data_bmse000349 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000349 _Entry.Title Adenosine-3'-monophosphate _Entry.Version_type update _Entry.Submission_date 2008-01-08 _Entry.Accession_date 2008-01-08 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000349 _Entry.BMRB_internal_directory_name Adenosine_3_monophosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000349 2 Ian Lewis ? bmse000349 3 Francisca Jofre ? bmse000349 4 Mark Anderson E. bmse000349 5 John Markley L. bmse000349 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 bmse000349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000349 '1H chemical shifts' 8 bmse000349 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-01-08 2008-01-08 original BMRB 'Original spectra from MMC' bmse000349 2 . . 2008-01-22 2008-01-08 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000349 3 . . 2008-02-28 2008-01-08 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000349 4 . . 2008-03-19 2008-01-08 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000349 5 . . 2008-04-24 2008-01-08 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000349 6 . . 2008-07-09 2008-01-08 update BMRB 'fixed misplaced 2D coordinates' bmse000349 7 . . 2008-10-21 2008-01-08 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000349 8 . . 2008-10-21 2008-01-08 update BMRB 'Added assembly and entity information' bmse000349 9 . . 2008-10-28 2008-01-08 update BMRB 'added image and structure file paths' bmse000349 10 . . 2008-11-03 2008-01-08 update BMRB 'Altered tag names due to dictionary update' bmse000349 11 . . 2009-07-20 2008-01-08 update BMRB 'Updated the InChI string to match PubChem' bmse000349 12 . . 2010-11-10 2008-01-08 update BMRB 'Reset sweep widths to those found in parameter files' bmse000349 13 . . 2010-11-30 2008-01-08 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000349 14 . . 2010-12-01 2008-01-08 update BMRB 'Removed bad character from entity_label' bmse000349 15 . . 2011-01-31 2008-01-08 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000349 16 . . 2011-03-04 2008-01-08 update BMRB 'Fixed peak list ID issue' bmse000349 17 . . 2011-04-04 2008-01-08 update BMRB 'Added Provenance tag to chem_comp' bmse000349 18 . . 2011-04-11 2008-01-08 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000349 19 . . 2011-09-09 2008-01-08 update BMRB 'Brought up to date with latest Dictionary' bmse000349 20 . . 2011-09-21 2008-01-08 update BMRB 'Added base dir to data file path' bmse000349 21 . . 2011-12-14 2008-01-08 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000349 22 . . 2012-09-13 2008-01-08 update BMRB 'Added PubChem SID 85165147 to database loop' bmse000349 23 . . 2012-10-17 2008-01-08 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000349 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000349 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000349 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000349 _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. bmse000349 1 2 T. Barrett T. ? bmse000349 1 3 D. Benson D. A. bmse000349 1 4 S. Bryant S. H. bmse000349 1 5 K. Canese K. ? bmse000349 1 6 V. Chetvenin V. ? bmse000349 1 7 D. Church D. M. bmse000349 1 8 M. DiCuccio M. ? bmse000349 1 9 R. Edgar R. ? bmse000349 1 10 S. Federhen S. ? bmse000349 1 11 L. Geer L. Y. bmse000349 1 12 W. Helmberg W. ? bmse000349 1 13 Y. Kapustin Y. ? bmse000349 1 14 D. Kenton D. L. bmse000349 1 15 O. Khovayko O. ? bmse000349 1 16 D. Lipman D. J. bmse000349 1 17 T. Madden T. L. bmse000349 1 18 D. Maglott D. R. bmse000349 1 19 J. Ostell J. ? bmse000349 1 20 K. Pruitt K. D. bmse000349 1 21 G. Schuler G. D. bmse000349 1 22 L. Schriml L. M. bmse000349 1 23 E. Sequeira E. ? bmse000349 1 24 S. Sherry S. T. bmse000349 1 25 K. Sirotkin K. ? bmse000349 1 26 A. Souvorov A. ? bmse000349 1 27 G. Starchenko G. ? bmse000349 1 28 T. Suzek T. O. bmse000349 1 29 R. Tatusov R. ? bmse000349 1 30 T. Tatusova T. A. bmse000349 1 31 L. Bagner L. ? bmse000349 1 32 E. Yaschenko E. ? bmse000349 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000349 _Assembly.ID 1 _Assembly.Name Adenosine-3'-monophosphate _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 Adenosine-3'-monophosphate 1 $Adenosine_3_monophosphate yes native no no bmse000349 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Adenosine_3_monophosphate _Entity.Sf_category entity _Entity.Sf_framecode Adenosine_3_monophosphate _Entity.Entry_ID bmse000349 _Entity.ID 1 _Entity.Name Adenosine-3'-monophosphate _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 bmse000349 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 bmse000349 _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 $Adenosine_3_monophosphate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000349 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 bmse000349 _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 $Adenosine_3_monophosphate 'chemical synthesis' bmse000349 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 bmse000349 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Adenosine-3'-monophosphate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000349 _Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221221 _Chem_comp.Formula_mono_iso_wt_nat 347.0630843401 _Chem_comp.Formula_mono_iso_wt_13C 357.0966327181 _Chem_comp.Formula_mono_iso_wt_15N 352.0482588061 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841 _Chem_comp.Image_file_name bmse000349.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000349.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 3'-AMP synonym bmse000349 1 "3'-Adenosine monophosphate" synonym bmse000349 1 "AMP 3'-phosphate" synonym bmse000349 1 "Adenosine-3'-monophosphoric acid" synonym bmse000349 1 "adenosine 3'-monophosphate" synonym bmse000349 1 "Adenosine 3'-phosphate monohydrate" synonym bmse000349 1 "3'-Adenylic acid" synonym bmse000349 1 'Yeast adenylic acid' synonym bmse000349 1 Adenosine-3'-phosphate synonym bmse000349 1 'Synadenylic acid' synonym bmse000349 1 'synadenylic acid' synonym bmse000349 1 Adenosine-3'-monophosphate synonym bmse000349 1 "Adenosine 3'-phosphate" synonym bmse000349 1 "Adenosine 3'-monophosphate" synonym bmse000349 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/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000349 1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000349 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 '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate' PUBCHEM_IUPAC_NAME bmse000349 1 '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000349 1 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000349 1 ; [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse000349 1 '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000349 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)CO)OP(=O)(O)O)O bmse000349 1 isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O bmse000349 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 P23 P 5.3548 3.0224 1 bmse000349 1 O21 O 5.9405 0.0182 2 bmse000349 1 O22 O 4.6844 2.2805 3 bmse000349 1 O17 O 3.4025 0.5226 4 bmse000349 1 O16 O 7.6651 1.1963 5 bmse000349 1 O18 O 4.6128 3.6929 6 bmse000349 1 O19 O 6.0252 3.7644 7 bmse000349 1 O20 O 6.0968 2.3520 8 bmse000349 1 N15 N 4.6783 -1.2397 9 bmse000349 1 N14 N 4.6783 -2.8491 10 bmse000349 1 N13 N 2.8660 -1.0444 11 bmse000349 1 N12 N 2.0000 -2.5444 12 bmse000349 1 N11 N 2.8660 -4.0444 13 bmse000349 1 C7 C 4.9917 1.3289 14 bmse000349 1 C6 C 4.4025 0.5209 15 bmse000349 1 C10 C 4.9889 -0.2892 16 bmse000349 1 C4 C 5.9423 1.0182 17 bmse000349 1 C1 C 6.7523 1.6046 18 bmse000349 1 C9 C 3.7321 -1.5444 19 bmse000349 1 C3 C 5.2619 -2.0444 20 bmse000349 1 C5 C 3.7321 -2.5444 21 bmse000349 1 C8 C 2.8660 -3.0444 22 bmse000349 1 C2 C 2.0000 -1.5444 23 bmse000349 1 H30 H 5.4309 1.7665 24 bmse000349 1 H29 H 4.1201 -0.0311 25 bmse000349 1 H31 H 5.4266 -0.7283 26 bmse000349 1 H28 H 6.4942 0.7358 27 bmse000349 1 H24 H 7.0999 2.1180 28 bmse000349 1 H25 H 6.3070 2.0360 29 bmse000349 1 H35 H 3.0935 1.0601 30 bmse000349 1 H27 H 5.8819 -2.0444 31 bmse000349 1 H34 H 8.1673 1.5598 32 bmse000349 1 H26 H 1.4631 -1.2344 33 bmse000349 1 H36 H 4.0228 3.5023 34 bmse000349 1 H37 H 5.8346 4.3544 35 bmse000349 1 H32 H 2.3291 -4.3544 36 bmse000349 1 H33 H 3.4030 -4.3544 37 bmse000349 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P23 P1 BMRB bmse000349 1 O21 O2 BMRB bmse000349 1 O22 O3 BMRB bmse000349 1 O17 O4 BMRB bmse000349 1 O16 O5 BMRB bmse000349 1 O18 O6 BMRB bmse000349 1 O19 O7 BMRB bmse000349 1 O20 O8 BMRB bmse000349 1 N15 N9 BMRB bmse000349 1 N14 N10 BMRB bmse000349 1 N13 N11 BMRB bmse000349 1 N12 N12 BMRB bmse000349 1 N11 N13 BMRB bmse000349 1 C7 C14 BMRB bmse000349 1 C6 C15 BMRB bmse000349 1 C10 C16 BMRB bmse000349 1 C4 C17 BMRB bmse000349 1 C1 C18 BMRB bmse000349 1 C9 C19 BMRB bmse000349 1 C3 C20 BMRB bmse000349 1 C5 C21 BMRB bmse000349 1 C8 C22 BMRB bmse000349 1 C2 C23 BMRB bmse000349 1 H30 H24 BMRB bmse000349 1 H29 H25 BMRB bmse000349 1 H31 H26 BMRB bmse000349 1 H28 H27 BMRB bmse000349 1 H24 H28 BMRB bmse000349 1 H25 H29 BMRB bmse000349 1 H35 H30 BMRB bmse000349 1 H27 H31 BMRB bmse000349 1 H34 H32 BMRB bmse000349 1 H26 H33 BMRB bmse000349 1 H36 H34 BMRB bmse000349 1 H37 H35 BMRB bmse000349 1 H32 H36 BMRB bmse000349 1 H33 H37 BMRB bmse000349 1 P23 P23 ALATIS bmse000349 1 O21 O21 ALATIS bmse000349 1 O22 O22 ALATIS bmse000349 1 O17 O17 ALATIS bmse000349 1 O16 O16 ALATIS bmse000349 1 O18 O18 ALATIS bmse000349 1 O19 O19 ALATIS bmse000349 1 O20 O20 ALATIS bmse000349 1 N15 N15 ALATIS bmse000349 1 N14 N14 ALATIS bmse000349 1 N13 N13 ALATIS bmse000349 1 N12 N12 ALATIS bmse000349 1 N11 N11 ALATIS bmse000349 1 C7 C7 ALATIS bmse000349 1 C6 C6 ALATIS bmse000349 1 C10 C10 ALATIS bmse000349 1 C4 C4 ALATIS bmse000349 1 C1 C1 ALATIS bmse000349 1 C9 C9 ALATIS bmse000349 1 C3 C3 ALATIS bmse000349 1 C5 C5 ALATIS bmse000349 1 C8 C8 ALATIS bmse000349 1 C2 C2 ALATIS bmse000349 1 H30 H30 ALATIS bmse000349 1 H29 H29 ALATIS bmse000349 1 H31 H31 ALATIS bmse000349 1 H28 H28 ALATIS bmse000349 1 H24 H24 ALATIS bmse000349 1 H25 H25 ALATIS bmse000349 1 H35 H35 ALATIS bmse000349 1 H27 H27 ALATIS bmse000349 1 H34 H34 ALATIS bmse000349 1 H26 H26 ALATIS bmse000349 1 H36 H36 ALATIS bmse000349 1 H37 H37 ALATIS bmse000349 1 H32 H32 ALATIS bmse000349 1 H33 H33 ALATIS bmse000349 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 P23 O22 bmse000349 1 2 covalent SING P23 O18 bmse000349 1 3 covalent SING P23 O19 bmse000349 1 4 covalent DOUB P23 O20 bmse000349 1 5 covalent SING O21 C10 bmse000349 1 6 covalent SING O21 C4 bmse000349 1 7 covalent SING C7 O22 bmse000349 1 8 covalent SING C6 O17 bmse000349 1 9 covalent SING O17 H35 bmse000349 1 10 covalent SING O16 C1 bmse000349 1 11 covalent SING O16 H34 bmse000349 1 12 covalent SING O18 H36 bmse000349 1 13 covalent SING O19 H37 bmse000349 1 14 covalent SING C10 N15 bmse000349 1 15 covalent SING N15 C9 bmse000349 1 16 covalent SING N15 C3 bmse000349 1 17 covalent DOUB N14 C3 bmse000349 1 18 covalent SING N14 C5 bmse000349 1 19 covalent DOUB N13 C9 bmse000349 1 20 covalent SING N13 C2 bmse000349 1 21 covalent SING N12 C8 bmse000349 1 22 covalent DOUB N12 C2 bmse000349 1 23 covalent SING N11 C8 bmse000349 1 24 covalent SING N11 H32 bmse000349 1 25 covalent SING N11 H33 bmse000349 1 26 covalent SING C7 C6 bmse000349 1 27 covalent SING C7 C4 bmse000349 1 28 covalent SING C7 H30 bmse000349 1 29 covalent SING C6 C10 bmse000349 1 30 covalent SING C6 H29 bmse000349 1 31 covalent SING C10 H31 bmse000349 1 32 covalent SING C4 C1 bmse000349 1 33 covalent SING C4 H28 bmse000349 1 34 covalent SING C1 H24 bmse000349 1 35 covalent SING C1 H25 bmse000349 1 36 covalent SING C9 C5 bmse000349 1 37 covalent SING C3 H27 bmse000349 1 38 covalent DOUB C5 C8 bmse000349 1 39 covalent SING C2 H26 bmse000349 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 85165147 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 41211 cid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 671194 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 34706876 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 11533209 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 4566 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PubChem 24891429 sid Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no 'CAS Registry' 84-21-9 'registry number' Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no Sigma-Aldrich A9272_SIGMA ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no ChEBI CHEBI:28931 ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no ChemIDplus 000084219 ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no ChemSpider 37610 ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no EINECS 201-521-8 ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no KEGG C01367 'compound ID' Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no 'Beilstein Handbook Reference' 4-26-00-03607 ? Adenosine-3'-monophosphate 'matching entry' bmse000349 1 no PDB 3AM 'Chemical Component' Adenosine-3'-monophosphate 'matching entry' bmse000349 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 bmse000349 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000349 _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 Adenosine-3'-monophosphate 'natural abundance' 1 $Adenosine_3_monophosphate Solute Saturated mM sigma Adenosine-3'-monophosphate bmse000349 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000349 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000349 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000349 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000349 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 bmse000349 _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 bmse000349 1 temperature 298 K bmse000349 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000349 _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' bmse000349 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000349 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000349 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000349 2 Processing bmse000349 2 'Data analysis' bmse000349 2 'Peak picking' bmse000349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000349 _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' bmse000349 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000349 3 'Peak picking' bmse000349 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000349 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000349 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000349 4 'Peak picking' bmse000349 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000349 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000349 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' bmse000349 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000349 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000349 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000349 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 bmse000349 _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 bmse000349 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000349 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 bmse000349 _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 bmse000349 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000349 1 3 '1D 13C' 1 $sample_1 bmse000349 1 4 '1D DEPT90' 1 $sample_1 bmse000349 1 5 '1D DEPT135' 1 $sample_1 bmse000349 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000349 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000349 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 bmse000349 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 C7 C 13 76.368 4 C14 bmse000349 1 2 1 1 1 C6 C 13 75.945 4 C15 bmse000349 1 3 1 1 1 C10 C 13 91.13 1 C16 bmse000349 1 4 1 1 1 C4 C 13 88.223 1 C17 bmse000349 1 5 1 1 1 C1 C 13 64.246 1 C18 bmse000349 1 6 1 1 1 C9 C 13 151.323 1 C19 bmse000349 1 7 1 1 1 C3 C 13 143.43 1 C20 bmse000349 1 8 1 1 1 C5 C 13 121.913 1 C21 bmse000349 1 9 1 1 1 C8 C 13 158.453 1 C22 bmse000349 1 10 1 1 1 C2 C 13 155.327 1 C23 bmse000349 1 11 1 1 1 H30 H 1 4.712 4 H24 bmse000349 1 12 1 1 1 H29 H 1 4.712 4 H25 bmse000349 1 13 1 1 1 H31 H 1 6.098 1 H26 bmse000349 1 14 1 1 1 H28 H 1 4.432 1 H27 bmse000349 1 15 1 1 1 H24 H 1 3.897 2 H28 bmse000349 1 16 1 1 1 H25 H 1 3.897 2 H29 bmse000349 1 17 1 1 1 H27 H 1 8.355 1 H31 bmse000349 1 18 1 1 1 H26 H 1 8.22 1 H33 bmse000349 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000349 1 1 2 bmse000349 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 bmse000349 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000349 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 bmse000349 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000349 1 2 bmse000349 1 3 bmse000349 1 4 bmse000349 1 5 bmse000349 1 6 bmse000349 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000349 1 2 0.5 integration bmse000349 1 3 1 integration bmse000349 1 4 2.6 integration bmse000349 1 5 1 integration bmse000349 1 6 2.7 integration bmse000349 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 8.355 s bmse000349 1 2 1 8.22 s bmse000349 1 3 1 6.098 d bmse000349 1 4 1 4.712 m bmse000349 1 5 1 4.432 d bmse000349 1 6 1 3.897 s bmse000349 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.355 1 1 1 H27 bmse000349 1 2 1 8.22 1 1 1 H26 bmse000349 1 3 1 6.098 1 1 1 H31 bmse000349 1 4 1 4.712 1 1 1 H30 bmse000349 1 4 1 4.712 1 1 1 H29 bmse000349 1 5 1 4.432 1 1 1 H28 bmse000349 1 6 1 3.897 1 1 1 H24 bmse000349 1 6 1 3.897 1 1 1 H25 bmse000349 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000349 1 2 bmse000349 1 3 bmse000349 1 4 bmse000349 1 5 bmse000349 1 6 bmse000349 1 7 bmse000349 1 8 bmse000349 1 9 bmse000349 1 10 bmse000349 1 11 bmse000349 1 12 bmse000349 1 13 bmse000349 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 1 100.343 Height bmse000349 1 2 53.016 Height bmse000349 1 3 48.428 Height bmse000349 1 4 49.670 Height bmse000349 1 5 15.571 Height bmse000349 1 6 16.726 Height bmse000349 1 7 20.837 Height bmse000349 1 8 17.796 Height bmse000349 1 9 14.390 Height bmse000349 1 10 39.207 Height bmse000349 1 11 40.053 Height bmse000349 1 12 96.218 Height bmse000349 1 13 67.822 Height bmse000349 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 8.355 bmse000349 1 2 1 8.221 bmse000349 1 3 1 6.105 bmse000349 1 4 1 6.092 bmse000349 1 5 1 4.727 bmse000349 1 6 1 4.722 bmse000349 1 7 1 4.712 bmse000349 1 8 1 4.706 bmse000349 1 9 1 4.695 bmse000349 1 10 1 4.435 bmse000349 1 11 1 4.429 bmse000349 1 12 1 3.896 bmse000349 1 13 1 3.891 bmse000349 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 bmse000349 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000349 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 bmse000349 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000349 2 2 bmse000349 2 3 bmse000349 2 4 bmse000349 2 5 bmse000349 2 6 bmse000349 2 7 bmse000349 2 8 bmse000349 2 9 bmse000349 2 10 bmse000349 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 1 158.453 s bmse000349 2 2 1 155.327 s bmse000349 2 3 1 151.323 s bmse000349 2 4 1 143.43 d bmse000349 2 5 1 121.913 s bmse000349 2 6 1 91.13 s bmse000349 2 7 1 88.223 d bmse000349 2 8 1 76.368 d bmse000349 2 9 1 75.945 d bmse000349 2 10 1 64.246 s bmse000349 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 158.453 1 1 1 C8 bmse000349 2 2 1 155.327 1 1 1 C2 bmse000349 2 3 1 151.323 1 1 1 C9 bmse000349 2 4 1 143.43 1 1 1 C3 bmse000349 2 5 1 121.913 1 1 1 C5 bmse000349 2 6 1 91.13 1 1 1 C10 bmse000349 2 7 1 88.223 1 1 1 C4 bmse000349 2 8 1 76.368 1 1 1 C7 bmse000349 2 8 1 76.368 1 1 1 C6 bmse000349 2 9 1 75.945 1 1 1 C7 bmse000349 2 9 1 75.945 1 1 1 C6 bmse000349 2 10 1 64.246 1 1 1 C1 bmse000349 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000349 2 2 bmse000349 2 3 bmse000349 2 4 bmse000349 2 5 bmse000349 2 6 bmse000349 2 7 bmse000349 2 8 bmse000349 2 9 bmse000349 2 10 bmse000349 2 11 bmse000349 2 12 bmse000349 2 13 bmse000349 2 14 bmse000349 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 28.919 Height bmse000349 2 2 69.162 Height bmse000349 2 3 25.787 Height bmse000349 2 4 55.297 Height bmse000349 2 5 50.650 Height bmse000349 2 6 25.280 Height bmse000349 2 7 90.182 Height bmse000349 2 8 41.839 Height bmse000349 2 9 48.976 Height bmse000349 2 10 54.043 Height bmse000349 2 11 57.423 Height bmse000349 2 12 58.211 Height bmse000349 2 13 56.714 Height bmse000349 2 14 65.065 Height bmse000349 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 1 158.464 bmse000349 2 2 1 155.338 bmse000349 2 3 1 151.333 bmse000349 2 4 1 143.451 bmse000349 2 5 1 143.437 bmse000349 2 6 1 121.930 bmse000349 2 7 1 91.149 bmse000349 2 8 1 88.259 bmse000349 2 9 1 88.218 bmse000349 2 10 1 76.395 bmse000349 2 11 1 76.375 bmse000349 2 12 1 75.984 bmse000349 2 13 1 75.949 bmse000349 2 14 1 64.264 bmse000349 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 bmse000349 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000349 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 bmse000349 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000349 3 2 bmse000349 3 3 bmse000349 3 4 bmse000349 3 5 bmse000349 3 6 bmse000349 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 1 155.311 s bmse000349 3 2 1 143.413 s bmse000349 3 3 1 91.119 s bmse000349 3 4 1 88.21 s bmse000349 3 5 1 76.354 s bmse000349 3 6 1 75.939 s bmse000349 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.311 1 1 1 C2 bmse000349 3 2 1 143.413 1 1 1 C3 bmse000349 3 3 1 91.119 1 1 1 C10 bmse000349 3 4 1 88.21 1 1 1 C4 bmse000349 3 5 1 76.354 1 1 1 C7 bmse000349 3 5 1 76.354 1 1 1 C6 bmse000349 3 6 1 75.939 1 1 1 C7 bmse000349 3 6 1 75.939 1 1 1 C6 bmse000349 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 bmse000349 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000349 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 bmse000349 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000349 4 2 bmse000349 4 3 bmse000349 4 4 bmse000349 4 5 bmse000349 4 6 bmse000349 4 7 bmse000349 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 1 155.311 positive s bmse000349 4 2 1 143.413 positive s bmse000349 4 3 1 91.119 positive s bmse000349 4 4 1 88.21 positive s bmse000349 4 5 1 76.354 positive s bmse000349 4 6 1 75.939 positive s bmse000349 4 7 1 64.231 negative s bmse000349 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 155.311 1 1 1 C2 bmse000349 4 2 1 143.413 1 1 1 C3 bmse000349 4 3 1 91.119 1 1 1 C10 bmse000349 4 4 1 88.21 1 1 1 C4 bmse000349 4 5 1 76.354 1 1 1 C7 bmse000349 4 5 1 76.354 1 1 1 C6 bmse000349 4 6 1 75.939 1 1 1 C7 bmse000349 4 6 1 75.939 1 1 1 C6 bmse000349 4 7 1 64.231 1 1 1 C1 bmse000349 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000349 5 2 C 13 'Full C' 22434.0998317442 bmse000349 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 bmse000349 5 3 $software_3 bmse000349 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000349 5 2 bmse000349 5 3 bmse000349 5 4 bmse000349 5 5 bmse000349 5 6 bmse000349 5 7 bmse000349 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.253 bmse000349 5 1 2 155.225 bmse000349 5 2 1 8.383 bmse000349 5 2 2 143.362 bmse000349 5 3 1 6.127 bmse000349 5 3 2 91.033 bmse000349 5 4 1 4.458 bmse000349 5 4 2 87.899 bmse000349 5 5 1 4.838 bmse000349 5 5 2 75.96 bmse000349 5 6 1 4.74 bmse000349 5 6 2 75.712 bmse000349 5 7 1 3.924 bmse000349 5 7 2 63.876 bmse000349 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.253 1 1 1 H26 bmse000349 5 1 2 155.225 1 1 1 C2 bmse000349 5 2 1 8.383 1 1 1 H27 bmse000349 5 2 2 143.362 1 1 1 C3 bmse000349 5 3 1 6.127 1 1 1 H31 bmse000349 5 3 2 91.033 1 1 1 C10 bmse000349 5 4 1 4.458 1 1 1 H28 bmse000349 5 4 2 87.899 1 1 1 C4 bmse000349 5 5 1 4.838 1 1 1 H30 bmse000349 5 5 1 4.838 1 1 1 H29 bmse000349 5 5 2 75.96 1 1 1 C7 bmse000349 5 5 2 75.96 1 1 1 C6 bmse000349 5 6 1 4.74 1 1 1 H30 bmse000349 5 6 1 4.74 1 1 1 H29 bmse000349 5 6 2 75.712 1 1 1 C7 bmse000349 5 6 2 75.712 1 1 1 C6 bmse000349 5 7 1 3.924 1 1 1 H24 bmse000349 5 7 1 3.924 1 1 1 H25 bmse000349 5 7 2 63.876 1 1 1 C1 bmse000349 5 stop_ save_