data_bmse000253 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000253 _Entry.Title dADP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-09 _Entry.Original_release_date 2006-04-13 _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/BMSE000253 _Entry.BMRB_internal_directory_name dADP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000253 2 Ian Lewis ? bmse000253 3 Mark Anderson E. bmse000253 4 John Markley L. bmse000253 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 bmse000253 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000253 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 bmse000253 '1H chemical shifts' 16 bmse000253 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 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000253 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000253 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000253 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000253 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000253 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000253 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000253 8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000253 9 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000253 10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000253 11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000253 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000253 13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000253 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000253 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000253 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000253 17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000253 18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165060 to database loop' bmse000253 19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000253 20 . . 2012-11-09 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000253 21 . . 2012-11-09 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000253 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000253 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000253 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000253 _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. bmse000253 1 2 T. Barrett T. ? bmse000253 1 3 D. Benson D. A. bmse000253 1 4 S. Bryant S. H. bmse000253 1 5 K. Canese K. ? bmse000253 1 6 V. Chetvenin V. ? bmse000253 1 7 D. Church D. M. bmse000253 1 8 M. DiCuccio M. ? bmse000253 1 9 R. Edgar R. ? bmse000253 1 10 S. Federhen S. ? bmse000253 1 11 L. Geer L. Y. bmse000253 1 12 W. Helmberg W. ? bmse000253 1 13 Y. Kapustin Y. ? bmse000253 1 14 D. Kenton D. L. bmse000253 1 15 O. Khovayko O. ? bmse000253 1 16 D. Lipman D. J. bmse000253 1 17 T. Madden T. L. bmse000253 1 18 D. Maglott D. R. bmse000253 1 19 J. Ostell J. ? bmse000253 1 20 K. Pruitt K. D. bmse000253 1 21 G. Schuler G. D. bmse000253 1 22 L. Schriml L. M. bmse000253 1 23 E. Sequeira E. ? bmse000253 1 24 S. Sherry S. T. bmse000253 1 25 K. Sirotkin K. ? bmse000253 1 26 A. Souvorov A. ? bmse000253 1 27 G. Starchenko G. ? bmse000253 1 28 T. Suzek T. O. bmse000253 1 29 R. Tatusov R. ? bmse000253 1 30 T. Tatusova T. A. bmse000253 1 31 L. Bagner L. ? bmse000253 1 32 E. Yaschenko E. ? bmse000253 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000253 _Assembly.ID 1 _Assembly.Name dADP _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 dADP 1 $dADP yes native no no bmse000253 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dADP _Entity.Sf_category entity _Entity.Sf_framecode dADP _Entity.Entry_ID bmse000253 _Entity.ID 1 _Entity.Name dADP _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 bmse000253 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 bmse000253 _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 $dADP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000253 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 bmse000253 _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 $dADP 'chemical synthesis' bmse000253 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 bmse000253 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name dADP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H15 N5 O9 P2' _Chem_comp.Formula_weight 411.2017220000 _Chem_comp.Formula_mono_iso_wt_nat 411.034500126 _Chem_comp.Formula_mono_iso_wt_13C 421.068048504 _Chem_comp.Formula_mono_iso_wt_15N 416.019674592 _Chem_comp.Formula_mono_iso_wt_13C_15N 426.0532229704 _Chem_comp.Image_file_name bmse000253.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000253.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 "2'-Deoxyadenosine 5'-(trihydrogen diphosphate)" synonym bmse000253 1 dADP synonym bmse000253 1 "2'-Deoxyadenosine 5'-diphosphate" synonym bmse000253 1 'Deoxyadenosine diphosphate' synonym bmse000253 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/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 ; INCHI na na bmse000253 1 InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHI ALATIS 3.003 bmse000253 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 ; [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC bmse000253 1 ; [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmse000253 1 ; [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_OPENEYE bmse000253 1 ; [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_CAS bmse000253 1 ; [[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmse000253 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O bmse000253 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 P26 P 5.0474 2.6515 1 bmse000253 1 P25 P 5.4105 4.3450 2 bmse000253 1 O24 O 4.7400 3.6030 3 bmse000253 1 O22 O 5.3548 1.6999 4 bmse000253 1 O20 O 5.9990 2.9588 5 bmse000253 1 O17 O 4.6685 5.0154 6 bmse000253 1 O18 O 6.0809 5.0870 7 bmse000253 1 O16 O 6.7523 0.2820 8 bmse000253 1 O23 O 4.4025 -0.8017 9 bmse000253 1 O21 O 4.0958 2.3441 10 bmse000253 1 O19 O 6.1524 3.6746 11 bmse000253 1 N11 N 2.8660 -5.3670 12 bmse000253 1 N15 N 4.6783 -2.5623 13 bmse000253 1 N14 N 4.6783 -4.1717 14 bmse000253 1 N12 N 2.0000 -3.8670 15 bmse000253 1 N13 N 2.8660 -2.3670 16 bmse000253 1 C2 C 4.6844 0.9579 17 bmse000253 1 C7 C 4.9889 -1.6117 18 bmse000253 1 C6 C 4.9917 0.0063 19 bmse000253 1 C5 C 5.9423 -0.3044 20 bmse000253 1 C1 C 5.9405 -1.3044 21 bmse000253 1 C9 C 2.8660 -4.3670 22 bmse000253 1 C10 C 3.7321 -2.8670 23 bmse000253 1 C8 C 3.7321 -3.8670 24 bmse000253 1 C4 C 5.2619 -3.3670 25 bmse000253 1 C3 C 2.0000 -2.8670 26 bmse000253 1 H41 H 6.4590 2.5432 27 bmse000253 1 H40 H 5.8903 5.6770 28 bmse000253 1 H39 H 4.0785 4.8249 29 bmse000253 1 H38 H 7.3182 0.0289 30 bmse000253 1 H36 H 2.3291 -5.6770 31 bmse000253 1 H37 H 3.4030 -5.6770 32 bmse000253 1 H29 H 4.3035 1.4471 33 bmse000253 1 H30 H 4.1364 0.6678 34 bmse000253 1 H35 H 5.4266 -2.0509 35 bmse000253 1 H34 H 4.3795 0.1043 36 bmse000253 1 H33 H 6.4942 -0.5868 37 bmse000253 1 H27 H 6.0684 -1.9110 38 bmse000253 1 H28 H 6.5572 -1.2406 39 bmse000253 1 H32 H 5.8819 -3.3670 40 bmse000253 1 H31 H 1.4631 -2.5570 41 bmse000253 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P26 P1 BMRB bmse000253 1 P25 P2 BMRB bmse000253 1 O24 O3 BMRB bmse000253 1 O22 O4 BMRB bmse000253 1 O20 O5 BMRB bmse000253 1 O17 O6 BMRB bmse000253 1 O18 O7 BMRB bmse000253 1 O16 O8 BMRB bmse000253 1 O23 O9 BMRB bmse000253 1 O21 O10 BMRB bmse000253 1 O19 O11 BMRB bmse000253 1 N11 N12 BMRB bmse000253 1 N15 N13 BMRB bmse000253 1 N14 N14 BMRB bmse000253 1 N12 N15 BMRB bmse000253 1 N13 N16 BMRB bmse000253 1 C2 C17 BMRB bmse000253 1 C7 C18 BMRB bmse000253 1 C6 C19 BMRB bmse000253 1 C5 C20 BMRB bmse000253 1 C1 C21 BMRB bmse000253 1 C9 C22 BMRB bmse000253 1 C10 C23 BMRB bmse000253 1 C8 C24 BMRB bmse000253 1 C4 C25 BMRB bmse000253 1 C3 C26 BMRB bmse000253 1 H41 H27 BMRB bmse000253 1 H40 H28 BMRB bmse000253 1 H39 H29 BMRB bmse000253 1 H38 H30 BMRB bmse000253 1 H36 H31 BMRB bmse000253 1 H37 H32 BMRB bmse000253 1 H29 H33 BMRB bmse000253 1 H30 H34 BMRB bmse000253 1 H35 H35 BMRB bmse000253 1 H34 H36 BMRB bmse000253 1 H33 H37 BMRB bmse000253 1 H27 H38 BMRB bmse000253 1 H28 H39 BMRB bmse000253 1 H32 H40 BMRB bmse000253 1 H31 H41 BMRB bmse000253 1 P26 P26 ALATIS bmse000253 1 P25 P25 ALATIS bmse000253 1 O24 O24 ALATIS bmse000253 1 O22 O22 ALATIS bmse000253 1 O20 O20 ALATIS bmse000253 1 O17 O17 ALATIS bmse000253 1 O18 O18 ALATIS bmse000253 1 O16 O16 ALATIS bmse000253 1 O23 O23 ALATIS bmse000253 1 O21 O21 ALATIS bmse000253 1 O19 O19 ALATIS bmse000253 1 N11 N11 ALATIS bmse000253 1 N15 N15 ALATIS bmse000253 1 N14 N14 ALATIS bmse000253 1 N12 N12 ALATIS bmse000253 1 N13 N13 ALATIS bmse000253 1 C2 C2 ALATIS bmse000253 1 C7 C7 ALATIS bmse000253 1 C6 C6 ALATIS bmse000253 1 C5 C5 ALATIS bmse000253 1 C1 C1 ALATIS bmse000253 1 C9 C9 ALATIS bmse000253 1 C10 C10 ALATIS bmse000253 1 C8 C8 ALATIS bmse000253 1 C4 C4 ALATIS bmse000253 1 C3 C3 ALATIS bmse000253 1 H41 H41 ALATIS bmse000253 1 H40 H40 ALATIS bmse000253 1 H39 H39 ALATIS bmse000253 1 H38 H38 ALATIS bmse000253 1 H36 H36 ALATIS bmse000253 1 H37 H37 ALATIS bmse000253 1 H29 H29 ALATIS bmse000253 1 H30 H30 ALATIS bmse000253 1 H35 H35 ALATIS bmse000253 1 H34 H34 ALATIS bmse000253 1 H33 H33 ALATIS bmse000253 1 H27 H27 ALATIS bmse000253 1 H28 H28 ALATIS bmse000253 1 H32 H32 ALATIS bmse000253 1 H31 H31 ALATIS bmse000253 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P26 O24 bmse000253 1 2 covalent SING P26 O22 bmse000253 1 3 covalent SING P26 O20 bmse000253 1 4 covalent DOUB P26 O21 bmse000253 1 5 covalent SING P25 O24 bmse000253 1 6 covalent SING P25 O17 bmse000253 1 7 covalent SING P25 O18 bmse000253 1 8 covalent DOUB P25 O19 bmse000253 1 9 covalent SING O22 C2 bmse000253 1 10 covalent SING O20 H41 bmse000253 1 11 covalent SING O17 H39 bmse000253 1 12 covalent SING O18 H40 bmse000253 1 13 covalent SING C5 O16 bmse000253 1 14 covalent SING O16 H38 bmse000253 1 15 covalent SING O23 C7 bmse000253 1 16 covalent SING O23 C6 bmse000253 1 17 covalent SING N11 C9 bmse000253 1 18 covalent SING N11 H36 bmse000253 1 19 covalent SING N11 H37 bmse000253 1 20 covalent SING C7 N15 bmse000253 1 21 covalent SING N15 C10 bmse000253 1 22 covalent SING N15 C4 bmse000253 1 23 covalent SING N14 C8 bmse000253 1 24 covalent DOUB N14 C4 bmse000253 1 25 covalent SING N12 C9 bmse000253 1 26 covalent DOUB N12 C3 bmse000253 1 27 covalent DOUB N13 C10 bmse000253 1 28 covalent SING N13 C3 bmse000253 1 29 covalent SING C6 C2 bmse000253 1 30 covalent SING C2 H29 bmse000253 1 31 covalent SING C2 H30 bmse000253 1 32 covalent SING C7 C1 bmse000253 1 33 covalent SING C7 H35 bmse000253 1 34 covalent SING C6 C5 bmse000253 1 35 covalent SING C6 H34 bmse000253 1 36 covalent SING C5 C1 bmse000253 1 37 covalent SING C5 H33 bmse000253 1 38 covalent SING C1 H27 bmse000253 1 39 covalent SING C1 H28 bmse000253 1 40 covalent DOUB C9 C8 bmse000253 1 41 covalent SING C10 C8 bmse000253 1 42 covalent SING C4 H32 bmse000253 1 43 covalent SING C3 H31 bmse000253 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 85165060 sid dADP 'matching entry' bmse000253 1 no PubChem 766470 sid dADP 'matching entry' bmse000253 1 no PubChem 3506 sid dADP 'matching entry' bmse000253 1 no PubChem 188966 cid dADP 'matching entry' bmse000253 1 no KEGG C00206 'compound ID' dADP 'matching entry' bmse000253 1 no ChemIDplus 002793068 ? dADP 'matching entry' bmse000253 1 no 'CAS Registry' 2793-06-8 'registry number' dADP 'matching entry' bmse000253 1 no PDB DAT 'Chemical Component' dADP 'matching entry' bmse000253 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 bmse000253 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000253 _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 dADP 'natural abundance' 1 $dADP Solute 100 mM 'P-L Biochemicals' 'dADP Potassium salt' 1788 bmse000253 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000253 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000253 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000253 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000253 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 bmse000253 _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 bmse000253 1 temperature 298 K bmse000253 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000253 _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' bmse000253 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000253 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000253 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000253 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000253 2 Processing bmse000253 2 'Data analysis' bmse000253 2 'Peak picking' bmse000253 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000253 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000253 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000253 3 Processing bmse000253 3 'Data analysis' bmse000253 3 'Peak picking' bmse000253 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 bmse000253 _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 bmse000253 _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 bmse000253 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000253 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000253 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000253 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000253 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000253 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' bmse000253 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000253 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000253 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000253 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000253 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000253 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000253 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000253 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000253 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000253 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000253 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000253 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000253 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 bmse000253 _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 bmse000253 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000253 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 bmse000253 _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 bmse000253 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000253 1 3 '1D 13C' 1 $sample_1 bmse000253 1 4 '1D DEPT90' 1 $sample_1 bmse000253 1 5 '1D DEPT135' 1 $sample_1 bmse000253 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000253 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 bmse000253 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 67.365 1 C17 bmse000253 1 2 1 1 1 C2 C 13 67.313 1 C17 bmse000253 1 3 1 1 1 C7 C 13 88.419 4 C18 bmse000253 1 4 1 1 1 C7 C 13 88.333 4 C18 bmse000253 1 5 1 1 1 C7 C 13 86.141 4 C18 bmse000253 1 6 1 1 1 C7 C 13 73.320 4 C18 bmse000253 1 7 1 1 1 C6 C 13 88.419 4 C19 bmse000253 1 8 1 1 1 C6 C 13 88.333 4 C19 bmse000253 1 9 1 1 1 C6 C 13 86.141 4 C19 bmse000253 1 10 1 1 1 C6 C 13 73.320 4 C19 bmse000253 1 11 1 1 1 C5 C 13 88.419 4 C20 bmse000253 1 12 1 1 1 C5 C 13 88.333 4 C20 bmse000253 1 13 1 1 1 C5 C 13 86.141 4 C20 bmse000253 1 14 1 1 1 C5 C 13 73.320 4 C20 bmse000253 1 15 1 1 1 C1 C 13 41.551 1 C21 bmse000253 1 16 1 1 1 C9 C 13 158.142 1 C22 bmse000253 1 17 1 1 1 C10 C 13 151.218 4 C23 bmse000253 1 18 1 1 1 C10 C 13 121.183 4 C23 bmse000253 1 19 1 1 1 C8 C 13 151.218 4 C24 bmse000253 1 20 1 1 1 C8 C 13 121.183 4 C24 bmse000253 1 21 1 1 1 C4 C 13 142.626 1 C25 bmse000253 1 22 1 1 1 C3 C 13 155.301 1 C26 bmse000253 1 23 1 1 1 H29 H 1 4.196 1 H33 bmse000253 1 24 1 1 1 H29 H 1 4.135 1 H33 bmse000253 1 25 1 1 1 H30 H 1 4.196 1 H34 bmse000253 1 26 1 1 1 H30 H 1 4.135 1 H34 bmse000253 1 27 1 1 1 H35 H 1 6.457 4 H35 bmse000253 1 28 1 1 1 H35 H 1 4.269 4 H35 bmse000253 1 29 1 1 1 H34 H 1 6.457 4 H36 bmse000253 1 30 1 1 1 H34 H 1 4.269 4 H36 bmse000253 1 31 1 1 1 H33 H 1 6.457 4 H37 bmse000253 1 32 1 1 1 H33 H 1 4.269 4 H37 bmse000253 1 33 1 1 1 H27 H 1 2.809 1 H38 bmse000253 1 34 1 1 1 H27 H 1 2.608 1 H38 bmse000253 1 35 1 1 1 H28 H 1 2.809 1 H39 bmse000253 1 36 1 1 1 H28 H 1 2.608 1 H39 bmse000253 1 37 1 1 1 H32 H 1 8.455 1 H40 bmse000253 1 38 1 1 1 H31 H 1 8.171 1 H41 bmse000253 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 bmse000253 _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 bmse000253 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 bmse000253 1 3 $software_3 bmse000253 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000253 1 2 bmse000253 1 3 bmse000253 1 4 bmse000253 1 5 bmse000253 1 6 bmse000253 1 7 bmse000253 1 8 bmse000253 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 bmse000253 1 2 1 0.5 integration bmse000253 1 3 1 0.5 integration bmse000253 1 4 1 0.5 integration bmse000253 1 5 1 0.5 integration bmse000253 1 6 1 0.5 integration bmse000253 1 7 1 0.5 integration bmse000253 1 8 1 0.5 integration bmse000253 1 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 8.455 bmse000253 1 2 1 8.171 bmse000253 1 3 1 6.457 bmse000253 1 4 1 4.269 bmse000253 1 5 1 4.196 bmse000253 1 6 1 4.135 bmse000253 1 7 1 2.809 bmse000253 1 8 1 2.608 bmse000253 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 8.455 1 1 1 1 H32 bmse000253 1 2 1 8.171 1 1 1 1 H31 bmse000253 1 3 1 6.457 1 1 1 1 H35 bmse000253 1 3 1 6.457 1 1 1 1 H34 bmse000253 1 3 1 6.457 1 1 1 1 H33 bmse000253 1 4 1 4.269 1 1 1 1 H35 bmse000253 1 4 1 4.269 1 1 1 1 H34 bmse000253 1 4 1 4.269 1 1 1 1 H33 bmse000253 1 5 1 4.196 1 1 1 1 H29 bmse000253 1 5 1 4.196 1 1 1 1 H30 bmse000253 1 6 1 4.135 1 1 1 1 H29 bmse000253 1 6 1 4.135 1 1 1 1 H30 bmse000253 1 7 1 2.809 1 1 1 1 H27 bmse000253 1 7 1 2.809 1 1 1 1 H28 bmse000253 1 8 1 2.608 1 1 1 1 H27 bmse000253 1 8 1 2.608 1 1 1 1 H28 bmse000253 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000253 1 2 bmse000253 1 3 bmse000253 1 4 bmse000253 1 5 bmse000253 1 6 bmse000253 1 7 bmse000253 1 8 bmse000253 1 9 bmse000253 1 10 bmse000253 1 11 bmse000253 1 12 bmse000253 1 13 bmse000253 1 14 bmse000253 1 15 bmse000253 1 16 bmse000253 1 17 bmse000253 1 18 bmse000253 1 19 bmse000253 1 20 bmse000253 1 21 bmse000253 1 22 bmse000253 1 23 bmse000253 1 24 bmse000253 1 25 bmse000253 1 26 bmse000253 1 27 bmse000253 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 32142 Height bmse000253 1 2 62876 Height bmse000253 1 3 12758 Height bmse000253 1 4 26960 Height bmse000253 1 5 13348 Height bmse000253 1 6 18898 Height bmse000253 1 7 20579 Height bmse000253 1 8 6334 Height bmse000253 1 9 7329 Height bmse000253 1 10 12238 Height bmse000253 1 11 12248 Height bmse000253 1 12 9066 Height bmse000253 1 13 9611 Height bmse000253 1 14 14176 Height bmse000253 1 15 10184 Height bmse000253 1 16 7262 Height bmse000253 1 17 5605 Height bmse000253 1 18 10392 Height bmse000253 1 19 12073 Height bmse000253 1 20 13680 Height bmse000253 1 21 7083 Height bmse000253 1 22 8361 Height bmse000253 1 23 11072 Height bmse000253 1 24 9754 Height bmse000253 1 25 7882 Height bmse000253 1 26 7978 Height bmse000253 1 27 5969 Height bmse000253 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 8.454 bmse000253 1 2 1 8.171 bmse000253 1 3 1 6.474 bmse000253 1 4 1 6.457 bmse000253 1 5 1 6.441 bmse000253 1 6 1 4.273 bmse000253 1 7 1 4.266 bmse000253 1 8 1 4.223 bmse000253 1 9 1 4.208 bmse000253 1 10 1 4.195 bmse000253 1 11 1 4.179 bmse000253 1 12 1 4.171 bmse000253 1 13 1 4.146 bmse000253 1 14 1 4.134 bmse000253 1 15 1 4.124 bmse000253 1 16 1 4.105 bmse000253 1 17 1 2.842 bmse000253 1 18 1 2.825 bmse000253 1 19 1 2.808 bmse000253 1 20 1 2.791 bmse000253 1 21 1 2.775 bmse000253 1 22 1 2.634 bmse000253 1 23 1 2.620 bmse000253 1 24 1 2.608 bmse000253 1 25 1 2.600 bmse000253 1 26 1 2.588 bmse000253 1 27 1 2.573 bmse000253 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 bmse000253 _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 bmse000253 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 bmse000253 2 3 $software_3 bmse000253 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000253 2 2 bmse000253 2 3 bmse000253 2 4 bmse000253 2 5 bmse000253 2 6 bmse000253 2 7 bmse000253 2 8 bmse000253 2 9 bmse000253 2 10 bmse000253 2 11 bmse000253 2 12 bmse000253 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.142 bmse000253 2 2 1 155.301 bmse000253 2 3 1 151.218 bmse000253 2 4 1 142.626 bmse000253 2 5 1 121.183 bmse000253 2 6 1 88.419 bmse000253 2 7 1 88.333 bmse000253 2 8 1 86.141 bmse000253 2 9 1 73.320 bmse000253 2 10 1 67.365 bmse000253 2 11 1 67.313 bmse000253 2 12 1 41.551 bmse000253 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 158.142 1 1 1 1 C9 bmse000253 2 2 1 155.301 1 1 1 1 C3 bmse000253 2 3 1 151.218 1 1 1 1 C10 bmse000253 2 3 1 151.218 1 1 1 1 C8 bmse000253 2 4 1 142.626 1 1 1 1 C4 bmse000253 2 5 1 121.183 1 1 1 1 C10 bmse000253 2 5 1 121.183 1 1 1 1 C8 bmse000253 2 6 1 88.419 1 1 1 1 C7 bmse000253 2 6 1 88.419 1 1 1 1 C6 bmse000253 2 6 1 88.419 1 1 1 1 C5 bmse000253 2 7 1 88.333 1 1 1 1 C7 bmse000253 2 7 1 88.333 1 1 1 1 C6 bmse000253 2 7 1 88.333 1 1 1 1 C5 bmse000253 2 8 1 86.141 1 1 1 1 C7 bmse000253 2 8 1 86.141 1 1 1 1 C6 bmse000253 2 8 1 86.141 1 1 1 1 C5 bmse000253 2 9 1 73.320 1 1 1 1 C7 bmse000253 2 9 1 73.320 1 1 1 1 C6 bmse000253 2 9 1 73.320 1 1 1 1 C5 bmse000253 2 10 1 67.365 1 1 1 1 C2 bmse000253 2 11 1 67.313 1 1 1 1 C2 bmse000253 2 12 1 41.551 1 1 1 1 C1 bmse000253 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000253 2 2 bmse000253 2 3 bmse000253 2 4 bmse000253 2 5 bmse000253 2 6 bmse000253 2 7 bmse000253 2 8 bmse000253 2 9 bmse000253 2 10 bmse000253 2 11 bmse000253 2 12 bmse000253 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 317416096 Height bmse000253 2 2 546498048 Height bmse000253 2 3 137079424 Height bmse000253 2 4 216026560 Height bmse000253 2 5 116174976 Height bmse000253 2 6 309494112 Height bmse000253 2 7 318773824 Height bmse000253 2 8 544083520 Height bmse000253 2 9 799665344 Height bmse000253 2 10 238767280 Height bmse000253 2 11 244022096 Height bmse000253 2 12 604290112 Height bmse000253 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 158.156 bmse000253 2 2 1 155.316 bmse000253 2 3 1 151.231 bmse000253 2 4 1 142.639 bmse000253 2 5 1 121.200 bmse000253 2 6 1 88.438 bmse000253 2 7 1 88.353 bmse000253 2 8 1 86.152 bmse000253 2 9 1 73.342 bmse000253 2 10 1 67.386 bmse000253 2 11 1 67.334 bmse000253 2 12 1 41.577 bmse000253 2 stop_ save_