data_bmse000005 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000005 _Entry.Title AMP _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-02-27 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000005 _Entry.BMRB_internal_directory_name AMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000005 2 Mark Anderson M. E. bmse000005 3 John Markley J. L. bmse000005 4 Melanie Ulrich M. E. bmse000005 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 bmse000005 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000005 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000005 '1H chemical shifts' 7 bmse000005 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000005 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000005 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000005 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000005 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000005 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000005 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000005 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000005 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000005 10 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000005 11 . . 2010-11-15 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000005 12 . . 2010-11-15 2006-02-23 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000005 13 . . 2010-11-30 2006-02-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000005 14 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000005 15 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000005 16 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000005 17 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000005 18 . . 2011-05-18 2006-02-23 update BMRB 'Removed previous peak lists' bmse000005 19 . . 2011-05-18 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000005 20 . . 2011-05-20 2006-02-23 update BMRB 'Removed previous peak lists' bmse000005 21 . . 2011-05-20 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000005 22 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000005 23 . . 2011-09-14 2006-02-23 update BMRB 'Removed previous peak lists' bmse000005 24 . . 2011-09-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000005 25 . . 2011-12-07 2006-02-23 update Author 'removed previous spectral peaks' bmse000005 26 . . 2011-12-07 2006-02-23 update Author 'Assignments by na ?' bmse000005 27 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000005 28 . . 2012-07-17 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000005 29 . . 2012-07-17 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000005 30 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000005 31 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164859 to database loop' bmse000005 32 . . 2012-09-17 2006-02-23 update BMRB 'Fixed bad reference concentrations' bmse000005 33 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000005 34 . . 2013-02-27 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000005 35 . . 2013-02-27 2006-02-23 update BMRB 'Adding transitions for alternative pH' bmse000005 36 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000005 37 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000005 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000005 _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. bmse000005 1 2 T. Barrett T. ? bmse000005 1 3 D. Benson D. A. bmse000005 1 4 S. Bryant S. H. bmse000005 1 5 K. Canese K. ? bmse000005 1 6 V. Chetvenin V. ? bmse000005 1 7 D. Church D. M. bmse000005 1 8 M. DiCuccio M. ? bmse000005 1 9 R. Edgar R. ? bmse000005 1 10 S. Federhen S. ? bmse000005 1 11 L. Geer L. Y. bmse000005 1 12 W. Helmberg W. ? bmse000005 1 13 Y. Kapustin Y. ? bmse000005 1 14 D. Kenton D. L. bmse000005 1 15 O. Khovayko O. ? bmse000005 1 16 D. Lipman D. J. bmse000005 1 17 T. Madden T. L. bmse000005 1 18 D. Maglott D. R. bmse000005 1 19 J. Ostell J. ? bmse000005 1 20 K. Pruitt K. D. bmse000005 1 21 G. Schuler G. D. bmse000005 1 22 L. Schriml L. M. bmse000005 1 23 E. Sequeira E. ? bmse000005 1 24 S. Sherry S. T. bmse000005 1 25 K. Sirotkin K. ? bmse000005 1 26 A. Souvorov A. ? bmse000005 1 27 G. Starchenko G. ? bmse000005 1 28 T. Suzek T. O. bmse000005 1 29 R. Tatusov R. ? bmse000005 1 30 T. Tatusova T. A. bmse000005 1 31 L. Bagner L. ? bmse000005 1 32 E. Yaschenko E. ? bmse000005 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000005 _Assembly.ID 1 _Assembly.Name 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 AMP 1 $AMP yes native no no bmse000005 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AMP _Entity.Sf_category entity _Entity.Sf_framecode AMP _Entity.Entry_ID bmse000005 _Entity.ID 1 _Entity.Name 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 bmse000005 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 bmse000005 _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 $AMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000005 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 bmse000005 _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 $AMP 'chemical synthesis' bmse000005 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 bmse000005 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name AMP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(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 347.2212210000 _Chem_comp.Formula_mono_iso_wt_nat 347.06308434 _Chem_comp.Formula_mono_iso_wt_13C 357.096632718 _Chem_comp.Formula_mono_iso_wt_15N 352.048258806 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841 _Chem_comp.Image_file_name bmse000005.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000005.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 'Adenosine-5-monophosphoric acid' synonym bmse000005 1 "Adenosine 5'-phosphate" synonym bmse000005 1 Myoston synonym bmse000005 1 'AMP (nucleotide)' synonym bmse000005 1 'Adenosine, mono(dihydrogen phosphate) (ester)' synonym bmse000005 1 5'-AMP synonym bmse000005 1 "5'-Adenylic acid" synonym bmse000005 1 Phosphaden synonym bmse000005 1 A5MP synonym bmse000005 1 'Adenosine phosphate' synonym bmse000005 1 "ADENOSINE 5'-PHOSPHATE" synonym bmse000005 1 Monophosphadenine synonym bmse000005 1 Muskeladenylsaeure synonym bmse000005 1 'Muscle adenylic acid' synonym bmse000005 1 Adenylate synonym bmse000005 1 'Vitamin B8' synonym bmse000005 1 Lycedan synonym bmse000005 1 "Phosphate d'adenosine [INN-French]" synonym bmse000005 1 'Ergadenylic acid' synonym bmse000005 1 "Adenosine 5'-monophosphoric acid" synonym bmse000005 1 Adenovite synonym bmse000005 1 'Adenosine monophosphate' synonym bmse000005 1 'Adenylic acid (VAN)' synonym bmse000005 1 'Fosfato de adenosina [INN-Spanish]' synonym bmse000005 1 Phosaden synonym bmse000005 1 AMP synonym bmse000005 1 'Adenosini phosphas [INN-Latin]' synonym bmse000005 1 "5'-Adenosine monophosphate" synonym bmse000005 1 Cardiomone synonym bmse000005 1 "Adenosine 5'-(dihydrogen phosphate)" synonym bmse000005 1 'Adenosine phosphate [USAN:BAN:INN]' synonym bmse000005 1 "Adenosine 5'-phosphoric acid" synonym bmse000005 1 My-B-Den synonym bmse000005 1 'AMP (VAN)' synonym bmse000005 1 'Adenylic acid' synonym bmse000005 1 Phosphentaside synonym bmse000005 1 Muskeladenosin-phosphorsaeure synonym bmse000005 1 "Adenosine 5'-monophosphate" synonym bmse000005 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)10-7(17)6(16)4(22-10)1-21-23(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 bmse000005 1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(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 bmse000005 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000005 1 '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000005 1 '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000005 1 '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000005 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O bmse000005 1 canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O bmse000005 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 2.0000 -0.7375 1 bmse000005 1 C3 C 5.2619 -1.2375 2 bmse000005 1 C1 C 6.7523 2.4116 3 bmse000005 1 C5 C 3.7321 -1.7375 4 bmse000005 1 C8 C 2.8660 -2.2375 5 bmse000005 1 C9 C 3.7321 -0.7375 6 bmse000005 1 C4 C 5.9423 1.8252 7 bmse000005 1 C6 C 4.9917 2.1358 8 bmse000005 1 C7 C 4.4025 1.3278 9 bmse000005 1 C10 C 4.9889 0.5178 10 bmse000005 1 N11 N 2.8660 -3.2375 11 bmse000005 1 N12 N 2.0000 -1.7375 12 bmse000005 1 N13 N 2.8660 -0.2375 13 bmse000005 1 N14 N 4.6783 -2.0422 14 bmse000005 1 N15 N 4.6783 -0.4327 15 bmse000005 1 O16 O 4.6844 3.0874 16 bmse000005 1 O17 O 3.4025 1.3296 17 bmse000005 1 O18 O 9.2852 3.1760 18 bmse000005 1 O19 O 9.0615 1.7796 19 bmse000005 1 O20 O 7.8888 3.3997 20 bmse000005 1 O22 O 5.9405 0.8252 21 bmse000005 1 O21 O 7.6651 2.0032 22 bmse000005 1 P23 P 8.4752 2.5896 23 bmse000005 1 H26 H 1.4631 -0.4275 24 bmse000005 1 H27 H 5.8819 -1.2375 25 bmse000005 1 H24 H 7.0999 2.9250 26 bmse000005 1 H25 H 6.3070 2.8430 27 bmse000005 1 H28 H 6.4942 1.5427 28 bmse000005 1 H29 H 5.4309 2.5735 29 bmse000005 1 H30 H 4.1220 1.8807 30 bmse000005 1 H31 H 5.4266 0.0786 31 bmse000005 1 H32 H 2.3291 -3.5475 32 bmse000005 1 H33 H 3.4030 -3.5475 33 bmse000005 1 H34 H 5.1000 3.5475 34 bmse000005 1 H35 H 3.0935 1.8670 35 bmse000005 1 H36 H 9.8512 2.9228 36 bmse000005 1 H37 H 8.8084 1.2136 37 bmse000005 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 bmse000005 1 C3 C2 BMRB bmse000005 1 C1 C3 BMRB bmse000005 1 C5 C4 BMRB bmse000005 1 C8 C5 BMRB bmse000005 1 C9 C6 BMRB bmse000005 1 C4 C7 BMRB bmse000005 1 C6 C8 BMRB bmse000005 1 C7 C9 BMRB bmse000005 1 C10 C10 BMRB bmse000005 1 N11 N11 BMRB bmse000005 1 N12 N12 BMRB bmse000005 1 N13 N13 BMRB bmse000005 1 N14 N14 BMRB bmse000005 1 N15 N15 BMRB bmse000005 1 O16 O16 BMRB bmse000005 1 O17 O17 BMRB bmse000005 1 O18 O18 BMRB bmse000005 1 O19 O19 BMRB bmse000005 1 O20 O20 BMRB bmse000005 1 O22 O21 BMRB bmse000005 1 O21 O22 BMRB bmse000005 1 P23 P23 BMRB bmse000005 1 H26 H24 BMRB bmse000005 1 H27 H25 BMRB bmse000005 1 H24 H26 BMRB bmse000005 1 H25 H27 BMRB bmse000005 1 H28 H28 BMRB bmse000005 1 H29 H29 BMRB bmse000005 1 H30 H30 BMRB bmse000005 1 H31 H31 BMRB bmse000005 1 H32 H32 BMRB bmse000005 1 H33 H33 BMRB bmse000005 1 H34 H34 BMRB bmse000005 1 H35 H35 BMRB bmse000005 1 H36 H36 BMRB bmse000005 1 H37 H37 BMRB bmse000005 1 C2 C2 ALATIS bmse000005 1 C3 C3 ALATIS bmse000005 1 C1 C1 ALATIS bmse000005 1 C5 C5 ALATIS bmse000005 1 C8 C8 ALATIS bmse000005 1 C9 C9 ALATIS bmse000005 1 C4 C4 ALATIS bmse000005 1 C6 C6 ALATIS bmse000005 1 C7 C7 ALATIS bmse000005 1 C10 C10 ALATIS bmse000005 1 N11 N11 ALATIS bmse000005 1 N12 N12 ALATIS bmse000005 1 N13 N13 ALATIS bmse000005 1 N14 N14 ALATIS bmse000005 1 N15 N15 ALATIS bmse000005 1 O16 O16 ALATIS bmse000005 1 O17 O17 ALATIS bmse000005 1 O18 O18 ALATIS bmse000005 1 O19 O19 ALATIS bmse000005 1 O20 O20 ALATIS bmse000005 1 O22 O22 ALATIS bmse000005 1 O21 O21 ALATIS bmse000005 1 P23 P23 ALATIS bmse000005 1 H26 H26 ALATIS bmse000005 1 H27 H27 ALATIS bmse000005 1 H24 H24 ALATIS bmse000005 1 H25 H25 ALATIS bmse000005 1 H28 H28 ALATIS bmse000005 1 H29 H29 ALATIS bmse000005 1 H30 H30 ALATIS bmse000005 1 H31 H31 ALATIS bmse000005 1 H32 H32 ALATIS bmse000005 1 H33 H33 ALATIS bmse000005 1 H34 H34 ALATIS bmse000005 1 H35 H35 ALATIS bmse000005 1 H36 H36 ALATIS bmse000005 1 H37 H37 ALATIS bmse000005 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 bmse000005 1 2 covalent SING C2 N13 bmse000005 1 3 covalent SING C2 H26 bmse000005 1 4 covalent DOUB C3 N14 bmse000005 1 5 covalent SING C3 N15 bmse000005 1 6 covalent SING C3 H27 bmse000005 1 7 covalent SING C4 C1 bmse000005 1 8 covalent SING C1 O21 bmse000005 1 9 covalent SING C1 H24 bmse000005 1 10 covalent SING C1 H25 bmse000005 1 11 covalent DOUB C5 C8 bmse000005 1 12 covalent SING C5 C9 bmse000005 1 13 covalent SING C5 N14 bmse000005 1 14 covalent SING C8 N11 bmse000005 1 15 covalent SING C8 N12 bmse000005 1 16 covalent DOUB C9 N13 bmse000005 1 17 covalent SING C9 N15 bmse000005 1 18 covalent SING C4 C6 bmse000005 1 19 covalent SING C4 O22 bmse000005 1 20 covalent SING C4 H28 bmse000005 1 21 covalent SING C6 C7 bmse000005 1 22 covalent SING C6 O16 bmse000005 1 23 covalent SING C6 H29 bmse000005 1 24 covalent SING C7 C10 bmse000005 1 25 covalent SING C7 O17 bmse000005 1 26 covalent SING C7 H30 bmse000005 1 27 covalent SING C10 N15 bmse000005 1 28 covalent SING C10 O22 bmse000005 1 29 covalent SING C10 H31 bmse000005 1 30 covalent SING N11 H32 bmse000005 1 31 covalent SING N11 H33 bmse000005 1 32 covalent SING O16 H34 bmse000005 1 33 covalent SING O17 H35 bmse000005 1 34 covalent SING O18 P23 bmse000005 1 35 covalent SING O18 H36 bmse000005 1 36 covalent SING O19 P23 bmse000005 1 37 covalent SING O19 H37 bmse000005 1 38 covalent DOUB O20 P23 bmse000005 1 39 covalent SING O21 P23 bmse000005 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 85164859 sid AMP 'matching entry' bmse000005 1 no PubChem 148970 sid AMP 'matching entry' bmse000005 1 no PubChem 6083 cid AMP 'matching entry' bmse000005 1 no PubChem 3322 sid AMP 'matching entry' bmse000005 1 no KEGG C00020 'compound ID' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 162756-82-3 'registry number' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 47286-65-7 'registry number' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 47287-97-8 'registry number' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 53624-78-5 'registry number' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 61-19-8 'registry number' AMP 'matching entry' bmse000005 1 no 'CAS Registry' 67583-85-1 'registry number' AMP 'matching entry' bmse000005 1 no CHEBI 16027 ? AMP 'matching entry' bmse000005 1 no 'Beilstein Handbook Reference' 4-26-00-03615 ? AMP 'matching entry' bmse000005 1 no EINECS 200-500-0 ? AMP 'matching entry' bmse000005 1 no NSC 20264 ? AMP 'matching entry' bmse000005 1 no HSDB 3281 ? AMP 'matching entry' bmse000005 1 no PDB A 'Chemical Component' AMP 'matching entry' bmse000005 1 no PDB AMP 'Chemical Component' AMP 'matching entry' bmse000005 1 no PDB AP7 'Chemical Component' AMP 'matching entry' bmse000005 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 bmse000005 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000005 _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 AMP 'natural abundance' 1 $AMP Solute 100 mM sigma/aldrich "Adenosine 5'-monophosphate disodium salt" bmse000005 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000005 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000005 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000005 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000005 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000005 _Sample.ID 2 _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 AMP 'natural abundance' 1 $AMP Solute 0.5 mM sigma/aldrich "Adenosine 5'-monophosphate disodium salt" bmse000005 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000005 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000005 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000005 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000005 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000005 _Sample.ID 3 _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 AMP 'natural abundance' 1 $AMP Solute 2.0 mM sigma/aldrich "Adenosine 5'-monophosphate disodium salt" bmse000005 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000005 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000005 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000005 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000005 3 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 bmse000005 _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 bmse000005 1 temperature 298 K bmse000005 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000005 _Sample_condition_list.ID 2 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 6.14 pH bmse000005 2 temperature 298 K bmse000005 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000005 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000005 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000005 1 Processing bmse000005 1 'Data analysis' bmse000005 1 'Peak picking' bmse000005 1 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 bmse000005 _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 bmse000005 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000005 1 12 '1D 1H' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 13 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 14 '1D 13C' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 15 '1D DEPT90' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 16 '1D DEPT135' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 17 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 18 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 19 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 1 20 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000005 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000005 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000005 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000005 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000005 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000005 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000005 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000005 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000005 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000005 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000005 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000005 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000005 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000005 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000005 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000005 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000005 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000005 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000005 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000005 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000005 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000005 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000005 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000005 1 11 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000005 1 11 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000005 1 12 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 12 00.png image/png nmr/set04/spectra/1H 'Spectral image' bmse000005 1 12 01.png image/png nmr/set04/spectra/1H 'Spectral image' bmse000005 1 13 2 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 13 00.png image/png nmr/set04/spectra/HH_TOCSY 'Spectral image' bmse000005 1 13 01.png image/png nmr/set04/spectra/HH_TOCSY 'Spectral image' bmse000005 1 13 02.png image/png nmr/set04/spectra/HH_TOCSY 'Spectral image' bmse000005 1 14 3 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 14 00.png image/png nmr/set04/spectra/13C 'Spectral image' bmse000005 1 14 01.png image/png nmr/set04/spectra/13C 'Spectral image' bmse000005 1 15 4 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 15 00.png image/png nmr/set04/spectra/DEPT_90 'Spectral image' bmse000005 1 15 01.png image/png nmr/set04/spectra/DEPT_90 'Spectral image' bmse000005 1 16 5 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 16 00.png image/png nmr/set04/spectra/DEPT_135 'Spectral image' bmse000005 1 16 01.png image/png nmr/set04/spectra/DEPT_135 'Spectral image' bmse000005 1 17 6 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 17 00.png image/png nmr/set04/spectra/1H_13C_HSQC 'Spectral image' bmse000005 1 17 01.png image/png nmr/set04/spectra/1H_13C_HSQC 'Spectral image' bmse000005 1 18 7 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 18 00.png image/png nmr/set04/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 18 01.png image/png nmr/set04/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 18 02.png image/png nmr/set04/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 18 03.png image/png nmr/set04/spectra/1H_13C_HMBC 'Spectral image' bmse000005 1 19 8 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 1 19 00.png image/png nmr/set04/spectra/HH_COSY 'Spectral image' bmse000005 1 19 01.png image/png nmr/set04/spectra/HH_COSY 'Spectral image' bmse000005 1 19 02.png image/png nmr/set04/spectra/HH_COSY 'Spectral image' bmse000005 1 20 9 text/directory nmr/set04/ 'NMR experiment directory' bmse000005 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 bmse000005 _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 bmse000005 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000005 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 bmse000005 _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, 0.5 mM' 1 $sample_1 bmse000005 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000005 1 3 '1D 1H' 1 $sample_1 bmse000005 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000005 1 5 '1D 13C' 1 $sample_1 bmse000005 1 6 '1D DEPT90' 1 $sample_1 bmse000005 1 7 '1D DEPT135' 1 $sample_1 bmse000005 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000005 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000005 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000005 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000005 1 12 '1D 1H' 1 $sample_1 bmse000005 1 13 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000005 1 14 '1D 13C' 1 $sample_1 bmse000005 1 15 '1D DEPT90' 1 $sample_1 bmse000005 1 16 '1D DEPT135' 1 $sample_1 bmse000005 1 17 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000005 1 18 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000005 1 19 '2D [1H,1H]-COSY' 1 $sample_1 bmse000005 1 20 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000005 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_1 bmse000005 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 C2 C 13 155.341 1 C1 bmse000005 1 2 1 1 1 C3 C 13 142.768 1 C2 bmse000005 1 3 1 1 1 C1 C 13 66.255 1 C3 bmse000005 1 4 1 1 1 C1 C 13 66.221 1 C3 bmse000005 1 5 1 1 1 C5 C 13 121.040 1 C4 bmse000005 1 6 1 1 1 C8 C 13 158.015 1 C5 bmse000005 1 7 1 1 1 C9 C 13 151.502 1 C6 bmse000005 1 8 1 1 1 C4 C 13 87.457 1 C7 bmse000005 1 9 1 1 1 C4 C 13 87.388 1 C7 bmse000005 1 10 1 1 1 C6 C 13 73.446 1 C8 bmse000005 1 11 1 1 1 C7 C 13 77.294 1 C9 bmse000005 1 12 1 1 1 C10 C 13 89.638 1 C10 bmse000005 1 13 1 1 1 H26 H 1 8.112 1 H24 bmse000005 1 14 1 1 1 H27 H 1 8.559 1 H25 bmse000005 1 15 1 1 1 H28 H 1 4.384 1 H28 bmse000005 1 16 1 1 1 H29 H 1 4.526 1 H29 bmse000005 1 17 1 1 1 H30 H 1 4.793 1 H30 bmse000005 1 18 1 1 1 H31 H 1 6.093 1 H31 bmse000005 1 19 1 1 1 H32 H 1 4.039 1 H32 bmse000005 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 bmse000005 _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 3 _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' 6493.50649350649 bmse000005 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_1 bmse000005 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 1 2 bmse000005 1 3 bmse000005 1 4 bmse000005 1 5 bmse000005 1 6 bmse000005 1 7 bmse000005 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000005 1 2 1 0.5 integration bmse000005 1 3 1 0.5 integration bmse000005 1 4 0.4 ? integration bmse000005 1 5 1 0.5 integration bmse000005 1 6 1 0.5 integration bmse000005 1 7 2 0.5 integration bmse000005 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 8.559 s bmse000005 1 2 1 8.112 s bmse000005 1 3 1 6.093 d bmse000005 1 4 1 4.793 t bmse000005 1 5 1 4.526 t bmse000005 1 6 1 4.384 m bmse000005 1 7 1 4.039 m bmse000005 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 8.559 1 1 1 1 H27 bmse000005 1 2 1 8.112 1 1 1 1 H26 bmse000005 1 3 1 6.093 1 1 1 1 H31 bmse000005 1 4 1 4.793 1 1 1 1 H30 bmse000005 1 5 1 4.526 1 1 1 1 H29 bmse000005 1 6 1 4.384 1 1 1 1 H28 bmse000005 1 7 1 4.039 1 1 1 1 H24 bmse000005 1 7 1 4.039 1 1 1 1 H25 bmse000005 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000005 1 2 bmse000005 1 3 bmse000005 1 4 bmse000005 1 5 bmse000005 1 6 bmse000005 1 7 bmse000005 1 8 bmse000005 1 9 bmse000005 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 84557 Height bmse000005 1 2 90057 Height bmse000005 1 3 43039 Height bmse000005 1 4 44175 Height bmse000005 1 5 23385 Height bmse000005 1 6 35013 Height bmse000005 1 7 23728 Height bmse000005 1 8 31809 Height bmse000005 1 9 63005 Height bmse000005 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 8.567 bmse000005 1 2 1 8.164 bmse000005 1 3 1 6.113 bmse000005 1 4 1 6.098 bmse000005 1 5 1 4.523 bmse000005 1 6 1 4.514 bmse000005 1 7 1 4.503 bmse000005 1 8 1 4.372 bmse000005 1 9 1 4.028 bmse000005 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 bmse000005 _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 5 _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' 29761.9047619048 bmse000005 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_1 bmse000005 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 2 2 bmse000005 2 3 bmse000005 2 4 bmse000005 2 5 bmse000005 2 6 bmse000005 2 7 bmse000005 2 8 bmse000005 2 9 bmse000005 2 10 bmse000005 2 11 bmse000005 2 12 bmse000005 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.015 bmse000005 2 2 1 155.341 bmse000005 2 3 1 151.502 bmse000005 2 4 1 142.768 bmse000005 2 5 1 121.040 bmse000005 2 6 1 89.638 bmse000005 2 7 1 87.457 bmse000005 2 8 1 87.388 bmse000005 2 9 1 77.294 bmse000005 2 10 1 73.446 bmse000005 2 11 1 66.255 bmse000005 2 12 1 66.221 bmse000005 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 1 158.015 1 1 1 1 C8 bmse000005 2 2 1 155.341 1 1 1 1 C2 bmse000005 2 3 1 151.502 1 1 1 1 C9 bmse000005 2 4 1 142.768 1 1 1 1 C3 bmse000005 2 5 1 121.040 1 1 1 1 C5 bmse000005 2 6 1 89.638 1 1 1 1 C10 bmse000005 2 7 1 87.457 1 1 1 1 C4 bmse000005 2 8 1 87.388 1 1 1 1 C4 bmse000005 2 9 1 77.294 1 1 1 1 C7 bmse000005 2 10 1 73.446 1 1 1 1 C6 bmse000005 2 11 1 66.255 1 1 1 1 C1 bmse000005 2 12 1 66.221 1 1 1 1 C1 bmse000005 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000005 2 2 bmse000005 2 3 bmse000005 2 4 bmse000005 2 5 bmse000005 2 6 bmse000005 2 7 bmse000005 2 8 bmse000005 2 9 bmse000005 2 10 bmse000005 2 11 bmse000005 2 12 bmse000005 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 60938668 Height bmse000005 2 2 184702416 Height bmse000005 2 3 81030016 Height bmse000005 2 4 153842000 Height bmse000005 2 5 52531524 Height bmse000005 2 6 213954272 Height bmse000005 2 7 122349736 Height bmse000005 2 8 121741472 Height bmse000005 2 9 252920880 Height bmse000005 2 10 249936128 Height bmse000005 2 11 96864472 Height bmse000005 2 12 96990056 Height bmse000005 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 1 158.165 bmse000005 2 2 1 155.434 bmse000005 2 3 1 151.659 bmse000005 2 4 1 142.827 bmse000005 2 5 1 121.167 bmse000005 2 6 1 89.579 bmse000005 2 7 1 87.483 bmse000005 2 8 1 87.391 bmse000005 2 9 1 77.252 bmse000005 2 10 1 73.427 bmse000005 2 11 1 66.273 bmse000005 2 12 1 66.231 bmse000005 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 bmse000005 _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 6 _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' 29761.9047619048 bmse000005 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 1 $software_1 bmse000005 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 3 2 bmse000005 3 3 bmse000005 3 4 bmse000005 3 5 bmse000005 3 6 bmse000005 3 7 bmse000005 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.337 bmse000005 3 2 1 142.765 bmse000005 3 3 1 89.638 bmse000005 3 4 1 87.458 bmse000005 3 5 1 87.387 bmse000005 3 6 1 77.293 bmse000005 3 7 1 73.446 bmse000005 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 1 155.337 1 1 1 1 C2 bmse000005 3 2 1 142.765 1 1 1 1 C3 bmse000005 3 3 1 89.638 1 1 1 1 C10 bmse000005 3 4 1 87.458 1 1 1 1 C4 bmse000005 3 5 1 87.387 1 1 1 1 C4 bmse000005 3 6 1 77.293 1 1 1 1 C7 bmse000005 3 7 1 73.446 1 1 1 1 C6 bmse000005 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 bmse000005 _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 7 _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' 29761.9047619048 bmse000005 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 1 $software_1 bmse000005 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 4 2 bmse000005 4 3 bmse000005 4 4 bmse000005 4 5 bmse000005 4 6 bmse000005 4 7 bmse000005 4 8 bmse000005 4 9 bmse000005 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.341 positive bmse000005 4 2 1 142.769 positive bmse000005 4 3 1 89.642 positive bmse000005 4 4 1 87.462 positive bmse000005 4 5 1 87.391 positive bmse000005 4 6 1 77.297 positive bmse000005 4 7 1 73.450 positive bmse000005 4 8 1 66.259 negative bmse000005 4 9 1 66.224 negative bmse000005 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 1 155.341 1 1 1 1 C2 bmse000005 4 2 1 142.769 1 1 1 1 C3 bmse000005 4 3 1 89.642 1 1 1 1 C10 bmse000005 4 4 1 87.462 1 1 1 1 C4 bmse000005 4 5 1 87.391 1 1 1 1 C4 bmse000005 4 6 1 77.297 1 1 1 1 C7 bmse000005 4 7 1 73.450 1 1 1 1 C6 bmse000005 4 8 1 66.259 1 1 1 1 C1 bmse000005 4 9 1 66.224 1 1 1 1 C1 bmse000005 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 bmse000005 _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 8 _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' 6493.50649350649 bmse000005 5 2 C 13 'Full C' 21368.2437063426 bmse000005 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 bmse000005 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 5 2 bmse000005 5 3 bmse000005 5 4 bmse000005 5 5 bmse000005 5 6 bmse000005 5 7 bmse000005 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 8.110 1JCH bmse000005 5 1 2 155.357 1JCH bmse000005 5 2 1 8.554 1JCH bmse000005 5 2 2 142.817 1JCH bmse000005 5 3 1 6.089 1JCH bmse000005 5 3 2 89.610 1JCH bmse000005 5 4 1 4.372 1JCH bmse000005 5 4 2 87.465 1JCH bmse000005 5 5 1 4.785 1JCH bmse000005 5 5 2 77.303 1JCH bmse000005 5 6 1 4.514 1JCH bmse000005 5 6 2 73.501 1JCH bmse000005 5 7 1 4.028 1JCH bmse000005 5 7 2 66.207 1JCH bmse000005 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.110 1 1 1 1 H26 bmse000005 5 1 2 155.357 1 1 1 1 C2 bmse000005 5 2 1 8.554 1 1 1 1 H27 bmse000005 5 2 2 142.817 1 1 1 1 C3 bmse000005 5 3 1 6.089 1 1 1 1 H31 bmse000005 5 3 2 89.610 1 1 1 1 C10 bmse000005 5 4 1 4.372 1 1 1 1 H28 bmse000005 5 4 2 87.465 1 1 1 1 C4 bmse000005 5 5 1 4.785 1 1 1 1 H30 bmse000005 5 5 2 77.303 1 1 1 1 C7 bmse000005 5 6 1 4.514 1 1 1 1 H29 bmse000005 5 6 2 73.501 1 1 1 1 C6 bmse000005 5 7 1 4.028 1 1 1 1 H24 bmse000005 5 7 1 4.028 1 1 1 1 H25 bmse000005 5 7 2 66.207 1 1 1 1 C1 bmse000005 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000005 _Spectral_peak_list.ID 6 _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 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6493.50649350649 bmse000005 6 2 C 13 'Full C' 29664.5950108848 bmse000005 6 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 bmse000005 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000005 6 2 bmse000005 6 3 bmse000005 6 4 bmse000005 6 5 bmse000005 6 6 bmse000005 6 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 6.092 LR bmse000005 6 1 2 77.278 LR bmse000005 6 2 1 4.517 LR bmse000005 6 2 2 66.220 LR bmse000005 6 3 1 8.114 LR bmse000005 6 3 2 157.955 LR bmse000005 6 4 1 8.114 LR bmse000005 6 4 2 151.510 LR bmse000005 6 5 1 8.559 LR bmse000005 6 5 2 151.510 LR bmse000005 6 6 1 8.559 LR bmse000005 6 6 2 120.977 LR bmse000005 6 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 6.092 1 1 1 1 H31 bmse000005 6 1 2 77.278 1 1 1 1 C7 bmse000005 6 2 1 4.517 1 1 1 1 H29 bmse000005 6 2 2 66.220 1 1 1 1 C1 bmse000005 6 3 1 8.114 1 1 1 1 H26 bmse000005 6 3 2 157.955 1 1 1 1 C8 bmse000005 6 4 1 8.114 1 1 1 1 H26 bmse000005 6 4 2 151.510 1 1 1 1 C9 bmse000005 6 5 1 8.559 1 1 1 1 H27 bmse000005 6 5 2 151.510 1 1 1 1 C9 bmse000005 6 6 1 8.559 1 1 1 1 H27 bmse000005 6 6 2 120.977 1 1 1 1 C5 bmse000005 6 stop_ save_ save_spectral_peak_1H_pH6p14 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_pH6p14 _Spectral_peak_list.Entry_ID bmse000005 _Spectral_peak_list.ID 7 _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 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' 6493.50649350649 bmse000005 7 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 bmse000005 7 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000005 7 2 bmse000005 7 3 bmse000005 7 4 bmse000005 7 5 bmse000005 7 6 bmse000005 7 7 bmse000005 7 8 bmse000005 7 9 bmse000005 7 10 bmse000005 7 11 bmse000005 7 12 bmse000005 7 13 bmse000005 7 14 bmse000005 7 15 bmse000005 7 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 85122592 Height bmse000005 7 2 53707608 Height bmse000005 7 3 38708120 Height bmse000005 7 4 40182128 Height bmse000005 7 5 10883979 Height bmse000005 7 6 21346184 Height bmse000005 7 7 12479672 Height bmse000005 7 8 22735432 Height bmse000005 7 9 35109912 Height bmse000005 7 10 23501352 Height bmse000005 7 11 30476114 Height bmse000005 7 12 23762400 Height bmse000005 7 13 44579812 Height bmse000005 7 14 40053888 Height bmse000005 7 15 20882028 Height bmse000005 7 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 8.470 bmse000005 7 2 1 8.126 bmse000005 7 3 1 6.090 bmse000005 7 4 1 6.080 bmse000005 7 5 1 4.756 bmse000005 7 6 1 4.745 bmse000005 7 7 1 4.735 bmse000005 7 8 1 4.517 bmse000005 7 9 1 4.509 bmse000005 7 10 1 4.500 bmse000005 7 11 1 4.385 bmse000005 7 12 1 4.122 bmse000005 7 13 1 4.112 bmse000005 7 14 1 4.107 bmse000005 7 15 1 4.096 bmse000005 7 stop_ save_ save_spectral_peak_13C_pH6p14 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C_pH6p14 _Spectral_peak_list.Entry_ID bmse000005 _Spectral_peak_list.ID 8 _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 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' 29761.9047619048 bmse000005 8 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 bmse000005 8 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000005 8 2 bmse000005 8 3 bmse000005 8 4 bmse000005 8 5 bmse000005 8 6 bmse000005 8 7 bmse000005 8 8 bmse000005 8 9 bmse000005 8 10 bmse000005 8 11 bmse000005 8 12 bmse000005 8 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 50829340 Height bmse000005 8 2 85948520 Height bmse000005 8 3 62153320 Height bmse000005 8 4 69199584 Height bmse000005 8 5 57893552 Height bmse000005 8 6 106065312 Height bmse000005 8 7 48333000 Height bmse000005 8 8 51082704 Height bmse000005 8 9 120269472 Height bmse000005 8 10 114127768 Height bmse000005 8 11 40771908 Height bmse000005 8 12 35889268 Height bmse000005 8 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 1 157.955 bmse000005 8 2 1 155.264 bmse000005 8 3 1 151.497 bmse000005 8 4 1 142.596 bmse000005 8 5 1 121.079 bmse000005 8 6 1 89.751 bmse000005 8 7 1 86.995 bmse000005 8 8 1 86.927 bmse000005 8 9 1 77.243 bmse000005 8 10 1 73.252 bmse000005 8 11 1 66.847 bmse000005 8 12 1 66.802 bmse000005 8 stop_ save_