data_bmse000824 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.Details ? _Entry.BMRB_internal_directory_name dGMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _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.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-07 2011-10-07 original BMRB "Original spectra from MMC" bmse000824 2 2011-12-05 2011-12-05 update Author "Assignments by na ?" bmse000824 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000824 4 2012-01-19 2012-01-19 update BMRB "removed existing assignments, existing spectral peaks" bmse000824 5 2012-01-19 2012-01-19 update BMRB "Updating or adding transitions and assignments - again" bmse000824 6 2012-04-05 2012-04-05 update BMRB "removed existing assignments, existing spectral peaks" bmse000824 7 2012-04-05 2012-04-05 update BMRB "Updating or adding transitions and assignments - again" bmse000824 8 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000824 9 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596864 to database loop" bmse000824 10 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000824 11 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000824 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000824 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _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_ save_2-Deoxyguanosine-5-monophosphate _Entity.Sf_category entity _Entity.Sf_framecode 2-Deoxyguanosine-5-monophosphate _Entity.Entry_ID bmse000824 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _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_ 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.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/dGMP/lit/65059.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/dGMP/lit/65059.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P1 P ? ? ? ? 9.8781 2.4346 bmse000824 1 O2 O ? ? ? ? 7.3435 0.6702 bmse000824 1 O3 O ? ? ? ? 6.0873 2.9324 bmse000824 1 O4 O ? ? ? ? 9.0681 1.8482 bmse000824 1 O5 O ? ? ? ? 10.6882 3.0210 bmse000824 1 O6 O ? ? ? ? 10.4645 1.6246 bmse000824 1 O7 O ? ? ? ? 4.2690 -3.3924 bmse000824 1 O8 O ? ? ? ? 9.2917 3.2446 bmse000824 1 N9 N ? ? ? ? 6.0812 -0.5877 bmse000824 1 N10 N ? ? ? ? 4.2690 -0.3925 bmse000824 1 N11 N ? ? ? ? 6.0812 -2.1972 bmse000824 1 N12 N ? ? ? ? 3.4030 -1.8924 bmse000824 1 N13 N ? ? ? ? 2.5369 -0.3925 bmse000824 1 C14 C ? ? ? ? 6.3919 0.3628 bmse000824 1 C15 C ? ? ? ? 6.3947 1.9808 bmse000824 1 C16 C ? ? ? ? 5.8055 1.1728 bmse000824 1 C17 C ? ? ? ? 7.3452 1.6702 bmse000824 1 C18 C ? ? ? ? 8.1552 2.2566 bmse000824 1 C19 C ? ? ? ? 5.1350 -0.8925 bmse000824 1 C20 C ? ? ? ? 6.6648 -1.3924 bmse000824 1 C21 C ? ? ? ? 5.1350 -1.8924 bmse000824 1 C22 C ? ? ? ? 4.2690 -2.3925 bmse000824 1 C23 C ? ? ? ? 3.4030 -0.8925 bmse000824 1 H24 H ? ? ? ? 5.7794 0.2669 bmse000824 1 H25 H ? ? ? ? 5.7825 2.0789 bmse000824 1 H26 H ? ? ? ? 5.3455 1.5885 bmse000824 1 H27 H ? ? ? ? 5.3440 0.7588 bmse000824 1 H28 H ? ? ? ? 7.8972 1.3877 bmse000824 1 H29 H ? ? ? ? 8.5028 2.7700 bmse000824 1 H30 H ? ? ? ? 7.7100 2.6880 bmse000824 1 H31 H ? ? ? ? 6.5030 3.3924 bmse000824 1 H32 H ? ? ? ? 7.2848 -1.3924 bmse000824 1 H33 H ? ? ? ? 4.2690 0.2275 bmse000824 1 H34 H ? ? ? ? 2.0000 -0.7025 bmse000824 1 H35 H ? ? ? ? 2.5369 0.2275 bmse000824 1 H36 H ? ? ? ? 10.2113 1.0586 bmse000824 1 H37 H ? ? ? ? 11.2541 2.7678 bmse000824 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 ? bmse000824 1 O2 O2 ? bmse000824 1 O3 O3 ? bmse000824 1 O4 O4 ? bmse000824 1 O5 O5 ? bmse000824 1 O6 O6 ? bmse000824 1 O7 O7 ? bmse000824 1 O8 O8 ? bmse000824 1 N9 N9 ? bmse000824 1 N10 N10 ? bmse000824 1 N11 N11 ? bmse000824 1 N12 N12 ? bmse000824 1 N13 N13 ? bmse000824 1 C14 C14 ? bmse000824 1 C15 C15 ? bmse000824 1 C16 C16 ? bmse000824 1 C17 C17 ? bmse000824 1 C18 C18 ? bmse000824 1 C19 C19 ? bmse000824 1 C20 C20 ? bmse000824 1 C21 C21 ? bmse000824 1 C22 C22 ? bmse000824 1 C23 C23 ? bmse000824 1 H24 H24 ? bmse000824 1 H25 H25 ? bmse000824 1 H26 H26 ? bmse000824 1 H27 H27 ? bmse000824 1 H28 H28 ? bmse000824 1 H29 H29 ? bmse000824 1 H30 H30 ? bmse000824 1 H31 H31 ? bmse000824 1 H32 H32 ? bmse000824 1 H33 H33 ? bmse000824 1 H34 H34 ? bmse000824 1 H35 H35 ? bmse000824 1 H36 H36 ? bmse000824 1 H37 H37 ? 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P1 O4 ? bmse000824 1 2 covalent SING P1 O5 ? bmse000824 1 3 covalent SING P1 O6 ? bmse000824 1 4 covalent DOUB P1 O8 ? bmse000824 1 5 covalent SING O2 C14 ? bmse000824 1 6 covalent SING O2 C17 ? bmse000824 1 7 covalent SING C15 O3 ? bmse000824 1 8 covalent SING O3 H31 ? bmse000824 1 9 covalent SING O4 C18 ? bmse000824 1 10 covalent SING O5 H37 ? bmse000824 1 11 covalent SING O6 H36 ? bmse000824 1 12 covalent DOUB O7 C22 ? bmse000824 1 13 covalent SING C14 N9 ? bmse000824 1 14 covalent SING N9 C19 ? bmse000824 1 15 covalent SING N9 C20 ? bmse000824 1 16 covalent SING N10 C19 ? bmse000824 1 17 covalent SING N10 C23 ? bmse000824 1 18 covalent SING N10 H33 ? bmse000824 1 19 covalent DOUB N11 C20 ? bmse000824 1 20 covalent SING N11 C21 ? bmse000824 1 21 covalent SING N12 C22 ? bmse000824 1 22 covalent DOUB N12 C23 ? bmse000824 1 23 covalent SING N13 C23 ? bmse000824 1 24 covalent SING N13 H34 ? bmse000824 1 25 covalent SING N13 H35 ? bmse000824 1 26 covalent SING C14 C16 ? bmse000824 1 27 covalent SING C14 H24 ? bmse000824 1 28 covalent SING C15 C16 ? bmse000824 1 29 covalent SING C15 C17 ? bmse000824 1 30 covalent SING C15 H25 ? bmse000824 1 31 covalent SING C16 H26 ? bmse000824 1 32 covalent SING C16 H27 ? bmse000824 1 33 covalent SING C17 C18 ? bmse000824 1 34 covalent SING C17 H28 ? bmse000824 1 35 covalent SING C18 H29 ? bmse000824 1 36 covalent SING C18 H30 ? bmse000824 1 37 covalent DOUB C19 C21 ? bmse000824 1 38 covalent SING C20 H32 ? bmse000824 1 39 covalent SING C21 C22 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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_ 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_err _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_err _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_err _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_err _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_ 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000824 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/dGMP/nmr/bmse000824/1H.5/ "Time-domain (raw spectral data)" ? bmse000824 1 1 standards/dGMP/nmr/bmse000824/spectra_png/1H.5/00.png "Spectral image" ? bmse000824 1 1 standards/dGMP/nmr/bmse000824/spectra_png/1H.5/01.png "Spectral image" ? bmse000824 1 1 standards/dGMP/nmr/bmse000824/spectra_png/1H.5/02.png "Spectral image" ? bmse000824 1 1 standards/dGMP/nmr/bmse000824/spectra_png/1H.5/03.png "Spectral image" ? bmse000824 1 2 standards/dGMP/nmr/bmse000824/1H_2/ "Time-domain (raw spectral data)" ? bmse000824 1 2 standards/dGMP/nmr/bmse000824/spectra_png/1H_2/00.png "Spectral image" ? bmse000824 1 2 standards/dGMP/nmr/bmse000824/spectra_png/1H_2/01.png "Spectral image" ? bmse000824 1 2 standards/dGMP/nmr/bmse000824/spectra_png/1H_2/02.png "Spectral image" ? bmse000824 1 2 standards/dGMP/nmr/bmse000824/spectra_png/1H_2/03.png "Spectral image" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/1H/ "Time-domain (raw spectral data)" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/spectra_png/1H/00.png "Spectral image" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/spectra_png/1H/01.png "Spectral image" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/spectra_png/1H/02.png "Spectral image" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/spectra_png/1H/03.png "Spectral image" ? bmse000824 1 3 standards/dGMP/nmr/bmse000824/spectra_png/1H/04.png "Spectral image" ? bmse000824 1 4 standards/dGMP/nmr/bmse000824/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000824 1 4 standards/dGMP/nmr/bmse000824/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000824 1 4 standards/dGMP/nmr/bmse000824/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000824 1 5 standards/dGMP/nmr/bmse000824/13C/ "Time-domain (raw spectral data)" ? bmse000824 1 5 standards/dGMP/nmr/bmse000824/spectra_png/13C/00.png "Spectral image" ? bmse000824 1 5 standards/dGMP/nmr/bmse000824/spectra_png/13C/01.png "Spectral image" ? bmse000824 1 6 standards/dGMP/nmr/bmse000824/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000824 1 6 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000824 1 6 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000824 1 7 standards/dGMP/nmr/bmse000824/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000824 1 7 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000824 1 7 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000824 1 8 standards/dGMP/nmr/bmse000824/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000824 1 8 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000824 1 8 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000824 1 9 standards/dGMP/nmr/bmse000824/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000824 1 9 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000824 1 9 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000824 1 10 standards/dGMP/nmr/bmse000824/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000824 1 10 standards/dGMP/nmr/bmse000824/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000824 1 10 standards/dGMP/nmr/bmse000824/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000824 1 11 standards/dGMP/nmr/bmse000824/1H_13C_HSQC_SW_small/ "Time-domain (raw spectral data)" ? bmse000824 1 12 standards/dGMP/nmr/bmse000824/1H.5_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 12 standards/dGMP/nmr/bmse000824/spectra_png/1H.5_alt_pH/00.png "Spectral image" ? bmse000824 1 12 standards/dGMP/nmr/bmse000824/spectra_png/1H.5_alt_pH/01.png "Spectral image" ? bmse000824 1 12 standards/dGMP/nmr/bmse000824/spectra_png/1H.5_alt_pH/02.png "Spectral image" ? bmse000824 1 12 standards/dGMP/nmr/bmse000824/spectra_png/1H.5_alt_pH/03.png "Spectral image" ? bmse000824 1 13 standards/dGMP/nmr/bmse000824/1H_2_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 13 standards/dGMP/nmr/bmse000824/spectra_png/1H_2_alt_pH/00.png "Spectral image" ? bmse000824 1 13 standards/dGMP/nmr/bmse000824/spectra_png/1H_2_alt_pH/01.png "Spectral image" ? bmse000824 1 13 standards/dGMP/nmr/bmse000824/spectra_png/1H_2_alt_pH/02.png "Spectral image" ? bmse000824 1 13 standards/dGMP/nmr/bmse000824/spectra_png/1H_2_alt_pH/03.png "Spectral image" ? bmse000824 1 14 standards/dGMP/nmr/bmse000824/1H_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 14 standards/dGMP/nmr/bmse000824/spectra_png/1H_alt_pH/00.png "Spectral image" ? bmse000824 1 14 standards/dGMP/nmr/bmse000824/spectra_png/1H_alt_pH/01.png "Spectral image" ? bmse000824 1 14 standards/dGMP/nmr/bmse000824/spectra_png/1H_alt_pH/02.png "Spectral image" ? bmse000824 1 14 standards/dGMP/nmr/bmse000824/spectra_png/1H_alt_pH/03.png "Spectral image" ? bmse000824 1 15 standards/dGMP/nmr/bmse000824/HH_TOCSY_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 15 standards/dGMP/nmr/bmse000824/spectra_png/HH_TOCSY_alt_pH/00.png "Spectral image" ? bmse000824 1 15 standards/dGMP/nmr/bmse000824/spectra_png/HH_TOCSY_alt_pH/01.png "Spectral image" ? bmse000824 1 16 standards/dGMP/nmr/bmse000824/13C_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 16 standards/dGMP/nmr/bmse000824/spectra_png/13C_alt_pH/00.png "Spectral image" ? bmse000824 1 16 standards/dGMP/nmr/bmse000824/spectra_png/13C_alt_pH/01.png "Spectral image" ? bmse000824 1 16 standards/dGMP/nmr/bmse000824/spectra_png/13C_alt_pH/02.png "Spectral image" ? bmse000824 1 17 standards/dGMP/nmr/bmse000824/DEPT_90_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 17 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_90_alt_pH/00.png "Spectral image" ? bmse000824 1 17 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_90_alt_pH/01.png "Spectral image" ? bmse000824 1 18 standards/dGMP/nmr/bmse000824/DEPT_135_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 18 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_135_alt_pH/00.png "Spectral image" ? bmse000824 1 18 standards/dGMP/nmr/bmse000824/spectra_png/DEPT_135_alt_pH/01.png "Spectral image" ? bmse000824 1 19 standards/dGMP/nmr/bmse000824/1H_13C_HSQC_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 19 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HSQC_alt_pH/00.png "Spectral image" ? bmse000824 1 19 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HSQC_alt_pH/01.png "Spectral image" ? bmse000824 1 20 standards/dGMP/nmr/bmse000824/1H_13C_HMBC_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 20 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HMBC_alt_pH/00.png "Spectral image" ? bmse000824 1 20 standards/dGMP/nmr/bmse000824/spectra_png/1H_13C_HMBC_alt_pH/01.png "Spectral image" ? bmse000824 1 21 standards/dGMP/nmr/bmse000824/HH_COSY_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 21 standards/dGMP/nmr/bmse000824/spectra_png/HH_COSY_alt_pH/00.png "Spectral image" ? bmse000824 1 21 standards/dGMP/nmr/bmse000824/spectra_png/HH_COSY_alt_pH/01.png "Spectral image" ? bmse000824 1 22 standards/dGMP/nmr/bmse000824/1H_13C_HSQC_SW_small_alt_pH/ "Time-domain (raw spectral data)" ? bmse000824 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 86.051 ? ? 1 ? ? ? C14 ? bmse000824 1 2 1 1 1 C15 C 13 74.254 ? ? 1 ? ? ? C15 ? bmse000824 1 3 1 1 1 C16 C 13 41.648 ? ? 1 ? ? ? C16 ? bmse000824 1 4 1 1 1 C17 C 13 89.025 ? ? 1 ? ? ? C17 ? bmse000824 1 5 1 1 1 C17 C 13 88.958 ? ? 1 ? ? ? C17 ? bmse000824 1 6 1 1 1 C18 C 13 66.738 ? ? 1 ? ? ? C18 ? bmse000824 1 7 1 1 1 C18 C 13 66.702 ? ? 1 ? ? ? C18 ? bmse000824 1 8 1 1 1 C19 C 13 153.868 ? ? 1 ? ? ? C19 ? bmse000824 1 9 1 1 1 C20 C 13 140.187 ? ? 1 ? ? ? C20 ? bmse000824 1 10 1 1 1 C21 C 13 118.638 ? ? 1 ? ? ? C21 ? bmse000824 1 11 1 1 1 C22 C 13 161.455 ? ? 1 ? ? ? C22 ? bmse000824 1 12 1 1 1 C23 C 13 156.526 ? ? 1 ? ? ? C23 ? bmse000824 1 13 1 1 1 H24 H 1 6.243 ? ? 1 ? ? ? H24 ? bmse000824 1 14 1 1 1 H25 H 1 4.705 ? ? 1 ? ? ? H25 ? bmse000824 1 15 1 1 1 H26 H 1 2.762 ? ? 2 ? ? ? H26 ? bmse000824 1 16 1 1 1 H26 H 1 2.533 ? ? 2 ? ? ? H26 ? bmse000824 1 17 1 1 1 H27 H 1 2.762 ? ? 2 ? ? ? H27 ? bmse000824 1 18 1 1 1 H27 H 1 2.533 ? ? 2 ? ? ? H27 ? bmse000824 1 19 1 1 1 H28 H 1 4.229 ? ? 1 ? ? ? H28 ? bmse000824 1 20 1 1 1 H29 H 1 3.972 ? ? 1 ? ? ? H29 ? bmse000824 1 21 1 1 1 H30 H 1 3.972 ? ? 1 ? ? ? H30 ? bmse000824 1 22 1 1 1 H32 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.121 ? ? ? 1 1 1 1 H32 ? bmse000824 1 2 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 1 3 1 ? ? 4.705 ? ? ? 1 1 1 1 H25 ? bmse000824 1 4 1 ? ? 4.229 ? ? ? 1 1 1 1 H28 ? bmse000824 1 5 1 ? ? 3.972 ? ? ? 1 1 1 1 H29 ? bmse000824 1 5 1 ? ? 3.972 ? ? ? 1 1 1 1 H30 ? bmse000824 1 6 1 ? ? 2.763 ? ? ? 1 1 1 1 H26 ? bmse000824 1 6 1 ? ? 2.763 ? ? ? 1 1 1 1 H27 ? bmse000824 1 7 1 ? ? 2.533 ? ? ? 1 1 1 1 H26 ? bmse000824 1 7 1 ? ? 2.533 ? ? ? 1 1 1 1 H27 ? bmse000824 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 161.455 ? ? ? 1 1 1 1 C22 ? bmse000824 2 2 1 ? ? 156.526 ? ? ? 1 1 1 1 C23 ? bmse000824 2 3 1 ? ? 153.868 ? ? ? 1 1 1 1 C19 ? bmse000824 2 4 1 ? ? 140.187 ? ? ? 1 1 1 1 C20 ? bmse000824 2 5 1 ? ? 118.638 ? ? ? 1 1 1 1 C21 ? bmse000824 2 6 1 ? ? 89.025 ? ? ? 1 1 1 1 C17 ? bmse000824 2 7 1 ? ? 88.958 ? ? ? 1 1 1 1 C17 ? bmse000824 2 8 1 ? ? 86.051 ? ? ? 1 1 1 1 C14 ? bmse000824 2 9 1 ? ? 74.254 ? ? ? 1 1 1 1 C15 ? bmse000824 2 10 1 ? ? 66.738 ? ? ? 1 1 1 1 C18 ? bmse000824 2 11 1 ? ? 66.702 ? ? ? 1 1 1 1 C18 ? bmse000824 2 12 1 ? ? 41.648 ? ? ? 1 1 1 1 C16 ? bmse000824 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 140.189 ? ? ? 1 1 1 1 C20 ? bmse000824 3 2 1 ? ? 89.029 ? ? ? 1 1 1 1 C17 ? bmse000824 3 3 1 ? ? 88.962 ? ? ? 1 1 1 1 C17 ? bmse000824 3 4 1 ? ? 86.053 ? ? ? 1 1 1 1 C14 ? bmse000824 3 5 1 ? ? 74.258 ? ? ? 1 1 1 1 C15 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 140.165 ? ? ? 1 1 1 1 C20 ? bmse000824 4 2 1 ? ? 89.004 ? ? ? 1 1 1 1 C17 ? bmse000824 4 3 1 ? ? 88.936 ? ? ? 1 1 1 1 C17 ? bmse000824 4 4 1 ? ? 86.028 ? ? ? 1 1 1 1 C14 ? bmse000824 4 5 1 ? ? 74.233 ? ? ? 1 1 1 1 C15 ? bmse000824 4 6 1 ? ? 66.716 ? ? ? 1 1 1 1 C18 ? bmse000824 4 7 1 ? ? 66.680 ? ? ? 1 1 1 1 C18 ? bmse000824 4 8 1 ? ? 41.627 ? ? ? 1 1 1 1 C16 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.126 ? ? ? 1 1 1 1 H32 ? bmse000824 5 1 2 ? ? 140.185 ? ? ? 1 1 1 1 C20 ? bmse000824 5 2 1 ? ? 4.233 ? ? ? 1 1 1 1 H28 ? bmse000824 5 2 2 ? ? 89.008 ? ? ? 1 1 1 1 C17 ? bmse000824 5 3 1 ? ? 6.250 ? ? ? 1 1 1 1 H24 ? bmse000824 5 3 2 ? ? 86.077 ? ? ? 1 1 1 1 C14 ? bmse000824 5 4 1 ? ? 4.712 ? ? ? 1 1 1 1 H25 ? bmse000824 5 4 2 ? ? 74.284 ? ? ? 1 1 1 1 C15 ? bmse000824 5 5 1 ? ? 3.975 ? ? ? 1 1 1 1 H29 ? bmse000824 5 5 1 ? ? 3.975 ? ? ? 1 1 1 1 H30 ? bmse000824 5 5 2 ? ? 66.725 ? ? ? 1 1 1 1 C18 ? bmse000824 5 6 1 ? ? 2.761 ? ? ? 1 1 1 1 H26 ? bmse000824 5 6 1 ? ? 2.761 ? ? ? 1 1 1 1 H27 ? bmse000824 5 6 2 ? ? 41.683 ? ? ? 1 1 1 1 C16 ? bmse000824 5 7 1 ? ? 2.533 ? ? ? 1 1 1 1 H26 ? bmse000824 5 7 1 ? ? 2.533 ? ? ? 1 1 1 1 H27 ? bmse000824 5 7 2 ? ? 41.696 ? ? ? 1 1 1 1 C16 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000824 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 2.763 ? ? ? 1 1 1 1 H26 ? bmse000824 6 1 1 ? ? 2.763 ? ? ? 1 1 1 1 H27 ? bmse000824 6 1 2 ? ? 74.305 ? ? ? 1 1 1 1 C15 ? bmse000824 6 2 1 ? ? 2.763 ? ? ? 1 1 1 1 H26 ? bmse000824 6 2 1 ? ? 2.763 ? ? ? 1 1 1 1 H27 ? bmse000824 6 2 2 ? ? 86.150 ? ? ? 1 1 1 1 C14 ? bmse000824 6 3 1 ? ? 2.763 ? ? ? 1 1 1 1 H26 ? bmse000824 6 3 1 ? ? 2.763 ? ? ? 1 1 1 1 H27 ? bmse000824 6 3 2 ? ? 89.036 ? ? ? 1 1 1 1 C17 ? bmse000824 6 4 1 ? ? 3.970 ? ? ? 1 1 1 1 H29 ? bmse000824 6 4 1 ? ? 3.970 ? ? ? 1 1 1 1 H30 ? bmse000824 6 4 2 ? ? 74.359 ? ? ? 1 1 1 1 C15 ? bmse000824 6 5 1 ? ? 3.970 ? ? ? 1 1 1 1 H29 ? bmse000824 6 5 1 ? ? 3.970 ? ? ? 1 1 1 1 H30 ? bmse000824 6 5 2 ? ? 89.070 ? ? ? 1 1 1 1 C17 ? bmse000824 6 6 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 6 6 2 ? ? 153.885 ? ? ? 1 1 1 1 C19 ? bmse000824 6 7 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 6 7 2 ? ? 140.175 ? ? ? 1 1 1 1 C20 ? bmse000824 6 8 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 6 8 2 ? ? 88.992 ? ? ? 1 1 1 1 C17 ? bmse000824 6 9 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 6 9 2 ? ? 74.267 ? ? ? 1 1 1 1 C15 ? bmse000824 6 10 1 ? ? 6.243 ? ? ? 1 1 1 1 H24 ? bmse000824 6 10 2 ? ? 41.61 ? ? ? 1 1 1 1 C16 ? bmse000824 6 stop_ save_