data_bmse000320 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000320 _Entry.Title 2'-Deoxyuridine _Entry.Version_type update _Entry.Submission_date 2007-12-21 _Entry.Accession_date 2007-12-21 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-21 _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/BMSE000320 _Entry.BMRB_internal_directory_name 2_Deoxyuridine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000320 2 Ian Lewis ? bmse000320 3 Mark Anderson E. bmse000320 4 John Markley L. bmse000320 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 bmse000320 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000320 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000320 '1H chemical shifts' 9 bmse000320 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-21 2007-12-21 original BMRB 'Original spectra from MMC' bmse000320 2 2008-01-22 2007-12-21 update BMRB 'bug fix: accounted for HSQC and/or HMBC' bmse000320 3 2008-02-28 2007-12-21 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000320 4 2008-03-19 2007-12-21 update Author 'Assignments by na ?' bmse000320 5 2008-04-24 2007-12-21 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000320 6 2008-07-09 2007-12-21 update BMRB 'fixed misplaced 2D coordinates' bmse000320 7 2008-10-21 2007-12-21 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000320 8 2008-10-21 2007-12-21 update BMRB 'Added assembly and entity information' bmse000320 9 2008-10-28 2007-12-21 update BMRB 'added image and structure file paths' bmse000320 10 2008-11-03 2007-12-21 update BMRB 'Altered tag names due to dictionary update' bmse000320 11 2009-07-20 2007-12-21 update BMRB 'Updated the InChI string to match PubChem' bmse000320 12 2010-11-10 2007-12-21 update BMRB 'Reset sweep widths to those found in parameter files' bmse000320 13 2010-11-30 2007-12-21 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000320 14 2011-01-31 2007-12-21 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000320 15 2011-03-04 2007-12-21 update BMRB 'Fixed peak list ID issue' bmse000320 16 2011-04-04 2007-12-21 update BMRB 'Added Provenance tag to chem_comp' bmse000320 17 2011-04-11 2007-12-21 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000320 18 2011-09-09 2007-12-21 update BMRB 'Brought up to date with latest Dictionary' bmse000320 19 2011-09-21 2007-12-21 update BMRB 'Added base dir to data file path' bmse000320 20 2011-12-14 2007-12-21 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000320 21 2012-06-14 2007-12-21 update BMRB 'removed existing assignments, existing spectral peaks' bmse000320 22 2012-06-14 2007-12-21 update BMRB 'Updating transitions; fixed peak description' bmse000320 23 2012-06-19 2007-12-21 update BMRB 'removed existing assignments, existing spectral peaks' bmse000320 24 2012-06-19 2007-12-21 update BMRB 'Updating transitions; fixed peak description' bmse000320 25 2012-09-13 2007-12-21 update BMRB 'Added PubChem SID 85165120 to database loop' bmse000320 26 2012-10-17 2007-12-21 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000320 27 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000320 28 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000320 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000320 _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. bmse000320 1 2 T. Barrett T. ? bmse000320 1 3 D. Benson D. A. bmse000320 1 4 S. Bryant S. H. bmse000320 1 5 K. Canese K. ? bmse000320 1 6 V. Chetvenin V. ? bmse000320 1 7 D. Church D. M. bmse000320 1 8 M. DiCuccio M. ? bmse000320 1 9 R. Edgar R. ? bmse000320 1 10 S. Federhen S. ? bmse000320 1 11 L. Geer L. Y. bmse000320 1 12 W. Helmberg W. ? bmse000320 1 13 Y. Kapustin Y. ? bmse000320 1 14 D. Kenton D. L. bmse000320 1 15 O. Khovayko O. ? bmse000320 1 16 D. Lipman D. J. bmse000320 1 17 T. Madden T. L. bmse000320 1 18 D. Maglott D. R. bmse000320 1 19 J. Ostell J. ? bmse000320 1 20 K. Pruitt K. D. bmse000320 1 21 G. Schuler G. D. bmse000320 1 22 L. Schriml L. M. bmse000320 1 23 E. Sequeira E. ? bmse000320 1 24 S. Sherry S. T. bmse000320 1 25 K. Sirotkin K. ? bmse000320 1 26 A. Souvorov A. ? bmse000320 1 27 G. Starchenko G. ? bmse000320 1 28 T. Suzek T. O. bmse000320 1 29 R. Tatusov R. ? bmse000320 1 30 T. Tatusova T. A. bmse000320 1 31 L. Bagner L. ? bmse000320 1 32 E. Yaschenko E. ? bmse000320 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000320 _Assembly.ID 1 _Assembly.Name 2'-Deoxyuridine _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'-Deoxyuridine 1 $2-Deoxyuridine yes native no no bmse000320 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-Deoxyuridine _Entity.Sf_category entity _Entity.Sf_framecode 2-Deoxyuridine _Entity.Entry_ID bmse000320 _Entity.ID 1 _Entity.Name 2'-Deoxyuridine _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 bmse000320 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 bmse000320 _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-Deoxyuridine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000320 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 bmse000320 _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-Deoxyuridine 'chemical synthesis' bmse000320 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 bmse000320 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2'-Deoxyuridine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000320 _Chem_comp.InChI_code InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N2 O5' _Chem_comp.Formula_weight 228.20198 _Chem_comp.Formula_mono_iso_wt_nat 228.0746215061 _Chem_comp.Formula_mono_iso_wt_13C 237.1048150463 _Chem_comp.Formula_mono_iso_wt_15N 230.0686912925 _Chem_comp.Formula_mono_iso_wt_13C_15N 239.0988848327 _Chem_comp.Image_file_name bmse000320.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000320.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 'Uracil deoxyriboside' synonym bmse000320 1 2-Deoxyuridine synonym bmse000320 1 2'-Deoxyuridine synonym bmse000320 1 1-(2-Deoxy-beta-D-ribofuranosyl)uracil synonym bmse000320 1 Deoxyuridine synonym bmse000320 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/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 ; INCHI na na bmse000320 1 InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHI ALATIS 3.003 bmse000320 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 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione PUBCHEM_IUPAC_NAME bmse000320 1 1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000320 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione PUBCHEM_IUPAC_OPENEYE_NAME bmse000320 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyrimidine-2,4-dione PUBCHEM_IUPAC_CAS_NAME bmse000320 1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000320 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=CC(=O)NC2=O)CO)O bmse000320 1 isomeric C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O bmse000320 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 O16 O 4.5411 -1.2153 1 bmse000320 1 O13 O 2.6443 -2.9754 2 bmse000320 1 O12 O 5.8144 -2.8709 3 bmse000320 1 O15 O 2.0000 0.3725 4 bmse000320 1 O14 O 3.7321 3.3725 5 bmse000320 1 N11 N 3.7321 0.3725 6 bmse000320 1 N10 N 2.8660 1.8725 7 bmse000320 1 C5 C 3.2321 -2.1664 8 bmse000320 1 C3 C 2.9230 -1.2153 9 bmse000320 1 C8 C 3.7321 -0.6275 10 bmse000320 1 C6 C 4.2321 -2.1664 11 bmse000320 1 C4 C 4.8198 -2.9754 12 bmse000320 1 C9 C 2.8660 0.8725 13 bmse000320 1 C2 C 4.5981 0.8725 14 bmse000320 1 C1 C 4.5981 1.8725 15 bmse000320 1 C7 C 3.7321 2.3725 16 bmse000320 1 H23 H 3.5135 -2.7188 17 bmse000320 1 H25 H 4.2845 -0.3461 18 bmse000320 1 H19 H 2.6130 -0.6784 19 bmse000320 1 H20 H 2.3566 -1.4675 20 bmse000320 1 H24 H 4.8444 -2.0694 21 bmse000320 1 H21 H 4.2626 -3.2472 22 bmse000320 1 H22 H 4.9907 -3.5714 23 bmse000320 1 H28 H 2.0277 -2.9106 24 bmse000320 1 H18 H 5.1350 0.5625 25 bmse000320 1 H26 H 2.3291 2.1825 26 bmse000320 1 H17 H 5.1350 2.1825 27 bmse000320 1 H27 H 6.1788 -3.3725 28 bmse000320 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000320 1 O13 O2 BMRB bmse000320 1 O12 O3 BMRB bmse000320 1 O15 O4 BMRB bmse000320 1 O14 O5 BMRB bmse000320 1 N11 N6 BMRB bmse000320 1 N10 N7 BMRB bmse000320 1 C5 C8 BMRB bmse000320 1 C3 C9 BMRB bmse000320 1 C8 C10 BMRB bmse000320 1 C6 C11 BMRB bmse000320 1 C4 C12 BMRB bmse000320 1 C9 C13 BMRB bmse000320 1 C2 C14 BMRB bmse000320 1 C1 C15 BMRB bmse000320 1 C7 C16 BMRB bmse000320 1 H23 H17 BMRB bmse000320 1 H25 H18 BMRB bmse000320 1 H19 H19 BMRB bmse000320 1 H20 H20 BMRB bmse000320 1 H24 H21 BMRB bmse000320 1 H21 H22 BMRB bmse000320 1 H22 H23 BMRB bmse000320 1 H28 H24 BMRB bmse000320 1 H18 H25 BMRB bmse000320 1 H26 H26 BMRB bmse000320 1 H17 H27 BMRB bmse000320 1 H27 H28 BMRB bmse000320 1 O16 O16 ALATIS bmse000320 1 O13 O13 ALATIS bmse000320 1 O12 O12 ALATIS bmse000320 1 O15 O15 ALATIS bmse000320 1 O14 O14 ALATIS bmse000320 1 N11 N11 ALATIS bmse000320 1 N10 N10 ALATIS bmse000320 1 C5 C5 ALATIS bmse000320 1 C3 C3 ALATIS bmse000320 1 C8 C8 ALATIS bmse000320 1 C6 C6 ALATIS bmse000320 1 C4 C4 ALATIS bmse000320 1 C9 C9 ALATIS bmse000320 1 C2 C2 ALATIS bmse000320 1 C1 C1 ALATIS bmse000320 1 C7 C7 ALATIS bmse000320 1 H23 H23 ALATIS bmse000320 1 H25 H25 ALATIS bmse000320 1 H19 H19 ALATIS bmse000320 1 H20 H20 ALATIS bmse000320 1 H24 H24 ALATIS bmse000320 1 H21 H21 ALATIS bmse000320 1 H22 H22 ALATIS bmse000320 1 H28 H28 ALATIS bmse000320 1 H18 H18 ALATIS bmse000320 1 H26 H26 ALATIS bmse000320 1 H17 H17 ALATIS bmse000320 1 H27 H27 ALATIS bmse000320 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 O16 C8 bmse000320 1 2 covalent SING O16 C6 bmse000320 1 3 covalent SING C5 O13 bmse000320 1 4 covalent SING O13 H28 bmse000320 1 5 covalent SING O12 C4 bmse000320 1 6 covalent SING O12 H27 bmse000320 1 7 covalent DOUB O15 C9 bmse000320 1 8 covalent DOUB O14 C7 bmse000320 1 9 covalent SING C8 N11 bmse000320 1 10 covalent SING N11 C9 bmse000320 1 11 covalent SING N11 C2 bmse000320 1 12 covalent SING N10 C9 bmse000320 1 13 covalent SING N10 C7 bmse000320 1 14 covalent SING N10 H26 bmse000320 1 15 covalent SING C5 C3 bmse000320 1 16 covalent SING C5 C6 bmse000320 1 17 covalent SING C5 H23 bmse000320 1 18 covalent SING C3 C8 bmse000320 1 19 covalent SING C3 H19 bmse000320 1 20 covalent SING C3 H20 bmse000320 1 21 covalent SING C8 H25 bmse000320 1 22 covalent SING C6 C4 bmse000320 1 23 covalent SING C6 H24 bmse000320 1 24 covalent SING C4 H21 bmse000320 1 25 covalent SING C4 H22 bmse000320 1 26 covalent DOUB C2 C1 bmse000320 1 27 covalent SING C2 H18 bmse000320 1 28 covalent SING C1 C7 bmse000320 1 29 covalent SING C1 H17 bmse000320 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 85165120 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 13712 cid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 14798096 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 24893831 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 3809 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 29281832 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 26754277 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no PubChem 12034270 sid 2'-Deoxyuridine 'matching entry' bmse000320 1 no 'CAS Registry' 951-78-0 'registry number' 2'-Deoxyuridine 'matching entry' bmse000320 1 no KEGG C00526 'compound ID' 2'-Deoxyuridine 'matching entry' bmse000320 1 no 'Thomson Pharma' 00021708 ? 2'-Deoxyuridine 'matching entry' bmse000320 1 no NCGC NCGC00142492-01 ? 2'-Deoxyuridine 'matching entry' bmse000320 1 no ZINC ZINC00155696 ? 2'-Deoxyuridine 'matching entry' bmse000320 1 no Sigma-Aldrich D5412_SIGMA ? 2'-Deoxyuridine 'matching entry' bmse000320 1 no ChemSpider 13118 ? 2'-Deoxyuridine 'matching entry' bmse000320 1 no PDB DUR 'Chemical Component' 2'-Deoxyuridine 'matching entry' bmse000320 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 bmse000320 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000320 _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 2'-Deoxyuridine 'natural abundance' 1 $2-Deoxyuridine Solute 100 mM sigma 2'-Deoxyuridine D-5412 bmse000320 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000320 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000320 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000320 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000320 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 bmse000320 _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 bmse000320 1 temperature 298 K bmse000320 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000320 _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' bmse000320 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000320 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000320 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000320 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000320 2 Processing bmse000320 2 'Data analysis' bmse000320 2 'Peak picking' bmse000320 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000320 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000320 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000320 3 Processing bmse000320 3 'Data analysis' bmse000320 3 'Peak picking' bmse000320 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000320 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000320 _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_500 bmse000320 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000320 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000320 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000320 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000320 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 bmse000320 _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 bmse000320 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000320 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 bmse000320 _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 bmse000320 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000320 1 3 '1D 13C' 1 $sample_1 bmse000320 1 4 '1D DEPT90' 1 $sample_1 bmse000320 1 5 '1D DEPT135' 1 $sample_1 bmse000320 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000320 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000320 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 bmse000320 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 C5 C 13 73.19 1 C8 bmse000320 1 2 1 1 1 C3 C 13 41.404 1 C9 bmse000320 1 3 1 1 1 C8 C 13 88.185 1 C10 bmse000320 1 4 1 1 1 C6 C 13 89.416 1 C11 bmse000320 1 5 1 1 1 C4 C 13 63.916 1 C12 bmse000320 1 6 1 1 1 C9 C 13 154.378 1 C13 bmse000320 1 7 1 1 1 C2 C 13 144.691 1 C14 bmse000320 1 8 1 1 1 C1 C 13 104.912 1 C15 bmse000320 1 9 1 1 1 C7 C 13 169.1 1 C16 bmse000320 1 10 1 1 1 H23 H 1 4.451 1 H17 bmse000320 1 11 1 1 1 H25 H 1 6.271 1 H18 bmse000320 1 12 1 1 1 H19 H 1 2.385 2 H19 bmse000320 1 13 1 1 1 H20 H 1 2.385 2 H20 bmse000320 1 14 1 1 1 H24 H 1 4.038 1 H21 bmse000320 1 15 1 1 1 H21 H 1 3.784 2 H22 bmse000320 1 16 1 1 1 H22 H 1 3.784 2 H23 bmse000320 1 17 1 1 1 H18 H 1 7.841 1 H25 bmse000320 1 18 1 1 1 H17 H 1 5.876 1 H27 bmse000320 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 bmse000320 _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' 7002.80112044818 bmse000320 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 bmse000320 1 3 $software_3 bmse000320 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000320 1 2 bmse000320 1 3 bmse000320 1 4 bmse000320 1 5 bmse000320 1 6 bmse000320 1 7 bmse000320 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 bmse000320 1 2 1 0.5 integration bmse000320 1 3 1 0.5 integration bmse000320 1 4 1 0.5 integration bmse000320 1 5 1 0.5 integration bmse000320 1 6 2 0.5 integration bmse000320 1 7 2 0.5 integration bmse000320 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 7.841 d bmse000320 1 2 1 6.271 t bmse000320 1 3 1 5.876 d bmse000320 1 4 1 4.451 m bmse000320 1 5 1 4.038 m bmse000320 1 6 1 3.784 q bmse000320 1 7 1 2.385 m bmse000320 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 7.841 1 1 1 1 H18 bmse000320 1 2 1 6.271 1 1 1 1 H25 bmse000320 1 3 1 5.876 1 1 1 1 H17 bmse000320 1 4 1 4.451 1 1 1 1 H23 bmse000320 1 5 1 4.038 1 1 1 1 H24 bmse000320 1 6 1 3.784 1 1 1 1 H21 bmse000320 1 6 1 3.784 1 1 1 1 H22 bmse000320 1 7 1 2.385 1 1 1 1 H19 bmse000320 1 7 1 2.385 1 1 1 1 H20 bmse000320 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000320 1 2 bmse000320 1 3 bmse000320 1 4 bmse000320 1 5 bmse000320 1 6 bmse000320 1 7 bmse000320 1 8 bmse000320 1 9 bmse000320 1 10 bmse000320 1 11 bmse000320 1 12 bmse000320 1 13 bmse000320 1 14 bmse000320 1 15 bmse000320 1 16 bmse000320 1 17 bmse000320 1 18 bmse000320 1 19 bmse000320 1 20 bmse000320 1 21 bmse000320 1 22 bmse000320 1 23 bmse000320 1 24 bmse000320 1 25 bmse000320 1 26 bmse000320 1 27 bmse000320 1 28 bmse000320 1 29 bmse000320 1 30 bmse000320 1 31 bmse000320 1 32 bmse000320 1 33 bmse000320 1 34 bmse000320 1 35 bmse000320 1 36 bmse000320 1 37 bmse000320 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 12.19 Height bmse000320 1 2 12.50 Height bmse000320 1 3 4.67 Height bmse000320 1 4 9.34 Height bmse000320 1 5 4.86 Height bmse000320 1 6 8.81 Height bmse000320 1 7 8.75 Height bmse000320 1 8 2.72 Height bmse000320 1 9 5.40 Height bmse000320 1 10 4.66 Height bmse000320 1 11 4.63 Height bmse000320 1 12 5.62 Height bmse000320 1 13 2.92 Height bmse000320 1 14 2.87 Height bmse000320 1 15 6.34 Height bmse000320 1 16 6.76 Height bmse000320 1 17 3.23 Height bmse000320 1 18 5.00 Height bmse000320 1 19 4.92 Height bmse000320 1 20 9.55 Height bmse000320 1 21 8.88 Height bmse000320 1 22 9.04 Height bmse000320 1 23 8.60 Height bmse000320 1 24 5.29 Height bmse000320 1 25 4.86 Height bmse000320 1 26 1.65 Height bmse000320 1 27 2.07 Height bmse000320 1 28 2.10 Height bmse000320 1 29 2.50 Height bmse000320 1 30 5.78 Height bmse000320 1 31 6.53 Height bmse000320 1 32 6.79 Height bmse000320 1 33 10.01 Height bmse000320 1 34 9.88 Height bmse000320 1 35 6.32 Height bmse000320 1 36 3.41 Height bmse000320 1 37 1.89 Height bmse000320 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 7.8495 bmse000320 1 2 1 7.8333 bmse000320 1 3 1 6.2849 bmse000320 1 4 1 6.2716 bmse000320 1 5 1 6.2582 bmse000320 1 6 1 5.8846 bmse000320 1 7 1 5.8684 bmse000320 1 8 1 4.4657 bmse000320 1 9 1 4.4576 bmse000320 1 10 1 4.4529 bmse000320 1 11 1 4.4501 bmse000320 1 12 1 4.4452 bmse000320 1 13 1 4.4371 bmse000320 1 14 1 4.0500 bmse000320 1 15 1 4.0420 bmse000320 1 16 1 4.0331 bmse000320 1 17 1 4.0254 bmse000320 1 18 1 3.8421 bmse000320 1 19 1 3.8351 bmse000320 1 20 1 3.8171 bmse000320 1 21 1 3.8102 bmse000320 1 22 1 3.7630 bmse000320 1 23 1 3.7527 bmse000320 1 24 1 3.7380 bmse000320 1 25 1 3.7278 bmse000320 1 26 1 2.4358 bmse000320 1 27 1 2.4272 bmse000320 1 28 1 2.4230 bmse000320 1 29 1 2.4140 bmse000320 1 30 1 2.4074 bmse000320 1 31 1 2.3987 bmse000320 1 32 1 2.3945 bmse000320 1 33 1 2.3853 bmse000320 1 34 1 2.3715 bmse000320 1 35 1 2.3578 bmse000320 1 36 1 2.3430 bmse000320 1 37 1 2.3297 bmse000320 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 bmse000320 _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' 27777.7777777778 bmse000320 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 bmse000320 2 3 $software_3 bmse000320 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000320 2 2 bmse000320 2 3 bmse000320 2 4 bmse000320 2 5 bmse000320 2 6 bmse000320 2 7 bmse000320 2 8 bmse000320 2 9 bmse000320 2 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 1 169.1 s bmse000320 2 2 1 154.378 s bmse000320 2 3 1 144.691 s bmse000320 2 4 1 104.912 s bmse000320 2 5 1 89.416 s bmse000320 2 6 1 88.185 s bmse000320 2 7 1 73.19 s bmse000320 2 8 1 63.916 s bmse000320 2 9 1 41.404 s bmse000320 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 1 169.1 1 1 1 1 C7 bmse000320 2 2 1 154.378 1 1 1 1 C9 bmse000320 2 3 1 144.691 1 1 1 1 C2 bmse000320 2 4 1 104.912 1 1 1 1 C1 bmse000320 2 5 1 89.416 1 1 1 1 C6 bmse000320 2 6 1 88.185 1 1 1 1 C8 bmse000320 2 7 1 73.19 1 1 1 1 C5 bmse000320 2 8 1 63.916 1 1 1 1 C4 bmse000320 2 9 1 41.404 1 1 1 1 C3 bmse000320 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000320 2 2 bmse000320 2 3 bmse000320 2 4 bmse000320 2 5 bmse000320 2 6 bmse000320 2 7 bmse000320 2 8 bmse000320 2 9 bmse000320 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 2.89 Height bmse000320 2 2 2.62 Height bmse000320 2 3 11.69 Height bmse000320 2 4 11.34 Height bmse000320 2 5 11.57 Height bmse000320 2 6 11.25 Height bmse000320 2 7 12.50 Height bmse000320 2 8 10.64 Height bmse000320 2 9 9.68 Height bmse000320 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 1 169.1005 bmse000320 2 2 1 154.3803 bmse000320 2 3 1 144.6895 bmse000320 2 4 1 104.9118 bmse000320 2 5 1 89.4158 bmse000320 2 6 1 88.1853 bmse000320 2 7 1 73.1904 bmse000320 2 8 1 63.9171 bmse000320 2 9 1 41.4054 bmse000320 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 bmse000320 _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' 27662.5172890733 bmse000320 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 bmse000320 3 3 $software_3 bmse000320 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000320 3 2 bmse000320 3 3 bmse000320 3 4 bmse000320 3 5 bmse000320 3 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 1 144.685 s bmse000320 3 2 1 104.902 s bmse000320 3 3 1 89.406 s bmse000320 3 4 1 88.177 s bmse000320 3 5 1 73.179 s bmse000320 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 1 144.685 1 1 1 1 C2 bmse000320 3 2 1 104.902 1 1 1 1 C1 bmse000320 3 3 1 89.406 1 1 1 1 C6 bmse000320 3 4 1 88.177 1 1 1 1 C8 bmse000320 3 5 1 73.179 1 1 1 1 C5 bmse000320 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 bmse000320 _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' 27662.5172890733 bmse000320 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 bmse000320 4 3 $software_3 bmse000320 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000320 4 2 bmse000320 4 3 bmse000320 4 4 bmse000320 4 5 bmse000320 4 6 bmse000320 4 7 bmse000320 4 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 1 144.685 s bmse000320 4 2 1 104.902 s bmse000320 4 3 1 89.406 s bmse000320 4 4 1 88.177 s bmse000320 4 5 1 73.179 s bmse000320 4 6 1 63.909 s bmse000320 4 7 1 41.395 s bmse000320 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 1 144.685 1 1 1 1 C2 bmse000320 4 2 1 104.902 1 1 1 1 C1 bmse000320 4 3 1 89.406 1 1 1 1 C6 bmse000320 4 4 1 88.177 1 1 1 1 C8 bmse000320 4 5 1 73.179 1 1 1 1 C5 bmse000320 4 6 1 63.909 1 1 1 1 C4 bmse000320 4 7 1 41.395 1 1 1 1 C3 bmse000320 4 stop_ save_