data_bmse000945 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000945 _Entry.Title flavone _Entry.Version_type update _Entry.Submission_date 2012-04-13 _Entry.Accession_date 2012-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000945 _Entry.BMRB_internal_directory_name flavone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000945 2 Mark Anderson E. bmse000945 3 John Markley L. bmse000945 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000945 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000945 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000945 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 bmse000945 '1H chemical shifts' 31 bmse000945 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 . . 2012-04-13 2012-04-13 original BMRB 'Original spectra from MMC' bmse000945 2 . . 2012-06-05 2012-04-13 original BMRB 'Removed bad 1H transitions' bmse000945 3 . . 2012-06-06 2012-04-13 update BMRB 'removed existing spectral peaks' bmse000945 4 . . 2012-06-06 2012-04-13 update BMRB 'Updating transitions; fixed peak description' bmse000945 5 . . 2012-06-21 2012-04-13 update BMRB 'removed existing spectral peaks' bmse000945 6 . . 2012-06-21 2012-04-13 update BMRB 'Updating transitions; fixed peak description' bmse000945 7 . . 2012-07-24 2012-04-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000945 8 . . 2012-09-13 2012-04-13 update BMRB 'Added PubChem SID 144080946 to database loop' bmse000945 9 . . 2012-10-17 2012-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000945 10 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000945 11 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000945 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000945 _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. bmse000945 1 2 T. Barrett T. ? bmse000945 1 3 D. Benson D. A. bmse000945 1 4 S. Bryant S. H. bmse000945 1 5 K. Canese K. ? bmse000945 1 6 V. Chetvenin V. ? bmse000945 1 7 D. Church D. M. bmse000945 1 8 M. DiCuccio M. ? bmse000945 1 9 R. Edgar R. ? bmse000945 1 10 S. Federhen S. ? bmse000945 1 11 L. Geer L. Y. bmse000945 1 12 W. Helmberg W. ? bmse000945 1 13 Y. Kapustin Y. ? bmse000945 1 14 D. Kenton D. L. bmse000945 1 15 O. Khovayko O. ? bmse000945 1 16 D. Lipman D. J. bmse000945 1 17 T. Madden T. L. bmse000945 1 18 D. Maglott D. R. bmse000945 1 19 J. Ostell J. ? bmse000945 1 20 K. Pruitt K. D. bmse000945 1 21 G. Schuler G. D. bmse000945 1 22 L. Schriml L. M. bmse000945 1 23 E. Sequeira E. ? bmse000945 1 24 S. Sherry S. T. bmse000945 1 25 K. Sirotkin K. ? bmse000945 1 26 A. Souvorov A. ? bmse000945 1 27 G. Starchenko G. ? bmse000945 1 28 T. Suzek T. O. bmse000945 1 29 R. Tatusov R. ? bmse000945 1 30 T. Tatusova T. A. bmse000945 1 31 L. Bagner L. ? bmse000945 1 32 E. Yaschenko E. ? bmse000945 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000945 _Assembly.ID 1 _Assembly.Name Flavone _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 Flavone 1 $Flavone yes native no no bmse000945 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Flavone _Entity.Sf_category entity _Entity.Sf_framecode Flavone _Entity.Entry_ID bmse000945 _Entity.ID 1 _Entity.Name Flavone _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 bmse000945 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 bmse000945 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Flavone 'not applicable' bmse000945 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 bmse000945 _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 $Flavone 'chemical synthesis' bmse000945 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 bmse000945 _Chem_comp.ID 1 _Chem_comp.Name Flavone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000945 _Chem_comp.InChI_code InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C15 H10 O2' _Chem_comp.Formula_weight 222.2387 _Chem_comp.Formula_mono_iso_wt_nat 222.0680795652 _Chem_comp.Formula_mono_iso_wt_13C 237.1184021322 _Chem_comp.Formula_mono_iso_wt_15N 222.0680795652 _Chem_comp.Formula_mono_iso_wt_13C_15N 237.1184021322 _Chem_comp.Image_file_name bmse000945.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000945.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 Flavone synonym bmse000945 1 2-Phenylbenzopyran-4-one synonym bmse000945 1 2-Phenyl-4H-chromen-4-one synonym bmse000945 1 '4H-1-Benzopyran-4-one, 2-phenyl-' synonym bmse000945 1 '4H-1-benzopyran-4-one, 2-phenyl-' synonym bmse000945 1 2-Phenylchromone synonym bmse000945 1 2-Phenyl-4H-benzopyran-4-one synonym bmse000945 1 2-Phenyl-4-chromone synonym bmse000945 1 2-Phenyl-4-benzopyron synonym bmse000945 1 2-phenyl-4H-chromen-4-one synonym bmse000945 1 2-Phenyl-4H-1-benzopyran-4-one synonym bmse000945 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/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H ; INCHI na na bmse000945 1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHI ALATIS 3.003 bmse000945 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 2-phenylchromen-4-one PUBCHEM_IUPAC_NAME bmse000945 1 flavone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000945 1 2-phenylchromen-4-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000945 1 2-phenyl-1-benzopyran-4-one PUBCHEM_IUPAC_CAS_NAME bmse000945 1 2-phenylchromen-4-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000945 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 bmse000945 1 isomeric C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 bmse000945 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 5.4641 0.7500 1 bmse000945 1 O16 O 5.4641 -2.2500 2 bmse000945 1 C12 C 6.3301 -0.7500 3 bmse000945 1 C15 C 4.5981 0.2500 4 bmse000945 1 C14 C 6.3301 0.2500 5 bmse000945 1 C11 C 3.7320 0.7500 6 bmse000945 1 C13 C 5.4641 -1.2500 7 bmse000945 1 C10 C 4.5981 -0.7500 8 bmse000945 1 C8 C 7.2241 -1.2847 9 bmse000945 1 C9 C 7.2241 0.7847 10 bmse000945 1 C6 C 3.7320 1.7500 11 bmse000945 1 C7 C 2.8660 0.2500 12 bmse000945 1 C4 C 8.1301 -0.7708 13 bmse000945 1 C5 C 8.1301 0.2708 14 bmse000945 1 C2 C 2.8660 2.2500 15 bmse000945 1 C3 C 2.0000 0.7500 16 bmse000945 1 C1 C 2.0000 1.7500 17 bmse000945 1 H27 H 4.0611 -1.0600 18 bmse000945 1 H25 H 7.2169 -1.9046 19 bmse000945 1 H26 H 7.2169 1.4046 20 bmse000945 1 H23 H 4.2690 2.0600 21 bmse000945 1 H24 H 2.8660 -0.3700 22 bmse000945 1 H21 H 8.6659 -1.0829 23 bmse000945 1 H22 H 8.6659 0.5829 24 bmse000945 1 H19 H 2.8660 2.8700 25 bmse000945 1 H20 H 1.4631 0.4400 26 bmse000945 1 H18 H 1.4631 2.0600 27 bmse000945 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 bmse000945 1 O16 O2 BMRB bmse000945 1 C12 C3 BMRB bmse000945 1 C15 C4 BMRB bmse000945 1 C14 C5 BMRB bmse000945 1 C11 C6 BMRB bmse000945 1 C13 C7 BMRB bmse000945 1 C10 C8 BMRB bmse000945 1 C8 C9 BMRB bmse000945 1 C9 C10 BMRB bmse000945 1 C6 C11 BMRB bmse000945 1 C7 C12 BMRB bmse000945 1 C4 C13 BMRB bmse000945 1 C5 C14 BMRB bmse000945 1 C2 C15 BMRB bmse000945 1 C3 C16 BMRB bmse000945 1 C1 C17 BMRB bmse000945 1 H27 H18 BMRB bmse000945 1 H25 H19 BMRB bmse000945 1 H26 H20 BMRB bmse000945 1 H23 H21 BMRB bmse000945 1 H24 H22 BMRB bmse000945 1 H21 H23 BMRB bmse000945 1 H22 H24 BMRB bmse000945 1 H19 H25 BMRB bmse000945 1 H20 H26 BMRB bmse000945 1 H18 H27 BMRB bmse000945 1 O17 O17 ALATIS bmse000945 1 O16 O16 ALATIS bmse000945 1 C12 C12 ALATIS bmse000945 1 C15 C15 ALATIS bmse000945 1 C14 C14 ALATIS bmse000945 1 C11 C11 ALATIS bmse000945 1 C13 C13 ALATIS bmse000945 1 C10 C10 ALATIS bmse000945 1 C8 C8 ALATIS bmse000945 1 C9 C9 ALATIS bmse000945 1 C6 C6 ALATIS bmse000945 1 C7 C7 ALATIS bmse000945 1 C4 C4 ALATIS bmse000945 1 C5 C5 ALATIS bmse000945 1 C2 C2 ALATIS bmse000945 1 C3 C3 ALATIS bmse000945 1 C1 C1 ALATIS bmse000945 1 H27 H27 ALATIS bmse000945 1 H25 H25 ALATIS bmse000945 1 H26 H26 ALATIS bmse000945 1 H23 H23 ALATIS bmse000945 1 H24 H24 ALATIS bmse000945 1 H21 H21 ALATIS bmse000945 1 H22 H22 ALATIS bmse000945 1 H19 H19 ALATIS bmse000945 1 H20 H20 ALATIS bmse000945 1 H18 H18 ALATIS bmse000945 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 C15 bmse000945 1 2 covalent SING O17 C14 bmse000945 1 3 covalent DOUB O16 C13 bmse000945 1 4 covalent SING C12 C14 bmse000945 1 5 covalent SING C12 C13 bmse000945 1 6 covalent DOUB C12 C8 bmse000945 1 7 covalent SING C15 C11 bmse000945 1 8 covalent DOUB C15 C10 bmse000945 1 9 covalent DOUB C14 C9 bmse000945 1 10 covalent DOUB C11 C6 bmse000945 1 11 covalent SING C11 C7 bmse000945 1 12 covalent SING C13 C10 bmse000945 1 13 covalent SING C10 H27 bmse000945 1 14 covalent SING C8 C4 bmse000945 1 15 covalent SING C8 H25 bmse000945 1 16 covalent SING C9 C5 bmse000945 1 17 covalent SING C9 H26 bmse000945 1 18 covalent SING C6 C2 bmse000945 1 19 covalent SING C6 H23 bmse000945 1 20 covalent DOUB C7 C3 bmse000945 1 21 covalent SING C7 H24 bmse000945 1 22 covalent DOUB C4 C5 bmse000945 1 23 covalent SING C4 H21 bmse000945 1 24 covalent SING C5 H22 bmse000945 1 25 covalent DOUB C2 C1 bmse000945 1 26 covalent SING C2 H19 bmse000945 1 27 covalent SING C3 C1 bmse000945 1 28 covalent SING C3 H20 bmse000945 1 29 covalent SING C1 H18 bmse000945 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 144080946 sid Flavone 'matching entry' bmse000945 1 yes PubChem 10680 cid Flavone 'matching entry' bmse000945 1 yes CAS 525-82-6 ? Flavone 'matching entry' bmse000945 1 yes MMCD cq_06712 ? Flavone 'matching entry' bmse000945 1 yes 'MDL number' MFCD00006825 ? Flavone 'matching entry' bmse000945 1 no PubChem 894248 sid Flavone 'matching entry' bmse000945 1 no PubChem 24894806 sid Flavone 'matching entry' bmse000945 1 no PubChem 126524719 sid Flavone 'matching entry' bmse000945 1 no PubChem 5422192 sid Flavone 'matching entry' bmse000945 1 no PubChem 10525272 sid Flavone 'matching entry' bmse000945 1 no PubChem 12229 sid Flavone 'matching entry' bmse000945 1 no PubChem 589074 sid Flavone 'matching entry' bmse000945 1 no 'CAS Registry' 525-82-6 'registry number' Flavone 'matching entry' bmse000945 1 no Sigma-Aldrich F2003_SIAL ? Flavone 'matching entry' bmse000945 1 no 811 HMDB03075 ? Flavone 'matching entry' bmse000945 1 no ZINC ZINC00057674 ? Flavone 'matching entry' bmse000945 1 no NMRShiftDB 10016211 ? Flavone 'matching entry' bmse000945 1 no KEGG C10043 'compound ID' Flavone 'matching entry' bmse000945 1 no ChemDB 3969680 ? Flavone 'matching entry' bmse000945 1 no 'NIST Chemistry WebBook' 2305128417 ? Flavone 'matching entry' bmse000945 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 bmse000945 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000945 _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.Entry_ID _Sample_component.Sample_ID 1 Flavone 'natural abundance' 1 $Flavone Solute 100 mM aldrich bmse000945 1 2 CDCl3 ? ? ? Solvent 100 % ? bmse000945 1 3 TMS ? ? ? Reference 0.05 mM ? bmse000945 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 bmse000945 _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 n/a pH bmse000945 1 temperature 298 K bmse000945 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000945 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000945 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000945 1 Processing bmse000945 1 'Data analysis' bmse000945 1 'Peak picking' bmse000945 1 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 bmse000945 _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 bmse000945 _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 bmse000945 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000945 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' bmse000945 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000945 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000945 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000945 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000945 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000945 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000945 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000945 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000945 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000945 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000945 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000945 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000945 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000945 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000945 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000945 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000945 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000945 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000945 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000945 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000945 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000945 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 bmse000945 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000945 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000945 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 bmse000945 _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 bmse000945 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000945 1 3 '1D 13C' 1 $sample_1 bmse000945 1 4 '1D DEPT90' 1 $sample_1 bmse000945 1 5 '1D DEPT135' 1 $sample_1 bmse000945 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000945 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000945 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000945 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000945 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000945 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 bmse000945 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 C12 C 13 131.732 1 C3 bmse000945 1 2 1 1 1 C15 C 13 163.406 1 C4 bmse000945 1 3 1 1 1 C14 C 13 156.239 1 C5 bmse000945 1 4 1 1 1 C11 C 13 123.924 1 C6 bmse000945 1 5 1 1 1 C13 C 13 178.503 1 C7 bmse000945 1 6 1 1 1 C10 C 13 107.561 1 C8 bmse000945 1 7 1 1 1 C8 C 13 133.806 4 C9 bmse000945 1 8 1 1 1 C8 C 13 131.629 4 C9 bmse000945 1 9 1 1 1 C8 C 13 129.050 4 C9 bmse000945 1 10 1 1 1 C8 C 13 125.685 4 C9 bmse000945 1 11 1 1 1 C8 C 13 125.244 4 C9 bmse000945 1 12 1 1 1 C8 C 13 118.100 4 C9 bmse000945 1 13 1 1 1 C9 C 13 133.806 4 C10 bmse000945 1 14 1 1 1 C9 C 13 131.629 4 C10 bmse000945 1 15 1 1 1 C9 C 13 129.050 4 C10 bmse000945 1 16 1 1 1 C9 C 13 125.685 4 C10 bmse000945 1 17 1 1 1 C9 C 13 125.244 4 C10 bmse000945 1 18 1 1 1 C9 C 13 118.100 4 C10 bmse000945 1 19 1 1 1 C6 C 13 126.288 1 C11 bmse000945 1 20 1 1 1 C7 C 13 126.288 1 C12 bmse000945 1 21 1 1 1 C4 C 13 133.806 4 C13 bmse000945 1 22 1 1 1 C4 C 13 131.629 4 C13 bmse000945 1 23 1 1 1 C4 C 13 129.050 4 C13 bmse000945 1 24 1 1 1 C4 C 13 125.685 4 C13 bmse000945 1 25 1 1 1 C4 C 13 125.244 4 C13 bmse000945 1 26 1 1 1 C4 C 13 118.100 4 C13 bmse000945 1 27 1 1 1 C5 C 13 133.806 4 C14 bmse000945 1 28 1 1 1 C5 C 13 131.629 4 C14 bmse000945 1 29 1 1 1 C5 C 13 129.050 4 C14 bmse000945 1 30 1 1 1 C5 C 13 125.685 4 C14 bmse000945 1 31 1 1 1 C5 C 13 125.244 4 C14 bmse000945 1 32 1 1 1 C5 C 13 118.100 4 C14 bmse000945 1 33 1 1 1 C2 C 13 133.806 4 C15 bmse000945 1 34 1 1 1 C2 C 13 131.629 4 C15 bmse000945 1 35 1 1 1 C2 C 13 129.050 4 C15 bmse000945 1 36 1 1 1 C2 C 13 125.685 4 C15 bmse000945 1 37 1 1 1 C2 C 13 125.244 4 C15 bmse000945 1 38 1 1 1 C2 C 13 118.100 4 C15 bmse000945 1 39 1 1 1 C3 C 13 133.806 4 C16 bmse000945 1 40 1 1 1 C3 C 13 131.629 4 C16 bmse000945 1 41 1 1 1 C3 C 13 129.050 4 C16 bmse000945 1 42 1 1 1 C3 C 13 125.685 4 C16 bmse000945 1 43 1 1 1 C3 C 13 125.244 4 C16 bmse000945 1 44 1 1 1 C3 C 13 118.100 4 C16 bmse000945 1 45 1 1 1 C1 C 13 133.806 4 C17 bmse000945 1 46 1 1 1 C1 C 13 131.629 4 C17 bmse000945 1 47 1 1 1 C1 C 13 129.050 4 C17 bmse000945 1 48 1 1 1 C1 C 13 125.685 4 C17 bmse000945 1 49 1 1 1 C1 C 13 125.244 4 C17 bmse000945 1 50 1 1 1 C1 C 13 118.100 4 C17 bmse000945 1 51 1 1 1 H27 H 1 6.835 1 H18 bmse000945 1 52 1 1 1 H25 H 1 8.237 4 H19 bmse000945 1 53 1 1 1 H25 H 1 7.705 4 H19 bmse000945 1 54 1 1 1 H25 H 1 7.550 4 H19 bmse000945 1 55 1 1 1 H25 H 1 7.425 4 H19 bmse000945 1 56 1 1 1 H26 H 1 8.237 4 H20 bmse000945 1 57 1 1 1 H26 H 1 7.705 4 H20 bmse000945 1 58 1 1 1 H26 H 1 7.550 4 H20 bmse000945 1 59 1 1 1 H26 H 1 7.425 4 H20 bmse000945 1 60 1 1 1 H23 H 1 7.931 1 H21 bmse000945 1 61 1 1 1 H24 H 1 7.931 1 H22 bmse000945 1 62 1 1 1 H21 H 1 8.237 4 H23 bmse000945 1 63 1 1 1 H21 H 1 7.705 4 H23 bmse000945 1 64 1 1 1 H21 H 1 7.550 4 H23 bmse000945 1 65 1 1 1 H21 H 1 7.425 4 H23 bmse000945 1 66 1 1 1 H22 H 1 8.237 4 H24 bmse000945 1 67 1 1 1 H22 H 1 7.705 4 H24 bmse000945 1 68 1 1 1 H22 H 1 7.550 4 H24 bmse000945 1 69 1 1 1 H22 H 1 7.425 4 H24 bmse000945 1 70 1 1 1 H19 H 1 8.237 4 H25 bmse000945 1 71 1 1 1 H19 H 1 7.705 4 H25 bmse000945 1 72 1 1 1 H19 H 1 7.550 4 H25 bmse000945 1 73 1 1 1 H19 H 1 7.425 4 H25 bmse000945 1 74 1 1 1 H20 H 1 8.237 4 H26 bmse000945 1 75 1 1 1 H20 H 1 7.705 4 H26 bmse000945 1 76 1 1 1 H20 H 1 7.550 4 H26 bmse000945 1 77 1 1 1 H20 H 1 7.425 4 H26 bmse000945 1 78 1 1 1 H18 H 1 8.237 4 H27 bmse000945 1 79 1 1 1 H18 H 1 7.705 4 H27 bmse000945 1 80 1 1 1 H18 H 1 7.550 4 H27 bmse000945 1 81 1 1 1 H18 H 1 7.425 4 H27 bmse000945 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 7 bmse000945 1 1 13 bmse000945 1 1 21 bmse000945 1 1 27 bmse000945 1 1 33 bmse000945 1 1 39 bmse000945 1 1 45 bmse000945 1 2 8 bmse000945 1 2 14 bmse000945 1 2 22 bmse000945 1 2 28 bmse000945 1 2 34 bmse000945 1 2 40 bmse000945 1 2 46 bmse000945 1 3 9 bmse000945 1 3 15 bmse000945 1 3 23 bmse000945 1 3 29 bmse000945 1 3 35 bmse000945 1 3 41 bmse000945 1 3 47 bmse000945 1 4 10 bmse000945 1 4 16 bmse000945 1 4 24 bmse000945 1 4 30 bmse000945 1 4 36 bmse000945 1 4 42 bmse000945 1 4 48 bmse000945 1 5 11 bmse000945 1 5 17 bmse000945 1 5 25 bmse000945 1 5 31 bmse000945 1 5 37 bmse000945 1 5 43 bmse000945 1 5 49 bmse000945 1 6 12 bmse000945 1 6 18 bmse000945 1 6 26 bmse000945 1 6 32 bmse000945 1 6 38 bmse000945 1 6 44 bmse000945 1 6 50 bmse000945 1 7 52 bmse000945 1 7 56 bmse000945 1 7 62 bmse000945 1 7 66 bmse000945 1 7 70 bmse000945 1 7 74 bmse000945 1 7 78 bmse000945 1 8 53 bmse000945 1 8 57 bmse000945 1 8 63 bmse000945 1 8 67 bmse000945 1 8 71 bmse000945 1 8 75 bmse000945 1 8 79 bmse000945 1 9 54 bmse000945 1 9 58 bmse000945 1 9 64 bmse000945 1 9 68 bmse000945 1 9 72 bmse000945 1 9 76 bmse000945 1 9 80 bmse000945 1 10 55 bmse000945 1 10 59 bmse000945 1 10 65 bmse000945 1 10 69 bmse000945 1 10 73 bmse000945 1 10 77 bmse000945 1 10 81 bmse000945 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 bmse000945 _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' 8012.82051282051 bmse000945 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 bmse000945 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000945 1 2 bmse000945 1 3 bmse000945 1 4 bmse000945 1 5 bmse000945 1 6 bmse000945 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 bmse000945 1 2 2 0.5 integration bmse000945 1 3 1 0.5 integration bmse000945 1 4 4 0.5 integration bmse000945 1 5 1 0.5 integration bmse000945 1 6 1 0.5 integration bmse000945 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 8.237 dd bmse000945 1 2 1 7.931 m bmse000945 1 3 1 7.705 m bmse000945 1 4 1 7.550 m bmse000945 1 5 1 7.425 m bmse000945 1 6 1 6.835 s bmse000945 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 8.237 1 1 1 1 H25 bmse000945 1 1 1 8.237 1 1 1 1 H26 bmse000945 1 1 1 8.237 1 1 1 1 H21 bmse000945 1 1 1 8.237 1 1 1 1 H22 bmse000945 1 1 1 8.237 1 1 1 1 H19 bmse000945 1 1 1 8.237 1 1 1 1 H20 bmse000945 1 1 1 8.237 1 1 1 1 H18 bmse000945 1 2 1 7.931 1 1 1 1 H23 bmse000945 1 2 1 7.931 1 1 1 1 H24 bmse000945 1 3 1 7.705 1 1 1 1 H25 bmse000945 1 3 1 7.705 1 1 1 1 H26 bmse000945 1 3 1 7.705 1 1 1 1 H21 bmse000945 1 3 1 7.705 1 1 1 1 H22 bmse000945 1 3 1 7.705 1 1 1 1 H19 bmse000945 1 3 1 7.705 1 1 1 1 H20 bmse000945 1 3 1 7.705 1 1 1 1 H18 bmse000945 1 4 1 7.550 1 1 1 1 H25 bmse000945 1 4 1 7.550 1 1 1 1 H26 bmse000945 1 4 1 7.550 1 1 1 1 H21 bmse000945 1 4 1 7.550 1 1 1 1 H22 bmse000945 1 4 1 7.550 1 1 1 1 H19 bmse000945 1 4 1 7.550 1 1 1 1 H20 bmse000945 1 4 1 7.550 1 1 1 1 H18 bmse000945 1 5 1 7.425 1 1 1 1 H25 bmse000945 1 5 1 7.425 1 1 1 1 H26 bmse000945 1 5 1 7.425 1 1 1 1 H21 bmse000945 1 5 1 7.425 1 1 1 1 H22 bmse000945 1 5 1 7.425 1 1 1 1 H19 bmse000945 1 5 1 7.425 1 1 1 1 H20 bmse000945 1 5 1 7.425 1 1 1 1 H18 bmse000945 1 6 1 6.835 1 1 1 1 H27 bmse000945 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000945 1 2 bmse000945 1 3 bmse000945 1 4 bmse000945 1 5 bmse000945 1 6 bmse000945 1 7 bmse000945 1 8 bmse000945 1 9 bmse000945 1 10 bmse000945 1 11 bmse000945 1 12 bmse000945 1 13 bmse000945 1 14 bmse000945 1 15 bmse000945 1 16 bmse000945 1 17 bmse000945 1 18 bmse000945 1 19 bmse000945 1 20 bmse000945 1 21 bmse000945 1 22 bmse000945 1 23 bmse000945 1 24 bmse000945 1 25 bmse000945 1 26 bmse000945 1 27 bmse000945 1 28 bmse000945 1 29 bmse000945 1 30 bmse000945 1 31 bmse000945 1 32 bmse000945 1 33 bmse000945 1 34 bmse000945 1 35 bmse000945 1 36 bmse000945 1 37 bmse000945 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 2.92 Height bmse000945 1 2 2.88 Height bmse000945 1 3 2.99 Height bmse000945 1 4 2.84 Height bmse000945 1 5 1.07 Height bmse000945 1 6 5.48 Height bmse000945 1 7 6.06 Height bmse000945 1 8 2.82 Height bmse000945 1 9 2.43 Height bmse000945 1 10 4.78 Height bmse000945 1 11 6.09 Height bmse000945 1 12 1.89 Height bmse000945 1 13 1.88 Height bmse000945 1 14 2.34 Height bmse000945 1 15 3.90 Height bmse000945 1 16 2.41 Height bmse000945 1 17 2.55 Height bmse000945 1 18 2.40 Height bmse000945 1 19 4.49 Height bmse000945 1 20 3.69 Height bmse000945 1 21 3.72 Height bmse000945 1 22 3.58 Height bmse000945 1 23 1.86 Height bmse000945 1 24 2.56 Height bmse000945 1 25 2.03 Height bmse000945 1 26 9.58 Height bmse000945 1 27 4.07 Height bmse000945 1 28 5.59 Height bmse000945 1 29 1.25 Height bmse000945 1 30 1.47 Height bmse000945 1 31 2.42 Height bmse000945 1 32 2.33 Height bmse000945 1 33 4.15 Height bmse000945 1 34 2.01 Height bmse000945 1 35 1.88 Height bmse000945 1 36 1.93 Height bmse000945 1 37 15.00 Height bmse000945 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.2468 bmse000945 1 2 1 8.2435 bmse000945 1 3 1 8.2310 bmse000945 1 4 1 8.2277 bmse000945 1 5 1 7.9457 bmse000945 1 6 1 7.9400 bmse000945 1 7 1 7.9366 bmse000945 1 8 1 7.9331 bmse000945 1 9 1 7.9289 bmse000945 1 10 1 7.9253 bmse000945 1 11 1 7.9207 bmse000945 1 12 1 7.7217 bmse000945 1 13 1 7.7183 bmse000945 1 14 1 7.7074 bmse000945 1 15 1 7.7046 bmse000945 1 16 1 7.7015 bmse000945 1 17 1 7.6906 bmse000945 1 18 1 7.6873 bmse000945 1 19 1 7.5831 bmse000945 1 20 1 7.5671 bmse000945 1 21 1 7.5663 bmse000945 1 22 1 7.5655 bmse000945 1 23 1 7.5507 bmse000945 1 24 1 7.5475 bmse000945 1 25 1 7.5452 bmse000945 1 26 1 7.5390 bmse000945 1 27 1 7.5331 bmse000945 1 28 1 7.5243 bmse000945 1 29 1 7.5175 bmse000945 1 30 1 7.5138 bmse000945 1 31 1 7.4406 bmse000945 1 32 1 7.4389 bmse000945 1 33 1 7.4247 bmse000945 1 34 1 7.4105 bmse000945 1 35 1 7.4088 bmse000945 1 36 1 7.2679 bmse000945 1 37 1 6.8351 bmse000945 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 bmse000945 _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 bmse000945 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 bmse000945 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000945 2 2 bmse000945 2 3 bmse000945 2 4 bmse000945 2 5 bmse000945 2 6 bmse000945 2 7 bmse000945 2 8 bmse000945 2 9 bmse000945 2 10 bmse000945 2 11 bmse000945 2 12 bmse000945 2 13 bmse000945 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 1 178.503 bmse000945 2 2 1 163.406 bmse000945 2 3 1 156.239 bmse000945 2 4 1 133.806 bmse000945 2 5 1 131.732 bmse000945 2 6 1 131.629 bmse000945 2 7 1 129.050 bmse000945 2 8 1 126.288 bmse000945 2 9 1 125.685 bmse000945 2 10 1 125.244 bmse000945 2 11 1 123.924 bmse000945 2 12 1 118.100 bmse000945 2 13 1 107.561 bmse000945 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 1 178.503 1 1 1 1 C13 bmse000945 2 2 1 163.406 1 1 1 1 C15 bmse000945 2 3 1 156.239 1 1 1 1 C14 bmse000945 2 4 1 133.806 1 1 1 1 C9 bmse000945 2 4 1 133.806 1 1 1 1 C4 bmse000945 2 4 1 133.806 1 1 1 1 C5 bmse000945 2 4 1 133.806 1 1 1 1 C2 bmse000945 2 4 1 133.806 1 1 1 1 C3 bmse000945 2 4 1 133.806 1 1 1 1 C1 bmse000945 2 4 1 133.806 1 1 1 1 C8 bmse000945 2 5 1 131.732 1 1 1 1 C12 bmse000945 2 6 1 131.629 1 1 1 1 C9 bmse000945 2 6 1 131.629 1 1 1 1 C4 bmse000945 2 6 1 131.629 1 1 1 1 C5 bmse000945 2 6 1 131.629 1 1 1 1 C2 bmse000945 2 6 1 131.629 1 1 1 1 C3 bmse000945 2 6 1 131.629 1 1 1 1 C1 bmse000945 2 6 1 131.629 1 1 1 1 C8 bmse000945 2 7 1 129.050 1 1 1 1 C9 bmse000945 2 7 1 129.050 1 1 1 1 C4 bmse000945 2 7 1 129.050 1 1 1 1 C5 bmse000945 2 7 1 129.050 1 1 1 1 C2 bmse000945 2 7 1 129.050 1 1 1 1 C3 bmse000945 2 7 1 129.050 1 1 1 1 C1 bmse000945 2 7 1 129.050 1 1 1 1 C8 bmse000945 2 8 1 126.288 1 1 1 1 C6 bmse000945 2 8 1 126.288 1 1 1 1 C7 bmse000945 2 9 1 125.685 1 1 1 1 C9 bmse000945 2 9 1 125.685 1 1 1 1 C4 bmse000945 2 9 1 125.685 1 1 1 1 C5 bmse000945 2 9 1 125.685 1 1 1 1 C2 bmse000945 2 9 1 125.685 1 1 1 1 C3 bmse000945 2 9 1 125.685 1 1 1 1 C1 bmse000945 2 9 1 125.685 1 1 1 1 C8 bmse000945 2 10 1 125.244 1 1 1 1 C9 bmse000945 2 10 1 125.244 1 1 1 1 C4 bmse000945 2 10 1 125.244 1 1 1 1 C5 bmse000945 2 10 1 125.244 1 1 1 1 C2 bmse000945 2 10 1 125.244 1 1 1 1 C3 bmse000945 2 10 1 125.244 1 1 1 1 C1 bmse000945 2 10 1 125.244 1 1 1 1 C8 bmse000945 2 11 1 123.924 1 1 1 1 C11 bmse000945 2 12 1 118.100 1 1 1 1 C9 bmse000945 2 12 1 118.100 1 1 1 1 C4 bmse000945 2 12 1 118.100 1 1 1 1 C5 bmse000945 2 12 1 118.100 1 1 1 1 C2 bmse000945 2 12 1 118.100 1 1 1 1 C3 bmse000945 2 12 1 118.100 1 1 1 1 C1 bmse000945 2 12 1 118.100 1 1 1 1 C8 bmse000945 2 13 1 107.561 1 1 1 1 C10 bmse000945 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000945 2 2 bmse000945 2 3 bmse000945 2 4 bmse000945 2 5 bmse000945 2 6 bmse000945 2 7 bmse000945 2 8 bmse000945 2 9 bmse000945 2 10 bmse000945 2 11 bmse000945 2 12 bmse000945 2 13 bmse000945 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 2.10 Height bmse000945 2 2 2.17 Height bmse000945 2 3 1.85 Height bmse000945 2 4 5.08 Height bmse000945 2 5 2.20 Height bmse000945 2 6 4.52 Height bmse000945 2 7 10.07 Height bmse000945 2 8 9.11 Height bmse000945 2 9 5.35 Height bmse000945 2 10 5.09 Height bmse000945 2 11 1.88 Height bmse000945 2 12 4.61 Height bmse000945 2 13 5.30 Height bmse000945 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 1 178.5027 bmse000945 2 2 1 163.4063 bmse000945 2 3 1 156.2393 bmse000945 2 4 1 133.8057 bmse000945 2 5 1 131.7317 bmse000945 2 6 1 131.6287 bmse000945 2 7 1 129.0503 bmse000945 2 8 1 126.2877 bmse000945 2 9 1 125.6845 bmse000945 2 10 1 125.2437 bmse000945 2 11 1 123.9236 bmse000945 2 12 1 118.0999 bmse000945 2 13 1 107.5610 bmse000945 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 bmse000945 _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 bmse000945 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 bmse000945 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000945 3 2 bmse000945 3 3 bmse000945 3 4 bmse000945 3 5 bmse000945 3 6 bmse000945 3 7 bmse000945 3 8 bmse000945 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 1 133.798 bmse000945 3 2 1 131.623 bmse000945 3 3 1 129.043 bmse000945 3 4 1 126.283 bmse000945 3 5 1 125.676 bmse000945 3 6 1 125.235 bmse000945 3 7 1 118.095 bmse000945 3 8 1 107.551 bmse000945 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 1 133.798 1 1 1 1 C9 bmse000945 3 1 1 133.798 1 1 1 1 C4 bmse000945 3 1 1 133.798 1 1 1 1 C5 bmse000945 3 1 1 133.798 1 1 1 1 C2 bmse000945 3 1 1 133.798 1 1 1 1 C3 bmse000945 3 1 1 133.798 1 1 1 1 C1 bmse000945 3 1 1 133.798 1 1 1 1 C8 bmse000945 3 2 1 131.623 1 1 1 1 C9 bmse000945 3 2 1 131.623 1 1 1 1 C4 bmse000945 3 2 1 131.623 1 1 1 1 C5 bmse000945 3 2 1 131.623 1 1 1 1 C2 bmse000945 3 2 1 131.623 1 1 1 1 C3 bmse000945 3 2 1 131.623 1 1 1 1 C1 bmse000945 3 2 1 131.623 1 1 1 1 C8 bmse000945 3 3 1 129.043 1 1 1 1 C9 bmse000945 3 3 1 129.043 1 1 1 1 C4 bmse000945 3 3 1 129.043 1 1 1 1 C5 bmse000945 3 3 1 129.043 1 1 1 1 C2 bmse000945 3 3 1 129.043 1 1 1 1 C3 bmse000945 3 3 1 129.043 1 1 1 1 C1 bmse000945 3 3 1 129.043 1 1 1 1 C8 bmse000945 3 4 1 126.283 1 1 1 1 C6 bmse000945 3 4 1 126.283 1 1 1 1 C7 bmse000945 3 5 1 125.676 1 1 1 1 C9 bmse000945 3 5 1 125.676 1 1 1 1 C4 bmse000945 3 5 1 125.676 1 1 1 1 C5 bmse000945 3 5 1 125.676 1 1 1 1 C2 bmse000945 3 5 1 125.676 1 1 1 1 C3 bmse000945 3 5 1 125.676 1 1 1 1 C1 bmse000945 3 5 1 125.676 1 1 1 1 C8 bmse000945 3 6 1 125.235 1 1 1 1 C9 bmse000945 3 6 1 125.235 1 1 1 1 C4 bmse000945 3 6 1 125.235 1 1 1 1 C5 bmse000945 3 6 1 125.235 1 1 1 1 C2 bmse000945 3 6 1 125.235 1 1 1 1 C3 bmse000945 3 6 1 125.235 1 1 1 1 C1 bmse000945 3 6 1 125.235 1 1 1 1 C8 bmse000945 3 7 1 118.095 1 1 1 1 C9 bmse000945 3 7 1 118.095 1 1 1 1 C4 bmse000945 3 7 1 118.095 1 1 1 1 C5 bmse000945 3 7 1 118.095 1 1 1 1 C2 bmse000945 3 7 1 118.095 1 1 1 1 C3 bmse000945 3 7 1 118.095 1 1 1 1 C1 bmse000945 3 7 1 118.095 1 1 1 1 C8 bmse000945 3 8 1 107.551 1 1 1 1 C10 bmse000945 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 bmse000945 _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 bmse000945 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 bmse000945 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000945 4 2 bmse000945 4 3 bmse000945 4 4 bmse000945 4 5 bmse000945 4 6 bmse000945 4 7 bmse000945 4 8 bmse000945 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 1 133.798 positive bmse000945 4 2 1 131.623 positive bmse000945 4 3 1 129.043 positive bmse000945 4 4 1 126.283 positive bmse000945 4 5 1 125.676 positive bmse000945 4 6 1 125.235 positive bmse000945 4 7 1 118.095 positive bmse000945 4 8 1 107.551 positive bmse000945 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 1 133.798 1 1 1 1 C9 bmse000945 4 1 1 133.798 1 1 1 1 C4 bmse000945 4 1 1 133.798 1 1 1 1 C5 bmse000945 4 1 1 133.798 1 1 1 1 C2 bmse000945 4 1 1 133.798 1 1 1 1 C3 bmse000945 4 1 1 133.798 1 1 1 1 C1 bmse000945 4 1 1 133.798 1 1 1 1 C8 bmse000945 4 2 1 131.623 1 1 1 1 C9 bmse000945 4 2 1 131.623 1 1 1 1 C4 bmse000945 4 2 1 131.623 1 1 1 1 C5 bmse000945 4 2 1 131.623 1 1 1 1 C2 bmse000945 4 2 1 131.623 1 1 1 1 C3 bmse000945 4 2 1 131.623 1 1 1 1 C1 bmse000945 4 2 1 131.623 1 1 1 1 C8 bmse000945 4 3 1 129.043 1 1 1 1 C9 bmse000945 4 3 1 129.043 1 1 1 1 C4 bmse000945 4 3 1 129.043 1 1 1 1 C5 bmse000945 4 3 1 129.043 1 1 1 1 C2 bmse000945 4 3 1 129.043 1 1 1 1 C3 bmse000945 4 3 1 129.043 1 1 1 1 C1 bmse000945 4 3 1 129.043 1 1 1 1 C8 bmse000945 4 4 1 126.283 1 1 1 1 C6 bmse000945 4 4 1 126.283 1 1 1 1 C7 bmse000945 4 5 1 125.676 1 1 1 1 C9 bmse000945 4 5 1 125.676 1 1 1 1 C4 bmse000945 4 5 1 125.676 1 1 1 1 C5 bmse000945 4 5 1 125.676 1 1 1 1 C2 bmse000945 4 5 1 125.676 1 1 1 1 C3 bmse000945 4 5 1 125.676 1 1 1 1 C1 bmse000945 4 5 1 125.676 1 1 1 1 C8 bmse000945 4 6 1 125.235 1 1 1 1 C9 bmse000945 4 6 1 125.235 1 1 1 1 C4 bmse000945 4 6 1 125.235 1 1 1 1 C5 bmse000945 4 6 1 125.235 1 1 1 1 C2 bmse000945 4 6 1 125.235 1 1 1 1 C3 bmse000945 4 6 1 125.235 1 1 1 1 C1 bmse000945 4 6 1 125.235 1 1 1 1 C8 bmse000945 4 7 1 118.095 1 1 1 1 C9 bmse000945 4 7 1 118.095 1 1 1 1 C4 bmse000945 4 7 1 118.095 1 1 1 1 C5 bmse000945 4 7 1 118.095 1 1 1 1 C2 bmse000945 4 7 1 118.095 1 1 1 1 C3 bmse000945 4 7 1 118.095 1 1 1 1 C1 bmse000945 4 7 1 118.095 1 1 1 1 C8 bmse000945 4 8 1 107.551 1 1 1 1 C10 bmse000945 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 bmse000945 _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' 6666.66666666667 bmse000945 5 2 C 13 'Full C' 20819.9001010167 bmse000945 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 bmse000945 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000945 5 2 bmse000945 5 3 bmse000945 5 4 bmse000945 5 5 bmse000945 5 6 bmse000945 5 7 bmse000945 5 8 bmse000945 5 9 bmse000945 5 10 bmse000945 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 7.718 1JCH bmse000945 5 1 2 133.814 1JCH bmse000945 5 2 1 7.551 1JCH bmse000945 5 2 2 131.585 1JCH bmse000945 5 3 1 7.545 1JCH bmse000945 5 3 2 129.077 1JCH bmse000945 5 4 1 7.942 1JCH bmse000945 5 4 2 126.282 1JCH bmse000945 5 5 1 8.251 1JCH bmse000945 5 5 2 125.687 1JCH bmse000945 5 6 1 7.439 1JCH bmse000945 5 6 2 125.265 1JCH bmse000945 5 7 1 7.588 1JCH bmse000945 5 7 2 118.089 1JCH bmse000945 5 8 1 6.848 1JCH bmse000945 5 8 2 107.543 1JCH bmse000945 5 9 1 7.594 LR bmse000945 5 9 2 133.912 LR bmse000945 5 10 1 7.712 LR bmse000945 5 10 2 118.047 LR bmse000945 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 7.718 1 1 1 1 H25 bmse000945 5 1 1 7.718 1 1 1 1 H26 bmse000945 5 1 1 7.718 1 1 1 1 H21 bmse000945 5 1 1 7.718 1 1 1 1 H22 bmse000945 5 1 1 7.718 1 1 1 1 H19 bmse000945 5 1 1 7.718 1 1 1 1 H20 bmse000945 5 1 1 7.718 1 1 1 1 H18 bmse000945 5 1 2 133.814 1 1 1 1 C9 bmse000945 5 1 2 133.814 1 1 1 1 C4 bmse000945 5 1 2 133.814 1 1 1 1 C5 bmse000945 5 1 2 133.814 1 1 1 1 C2 bmse000945 5 1 2 133.814 1 1 1 1 C3 bmse000945 5 1 2 133.814 1 1 1 1 C1 bmse000945 5 1 2 133.814 1 1 1 1 C8 bmse000945 5 2 1 7.551 1 1 1 1 H25 bmse000945 5 2 1 7.551 1 1 1 1 H26 bmse000945 5 2 1 7.551 1 1 1 1 H21 bmse000945 5 2 1 7.551 1 1 1 1 H22 bmse000945 5 2 1 7.551 1 1 1 1 H19 bmse000945 5 2 1 7.551 1 1 1 1 H20 bmse000945 5 2 1 7.551 1 1 1 1 H18 bmse000945 5 2 2 131.585 1 1 1 1 C9 bmse000945 5 2 2 131.585 1 1 1 1 C4 bmse000945 5 2 2 131.585 1 1 1 1 C5 bmse000945 5 2 2 131.585 1 1 1 1 C2 bmse000945 5 2 2 131.585 1 1 1 1 C3 bmse000945 5 2 2 131.585 1 1 1 1 C1 bmse000945 5 2 2 131.585 1 1 1 1 C8 bmse000945 5 3 1 7.545 1 1 1 1 H25 bmse000945 5 3 1 7.545 1 1 1 1 H26 bmse000945 5 3 1 7.545 1 1 1 1 H21 bmse000945 5 3 1 7.545 1 1 1 1 H22 bmse000945 5 3 1 7.545 1 1 1 1 H19 bmse000945 5 3 1 7.545 1 1 1 1 H20 bmse000945 5 3 1 7.545 1 1 1 1 H18 bmse000945 5 3 2 129.077 1 1 1 1 C9 bmse000945 5 3 2 129.077 1 1 1 1 C4 bmse000945 5 3 2 129.077 1 1 1 1 C5 bmse000945 5 3 2 129.077 1 1 1 1 C2 bmse000945 5 3 2 129.077 1 1 1 1 C3 bmse000945 5 3 2 129.077 1 1 1 1 C1 bmse000945 5 3 2 129.077 1 1 1 1 C8 bmse000945 5 4 1 7.942 1 1 1 1 H23 bmse000945 5 4 1 7.942 1 1 1 1 H24 bmse000945 5 4 2 126.282 1 1 1 1 C6 bmse000945 5 4 2 126.282 1 1 1 1 C7 bmse000945 5 5 1 8.251 1 1 1 1 H25 bmse000945 5 5 1 8.251 1 1 1 1 H26 bmse000945 5 5 1 8.251 1 1 1 1 H21 bmse000945 5 5 1 8.251 1 1 1 1 H22 bmse000945 5 5 1 8.251 1 1 1 1 H19 bmse000945 5 5 1 8.251 1 1 1 1 H20 bmse000945 5 5 1 8.251 1 1 1 1 H18 bmse000945 5 5 2 125.687 1 1 1 1 C9 bmse000945 5 5 2 125.687 1 1 1 1 C4 bmse000945 5 5 2 125.687 1 1 1 1 C5 bmse000945 5 5 2 125.687 1 1 1 1 C2 bmse000945 5 5 2 125.687 1 1 1 1 C3 bmse000945 5 5 2 125.687 1 1 1 1 C1 bmse000945 5 5 2 125.687 1 1 1 1 C8 bmse000945 5 6 1 7.439 1 1 1 1 H25 bmse000945 5 6 1 7.439 1 1 1 1 H26 bmse000945 5 6 1 7.439 1 1 1 1 H21 bmse000945 5 6 1 7.439 1 1 1 1 H22 bmse000945 5 6 1 7.439 1 1 1 1 H19 bmse000945 5 6 1 7.439 1 1 1 1 H20 bmse000945 5 6 1 7.439 1 1 1 1 H18 bmse000945 5 6 2 125.265 1 1 1 1 C9 bmse000945 5 6 2 125.265 1 1 1 1 C4 bmse000945 5 6 2 125.265 1 1 1 1 C5 bmse000945 5 6 2 125.265 1 1 1 1 C2 bmse000945 5 6 2 125.265 1 1 1 1 C3 bmse000945 5 6 2 125.265 1 1 1 1 C1 bmse000945 5 6 2 125.265 1 1 1 1 C8 bmse000945 5 7 1 7.588 1 1 1 1 H25 bmse000945 5 7 1 7.588 1 1 1 1 H26 bmse000945 5 7 1 7.588 1 1 1 1 H21 bmse000945 5 7 1 7.588 1 1 1 1 H22 bmse000945 5 7 1 7.588 1 1 1 1 H19 bmse000945 5 7 1 7.588 1 1 1 1 H20 bmse000945 5 7 1 7.588 1 1 1 1 H18 bmse000945 5 7 2 118.089 1 1 1 1 C9 bmse000945 5 7 2 118.089 1 1 1 1 C4 bmse000945 5 7 2 118.089 1 1 1 1 C5 bmse000945 5 7 2 118.089 1 1 1 1 C2 bmse000945 5 7 2 118.089 1 1 1 1 C3 bmse000945 5 7 2 118.089 1 1 1 1 C1 bmse000945 5 7 2 118.089 1 1 1 1 C8 bmse000945 5 8 1 6.848 1 1 1 1 H27 bmse000945 5 8 2 107.543 1 1 1 1 C10 bmse000945 5 9 1 7.594 1 1 1 1 H25 bmse000945 5 9 1 7.594 1 1 1 1 H26 bmse000945 5 9 1 7.594 1 1 1 1 H21 bmse000945 5 9 1 7.594 1 1 1 1 H22 bmse000945 5 9 1 7.594 1 1 1 1 H19 bmse000945 5 9 1 7.594 1 1 1 1 H20 bmse000945 5 9 1 7.594 1 1 1 1 H18 bmse000945 5 9 2 133.912 1 1 1 1 C9 bmse000945 5 9 2 133.912 1 1 1 1 C4 bmse000945 5 9 2 133.912 1 1 1 1 C5 bmse000945 5 9 2 133.912 1 1 1 1 C2 bmse000945 5 9 2 133.912 1 1 1 1 C3 bmse000945 5 9 2 133.912 1 1 1 1 C1 bmse000945 5 9 2 133.912 1 1 1 1 C8 bmse000945 5 10 1 7.712 1 1 1 1 H25 bmse000945 5 10 1 7.712 1 1 1 1 H26 bmse000945 5 10 1 7.712 1 1 1 1 H21 bmse000945 5 10 1 7.712 1 1 1 1 H22 bmse000945 5 10 1 7.712 1 1 1 1 H19 bmse000945 5 10 1 7.712 1 1 1 1 H20 bmse000945 5 10 1 7.712 1 1 1 1 H18 bmse000945 5 10 2 118.047 1 1 1 1 C9 bmse000945 5 10 2 118.047 1 1 1 1 C4 bmse000945 5 10 2 118.047 1 1 1 1 C5 bmse000945 5 10 2 118.047 1 1 1 1 C2 bmse000945 5 10 2 118.047 1 1 1 1 C3 bmse000945 5 10 2 118.047 1 1 1 1 C1 bmse000945 5 10 2 118.047 1 1 1 1 C8 bmse000945 5 stop_ save_