data_bmse000988 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000988 _Entry.Title harmalol _Entry.Version_type update _Entry.Submission_date 2012-08-27 _Entry.Accession_date 2012-08-27 _Entry.Last_release_date 2012-12-07 _Entry.Original_release_date 2012-08-28 _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/BMSE000988 _Entry.BMRB_internal_directory_name harmalol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000988 2 Mark Anderson E. bmse000988 3 John Markley L. bmse000988 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 bmse000988 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000988 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000988 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 bmse000988 '1H chemical shifts' 12 bmse000988 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 . . 2012-08-28 2012-08-27 original BMRB 'Original spectra from MMC' bmse000988 2 . . 2012-09-13 2012-08-27 update BMRB 'Added PubChem SID 144080989 to database loop' bmse000988 3 . . 2012-10-17 2012-08-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000988 4 . . 2012-12-07 2012-08-27 update BMRB 'removed existing spectral peaks' bmse000988 5 . . 2012-12-07 2012-08-27 update BMRB 'Updating assignments with fixed assignment file' bmse000988 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000988 7 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000988 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000988 _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. bmse000988 1 2 T. Barrett T. ? bmse000988 1 3 D. Benson D. A. bmse000988 1 4 S. Bryant S. H. bmse000988 1 5 K. Canese K. ? bmse000988 1 6 V. Chetvenin V. ? bmse000988 1 7 D. Church D. M. bmse000988 1 8 M. DiCuccio M. ? bmse000988 1 9 R. Edgar R. ? bmse000988 1 10 S. Federhen S. ? bmse000988 1 11 L. Geer L. Y. bmse000988 1 12 W. Helmberg W. ? bmse000988 1 13 Y. Kapustin Y. ? bmse000988 1 14 D. Kenton D. L. bmse000988 1 15 O. Khovayko O. ? bmse000988 1 16 D. Lipman D. J. bmse000988 1 17 T. Madden T. L. bmse000988 1 18 D. Maglott D. R. bmse000988 1 19 J. Ostell J. ? bmse000988 1 20 K. Pruitt K. D. bmse000988 1 21 G. Schuler G. D. bmse000988 1 22 L. Schriml L. M. bmse000988 1 23 E. Sequeira E. ? bmse000988 1 24 S. Sherry S. T. bmse000988 1 25 K. Sirotkin K. ? bmse000988 1 26 A. Souvorov A. ? bmse000988 1 27 G. Starchenko G. ? bmse000988 1 28 T. Suzek T. O. bmse000988 1 29 R. Tatusov R. ? bmse000988 1 30 T. Tatusova T. A. bmse000988 1 31 L. Bagner L. ? bmse000988 1 32 E. Yaschenko E. ? bmse000988 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000988 _Assembly.ID 1 _Assembly.Name Harmalol _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 Harmalol 1 $Harmalol yes native no no bmse000988 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Harmalol _Entity.Sf_category entity _Entity.Sf_framecode Harmalol _Entity.Entry_ID bmse000988 _Entity.ID 1 _Entity.Name Harmalol _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 bmse000988 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 bmse000988 _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 $Harmalol 'not applicable' bmse000988 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 bmse000988 _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 $Harmalol 'chemical synthesis' bmse000988 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000988 _Chem_comp.ID 1 _Chem_comp.Name Harmalol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000988 _Chem_comp.InChI_code InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H12 N2 O' _Chem_comp.Formula_weight 200.23648 _Chem_comp.Formula_mono_iso_wt_nat 200.0949630177 _Chem_comp.Formula_mono_iso_wt_13C 212.1352210713 _Chem_comp.Formula_mono_iso_wt_15N 202.0890328041 _Chem_comp.Formula_mono_iso_wt_13C_15N 214.1292908577 _Chem_comp.Image_file_name bmse000988.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000988.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID harmalol synonym bmse000988 1 Harmidol synonym bmse000988 1 'Harmalol hydrochloride dihydrate' synonym bmse000988 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 ; INCHI na na bmse000988 1 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 INCHI ALATIS 3.003 bmse000988 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_NAME bmse000988 1 1-methyl-2,3,4,9-tetrahydro-$b-carbolin-7-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000988 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000988 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_CAS_NAME bmse000988 1 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000988 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 bmse000988 1 isomeric CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1 bmse000988 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 O15 O 2.0000 -0.0608 1 bmse000988 1 N14 N 5.5047 0.8518 2 bmse000988 1 N13 N 8.0321 -0.2724 3 bmse000988 1 C10 C 6.0047 -0.6871 4 bmse000988 1 C4 C 6.6897 -1.4718 5 bmse000988 1 C12 C 6.3137 0.2640 6 bmse000988 1 C9 C 5.0047 -0.6871 7 bmse000988 1 C5 C 7.7102 -1.2631 8 bmse000988 1 C7 C 7.3291 0.4963 9 bmse000988 1 C11 C 4.6957 0.2640 10 bmse000988 1 C3 C 4.3197 -1.4718 11 bmse000988 1 C6 C 3.6803 0.4963 12 bmse000988 1 C1 C 7.6271 1.4508 13 bmse000988 1 C2 C 3.2992 -1.2631 14 bmse000988 1 C8 C 2.9773 -0.2724 15 bmse000988 1 H21 H 6.1597 -1.7936 16 bmse000988 1 H22 H 6.9160 -2.0490 17 bmse000988 1 H23 H 7.7286 -1.8828 18 bmse000988 1 H24 H 8.3239 -1.3510 19 bmse000988 1 H27 H 5.5047 1.4718 20 bmse000988 1 H26 H 8.6380 -0.1412 21 bmse000988 1 H20 H 4.5181 -2.0592 22 bmse000988 1 H25 H 3.4955 1.0881 23 bmse000988 1 H16 H 8.2190 1.2661 24 bmse000988 1 H17 H 7.8119 2.0426 25 bmse000988 1 H18 H 7.0353 1.6356 26 bmse000988 1 H19 H 2.8861 -1.7254 27 bmse000988 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000988 1 N14 N2 BMRB bmse000988 1 N13 N3 BMRB bmse000988 1 C10 C4 BMRB bmse000988 1 C4 C5 BMRB bmse000988 1 C12 C6 BMRB bmse000988 1 C9 C7 BMRB bmse000988 1 C5 C8 BMRB bmse000988 1 C7 C9 BMRB bmse000988 1 C11 C10 BMRB bmse000988 1 C3 C11 BMRB bmse000988 1 C6 C12 BMRB bmse000988 1 C1 C13 BMRB bmse000988 1 C2 C14 BMRB bmse000988 1 C8 C15 BMRB bmse000988 1 H21 H16 BMRB bmse000988 1 H22 H17 BMRB bmse000988 1 H23 H18 BMRB bmse000988 1 H24 H19 BMRB bmse000988 1 H27 H20 BMRB bmse000988 1 H26 H21 BMRB bmse000988 1 H20 H22 BMRB bmse000988 1 H25 H23 BMRB bmse000988 1 H16 H24 BMRB bmse000988 1 H17 H25 BMRB bmse000988 1 H18 H26 BMRB bmse000988 1 H19 H27 BMRB bmse000988 1 O15 O15 ALATIS bmse000988 1 N14 N14 ALATIS bmse000988 1 N13 N13 ALATIS bmse000988 1 C10 C10 ALATIS bmse000988 1 C4 C4 ALATIS bmse000988 1 C12 C12 ALATIS bmse000988 1 C9 C9 ALATIS bmse000988 1 C5 C5 ALATIS bmse000988 1 C7 C7 ALATIS bmse000988 1 C11 C11 ALATIS bmse000988 1 C3 C3 ALATIS bmse000988 1 C6 C6 ALATIS bmse000988 1 C1 C1 ALATIS bmse000988 1 C2 C2 ALATIS bmse000988 1 C8 C8 ALATIS bmse000988 1 H21 H21 ALATIS bmse000988 1 H22 H22 ALATIS bmse000988 1 H23 H23 ALATIS bmse000988 1 H24 H24 ALATIS bmse000988 1 H27 H27 ALATIS bmse000988 1 H26 H26 ALATIS bmse000988 1 H20 H20 ALATIS bmse000988 1 H25 H25 ALATIS bmse000988 1 H16 H16 ALATIS bmse000988 1 H17 H17 ALATIS bmse000988 1 H18 H18 ALATIS bmse000988 1 H19 H19 ALATIS bmse000988 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 DOUB O15 C8 bmse000988 1 2 covalent SING N14 C12 bmse000988 1 3 covalent SING N14 C11 bmse000988 1 4 covalent SING N14 H27 bmse000988 1 5 covalent SING N13 C5 bmse000988 1 6 covalent SING N13 C7 bmse000988 1 7 covalent SING N13 H26 bmse000988 1 8 covalent SING C10 C4 bmse000988 1 9 covalent SING C10 C12 bmse000988 1 10 covalent DOUB C10 C9 bmse000988 1 11 covalent SING C4 C5 bmse000988 1 12 covalent SING C4 H21 bmse000988 1 13 covalent SING C4 H22 bmse000988 1 14 covalent DOUB C12 C7 bmse000988 1 15 covalent SING C9 C11 bmse000988 1 16 covalent SING C9 C3 bmse000988 1 17 covalent SING C5 H23 bmse000988 1 18 covalent SING C5 H24 bmse000988 1 19 covalent SING C7 C1 bmse000988 1 20 covalent DOUB C11 C6 bmse000988 1 21 covalent DOUB C3 C2 bmse000988 1 22 covalent SING C3 H20 bmse000988 1 23 covalent SING C6 C8 bmse000988 1 24 covalent SING C6 H25 bmse000988 1 25 covalent SING C1 H16 bmse000988 1 26 covalent SING C1 H17 bmse000988 1 27 covalent SING C1 H18 bmse000988 1 28 covalent SING C2 C8 bmse000988 1 29 covalent SING C2 H19 bmse000988 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 144080989 sid Harmalol 'matching entry' bmse000988 1 yes PubChem 5353656 cid Harmalol 'matching entry' bmse000988 1 yes CAS 6028-00-8 ? Harmalol 'matching entry' bmse000988 1 yes MMCD cq_03718 ? Harmalol 'matching entry' bmse000988 1 yes 'MDL number' MFCD00150053 ? Harmalol 'matching entry' bmse000988 1 yes 'EC Number' 227-898-9 ? Harmalol 'matching entry' bmse000988 1 no PubChem 8767 sid Harmalol 'matching entry' bmse000988 1 no PubChem 39379701 sid Harmalol 'matching entry' bmse000988 1 no PubChem 57389470 sid Harmalol 'matching entry' bmse000988 1 no PubChem 24895441 sid Harmalol 'matching entry' bmse000988 1 no 'CAS Registry' 525-57-5 'registry number' Harmalol 'matching entry' bmse000988 1 no Sigma-Aldrich H125_ALDRICH ? Harmalol 'matching entry' bmse000988 1 no ChemSpider 4510170 ? Harmalol 'matching entry' bmse000988 1 no KEGG C06537 'compound ID' Harmalol 'matching entry' bmse000988 1 no BioCyc CPD-9938 ? Harmalol 'matching entry' bmse000988 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 bmse000988 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000988 _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 Harmalol 'natural abundance' 1 $Harmalol Solute 100 mM aldrich bmse000988 1 2 DMSO ? ? ? Solvent 100 % ? bmse000988 1 3 TMS ? ? ? Reference 0.05 mM ? bmse000988 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 bmse000988 _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 bmse000988 1 temperature 298 K bmse000988 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000988 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000988 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000988 1 Processing bmse000988 1 'Data analysis' bmse000988 1 'Peak picking' bmse000988 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 bmse000988 _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 bmse000988 _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 bmse000988 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000988 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' bmse000988 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000988 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000988 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000988 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000988 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000988 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000988 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000988 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000988 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000988 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000988 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000988 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000988 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000988 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000988 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000988 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000988 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000988 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000988 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000988 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000988 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000988 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 bmse000988 _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 bmse000988 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000988 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 bmse000988 _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 bmse000988 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000988 1 3 '1D 13C' 1 $sample_1 bmse000988 1 4 '1D DEPT90' 1 $sample_1 bmse000988 1 5 '1D DEPT135' 1 $sample_1 bmse000988 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000988 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000988 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000988 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000988 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000988 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 bmse000988 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 C10 C 13 159.078 4 C4 bmse000988 1 2 1 1 1 C10 C 13 142.897 4 C4 bmse000988 1 3 1 1 1 C10 C 13 125.092 4 C4 bmse000988 1 4 1 1 1 C10 C 13 124.650 4 C4 bmse000988 1 5 1 1 1 C10 C 13 117.973 4 C4 bmse000988 1 6 1 1 1 C4 C 13 18.857 1 C5 bmse000988 1 7 1 1 1 C12 C 13 159.078 4 C6 bmse000988 1 8 1 1 1 C12 C 13 142.897 4 C6 bmse000988 1 9 1 1 1 C12 C 13 125.092 4 C6 bmse000988 1 10 1 1 1 C12 C 13 124.650 4 C6 bmse000988 1 11 1 1 1 C12 C 13 117.973 4 C6 bmse000988 1 12 1 1 1 C9 C 13 159.078 4 C7 bmse000988 1 13 1 1 1 C9 C 13 142.897 4 C7 bmse000988 1 14 1 1 1 C9 C 13 125.092 4 C7 bmse000988 1 15 1 1 1 C9 C 13 124.650 4 C7 bmse000988 1 16 1 1 1 C9 C 13 117.973 4 C7 bmse000988 1 17 1 1 1 C5 C 13 41.287 1 C8 bmse000988 1 18 1 1 1 C7 C 13 159.078 4 C9 bmse000988 1 19 1 1 1 C7 C 13 142.897 4 C9 bmse000988 1 20 1 1 1 C7 C 13 125.092 4 C9 bmse000988 1 21 1 1 1 C7 C 13 124.650 4 C9 bmse000988 1 22 1 1 1 C7 C 13 117.973 4 C9 bmse000988 1 23 1 1 1 C11 C 13 159.078 4 C10 bmse000988 1 24 1 1 1 C11 C 13 142.897 4 C10 bmse000988 1 25 1 1 1 C11 C 13 125.092 4 C10 bmse000988 1 26 1 1 1 C11 C 13 124.650 4 C10 bmse000988 1 27 1 1 1 C11 C 13 117.973 4 C10 bmse000988 1 28 1 1 1 C3 C 13 122.947 4 C11 bmse000988 1 29 1 1 1 C3 C 13 114.162 4 C11 bmse000988 1 30 1 1 1 C6 C 13 95.988 1 C12 bmse000988 1 31 1 1 1 C1 C 13 18.176 1 C13 bmse000988 1 32 1 1 1 C2 C 13 122.947 4 C14 bmse000988 1 33 1 1 1 C2 C 13 114.162 4 C14 bmse000988 1 34 1 1 1 C8 C 13 164.427 1 C15 bmse000988 1 35 1 1 1 H21 H 1 3.127 1 H16 bmse000988 1 36 1 1 1 H22 H 1 3.127 1 H17 bmse000988 1 37 1 1 1 H23 H 1 3.813 1 H18 bmse000988 1 38 1 1 1 H24 H 1 3.813 1 H19 bmse000988 1 39 1 1 1 H20 H 1 7.582 4 H22 bmse000988 1 40 1 1 1 H20 H 1 6.763 4 H22 bmse000988 1 41 1 1 1 H25 H 1 6.868 1 H23 bmse000988 1 42 1 1 1 H16 H 1 2.667 1 H24 bmse000988 1 43 1 1 1 H17 H 1 2.667 1 H25 bmse000988 1 44 1 1 1 H18 H 1 2.667 1 H26 bmse000988 1 45 1 1 1 H19 H 1 7.582 4 H27 bmse000988 1 46 1 1 1 H19 H 1 6.763 4 H27 bmse000988 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 bmse000988 _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 bmse000988 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 bmse000988 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000988 1 2 bmse000988 1 3 bmse000988 1 4 bmse000988 1 5 bmse000988 1 6 bmse000988 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 bmse000988 1 2 1 0.5 integration bmse000988 1 3 1 0.5 integration bmse000988 1 4 2 0.5 integration bmse000988 1 5 2 0.5 integration bmse000988 1 6 3 0.5 integration bmse000988 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.582 d bmse000988 1 2 1 6.868 d bmse000988 1 3 1 6.763 dd bmse000988 1 4 1 3.813 t bmse000988 1 5 1 3.127 t bmse000988 1 6 1 2.667 s bmse000988 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.582 1 1 1 1 H20 bmse000988 1 1 1 7.582 1 1 1 1 H19 bmse000988 1 2 1 6.868 1 1 1 1 H25 bmse000988 1 3 1 6.763 1 1 1 1 H20 bmse000988 1 3 1 6.763 1 1 1 1 H19 bmse000988 1 4 1 3.813 1 1 1 1 H23 bmse000988 1 4 1 3.813 1 1 1 1 H24 bmse000988 1 5 1 3.127 1 1 1 1 H21 bmse000988 1 5 1 3.127 1 1 1 1 H22 bmse000988 1 6 1 2.667 1 1 1 1 H16 bmse000988 1 6 1 2.667 1 1 1 1 H17 bmse000988 1 6 1 2.667 1 1 1 1 H18 bmse000988 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 bmse000988 _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 bmse000988 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 bmse000988 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000988 2 2 bmse000988 2 3 bmse000988 2 4 bmse000988 2 5 bmse000988 2 6 bmse000988 2 7 bmse000988 2 8 bmse000988 2 9 bmse000988 2 10 bmse000988 2 11 bmse000988 2 12 bmse000988 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 1 164.427 bmse000988 2 2 1 159.078 bmse000988 2 3 1 142.897 bmse000988 2 4 1 125.092 bmse000988 2 5 1 124.650 bmse000988 2 6 1 122.947 bmse000988 2 7 1 117.973 bmse000988 2 8 1 114.162 bmse000988 2 9 1 95.988 bmse000988 2 10 1 41.287 bmse000988 2 11 1 18.857 bmse000988 2 12 1 18.176 bmse000988 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 1 164.427 1 1 1 1 C8 bmse000988 2 2 1 159.078 1 1 1 1 C11 bmse000988 2 2 1 159.078 1 1 1 1 C10 bmse000988 2 2 1 159.078 1 1 1 1 C12 bmse000988 2 2 1 159.078 1 1 1 1 C9 bmse000988 2 2 1 159.078 1 1 1 1 C7 bmse000988 2 3 1 142.897 1 1 1 1 C11 bmse000988 2 3 1 142.897 1 1 1 1 C10 bmse000988 2 3 1 142.897 1 1 1 1 C12 bmse000988 2 3 1 142.897 1 1 1 1 C9 bmse000988 2 3 1 142.897 1 1 1 1 C7 bmse000988 2 4 1 125.092 1 1 1 1 C11 bmse000988 2 4 1 125.092 1 1 1 1 C10 bmse000988 2 4 1 125.092 1 1 1 1 C12 bmse000988 2 4 1 125.092 1 1 1 1 C9 bmse000988 2 4 1 125.092 1 1 1 1 C7 bmse000988 2 5 1 124.650 1 1 1 1 C11 bmse000988 2 5 1 124.650 1 1 1 1 C10 bmse000988 2 5 1 124.650 1 1 1 1 C12 bmse000988 2 5 1 124.650 1 1 1 1 C9 bmse000988 2 5 1 124.650 1 1 1 1 C7 bmse000988 2 6 1 122.947 1 1 1 1 C3 bmse000988 2 6 1 122.947 1 1 1 1 C2 bmse000988 2 7 1 117.973 1 1 1 1 C11 bmse000988 2 7 1 117.973 1 1 1 1 C10 bmse000988 2 7 1 117.973 1 1 1 1 C12 bmse000988 2 7 1 117.973 1 1 1 1 C9 bmse000988 2 7 1 117.973 1 1 1 1 C7 bmse000988 2 8 1 114.162 1 1 1 1 C3 bmse000988 2 8 1 114.162 1 1 1 1 C2 bmse000988 2 9 1 95.988 1 1 1 1 C6 bmse000988 2 10 1 41.287 1 1 1 1 C5 bmse000988 2 11 1 18.857 1 1 1 1 C4 bmse000988 2 12 1 18.176 1 1 1 1 C1 bmse000988 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 bmse000988 _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 bmse000988 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 bmse000988 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000988 3 2 bmse000988 3 3 bmse000988 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 1 122.949 bmse000988 3 2 1 114.163 bmse000988 3 3 1 95.988 bmse000988 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 1 122.949 1 1 1 1 C3 bmse000988 3 1 1 122.949 1 1 1 1 C2 bmse000988 3 2 1 114.163 1 1 1 1 C3 bmse000988 3 2 1 114.163 1 1 1 1 C2 bmse000988 3 3 1 95.988 1 1 1 1 C6 bmse000988 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 bmse000988 _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 bmse000988 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 bmse000988 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000988 4 2 bmse000988 4 3 bmse000988 4 4 bmse000988 4 5 bmse000988 4 6 bmse000988 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 1 122.950 positive bmse000988 4 2 1 114.163 positive bmse000988 4 3 1 95.988 positive bmse000988 4 4 1 41.289 negative bmse000988 4 5 1 18.858 negative bmse000988 4 6 1 18.180 positive bmse000988 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 1 122.950 1 1 1 1 C3 bmse000988 4 1 1 122.950 1 1 1 1 C2 bmse000988 4 2 1 114.163 1 1 1 1 C3 bmse000988 4 2 1 114.163 1 1 1 1 C2 bmse000988 4 3 1 95.988 1 1 1 1 C6 bmse000988 4 4 1 41.289 1 1 1 1 C5 bmse000988 4 5 1 18.858 1 1 1 1 C4 bmse000988 4 6 1 18.180 1 1 1 1 C1 bmse000988 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 bmse000988 _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 bmse000988 5 2 C 13 'Full C' 20819.9001010167 bmse000988 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 bmse000988 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000988 5 2 bmse000988 5 3 bmse000988 5 4 bmse000988 5 5 bmse000988 5 6 bmse000988 5 7 bmse000988 5 8 bmse000988 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 7.580 1JCH bmse000988 5 1 2 122.874 1JCH bmse000988 5 2 1 6.764 1JCH bmse000988 5 2 2 114.097 1JCH bmse000988 5 3 1 6.866 1JCH bmse000988 5 3 2 95.980 1JCH bmse000988 5 4 1 3.811 1JCH bmse000988 5 4 2 41.232 1JCH bmse000988 5 5 1 3.125 1JCH bmse000988 5 5 2 18.799 1JCH bmse000988 5 6 1 2.667 1JCH bmse000988 5 6 2 18.155 1JCH bmse000988 5 7 1 3.127 LR bmse000988 5 7 2 41.226 LR bmse000988 5 8 1 3.802 LR bmse000988 5 8 2 18.847 LR bmse000988 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 7.580 1 1 1 1 H20 bmse000988 5 1 1 7.580 1 1 1 1 H19 bmse000988 5 1 2 122.874 1 1 1 1 C3 bmse000988 5 1 2 122.874 1 1 1 1 C2 bmse000988 5 2 1 6.764 1 1 1 1 H20 bmse000988 5 2 1 6.764 1 1 1 1 H19 bmse000988 5 2 2 114.097 1 1 1 1 C3 bmse000988 5 2 2 114.097 1 1 1 1 C2 bmse000988 5 3 1 6.866 1 1 1 1 H25 bmse000988 5 3 2 95.980 1 1 1 1 C6 bmse000988 5 4 1 3.811 1 1 1 1 H23 bmse000988 5 4 1 3.811 1 1 1 1 H24 bmse000988 5 4 2 41.232 1 1 1 1 C5 bmse000988 5 5 1 3.125 1 1 1 1 H21 bmse000988 5 5 1 3.125 1 1 1 1 H22 bmse000988 5 5 2 18.799 1 1 1 1 C4 bmse000988 5 6 1 2.667 1 1 1 1 H16 bmse000988 5 6 1 2.667 1 1 1 1 H17 bmse000988 5 6 1 2.667 1 1 1 1 H18 bmse000988 5 6 2 18.155 1 1 1 1 C1 bmse000988 5 7 1 3.127 1 1 1 1 H21 bmse000988 5 7 1 3.127 1 1 1 1 H22 bmse000988 5 7 2 41.226 1 1 1 1 C5 bmse000988 5 8 1 3.802 1 1 1 1 H23 bmse000988 5 8 1 3.802 1 1 1 1 H24 bmse000988 5 8 2 18.847 1 1 1 1 C4 bmse000988 5 stop_ save_