data_bmse000824 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000824 _Entry.Title dGMP _Entry.Version_type update _Entry.Submission_date 2011-10-05 _Entry.Accession_date 2011-10-05 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000824 _Entry.BMRB_internal_directory_name dGMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000824 2 Mark Anderson E. bmse000824 3 John Markley L. bmse000824 4 Melanie Ulrich E. bmse000824 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000824 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000824 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000824 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000824 '1H chemical shifts' 10 bmse000824 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 . . 2011-10-07 2011-10-05 original BMRB 'Original spectra from MMC' bmse000824 2 . . 2011-12-05 2011-10-05 update Author 'Assignments by na ?' bmse000824 3 . . 2011-12-14 2011-10-05 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000824 4 . . 2012-01-19 2011-10-05 update BMRB 'removed existing assignments, existing spectral peaks' bmse000824 5 . . 2012-01-19 2011-10-05 update BMRB 'Updating or adding transitions and assignments - again' bmse000824 6 . . 2012-04-05 2011-10-05 update BMRB 'removed existing assignments, existing spectral peaks' bmse000824 7 . . 2012-04-05 2011-10-05 update BMRB 'Updating or adding transitions and assignments - again' bmse000824 8 . . 2012-07-24 2011-10-05 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000824 9 . . 2012-09-13 2011-10-05 update BMRB 'Added PubChem SID 126596864 to database loop' bmse000824 10 . . 2012-09-18 2011-10-05 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000824 11 . . 2012-09-18 2011-10-05 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000824 12 . . 2012-10-17 2011-10-05 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000824 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000824 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000824 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000824 _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. bmse000824 1 2 T. Barrett T. ? bmse000824 1 3 D. Benson D. A. bmse000824 1 4 S. Bryant S. H. bmse000824 1 5 K. Canese K. ? bmse000824 1 6 V. Chetvenin V. ? bmse000824 1 7 D. Church D. M. bmse000824 1 8 M. DiCuccio M. ? bmse000824 1 9 R. Edgar R. ? bmse000824 1 10 S. Federhen S. ? bmse000824 1 11 L. Geer L. Y. bmse000824 1 12 W. Helmberg W. ? bmse000824 1 13 Y. Kapustin Y. ? bmse000824 1 14 D. Kenton D. L. bmse000824 1 15 O. Khovayko O. ? bmse000824 1 16 D. Lipman D. J. bmse000824 1 17 T. Madden T. L. bmse000824 1 18 D. Maglott D. R. bmse000824 1 19 J. Ostell J. ? bmse000824 1 20 K. Pruitt K. D. bmse000824 1 21 G. Schuler G. D. bmse000824 1 22 L. Schriml L. M. bmse000824 1 23 E. Sequeira E. ? bmse000824 1 24 S. Sherry S. T. bmse000824 1 25 K. Sirotkin K. ? bmse000824 1 26 A. Souvorov A. ? bmse000824 1 27 G. Starchenko G. ? bmse000824 1 28 T. Suzek T. O. bmse000824 1 29 R. Tatusov R. ? bmse000824 1 30 T. Tatusova T. A. bmse000824 1 31 L. Bagner L. ? bmse000824 1 32 E. Yaschenko E. ? bmse000824 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000824 _Assembly.ID 1 _Assembly.Name "2'-Deoxyguanosine 5'-monophosphate" _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "2'-Deoxyguanosine 5'-monophosphate" 1 $2-Deoxyguanosine-5-monophosphate yes native no no bmse000824 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-Deoxyguanosine-5-monophosphate _Entity.Sf_category entity _Entity.Sf_framecode 2-Deoxyguanosine-5-monophosphate _Entity.Entry_ID bmse000824 _Entity.ID 1 _Entity.Name "2'-Deoxyguanosine 5'-monophosphate" _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000824 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 bmse000824 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $2-Deoxyguanosine-5-monophosphate 'not applicable' bmse000824 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 bmse000824 _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 $2-Deoxyguanosine-5-monophosphate 'chemical synthesis' bmse000824 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 bmse000824 _Chem_comp.ID 1 _Chem_comp.Name "2'-Deoxyguanosine 5'-monophosphate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000824 _Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221221 _Chem_comp.Formula_mono_iso_wt_nat 347.0630843401 _Chem_comp.Formula_mono_iso_wt_13C 357.0966327181 _Chem_comp.Formula_mono_iso_wt_15N 352.0482588061 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841 _Chem_comp.Image_file_name bmse000824.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000824.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 dGMP synonym bmse000824 1 GMP synonym bmse000824 1 "2'-Deoxyguanylic acid" synonym bmse000824 1 2'-dGMP synonym bmse000824 1 'Deoxyguanosine monophosphate' synonym bmse000824 1 deoxyguanosine-phosphate synonym bmse000824 1 2'-Deoxy-5'-GMP synonym bmse000824 1 "2'-Deoxyguanosine 5'-monophosphate" synonym bmse000824 1 "2'-Deoxyguanosine 5'-phosphate" synonym bmse000824 1 'guanine riboside' synonym bmse000824 1 "Guanosine, 2'-deoxy-, 5'-(dihydrogen phosphate)" synonym bmse000824 1 Deoxy-GMP synonym bmse000824 1 "Guanosine, 2'-deoxy-, 5'-phosphoric acid" synonym bmse000824 1 "2'-Deoxy-5'-guanylic acid" synonym bmse000824 1 vernine synonym bmse000824 1 "Guanosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (8CI)" synonym bmse000824 1 "5'-Guanylic acid, 2'-deoxy-" synonym bmse000824 1 "Deoxyguanosine 5'-monophosphate" synonym bmse000824 1 "Deoxyguanosine 5'-phosphate" synonym bmse000824 1 "5'-Guanylic acid, 2'-deoxy- (9CI)" synonym bmse000824 1 5'-DGMP synonym bmse000824 1 "2'-Deoxyguanosine 5'MP" synonym bmse000824 1 Deoxyguanylate synonym bmse000824 1 'Deoxyguanylic acid' synonym bmse000824 1 "Guanosine, 2'-deoxy-, 5'-phosphate (6CI)" synonym bmse000824 1 '6H-purin-6-one, 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,9-dihydro-' synonym bmse000824 1 'Deoxy GMP' synonym bmse000824 1 2'-dG-5'-MP synonym bmse000824 1 "5'-Deoxyguanylic acid" synonym bmse000824 1 "2'-Deoxyguanosine 5'-phosphoric acid" synonym bmse000824 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/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 ; INCHI na na bmse000824 1 InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 INCHI ALATIS 3.003 bmse000824 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate' PUBCHEM_IUPAC_NAME bmse000824 1 ; [(2R,3S,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000824 1 ; [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000824 1 '[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-2-oxolanyl]methyl dihydrogen phosphate' PUBCHEM_IUPAC_CAS_NAME bmse000824 1 ; [(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000824 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O bmse000824 1 isomeric C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O bmse000824 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P23 P 9.8781 2.4346 1 bmse000824 1 O22 O 7.3435 0.6702 2 bmse000824 1 O16 O 6.0873 2.9324 3 bmse000824 1 O21 O 9.0681 1.8482 4 bmse000824 1 O18 O 10.6882 3.0210 5 bmse000824 1 O19 O 10.4645 1.6246 6 bmse000824 1 O17 O 4.2690 -3.3924 7 bmse000824 1 O20 O 9.2917 3.2446 8 bmse000824 1 N15 N 6.0812 -0.5877 9 bmse000824 1 N13 N 4.2690 -0.3925 10 bmse000824 1 N12 N 6.0812 -2.1972 11 bmse000824 1 N14 N 3.4030 -1.8924 12 bmse000824 1 N11 N 2.5369 -0.3925 13 bmse000824 1 C6 C 6.3919 0.3628 14 bmse000824 1 C4 C 6.3947 1.9808 15 bmse000824 1 C1 C 5.8055 1.1728 16 bmse000824 1 C5 C 7.3452 1.6702 17 bmse000824 1 C2 C 8.1552 2.2566 18 bmse000824 1 C8 C 5.1350 -0.8925 19 bmse000824 1 C3 C 6.6648 -1.3924 20 bmse000824 1 C7 C 5.1350 -1.8924 21 bmse000824 1 C9 C 4.2690 -2.3925 22 bmse000824 1 C10 C 3.4030 -0.8925 23 bmse000824 1 H31 H 5.7794 0.2669 24 bmse000824 1 H29 H 5.7825 2.0789 25 bmse000824 1 H24 H 5.3455 1.5885 26 bmse000824 1 H25 H 5.3440 0.7588 27 bmse000824 1 H30 H 7.8972 1.3877 28 bmse000824 1 H26 H 8.5028 2.7700 29 bmse000824 1 H27 H 7.7100 2.6880 30 bmse000824 1 H35 H 6.5030 3.3924 31 bmse000824 1 H28 H 7.2848 -1.3924 32 bmse000824 1 H34 H 4.2690 0.2275 33 bmse000824 1 H32 H 2.0000 -0.7025 34 bmse000824 1 H33 H 2.5369 0.2275 35 bmse000824 1 H37 H 10.2113 1.0586 36 bmse000824 1 H36 H 11.2541 2.7678 37 bmse000824 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P23 P1 BMRB bmse000824 1 O22 O2 BMRB bmse000824 1 O16 O3 BMRB bmse000824 1 O21 O4 BMRB bmse000824 1 O18 O5 BMRB bmse000824 1 O19 O6 BMRB bmse000824 1 O17 O7 BMRB bmse000824 1 O20 O8 BMRB bmse000824 1 N15 N9 BMRB bmse000824 1 N13 N10 BMRB bmse000824 1 N12 N11 BMRB bmse000824 1 N14 N12 BMRB bmse000824 1 N11 N13 BMRB bmse000824 1 C6 C14 BMRB bmse000824 1 C4 C15 BMRB bmse000824 1 C1 C16 BMRB bmse000824 1 C5 C17 BMRB bmse000824 1 C2 C18 BMRB bmse000824 1 C8 C19 BMRB bmse000824 1 C3 C20 BMRB bmse000824 1 C7 C21 BMRB bmse000824 1 C9 C22 BMRB bmse000824 1 C10 C23 BMRB bmse000824 1 H31 H24 BMRB bmse000824 1 H29 H25 BMRB bmse000824 1 H24 H26 BMRB bmse000824 1 H25 H27 BMRB bmse000824 1 H30 H28 BMRB bmse000824 1 H26 H29 BMRB bmse000824 1 H27 H30 BMRB bmse000824 1 H35 H31 BMRB bmse000824 1 H28 H32 BMRB bmse000824 1 H34 H33 BMRB bmse000824 1 H32 H34 BMRB bmse000824 1 H33 H35 BMRB bmse000824 1 H37 H36 BMRB bmse000824 1 H36 H37 BMRB bmse000824 1 P23 P23 ALATIS bmse000824 1 O22 O22 ALATIS bmse000824 1 O16 O16 ALATIS bmse000824 1 O21 O21 ALATIS bmse000824 1 O18 O18 ALATIS bmse000824 1 O19 O19 ALATIS bmse000824 1 O17 O17 ALATIS bmse000824 1 O20 O20 ALATIS bmse000824 1 N15 N15 ALATIS bmse000824 1 N13 N13 ALATIS bmse000824 1 N12 N12 ALATIS bmse000824 1 N14 N14 ALATIS bmse000824 1 N11 N11 ALATIS bmse000824 1 C6 C6 ALATIS bmse000824 1 C4 C4 ALATIS bmse000824 1 C1 C1 ALATIS bmse000824 1 C5 C5 ALATIS bmse000824 1 C2 C2 ALATIS bmse000824 1 C8 C8 ALATIS bmse000824 1 C3 C3 ALATIS bmse000824 1 C7 C7 ALATIS bmse000824 1 C9 C9 ALATIS bmse000824 1 C10 C10 ALATIS bmse000824 1 H31 H31 ALATIS bmse000824 1 H29 H29 ALATIS bmse000824 1 H24 H24 ALATIS bmse000824 1 H25 H25 ALATIS bmse000824 1 H30 H30 ALATIS bmse000824 1 H26 H26 ALATIS bmse000824 1 H27 H27 ALATIS bmse000824 1 H35 H35 ALATIS bmse000824 1 H28 H28 ALATIS bmse000824 1 H34 H34 ALATIS bmse000824 1 H32 H32 ALATIS bmse000824 1 H33 H33 ALATIS bmse000824 1 H37 H37 ALATIS bmse000824 1 H36 H36 ALATIS bmse000824 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P23 O21 bmse000824 1 2 covalent SING P23 O18 bmse000824 1 3 covalent SING P23 O19 bmse000824 1 4 covalent DOUB P23 O20 bmse000824 1 5 covalent SING O22 C6 bmse000824 1 6 covalent SING O22 C5 bmse000824 1 7 covalent SING C4 O16 bmse000824 1 8 covalent SING O16 H35 bmse000824 1 9 covalent SING O21 C2 bmse000824 1 10 covalent SING O18 H36 bmse000824 1 11 covalent SING O19 H37 bmse000824 1 12 covalent DOUB O17 C9 bmse000824 1 13 covalent SING C6 N15 bmse000824 1 14 covalent SING N15 C8 bmse000824 1 15 covalent SING N15 C3 bmse000824 1 16 covalent SING N13 C8 bmse000824 1 17 covalent SING N13 C10 bmse000824 1 18 covalent SING N13 H34 bmse000824 1 19 covalent DOUB N12 C3 bmse000824 1 20 covalent SING N12 C7 bmse000824 1 21 covalent SING N14 C9 bmse000824 1 22 covalent DOUB N14 C10 bmse000824 1 23 covalent SING N11 C10 bmse000824 1 24 covalent SING N11 H32 bmse000824 1 25 covalent SING N11 H33 bmse000824 1 26 covalent SING C6 C1 bmse000824 1 27 covalent SING C6 H31 bmse000824 1 28 covalent SING C4 C1 bmse000824 1 29 covalent SING C4 C5 bmse000824 1 30 covalent SING C4 H29 bmse000824 1 31 covalent SING C1 H24 bmse000824 1 32 covalent SING C1 H25 bmse000824 1 33 covalent SING C5 C2 bmse000824 1 34 covalent SING C5 H30 bmse000824 1 35 covalent SING C2 H26 bmse000824 1 36 covalent SING C2 H27 bmse000824 1 37 covalent DOUB C8 C7 bmse000824 1 38 covalent SING C3 H28 bmse000824 1 39 covalent SING C7 C9 bmse000824 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 126596864 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes PubChem 65059 cid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes PubChem 24894297 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes 'MDL number' MFCD00150780 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes PDB DGP 'Chemical Component' "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes MMCD cq_00261 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 yes 'EC Number' 251-517-5 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no PubChem 841411 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no PubChem 43121900 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no PubChem 3653 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no PubChem 207013 sid "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no 'CAS Registry' 902-04-5 'registry number' "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no ChemSpider 58570 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no BIND 656 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no EINECS 212-988-2 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no KEGG C00362 'compound ID' "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 1 no ChemIDplus 000902045 ? "2'-Deoxyguanosine 5'-monophosphate" 'matching entry' bmse000824 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 bmse000824 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000824 _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 "2'-Deoxyguanosine 5'-monophosphate" 'natural abundance' 1 $2-Deoxyguanosine-5-monophosphate Solute Saturated n/a sigma '2-Deoxyguanosine 5-monophosphate disodium salt hydrate' bmse000824 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000824 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000824 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000824 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000824 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000824 _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 "2'-Deoxyguanosine 5'-monophosphate" 'natural abundance' 1 $2-Deoxyguanosine-5-monophosphate Solute 100 mM sigma '2-Deoxyguanosine 5-monophosphate disodium salt hydrate' bmse000824 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000824 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000824 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000824 2 5 DSS ? ? ? Reference 0.1 % ? ? bmse000824 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000824 _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 "2'-Deoxyguanosine 5'-monophosphate" 'natural abundance' 1 $2-Deoxyguanosine-5-monophosphate Solute 0.5 mM sigma '2-Deoxyguanosine 5-monophosphate disodium salt hydrate' bmse000824 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000824 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000824 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000824 3 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000824 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID bmse000824 _Sample.ID 4 _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 "2'-Deoxyguanosine 5'-monophosphate" 'natural abundance' 1 $2-Deoxyguanosine-5-monophosphate Solute 2.0 mM sigma '2-Deoxyguanosine 5-monophosphate disodium salt hydrate' bmse000824 4 2 D2O ? ? ? Solvent 100 % ? ? bmse000824 4 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000824 4 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000824 4 5 DSS ? ? ? Reference 0.002 % ? ? bmse000824 4 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 bmse000824 _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 bmse000824 1 temperature 298 K bmse000824 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 bmse000824 _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 7.17 pH bmse000824 2 temperature 298 K bmse000824 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000824 _Sample_condition_list.ID 3 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 7.33 pH bmse000824 3 temperature 298 K bmse000824 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID bmse000824 _Sample_condition_list.ID 4 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 7.40 pH bmse000824 4 temperature 298 K bmse000824 4 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000824 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000824 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000824 1 Processing bmse000824 1 'Data analysis' bmse000824 1 'Peak picking' bmse000824 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 bmse000824 _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 bmse000824 _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 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 2 '1D 1H' yes 4 $sample_4 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 11 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000824 1 12 '1D 1H' yes 3 $sample_3 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000824 1 13 '1D 1H' yes 4 $sample_4 isotropic 4 $sample_conditions_4 1 $Bruker_DMX_500 bmse000824 1 14 '1D 1H' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 15 '2D [1H,1H]-TOCSY' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 16 '1D 13C' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 17 '1D DEPT90' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 18 '1D DEPT135' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 19 '2D [1H,13C]-HSQC' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 20 '2D [1H,13C]-HMBC' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 21 '2D [1H,1H]-COSY' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 1 22 '2D [1H,13C]-HSQC' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000824 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.5 text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000824 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000824 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000824 1 1 03.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000824 1 2 1H_2 text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000824 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000824 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000824 1 2 03.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000824 1 3 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000824 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000824 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000824 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000824 1 3 04.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000824 1 4 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000824 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000824 1 5 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000824 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000824 1 6 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000824 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000824 1 7 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000824 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000824 1 8 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000824 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000824 1 9 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000824 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000824 1 10 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000824 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000824 1 11 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 12 1H.5_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 12 00.png image/png nmr/set01/spectra/1H.5_alt_pH 'Spectral image' bmse000824 1 12 01.png image/png nmr/set01/spectra/1H.5_alt_pH 'Spectral image' bmse000824 1 12 02.png image/png nmr/set01/spectra/1H.5_alt_pH 'Spectral image' bmse000824 1 12 03.png image/png nmr/set01/spectra/1H.5_alt_pH 'Spectral image' bmse000824 1 13 1H_2_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 13 00.png image/png nmr/set01/spectra/1H_2_alt_pH 'Spectral image' bmse000824 1 13 01.png image/png nmr/set01/spectra/1H_2_alt_pH 'Spectral image' bmse000824 1 13 02.png image/png nmr/set01/spectra/1H_2_alt_pH 'Spectral image' bmse000824 1 13 03.png image/png nmr/set01/spectra/1H_2_alt_pH 'Spectral image' bmse000824 1 14 1H_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 14 00.png image/png nmr/set01/spectra/1H_alt_pH 'Spectral image' bmse000824 1 14 01.png image/png nmr/set01/spectra/1H_alt_pH 'Spectral image' bmse000824 1 14 02.png image/png nmr/set01/spectra/1H_alt_pH 'Spectral image' bmse000824 1 14 03.png image/png nmr/set01/spectra/1H_alt_pH 'Spectral image' bmse000824 1 15 HH_TOCSY_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 15 00.png image/png nmr/set01/spectra/HH_TOCSY_alt_pH 'Spectral image' bmse000824 1 15 01.png image/png nmr/set01/spectra/HH_TOCSY_alt_pH 'Spectral image' bmse000824 1 16 13C_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 16 00.png image/png nmr/set01/spectra/13C_alt_pH 'Spectral image' bmse000824 1 16 01.png image/png nmr/set01/spectra/13C_alt_pH 'Spectral image' bmse000824 1 16 02.png image/png nmr/set01/spectra/13C_alt_pH 'Spectral image' bmse000824 1 17 DEPT_90_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 17 00.png image/png nmr/set01/spectra/DEPT_90_alt_pH 'Spectral image' bmse000824 1 17 01.png image/png nmr/set01/spectra/DEPT_90_alt_pH 'Spectral image' bmse000824 1 18 DEPT_135_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 18 00.png image/png nmr/set01/spectra/DEPT_135_alt_pH 'Spectral image' bmse000824 1 18 01.png image/png nmr/set01/spectra/DEPT_135_alt_pH 'Spectral image' bmse000824 1 19 1H_13C_HSQC_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 19 00.png image/png nmr/set01/spectra/1H_13C_HSQC_alt_pH 'Spectral image' bmse000824 1 19 01.png image/png nmr/set01/spectra/1H_13C_HSQC_alt_pH 'Spectral image' bmse000824 1 20 1H_13C_HMBC_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 20 00.png image/png nmr/set01/spectra/1H_13C_HMBC_alt_pH 'Spectral image' bmse000824 1 20 01.png image/png nmr/set01/spectra/1H_13C_HMBC_alt_pH 'Spectral image' bmse000824 1 21 HH_COSY_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 1 21 00.png image/png nmr/set01/spectra/HH_COSY_alt_pH 'Spectral image' bmse000824 1 21 01.png image/png nmr/set01/spectra/HH_COSY_alt_pH 'Spectral image' bmse000824 1 22 1H_13C_HSQC_SW_small_alt_pH text/directory nmr/set01/ 'NMR experiment directory' bmse000824 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 bmse000824 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _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 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000824 1 C 13 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000824 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 bmse000824 _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 bmse000824 1 2 '1D 1H' 1 $sample_1 bmse000824 1 3 '1D 1H' 1 $sample_1 bmse000824 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000824 1 5 '1D 13C' 1 $sample_1 bmse000824 1 6 '1D DEPT90' 1 $sample_1 bmse000824 1 7 '1D DEPT135' 1 $sample_1 bmse000824 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000824 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000824 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000824 1 11 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000824 1 12 '1D 1H' 1 $sample_1 bmse000824 1 13 '1D 1H' 1 $sample_1 bmse000824 1 14 '1D 1H' 1 $sample_1 bmse000824 1 15 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000824 1 16 '1D 13C' 1 $sample_1 bmse000824 1 17 '1D DEPT90' 1 $sample_1 bmse000824 1 18 '1D DEPT135' 1 $sample_1 bmse000824 1 19 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000824 1 20 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000824 1 21 '2D [1H,1H]-COSY' 1 $sample_1 bmse000824 1 22 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000824 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 bmse000824 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 C6 C 13 86.051 1 C14 bmse000824 1 2 1 1 1 C4 C 13 74.254 1 C15 bmse000824 1 3 1 1 1 C1 C 13 41.648 1 C16 bmse000824 1 4 1 1 1 C5 C 13 89.025 1 C17 bmse000824 1 5 1 1 1 C5 C 13 88.958 1 C17 bmse000824 1 6 1 1 1 C2 C 13 66.738 1 C18 bmse000824 1 7 1 1 1 C2 C 13 66.702 1 C18 bmse000824 1 8 1 1 1 C8 C 13 153.868 1 C19 bmse000824 1 9 1 1 1 C3 C 13 140.187 1 C20 bmse000824 1 10 1 1 1 C7 C 13 118.638 1 C21 bmse000824 1 11 1 1 1 C9 C 13 161.455 1 C22 bmse000824 1 12 1 1 1 C10 C 13 156.526 1 C23 bmse000824 1 13 1 1 1 H31 H 1 6.243 1 H24 bmse000824 1 14 1 1 1 H29 H 1 4.705 1 H25 bmse000824 1 15 1 1 1 H24 H 1 2.762 2 H26 bmse000824 1 16 1 1 1 H24 H 1 2.533 2 H26 bmse000824 1 17 1 1 1 H25 H 1 2.762 2 H27 bmse000824 1 18 1 1 1 H25 H 1 2.533 2 H27 bmse000824 1 19 1 1 1 H30 H 1 4.229 1 H28 bmse000824 1 20 1 1 1 H26 H 1 3.972 1 H29 bmse000824 1 21 1 1 1 H27 H 1 3.972 1 H30 bmse000824 1 22 1 1 1 H28 H 1 8.121 1 H32 bmse000824 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 15 bmse000824 1 1 17 bmse000824 1 2 16 bmse000824 1 2 18 bmse000824 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 bmse000824 _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' 6493.50649350649 bmse000824 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 bmse000824 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 1 2 bmse000824 1 3 bmse000824 1 4 bmse000824 1 5 bmse000824 1 6 bmse000824 1 7 bmse000824 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 bmse000824 1 2 1 0.5 integration bmse000824 1 3 0.6 ? integration bmse000824 1 4 1 0.5 integration bmse000824 1 5 2 0.5 integration bmse000824 1 6 1 0.5 integration bmse000824 1 7 1 0.5 integration bmse000824 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 8.121 s bmse000824 1 2 1 6.243 t bmse000824 1 3 1 4.705 qn bmse000824 1 4 1 4.229 q bmse000824 1 5 1 3.972 t bmse000824 1 6 1 2.763 m bmse000824 1 7 1 2.533 m bmse000824 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 8.121 1 1 1 1 H28 bmse000824 1 2 1 6.243 1 1 1 1 H31 bmse000824 1 3 1 4.705 1 1 1 1 H29 bmse000824 1 4 1 4.229 1 1 1 1 H30 bmse000824 1 5 1 3.972 1 1 1 1 H26 bmse000824 1 5 1 3.972 1 1 1 1 H27 bmse000824 1 6 1 2.763 1 1 1 1 H24 bmse000824 1 6 1 2.763 1 1 1 1 H25 bmse000824 1 7 1 2.533 1 1 1 1 H24 bmse000824 1 7 1 2.533 1 1 1 1 H25 bmse000824 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000824 1 2 bmse000824 1 3 bmse000824 1 4 bmse000824 1 5 bmse000824 1 6 bmse000824 1 7 bmse000824 1 8 bmse000824 1 9 bmse000824 1 10 bmse000824 1 11 bmse000824 1 12 bmse000824 1 13 bmse000824 1 14 bmse000824 1 15 bmse000824 1 16 bmse000824 1 17 bmse000824 1 18 bmse000824 1 19 bmse000824 1 20 bmse000824 1 21 bmse000824 1 22 bmse000824 1 23 bmse000824 1 24 bmse000824 1 25 bmse000824 1 26 bmse000824 1 27 bmse000824 1 28 bmse000824 1 29 bmse000824 1 30 bmse000824 1 31 bmse000824 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 15.00 Height bmse000824 1 2 2.89 Height bmse000824 1 3 4.84 Height bmse000824 1 4 2.95 Height bmse000824 1 5 1.03 Height bmse000824 1 6 2.02 Height bmse000824 1 7 2.14 Height bmse000824 1 8 2.02 Height bmse000824 1 9 1.09 Height bmse000824 1 10 1.35 Height bmse000824 1 11 3.58 Height bmse000824 1 12 3.59 Height bmse000824 1 13 1.45 Height bmse000824 1 14 5.89 Height bmse000824 1 15 9.25 Height bmse000824 1 16 4.88 Height bmse000824 1 17 1.45 Height bmse000824 1 18 1.96 Height bmse000824 1 19 1.82 Height bmse000824 1 20 3.28 Height bmse000824 1 21 2.30 Height bmse000824 1 22 2.38 Height bmse000824 1 23 1.74 Height bmse000824 1 24 1.84 Height bmse000824 1 25 1.91 Height bmse000824 1 26 2.09 Height bmse000824 1 27 2.10 Height bmse000824 1 28 1.71 Height bmse000824 1 29 1.69 Height bmse000824 1 30 1.51 Height bmse000824 1 31 1.46 Height bmse000824 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 8.1208 bmse000824 1 2 1 6.2569 bmse000824 1 3 1 6.2433 bmse000824 1 4 1 6.2293 bmse000824 1 5 1 4.7178 bmse000824 1 6 1 4.7112 bmse000824 1 7 1 4.7053 bmse000824 1 8 1 4.6994 bmse000824 1 9 1 4.6929 bmse000824 1 10 1 4.2399 bmse000824 1 11 1 4.2326 bmse000824 1 12 1 4.2252 bmse000824 1 13 1 4.2178 bmse000824 1 14 1 3.9801 bmse000824 1 15 1 3.9706 bmse000824 1 16 1 3.9612 bmse000824 1 17 1 2.7899 bmse000824 1 18 1 2.7774 bmse000824 1 19 1 2.7757 bmse000824 1 20 1 2.7623 bmse000824 1 21 1 2.7490 bmse000824 1 22 1 2.7475 bmse000824 1 23 1 2.7348 bmse000824 1 24 1 2.5563 bmse000824 1 25 1 2.5493 bmse000824 1 26 1 2.5436 bmse000824 1 27 1 2.5366 bmse000824 1 28 1 2.5284 bmse000824 1 29 1 2.5214 bmse000824 1 30 1 2.5157 bmse000824 1 31 1 2.5088 bmse000824 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 bmse000824 _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 bmse000824 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 bmse000824 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 2 2 bmse000824 2 3 bmse000824 2 4 bmse000824 2 5 bmse000824 2 6 bmse000824 2 7 bmse000824 2 8 bmse000824 2 9 bmse000824 2 10 bmse000824 2 11 bmse000824 2 12 bmse000824 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 1 161.455 bmse000824 2 2 1 156.526 bmse000824 2 3 1 153.868 bmse000824 2 4 1 140.187 bmse000824 2 5 1 118.638 bmse000824 2 6 1 89.025 bmse000824 2 7 1 88.958 bmse000824 2 8 1 86.051 bmse000824 2 9 1 74.254 bmse000824 2 10 1 66.738 bmse000824 2 11 1 66.702 bmse000824 2 12 1 41.648 bmse000824 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 1 161.455 1 1 1 1 C9 bmse000824 2 2 1 156.526 1 1 1 1 C10 bmse000824 2 3 1 153.868 1 1 1 1 C8 bmse000824 2 4 1 140.187 1 1 1 1 C3 bmse000824 2 5 1 118.638 1 1 1 1 C7 bmse000824 2 6 1 89.025 1 1 1 1 C5 bmse000824 2 7 1 88.958 1 1 1 1 C5 bmse000824 2 8 1 86.051 1 1 1 1 C6 bmse000824 2 9 1 74.254 1 1 1 1 C4 bmse000824 2 10 1 66.738 1 1 1 1 C2 bmse000824 2 11 1 66.702 1 1 1 1 C2 bmse000824 2 12 1 41.648 1 1 1 1 C1 bmse000824 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000824 2 2 bmse000824 2 3 bmse000824 2 4 bmse000824 2 5 bmse000824 2 6 bmse000824 2 7 bmse000824 2 8 bmse000824 2 9 bmse000824 2 10 bmse000824 2 11 bmse000824 2 12 bmse000824 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 7.63 Height bmse000824 2 2 7.10 Height bmse000824 2 3 7.43 Height bmse000824 2 4 8.99 Height bmse000824 2 5 7.06 Height bmse000824 2 6 6.90 Height bmse000824 2 7 6.79 Height bmse000824 2 8 12.31 Height bmse000824 2 9 15.00 Height bmse000824 2 10 6.00 Height bmse000824 2 11 5.86 Height bmse000824 2 12 12.20 Height bmse000824 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 1 161.4554 bmse000824 2 2 1 156.5262 bmse000824 2 3 1 153.8678 bmse000824 2 4 1 140.1874 bmse000824 2 5 1 118.6378 bmse000824 2 6 1 89.0246 bmse000824 2 7 1 88.9582 bmse000824 2 8 1 86.0514 bmse000824 2 9 1 74.2537 bmse000824 2 10 1 66.7380 bmse000824 2 11 1 66.7020 bmse000824 2 12 1 41.6476 bmse000824 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 bmse000824 _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 bmse000824 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 bmse000824 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 3 2 bmse000824 3 3 bmse000824 3 4 bmse000824 3 5 bmse000824 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 1 140.189 bmse000824 3 2 1 89.029 bmse000824 3 3 1 88.962 bmse000824 3 4 1 86.053 bmse000824 3 5 1 74.258 bmse000824 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 1 140.189 1 1 1 1 C3 bmse000824 3 2 1 89.029 1 1 1 1 C5 bmse000824 3 3 1 88.962 1 1 1 1 C5 bmse000824 3 4 1 86.053 1 1 1 1 C6 bmse000824 3 5 1 74.258 1 1 1 1 C4 bmse000824 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 bmse000824 _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 bmse000824 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 bmse000824 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 4 2 bmse000824 4 3 bmse000824 4 4 bmse000824 4 5 bmse000824 4 6 bmse000824 4 7 bmse000824 4 8 bmse000824 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 1 140.165 positive bmse000824 4 2 1 89.004 positive bmse000824 4 3 1 88.936 positive bmse000824 4 4 1 86.028 positive bmse000824 4 5 1 74.233 positive bmse000824 4 6 1 66.716 negative bmse000824 4 7 1 66.680 negative bmse000824 4 8 1 41.627 negative bmse000824 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 1 140.165 1 1 1 1 C3 bmse000824 4 2 1 89.004 1 1 1 1 C5 bmse000824 4 3 1 88.936 1 1 1 1 C5 bmse000824 4 4 1 86.028 1 1 1 1 C6 bmse000824 4 5 1 74.233 1 1 1 1 C4 bmse000824 4 6 1 66.716 1 1 1 1 C2 bmse000824 4 7 1 66.680 1 1 1 1 C2 bmse000824 4 8 1 41.627 1 1 1 1 C1 bmse000824 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 bmse000824 _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 bmse000824 5 2 C 13 'Full C' 18854.049891114 bmse000824 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 bmse000824 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 5 2 bmse000824 5 3 bmse000824 5 4 bmse000824 5 5 bmse000824 5 6 bmse000824 5 7 bmse000824 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 8.126 1JCH bmse000824 5 1 2 140.185 1JCH bmse000824 5 2 1 4.233 1JCH bmse000824 5 2 2 89.008 1JCH bmse000824 5 3 1 6.250 1JCH bmse000824 5 3 2 86.077 1JCH bmse000824 5 4 1 4.712 1JCH bmse000824 5 4 2 74.284 1JCH bmse000824 5 5 1 3.975 1JCH bmse000824 5 5 2 66.725 1JCH bmse000824 5 6 1 2.761 1JCH bmse000824 5 6 2 41.683 1JCH bmse000824 5 7 1 2.533 1JCH bmse000824 5 7 2 41.696 1JCH bmse000824 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 8.126 1 1 1 1 H28 bmse000824 5 1 2 140.185 1 1 1 1 C3 bmse000824 5 2 1 4.233 1 1 1 1 H30 bmse000824 5 2 2 89.008 1 1 1 1 C5 bmse000824 5 3 1 6.250 1 1 1 1 H31 bmse000824 5 3 2 86.077 1 1 1 1 C6 bmse000824 5 4 1 4.712 1 1 1 1 H29 bmse000824 5 4 2 74.284 1 1 1 1 C4 bmse000824 5 5 1 3.975 1 1 1 1 H26 bmse000824 5 5 1 3.975 1 1 1 1 H27 bmse000824 5 5 2 66.725 1 1 1 1 C2 bmse000824 5 6 1 2.761 1 1 1 1 H24 bmse000824 5 6 1 2.761 1 1 1 1 H25 bmse000824 5 6 2 41.683 1 1 1 1 C1 bmse000824 5 7 1 2.533 1 1 1 1 H24 bmse000824 5 7 1 2.533 1 1 1 1 H25 bmse000824 5 7 2 41.696 1 1 1 1 C1 bmse000824 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 bmse000824 _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 bmse000824 6 2 C 13 'Full C' 29664.5950108848 bmse000824 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 bmse000824 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000824 6 2 bmse000824 6 3 bmse000824 6 4 bmse000824 6 5 bmse000824 6 6 bmse000824 6 7 bmse000824 6 8 bmse000824 6 9 bmse000824 6 10 bmse000824 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 2.763 LR bmse000824 6 1 2 74.305 LR bmse000824 6 2 1 2.763 LR bmse000824 6 2 2 86.150 LR bmse000824 6 3 1 2.763 LR bmse000824 6 3 2 89.036 LR bmse000824 6 4 1 3.970 LR bmse000824 6 4 2 74.359 LR bmse000824 6 5 1 3.970 LR bmse000824 6 5 2 89.070 LR bmse000824 6 6 1 6.243 LR bmse000824 6 6 2 153.885 LR bmse000824 6 7 1 6.243 LR bmse000824 6 7 2 140.175 LR bmse000824 6 8 1 6.243 LR bmse000824 6 8 2 88.992 LR bmse000824 6 9 1 6.243 LR bmse000824 6 9 2 74.267 LR bmse000824 6 10 1 6.243 LR bmse000824 6 10 2 41.61 LR bmse000824 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 2.763 1 1 1 1 H24 bmse000824 6 1 1 2.763 1 1 1 1 H25 bmse000824 6 1 2 74.305 1 1 1 1 C4 bmse000824 6 2 1 2.763 1 1 1 1 H24 bmse000824 6 2 1 2.763 1 1 1 1 H25 bmse000824 6 2 2 86.150 1 1 1 1 C6 bmse000824 6 3 1 2.763 1 1 1 1 H24 bmse000824 6 3 1 2.763 1 1 1 1 H25 bmse000824 6 3 2 89.036 1 1 1 1 C5 bmse000824 6 4 1 3.970 1 1 1 1 H26 bmse000824 6 4 1 3.970 1 1 1 1 H27 bmse000824 6 4 2 74.359 1 1 1 1 C4 bmse000824 6 5 1 3.970 1 1 1 1 H26 bmse000824 6 5 1 3.970 1 1 1 1 H27 bmse000824 6 5 2 89.070 1 1 1 1 C5 bmse000824 6 6 1 6.243 1 1 1 1 H31 bmse000824 6 6 2 153.885 1 1 1 1 C8 bmse000824 6 7 1 6.243 1 1 1 1 H31 bmse000824 6 7 2 140.175 1 1 1 1 C3 bmse000824 6 8 1 6.243 1 1 1 1 H31 bmse000824 6 8 2 88.992 1 1 1 1 C5 bmse000824 6 9 1 6.243 1 1 1 1 H31 bmse000824 6 9 2 74.267 1 1 1 1 C4 bmse000824 6 10 1 6.243 1 1 1 1 H31 bmse000824 6 10 2 41.61 1 1 1 1 C1 bmse000824 6 stop_ save_