data_bmse000071 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000071 _Entry.Title cAMP _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000071 _Entry.BMRB_internal_directory_name cAMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000071 2 Ian Lewis ? bmse000071 3 Gareth Westler ? bmse000071 4 Mark Anderson E. bmse000071 5 John Markley L. bmse000071 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 bmse000071 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000071 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000071 '1H chemical shifts' 5 bmse000071 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000071 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000071 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000071 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000071 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000071 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000071 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000071 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000071 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000071 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000071 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000071 12 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000071 13 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000071 14 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000071 15 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000071 16 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000071 17 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000071 18 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000071 19 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000071 20 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164917 to database loop' bmse000071 21 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000071 22 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000071 23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000071 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000071 _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. bmse000071 1 2 T. Barrett T. ? bmse000071 1 3 D. Benson D. A. bmse000071 1 4 S. Bryant S. H. bmse000071 1 5 K. Canese K. ? bmse000071 1 6 V. Chetvenin V. ? bmse000071 1 7 D. Church D. M. bmse000071 1 8 M. DiCuccio M. ? bmse000071 1 9 R. Edgar R. ? bmse000071 1 10 S. Federhen S. ? bmse000071 1 11 L. Geer L. Y. bmse000071 1 12 W. Helmberg W. ? bmse000071 1 13 Y. Kapustin Y. ? bmse000071 1 14 D. Kenton D. L. bmse000071 1 15 O. Khovayko O. ? bmse000071 1 16 D. Lipman D. J. bmse000071 1 17 T. Madden T. L. bmse000071 1 18 D. Maglott D. R. bmse000071 1 19 J. Ostell J. ? bmse000071 1 20 K. Pruitt K. D. bmse000071 1 21 G. Schuler G. D. bmse000071 1 22 L. Schriml L. M. bmse000071 1 23 E. Sequeira E. ? bmse000071 1 24 S. Sherry S. T. bmse000071 1 25 K. Sirotkin K. ? bmse000071 1 26 A. Souvorov A. ? bmse000071 1 27 G. Starchenko G. ? bmse000071 1 28 T. Suzek T. O. bmse000071 1 29 R. Tatusov R. ? bmse000071 1 30 T. Tatusova T. A. bmse000071 1 31 L. Bagner L. ? bmse000071 1 32 E. Yaschenko E. ? bmse000071 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000071 _Assembly.ID 1 _Assembly.Name 'cyclic AMP' _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 cAMP 1 $cAMP yes native no no bmse000071 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cAMP _Entity.Sf_category entity _Entity.Sf_framecode cAMP _Entity.Entry_ID bmse000071 _Entity.ID 1 _Entity.Name 'cyclic AMP' _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 bmse000071 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 bmse000071 _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 $cAMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000071 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 bmse000071 _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 $cAMP 'chemical synthesis' bmse000071 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 bmse000071 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'cyclic AMP' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N5 O6 P' _Chem_comp.Formula_weight 329.2059410000 _Chem_comp.Formula_mono_iso_wt_nat 329.052519654 _Chem_comp.Formula_mono_iso_wt_13C 339.086068032 _Chem_comp.Formula_mono_iso_wt_15N 334.03769412 _Chem_comp.Formula_mono_iso_wt_13C_15N 344.0712424978 _Chem_comp.Image_file_name bmse000071.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000071.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',5'-AMP synonym bmse000071 1 "Adenosine 3',5'-phosphate monohydrate" synonym bmse000071 1 "Adenosine 3',5'-cyclophosphate" synonym bmse000071 1 'Adenosine cyclic monophosphate' synonym bmse000071 1 "CYCLIC-3',5'-(HYDROGEN PHOSPHATE)ADENOSINE" synonym bmse000071 1 "3',5'-Cyclic AMP" synonym bmse000071 1 "Adenosine 3',5'-cyclic monophosphate" synonym bmse000071 1 'Cyclic adenylic acid' synonym bmse000071 1 "Adenosine, cyclic 3',5'-(hydrogen phosphate)" synonym bmse000071 1 cAMP synonym bmse000071 1 'Cyclic AMP' synonym bmse000071 1 "cyclic 3',5'-Adenylic acid" synonym bmse000071 1 "Adenosine 3',5'-phosphate" synonym bmse000071 1 "cyclic Adenosine 3',5'-monophosphate" synonym bmse000071 1 "cyclic 3',5'-AMP" synonym bmse000071 1 'cyclic AMP' synonym bmse000071 1 "Adenosine cyclic 3',5'-monophosphate" synonym bmse000071 1 "cyclic Adenosine 3',5'-phosphate" synonym bmse000071 1 "Adenosine 3',5'-monophosphate" synonym bmse000071 1 "Adenosine cyclic 3',5'-phosphate" synonym bmse000071 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/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 ; INCHI na na bmse000071 1 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHI ALATIS 3.003 bmse000071 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 ; (1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol ; IUPAC bmse000071 1 ; (1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol ; IUPAC_TRADITIONAL bmse000071 1 ; (1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol ; IUPAC_CAS bmse000071 1 ; (1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol ; IUPAC_OPENEYE bmse000071 1 ; (1R,6R,7R,8R)-8-(6-aminopurin-9-yl)-4-hydroxy-4-oxo-3,5,9-trioxa-3λ5-phosphabicyclo[4.3.0]nonan-7-ol ; IUPAC_SYSTEMATIC bmse000071 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O bmse000071 1 canonical C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O bmse000071 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 C2 C 8.6936 1.7255 1 bmse000071 1 C3 C 8.1555 -1.5303 2 bmse000071 1 C1 C 4.1760 -1.7255 3 bmse000071 1 C5 C 9.1060 -0.2315 4 bmse000071 1 C8 C 9.8503 0.4364 5 bmse000071 1 C9 C 8.1555 0.0792 6 bmse000071 1 C4 C 5.0421 -1.2255 7 bmse000071 1 C6 C 5.9883 0.0792 8 bmse000071 1 C7 C 5.0421 -0.2255 9 bmse000071 1 C10 C 6.5719 -0.7255 10 bmse000071 1 N11 N 10.8008 0.1257 11 bmse000071 1 N12 N 9.6441 1.4149 12 bmse000071 1 N13 N 7.9493 1.0577 13 bmse000071 1 N14 N 9.1017 -1.2255 14 bmse000071 1 N15 N 7.5719 -0.7255 15 bmse000071 1 O16 O 6.2989 1.0297 16 bmse000071 1 O17 O 2.3100 -0.2255 17 bmse000071 1 O18 O 2.8100 0.6405 18 bmse000071 1 O19 O 3.3100 -1.2255 19 bmse000071 1 O20 O 5.9883 -1.5303 20 bmse000071 1 O21 O 4.1760 0.2745 21 bmse000071 1 P22 P 3.3100 -0.2255 22 bmse000071 1 H25 H 8.5657 2.3322 23 bmse000071 1 H26 H 7.9629 -2.1196 24 bmse000071 1 H23 H 3.7775 -2.2005 25 bmse000071 1 H24 H 4.5746 -2.2005 26 bmse000071 1 H27 H 5.1267 -2.0210 27 bmse000071 1 H28 H 6.6008 0.1754 28 bmse000071 1 H29 H 5.1267 0.5700 29 bmse000071 1 H30 H 6.8536 -1.2778 30 bmse000071 1 H31 H 11.2623 0.5398 31 bmse000071 1 H32 H 10.9287 -0.4810 32 bmse000071 1 H33 H 5.8849 1.4912 33 bmse000071 1 H34 H 2.0000 -0.7625 34 bmse000071 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000071 1 C3 C2 BMRB bmse000071 1 C1 C3 BMRB bmse000071 1 C5 C4 BMRB bmse000071 1 C8 C5 BMRB bmse000071 1 C9 C6 BMRB bmse000071 1 C4 C7 BMRB bmse000071 1 C6 C8 BMRB bmse000071 1 C7 C9 BMRB bmse000071 1 C10 C10 BMRB bmse000071 1 N11 N11 BMRB bmse000071 1 N12 N12 BMRB bmse000071 1 N13 N13 BMRB bmse000071 1 N14 N14 BMRB bmse000071 1 N15 N15 BMRB bmse000071 1 O16 O16 BMRB bmse000071 1 O17 O17 BMRB bmse000071 1 O18 O18 BMRB bmse000071 1 O19 O19 BMRB bmse000071 1 O20 O20 BMRB bmse000071 1 O21 O21 BMRB bmse000071 1 P22 P22 BMRB bmse000071 1 H25 H23 BMRB bmse000071 1 H26 H24 BMRB bmse000071 1 H23 H25 BMRB bmse000071 1 H24 H26 BMRB bmse000071 1 H27 H27 BMRB bmse000071 1 H28 H28 BMRB bmse000071 1 H29 H29 BMRB bmse000071 1 H30 H30 BMRB bmse000071 1 H31 H31 BMRB bmse000071 1 H32 H32 BMRB bmse000071 1 H33 H33 BMRB bmse000071 1 H34 H34 BMRB bmse000071 1 C2 C2 ALATIS bmse000071 1 C3 C3 ALATIS bmse000071 1 C1 C1 ALATIS bmse000071 1 C5 C5 ALATIS bmse000071 1 C8 C8 ALATIS bmse000071 1 C9 C9 ALATIS bmse000071 1 C4 C4 ALATIS bmse000071 1 C6 C6 ALATIS bmse000071 1 C7 C7 ALATIS bmse000071 1 C10 C10 ALATIS bmse000071 1 N11 N11 ALATIS bmse000071 1 N12 N12 ALATIS bmse000071 1 N13 N13 ALATIS bmse000071 1 N14 N14 ALATIS bmse000071 1 N15 N15 ALATIS bmse000071 1 O16 O16 ALATIS bmse000071 1 O17 O17 ALATIS bmse000071 1 O18 O18 ALATIS bmse000071 1 O19 O19 ALATIS bmse000071 1 O20 O20 ALATIS bmse000071 1 O21 O21 ALATIS bmse000071 1 P22 P22 ALATIS bmse000071 1 H25 H25 ALATIS bmse000071 1 H26 H26 ALATIS bmse000071 1 H23 H23 ALATIS bmse000071 1 H24 H24 ALATIS bmse000071 1 H27 H27 ALATIS bmse000071 1 H28 H28 ALATIS bmse000071 1 H29 H29 ALATIS bmse000071 1 H30 H30 ALATIS bmse000071 1 H31 H31 ALATIS bmse000071 1 H32 H32 ALATIS bmse000071 1 H33 H33 ALATIS bmse000071 1 H34 H34 ALATIS bmse000071 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 DOUB C2 N12 bmse000071 1 2 covalent SING C2 N13 bmse000071 1 3 covalent SING C2 H25 bmse000071 1 4 covalent DOUB C3 N14 bmse000071 1 5 covalent SING C3 N15 bmse000071 1 6 covalent SING C3 H26 bmse000071 1 7 covalent SING C1 C4 bmse000071 1 8 covalent SING C1 O19 bmse000071 1 9 covalent SING C1 H23 bmse000071 1 10 covalent SING C1 H24 bmse000071 1 11 covalent DOUB C5 C8 bmse000071 1 12 covalent SING C5 C9 bmse000071 1 13 covalent SING C5 N14 bmse000071 1 14 covalent SING C8 N11 bmse000071 1 15 covalent SING C8 N12 bmse000071 1 16 covalent DOUB C9 N13 bmse000071 1 17 covalent SING C9 N15 bmse000071 1 18 covalent SING C4 C7 bmse000071 1 19 covalent SING C4 O20 bmse000071 1 20 covalent SING C4 H27 bmse000071 1 21 covalent SING C6 C7 bmse000071 1 22 covalent SING C6 C10 bmse000071 1 23 covalent SING C6 O16 bmse000071 1 24 covalent SING C6 H28 bmse000071 1 25 covalent SING C7 O21 bmse000071 1 26 covalent SING C7 H29 bmse000071 1 27 covalent SING C10 N15 bmse000071 1 28 covalent SING C10 O20 bmse000071 1 29 covalent SING C10 H30 bmse000071 1 30 covalent SING N11 H31 bmse000071 1 31 covalent SING N11 H32 bmse000071 1 32 covalent SING O16 H33 bmse000071 1 33 covalent SING O17 P22 bmse000071 1 34 covalent SING O17 H34 bmse000071 1 35 covalent DOUB O18 P22 bmse000071 1 36 covalent SING O19 P22 bmse000071 1 37 covalent SING O21 P22 bmse000071 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 85164917 sid 'cyclic AMP' 'matching entry' bmse000071 1 no PubChem 148964 sid 'cyclic AMP' 'matching entry' bmse000071 1 no PubChem 6076 cid 'cyclic AMP' 'matching entry' bmse000071 1 no PubChem 3854 sid 'cyclic AMP' 'matching entry' bmse000071 1 no KEGG C00575 'compound ID' 'cyclic AMP' 'matching entry' bmse000071 1 no 'CAS Registry' 11002-78-1 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1 no 'CAS Registry' 37839-81-9 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1 no 'CAS Registry' 60-92-4 'registry number' 'cyclic AMP' 'matching entry' bmse000071 1 no CHEBI 17489 ? 'cyclic AMP' 'matching entry' bmse000071 1 no 'Beilstein Handbook Reference' 4-26-00-03618 ? 'cyclic AMP' 'matching entry' bmse000071 1 no EINECS 200-492-9 ? 'cyclic AMP' 'matching entry' bmse000071 1 no CCRIS 4291 ? 'cyclic AMP' 'matching entry' bmse000071 1 no NSC 94017 ? 'cyclic AMP' 'matching entry' bmse000071 1 no PDB CMP 'Chemical Component' 'cyclic AMP' 'matching entry' bmse000071 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 bmse000071 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000071 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "3',5'-Cyclic AMP" 'natural abundance' 1 $cAMP Solute 100 mM Calzyme 'cyclic AMP, monosodium salt' 13-5-10 bmse000071 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000071 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000071 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000071 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000071 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 bmse000071 _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 bmse000071 1 temperature 298 K bmse000071 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000071 _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' bmse000071 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000071 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000071 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000071 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000071 2 Processing bmse000071 2 'Data analysis' bmse000071 2 'Peak picking' bmse000071 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000071 _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' bmse000071 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000071 3 'Peak picking' bmse000071 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000071 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000071 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000071 4 'Peak picking' bmse000071 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 bmse000071 _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 bmse000071 _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 bmse000071 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000071 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' bmse000071 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000071 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000071 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000071 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000071 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 bmse000071 _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 bmse000071 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000071 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 bmse000071 _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 bmse000071 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000071 1 3 '1D 13C' 1 $sample_1 bmse000071 1 4 '1D DEPT90' 1 $sample_1 bmse000071 1 5 '1D DEPT135' 1 $sample_1 bmse000071 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000071 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 bmse000071 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 C2 C 13 155.523 1 C1 'Theoretical calculations used for assignment' bmse000071 1 2 1 1 1 C3 C 13 142.343 1 C2 'Theoretical calculations used for assignment' bmse000071 1 3 1 1 1 C1 C 13 70.044 1 C3 ? bmse000071 1 4 1 1 1 C5 C 13 121.205 1 C4 'Theoretical calculations used for assignment' bmse000071 1 5 1 1 1 C10 C 13 94.215 1 C10 ? bmse000071 1 6 1 1 1 H25 H 1 8.137 1 H23 ? bmse000071 1 7 1 1 1 H26 H 1 8.168 1 H24 ? bmse000071 1 8 1 1 1 H23 H 1 4.451 1 H25 ? bmse000071 1 9 1 1 1 H24 H 1 4.451 1 H26 ? bmse000071 1 10 1 1 1 H30 H 1 6.11 1 H30 ? bmse000071 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 bmse000071 _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 bmse000071 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 1 $software_2 bmse000071 1 2 $software_4 bmse000071 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000071 1 2 bmse000071 1 3 bmse000071 1 4 bmse000071 1 5 bmse000071 1 6 bmse000071 1 7 bmse000071 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 8.168 s bmse000071 1 2 1 8.137 s bmse000071 1 3 1 6.11 s bmse000071 1 4 1 4.744 d bmse000071 1 5 1 4.727 s bmse000071 1 6 1 4.451 dm bmse000071 1 7 1 4.353 d bmse000071 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 8.168 1 1 1 H26 bmse000071 1 2 1 8.137 1 1 1 H25 bmse000071 1 3 1 6.11 1 1 1 H30 bmse000071 1 6 1 4.451 1 1 1 H23 bmse000071 1 6 1 4.451 1 1 1 H24 bmse000071 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000071 1 2 bmse000071 1 3 bmse000071 1 4 bmse000071 1 5 bmse000071 1 6 bmse000071 1 7 bmse000071 1 8 bmse000071 1 9 bmse000071 1 10 bmse000071 1 11 bmse000071 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 3.387 Height bmse000071 1 2 3.487 Height bmse000071 1 3 3.137 Height bmse000071 1 4 1.193 Height bmse000071 1 5 2.779 Height bmse000071 1 6 0.701 Height bmse000071 1 7 0.733 Height bmse000071 1 8 0.751 Height bmse000071 1 9 0.726 Height bmse000071 1 10 2.939 Height bmse000071 1 11 2.305 Height bmse000071 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 8.167 bmse000071 1 2 1 8.136 bmse000071 1 3 1 6.109 bmse000071 1 4 1 4.749 bmse000071 1 5 1 4.724 bmse000071 1 6 1 4.586 bmse000071 1 7 1 4.576 bmse000071 1 8 1 4.535 bmse000071 1 9 1 4.524 bmse000071 1 10 1 4.356 bmse000071 1 11 1 4.340 bmse000071 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 bmse000071 _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' 22123.8938053097 bmse000071 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 1 $software_2 bmse000071 2 2 $software_4 bmse000071 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000071 2 2 bmse000071 2 3 bmse000071 2 4 bmse000071 2 5 bmse000071 2 6 bmse000071 2 7 bmse000071 2 8 bmse000071 2 9 bmse000071 2 10 bmse000071 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 1 158.033 s bmse000071 2 2 1 155.523 ? bmse000071 2 3 1 150.772 ? bmse000071 2 4 1 142.343 ? bmse000071 2 5 1 121.205 ? bmse000071 2 6 1 94.215 ? bmse000071 2 7 1 80.002 d bmse000071 2 8 1 74.983 d bmse000071 2 9 1 74.486 d bmse000071 2 10 1 70.044 d bmse000071 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 2 1 155.523 1 1 1 C2 bmse000071 2 4 1 142.343 1 1 1 C3 bmse000071 2 5 1 121.205 1 1 1 C5 bmse000071 2 6 1 94.215 1 1 1 C10 bmse000071 2 10 1 70.044 1 1 1 C1 bmse000071 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000071 2 2 bmse000071 2 3 bmse000071 2 4 bmse000071 2 5 bmse000071 2 6 bmse000071 2 7 bmse000071 2 8 bmse000071 2 9 bmse000071 2 10 bmse000071 2 11 bmse000071 2 12 bmse000071 2 13 bmse000071 2 14 bmse000071 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 28.948 Height bmse000071 2 2 70.976 Height bmse000071 2 3 28.757 Height bmse000071 2 4 69.476 Height bmse000071 2 5 21.860 Height bmse000071 2 6 97.369 Height bmse000071 2 7 48.513 Height bmse000071 2 8 47.962 Height bmse000071 2 9 47.383 Height bmse000071 2 10 47.665 Height bmse000071 2 11 45.515 Height bmse000071 2 12 46.892 Height bmse000071 2 13 36.710 Height bmse000071 2 14 32.584 Height bmse000071 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 1 158.052 bmse000071 2 2 1 155.544 bmse000071 2 3 1 150.785 bmse000071 2 4 1 142.368 bmse000071 2 5 1 121.224 bmse000071 2 6 1 94.223 bmse000071 2 7 1 80.038 bmse000071 2 8 1 79.990 bmse000071 2 9 1 75.037 bmse000071 2 10 1 74.959 bmse000071 2 11 1 74.521 bmse000071 2 12 1 74.479 bmse000071 2 13 1 70.098 bmse000071 2 14 1 70.021 bmse000071 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 bmse000071 _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' 17123.2876712329 bmse000071 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 bmse000071 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000071 3 2 bmse000071 3 3 bmse000071 3 4 bmse000071 3 5 bmse000071 3 6 bmse000071 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 1 155.527 s bmse000071 3 2 1 142.351 ? bmse000071 3 3 1 94.214 ? bmse000071 3 4 1 79.999 d bmse000071 3 5 1 74.982 d bmse000071 3 6 1 74.488 d bmse000071 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 1 155.527 1 1 1 C2 bmse000071 3 2 1 142.351 1 1 1 C3 bmse000071 3 3 1 94.214 1 1 1 C10 bmse000071 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 bmse000071 _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' 17123.2876712329 bmse000071 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 bmse000071 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000071 4 2 bmse000071 4 3 bmse000071 4 4 bmse000071 4 5 bmse000071 4 6 bmse000071 4 7 bmse000071 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 1 155.532 positive s bmse000071 4 2 1 142.351 positive ? bmse000071 4 3 1 94.214 positive ? bmse000071 4 4 1 80.004 positive d bmse000071 4 5 1 74.977 positive d bmse000071 4 6 1 74.488 positive d bmse000071 4 7 1 70.053 negative d bmse000071 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 1 155.532 1 1 1 C2 bmse000071 4 2 1 142.351 1 1 1 C3 bmse000071 4 3 1 94.214 1 1 1 C10 bmse000071 4 7 1 70.053 1 1 1 C1 bmse000071 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 bmse000071 _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 bmse000071 5 2 C 13 'Full C' 11068.0686220255 bmse000071 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 bmse000071 5 3 $software_3 bmse000071 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000071 5 2 ? bmse000071 5 3 ? bmse000071 5 4 ? bmse000071 5 5 ? bmse000071 5 6 ? bmse000071 5 7 ? bmse000071 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 8.176 bmse000071 5 1 2 142.353 bmse000071 5 2 1 8.145 bmse000071 5 2 2 155.543 bmse000071 5 3 1 6.117 bmse000071 5 3 2 94.225 bmse000071 5 4 1 4.746 bmse000071 5 4 2 80.046 bmse000071 5 5 1 4.725 bmse000071 5 5 2 75.034 bmse000071 5 6 1 4.446 bmse000071 5 6 2 70.102 bmse000071 5 7 1 4.353 bmse000071 5 7 2 74.537 bmse000071 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 8.176 1 1 1 H26 bmse000071 5 1 2 142.353 1 1 1 C3 bmse000071 5 2 1 8.145 1 1 1 H25 bmse000071 5 2 2 155.543 1 1 1 C2 bmse000071 5 3 1 6.117 1 1 1 H30 bmse000071 5 3 2 94.225 1 1 1 C10 bmse000071 5 6 1 4.446 1 1 1 H23 bmse000071 5 6 1 4.446 1 1 1 H24 bmse000071 5 6 2 70.102 1 1 1 C1 bmse000071 5 stop_ save_