data_bmse000958 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000958 _Entry.Title 3_methoxytyramine _Entry.Version_type update _Entry.Submission_date 2012-04-30 _Entry.Accession_date 2012-04-30 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-30 _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/BMSE000958 _Entry.BMRB_internal_directory_name 3_methoxytyramine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Entry_ID 1 Dan Bearden D. bmse000958 stop_ loop_ _Entry_src.ID _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000958 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-04-30 2012-04-30 original BMRB 'Original spectra from Birmingham' bmse000958 2 2012-09-13 2012-04-30 update BMRB 'Added PubChem SID 144080959 to database loop' bmse000958 3 2012-10-17 2012-04-30 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000958 4 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000958 5 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000958 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000958 _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. bmse000958 1 2 T. Barrett T. ? bmse000958 1 3 D. Benson D. A. bmse000958 1 4 S. Bryant S. H. bmse000958 1 5 K. Canese K. ? bmse000958 1 6 V. Chetvenin V. ? bmse000958 1 7 D. Church D. M. bmse000958 1 8 M. DiCuccio M. ? bmse000958 1 9 R. Edgar R. ? bmse000958 1 10 S. Federhen S. ? bmse000958 1 11 L. Geer L. Y. bmse000958 1 12 W. Helmberg W. ? bmse000958 1 13 Y. Kapustin Y. ? bmse000958 1 14 D. Kenton D. L. bmse000958 1 15 O. Khovayko O. ? bmse000958 1 16 D. Lipman D. J. bmse000958 1 17 T. Madden T. L. bmse000958 1 18 D. Maglott D. R. bmse000958 1 19 J. Ostell J. ? bmse000958 1 20 K. Pruitt K. D. bmse000958 1 21 G. Schuler G. D. bmse000958 1 22 L. Schriml L. M. bmse000958 1 23 E. Sequeira E. ? bmse000958 1 24 S. Sherry S. T. bmse000958 1 25 K. Sirotkin K. ? bmse000958 1 26 A. Souvorov A. ? bmse000958 1 27 G. Starchenko G. ? bmse000958 1 28 T. Suzek T. O. bmse000958 1 29 R. Tatusov R. ? bmse000958 1 30 T. Tatusova T. A. bmse000958 1 31 L. Bagner L. ? bmse000958 1 32 E. Yaschenko E. ? bmse000958 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000958 _Assembly.ID 1 _Assembly.Name 3-Methoxytyramine _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 3-Methoxytyramine 1 $3-Methoxytyramine yes native no no bmse000958 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Methoxytyramine _Entity.Sf_category entity _Entity.Sf_framecode 3-Methoxytyramine _Entity.Entry_ID bmse000958 _Entity.ID 1 _Entity.Name 3-Methoxytyramine _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 bmse000958 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 bmse000958 _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 $3-Methoxytyramine 'not applicable' bmse000958 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 bmse000958 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $3-Methoxytyramine 'chemical synthesis' bmse000958 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 bmse000958 _Chem_comp.ID 1 _Chem_comp.Name 3-Methoxytyramine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000929 _Chem_comp.InChI_code InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N O2' _Chem_comp.Formula_weight 167.20502 _Chem_comp.Formula_mono_iso_wt_nat 167.0946286667 _Chem_comp.Formula_mono_iso_wt_13C 176.1248222069 _Chem_comp.Formula_mono_iso_wt_15N 168.0916635599 _Chem_comp.Formula_mono_iso_wt_13C_15N 177.1218571001 _Chem_comp.Image_file_name bmse000958.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000958.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 3-Methoxytyramine synonym bmse000958 1 3-MT synonym bmse000958 1 '3-Methoxy-4-hydroxyphenylethyl amine' synonym bmse000958 1 4-(2-amino-ethyl)-2-methoxy-phenol synonym bmse000958 1 4-(2-Aminoethyl)-2-methoxyphenol synonym bmse000958 1 4-(2-aminoethyl)-2-methoxy-Phenol synonym bmse000958 1 '4-(2-Aminoethyl)-2-methoxyphenol hydrochloride' synonym bmse000958 1 'Phenol, 4-(2-aminoethyl)-2-methoxy-' synonym bmse000958 1 3-O-methyldopamine synonym bmse000958 1 '3-Methoxy-4-hydroxyphenethylamine hydrochloride' synonym bmse000958 1 'Tyramine, 3-methoxy-' synonym bmse000958 1 5-(2-aminoethyl)guaiacol synonym bmse000958 1 '3-Methoxytyramine hydrochloride' synonym bmse000958 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/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 INCHI na na bmse000958 1 InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 INCHI ALATIS 3.003 bmse000958 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)-2-methoxyphenol PUBCHEM_IUPAC_NAME bmse000958 1 4-(2-aminoethyl)-2-methoxy-phenol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000958 1 4-(2-aminoethyl)-2-methoxy-phenol PUBCHEM_IUPAC_OPENEYE_NAME bmse000958 1 4-(2-aminoethyl)-2-methoxyphenol PUBCHEM_IUPAC_CAS_NAME bmse000958 1 4-(2-azanylethyl)-2-methoxy-phenol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000958 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C(C=CC(=C1)CCN)O bmse000958 1 isomeric COC1=C(C=CC(=C1)CCN)O bmse000958 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 O12 O 4.2690 2.3100 1 bmse000958 1 O11 O 2.5369 1.3100 2 bmse000958 1 N10 N 6.8671 -2.1900 3 bmse000958 1 C4 C 6.0010 -0.6900 4 bmse000958 1 C7 C 5.1350 -0.1900 5 bmse000958 1 C5 C 6.0010 -1.6900 6 bmse000958 1 C6 C 5.1350 0.8100 7 bmse000958 1 C2 C 4.2690 -0.6900 8 bmse000958 1 C9 C 4.2690 1.3100 9 bmse000958 1 C8 C 3.4030 0.8100 10 bmse000958 1 C3 C 3.4030 -0.1900 11 bmse000958 1 C1 C 5.1350 2.8100 12 bmse000958 1 H18 H 6.6116 -0.7977 13 bmse000958 1 H19 H 6.2131 -0.1074 14 bmse000958 1 H20 H 5.3905 -1.5823 15 bmse000958 1 H21 H 5.7890 -2.2726 16 bmse000958 1 H22 H 5.6720 1.1200 17 bmse000958 1 H16 H 4.2690 -1.3100 18 bmse000958 1 H17 H 2.8660 -0.5000 19 bmse000958 1 H23 H 6.8671 -2.8100 20 bmse000958 1 H24 H 7.4040 -1.8800 21 bmse000958 1 H25 H 2.0000 1.0000 22 bmse000958 1 H15 H 5.4450 2.2731 23 bmse000958 1 H14 H 5.6720 3.1200 24 bmse000958 1 H13 H 4.8250 3.3469 25 bmse000958 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O12 O1 BMRB bmse000958 1 O11 O2 BMRB bmse000958 1 N10 N3 BMRB bmse000958 1 C4 C4 BMRB bmse000958 1 C7 C5 BMRB bmse000958 1 C5 C6 BMRB bmse000958 1 C6 C7 BMRB bmse000958 1 C2 C8 BMRB bmse000958 1 C9 C9 BMRB bmse000958 1 C8 C10 BMRB bmse000958 1 C3 C11 BMRB bmse000958 1 C1 C12 BMRB bmse000958 1 H18 H13 BMRB bmse000958 1 H19 H14 BMRB bmse000958 1 H20 H15 BMRB bmse000958 1 H21 H16 BMRB bmse000958 1 H22 H17 BMRB bmse000958 1 H16 H18 BMRB bmse000958 1 H17 H19 BMRB bmse000958 1 H23 H20 BMRB bmse000958 1 H24 H21 BMRB bmse000958 1 H25 H22 BMRB bmse000958 1 H15 H23 BMRB bmse000958 1 H14 H24 BMRB bmse000958 1 H13 H25 BMRB bmse000958 1 O12 O12 ALATIS bmse000958 1 O11 O11 ALATIS bmse000958 1 N10 N10 ALATIS bmse000958 1 C4 C4 ALATIS bmse000958 1 C7 C7 ALATIS bmse000958 1 C5 C5 ALATIS bmse000958 1 C6 C6 ALATIS bmse000958 1 C2 C2 ALATIS bmse000958 1 C9 C9 ALATIS bmse000958 1 C8 C8 ALATIS bmse000958 1 C3 C3 ALATIS bmse000958 1 C1 C1 ALATIS bmse000958 1 H18 H18 ALATIS bmse000958 1 H19 H19 ALATIS bmse000958 1 H20 H20 ALATIS bmse000958 1 H21 H21 ALATIS bmse000958 1 H22 H22 ALATIS bmse000958 1 H16 H16 ALATIS bmse000958 1 H17 H17 ALATIS bmse000958 1 H23 H23 ALATIS bmse000958 1 H24 H24 ALATIS bmse000958 1 H25 H25 ALATIS bmse000958 1 H15 H15 ALATIS bmse000958 1 H14 H14 ALATIS bmse000958 1 H13 H13 ALATIS bmse000958 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 O12 C9 bmse000958 1 2 covalent SING O12 C1 bmse000958 1 3 covalent SING O11 C8 bmse000958 1 4 covalent SING O11 H25 bmse000958 1 5 covalent SING N10 C5 bmse000958 1 6 covalent SING N10 H23 bmse000958 1 7 covalent SING N10 H24 bmse000958 1 8 covalent SING C4 C7 bmse000958 1 9 covalent SING C4 C5 bmse000958 1 10 covalent SING C4 H18 bmse000958 1 11 covalent SING C4 H19 bmse000958 1 12 covalent DOUB C7 C6 bmse000958 1 13 covalent SING C7 C2 bmse000958 1 14 covalent SING C5 H20 bmse000958 1 15 covalent SING C5 H21 bmse000958 1 16 covalent SING C6 C9 bmse000958 1 17 covalent SING C6 H22 bmse000958 1 18 covalent DOUB C2 C3 bmse000958 1 19 covalent SING C2 H16 bmse000958 1 20 covalent DOUB C9 C8 bmse000958 1 21 covalent SING C8 C3 bmse000958 1 22 covalent SING C3 H17 bmse000958 1 23 covalent SING C1 H15 bmse000958 1 24 covalent SING C1 H14 bmse000958 1 25 covalent SING C1 H13 bmse000958 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 144080959 sid 3-Methoxytyramine 'matching entry' bmse000958 1 yes PubChem 1669 cid 3-Methoxytyramine 'matching entry' bmse000958 1 yes CAS 1477-68-5 ? 3-Methoxytyramine 'matching entry' bmse000958 1 yes 'MDL number' MFCD00012902 ? 3-Methoxytyramine 'matching entry' bmse000958 1 yes 'Beilstein Registry Number' 3631283 ? 3-Methoxytyramine 'matching entry' bmse000958 1 yes 'EC Number' 216-035-1 ? 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 7912 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 103760871 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 29220872 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 24277898 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 10324234 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 92298097 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no PubChem 126522958 sid 3-Methoxytyramine 'matching entry' bmse000958 1 no 'CAS Registry' 554-52-9 'registry number' 3-Methoxytyramine 'matching entry' bmse000958 1 no Sigma-Aldrich M4251_SIGMA ? 3-Methoxytyramine 'matching entry' bmse000958 1 no 811 HMDB00022 ? 3-Methoxytyramine 'matching entry' bmse000958 1 no ChemSpider 1606 ? 3-Methoxytyramine 'matching entry' bmse000958 1 no KEGG C05587 'compound ID' 3-Methoxytyramine 'matching entry' bmse000958 1 no ChEMBL CHEMBL1160785 ? 3-Methoxytyramine 'matching entry' bmse000958 1 no NIST 1951564060 ? 3-Methoxytyramine 'matching entry' bmse000958 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 bmse000958 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000958 _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 3-Methoxytyramine 'natural abundance' 1 $3-Methoxytyramine Solute 20 mM sigma '3-Methoxytyramine hydrochloride' bmse000958 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000958 1 3 'sodium phosphate' ? ? ? Buffer 200 mM ? ? bmse000958 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000958 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000958 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 bmse000958 _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 bmse000958 1 temperature 298 K bmse000958 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000958 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000958 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000958 1 Processing bmse000958 1 'Data analysis' bmse000958 1 'Peak picking' bmse000958 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_700 _NMR_spectrometer.Entry_ID bmse000958 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Field_strength 700 save_ save_TCI_cryoprobe _NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe _NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe _NMR_spectrometer_probe.Entry_ID bmse000958 _NMR_spectrometer_probe.ID 1 _NMR_spectrometer_probe.Details 'single z-axis gradient' _NMR_spectrometer_probe.Manufacturer Bruker _NMR_spectrometer_probe.Model 'TCI CryoProbe' _NMR_spectrometer_probe.Diameter 5 loop_ _NMR_probe.Type _NMR_probe.Entry_ID _NMR_probe.NMR_spectrometer_probe_ID Cryoprobe bmse000958 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000958 _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 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000958 1 2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000958 1 3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000958 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_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000958 1 1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000958 1 1 01.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000958 1 2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000958 1 2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000958 1 2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000958 1 3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000958 1 3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000958 1 3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000958 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 bmse000958 _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 bmse000958 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000958 1 stop_ save_