data_bmse000289 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000289 _Entry.Title S_Adenosyl_L_homocysteine _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-13 _Entry.Original_release_date 2006-04-13 _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/BMSE000289 _Entry.BMRB_internal_directory_name S_Adenosyl_L_homocysteine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000289 2 Ian Lewis ? bmse000289 3 Vincent Morin ? bmse000289 4 Mark Anderson E. bmse000289 5 Catherine Bougault ? bmse000289 6 John Markley L. bmse000289 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 bmse000289 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000289 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 16 bmse000289 '1H chemical shifts' 10 bmse000289 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 . . 2006-04-15 2006-04-13 original BMRB 'Original spectra from MMC' bmse000289 2 . . 2007-02-13 2006-04-13 update Author 'Assignments provided by students of Professor Catherine Bougault' bmse000289 3 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000289 4 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000289 5 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000289 6 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000289 7 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000289 8 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000289 9 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000289 10 . . 2010-11-10 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000289 11 . . 2010-11-15 2006-04-13 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000289 12 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000289 13 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000289 14 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000289 15 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000289 16 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000289 17 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000289 18 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000289 19 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000289 20 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165093 to database loop' bmse000289 21 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000289 22 . . 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000289 23 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000289 24 . . 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000289 25 . . 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000289 26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000289 27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000289 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000289 _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. bmse000289 1 2 T. Barrett T. ? bmse000289 1 3 D. Benson D. A. bmse000289 1 4 S. Bryant S. H. bmse000289 1 5 K. Canese K. ? bmse000289 1 6 V. Chetvenin V. ? bmse000289 1 7 D. Church D. M. bmse000289 1 8 M. DiCuccio M. ? bmse000289 1 9 R. Edgar R. ? bmse000289 1 10 S. Federhen S. ? bmse000289 1 11 L. Geer L. Y. bmse000289 1 12 W. Helmberg W. ? bmse000289 1 13 Y. Kapustin Y. ? bmse000289 1 14 D. Kenton D. L. bmse000289 1 15 O. Khovayko O. ? bmse000289 1 16 D. Lipman D. J. bmse000289 1 17 T. Madden T. L. bmse000289 1 18 D. Maglott D. R. bmse000289 1 19 J. Ostell J. ? bmse000289 1 20 K. Pruitt K. D. bmse000289 1 21 G. Schuler G. D. bmse000289 1 22 L. Schriml L. M. bmse000289 1 23 E. Sequeira E. ? bmse000289 1 24 S. Sherry S. T. bmse000289 1 25 K. Sirotkin K. ? bmse000289 1 26 A. Souvorov A. ? bmse000289 1 27 G. Starchenko G. ? bmse000289 1 28 T. Suzek T. O. bmse000289 1 29 R. Tatusov R. ? bmse000289 1 30 T. Tatusova T. A. bmse000289 1 31 L. Bagner L. ? bmse000289 1 32 E. Yaschenko E. ? bmse000289 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000289 _Assembly.ID 1 _Assembly.Name S-Adenosyl-L-homocysteine _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_homocysteine 1 $S_Adenosyl_L_homocysteine yes native no no bmse000289 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S_Adenosyl_L_homocysteine _Entity.Sf_category entity _Entity.Sf_framecode S_Adenosyl_L_homocysteine _Entity.Entry_ID bmse000289 _Entity.ID 1 _Entity.Name S-Adenosyl-L-homocysteine _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 bmse000289 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 bmse000289 _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_homocysteine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000289 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 bmse000289 _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_homocysteine 'chemical synthesis' bmse000289 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 bmse000289 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name S-Adenosyl-L-homocysteine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H20 N6 O5 S' _Chem_comp.Formula_weight 384.4108000000 _Chem_comp.Formula_mono_iso_wt_nat 384.121588474 _Chem_comp.Formula_mono_iso_wt_13C 398.168556203 _Chem_comp.Formula_mono_iso_wt_15N 390.103797833 _Chem_comp.Formula_mono_iso_wt_13C_15N 404.1507655621 _Chem_comp.Image_file_name bmse000289.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000289.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 ; D-Ribitol, 5-S-(3-amino-3-carboxypropyl)-1-C-(7-amino-1H-pyrazolo(4,3-d)pyrimidin-3-yl)-1,4-anhydro-5-thio-, (1S,5(S))- ; synonym bmse000289 1 Formycinylhomocysteine synonym bmse000289 1 S-Adenosylhomocysteine synonym bmse000289 1 S-Adenosyl-L-homocysteine synonym bmse000289 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/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 ; INCHI na na bmse000289 1 InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHI ALATIS 3.003 bmse000289 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-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid ; IUPAC bmse000289 1 ; (2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid ; IUPAC_TRADITIONAL bmse000289 1 ; (2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid ; IUPAC_OPENEYE bmse000289 1 ; (2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butanoic acid ; IUPAC_CAS bmse000289 1 ; (2S)-2-amino-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid ; IUPAC_SYSTEMATIC bmse000289 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O bmse000289 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 S26 S 5.3548 1.2890 1 bmse000289 1 O22 O 6.7485 -2.3044 2 bmse000289 1 O21 O 6.7523 -0.1288 3 bmse000289 1 O23 O 5.7735 5.6278 4 bmse000289 1 O25 O 4.4025 -1.2125 5 bmse000289 1 O24 O 7.0587 4.4666 6 bmse000289 1 N15 N 4.4327 4.1438 7 bmse000289 1 N16 N 2.8660 -5.7778 8 bmse000289 1 N20 N 4.6783 -2.9731 9 bmse000289 1 N19 N 4.6783 -4.5825 10 bmse000289 1 N17 N 2.0000 -4.2778 11 bmse000289 1 N18 N 2.8660 -2.7778 12 bmse000289 1 C6 C 5.4105 3.9342 13 bmse000289 1 C2 C 5.0474 2.2406 14 bmse000289 1 C1 C 5.7178 2.9826 15 bmse000289 1 C3 C 4.6844 0.5471 16 bmse000289 1 C13 C 4.9889 -2.0226 17 bmse000289 1 C7 C 4.9917 -0.4045 18 bmse000289 1 C10 C 5.9405 -1.7152 19 bmse000289 1 C9 C 5.9423 -0.7152 20 bmse000289 1 C14 C 6.0809 4.6762 21 bmse000289 1 C11 C 2.8660 -4.7778 22 bmse000289 1 C12 C 3.7321 -3.2778 23 bmse000289 1 C8 C 3.7321 -4.2778 24 bmse000289 1 C5 C 5.2619 -3.7778 25 bmse000289 1 C4 C 2.0000 -3.2778 26 bmse000289 1 H45 H 7.3154 -2.0532 27 bmse000289 1 H44 H 7.3182 -0.3820 28 bmse000289 1 H46 H 6.1892 6.0878 29 bmse000289 1 H40 H 4.0170 3.6838 30 bmse000289 1 H41 H 4.2421 4.7338 31 bmse000289 1 H42 H 3.4030 -6.0878 32 bmse000289 1 H43 H 2.3291 -6.0878 33 bmse000289 1 H35 H 5.2199 4.5242 34 bmse000289 1 H29 H 4.6665 2.7299 35 bmse000289 1 H30 H 4.4995 1.9505 36 bmse000289 1 H27 H 6.2658 3.2727 37 bmse000289 1 H28 H 6.0987 2.4934 38 bmse000289 1 H31 H 4.3035 1.0363 39 bmse000289 1 H32 H 4.1364 0.2569 40 bmse000289 1 H39 H 5.4266 -2.4617 41 bmse000289 1 H36 H 4.3795 -0.3065 42 bmse000289 1 H38 H 6.4934 -1.4347 43 bmse000289 1 H37 H 6.4942 -0.9976 44 bmse000289 1 H34 H 5.8819 -3.7778 45 bmse000289 1 H33 H 1.4631 -2.9678 46 bmse000289 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S26 S1 BMRB bmse000289 1 O22 O2 BMRB bmse000289 1 O21 O3 BMRB bmse000289 1 O23 O4 BMRB bmse000289 1 O25 O5 BMRB bmse000289 1 O24 O6 BMRB bmse000289 1 N15 N7 BMRB bmse000289 1 N16 N8 BMRB bmse000289 1 N20 N9 BMRB bmse000289 1 N19 N10 BMRB bmse000289 1 N17 N11 BMRB bmse000289 1 N18 N12 BMRB bmse000289 1 C6 C13 BMRB bmse000289 1 C2 C14 BMRB bmse000289 1 C1 C15 BMRB bmse000289 1 C3 C16 BMRB bmse000289 1 C13 C17 BMRB bmse000289 1 C7 C18 BMRB bmse000289 1 C10 C19 BMRB bmse000289 1 C9 C20 BMRB bmse000289 1 C14 C21 BMRB bmse000289 1 C11 C22 BMRB bmse000289 1 C12 C23 BMRB bmse000289 1 C8 C24 BMRB bmse000289 1 C5 C25 BMRB bmse000289 1 C4 C26 BMRB bmse000289 1 H45 H27 BMRB bmse000289 1 H44 H28 BMRB bmse000289 1 H46 H29 BMRB bmse000289 1 H40 H30 BMRB bmse000289 1 H41 H31 BMRB bmse000289 1 H42 H32 BMRB bmse000289 1 H43 H33 BMRB bmse000289 1 H35 H34 BMRB bmse000289 1 H29 H35 BMRB bmse000289 1 H30 H36 BMRB bmse000289 1 H27 H37 BMRB bmse000289 1 H28 H38 BMRB bmse000289 1 H31 H39 BMRB bmse000289 1 H32 H40 BMRB bmse000289 1 H39 H41 BMRB bmse000289 1 H36 H42 BMRB bmse000289 1 H38 H43 BMRB bmse000289 1 H37 H44 BMRB bmse000289 1 H34 H45 BMRB bmse000289 1 H33 H46 BMRB bmse000289 1 S26 S26 ALATIS bmse000289 1 O22 O22 ALATIS bmse000289 1 O21 O21 ALATIS bmse000289 1 O23 O23 ALATIS bmse000289 1 O25 O25 ALATIS bmse000289 1 O24 O24 ALATIS bmse000289 1 N15 N15 ALATIS bmse000289 1 N16 N16 ALATIS bmse000289 1 N20 N20 ALATIS bmse000289 1 N19 N19 ALATIS bmse000289 1 N17 N17 ALATIS bmse000289 1 N18 N18 ALATIS bmse000289 1 C6 C6 ALATIS bmse000289 1 C2 C2 ALATIS bmse000289 1 C1 C1 ALATIS bmse000289 1 C3 C3 ALATIS bmse000289 1 C13 C13 ALATIS bmse000289 1 C7 C7 ALATIS bmse000289 1 C10 C10 ALATIS bmse000289 1 C9 C9 ALATIS bmse000289 1 C14 C14 ALATIS bmse000289 1 C11 C11 ALATIS bmse000289 1 C12 C12 ALATIS bmse000289 1 C8 C8 ALATIS bmse000289 1 C5 C5 ALATIS bmse000289 1 C4 C4 ALATIS bmse000289 1 H45 H45 ALATIS bmse000289 1 H44 H44 ALATIS bmse000289 1 H46 H46 ALATIS bmse000289 1 H40 H40 ALATIS bmse000289 1 H41 H41 ALATIS bmse000289 1 H42 H42 ALATIS bmse000289 1 H43 H43 ALATIS bmse000289 1 H35 H35 ALATIS bmse000289 1 H29 H29 ALATIS bmse000289 1 H30 H30 ALATIS bmse000289 1 H27 H27 ALATIS bmse000289 1 H28 H28 ALATIS bmse000289 1 H31 H31 ALATIS bmse000289 1 H32 H32 ALATIS bmse000289 1 H39 H39 ALATIS bmse000289 1 H36 H36 ALATIS bmse000289 1 H38 H38 ALATIS bmse000289 1 H37 H37 ALATIS bmse000289 1 H34 H34 ALATIS bmse000289 1 H33 H33 ALATIS bmse000289 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 S26 C2 bmse000289 1 2 covalent SING S26 C3 bmse000289 1 3 covalent SING C10 O22 bmse000289 1 4 covalent SING O22 H45 bmse000289 1 5 covalent SING C9 O21 bmse000289 1 6 covalent SING O21 H44 bmse000289 1 7 covalent SING O23 C14 bmse000289 1 8 covalent SING O23 H46 bmse000289 1 9 covalent SING O25 C13 bmse000289 1 10 covalent SING O25 C7 bmse000289 1 11 covalent DOUB O24 C14 bmse000289 1 12 covalent SING C6 N15 bmse000289 1 13 covalent SING N15 H40 bmse000289 1 14 covalent SING N15 H41 bmse000289 1 15 covalent SING N16 C11 bmse000289 1 16 covalent SING N16 H42 bmse000289 1 17 covalent SING N16 H43 bmse000289 1 18 covalent SING C13 N20 bmse000289 1 19 covalent SING N20 C12 bmse000289 1 20 covalent SING N20 C5 bmse000289 1 21 covalent SING N19 C8 bmse000289 1 22 covalent DOUB N19 C5 bmse000289 1 23 covalent SING N17 C11 bmse000289 1 24 covalent DOUB N17 C4 bmse000289 1 25 covalent DOUB N18 C12 bmse000289 1 26 covalent SING N18 C4 bmse000289 1 27 covalent SING C6 C1 bmse000289 1 28 covalent SING C6 C14 bmse000289 1 29 covalent SING C6 H35 bmse000289 1 30 covalent SING C2 C1 bmse000289 1 31 covalent SING C2 H29 bmse000289 1 32 covalent SING C2 H30 bmse000289 1 33 covalent SING C1 H27 bmse000289 1 34 covalent SING C1 H28 bmse000289 1 35 covalent SING C7 C3 bmse000289 1 36 covalent SING C3 H31 bmse000289 1 37 covalent SING C3 H32 bmse000289 1 38 covalent SING C13 C10 bmse000289 1 39 covalent SING C13 H39 bmse000289 1 40 covalent SING C7 C9 bmse000289 1 41 covalent SING C7 H36 bmse000289 1 42 covalent SING C10 C9 bmse000289 1 43 covalent SING C10 H38 bmse000289 1 44 covalent SING C9 H37 bmse000289 1 45 covalent DOUB C11 C8 bmse000289 1 46 covalent SING C12 C8 bmse000289 1 47 covalent SING C5 H34 bmse000289 1 48 covalent SING C4 H33 bmse000289 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 85165093 sid S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no PubChem 3862936 sid S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no PubChem 3323 sid S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no PubChem 439155 cid S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no KEGG C00021 'compound ID' S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no ChemIDplus 075899148 ? S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no 'CAS Registry' 979-92-0 'registry number' S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no 'CAS Registry' 75899-14-8 'registry number' S-Adenosyl-L-homocysteine 'matching entry' bmse000289 1 no PDB SAH 'Chemical Component' S-Adenosyl-L-homocysteine 'matching entry' bmse000289 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 bmse000289 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000289 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S-Adenosyl-L-homocysteine 'natural abundance' 1 $S_Adenosyl_L_homocysteine Solute Saturated 1 Sigma S-Adenosyl-L-homocysteine bmse000289 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000289 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000289 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000289 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000289 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 bmse000289 _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 bmse000289 1 temperature 298 K bmse000289 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000289 _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' bmse000289 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000289 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000289 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000289 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000289 2 Processing bmse000289 2 'Data analysis' bmse000289 2 'Peak picking' bmse000289 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000289 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000289 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000289 3 'Peak picking' bmse000289 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000289 _Software.ID 4 _Software.Name Mestrec loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research' bmse000289 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000289 4 processing bmse000289 4 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 bmse000289 _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 bmse000289 _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 bmse000289 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000289 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000289 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000289 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000289 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000289 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' bmse000289 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000289 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000289 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000289 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000289 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000289 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000289 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000289 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000289 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000289 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000289 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000289 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000289 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000289 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000289 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000289 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000289 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 bmse000289 _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 bmse000289 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000289 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 bmse000289 _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 bmse000289 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000289 1 3 '1D 13C' 1 $sample_1 bmse000289 1 4 '1D DEPT90' 1 $sample_1 bmse000289 1 5 '1D DEPT135' 1 $sample_1 bmse000289 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000289 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000289 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C6 C 13 56.438 1 C13 ? bmse000289 1 2 1 1 1 C2 C 13 33.119 1 C14 ? bmse000289 1 3 1 1 1 C1 C 13 30.462 1 C15 ? bmse000289 1 4 1 1 1 C3 C 13 36.206 1 C16 ? bmse000289 1 5 1 1 1 C13 C 13 90.123 1 C17 ? bmse000289 1 6 1 1 1 C7 C 13 86.101 1 C18 ? bmse000289 1 7 1 1 1 C10 C 13 75.972 1 C19 ? bmse000289 1 8 1 1 1 C9 C 13 74.998 1 C20 ? bmse000289 1 9 1 1 1 C14 C 13 176.888 1 C21 ? bmse000289 1 10 1 1 1 C11 C 13 158.388 4 C22 ? bmse000289 1 11 1 1 1 C11 C 13 151.695 4 C22 ? bmse000289 1 12 1 1 1 C12 C 13 158.388 4 C23 ? bmse000289 1 13 1 1 1 C12 C 13 151.695 4 C23 ? bmse000289 1 14 1 1 1 C8 C 13 121.564 1 C24 ? bmse000289 1 15 1 1 1 C5 C 13 142.815 1 C25 theory bmse000289 1 16 1 1 1 C4 C 13 155.659 1 C26 theory bmse000289 1 17 1 1 1 H35 H 1 3.801 1 H34 ? bmse000289 1 18 1 1 1 H29 H 1 2.097 2 H35 ? bmse000289 1 19 1 1 1 H30 H 1 2.097 2 H36 ? bmse000289 1 20 1 1 1 H27 H 1 2.681 2 H37 ? bmse000289 1 21 1 1 1 H28 H 1 2.681 2 H38 ? bmse000289 1 22 1 1 1 H31 H 1 3.015 2 H39 ? bmse000289 1 23 1 1 1 H32 H 1 3.015 2 H40 ? bmse000289 1 24 1 1 1 H39 H 1 6.074 1 H41 ? bmse000289 1 25 1 1 1 H36 H 1 4.331 1 H42 ? bmse000289 1 26 1 1 1 H38 H 1 4.855 1 H43 ? bmse000289 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 bmse000289 _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 bmse000289 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 bmse000289 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000289 1 2 bmse000289 1 3 bmse000289 1 4 bmse000289 1 5 bmse000289 1 6 bmse000289 1 7 bmse000289 1 8 bmse000289 1 9 bmse000289 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000289 1 2 0.5 integration bmse000289 1 3 0.5 integration bmse000289 1 4 0.5 integration bmse000289 1 5 0.5 integration bmse000289 1 6 0.5 integration bmse000289 1 7 0.5 integration bmse000289 1 8 0.5 integration bmse000289 1 9 0.5 integration bmse000289 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 8.349 s bmse000289 1 2 1 8.24 s bmse000289 1 3 1 6.074 d bmse000289 1 4 1 4.422 t bmse000289 1 5 1 4.331 q bmse000289 1 6 1 3.801 t bmse000289 1 7 1 3.015 m bmse000289 1 8 1 2.681 t bmse000289 1 9 1 2.097 m bmse000289 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 8.349 1 1 1 1 ? bmse000289 1 2 1 8.24 1 1 1 1 ? bmse000289 1 3 1 6.074 1 1 1 1 H39 bmse000289 1 4 1 4.422 1 1 1 1 ? bmse000289 1 5 1 4.331 1 1 1 1 H36 bmse000289 1 6 1 3.801 1 1 1 1 H35 bmse000289 1 7 1 3.015 1 1 1 1 H31 bmse000289 1 7 1 3.015 1 1 1 1 H32 bmse000289 1 8 1 2.681 1 1 1 1 H27 bmse000289 1 8 1 2.681 1 1 1 1 H28 bmse000289 1 9 1 2.097 1 1 1 1 H29 bmse000289 1 9 1 2.097 1 1 1 1 H30 bmse000289 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000289 1 2 bmse000289 1 3 bmse000289 1 4 bmse000289 1 5 bmse000289 1 6 bmse000289 1 7 bmse000289 1 8 bmse000289 1 9 bmse000289 1 10 bmse000289 1 11 bmse000289 1 12 bmse000289 1 13 bmse000289 1 14 bmse000289 1 15 bmse000289 1 16 bmse000289 1 17 bmse000289 1 18 bmse000289 1 19 bmse000289 1 20 bmse000289 1 21 bmse000289 1 22 bmse000289 1 23 bmse000289 1 24 bmse000289 1 25 bmse000289 1 26 bmse000289 1 27 bmse000289 1 28 bmse000289 1 29 bmse000289 1 30 bmse000289 1 31 bmse000289 1 32 bmse000289 1 33 bmse000289 1 34 bmse000289 1 35 bmse000289 1 36 bmse000289 1 37 bmse000289 1 38 bmse000289 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 272771 Height bmse000289 1 2 288071 Height bmse000289 1 3 137571 Height bmse000289 1 4 142808 Height bmse000289 1 5 146224 Height bmse000289 1 6 255249 Height bmse000289 1 7 77567 Height bmse000289 1 8 133255 Height bmse000289 1 9 84807 Height bmse000289 1 10 41022 Height bmse000289 1 11 79533 Height bmse000289 1 12 78749 Height bmse000289 1 13 33435 Height bmse000289 1 14 62288 Height bmse000289 1 15 97594 Height bmse000289 1 16 64916 Height bmse000289 1 17 35329 Height bmse000289 1 18 37759 Height bmse000289 1 19 83209 Height bmse000289 1 20 79664 Height bmse000289 1 21 80592 Height bmse000289 1 22 79559 Height bmse000289 1 23 40566 Height bmse000289 1 24 37675 Height bmse000289 1 25 99639 Height bmse000289 1 26 211665 Height bmse000289 1 27 114300 Height bmse000289 1 28 8275 Height bmse000289 1 29 18570 Height bmse000289 1 30 35607 Height bmse000289 1 31 52599 Height bmse000289 1 32 49711 Height bmse000289 1 33 33688 Height bmse000289 1 34 60651 Height bmse000289 1 35 66131 Height bmse000289 1 36 44586 Height bmse000289 1 37 25172 Height bmse000289 1 38 8260 Height bmse000289 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.349 bmse000289 1 2 1 8.240 bmse000289 1 3 1 6.080 bmse000289 1 4 1 6.067 bmse000289 1 5 1 4.868 bmse000289 1 6 1 4.855 bmse000289 1 7 1 4.435 bmse000289 1 8 1 4.423 bmse000289 1 9 1 4.410 bmse000289 1 10 1 4.353 bmse000289 1 11 1 4.341 bmse000289 1 12 1 4.325 bmse000289 1 13 1 4.313 bmse000289 1 14 1 3.817 bmse000289 1 15 1 3.801 bmse000289 1 16 1 3.785 bmse000289 1 17 1 3.083 bmse000289 1 18 1 3.072 bmse000289 1 19 1 3.049 bmse000289 1 20 1 3.036 bmse000289 1 21 1 2.997 bmse000289 1 22 1 2.980 bmse000289 1 23 1 2.962 bmse000289 1 24 1 2.945 bmse000289 1 25 1 2.701 bmse000289 1 26 1 2.682 bmse000289 1 27 1 2.664 bmse000289 1 28 1 2.190 bmse000289 1 29 1 2.172 bmse000289 1 30 1 2.154 bmse000289 1 31 1 2.135 bmse000289 1 32 1 2.120 bmse000289 1 33 1 2.105 bmse000289 1 34 1 2.088 bmse000289 1 35 1 2.069 bmse000289 1 36 1 2.051 bmse000289 1 37 1 2.033 bmse000289 1 38 1 2.014 bmse000289 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 bmse000289 _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 bmse000289 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 bmse000289 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000289 2 2 bmse000289 2 3 bmse000289 2 4 bmse000289 2 5 bmse000289 2 6 bmse000289 2 7 bmse000289 2 8 bmse000289 2 9 bmse000289 2 10 bmse000289 2 11 bmse000289 2 12 bmse000289 2 13 bmse000289 2 14 bmse000289 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000289 2 2 0.5 integration bmse000289 2 3 0.5 integration bmse000289 2 4 0.5 integration bmse000289 2 5 0.5 integration bmse000289 2 6 0.5 integration bmse000289 2 7 0.5 integration bmse000289 2 8 0.5 integration bmse000289 2 9 0.5 integration bmse000289 2 10 0.5 integration bmse000289 2 11 0.5 integration bmse000289 2 12 0.5 integration bmse000289 2 13 0.5 integration bmse000289 2 14 0.5 integration bmse000289 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 176.888 s bmse000289 2 2 1 158.388 ? bmse000289 2 3 1 155.659 ? bmse000289 2 4 1 151.695 ? bmse000289 2 5 1 142.815 ? bmse000289 2 6 1 121.564 ? bmse000289 2 7 1 90.123 ? bmse000289 2 8 1 86.101 ? bmse000289 2 9 1 75.972 ? bmse000289 2 10 1 74.998 ? bmse000289 2 11 1 56.438 ? bmse000289 2 12 1 36.206 ? bmse000289 2 13 1 33.119 ? bmse000289 2 14 1 30.462 ? bmse000289 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 1 176.888 1 1 1 1 C14 bmse000289 2 2 1 158.388 1 1 1 1 C11 bmse000289 2 2 1 158.388 1 1 1 1 C12 bmse000289 2 3 1 155.659 1 1 1 1 C4 bmse000289 2 4 1 151.695 1 1 1 1 C11 bmse000289 2 4 1 151.695 1 1 1 1 C12 bmse000289 2 5 1 142.815 1 1 1 1 C5 bmse000289 2 6 1 121.564 1 1 1 1 C8 bmse000289 2 7 1 90.123 1 1 1 1 C13 bmse000289 2 8 1 86.101 1 1 1 1 C7 bmse000289 2 9 1 75.972 1 1 1 1 C10 bmse000289 2 10 1 74.998 1 1 1 1 C9 bmse000289 2 11 1 56.438 1 1 1 1 C6 bmse000289 2 12 1 36.206 1 1 1 1 C3 bmse000289 2 13 1 33.119 1 1 1 1 C2 bmse000289 2 14 1 30.462 1 1 1 1 C1 bmse000289 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000289 2 2 bmse000289 2 3 bmse000289 2 4 bmse000289 2 5 bmse000289 2 6 bmse000289 2 7 bmse000289 2 8 bmse000289 2 9 bmse000289 2 10 bmse000289 2 11 bmse000289 2 12 bmse000289 2 13 bmse000289 2 14 bmse000289 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 171906416 Height bmse000289 2 2 133388672 Height bmse000289 2 3 371132288 Height bmse000289 2 4 132652408 Height bmse000289 2 5 305284416 Height bmse000289 2 6 80043544 Height bmse000289 2 7 383246784 Height bmse000289 2 8 393118688 Height bmse000289 2 9 451021824 Height bmse000289 2 10 496829312 Height bmse000289 2 11 412784608 Height bmse000289 2 12 327893696 Height bmse000289 2 13 342089696 Height bmse000289 2 14 372239456 Height bmse000289 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 176.904 bmse000289 2 2 1 158.398 bmse000289 2 3 1 155.679 bmse000289 2 4 1 151.714 bmse000289 2 5 1 142.835 bmse000289 2 6 1 121.576 bmse000289 2 7 1 90.146 bmse000289 2 8 1 86.124 bmse000289 2 9 1 75.995 bmse000289 2 10 1 75.025 bmse000289 2 11 1 56.462 bmse000289 2 12 1 36.234 bmse000289 2 13 1 33.149 bmse000289 2 14 1 30.486 bmse000289 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 bmse000289 _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 bmse000289 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 bmse000289 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000289 3 2 bmse000289 3 3 bmse000289 3 4 bmse000289 3 5 bmse000289 3 6 bmse000289 3 7 bmse000289 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000289 3 2 0.5 integration bmse000289 3 3 0.5 integration bmse000289 3 4 0.5 integration bmse000289 3 5 0.5 integration bmse000289 3 6 0.5 integration bmse000289 3 7 0.5 integration bmse000289 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.668 s bmse000289 3 2 1 142.821 ? bmse000289 3 3 1 90.13 ? bmse000289 3 4 1 86.108 ? bmse000289 3 5 1 75.973 ? bmse000289 3 6 1 75.003 ? bmse000289 3 7 1 56.438 ? bmse000289 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 1 155.668 1 1 1 1 C4 bmse000289 3 2 1 142.821 1 1 1 1 C5 bmse000289 3 3 1 90.13 1 1 1 1 C13 bmse000289 3 4 1 86.108 1 1 1 1 C7 bmse000289 3 5 1 75.973 1 1 1 1 C10 bmse000289 3 6 1 75.003 1 1 1 1 C9 bmse000289 3 7 1 56.438 1 1 1 1 C6 bmse000289 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 bmse000289 _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 bmse000289 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 bmse000289 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000289 4 2 bmse000289 4 3 bmse000289 4 4 bmse000289 4 5 bmse000289 4 6 bmse000289 4 7 bmse000289 4 8 bmse000289 4 9 bmse000289 4 10 bmse000289 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.668 positive s bmse000289 4 2 1 142.821 positive ? bmse000289 4 3 1 90.13 positive ? bmse000289 4 4 1 86.108 positive ? bmse000289 4 5 1 75.973 positive ? bmse000289 4 6 1 75.003 positive ? bmse000289 4 7 1 56.438 positive ? bmse000289 4 8 1 36.203 negative ? bmse000289 4 9 1 33.118 negative ? bmse000289 4 10 1 30.461 negative ? bmse000289 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 1 155.668 1 1 1 1 C4 bmse000289 4 2 1 142.821 1 1 1 1 C5 bmse000289 4 3 1 90.13 1 1 1 1 C13 bmse000289 4 4 1 86.108 1 1 1 1 C7 bmse000289 4 5 1 75.973 1 1 1 1 C10 bmse000289 4 6 1 75.003 1 1 1 1 C9 bmse000289 4 7 1 56.438 1 1 1 1 C6 bmse000289 4 8 1 36.203 1 1 1 1 C3 bmse000289 4 9 1 33.118 1 1 1 1 C2 bmse000289 4 10 1 30.461 1 1 1 1 C1 bmse000289 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 bmse000289 _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 bmse000289 5 2 C 13 'Full C' 14089.4681225784 bmse000289 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 bmse000289 5 3 $software_3 bmse000289 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000289 5 2 bmse000289 5 3 bmse000289 5 4 bmse000289 5 5 bmse000289 5 6 bmse000289 5 7 bmse000289 5 8 bmse000289 5 9 bmse000289 5 10 bmse000289 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 8.245 1JCH bmse000289 5 1 2 155.596 1JCH bmse000289 5 2 1 8.352 1JCH bmse000289 5 2 2 142.717 1JCH bmse000289 5 3 1 6.078 1JCH bmse000289 5 3 2 90.06 1JCH bmse000289 5 4 1 4.337 1JCH bmse000289 5 4 2 86.021 1JCH bmse000289 5 5 1 4.86 1JCH bmse000289 5 5 2 75.838 1JCH bmse000289 5 6 1 4.427 1JCH bmse000289 5 6 2 74.903 1JCH bmse000289 5 7 1 3.805 1JCH bmse000289 5 7 2 56.35 1JCH bmse000289 5 8 1 3.01 1JCH bmse000289 5 8 2 36.11 1JCH bmse000289 5 9 1 2.108 1JCH bmse000289 5 9 2 33.038 1JCH bmse000289 5 10 1 2.686 1JCH bmse000289 5 10 2 30.378 1JCH bmse000289 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.245 1 1 1 1 ? 1 bmse000289 5 1 2 155.596 1 1 1 1 C4 1 bmse000289 5 2 1 8.352 1 1 1 1 ? 1 bmse000289 5 2 2 142.717 1 1 1 1 C5 1 bmse000289 5 3 1 6.078 1 1 1 1 H39 1 bmse000289 5 3 2 90.06 1 1 1 1 C13 1 bmse000289 5 4 1 4.337 1 1 1 1 H36 1 bmse000289 5 4 2 86.021 1 1 1 1 C7 1 bmse000289 5 5 1 4.86 1 1 1 1 H38 1 bmse000289 5 5 2 75.838 1 1 1 1 C10 1 bmse000289 5 6 1 4.427 1 1 1 1 ? 1 bmse000289 5 6 2 74.903 1 1 1 1 C9 1 bmse000289 5 7 1 3.805 1 1 1 1 H35 1 bmse000289 5 7 2 56.35 1 1 1 1 C6 1 bmse000289 5 8 1 3.01 1 1 1 1 H31 1 bmse000289 5 8 1 3.01 1 1 1 1 H32 1 bmse000289 5 8 2 36.11 1 1 1 1 C3 1 bmse000289 5 9 1 2.108 1 1 1 1 H29 1 bmse000289 5 9 1 2.108 1 1 1 1 H30 1 bmse000289 5 9 2 33.038 1 1 1 1 C2 1 bmse000289 5 10 1 2.686 1 1 1 1 H27 1 bmse000289 5 10 1 2.686 1 1 1 1 H28 1 bmse000289 5 10 2 30.378 1 1 1 1 C1 1 bmse000289 5 stop_ save_