data_bmse000210 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000210 _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.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.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000210 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000210 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000210 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000210 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000210 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000210 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000210 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000210 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000210 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000210 11 . . 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000210 12 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000210 13 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000210 14 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000210 15 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000210 16 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000210 17 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000210 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000210 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85165026 to database loop' bmse000210 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000210 21 . . 2012-11-02 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000210 22 . . 2012-11-02 2006-02-23 update BMRB 'Updating assignments with fixed assignment file' bmse000210 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000210 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000210 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2_deoxyguanosine_5_triphosphate 1 $2_deoxyguanosine_5_triphosphate yes native no no bmse000210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2_deoxyguanosine_5_triphosphate _Entity.Sf_category entity _Entity.Sf_framecode 2_deoxyguanosine_5_triphosphate _Entity.Entry_ID bmse000210 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $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_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _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_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000210 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "2'-Deoxyguanosine 5'-triphosphate" _Chem_comp.Type non-polymer _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.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 bmse000210.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000210.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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 ; INCHI na na bmse000210 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C3 C 6.6648 -4.2536 1 bmse000210 1 C1 C 7.3435 -2.1910 2 bmse000210 1 C2 C 6.0873 0.0713 3 bmse000210 1 C7 C 5.1350 -4.7536 4 bmse000210 1 C8 C 5.1350 -3.7536 5 bmse000210 1 C9 C 4.2690 -5.2536 6 bmse000210 1 C10 C 3.4030 -3.7536 7 bmse000210 1 C4 C 7.3452 -1.1910 8 bmse000210 1 C6 C 6.3919 -2.4984 9 bmse000210 1 C5 C 6.3947 -0.8803 10 bmse000210 1 N11 N 2.5369 -3.2536 11 bmse000210 1 N13 N 6.0812 -5.0583 12 bmse000210 1 N12 N 4.2690 -3.2536 13 bmse000210 1 N14 N 3.4030 -4.7536 14 bmse000210 1 N15 N 6.0812 -3.4489 15 bmse000210 1 O16 O 4.2690 -6.2536 16 bmse000210 1 O18 O 8.1552 -0.6046 17 bmse000210 1 O19 O 6.8691 6.1036 18 bmse000210 1 O21 O 8.1280 5.4594 19 bmse000210 1 O23 O 7.4020 2.0722 20 bmse000210 1 O17 O 6.0714 4.1288 21 bmse000210 1 O20 O 6.2249 4.8446 22 bmse000210 1 O22 O 5.4988 1.4575 23 bmse000210 1 O24 O 7.5554 2.7880 24 bmse000210 1 O26 O 5.8055 -1.6883 25 bmse000210 1 O25 O 6.7577 0.8132 26 bmse000210 1 O27 O 7.4838 4.2004 27 bmse000210 1 O28 O 6.1430 2.7164 28 bmse000210 1 P29 P 7.1765 5.1520 29 bmse000210 1 P30 P 6.4504 1.7648 30 bmse000210 1 P31 P 6.8134 3.4584 31 bmse000210 1 H36 H 7.2848 -4.2536 32 bmse000210 1 H32 H 7.4713 -2.7977 33 bmse000210 1 H33 H 7.9602 -2.1272 34 bmse000210 1 H34 H 5.7065 0.5605 35 bmse000210 1 H35 H 5.5394 -0.2189 36 bmse000210 1 H37 H 7.2493 -0.5785 37 bmse000210 1 H39 H 5.7794 -2.5943 38 bmse000210 1 H38 H 5.7825 -0.7823 39 bmse000210 1 H40 H 2.0000 -3.5636 40 bmse000210 1 H41 H 2.5369 -2.6336 41 bmse000210 1 H42 H 3.7321 -6.5636 42 bmse000210 1 H43 H 8.7212 -0.8578 43 bmse000210 1 H44 H 7.2847 6.5636 44 bmse000210 1 H45 H 8.5881 5.0437 45 bmse000210 1 H46 H 7.8620 1.6566 46 bmse000210 1 H47 H 5.4814 3.9383 47 bmse000210 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C3 C1 BMRB bmse000210 1 C1 C2 BMRB bmse000210 1 C2 C3 BMRB bmse000210 1 C7 C4 BMRB bmse000210 1 C8 C5 BMRB bmse000210 1 C9 C6 BMRB bmse000210 1 C10 C7 BMRB bmse000210 1 C4 C8 BMRB bmse000210 1 C6 C9 BMRB bmse000210 1 C5 C10 BMRB bmse000210 1 N11 N11 BMRB bmse000210 1 N13 N12 BMRB bmse000210 1 N12 N13 BMRB bmse000210 1 N14 N14 BMRB bmse000210 1 N15 N15 BMRB bmse000210 1 O16 O16 BMRB bmse000210 1 O18 O17 BMRB bmse000210 1 O19 O18 BMRB bmse000210 1 O21 O19 BMRB bmse000210 1 O23 O20 BMRB bmse000210 1 O17 O21 BMRB bmse000210 1 O20 O22 BMRB bmse000210 1 O22 O23 BMRB bmse000210 1 O24 O24 BMRB bmse000210 1 O26 O25 BMRB bmse000210 1 O25 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 H36 H32 BMRB bmse000210 1 H32 H33 BMRB bmse000210 1 H33 H34 BMRB bmse000210 1 H34 H35 BMRB bmse000210 1 H35 H36 BMRB bmse000210 1 H37 H37 BMRB bmse000210 1 H39 H38 BMRB bmse000210 1 H38 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 C3 C3 ALATIS bmse000210 1 C1 C1 ALATIS bmse000210 1 C2 C2 ALATIS bmse000210 1 C7 C7 ALATIS bmse000210 1 C8 C8 ALATIS bmse000210 1 C9 C9 ALATIS bmse000210 1 C10 C10 ALATIS bmse000210 1 C4 C4 ALATIS bmse000210 1 C6 C6 ALATIS bmse000210 1 C5 C5 ALATIS bmse000210 1 N11 N11 ALATIS bmse000210 1 N13 N13 ALATIS bmse000210 1 N12 N12 ALATIS bmse000210 1 N14 N14 ALATIS bmse000210 1 N15 N15 ALATIS bmse000210 1 O16 O16 ALATIS bmse000210 1 O18 O18 ALATIS bmse000210 1 O19 O19 ALATIS bmse000210 1 O21 O21 ALATIS bmse000210 1 O23 O23 ALATIS bmse000210 1 O17 O17 ALATIS bmse000210 1 O20 O20 ALATIS bmse000210 1 O22 O22 ALATIS bmse000210 1 O24 O24 ALATIS bmse000210 1 O26 O26 ALATIS bmse000210 1 O25 O25 ALATIS bmse000210 1 O27 O27 ALATIS bmse000210 1 O28 O28 ALATIS bmse000210 1 P29 P29 ALATIS bmse000210 1 P30 P30 ALATIS bmse000210 1 P31 P31 ALATIS bmse000210 1 H36 H36 ALATIS bmse000210 1 H32 H32 ALATIS bmse000210 1 H33 H33 ALATIS bmse000210 1 H34 H34 ALATIS bmse000210 1 H35 H35 ALATIS bmse000210 1 H37 H37 ALATIS bmse000210 1 H39 H39 ALATIS bmse000210 1 H38 H38 ALATIS bmse000210 1 H40 H40 ALATIS bmse000210 1 H41 H41 ALATIS bmse000210 1 H42 H42 ALATIS bmse000210 1 H43 H43 ALATIS bmse000210 1 H44 H44 ALATIS bmse000210 1 H45 H45 ALATIS bmse000210 1 H46 H46 ALATIS bmse000210 1 H47 H47 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent DOUB C3 N13 bmse000210 1 2 covalent SING C3 N15 bmse000210 1 3 covalent SING C3 H36 bmse000210 1 4 covalent SING C1 C4 bmse000210 1 5 covalent SING C1 C6 bmse000210 1 6 covalent SING C1 H32 bmse000210 1 7 covalent SING C1 H33 bmse000210 1 8 covalent SING C5 C2 bmse000210 1 9 covalent SING C2 O25 bmse000210 1 10 covalent SING C2 H34 bmse000210 1 11 covalent SING C2 H35 bmse000210 1 12 covalent DOUB C7 C8 bmse000210 1 13 covalent SING C7 C9 bmse000210 1 14 covalent SING C7 N13 bmse000210 1 15 covalent SING C8 N12 bmse000210 1 16 covalent SING C8 N15 bmse000210 1 17 covalent DOUB C9 N14 bmse000210 1 18 covalent SING C9 O16 bmse000210 1 19 covalent SING C10 N11 bmse000210 1 20 covalent DOUB C10 N12 bmse000210 1 21 covalent SING C10 N14 bmse000210 1 22 covalent SING C4 C5 bmse000210 1 23 covalent SING C4 O18 bmse000210 1 24 covalent SING C4 H37 bmse000210 1 25 covalent SING C6 N15 bmse000210 1 26 covalent SING C6 O26 bmse000210 1 27 covalent SING C6 H39 bmse000210 1 28 covalent SING C5 O26 bmse000210 1 29 covalent SING C5 H38 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 O18 H43 bmse000210 1 34 covalent SING O19 P29 bmse000210 1 35 covalent SING O19 H44 bmse000210 1 36 covalent SING O21 P29 bmse000210 1 37 covalent SING O21 H45 bmse000210 1 38 covalent SING O23 P30 bmse000210 1 39 covalent SING O23 H46 bmse000210 1 40 covalent SING O17 P31 bmse000210 1 41 covalent SING O17 H47 bmse000210 1 42 covalent DOUB O20 P29 bmse000210 1 43 covalent DOUB O22 P30 bmse000210 1 44 covalent DOUB O24 P31 bmse000210 1 45 covalent SING O25 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000210 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000210 1 temperature 298 K bmse000210 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000210 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000210 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000210 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000210 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000210 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000210 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 140.177 1 C1 bmse000210 1 2 1 1 1 C1 C 13 41.470 1 C2 bmse000210 1 3 1 1 1 C2 C 13 68.084 1 C3 bmse000210 1 4 1 1 1 C2 C 13 68.030 1 C3 bmse000210 1 5 1 1 1 C7 C 13 156.548 4 C4 bmse000210 1 6 1 1 1 C7 C 13 153.920 4 C4 bmse000210 1 7 1 1 1 C7 C 13 118.709 4 C4 bmse000210 1 8 1 1 1 C8 C 13 156.548 4 C5 bmse000210 1 9 1 1 1 C8 C 13 153.920 4 C5 bmse000210 1 10 1 1 1 C8 C 13 118.709 4 C5 bmse000210 1 11 1 1 1 C9 C 13 161.599 1 C6 bmse000210 1 12 1 1 1 C10 C 13 156.548 4 C7 bmse000210 1 13 1 1 1 C10 C 13 153.920 4 C7 bmse000210 1 14 1 1 1 C10 C 13 118.709 4 C7 bmse000210 1 15 1 1 1 C4 C 13 73.591 1 C8 bmse000210 1 16 1 1 1 C4 C 13 73.426 1 C8 bmse000210 1 17 1 1 1 C6 C 13 88.336 4 C9 bmse000210 1 18 1 1 1 C6 C 13 88.250 4 C9 bmse000210 1 19 1 1 1 C6 C 13 86.122 4 C9 bmse000210 1 20 1 1 1 C6 C 13 85.966 4 C9 bmse000210 1 21 1 1 1 C5 C 13 88.336 4 C10 bmse000210 1 22 1 1 1 C5 C 13 88.250 4 C10 bmse000210 1 23 1 1 1 C5 C 13 86.122 4 C10 bmse000210 1 24 1 1 1 C5 C 13 85.966 4 C10 bmse000210 1 25 1 1 1 H36 H 1 8.080 1 H32 bmse000210 1 26 1 1 1 H32 H 1 2.751 4 H33 bmse000210 1 27 1 1 1 H32 H 1 2.521 4 H33 bmse000210 1 28 1 1 1 H33 H 1 2.751 4 H34 bmse000210 1 29 1 1 1 H33 H 1 2.521 4 H34 bmse000210 1 30 1 1 1 H34 H 1 4.236 4 H35 bmse000210 1 31 1 1 1 H35 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 H39 H 1 6.267 4 H38 bmse000210 1 34 1 1 1 H38 H 1 6.267 4 H39 bmse000210 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000210 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000210 1 3 $software_3 bmse000210 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.080 1 1 1 1 H36 bmse000210 1 2 1 6.267 1 1 1 1 H39 bmse000210 1 2 1 6.267 1 1 1 1 H38 bmse000210 1 3 1 4.236 1 1 1 1 H34 bmse000210 1 3 1 4.236 1 1 1 1 H35 bmse000210 1 3 1 4.236 1 1 1 1 H37 bmse000210 1 4 1 2.751 1 1 1 1 H32 bmse000210 1 4 1 2.751 1 1 1 1 H33 bmse000210 1 5 1 2.521 1 1 1 1 H32 bmse000210 1 5 1 2.521 1 1 1 1 H33 bmse000210 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000210 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000210 2 3 $software_3 bmse000210 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 161.599 1 1 1 1 C9 bmse000210 2 2 1 156.548 1 1 1 1 C7 bmse000210 2 2 1 156.548 1 1 1 1 C8 bmse000210 2 2 1 156.548 1 1 1 1 C10 bmse000210 2 3 1 153.920 1 1 1 1 C7 bmse000210 2 3 1 153.920 1 1 1 1 C8 bmse000210 2 3 1 153.920 1 1 1 1 C10 bmse000210 2 4 1 140.177 1 1 1 1 C3 bmse000210 2 5 1 118.709 1 1 1 1 C7 bmse000210 2 5 1 118.709 1 1 1 1 C8 bmse000210 2 5 1 118.709 1 1 1 1 C10 bmse000210 2 6 1 88.336 1 1 1 1 C5 bmse000210 2 6 1 88.336 1 1 1 1 C6 bmse000210 2 7 1 88.250 1 1 1 1 C5 bmse000210 2 7 1 88.250 1 1 1 1 C6 bmse000210 2 8 1 86.122 1 1 1 1 C5 bmse000210 2 8 1 86.122 1 1 1 1 C6 bmse000210 2 9 1 85.966 1 1 1 1 C5 bmse000210 2 9 1 85.966 1 1 1 1 C6 bmse000210 2 10 1 73.591 1 1 1 1 C4 bmse000210 2 11 1 73.426 1 1 1 1 C4 bmse000210 2 12 1 68.084 1 1 1 1 C2 bmse000210 2 13 1 68.030 1 1 1 1 C2 bmse000210 2 14 1 41.470 1 1 1 1 C1 bmse000210 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000210 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000210 3 3 $software_3 bmse000210 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 140.187 1 1 1 1 C3 bmse000210 3 2 1 88.339 1 1 1 1 C5 bmse000210 3 2 1 88.339 1 1 1 1 C6 bmse000210 3 3 1 88.253 1 1 1 1 C5 bmse000210 3 3 1 88.253 1 1 1 1 C6 bmse000210 3 4 1 86.125 1 1 1 1 C5 bmse000210 3 4 1 86.125 1 1 1 1 C6 bmse000210 3 5 1 73.594 1 1 1 1 C4 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 17123.2876712329 bmse000210 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000210 4 3 $software_3 bmse000210 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 140.190 1 1 1 1 C3 bmse000210 4 2 1 88.339 1 1 1 1 C5 bmse000210 4 2 1 88.339 1 1 1 1 C6 bmse000210 4 3 1 88.252 1 1 1 1 C5 bmse000210 4 3 1 88.252 1 1 1 1 C6 bmse000210 4 4 1 86.125 1 1 1 1 C5 bmse000210 4 4 1 86.125 1 1 1 1 C6 bmse000210 4 5 1 73.594 1 1 1 1 C4 bmse000210 4 6 1 68.085 1 1 1 1 C2 bmse000210 4 7 1 41.471 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000210 5 3 $software_3 bmse000210 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.078 1 1 1 1 H36 bmse000210 5 1 2 140.196 1 1 1 1 C3 bmse000210 5 2 1 4.257 1 1 1 1 H39 bmse000210 5 2 1 4.257 1 1 1 1 H38 bmse000210 5 2 2 88.328 1 1 1 1 C5 bmse000210 5 2 2 88.328 1 1 1 1 C6 bmse000210 5 3 1 6.268 1 1 1 1 H39 bmse000210 5 3 1 6.268 1 1 1 1 H38 bmse000210 5 3 2 86.171 1 1 1 1 C5 bmse000210 5 3 2 86.171 1 1 1 1 C6 bmse000210 5 4 1 4.777 1 1 1 1 H37 bmse000210 5 4 2 73.597 1 1 1 1 C4 bmse000210 5 5 1 4.198 1 1 1 1 H34 bmse000210 5 5 1 4.198 1 1 1 1 H35 bmse000210 5 5 2 68.119 1 1 1 1 C2 bmse000210 5 6 1 2.741 1 1 1 1 H32 bmse000210 5 6 1 2.741 1 1 1 1 H33 bmse000210 5 6 2 41.479 1 1 1 1 C1 bmse000210 5 7 1 2.525 1 1 1 1 H32 bmse000210 5 7 1 2.525 1 1 1 1 H33 bmse000210 5 7 2 41.479 1 1 1 1 C1 bmse000210 5 stop_ save_