89 H 1 1.992 4 H94 bmse000544 1 93 1 1 1 H86 H 1 1.847 4 H95 bmse000544 1 94 1 1 1 H87 H 1 1.519 4 H96 bmse000544 1 95 1 1 1 H84 H 1 1.257 4 H97 bmse000544 1 96 1 1 1 H85 H 1 1.124 4 H98 bmse000544 1 97 1 1 1 H82 H 1 1.992 4 H99 bmse000544 1 98 1 1 1 H83 H 1 1.847 4 H100 bmse000544 1 99 1 1 1 H80 H 1 1.519 4 H101 bmse000544 1 100 1 1 1 H81 H 1 1.257 4 H102 bmse000544 1 101 1 1 1 H78 H 1 1.124 4 H103 bmse000544 1 102 1 1 1 H79 H 1 1.992 4 H104 bmse000544 1 103 1 1 1 H76 H 1 1.847 4 H105 bmse000544 1 104 1 1 1 H77 H 1 1.519 4 H106 bmse000544 1 105 1 1 1 H74 H 1 1.257 4 H107 bmse000544 1 106 1 1 1 H75 H 1 1.124 4 H108 bmse000544 1 107 1 1 1 H72 H 1 1.992 4 H109 bmse000544 1 108 1 1 1 H73 H 1 1.847 4 H110 bmse000544 1 109 1 1 1 H70 H 1 1.519 4 H111 bmse000544 1 110 1 1 1 H71 H 1 1.257 4 H112 bmse000544 1 111 1 1 1 H68 H 1 1.124 4 H113 bmse000544 1 112 1 1 1 H69 H 1 1.992 4 H114 bmse000544 1 113 1 1 1 H66 H 1 1.847 4 H115 bmse000544 1 114 1 1 1 H67 H 1 1.519 4 H116 bmse000544 1 115 1 1 1 H64 H 1 1.257 4 H117 bmse000544 1 116 1 1 1 H65 H 1 1.124 4 H118 bmse000544 1 117 1 1 1 H46 H 1 0.897 4 H119 bmse000544 1 118 1 1 1 H47 H 1 0.897 4 H120 bmse000544 1 119 1 1 1 H48 H 1 0.897 4 H121 bmse000544 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 6 bmse000544 1 1 8 bmse000544 1 1 9 bmse000544 1 1 10 bmse000544 1 1 11 bmse000544 1 1 15 bmse000544 1 1 19 bmse000544 1 1 20 bmse000544 1 1 23 bmse000544 1 1 24 bmse000544 1 1 30 bmse000544 1 1 31 bmse000544 1 1 32 bmse000544 1 1 33 bmse000544 1 1 34 bmse000544 1 1 35 bmse000544 1 1 36 bmse000544 1 1 37 bmse000544 1 1 38 bmse000544 1 1 39 bmse000544 1 1 40 bmse000544 1 1 41 bmse000544 1 1 42 bmse000544 1 2 28 bmse000544 1 2 29 bmse000544 1 3 44 bmse000544 1 3 45 bmse000544 1 3 46 bmse000544 1 3 47 bmse000544 1 3 48 bmse000544 1 3 49 bmse000544 1 3 50 bmse000544 1 3 51 bmse000544 1 3 52 bmse000544 1 3 53 bmse000544 1 3 54 bmse000544 1 3 55 bmse000544 1 3 56 bmse000544 1 3 57 bmse000544 1 3 58 bmse000544 1 3 62 bmse000544 1 3 63 bmse000544 1 3 70 bmse000544 1 3 71 bmse000544 1 3 72 bmse000544 1 3 73 bmse000544 1 3 78 bmse000544 1 3 79 bmse000544 1 3 80 bmse000544 1 3 81 bmse000544 1 3 82 bmse000544 1 3 88 bmse000544 1 3 89 bmse000544 1 3 90 bmse000544 1 3 91 bmse000544 1 3 92 bmse000544 1 3 93 bmse000544 1 3 94 bmse000544 1 3 95 bmse000544 1 3 96 bmse000544 1 3 97 bmse000544 1 3 98 bmse000544 1 3 99 bmse000544 1 3 100 bmse000544 1 3 101 bmse000544 1 3 102 bmse000544 1 3 103 bmse000544 1 3 104 bmse000544 1 3 105 bmse000544 1 3 106 bmse000544 1 3 107 bmse000544 1 3 108 bmse000544 1 3 109 bmse000544 1 3 110 bmse000544 1 3 111 bmse000544 1 3 112 bmse000544 1 3 113 bmse000544 1 3 114 bmse000544 1 3 115 bmse000544 1 3 116 bmse000544 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 bmse000544 _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 bmse000544 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 bmse000544 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 1 2 bmse000544 1 3 bmse000544 1 4 bmse000544 1 5 bmse000544 1 6 bmse000544 1 7 bmse000544 1 8 bmse000544 1 9 bmse000544 1 10 bmse000544 1 11 bmse000544 1 12 bmse000544 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 bmse000544 1 2 1 integration bmse000544 1 3 2 integration bmse000544 1 4 2 integration bmse000544 1 5 2 integration bmse000544 1 6 3 integration bmse000544 1 7 10 integration bmse000544 1 8 32 integration bmse000544 1 9 8 integration bmse000544 1 10 3 integration bmse000544 1 11 14 integration bmse000544 1 12 3 integration bmse000544 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 5.370 d bmse000544 1 2 1 4.614 m bmse000544 1 3 1 2.308 d bmse000544 1 4 1 2.263 t bmse000544 1 5 1 1.988 m bmse000544 1 6 1 1.843 m bmse000544 1 7 1 1.515 m bmse000544 1 8 1 1.253 m bmse000544 1 9 1 1.120 m bmse000544 1 10 1 1.019 s bmse000544 1 11 1 0.893 m bmse000544 1 12 1 0.676 s bmse000544 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 5.370 1 1 1 H98 bmse000544 1 2 1 4.614 1 1 1 H117 bmse000544 1 3 1 2.308 1 1 1 H113 bmse000544 1 3 1 2.308 1 1 1 H114 bmse000544 1 4 1 2.263 1 1 1 H96 bmse000544 1 4 1 2.263 1 1 1 H97 bmse000544 1 5 1 1.988 1 1 1 H120 bmse000544 1 5 1 1.988 1 1 1 H118 bmse000544 1 5 1 1.988 1 1 1 H121 bmse000544 1 5 1 1.988 1 1 1 H119 bmse000544 1 5 1 1.988 1 1 1 H111 bmse000544 1 5 1 1.988 1 1 1 H112 bmse000544 1 5 1 1.988 1 1 1 H103 bmse000544 1 5 1 1.988 1 1 1 H104 bmse000544 1 5 1 1.988 1 1 1 H107 bmse000544 1 5 1 1.988 1 1 1 H108 bmse000544 1 5 1 1.988 1 1 1 H101 bmse000544 1 5 1 1.988 1 1 1 H102 bmse000544 1 5 1 1.988 1 1 1 H99 bmse000544 1 5 1 1.988 1 1 1 H100 bmse000544 1 5 1 1.988 1 1 1 H116 bmse000544 1 5 1 1.988 1 1 1 H109 bmse000544 1 5 1 1.988 1 1 1 H110 bmse000544 1 5 1 1.988 1 1 1 H105 bmse000544 1 5 1 1.988 1 1 1 H106 bmse000544 1 5 1 1.988 1 1 1 H94 bmse000544 1 5 1 1.988 1 1 1 H95 bmse000544 1 5 1 1.988 1 1 1 H90 bmse000544 1 5 1 1.988 1 1 1 H91 bmse000544 1 5 1 1.988 1 1 1 H92 bmse000544 1 5 1 1.988 1 1 1 H93 bmse000544 1 5 1 1.988 1 1 1 H115 bmse000544 1 5 1 1.988 1 1 1 H54 bmse000544 1 5 1 1.988 1 1 1 H53 bmse000544 1 5 1 1.988 1 1 1 H52 bmse000544 1 5 1 1.988 1 1 1 H88 bmse000544 1 5 1 1.988 1 1 1 H89 bmse000544 1 5 1 1.988 1 1 1 H86 bmse000544 1 5 1 1.988 1 1 1 H87 bmse000544 1 5 1 1.988 1 1 1 H84 bmse000544 1 5 1 1.988 1 1 1 H85 bmse000544 1 5 1 1.988 1 1 1 H82 bmse000544 1 5 1 1.988 1 1 1 H83 bmse000544 1 5 1 1.988 1 1 1 H80 bmse000544 1 5 1 1.988 1 1 1 H81 bmse000544 1 5 1 1.988 1 1 1 H78 bmse000544 1 5 1 1.988 1 1 1 H79 bmse000544 1 5 1 1.988 1 1 1 H76 bmse000544 1 5 1 1.988 1 1 1 H77 bmse000544 1 5 1 1.988 1 1 1 H74 bmse000544 1 5 1 1.988 1 1 1 H75 bmse000544 1 5 1 1.988 1 1 1 H72 bmse000544 1 5 1 1.988 1 1 1 H73 bmse000544 1 5 1 1.988 1 1 1 H70 bmse000544 1 5 1 1.988 1 1 1 H71 bmse000544 1 5 1 1.988 1 1 1 H68 bmse000544 1 5 1 1.988 1 1 1 H69 bmse000544 1 5 1 1.988 1 1 1 H66 bmse000544 1 5 1 1.988 1 1 1 H67 bmse000544 1 5 1 1.988 1 1 1 H64 bmse000544 1 5 1 1.988 1 1 1 H65 bmse000544 1 6 1 1.843 1 1 1 H120 bmse000544 1 6 1 1.843 1 1 1 H118 bmse000544 1 6 1 1.843 1 1 1 H121 bmse000544 1 6 1 1.843 1 1 1 H119 bmse000544 1 6 1 1.843 1 1 1 H111 bmse000544 1 6 1 1.843 1 1 1 H112 bmse000544 1 6 1 1.843 1 1 1 H103 bmse000544 1 6 1 1.843 1 1 1 H104 bmse000544 1 6 1 1.843 1 1 1 H107 bmse000544 1 6 1 1.843 1 1 1 H108 bmse000544 1 6 1 1.843 1 1 1 H101 bmse000544 1 6 1 1.843 1 1 1 H102 bmse000544 1 6 1 1.843 1 1 1 H99 bmse000544 1 6 1 1.843 1 1 1 H100 bmse000544 1 6 1 1.843 1 1 1 H116 bmse000544 1 6 1 1.843 1 1 1 H109 bmse000544 1 6 1 1.843 1 1 1 H110 bmse000544 1 6 1 1.843 1 1 1 H105 bmse000544 1 6 1 1.843 1 1 1 H106 bmse000544 1 6 1 1.843 1 1 1 H94 bmse000544 1 6 1 1.843 1 1 1 H95 bmse000544 1 6 1 1.843 1 1 1 H90 bmse000544 1 6 1 1.843 1 1 1 H91 bmse000544 1 6 1 1.843 1 1 1 H92 bmse000544 1 6 1 1.843 1 1 1 H93 bmse000544 1 6 1 1.843 1 1 1 H115 bmse000544 1 6 1 1.843 1 1 1 H54 bmse000544 1 6 1 1.843 1 1 1 H53 bmse000544 1 6 1 1.843 1 1 1 H52 bmse000544 1 6 1 1.843 1 1 1 H88 bmse000544 1 6 1 1.843 1 1 1 H89 bmse000544 1 6 1 1.843 1 1 1 H86 bmse000544 1 6 1 1.843 1 1 1 H87 bmse000544 1 6 1 1.843 1 1 1 H84 bmse000544 1 6 1 1.843 1 1 1 H85 bmse000544 1 6 1 1.843 1 1 1 H82 bmse000544 1 6 1 1.843 1 1 1 H83 bmse000544 1 6 1 1.843 1 1 1 H80 bmse000544 1 6 1 1.843 1 1 1 H81 bmse000544 1 6 1 1.843 1 1 1 H78 bmse000544 1 6 1 1.843 1 1 1 H79 bmse000544 1 6 1 1.843 1 1 1 H76 bmse000544 1 6 1 1.843 1 1 1 H77 bmse000544 1 6 1 1.843 1 1 1 H74 bmse000544 1 6 1 1.843 1 1 1 H75 bmse000544 1 6 1 1.843 1 1 1 H72 bmse000544 1 6 1 1.843 1 1 1 H73 bmse000544 1 6 1 1.843 1 1 1 H70 bmse000544 1 6 1 1.843 1 1 1 H71 bmse000544 1 6 1 1.843 1 1 1 H68 bmse000544 1 6 1 1.843 1 1 1 H69 bmse000544 1 6 1 1.843 1 1 1 H66 bmse000544 1 6 1 1.843 1 1 1 H67 bmse000544 1 6 1 1.843 1 1 1 H64 bmse000544 1 6 1 1.843 1 1 1 H65 bmse000544 1 7 1 1.515 1 1 1 H120 bmse000544 1 7 1 1.515 1 1 1 H118 bmse000544 1 7 1 1.515 1 1 1 H121 bmse000544 1 7 1 1.515 1 1 1 H119 bmse000544 1 7 1 1.515 1 1 1 H111 bmse000544 1 7 1 1.515 1 1 1 H112 bmse000544 1 7 1 1.515 1 1 1 H103 bmse000544 1 7 1 1.515 1 1 1 H104 bmse000544 1 7 1 1.515 1 1 1 H107 bmse000544 1 7 1 1.515 1 1 1 H108 bmse000544 1 7 1 1.515 1 1 1 H101 bmse000544 1 7 1 1.515 1 1 1 H102 bmse000544 1 7 1 1.515 1 1 1 H99 bmse000544 1 7 1 1.515 1 1 1 H100 bmse000544 1 7 1 1.515 1 1 1 H116 bmse000544 1 7 1 1.515 1 1 1 H109 bmse000544 1 7 1 1.515 1 1 1 H110 bmse000544 1 7 1 1.515 1 1 1 H105 bmse000544 1 7 1 1.515 1 1 1 H106 bmse000544 1 7 1 1.515 1 1 1 H94 bmse000544 1 7 1 1.515 1 1 1 H95 bmse000544 1 7 1 1.515 1 1 1 H90 bmse000544 1 7 1 1.515 1 1 1 H91 bmse000544 1 7 1 1.515 1 1 1 H92 bmse000544 1 7 1 1.515 1 1 1 H93 bmse000544 1 7 1 1.515 1 1 1 H115 bmse000544 1 7 1 1.515 1 1 1 H54 bmse000544 1 7 1 1.515 1 1 1 H53 bmse000544 1 7 1 1.515 1 1 1 H52 bmse000544 1 7 1 1.515 1 1 1 H88 bmse000544 1 7 1 1.515 1 1 1 H89 bmse000544 1 7 1 1.515 1 1 1 H86 bmse000544 1 7 1 1.515 1 1 1 H87 bmse000544 1 7 1 1.515 1 1 1 H84 bmse000544 1 7 1 1.515 1 1 1 H85 bmse000544 1 7 1 1.515 1 1 1 H82 bmse000544 1 7 1 1.515 1 1 1 H83 bmse000544 1 7 1 1.515 1 1 1 H80 bmse000544 1 7 1 1.515 1 1 1 H81 bmse000544 1 7 1 1.515 1 1 1 H78 bmse000544 1 7 1 1.515 1 1 1 H79 bmse000544 1 7 1 1.515 1 1 1 H76 bmse000544 1 7 1 1.515 1 1 1 H77 bmse000544 1 7 1 1.515 1 1 1 H74 bmse000544 1 7 1 1.515 1 1 1 H75 bmse000544 1 7 1 1.515 1 1 1 H72 bmse000544 1 7 1 1.515 1 1 1 H73 bmse000544 1 7 1 1.515 1 1 1 H70 bmse000544 1 7 1 1.515 1 1 1 H71 bmse000544 1 7 1 1.515 1 1 1 H68 bmse000544 1 7 1 1.515 1 1 1 H69 bmse000544 1 7 1 1.515 1 1 1 H66 bmse000544 1 7 1 1.515 1 1 1 H67 bmse000544 1 7 1 1.515 1 1 1 H64 bmse000544 1 7 1 1.515 1 1 1 H65 bmse000544 1 8 1 1.253 1 1 1 H120 bmse000544 1 8 1 1.253 1 1 1 H118 bmse000544 1 8 1 1.253 1 1 1 H121 bmse000544 1 8 1 1.253 1 1 1 H119 bmse000544 1 8 1 1.253 1 1 1 H111 bmse000544 1 8 1 1.253 1 1 1 H112 bmse000544 1 8 1 1.253 1 1 1 H103 bmse000544 1 8 1 1.253 1 1 1 H104 bmse000544 1 8 1 1.253 1 1 1 H107 bmse000544 1 8 1 1.253 1 1 1 H108 bmse000544 1 8 1 1.253 1 1 1 H101 bmse000544 1 8 1 1.253 1 1 1 H102 bmse000544 1 8 1 1.253 1 1 1 H99 bmse000544 1 8 1 1.253 1 1 1 H100 bmse000544 1 8 1 1.253 1 1 1 H116 bmse000544 1 8 1 1.253 1 1 1 H109 bmse000544 1 8 1 1.253 1 1 1 H110 bmse000544 1 8 1 1.253 1 1 1 H105 bmse000544 1 8 1 1.253 1 1 1 H106 bmse000544 1 8 1 1.253 1 1 1 H94 bmse000544 1 8 1 1.253 1 1 1 H95 bmse000544 1 8 1 1.253 1 1 1 H90 bmse000544 1 8 1 1.253 1 1 1 H91 bmse000544 1 8 1 1.253 1 1 1 H92 bmse000544 1 8 1 1.253 1 1 1 H93 bmse000544 1 8 1 1.253 1 1 1 H115 bmse000544 1 8 1 1.253 1 1 1 H54 bmse000544 1 8 1 1.253 1 1 1 H53 bmse000544 1 8 1 1.253 1 1 1 H52 bmse000544 1 8 1 1.253 1 1 1 H88 bmse000544 1 8 1 1.253 1 1 1 H89 bmse000544 1 8 1 1.253 1 1 1 H86 bmse000544 1 8 1 1.253 1 1 1 H87 bmse000544 1 8 1 1.253 1 1 1 H84 bmse000544 1 8 1 1.253 1 1 1 H85 bmse000544 1 8 1 1.253 1 1 1 H82 bmse000544 1 8 1 1.253 1 1 1 H83 bmse000544 1 8 1 1.253 1 1 1 H80 bmse000544 1 8 1 1.253 1 1 1 H81 bmse000544 1 8 1 1.253 1 1 1 H78 bmse000544 1 8 1 1.253 1 1 1 H79 bmse000544 1 8 1 1.253 1 1 1 H76 bmse000544 1 8 1 1.253 1 1 1 H77 bmse000544 1 8 1 1.253 1 1 1 H74 bmse000544 1 8 1 1.253 1 1 1 H75 bmse000544 1 8 1 1.253 1 1 1 H72 bmse000544 1 8 1 1.253 1 1 1 H73 bmse000544 1 8 1 1.253 1 1 1 H70 bmse000544 1 8 1 1.253 1 1 1 H71 bmse000544 1 8 1 1.253 1 1 1 H68 bmse000544 1 8 1 1.253 1 1 1 H69 bmse000544 1 8 1 1.253 1 1 1 H66 bmse000544 1 8 1 1.253 1 1 1 H67 bmse000544 1 8 1 1.253 1 1 1 H64 bmse000544 1 8 1 1.253 1 1 1 H65 bmse000544 1 9 1 1.120 1 1 1 H58 bmse000544 1 9 1 1.120 1 1 1 H60 bmse000544 1 9 1 1.120 1 1 1 H59 bmse000544 1 10 1 1.019 1 1 1 H46 bmse000544 1 10 1 1.019 1 1 1 H47 bmse000544 1 10 1 1.019 1 1 1 H48 bmse000544 1 10 1 1.019 1 1 1 H55 bmse000544 1 10 1 1.019 1 1 1 H56 bmse000544 1 10 1 1.019 1 1 1 H57 bmse000544 1 10 1 1.019 1 1 1 H51 bmse000544 1 10 1 1.019 1 1 1 H50 bmse000544 1 10 1 1.019 1 1 1 H49 bmse000544 1 10 1 1.019 1 1 1 H54 bmse000544 1 10 1 1.019 1 1 1 H53 bmse000544 1 10 1 1.019 1 1 1 H52 bmse000544 1 11 1 0.893 1 1 1 H61 bmse000544 1 11 1 0.893 1 1 1 H62 bmse000544 1 11 1 0.893 1 1 1 H63 bmse000544 1 12 1 0.676 1 1 1 H117 bmse000544 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000544 1 2 bmse000544 1 3 bmse000544 1 4 bmse000544 1 5 bmse000544 1 6 bmse000544 1 7 bmse000544 1 8 bmse000544 1 9 bmse000544 1 10 bmse000544 1 11 bmse000544 1 12 bmse000544 1 13 bmse000544 1 14 bmse000544 1 15 bmse000544 1 16 bmse000544 1 17 bmse000544 1 18 bmse000544 1 19 bmse000544 1 20 bmse000544 1 21 bmse000544 1 22 bmse000544 1 23 bmse000544 1 24 bmse000544 1 25 bmse000544 1 26 bmse000544 1 27 bmse000544 1 28 bmse000544 1 29 bmse000544 1 30 bmse000544 1 31 bmse000544 1 32 bmse000544 1 33 bmse000544 1 34 bmse000544 1 35 bmse000544 1 36 bmse000544 1 37 bmse000544 1 38 bmse000544 1 39 bmse000544 1 40 bmse000544 1 41 bmse000544 1 42 bmse000544 1 43 bmse000544 1 44 bmse000544 1 45 bmse000544 1 46 bmse000544 1 47 bmse000544 1 48 bmse000544 1 49 bmse000544 1 50 bmse000544 1 51 bmse000544 1 52 bmse000544 1 53 bmse000544 1 54 bmse000544 1 55 bmse000544 1 56 bmse000544 1 57 bmse000544 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 3.187 Height bmse000544 1 2 3.118 Height bmse000544 1 3 0.211 Height bmse000544 1 4 0.220 Height bmse000544 1 5 0.246 Height bmse000544 1 6 5.771 Height bmse000544 1 7 4.645 Height bmse000544 1 8 4.734 Height bmse000544 1 9 8.540 Height bmse000544 1 10 4.925 Height bmse000544 1 11 2.089 Height bmse000544 1 12 3.060 Height bmse000544 1 13 1.947 Height bmse000544 1 14 3.066 Height bmse000544 1 15 3.909 Height bmse000544 1 16 5.566 Height bmse000544 1 17 1.714 Height bmse000544 1 18 5.407 Height bmse000544 1 19 5.865 Height bmse000544 1 20 4.831 Height bmse000544 1 21 3.962 Height bmse000544 1 22 3.206 Height bmse000544 1 23 3.842 Height bmse000544 1 24 4.239 Height bmse000544 1 25 4.300 Height bmse000544 1 26 3.568 Height bmse000544 1 27 2.721 Height bmse000544 1 28 3.224 Height bmse000544 1 29 2.949 Height bmse000544 1 30 4.593 Height bmse000544 1 31 6.193 Height bmse000544 1 32 16.077 Height bmse000544 1 33 100.242 Height bmse000544 1 34 2.615 Height bmse000544 1 35 2.657 Height bmse000544 1 36 5.531 Height bmse000544 1 37 6.725 Height bmse000544 1 38 6.517 Height bmse000544 1 39 6.187 Height bmse000544 1 40 5.056 Height bmse000544 1 41 2.610 Height bmse000544 1 42 2.432 Height bmse000544 1 43 27.413 Height bmse000544 1 44 3.919 Height bmse000544 1 45 3.468 Height bmse000544 1 46 2.867 Height bmse000544 1 47 2.820 Height bmse000544 1 48 2.601 Height bmse000544 1 49 13.928 Height bmse000544 1 50 12.805 Height bmse000544 1 51 7.123 Height bmse000544 1 52 14.592 Height bmse000544 1 53 21.333 Height bmse000544 1 54 23.264 Height bmse000544 1 55 20.720 Height bmse000544 1 56 19.387 Height bmse000544 1 57 25.017 Height bmse000544 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 5.375 bmse000544 1 2 1 5.367 bmse000544 1 3 1 4.622 bmse000544 1 4 1 4.612 bmse000544 1 5 1 4.602 bmse000544 1 6 1 2.315 bmse000544 1 7 1 2.301 bmse000544 1 8 1 2.278 bmse000544 1 9 1 2.264 bmse000544 1 10 1 2.248 bmse000544 1 11 1 2.021 bmse000544 1 12 1 1.995 bmse000544 1 13 1 1.949 bmse000544 1 14 1 1.868 bmse000544 1 15 1 1.862 bmse000544 1 16 1 1.842 bmse000544 1 17 1 1.812 bmse000544 1 18 1 1.606 bmse000544 1 19 1 1.592 bmse000544 1 20 1 1.563 bmse000544 1 21 1 1.544 bmse000544 1 22 1 1.530 bmse000544 1 23 1 1.515 bmse000544 1 24 1 1.503 bmse000544 1 25 1 1.490 bmse000544 1 26 1 1.460 bmse000544 1 27 1 1.452 bmse000544 1 28 1 1.439 bmse000544 1 29 1 1.430 bmse000544 1 30 1 1.345 bmse000544 1 31 1 1.328 bmse000544 1 32 1 1.284 bmse000544 1 33 1 1.252 bmse000544 1 34 1 1.193 bmse000544 1 35 1 1.184 bmse000544 1 36 1 1.159 bmse000544 1 37 1 1.138 bmse000544 1 38 1 1.130 bmse000544 1 39 1 1.101 bmse000544 1 40 1 1.083 bmse000544 1 41 1 1.058 bmse000544 1 42 1 1.046 bmse000544 1 43 1 1.019 bmse000544 1 44 1 0.986 bmse000544 1 45 1 0.978 bmse000544 1 46 1 0.966 bmse000544 1 47 1 0.955 bmse000544 1 48 1 0.944 bmse000544 1 49 1 0.921 bmse000544 1 50 1 0.908 bmse000544 1 51 1 0.893 bmse000544 1 52 1 0.878 bmse000544 1 53 1 0.872 bmse000544 1 54 1 0.868 bmse000544 1 55 1 0.859 bmse000544 1 56 1 0.856 bmse000544 1 57 1 0.677 bmse000544 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 bmse000544 _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 bmse000544 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 bmse000544 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 2 2 bmse000544 2 3 bmse000544 2 4 bmse000544 2 5 bmse000544 2 6 bmse000544 2 7 bmse000544 2 8 bmse000544 2 9 bmse000544 2 10 bmse000544 2 11 bmse000544 2 12 bmse000544 2 13 bmse000544 2 14 bmse000544 2 15 bmse000544 2 16 bmse000544 2 17 bmse000544 2 18 bmse000544 2 19 bmse000544 2 20 bmse000544 2 21 bmse000544 2 22 bmse000544 2 23 bmse000544 2 24 bmse000544 2 25 bmse000544 2 26 bmse000544 2 27 bmse000544 2 28 bmse000544 2 29 bmse000544 2 30 bmse000544 2 31 bmse000544 2 32 bmse000544 2 33 bmse000544 2 34 bmse000544 2 35 bmse000544 2 36 bmse000544 2 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 1 176.023 s bmse000544 2 2 1 142.384 s bmse000544 2 3 1 125.253 s bmse000544 2 4 1 76.347 s bmse000544 2 5 1 59.354 s bmse000544 2 6 1 58.799 s bmse000544 2 7 1 52.699 s bmse000544 2 8 1 44.980 s bmse000544 2 9 1 42.399 s bmse000544 2 10 1 42.194 s bmse000544 2 11 1 40.831 s bmse000544 2 12 1 39.672 s bmse000544 2 13 1 39.261 s bmse000544 2 14 1 38.857 s bmse000544 2 15 1 38.470 s bmse000544 2 16 1 37.394 s bmse000544 2 17 1 34.569 t bmse000544 2 18 1 32.376 d bmse000544 2 19 1 32.144 d bmse000544 2 20 1 32.058 d bmse000544 2 21 1 31.940 d bmse000544 2 22 1 31.791 d bmse000544 2 23 1 30.906 d bmse000544 2 24 1 30.689 d bmse000544 2 25 1 30.487 d bmse000544 2 26 1 27.746 d bmse000544 2 27 1 26.955 d bmse000544 2 28 1 26.503 d bmse000544 2 29 1 25.497 d bmse000544 2 30 1 25.379 d bmse000544 2 31 1 25.241 d bmse000544 2 32 1 23.703 d bmse000544 2 33 1 21.992 d bmse000544 2 34 1 21.382 d bmse000544 2 35 1 16.805 d bmse000544 2 36 1 14.526 d bmse000544 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 176.023 1 1 1 C41 ? bmse000544 2 2 1 142.384 1 1 1 C35 ? bmse000544 2 3 1 125.253 1 1 1 C24 ? bmse000544 2 4 1 76.347 1 1 1 C36 ? bmse000544 2 5 1 59.354 1 1 1 C39 ? bmse000544 2 6 1 58.799 1 1 1 C38 ? bmse000544 2 7 1 52.699 1 1 1 C40 ? bmse000544 2 8 1 44.980 1 1 1 C43 ? bmse000544 2 9 1 42.399 1 1 1 C31 ? bmse000544 2 9 1 42.399 1 1 1 C27 ? bmse000544 2 9 1 42.399 1 1 1 C29 ? bmse000544 2 9 1 42.399 1 1 1 C26 ? bmse000544 2 9 1 42.399 1 1 1 C25 ? bmse000544 2 9 1 42.399 1 1 1 C30 ? bmse000544 2 9 1 42.399 1 1 1 C28 ? bmse000544 2 9 1 42.399 1 1 1 C22 ? bmse000544 2 9 1 42.399 1 1 1 C20 ? bmse000544 2 9 1 42.399 1 1 1 C21 ? bmse000544 2 9 1 42.399 1 1 1 C19 ? bmse000544 2 9 1 42.399 1 1 1 C18 ? bmse000544 2 9 1 42.399 1 1 1 C17 ? bmse000544 2 9 1 42.399 1 1 1 C16 ? bmse000544 2 9 1 42.399 1 1 1 C15 ? bmse000544 2 9 1 42.399 1 1 1 C14 ? bmse000544 2 9 1 42.399 1 1 1 C13 ? bmse000544 2 9 1 42.399 1 1 1 C12 ? bmse000544 2 9 1 42.399 1 1 1 C11 ? bmse000544 2 9 1 42.399 1 1 1 C10 ? bmse000544 2 9 1 42.399 1 1 1 C9 ? bmse000544 2 9 1 42.399 1 1 1 C8 ? bmse000544 2 9 1 42.399 1 1 1 C7 ? bmse000544 2 10 1 42.194 1 1 1 C31 ? bmse000544 2 10 1 42.194 1 1 1 C27 ? bmse000544 2 10 1 42.194 1 1 1 C29 ? bmse000544 2 10 1 42.194 1 1 1 C26 ? bmse000544 2 10 1 42.194 1 1 1 C25 ? bmse000544 2 10 1 42.194 1 1 1 C30 ? bmse000544 2 10 1 42.194 1 1 1 C28 ? bmse000544 2 10 1 42.194 1 1 1 C22 ? bmse000544 2 10 1 42.194 1 1 1 C20 ? bmse000544 2 10 1 42.194 1 1 1 C21 ? bmse000544 2 10 1 42.194 1 1 1 C19 ? bmse000544 2 10 1 42.194 1 1 1 C18 ? bmse000544 2 10 1 42.194 1 1 1 C17 ? bmse000544 2 10 1 42.194 1 1 1 C16 ? bmse000544 2 10 1 42.194 1 1 1 C15 ? bmse000544 2 10 1 42.194 1 1 1 C14 ? bmse000544 2 10 1 42.194 1 1 1 C13 ? bmse000544 2 10 1 42.194 1 1 1 C12 ? bmse000544 2 10 1 42.194 1 1 1 C11 ? bmse000544 2 10 1 42.194 1 1 1 C10 ? bmse000544 2 10 1 42.194 1 1 1 C9 ? bmse000544 2 10 1 42.194 1 1 1 C8 ? bmse000544 2 10 1 42.194 1 1 1 C7 ? bmse000544 2 11 1 40.831 1 1 1 C32 ? bmse000544 2 12 1 39.672 1 1 1 C31 ? bmse000544 2 12 1 39.672 1 1 1 C27 ? bmse000544 2 12 1 39.672 1 1 1 C29 ? bmse000544 2 12 1 39.672 1 1 1 C26 ? bmse000544 2 12 1 39.672 1 1 1 C25 ? bmse000544 2 12 1 39.672 1 1 1 C30 ? bmse000544 2 12 1 39.672 1 1 1 C28 ? bmse000544 2 12 1 39.672 1 1 1 C22 ? bmse000544 2 12 1 39.672 1 1 1 C20 ? bmse000544 2 12 1 39.672 1 1 1 C21 ? bmse000544 2 12 1 39.672 1 1 1 C19 ? bmse000544 2 12 1 39.672 1 1 1 C18 ? bmse000544 2 12 1 39.672 1 1 1 C17 ? bmse000544 2 12 1 39.672 1 1 1 C16 ? bmse000544 2 12 1 39.672 1 1 1 C15 ? bmse000544 2 12 1 39.672 1 1 1 C14 ? bmse000544 2 12 1 39.672 1 1 1 C13 ? bmse000544 2 12 1 39.672 1 1 1 C12 ? bmse000544 2 12 1 39.672 1 1 1 C11 ? bmse000544 2 12 1 39.672 1 1 1 C10 ? bmse000544 2 12 1 39.672 1 1 1 C9 ? bmse000544 2 12 1 39.672 1 1 1 C8 ? bmse000544 2 12 1 39.672 1 1 1 C7 ? bmse000544 2 13 1 39.261 1 1 1 C42 ? bmse000544 2 14 1 38.857 1 1 1 C31 ? bmse000544 2 14 1 38.857 1 1 1 C27 ? bmse000544 2 14 1 38.857 1 1 1 C29 ? bmse000544 2 14 1 38.857 1 1 1 C26 ? bmse000544 2 14 1 38.857 1 1 1 C25 ? bmse000544 2 14 1 38.857 1 1 1 C30 ? bmse000544 2 14 1 38.857 1 1 1 C28 ? bmse000544 2 14 1 38.857 1 1 1 C22 ? bmse000544 2 14 1 38.857 1 1 1 C20 ? bmse000544 2 14 1 38.857 1 1 1 C21 ? bmse000544 2 14 1 38.857 1 1 1 C19 ? bmse000544 2 14 1 38.857 1 1 1 C18 ? bmse000544 2 14 1 38.857 1 1 1 C17 ? bmse000544 2 14 1 38.857 1 1 1 C16 ? bmse000544 2 14 1 38.857 1 1 1 C15 ? bmse000544 2 14 1 38.857 1 1 1 C14 ? bmse000544 2 14 1 38.857 1 1 1 C13 ? bmse000544 2 14 1 38.857 1 1 1 C12 ? bmse000544 2 14 1 38.857 1 1 1 C11 ? bmse000544 2 14 1 38.857 1 1 1 C10 ? bmse000544 2 14 1 38.857 1 1 1 C9 ? bmse000544 2 14 1 38.857 1 1 1 C8 ? bmse000544 2 14 1 38.857 1 1 1 C7 ? bmse000544 2 15 1 38.470 1 1 1 C34 ? bmse000544 2 16 1 37.394 1 1 1 C23 ? bmse000544 2 17 1 34.569 1 1 1 C37 ? bmse000544 2 17 1 34.569 1 1 1 C31 ? bmse000544 2 17 1 34.569 1 1 1 C27 ? bmse000544 2 17 1 34.569 1 1 1 C29 ? bmse000544 2 17 1 34.569 1 1 1 C26 ? bmse000544 2 17 1 34.569 1 1 1 C25 ? bmse000544 2 17 1 34.569 1 1 1 C30 ? bmse000544 2 17 1 34.569 1 1 1 C28 ? bmse000544 2 17 1 34.569 1 1 1 C22 ? bmse000544 2 17 1 34.569 1 1 1 C20 ? bmse000544 2 17 1 34.569 1 1 1 C21 ? bmse000544 2 17 1 34.569 1 1 1 C19 ? bmse000544 2 17 1 34.569 1 1 1 C18 ? bmse000544 2 17 1 34.569 1 1 1 C17 ? bmse000544 2 17 1 34.569 1 1 1 C16 ? bmse000544 2 17 1 34.569 1 1 1 C15 ? bmse000544 2 17 1 34.569 1 1 1 C14 ? bmse000544 2 17 1 34.569 1 1 1 C13 ? bmse000544 2 17 1 34.569 1 1 1 C12 ? bmse000544 2 17 1 34.569 1 1 1 C11 ? bmse000544 2 17 1 34.569 1 1 1 C10 ? bmse000544 2 17 1 34.569 1 1 1 C9 ? bmse000544 2 17 1 34.569 1 1 1 C8 ? bmse000544 2 17 1 34.569 1 1 1 C7 ? bmse000544 2 18 1 32.376 1 1 1 C31 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C27 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C29 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C26 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C25 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C30 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C28 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C22 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C20 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C21 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C19 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C18 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C17 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C16 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C15 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C14 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C13 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C12 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C11 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C10 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C9 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C8 'broad peak' bmse000544 2 18 1 32.376 1 1 1 C7 'broad peak' bmse000544 2 19 1 32.144 1 1 1 C31 ? bmse000544 2 19 1 32.144 1 1 1 C27 ? bmse000544 2 19 1 32.144 1 1 1 C29 ? bmse000544 2 19 1 32.144 1 1 1 C26 ? bmse000544 2 19 1 32.144 1 1 1 C25 ? bmse000544 2 19 1 32.144 1 1 1 C30 ? bmse000544 2 19 1 32.144 1 1 1 C28 ? bmse000544 2 19 1 32.144 1 1 1 C22 ? bmse000544 2 19 1 32.144 1 1 1 C20 ? bmse000544 2 19 1 32.144 1 1 1 C21 ? bmse000544 2 19 1 32.144 1 1 1 C19 ? bmse000544 2 19 1 32.144 1 1 1 C18 ? bmse000544 2 19 1 32.144 1 1 1 C17 ? bmse000544 2 19 1 32.144 1 1 1 C16 ? bmse000544 2 19 1 32.144 1 1 1 C15 ? bmse000544 2 19 1 32.144 1 1 1 C14 ? bmse000544 2 19 1 32.144 1 1 1 C13 ? bmse000544 2 19 1 32.144 1 1 1 C12 ? bmse000544 2 19 1 32.144 1 1 1 C11 ? bmse000544 2 19 1 32.144 1 1 1 C10 ? bmse000544 2 19 1 32.144 1 1 1 C9 ? bmse000544 2 19 1 32.144 1 1 1 C8 ? bmse000544 2 19 1 32.144 1 1 1 C7 ? bmse000544 2 20 1 32.058 1 1 1 C31 ? bmse000544 2 20 1 32.058 1 1 1 C27 ? bmse000544 2 20 1 32.058 1 1 1 C29 ? bmse000544 2 20 1 32.058 1 1 1 C26 ? bmse000544 2 20 1 32.058 1 1 1 C25 ? bmse000544 2 20 1 32.058 1 1 1 C30 ? bmse000544 2 20 1 32.058 1 1 1 C28 ? bmse000544 2 20 1 32.058 1 1 1 C22 ? bmse000544 2 20 1 32.058 1 1 1 C20 ? bmse000544 2 20 1 32.058 1 1 1 C21 ? bmse000544 2 20 1 32.058 1 1 1 C19 ? bmse000544 2 20 1 32.058 1 1 1 C18 ? bmse000544 2 20 1 32.058 1 1 1 C17 ? bmse000544 2 20 1 32.058 1 1 1 C16 ? bmse000544 2 20 1 32.058 1 1 1 C15 ? bmse000544 2 20 1 32.058 1 1 1 C14 ? bmse000544 2 20 1 32.058 1 1 1 C13 ? bmse000544 2 20 1 32.058 1 1 1 C12 ? bmse000544 2 20 1 32.058 1 1 1 C11 ? bmse000544 2 20 1 32.058 1 1 1 C10 ? bmse000544 2 20 1 32.058 1 1 1 C9 ? bmse000544 2 20 1 32.058 1 1 1 C8 ? bmse000544 2 20 1 32.058 1 1 1 C7 ? bmse000544 2 21 1 31.940 1 1 1 C31 ? bmse000544 2 21 1 31.940 1 1 1 C27 ? bmse000544 2 21 1 31.940 1 1 1 C29 ? bmse000544 2 21 1 31.940 1 1 1 C26 ? bmse000544 2 21 1 31.940 1 1 1 C25 ? bmse000544 2 21 1 31.940 1 1 1 C30 ? bmse000544 2 21 1 31.940 1 1 1 C28 ? bmse000544 2 21 1 31.940 1 1 1 C22 ? bmse000544 2 21 1 31.940 1 1 1 C20 ? bmse000544 2 21 1 31.940 1 1 1 C21 ? bmse000544 2 21 1 31.940 1 1 1 C19 ? bmse000544 2 21 1 31.940 1 1 1 C18 ? bmse000544 2 21 1 31.940 1 1 1 C17 ? bmse000544 2 21 1 31.940 1 1 1 C16 ? bmse000544 2 21 1 31.940 1 1 1 C15 ? bmse000544 2 21 1 31.940 1 1 1 C14 ? bmse000544 2 21 1 31.940 1 1 1 C13 ? bmse000544 2 21 1 31.940 1 1 1 C12 ? bmse000544 2 21 1 31.940 1 1 1 C11 ? bmse000544 2 21 1 31.940 1 1 1 C10 ? bmse000544 2 21 1 31.940 1 1 1 C9 ? bmse000544 2 21 1 31.940 1 1 1 C8 ? bmse000544 2 21 1 31.940 1 1 1 C7 ? bmse000544 2 22 1 31.791 1 1 1 C31 ? bmse000544 2 22 1 31.791 1 1 1 C27 ? bmse000544 2 22 1 31.791 1 1 1 C29 ? bmse000544 2 22 1 31.791 1 1 1 C26 ? bmse000544 2 22 1 31.791 1 1 1 C25 ? bmse000544 2 22 1 31.791 1 1 1 C30 ? bmse000544 2 22 1 31.791 1 1 1 C28 ? bmse000544 2 22 1 31.791 1 1 1 C22 ? bmse000544 2 22 1 31.791 1 1 1 C20 ? bmse000544 2 22 1 31.791 1 1 1 C21 ? bmse000544 2 22 1 31.791 1 1 1 C19 ? bmse000544 2 22 1 31.791 1 1 1 C18 ? bmse000544 2 22 1 31.791 1 1 1 C17 ? bmse000544 2 22 1 31.791 1 1 1 C16 ? bmse000544 2 22 1 31.791 1 1 1 C15 ? bmse000544 2 22 1 31.791 1 1 1 C14 ? bmse000544 2 22 1 31.791 1 1 1 C13 ? bmse000544 2 22 1 31.791 1 1 1 C12 ? bmse000544 2 22 1 31.791 1 1 1 C11 ? bmse000544 2 22 1 31.791 1 1 1 C10 ? bmse000544 2 22 1 31.791 1 1 1 C9 ? bmse000544 2 22 1 31.791 1 1 1 C8 ? bmse000544 2 22 1 31.791 1 1 1 C7 ? bmse000544 2 23 1 30.906 1 1 1 C31 ? bmse000544 2 23 1 30.906 1 1 1 C27 ? bmse000544 2 23 1 30.906 1 1 1 C29 ? bmse000544 2 23 1 30.906 1 1 1 C26 ? bmse000544 2 23 1 30.906 1 1 1 C25 ? bmse000544 2 23 1 30.906 1 1 1 C30 ? bmse000544 2 23 1 30.906 1 1 1 C28 ? bmse000544 2 23 1 30.906 1 1 1 C22 ? bmse000544 2 23 1 30.906 1 1 1 C20 ? bmse000544 2 23 1 30.906 1 1 1 C21 ? bmse000544 2 23 1 30.906 1 1 1 C19 ? bmse000544 2 23 1 30.906 1 1 1 C18 ? bmse000544 2 23 1 30.906 1 1 1 C17 ? bmse000544 2 23 1 30.906 1 1 1 C16 ? bmse000544 2 23 1 30.906 1 1 1 C15 ? bmse000544 2 23 1 30.906 1 1 1 C14 ? bmse000544 2 23 1 30.906 1 1 1 C13 ? bmse000544 2 23 1 30.906 1 1 1 C12 ? bmse000544 2 23 1 30.906 1 1 1 C11 ? bmse000544 2 23 1 30.906 1 1 1 C10 ? bmse000544 2 23 1 30.906 1 1 1 C9 ? bmse000544 2 23 1 30.906 1 1 1 C8 ? bmse000544 2 23 1 30.906 1 1 1 C7 ? bmse000544 2 24 1 30.689 1 1 1 C33 ? bmse000544 2 25 1 30.487 1 1 1 C31 ? bmse000544 2 25 1 30.487 1 1 1 C27 ? bmse000544 2 25 1 30.487 1 1 1 C29 ? bmse000544 2 25 1 30.487 1 1 1 C26 ? bmse000544 2 25 1 30.487 1 1 1 C25 ? bmse000544 2 25 1 30.487 1 1 1 C30 ? bmse000544 2 25 1 30.487 1 1 1 C28 ? bmse000544 2 25 1 30.487 1 1 1 C22 ? bmse000544 2 25 1 30.487 1 1 1 C20 ? bmse000544 2 25 1 30.487 1 1 1 C21 ? bmse000544 2 25 1 30.487 1 1 1 C19 ? bmse000544 2 25 1 30.487 1 1 1 C18 ? bmse000544 2 25 1 30.487 1 1 1 C17 ? bmse000544 2 25 1 30.487 1 1 1 C16 ? bmse000544 2 25 1 30.487 1 1 1 C15 ? bmse000544 2 25 1 30.487 1 1 1 C14 ? bmse000544 2 25 1 30.487 1 1 1 C13 ? bmse000544 2 25 1 30.487 1 1 1 C12 ? bmse000544 2 25 1 30.487 1 1 1 C11 ? bmse000544 2 25 1 30.487 1 1 1 C10 ? bmse000544 2 25 1 30.487 1 1 1 C9 ? bmse000544 2 25 1 30.487 1 1 1 C8 ? bmse000544 2 25 1 30.487 1 1 1 C7 ? bmse000544 2 26 1 27.746 1 1 1 C31 ? bmse000544 2 26 1 27.746 1 1 1 C27 ? bmse000544 2 26 1 27.746 1 1 1 C29 ? bmse000544 2 26 1 27.746 1 1 1 C26 ? bmse000544 2 26 1 27.746 1 1 1 C25 ? bmse000544 2 26 1 27.746 1 1 1 C30 ? bmse000544 2 26 1 27.746 1 1 1 C28 ? bmse000544 2 26 1 27.746 1 1 1 C22 ? bmse000544 2 26 1 27.746 1 1 1 C20 ? bmse000544 2 26 1 27.746 1 1 1 C21 ? bmse000544 2 26 1 27.746 1 1 1 C19 ? bmse000544 2 26 1 27.746 1 1 1 C18 ? bmse000544 2 26 1 27.746 1 1 1 C17 ? bmse000544 2 26 1 27.746 1 1 1 C16 ? bmse000544 2 26 1 27.746 1 1 1 C15 ? bmse000544 2 26 1 27.746 1 1 1 C14 ? bmse000544 2 26 1 27.746 1 1 1 C13 ? bmse000544 2 26 1 27.746 1 1 1 C12 ? bmse000544 2 26 1 27.746 1 1 1 C11 ? bmse000544 2 26 1 27.746 1 1 1 C10 ? bmse000544 2 26 1 27.746 1 1 1 C9 ? bmse000544 2 26 1 27.746 1 1 1 C8 ? bmse000544 2 26 1 27.746 1 1 1 C7 ? bmse000544 2 27 1 26.955 1 1 1 C31 ? bmse000544 2 27 1 26.955 1 1 1 C27 ? bmse000544 2 27 1 26.955 1 1 1 C29 ? bmse000544 2 27 1 26.955 1 1 1 C26 ? bmse000544 2 27 1 26.955 1 1 1 C25 ? bmse000544 2 27 1 26.955 1 1 1 C30 ? bmse000544 2 27 1 26.955 1 1 1 C28 ? bmse000544 2 27 1 26.955 1 1 1 C22 ? bmse000544 2 27 1 26.955 1 1 1 C20 ? bmse000544 2 27 1 26.955 1 1 1 C21 ? bmse000544 2 27 1 26.955 1 1 1 C19 ? bmse000544 2 27 1 26.955 1 1 1 C18 ? bmse000544 2 27 1 26.955 1 1 1 C17 ? bmse000544 2 27 1 26.955 1 1 1 C16 ? bmse000544 2 27 1 26.955 1 1 1 C15 ? bmse000544 2 27 1 26.955 1 1 1 C14 ? bmse000544 2 27 1 26.955 1 1 1 C13 ? bmse000544 2 27 1 26.955 1 1 1 C12 ? bmse000544 2 27 1 26.955 1 1 1 C11 ? bmse000544 2 27 1 26.955 1 1 1 C10 ? bmse000544 2 27 1 26.955 1 1 1 C9 ? bmse000544 2 27 1 26.955 1 1 1 C8 ? bmse000544 2 27 1 26.955 1 1 1 C7 ? bmse000544 2 28 1 26.503 1 1 1 C31 ? bmse000544 2 28 1 26.503 1 1 1 C27 ? bmse000544 2 28 1 26.503 1 1 1 C29 ? bmse000544 2 28 1 26.503 1 1 1 C26 ? bmse000544 2 28 1 26.503 1 1 1 C25 ? bmse000544 2 28 1 26.503 1 1 1 C30 ? bmse000544 2 28 1 26.503 1 1 1 C28 ? bmse000544 2 28 1 26.503 1 1 1 C22 ? bmse000544 2 28 1 26.503 1 1 1 C20 ? bmse000544 2 28 1 26.503 1 1 1 C21 ? bmse000544 2 28 1 26.503 1 1 1 C19 ? bmse000544 2 28 1 26.503 1 1 1 C18 ? bmse000544 2 28 1 26.503 1 1 1 C17 ? bmse000544 2 28 1 26.503 1 1 1 C16 ? bmse000544 2 28 1 26.503 1 1 1 C15 ? bmse000544 2 28 1 26.503 1 1 1 C14 ? bmse000544 2 28 1 26.503 1 1 1 C13 ? bmse000544 2 28 1 26.503 1 1 1 C12 ? bmse000544 2 28 1 26.503 1 1 1 C11 ? bmse000544 2 28 1 26.503 1 1 1 C10 ? bmse000544 2 28 1 26.503 1 1 1 C9 ? bmse000544 2 28 1 26.503 1 1 1 C8 ? bmse000544 2 28 1 26.503 1 1 1 C7 ? bmse000544 2 29 1 25.497 1 1 1 C2 ? bmse000544 2 29 1 25.497 1 1 1 C3 ? bmse000544 2 30 1 25.379 1 1 1 C31 ? bmse000544 2 30 1 25.379 1 1 1 C27 ? bmse000544 2 30 1 25.379 1 1 1 C29 ? bmse000544 2 30 1 25.379 1 1 1 C26 ? bmse000544 2 30 1 25.379 1 1 1 C25 ? bmse000544 2 30 1 25.379 1 1 1 C30 ? bmse000544 2 30 1 25.379 1 1 1 C28 ? bmse000544 2 30 1 25.379 1 1 1 C22 ? bmse000544 2 30 1 25.379 1 1 1 C20 ? bmse000544 2 30 1 25.379 1 1 1 C21 ? bmse000544 2 30 1 25.379 1 1 1 C19 ? bmse000544 2 30 1 25.379 1 1 1 C18 ? bmse000544 2 30 1 25.379 1 1 1 C17 ? bmse000544 2 30 1 25.379 1 1 1 C16 ? bmse000544 2 30 1 25.379 1 1 1 C15 ? bmse000544 2 30 1 25.379 1 1 1 C14 ? bmse000544 2 30 1 25.379 1 1 1 C13 ? bmse000544 2 30 1 25.379 1 1 1 C12 ? bmse000544 2 30 1 25.379 1 1 1 C11 ? bmse000544 2 30 1 25.379 1 1 1 C10 ? bmse000544 2 30 1 25.379 1 1 1 C9 ? bmse000544 2 30 1 25.379 1 1 1 C8 ? bmse000544 2 30 1 25.379 1 1 1 C7 ? bmse000544 2 31 1 25.241 1 1 1 C2 ? bmse000544 2 31 1 25.241 1 1 1 C3 ? bmse000544 2 32 1 23.703 1 1 1 C31 ? bmse000544 2 32 1 23.703 1 1 1 C27 ? bmse000544 2 32 1 23.703 1 1 1 C29 ? bmse000544 2 32 1 23.703 1 1 1 C26 ? bmse000544 2 32 1 23.703 1 1 1 C25 ? bmse000544 2 32 1 23.703 1 1 1 C30 ? bmse000544 2 32 1 23.703 1 1 1 C28 ? bmse000544 2 32 1 23.703 1 1 1 C22 ? bmse000544 2 32 1 23.703 1 1 1 C20 ? bmse000544 2 32 1 23.703 1 1 1 C21 ? bmse000544 2 32 1 23.703 1 1 1 C19 ? bmse000544 2 32 1 23.703 1 1 1 C18 ? bmse000544 2 32 1 23.703 1 1 1 C17 ? bmse000544 2 32 1 23.703 1 1 1 C16 ? bmse000544 2 32 1 23.703 1 1 1 C15 ? bmse000544 2 32 1 23.703 1 1 1 C14 ? bmse000544 2 32 1 23.703 1 1 1 C13 ? bmse000544 2 32 1 23.703 1 1 1 C12 ? bmse000544 2 32 1 23.703 1 1 1 C11 ? bmse000544 2 32 1 23.703 1 1 1 C10 ? bmse000544 2 32 1 23.703 1 1 1 C9 ? bmse000544 2 32 1 23.703 1 1 1 C8 ? bmse000544 2 32 1 23.703 1 1 1 C7 ? bmse000544 2 33 1 21.992 1 1 1 C5 ? bmse000544 2 34 1 21.382 1 1 1 C4 ? bmse000544 2 35 1 16.805 1 1 1 C1 ? bmse000544 2 36 1 14.526 1 1 1 C6 ? bmse000544 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000544 2 2 bmse000544 2 3 bmse000544 2 4 bmse000544 2 5 bmse000544 2 6 bmse000544 2 7 bmse000544 2 8 bmse000544 2 9 bmse000544 2 10 bmse000544 2 11 bmse000544 2 12 bmse000544 2 13 bmse000544 2 14 bmse000544 2 15 bmse000544 2 16 bmse000544 2 17 bmse000544 2 18 bmse000544 2 19 bmse000544 2 20 bmse000544 2 21 bmse000544 2 22 bmse000544 2 23 bmse000544 2 24 bmse000544 2 25 bmse000544 2 26 bmse000544 2 27 bmse000544 2 28 bmse000544 2 29 bmse000544 2 30 bmse000544 2 31 bmse000544 2 32 bmse000544 2 33 bmse000544 2 34 bmse000544 2 35 bmse000544 2 36 bmse000544 2 37 bmse000544 2 38 bmse000544 2 39 bmse000544 2 40 bmse000544 2 41 bmse000544 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 22.029 Height bmse000544 2 2 29.795 Height bmse000544 2 3 22.752 Height bmse000544 2 4 37.521 Height bmse000544 2 5 41.682 Height bmse000544 2 6 41.118 Height bmse000544 2 7 35.438 Height bmse000544 2 8 36.499 Height bmse000544 2 9 28.920 Height bmse000544 2 10 40.562 Height bmse000544 2 11 27.717 Height bmse000544 2 12 33.062 Height bmse000544 2 13 38.740 Height bmse000544 2 14 30.327 Height bmse000544 2 15 32.874 Height bmse000544 2 16 27.001 Height bmse000544 2 17 51.816 Height bmse000544 2 18 35.383 Height bmse000544 2 19 42.785 Height bmse000544 2 20 98.008 Height bmse000544 2 21 74.676 Height bmse000544 2 22 75.894 Height bmse000544 2 23 58.062 Height bmse000544 2 24 54.782 Height bmse000544 2 25 46.503 Height bmse000544 2 26 51.201 Height bmse000544 2 27 44.546 Height bmse000544 2 28 32.583 Height bmse000544 2 29 26.982 Height bmse000544 2 30 31.588 Height bmse000544 2 31 33.104 Height bmse000544 2 32 27.995 Height bmse000544 2 33 35.475 Height bmse000544 2 34 31.162 Height bmse000544 2 35 36.281 Height bmse000544 2 36 30.502 Height bmse000544 2 37 30.651 Height bmse000544 2 38 27.298 Height bmse000544 2 39 30.570 Height bmse000544 2 40 25.598 Height bmse000544 2 41 27.701 Height bmse000544 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 1 176.025 bmse000544 2 2 1 142.390 bmse000544 2 3 1 125.267 bmse000544 2 4 1 76.365 bmse000544 2 5 1 59.381 bmse000544 2 6 1 58.822 bmse000544 2 7 1 52.717 bmse000544 2 8 1 45.002 bmse000544 2 9 1 42.425 bmse000544 2 10 1 42.217 bmse000544 2 11 1 40.857 bmse000544 2 12 1 39.700 bmse000544 2 13 1 39.290 bmse000544 2 14 1 38.879 bmse000544 2 15 1 38.496 bmse000544 2 16 1 37.415 bmse000544 2 17 1 34.638 bmse000544 2 18 1 34.602 bmse000544 2 19 1 34.557 bmse000544 2 20 1 32.400 bmse000544 2 21 1 32.374 bmse000544 2 22 1 32.356 bmse000544 2 23 1 32.296 bmse000544 2 24 1 32.166 bmse000544 2 25 1 32.074 bmse000544 2 26 1 31.957 bmse000544 2 27 1 31.811 bmse000544 2 28 1 30.928 bmse000544 2 29 1 30.705 bmse000544 2 30 1 30.509 bmse000544 2 31 1 27.770 bmse000544 2 32 1 26.975 bmse000544 2 33 1 26.533 bmse000544 2 34 1 25.522 bmse000544 2 35 1 25.405 bmse000544 2 36 1 25.265 bmse000544 2 37 1 23.729 bmse000544 2 38 1 22.024 bmse000544 2 39 1 21.411 bmse000544 2 40 1 16.835 bmse000544 2 41 1 14.542 bmse000544 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 bmse000544 _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 bmse000544 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 bmse000544 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 3 2 bmse000544 3 3 bmse000544 3 4 bmse000544 3 5 bmse000544 3 6 bmse000544 3 7 bmse000544 3 8 bmse000544 3 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 1 125.149 s bmse000544 3 2 1 76.352 s bmse000544 3 3 1 59.359 s bmse000544 3 4 1 58.804 s bmse000544 3 5 1 52.697 s bmse000544 3 6 1 38.477 s bmse000544 3 7 1 34.537 s bmse000544 3 8 1 30.692 s bmse000544 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 1 125.149 1 1 1 C24 bmse000544 3 2 1 76.352 1 1 1 C36 bmse000544 3 3 1 59.359 1 1 1 C39 bmse000544 3 4 1 58.804 1 1 1 C38 bmse000544 3 5 1 52.697 1 1 1 C40 bmse000544 3 6 1 38.477 1 1 1 C34 bmse000544 3 7 1 34.537 1 1 1 C37 bmse000544 3 8 1 30.692 1 1 1 C33 bmse000544 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 bmse000544 _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 bmse000544 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 bmse000544 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 4 2 bmse000544 4 3 bmse000544 4 4 bmse000544 4 5 bmse000544 4 6 bmse000544 4 7 bmse000544 4 8 bmse000544 4 9 bmse000544 4 10 bmse000544 4 11 bmse000544 4 12 bmse000544 4 13 bmse000544 4 14 bmse000544 4 15 bmse000544 4 16 bmse000544 4 17 bmse000544 4 18 bmse000544 4 19 bmse000544 4 20 bmse000544 4 21 bmse000544 4 22 bmse000544 4 23 bmse000544 4 24 bmse000544 4 25 bmse000544 4 26 bmse000544 4 27 bmse000544 4 28 bmse000544 4 29 bmse000544 4 30 bmse000544 4 31 bmse000544 4 32 bmse000544 4 33 bmse000544 4 34 bmse000544 4 35 bmse000544 4 36 bmse000544 4 37 bmse000544 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 125.147 positive s bmse000544 4 2 1 76.350 positive s bmse000544 4 3 1 59.357 positive s bmse000544 4 4 1 58.802 positive s bmse000544 4 5 1 52.695 positive s bmse000544 4 6 1 42.406 negative s bmse000544 4 7 1 42.135 negative s bmse000544 4 8 1 40.832 negative s bmse000544 4 9 1 39.672 negative s bmse000544 4 10 1 38.857 negative s bmse000544 4 11 1 39.475 positive s bmse000544 4 12 1 37.402 negative s bmse000544 4 13 1 34.612 negative s bmse000544 4 14 1 34.577 negative s bmse000544 4 15 1 34.535 positive s bmse000544 4 16 1 32.384 negative s bmse000544 4 17 1 32.349 negative s bmse000544 4 18 1 32.335 negative s bmse000544 4 19 1 32.279 negative s bmse000544 4 20 1 32.145 negative s bmse000544 4 21 1 32.061 negative s bmse000544 4 22 1 31.941 negative s bmse000544 4 23 1 31.794 negative s bmse000544 4 24 1 30.908 negative s bmse000544 4 25 1 30.690 positive s bmse000544 4 26 1 30.487 negative s bmse000544 4 27 1 27.746 negative s bmse000544 4 28 1 26.959 negative s bmse000544 4 29 1 26.509 negative s bmse000544 4 30 1 25.504 positive s bmse000544 4 31 1 25.384 negative s bmse000544 4 32 1 25.244 positive s bmse000544 4 33 1 23.705 negative s bmse000544 4 34 1 22.997 positive s bmse000544 4 35 1 21.386 positive s bmse000544 4 36 1 16.811 positive s bmse000544 4 37 1 14.526 positive s bmse000544 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 1 125.147 1 1 1 C24 bmse000544 4 2 1 76.350 1 1 1 C36 bmse000544 4 3 1 59.357 1 1 1 C39 bmse000544 4 4 1 58.802 1 1 1 C38 bmse000544 4 5 1 52.695 1 1 1 C40 bmse000544 4 6 1 42.406 1 1 1 C31 bmse000544 4 6 1 42.406 1 1 1 C27 bmse000544 4 6 1 42.406 1 1 1 C29 bmse000544 4 6 1 42.406 1 1 1 C26 bmse000544 4 6 1 42.406 1 1 1 C25 bmse000544 4 6 1 42.406 1 1 1 C30 bmse000544 4 6 1 42.406 1 1 1 C28 bmse000544 4 6 1 42.406 1 1 1 C22 bmse000544 4 6 1 42.406 1 1 1 C20 bmse000544 4 6 1 42.406 1 1 1 C21 bmse000544 4 6 1 42.406 1 1 1 C19 bmse000544 4 6 1 42.406 1 1 1 C18 bmse000544 4 6 1 42.406 1 1 1 C17 bmse000544 4 6 1 42.406 1 1 1 C16 bmse000544 4 6 1 42.406 1 1 1 C15 bmse000544 4 6 1 42.406 1 1 1 C14 bmse000544 4 6 1 42.406 1 1 1 C13 bmse000544 4 6 1 42.406 1 1 1 C12 bmse000544 4 6 1 42.406 1 1 1 C11 bmse000544 4 6 1 42.406 1 1 1 C10 bmse000544 4 6 1 42.406 1 1 1 C9 bmse000544 4 6 1 42.406 1 1 1 C8 bmse000544 4 6 1 42.406 1 1 1 C7 bmse000544 4 7 1 42.135 1 1 1 C31 bmse000544 4 7 1 42.135 1 1 1 C27 bmse000544 4 7 1 42.135 1 1 1 C29 bmse000544 4 7 1 42.135 1 1 1 C26 bmse000544 4 7 1 42.135 1 1 1 C25 bmse000544 4 7 1 42.135 1 1 1 C30 bmse000544 4 7 1 42.135 1 1 1 C28 bmse000544 4 7 1 42.135 1 1 1 C22 bmse000544 4 7 1 42.135 1 1 1 C20 bmse000544 4 7 1 42.135 1 1 1 C21 bmse000544 4 7 1 42.135 1 1 1 C19 bmse000544 4 7 1 42.135 1 1 1 C18 bmse000544 4 7 1 42.135 1 1 1 C17 bmse000544 4 7 1 42.135 1 1 1 C16 bmse000544 4 7 1 42.135 1 1 1 C15 bmse000544 4 7 1 42.135 1 1 1 C14 bmse000544 4 7 1 42.135 1 1 1 C13 bmse000544 4 7 1 42.135 1 1 1 C12 bmse000544 4 7 1 42.135 1 1 1 C11 bmse000544 4 7 1 42.135 1 1 1 C10 bmse000544 4 7 1 42.135 1 1 1 C9 bmse000544 4 7 1 42.135 1 1 1 C8 bmse000544 4 7 1 42.135 1 1 1 C7 bmse000544 4 8 1 40.832 1 1 1 C32 bmse000544 4 9 1 39.672 1 1 1 C31 bmse000544 4 9 1 39.672 1 1 1 C27 bmse000544 4 9 1 39.672 1 1 1 C29 bmse000544 4 9 1 39.672 1 1 1 C26 bmse000544 4 9 1 39.672 1 1 1 C25 bmse000544 4 9 1 39.672 1 1 1 C30 bmse000544 4 9 1 39.672 1 1 1 C28 bmse000544 4 9 1 39.672 1 1 1 C22 bmse000544 4 9 1 39.672 1 1 1 C20 bmse000544 4 9 1 39.672 1 1 1 C21 bmse000544 4 9 1 39.672 1 1 1 C19 bmse000544 4 9 1 39.672 1 1 1 C18 bmse000544 4 9 1 39.672 1 1 1 C17 bmse000544 4 9 1 39.672 1 1 1 C16 bmse000544 4 9 1 39.672 1 1 1 C15 bmse000544 4 9 1 39.672 1 1 1 C14 bmse000544 4 9 1 39.672 1 1 1 C13 bmse000544 4 9 1 39.672 1 1 1 C12 bmse000544 4 9 1 39.672 1 1 1 C11 bmse000544 4 9 1 39.672 1 1 1 C10 bmse000544 4 9 1 39.672 1 1 1 C9 bmse000544 4 9 1 39.672 1 1 1 C8 bmse000544 4 9 1 39.672 1 1 1 C7 bmse000544 4 10 1 38.857 1 1 1 C31 bmse000544 4 10 1 38.857 1 1 1 C27 bmse000544 4 10 1 38.857 1 1 1 C29 bmse000544 4 10 1 38.857 1 1 1 C26 bmse000544 4 10 1 38.857 1 1 1 C25 bmse000544 4 10 1 38.857 1 1 1 C30 bmse000544 4 10 1 38.857 1 1 1 C28 bmse000544 4 10 1 38.857 1 1 1 C22 bmse000544 4 10 1 38.857 1 1 1 C20 bmse000544 4 10 1 38.857 1 1 1 C21 bmse000544 4 10 1 38.857 1 1 1 C19 bmse000544 4 10 1 38.857 1 1 1 C18 bmse000544 4 10 1 38.857 1 1 1 C17 bmse000544 4 10 1 38.857 1 1 1 C16 bmse000544 4 10 1 38.857 1 1 1 C15 bmse000544 4 10 1 38.857 1 1 1 C14 bmse000544 4 10 1 38.857 1 1 1 C13 bmse000544 4 10 1 38.857 1 1 1 C12 bmse000544 4 10 1 38.857 1 1 1 C11 bmse000544 4 10 1 38.857 1 1 1 C10 bmse000544 4 10 1 38.857 1 1 1 C9 bmse000544 4 10 1 38.857 1 1 1 C8 bmse000544 4 10 1 38.857 1 1 1 C7 bmse000544 4 11 1 39.475 1 1 1 C34 bmse000544 4 12 1 37.402 1 1 1 C23 bmse000544 4 13 1 34.612 1 1 1 C31 bmse000544 4 13 1 34.612 1 1 1 C27 bmse000544 4 13 1 34.612 1 1 1 C29 bmse000544 4 13 1 34.612 1 1 1 C26 bmse000544 4 13 1 34.612 1 1 1 C25 bmse000544 4 13 1 34.612 1 1 1 C30 bmse000544 4 13 1 34.612 1 1 1 C28 bmse000544 4 13 1 34.612 1 1 1 C22 bmse000544 4 13 1 34.612 1 1 1 C20 bmse000544 4 13 1 34.612 1 1 1 C21 bmse000544 4 13 1 34.612 1 1 1 C19 bmse000544 4 13 1 34.612 1 1 1 C18 bmse000544 4 13 1 34.612 1 1 1 C17 bmse000544 4 13 1 34.612 1 1 1 C16 bmse000544 4 13 1 34.612 1 1 1 C15 bmse000544 4 13 1 34.612 1 1 1 C14 bmse000544 4 13 1 34.612 1 1 1 C13 bmse000544 4 13 1 34.612 1 1 1 C12 bmse000544 4 13 1 34.612 1 1 1 C11 bmse000544 4 13 1 34.612 1 1 1 C10 bmse000544 4 13 1 34.612 1 1 1 C9 bmse000544 4 13 1 34.612 1 1 1 C8 bmse000544 4 13 1 34.612 1 1 1 C7 bmse000544 4 14 1 34.577 1 1 1 C31 bmse000544 4 14 1 34.577 1 1 1 C27 bmse000544 4 14 1 34.577 1 1 1 C29 bmse000544 4 14 1 34.577 1 1 1 C26 bmse000544 4 14 1 34.577 1 1 1 C25 bmse000544 4 14 1 34.577 1 1 1 C30 bmse000544 4 14 1 34.577 1 1 1 C28 bmse000544 4 14 1 34.577 1 1 1 C22 bmse000544 4 14 1 34.577 1 1 1 C20 bmse000544 4 14 1 34.577 1 1 1 C21 bmse000544 4 14 1 34.577 1 1 1 C19 bmse000544 4 14 1 34.577 1 1 1 C18 bmse000544 4 14 1 34.577 1 1 1 C17 bmse000544 4 14 1 34.577 1 1 1 C16 bmse000544 4 14 1 34.577 1 1 1 C15 bmse000544 4 14 1 34.577 1 1 1 C14 bmse000544 4 14 1 34.577 1 1 1 C13 bmse000544 4 14 1 34.577 1 1 1 C12 bmse000544 4 14 1 34.577 1 1 1 C11 bmse000544 4 14 1 34.577 1 1 1 C10 bmse000544 4 14 1 34.577 1 1 1 C9 bmse000544 4 14 1 34.577 1 1 1 C8 bmse000544 4 14 1 34.577 1 1 1 C7 bmse000544 4 15 1 34.535 1 1 1 C37 bmse000544 4 16 1 32.384 1 1 1 C31 bmse000544 4 16 1 32.384 1 1 1 C27 bmse000544 4 16 1 32.384 1 1 1 C29 bmse000544 4 16 1 32.384 1 1 1 C26 bmse000544 4 16 1 32.384 1 1 1 C25 bmse000544 4 16 1 32.384 1 1 1 C30 bmse000544 4 16 1 32.384 1 1 1 C28 bmse000544 4 16 1 32.384 1 1 1 C22 bmse000544 4 16 1 32.384 1 1 1 C20 bmse000544 4 16 1 32.384 1 1 1 C21 bmse000544 4 16 1 32.384 1 1 1 C19 bmse000544 4 16 1 32.384 1 1 1 C18 bmse000544 4 16 1 32.384 1 1 1 C17 bmse000544 4 16 1 32.384 1 1 1 C16 bmse000544 4 16 1 32.384 1 1 1 C15 bmse000544 4 16 1 32.384 1 1 1 C14 bmse000544 4 16 1 32.384 1 1 1 C13 bmse000544 4 16 1 32.384 1 1 1 C12 bmse000544 4 16 1 32.384 1 1 1 C11 bmse000544 4 16 1 32.384 1 1 1 C10 bmse000544 4 16 1 32.384 1 1 1 C9 bmse000544 4 16 1 32.384 1 1 1 C8 bmse000544 4 16 1 32.384 1 1 1 C7 bmse000544 4 17 1 32.349 1 1 1 C31 bmse000544 4 17 1 32.349 1 1 1 C27 bmse000544 4 17 1 32.349 1 1 1 C29 bmse000544 4 17 1 32.349 1 1 1 C26 bmse000544 4 17 1 32.349 1 1 1 C25 bmse000544 4 17 1 32.349 1 1 1 C30 bmse000544 4 17 1 32.349 1 1 1 C28 bmse000544 4 17 1 32.349 1 1 1 C22 bmse000544 4 17 1 32.349 1 1 1 C20 bmse000544 4 17 1 32.349 1 1 1 C21 bmse000544 4 17 1 32.349 1 1 1 C19 bmse000544 4 17 1 32.349 1 1 1 C18 bmse000544 4 17 1 32.349 1 1 1 C17 bmse000544 4 17 1 32.349 1 1 1 C16 bmse000544 4 17 1 32.349 1 1 1 C15 bmse000544 4 17 1 32.349 1 1 1 C14 bmse000544 4 17 1 32.349 1 1 1 C13 bmse000544 4 17 1 32.349 1 1 1 C12 bmse000544 4 17 1 32.349 1 1 1 C11 bmse000544 4 17 1 32.349 1 1 1 C10 bmse000544 4 17 1 32.349 1 1 1 C9 bmse000544 4 17 1 32.349 1 1 1 C8 bmse000544 4 17 1 32.349 1 1 1 C7 bmse000544 4 18 1 32.335 1 1 1 C31 bmse000544 4 18 1 32.335 1 1 1 C27 bmse000544 4 18 1 32.335 1 1 1 C29 bmse000544 4 18 1 32.335 1 1 1 C26 bmse000544 4 18 1 32.335 1 1 1 C25 bmse000544 4 18 1 32.335 1 1 1 C30 bmse000544 4 18 1 32.335 1 1 1 C28 bmse000544 4 18 1 32.335 1 1 1 C22 bmse000544 4 18 1 32.335 1 1 1 C20 bmse000544 4 18 1 32.335 1 1 1 C21 bmse000544 4 18 1 32.335 1 1 1 C19 bmse000544 4 18 1 32.335 1 1 1 C18 bmse000544 4 18 1 32.335 1 1 1 C17 bmse000544 4 18 1 32.335 1 1 1 C16 bmse000544 4 18 1 32.335 1 1 1 C15 bmse000544 4 18 1 32.335 1 1 1 C14 bmse000544 4 18 1 32.335 1 1 1 C13 bmse000544 4 18 1 32.335 1 1 1 C12 bmse000544 4 18 1 32.335 1 1 1 C11 bmse000544 4 18 1 32.335 1 1 1 C10 bmse000544 4 18 1 32.335 1 1 1 C9 bmse000544 4 18 1 32.335 1 1 1 C8 bmse000544 4 18 1 32.335 1 1 1 C7 bmse000544 4 19 1 32.279 1 1 1 C31 bmse000544 4 19 1 32.279 1 1 1 C27 bmse000544 4 19 1 32.279 1 1 1 C29 bmse000544 4 19 1 32.279 1 1 1 C26 bmse000544 4 19 1 32.279 1 1 1 C25 bmse000544 4 19 1 32.279 1 1 1 C30 bmse000544 4 19 1 32.279 1 1 1 C28 bmse000544 4 19 1 32.279 1 1 1 C22 bmse000544 4 19 1 32.279 1 1 1 C20 bmse000544 4 19 1 32.279 1 1 1 C21 bmse000544 4 19 1 32.279 1 1 1 C19 bmse000544 4 19 1 32.279 1 1 1 C18 bmse000544 4 19 1 32.279 1 1 1 C17 bmse000544 4 19 1 32.279 1 1 1 C16 bmse000544 4 19 1 32.279 1 1 1 C15 bmse000544 4 19 1 32.279 1 1 1 C14 bmse000544 4 19 1 32.279 1 1 1 C13 bmse000544 4 19 1 32.279 1 1 1 C12 bmse000544 4 19 1 32.279 1 1 1 C11 bmse000544 4 19 1 32.279 1 1 1 C10 bmse000544 4 19 1 32.279 1 1 1 C9 bmse000544 4 19 1 32.279 1 1 1 C8 bmse000544 4 19 1 32.279 1 1 1 C7 bmse000544 4 20 1 32.145 1 1 1 C31 bmse000544 4 20 1 32.145 1 1 1 C27 bmse000544 4 20 1 32.145 1 1 1 C29 bmse000544 4 20 1 32.145 1 1 1 C26 bmse000544 4 20 1 32.145 1 1 1 C25 bmse000544 4 20 1 32.145 1 1 1 C30 bmse000544 4 20 1 32.145 1 1 1 C28 bmse000544 4 20 1 32.145 1 1 1 C22 bmse000544 4 20 1 32.145 1 1 1 C20 bmse000544 4 20 1 32.145 1 1 1 C21 bmse000544 4 20 1 32.145 1 1 1 C19 bmse000544 4 20 1 32.145 1 1 1 C18 bmse000544 4 20 1 32.145 1 1 1 C17 bmse000544 4 20 1 32.145 1 1 1 C16 bmse000544 4 20 1 32.145 1 1 1 C15 bmse000544 4 20 1 32.145 1 1 1 C14 bmse000544 4 20 1 32.145 1 1 1 C13 bmse000544 4 20 1 32.145 1 1 1 C12 bmse000544 4 20 1 32.145 1 1 1 C11 bmse000544 4 20 1 32.145 1 1 1 C10 bmse000544 4 20 1 32.145 1 1 1 C9 bmse000544 4 20 1 32.145 1 1 1 C8 bmse000544 4 20 1 32.145 1 1 1 C7 bmse000544 4 21 1 32.061 1 1 1 C31 bmse000544 4 21 1 32.061 1 1 1 C27 bmse000544 4 21 1 32.061 1 1 1 C29 bmse000544 4 21 1 32.061 1 1 1 C26 bmse000544 4 21 1 32.061 1 1 1 C25 bmse000544 4 21 1 32.061 1 1 1 C30 bmse000544 4 21 1 32.061 1 1 1 C28 bmse000544 4 21 1 32.061 1 1 1 C22 bmse000544 4 21 1 32.061 1 1 1 C20 bmse000544 4 21 1 32.061 1 1 1 C21 bmse000544 4 21 1 32.061 1 1 1 C19 bmse000544 4 21 1 32.061 1 1 1 C18 bmse000544 4 21 1 32.061 1 1 1 C17 bmse000544 4 21 1 32.061 1 1 1 C16 bmse000544 4 21 1 32.061 1 1 1 C15 bmse000544 4 21 1 32.061 1 1 1 C14 bmse000544 4 21 1 32.061 1 1 1 C13 bmse000544 4 21 1 32.061 1 1 1 C12 bmse000544 4 21 1 32.061 1 1 1 C11 bmse000544 4 21 1 32.061 1 1 1 C10 bmse000544 4 21 1 32.061 1 1 1 C9 bmse000544 4 21 1 32.061 1 1 1 C8 bmse000544 4 21 1 32.061 1 1 1 C7 bmse000544 4 22 1 31.941 1 1 1 C31 bmse000544 4 22 1 31.941 1 1 1 C27 bmse000544 4 22 1 31.941 1 1 1 C29 bmse000544 4 22 1 31.941 1 1 1 C26 bmse000544 4 22 1 31.941 1 1 1 C25 bmse000544 4 22 1 31.941 1 1 1 C30 bmse000544 4 22 1 31.941 1 1 1 C28 bmse000544 4 22 1 31.941 1 1 1 C22 bmse000544 4 22 1 31.941 1 1 1 C20 bmse000544 4 22 1 31.941 1 1 1 C21 bmse000544 4 22 1 31.941 1 1 1 C19 bmse000544 4 22 1 31.941 1 1 1 C18 bmse000544 4 22 1 31.941 1 1 1 C17 bmse000544 4 22 1 31.941 1 1 1 C16 bmse000544 4 22 1 31.941 1 1 1 C15 bmse000544 4 22 1 31.941 1 1 1 C14 bmse000544 4 22 1 31.941 1 1 1 C13 bmse000544 4 22 1 31.941 1 1 1 C12 bmse000544 4 22 1 31.941 1 1 1 C11 bmse000544 4 22 1 31.941 1 1 1 C10 bmse000544 4 22 1 31.941 1 1 1 C9 bmse000544 4 22 1 31.941 1 1 1 C8 bmse000544 4 22 1 31.941 1 1 1 C7 bmse000544 4 23 1 31.794 1 1 1 C31 bmse000544 4 23 1 31.794 1 1 1 C27 bmse000544 4 23 1 31.794 1 1 1 C29 bmse000544 4 23 1 31.794 1 1 1 C26 bmse000544 4 23 1 31.794 1 1 1 C25 bmse000544 4 23 1 31.794 1 1 1 C30 bmse000544 4 23 1 31.794 1 1 1 C28 bmse000544 4 23 1 31.794 1 1 1 C22 bmse000544 4 23 1 31.794 1 1 1 C20 bmse000544 4 23 1 31.794 1 1 1 C21 bmse000544 4 23 1 31.794 1 1 1 C19 bmse000544 4 23 1 31.794 1 1 1 C18 bmse000544 4 23 1 31.794 1 1 1 C17 bmse000544 4 23 1 31.794 1 1 1 C16 bmse000544 4 23 1 31.794 1 1 1 C15 bmse000544 4 23 1 31.794 1 1 1 C14 bmse000544 4 23 1 31.794 1 1 1 C13 bmse000544 4 23 1 31.794 1 1 1 C12 bmse000544 4 23 1 31.794 1 1 1 C11 bmse000544 4 23 1 31.794 1 1 1 C10 bmse000544 4 23 1 31.794 1 1 1 C9 bmse000544 4 23 1 31.794 1 1 1 C8 bmse000544 4 23 1 31.794 1 1 1 C7 bmse000544 4 24 1 30.908 1 1 1 C31 bmse000544 4 24 1 30.908 1 1 1 C27 bmse000544 4 24 1 30.908 1 1 1 C29 bmse000544 4 24 1 30.908 1 1 1 C26 bmse000544 4 24 1 30.908 1 1 1 C25 bmse000544 4 24 1 30.908 1 1 1 C30 bmse000544 4 24 1 30.908 1 1 1 C28 bmse000544 4 24 1 30.908 1 1 1 C22 bmse000544 4 24 1 30.908 1 1 1 C20 bmse000544 4 24 1 30.908 1 1 1 C21 bmse000544 4 24 1 30.908 1 1 1 C19 bmse000544 4 24 1 30.908 1 1 1 C18 bmse000544 4 24 1 30.908 1 1 1 C17 bmse000544 4 24 1 30.908 1 1 1 C16 bmse000544 4 24 1 30.908 1 1 1 C15 bmse000544 4 24 1 30.908 1 1 1 C14 bmse000544 4 24 1 30.908 1 1 1 C13 bmse000544 4 24 1 30.908 1 1 1 C12 bmse000544 4 24 1 30.908 1 1 1 C11 bmse000544 4 24 1 30.908 1 1 1 C10 bmse000544 4 24 1 30.908 1 1 1 C9 bmse000544 4 24 1 30.908 1 1 1 C8 bmse000544 4 24 1 30.908 1 1 1 C7 bmse000544 4 25 1 30.690 1 1 1 C33 bmse000544 4 26 1 30.487 1 1 1 C31 bmse000544 4 26 1 30.487 1 1 1 C27 bmse000544 4 26 1 30.487 1 1 1 C29 bmse000544 4 26 1 30.487 1 1 1 C26 bmse000544 4 26 1 30.487 1 1 1 C25 bmse000544 4 26 1 30.487 1 1 1 C30 bmse000544 4 26 1 30.487 1 1 1 C28 bmse000544 4 26 1 30.487 1 1 1 C22 bmse000544 4 26 1 30.487 1 1 1 C20 bmse000544 4 26 1 30.487 1 1 1 C21 bmse000544 4 26 1 30.487 1 1 1 C19 bmse000544 4 26 1 30.487 1 1 1 C18 bmse000544 4 26 1 30.487 1 1 1 C17 bmse000544 4 26 1 30.487 1 1 1 C16 bmse000544 4 26 1 30.487 1 1 1 C15 bmse000544 4 26 1 30.487 1 1 1 C14 bmse000544 4 26 1 30.487 1 1 1 C13 bmse000544 4 26 1 30.487 1 1 1 C12 bmse000544 4 26 1 30.487 1 1 1 C11 bmse000544 4 26 1 30.487 1 1 1 C10 bmse000544 4 26 1 30.487 1 1 1 C9 bmse000544 4 26 1 30.487 1 1 1 C8 bmse000544 4 26 1 30.487 1 1 1 C7 bmse000544 4 27 1 27.746 1 1 1 C31 bmse000544 4 27 1 27.746 1 1 1 C27 bmse000544 4 27 1 27.746 1 1 1 C29 bmse000544 4 27 1 27.746 1 1 1 C26 bmse000544 4 27 1 27.746 1 1 1 C25 bmse000544 4 27 1 27.746 1 1 1 C30 bmse000544 4 27 1 27.746 1 1 1 C28 bmse000544 4 27 1 27.746 1 1 1 C22 bmse000544 4 27 1 27.746 1 1 1 C20 bmse000544 4 27 1 27.746 1 1 1 C21 bmse000544 4 27 1 27.746 1 1 1 C19 bmse000544 4 27 1 27.746 1 1 1 C18 bmse000544 4 27 1 27.746 1 1 1 C17 bmse000544 4 27 1 27.746 1 1 1 C16 bmse000544 4 27 1 27.746 1 1 1 C15 bmse000544 4 27 1 27.746 1 1 1 C14 bmse000544 4 27 1 27.746 1 1 1 C13 bmse000544 4 27 1 27.746 1 1 1 C12 bmse000544 4 27 1 27.746 1 1 1 C11 bmse000544 4 27 1 27.746 1 1 1 C10 bmse000544 4 27 1 27.746 1 1 1 C9 bmse000544 4 27 1 27.746 1 1 1 C8 bmse000544 4 27 1 27.746 1 1 1 C7 bmse000544 4 28 1 26.959 1 1 1 C31 bmse000544 4 28 1 26.959 1 1 1 C27 bmse000544 4 28 1 26.959 1 1 1 C29 bmse000544 4 28 1 26.959 1 1 1 C26 bmse000544 4 28 1 26.959 1 1 1 C25 bmse000544 4 28 1 26.959 1 1 1 C30 bmse000544 4 28 1 26.959 1 1 1 C28 bmse000544 4 28 1 26.959 1 1 1 C22 bmse000544 4 28 1 26.959 1 1 1 C20 bmse000544 4 28 1 26.959 1 1 1 C21 bmse000544 4 28 1 26.959 1 1 1 C19 bmse000544 4 28 1 26.959 1 1 1 C18 bmse000544 4 28 1 26.959 1 1 1 C17 bmse000544 4 28 1 26.959 1 1 1 C16 bmse000544 4 28 1 26.959 1 1 1 C15 bmse000544 4 28 1 26.959 1 1 1 C14 bmse000544 4 28 1 26.959 1 1 1 C13 bmse000544 4 28 1 26.959 1 1 1 C12 bmse000544 4 28 1 26.959 1 1 1 C11 bmse000544 4 28 1 26.959 1 1 1 C10 bmse000544 4 28 1 26.959 1 1 1 C9 bmse000544 4 28 1 26.959 1 1 1 C8 bmse000544 4 28 1 26.959 1 1 1 C7 bmse000544 4 29 1 26.509 1 1 1 C31 bmse000544 4 29 1 26.509 1 1 1 C27 bmse000544 4 29 1 26.509 1 1 1 C29 bmse000544 4 29 1 26.509 1 1 1 C26 bmse000544 4 29 1 26.509 1 1 1 C25 bmse000544 4 29 1 26.509 1 1 1 C30 bmse000544 4 29 1 26.509 1 1 1 C28 bmse000544 4 29 1 26.509 1 1 1 C22 bmse000544 4 29 1 26.509 1 1 1 C20 bmse000544 4 29 1 26.509 1 1 1 C21 bmse000544 4 29 1 26.509 1 1 1 C19 bmse000544 4 29 1 26.509 1 1 1 C18 bmse000544 4 29 1 26.509 1 1 1 C17 bmse000544 4 29 1 26.509 1 1 1 C16 bmse000544 4 29 1 26.509 1 1 1 C15 bmse000544 4 29 1 26.509 1 1 1 C14 bmse000544 4 29 1 26.509 1 1 1 C13 bmse000544 4 29 1 26.509 1 1 1 C12 bmse000544 4 29 1 26.509 1 1 1 C11 bmse000544 4 29 1 26.509 1 1 1 C10 bmse000544 4 29 1 26.509 1 1 1 C9 bmse000544 4 29 1 26.509 1 1 1 C8 bmse000544 4 29 1 26.509 1 1 1 C7 bmse000544 4 30 1 25.504 1 1 1 C2 bmse000544 4 30 1 25.504 1 1 1 C3 bmse000544 4 31 1 25.384 1 1 1 C31 bmse000544 4 31 1 25.384 1 1 1 C27 bmse000544 4 31 1 25.384 1 1 1 C29 bmse000544 4 31 1 25.384 1 1 1 C26 bmse000544 4 31 1 25.384 1 1 1 C25 bmse000544 4 31 1 25.384 1 1 1 C30 bmse000544 4 31 1 25.384 1 1 1 C28 bmse000544 4 31 1 25.384 1 1 1 C22 bmse000544 4 31 1 25.384 1 1 1 C20 bmse000544 4 31 1 25.384 1 1 1 C21 bmse000544 4 31 1 25.384 1 1 1 C19 bmse000544 4 31 1 25.384 1 1 1 C18 bmse000544 4 31 1 25.384 1 1 1 C17 bmse000544 4 31 1 25.384 1 1 1 C16 bmse000544 4 31 1 25.384 1 1 1 C15 bmse000544 4 31 1 25.384 1 1 1 C14 bmse000544 4 31 1 25.384 1 1 1 C13 bmse000544 4 31 1 25.384 1 1 1 C12 bmse000544 4 31 1 25.384 1 1 1 C11 bmse000544 4 31 1 25.384 1 1 1 C10 bmse000544 4 31 1 25.384 1 1 1 C9 bmse000544 4 31 1 25.384 1 1 1 C8 bmse000544 4 31 1 25.384 1 1 1 C7 bmse000544 4 32 1 25.244 1 1 1 C2 bmse000544 4 32 1 25.244 1 1 1 C3 bmse000544 4 33 1 23.705 1 1 1 C31 bmse000544 4 33 1 23.705 1 1 1 C27 bmse000544 4 33 1 23.705 1 1 1 C29 bmse000544 4 33 1 23.705 1 1 1 C26 bmse000544 4 33 1 23.705 1 1 1 C25 bmse000544 4 33 1 23.705 1 1 1 C30 bmse000544 4 33 1 23.705 1 1 1 C28 bmse000544 4 33 1 23.705 1 1 1 C22 bmse000544 4 33 1 23.705 1 1 1 C20 bmse000544 4 33 1 23.705 1 1 1 C21 bmse000544 4 33 1 23.705 1 1 1 C19 bmse000544 4 33 1 23.705 1 1 1 C18 bmse000544 4 33 1 23.705 1 1 1 C17 bmse000544 4 33 1 23.705 1 1 1 C16 bmse000544 4 33 1 23.705 1 1 1 C15 bmse000544 4 33 1 23.705 1 1 1 C14 bmse000544 4 33 1 23.705 1 1 1 C13 bmse000544 4 33 1 23.705 1 1 1 C12 bmse000544 4 33 1 23.705 1 1 1 C11 bmse000544 4 33 1 23.705 1 1 1 C10 bmse000544 4 33 1 23.705 1 1 1 C9 bmse000544 4 33 1 23.705 1 1 1 C8 bmse000544 4 33 1 23.705 1 1 1 C7 bmse000544 4 34 1 22.997 1 1 1 C5 bmse000544 4 35 1 21.386 1 1 1 C4 bmse000544 4 36 1 16.811 1 1 1 C1 bmse000544 4 37 1 14.526 1 1 1 C6 bmse000544 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 bmse000544 _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' 4699.24812030075 bmse000544 5 2 C 13 'Full C' 21367.5213675214 bmse000544 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 bmse000544 5 3 $software_3 bmse000544 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 5 2 bmse000544 5 3 bmse000544 5 4 bmse000544 5 5 bmse000544 5 6 bmse000544 5 7 bmse000544 5 8 bmse000544 5 9 bmse000544 5 10 bmse000544 5 11 bmse000544 5 12 bmse000544 5 13 bmse000544 5 14 bmse000544 5 15 bmse000544 5 16 bmse000544 5 17 bmse000544 5 18 bmse000544 5 19 bmse000544 5 20 bmse000544 5 21 bmse000544 5 22 bmse000544 5 23 bmse000544 5 24 bmse000544 5 25 bmse000544 5 26 bmse000544 5 27 bmse000544 5 28 bmse000544 5 29 bmse000544 5 30 bmse000544 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 5.373 bmse000544 5 1 2 125.242 bmse000544 5 2 1 4.615 bmse000544 5 2 2 76.141 bmse000544 5 3 1 0.999 bmse000544 5 3 2 58.889 bmse000544 5 4 1 1.096 bmse000544 5 4 2 58.539 bmse000544 5 5 1 0.955 bmse000544 5 5 2 52.267 bmse000544 5 6 1 2.011 bmse000544 5 6 2 42.288 bmse000544 5 7 1 1.160 bmse000544 5 7 2 42.288 bmse000544 5 8 1 2.312 bmse000544 5 8 2 40.347 bmse000544 5 9 1 1.862 bmse000544 5 9 2 39.642 bmse000544 5 10 1 1.139 bmse000544 5 10 2 39.642 bmse000544 5 11 1 1.364 bmse000544 5 11 2 38.297 bmse000544 5 12 1 1.001 bmse000544 5 12 2 38.297 bmse000544 5 13 1 2.271 bmse000544 5 13 2 36.996 bmse000544 5 14 1 1.972 bmse000544 5 14 2 34.293 bmse000544 5 15 1 1.545 bmse000544 5 15 2 34.293 bmse000544 5 16 1 1.449 bmse000544 5 16 2 34.293 bmse000544 5 17 1 1.256 bmse000544 5 17 2 34.230 bmse000544 5 18 1 1.268 bmse000544 5 18 2 31.662 bmse000544 5 19 1 1.848 bmse000544 5 19 2 30.324 bmse000544 5 20 1 1.557 bmse000544 5 20 2 30.325 bmse000544 5 21 1 1.613 bmse000544 5 21 2 27.675 bmse000544 5 22 1 1.335 bmse000544 5 22 2 26.349 bmse000544 5 23 1 1.143 bmse000544 5 23 2 26.349 bmse000544 5 24 1 1.285 bmse000544 5 24 2 25.006 bmse000544 5 25 1 0.868 bmse000544 5 25 2 25.024 bmse000544 5 26 1 1.495 bmse000544 5 26 2 23.644 bmse000544 5 27 1 1.024 bmse000544 5 27 2 21.683 bmse000544 5 28 1 0.921 bmse000544 5 28 2 21.029 bmse000544 5 29 1 0.884 bmse000544 5 29 2 16.372 bmse000544 5 30 1 0.681 bmse000544 5 30 2 14.382 bmse000544 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 5.373 1 1 1 H98 ? bmse000544 5 1 2 125.242 1 1 1 C24 ? bmse000544 5 2 1 4.615 1 1 1 H117 ? bmse000544 5 2 2 76.141 1 1 1 C36 ? bmse000544 5 3 1 0.999 1 1 1 H120 ? bmse000544 5 3 1 0.999 1 1 1 H118 ? bmse000544 5 3 1 0.999 1 1 1 H121 ? bmse000544 5 3 1 0.999 1 1 1 H119 ? bmse000544 5 3 1 0.999 1 1 1 H111 ? bmse000544 5 3 1 0.999 1 1 1 H112 ? bmse000544 5 3 1 0.999 1 1 1 H103 ? bmse000544 5 3 1 0.999 1 1 1 H104 ? bmse000544 5 3 1 0.999 1 1 1 H107 ? bmse000544 5 3 1 0.999 1 1 1 H108 ? bmse000544 5 3 1 0.999 1 1 1 H101 ? bmse000544 5 3 1 0.999 1 1 1 H102 ? bmse000544 5 3 1 0.999 1 1 1 H99 ? bmse000544 5 3 1 0.999 1 1 1 H100 ? bmse000544 5 3 1 0.999 1 1 1 H116 ? bmse000544 5 3 1 0.999 1 1 1 H109 ? bmse000544 5 3 1 0.999 1 1 1 H110 ? bmse000544 5 3 1 0.999 1 1 1 H105 ? bmse000544 5 3 1 0.999 1 1 1 H106 ? bmse000544 5 3 1 0.999 1 1 1 H94 ? bmse000544 5 3 1 0.999 1 1 1 H95 ? bmse000544 5 3 1 0.999 1 1 1 H90 ? bmse000544 5 3 1 0.999 1 1 1 H91 ? bmse000544 5 3 1 0.999 1 1 1 H92 ? bmse000544 5 3 1 0.999 1 1 1 H93 ? bmse000544 5 3 1 0.999 1 1 1 H115 ? bmse000544 5 3 1 0.999 1 1 1 H54 ? bmse000544 5 3 1 0.999 1 1 1 H53 ? bmse000544 5 3 1 0.999 1 1 1 H52 ? bmse000544 5 3 1 0.999 1 1 1 H88 ? bmse000544 5 3 1 0.999 1 1 1 H89 ? bmse000544 5 3 1 0.999 1 1 1 H86 ? bmse000544 5 3 1 0.999 1 1 1 H87 ? bmse000544 5 3 1 0.999 1 1 1 H84 ? bmse000544 5 3 1 0.999 1 1 1 H85 ? bmse000544 5 3 1 0.999 1 1 1 H82 ? bmse000544 5 3 1 0.999 1 1 1 H83 ? bmse000544 5 3 1 0.999 1 1 1 H80 ? bmse000544 5 3 1 0.999 1 1 1 H81 ? bmse000544 5 3 1 0.999 1 1 1 H78 ? bmse000544 5 3 1 0.999 1 1 1 H79 ? bmse000544 5 3 1 0.999 1 1 1 H76 ? bmse000544 5 3 1 0.999 1 1 1 H77 ? bmse000544 5 3 1 0.999 1 1 1 H74 ? bmse000544 5 3 1 0.999 1 1 1 H75 ? bmse000544 5 3 1 0.999 1 1 1 H72 ? bmse000544 5 3 1 0.999 1 1 1 H73 ? bmse000544 5 3 1 0.999 1 1 1 H70 ? bmse000544 5 3 1 0.999 1 1 1 H71 ? bmse000544 5 3 1 0.999 1 1 1 H68 ? bmse000544 5 3 1 0.999 1 1 1 H69 ? bmse000544 5 3 1 0.999 1 1 1 H66 ? bmse000544 5 3 1 0.999 1 1 1 H67 ? bmse000544 5 3 1 0.999 1 1 1 H64 ? bmse000544 5 3 1 0.999 1 1 1 H65 ? bmse000544 5 3 2 58.889 1 1 1 C39 ? bmse000544 5 4 1 1.096 1 1 1 H120 ? bmse000544 5 4 1 1.096 1 1 1 H118 ? bmse000544 5 4 1 1.096 1 1 1 H121 ? bmse000544 5 4 1 1.096 1 1 1 H119 ? bmse000544 5 4 1 1.096 1 1 1 H111 ? bmse000544 5 4 1 1.096 1 1 1 H112 ? bmse000544 5 4 1 1.096 1 1 1 H103 ? bmse000544 5 4 1 1.096 1 1 1 H104 ? bmse000544 5 4 1 1.096 1 1 1 H107 ? bmse000544 5 4 1 1.096 1 1 1 H108 ? bmse000544 5 4 1 1.096 1 1 1 H101 ? bmse000544 5 4 1 1.096 1 1 1 H102 ? bmse000544 5 4 1 1.096 1 1 1 H99 ? bmse000544 5 4 1 1.096 1 1 1 H100 ? bmse000544 5 4 1 1.096 1 1 1 H116 ? bmse000544 5 4 1 1.096 1 1 1 H109 ? bmse000544 5 4 1 1.096 1 1 1 H110 ? bmse000544 5 4 1 1.096 1 1 1 H105 ? bmse000544 5 4 1 1.096 1 1 1 H106 ? bmse000544 5 4 1 1.096 1 1 1 H94 ? bmse000544 5 4 1 1.096 1 1 1 H95 ? bmse000544 5 4 1 1.096 1 1 1 H90 ? bmse000544 5 4 1 1.096 1 1 1 H91 ? bmse000544 5 4 1 1.096 1 1 1 H92 ? bmse000544 5 4 1 1.096 1 1 1 H93 ? bmse000544 5 4 1 1.096 1 1 1 H115 ? bmse000544 5 4 1 1.096 1 1 1 H54 ? bmse000544 5 4 1 1.096 1 1 1 H53 ? bmse000544 5 4 1 1.096 1 1 1 H52 ? bmse000544 5 4 1 1.096 1 1 1 H88 ? bmse000544 5 4 1 1.096 1 1 1 H89 ? bmse000544 5 4 1 1.096 1 1 1 H86 ? bmse000544 5 4 1 1.096 1 1 1 H87 ? bmse000544 5 4 1 1.096 1 1 1 H84 ? bmse000544 5 4 1 1.096 1 1 1 H85 ? bmse000544 5 4 1 1.096 1 1 1 H82 ? bmse000544 5 4 1 1.096 1 1 1 H83 ? bmse000544 5 4 1 1.096 1 1 1 H80 ? bmse000544 5 4 1 1.096 1 1 1 H81 ? bmse000544 5 4 1 1.096 1 1 1 H78 ? bmse000544 5 4 1 1.096 1 1 1 H79 ? bmse000544 5 4 1 1.096 1 1 1 H76 ? bmse000544 5 4 1 1.096 1 1 1 H77 ? bmse000544 5 4 1 1.096 1 1 1 H74 ? bmse000544 5 4 1 1.096 1 1 1 H75 ? bmse000544 5 4 1 1.096 1 1 1 H72 ? bmse000544 5 4 1 1.096 1 1 1 H73 ? bmse000544 5 4 1 1.096 1 1 1 H70 ? bmse000544 5 4 1 1.096 1 1 1 H71 ? bmse000544 5 4 1 1.096 1 1 1 H68 ? bmse000544 5 4 1 1.096 1 1 1 H69 ? bmse000544 5 4 1 1.096 1 1 1 H66 ? bmse000544 5 4 1 1.096 1 1 1 H67 ? bmse000544 5 4 1 1.096 1 1 1 H64 ? bmse000544 5 4 1 1.096 1 1 1 H65 ? bmse000544 5 4 2 58.539 1 1 1 C38 ? bmse000544 5 5 1 0.955 1 1 1 H120 ? bmse000544 5 5 1 0.955 1 1 1 H118 ? bmse000544 5 5 1 0.955 1 1 1 H121 ? bmse000544 5 5 1 0.955 1 1 1 H119 ? bmse000544 5 5 1 0.955 1 1 1 H111 ? bmse000544 5 5 1 0.955 1 1 1 H112 ? bmse000544 5 5 1 0.955 1 1 1 H103 ? bmse000544 5 5 1 0.955 1 1 1 H104 ? bmse000544 5 5 1 0.955 1 1 1 H107 ? bmse000544 5 5 1 0.955 1 1 1 H108 ? bmse000544 5 5 1 0.955 1 1 1 H101 ? bmse000544 5 5 1 0.955 1 1 1 H102 ? bmse000544 5 5 1 0.955 1 1 1 H99 ? bmse000544 5 5 1 0.955 1 1 1 H100 ? bmse000544 5 5 1 0.955 1 1 1 H116 ? bmse000544 5 5 1 0.955 1 1 1 H109 ? bmse000544 5 5 1 0.955 1 1 1 H110 ? bmse000544 5 5 1 0.955 1 1 1 H105 ? bmse000544 5 5 1 0.955 1 1 1 H106 ? bmse000544 5 5 1 0.955 1 1 1 H94 ? bmse000544 5 5 1 0.955 1 1 1 H95 ? bmse000544 5 5 1 0.955 1 1 1 H90 ? bmse000544 5 5 1 0.955 1 1 1 H91 ? bmse000544 5 5 1 0.955 1 1 1 H92 ? bmse000544 5 5 1 0.955 1 1 1 H93 ? bmse000544 5 5 1 0.955 1 1 1 H115 ? bmse000544 5 5 1 0.955 1 1 1 H54 ? bmse000544 5 5 1 0.955 1 1 1 H53 ? bmse000544 5 5 1 0.955 1 1 1 H52 ? bmse000544 5 5 1 0.955 1 1 1 H88 ? bmse000544 5 5 1 0.955 1 1 1 H89 ? bmse000544 5 5 1 0.955 1 1 1 H86 ? bmse000544 5 5 1 0.955 1 1 1 H87 ? bmse000544 5 5 1 0.955 1 1 1 H84 ? bmse000544 5 5 1 0.955 1 1 1 H85 ? bmse000544 5 5 1 0.955 1 1 1 H82 ? bmse000544 5 5 1 0.955 1 1 1 H83 ? bmse000544 5 5 1 0.955 1 1 1 H80 ? bmse000544 5 5 1 0.955 1 1 1 H81 ? bmse000544 5 5 1 0.955 1 1 1 H78 ? bmse000544 5 5 1 0.955 1 1 1 H79 ? bmse000544 5 5 1 0.955 1 1 1 H76 ? bmse000544 5 5 1 0.955 1 1 1 H77 ? bmse000544 5 5 1 0.955 1 1 1 H74 ? bmse000544 5 5 1 0.955 1 1 1 H75 ? bmse000544 5 5 1 0.955 1 1 1 H72 ? bmse000544 5 5 1 0.955 1 1 1 H73 ? bmse000544 5 5 1 0.955 1 1 1 H70 ? bmse000544 5 5 1 0.955 1 1 1 H71 ? bmse000544 5 5 1 0.955 1 1 1 H68 ? bmse000544 5 5 1 0.955 1 1 1 H69 ? bmse000544 5 5 1 0.955 1 1 1 H66 ? bmse000544 5 5 1 0.955 1 1 1 H67 ? bmse000544 5 5 1 0.955 1 1 1 H64 ? bmse000544 5 5 1 0.955 1 1 1 H65 ? bmse000544 5 5 2 52.267 1 1 1 C40 ? bmse000544 5 6 1 2.011 1 1 1 H120 ? bmse000544 5 6 1 2.011 1 1 1 H118 ? bmse000544 5 6 1 2.011 1 1 1 H121 ? bmse000544 5 6 1 2.011 1 1 1 H119 ? bmse000544 5 6 1 2.011 1 1 1 H111 ? bmse000544 5 6 1 2.011 1 1 1 H112 ? bmse000544 5 6 1 2.011 1 1 1 H103 ? bmse000544 5 6 1 2.011 1 1 1 H104 ? bmse000544 5 6 1 2.011 1 1 1 H107 ? bmse000544 5 6 1 2.011 1 1 1 H108 ? bmse000544 5 6 1 2.011 1 1 1 H101 ? bmse000544 5 6 1 2.011 1 1 1 H102 ? bmse000544 5 6 1 2.011 1 1 1 H99 ? bmse000544 5 6 1 2.011 1 1 1 H100 ? bmse000544 5 6 1 2.011 1 1 1 H116 ? bmse000544 5 6 1 2.011 1 1 1 H109 ? bmse000544 5 6 1 2.011 1 1 1 H110 ? bmse000544 5 6 1 2.011 1 1 1 H105 ? bmse000544 5 6 1 2.011 1 1 1 H106 ? bmse000544 5 6 1 2.011 1 1 1 H94 ? bmse000544 5 6 1 2.011 1 1 1 H95 ? bmse000544 5 6 1 2.011 1 1 1 H90 ? bmse000544 5 6 1 2.011 1 1 1 H91 ? bmse000544 5 6 1 2.011 1 1 1 H92 ? bmse000544 5 6 1 2.011 1 1 1 H93 ? bmse000544 5 6 1 2.011 1 1 1 H115 ? bmse000544 5 6 1 2.011 1 1 1 H54 ? bmse000544 5 6 1 2.011 1 1 1 H53 ? bmse000544 5 6 1 2.011 1 1 1 H52 ? bmse000544 5 6 1 2.011 1 1 1 H88 ? bmse000544 5 6 1 2.011 1 1 1 H89 ? bmse000544 5 6 1 2.011 1 1 1 H86 ? bmse000544 5 6 1 2.011 1 1 1 H87 ? bmse000544 5 6 1 2.011 1 1 1 H84 ? bmse000544 5 6 1 2.011 1 1 1 H85 ? bmse000544 5 6 1 2.011 1 1 1 H82 ? bmse000544 5 6 1 2.011 1 1 1 H83 ? bmse000544 5 6 1 2.011 1 1 1 H80 ? bmse000544 5 6 1 2.011 1 1 1 H81 ? bmse000544 5 6 1 2.011 1 1 1 H78 ? bmse000544 5 6 1 2.011 1 1 1 H79 ? bmse000544 5 6 1 2.011 1 1 1 H76 ? bmse000544 5 6 1 2.011 1 1 1 H77 ? bmse000544 5 6 1 2.011 1 1 1 H74 ? bmse000544 5 6 1 2.011 1 1 1 H75 ? bmse000544 5 6 1 2.011 1 1 1 H72 ? bmse000544 5 6 1 2.011 1 1 1 H73 ? bmse000544 5 6 1 2.011 1 1 1 H70 ? bmse000544 5 6 1 2.011 1 1 1 H71 ? bmse000544 5 6 1 2.011 1 1 1 H68 ? bmse000544 5 6 1 2.011 1 1 1 H69 ? bmse000544 5 6 1 2.011 1 1 1 H66 ? bmse000544 5 6 1 2.011 1 1 1 H67 ? bmse000544 5 6 1 2.011 1 1 1 H64 ? bmse000544 5 6 1 2.011 1 1 1 H65 ? bmse000544 5 6 2 42.288 1 1 1 C31 ? bmse000544 5 6 2 42.288 1 1 1 C27 ? bmse000544 5 6 2 42.288 1 1 1 C29 ? bmse000544 5 6 2 42.288 1 1 1 C26 ? bmse000544 5 6 2 42.288 1 1 1 C25 ? bmse000544 5 6 2 42.288 1 1 1 C30 ? bmse000544 5 6 2 42.288 1 1 1 C28 ? bmse000544 5 6 2 42.288 1 1 1 C22 ? bmse000544 5 6 2 42.288 1 1 1 C20 ? bmse000544 5 6 2 42.288 1 1 1 C21 ? bmse000544 5 6 2 42.288 1 1 1 C19 ? bmse000544 5 6 2 42.288 1 1 1 C18 ? bmse000544 5 6 2 42.288 1 1 1 C17 ? bmse000544 5 6 2 42.288 1 1 1 C16 ? bmse000544 5 6 2 42.288 1 1 1 C15 ? bmse000544 5 6 2 42.288 1 1 1 C14 ? bmse000544 5 6 2 42.288 1 1 1 C13 ? bmse000544 5 6 2 42.288 1 1 1 C12 ? bmse000544 5 6 2 42.288 1 1 1 C11 ? bmse000544 5 6 2 42.288 1 1 1 C10 ? bmse000544 5 6 2 42.288 1 1 1 C9 ? bmse000544 5 6 2 42.288 1 1 1 C8 ? bmse000544 5 6 2 42.288 1 1 1 C7 ? bmse000544 5 7 1 1.160 1 1 1 H120 ? bmse000544 5 7 1 1.160 1 1 1 H118 ? bmse000544 5 7 1 1.160 1 1 1 H121 ? bmse000544 5 7 1 1.160 1 1 1 H119 ? bmse000544 5 7 1 1.160 1 1 1 H111 ? bmse000544 5 7 1 1.160 1 1 1 H112 ? bmse000544 5 7 1 1.160 1 1 1 H103 ? bmse000544 5 7 1 1.160 1 1 1 H104 ? bmse000544 5 7 1 1.160 1 1 1 H107 ? bmse000544 5 7 1 1.160 1 1 1 H108 ? bmse000544 5 7 1 1.160 1 1 1 H101 ? bmse000544 5 7 1 1.160 1 1 1 H102 ? bmse000544 5 7 1 1.160 1 1 1 H99 ? bmse000544 5 7 1 1.160 1 1 1 H100 ? bmse000544 5 7 1 1.160 1 1 1 H116 ? bmse000544 5 7 1 1.160 1 1 1 H109 ? bmse000544 5 7 1 1.160 1 1 1 H110 ? bmse000544 5 7 1 1.160 1 1 1 H105 ? bmse000544 5 7 1 1.160 1 1 1 H106 ? bmse000544 5 7 1 1.160 1 1 1 H94 ? bmse000544 5 7 1 1.160 1 1 1 H95 ? bmse000544 5 7 1 1.160 1 1 1 H90 ? bmse000544 5 7 1 1.160 1 1 1 H91 ? bmse000544 5 7 1 1.160 1 1 1 H92 ? bmse000544 5 7 1 1.160 1 1 1 H93 ? bmse000544 5 7 1 1.160 1 1 1 H115 ? bmse000544 5 7 1 1.160 1 1 1 H54 ? bmse000544 5 7 1 1.160 1 1 1 H53 ? bmse000544 5 7 1 1.160 1 1 1 H52 ? bmse000544 5 7 1 1.160 1 1 1 H88 ? bmse000544 5 7 1 1.160 1 1 1 H89 ? bmse000544 5 7 1 1.160 1 1 1 H86 ? bmse000544 5 7 1 1.160 1 1 1 H87 ? bmse000544 5 7 1 1.160 1 1 1 H84 ? bmse000544 5 7 1 1.160 1 1 1 H85 ? bmse000544 5 7 1 1.160 1 1 1 H82 ? bmse000544 5 7 1 1.160 1 1 1 H83 ? bmse000544 5 7 1 1.160 1 1 1 H80 ? bmse000544 5 7 1 1.160 1 1 1 H81 ? bmse000544 5 7 1 1.160 1 1 1 H78 ? bmse000544 5 7 1 1.160 1 1 1 H79 ? bmse000544 5 7 1 1.160 1 1 1 H76 ? bmse000544 5 7 1 1.160 1 1 1 H77 ? bmse000544 5 7 1 1.160 1 1 1 H74 ? bmse000544 5 7 1 1.160 1 1 1 H75 ? bmse000544 5 7 1 1.160 1 1 1 H72 ? bmse000544 5 7 1 1.160 1 1 1 H73 ? bmse000544 5 7 1 1.160 1 1 1 H70 ? bmse000544 5 7 1 1.160 1 1 1 H71 ? bmse000544 5 7 1 1.160 1 1 1 H68 ? bmse000544 5 7 1 1.160 1 1 1 H69 ? bmse000544 5 7 1 1.160 1 1 1 H66 ? bmse000544 5 7 1 1.160 1 1 1 H67 ? bmse000544 5 7 1 1.160 1 1 1 H64 ? bmse000544 5 7 1 1.160 1 1 1 H65 ? bmse000544 5 7 2 42.288 1 1 1 C31 ? bmse000544 5 7 2 42.288 1 1 1 C27 ? bmse000544 5 7 2 42.288 1 1 1 C29 ? bmse000544 5 7 2 42.288 1 1 1 C26 ? bmse000544 5 7 2 42.288 1 1 1 C25 ? bmse000544 5 7 2 42.288 1 1 1 C30 ? bmse000544 5 7 2 42.288 1 1 1 C28 ? bmse000544 5 7 2 42.288 1 1 1 C22 ? bmse000544 5 7 2 42.288 1 1 1 C20 ? bmse000544 5 7 2 42.288 1 1 1 C21 ? bmse000544 5 7 2 42.288 1 1 1 C19 ? bmse000544 5 7 2 42.288 1 1 1 C18 ? bmse000544 5 7 2 42.288 1 1 1 C17 ? bmse000544 5 7 2 42.288 1 1 1 C16 ? bmse000544 5 7 2 42.288 1 1 1 C15 ? bmse000544 5 7 2 42.288 1 1 1 C14 ? bmse000544 5 7 2 42.288 1 1 1 C13 ? bmse000544 5 7 2 42.288 1 1 1 C12 ? bmse000544 5 7 2 42.288 1 1 1 C11 ? bmse000544 5 7 2 42.288 1 1 1 C10 ? bmse000544 5 7 2 42.288 1 1 1 C9 ? bmse000544 5 7 2 42.288 1 1 1 C8 ? bmse000544 5 7 2 42.288 1 1 1 C7 ? bmse000544 5 8 1 2.312 1 1 1 H113 ? bmse000544 5 8 1 2.312 1 1 1 H114 ? bmse000544 5 8 2 40.347 1 1 1 C32 'Long range coupling with peak(s) c23' bmse000544 5 9 1 1.862 1 1 1 H120 ? bmse000544 5 9 1 1.862 1 1 1 H118 ? bmse000544 5 9 1 1.862 1 1 1 H121 ? bmse000544 5 9 1 1.862 1 1 1 H119 ? bmse000544 5 9 1 1.862 1 1 1 H111 ? bmse000544 5 9 1 1.862 1 1 1 H112 ? bmse000544 5 9 1 1.862 1 1 1 H103 ? bmse000544 5 9 1 1.862 1 1 1 H104 ? bmse000544 5 9 1 1.862 1 1 1 H107 ? bmse000544 5 9 1 1.862 1 1 1 H108 ? bmse000544 5 9 1 1.862 1 1 1 H101 ? bmse000544 5 9 1 1.862 1 1 1 H102 ? bmse000544 5 9 1 1.862 1 1 1 H99 ? bmse000544 5 9 1 1.862 1 1 1 H100 ? bmse000544 5 9 1 1.862 1 1 1 H116 ? bmse000544 5 9 1 1.862 1 1 1 H109 ? bmse000544 5 9 1 1.862 1 1 1 H110 ? bmse000544 5 9 1 1.862 1 1 1 H105 ? bmse000544 5 9 1 1.862 1 1 1 H106 ? bmse000544 5 9 1 1.862 1 1 1 H94 ? bmse000544 5 9 1 1.862 1 1 1 H95 ? bmse000544 5 9 1 1.862 1 1 1 H90 ? bmse000544 5 9 1 1.862 1 1 1 H91 ? bmse000544 5 9 1 1.862 1 1 1 H92 ? bmse000544 5 9 1 1.862 1 1 1 H93 ? bmse000544 5 9 1 1.862 1 1 1 H115 ? bmse000544 5 9 1 1.862 1 1 1 H54 ? bmse000544 5 9 1 1.862 1 1 1 H53 ? bmse000544 5 9 1 1.862 1 1 1 H52 ? bmse000544 5 9 1 1.862 1 1 1 H88 ? bmse000544 5 9 1 1.862 1 1 1 H89 ? bmse000544 5 9 1 1.862 1 1 1 H86 ? bmse000544 5 9 1 1.862 1 1 1 H87 ? bmse000544 5 9 1 1.862 1 1 1 H84 ? bmse000544 5 9 1 1.862 1 1 1 H85 ? bmse000544 5 9 1 1.862 1 1 1 H82 ? bmse000544 5 9 1 1.862 1 1 1 H83 ? bmse000544 5 9 1 1.862 1 1 1 H80 ? bmse000544 5 9 1 1.862 1 1 1 H81 ? bmse000544 5 9 1 1.862 1 1 1 H78 ? bmse000544 5 9 1 1.862 1 1 1 H79 ? bmse000544 5 9 1 1.862 1 1 1 H76 ? bmse000544 5 9 1 1.862 1 1 1 H77 ? bmse000544 5 9 1 1.862 1 1 1 H74 ? bmse000544 5 9 1 1.862 1 1 1 H75 ? bmse000544 5 9 1 1.862 1 1 1 H72 ? bmse000544 5 9 1 1.862 1 1 1 H73 ? bmse000544 5 9 1 1.862 1 1 1 H70 ? bmse000544 5 9 1 1.862 1 1 1 H71 ? bmse000544 5 9 1 1.862 1 1 1 H68 ? bmse000544 5 9 1 1.862 1 1 1 H69 ? bmse000544 5 9 1 1.862 1 1 1 H66 ? bmse000544 5 9 1 1.862 1 1 1 H67 ? bmse000544 5 9 1 1.862 1 1 1 H64 ? bmse000544 5 9 1 1.862 1 1 1 H65 ? bmse000544 5 9 2 39.642 1 1 1 C31 ? bmse000544 5 9 2 39.642 1 1 1 C27 ? bmse000544 5 9 2 39.642 1 1 1 C29 ? bmse000544 5 9 2 39.642 1 1 1 C26 ? bmse000544 5 9 2 39.642 1 1 1 C25 ? bmse000544 5 9 2 39.642 1 1 1 C30 ? bmse000544 5 9 2 39.642 1 1 1 C28 ? bmse000544 5 9 2 39.642 1 1 1 C22 ? bmse000544 5 9 2 39.642 1 1 1 C20 ? bmse000544 5 9 2 39.642 1 1 1 C21 ? bmse000544 5 9 2 39.642 1 1 1 C19 ? bmse000544 5 9 2 39.642 1 1 1 C18 ? bmse000544 5 9 2 39.642 1 1 1 C17 ? bmse000544 5 9 2 39.642 1 1 1 C16 ? bmse000544 5 9 2 39.642 1 1 1 C15 ? bmse000544 5 9 2 39.642 1 1 1 C14 ? bmse000544 5 9 2 39.642 1 1 1 C13 ? bmse000544 5 9 2 39.642 1 1 1 C12 ? bmse000544 5 9 2 39.642 1 1 1 C11 ? bmse000544 5 9 2 39.642 1 1 1 C10 ? bmse000544 5 9 2 39.642 1 1 1 C9 ? bmse000544 5 9 2 39.642 1 1 1 C8 ? bmse000544 5 9 2 39.642 1 1 1 C7 ? bmse000544 5 10 1 1.139 1 1 1 H120 ? bmse000544 5 10 1 1.139 1 1 1 H118 ? bmse000544 5 10 1 1.139 1 1 1 H121 ? bmse000544 5 10 1 1.139 1 1 1 H119 ? bmse000544 5 10 1 1.139 1 1 1 H111 ? bmse000544 5 10 1 1.139 1 1 1 H112 ? bmse000544 5 10 1 1.139 1 1 1 H103 ? bmse000544 5 10 1 1.139 1 1 1 H104 ? bmse000544 5 10 1 1.139 1 1 1 H107 ? bmse000544 5 10 1 1.139 1 1 1 H108 ? bmse000544 5 10 1 1.139 1 1 1 H101 ? bmse000544 5 10 1 1.139 1 1 1 H102 ? bmse000544 5 10 1 1.139 1 1 1 H99 ? bmse000544 5 10 1 1.139 1 1 1 H100 ? bmse000544 5 10 1 1.139 1 1 1 H116 ? bmse000544 5 10 1 1.139 1 1 1 H109 ? bmse000544 5 10 1 1.139 1 1 1 H110 ? bmse000544 5 10 1 1.139 1 1 1 H105 ? bmse000544 5 10 1 1.139 1 1 1 H106 ? bmse000544 5 10 1 1.139 1 1 1 H94 ? bmse000544 5 10 1 1.139 1 1 1 H95 ? bmse000544 5 10 1 1.139 1 1 1 H90 ? bmse000544 5 10 1 1.139 1 1 1 H91 ? bmse000544 5 10 1 1.139 1 1 1 H92 ? bmse000544 5 10 1 1.139 1 1 1 H93 ? bmse000544 5 10 1 1.139 1 1 1 H115 ? bmse000544 5 10 1 1.139 1 1 1 H54 ? bmse000544 5 10 1 1.139 1 1 1 H53 ? bmse000544 5 10 1 1.139 1 1 1 H52 ? bmse000544 5 10 1 1.139 1 1 1 H88 ? bmse000544 5 10 1 1.139 1 1 1 H89 ? bmse000544 5 10 1 1.139 1 1 1 H86 ? bmse000544 5 10 1 1.139 1 1 1 H87 ? bmse000544 5 10 1 1.139 1 1 1 H84 ? bmse000544 5 10 1 1.139 1 1 1 H85 ? bmse000544 5 10 1 1.139 1 1 1 H82 ? bmse000544 5 10 1 1.139 1 1 1 H83 ? bmse000544 5 10 1 1.139 1 1 1 H80 ? bmse000544 5 10 1 1.139 1 1 1 H81 ? bmse000544 5 10 1 1.139 1 1 1 H78 ? bmse000544 5 10 1 1.139 1 1 1 H79 ? bmse000544 5 10 1 1.139 1 1 1 H76 ? bmse000544 5 10 1 1.139 1 1 1 H77 ? bmse000544 5 10 1 1.139 1 1 1 H74 ? bmse000544 5 10 1 1.139 1 1 1 H75 ? bmse000544 5 10 1 1.139 1 1 1 H72 ? bmse000544 5 10 1 1.139 1 1 1 H73 ? bmse000544 5 10 1 1.139 1 1 1 H70 ? bmse000544 5 10 1 1.139 1 1 1 H71 ? bmse000544 5 10 1 1.139 1 1 1 H68 ? bmse000544 5 10 1 1.139 1 1 1 H69 ? bmse000544 5 10 1 1.139 1 1 1 H66 ? bmse000544 5 10 1 1.139 1 1 1 H67 ? bmse000544 5 10 1 1.139 1 1 1 H64 ? bmse000544 5 10 1 1.139 1 1 1 H65 ? bmse000544 5 10 2 39.642 1 1 1 C31 ? bmse000544 5 10 2 39.642 1 1 1 C27 ? bmse000544 5 10 2 39.642 1 1 1 C29 ? bmse000544 5 10 2 39.642 1 1 1 C26 ? bmse000544 5 10 2 39.642 1 1 1 C25 ? bmse000544 5 10 2 39.642 1 1 1 C30 ? bmse000544 5 10 2 39.642 1 1 1 C28 ? bmse000544 5 10 2 39.642 1 1 1 C22 ? bmse000544 5 10 2 39.642 1 1 1 C20 ? bmse000544 5 10 2 39.642 1 1 1 C21 ? bmse000544 5 10 2 39.642 1 1 1 C19 ? bmse000544 5 10 2 39.642 1 1 1 C18 ? bmse000544 5 10 2 39.642 1 1 1 C17 ? bmse000544 5 10 2 39.642 1 1 1 C16 ? bmse000544 5 10 2 39.642 1 1 1 C15 ? bmse000544 5 10 2 39.642 1 1 1 C14 ? bmse000544 5 10 2 39.642 1 1 1 C13 ? bmse000544 5 10 2 39.642 1 1 1 C12 ? bmse000544 5 10 2 39.642 1 1 1 C11 ? bmse000544 5 10 2 39.642 1 1 1 C10 ? bmse000544 5 10 2 39.642 1 1 1 C9 ? bmse000544 5 10 2 39.642 1 1 1 C8 ? bmse000544 5 10 2 39.642 1 1 1 C7 ? bmse000544 5 11 1 1.364 1 1 1 H120 ? bmse000544 5 11 1 1.364 1 1 1 H118 ? bmse000544 5 11 1 1.364 1 1 1 H121 ? bmse000544 5 11 1 1.364 1 1 1 H119 ? bmse000544 5 11 1 1.364 1 1 1 H111 ? bmse000544 5 11 1 1.364 1 1 1 H112 ? bmse000544 5 11 1 1.364 1 1 1 H103 ? bmse000544 5 11 1 1.364 1 1 1 H104 ? bmse000544 5 11 1 1.364 1 1 1 H107 ? bmse000544 5 11 1 1.364 1 1 1 H108 ? bmse000544 5 11 1 1.364 1 1 1 H101 ? bmse000544 5 11 1 1.364 1 1 1 H102 ? bmse000544 5 11 1 1.364 1 1 1 H99 ? bmse000544 5 11 1 1.364 1 1 1 H100 ? bmse000544 5 11 1 1.364 1 1 1 H116 ? bmse000544 5 11 1 1.364 1 1 1 H109 ? bmse000544 5 11 1 1.364 1 1 1 H110 ? bmse000544 5 11 1 1.364 1 1 1 H105 ? bmse000544 5 11 1 1.364 1 1 1 H106 ? bmse000544 5 11 1 1.364 1 1 1 H94 ? bmse000544 5 11 1 1.364 1 1 1 H95 ? bmse000544 5 11 1 1.364 1 1 1 H90 ? bmse000544 5 11 1 1.364 1 1 1 H91 ? bmse000544 5 11 1 1.364 1 1 1 H92 ? bmse000544 5 11 1 1.364 1 1 1 H93 ? bmse000544 5 11 1 1.364 1 1 1 H115 ? bmse000544 5 11 1 1.364 1 1 1 H54 ? bmse000544 5 11 1 1.364 1 1 1 H53 ? bmse000544 5 11 1 1.364 1 1 1 H52 ? bmse000544 5 11 1 1.364 1 1 1 H88 ? bmse000544 5 11 1 1.364 1 1 1 H89 ? bmse000544 5 11 1 1.364 1 1 1 H86 ? bmse000544 5 11 1 1.364 1 1 1 H87 ? bmse000544 5 11 1 1.364 1 1 1 H84 ? bmse000544 5 11 1 1.364 1 1 1 H85 ? bmse000544 5 11 1 1.364 1 1 1 H82 ? bmse000544 5 11 1 1.364 1 1 1 H83 ? bmse000544 5 11 1 1.364 1 1 1 H80 ? bmse000544 5 11 1 1.364 1 1 1 H81 ? bmse000544 5 11 1 1.364 1 1 1 H78 ? bmse000544 5 11 1 1.364 1 1 1 H79 ? bmse000544 5 11 1 1.364 1 1 1 H76 ? bmse000544 5 11 1 1.364 1 1 1 H77 ? bmse000544 5 11 1 1.364 1 1 1 H74 ? bmse000544 5 11 1 1.364 1 1 1 H75 ? bmse000544 5 11 1 1.364 1 1 1 H72 ? bmse000544 5 11 1 1.364 1 1 1 H73 ? bmse000544 5 11 1 1.364 1 1 1 H70 ? bmse000544 5 11 1 1.364 1 1 1 H71 ? bmse000544 5 11 1 1.364 1 1 1 H68 ? bmse000544 5 11 1 1.364 1 1 1 H69 ? bmse000544 5 11 1 1.364 1 1 1 H66 ? bmse000544 5 11 1 1.364 1 1 1 H67 ? bmse000544 5 11 1 1.364 1 1 1 H64 ? bmse000544 5 11 1 1.364 1 1 1 H65 ? bmse000544 5 11 2 38.297 1 1 1 C34 'Long range coupling with peak(s) c24, 7' bmse000544 5 12 1 1.001 1 1 1 H120 ? bmse000544 5 12 1 1.001 1 1 1 H118 ? bmse000544 5 12 1 1.001 1 1 1 H121 ? bmse000544 5 12 1 1.001 1 1 1 H119 ? bmse000544 5 12 1 1.001 1 1 1 H111 ? bmse000544 5 12 1 1.001 1 1 1 H112 ? bmse000544 5 12 1 1.001 1 1 1 H103 ? bmse000544 5 12 1 1.001 1 1 1 H104 ? bmse000544 5 12 1 1.001 1 1 1 H107 ? bmse000544 5 12 1 1.001 1 1 1 H108 ? bmse000544 5 12 1 1.001 1 1 1 H101 ? bmse000544 5 12 1 1.001 1 1 1 H102 ? bmse000544 5 12 1 1.001 1 1 1 H99 ? bmse000544 5 12 1 1.001 1 1 1 H100 ? bmse000544 5 12 1 1.001 1 1 1 H116 ? bmse000544 5 12 1 1.001 1 1 1 H109 ? bmse000544 5 12 1 1.001 1 1 1 H110 ? bmse000544 5 12 1 1.001 1 1 1 H105 ? bmse000544 5 12 1 1.001 1 1 1 H106 ? bmse000544 5 12 1 1.001 1 1 1 H94 ? bmse000544 5 12 1 1.001 1 1 1 H95 ? bmse000544 5 12 1 1.001 1 1 1 H90 ? bmse000544 5 12 1 1.001 1 1 1 H91 ? bmse000544 5 12 1 1.001 1 1 1 H92 ? bmse000544 5 12 1 1.001 1 1 1 H93 ? bmse000544 5 12 1 1.001 1 1 1 H115 ? bmse000544 5 12 1 1.001 1 1 1 H54 ? bmse000544 5 12 1 1.001 1 1 1 H53 ? bmse000544 5 12 1 1.001 1 1 1 H52 ? bmse000544 5 12 1 1.001 1 1 1 H88 ? bmse000544 5 12 1 1.001 1 1 1 H89 ? bmse000544 5 12 1 1.001 1 1 1 H86 ? bmse000544 5 12 1 1.001 1 1 1 H87 ? bmse000544 5 12 1 1.001 1 1 1 H84 ? bmse000544 5 12 1 1.001 1 1 1 H85 ? bmse000544 5 12 1 1.001 1 1 1 H82 ? bmse000544 5 12 1 1.001 1 1 1 H83 ? bmse000544 5 12 1 1.001 1 1 1 H80 ? bmse000544 5 12 1 1.001 1 1 1 H81 ? bmse000544 5 12 1 1.001 1 1 1 H78 ? bmse000544 5 12 1 1.001 1 1 1 H79 ? bmse000544 5 12 1 1.001 1 1 1 H76 ? bmse000544 5 12 1 1.001 1 1 1 H77 ? bmse000544 5 12 1 1.001 1 1 1 H74 ? bmse000544 5 12 1 1.001 1 1 1 H75 ? bmse000544 5 12 1 1.001 1 1 1 H72 ? bmse000544 5 12 1 1.001 1 1 1 H73 ? bmse000544 5 12 1 1.001 1 1 1 H70 ? bmse000544 5 12 1 1.001 1 1 1 H71 ? bmse000544 5 12 1 1.001 1 1 1 H68 ? bmse000544 5 12 1 1.001 1 1 1 H69 ? bmse000544 5 12 1 1.001 1 1 1 H66 ? bmse000544 5 12 1 1.001 1 1 1 H67 ? bmse000544 5 12 1 1.001 1 1 1 H64 ? bmse000544 5 12 1 1.001 1 1 1 H65 ? bmse000544 5 12 2 38.297 1 1 1 C31 ? bmse000544 5 12 2 38.297 1 1 1 C27 ? bmse000544 5 12 2 38.297 1 1 1 C29 ? bmse000544 5 12 2 38.297 1 1 1 C26 ? bmse000544 5 12 2 38.297 1 1 1 C25 ? bmse000544 5 12 2 38.297 1 1 1 C30 ? bmse000544 5 12 2 38.297 1 1 1 C28 ? bmse000544 5 12 2 38.297 1 1 1 C22 ? bmse000544 5 12 2 38.297 1 1 1 C20 ? bmse000544 5 12 2 38.297 1 1 1 C21 ? bmse000544 5 12 2 38.297 1 1 1 C19 ? bmse000544 5 12 2 38.297 1 1 1 C18 ? bmse000544 5 12 2 38.297 1 1 1 C17 ? bmse000544 5 12 2 38.297 1 1 1 C16 ? bmse000544 5 12 2 38.297 1 1 1 C15 ? bmse000544 5 12 2 38.297 1 1 1 C14 ? bmse000544 5 12 2 38.297 1 1 1 C13 ? bmse000544 5 12 2 38.297 1 1 1 C12 ? bmse000544 5 12 2 38.297 1 1 1 C11 ? bmse000544 5 12 2 38.297 1 1 1 C10 ? bmse000544 5 12 2 38.297 1 1 1 C9 ? bmse000544 5 12 2 38.297 1 1 1 C8 ? bmse000544 5 12 2 38.297 1 1 1 C7 ? bmse000544 5 13 1 2.271 1 1 1 H96 ? bmse000544 5 13 1 2.271 1 1 1 H97 ? bmse000544 5 13 2 36.996 1 1 1 C23 ? bmse000544 5 14 1 1.972 1 1 1 H120 ? bmse000544 5 14 1 1.972 1 1 1 H118 ? bmse000544 5 14 1 1.972 1 1 1 H121 ? bmse000544 5 14 1 1.972 1 1 1 H119 ? bmse000544 5 14 1 1.972 1 1 1 H111 ? bmse000544 5 14 1 1.972 1 1 1 H112 ? bmse000544 5 14 1 1.972 1 1 1 H103 ? bmse000544 5 14 1 1.972 1 1 1 H104 ? bmse000544 5 14 1 1.972 1 1 1 H107 ? bmse000544 5 14 1 1.972 1 1 1 H108 ? bmse000544 5 14 1 1.972 1 1 1 H101 ? bmse000544 5 14 1 1.972 1 1 1 H102 ? bmse000544 5 14 1 1.972 1 1 1 H99 ? bmse000544 5 14 1 1.972 1 1 1 H100 ? bmse000544 5 14 1 1.972 1 1 1 H116 ? bmse000544 5 14 1 1.972 1 1 1 H109 ? bmse000544 5 14 1 1.972 1 1 1 H110 ? bmse000544 5 14 1 1.972 1 1 1 H105 ? bmse000544 5 14 1 1.972 1 1 1 H106 ? bmse000544 5 14 1 1.972 1 1 1 H94 ? bmse000544 5 14 1 1.972 1 1 1 H95 ? bmse000544 5 14 1 1.972 1 1 1 H90 ? bmse000544 5 14 1 1.972 1 1 1 H91 ? bmse000544 5 14 1 1.972 1 1 1 H92 ? bmse000544 5 14 1 1.972 1 1 1 H93 ? bmse000544 5 14 1 1.972 1 1 1 H115 ? bmse000544 5 14 1 1.972 1 1 1 H54 ? bmse000544 5 14 1 1.972 1 1 1 H53 ? bmse000544 5 14 1 1.972 1 1 1 H52 ? bmse000544 5 14 1 1.972 1 1 1 H88 ? bmse000544 5 14 1 1.972 1 1 1 H89 ? bmse000544 5 14 1 1.972 1 1 1 H86 ? bmse000544 5 14 1 1.972 1 1 1 H87 ? bmse000544 5 14 1 1.972 1 1 1 H84 ? bmse000544 5 14 1 1.972 1 1 1 H85 ? bmse000544 5 14 1 1.972 1 1 1 H82 ? bmse000544 5 14 1 1.972 1 1 1 H83 ? bmse000544 5 14 1 1.972 1 1 1 H80 ? bmse000544 5 14 1 1.972 1 1 1 H81 ? bmse000544 5 14 1 1.972 1 1 1 H78 ? bmse000544 5 14 1 1.972 1 1 1 H79 ? bmse000544 5 14 1 1.972 1 1 1 H76 ? bmse000544 5 14 1 1.972 1 1 1 H77 ? bmse000544 5 14 1 1.972 1 1 1 H74 ? bmse000544 5 14 1 1.972 1 1 1 H75 ? bmse000544 5 14 1 1.972 1 1 1 H72 ? bmse000544 5 14 1 1.972 1 1 1 H73 ? bmse000544 5 14 1 1.972 1 1 1 H70 ? bmse000544 5 14 1 1.972 1 1 1 H71 ? bmse000544 5 14 1 1.972 1 1 1 H68 ? bmse000544 5 14 1 1.972 1 1 1 H69 ? bmse000544 5 14 1 1.972 1 1 1 H66 ? bmse000544 5 14 1 1.972 1 1 1 H67 ? bmse000544 5 14 1 1.972 1 1 1 H64 ? bmse000544 5 14 1 1.972 1 1 1 H65 ? bmse000544 5 14 2 34.293 1 1 1 C31 ? bmse000544 5 14 2 34.293 1 1 1 C27 ? bmse000544 5 14 2 34.293 1 1 1 C29 ? bmse000544 5 14 2 34.293 1 1 1 C26 ? bmse000544 5 14 2 34.293 1 1 1 C25 ? bmse000544 5 14 2 34.293 1 1 1 C30 ? bmse000544 5 14 2 34.293 1 1 1 C28 ? bmse000544 5 14 2 34.293 1 1 1 C22 ? bmse000544 5 14 2 34.293 1 1 1 C20 ? bmse000544 5 14 2 34.293 1 1 1 C21 ? bmse000544 5 14 2 34.293 1 1 1 C19 ? bmse000544 5 14 2 34.293 1 1 1 C18 ? bmse000544 5 14 2 34.293 1 1 1 C17 ? bmse000544 5 14 2 34.293 1 1 1 C16 ? bmse000544 5 14 2 34.293 1 1 1 C15 ? bmse000544 5 14 2 34.293 1 1 1 C14 ? bmse000544 5 14 2 34.293 1 1 1 C13 ? bmse000544 5 14 2 34.293 1 1 1 C12 ? bmse000544 5 14 2 34.293 1 1 1 C11 ? bmse000544 5 14 2 34.293 1 1 1 C10 ? bmse000544 5 14 2 34.293 1 1 1 C9 ? bmse000544 5 14 2 34.293 1 1 1 C8 ? bmse000544 5 14 2 34.293 1 1 1 C7 ? bmse000544 5 15 1 1.545 1 1 1 H120 ? bmse000544 5 15 1 1.545 1 1 1 H118 ? bmse000544 5 15 1 1.545 1 1 1 H121 ? bmse000544 5 15 1 1.545 1 1 1 H119 ? bmse000544 5 15 1 1.545 1 1 1 H111 ? bmse000544 5 15 1 1.545 1 1 1 H112 ? bmse000544 5 15 1 1.545 1 1 1 H103 ? bmse000544 5 15 1 1.545 1 1 1 H104 ? bmse000544 5 15 1 1.545 1 1 1 H107 ? bmse000544 5 15 1 1.545 1 1 1 H108 ? bmse000544 5 15 1 1.545 1 1 1 H101 ? bmse000544 5 15 1 1.545 1 1 1 H102 ? bmse000544 5 15 1 1.545 1 1 1 H99 ? bmse000544 5 15 1 1.545 1 1 1 H100 ? bmse000544 5 15 1 1.545 1 1 1 H116 ? bmse000544 5 15 1 1.545 1 1 1 H109 ? bmse000544 5 15 1 1.545 1 1 1 H110 ? bmse000544 5 15 1 1.545 1 1 1 H105 ? bmse000544 5 15 1 1.545 1 1 1 H106 ? bmse000544 5 15 1 1.545 1 1 1 H94 ? bmse000544 5 15 1 1.545 1 1 1 H95 ? bmse000544 5 15 1 1.545 1 1 1 H90 ? bmse000544 5 15 1 1.545 1 1 1 H91 ? bmse000544 5 15 1 1.545 1 1 1 H92 ? bmse000544 5 15 1 1.545 1 1 1 H93 ? bmse000544 5 15 1 1.545 1 1 1 H115 ? bmse000544 5 15 1 1.545 1 1 1 H54 ? bmse000544 5 15 1 1.545 1 1 1 H53 ? bmse000544 5 15 1 1.545 1 1 1 H52 ? bmse000544 5 15 1 1.545 1 1 1 H88 ? bmse000544 5 15 1 1.545 1 1 1 H89 ? bmse000544 5 15 1 1.545 1 1 1 H86 ? bmse000544 5 15 1 1.545 1 1 1 H87 ? bmse000544 5 15 1 1.545 1 1 1 H84 ? bmse000544 5 15 1 1.545 1 1 1 H85 ? bmse000544 5 15 1 1.545 1 1 1 H82 ? bmse000544 5 15 1 1.545 1 1 1 H83 ? bmse000544 5 15 1 1.545 1 1 1 H80 ? bmse000544 5 15 1 1.545 1 1 1 H81 ? bmse000544 5 15 1 1.545 1 1 1 H78 ? bmse000544 5 15 1 1.545 1 1 1 H79 ? bmse000544 5 15 1 1.545 1 1 1 H76 ? bmse000544 5 15 1 1.545 1 1 1 H77 ? bmse000544 5 15 1 1.545 1 1 1 H74 ? bmse000544 5 15 1 1.545 1 1 1 H75 ? bmse000544 5 15 1 1.545 1 1 1 H72 ? bmse000544 5 15 1 1.545 1 1 1 H73 ? bmse000544 5 15 1 1.545 1 1 1 H70 ? bmse000544 5 15 1 1.545 1 1 1 H71 ? bmse000544 5 15 1 1.545 1 1 1 H68 ? bmse000544 5 15 1 1.545 1 1 1 H69 ? bmse000544 5 15 1 1.545 1 1 1 H66 ? bmse000544 5 15 1 1.545 1 1 1 H67 ? bmse000544 5 15 1 1.545 1 1 1 H64 ? bmse000544 5 15 1 1.545 1 1 1 H65 ? bmse000544 5 15 2 34.293 1 1 1 C31 ? bmse000544 5 15 2 34.293 1 1 1 C27 ? bmse000544 5 15 2 34.293 1 1 1 C29 ? bmse000544 5 15 2 34.293 1 1 1 C26 ? bmse000544 5 15 2 34.293 1 1 1 C25 ? bmse000544 5 15 2 34.293 1 1 1 C30 ? bmse000544 5 15 2 34.293 1 1 1 C28 ? bmse000544 5 15 2 34.293 1 1 1 C22 ? bmse000544 5 15 2 34.293 1 1 1 C20 ? bmse000544 5 15 2 34.293 1 1 1 C21 ? bmse000544 5 15 2 34.293 1 1 1 C19 ? bmse000544 5 15 2 34.293 1 1 1 C18 ? bmse000544 5 15 2 34.293 1 1 1 C17 ? bmse000544 5 15 2 34.293 1 1 1 C16 ? bmse000544 5 15 2 34.293 1 1 1 C15 ? bmse000544 5 15 2 34.293 1 1 1 C14 ? bmse000544 5 15 2 34.293 1 1 1 C13 ? bmse000544 5 15 2 34.293 1 1 1 C12 ? bmse000544 5 15 2 34.293 1 1 1 C11 ? bmse000544 5 15 2 34.293 1 1 1 C10 ? bmse000544 5 15 2 34.293 1 1 1 C9 ? bmse000544 5 15 2 34.293 1 1 1 C8 ? bmse000544 5 15 2 34.293 1 1 1 C7 ? bmse000544 5 16 1 1.449 1 1 1 H120 ? bmse000544 5 16 1 1.449 1 1 1 H118 ? bmse000544 5 16 1 1.449 1 1 1 H121 ? bmse000544 5 16 1 1.449 1 1 1 H119 ? bmse000544 5 16 1 1.449 1 1 1 H111 ? bmse000544 5 16 1 1.449 1 1 1 H112 ? bmse000544 5 16 1 1.449 1 1 1 H103 ? bmse000544 5 16 1 1.449 1 1 1 H104 ? bmse000544 5 16 1 1.449 1 1 1 H107 ? bmse000544 5 16 1 1.449 1 1 1 H108 ? bmse000544 5 16 1 1.449 1 1 1 H101 ? bmse000544 5 16 1 1.449 1 1 1 H102 ? bmse000544 5 16 1 1.449 1 1 1 H99 ? bmse000544 5 16 1 1.449 1 1 1 H100 ? bmse000544 5 16 1 1.449 1 1 1 H116 ? bmse000544 5 16 1 1.449 1 1 1 H109 ? bmse000544 5 16 1 1.449 1 1 1 H110 ? bmse000544 5 16 1 1.449 1 1 1 H105 ? bmse000544 5 16 1 1.449 1 1 1 H106 ? bmse000544 5 16 1 1.449 1 1 1 H94 ? bmse000544 5 16 1 1.449 1 1 1 H95 ? bmse000544 5 16 1 1.449 1 1 1 H90 ? bmse000544 5 16 1 1.449 1 1 1 H91 ? bmse000544 5 16 1 1.449 1 1 1 H92 ? bmse000544 5 16 1 1.449 1 1 1 H93 ? bmse000544 5 16 1 1.449 1 1 1 H115 ? bmse000544 5 16 1 1.449 1 1 1 H54 ? bmse000544 5 16 1 1.449 1 1 1 H53 ? bmse000544 5 16 1 1.449 1 1 1 H52 ? bmse000544 5 16 1 1.449 1 1 1 H88 ? bmse000544 5 16 1 1.449 1 1 1 H89 ? bmse000544 5 16 1 1.449 1 1 1 H86 ? bmse000544 5 16 1 1.449 1 1 1 H87 ? bmse000544 5 16 1 1.449 1 1 1 H84 ? bmse000544 5 16 1 1.449 1 1 1 H85 ? bmse000544 5 16 1 1.449 1 1 1 H82 ? bmse000544 5 16 1 1.449 1 1 1 H83 ? bmse000544 5 16 1 1.449 1 1 1 H80 ? bmse000544 5 16 1 1.449 1 1 1 H81 ? bmse000544 5 16 1 1.449 1 1 1 H78 ? bmse000544 5 16 1 1.449 1 1 1 H79 ? bmse000544 5 16 1 1.449 1 1 1 H76 ? bmse000544 5 16 1 1.449 1 1 1 H77 ? bmse000544 5 16 1 1.449 1 1 1 H74 ? bmse000544 5 16 1 1.449 1 1 1 H75 ? bmse000544 5 16 1 1.449 1 1 1 H72 ? bmse000544 5 16 1 1.449 1 1 1 H73 ? bmse000544 5 16 1 1.449 1 1 1 H70 ? bmse000544 5 16 1 1.449 1 1 1 H71 ? bmse000544 5 16 1 1.449 1 1 1 H68 ? bmse000544 5 16 1 1.449 1 1 1 H69 ? bmse000544 5 16 1 1.449 1 1 1 H66 ? bmse000544 5 16 1 1.449 1 1 1 H67 ? bmse000544 5 16 1 1.449 1 1 1 H64 ? bmse000544 5 16 1 1.449 1 1 1 H65 ? bmse000544 5 16 2 34.293 1 1 1 C31 ? bmse000544 5 16 2 34.293 1 1 1 C27 ? bmse000544 5 16 2 34.293 1 1 1 C29 ? bmse000544 5 16 2 34.293 1 1 1 C26 ? bmse000544 5 16 2 34.293 1 1 1 C25 ? bmse000544 5 16 2 34.293 1 1 1 C30 ? bmse000544 5 16 2 34.293 1 1 1 C28 ? bmse000544 5 16 2 34.293 1 1 1 C22 ? bmse000544 5 16 2 34.293 1 1 1 C20 ? bmse000544 5 16 2 34.293 1 1 1 C21 ? bmse000544 5 16 2 34.293 1 1 1 C19 ? bmse000544 5 16 2 34.293 1 1 1 C18 ? bmse000544 5 16 2 34.293 1 1 1 C17 ? bmse000544 5 16 2 34.293 1 1 1 C16 ? bmse000544 5 16 2 34.293 1 1 1 C15 ? bmse000544 5 16 2 34.293 1 1 1 C14 ? bmse000544 5 16 2 34.293 1 1 1 C13 ? bmse000544 5 16 2 34.293 1 1 1 C12 ? bmse000544 5 16 2 34.293 1 1 1 C11 ? bmse000544 5 16 2 34.293 1 1 1 C10 ? bmse000544 5 16 2 34.293 1 1 1 C9 ? bmse000544 5 16 2 34.293 1 1 1 C8 ? bmse000544 5 16 2 34.293 1 1 1 C7 ? bmse000544 5 17 1 1.256 1 1 1 H120 ? bmse000544 5 17 1 1.256 1 1 1 H118 ? bmse000544 5 17 1 1.256 1 1 1 H121 ? bmse000544 5 17 1 1.256 1 1 1 H119 ? bmse000544 5 17 1 1.256 1 1 1 H111 ? bmse000544 5 17 1 1.256 1 1 1 H112 ? bmse000544 5 17 1 1.256 1 1 1 H103 ? bmse000544 5 17 1 1.256 1 1 1 H104 ? bmse000544 5 17 1 1.256 1 1 1 H107 ? bmse000544 5 17 1 1.256 1 1 1 H108 ? bmse000544 5 17 1 1.256 1 1 1 H101 ? bmse000544 5 17 1 1.256 1 1 1 H102 ? bmse000544 5 17 1 1.256 1 1 1 H99 ? bmse000544 5 17 1 1.256 1 1 1 H100 ? bmse000544 5 17 1 1.256 1 1 1 H116 ? bmse000544 5 17 1 1.256 1 1 1 H109 ? bmse000544 5 17 1 1.256 1 1 1 H110 ? bmse000544 5 17 1 1.256 1 1 1 H105 ? bmse000544 5 17 1 1.256 1 1 1 H106 ? bmse000544 5 17 1 1.256 1 1 1 H94 ? bmse000544 5 17 1 1.256 1 1 1 H95 ? bmse000544 5 17 1 1.256 1 1 1 H90 ? bmse000544 5 17 1 1.256 1 1 1 H91 ? bmse000544 5 17 1 1.256 1 1 1 H92 ? bmse000544 5 17 1 1.256 1 1 1 H93 ? bmse000544 5 17 1 1.256 1 1 1 H115 ? bmse000544 5 17 1 1.256 1 1 1 H54 ? bmse000544 5 17 1 1.256 1 1 1 H53 ? bmse000544 5 17 1 1.256 1 1 1 H52 ? bmse000544 5 17 1 1.256 1 1 1 H88 ? bmse000544 5 17 1 1.256 1 1 1 H89 ? bmse000544 5 17 1 1.256 1 1 1 H86 ? bmse000544 5 17 1 1.256 1 1 1 H87 ? bmse000544 5 17 1 1.256 1 1 1 H84 ? bmse000544 5 17 1 1.256 1 1 1 H85 ? bmse000544 5 17 1 1.256 1 1 1 H82 ? bmse000544 5 17 1 1.256 1 1 1 H83 ? bmse000544 5 17 1 1.256 1 1 1 H80 ? bmse000544 5 17 1 1.256 1 1 1 H81 ? bmse000544 5 17 1 1.256 1 1 1 H78 ? bmse000544 5 17 1 1.256 1 1 1 H79 ? bmse000544 5 17 1 1.256 1 1 1 H76 ? bmse000544 5 17 1 1.256 1 1 1 H77 ? bmse000544 5 17 1 1.256 1 1 1 H74 ? bmse000544 5 17 1 1.256 1 1 1 H75 ? bmse000544 5 17 1 1.256 1 1 1 H72 ? bmse000544 5 17 1 1.256 1 1 1 H73 ? bmse000544 5 17 1 1.256 1 1 1 H70 ? bmse000544 5 17 1 1.256 1 1 1 H71 ? bmse000544 5 17 1 1.256 1 1 1 H68 ? bmse000544 5 17 1 1.256 1 1 1 H69 ? bmse000544 5 17 1 1.256 1 1 1 H66 ? bmse000544 5 17 1 1.256 1 1 1 H67 ? bmse000544 5 17 1 1.256 1 1 1 H64 ? bmse000544 5 17 1 1.256 1 1 1 H65 ? bmse000544 5 17 2 34.230 1 1 1 C31 ? bmse000544 5 17 2 34.230 1 1 1 C27 ? bmse000544 5 17 2 34.230 1 1 1 C29 ? bmse000544 5 17 2 34.230 1 1 1 C26 ? bmse000544 5 17 2 34.230 1 1 1 C25 ? bmse000544 5 17 2 34.230 1 1 1 C30 ? bmse000544 5 17 2 34.230 1 1 1 C28 ? bmse000544 5 17 2 34.230 1 1 1 C22 ? bmse000544 5 17 2 34.230 1 1 1 C20 ? bmse000544 5 17 2 34.230 1 1 1 C21 ? bmse000544 5 17 2 34.230 1 1 1 C19 ? bmse000544 5 17 2 34.230 1 1 1 C18 ? bmse000544 5 17 2 34.230 1 1 1 C17 ? bmse000544 5 17 2 34.230 1 1 1 C16 ? bmse000544 5 17 2 34.230 1 1 1 C15 ? bmse000544 5 17 2 34.230 1 1 1 C14 ? bmse000544 5 17 2 34.230 1 1 1 C13 ? bmse000544 5 17 2 34.230 1 1 1 C12 ? bmse000544 5 17 2 34.230 1 1 1 C11 ? bmse000544 5 17 2 34.230 1 1 1 C10 ? bmse000544 5 17 2 34.230 1 1 1 C9 ? bmse000544 5 17 2 34.230 1 1 1 C8 ? bmse000544 5 17 2 34.230 1 1 1 C7 ? bmse000544 5 18 1 1.268 1 1 1 H120 ? bmse000544 5 18 1 1.268 1 1 1 H118 ? bmse000544 5 18 1 1.268 1 1 1 H121 ? bmse000544 5 18 1 1.268 1 1 1 H119 ? bmse000544 5 18 1 1.268 1 1 1 H111 ? bmse000544 5 18 1 1.268 1 1 1 H112 ? bmse000544 5 18 1 1.268 1 1 1 H103 ? bmse000544 5 18 1 1.268 1 1 1 H104 ? bmse000544 5 18 1 1.268 1 1 1 H107 ? bmse000544 5 18 1 1.268 1 1 1 H108 ? bmse000544 5 18 1 1.268 1 1 1 H101 ? bmse000544 5 18 1 1.268 1 1 1 H102 ? bmse000544 5 18 1 1.268 1 1 1 H99 ? bmse000544 5 18 1 1.268 1 1 1 H100 ? bmse000544 5 18 1 1.268 1 1 1 H116 ? bmse000544 5 18 1 1.268 1 1 1 H109 ? bmse000544 5 18 1 1.268 1 1 1 H110 ? bmse000544 5 18 1 1.268 1 1 1 H105 ? bmse000544 5 18 1 1.268 1 1 1 H106 ? bmse000544 5 18 1 1.268 1 1 1 H94 ? bmse000544 5 18 1 1.268 1 1 1 H95 ? bmse000544 5 18 1 1.268 1 1 1 H90 ? bmse000544 5 18 1 1.268 1 1 1 H91 ? bmse000544 5 18 1 1.268 1 1 1 H92 ? bmse000544 5 18 1 1.268 1 1 1 H93 ? bmse000544 5 18 1 1.268 1 1 1 H115 ? bmse000544 5 18 1 1.268 1 1 1 H54 ? bmse000544 5 18 1 1.268 1 1 1 H53 ? bmse000544 5 18 1 1.268 1 1 1 H52 ? bmse000544 5 18 1 1.268 1 1 1 H88 ? bmse000544 5 18 1 1.268 1 1 1 H89 ? bmse000544 5 18 1 1.268 1 1 1 H86 ? bmse000544 5 18 1 1.268 1 1 1 H87 ? bmse000544 5 18 1 1.268 1 1 1 H84 ? bmse000544 5 18 1 1.268 1 1 1 H85 ? bmse000544 5 18 1 1.268 1 1 1 H82 ? bmse000544 5 18 1 1.268 1 1 1 H83 ? bmse000544 5 18 1 1.268 1 1 1 H80 ? bmse000544 5 18 1 1.268 1 1 1 H81 ? bmse000544 5 18 1 1.268 1 1 1 H78 ? bmse000544 5 18 1 1.268 1 1 1 H79 ? bmse000544 5 18 1 1.268 1 1 1 H76 ? bmse000544 5 18 1 1.268 1 1 1 H77 ? bmse000544 5 18 1 1.268 1 1 1 H74 ? bmse000544 5 18 1 1.268 1 1 1 H75 ? bmse000544 5 18 1 1.268 1 1 1 H72 ? bmse000544 5 18 1 1.268 1 1 1 H73 ? bmse000544 5 18 1 1.268 1 1 1 H70 ? bmse000544 5 18 1 1.268 1 1 1 H71 ? bmse000544 5 18 1 1.268 1 1 1 H68 ? bmse000544 5 18 1 1.268 1 1 1 H69 ? bmse000544 5 18 1 1.268 1 1 1 H66 ? bmse000544 5 18 1 1.268 1 1 1 H67 ? bmse000544 5 18 1 1.268 1 1 1 H64 ? bmse000544 5 18 1 1.268 1 1 1 H65 ? bmse000544 5 18 2 31.662 1 1 1 C31 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C27 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C29 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C26 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C25 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C30 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C28 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C22 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C20 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C21 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C19 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C18 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C17 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C16 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C15 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C14 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C13 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C12 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C11 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C10 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C9 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C8 'broad peak' bmse000544 5 18 2 31.662 1 1 1 C7 'broad peak' bmse000544 5 19 1 1.848 1 1 1 H120 ? bmse000544 5 19 1 1.848 1 1 1 H118 ? bmse000544 5 19 1 1.848 1 1 1 H121 ? bmse000544 5 19 1 1.848 1 1 1 H119 ? bmse000544 5 19 1 1.848 1 1 1 H111 ? bmse000544 5 19 1 1.848 1 1 1 H112 ? bmse000544 5 19 1 1.848 1 1 1 H103 ? bmse000544 5 19 1 1.848 1 1 1 H104 ? bmse000544 5 19 1 1.848 1 1 1 H107 ? bmse000544 5 19 1 1.848 1 1 1 H108 ? bmse000544 5 19 1 1.848 1 1 1 H101 ? bmse000544 5 19 1 1.848 1 1 1 H102 ? bmse000544 5 19 1 1.848 1 1 1 H99 ? bmse000544 5 19 1 1.848 1 1 1 H100 ? bmse000544 5 19 1 1.848 1 1 1 H116 ? bmse000544 5 19 1 1.848 1 1 1 H109 ? bmse000544 5 19 1 1.848 1 1 1 H110 ? bmse000544 5 19 1 1.848 1 1 1 H105 ? bmse000544 5 19 1 1.848 1 1 1 H106 ? bmse000544 5 19 1 1.848 1 1 1 H94 ? bmse000544 5 19 1 1.848 1 1 1 H95 ? bmse000544 5 19 1 1.848 1 1 1 H90 ? bmse000544 5 19 1 1.848 1 1 1 H91 ? bmse000544 5 19 1 1.848 1 1 1 H92 ? bmse000544 5 19 1 1.848 1 1 1 H93 ? bmse000544 5 19 1 1.848 1 1 1 H115 ? bmse000544 5 19 1 1.848 1 1 1 H54 ? bmse000544 5 19 1 1.848 1 1 1 H53 ? bmse000544 5 19 1 1.848 1 1 1 H52 ? bmse000544 5 19 1 1.848 1 1 1 H88 ? bmse000544 5 19 1 1.848 1 1 1 H89 ? bmse000544 5 19 1 1.848 1 1 1 H86 ? bmse000544 5 19 1 1.848 1 1 1 H87 ? bmse000544 5 19 1 1.848 1 1 1 H84 ? bmse000544 5 19 1 1.848 1 1 1 H85 ? bmse000544 5 19 1 1.848 1 1 1 H82 ? bmse000544 5 19 1 1.848 1 1 1 H83 ? bmse000544 5 19 1 1.848 1 1 1 H80 ? bmse000544 5 19 1 1.848 1 1 1 H81 ? bmse000544 5 19 1 1.848 1 1 1 H78 ? bmse000544 5 19 1 1.848 1 1 1 H79 ? bmse000544 5 19 1 1.848 1 1 1 H76 ? bmse000544 5 19 1 1.848 1 1 1 H77 ? bmse000544 5 19 1 1.848 1 1 1 H74 ? bmse000544 5 19 1 1.848 1 1 1 H75 ? bmse000544 5 19 1 1.848 1 1 1 H72 ? bmse000544 5 19 1 1.848 1 1 1 H73 ? bmse000544 5 19 1 1.848 1 1 1 H70 ? bmse000544 5 19 1 1.848 1 1 1 H71 ? bmse000544 5 19 1 1.848 1 1 1 H68 ? bmse000544 5 19 1 1.848 1 1 1 H69 ? bmse000544 5 19 1 1.848 1 1 1 H66 ? bmse000544 5 19 1 1.848 1 1 1 H67 ? bmse000544 5 19 1 1.848 1 1 1 H64 ? bmse000544 5 19 1 1.848 1 1 1 H65 ? bmse000544 5 19 2 30.324 1 1 1 C31 ? bmse000544 5 19 2 30.324 1 1 1 C27 ? bmse000544 5 19 2 30.324 1 1 1 C29 ? bmse000544 5 19 2 30.324 1 1 1 C26 ? bmse000544 5 19 2 30.324 1 1 1 C25 ? bmse000544 5 19 2 30.324 1 1 1 C30 ? bmse000544 5 19 2 30.324 1 1 1 C28 ? bmse000544 5 19 2 30.324 1 1 1 C22 ? bmse000544 5 19 2 30.324 1 1 1 C20 ? bmse000544 5 19 2 30.324 1 1 1 C21 ? bmse000544 5 19 2 30.324 1 1 1 C19 ? bmse000544 5 19 2 30.324 1 1 1 C18 ? bmse000544 5 19 2 30.324 1 1 1 C17 ? bmse000544 5 19 2 30.324 1 1 1 C16 ? bmse000544 5 19 2 30.324 1 1 1 C15 ? bmse000544 5 19 2 30.324 1 1 1 C14 ? bmse000544 5 19 2 30.324 1 1 1 C13 ? bmse000544 5 19 2 30.324 1 1 1 C12 ? bmse000544 5 19 2 30.324 1 1 1 C11 ? bmse000544 5 19 2 30.324 1 1 1 C10 ? bmse000544 5 19 2 30.324 1 1 1 C9 ? bmse000544 5 19 2 30.324 1 1 1 C8 ? bmse000544 5 19 2 30.324 1 1 1 C7 ? bmse000544 5 20 1 1.557 1 1 1 H120 ? bmse000544 5 20 1 1.557 1 1 1 H118 ? bmse000544 5 20 1 1.557 1 1 1 H121 ? bmse000544 5 20 1 1.557 1 1 1 H119 ? bmse000544 5 20 1 1.557 1 1 1 H111 ? bmse000544 5 20 1 1.557 1 1 1 H112 ? bmse000544 5 20 1 1.557 1 1 1 H103 ? bmse000544 5 20 1 1.557 1 1 1 H104 ? bmse000544 5 20 1 1.557 1 1 1 H107 ? bmse000544 5 20 1 1.557 1 1 1 H108 ? bmse000544 5 20 1 1.557 1 1 1 H101 ? bmse000544 5 20 1 1.557 1 1 1 H102 ? bmse000544 5 20 1 1.557 1 1 1 H99 ? bmse000544 5 20 1 1.557 1 1 1 H100 ? bmse000544 5 20 1 1.557 1 1 1 H116 ? bmse000544 5 20 1 1.557 1 1 1 H109 ? bmse000544 5 20 1 1.557 1 1 1 H110 ? bmse000544 5 20 1 1.557 1 1 1 H105 ? bmse000544 5 20 1 1.557 1 1 1 H106 ? bmse000544 5 20 1 1.557 1 1 1 H94 ? bmse000544 5 20 1 1.557 1 1 1 H95 ? bmse000544 5 20 1 1.557 1 1 1 H90 ? bmse000544 5 20 1 1.557 1 1 1 H91 ? bmse000544 5 20 1 1.557 1 1 1 H92 ? bmse000544 5 20 1 1.557 1 1 1 H93 ? bmse000544 5 20 1 1.557 1 1 1 H115 ? bmse000544 5 20 1 1.557 1 1 1 H54 ? bmse000544 5 20 1 1.557 1 1 1 H53 ? bmse000544 5 20 1 1.557 1 1 1 H52 ? bmse000544 5 20 1 1.557 1 1 1 H88 ? bmse000544 5 20 1 1.557 1 1 1 H89 ? bmse000544 5 20 1 1.557 1 1 1 H86 ? bmse000544 5 20 1 1.557 1 1 1 H87 ? bmse000544 5 20 1 1.557 1 1 1 H84 ? bmse000544 5 20 1 1.557 1 1 1 H85 ? bmse000544 5 20 1 1.557 1 1 1 H82 ? bmse000544 5 20 1 1.557 1 1 1 H83 ? bmse000544 5 20 1 1.557 1 1 1 H80 ? bmse000544 5 20 1 1.557 1 1 1 H81 ? bmse000544 5 20 1 1.557 1 1 1 H78 ? bmse000544 5 20 1 1.557 1 1 1 H79 ? bmse000544 5 20 1 1.557 1 1 1 H76 ? bmse000544 5 20 1 1.557 1 1 1 H77 ? bmse000544 5 20 1 1.557 1 1 1 H74 ? bmse000544 5 20 1 1.557 1 1 1 H75 ? bmse000544 5 20 1 1.557 1 1 1 H72 ? bmse000544 5 20 1 1.557 1 1 1 H73 ? bmse000544 5 20 1 1.557 1 1 1 H70 ? bmse000544 5 20 1 1.557 1 1 1 H71 ? bmse000544 5 20 1 1.557 1 1 1 H68 ? bmse000544 5 20 1 1.557 1 1 1 H69 ? bmse000544 5 20 1 1.557 1 1 1 H66 ? bmse000544 5 20 1 1.557 1 1 1 H67 ? bmse000544 5 20 1 1.557 1 1 1 H64 ? bmse000544 5 20 1 1.557 1 1 1 H65 ? bmse000544 5 20 2 30.325 1 1 1 C33 ? bmse000544 5 21 1 1.613 1 1 1 H120 ? bmse000544 5 21 1 1.613 1 1 1 H118 ? bmse000544 5 21 1 1.613 1 1 1 H121 ? bmse000544 5 21 1 1.613 1 1 1 H119 ? bmse000544 5 21 1 1.613 1 1 1 H111 ? bmse000544 5 21 1 1.613 1 1 1 H112 ? bmse000544 5 21 1 1.613 1 1 1 H103 ? bmse000544 5 21 1 1.613 1 1 1 H104 ? bmse000544 5 21 1 1.613 1 1 1 H107 ? bmse000544 5 21 1 1.613 1 1 1 H108 ? bmse000544 5 21 1 1.613 1 1 1 H101 ? bmse000544 5 21 1 1.613 1 1 1 H102 ? bmse000544 5 21 1 1.613 1 1 1 H99 ? bmse000544 5 21 1 1.613 1 1 1 H100 ? bmse000544 5 21 1 1.613 1 1 1 H116 ? bmse000544 5 21 1 1.613 1 1 1 H109 ? bmse000544 5 21 1 1.613 1 1 1 H110 ? bmse000544 5 21 1 1.613 1 1 1 H105 ? bmse000544 5 21 1 1.613 1 1 1 H106 ? bmse000544 5 21 1 1.613 1 1 1 H94 ? bmse000544 5 21 1 1.613 1 1 1 H95 ? bmse000544 5 21 1 1.613 1 1 1 H90 ? bmse000544 5 21 1 1.613 1 1 1 H91 ? bmse000544 5 21 1 1.613 1 1 1 H92 ? bmse000544 5 21 1 1.613 1 1 1 H93 ? bmse000544 5 21 1 1.613 1 1 1 H115 ? bmse000544 5 21 1 1.613 1 1 1 H54 ? bmse000544 5 21 1 1.613 1 1 1 H53 ? bmse000544 5 21 1 1.613 1 1 1 H52 ? bmse000544 5 21 1 1.613 1 1 1 H88 ? bmse000544 5 21 1 1.613 1 1 1 H89 ? bmse000544 5 21 1 1.613 1 1 1 H86 ? bmse000544 5 21 1 1.613 1 1 1 H87 ? bmse000544 5 21 1 1.613 1 1 1 H84 ? bmse000544 5 21 1 1.613 1 1 1 H85 ? bmse000544 5 21 1 1.613 1 1 1 H82 ? bmse000544 5 21 1 1.613 1 1 1 H83 ? bmse000544 5 21 1 1.613 1 1 1 H80 ? bmse000544 5 21 1 1.613 1 1 1 H81 ? bmse000544 5 21 1 1.613 1 1 1 H78 ? bmse000544 5 21 1 1.613 1 1 1 H79 ? bmse000544 5 21 1 1.613 1 1 1 H76 ? bmse000544 5 21 1 1.613 1 1 1 H77 ? bmse000544 5 21 1 1.613 1 1 1 H74 ? bmse000544 5 21 1 1.613 1 1 1 H75 ? bmse000544 5 21 1 1.613 1 1 1 H72 ? bmse000544 5 21 1 1.613 1 1 1 H73 ? bmse000544 5 21 1 1.613 1 1 1 H70 ? bmse000544 5 21 1 1.613 1 1 1 H71 ? bmse000544 5 21 1 1.613 1 1 1 H68 ? bmse000544 5 21 1 1.613 1 1 1 H69 ? bmse000544 5 21 1 1.613 1 1 1 H66 ? bmse000544 5 21 1 1.613 1 1 1 H67 ? bmse000544 5 21 1 1.613 1 1 1 H64 ? bmse000544 5 21 1 1.613 1 1 1 H65 ? bmse000544 5 21 2 27.675 1 1 1 C31 ? bmse000544 5 21 2 27.675 1 1 1 C27 ? bmse000544 5 21 2 27.675 1 1 1 C29 ? bmse000544 5 21 2 27.675 1 1 1 C26 ? bmse000544 5 21 2 27.675 1 1 1 C25 ? bmse000544 5 21 2 27.675 1 1 1 C30 ? bmse000544 5 21 2 27.675 1 1 1 C28 ? bmse000544 5 21 2 27.675 1 1 1 C22 ? bmse000544 5 21 2 27.675 1 1 1 C20 ? bmse000544 5 21 2 27.675 1 1 1 C21 ? bmse000544 5 21 2 27.675 1 1 1 C19 ? bmse000544 5 21 2 27.675 1 1 1 C18 ? bmse000544 5 21 2 27.675 1 1 1 C17 ? bmse000544 5 21 2 27.675 1 1 1 C16 ? bmse000544 5 21 2 27.675 1 1 1 C15 ? bmse000544 5 21 2 27.675 1 1 1 C14 ? bmse000544 5 21 2 27.675 1 1 1 C13 ? bmse000544 5 21 2 27.675 1 1 1 C12 ? bmse000544 5 21 2 27.675 1 1 1 C11 ? bmse000544 5 21 2 27.675 1 1 1 C10 ? bmse000544 5 21 2 27.675 1 1 1 C9 ? bmse000544 5 21 2 27.675 1 1 1 C8 ? bmse000544 5 21 2 27.675 1 1 1 C7 ? bmse000544 5 22 1 1.335 1 1 1 H120 ? bmse000544 5 22 1 1.335 1 1 1 H118 ? bmse000544 5 22 1 1.335 1 1 1 H121 ? bmse000544 5 22 1 1.335 1 1 1 H119 ? bmse000544 5 22 1 1.335 1 1 1 H111 ? bmse000544 5 22 1 1.335 1 1 1 H112 ? bmse000544 5 22 1 1.335 1 1 1 H103 ? bmse000544 5 22 1 1.335 1 1 1 H104 ? bmse000544 5 22 1 1.335 1 1 1 H107 ? bmse000544 5 22 1 1.335 1 1 1 H108 ? bmse000544 5 22 1 1.335 1 1 1 H101 ? bmse000544 5 22 1 1.335 1 1 1 H102 ? bmse000544 5 22 1 1.335 1 1 1 H99 ? bmse000544 5 22 1 1.335 1 1 1 H100 ? bmse000544 5 22 1 1.335 1 1 1 H116 ? bmse000544 5 22 1 1.335 1 1 1 H109 ? bmse000544 5 22 1 1.335 1 1 1 H110 ? bmse000544 5 22 1 1.335 1 1 1 H105 ? bmse000544 5 22 1 1.335 1 1 1 H106 ? bmse000544 5 22 1 1.335 1 1 1 H94 ? bmse000544 5 22 1 1.335 1 1 1 H95 ? bmse000544 5 22 1 1.335 1 1 1 H90 ? bmse000544 5 22 1 1.335 1 1 1 H91 ? bmse000544 5 22 1 1.335 1 1 1 H92 ? bmse000544 5 22 1 1.335 1 1 1 H93 ? bmse000544 5 22 1 1.335 1 1 1 H115 ? bmse000544 5 22 1 1.335 1 1 1 H54 ? bmse000544 5 22 1 1.335 1 1 1 H53 ? bmse000544 5 22 1 1.335 1 1 1 H52 ? bmse000544 5 22 1 1.335 1 1 1 H88 ? bmse000544 5 22 1 1.335 1 1 1 H89 ? bmse000544 5 22 1 1.335 1 1 1 H86 ? bmse000544 5 22 1 1.335 1 1 1 H87 ? bmse000544 5 22 1 1.335 1 1 1 H84 ? bmse000544 5 22 1 1.335 1 1 1 H85 ? bmse000544 5 22 1 1.335 1 1 1 H82 ? bmse000544 5 22 1 1.335 1 1 1 H83 ? bmse000544 5 22 1 1.335 1 1 1 H80 ? bmse000544 5 22 1 1.335 1 1 1 H81 ? bmse000544 5 22 1 1.335 1 1 1 H78 ? bmse000544 5 22 1 1.335 1 1 1 H79 ? bmse000544 5 22 1 1.335 1 1 1 H76 ? bmse000544 5 22 1 1.335 1 1 1 H77 ? bmse000544 5 22 1 1.335 1 1 1 H74 ? bmse000544 5 22 1 1.335 1 1 1 H75 ? bmse000544 5 22 1 1.335 1 1 1 H72 ? bmse000544 5 22 1 1.335 1 1 1 H73 ? bmse000544 5 22 1 1.335 1 1 1 H70 ? bmse000544 5 22 1 1.335 1 1 1 H71 ? bmse000544 5 22 1 1.335 1 1 1 H68 ? bmse000544 5 22 1 1.335 1 1 1 H69 ? bmse000544 5 22 1 1.335 1 1 1 H66 ? bmse000544 5 22 1 1.335 1 1 1 H67 ? bmse000544 5 22 1 1.335 1 1 1 H64 ? bmse000544 5 22 1 1.335 1 1 1 H65 ? bmse000544 5 22 2 26.349 1 1 1 C31 ? bmse000544 5 22 2 26.349 1 1 1 C27 ? bmse000544 5 22 2 26.349 1 1 1 C29 ? bmse000544 5 22 2 26.349 1 1 1 C26 ? bmse000544 5 22 2 26.349 1 1 1 C25 ? bmse000544 5 22 2 26.349 1 1 1 C30 ? bmse000544 5 22 2 26.349 1 1 1 C28 ? bmse000544 5 22 2 26.349 1 1 1 C22 ? bmse000544 5 22 2 26.349 1 1 1 C20 ? bmse000544 5 22 2 26.349 1 1 1 C21 ? bmse000544 5 22 2 26.349 1 1 1 C19 ? bmse000544 5 22 2 26.349 1 1 1 C18 ? bmse000544 5 22 2 26.349 1 1 1 C17 ? bmse000544 5 22 2 26.349 1 1 1 C16 ? bmse000544 5 22 2 26.349 1 1 1 C15 ? bmse000544 5 22 2 26.349 1 1 1 C14 ? bmse000544 5 22 2 26.349 1 1 1 C13 ? bmse000544 5 22 2 26.349 1 1 1 C12 ? bmse000544 5 22 2 26.349 1 1 1 C11 ? bmse000544 5 22 2 26.349 1 1 1 C10 ? bmse000544 5 22 2 26.349 1 1 1 C9 ? bmse000544 5 22 2 26.349 1 1 1 C8 ? bmse000544 5 22 2 26.349 1 1 1 C7 ? bmse000544 5 23 1 1.143 1 1 1 H120 ? bmse000544 5 23 1 1.143 1 1 1 H118 ? bmse000544 5 23 1 1.143 1 1 1 H121 ? bmse000544 5 23 1 1.143 1 1 1 H119 ? bmse000544 5 23 1 1.143 1 1 1 H111 ? bmse000544 5 23 1 1.143 1 1 1 H112 ? bmse000544 5 23 1 1.143 1 1 1 H103 ? bmse000544 5 23 1 1.143 1 1 1 H104 ? bmse000544 5 23 1 1.143 1 1 1 H107 ? bmse000544 5 23 1 1.143 1 1 1 H108 ? bmse000544 5 23 1 1.143 1 1 1 H101 ? bmse000544 5 23 1 1.143 1 1 1 H102 ? bmse000544 5 23 1 1.143 1 1 1 H99 ? bmse000544 5 23 1 1.143 1 1 1 H100 ? bmse000544 5 23 1 1.143 1 1 1 H116 ? bmse000544 5 23 1 1.143 1 1 1 H109 ? bmse000544 5 23 1 1.143 1 1 1 H110 ? bmse000544 5 23 1 1.143 1 1 1 H105 ? bmse000544 5 23 1 1.143 1 1 1 H106 ? bmse000544 5 23 1 1.143 1 1 1 H94 ? bmse000544 5 23 1 1.143 1 1 1 H95 ? bmse000544 5 23 1 1.143 1 1 1 H90 ? bmse000544 5 23 1 1.143 1 1 1 H91 ? bmse000544 5 23 1 1.143 1 1 1 H92 ? bmse000544 5 23 1 1.143 1 1 1 H93 ? bmse000544 5 23 1 1.143 1 1 1 H115 ? bmse000544 5 23 1 1.143 1 1 1 H54 ? bmse000544 5 23 1 1.143 1 1 1 H53 ? bmse000544 5 23 1 1.143 1 1 1 H52 ? bmse000544 5 23 1 1.143 1 1 1 H88 ? bmse000544 5 23 1 1.143 1 1 1 H89 ? bmse000544 5 23 1 1.143 1 1 1 H86 ? bmse000544 5 23 1 1.143 1 1 1 H87 ? bmse000544 5 23 1 1.143 1 1 1 H84 ? bmse000544 5 23 1 1.143 1 1 1 H85 ? bmse000544 5 23 1 1.143 1 1 1 H82 ? bmse000544 5 23 1 1.143 1 1 1 H83 ? bmse000544 5 23 1 1.143 1 1 1 H80 ? bmse000544 5 23 1 1.143 1 1 1 H81 ? bmse000544 5 23 1 1.143 1 1 1 H78 ? bmse000544 5 23 1 1.143 1 1 1 H79 ? bmse000544 5 23 1 1.143 1 1 1 H76 ? bmse000544 5 23 1 1.143 1 1 1 H77 ? bmse000544 5 23 1 1.143 1 1 1 H74 ? bmse000544 5 23 1 1.143 1 1 1 H75 ? bmse000544 5 23 1 1.143 1 1 1 H72 ? bmse000544 5 23 1 1.143 1 1 1 H73 ? bmse000544 5 23 1 1.143 1 1 1 H70 ? bmse000544 5 23 1 1.143 1 1 1 H71 ? bmse000544 5 23 1 1.143 1 1 1 H68 ? bmse000544 5 23 1 1.143 1 1 1 H69 ? bmse000544 5 23 1 1.143 1 1 1 H66 ? bmse000544 5 23 1 1.143 1 1 1 H67 ? bmse000544 5 23 1 1.143 1 1 1 H64 ? bmse000544 5 23 1 1.143 1 1 1 H65 ? bmse000544 5 23 2 26.349 1 1 1 C31 ? bmse000544 5 23 2 26.349 1 1 1 C27 ? bmse000544 5 23 2 26.349 1 1 1 C29 ? bmse000544 5 23 2 26.349 1 1 1 C26 ? bmse000544 5 23 2 26.349 1 1 1 C25 ? bmse000544 5 23 2 26.349 1 1 1 C30 ? bmse000544 5 23 2 26.349 1 1 1 C28 ? bmse000544 5 23 2 26.349 1 1 1 C22 ? bmse000544 5 23 2 26.349 1 1 1 C20 ? bmse000544 5 23 2 26.349 1 1 1 C21 ? bmse000544 5 23 2 26.349 1 1 1 C19 ? bmse000544 5 23 2 26.349 1 1 1 C18 ? bmse000544 5 23 2 26.349 1 1 1 C17 ? bmse000544 5 23 2 26.349 1 1 1 C16 ? bmse000544 5 23 2 26.349 1 1 1 C15 ? bmse000544 5 23 2 26.349 1 1 1 C14 ? bmse000544 5 23 2 26.349 1 1 1 C13 ? bmse000544 5 23 2 26.349 1 1 1 C12 ? bmse000544 5 23 2 26.349 1 1 1 C11 ? bmse000544 5 23 2 26.349 1 1 1 C10 ? bmse000544 5 23 2 26.349 1 1 1 C9 ? bmse000544 5 23 2 26.349 1 1 1 C8 ? bmse000544 5 23 2 26.349 1 1 1 C7 ? bmse000544 5 24 1 1.285 1 1 1 H120 ? bmse000544 5 24 1 1.285 1 1 1 H118 ? bmse000544 5 24 1 1.285 1 1 1 H121 ? bmse000544 5 24 1 1.285 1 1 1 H119 ? bmse000544 5 24 1 1.285 1 1 1 H111 ? bmse000544 5 24 1 1.285 1 1 1 H112 ? bmse000544 5 24 1 1.285 1 1 1 H103 ? bmse000544 5 24 1 1.285 1 1 1 H104 ? bmse000544 5 24 1 1.285 1 1 1 H107 ? bmse000544 5 24 1 1.285 1 1 1 H108 ? bmse000544 5 24 1 1.285 1 1 1 H101 ? bmse000544 5 24 1 1.285 1 1 1 H102 ? bmse000544 5 24 1 1.285 1 1 1 H99 ? bmse000544 5 24 1 1.285 1 1 1 H100 ? bmse000544 5 24 1 1.285 1 1 1 H116 ? bmse000544 5 24 1 1.285 1 1 1 H109 ? bmse000544 5 24 1 1.285 1 1 1 H110 ? bmse000544 5 24 1 1.285 1 1 1 H105 ? bmse000544 5 24 1 1.285 1 1 1 H106 ? bmse000544 5 24 1 1.285 1 1 1 H94 ? bmse000544 5 24 1 1.285 1 1 1 H95 ? bmse000544 5 24 1 1.285 1 1 1 H90 ? bmse000544 5 24 1 1.285 1 1 1 H91 ? bmse000544 5 24 1 1.285 1 1 1 H92 ? bmse000544 5 24 1 1.285 1 1 1 H93 ? bmse000544 5 24 1 1.285 1 1 1 H115 ? bmse000544 5 24 1 1.285 1 1 1 H54 ? bmse000544 5 24 1 1.285 1 1 1 H53 ? bmse000544 5 24 1 1.285 1 1 1 H52 ? bmse000544 5 24 1 1.285 1 1 1 H88 ? bmse000544 5 24 1 1.285 1 1 1 H89 ? bmse000544 5 24 1 1.285 1 1 1 H86 ? bmse000544 5 24 1 1.285 1 1 1 H87 ? bmse000544 5 24 1 1.285 1 1 1 H84 ? bmse000544 5 24 1 1.285 1 1 1 H85 ? bmse000544 5 24 1 1.285 1 1 1 H82 ? bmse000544 5 24 1 1.285 1 1 1 H83 ? bmse000544 5 24 1 1.285 1 1 1 H80 ? bmse000544 5 24 1 1.285 1 1 1 H81 ? bmse000544 5 24 1 1.285 1 1 1 H78 ? bmse000544 5 24 1 1.285 1 1 1 H79 ? bmse000544 5 24 1 1.285 1 1 1 H76 ? bmse000544 5 24 1 1.285 1 1 1 H77 ? bmse000544 5 24 1 1.285 1 1 1 H74 ? bmse000544 5 24 1 1.285 1 1 1 H75 ? bmse000544 5 24 1 1.285 1 1 1 H72 ? bmse000544 5 24 1 1.285 1 1 1 H73 ? bmse000544 5 24 1 1.285 1 1 1 H70 ? bmse000544 5 24 1 1.285 1 1 1 H71 ? bmse000544 5 24 1 1.285 1 1 1 H68 ? bmse000544 5 24 1 1.285 1 1 1 H69 ? bmse000544 5 24 1 1.285 1 1 1 H66 ? bmse000544 5 24 1 1.285 1 1 1 H67 ? bmse000544 5 24 1 1.285 1 1 1 H64 ? bmse000544 5 24 1 1.285 1 1 1 H65 ? bmse000544 5 24 2 25.006 1 1 1 C31 ? bmse000544 5 24 2 25.006 1 1 1 C27 ? bmse000544 5 24 2 25.006 1 1 1 C29 ? bmse000544 5 24 2 25.006 1 1 1 C26 ? bmse000544 5 24 2 25.006 1 1 1 C25 ? bmse000544 5 24 2 25.006 1 1 1 C30 ? bmse000544 5 24 2 25.006 1 1 1 C28 ? bmse000544 5 24 2 25.006 1 1 1 C22 ? bmse000544 5 24 2 25.006 1 1 1 C20 ? bmse000544 5 24 2 25.006 1 1 1 C21 ? bmse000544 5 24 2 25.006 1 1 1 C19 ? bmse000544 5 24 2 25.006 1 1 1 C18 ? bmse000544 5 24 2 25.006 1 1 1 C17 ? bmse000544 5 24 2 25.006 1 1 1 C16 ? bmse000544 5 24 2 25.006 1 1 1 C15 ? bmse000544 5 24 2 25.006 1 1 1 C14 ? bmse000544 5 24 2 25.006 1 1 1 C13 ? bmse000544 5 24 2 25.006 1 1 1 C12 ? bmse000544 5 24 2 25.006 1 1 1 C11 ? bmse000544 5 24 2 25.006 1 1 1 C10 ? bmse000544 5 24 2 25.006 1 1 1 C9 ? bmse000544 5 24 2 25.006 1 1 1 C8 ? bmse000544 5 24 2 25.006 1 1 1 C7 ? bmse000544 5 25 1 0.868 1 1 1 H51 ? bmse000544 5 25 1 0.868 1 1 1 H50 ? bmse000544 5 25 1 0.868 1 1 1 H49 ? bmse000544 5 25 1 0.868 1 1 1 H54 ? bmse000544 5 25 1 0.868 1 1 1 H53 ? bmse000544 5 25 1 0.868 1 1 1 H52 ? bmse000544 5 25 2 25.024 1 1 1 C2 'Long range coupling with peak(s) c 27' bmse000544 5 25 2 25.024 1 1 1 C3 'Long range coupling with peak(s) c 27' bmse000544 5 26 1 1.495 1 1 1 H120 ? bmse000544 5 26 1 1.495 1 1 1 H118 ? bmse000544 5 26 1 1.495 1 1 1 H121 ? bmse000544 5 26 1 1.495 1 1 1 H119 ? bmse000544 5 26 1 1.495 1 1 1 H111 ? bmse000544 5 26 1 1.495 1 1 1 H112 ? bmse000544 5 26 1 1.495 1 1 1 H103 ? bmse000544 5 26 1 1.495 1 1 1 H104 ? bmse000544 5 26 1 1.495 1 1 1 H107 ? bmse000544 5 26 1 1.495 1 1 1 H108 ? bmse000544 5 26 1 1.495 1 1 1 H101 ? bmse000544 5 26 1 1.495 1 1 1 H102 ? bmse000544 5 26 1 1.495 1 1 1 H99 ? bmse000544 5 26 1 1.495 1 1 1 H100 ? bmse000544 5 26 1 1.495 1 1 1 H116 ? bmse000544 5 26 1 1.495 1 1 1 H109 ? bmse000544 5 26 1 1.495 1 1 1 H110 ? bmse000544 5 26 1 1.495 1 1 1 H105 ? bmse000544 5 26 1 1.495 1 1 1 H106 ? bmse000544 5 26 1 1.495 1 1 1 H94 ? bmse000544 5 26 1 1.495 1 1 1 H95 ? bmse000544 5 26 1 1.495 1 1 1 H90 ? bmse000544 5 26 1 1.495 1 1 1 H91 ? bmse000544 5 26 1 1.495 1 1 1 H92 ? bmse000544 5 26 1 1.495 1 1 1 H93 ? bmse000544 5 26 1 1.495 1 1 1 H115 ? bmse000544 5 26 1 1.495 1 1 1 H54 ? bmse000544 5 26 1 1.495 1 1 1 H53 ? bmse000544 5 26 1 1.495 1 1 1 H52 ? bmse000544 5 26 1 1.495 1 1 1 H88 ? bmse000544 5 26 1 1.495 1 1 1 H89 ? bmse000544 5 26 1 1.495 1 1 1 H86 ? bmse000544 5 26 1 1.495 1 1 1 H87 ? bmse000544 5 26 1 1.495 1 1 1 H84 ? bmse000544 5 26 1 1.495 1 1 1 H85 ? bmse000544 5 26 1 1.495 1 1 1 H82 ? bmse000544 5 26 1 1.495 1 1 1 H83 ? bmse000544 5 26 1 1.495 1 1 1 H80 ? bmse000544 5 26 1 1.495 1 1 1 H81 ? bmse000544 5 26 1 1.495 1 1 1 H78 ? bmse000544 5 26 1 1.495 1 1 1 H79 ? bmse000544 5 26 1 1.495 1 1 1 H76 ? bmse000544 5 26 1 1.495 1 1 1 H77 ? bmse000544 5 26 1 1.495 1 1 1 H74 ? bmse000544 5 26 1 1.495 1 1 1 H75 ? bmse000544 5 26 1 1.495 1 1 1 H72 ? bmse000544 5 26 1 1.495 1 1 1 H73 ? bmse000544 5 26 1 1.495 1 1 1 H70 ? bmse000544 5 26 1 1.495 1 1 1 H71 ? bmse000544 5 26 1 1.495 1 1 1 H68 ? bmse000544 5 26 1 1.495 1 1 1 H69 ? bmse000544 5 26 1 1.495 1 1 1 H66 ? bmse000544 5 26 1 1.495 1 1 1 H67 ? bmse000544 5 26 1 1.495 1 1 1 H64 ? bmse000544 5 26 1 1.495 1 1 1 H65 ? bmse000544 5 26 2 23.644 1 1 1 C31 ? bmse000544 5 26 2 23.644 1 1 1 C27 ? bmse000544 5 26 2 23.644 1 1 1 C29 ? bmse000544 5 26 2 23.644 1 1 1 C26 ? bmse000544 5 26 2 23.644 1 1 1 C25 ? bmse000544 5 26 2 23.644 1 1 1 C30 ? bmse000544 5 26 2 23.644 1 1 1 C28 ? bmse000544 5 26 2 23.644 1 1 1 C22 ? bmse000544 5 26 2 23.644 1 1 1 C20 ? bmse000544 5 26 2 23.644 1 1 1 C21 ? bmse000544 5 26 2 23.644 1 1 1 C19 ? bmse000544 5 26 2 23.644 1 1 1 C18 ? bmse000544 5 26 2 23.644 1 1 1 C17 ? bmse000544 5 26 2 23.644 1 1 1 C16 ? bmse000544 5 26 2 23.644 1 1 1 C15 ? bmse000544 5 26 2 23.644 1 1 1 C14 ? bmse000544 5 26 2 23.644 1 1 1 C13 ? bmse000544 5 26 2 23.644 1 1 1 C12 ? bmse000544 5 26 2 23.644 1 1 1 C11 ? bmse000544 5 26 2 23.644 1 1 1 C10 ? bmse000544 5 26 2 23.644 1 1 1 C9 ? bmse000544 5 26 2 23.644 1 1 1 C8 ? bmse000544 5 26 2 23.644 1 1 1 C7 ? bmse000544 5 27 1 1.024 1 1 1 H58 ? bmse000544 5 27 1 1.024 1 1 1 H60 ? bmse000544 5 27 1 1.024 1 1 1 H59 ? bmse000544 5 27 2 21.683 1 1 1 C5 ? bmse000544 5 28 1 0.921 1 1 1 H55 ? bmse000544 5 28 1 0.921 1 1 1 H56 ? bmse000544 5 28 1 0.921 1 1 1 H57 ? bmse000544 5 28 2 21.029 1 1 1 C4 ? bmse000544 5 29 1 0.884 1 1 1 H46 ? bmse000544 5 29 1 0.884 1 1 1 H48 ? bmse000544 5 29 2 16.372 1 1 1 C1 'Long range coupling with peak(s) c44' bmse000544 5 30 1 0.681 1 1 1 H61 ? bmse000544 5 30 1 0.681 1 1 1 H62 ? bmse000544 5 30 1 0.681 1 1 1 H63 ? bmse000544 5 30 2 14.382 1 1 1 C6 ? bmse000544 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000544 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6510.41666666667 bmse000544 6 2 C 13 'Full C' 28901.7341040462 bmse000544 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000544 6 3 $software_3 bmse000544 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000544 6 2 bmse000544 6 3 bmse000544 6 4 bmse000544 6 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 0.679 bmse000544 6 1 2 45.291 bmse000544 6 2 1 0.679 bmse000544 6 2 2 58.463 bmse000544 6 3 1 0.679 bmse000544 6 3 2 59.207 bmse000544 6 4 1 2.262 bmse000544 6 4 2 175.251 bmse000544 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 0.679 1 1 1 H61 bmse000544 6 1 1 0.679 1 1 1 H62 bmse000544 6 1 1 0.679 1 1 1 H63 bmse000544 6 1 2 45.291 1 1 1 C43 bmse000544 6 2 1 0.679 1 1 1 H61 bmse000544 6 2 1 0.679 1 1 1 H62 bmse000544 6 2 1 0.679 1 1 1 H63 bmse000544 6 2 2 58.463 1 1 1 C38 bmse000544 6 3 1 0.679 1 1 1 H61 bmse000544 6 3 1 0.679 1 1 1 H62 bmse000544 6 3 1 0.679 1 1 1 H63 bmse000544 6 3 2 59.207 1 1 1 C39 bmse000544 6 4 1 2.262 1 1 1 H96 bmse000544 6 4 1 2.262 1 1 1 H97 bmse000544 6 4 2 175.251 1 1 1 C41 bmse000544 6 stop_ save_