data_bmse000731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000731 _Entry.Title 3_deazauridine _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _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/BMSE000731 _Entry.BMRB_internal_directory_name 3_deazauridine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000731 2 Mark Anderson E. bmse000731 3 John Markley L. bmse000731 4 Ravi Rapolu ? bmse000731 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 bmse000731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000731 '1H chemical shifts' 10 bmse000731 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000731 2 2010-08-06 2010-03-31 update Author '1H_13C_HSQC data updated' bmse000731 3 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000731 4 2010-10-20 2010-03-31 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000731 5 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000731 6 2010-11-30 2010-03-31 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000731 7 2011-01-31 2010-03-31 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000731 8 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000731 9 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000731 10 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000731 11 2012-04-24 2010-03-31 update BMRB 'removed existing assignments, existing spectral peaks' bmse000731 12 2012-04-24 2010-03-31 update BMRB 'Updating transitions; fixed peak description' bmse000731 13 2012-04-30 2010-03-31 update BMRB 'removed existing assignments, existing spectral peaks' bmse000731 14 2012-04-30 2010-03-31 update BMRB 'Updating transitions; fixed peak description' bmse000731 15 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000731 16 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677862 to database loop' bmse000731 17 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000731 18 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000731 19 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000731 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000731 _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. bmse000731 1 2 T. Barrett T. ? bmse000731 1 3 D. Benson D. A. bmse000731 1 4 S. Bryant S. H. bmse000731 1 5 K. Canese K. ? bmse000731 1 6 V. Chetvenin V. ? bmse000731 1 7 D. Church D. M. bmse000731 1 8 M. DiCuccio M. ? bmse000731 1 9 R. Edgar R. ? bmse000731 1 10 S. Federhen S. ? bmse000731 1 11 L. Geer L. Y. bmse000731 1 12 W. Helmberg W. ? bmse000731 1 13 Y. Kapustin Y. ? bmse000731 1 14 D. Kenton D. L. bmse000731 1 15 O. Khovayko O. ? bmse000731 1 16 D. Lipman D. J. bmse000731 1 17 T. Madden T. L. bmse000731 1 18 D. Maglott D. R. bmse000731 1 19 J. Ostell J. ? bmse000731 1 20 K. Pruitt K. D. bmse000731 1 21 G. Schuler G. D. bmse000731 1 22 L. Schriml L. M. bmse000731 1 23 E. Sequeira E. ? bmse000731 1 24 S. Sherry S. T. bmse000731 1 25 K. Sirotkin K. ? bmse000731 1 26 A. Souvorov A. ? bmse000731 1 27 G. Starchenko G. ? bmse000731 1 28 T. Suzek T. O. bmse000731 1 29 R. Tatusov R. ? bmse000731 1 30 T. Tatusova T. A. bmse000731 1 31 L. Bagner L. ? bmse000731 1 32 E. Yaschenko E. ? bmse000731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000731 _Assembly.ID 1 _Assembly.Name 3-deazauridine _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 3-deazauridine 1 $3-deazauridine yes native no no bmse000731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-deazauridine _Entity.Sf_category entity _Entity.Sf_framecode 3-deazauridine _Entity.Entry_ID bmse000731 _Entity.ID 1 _Entity.Name 3-deazauridine _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 bmse000731 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 bmse000731 _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 $3-deazauridine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000731 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 bmse000731 _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 $3-deazauridine 'chemical synthesis' bmse000731 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 bmse000731 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-deazauridine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000731 _Chem_comp.InChI_code InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N O6' _Chem_comp.Formula_weight 243.21332 _Chem_comp.Formula_mono_iso_wt_nat 243.0742871551 _Chem_comp.Formula_mono_iso_wt_13C 253.1078355331 _Chem_comp.Formula_mono_iso_wt_15N 244.0713220483 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1048704263 _Chem_comp.Image_file_name bmse000731.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000731.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 DeazaUrd synonym bmse000731 1 DAU synonym bmse000731 1 '2,4(1H,3H)-Pyridinedione, 1-.beta.-D-ribofuranosyl-' synonym bmse000731 1 3-DEAZAURIDINE synonym bmse000731 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/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2 ; INCHI na na bmse000731 1 InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-2,6,8-10,12,15-16H,3-4H2/t6-,8-,9-,10-/m1/s1 INCHI ALATIS 3.003 bmse000731 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-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione PUBCHEM_IUPAC_NAME bmse000731 1 1-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyridine-2,4-quinone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000731 1 1-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridine-2,4-dione PUBCHEM_IUPAC_OPENEYE_NAME bmse000731 1 1-[3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]pyridine-2,4-dione PUBCHEM_IUPAC_CAS_NAME bmse000731 1 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000731 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O bmse000731 1 isomeric C1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O bmse000731 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 O17 O 5.0298 -1.1307 1 bmse000731 1 O16 O 2.4608 -0.8216 2 bmse000731 1 O15 O 3.1330 -2.8907 3 bmse000731 1 O12 O 6.3031 -2.7862 4 bmse000731 1 O14 O 2.4888 0.4571 5 bmse000731 1 O13 O 4.2208 3.4571 6 bmse000731 1 N11 N 4.2208 0.4571 7 bmse000731 1 C9 C 3.4118 -1.1307 8 bmse000731 1 C8 C 3.7208 -2.0817 9 bmse000731 1 C10 C 4.2208 -0.5429 10 bmse000731 1 C6 C 4.7208 -2.0817 11 bmse000731 1 C4 C 5.3086 -2.8907 12 bmse000731 1 C7 C 3.3548 0.9571 13 bmse000731 1 C2 C 5.0869 0.9571 14 bmse000731 1 C3 C 3.3548 1.9571 15 bmse000731 1 C1 C 5.0869 1.9571 16 bmse000731 1 C5 C 4.2208 2.4571 17 bmse000731 1 H26 H 2.9734 -1.5691 18 bmse000731 1 H25 H 3.1085 -1.9847 19 bmse000731 1 H27 H 3.6684 -0.2614 20 bmse000731 1 H24 H 5.3332 -1.9847 21 bmse000731 1 H22 H 4.7514 -3.1625 22 bmse000731 1 H23 H 5.4795 -3.4867 23 bmse000731 1 H30 H 2.0000 -1.2365 24 bmse000731 1 H29 H 3.3852 -3.4571 25 bmse000731 1 H19 H 5.6238 0.6471 26 bmse000731 1 H20 H 3.1428 2.5397 27 bmse000731 1 H21 H 2.7442 1.8495 28 bmse000731 1 H18 H 5.6238 2.2671 29 bmse000731 1 H28 H 6.6676 -3.2878 30 bmse000731 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse000731 1 O16 O2 BMRB bmse000731 1 O15 O3 BMRB bmse000731 1 O12 O4 BMRB bmse000731 1 O14 O5 BMRB bmse000731 1 O13 O6 BMRB bmse000731 1 N11 N7 BMRB bmse000731 1 C9 C8 BMRB bmse000731 1 C8 C9 BMRB bmse000731 1 C10 C10 BMRB bmse000731 1 C6 C11 BMRB bmse000731 1 C4 C12 BMRB bmse000731 1 C7 C13 BMRB bmse000731 1 C2 C14 BMRB bmse000731 1 C3 C15 BMRB bmse000731 1 C1 C16 BMRB bmse000731 1 C5 C17 BMRB bmse000731 1 H26 H18 BMRB bmse000731 1 H25 H19 BMRB bmse000731 1 H27 H20 BMRB bmse000731 1 H24 H21 BMRB bmse000731 1 H22 H22 BMRB bmse000731 1 H23 H23 BMRB bmse000731 1 H30 H24 BMRB bmse000731 1 H29 H25 BMRB bmse000731 1 H19 H26 BMRB bmse000731 1 H20 H27 BMRB bmse000731 1 H21 H28 BMRB bmse000731 1 H18 H29 BMRB bmse000731 1 H28 H30 BMRB bmse000731 1 O17 O17 ALATIS bmse000731 1 O16 O16 ALATIS bmse000731 1 O15 O15 ALATIS bmse000731 1 O12 O12 ALATIS bmse000731 1 O14 O14 ALATIS bmse000731 1 O13 O13 ALATIS bmse000731 1 N11 N11 ALATIS bmse000731 1 C9 C9 ALATIS bmse000731 1 C8 C8 ALATIS bmse000731 1 C10 C10 ALATIS bmse000731 1 C6 C6 ALATIS bmse000731 1 C4 C4 ALATIS bmse000731 1 C7 C7 ALATIS bmse000731 1 C2 C2 ALATIS bmse000731 1 C3 C3 ALATIS bmse000731 1 C1 C1 ALATIS bmse000731 1 C5 C5 ALATIS bmse000731 1 H26 H26 ALATIS bmse000731 1 H25 H25 ALATIS bmse000731 1 H27 H27 ALATIS bmse000731 1 H24 H24 ALATIS bmse000731 1 H22 H22 ALATIS bmse000731 1 H23 H23 ALATIS bmse000731 1 H30 H30 ALATIS bmse000731 1 H29 H29 ALATIS bmse000731 1 H19 H19 ALATIS bmse000731 1 H20 H20 ALATIS bmse000731 1 H21 H21 ALATIS bmse000731 1 H18 H18 ALATIS bmse000731 1 H28 H28 ALATIS bmse000731 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 O17 C10 bmse000731 1 2 covalent SING O17 C6 bmse000731 1 3 covalent SING O16 C9 bmse000731 1 4 covalent SING O16 H30 bmse000731 1 5 covalent SING O15 C8 bmse000731 1 6 covalent SING O15 H29 bmse000731 1 7 covalent SING O12 C4 bmse000731 1 8 covalent SING O12 H28 bmse000731 1 9 covalent DOUB O14 C7 bmse000731 1 10 covalent DOUB O13 C5 bmse000731 1 11 covalent SING N11 C10 bmse000731 1 12 covalent SING N11 C7 bmse000731 1 13 covalent SING N11 C2 bmse000731 1 14 covalent SING C9 C8 bmse000731 1 15 covalent SING C9 C10 bmse000731 1 16 covalent SING C9 H26 bmse000731 1 17 covalent SING C8 C6 bmse000731 1 18 covalent SING C8 H25 bmse000731 1 19 covalent SING C10 H27 bmse000731 1 20 covalent SING C6 C4 bmse000731 1 21 covalent SING C6 H24 bmse000731 1 22 covalent SING C4 H22 bmse000731 1 23 covalent SING C4 H23 bmse000731 1 24 covalent SING C7 C3 bmse000731 1 25 covalent DOUB C2 C1 bmse000731 1 26 covalent SING C2 H19 bmse000731 1 27 covalent SING C3 C5 bmse000731 1 28 covalent SING C3 H20 bmse000731 1 29 covalent SING C3 H21 bmse000731 1 30 covalent SING C1 C5 bmse000731 1 31 covalent SING C1 H18 bmse000731 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 111677862 sid 3-deazauridine 'matching entry' bmse000731 1 no PubChem 277822 cid 3-deazauridine 'matching entry' bmse000731 1 no PubChem 10390245 sid 3-deazauridine 'matching entry' bmse000731 1 no PubChem 418741 sid 3-deazauridine 'matching entry' bmse000731 1 no 'CAS Registry' 39935-49-4 'registry number' 3-deazauridine 'matching entry' bmse000731 1 no DTP/NCI 126849 ? 3-deazauridine 'matching entry' bmse000731 1 no NIST 4081606956 ? 3-deazauridine 'matching entry' bmse000731 1 yes MMCD cq_15972 ? 3-deazauridine 'matching entry' bmse000731 1 yes CAS 2305-42-7 ? 3-deazauridine 'matching entry' bmse000731 1 no PDB URD 'Chemical Component' 3-deazauridine 'matching entry' bmse000731 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 bmse000731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000731 _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 3-deazauridine 'natural abundance' 1 $3-deazauridine Solute 100 mM Sigma-Aldrich 3-deazauridine n/a bmse000731 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000731 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000731 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000731 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000731 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 bmse000731 _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 bmse000731 1 temperature 298 K bmse000731 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000731 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000731 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000731 1 Processing bmse000731 1 'Data analysis' bmse000731 1 'Peak picking' bmse000731 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000731 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000731 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000731 2 Processing bmse000731 2 'Data analysis' bmse000731 2 'Peak picking' bmse000731 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000731 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000731 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000731 3 'Peak picking' bmse000731 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 bmse000731 _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 bmse000731 _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 bmse000731 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000731 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' bmse000731 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000731 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000731 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000731 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 bmse000731 _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 bmse000731 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000731 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 bmse000731 _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 bmse000731 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000731 1 3 '1D 13C' 1 $sample_1 bmse000731 1 4 '1D DEPT90' 1 $sample_1 bmse000731 1 5 '1D DEPT135' 1 $sample_1 bmse000731 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000731 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000731 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000731 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_1 bmse000731 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 C9 C 13 76.666 1 C8 bmse000731 1 2 1 1 1 C8 C 13 72.386 1 C9 bmse000731 1 3 1 1 1 C10 C 13 91.33 1 C10 bmse000731 1 4 1 1 1 C6 C 13 86.529 1 C11 bmse000731 1 5 1 1 1 C4 C 13 63.788 1 C12 bmse000731 1 6 1 1 1 C7 C 13 168.569 1 C13 bmse000731 1 7 1 1 1 C2 C 13 136.383 1 C14 bmse000731 1 8 1 1 1 C3 C 13 101.405 1 C15 bmse000731 1 9 1 1 1 C1 C 13 111.278 1 C16 bmse000731 1 10 1 1 1 C5 C 13 180.575 1 C17 bmse000731 1 11 1 1 1 H26 H 1 4.325 1 H18 bmse000731 1 12 1 1 1 H25 H 1 4.23 1 H19 bmse000731 1 13 1 1 1 H27 H 1 6.093 1 H20 bmse000731 1 14 1 1 1 H24 H 1 4.114 1 H21 bmse000731 1 15 1 1 1 H22 H 1 3.894 2 H22 bmse000731 1 16 1 1 1 H22 H 1 3.798 2 H22 bmse000731 1 17 1 1 1 H23 H 1 3.894 2 H23 bmse000731 1 18 1 1 1 H23 H 1 3.798 2 H23 bmse000731 1 19 1 1 1 H19 H 1 7.534 1 H26 bmse000731 1 20 1 1 1 H20 H 1 6.024 1 H27 bmse000731 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 15 bmse000731 1 1 17 bmse000731 1 2 16 bmse000731 1 2 18 bmse000731 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 bmse000731 _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' 6493.50649350649 bmse000731 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 1 $software_1 bmse000731 1 2 $software_2 bmse000731 1 3 $software_3 bmse000731 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000731 1 2 bmse000731 1 3 bmse000731 1 4 bmse000731 1 5 bmse000731 1 6 bmse000731 1 7 bmse000731 1 8 bmse000731 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 bmse000731 1 2 1 0.5 integration bmse000731 1 3 1 0.5 integration bmse000731 1 4 1 0.5 integration bmse000731 1 5 1 0.5 integration bmse000731 1 6 1 0.5 integration bmse000731 1 7 1 0.5 integration bmse000731 1 8 1 0.5 integration bmse000731 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 7.534 d bmse000731 1 2 1 6.093 d bmse000731 1 3 1 6.024 d bmse000731 1 4 1 4.325 t bmse000731 1 5 1 4.23 t bmse000731 1 6 1 4.114 m bmse000731 1 7 1 3.894 dd bmse000731 1 8 1 3.798 dd bmse000731 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 7.534 1 1 1 1 H19 bmse000731 1 2 1 6.093 1 1 1 1 H27 bmse000731 1 3 1 6.024 1 1 1 1 H18 bmse000731 1 4 1 4.325 1 1 1 1 H26 bmse000731 1 5 1 4.23 1 1 1 1 H25 bmse000731 1 6 1 4.114 1 1 1 1 H24 bmse000731 1 7 1 3.894 1 1 1 1 H22 bmse000731 1 7 1 3.894 1 1 1 1 H23 bmse000731 1 8 1 3.798 1 1 1 1 H22 bmse000731 1 8 1 3.798 1 1 1 1 H23 bmse000731 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000731 1 2 bmse000731 1 3 bmse000731 1 4 bmse000731 1 5 bmse000731 1 6 bmse000731 1 7 bmse000731 1 8 bmse000731 1 9 bmse000731 1 10 bmse000731 1 11 bmse000731 1 12 bmse000731 1 13 bmse000731 1 14 bmse000731 1 15 bmse000731 1 16 bmse000731 1 17 bmse000731 1 18 bmse000731 1 19 bmse000731 1 20 bmse000731 1 21 bmse000731 1 22 bmse000731 1 23 bmse000731 1 24 bmse000731 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 95274016 Height bmse000731 1 2 100017184 Height bmse000731 1 3 65971024 Height bmse000731 1 4 66724320 Height bmse000731 1 5 66765648 Height bmse000731 1 6 67179352 Height bmse000731 1 7 40088280 Height bmse000731 1 8 78210048 Height bmse000731 1 9 47384940 Height bmse000731 1 10 45634268 Height bmse000731 1 11 81065424 Height bmse000731 1 12 41602844 Height bmse000731 1 13 22345048 Height bmse000731 1 14 44114116 Height bmse000731 1 15 43031856 Height bmse000731 1 16 19864608 Height bmse000731 1 17 35872564 Height bmse000731 1 18 36261992 Height bmse000731 1 19 61790464 Height bmse000731 1 20 58946148 Height bmse000731 1 21 59065412 Height bmse000731 1 22 57208456 Height bmse000731 1 23 36289308 Height bmse000731 1 24 33953612 Height bmse000731 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 7.541 bmse000731 1 2 1 7.525 bmse000731 1 3 1 6.097 bmse000731 1 4 1 6.087 bmse000731 1 5 1 6.031 bmse000731 1 6 1 6.016 bmse000731 1 7 1 4.334 bmse000731 1 8 1 4.323 bmse000731 1 9 1 4.313 bmse000731 1 10 1 4.240 bmse000731 1 11 1 4.229 bmse000731 1 12 1 4.218 bmse000731 1 13 1 4.127 bmse000731 1 14 1 4.118 bmse000731 1 15 1 4.111 bmse000731 1 16 1 4.101 bmse000731 1 17 1 3.908 bmse000731 1 18 1 3.902 bmse000731 1 19 1 3.882 bmse000731 1 20 1 3.876 bmse000731 1 21 1 3.815 bmse000731 1 22 1 3.806 bmse000731 1 23 1 3.790 bmse000731 1 24 1 3.780 bmse000731 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 bmse000731 _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' 29761.9047619048 bmse000731 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 1 $software_1 bmse000731 2 2 $software_2 bmse000731 2 3 $software_3 bmse000731 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000731 2 2 bmse000731 2 3 bmse000731 2 4 bmse000731 2 5 bmse000731 2 6 bmse000731 2 7 bmse000731 2 8 bmse000731 2 9 bmse000731 2 10 bmse000731 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 1 180.575 bmse000731 2 2 1 168.569 bmse000731 2 3 1 136.383 bmse000731 2 4 1 111.278 bmse000731 2 5 1 101.405 bmse000731 2 6 1 91.33 bmse000731 2 7 1 86.529 bmse000731 2 8 1 76.666 bmse000731 2 9 1 72.386 bmse000731 2 10 1 63.788 bmse000731 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 1 180.575 1 1 1 1 C5 bmse000731 2 2 1 168.569 1 1 1 1 C7 bmse000731 2 3 1 136.383 1 1 1 1 C2 bmse000731 2 4 1 111.278 1 1 1 1 C1 bmse000731 2 5 1 101.405 1 1 1 1 C3 bmse000731 2 6 1 91.33 1 1 1 1 C10 bmse000731 2 7 1 86.529 1 1 1 1 C6 bmse000731 2 8 1 76.666 1 1 1 1 C9 bmse000731 2 9 1 72.386 1 1 1 1 C8 bmse000731 2 10 1 63.788 1 1 1 1 C4 bmse000731 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000731 2 2 bmse000731 2 3 bmse000731 2 4 bmse000731 2 5 bmse000731 2 6 bmse000731 2 7 bmse000731 2 8 bmse000731 2 9 bmse000731 2 10 bmse000731 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 112103984 Height bmse000731 2 2 136868896 Height bmse000731 2 3 285690528 Height bmse000731 2 4 312283008 Height bmse000731 2 5 -1179399 Height bmse000731 2 6 325706144 Height bmse000731 2 7 250394688 Height bmse000731 2 8 393434208 Height bmse000731 2 9 374230816 Height bmse000731 2 10 331794208 Height bmse000731 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 1 180.595 bmse000731 2 2 1 168.594 bmse000731 2 3 1 136.405 bmse000731 2 4 1 111.297 bmse000731 2 5 1 101.116 bmse000731 2 6 1 91.347 bmse000731 2 7 1 86.541 bmse000731 2 8 1 76.679 bmse000731 2 9 1 72.403 bmse000731 2 10 1 63.801 bmse000731 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 bmse000731 _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' 29761.9047619048 bmse000731 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 1 $software_1 bmse000731 3 2 $software_2 bmse000731 3 3 $software_3 bmse000731 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000731 3 2 bmse000731 3 3 bmse000731 3 4 bmse000731 3 5 bmse000731 3 6 bmse000731 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 1 136.381 bmse000731 3 2 1 111.275 bmse000731 3 3 1 91.326 bmse000731 3 4 1 86.527 bmse000731 3 5 1 76.664 bmse000731 3 6 1 72.383 bmse000731 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 1 136.381 1 1 1 1 C2 bmse000731 3 2 1 111.275 1 1 1 1 C1 bmse000731 3 3 1 91.326 1 1 1 1 C10 bmse000731 3 4 1 86.527 1 1 1 1 C6 bmse000731 3 5 1 76.664 1 1 1 1 C9 bmse000731 3 6 1 72.383 1 1 1 1 C8 bmse000731 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 bmse000731 _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' 29761.9047619048 bmse000731 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 1 $software_1 bmse000731 4 2 $software_2 bmse000731 4 3 $software_3 bmse000731 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000731 4 2 bmse000731 4 3 bmse000731 4 4 bmse000731 4 5 bmse000731 4 6 bmse000731 4 7 bmse000731 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 1 136.384 positive bmse000731 4 2 1 111.278 positive bmse000731 4 3 1 91.33 positive bmse000731 4 4 1 86.53 positive bmse000731 4 5 1 76.667 positive bmse000731 4 6 1 72.387 positive bmse000731 4 7 1 63.788 negative bmse000731 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 1 136.384 1 1 1 1 C2 bmse000731 4 2 1 111.278 1 1 1 1 C1 bmse000731 4 3 1 91.33 1 1 1 1 C10 bmse000731 4 4 1 86.53 1 1 1 1 C6 bmse000731 4 5 1 76.667 1 1 1 1 C9 bmse000731 4 6 1 72.387 1 1 1 1 C8 bmse000731 4 7 1 63.788 1 1 1 1 C4 bmse000731 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 bmse000731 _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' 6493.50649350649 bmse000731 5 2 C 13 'Full C' 18854.049891114 bmse000731 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 bmse000731 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000731 5 2 bmse000731 5 3 bmse000731 5 4 bmse000731 5 5 bmse000731 5 6 bmse000731 5 7 bmse000731 5 8 bmse000731 5 9 bmse000731 5 10 bmse000731 5 11 bmse000731 5 12 bmse000731 5 13 bmse000731 5 14 bmse000731 5 15 bmse000731 5 16 bmse000731 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.546 1JCH bmse000731 5 1 2 136.356 1JCH bmse000731 5 2 1 6.026 LR bmse000731 5 2 2 136.322 LR bmse000731 5 3 1 7.556 LR bmse000731 5 3 2 111.394 LR bmse000731 5 4 1 6.026 1JCH bmse000731 5 4 2 111.262 1JCH bmse000731 5 5 1 5.558 1JCH bmse000731 5 5 2 101.758 1JCH bmse000731 5 6 1 6.094 1JCH bmse000731 5 6 2 91.322 1JCH bmse000731 5 7 1 4.226 LR bmse000731 5 7 2 86.591 LR bmse000731 5 8 1 4.115 1JCH bmse000731 5 8 2 86.547 1JCH bmse000731 5 9 1 4.327 1JCH bmse000731 5 9 2 76.738 1JCH bmse000731 5 10 1 4.239 LR bmse000731 5 10 2 76.664 LR bmse000731 5 11 1 4.125 LR bmse000731 5 11 2 72.409 LR bmse000731 5 12 1 4.325 LR bmse000731 5 12 2 72.378 LR bmse000731 5 13 1 4.232 1JCH bmse000731 5 13 2 72.373 1JCH bmse000731 5 14 1 3.888 1JCH bmse000731 5 14 2 63.861 1JCH bmse000731 5 15 1 3.805 1JCH bmse000731 5 15 2 63.849 1JCH bmse000731 5 16 1 4.124 LR bmse000731 5 16 2 63.762 LR bmse000731 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 7.546 1 1 1 1 H19 bmse000731 5 1 2 136.356 1 1 1 1 C2 bmse000731 5 2 1 6.026 1 1 1 1 H18 bmse000731 5 2 2 136.322 1 1 1 1 C2 bmse000731 5 3 1 7.556 1 1 1 1 H19 bmse000731 5 3 2 111.394 1 1 1 1 C1 bmse000731 5 4 1 6.026 1 1 1 1 H18 bmse000731 5 4 2 111.262 1 1 1 1 C1 bmse000731 5 5 1 5.558 1 1 1 1 H20 bmse000731 5 5 1 5.558 1 1 1 1 H21 bmse000731 5 5 2 101.758 1 1 1 1 C3 bmse000731 5 6 1 6.094 1 1 1 1 H27 bmse000731 5 6 2 91.322 1 1 1 1 C10 bmse000731 5 7 1 4.226 1 1 1 1 H25 bmse000731 5 7 2 86.591 1 1 1 1 C6 bmse000731 5 8 1 4.115 1 1 1 1 H24 bmse000731 5 8 2 86.547 1 1 1 1 C6 bmse000731 5 9 1 4.327 1 1 1 1 H26 bmse000731 5 9 2 76.738 1 1 1 1 C9 bmse000731 5 10 1 4.239 1 1 1 1 H25 bmse000731 5 10 2 76.664 1 1 1 1 C9 bmse000731 5 11 1 4.125 1 1 1 1 H24 bmse000731 5 11 2 72.409 1 1 1 1 C8 bmse000731 5 12 1 4.325 1 1 1 1 H26 bmse000731 5 12 2 72.378 1 1 1 1 C8 bmse000731 5 13 1 4.232 1 1 1 1 H25 bmse000731 5 13 2 72.373 1 1 1 1 C8 bmse000731 5 14 1 3.888 1 1 1 1 H22 bmse000731 5 14 1 3.888 1 1 1 1 H23 bmse000731 5 14 2 63.861 1 1 1 1 C4 bmse000731 5 15 1 3.805 1 1 1 1 H22 bmse000731 5 15 1 3.805 1 1 1 1 H23 bmse000731 5 15 2 63.849 1 1 1 1 C4 bmse000731 5 16 1 4.124 1 1 1 1 H24 bmse000731 5 16 2 63.762 1 1 1 1 C4 bmse000731 5 stop_ save_