data_bmse000210 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000210 _Entry.Title 2_deoxyguanosine_5_triphosphate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-11-02 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 2_deoxyguanosine_5_triphosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000210 2 Ian Lewis ? ? bmse000210 3 Gareth Westler ? ? bmse000210 4 Mark Anderson E. ? bmse000210 5 John Markley L. ? bmse000210 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 24 bmse000210 "1H chemical shifts" 10 bmse000210 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000210 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000210 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000210 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000210 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000210 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000210 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000210 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000210 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000210 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000210 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000210 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000210 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000210 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000210 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000210 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000210 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000210 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000210 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165026 to database loop" bmse000210 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000210 21 2012-11-02 2012-11-02 update BMRB "removed existing spectral peaks" bmse000210 22 2012-11-02 2012-11-02 update BMRB "Updating assignments with fixed assignment file" bmse000210 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000210 _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. ? bmse000210 1 2 T. Barrett T. ? ? bmse000210 1 3 D. Benson D. A. ? bmse000210 1 4 S. Bryant S. H. ? bmse000210 1 5 K. Canese K. ? ? bmse000210 1 6 V. Chetvenin V. ? ? bmse000210 1 7 D. Church D. M. ? bmse000210 1 8 M. DiCuccio M. ? ? bmse000210 1 9 R. Edgar R. ? ? bmse000210 1 10 S. Federhen S. ? ? bmse000210 1 11 L. Geer L. Y. ? bmse000210 1 12 W. Helmberg W. ? ? bmse000210 1 13 Y. Kapustin Y. ? ? bmse000210 1 14 D. Kenton D. L. ? bmse000210 1 15 O. Khovayko O. ? ? bmse000210 1 16 D. Lipman D. J. ? bmse000210 1 17 T. Madden T. L. ? bmse000210 1 18 D. Maglott D. R. ? bmse000210 1 19 J. Ostell J. ? ? bmse000210 1 20 K. Pruitt K. D. ? bmse000210 1 21 G. Schuler G. D. ? bmse000210 1 22 L. Schriml L. M. ? bmse000210 1 23 E. Sequeira E. ? ? bmse000210 1 24 S. Sherry S. T. ? bmse000210 1 25 K. Sirotkin K. ? ? bmse000210 1 26 A. Souvorov A. ? ? bmse000210 1 27 G. Starchenko G. ? ? bmse000210 1 28 T. Suzek T. O. ? bmse000210 1 29 R. Tatusov R. ? ? bmse000210 1 30 T. Tatusova T. A. ? bmse000210 1 31 L. Bagner L. ? ? bmse000210 1 32 E. Yaschenko E. ? ? bmse000210 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000210 _Assembly.ID 1 _Assembly.Name "2'-Deoxyguanosine 5'-triphosphate" _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_triphosphate 1 $2_deoxyguanosine_5_triphosphate yes native no no . . . bmse000210 1 stop_ save_ save_2_deoxyguanosine_5_triphosphate _Entity.Sf_category entity _Entity.Sf_framecode 2_deoxyguanosine_5_triphosphate _Entity.Entry_ID bmse000210 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "2'-Deoxyguanosine 5'-triphosphate" _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 bmse000210 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 bmse000210 _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_triphosphate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000210 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 bmse000210 _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_triphosphate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000210 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000210 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "2'-Deoxyguanosine 5'-triphosphate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(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 H16 N5 O13 P3' _Chem_comp.Formula_weight 507.1810230000 _Chem_comp.Formula_mono_iso_wt_nat 506.995745157 _Chem_comp.Formula_mono_iso_wt_13C 517.029293535 _Chem_comp.Formula_mono_iso_wt_15N 511.980919623 _Chem_comp.Formula_mono_iso_wt_13C_15N 522.0144680009 _Chem_comp.Image_file_name standards/2_deoxyguanosine_5_triphosphate/lit/207063.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/2_deoxyguanosine_5_triphosphate/lit/207063.mol _Chem_comp.Struct_file_format mol _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 "Deoxyguanosine triphosphate" synonym bmse000210 1 "Guanosine, 2'-deoxy-, 5'-(tetrahydrogen triphosphate)" synonym bmse000210 1 Deoxy-GTP synonym bmse000210 1 "Deoxyguanosine 5'-triphosphate" synonym bmse000210 1 "2'-Deoxyguanosine 5'-(tetrahydrogen triphosphate)" synonym bmse000210 1 "2'-Deoxyguanosine triphosphate" synonym bmse000210 1 dGTP synonym bmse000210 1 "Guanosine 5'-(tetrahydrogen triphosphate), 2'-deoxy- (9CI)" synonym bmse000210 1 "Guanosine 2'-deoxy-, 5'-triphosphate" synonym bmse000210 1 "5'-DGTP" synonym bmse000210 1 "2'-Deoxyguanosine 5'-triphosphate" synonym bmse000210 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-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000210 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000210 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000210 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000210 1 ; [[[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000210 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O bmse000210 1 canonical C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O bmse000210 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 C1 C ? ? ? ? 6.6648 -4.2536 bmse000210 1 C2 C ? ? ? ? 7.3435 -2.1910 bmse000210 1 C3 C ? ? ? ? 6.0873 0.0713 bmse000210 1 C4 C ? ? ? ? 5.1350 -4.7536 bmse000210 1 C5 C ? ? ? ? 5.1350 -3.7536 bmse000210 1 C6 C ? ? ? ? 4.2690 -5.2536 bmse000210 1 C7 C ? ? ? ? 3.4030 -3.7536 bmse000210 1 C8 C ? ? ? ? 7.3452 -1.1910 bmse000210 1 C9 C ? ? ? ? 6.3919 -2.4984 bmse000210 1 C10 C ? ? ? ? 6.3947 -0.8803 bmse000210 1 N11 N ? ? ? ? 2.5369 -3.2536 bmse000210 1 N12 N ? ? ? ? 6.0812 -5.0583 bmse000210 1 N13 N ? ? ? ? 4.2690 -3.2536 bmse000210 1 N14 N ? ? ? ? 3.4030 -4.7536 bmse000210 1 N15 N ? ? ? ? 6.0812 -3.4489 bmse000210 1 O16 O ? ? ? ? 4.2690 -6.2536 bmse000210 1 O17 O ? ? ? ? 8.1552 -0.6046 bmse000210 1 O18 O ? ? ? ? 6.8691 6.1036 bmse000210 1 O19 O ? ? ? ? 8.1280 5.4594 bmse000210 1 O20 O ? ? ? ? 7.4020 2.0722 bmse000210 1 O21 O ? ? ? ? 6.0714 4.1288 bmse000210 1 O22 O ? ? ? ? 6.2249 4.8446 bmse000210 1 O23 O ? ? ? ? 5.4988 1.4575 bmse000210 1 O24 O ? ? ? ? 7.5554 2.7880 bmse000210 1 O25 O ? ? ? ? 5.8055 -1.6883 bmse000210 1 O26 O ? ? ? ? 6.7577 0.8132 bmse000210 1 O27 O ? ? ? ? 7.4838 4.2004 bmse000210 1 O28 O ? ? ? ? 6.1430 2.7164 bmse000210 1 P29 P ? ? ? ? 7.1765 5.1520 bmse000210 1 P30 P ? ? ? ? 6.4504 1.7648 bmse000210 1 P31 P ? ? ? ? 6.8134 3.4584 bmse000210 1 H32 H ? ? ? ? 7.2848 -4.2536 bmse000210 1 H33 H ? ? ? ? 7.4713 -2.7977 bmse000210 1 H34 H ? ? ? ? 7.9602 -2.1272 bmse000210 1 H35 H ? ? ? ? 5.7065 0.5605 bmse000210 1 H36 H ? ? ? ? 5.5394 -0.2189 bmse000210 1 H37 H ? ? ? ? 7.2493 -0.5785 bmse000210 1 H38 H ? ? ? ? 5.7794 -2.5943 bmse000210 1 H39 H ? ? ? ? 5.7825 -0.7823 bmse000210 1 H40 H ? ? ? ? 2.0000 -3.5636 bmse000210 1 H41 H ? ? ? ? 2.5369 -2.6336 bmse000210 1 H42 H ? ? ? ? 3.7321 -6.5636 bmse000210 1 H43 H ? ? ? ? 8.7212 -0.8578 bmse000210 1 H44 H ? ? ? ? 7.2847 6.5636 bmse000210 1 H45 H ? ? ? ? 8.5881 5.0437 bmse000210 1 H46 H ? ? ? ? 7.8620 1.6566 bmse000210 1 H47 H ? ? ? ? 5.4814 3.9383 bmse000210 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000210 1 C2 C2 BMRB bmse000210 1 C3 C3 BMRB bmse000210 1 C4 C4 BMRB bmse000210 1 C5 C5 BMRB bmse000210 1 C6 C6 BMRB bmse000210 1 C7 C7 BMRB bmse000210 1 C8 C8 BMRB bmse000210 1 C9 C9 BMRB bmse000210 1 C10 C10 BMRB bmse000210 1 N11 N11 BMRB bmse000210 1 N12 N12 BMRB bmse000210 1 N13 N13 BMRB bmse000210 1 N14 N14 BMRB bmse000210 1 N15 N15 BMRB bmse000210 1 O16 O16 BMRB bmse000210 1 O17 O17 BMRB bmse000210 1 O18 O18 BMRB bmse000210 1 O19 O19 BMRB bmse000210 1 O20 O20 BMRB bmse000210 1 O21 O21 BMRB bmse000210 1 O22 O22 BMRB bmse000210 1 O23 O23 BMRB bmse000210 1 O24 O24 BMRB bmse000210 1 O25 O25 BMRB bmse000210 1 O26 O26 BMRB bmse000210 1 O27 O27 BMRB bmse000210 1 O28 O28 BMRB bmse000210 1 P29 P29 BMRB bmse000210 1 P30 P30 BMRB bmse000210 1 P31 P31 BMRB bmse000210 1 H32 H32 BMRB bmse000210 1 H33 H33 BMRB bmse000210 1 H34 H34 BMRB bmse000210 1 H35 H35 BMRB bmse000210 1 H36 H36 BMRB bmse000210 1 H37 H37 BMRB bmse000210 1 H38 H38 BMRB bmse000210 1 H39 H39 BMRB bmse000210 1 H40 H40 BMRB bmse000210 1 H41 H41 BMRB bmse000210 1 H42 H42 BMRB bmse000210 1 H43 H43 BMRB bmse000210 1 H44 H44 BMRB bmse000210 1 H45 H45 BMRB bmse000210 1 H46 H46 BMRB bmse000210 1 H47 H47 BMRB bmse000210 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 DOUB C1 N12 ? bmse000210 1 2 covalent SING C1 N15 ? bmse000210 1 3 covalent SING C1 H32 ? bmse000210 1 4 covalent SING C2 C8 ? bmse000210 1 5 covalent SING C2 C9 ? bmse000210 1 6 covalent SING C2 H33 ? bmse000210 1 7 covalent SING C2 H34 ? bmse000210 1 8 covalent SING C10 C3 ? bmse000210 1 9 covalent SING C3 O26 ? bmse000210 1 10 covalent SING C3 H35 ? bmse000210 1 11 covalent SING C3 H36 ? bmse000210 1 12 covalent DOUB C4 C5 ? bmse000210 1 13 covalent SING C4 C6 ? bmse000210 1 14 covalent SING C4 N12 ? bmse000210 1 15 covalent SING C5 N13 ? bmse000210 1 16 covalent SING C5 N15 ? bmse000210 1 17 covalent DOUB C6 N14 ? bmse000210 1 18 covalent SING C6 O16 ? bmse000210 1 19 covalent SING C7 N11 ? bmse000210 1 20 covalent DOUB C7 N13 ? bmse000210 1 21 covalent SING C7 N14 ? bmse000210 1 22 covalent SING C8 C10 ? bmse000210 1 23 covalent SING C8 O17 ? bmse000210 1 24 covalent SING C8 H37 ? bmse000210 1 25 covalent SING C9 N15 ? bmse000210 1 26 covalent SING C9 O25 ? bmse000210 1 27 covalent SING C9 H38 ? bmse000210 1 28 covalent SING C10 O25 ? bmse000210 1 29 covalent SING C10 H39 ? bmse000210 1 30 covalent SING N11 H40 ? bmse000210 1 31 covalent SING N11 H41 ? bmse000210 1 32 covalent SING O16 H42 ? bmse000210 1 33 covalent SING O17 H43 ? bmse000210 1 34 covalent SING O18 P29 ? bmse000210 1 35 covalent SING O18 H44 ? bmse000210 1 36 covalent SING O19 P29 ? bmse000210 1 37 covalent SING O19 H45 ? bmse000210 1 38 covalent SING O20 P30 ? bmse000210 1 39 covalent SING O20 H46 ? bmse000210 1 40 covalent SING O21 P31 ? bmse000210 1 41 covalent SING O21 H47 ? bmse000210 1 42 covalent DOUB O22 P29 ? bmse000210 1 43 covalent DOUB O23 P30 ? bmse000210 1 44 covalent DOUB O24 P31 ? bmse000210 1 45 covalent SING O26 P30 ? bmse000210 1 46 covalent SING O27 P29 ? bmse000210 1 47 covalent SING O27 P31 ? bmse000210 1 48 covalent SING O28 P30 ? bmse000210 1 49 covalent SING O28 P31 ? bmse000210 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 85165026 sid ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no PubChem 207063 sid ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no PubChem 65103 cid ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no PubChem 3581 sid ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no KEGG C00286 "compound ID" ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no "CAS Registry" 2564-35-4 "registry number" ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no CHEBI 16497 ? ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no EINECS 219-887-2 ? ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 1 no PDB DGT "Chemical Component" ? "2'-Deoxyguanosine 5'-triphosphate" ? "matching entry" ? bmse000210 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 bmse000210 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000210 _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 dGTP "natural abundance" 1 $2_deoxyguanosine_5_triphosphate ? Solute Saturated ? ? 1 ? Fluka "2'-Deoxyguanosine 5'-triphosphate Dilithium salt" 22705203 bmse000210 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000210 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000210 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000210 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000210 1 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 bmse000210 _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 bmse000210 1 temperature 298 ? K bmse000210 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000210 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000210 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000210 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000210 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000210 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000210 2 Processing bmse000210 2 "Data analysis" bmse000210 2 "Peak picking" bmse000210 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000210 _Software.ID 3 _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" ? ? bmse000210 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000210 3 Processing bmse000210 3 "Data analysis" bmse000210 3 "Peak picking" bmse000210 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000210 _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 ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000210 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/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/1H/* "Time-domain (raw spectral data)" ? bmse000210 1 1 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/1H.list "Peak lists" ? bmse000210 1 1 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/1H.png "Spectral image" ? bmse000210 1 2 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000210 1 2 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000210 1 2 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000210 1 3 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/13C/* "Time-domain (raw spectral data)" ? bmse000210 1 3 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/13C.list "Peak lists" ? bmse000210 1 3 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/13C.png "Spectral image" ? bmse000210 1 4 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000210 1 4 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/DEPT_90.list "Peak lists" ? bmse000210 1 4 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/DEPT_90.png "Spectral image" ? bmse000210 1 5 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000210 1 5 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/DEPT_135.list "Peak lists" ? bmse000210 1 5 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/DEPT_135.png "Spectral image" ? bmse000210 1 6 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000210 1 6 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000210 1 6 standards/2_deoxyguanosine_5_triphosphate/nmr/bmse000210/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000210 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 bmse000210 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000210 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000210 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 bmse000210 _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 bmse000210 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000210 1 3 "1D 13C" 1 $sample_1 bmse000210 1 4 "1D DEPT90" 1 $sample_1 bmse000210 1 5 "1D DEPT135" 1 $sample_1 bmse000210 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000210 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_3 ? ? bmse000210 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 C1 C 13 140.177 ? ? 1 ? ? ? C1 ? bmse000210 1 2 1 1 1 C2 C 13 41.470 ? ? 1 ? ? ? C2 ? bmse000210 1 3 1 1 1 C3 C 13 68.084 ? ? 1 ? ? ? C3 ? bmse000210 1 4 1 1 1 C3 C 13 68.030 ? ? 1 ? ? ? C3 ? bmse000210 1 5 1 1 1 C4 C 13 156.548 ? ? 4 ? ? ? C4 ? bmse000210 1 6 1 1 1 C4 C 13 153.920 ? ? 4 ? ? ? C4 ? bmse000210 1 7 1 1 1 C4 C 13 118.709 ? ? 4 ? ? ? C4 ? bmse000210 1 8 1 1 1 C5 C 13 156.548 ? ? 4 ? ? ? C5 ? bmse000210 1 9 1 1 1 C5 C 13 153.920 ? ? 4 ? ? ? C5 ? bmse000210 1 10 1 1 1 C5 C 13 118.709 ? ? 4 ? ? ? C5 ? bmse000210 1 11 1 1 1 C6 C 13 161.599 ? ? 1 ? ? ? C6 ? bmse000210 1 12 1 1 1 C7 C 13 156.548 ? ? 4 ? ? ? C7 ? bmse000210 1 13 1 1 1 C7 C 13 153.920 ? ? 4 ? ? ? C7 ? bmse000210 1 14 1 1 1 C7 C 13 118.709 ? ? 4 ? ? ? C7 ? bmse000210 1 15 1 1 1 C8 C 13 73.591 ? ? 1 ? ? ? C8 ? bmse000210 1 16 1 1 1 C8 C 13 73.426 ? ? 1 ? ? ? C8 ? bmse000210 1 17 1 1 1 C9 C 13 88.336 ? ? 4 ? ? ? C9 ? bmse000210 1 18 1 1 1 C9 C 13 88.250 ? ? 4 ? ? ? C9 ? bmse000210 1 19 1 1 1 C9 C 13 86.122 ? ? 4 ? ? ? C9 ? bmse000210 1 20 1 1 1 C9 C 13 85.966 ? ? 4 ? ? ? C9 ? bmse000210 1 21 1 1 1 C10 C 13 88.336 ? ? 4 ? ? ? C10 ? bmse000210 1 22 1 1 1 C10 C 13 88.250 ? ? 4 ? ? ? C10 ? bmse000210 1 23 1 1 1 C10 C 13 86.122 ? ? 4 ? ? ? C10 ? bmse000210 1 24 1 1 1 C10 C 13 85.966 ? ? 4 ? ? ? C10 ? bmse000210 1 25 1 1 1 H32 H 1 8.080 ? ? 1 ? ? ? H32 ? bmse000210 1 26 1 1 1 H33 H 1 2.751 ? ? 4 ? ? ? H33 ? bmse000210 1 27 1 1 1 H33 H 1 2.521 ? ? 4 ? ? ? H33 ? bmse000210 1 28 1 1 1 H34 H 1 2.751 ? ? 4 ? ? ? H34 ? bmse000210 1 29 1 1 1 H34 H 1 2.521 ? ? 4 ? ? ? H34 ? bmse000210 1 30 1 1 1 H35 H 1 4.236 ? ? 4 ? ? ? H35 ? bmse000210 1 31 1 1 1 H36 H 1 4.236 ? ? 4 ? ? ? H36 ? bmse000210 1 32 1 1 1 H37 H 1 4.236 ? ? 4 ? ? ? H37 ? bmse000210 1 33 1 1 1 H38 H 1 6.267 ? ? 4 ? ? ? H38 ? bmse000210 1 34 1 1 1 H39 H 1 6.267 ? ? 4 ? ? ? H39 ? bmse000210 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 bmse000210 _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" ? 4807.69230769231 ? ? bmse000210 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 2 $software_2 ? ? bmse000210 1 3 $software_3 ? ? bmse000210 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000210 1 2 ? ? bmse000210 1 3 ? ? bmse000210 1 4 ? ? bmse000210 1 5 ? ? bmse000210 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 bmse000210 1 2 1 0.5 integration bmse000210 1 3 3 0.5 integration bmse000210 1 4 1 0.5 integration bmse000210 1 5 1 0.5 integration bmse000210 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 8.080 ? ? ? s bmse000210 1 2 1 6.267 ? ? ? t bmse000210 1 3 1 4.236 ? ? ? m bmse000210 1 4 1 2.751 ? ? ? m bmse000210 1 5 1 2.521 ? ? ? m bmse000210 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 ? ? 8.080 ? ? ? 1 1 1 1 H32 ? bmse000210 1 2 1 ? ? 6.267 ? ? ? 1 1 1 1 H38 ? bmse000210 1 2 1 ? ? 6.267 ? ? ? 1 1 1 1 H39 ? bmse000210 1 3 1 ? ? 4.236 ? ? ? 1 1 1 1 H35 ? bmse000210 1 3 1 ? ? 4.236 ? ? ? 1 1 1 1 H36 ? bmse000210 1 3 1 ? ? 4.236 ? ? ? 1 1 1 1 H37 ? bmse000210 1 4 1 ? ? 2.751 ? ? ? 1 1 1 1 H33 ? bmse000210 1 4 1 ? ? 2.751 ? ? ? 1 1 1 1 H34 ? bmse000210 1 5 1 ? ? 2.521 ? ? ? 1 1 1 1 H33 ? bmse000210 1 5 1 ? ? 2.521 ? ? ? 1 1 1 1 H34 ? bmse000210 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 ? ? bmse000210 1 2 ? ? bmse000210 1 3 ? ? bmse000210 1 4 ? ? bmse000210 1 5 ? ? bmse000210 1 6 ? ? bmse000210 1 7 ? ? bmse000210 1 8 ? ? bmse000210 1 9 ? ? bmse000210 1 10 ? ? bmse000210 1 11 ? ? bmse000210 1 12 ? ? bmse000210 1 13 ? ? bmse000210 1 14 ? ? bmse000210 1 15 ? ? bmse000210 1 16 ? ? bmse000210 1 17 ? ? bmse000210 1 18 ? ? bmse000210 1 19 ? ? bmse000210 1 20 ? ? bmse000210 1 21 ? ? bmse000210 1 22 ? ? bmse000210 1 23 ? ? bmse000210 1 24 ? ? bmse000210 1 25 ? ? bmse000210 1 26 ? ? bmse000210 1 27 ? ? bmse000210 1 28 ? ? bmse000210 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 53468 ? Height bmse000210 1 2 16866 ? Height bmse000210 1 3 34993 ? Height bmse000210 1 4 18719 ? Height bmse000210 1 5 27918 ? Height bmse000210 1 6 20864 ? Height bmse000210 1 7 32691 ? Height bmse000210 1 8 32613 ? Height bmse000210 1 9 10646 ? Height bmse000210 1 10 31913 ? Height bmse000210 1 11 32052 ? Height bmse000210 1 12 10702 ? Height bmse000210 1 13 7230 ? Height bmse000210 1 14 13164 ? Height bmse000210 1 15 16685 ? Height bmse000210 1 16 17020 ? Height bmse000210 1 17 10067 ? Height bmse000210 1 18 11333 ? Height bmse000210 1 19 13553 ? Height bmse000210 1 20 14366 ? Height bmse000210 1 21 12966 ? Height bmse000210 1 22 10560 ? Height bmse000210 1 23 10750 ? Height bmse000210 1 24 10252 ? Height bmse000210 1 25 8335 ? Height bmse000210 1 26 34081 ? Height bmse000210 1 27 64586 ? Height bmse000210 1 28 31184 ? Height bmse000210 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 8.066 ? bmse000210 1 2 1 6.269 ? bmse000210 1 3 1 6.252 ? bmse000210 1 4 1 6.235 ? bmse000210 1 5 1 4.242 ? bmse000210 1 6 1 4.203 ? bmse000210 1 7 1 4.189 ? bmse000210 1 8 1 4.180 ? bmse000210 1 9 1 3.666 ? bmse000210 1 10 1 3.648 ? bmse000210 1 11 1 3.630 ? bmse000210 1 12 1 3.611 ? bmse000210 1 13 1 2.774 ? bmse000210 1 14 1 2.757 ? bmse000210 1 15 1 2.739 ? bmse000210 1 16 1 2.723 ? bmse000210 1 17 1 2.706 ? bmse000210 1 18 1 2.538 ? bmse000210 1 19 1 2.528 ? bmse000210 1 20 1 2.522 ? bmse000210 1 21 1 2.513 ? bmse000210 1 22 1 2.504 ? bmse000210 1 23 1 2.493 ? bmse000210 1 24 1 2.488 ? bmse000210 1 25 1 2.478 ? bmse000210 1 26 1 1.184 ? bmse000210 1 27 1 1.167 ? bmse000210 1 28 1 1.149 ? bmse000210 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 bmse000210 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 25062.656641604 ? ? bmse000210 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 2 $software_2 ? ? bmse000210 2 3 $software_3 ? ? bmse000210 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000210 2 2 ? ? bmse000210 2 3 ? ? bmse000210 2 4 ? ? bmse000210 2 5 ? ? bmse000210 2 6 ? ? bmse000210 2 7 ? ? bmse000210 2 8 ? ? bmse000210 2 9 ? ? bmse000210 2 10 ? ? bmse000210 2 11 ? ? bmse000210 2 12 ? ? bmse000210 2 13 ? ? bmse000210 2 14 ? ? bmse000210 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 1 161.599 ? ? ? ? bmse000210 2 2 1 156.548 ? ? ? ? bmse000210 2 3 1 153.920 ? ? ? ? bmse000210 2 4 1 140.177 ? ? ? ? bmse000210 2 5 1 118.709 ? ? ? ? bmse000210 2 6 1 88.336 ? ? ? ? bmse000210 2 7 1 88.250 ? ? ? ? bmse000210 2 8 1 86.122 ? ? ? ? bmse000210 2 9 1 85.966 ? ? ? ? bmse000210 2 10 1 73.591 ? ? ? ? bmse000210 2 11 1 73.426 ? ? ? ? bmse000210 2 12 1 68.084 ? ? ? ? bmse000210 2 13 1 68.030 ? ? ? ? bmse000210 2 14 1 41.470 ? ? ? ? bmse000210 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 ? ? 161.599 ? ? ? 1 1 1 1 C6 ? bmse000210 2 2 1 ? ? 156.548 ? ? ? 1 1 1 1 C4 ? bmse000210 2 2 1 ? ? 156.548 ? ? ? 1 1 1 1 C5 ? bmse000210 2 2 1 ? ? 156.548 ? ? ? 1 1 1 1 C7 ? bmse000210 2 3 1 ? ? 153.920 ? ? ? 1 1 1 1 C4 ? bmse000210 2 3 1 ? ? 153.920 ? ? ? 1 1 1 1 C5 ? bmse000210 2 3 1 ? ? 153.920 ? ? ? 1 1 1 1 C7 ? bmse000210 2 4 1 ? ? 140.177 ? ? ? 1 1 1 1 C1 ? bmse000210 2 5 1 ? ? 118.709 ? ? ? 1 1 1 1 C4 ? bmse000210 2 5 1 ? ? 118.709 ? ? ? 1 1 1 1 C5 ? bmse000210 2 5 1 ? ? 118.709 ? ? ? 1 1 1 1 C7 ? bmse000210 2 6 1 ? ? 88.336 ? ? ? 1 1 1 1 C10 ? bmse000210 2 6 1 ? ? 88.336 ? ? ? 1 1 1 1 C9 ? bmse000210 2 7 1 ? ? 88.250 ? ? ? 1 1 1 1 C10 ? bmse000210 2 7 1 ? ? 88.250 ? ? ? 1 1 1 1 C9 ? bmse000210 2 8 1 ? ? 86.122 ? ? ? 1 1 1 1 C10 ? bmse000210 2 8 1 ? ? 86.122 ? ? ? 1 1 1 1 C9 ? bmse000210 2 9 1 ? ? 85.966 ? ? ? 1 1 1 1 C10 ? bmse000210 2 9 1 ? ? 85.966 ? ? ? 1 1 1 1 C9 ? bmse000210 2 10 1 ? ? 73.591 ? ? ? 1 1 1 1 C8 ? bmse000210 2 11 1 ? ? 73.426 ? ? ? 1 1 1 1 C8 ? bmse000210 2 12 1 ? ? 68.084 ? ? ? 1 1 1 1 C3 ? bmse000210 2 13 1 ? ? 68.030 ? ? ? 1 1 1 1 C3 ? bmse000210 2 14 1 ? ? 41.470 ? ? ? 1 1 1 1 C2 ? bmse000210 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 ? ? bmse000210 2 2 ? ? bmse000210 2 3 ? ? bmse000210 2 4 ? ? bmse000210 2 5 ? ? bmse000210 2 6 ? ? bmse000210 2 7 ? ? bmse000210 2 8 ? ? bmse000210 2 9 ? ? bmse000210 2 10 ? ? bmse000210 2 11 ? ? bmse000210 2 12 ? ? bmse000210 2 13 ? ? bmse000210 2 14 ? ? bmse000210 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 67768160 ? Height bmse000210 2 2 91132376 ? Height bmse000210 2 3 59975592 ? Height bmse000210 2 4 76501384 ? Height bmse000210 2 5 57683168 ? Height bmse000210 2 6 80382088 ? Height bmse000210 2 7 78096840 ? Height bmse000210 2 8 165341824 ? Height bmse000210 2 9 203939792 ? Height bmse000210 2 10 69901056 ? Height bmse000210 2 11 54991012 ? Height bmse000210 2 12 48105848 ? Height bmse000210 2 13 149110400 ? Height bmse000210 2 14 42815820 ? Height bmse000210 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 1 161.612 ? bmse000210 2 2 1 156.560 ? bmse000210 2 3 1 153.935 ? bmse000210 2 4 1 140.192 ? bmse000210 2 5 1 118.718 ? bmse000210 2 6 1 88.346 ? bmse000210 2 7 1 88.256 ? bmse000210 2 8 1 86.126 ? bmse000210 2 9 1 73.603 ? bmse000210 2 10 1 68.093 ? bmse000210 2 11 1 68.039 ? bmse000210 2 12 1 60.167 ? bmse000210 2 13 1 41.479 ? bmse000210 2 14 1 19.530 ? bmse000210 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 bmse000210 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 17123.2876712329 ? ? bmse000210 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 2 $software_2 ? ? bmse000210 3 3 $software_3 ? ? bmse000210 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000210 3 2 ? ? bmse000210 3 3 ? ? bmse000210 3 4 ? ? bmse000210 3 5 ? ? bmse000210 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 1 140.187 ? ? ? ? bmse000210 3 2 1 88.339 ? ? ? ? bmse000210 3 3 1 88.253 ? ? ? ? bmse000210 3 4 1 86.125 ? ? ? ? bmse000210 3 5 1 73.594 ? ? ? ? bmse000210 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 ? ? 140.187 ? ? ? 1 1 1 1 C1 ? bmse000210 3 2 1 ? ? 88.339 ? ? ? 1 1 1 1 C10 ? bmse000210 3 2 1 ? ? 88.339 ? ? ? 1 1 1 1 C9 ? bmse000210 3 3 1 ? ? 88.253 ? ? ? 1 1 1 1 C10 ? bmse000210 3 3 1 ? ? 88.253 ? ? ? 1 1 1 1 C9 ? bmse000210 3 4 1 ? ? 86.125 ? ? ? 1 1 1 1 C10 ? bmse000210 3 4 1 ? ? 86.125 ? ? ? 1 1 1 1 C9 ? bmse000210 3 5 1 ? ? 73.594 ? ? ? 1 1 1 1 C8 ? bmse000210 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 bmse000210 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 17123.2876712329 ? ? bmse000210 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 2 $software_2 ? ? bmse000210 4 3 $software_3 ? ? bmse000210 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000210 4 2 ? ? bmse000210 4 3 ? ? bmse000210 4 4 ? ? bmse000210 4 5 ? ? bmse000210 4 6 ? ? bmse000210 4 7 ? ? bmse000210 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 1 140.190 ? positive ? ? bmse000210 4 2 1 88.339 ? positive ? ? bmse000210 4 3 1 88.252 ? positive ? ? bmse000210 4 4 1 86.125 ? positive ? ? bmse000210 4 5 1 73.594 ? positive ? ? bmse000210 4 6 1 68.085 ? negative ? ? bmse000210 4 7 1 41.471 ? negative ? ? bmse000210 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 ? ? 140.190 ? ? ? 1 1 1 1 C1 ? bmse000210 4 2 1 ? ? 88.339 ? ? ? 1 1 1 1 C10 ? bmse000210 4 2 1 ? ? 88.339 ? ? ? 1 1 1 1 C9 ? bmse000210 4 3 1 ? ? 88.252 ? ? ? 1 1 1 1 C10 ? bmse000210 4 3 1 ? ? 88.252 ? ? ? 1 1 1 1 C9 ? bmse000210 4 4 1 ? ? 86.125 ? ? ? 1 1 1 1 C10 ? bmse000210 4 4 1 ? ? 86.125 ? ? ? 1 1 1 1 C9 ? bmse000210 4 5 1 ? ? 73.594 ? ? ? 1 1 1 1 C8 ? bmse000210 4 6 1 ? ? 68.085 ? ? ? 1 1 1 1 C3 ? bmse000210 4 7 1 ? ? 41.471 ? ? ? 1 1 1 1 C2 ? bmse000210 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 bmse000210 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 4807.69230769231 ? ? bmse000210 5 2 C 13 "Full C" ? 17152.6586620926 ? ? bmse000210 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 ? ? bmse000210 5 3 $software_3 ? ? bmse000210 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000210 5 2 ? ? bmse000210 5 3 ? ? bmse000210 5 4 ? ? bmse000210 5 5 ? ? bmse000210 5 6 ? ? bmse000210 5 7 ? ? bmse000210 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 8.078 ? ? ? 1JCH bmse000210 5 1 2 140.196 ? ? ? 1JCH bmse000210 5 2 1 4.257 ? ? ? 1JCH bmse000210 5 2 2 88.328 ? ? ? 1JCH bmse000210 5 3 1 6.268 ? ? ? 1JCH bmse000210 5 3 2 86.171 ? ? ? 1JCH bmse000210 5 4 1 4.777 ? ? ? 1JCH bmse000210 5 4 2 73.597 ? ? ? 1JCH bmse000210 5 5 1 4.198 ? ? ? 1JCH bmse000210 5 5 2 68.119 ? ? ? 1JCH bmse000210 5 6 1 2.741 ? ? ? 1JCH bmse000210 5 6 2 41.479 ? ? ? 1JCH bmse000210 5 7 1 2.525 ? ? ? 1JCH bmse000210 5 7 2 41.479 ? ? ? 1JCH bmse000210 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 ? ? 8.078 ? ? ? 1 1 1 1 H32 ? bmse000210 5 1 2 ? ? 140.196 ? ? ? 1 1 1 1 C1 ? bmse000210 5 2 1 ? ? 4.257 ? ? ? 1 1 1 1 H38 ? bmse000210 5 2 1 ? ? 4.257 ? ? ? 1 1 1 1 H39 ? bmse000210 5 2 2 ? ? 88.328 ? ? ? 1 1 1 1 C10 ? bmse000210 5 2 2 ? ? 88.328 ? ? ? 1 1 1 1 C9 ? bmse000210 5 3 1 ? ? 6.268 ? ? ? 1 1 1 1 H38 ? bmse000210 5 3 1 ? ? 6.268 ? ? ? 1 1 1 1 H39 ? bmse000210 5 3 2 ? ? 86.171 ? ? ? 1 1 1 1 C10 ? bmse000210 5 3 2 ? ? 86.171 ? ? ? 1 1 1 1 C9 ? bmse000210 5 4 1 ? ? 4.777 ? ? ? 1 1 1 1 H37 ? bmse000210 5 4 2 ? ? 73.597 ? ? ? 1 1 1 1 C8 ? bmse000210 5 5 1 ? ? 4.198 ? ? ? 1 1 1 1 H35 ? bmse000210 5 5 1 ? ? 4.198 ? ? ? 1 1 1 1 H36 ? bmse000210 5 5 2 ? ? 68.119 ? ? ? 1 1 1 1 C3 ? bmse000210 5 6 1 ? ? 2.741 ? ? ? 1 1 1 1 H33 ? bmse000210 5 6 1 ? ? 2.741 ? ? ? 1 1 1 1 H34 ? bmse000210 5 6 2 ? ? 41.479 ? ? ? 1 1 1 1 C2 ? bmse000210 5 7 1 ? ? 2.525 ? ? ? 1 1 1 1 H33 ? bmse000210 5 7 1 ? ? 2.525 ? ? ? 1 1 1 1 H34 ? bmse000210 5 7 2 ? ? 41.479 ? ? ? 1 1 1 1 C2 ? bmse000210 5 stop_ save_