data_bmse000059 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000059 _Entry.Title S_adenosyl_L_methionine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name S_adenosyl_L_methionine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000059 2 Ian Lewis ? ? bmse000059 3 Mark Anderson E. ? bmse000059 4 John Markley L. ? bmse000059 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 bmse000059 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000059 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 51 bmse000059 "1H chemical shifts" 37 bmse000059 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000059 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000059 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000059 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000059 5 2008-03-27 2008-03-27 update BMRB "Removed bad HH_tocsy data" bmse000059 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000059 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000059 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000059 9 2010-07-22 2010-07-22 update BMRB "Removed bad 13C data and spectra" bmse000059 10 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000059 11 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000059 12 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000059 13 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000059 14 2011-01-28 2011-01-28 update BMRB ; Reset Formula, Formula_weight, Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C, Formula_mono_iso_wt_15N, Formula_mono_iso_wt_13C_15N ; bmse000059 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000059 16 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000059 17 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000059 18 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000059 19 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000059 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from s-(5'-adenosyl)-L-methionine for database consistency" bmse000059 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000059 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677717 to database loop" bmse000059 23 2012-10-05 2012-10-05 update BMRB "removed existing spectral peaks" bmse000059 24 2012-10-05 2012-10-05 update BMRB "Updating or adding transitions and assignments" bmse000059 25 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000059 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000059 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000059 1 2 T. Barrett T. ? ? bmse000059 1 3 D. Benson D. A. ? bmse000059 1 4 S. Bryant S. H. ? bmse000059 1 5 K. Canese K. ? ? bmse000059 1 6 V. Chetvenin V. ? ? bmse000059 1 7 D. Church D. M. ? bmse000059 1 8 M. DiCuccio M. ? ? bmse000059 1 9 R. Edgar R. ? ? bmse000059 1 10 S. Federhen S. ? ? bmse000059 1 11 L. Geer L. Y. ? bmse000059 1 12 W. Helmberg W. ? ? bmse000059 1 13 Y. Kapustin Y. ? ? bmse000059 1 14 D. Kenton D. L. ? bmse000059 1 15 O. Khovayko O. ? ? bmse000059 1 16 D. Lipman D. J. ? bmse000059 1 17 T. Madden T. L. ? bmse000059 1 18 D. Maglott D. R. ? bmse000059 1 19 J. Ostell J. ? ? bmse000059 1 20 K. Pruitt K. D. ? bmse000059 1 21 G. Schuler G. D. ? bmse000059 1 22 L. Schriml L. M. ? bmse000059 1 23 E. Sequeira E. ? ? bmse000059 1 24 S. Sherry S. T. ? bmse000059 1 25 K. Sirotkin K. ? ? bmse000059 1 26 A. Souvorov A. ? ? bmse000059 1 27 G. Starchenko G. ? ? bmse000059 1 28 T. Suzek T. O. ? bmse000059 1 29 R. Tatusov R. ? ? bmse000059 1 30 T. Tatusova T. A. ? bmse000059 1 31 L. Bagner L. ? ? bmse000059 1 32 E. Yaschenko E. ? ? bmse000059 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000059 _Assembly.ID 1 _Assembly.Name "s-(5'-Adenosyl)-L-methionine" _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 S_adenosyl_L_methionine 1 $S_adenosyl_L_methionine yes native no no . . . bmse000059 1 stop_ save_ save_S_adenosyl_L_methionine _Entity.Sf_category entity _Entity.Sf_framecode S_adenosyl_L_methionine _Entity.Entry_ID bmse000059 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "s-(5'-adenosyl)-L-methionine" _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 bmse000059 1 stop_ save_ 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 bmse000059 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S_adenosyl_L_methionine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000059 1 stop_ save_ 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 bmse000059 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S_adenosyl_L_methionine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000059 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000059 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "s-(5'-Adenosyl)-L-methionine" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H23 N6 O5 S +' _Chem_comp.Formula_weight 399.44532 _Chem_comp.Formula_mono_iso_wt_nat 399.14506357 _Chem_comp.Formula_mono_iso_wt_13C 414.195386137 _Chem_comp.Formula_mono_iso_wt_15N 405.1272729292 _Chem_comp.Formula_mono_iso_wt_13C_15N 420.1775954962 _Chem_comp.Image_file_name standards/S_adenosyl_L_methionine/lit/3321.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/S_adenosyl_L_methionine/lit/3321.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID AdoMet synonym bmse000059 1 Ademetionine synonym bmse000059 1 Methioninyladenylate synonym bmse000059 1 Donamet synonym bmse000059 1 "(3S)-5'-((3-Amino-3-carboxylatopropyl)methylsulphonio)-5'-deoxyadenosine" synonym bmse000059 1 "Methionine, S-adenosyl-" synonym bmse000059 1 S-Adenosyl-L-methionine synonym bmse000059 1 "L-Methionine, S-adenosyl-" synonym bmse000059 1 "Adenosine, 5'-((L-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt" synonym bmse000059 1 SAMe synonym bmse000059 1 "Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt" synonym bmse000059 1 "Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, inner salt, (3S)-" synonym bmse000059 1 Acylcarnitine synonym bmse000059 1 L-S-Adenosylmethionine synonym bmse000059 1 S-Adenosylmethionine synonym bmse000059 1 Adenosylmethionine synonym bmse000059 1 "Active methionine" synonym bmse000059 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 ; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate ; IUPAC bmse000059 1 ; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate ; IUPAC_TRADITIONAL bmse000059 1 ; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate ; IUPAC_CAS bmse000059 1 ; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-methyl-sulfonio]butanoate ; IUPAC_OPENEYE bmse000059 1 ; (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl-methyl-sulfonio]butanoate ; IUPAC_SYSTEMATIC bmse000059 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)O bmse000059 1 canonical C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O bmse000059 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 7.7679 0.7193 bmse000059 1 C2 C ? ? ? ? 2.0000 -1.0267 bmse000059 1 C3 C ? ? ? ? 5.2619 -1.5267 bmse000059 1 C4 C ? ? ? ? 9.3880 1.8921 bmse000059 1 C5 C ? ? ? ? 8.4752 2.3004 bmse000059 1 C6 C ? ? ? ? 6.7523 2.1223 bmse000059 1 C7 C ? ? ? ? 3.7321 -2.0267 bmse000059 1 C8 C ? ? ? ? 2.8660 -2.5267 bmse000059 1 C9 C ? ? ? ? 3.7321 -1.0267 bmse000059 1 C10 C ? ? ? ? 5.9423 1.5359 bmse000059 1 C11 C ? ? ? ? 4.9917 1.8466 bmse000059 1 C12 C ? ? ? ? 4.4025 1.0386 bmse000059 1 C13 C ? ? ? ? 4.9889 0.2286 bmse000059 1 C14 C ? ? ? ? 10.1980 2.4784 bmse000059 1 C15 C ? ? ? ? 11.1109 2.0701 bmse000059 1 N16 N ? ? ? ? 2.8660 -3.5267 bmse000059 1 N17 N ? ? ? ? 10.0952 3.4731 bmse000059 1 N18 N ? ? ? ? 2.0000 -2.0267 bmse000059 1 N19 N ? ? ? ? 2.8660 -0.5267 bmse000059 1 N20 N ? ? ? ? 4.6783 -2.3314 bmse000059 1 N21 N ? ? ? ? 4.6783 -0.7220 bmse000059 1 O22 O ? ? ? ? 4.6844 2.7982 bmse000059 1 O23 O ? ? ? ? 3.4025 1.0403 bmse000059 1 O24 O ? ? ? ? 11.9209 2.6565 bmse000059 1 O25 O ? ? ? ? 11.2137 1.0754 bmse000059 1 O26 O ? ? ? ? 5.9405 0.5359 bmse000059 1 S27 S ? ? ? ? 7.6651 1.7140 bmse000059 1 H28 H ? ? ? ? 7.1512 0.6555 bmse000059 1 H29 H ? ? ? ? 7.8317 0.1026 bmse000059 1 H30 H ? ? ? ? 8.3846 0.7830 bmse000059 1 H31 H ? ? ? ? 1.4631 -0.7167 bmse000059 1 H32 H ? ? ? ? 5.8819 -1.5267 bmse000059 1 H33 H ? ? ? ? 9.0404 1.3787 bmse000059 1 H34 H ? ? ? ? 9.8332 1.4606 bmse000059 1 H35 H ? ? ? ? 8.8227 2.8138 bmse000059 1 H36 H ? ? ? ? 8.0299 2.7318 bmse000059 1 H37 H ? ? ? ? 7.0999 2.6357 bmse000059 1 H38 H ? ? ? ? 6.3070 2.5538 bmse000059 1 H39 H ? ? ? ? 6.4942 1.2535 bmse000059 1 H40 H ? ? ? ? 5.4309 2.2842 bmse000059 1 H41 H ? ? ? ? 4.1220 1.5915 bmse000059 1 H42 H ? ? ? ? 5.4266 -0.2106 bmse000059 1 H43 H ? ? ? ? 9.6321 2.7316 bmse000059 1 H44 H ? ? ? ? 2.3291 -3.8367 bmse000059 1 H45 H ? ? ? ? 3.4030 -3.8367 bmse000059 1 H46 H ? ? ? ? 10.5974 3.8367 bmse000059 1 H47 H ? ? ? ? 9.5293 3.7263 bmse000059 1 H48 H ? ? ? ? 5.1000 3.2582 bmse000059 1 H49 H ? ? ? ? 3.0935 1.5778 bmse000059 1 H50 H ? ? ? ? 12.4869 2.4034 bmse000059 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000059 1 C2 C2 BMRB bmse000059 1 C3 C3 BMRB bmse000059 1 C4 C4 BMRB bmse000059 1 C5 C5 BMRB bmse000059 1 C6 C6 BMRB bmse000059 1 C7 C7 BMRB bmse000059 1 C8 C8 BMRB bmse000059 1 C9 C9 BMRB bmse000059 1 C10 C10 BMRB bmse000059 1 C11 C11 BMRB bmse000059 1 C12 C12 BMRB bmse000059 1 C13 C13 BMRB bmse000059 1 C14 C14 BMRB bmse000059 1 C15 C15 BMRB bmse000059 1 N16 N16 BMRB bmse000059 1 N17 N17 BMRB bmse000059 1 N18 N18 BMRB bmse000059 1 N19 N19 BMRB bmse000059 1 N20 N20 BMRB bmse000059 1 N21 N21 BMRB bmse000059 1 O22 O22 BMRB bmse000059 1 O23 O23 BMRB bmse000059 1 O24 O24 BMRB bmse000059 1 O25 O25 BMRB bmse000059 1 O26 O26 BMRB bmse000059 1 S27 S27 BMRB bmse000059 1 H28 H28 BMRB bmse000059 1 H29 H29 BMRB bmse000059 1 H30 H30 BMRB bmse000059 1 H31 H31 BMRB bmse000059 1 H32 H32 BMRB bmse000059 1 H33 H33 BMRB bmse000059 1 H34 H34 BMRB bmse000059 1 H35 H35 BMRB bmse000059 1 H36 H36 BMRB bmse000059 1 H37 H37 BMRB bmse000059 1 H38 H38 BMRB bmse000059 1 H39 H39 BMRB bmse000059 1 H40 H40 BMRB bmse000059 1 H41 H41 BMRB bmse000059 1 H42 H42 BMRB bmse000059 1 H43 H43 BMRB bmse000059 1 H44 H44 BMRB bmse000059 1 H45 H45 BMRB bmse000059 1 H46 H46 BMRB bmse000059 1 H47 H47 BMRB bmse000059 1 H48 H48 BMRB bmse000059 1 H49 H49 BMRB bmse000059 1 H50 H50 BMRB bmse000059 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 S27 ? bmse000059 1 2 covalent SING C1 H28 ? bmse000059 1 3 covalent SING C1 H29 ? bmse000059 1 4 covalent SING C1 H30 ? bmse000059 1 5 covalent DOUB C2 N18 ? bmse000059 1 6 covalent SING C2 N19 ? bmse000059 1 7 covalent SING C2 H31 ? bmse000059 1 8 covalent DOUB C3 N20 ? bmse000059 1 9 covalent SING C3 N21 ? bmse000059 1 10 covalent SING C3 H32 ? bmse000059 1 11 covalent SING C4 C5 ? bmse000059 1 12 covalent SING C4 C14 ? bmse000059 1 13 covalent SING C4 H33 ? bmse000059 1 14 covalent SING C4 H34 ? bmse000059 1 15 covalent SING C5 S27 ? bmse000059 1 16 covalent SING C5 H35 ? bmse000059 1 17 covalent SING C5 H36 ? bmse000059 1 18 covalent SING C10 C6 ? bmse000059 1 19 covalent SING C6 S27 ? bmse000059 1 20 covalent SING C6 H37 ? bmse000059 1 21 covalent SING C6 H38 ? bmse000059 1 22 covalent DOUB C7 C8 ? bmse000059 1 23 covalent SING C7 C9 ? bmse000059 1 24 covalent SING C7 N20 ? bmse000059 1 25 covalent SING C8 N16 ? bmse000059 1 26 covalent SING C8 N18 ? bmse000059 1 27 covalent DOUB C9 N19 ? bmse000059 1 28 covalent SING C9 N21 ? bmse000059 1 29 covalent SING C10 C11 ? bmse000059 1 30 covalent SING C10 O26 ? bmse000059 1 31 covalent SING C10 H39 ? bmse000059 1 32 covalent SING C11 C12 ? bmse000059 1 33 covalent SING C11 O22 ? bmse000059 1 34 covalent SING C11 H40 ? bmse000059 1 35 covalent SING C12 C13 ? bmse000059 1 36 covalent SING C12 O23 ? bmse000059 1 37 covalent SING C12 H41 ? bmse000059 1 38 covalent SING C13 N21 ? bmse000059 1 39 covalent SING C13 O26 ? bmse000059 1 40 covalent SING C13 H42 ? bmse000059 1 41 covalent SING C14 C15 ? bmse000059 1 42 covalent SING C14 N17 ? bmse000059 1 43 covalent SING C14 H43 ? bmse000059 1 44 covalent SING C15 O24 ? bmse000059 1 45 covalent DOUB C15 O25 ? bmse000059 1 46 covalent SING N16 H44 ? bmse000059 1 47 covalent SING N16 H45 ? bmse000059 1 48 covalent SING N17 H46 ? bmse000059 1 49 covalent SING N17 H47 ? bmse000059 1 50 covalent SING O22 H48 ? bmse000059 1 51 covalent SING O23 H49 ? bmse000059 1 52 covalent SING O24 H50 ? bmse000059 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677717 sid ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no PubChem 176451 sid ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no PubChem 34755 cid ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no PubChem 3321 sid ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no KEGG C00019 "compound ID" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 23095-97-8 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 2613-02-7 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 28378-99-6 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 29908-03-0 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 5134-37-2 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 86522-35-2 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no "CAS Registry" 86866-89-9 "registry number" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no CHEBI 15414 ? ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no EINECS 249-946-8 ? ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no CCRIS 7130 ? ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no PDB EEM "Chemical Component" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 1 no PDB SAM "Chemical Component" ? "s-(5'-Adenosyl)-L-methionine" ? "matching entry" ? bmse000059 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 bmse000059 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000059 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S-Adenosyl-L-methionine "natural abundance" 1 $S_adenosyl_L_methionine ? Solute 100 ? ? mM ? Sigma "S-(5'-Adenosyl)-L-methionine chloride" A7007 bmse000059 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000059 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000059 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000059 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000059 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000059 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000059 1 temperature 298 ? K bmse000059 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000059 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000059 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000059 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000059 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000059 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000059 2 Processing bmse000059 2 "Data analysis" bmse000059 2 "Peak picking" bmse000059 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000059 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000059 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000059 3 Processing bmse000059 3 "Data analysis" bmse000059 3 "Peak picking" bmse000059 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000059 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000059 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000059 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/S_adenosyl_L_methionine/nmr/bmse000059/1H/* "Time-domain (raw spectral data)" ? bmse000059 1 1 standards/S_adenosyl_L_methionine/nmr/bmse000059/peak_lists/1H.list "Peak lists" ? bmse000059 1 1 standards/S_adenosyl_L_methionine/nmr/bmse000059/spectra_png/1H.png "Spectral image" ? bmse000059 1 2 standards/S_adenosyl_L_methionine/nmr/bmse000059/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000059 1 2 standards/S_adenosyl_L_methionine/nmr/bmse000059/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000059 1 3 standards/S_adenosyl_L_methionine/nmr/bmse000059/13C/* "Time-domain (raw spectral data)" ? bmse000059 1 4 standards/S_adenosyl_L_methionine/nmr/bmse000059/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000059 1 4 standards/S_adenosyl_L_methionine/nmr/bmse000059/peak_lists/DEPT_90.list "Peak lists" ? bmse000059 1 4 standards/S_adenosyl_L_methionine/nmr/bmse000059/spectra_png/DEPT_90.png "Spectral image" ? bmse000059 1 5 standards/S_adenosyl_L_methionine/nmr/bmse000059/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000059 1 5 standards/S_adenosyl_L_methionine/nmr/bmse000059/peak_lists/DEPT_135.list "Peak lists" ? bmse000059 1 5 standards/S_adenosyl_L_methionine/nmr/bmse000059/spectra_png/DEPT_135.png "Spectral image" ? bmse000059 1 6 standards/S_adenosyl_L_methionine/nmr/bmse000059/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000059 1 6 standards/S_adenosyl_L_methionine/nmr/bmse000059/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000059 1 6 standards/S_adenosyl_L_methionine/nmr/bmse000059/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000059 1 stop_ save_ 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 bmse000059 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000059 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000059 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000059 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000059 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000059 1 3 "1D 13C" 1 $sample_1 bmse000059 1 4 "1D DEPT90" 1 $sample_1 bmse000059 1 5 "1D DEPT135" 1 $sample_1 bmse000059 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000059 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 ? ? bmse000059 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 26.538 ? ? 1 ? ? ? C1 ? bmse000059 1 2 1 1 1 C1 C 13 26.469 ? ? 1 ? ? ? C1 ? bmse000059 1 3 1 1 1 C1 C 13 26.140 ? ? 1 ? ? ? C1 ? bmse000059 1 4 1 1 1 C2 C 13 155.557 ? ? 1 ? ? ? C2 ? bmse000059 1 5 1 1 1 C2 C 13 155.487 ? ? 1 ? ? ? C2 ? bmse000059 1 6 1 1 1 C3 C 13 143.349 ? ? 1 ? ? ? C3 ? bmse000059 1 7 1 1 1 C3 C 13 142.645 ? ? 1 ? ? ? C3 ? bmse000059 1 8 1 1 1 C4 C 13 28.138 ? ? 1 ? ? ? C4 ? bmse000059 1 9 1 1 1 C4 C 13 27.980 ? ? 1 ? ? ? C4 ? bmse000059 1 10 1 1 1 C5 C 13 47.003 ? ? 1 ? ? ? C5 ? bmse000059 1 11 1 1 1 C5 C 13 41.650 ? ? 1 ? ? ? C5 ? bmse000059 1 12 1 1 1 C5 C 13 41.561 ? ? 1 ? ? ? C5 ? bmse000059 1 13 1 1 1 C6 C 13 61.391 ? ? 1 ? ? ? C6 ? bmse000059 1 14 1 1 1 C6 C 13 60.181 ? ? 1 ? ? ? C6 ? bmse000059 1 15 1 1 1 C7 C 13 158.257 ? ? 4 ? ? ? C7 ? bmse000059 1 16 1 1 1 C7 C 13 158.147 ? ? 4 ? ? ? C7 ? bmse000059 1 17 1 1 1 C7 C 13 151.492 ? ? 4 ? ? ? C7 ? bmse000059 1 18 1 1 1 C7 C 13 151.309 ? ? 4 ? ? ? C7 ? bmse000059 1 19 1 1 1 C7 C 13 121.741 ? ? 4 ? ? ? C7 ? bmse000059 1 20 1 1 1 C8 C 13 158.257 ? ? 4 ? ? ? C8 ? bmse000059 1 21 1 1 1 C8 C 13 158.147 ? ? 4 ? ? ? C8 ? bmse000059 1 22 1 1 1 C8 C 13 151.492 ? ? 4 ? ? ? C8 ? bmse000059 1 23 1 1 1 C8 C 13 151.309 ? ? 4 ? ? ? C8 ? bmse000059 1 24 1 1 1 C8 C 13 121.741 ? ? 4 ? ? ? C8 ? bmse000059 1 25 1 1 1 C9 C 13 158.257 ? ? 4 ? ? ? C9 ? bmse000059 1 26 1 1 1 C9 C 13 158.147 ? ? 4 ? ? ? C9 ? bmse000059 1 27 1 1 1 C9 C 13 151.492 ? ? 4 ? ? ? C9 ? bmse000059 1 28 1 1 1 C9 C 13 151.309 ? ? 4 ? ? ? C9 ? bmse000059 1 29 1 1 1 C9 C 13 121.741 ? ? 4 ? ? ? C9 ? bmse000059 1 30 1 1 1 C10 C 13 81.478 ? ? 1 ? ? ? C10 ? bmse000059 1 31 1 1 1 C10 C 13 80.864 ? ? 1 ? ? ? C10 ? bmse000059 1 32 1 1 1 C11 C 13 76.177 ? ? 4 ? ? ? C11 ? bmse000059 1 33 1 1 1 C11 C 13 75.693 ? ? 4 ? ? ? C11 ? bmse000059 1 34 1 1 1 C11 C 13 75.442 ? ? 4 ? ? ? C11 ? bmse000059 1 35 1 1 1 C11 C 13 75.290 ? ? 4 ? ? ? C11 ? bmse000059 1 36 1 1 1 C11 C 13 75.210 ? ? 4 ? ? ? C11 ? bmse000059 1 37 1 1 1 C11 C 13 75.058 ? ? 4 ? ? ? C11 ? bmse000059 1 38 1 1 1 C12 C 13 76.177 ? ? 4 ? ? ? C12 ? bmse000059 1 39 1 1 1 C12 C 13 75.693 ? ? 4 ? ? ? C12 ? bmse000059 1 40 1 1 1 C12 C 13 75.442 ? ? 4 ? ? ? C12 ? bmse000059 1 41 1 1 1 C12 C 13 75.290 ? ? 4 ? ? ? C12 ? bmse000059 1 42 1 1 1 C12 C 13 75.210 ? ? 4 ? ? ? C12 ? bmse000059 1 43 1 1 1 C12 C 13 75.058 ? ? 4 ? ? ? C12 ? bmse000059 1 44 1 1 1 C13 C 13 91.800 ? ? 1 ? ? ? C13 ? bmse000059 1 45 1 1 1 C13 C 13 90.126 ? ? 1 ? ? ? C13 ? bmse000059 1 46 1 1 1 C13 C 13 90.041 ? ? 1 ? ? ? C13 ? bmse000059 1 47 1 1 1 C14 C 13 56.133 ? ? 1 ? ? ? C14 ? bmse000059 1 48 1 1 1 C14 C 13 55.540 ? ? 1 ? ? ? C14 ? bmse000059 1 49 1 1 1 C14 C 13 55.473 ? ? 1 ? ? ? C14 ? bmse000059 1 50 1 1 1 C15 C 13 177.205 ? ? 1 ? ? ? C15 ? bmse000059 1 51 1 1 1 C15 C 13 175.537 ? ? 1 ? ? ? C15 ? bmse000059 1 52 1 1 1 H28 H 1 3.012 ? ? 1 ? ? ? H28 ? bmse000059 1 53 1 1 1 H28 H 1 2.971 ? ? 1 ? ? ? H28 ? bmse000059 1 54 1 1 1 H29 H 1 3.012 ? ? 1 ? ? ? H29 ? bmse000059 1 55 1 1 1 H29 H 1 2.971 ? ? 1 ? ? ? H29 ? bmse000059 1 56 1 1 1 H30 H 1 3.012 ? ? 1 ? ? ? H30 ? bmse000059 1 57 1 1 1 H30 H 1 2.971 ? ? 1 ? ? ? H30 ? bmse000059 1 58 1 1 1 H31 H 1 8.246 ? ? 4 ? ? ? H31 ? bmse000059 1 59 1 1 1 H32 H 1 8.246 ? ? 4 ? ? ? H32 ? bmse000059 1 60 1 1 1 H33 H 1 2.332 ? ? 1 ? ? ? H33 ? bmse000059 1 61 1 1 1 H34 H 1 2.332 ? ? 1 ? ? ? H34 ? bmse000059 1 62 1 1 1 H35 H 1 4.063 ? ? 4 ? ? ? H35 ? bmse000059 1 63 1 1 1 H35 H 1 3.955 ? ? 4 ? ? ? H35 ? bmse000059 1 64 1 1 1 H35 H 1 3.759 ? ? 4 ? ? ? H35 ? bmse000059 1 65 1 1 1 H35 H 1 3.678 ? ? 4 ? ? ? H35 ? bmse000059 1 66 1 1 1 H35 H 1 3.588 ? ? 4 ? ? ? H35 ? bmse000059 1 67 1 1 1 H35 H 1 3.487 ? ? 4 ? ? ? H35 ? bmse000059 1 68 1 1 1 H36 H 1 4.063 ? ? 4 ? ? ? H36 ? bmse000059 1 69 1 1 1 H36 H 1 3.955 ? ? 4 ? ? ? H36 ? bmse000059 1 70 1 1 1 H36 H 1 3.759 ? ? 4 ? ? ? H36 ? bmse000059 1 71 1 1 1 H36 H 1 3.678 ? ? 4 ? ? ? H36 ? bmse000059 1 72 1 1 1 H36 H 1 3.588 ? ? 4 ? ? ? H36 ? bmse000059 1 73 1 1 1 H36 H 1 3.487 ? ? 4 ? ? ? H36 ? bmse000059 1 74 1 1 1 H39 H 1 4.425 ? ? 4 ? ? ? H39 ? bmse000059 1 75 1 1 1 H40 H 1 4.957 ? ? 4 ? ? ? H40 ? bmse000059 1 76 1 1 1 H40 H 1 4.603 ? ? 4 ? ? ? H40 ? bmse000059 1 77 1 1 1 H40 H 1 4.360 ? ? 4 ? ? ? H40 ? bmse000059 1 78 1 1 1 H40 H 1 4.425 ? ? 4 ? ? ? H40 ? bmse000059 1 79 1 1 1 H41 H 1 4.957 ? ? 4 ? ? ? H41 ? bmse000059 1 80 1 1 1 H41 H 1 4.603 ? ? 4 ? ? ? H41 ? bmse000059 1 81 1 1 1 H41 H 1 4.360 ? ? 4 ? ? ? H41 ? bmse000059 1 82 1 1 1 H41 H 1 4.425 ? ? 4 ? ? ? H41 ? bmse000059 1 83 1 1 1 H42 H 1 6.101 ? ? 1 ? ? ? H42 ? bmse000059 1 84 1 1 1 H42 H 1 6.051 ? ? 1 ? ? ? H42 ? bmse000059 1 85 1 1 1 H43 H 1 3.759 ? ? 4 ? ? ? H43 ? bmse000059 1 86 1 1 1 H43 H 1 3.678 ? ? 4 ? ? ? H43 ? bmse000059 1 87 1 1 1 H43 H 1 3.588 ? ? 4 ? ? ? H43 ? bmse000059 1 88 1 1 1 H43 H 1 3.487 ? ? 4 ? ? ? H43 ? bmse000059 1 stop_ save_ 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 bmse000059 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000059 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000059 1 3 $software_3 ? ? bmse000059 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000059 1 2 ? ? bmse000059 1 3 ? ? bmse000059 1 4 ? ? bmse000059 1 5 ? ? bmse000059 1 6 ? ? bmse000059 1 7 ? ? bmse000059 1 8 ? ? bmse000059 1 9 ? ? bmse000059 1 10 ? ? bmse000059 1 11 ? ? bmse000059 1 12 ? ? bmse000059 1 13 ? ? bmse000059 1 14 ? ? bmse000059 1 15 ? ? bmse000059 1 16 ? ? bmse000059 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.2 ? integration bmse000059 1 2 0.5 ? integration bmse000059 1 3 0.1 ? integration bmse000059 1 4 1 0.5 integration bmse000059 1 5 1 0.5 integration bmse000059 1 6 0.1 ? integration bmse000059 1 7 0.1 ? integration bmse000059 1 8 0.4 ? integration bmse000059 1 9 0.6 ? integration bmse000059 1 10 0.5 ? integration bmse000059 1 11 0.9 ? integration bmse000059 1 12 0.1 ? integration bmse000059 1 13 0.5 ? integration bmse000059 1 14 1.3 ? integration bmse000059 1 15 0.3 ? integration bmse000059 1 16 1 0.5 integration bmse000059 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.246 ? ? ? q bmse000059 1 2 1 6.101 ? ? ? d bmse000059 1 3 1 6.051 ? ? ? d bmse000059 1 4 1 4.957 ? ? ? t bmse000059 1 5 1 4.603 ? ? ? m bmse000059 1 6 1 4.425 ? ? ? m bmse000059 1 7 1 4.360 ? ? ? m bmse000059 1 8 1 4.063 ? ? ? m bmse000059 1 9 1 3.955 ? ? ? m bmse000059 1 10 1 3.759 ? ? ? t bmse000059 1 11 1 3.678 ? ? ? q bmse000059 1 12 1 3.588 ? ? ? m bmse000059 1 13 1 3.487 ? ? ? m bmse000059 1 14 1 3.012 ? ? ? s bmse000059 1 15 1 2.971 ? ? ? s bmse000059 1 16 1 2.332 ? ? ? m bmse000059 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.246 ? ? ? 1 1 1 1 H31 ? bmse000059 1 1 1 ? ? 8.246 ? ? ? 1 1 1 1 H32 ? bmse000059 1 2 1 ? ? 6.101 ? ? ? 1 1 1 1 H42 ? bmse000059 1 3 1 ? ? 6.051 ? ? ? 1 1 1 1 H42 ? bmse000059 1 4 1 ? ? 4.957 ? ? ? 1 1 1 1 H40 ? bmse000059 1 4 1 ? ? 4.957 ? ? ? 1 1 1 1 H41 ? bmse000059 1 5 1 ? ? 4.603 ? ? ? 1 1 1 1 H40 ? bmse000059 1 5 1 ? ? 4.603 ? ? ? 1 1 1 1 H41 ? bmse000059 1 6 1 ? ? 4.425 ? ? ? 1 1 1 1 H39 ? bmse000059 1 6 1 ? ? 4.425 ? ? ? 1 1 1 1 H40 ? bmse000059 1 6 1 ? ? 4.425 ? ? ? 1 1 1 1 H41 ? bmse000059 1 7 1 ? ? 4.360 ? ? ? 1 1 1 1 H40 ? bmse000059 1 7 1 ? ? 4.360 ? ? ? 1 1 1 1 H41 ? bmse000059 1 8 1 ? ? 4.063 ? ? ? 1 1 1 1 H35 ? bmse000059 1 8 1 ? ? 4.063 ? ? ? 1 1 1 1 H36 ? bmse000059 1 9 1 ? ? 3.955 ? ? ? 1 1 1 1 H35 ? bmse000059 1 9 1 ? ? 3.955 ? ? ? 1 1 1 1 H36 ? bmse000059 1 10 1 ? ? 3.759 ? ? ? 1 1 1 1 H35 ? bmse000059 1 10 1 ? ? 3.759 ? ? ? 1 1 1 1 H36 ? bmse000059 1 10 1 ? ? 3.759 ? ? ? 1 1 1 1 H43 ? bmse000059 1 11 1 ? ? 3.678 ? ? ? 1 1 1 1 H35 ? bmse000059 1 11 1 ? ? 3.678 ? ? ? 1 1 1 1 H36 ? bmse000059 1 11 1 ? ? 3.678 ? ? ? 1 1 1 1 H43 ? bmse000059 1 12 1 ? ? 3.588 ? ? ? 1 1 1 1 H35 ? bmse000059 1 12 1 ? ? 3.588 ? ? ? 1 1 1 1 H36 ? bmse000059 1 12 1 ? ? 3.588 ? ? ? 1 1 1 1 H43 ? bmse000059 1 13 1 ? ? 3.487 ? ? ? 1 1 1 1 H35 ? bmse000059 1 13 1 ? ? 3.487 ? ? ? 1 1 1 1 H36 ? bmse000059 1 13 1 ? ? 3.487 ? ? ? 1 1 1 1 H43 ? bmse000059 1 14 1 ? ? 3.012 ? ? ? 1 1 1 1 H28 ? bmse000059 1 14 1 ? ? 3.012 ? ? ? 1 1 1 1 H29 ? bmse000059 1 14 1 ? ? 3.012 ? ? ? 1 1 1 1 H30 ? bmse000059 1 15 1 ? ? 2.971 ? ? ? 1 1 1 1 H28 ? bmse000059 1 15 1 ? ? 2.971 ? ? ? 1 1 1 1 H29 ? bmse000059 1 15 1 ? ? 2.971 ? ? ? 1 1 1 1 H30 ? bmse000059 1 16 1 ? ? 2.332 ? ? ? 1 1 1 1 H33 ? bmse000059 1 16 1 ? ? 2.332 ? ? ? 1 1 1 1 H34 ? bmse000059 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 bmse000059 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000059 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000059 2 3 $software_3 ? ? bmse000059 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000059 2 2 ? ? bmse000059 2 3 ? ? bmse000059 2 4 ? ? bmse000059 2 5 ? ? bmse000059 2 6 ? ? bmse000059 2 7 ? ? bmse000059 2 8 ? ? bmse000059 2 9 ? ? bmse000059 2 10 ? ? bmse000059 2 11 ? ? bmse000059 2 12 ? ? bmse000059 2 13 ? ? bmse000059 2 14 ? ? bmse000059 2 15 ? ? bmse000059 2 16 ? ? bmse000059 2 17 ? ? bmse000059 2 18 ? ? bmse000059 2 19 ? ? bmse000059 2 20 ? ? bmse000059 2 21 ? ? bmse000059 2 22 ? ? bmse000059 2 23 ? ? bmse000059 2 24 ? ? bmse000059 2 25 ? ? bmse000059 2 26 ? ? bmse000059 2 27 ? ? bmse000059 2 28 ? ? bmse000059 2 29 ? ? bmse000059 2 30 ? ? bmse000059 2 31 ? ? bmse000059 2 32 ? ? bmse000059 2 33 ? ? bmse000059 2 34 ? ? bmse000059 2 35 ? ? bmse000059 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.205 ? ? ? ? bmse000059 2 2 1 175.537 ? ? ? ? bmse000059 2 3 1 158.257 ? ? ? ? bmse000059 2 4 1 158.147 ? ? ? ? bmse000059 2 5 1 155.557 ? ? ? ? bmse000059 2 6 1 155.487 ? ? ? ? bmse000059 2 7 1 151.492 ? ? ? ? bmse000059 2 8 1 151.309 ? ? ? ? bmse000059 2 9 1 143.349 ? ? ? ? bmse000059 2 10 1 142.645 ? ? ? ? bmse000059 2 11 1 121.741 ? ? ? ? bmse000059 2 12 1 91.800 ? ? ? ? bmse000059 2 13 1 90.126 ? ? ? ? bmse000059 2 14 1 90.041 ? ? ? ? bmse000059 2 15 1 81.478 ? ? ? ? bmse000059 2 16 1 80.864 ? ? ? ? bmse000059 2 17 1 76.177 ? ? ? ? bmse000059 2 18 1 75.693 ? ? ? ? bmse000059 2 19 1 75.442 ? ? ? ? bmse000059 2 20 1 75.290 ? ? ? ? bmse000059 2 21 1 75.210 ? ? ? ? bmse000059 2 22 1 75.058 ? ? ? ? bmse000059 2 23 1 61.391 ? ? ? ? bmse000059 2 24 1 60.181 ? ? ? ? bmse000059 2 25 1 56.133 ? ? ? ? bmse000059 2 26 1 55.540 ? ? ? ? bmse000059 2 27 1 55.473 ? ? ? ? bmse000059 2 28 1 47.003 ? ? ? ? bmse000059 2 29 1 41.650 ? ? ? ? bmse000059 2 30 1 41.561 ? ? ? ? bmse000059 2 31 1 28.138 ? ? ? ? bmse000059 2 32 1 27.980 ? ? ? ? bmse000059 2 33 1 26.538 ? ? ? ? bmse000059 2 34 1 26.469 ? ? ? ? bmse000059 2 35 1 26.140 ? ? ? ? bmse000059 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 177.205 ? ? ? 1 1 1 1 C15 ? bmse000059 2 2 1 ? ? 175.537 ? ? ? 1 1 1 1 C15 ? bmse000059 2 3 1 ? ? 158.257 ? ? ? 1 1 1 1 C7 ? bmse000059 2 3 1 ? ? 158.257 ? ? ? 1 1 1 1 C8 ? bmse000059 2 3 1 ? ? 158.257 ? ? ? 1 1 1 1 C9 ? bmse000059 2 4 1 ? ? 158.147 ? ? ? 1 1 1 1 C7 ? bmse000059 2 4 1 ? ? 158.147 ? ? ? 1 1 1 1 C8 ? bmse000059 2 4 1 ? ? 158.147 ? ? ? 1 1 1 1 C9 ? bmse000059 2 5 1 ? ? 155.557 ? ? ? 1 1 1 1 C2 ? bmse000059 2 6 1 ? ? 155.487 ? ? ? 1 1 1 1 C2 ? bmse000059 2 7 1 ? ? 151.492 ? ? ? 1 1 1 1 C7 ? bmse000059 2 7 1 ? ? 151.492 ? ? ? 1 1 1 1 C8 ? bmse000059 2 7 1 ? ? 151.492 ? ? ? 1 1 1 1 C9 ? bmse000059 2 8 1 ? ? 151.309 ? ? ? 1 1 1 1 C7 ? bmse000059 2 8 1 ? ? 151.309 ? ? ? 1 1 1 1 C8 ? bmse000059 2 8 1 ? ? 151.309 ? ? ? 1 1 1 1 C9 ? bmse000059 2 9 1 ? ? 143.349 ? ? ? 1 1 1 1 C3 ? bmse000059 2 10 1 ? ? 142.645 ? ? ? 1 1 1 1 C3 ? bmse000059 2 11 1 ? ? 121.741 ? ? ? 1 1 1 1 C7 ? bmse000059 2 11 1 ? ? 121.741 ? ? ? 1 1 1 1 C8 ? bmse000059 2 11 1 ? ? 121.741 ? ? ? 1 1 1 1 C9 ? bmse000059 2 12 1 ? ? 91.800 ? ? ? 1 1 1 1 C13 ? bmse000059 2 13 1 ? ? 90.126 ? ? ? 1 1 1 1 C13 ? bmse000059 2 14 1 ? ? 90.041 ? ? ? 1 1 1 1 C13 ? bmse000059 2 15 1 ? ? 81.478 ? ? ? 1 1 1 1 C10 ? bmse000059 2 16 1 ? ? 80.864 ? ? ? 1 1 1 1 C10 ? bmse000059 2 17 1 ? ? 76.177 ? ? ? 1 1 1 1 C11 ? bmse000059 2 17 1 ? ? 76.177 ? ? ? 1 1 1 1 C12 ? bmse000059 2 18 1 ? ? 75.693 ? ? ? 1 1 1 1 C11 ? bmse000059 2 18 1 ? ? 75.693 ? ? ? 1 1 1 1 C12 ? bmse000059 2 19 1 ? ? 75.442 ? ? ? 1 1 1 1 C11 ? bmse000059 2 19 1 ? ? 75.442 ? ? ? 1 1 1 1 C12 ? bmse000059 2 20 1 ? ? 75.290 ? ? ? 1 1 1 1 C11 ? bmse000059 2 20 1 ? ? 75.290 ? ? ? 1 1 1 1 C12 ? bmse000059 2 21 1 ? ? 75.210 ? ? ? 1 1 1 1 C11 ? bmse000059 2 21 1 ? ? 75.210 ? ? ? 1 1 1 1 C12 ? bmse000059 2 22 1 ? ? 75.058 ? ? ? 1 1 1 1 C11 ? bmse000059 2 22 1 ? ? 75.058 ? ? ? 1 1 1 1 C12 ? bmse000059 2 23 1 ? ? 61.391 ? ? ? 1 1 1 1 C6 ? bmse000059 2 24 1 ? ? 60.181 ? ? ? 1 1 1 1 C6 ? bmse000059 2 25 1 ? ? 56.133 ? ? ? 1 1 1 1 C14 ? bmse000059 2 26 1 ? ? 55.540 ? ? ? 1 1 1 1 C14 ? bmse000059 2 27 1 ? ? 55.473 ? ? ? 1 1 1 1 C14 ? bmse000059 2 28 1 ? ? 47.003 ? ? ? 1 1 1 1 C5 ? bmse000059 2 29 1 ? ? 41.650 ? ? ? 1 1 1 1 C5 ? bmse000059 2 30 1 ? ? 41.561 ? ? ? 1 1 1 1 C5 ? bmse000059 2 31 1 ? ? 28.138 ? ? ? 1 1 1 1 C4 ? bmse000059 2 32 1 ? ? 27.980 ? ? ? 1 1 1 1 C4 ? bmse000059 2 33 1 ? ? 26.538 ? ? ? 1 1 1 1 C1 ? bmse000059 2 34 1 ? ? 26.469 ? ? ? 1 1 1 1 C1 ? bmse000059 2 35 1 ? ? 26.140 ? ? ? 1 1 1 1 C1 ? bmse000059 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 bmse000059 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000059 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000059 3 3 $software_3 ? ? bmse000059 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000059 3 2 ? ? bmse000059 3 3 ? ? bmse000059 3 4 ? ? bmse000059 3 5 ? ? bmse000059 3 6 ? ? bmse000059 3 7 ? ? bmse000059 3 8 ? ? bmse000059 3 9 ? ? bmse000059 3 10 ? ? bmse000059 3 11 ? ? bmse000059 3 12 ? ? bmse000059 3 13 ? ? bmse000059 3 14 ? ? bmse000059 3 15 ? ? bmse000059 3 16 ? ? bmse000059 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.560 ? ? ? ? bmse000059 3 2 1 143.351 ? ? ? ? bmse000059 3 3 1 142.651 ? ? ? ? bmse000059 3 4 1 91.803 ? ? ? ? bmse000059 3 5 1 90.045 ? ? ? ? bmse000059 3 6 1 81.481 ? ? ? ? bmse000059 3 7 1 80.867 ? ? ? ? bmse000059 3 8 1 76.180 ? ? ? ? bmse000059 3 9 1 75.696 ? ? ? ? bmse000059 3 10 1 75.444 ? ? ? ? bmse000059 3 11 1 75.292 ? ? ? ? bmse000059 3 12 1 75.212 ? ? ? ? bmse000059 3 13 1 75.061 ? ? ? ? bmse000059 3 14 1 56.135 ? ? ? ? bmse000059 3 15 1 55.545 ? ? ? ? bmse000059 3 16 1 55.478 ? ? ? ? bmse000059 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.560 ? ? ? 1 1 1 1 C2 ? bmse000059 3 2 1 ? ? 143.351 ? ? ? 1 1 1 1 C3 ? bmse000059 3 3 1 ? ? 142.651 ? ? ? 1 1 1 1 C3 ? bmse000059 3 4 1 ? ? 91.803 ? ? ? 1 1 1 1 C13 ? bmse000059 3 5 1 ? ? 90.045 ? ? ? 1 1 1 1 C13 ? bmse000059 3 6 1 ? ? 81.481 ? ? ? 1 1 1 1 C10 ? bmse000059 3 7 1 ? ? 80.867 ? ? ? 1 1 1 1 C10 ? bmse000059 3 8 1 ? ? 76.180 ? ? ? 1 1 1 1 C11 ? bmse000059 3 8 1 ? ? 76.180 ? ? ? 1 1 1 1 C12 ? bmse000059 3 9 1 ? ? 75.696 ? ? ? 1 1 1 1 C11 ? bmse000059 3 9 1 ? ? 75.696 ? ? ? 1 1 1 1 C12 ? bmse000059 3 10 1 ? ? 75.444 ? ? ? 1 1 1 1 C11 ? bmse000059 3 10 1 ? ? 75.444 ? ? ? 1 1 1 1 C12 ? bmse000059 3 11 1 ? ? 75.292 ? ? ? 1 1 1 1 C11 ? bmse000059 3 11 1 ? ? 75.292 ? ? ? 1 1 1 1 C12 ? bmse000059 3 12 1 ? ? 75.212 ? ? ? 1 1 1 1 C11 ? bmse000059 3 12 1 ? ? 75.212 ? ? ? 1 1 1 1 C12 ? bmse000059 3 13 1 ? ? 75.061 ? ? ? 1 1 1 1 C11 ? bmse000059 3 13 1 ? ? 75.061 ? ? ? 1 1 1 1 C12 ? bmse000059 3 14 1 ? ? 56.135 ? ? ? 1 1 1 1 C14 ? bmse000059 3 15 1 ? ? 55.545 ? ? ? 1 1 1 1 C14 ? bmse000059 3 16 1 ? ? 55.478 ? ? ? 1 1 1 1 C14 ? bmse000059 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 bmse000059 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 18115.9420289855 ? ? bmse000059 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000059 4 3 $software_3 ? ? bmse000059 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000059 4 2 ? ? bmse000059 4 3 ? ? bmse000059 4 4 ? ? bmse000059 4 5 ? ? bmse000059 4 6 ? ? bmse000059 4 7 ? ? bmse000059 4 8 ? ? bmse000059 4 9 ? ? bmse000059 4 10 ? ? bmse000059 4 11 ? ? bmse000059 4 12 ? ? bmse000059 4 13 ? ? bmse000059 4 14 ? ? bmse000059 4 15 ? ? bmse000059 4 16 ? ? bmse000059 4 17 ? ? bmse000059 4 18 ? ? bmse000059 4 19 ? ? bmse000059 4 20 ? ? bmse000059 4 21 ? ? bmse000059 4 22 ? ? bmse000059 4 23 ? ? bmse000059 4 24 ? ? bmse000059 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.561 ? positive ? ? bmse000059 4 2 1 143.352 ? positive ? ? bmse000059 4 3 1 91.803 ? positive ? ? bmse000059 4 4 1 90.043 ? positive ? ? bmse000059 4 5 1 81.482 ? positive ? ? bmse000059 4 6 1 80.867 ? positive ? ? bmse000059 4 7 1 76.180 ? positive ? ? bmse000059 4 8 1 75.696 ? positive ? ? bmse000059 4 9 1 75.444 ? positive ? ? bmse000059 4 10 1 75.292 ? positive ? ? bmse000059 4 11 1 75.213 ? positive ? ? bmse000059 4 12 1 75.060 ? positive ? ? bmse000059 4 13 1 61.395 ? negative ? ? bmse000059 4 14 1 60.184 ? negative ? ? bmse000059 4 15 1 56.135 ? positive ? ? bmse000059 4 16 1 55.546 ? positive ? ? bmse000059 4 17 1 55.479 ? positive ? ? bmse000059 4 18 1 47.004 ? negative ? ? bmse000059 4 19 1 41.655 ? negative ? ? bmse000059 4 20 1 41.564 ? negative ? ? bmse000059 4 21 1 28.146 ? negative ? ? bmse000059 4 22 1 27.988 ? negative ? ? bmse000059 4 23 1 26.472 ? positive ? ? bmse000059 4 24 1 26.143 ? positive ? ? bmse000059 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.561 ? ? ? 1 1 1 1 C2 ? bmse000059 4 2 1 ? ? 143.352 ? ? ? 1 1 1 1 C3 ? bmse000059 4 3 1 ? ? 91.803 ? ? ? 1 1 1 1 C13 ? bmse000059 4 4 1 ? ? 90.043 ? ? ? 1 1 1 1 C13 ? bmse000059 4 5 1 ? ? 81.482 ? ? ? 1 1 1 1 C10 ? bmse000059 4 6 1 ? ? 80.867 ? ? ? 1 1 1 1 C10 ? bmse000059 4 7 1 ? ? 76.180 ? ? ? 1 1 1 1 C11 ? bmse000059 4 7 1 ? ? 76.180 ? ? ? 1 1 1 1 C12 ? bmse000059 4 8 1 ? ? 75.696 ? ? ? 1 1 1 1 C11 ? bmse000059 4 8 1 ? ? 75.696 ? ? ? 1 1 1 1 C12 ? bmse000059 4 9 1 ? ? 75.444 ? ? ? 1 1 1 1 C11 ? bmse000059 4 9 1 ? ? 75.444 ? ? ? 1 1 1 1 C12 ? bmse000059 4 10 1 ? ? 75.292 ? ? ? 1 1 1 1 C11 ? bmse000059 4 10 1 ? ? 75.292 ? ? ? 1 1 1 1 C12 ? bmse000059 4 11 1 ? ? 75.213 ? ? ? 1 1 1 1 C11 ? bmse000059 4 11 1 ? ? 75.213 ? ? ? 1 1 1 1 C12 ? bmse000059 4 12 1 ? ? 75.060 ? ? ? 1 1 1 1 C11 ? bmse000059 4 12 1 ? ? 75.060 ? ? ? 1 1 1 1 C12 ? bmse000059 4 13 1 ? ? 61.395 ? ? ? 1 1 1 1 C6 ? bmse000059 4 14 1 ? ? 60.184 ? ? ? 1 1 1 1 C6 ? bmse000059 4 15 1 ? ? 56.135 ? ? ? 1 1 1 1 C14 ? bmse000059 4 16 1 ? ? 55.546 ? ? ? 1 1 1 1 C14 ? bmse000059 4 17 1 ? ? 55.479 ? ? ? 1 1 1 1 C14 ? bmse000059 4 18 1 ? ? 47.004 ? ? ? 1 1 1 1 C5 ? bmse000059 4 19 1 ? ? 41.655 ? ? ? 1 1 1 1 C5 ? bmse000059 4 20 1 ? ? 41.564 ? ? ? 1 1 1 1 C5 ? bmse000059 4 21 1 ? ? 28.146 ? ? ? 1 1 1 1 C4 ? bmse000059 4 22 1 ? ? 27.988 ? ? ? 1 1 1 1 C4 ? bmse000059 4 23 1 ? ? 26.472 ? ? ? 1 1 1 1 C1 ? bmse000059 4 24 1 ? ? 26.143 ? ? ? 1 1 1 1 C1 ? bmse000059 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000059 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000059 5 2 C 13 "Full C" ? 15497.8690430066 ? ? bmse000059 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000059 5 3 $software_3 ? ? bmse000059 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000059 5 2 ? ? bmse000059 5 3 ? ? bmse000059 5 4 ? ? bmse000059 5 5 ? ? bmse000059 5 6 ? ? bmse000059 5 7 ? ? bmse000059 5 8 ? ? bmse000059 5 9 ? ? bmse000059 5 10 ? ? bmse000059 5 11 ? ? bmse000059 5 12 ? ? bmse000059 5 13 ? ? bmse000059 5 14 ? ? bmse000059 5 15 ? ? bmse000059 5 16 ? ? bmse000059 5 17 ? ? bmse000059 5 18 ? ? bmse000059 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.074 ? ? ? 1JCH bmse000059 5 1 2 155.543 ? ? ? 1JCH bmse000059 5 2 1 8.144 ? ? ? 1JCH bmse000059 5 2 2 143.272 ? ? ? 1JCH bmse000059 5 3 1 5.962 ? ? ? 1JCH bmse000059 5 3 2 91.736 ? ? ? 1JCH bmse000059 5 4 1 5.910 ? ? ? 1JCH bmse000059 5 4 2 89.985 ? ? ? 1JCH bmse000059 5 5 1 4.453 ? ? ? 1JCH bmse000059 5 5 2 80.828 ? ? ? 1JCH bmse000059 5 6 1 4.694 ? ? ? 1JCH bmse000059 5 6 2 76.109 ? ? ? 1JCH bmse000059 5 7 1 4.470 ? ? ? 1JCH bmse000059 5 7 2 75.429 ? ? ? 1JCH bmse000059 5 8 1 4.819 ? ? ? 1JCH bmse000059 5 8 2 75.215 ? ? ? 1JCH bmse000059 5 9 1 4.288 ? ? ? 1JCH bmse000059 5 9 2 74.963 ? ? ? 1JCH bmse000059 5 10 1 3.538 ? ? ? 1JCH bmse000059 5 10 2 60.144 ? ? ? 1JCH bmse000059 5 11 1 3.622 ? ? ? 1JCH bmse000059 5 11 2 55.591 ? ? ? 1JCH bmse000059 5 12 1 3.858 ? ? ? 1JCH bmse000059 5 12 2 46.924 ? ? ? 1JCH bmse000059 5 13 1 3.537 ? ? ? 1JCH bmse000059 5 13 2 41.421 ? ? ? 1JCH bmse000059 5 14 1 3.457 ? ? ? 1JCH bmse000059 5 14 2 41.545 ? ? ? 1JCH bmse000059 5 15 1 3.346 ? ? ? 1JCH bmse000059 5 15 2 41.421 ? ? ? 1JCH bmse000059 5 16 1 2.189 ? ? ? 1JCH bmse000059 5 16 2 28.395 ? ? ? 1JCH bmse000059 5 17 1 2.830 ? ? ? 1JCH bmse000059 5 17 2 26.357 ? ? ? 1JCH bmse000059 5 18 1 2.876 ? ? ? 1JCH bmse000059 5 18 2 26.077 ? ? ? 1JCH bmse000059 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.074 ? ? ? 1 1 1 1 H31 ? bmse000059 5 1 2 ? ? 155.543 ? ? ? 1 1 1 1 C2 ? bmse000059 5 2 1 ? ? 8.144 ? ? ? 1 1 1 1 H32 ? bmse000059 5 2 2 ? ? 143.272 ? ? ? 1 1 1 1 C3 ? bmse000059 5 3 1 ? ? 5.962 ? ? ? 1 1 1 1 H42 ? bmse000059 5 3 2 ? ? 91.736 ? ? ? 1 1 1 1 C13 ? bmse000059 5 4 1 ? ? 5.910 ? ? ? 1 1 1 1 H42 ? bmse000059 5 4 2 ? ? 89.985 ? ? ? 1 1 1 1 C13 ? bmse000059 5 5 1 ? ? 4.453 ? ? ? 1 1 1 1 H39 ? bmse000059 5 5 2 ? ? 80.828 ? ? ? 1 1 1 1 C10 ? bmse000059 5 6 1 ? ? 4.694 ? ? ? 1 1 1 1 H40 ? bmse000059 5 6 1 ? ? 4.694 ? ? ? 1 1 1 1 H41 ? bmse000059 5 6 2 ? ? 76.109 ? ? ? 1 1 1 1 C11 ? bmse000059 5 6 2 ? ? 76.109 ? ? ? 1 1 1 1 C12 ? bmse000059 5 7 1 ? ? 4.470 ? ? ? 1 1 1 1 H40 ? bmse000059 5 7 1 ? ? 4.470 ? ? ? 1 1 1 1 H41 ? bmse000059 5 7 2 ? ? 75.429 ? ? ? 1 1 1 1 C11 ? bmse000059 5 7 2 ? ? 75.429 ? ? ? 1 1 1 1 C12 ? bmse000059 5 8 1 ? ? 4.819 ? ? ? 1 1 1 1 H40 ? bmse000059 5 8 1 ? ? 4.819 ? ? ? 1 1 1 1 H41 ? bmse000059 5 8 2 ? ? 75.215 ? ? ? 1 1 1 1 C11 ? bmse000059 5 8 2 ? ? 75.215 ? ? ? 1 1 1 1 C12 ? bmse000059 5 9 1 ? ? 4.288 ? ? ? 1 1 1 1 H40 ? bmse000059 5 9 1 ? ? 4.288 ? ? ? 1 1 1 1 H41 ? bmse000059 5 9 2 ? ? 74.963 ? ? ? 1 1 1 1 C11 ? bmse000059 5 9 2 ? ? 74.963 ? ? ? 1 1 1 1 C12 ? bmse000059 5 10 1 ? ? 3.538 ? ? ? 1 1 1 1 H37 ? bmse000059 5 10 1 ? ? 3.538 ? ? ? 1 1 1 1 H38 ? bmse000059 5 10 2 ? ? 60.144 ? ? ? 1 1 1 1 C6 ? bmse000059 5 11 1 ? ? 3.622 ? ? ? 1 1 1 1 H43 ? bmse000059 5 11 2 ? ? 55.591 ? ? ? 1 1 1 1 C14 ? bmse000059 5 12 1 ? ? 3.858 ? ? ? 1 1 1 1 H35 ? bmse000059 5 12 1 ? ? 3.858 ? ? ? 1 1 1 1 H36 ? bmse000059 5 12 2 ? ? 46.924 ? ? ? 1 1 1 1 C5 ? bmse000059 5 13 1 ? ? 3.537 ? ? ? 1 1 1 1 H35 ? bmse000059 5 13 1 ? ? 3.537 ? ? ? 1 1 1 1 H36 ? bmse000059 5 13 2 ? ? 41.421 ? ? ? 1 1 1 1 C5 ? bmse000059 5 14 1 ? ? 3.457 ? ? ? 1 1 1 1 H35 ? bmse000059 5 14 1 ? ? 3.457 ? ? ? 1 1 1 1 H36 ? bmse000059 5 14 2 ? ? 41.545 ? ? ? 1 1 1 1 C5 ? bmse000059 5 15 1 ? ? 3.346 ? ? ? 1 1 1 1 H35 ? bmse000059 5 15 1 ? ? 3.346 ? ? ? 1 1 1 1 H36 ? bmse000059 5 15 2 ? ? 41.421 ? ? ? 1 1 1 1 C5 ? bmse000059 5 16 1 ? ? 2.189 ? ? ? 1 1 1 1 H33 ? bmse000059 5 16 1 ? ? 2.189 ? ? ? 1 1 1 1 H34 ? bmse000059 5 16 2 ? ? 28.395 ? ? ? 1 1 1 1 C4 ? bmse000059 5 17 1 ? ? 2.830 ? ? ? 1 1 1 1 H28 ? bmse000059 5 17 1 ? ? 2.830 ? ? ? 1 1 1 1 H29 ? bmse000059 5 17 1 ? ? 2.830 ? ? ? 1 1 1 1 H30 ? bmse000059 5 17 2 ? ? 26.357 ? ? ? 1 1 1 1 C1 ? bmse000059 5 18 1 ? ? 2.876 ? ? ? 1 1 1 1 H28 ? bmse000059 5 18 1 ? ? 2.876 ? ? ? 1 1 1 1 H29 ? bmse000059 5 18 1 ? ? 2.876 ? ? ? 1 1 1 1 H30 ? bmse000059 5 18 2 ? ? 26.077 ? ? ? 1 1 1 1 C1 ? bmse000059 5 stop_ save_