data_bmse000250 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000250 _Entry.Title dAMP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-12-07 _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/BMSE000250 _Entry.BMRB_internal_directory_name dAMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000250 2 Ian Lewis ? bmse000250 3 Mark Anderson E. bmse000250 4 John Markley L. bmse000250 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 bmse000250 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000250 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000250 '1H chemical shifts' 11 bmse000250 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' bmse000250 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000250 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000250 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000250 5 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000250 6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000250 7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000250 8 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000250 9 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000250 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000250 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000250 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000250 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000250 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000250 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000250 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000250 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000250 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000250 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165057 to database loop' bmse000250 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000250 21 . . 2012-12-07 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000250 22 . . 2012-12-07 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000250 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000250 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000250 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000250 _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. bmse000250 1 2 T. Barrett T. ? bmse000250 1 3 D. Benson D. A. bmse000250 1 4 S. Bryant S. H. bmse000250 1 5 K. Canese K. ? bmse000250 1 6 V. Chetvenin V. ? bmse000250 1 7 D. Church D. M. bmse000250 1 8 M. DiCuccio M. ? bmse000250 1 9 R. Edgar R. ? bmse000250 1 10 S. Federhen S. ? bmse000250 1 11 L. Geer L. Y. bmse000250 1 12 W. Helmberg W. ? bmse000250 1 13 Y. Kapustin Y. ? bmse000250 1 14 D. Kenton D. L. bmse000250 1 15 O. Khovayko O. ? bmse000250 1 16 D. Lipman D. J. bmse000250 1 17 T. Madden T. L. bmse000250 1 18 D. Maglott D. R. bmse000250 1 19 J. Ostell J. ? bmse000250 1 20 K. Pruitt K. D. bmse000250 1 21 G. Schuler G. D. bmse000250 1 22 L. Schriml L. M. bmse000250 1 23 E. Sequeira E. ? bmse000250 1 24 S. Sherry S. T. bmse000250 1 25 K. Sirotkin K. ? bmse000250 1 26 A. Souvorov A. ? bmse000250 1 27 G. Starchenko G. ? bmse000250 1 28 T. Suzek T. O. bmse000250 1 29 R. Tatusov R. ? bmse000250 1 30 T. Tatusova T. A. bmse000250 1 31 L. Bagner L. ? bmse000250 1 32 E. Yaschenko E. ? bmse000250 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000250 _Assembly.ID 1 _Assembly.Name dAMP _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 dAMP 1 $dAMP yes native no no bmse000250 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dAMP _Entity.Sf_category entity _Entity.Sf_framecode dAMP _Entity.Entry_ID bmse000250 _Entity.ID 1 _Entity.Name dAMP _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 bmse000250 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 bmse000250 _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 $dAMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000250 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 bmse000250 _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 $dAMP 'chemical synthesis' bmse000250 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 bmse000250 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name dAMP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(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 H14 N5 O6 P' _Chem_comp.Formula_weight 331.2218210000 _Chem_comp.Formula_mono_iso_wt_nat 331.068169718 _Chem_comp.Formula_mono_iso_wt_13C 341.101718096 _Chem_comp.Formula_mono_iso_wt_15N 336.053344184 _Chem_comp.Formula_mono_iso_wt_13C_15N 346.086892562 _Chem_comp.Image_file_name bmse000250.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000250.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 'Deoxyadenylic acid' synonym bmse000250 1 "2'-Deoxyadenylic acid" synonym bmse000250 1 "2'-Deoxyadenosine monophosphate" synonym bmse000250 1 "Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (8CI)" synonym bmse000250 1 "2'-Deoxyadenosine 5'-(dihydrogen phosphate)" synonym bmse000250 1 "2'-Deoxyadenosine 5'-monophosphate" synonym bmse000250 1 2'-Deoxy-AMP synonym bmse000250 1 'Deoxyadenosine monophosphate' synonym bmse000250 1 dAMP synonym bmse000250 1 "2'-Deoxy-5'-adenosine monophosphate" synonym bmse000250 1 'PdA (VAN)' synonym bmse000250 1 "5'-Adenylic acid, 2'-deoxy- (9CI)" synonym bmse000250 1 "2'-Deoxyadenosine 5'-phosphate" synonym bmse000250 1 2'-dAMP synonym bmse000250 1 "Deoxy-5'-adenylic acid" synonym bmse000250 1 "Deoxyadenosine 5'-monophosphate" synonym bmse000250 1 Deoxy-AMP synonym bmse000250 1 "Deoxyadenosine 5'-phosphate" synonym bmse000250 1 "2'-DEOXY-5'-ADENYLIC ACID" synonym bmse000250 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/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 ; INCHI na na bmse000250 1 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHI ALATIS 3.003 bmse000250 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]methoxyphosphonic acid' IUPAC bmse000250 1 '[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000250 1 '[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000250 1 '[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000250 1 '[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000250 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)O)O bmse000250 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 P22 P 5.0474 3.4584 1 bmse000250 1 O20 O 5.3548 2.5068 2 bmse000250 1 O17 O 5.9990 3.7658 3 bmse000250 1 O18 O 4.7400 4.4100 4 bmse000250 1 O16 O 6.7523 1.0890 5 bmse000250 1 O21 O 4.4025 0.0053 6 bmse000250 1 O19 O 4.0958 3.1510 7 bmse000250 1 N11 N 2.8660 -4.5600 8 bmse000250 1 N15 N 4.6783 -1.7553 9 bmse000250 1 N14 N 4.6783 -3.3648 10 bmse000250 1 N12 N 2.0000 -3.0600 11 bmse000250 1 N13 N 2.8660 -1.5600 12 bmse000250 1 C2 C 4.6844 1.7648 13 bmse000250 1 C7 C 4.9889 -0.8048 14 bmse000250 1 C6 C 4.9917 0.8132 15 bmse000250 1 C5 C 5.9423 0.5026 16 bmse000250 1 C1 C 5.9405 -0.4974 17 bmse000250 1 C9 C 2.8660 -3.5600 18 bmse000250 1 C10 C 3.7321 -2.0600 19 bmse000250 1 C8 C 3.7321 -3.0600 20 bmse000250 1 C4 C 5.2619 -2.5600 21 bmse000250 1 C3 C 2.0000 -2.0600 22 bmse000250 1 H36 H 5.1557 4.8700 23 bmse000250 1 H35 H 6.4590 3.3501 24 bmse000250 1 H34 H 7.3182 0.8358 25 bmse000250 1 H32 H 2.3291 -4.8700 26 bmse000250 1 H33 H 3.4030 -4.8700 27 bmse000250 1 H25 H 4.3035 2.2541 28 bmse000250 1 H26 H 4.1364 1.4747 29 bmse000250 1 H31 H 5.4266 -1.2439 30 bmse000250 1 H30 H 4.3795 0.9113 31 bmse000250 1 H29 H 6.4942 0.2202 32 bmse000250 1 H23 H 6.0684 -1.1041 33 bmse000250 1 H24 H 6.5572 -0.4337 34 bmse000250 1 H28 H 5.8819 -2.5600 35 bmse000250 1 H27 H 1.4631 -1.7500 36 bmse000250 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P22 P1 BMRB bmse000250 1 O20 O2 BMRB bmse000250 1 O17 O3 BMRB bmse000250 1 O18 O4 BMRB bmse000250 1 O16 O5 BMRB bmse000250 1 O21 O6 BMRB bmse000250 1 O19 O7 BMRB bmse000250 1 N11 N8 BMRB bmse000250 1 N15 N9 BMRB bmse000250 1 N14 N10 BMRB bmse000250 1 N12 N11 BMRB bmse000250 1 N13 N12 BMRB bmse000250 1 C2 C13 BMRB bmse000250 1 C7 C14 BMRB bmse000250 1 C6 C15 BMRB bmse000250 1 C5 C16 BMRB bmse000250 1 C1 C17 BMRB bmse000250 1 C9 C18 BMRB bmse000250 1 C10 C19 BMRB bmse000250 1 C8 C20 BMRB bmse000250 1 C4 C21 BMRB bmse000250 1 C3 C22 BMRB bmse000250 1 H36 H23 BMRB bmse000250 1 H35 H24 BMRB bmse000250 1 H34 H25 BMRB bmse000250 1 H32 H26 BMRB bmse000250 1 H33 H27 BMRB bmse000250 1 H25 H28 BMRB bmse000250 1 H26 H29 BMRB bmse000250 1 H31 H30 BMRB bmse000250 1 H30 H31 BMRB bmse000250 1 H29 H32 BMRB bmse000250 1 H23 H33 BMRB bmse000250 1 H24 H34 BMRB bmse000250 1 H28 H35 BMRB bmse000250 1 H27 H36 BMRB bmse000250 1 P22 P22 ALATIS bmse000250 1 O20 O20 ALATIS bmse000250 1 O17 O17 ALATIS bmse000250 1 O18 O18 ALATIS bmse000250 1 O16 O16 ALATIS bmse000250 1 O21 O21 ALATIS bmse000250 1 O19 O19 ALATIS bmse000250 1 N11 N11 ALATIS bmse000250 1 N15 N15 ALATIS bmse000250 1 N14 N14 ALATIS bmse000250 1 N12 N12 ALATIS bmse000250 1 N13 N13 ALATIS bmse000250 1 C2 C2 ALATIS bmse000250 1 C7 C7 ALATIS bmse000250 1 C6 C6 ALATIS bmse000250 1 C5 C5 ALATIS bmse000250 1 C1 C1 ALATIS bmse000250 1 C9 C9 ALATIS bmse000250 1 C10 C10 ALATIS bmse000250 1 C8 C8 ALATIS bmse000250 1 C4 C4 ALATIS bmse000250 1 C3 C3 ALATIS bmse000250 1 H36 H36 ALATIS bmse000250 1 H35 H35 ALATIS bmse000250 1 H34 H34 ALATIS bmse000250 1 H32 H32 ALATIS bmse000250 1 H33 H33 ALATIS bmse000250 1 H25 H25 ALATIS bmse000250 1 H26 H26 ALATIS bmse000250 1 H31 H31 ALATIS bmse000250 1 H30 H30 ALATIS bmse000250 1 H29 H29 ALATIS bmse000250 1 H23 H23 ALATIS bmse000250 1 H24 H24 ALATIS bmse000250 1 H28 H28 ALATIS bmse000250 1 H27 H27 ALATIS bmse000250 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 P22 O20 bmse000250 1 2 covalent SING P22 O17 bmse000250 1 3 covalent SING P22 O18 bmse000250 1 4 covalent DOUB P22 O19 bmse000250 1 5 covalent SING O20 C2 bmse000250 1 6 covalent SING O17 H35 bmse000250 1 7 covalent SING O18 H36 bmse000250 1 8 covalent SING C5 O16 bmse000250 1 9 covalent SING O16 H34 bmse000250 1 10 covalent SING O21 C7 bmse000250 1 11 covalent SING O21 C6 bmse000250 1 12 covalent SING N11 C9 bmse000250 1 13 covalent SING N11 H32 bmse000250 1 14 covalent SING N11 H33 bmse000250 1 15 covalent SING C7 N15 bmse000250 1 16 covalent SING N15 C10 bmse000250 1 17 covalent SING N15 C4 bmse000250 1 18 covalent SING N14 C8 bmse000250 1 19 covalent DOUB N14 C4 bmse000250 1 20 covalent SING N12 C9 bmse000250 1 21 covalent DOUB N12 C3 bmse000250 1 22 covalent DOUB N13 C10 bmse000250 1 23 covalent SING N13 C3 bmse000250 1 24 covalent SING C6 C2 bmse000250 1 25 covalent SING C2 H25 bmse000250 1 26 covalent SING C2 H26 bmse000250 1 27 covalent SING C7 C1 bmse000250 1 28 covalent SING C7 H31 bmse000250 1 29 covalent SING C6 C5 bmse000250 1 30 covalent SING C6 H30 bmse000250 1 31 covalent SING C5 C1 bmse000250 1 32 covalent SING C5 H29 bmse000250 1 33 covalent SING C1 H23 bmse000250 1 34 covalent SING C1 H24 bmse000250 1 35 covalent DOUB C9 C8 bmse000250 1 36 covalent SING C10 C8 bmse000250 1 37 covalent SING C4 H28 bmse000250 1 38 covalent SING C3 H27 bmse000250 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 85165057 sid dAMP 'matching entry' bmse000250 1 no PubChem 155929 sid dAMP 'matching entry' bmse000250 1 no PubChem 3651 sid dAMP 'matching entry' bmse000250 1 no PubChem 12599 cid dAMP 'matching entry' bmse000250 1 no KEGG C00360 'compound ID' dAMP 'matching entry' bmse000250 1 no ChemIDplus 000653634 ? dAMP 'matching entry' bmse000250 1 no 'CAS Registry' 653-63-4 'registry number' dAMP 'matching entry' bmse000250 1 no 'CAS Registry' 75688-15-2 'registry number' dAMP 'matching entry' bmse000250 1 no 'CAS Registry' 87578-08-3 'registry number' dAMP 'matching entry' bmse000250 1 no 'CAS Registry' 29576-96-3 'registry number' dAMP 'matching entry' bmse000250 1 no 'CAS Registry' 2922-74-9 'registry number' dAMP 'matching entry' bmse000250 1 no EINECS 211-503-1 ? dAMP 'matching entry' bmse000250 1 no PDB A3A 'Chemical Component' dAMP 'matching entry' bmse000250 1 no PDB D5M 'Chemical Component' dAMP 'matching entry' bmse000250 1 no PDB DA 'Chemical Component' dAMP 'matching entry' bmse000250 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 bmse000250 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000250 _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 dAMP 'natural abundance' 1 $dAMP Solute Saturated 1 Sigma dAMP D5875 bmse000250 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000250 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000250 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000250 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000250 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 bmse000250 _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 bmse000250 1 temperature 298 K bmse000250 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000250 _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' bmse000250 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000250 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000250 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000250 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000250 2 Processing bmse000250 2 'Data analysis' bmse000250 2 'Peak picking' bmse000250 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000250 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000250 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000250 3 'Peak picking' bmse000250 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000250 _Software.ID 4 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000250 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000250 4 'Peak picking' bmse000250 4 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 bmse000250 _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 bmse000250 _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 bmse000250 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000250 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000250 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000250 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000250 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000250 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' bmse000250 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000250 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000250 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000250 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000250 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000250 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000250 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000250 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000250 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000250 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000250 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000250 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000250 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000250 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000250 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000250 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000250 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 bmse000250 _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 bmse000250 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000250 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 bmse000250 _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 bmse000250 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000250 1 3 '1D 13C' 1 $sample_1 bmse000250 1 4 '1D DEPT90' 1 $sample_1 bmse000250 1 5 '1D DEPT135' 1 $sample_1 bmse000250 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000250 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_4 bmse000250 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 64.415 1 C13 bmse000250 1 2 1 1 1 C7 C 13 87.380 1 C14 bmse000250 1 3 1 1 1 C6 C 13 90.182 1 C15 bmse000250 1 4 1 1 1 C5 C 13 74.014 1 C16 bmse000250 1 5 1 1 1 C1 C 13 41.769 1 C17 bmse000250 1 6 1 1 1 C4 C 13 142.937 1 C21 bmse000250 1 7 1 1 1 C3 C 13 155.063 1 C22 bmse000250 1 8 1 1 1 H25 H 1 3.811 ? H28 bmse000250 1 9 1 1 1 H26 H 1 3.811 ? H29 bmse000250 1 10 1 1 1 H31 H 1 6.431 ? H30 bmse000250 1 11 1 1 1 H30 H 1 4.179 ? H31 bmse000250 1 12 1 1 1 H29 H 1 4.643 ? H32 bmse000250 1 13 1 1 1 H23 H 1 2.804 ? H33 bmse000250 1 14 1 1 1 H23 H 1 2.552 ? H33 bmse000250 1 15 1 1 1 H24 H 1 2.804 ? H34 bmse000250 1 16 1 1 1 H24 H 1 2.552 ? H34 bmse000250 1 17 1 1 1 H28 H 1 8.278 ? H35 bmse000250 1 18 1 1 1 H27 H 1 8.152 ? H36 bmse000250 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 bmse000250 _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 bmse000250 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 bmse000250 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000250 1 2 bmse000250 1 3 bmse000250 1 4 bmse000250 1 5 bmse000250 1 6 bmse000250 1 7 bmse000250 1 8 bmse000250 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 bmse000250 1 2 1 0.5 integration bmse000250 1 3 1 0.5 integration bmse000250 1 4 1 0.5 integration bmse000250 1 5 1 0.5 integration bmse000250 1 6 2 0.5 integration bmse000250 1 7 1 0.5 integration bmse000250 1 8 1 0.5 integration bmse000250 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 8.278 d bmse000250 1 2 1 8.152 d bmse000250 1 3 1 6.431 m bmse000250 1 4 1 4.643 m bmse000250 1 5 1 4.179 m bmse000250 1 6 1 3.811 m bmse000250 1 7 1 2.804 m bmse000250 1 8 1 2.552 m bmse000250 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 8.278 1 1 1 1 H28 bmse000250 1 2 1 8.152 1 1 1 1 H27 bmse000250 1 3 1 6.431 1 1 1 1 H31 bmse000250 1 4 1 4.643 1 1 1 1 H29 bmse000250 1 5 1 4.179 1 1 1 1 H30 bmse000250 1 6 1 3.811 1 1 1 1 H25 bmse000250 1 6 1 3.811 1 1 1 1 H26 bmse000250 1 7 1 2.804 1 1 1 1 H23 bmse000250 1 7 1 2.804 1 1 1 1 H24 bmse000250 1 8 1 2.552 1 1 1 1 H23 bmse000250 1 8 1 2.552 1 1 1 1 H24 bmse000250 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 bmse000250 _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 bmse000250 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 bmse000250 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000250 2 2 bmse000250 2 3 bmse000250 2 4 bmse000250 2 5 bmse000250 2 6 bmse000250 2 7 bmse000250 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 1 155.063 bmse000250 2 2 1 142.937 bmse000250 2 3 1 90.182 bmse000250 2 4 1 87.380 bmse000250 2 5 1 74.014 bmse000250 2 6 1 64.415 bmse000250 2 7 1 41.769 bmse000250 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 1 155.063 1 1 1 1 C3 bmse000250 2 2 1 142.937 1 1 1 1 C4 bmse000250 2 3 1 90.182 1 1 1 1 C6 bmse000250 2 4 1 87.380 1 1 1 1 C7 bmse000250 2 5 1 74.014 1 1 1 1 C5 bmse000250 2 6 1 64.415 1 1 1 1 C2 bmse000250 2 7 1 41.769 1 1 1 1 C1 bmse000250 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 bmse000250 _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' 18115.9420289855 bmse000250 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 bmse000250 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000250 3 2 bmse000250 3 3 bmse000250 3 4 bmse000250 3 5 bmse000250 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 1 155.088 bmse000250 3 2 1 142.959 bmse000250 3 3 1 90.186 bmse000250 3 4 1 87.390 bmse000250 3 5 1 74.018 bmse000250 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 1 155.088 1 1 1 1 C3 bmse000250 3 2 1 142.959 1 1 1 1 C4 bmse000250 3 3 1 90.186 1 1 1 1 C6 bmse000250 3 4 1 87.390 1 1 1 1 C7 bmse000250 3 5 1 74.018 1 1 1 1 C5 bmse000250 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 bmse000250 _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' 18115.9420289855 bmse000250 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 bmse000250 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000250 4 2 bmse000250 4 3 bmse000250 4 4 bmse000250 4 5 bmse000250 4 6 bmse000250 4 7 bmse000250 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 1 155.078 positive bmse000250 4 2 1 142.953 positive bmse000250 4 3 1 90.184 positive bmse000250 4 4 1 87.385 positive bmse000250 4 5 1 74.015 positive bmse000250 4 6 1 64.416 negative bmse000250 4 7 1 41.760 negative bmse000250 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 1 155.078 1 1 1 1 C3 bmse000250 4 2 1 142.953 1 1 1 1 C4 bmse000250 4 3 1 90.184 1 1 1 1 C6 bmse000250 4 4 1 87.385 1 1 1 1 C7 bmse000250 4 5 1 74.015 1 1 1 1 C5 bmse000250 4 6 1 64.416 1 1 1 1 C2 bmse000250 4 7 1 41.760 1 1 1 1 C1 bmse000250 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 bmse000250 _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 bmse000250 5 2 C 13 'Full C' 13080.444735121 bmse000250 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 bmse000250 5 3 $software_3 bmse000250 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000250 5 2 bmse000250 5 3 bmse000250 5 4 bmse000250 5 5 bmse000250 5 6 bmse000250 5 7 bmse000250 5 8 bmse000250 5 9 bmse000250 5 10 bmse000250 5 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 8.152 bmse000250 5 1 2 155.029 bmse000250 5 2 1 8.272 bmse000250 5 2 2 142.890 bmse000250 5 3 1 4.181 bmse000250 5 3 2 90.139 bmse000250 5 4 1 6.427 bmse000250 5 4 2 87.381 bmse000250 5 5 1 4.640 bmse000250 5 5 2 73.988 bmse000250 5 6 1 3.843 bmse000250 5 6 2 64.379 bmse000250 5 7 1 3.777 bmse000250 5 7 2 64.346 bmse000250 5 8 1 2.802 bmse000250 5 8 2 41.697 bmse000250 5 9 1 2.548 bmse000250 5 9 2 41.697 bmse000250 5 10 1 3.805 bmse000250 5 10 2 90.135 bmse000250 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 8.152 1 1 1 1 H27 bmse000250 5 1 2 155.029 1 1 1 1 C3 bmse000250 5 2 1 8.272 1 1 1 1 H28 bmse000250 5 2 2 142.890 1 1 1 1 C4 bmse000250 5 3 1 4.181 1 1 1 1 H30 bmse000250 5 3 2 90.139 1 1 1 1 C6 bmse000250 5 4 1 6.427 1 1 1 1 H31 bmse000250 5 4 2 87.381 1 1 1 1 C7 bmse000250 5 5 1 4.640 1 1 1 1 H29 bmse000250 5 5 2 73.988 1 1 1 1 C5 bmse000250 5 6 1 3.843 1 1 1 1 H25 bmse000250 5 6 1 3.843 1 1 1 1 H26 bmse000250 5 6 2 64.379 1 1 1 1 C2 bmse000250 5 7 1 3.777 1 1 1 1 H25 bmse000250 5 7 1 3.777 1 1 1 1 H26 bmse000250 5 7 2 64.346 1 1 1 1 C2 bmse000250 5 8 1 2.802 1 1 1 1 H23 bmse000250 5 8 1 2.802 1 1 1 1 H24 bmse000250 5 8 2 41.697 1 1 1 1 C1 bmse000250 5 9 1 2.548 1 1 1 1 H23 bmse000250 5 9 1 2.548 1 1 1 1 H24 bmse000250 5 9 2 41.697 1 1 1 1 C1 bmse000250 5 10 1 3.805 1 1 1 1 H25 bmse000250 5 10 1 3.805 1 1 1 1 H26 bmse000250 5 10 2 90.135 1 1 1 1 C6 bmse000250 5 stop_ save_