data_bmse000933 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000933 _Entry.Title dopamine _Entry.Version_type update _Entry.Submission_date 2012-03-13 _Entry.Accession_date 2012-03-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-03-13 _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/BMSE000933 _Entry.BMRB_internal_directory_name dopamine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000933 2 Mark Anderson E. bmse000933 3 John Markley L. bmse000933 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 bmse000933 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000933 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000933 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000933 '1H chemical shifts' 7 bmse000933 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-03-13 2012-03-13 original BMRB 'Original spectra from MMC' bmse000933 2 2012-04-12 2012-03-13 update BMRB 'Updating or adding transitions and assignments - again' bmse000933 3 2012-07-24 2012-03-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000933 4 2012-09-13 2012-03-13 update BMRB 'Added PubChem SID 144080934 to database loop' bmse000933 5 2012-10-17 2012-03-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000933 6 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000933 7 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000933 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000933 _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. bmse000933 1 2 T. Barrett T. ? bmse000933 1 3 D. Benson D. A. bmse000933 1 4 S. Bryant S. H. bmse000933 1 5 K. Canese K. ? bmse000933 1 6 V. Chetvenin V. ? bmse000933 1 7 D. Church D. M. bmse000933 1 8 M. DiCuccio M. ? bmse000933 1 9 R. Edgar R. ? bmse000933 1 10 S. Federhen S. ? bmse000933 1 11 L. Geer L. Y. bmse000933 1 12 W. Helmberg W. ? bmse000933 1 13 Y. Kapustin Y. ? bmse000933 1 14 D. Kenton D. L. bmse000933 1 15 O. Khovayko O. ? bmse000933 1 16 D. Lipman D. J. bmse000933 1 17 T. Madden T. L. bmse000933 1 18 D. Maglott D. R. bmse000933 1 19 J. Ostell J. ? bmse000933 1 20 K. Pruitt K. D. bmse000933 1 21 G. Schuler G. D. bmse000933 1 22 L. Schriml L. M. bmse000933 1 23 E. Sequeira E. ? bmse000933 1 24 S. Sherry S. T. bmse000933 1 25 K. Sirotkin K. ? bmse000933 1 26 A. Souvorov A. ? bmse000933 1 27 G. Starchenko G. ? bmse000933 1 28 T. Suzek T. O. bmse000933 1 29 R. Tatusov R. ? bmse000933 1 30 T. Tatusova T. A. bmse000933 1 31 L. Bagner L. ? bmse000933 1 32 E. Yaschenko E. ? bmse000933 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000933 _Assembly.ID 1 _Assembly.Name dopamine _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 dopamine 1 $dopamine yes native no no bmse000933 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dopamine _Entity.Sf_category entity _Entity.Sf_framecode dopamine _Entity.Entry_ID bmse000933 _Entity.ID 1 _Entity.Name dopamine _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 bmse000933 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 bmse000933 _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 $dopamine 'not applicable' bmse000933 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 bmse000933 _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 $dopamine 'chemical synthesis' bmse000933 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 bmse000933 _Chem_comp.ID 1 _Chem_comp.Name dopamine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000933 _Chem_comp.InChI_code InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H11 N O2' _Chem_comp.Formula_weight 153.17844 _Chem_comp.Formula_mono_iso_wt_nat 153.0789786025 _Chem_comp.Formula_mono_iso_wt_13C 161.1058173049 _Chem_comp.Formula_mono_iso_wt_15N 154.0760134957 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1028521981 _Chem_comp.Image_file_name bmse000933.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000933.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 dopamine synonym bmse000933 1 Dopaminum synonym bmse000933 1 '62-31-7 (hydrochloride)' synonym bmse000933 1 Dophamine synonym bmse000933 1 'Pyrocatechol, 4-(2-aminoethyl)-' synonym bmse000933 1 dopaminum synonym bmse000933 1 Deoxyepinephrine synonym bmse000933 1 4-(2-Aminoethyl)benzene-1,2-diol synonym bmse000933 1 4-(2-Aminoethyl)pyrocatechol synonym bmse000933 1 '4-(2-Aminoethyl)-1,2-benzenediol hydrochloride' synonym bmse000933 1 '3,4-Dihydroxyphenethylamine hydrochloride' synonym bmse000933 1 3,4-Dihydroxyphenylethylamine synonym bmse000933 1 2-(3,4-Dihydroxyphenyl)ethylamine synonym bmse000933 1 '1,2-benzenediol, 4-(2-aminoethyl)-' synonym bmse000933 1 Dopamina synonym bmse000933 1 '1,2-Benzenediol, 4-(2-aminoethyl)- (9CI)' synonym bmse000933 1 4-(2-Aminoethyl)-1,2-benzenediol synonym bmse000933 1 'Dopamina [INN-Spanish]' synonym bmse000933 1 3,4-Dihydroxyphenethylamine synonym bmse000933 1 a-(3,4-Dihydroxyphenyl)-b-aminoethane synonym bmse000933 1 4-(2-Aminoethyl)-1,2-bezenediol synonym bmse000933 1 Intropin synonym bmse000933 1 4-(2-aminoethyl)benzene-1,2-diol synonym bmse000933 1 4-(2-Aminoethyl)catechol synonym bmse000933 1 'Pyrocatechol, 4-(2-aminoethyl)- (8CI)' synonym bmse000933 1 '1,2-Benzenediol, 4-(2-aminoethyl)-' synonym bmse000933 1 dopamina synonym bmse000933 1 3-Hydroxtyramine synonym bmse000933 1 '3-Hydroxytyramine hydrochloride' synonym bmse000933 1 4-(2-aminoethyl)-pyrocatechol synonym bmse000933 1 4-(2-aminoethyl)catechol synonym bmse000933 1 'Dopamine hydrochloride' synonym bmse000933 1 LDP synonym bmse000933 1 4-(2-aminoethyl)pyrocatechol synonym bmse000933 1 alpha-(3,4-Dihydroxyphenyl)-beta-aminoethane synonym bmse000933 1 Oxytyramine synonym bmse000933 1 Dopamin synonym bmse000933 1 L-DOPAMINE synonym bmse000933 1 '2-(3,4-Dihydroxyphenyl)ethylamine hydrochloride' synonym bmse000933 1 Hydroxytyramin synonym bmse000933 1 DA synonym bmse000933 1 Hydroxytyramine synonym bmse000933 1 'Dopaminum [INN-Latin]' synonym bmse000933 1 3-Hydroxytyramine synonym bmse000933 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/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHI na na bmse000933 1 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHI ALATIS 3.003 bmse000933 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 4-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_NAME bmse000933 1 4-(2-aminoethyl)pyrocatechol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000933 1 4-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000933 1 4-(2-aminoethyl)benzene-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000933 1 4-(2-azanylethyl)benzene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000933 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=C1CCN)O)O bmse000933 1 isomeric C1=CC(=C(C=C1CCN)O)O bmse000933 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 O11 O 4.2690 2.4050 1 bmse000933 1 O10 O 2.5369 1.4050 2 bmse000933 1 N9 N 6.8671 -2.0950 3 bmse000933 1 C3 C 6.0010 -0.5950 4 bmse000933 1 C6 C 5.1350 -0.0950 5 bmse000933 1 C4 C 6.0010 -1.5950 6 bmse000933 1 C5 C 5.1350 0.9050 7 bmse000933 1 C1 C 4.2690 -0.5950 8 bmse000933 1 C8 C 4.2690 1.4050 9 bmse000933 1 C2 C 3.4030 -0.0950 10 bmse000933 1 C7 C 3.4030 0.9050 11 bmse000933 1 H14 H 6.6116 -0.7027 12 bmse000933 1 H15 H 6.2131 -0.0124 13 bmse000933 1 H16 H 5.3905 -1.4873 14 bmse000933 1 H17 H 5.7890 -2.1776 15 bmse000933 1 H18 H 5.6720 1.2150 16 bmse000933 1 H12 H 4.2690 -1.2150 17 bmse000933 1 H13 H 2.8660 -0.4050 18 bmse000933 1 H19 H 6.8671 -2.7150 19 bmse000933 1 H20 H 7.4040 -1.7850 20 bmse000933 1 H22 H 4.8059 2.7150 21 bmse000933 1 H21 H 2.0000 1.0950 22 bmse000933 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000933 1 O10 O2 BMRB bmse000933 1 N9 N3 BMRB bmse000933 1 C3 C4 BMRB bmse000933 1 C6 C5 BMRB bmse000933 1 C4 C6 BMRB bmse000933 1 C5 C7 BMRB bmse000933 1 C1 C8 BMRB bmse000933 1 C8 C9 BMRB bmse000933 1 C2 C10 BMRB bmse000933 1 C7 C11 BMRB bmse000933 1 H14 H12 BMRB bmse000933 1 H15 H13 BMRB bmse000933 1 H16 H14 BMRB bmse000933 1 H17 H15 BMRB bmse000933 1 H18 H16 BMRB bmse000933 1 H12 H17 BMRB bmse000933 1 H13 H18 BMRB bmse000933 1 H19 H19 BMRB bmse000933 1 H20 H20 BMRB bmse000933 1 H22 H21 BMRB bmse000933 1 H21 H22 BMRB bmse000933 1 O11 O11 ALATIS bmse000933 1 O10 O10 ALATIS bmse000933 1 N9 N9 ALATIS bmse000933 1 C3 C3 ALATIS bmse000933 1 C6 C6 ALATIS bmse000933 1 C4 C4 ALATIS bmse000933 1 C5 C5 ALATIS bmse000933 1 C1 C1 ALATIS bmse000933 1 C8 C8 ALATIS bmse000933 1 C2 C2 ALATIS bmse000933 1 C7 C7 ALATIS bmse000933 1 H14 H14 ALATIS bmse000933 1 H15 H15 ALATIS bmse000933 1 H16 H16 ALATIS bmse000933 1 H17 H17 ALATIS bmse000933 1 H18 H18 ALATIS bmse000933 1 H12 H12 ALATIS bmse000933 1 H13 H13 ALATIS bmse000933 1 H19 H19 ALATIS bmse000933 1 H20 H20 ALATIS bmse000933 1 H22 H22 ALATIS bmse000933 1 H21 H21 ALATIS bmse000933 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 O11 C8 bmse000933 1 2 covalent SING O11 H22 bmse000933 1 3 covalent SING O10 C7 bmse000933 1 4 covalent SING O10 H21 bmse000933 1 5 covalent SING N9 C4 bmse000933 1 6 covalent SING N9 H19 bmse000933 1 7 covalent SING N9 H20 bmse000933 1 8 covalent SING C3 C6 bmse000933 1 9 covalent SING C3 C4 bmse000933 1 10 covalent SING C3 H14 bmse000933 1 11 covalent SING C3 H15 bmse000933 1 12 covalent DOUB C6 C5 bmse000933 1 13 covalent SING C6 C1 bmse000933 1 14 covalent SING C4 H16 bmse000933 1 15 covalent SING C4 H17 bmse000933 1 16 covalent SING C5 C8 bmse000933 1 17 covalent SING C5 H18 bmse000933 1 18 covalent DOUB C1 C2 bmse000933 1 19 covalent SING C1 H12 bmse000933 1 20 covalent DOUB C8 C7 bmse000933 1 21 covalent SING C2 C7 bmse000933 1 22 covalent SING C2 H13 bmse000933 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 144080934 sid dopamine 'matching entry' bmse000933 1 yes PubChem 681 cid dopamine 'matching entry' bmse000933 1 yes CAS 62-31-7 ? dopamine 'matching entry' bmse000933 1 yes 'MDL number' MFCD00012898 ? dopamine 'matching entry' bmse000933 1 yes 'Beilstein Registry Number' 3656720 ? dopamine 'matching entry' bmse000933 1 yes 'EC Number' 200-527-8 ? dopamine 'matching entry' bmse000933 1 no PubChem 6517 sid dopamine 'matching entry' bmse000933 1 no PubChem 49854381 sid dopamine 'matching entry' bmse000933 1 no PubChem 10400166 sid dopamine 'matching entry' bmse000933 1 no PubChem 24277897 sid dopamine 'matching entry' bmse000933 1 no PubChem 8145174 sid dopamine 'matching entry' bmse000933 1 no PubChem 148617 sid dopamine 'matching entry' bmse000933 1 no PubChem 7888623 sid dopamine 'matching entry' bmse000933 1 no PubChem 841083 sid dopamine 'matching entry' bmse000933 1 no 'CAS Registry' 51-61-6 'registry number' dopamine 'matching entry' bmse000933 1 no Sigma-Aldrich H8502_SIGMA ? dopamine 'matching entry' bmse000933 1 no ChEBI CHEBI:18243 ? dopamine 'matching entry' bmse000933 1 no LeadScope LS-159 ? dopamine 'matching entry' bmse000933 1 no HSDB 3068 ? dopamine 'matching entry' bmse000933 1 no ChemIDplus 000051616 ? dopamine 'matching entry' bmse000933 1 no SMID LDP ? dopamine 'matching entry' bmse000933 1 no BIND 156 ? dopamine 'matching entry' bmse000933 1 no EINECS 200-110-0 ? dopamine 'matching entry' bmse000933 1 no KEGG C03758 'compound ID' dopamine 'matching entry' bmse000933 1 no NIST 366576687 ? dopamine 'matching entry' bmse000933 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 bmse000933 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000933 _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.Entry_ID _Sample_component.Sample_ID 1 Dopamine 'natural abundance' 1 $dopamine Solute 100 mM sigma 'Dopamine hydrochloride' bmse000933 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000933 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000933 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000933 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000933 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 bmse000933 _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 bmse000933 1 temperature 298 K bmse000933 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000933 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000933 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000933 1 Processing bmse000933 1 'Data analysis' bmse000933 1 'Peak picking' bmse000933 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 bmse000933 _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 bmse000933 _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 bmse000933 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000933 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' bmse000933 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000933 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000933 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000933 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000933 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000933 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000933 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000933 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000933 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000933 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000933 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000933 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000933 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000933 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000933 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000933 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000933 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000933 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000933 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000933 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000933 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000933 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000933 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 bmse000933 _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 bmse000933 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000933 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 bmse000933 _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 bmse000933 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000933 1 3 '1D 13C' 1 $sample_1 bmse000933 1 4 '1D DEPT90' 1 $sample_1 bmse000933 1 5 '1D DEPT135' 1 $sample_1 bmse000933 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000933 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000933 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000933 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000933 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000933 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 bmse000933 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 C3 C 13 32.245 1 C4 bmse000933 1 2 1 1 1 C6 C 13 127.816 1 C5 bmse000933 1 3 1 1 1 C4 C 13 40.170 1 C6 bmse000933 1 4 1 1 1 C5 C 13 115.921 2 C7 bmse000933 1 5 1 1 1 C5 C 13 115.640 2 C7 bmse000933 1 6 1 1 1 C1 C 13 119.080 1 C8 bmse000933 1 7 1 1 1 C8 C 13 145.173 2 C9 bmse000933 1 8 1 1 1 C8 C 13 143.929 2 C9 bmse000933 1 9 1 1 1 C2 C 13 115.921 2 C10 bmse000933 1 10 1 1 1 C2 C 13 115.640 2 C10 bmse000933 1 11 1 1 1 C7 C 13 145.173 2 C11 bmse000933 1 12 1 1 1 C7 C 13 143.929 2 C11 bmse000933 1 13 1 1 1 H14 H 1 2.702 1 H12 bmse000933 1 14 1 1 1 H15 H 1 2.702 1 H13 bmse000933 1 15 1 1 1 H16 H 1 2.904 1 H14 bmse000933 1 16 1 1 1 H17 H 1 2.904 1 H15 bmse000933 1 17 1 1 1 H18 H 1 6.632 1 H16 bmse000933 1 18 1 1 1 H12 H 1 6.475 1 H17 bmse000933 1 19 1 1 1 H13 H 1 6.685 1 H18 bmse000933 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 4 bmse000933 1 1 9 bmse000933 1 2 5 bmse000933 1 2 10 bmse000933 1 3 7 bmse000933 1 3 11 bmse000933 1 4 8 bmse000933 1 4 12 bmse000933 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 bmse000933 _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 bmse000933 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 bmse000933 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 1 2 bmse000933 1 3 bmse000933 1 4 bmse000933 1 5 bmse000933 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 bmse000933 1 2 1 0.5 integration bmse000933 1 3 1 0.5 integration bmse000933 1 4 2 0.5 integration bmse000933 1 5 2 0.5 integration bmse000933 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 6.685 d bmse000933 1 2 1 6.632 d bmse000933 1 3 1 6.475 dd bmse000933 1 4 1 2.904 t bmse000933 1 5 1 2.702 t bmse000933 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 6.685 1 1 1 1 H13 bmse000933 1 2 1 6.632 1 1 1 1 H18 bmse000933 1 3 1 6.475 1 1 1 1 H12 bmse000933 1 4 1 2.904 1 1 1 1 H16 bmse000933 1 4 1 2.904 1 1 1 1 H17 bmse000933 1 5 1 2.702 1 1 1 1 H14 bmse000933 1 5 1 2.702 1 1 1 1 H15 bmse000933 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000933 1 2 bmse000933 1 3 bmse000933 1 4 bmse000933 1 5 bmse000933 1 6 bmse000933 1 7 bmse000933 1 8 bmse000933 1 9 bmse000933 1 10 bmse000933 1 11 bmse000933 1 12 bmse000933 1 13 bmse000933 1 14 bmse000933 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 5.89 Height bmse000933 1 2 7.48 Height bmse000933 1 3 5.08 Height bmse000933 1 4 5.51 Height bmse000933 1 5 4.12 Height bmse000933 1 6 3.82 Height bmse000933 1 7 3.43 Height bmse000933 1 8 3.22 Height bmse000933 1 9 6.61 Height bmse000933 1 10 15.00 Height bmse000933 1 11 7.71 Height bmse000933 1 12 5.77 Height bmse000933 1 13 10.99 Height bmse000933 1 14 4.96 Height bmse000933 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 6.9080 bmse000933 1 2 1 6.8918 bmse000933 1 3 1 6.8541 bmse000933 1 4 1 6.8499 bmse000933 1 5 1 6.7543 bmse000933 1 6 1 6.7501 bmse000933 1 7 1 6.7382 bmse000933 1 8 1 6.7339 bmse000933 1 9 1 3.2295 bmse000933 1 10 1 3.2150 bmse000933 1 11 1 3.2006 bmse000933 1 12 1 2.8822 bmse000933 1 13 1 2.8677 bmse000933 1 14 1 2.8532 bmse000933 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 bmse000933 _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 bmse000933 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 bmse000933 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 2 2 bmse000933 2 3 bmse000933 2 4 bmse000933 2 5 bmse000933 2 6 bmse000933 2 7 bmse000933 2 8 bmse000933 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 1 145.173 bmse000933 2 2 1 143.929 bmse000933 2 3 1 127.816 bmse000933 2 4 1 119.080 bmse000933 2 5 1 115.921 bmse000933 2 6 1 115.640 bmse000933 2 7 1 40.170 bmse000933 2 8 1 32.245 bmse000933 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 1 145.173 1 1 1 1 C7 bmse000933 2 1 1 145.173 1 1 1 1 C8 bmse000933 2 2 1 143.929 1 1 1 1 C7 bmse000933 2 2 1 143.929 1 1 1 1 C8 bmse000933 2 3 1 127.816 1 1 1 1 C6 bmse000933 2 4 1 119.080 1 1 1 1 C1 bmse000933 2 5 1 115.921 1 1 1 1 C2 bmse000933 2 5 1 115.921 1 1 1 1 C5 bmse000933 2 6 1 115.640 1 1 1 1 C2 bmse000933 2 6 1 115.640 1 1 1 1 C5 bmse000933 2 7 1 40.170 1 1 1 1 C4 bmse000933 2 8 1 32.245 1 1 1 1 C3 bmse000933 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000933 2 2 bmse000933 2 3 bmse000933 2 4 bmse000933 2 5 bmse000933 2 6 bmse000933 2 7 bmse000933 2 8 bmse000933 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 7.38 Height bmse000933 2 2 7.43 Height bmse000933 2 3 9.30 Height bmse000933 2 4 14.34 Height bmse000933 2 5 14.21 Height bmse000933 2 6 15.00 Height bmse000933 2 7 13.04 Height bmse000933 2 8 13.85 Height bmse000933 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 1 147.0368 bmse000933 2 2 1 145.7951 bmse000933 2 3 1 131.9778 bmse000933 2 4 1 123.8758 bmse000933 2 5 1 119.3371 bmse000933 2 6 1 119.2369 bmse000933 2 7 1 43.3849 bmse000933 2 8 1 34.7759 bmse000933 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 bmse000933 _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 bmse000933 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 bmse000933 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 3 2 bmse000933 3 3 bmse000933 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 1 119.083 bmse000933 3 2 1 115.922 bmse000933 3 3 1 115.641 bmse000933 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 1 119.083 1 1 1 1 C1 bmse000933 3 2 1 115.922 1 1 1 1 C2 bmse000933 3 2 1 115.922 1 1 1 1 C5 bmse000933 3 3 1 115.641 1 1 1 1 C2 bmse000933 3 3 1 115.641 1 1 1 1 C5 bmse000933 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 bmse000933 _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 bmse000933 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 bmse000933 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 4 2 bmse000933 4 3 bmse000933 4 4 bmse000933 4 5 bmse000933 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 1 119.082 positive bmse000933 4 2 1 115.922 positive bmse000933 4 3 1 115.641 positive bmse000933 4 4 1 40.173 negative bmse000933 4 5 1 32.247 negative bmse000933 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 1 119.082 1 1 1 1 C1 bmse000933 4 2 1 115.922 1 1 1 1 C2 bmse000933 4 2 1 115.922 1 1 1 1 C5 bmse000933 4 3 1 115.641 1 1 1 1 C2 bmse000933 4 3 1 115.641 1 1 1 1 C5 bmse000933 4 4 1 40.173 1 1 1 1 C4 bmse000933 4 5 1 32.247 1 1 1 1 C3 bmse000933 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 bmse000933 _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 bmse000933 5 2 C 13 'Full C' 20819.9001010167 bmse000933 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 bmse000933 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 5 2 bmse000933 5 3 bmse000933 5 4 bmse000933 5 5 bmse000933 5 6 bmse000933 5 7 bmse000933 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 6.473 1JCH bmse000933 5 1 2 119.363 1JCH bmse000933 5 2 1 6.627 1JCH bmse000933 5 2 2 116.114 1JCH bmse000933 5 3 1 6.681 1JCH bmse000933 5 3 2 115.833 1JCH bmse000933 5 4 1 2.899 1JCH bmse000933 5 4 2 40.449 1JCH bmse000933 5 5 1 2.699 1JCH bmse000933 5 5 2 32.430 1JCH bmse000933 5 6 1 2.905 1JCH bmse000933 5 6 2 32.456 1JCH bmse000933 5 7 1 2.698 1JCH bmse000933 5 7 2 40.449 1JCH bmse000933 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 6.473 1 1 1 1 H12 bmse000933 5 1 2 119.363 1 1 1 1 C1 bmse000933 5 2 1 6.627 1 1 1 1 H18 bmse000933 5 2 2 116.114 1 1 1 1 C5 bmse000933 5 3 1 6.681 1 1 1 1 H13 bmse000933 5 3 2 115.833 1 1 1 1 C2 bmse000933 5 4 1 2.899 1 1 1 1 H16 bmse000933 5 4 1 2.899 1 1 1 1 H17 bmse000933 5 4 2 40.449 1 1 1 1 C4 bmse000933 5 5 1 2.699 1 1 1 1 H14 bmse000933 5 5 1 2.699 1 1 1 1 H15 bmse000933 5 5 2 32.430 1 1 1 1 C3 bmse000933 5 6 1 2.905 1 1 1 1 H16 bmse000933 5 6 1 2.905 1 1 1 1 H17 bmse000933 5 6 2 32.456 1 1 1 1 C3 bmse000933 5 7 1 2.698 1 1 1 1 H14 bmse000933 5 7 1 2.698 1 1 1 1 H15 bmse000933 5 7 2 40.449 1 1 1 1 C4 bmse000933 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000933 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 bmse000933 6 2 C 13 'Full C' 27916.7751765283 bmse000933 6 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 bmse000933 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 6 2 bmse000933 6 3 bmse000933 6 4 bmse000933 6 5 bmse000933 6 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 2.703 LR bmse000933 6 1 2 115.674 LR bmse000933 6 2 1 2.696 LR bmse000933 6 2 2 119.060 LR bmse000933 6 3 1 2.700 LR bmse000933 6 3 2 127.774 LR bmse000933 6 4 1 2.905 LR bmse000933 6 4 2 127.774 LR bmse000933 6 5 1 6.681 LR bmse000933 6 5 2 127.882 LR bmse000933 6 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 2.703 1 1 1 1 H14 bmse000933 6 1 1 2.703 1 1 1 1 H15 bmse000933 6 1 2 115.674 1 1 1 1 C2 bmse000933 6 2 1 2.696 1 1 1 1 H14 bmse000933 6 2 1 2.696 1 1 1 1 H15 bmse000933 6 2 2 119.060 1 1 1 1 C1 bmse000933 6 3 1 2.700 1 1 1 1 H14 bmse000933 6 3 1 2.700 1 1 1 1 H15 bmse000933 6 3 2 127.774 1 1 1 1 C6 bmse000933 6 4 1 2.905 1 1 1 1 H16 bmse000933 6 4 1 2.905 1 1 1 1 H17 bmse000933 6 4 2 127.774 1 1 1 1 C6 bmse000933 6 5 1 6.681 1 1 1 1 H13 bmse000933 6 5 2 127.882 1 1 1 1 C6 bmse000933 6 stop_ save_ save_spectral_peak_COSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_COSY _Spectral_peak_list.Entry_ID bmse000933 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,1H]-COSY' _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' 5154.63917525773 bmse000933 7 2 H 1 'Full H' 5154.63917525774 bmse000933 7 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 bmse000933 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000933 7 2 bmse000933 7 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 6.686 LR bmse000933 7 1 2 6.480 LR bmse000933 7 2 1 6.476 LR bmse000933 7 2 2 6.686 LR bmse000933 7 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 6.686 1 1 1 1 H13 bmse000933 7 1 2 6.480 1 1 1 1 H12 bmse000933 7 2 1 6.476 1 1 1 1 H12 bmse000933 7 2 2 6.686 1 1 1 1 H13 bmse000933 7 stop_ save_