data_bmse000059 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000059 _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.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.Format_type _Release.Format_version _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 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000059 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000059 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000059 5 . . 2008-03-27 2006-02-23 update BMRB 'Removed bad HH_tocsy data' bmse000059 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000059 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000059 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000059 9 . . 2010-07-22 2006-02-23 update BMRB 'Removed bad 13C data and spectra' bmse000059 10 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000059 11 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000059 12 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000059 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000059 14 . . 2011-01-28 2006-02-23 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 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000059 16 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000059 17 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000059 18 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000059 19 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000059 20 . . 2011-12-08 2006-02-23 update BMRB "Changing chemcomp name from s-(5'-adenosyl)-L-methionine for database consistency" bmse000059 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000059 22 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 111677717 to database loop' bmse000059 23 . . 2012-10-05 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000059 24 . . 2012-10-05 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000059 25 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000059 26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000059 27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000059 stop_ save_ ############### # Citations # ############### 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 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. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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 S_adenosyl_L_methionine 1 $S_adenosyl_L_methionine yes native no no bmse000059 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S_adenosyl_L_methionine _Entity.Sf_category entity _Entity.Sf_framecode S_adenosyl_L_methionine _Entity.Entry_ID bmse000059 _Entity.ID 1 _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_ #################### # 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 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.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 $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_ ######################### # 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 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.Production_method _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_ ################################# # 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 bmse000059 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name s-(5'-Adenosyl)-L-methionine _Chem_comp.Type non-polymer _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)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1 _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 bmse000059.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000059.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 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_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/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 ; INCHI na na bmse000059 1 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)/p+1/t7-,8+,10+,11+,14+,27+/m0/s1 INCHI ALATIS 3.003 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.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 C1 C 7.7679 0.7193 1 bmse000059 1 C5 C 2.0000 -1.0267 2 bmse000059 1 C6 C 5.2619 -1.5267 3 bmse000059 1 C2 C 9.3880 1.8921 4 bmse000059 1 C3 C 8.4752 2.3004 5 bmse000059 1 C4 C 6.7523 2.1223 6 bmse000059 1 C9 C 3.7321 -2.0267 7 bmse000059 1 C12 C 2.8660 -2.5267 8 bmse000059 1 C13 C 3.7321 -1.0267 9 bmse000059 1 C8 C 5.9423 1.5359 10 bmse000059 1 C10 C 4.9917 1.8466 11 bmse000059 1 C11 C 4.4025 1.0386 12 bmse000059 1 C14 C 4.9889 0.2286 13 bmse000059 1 C7 C 10.1980 2.4784 14 bmse000059 1 C15 C 11.1109 2.0701 15 bmse000059 1 N17 N 2.8660 -3.5267 16 bmse000059 1 N16 N 10.0952 3.4731 17 bmse000059 1 N18 N 2.0000 -2.0267 18 bmse000059 1 N19 N 2.8660 -0.5267 19 bmse000059 1 N20 N 4.6783 -2.3314 20 bmse000059 1 N21 N 4.6783 -0.7220 21 bmse000059 1 O22 O 4.6844 2.7982 22 bmse000059 1 O23 O 3.4025 1.0403 23 bmse000059 1 O24 O 11.9209 2.6565 24 bmse000059 1 O25 O 11.2137 1.0754 25 bmse000059 1 O26 O 5.9405 0.5359 26 bmse000059 1 S27 S 7.6651 1.7140 27 bmse000059 1 H30 H 7.1512 0.6555 28 bmse000059 1 H28 H 7.8317 0.1026 29 bmse000059 1 H29 H 8.3846 0.7830 30 bmse000059 1 H37 H 1.4631 -0.7167 31 bmse000059 1 H38 H 5.8819 -1.5267 32 bmse000059 1 H31 H 9.0404 1.3787 33 bmse000059 1 H32 H 9.8332 1.4606 34 bmse000059 1 H33 H 8.8227 2.8138 35 bmse000059 1 H34 H 8.0299 2.7318 36 bmse000059 1 H35 H 7.0999 2.6357 37 bmse000059 1 H36 H 6.3070 2.5538 38 bmse000059 1 H40 H 6.4942 1.2535 39 bmse000059 1 H41 H 5.4309 2.2842 40 bmse000059 1 H42 H 4.1220 1.5915 41 bmse000059 1 H43 H 5.4266 -0.2106 42 bmse000059 1 H39 H 9.6321 2.7316 43 bmse000059 1 H46 H 2.3291 -3.8367 44 bmse000059 1 H47 H 3.4030 -3.8367 45 bmse000059 1 H44 H 10.5974 3.8367 46 bmse000059 1 H45 H 9.5293 3.7263 47 bmse000059 1 H48 H 5.1000 3.2582 48 bmse000059 1 H49 H 3.0935 1.5778 49 bmse000059 1 H50 H 12.4869 2.4034 50 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 C5 C2 BMRB bmse000059 1 C6 C3 BMRB bmse000059 1 C2 C4 BMRB bmse000059 1 C3 C5 BMRB bmse000059 1 C4 C6 BMRB bmse000059 1 C9 C7 BMRB bmse000059 1 C12 C8 BMRB bmse000059 1 C13 C9 BMRB bmse000059 1 C8 C10 BMRB bmse000059 1 C10 C11 BMRB bmse000059 1 C11 C12 BMRB bmse000059 1 C14 C13 BMRB bmse000059 1 C7 C14 BMRB bmse000059 1 C15 C15 BMRB bmse000059 1 N17 N16 BMRB bmse000059 1 N16 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 H30 H28 BMRB bmse000059 1 H28 H29 BMRB bmse000059 1 H29 H30 BMRB bmse000059 1 H37 H31 BMRB bmse000059 1 H38 H32 BMRB bmse000059 1 H31 H33 BMRB bmse000059 1 H32 H34 BMRB bmse000059 1 H33 H35 BMRB bmse000059 1 H34 H36 BMRB bmse000059 1 H35 H37 BMRB bmse000059 1 H36 H38 BMRB bmse000059 1 H40 H39 BMRB bmse000059 1 H41 H40 BMRB bmse000059 1 H42 H41 BMRB bmse000059 1 H43 H42 BMRB bmse000059 1 H39 H43 BMRB bmse000059 1 H46 H44 BMRB bmse000059 1 H47 H45 BMRB bmse000059 1 H44 H46 BMRB bmse000059 1 H45 H47 BMRB bmse000059 1 H48 H48 BMRB bmse000059 1 H49 H49 BMRB bmse000059 1 H50 H50 BMRB bmse000059 1 C1 C1 ALATIS bmse000059 1 C5 C5 ALATIS bmse000059 1 C6 C6 ALATIS bmse000059 1 C2 C2 ALATIS bmse000059 1 C3 C3 ALATIS bmse000059 1 C4 C4 ALATIS bmse000059 1 C9 C9 ALATIS bmse000059 1 C12 C12 ALATIS bmse000059 1 C13 C13 ALATIS bmse000059 1 C8 C8 ALATIS bmse000059 1 C10 C10 ALATIS bmse000059 1 C11 C11 ALATIS bmse000059 1 C14 C14 ALATIS bmse000059 1 C7 C7 ALATIS bmse000059 1 C15 C15 ALATIS bmse000059 1 N17 N17 ALATIS bmse000059 1 N16 N16 ALATIS bmse000059 1 N18 N18 ALATIS bmse000059 1 N19 N19 ALATIS bmse000059 1 N20 N20 ALATIS bmse000059 1 N21 N21 ALATIS bmse000059 1 O22 O22 ALATIS bmse000059 1 O23 O23 ALATIS bmse000059 1 O24 O24 ALATIS bmse000059 1 O25 O25 ALATIS bmse000059 1 O26 O26 ALATIS bmse000059 1 S27 S27 ALATIS bmse000059 1 H30 H30 ALATIS bmse000059 1 H28 H28 ALATIS bmse000059 1 H29 H29 ALATIS bmse000059 1 H37 H37 ALATIS bmse000059 1 H38 H38 ALATIS bmse000059 1 H31 H31 ALATIS bmse000059 1 H32 H32 ALATIS bmse000059 1 H33 H33 ALATIS bmse000059 1 H34 H34 ALATIS bmse000059 1 H35 H35 ALATIS bmse000059 1 H36 H36 ALATIS bmse000059 1 H40 H40 ALATIS bmse000059 1 H41 H41 ALATIS bmse000059 1 H42 H42 ALATIS bmse000059 1 H43 H43 ALATIS bmse000059 1 H39 H39 ALATIS bmse000059 1 H46 H46 ALATIS bmse000059 1 H47 H47 ALATIS bmse000059 1 H44 H44 ALATIS bmse000059 1 H45 H45 ALATIS bmse000059 1 H48 H48 ALATIS bmse000059 1 H49 H49 ALATIS bmse000059 1 H50 H50 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 S27 bmse000059 1 2 covalent SING C1 H30 bmse000059 1 3 covalent SING C1 H28 bmse000059 1 4 covalent SING C1 H29 bmse000059 1 5 covalent DOUB C5 N18 bmse000059 1 6 covalent SING C5 N19 bmse000059 1 7 covalent SING C5 H37 bmse000059 1 8 covalent DOUB C6 N20 bmse000059 1 9 covalent SING C6 N21 bmse000059 1 10 covalent SING C6 H38 bmse000059 1 11 covalent SING C2 C3 bmse000059 1 12 covalent SING C2 C7 bmse000059 1 13 covalent SING C2 H31 bmse000059 1 14 covalent SING C2 H32 bmse000059 1 15 covalent SING C3 S27 bmse000059 1 16 covalent SING C3 H33 bmse000059 1 17 covalent SING C3 H34 bmse000059 1 18 covalent SING C8 C4 bmse000059 1 19 covalent SING C4 S27 bmse000059 1 20 covalent SING C4 H35 bmse000059 1 21 covalent SING C4 H36 bmse000059 1 22 covalent DOUB C9 C12 bmse000059 1 23 covalent SING C9 C13 bmse000059 1 24 covalent SING C9 N20 bmse000059 1 25 covalent SING C12 N17 bmse000059 1 26 covalent SING C12 N18 bmse000059 1 27 covalent DOUB C13 N19 bmse000059 1 28 covalent SING C13 N21 bmse000059 1 29 covalent SING C8 C10 bmse000059 1 30 covalent SING C8 O26 bmse000059 1 31 covalent SING C8 H40 bmse000059 1 32 covalent SING C10 C11 bmse000059 1 33 covalent SING C10 O22 bmse000059 1 34 covalent SING C10 H41 bmse000059 1 35 covalent SING C11 C14 bmse000059 1 36 covalent SING C11 O23 bmse000059 1 37 covalent SING C11 H42 bmse000059 1 38 covalent SING C14 N21 bmse000059 1 39 covalent SING C14 O26 bmse000059 1 40 covalent SING C14 H43 bmse000059 1 41 covalent SING C7 C15 bmse000059 1 42 covalent SING C7 N16 bmse000059 1 43 covalent SING C7 H39 bmse000059 1 44 covalent SING C15 O24 bmse000059 1 45 covalent DOUB C15 O25 bmse000059 1 46 covalent SING N17 H46 bmse000059 1 47 covalent SING N17 H47 bmse000059 1 48 covalent SING N16 H44 bmse000059 1 49 covalent SING N16 H45 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.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 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_ ####################### # 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 bmse000059 _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 7.4 pH bmse000059 1 temperature 298 K bmse000059 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000059 _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' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000059 _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_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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000059 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000059 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000059 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000059 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000059 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000059 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 bmse000059 _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 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 # # # # 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 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 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.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.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 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 C5 C 13 155.557 1 C2 bmse000059 1 5 1 1 1 C5 C 13 155.487 1 C2 bmse000059 1 6 1 1 1 C6 C 13 143.349 1 C3 bmse000059 1 7 1 1 1 C6 C 13 142.645 1 C3 bmse000059 1 8 1 1 1 C2 C 13 28.138 1 C4 bmse000059 1 9 1 1 1 C2 C 13 27.980 1 C4 bmse000059 1 10 1 1 1 C3 C 13 47.003 1 C5 bmse000059 1 11 1 1 1 C3 C 13 41.650 1 C5 bmse000059 1 12 1 1 1 C3 C 13 41.561 1 C5 bmse000059 1 13 1 1 1 C4 C 13 61.391 1 C6 bmse000059 1 14 1 1 1 C4 C 13 60.181 1 C6 bmse000059 1 15 1 1 1 C9 C 13 158.257 4 C7 bmse000059 1 16 1 1 1 C9 C 13 158.147 4 C7 bmse000059 1 17 1 1 1 C9 C 13 151.492 4 C7 bmse000059 1 18 1 1 1 C9 C 13 151.309 4 C7 bmse000059 1 19 1 1 1 C9 C 13 121.741 4 C7 bmse000059 1 20 1 1 1 C12 C 13 158.257 4 C8 bmse000059 1 21 1 1 1 C12 C 13 158.147 4 C8 bmse000059 1 22 1 1 1 C12 C 13 151.492 4 C8 bmse000059 1 23 1 1 1 C12 C 13 151.309 4 C8 bmse000059 1 24 1 1 1 C12 C 13 121.741 4 C8 bmse000059 1 25 1 1 1 C13 C 13 158.257 4 C9 bmse000059 1 26 1 1 1 C13 C 13 158.147 4 C9 bmse000059 1 27 1 1 1 C13 C 13 151.492 4 C9 bmse000059 1 28 1 1 1 C13 C 13 151.309 4 C9 bmse000059 1 29 1 1 1 C13 C 13 121.741 4 C9 bmse000059 1 30 1 1 1 C8 C 13 81.478 1 C10 bmse000059 1 31 1 1 1 C8 C 13 80.864 1 C10 bmse000059 1 32 1 1 1 C10 C 13 76.177 4 C11 bmse000059 1 33 1 1 1 C10 C 13 75.693 4 C11 bmse000059 1 34 1 1 1 C10 C 13 75.442 4 C11 bmse000059 1 35 1 1 1 C10 C 13 75.290 4 C11 bmse000059 1 36 1 1 1 C10 C 13 75.210 4 C11 bmse000059 1 37 1 1 1 C10 C 13 75.058 4 C11 bmse000059 1 38 1 1 1 C11 C 13 76.177 4 C12 bmse000059 1 39 1 1 1 C11 C 13 75.693 4 C12 bmse000059 1 40 1 1 1 C11 C 13 75.442 4 C12 bmse000059 1 41 1 1 1 C11 C 13 75.290 4 C12 bmse000059 1 42 1 1 1 C11 C 13 75.210 4 C12 bmse000059 1 43 1 1 1 C11 C 13 75.058 4 C12 bmse000059 1 44 1 1 1 C14 C 13 91.800 1 C13 bmse000059 1 45 1 1 1 C14 C 13 90.126 1 C13 bmse000059 1 46 1 1 1 C14 C 13 90.041 1 C13 bmse000059 1 47 1 1 1 C7 C 13 56.133 1 C14 bmse000059 1 48 1 1 1 C7 C 13 55.540 1 C14 bmse000059 1 49 1 1 1 C7 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 H30 H 1 3.012 1 H28 bmse000059 1 53 1 1 1 H30 H 1 2.971 1 H28 bmse000059 1 54 1 1 1 H28 H 1 3.012 1 H29 bmse000059 1 55 1 1 1 H28 H 1 2.971 1 H29 bmse000059 1 56 1 1 1 H29 H 1 3.012 1 H30 bmse000059 1 57 1 1 1 H29 H 1 2.971 1 H30 bmse000059 1 58 1 1 1 H37 H 1 8.246 4 H31 bmse000059 1 59 1 1 1 H38 H 1 8.246 4 H32 bmse000059 1 60 1 1 1 H31 H 1 2.332 1 H33 bmse000059 1 61 1 1 1 H32 H 1 2.332 1 H34 bmse000059 1 62 1 1 1 H33 H 1 4.063 4 H35 bmse000059 1 63 1 1 1 H33 H 1 3.955 4 H35 bmse000059 1 64 1 1 1 H33 H 1 3.759 4 H35 bmse000059 1 65 1 1 1 H33 H 1 3.678 4 H35 bmse000059 1 66 1 1 1 H33 H 1 3.588 4 H35 bmse000059 1 67 1 1 1 H33 H 1 3.487 4 H35 bmse000059 1 68 1 1 1 H34 H 1 4.063 4 H36 bmse000059 1 69 1 1 1 H34 H 1 3.955 4 H36 bmse000059 1 70 1 1 1 H34 H 1 3.759 4 H36 bmse000059 1 71 1 1 1 H34 H 1 3.678 4 H36 bmse000059 1 72 1 1 1 H34 H 1 3.588 4 H36 bmse000059 1 73 1 1 1 H34 H 1 3.487 4 H36 bmse000059 1 74 1 1 1 H40 H 1 4.425 4 H39 bmse000059 1 75 1 1 1 H41 H 1 4.957 4 H40 bmse000059 1 76 1 1 1 H41 H 1 4.603 4 H40 bmse000059 1 77 1 1 1 H41 H 1 4.360 4 H40 bmse000059 1 78 1 1 1 H41 H 1 4.425 4 H40 bmse000059 1 79 1 1 1 H42 H 1 4.957 4 H41 bmse000059 1 80 1 1 1 H42 H 1 4.603 4 H41 bmse000059 1 81 1 1 1 H42 H 1 4.360 4 H41 bmse000059 1 82 1 1 1 H42 H 1 4.425 4 H41 bmse000059 1 83 1 1 1 H43 H 1 6.101 1 H42 bmse000059 1 84 1 1 1 H43 H 1 6.051 1 H42 bmse000059 1 85 1 1 1 H39 H 1 3.759 4 H43 bmse000059 1 86 1 1 1 H39 H 1 3.678 4 H43 bmse000059 1 87 1 1 1 H39 H 1 3.588 4 H43 bmse000059 1 88 1 1 1 H39 H 1 3.487 4 H43 bmse000059 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 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 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' 4807.69230769231 bmse000059 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 bmse000059 1 3 $software_3 bmse000059 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.246 1 1 1 1 H37 bmse000059 1 1 1 8.246 1 1 1 1 H38 bmse000059 1 2 1 6.101 1 1 1 1 H43 bmse000059 1 3 1 6.051 1 1 1 1 H43 bmse000059 1 4 1 4.957 1 1 1 1 H41 bmse000059 1 4 1 4.957 1 1 1 1 H42 bmse000059 1 5 1 4.603 1 1 1 1 H41 bmse000059 1 5 1 4.603 1 1 1 1 H42 bmse000059 1 6 1 4.425 1 1 1 1 H40 bmse000059 1 6 1 4.425 1 1 1 1 H41 bmse000059 1 6 1 4.425 1 1 1 1 H42 bmse000059 1 7 1 4.360 1 1 1 1 H41 bmse000059 1 7 1 4.360 1 1 1 1 H42 bmse000059 1 8 1 4.063 1 1 1 1 H33 bmse000059 1 8 1 4.063 1 1 1 1 H34 bmse000059 1 9 1 3.955 1 1 1 1 H33 bmse000059 1 9 1 3.955 1 1 1 1 H34 bmse000059 1 10 1 3.759 1 1 1 1 H33 bmse000059 1 10 1 3.759 1 1 1 1 H34 bmse000059 1 10 1 3.759 1 1 1 1 H39 bmse000059 1 11 1 3.678 1 1 1 1 H33 bmse000059 1 11 1 3.678 1 1 1 1 H34 bmse000059 1 11 1 3.678 1 1 1 1 H39 bmse000059 1 12 1 3.588 1 1 1 1 H33 bmse000059 1 12 1 3.588 1 1 1 1 H34 bmse000059 1 12 1 3.588 1 1 1 1 H39 bmse000059 1 13 1 3.487 1 1 1 1 H33 bmse000059 1 13 1 3.487 1 1 1 1 H34 bmse000059 1 13 1 3.487 1 1 1 1 H39 bmse000059 1 14 1 3.012 1 1 1 1 H30 bmse000059 1 14 1 3.012 1 1 1 1 H28 bmse000059 1 14 1 3.012 1 1 1 1 H29 bmse000059 1 15 1 2.971 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 16 1 2.332 1 1 1 1 H31 bmse000059 1 16 1 2.332 1 1 1 1 H32 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 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' 25062.656641604 bmse000059 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 bmse000059 2 3 $software_3 bmse000059 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 177.205 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 C9 bmse000059 2 3 1 158.257 1 1 1 1 C12 bmse000059 2 3 1 158.257 1 1 1 1 C13 bmse000059 2 4 1 158.147 1 1 1 1 C9 bmse000059 2 4 1 158.147 1 1 1 1 C12 bmse000059 2 4 1 158.147 1 1 1 1 C13 bmse000059 2 5 1 155.557 1 1 1 1 C5 bmse000059 2 6 1 155.487 1 1 1 1 C5 bmse000059 2 7 1 151.492 1 1 1 1 C9 bmse000059 2 7 1 151.492 1 1 1 1 C12 bmse000059 2 7 1 151.492 1 1 1 1 C13 bmse000059 2 8 1 151.309 1 1 1 1 C9 bmse000059 2 8 1 151.309 1 1 1 1 C12 bmse000059 2 8 1 151.309 1 1 1 1 C13 bmse000059 2 9 1 143.349 1 1 1 1 C6 bmse000059 2 10 1 142.645 1 1 1 1 C6 bmse000059 2 11 1 121.741 1 1 1 1 C9 bmse000059 2 11 1 121.741 1 1 1 1 C12 bmse000059 2 11 1 121.741 1 1 1 1 C13 bmse000059 2 12 1 91.800 1 1 1 1 C14 bmse000059 2 13 1 90.126 1 1 1 1 C14 bmse000059 2 14 1 90.041 1 1 1 1 C14 bmse000059 2 15 1 81.478 1 1 1 1 C8 bmse000059 2 16 1 80.864 1 1 1 1 C8 bmse000059 2 17 1 76.177 1 1 1 1 C10 bmse000059 2 17 1 76.177 1 1 1 1 C11 bmse000059 2 18 1 75.693 1 1 1 1 C10 bmse000059 2 18 1 75.693 1 1 1 1 C11 bmse000059 2 19 1 75.442 1 1 1 1 C10 bmse000059 2 19 1 75.442 1 1 1 1 C11 bmse000059 2 20 1 75.290 1 1 1 1 C10 bmse000059 2 20 1 75.290 1 1 1 1 C11 bmse000059 2 21 1 75.210 1 1 1 1 C10 bmse000059 2 21 1 75.210 1 1 1 1 C11 bmse000059 2 22 1 75.058 1 1 1 1 C10 bmse000059 2 22 1 75.058 1 1 1 1 C11 bmse000059 2 23 1 61.391 1 1 1 1 C4 bmse000059 2 24 1 60.181 1 1 1 1 C4 bmse000059 2 25 1 56.133 1 1 1 1 C7 bmse000059 2 26 1 55.540 1 1 1 1 C7 bmse000059 2 27 1 55.473 1 1 1 1 C7 bmse000059 2 28 1 47.003 1 1 1 1 C3 bmse000059 2 29 1 41.650 1 1 1 1 C3 bmse000059 2 30 1 41.561 1 1 1 1 C3 bmse000059 2 31 1 28.138 1 1 1 1 C2 bmse000059 2 32 1 27.980 1 1 1 1 C2 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 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' 18115.9420289855 bmse000059 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 bmse000059 3 3 $software_3 bmse000059 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.560 1 1 1 1 C5 bmse000059 3 2 1 143.351 1 1 1 1 C6 bmse000059 3 3 1 142.651 1 1 1 1 C6 bmse000059 3 4 1 91.803 1 1 1 1 C14 bmse000059 3 5 1 90.045 1 1 1 1 C14 bmse000059 3 6 1 81.481 1 1 1 1 C8 bmse000059 3 7 1 80.867 1 1 1 1 C8 bmse000059 3 8 1 76.180 1 1 1 1 C10 bmse000059 3 8 1 76.180 1 1 1 1 C11 bmse000059 3 9 1 75.696 1 1 1 1 C10 bmse000059 3 9 1 75.696 1 1 1 1 C11 bmse000059 3 10 1 75.444 1 1 1 1 C10 bmse000059 3 10 1 75.444 1 1 1 1 C11 bmse000059 3 11 1 75.292 1 1 1 1 C10 bmse000059 3 11 1 75.292 1 1 1 1 C11 bmse000059 3 12 1 75.212 1 1 1 1 C10 bmse000059 3 12 1 75.212 1 1 1 1 C11 bmse000059 3 13 1 75.061 1 1 1 1 C10 bmse000059 3 13 1 75.061 1 1 1 1 C11 bmse000059 3 14 1 56.135 1 1 1 1 C7 bmse000059 3 15 1 55.545 1 1 1 1 C7 bmse000059 3 16 1 55.478 1 1 1 1 C7 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 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' 18115.9420289855 bmse000059 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 bmse000059 4 3 $software_3 bmse000059 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.561 1 1 1 1 C5 bmse000059 4 2 1 143.352 1 1 1 1 C6 bmse000059 4 3 1 91.803 1 1 1 1 C14 bmse000059 4 4 1 90.043 1 1 1 1 C14 bmse000059 4 5 1 81.482 1 1 1 1 C8 bmse000059 4 6 1 80.867 1 1 1 1 C8 bmse000059 4 7 1 76.180 1 1 1 1 C10 bmse000059 4 7 1 76.180 1 1 1 1 C11 bmse000059 4 8 1 75.696 1 1 1 1 C10 bmse000059 4 8 1 75.696 1 1 1 1 C11 bmse000059 4 9 1 75.444 1 1 1 1 C10 bmse000059 4 9 1 75.444 1 1 1 1 C11 bmse000059 4 10 1 75.292 1 1 1 1 C10 bmse000059 4 10 1 75.292 1 1 1 1 C11 bmse000059 4 11 1 75.213 1 1 1 1 C10 bmse000059 4 11 1 75.213 1 1 1 1 C11 bmse000059 4 12 1 75.060 1 1 1 1 C10 bmse000059 4 12 1 75.060 1 1 1 1 C11 bmse000059 4 13 1 61.395 1 1 1 1 C4 bmse000059 4 14 1 60.184 1 1 1 1 C4 bmse000059 4 15 1 56.135 1 1 1 1 C7 bmse000059 4 16 1 55.546 1 1 1 1 C7 bmse000059 4 17 1 55.479 1 1 1 1 C7 bmse000059 4 18 1 47.004 1 1 1 1 C3 bmse000059 4 19 1 41.655 1 1 1 1 C3 bmse000059 4 20 1 41.564 1 1 1 1 C3 bmse000059 4 21 1 28.146 1 1 1 1 C2 bmse000059 4 22 1 27.988 1 1 1 1 C2 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 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' 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000059 5 3 $software_3 bmse000059 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.074 1 1 1 1 H37 bmse000059 5 1 2 155.543 1 1 1 1 C5 bmse000059 5 2 1 8.144 1 1 1 1 H38 bmse000059 5 2 2 143.272 1 1 1 1 C6 bmse000059 5 3 1 5.962 1 1 1 1 H43 bmse000059 5 3 2 91.736 1 1 1 1 C14 bmse000059 5 4 1 5.910 1 1 1 1 H43 bmse000059 5 4 2 89.985 1 1 1 1 C14 bmse000059 5 5 1 4.453 1 1 1 1 H40 bmse000059 5 5 2 80.828 1 1 1 1 C8 bmse000059 5 6 1 4.694 1 1 1 1 H41 bmse000059 5 6 1 4.694 1 1 1 1 H42 bmse000059 5 6 2 76.109 1 1 1 1 C10 bmse000059 5 6 2 76.109 1 1 1 1 C11 bmse000059 5 7 1 4.470 1 1 1 1 H41 bmse000059 5 7 1 4.470 1 1 1 1 H42 bmse000059 5 7 2 75.429 1 1 1 1 C10 bmse000059 5 7 2 75.429 1 1 1 1 C11 bmse000059 5 8 1 4.819 1 1 1 1 H41 bmse000059 5 8 1 4.819 1 1 1 1 H42 bmse000059 5 8 2 75.215 1 1 1 1 C10 bmse000059 5 8 2 75.215 1 1 1 1 C11 bmse000059 5 9 1 4.288 1 1 1 1 H41 bmse000059 5 9 1 4.288 1 1 1 1 H42 bmse000059 5 9 2 74.963 1 1 1 1 C10 bmse000059 5 9 2 74.963 1 1 1 1 C11 bmse000059 5 10 1 3.538 1 1 1 1 H35 bmse000059 5 10 1 3.538 1 1 1 1 H36 bmse000059 5 10 2 60.144 1 1 1 1 C4 bmse000059 5 11 1 3.622 1 1 1 1 H39 bmse000059 5 11 2 55.591 1 1 1 1 C7 bmse000059 5 12 1 3.858 1 1 1 1 H33 bmse000059 5 12 1 3.858 1 1 1 1 H34 bmse000059 5 12 2 46.924 1 1 1 1 C3 bmse000059 5 13 1 3.537 1 1 1 1 H33 bmse000059 5 13 1 3.537 1 1 1 1 H34 bmse000059 5 13 2 41.421 1 1 1 1 C3 bmse000059 5 14 1 3.457 1 1 1 1 H33 bmse000059 5 14 1 3.457 1 1 1 1 H34 bmse000059 5 14 2 41.545 1 1 1 1 C3 bmse000059 5 15 1 3.346 1 1 1 1 H33 bmse000059 5 15 1 3.346 1 1 1 1 H34 bmse000059 5 15 2 41.421 1 1 1 1 C3 bmse000059 5 16 1 2.189 1 1 1 1 H31 bmse000059 5 16 1 2.189 1 1 1 1 H32 bmse000059 5 16 2 28.395 1 1 1 1 C2 bmse000059 5 17 1 2.830 1 1 1 1 H30 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 2 26.357 1 1 1 1 C1 bmse000059 5 18 1 2.876 1 1 1 1 H30 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 2 26.077 1 1 1 1 C1 bmse000059 5 stop_ save_