data_bmse000775 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000775 _Entry.Title 3_methoxybenzamide _Entry.Version_type update _Entry.Submission_date 2010-09-15 _Entry.Accession_date 2010-09-15 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000775 _Entry.BMRB_internal_directory_name 3_methoxybenzamide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000775 2 Mark Anderson E. bmse000775 3 John Markley L. bmse000775 4 Ravi Rapolu ? bmse000775 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000775 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000775 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 9 bmse000775 '1H chemical shifts' 7 bmse000775 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 . . 2010-09-15 2010-09-15 original BMRB 'Original spectra from MMC' bmse000775 2 . . 2010-10-08 2010-09-15 update BMRB 'Removed empty loops for database compliance' bmse000775 3 . . 2010-10-12 2010-09-15 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000775 4 . . 2010-11-16 2010-09-15 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000775 5 . . 2010-11-30 2010-09-15 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000775 6 . . 2010-12-08 2010-09-15 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000775 7 . . 2011-01-31 2010-09-15 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000775 8 . . 2011-04-04 2010-09-15 update BMRB 'Added Provenance tag to chem_comp' bmse000775 9 . . 2011-09-09 2010-09-15 update BMRB 'Brought up to date with latest Dictionary' bmse000775 10 . . 2011-12-14 2010-09-15 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000775 11 . . 2011-12-16 2010-09-15 update BMRB 'Standardized solvent' bmse000775 12 . . 2012-07-24 2010-09-15 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000775 13 . . 2012-09-13 2010-09-15 update BMRB 'Added PubChem SID 111677900 to database loop' bmse000775 14 . . 2012-10-17 2010-09-15 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000775 15 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000775 16 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000775 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000775 _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. bmse000775 1 2 T. Barrett T. ? bmse000775 1 3 D. Benson D. A. bmse000775 1 4 S. Bryant S. H. bmse000775 1 5 K. Canese K. ? bmse000775 1 6 V. Chetvenin V. ? bmse000775 1 7 D. Church D. M. bmse000775 1 8 M. DiCuccio M. ? bmse000775 1 9 R. Edgar R. ? bmse000775 1 10 S. Federhen S. ? bmse000775 1 11 L. Geer L. Y. bmse000775 1 12 W. Helmberg W. ? bmse000775 1 13 Y. Kapustin Y. ? bmse000775 1 14 D. Kenton D. L. bmse000775 1 15 O. Khovayko O. ? bmse000775 1 16 D. Lipman D. J. bmse000775 1 17 T. Madden T. L. bmse000775 1 18 D. Maglott D. R. bmse000775 1 19 J. Ostell J. ? bmse000775 1 20 K. Pruitt K. D. bmse000775 1 21 G. Schuler G. D. bmse000775 1 22 L. Schriml L. M. bmse000775 1 23 E. Sequeira E. ? bmse000775 1 24 S. Sherry S. T. bmse000775 1 25 K. Sirotkin K. ? bmse000775 1 26 A. Souvorov A. ? bmse000775 1 27 G. Starchenko G. ? bmse000775 1 28 T. Suzek T. O. bmse000775 1 29 R. Tatusov R. ? bmse000775 1 30 T. Tatusova T. A. bmse000775 1 31 L. Bagner L. ? bmse000775 1 32 E. Yaschenko E. ? bmse000775 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000775 _Assembly.ID 1 _Assembly.Name 3-Methoxybenzamide _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-Methoxybenzamide 1 $3-Methoxybenzamide yes native no no bmse000775 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-Methoxybenzamide _Entity.Sf_category entity _Entity.Sf_framecode 3-Methoxybenzamide _Entity.Entry_ID bmse000775 _Entity.ID 1 _Entity.Name 3-Methoxybenzamide _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 bmse000775 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 bmse000775 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $3-Methoxybenzamide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000775 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 bmse000775 _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-Methoxybenzamide 'chemical synthesis' bmse000775 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 bmse000775 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-Methoxybenzamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000775 _Chem_comp.InChI_code InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H9 N O2' _Chem_comp.Formula_weight 151.16256 _Chem_comp.Formula_mono_iso_wt_nat 151.0633285383 _Chem_comp.Formula_mono_iso_wt_13C 159.0901672407 _Chem_comp.Formula_mono_iso_wt_15N 152.0603634315 _Chem_comp.Formula_mono_iso_wt_13C_15N 160.0872021339 _Chem_comp.Image_file_name bmse000775.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000775.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 m-Anisamide synonym bmse000775 1 m-Methoxybenzamide synonym bmse000775 1 3-Methoxybenzamide synonym bmse000775 1 3-Methoxy-benzamide synonym bmse000775 1 3MB synonym bmse000775 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/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) INCHI na na bmse000775 1 InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) INCHI ALATIS 3.003 bmse000775 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 3-methoxybenzamide PUBCHEM_IUPAC_NAME bmse000775 1 3-methoxybenzamide PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000775 1 3-methoxybenzamide PUBCHEM_IUPAC_OPENEYE_NAME bmse000775 1 3-methoxybenzamide PUBCHEM_IUPAC_CAS_NAME bmse000775 1 3-methoxybenzamide PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000775 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=CC=CC(=C1)C(=O)N bmse000775 1 isomeric COC1=CC=CC(=C1)C(=O)N bmse000775 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 2.0000 -1.5600 1 bmse000775 1 O10 O 2.8660 1.9400 2 bmse000775 1 N9 N 4.5981 1.9400 3 bmse000775 1 C6 C 3.7320 0.4400 4 bmse000775 1 C7 C 2.8660 -1.0600 5 bmse000775 1 C5 C 2.8660 -0.0600 6 bmse000775 1 C3 C 4.5981 -0.0600 7 bmse000775 1 C4 C 3.7320 -1.5600 8 bmse000775 1 C2 C 4.5981 -1.0600 9 bmse000775 1 C8 C 3.7320 1.4400 10 bmse000775 1 C1 C 2.0000 -2.5600 11 bmse000775 1 H18 H 2.3291 0.2500 12 bmse000775 1 H16 H 5.1350 0.2500 13 bmse000775 1 H17 H 3.7320 -2.1800 14 bmse000775 1 H15 H 5.1350 -1.3700 15 bmse000775 1 H14 H 1.3800 -2.5600 16 bmse000775 1 H13 H 2.0000 -3.1800 17 bmse000775 1 H12 H 2.6200 -2.5600 18 bmse000775 1 H19 H 4.5981 2.5600 19 bmse000775 1 H20 H 5.1350 1.6300 20 bmse000775 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 bmse000775 1 O10 O2 BMRB bmse000775 1 N9 N3 BMRB bmse000775 1 C6 C4 BMRB bmse000775 1 C7 C5 BMRB bmse000775 1 C5 C6 BMRB bmse000775 1 C3 C7 BMRB bmse000775 1 C4 C8 BMRB bmse000775 1 C2 C9 BMRB bmse000775 1 C8 C10 BMRB bmse000775 1 C1 C11 BMRB bmse000775 1 H18 H12 BMRB bmse000775 1 H16 H13 BMRB bmse000775 1 H17 H14 BMRB bmse000775 1 H15 H15 BMRB bmse000775 1 H14 H16 BMRB bmse000775 1 H13 H17 BMRB bmse000775 1 H12 H18 BMRB bmse000775 1 H19 H19 BMRB bmse000775 1 H20 H20 BMRB bmse000775 1 O11 O11 ALATIS bmse000775 1 O10 O10 ALATIS bmse000775 1 N9 N9 ALATIS bmse000775 1 C6 C6 ALATIS bmse000775 1 C7 C7 ALATIS bmse000775 1 C5 C5 ALATIS bmse000775 1 C3 C3 ALATIS bmse000775 1 C4 C4 ALATIS bmse000775 1 C2 C2 ALATIS bmse000775 1 C8 C8 ALATIS bmse000775 1 C1 C1 ALATIS bmse000775 1 H18 H18 ALATIS bmse000775 1 H16 H16 ALATIS bmse000775 1 H17 H17 ALATIS bmse000775 1 H15 H15 ALATIS bmse000775 1 H14 H14 ALATIS bmse000775 1 H13 H13 ALATIS bmse000775 1 H12 H12 ALATIS bmse000775 1 H19 H19 ALATIS bmse000775 1 H20 H20 ALATIS bmse000775 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 C7 bmse000775 1 2 covalent SING O11 C1 bmse000775 1 3 covalent DOUB O10 C8 bmse000775 1 4 covalent SING N9 C8 bmse000775 1 5 covalent SING N9 H19 bmse000775 1 6 covalent SING N9 H20 bmse000775 1 7 covalent DOUB C6 C5 bmse000775 1 8 covalent SING C6 C3 bmse000775 1 9 covalent SING C6 C8 bmse000775 1 10 covalent SING C7 C5 bmse000775 1 11 covalent DOUB C7 C4 bmse000775 1 12 covalent SING C5 H18 bmse000775 1 13 covalent DOUB C3 C2 bmse000775 1 14 covalent SING C3 H16 bmse000775 1 15 covalent SING C4 C2 bmse000775 1 16 covalent SING C4 H17 bmse000775 1 17 covalent SING C2 H15 bmse000775 1 18 covalent SING C1 H14 bmse000775 1 19 covalent SING C1 H13 bmse000775 1 20 covalent SING C1 H12 bmse000775 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 111677900 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 yes PubChem 98487 cid 3-Methoxybenzamide 'matching entry' bmse000775 1 yes MDL MFCD00007986 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 yes CAS 5813-86-5 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 yes MMCD cq_11304 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no PubChem 10528162 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 no PubChem 87351022 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 no PubChem 125979 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 no PubChem 12437062 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 no PubChem 26718654 sid 3-Methoxybenzamide 'matching entry' bmse000775 1 no 'CAS Registry' 5813-86-5 'registry number' 3-Methoxybenzamide 'matching entry' bmse000775 1 no ChEBI CHEBI:305959 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no MMDB 58347.2 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no ZINC ZINC04521662 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no DTP/NCI 209527 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no 'NIST Chemistry WebBook' 3520116462 ? 3-Methoxybenzamide 'matching entry' bmse000775 1 no PDB 3MB 'Chemical Component' 3-Methoxybenzamide 'matching entry' bmse000775 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 bmse000775 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000775 _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-Methoxybenzamide 'natural abundance' 1 $3-Methoxybenzamide Solute 100 mM sigma/aldrich 3-Methoxybenzamide bmse000775 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000775 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000775 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 bmse000775 _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 bmse000775 1 temperature 298 K bmse000775 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000775 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000775 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000775 1 Processing bmse000775 1 'Data analysis' bmse000775 1 'Peak picking' bmse000775 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000775 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000775 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000775 2 'Peak picking' bmse000775 2 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 bmse000775 _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 bmse000775 _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 bmse000775 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000775 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' bmse000775 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000775 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000775 1 9 1H_13C_HMQC.png image/png nmr/set01/spectra 'Spectral image' bmse000775 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 bmse000775 _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 bmse000775 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000775 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 bmse000775 _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 bmse000775 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000775 1 3 '1D 13C' 1 $sample_1 bmse000775 1 4 '1D DEPT90' 1 $sample_1 bmse000775 1 5 '1D DEPT135' 1 $sample_1 bmse000775 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000775 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000775 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000775 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000775 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 bmse000775 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 C6 C 13 136.380 1 C4 bmse000775 1 2 1 1 1 C7 C 13 161.348 1 C5 bmse000775 1 3 1 1 1 C5 C 13 113.930 1 C6 bmse000775 1 4 1 1 1 C3 C 13 120.935 1 C7 bmse000775 1 5 1 1 1 C4 C 13 118.999 1 C8 bmse000775 1 6 1 1 1 C2 C 13 130.788 1 C9 bmse000775 1 7 1 1 1 C8 C 13 172.4718 1 C10 bmse000775 1 8 1 1 1 C8 C 13 172.414 1 C10 bmse000775 1 9 1 1 1 C1 C 13 56.014 1 C11 bmse000775 1 10 1 1 1 H18 H 1 7.441 4 H12 bmse000775 1 11 1 1 1 H16 H 1 7.441 4 H13 bmse000775 1 12 1 1 1 H17 H 1 7.106 1 H14 bmse000775 1 13 1 1 1 H15 H 1 7.371 1 H15 bmse000775 1 14 1 1 1 H14 H 1 3.842 1 H16 bmse000775 1 15 1 1 1 H13 H 1 3.842 1 H17 bmse000775 1 16 1 1 1 H12 H 1 3.842 1 H18 bmse000775 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 10 bmse000775 1 1 11 bmse000775 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 bmse000775 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000775 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 bmse000775 1 2 $software_2 bmse000775 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000775 1 2 bmse000775 1 3 bmse000775 1 4 bmse000775 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 2 0.5 integration bmse000775 1 2 1 0.5 integration bmse000775 1 3 1 0.5 integration bmse000775 1 4 3 0.5 integration bmse000775 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 7.441 d bmse000775 1 2 1 7.371 t bmse000775 1 3 1 7.106 d bmse000775 1 4 1 3.842 s bmse000775 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 7.441 1 1 1 1 H18 bmse000775 1 1 1 7.441 1 1 1 1 H16 bmse000775 1 2 1 7.371 1 1 1 1 H15 bmse000775 1 3 1 7.106 1 1 1 1 H17 bmse000775 1 4 1 3.842 1 1 1 1 H14 bmse000775 1 4 1 3.842 1 1 1 1 H13 bmse000775 1 4 1 3.842 1 1 1 1 H12 bmse000775 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000775 1 2 bmse000775 1 3 bmse000775 1 4 bmse000775 1 5 bmse000775 1 6 bmse000775 1 7 bmse000775 1 8 bmse000775 1 9 bmse000775 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 8.392 Height bmse000775 1 2 24.178 Height bmse000775 1 3 7.689 Height bmse000775 1 4 12.449 Height bmse000775 1 5 5.906 Height bmse000775 1 6 8.230 Height bmse000775 1 7 8.097 Height bmse000775 1 8 7.179 Height bmse000775 1 9 102.274 Height bmse000775 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.451 bmse000775 1 2 1 7.434 bmse000775 1 3 1 7.385 bmse000775 1 4 1 7.369 bmse000775 1 5 1 7.354 bmse000775 1 6 1 7.115 bmse000775 1 7 1 7.111 bmse000775 1 8 1 7.098 bmse000775 1 9 1 3.842 bmse000775 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 bmse000775 _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 bmse000775 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 bmse000775 2 2 $software_2 bmse000775 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000775 2 2 bmse000775 2 3 bmse000775 2 4 bmse000775 2 5 bmse000775 2 6 bmse000775 2 7 bmse000775 2 8 bmse000775 2 9 bmse000775 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 1 172.472 bmse000775 2 2 1 172.414 bmse000775 2 3 1 161.348 bmse000775 2 4 1 136.380 bmse000775 2 5 1 130.788 bmse000775 2 6 1 120.935 bmse000775 2 7 1 118.999 bmse000775 2 8 1 113.930 bmse000775 2 9 1 56.014 bmse000775 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 1 172.472 1 1 1 1 C8 bmse000775 2 2 1 172.414 1 1 1 1 C8 bmse000775 2 3 1 161.348 1 1 1 1 C7 bmse000775 2 4 1 136.380 1 1 1 1 C6 bmse000775 2 5 1 130.788 1 1 1 1 C2 bmse000775 2 6 1 120.935 1 1 1 1 C3 bmse000775 2 7 1 118.999 1 1 1 1 C4 bmse000775 2 8 1 113.930 1 1 1 1 C5 bmse000775 2 9 1 56.014 1 1 1 1 C1 bmse000775 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000775 2 2 bmse000775 2 3 bmse000775 2 4 bmse000775 2 5 bmse000775 2 6 bmse000775 2 7 bmse000775 2 8 bmse000775 2 9 bmse000775 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 3.773 Height bmse000775 2 2 11.023 Height bmse000775 2 3 2.416 Height bmse000775 2 4 5.536 Height bmse000775 2 5 24.525 Height bmse000775 2 6 17.237 Height bmse000775 2 7 22.060 Height bmse000775 2 8 23.275 Height bmse000775 2 9 27.059 Height bmse000775 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 1 172.433 bmse000775 2 2 1 161.372 bmse000775 2 3 1 136.422 bmse000775 2 4 1 136.400 bmse000775 2 5 1 130.810 bmse000775 2 6 1 120.954 bmse000775 2 7 1 119.019 bmse000775 2 8 1 113.947 bmse000775 2 9 1 56.034 bmse000775 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 bmse000775 _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 bmse000775 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 bmse000775 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000775 3 2 bmse000775 3 3 bmse000775 3 4 bmse000775 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 1 130.787 bmse000775 3 2 1 120.932 bmse000775 3 3 1 118.996 bmse000775 3 4 1 113.928 bmse000775 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 1 130.787 1 1 1 1 C2 bmse000775 3 2 1 120.932 1 1 1 1 C3 bmse000775 3 3 1 118.996 1 1 1 1 C4 bmse000775 3 4 1 113.928 1 1 1 1 C5 bmse000775 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 bmse000775 _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 bmse000775 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 bmse000775 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000775 4 2 bmse000775 4 3 bmse000775 4 4 bmse000775 4 5 bmse000775 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 1 130.791 positive bmse000775 4 2 1 120.934 positive bmse000775 4 3 1 118.997 positive bmse000775 4 4 1 113.927 positive bmse000775 4 5 1 56.015 positive bmse000775 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 1 130.791 1 1 1 1 C2 bmse000775 4 2 1 120.934 1 1 1 1 C3 bmse000775 4 3 1 118.997 1 1 1 1 C4 bmse000775 4 4 1 113.927 1 1 1 1 C5 bmse000775 4 5 1 56.015 1 1 1 1 C1 bmse000775 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000775 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000775 5 2 C 13 'Full C' 18854.049891114 bmse000775 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 bmse000775 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000775 5 2 bmse000775 5 3 bmse000775 5 4 bmse000775 5 5 bmse000775 5 6 bmse000775 5 7 bmse000775 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 7.368 1JCH bmse000775 5 1 2 130.769 1JCH bmse000775 5 2 1 7.441 1JCH bmse000775 5 2 2 120.963 1JCH bmse000775 5 3 1 7.105 1JCH bmse000775 5 3 2 119.017 1JCH bmse000775 5 4 1 7.431 1JCH bmse000775 5 4 2 113.967 1JCH bmse000775 5 5 1 3.838 1JCH bmse000775 5 5 2 56.076 1JCH bmse000775 5 6 1 7.090 LR bmse000775 5 6 2 130.706 LR bmse000775 5 7 1 7.377 LR bmse000775 5 7 2 119.193 LR bmse000775 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 7.368 1 1 1 1 H15 bmse000775 5 1 2 130.769 1 1 1 1 C2 bmse000775 5 2 1 7.441 1 1 1 1 H16 bmse000775 5 2 2 120.963 1 1 1 1 C3 bmse000775 5 3 1 7.105 1 1 1 1 H17 bmse000775 5 3 2 119.017 1 1 1 1 C4 bmse000775 5 4 1 7.431 1 1 1 1 H18 bmse000775 5 4 2 113.967 1 1 1 1 C5 bmse000775 5 5 1 3.838 1 1 1 1 H14 bmse000775 5 5 1 3.838 1 1 1 1 H13 bmse000775 5 5 1 3.838 1 1 1 1 H12 bmse000775 5 5 2 56.076 1 1 1 1 C1 bmse000775 5 6 1 7.090 1 1 1 1 H17 bmse000775 5 6 2 130.706 1 1 1 1 C2 bmse000775 5 7 1 7.377 1 1 1 1 H15 bmse000775 5 7 2 119.193 1 1 1 1 C4 bmse000775 5 stop_ save_