data_bmse000769 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000769 _Entry.Title alpha_lipoamide _Entry.Version_type update _Entry.Submission_date 2010-09-02 _Entry.Accession_date 2010-09-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-02 _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/BMSE000769 _Entry.BMRB_internal_directory_name alpha_lipoamide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000769 2 Mark Anderson E. bmse000769 3 John Markley L. bmse000769 4 Ravi Rapolu ? bmse000769 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 bmse000769 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000769 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000769 '1H chemical shifts' 15 bmse000769 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-09-02 2010-09-02 original BMRB 'Original spectra from MMC' bmse000769 2 2010-10-08 2010-09-02 update BMRB 'Removed empty loops for database compliance' bmse000769 3 2010-10-12 2010-09-02 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000769 4 2010-11-16 2010-09-02 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000769 5 2011-01-31 2010-09-02 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000769 6 2011-04-04 2010-09-02 update BMRB 'Added Provenance tag to chem_comp' bmse000769 7 2011-09-09 2010-09-02 update BMRB 'Brought up to date with latest Dictionary' bmse000769 8 2011-12-14 2010-09-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000769 9 2011-12-16 2010-09-02 update BMRB 'Standardized solvent' bmse000769 10 2012-04-20 2010-09-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000769 11 2012-07-24 2010-09-02 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000769 12 2012-09-13 2010-09-02 update BMRB 'Added PubChem SID 111677894 to database loop' bmse000769 13 2012-10-17 2010-09-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000769 14 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000769 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000769 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000769 _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. bmse000769 1 2 T. Barrett T. ? bmse000769 1 3 D. Benson D. A. bmse000769 1 4 S. Bryant S. H. bmse000769 1 5 K. Canese K. ? bmse000769 1 6 V. Chetvenin V. ? bmse000769 1 7 D. Church D. M. bmse000769 1 8 M. DiCuccio M. ? bmse000769 1 9 R. Edgar R. ? bmse000769 1 10 S. Federhen S. ? bmse000769 1 11 L. Geer L. Y. bmse000769 1 12 W. Helmberg W. ? bmse000769 1 13 Y. Kapustin Y. ? bmse000769 1 14 D. Kenton D. L. bmse000769 1 15 O. Khovayko O. ? bmse000769 1 16 D. Lipman D. J. bmse000769 1 17 T. Madden T. L. bmse000769 1 18 D. Maglott D. R. bmse000769 1 19 J. Ostell J. ? bmse000769 1 20 K. Pruitt K. D. bmse000769 1 21 G. Schuler G. D. bmse000769 1 22 L. Schriml L. M. bmse000769 1 23 E. Sequeira E. ? bmse000769 1 24 S. Sherry S. T. bmse000769 1 25 K. Sirotkin K. ? bmse000769 1 26 A. Souvorov A. ? bmse000769 1 27 G. Starchenko G. ? bmse000769 1 28 T. Suzek T. O. bmse000769 1 29 R. Tatusov R. ? bmse000769 1 30 T. Tatusova T. A. bmse000769 1 31 L. Bagner L. ? bmse000769 1 32 E. Yaschenko E. ? bmse000769 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000769 _Assembly.ID 1 _Assembly.Name alpha-Lipoamide _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 alpha-Lipoamide 1 $alpha-Lipoamide yes native no no bmse000769 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-Lipoamide _Entity.Sf_category entity _Entity.Sf_framecode alpha-Lipoamide _Entity.Entry_ID bmse000769 _Entity.ID 1 _Entity.Name alpha-Lipoamide _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 bmse000769 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 bmse000769 _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 $alpha-Lipoamide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000769 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 bmse000769 _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 $alpha-Lipoamide 'chemical synthesis' bmse000769 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 bmse000769 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name alpha-Lipoamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000769 _Chem_comp.InChI_code InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O S2' _Chem_comp.Formula_weight 205.3408 _Chem_comp.Formula_mono_iso_wt_nat 205.0595054888 _Chem_comp.Formula_mono_iso_wt_13C 213.0863441912 _Chem_comp.Formula_mono_iso_wt_15N 206.056540382 _Chem_comp.Formula_mono_iso_wt_13C_15N 214.0833790844 _Chem_comp.Image_file_name bmse000769.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000769.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 'Lipoamide, alpha-' synonym bmse000769 1 'Thioctic acid amide' synonym bmse000769 1 'dl-6-Thioctic amide' synonym bmse000769 1 '1,2-Dithiolane-3-pentanamide, (.+/-.)-' synonym bmse000769 1 5-(dithiolan-3-yl)pentanamide synonym bmse000769 1 Lipoamide synonym bmse000769 1 Thioctamide synonym bmse000769 1 'vitamin N' synonym bmse000769 1 'alpha-lipoic acid amide' synonym bmse000769 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/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHI na na bmse000769 1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m0/s1 INCHI ALATIS 3.003 bmse000769 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 5-(dithiolan-3-yl)pentanamide PUBCHEM_IUPAC_NAME bmse000769 1 5-(dithiolan-3-yl)valeramide PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000769 1 5-(dithiolan-3-yl)pentanamide PUBCHEM_IUPAC_OPENEYE_NAME bmse000769 1 5-(3-dithiolanyl)pentanamide PUBCHEM_IUPAC_CAS_NAME bmse000769 1 5-(1,2-dithiolan-3-yl)pentanamide PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000769 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CSSC1CCCCC(=O)N bmse000769 1 isomeric C1CSSC1CCCCC(=O)N bmse000769 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 S12 S 2.8090 1.0749 1 bmse000769 1 S11 S 2.0000 1.6626 2 bmse000769 1 O10 O 7.6302 -0.5516 3 bmse000769 1 N9 N 7.0949 -2.1988 4 bmse000769 1 C7 C 3.6180 1.6626 5 bmse000769 1 C3 C 4.5691 1.3536 6 bmse000769 1 C5 C 3.3090 2.6137 7 bmse000769 1 C1 C 4.7770 0.3755 8 bmse000769 1 C2 C 5.7281 0.0665 9 bmse000769 1 C6 C 2.3090 2.6137 10 bmse000769 1 C4 C 5.9360 -0.9117 11 bmse000769 1 C8 C 6.8870 -1.2207 12 bmse000769 1 H25 H 3.7510 0.8231 13 bmse000769 1 H17 H 5.1887 1.3753 14 bmse000769 1 H18 H 4.6554 1.9676 15 bmse000769 1 H21 H 3.9155 2.7426 16 bmse000769 1 H22 H 3.2442 3.2303 17 bmse000769 1 H13 H 4.1574 0.3538 18 bmse000769 1 H14 H 4.6907 -0.2385 19 bmse000769 1 H15 H 6.3477 0.0881 20 bmse000769 1 H16 H 5.8144 0.6804 21 bmse000769 1 H23 H 2.3738 3.2303 22 bmse000769 1 H24 H 1.7026 2.7426 23 bmse000769 1 H19 H 5.3164 -0.9333 24 bmse000769 1 H20 H 5.8497 -1.5256 25 bmse000769 1 H26 H 7.6846 -2.3904 26 bmse000769 1 H27 H 6.6342 -2.6137 27 bmse000769 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S12 S1 BMRB bmse000769 1 S11 S2 BMRB bmse000769 1 O10 O3 BMRB bmse000769 1 N9 N4 BMRB bmse000769 1 C7 C5 BMRB bmse000769 1 C3 C6 BMRB bmse000769 1 C5 C7 BMRB bmse000769 1 C1 C8 BMRB bmse000769 1 C2 C9 BMRB bmse000769 1 C6 C10 BMRB bmse000769 1 C4 C11 BMRB bmse000769 1 C8 C12 BMRB bmse000769 1 H25 H13 BMRB bmse000769 1 H17 H14 BMRB bmse000769 1 H18 H15 BMRB bmse000769 1 H21 H16 BMRB bmse000769 1 H22 H17 BMRB bmse000769 1 H13 H18 BMRB bmse000769 1 H14 H19 BMRB bmse000769 1 H15 H20 BMRB bmse000769 1 H16 H21 BMRB bmse000769 1 H23 H22 BMRB bmse000769 1 H24 H23 BMRB bmse000769 1 H19 H24 BMRB bmse000769 1 H20 H25 BMRB bmse000769 1 H26 H26 BMRB bmse000769 1 H27 H27 BMRB bmse000769 1 S12 S12 ALATIS bmse000769 1 S11 S11 ALATIS bmse000769 1 O10 O10 ALATIS bmse000769 1 N9 N9 ALATIS bmse000769 1 C7 C7 ALATIS bmse000769 1 C3 C3 ALATIS bmse000769 1 C5 C5 ALATIS bmse000769 1 C1 C1 ALATIS bmse000769 1 C2 C2 ALATIS bmse000769 1 C6 C6 ALATIS bmse000769 1 C4 C4 ALATIS bmse000769 1 C8 C8 ALATIS bmse000769 1 H25 H25 ALATIS bmse000769 1 H17 H17 ALATIS bmse000769 1 H18 H18 ALATIS bmse000769 1 H21 H21 ALATIS bmse000769 1 H22 H22 ALATIS bmse000769 1 H13 H13 ALATIS bmse000769 1 H14 H14 ALATIS bmse000769 1 H15 H15 ALATIS bmse000769 1 H16 H16 ALATIS bmse000769 1 H23 H23 ALATIS bmse000769 1 H24 H24 ALATIS bmse000769 1 H19 H19 ALATIS bmse000769 1 H20 H20 ALATIS bmse000769 1 H26 H26 ALATIS bmse000769 1 H27 H27 ALATIS bmse000769 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 S12 S11 bmse000769 1 2 covalent SING S12 C7 bmse000769 1 3 covalent SING S11 C6 bmse000769 1 4 covalent DOUB O10 C8 bmse000769 1 5 covalent SING N9 C8 bmse000769 1 6 covalent SING N9 H26 bmse000769 1 7 covalent SING N9 H27 bmse000769 1 8 covalent SING C7 C3 bmse000769 1 9 covalent SING C7 C5 bmse000769 1 10 covalent SING C7 H25 bmse000769 1 11 covalent SING C3 C1 bmse000769 1 12 covalent SING C3 H17 bmse000769 1 13 covalent SING C3 H18 bmse000769 1 14 covalent SING C5 C6 bmse000769 1 15 covalent SING C5 H21 bmse000769 1 16 covalent SING C5 H22 bmse000769 1 17 covalent SING C1 C2 bmse000769 1 18 covalent SING C1 H13 bmse000769 1 19 covalent SING C1 H14 bmse000769 1 20 covalent SING C2 C4 bmse000769 1 21 covalent SING C2 H15 bmse000769 1 22 covalent SING C2 H16 bmse000769 1 23 covalent SING C6 H23 bmse000769 1 24 covalent SING C6 H24 bmse000769 1 25 covalent SING C4 C8 bmse000769 1 26 covalent SING C4 H19 bmse000769 1 27 covalent SING C4 H20 bmse000769 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 111677894 sid alpha-Lipoamide 'matching entry' bmse000769 1 yes PubChem 863 cid alpha-Lipoamide 'matching entry' bmse000769 1 yes CAS 940-69-2 ? alpha-Lipoamide 'matching entry' bmse000769 1 yes PubChem 3547 sid alpha-Lipoamide 'matching entry' bmse000769 1 yes MMCD cq_00180 ? alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 87691489 sid alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 92298578 sid alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 26542493 sid alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 11397594 sid alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 10518450 sid alpha-Lipoamide 'matching entry' bmse000769 1 no PubChem 85291984 sid alpha-Lipoamide 'matching entry' bmse000769 1 no 'CAS Registry' 940-69-2 'registry number' alpha-Lipoamide 'matching entry' bmse000769 1 no NMRShiftDB 20200153 ? alpha-Lipoamide 'matching entry' bmse000769 1 no LipidMAPS LMFA08010006 ? alpha-Lipoamide 'matching entry' bmse000769 1 no KEGG C00248 'compound ID' alpha-Lipoamide 'matching entry' bmse000769 1 no 'NIST Chemistry WebBook' 2398303641 ? alpha-Lipoamide 'matching entry' bmse000769 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 bmse000769 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000769 _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 alpha-Lipoamide 'natural abundance' 1 $alpha-Lipoamide Solute 100 mM sigma/aldrich (+-)-alpha-Lipoamide bmse000769 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000769 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000769 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 bmse000769 _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 bmse000769 1 temperature 298 K bmse000769 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000769 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000769 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000769 1 Processing bmse000769 1 'Data analysis' bmse000769 1 'Peak picking' bmse000769 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 bmse000769 _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 bmse000769 _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 bmse000769 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000769 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' bmse000769 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000769 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000769 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000769 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 bmse000769 _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 bmse000769 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000769 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 bmse000769 _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 bmse000769 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000769 1 3 '1D 13C' 1 $sample_1 bmse000769 1 4 '1D DEPT90' 1 $sample_1 bmse000769 1 5 '1D DEPT135' 1 $sample_1 bmse000769 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000769 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000769 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000769 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 bmse000769 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 C7 C 13 57.745 1 C5 bmse000769 1 2 1 1 1 C3 C 13 35.962 1 C6 bmse000769 1 3 1 1 1 C5 C 13 41.500 1 C7 bmse000769 1 4 1 1 1 C1 C 13 30.117 1 C8 bmse000769 1 5 1 1 1 C2 C 13 26.814 1 C9 bmse000769 1 6 1 1 1 C6 C 13 39.549 1 C10 bmse000769 1 7 1 1 1 C4 C 13 36.486 1 C11 bmse000769 1 8 1 1 1 C8 C 13 179.269 1 C12 bmse000769 1 9 1 1 1 H25 H 1 3.711 1 H13 bmse000769 1 10 1 1 1 H17 H 1 1.811 1 H14 bmse000769 1 11 1 1 1 H18 H 1 1.811 1 H15 bmse000769 1 12 1 1 1 H21 H 1 2.598 4 H16 bmse000769 1 13 1 1 1 H21 H 1 2.026 4 H16 bmse000769 1 14 1 1 1 H22 H 1 2.598 4 H17 bmse000769 1 15 1 1 1 H22 H 1 2.026 4 H17 bmse000769 1 16 1 1 1 H13 H 1 1.610 1 H18 bmse000769 1 17 1 1 1 H14 H 1 1.610 1 H19 bmse000769 1 18 1 1 1 H15 H 1 1.811 1 H20 bmse000769 1 19 1 1 1 H16 H 1 1.811 1 H21 bmse000769 1 20 1 1 1 H23 H 1 3.271 1 H22 bmse000769 1 21 1 1 1 H24 H 1 3.271 1 H23 bmse000769 1 22 1 1 1 H19 H 1 2.350 1 H24 bmse000769 1 23 1 1 1 H20 H 1 2.350 1 H25 bmse000769 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 12 bmse000769 1 1 14 bmse000769 1 2 13 bmse000769 1 2 15 bmse000769 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 bmse000769 _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 bmse000769 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 bmse000769 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000769 1 2 bmse000769 1 3 bmse000769 1 4 bmse000769 1 5 bmse000769 1 6 bmse000769 1 7 bmse000769 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 bmse000769 1 2 2 0.5 integration bmse000769 1 3 1 0.5 integration bmse000769 1 4 2 0.5 integration bmse000769 1 5 1 0.5 integration bmse000769 1 6 5 0.5 integration bmse000769 1 7 2.6 ? integration bmse000769 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 3.711 qn bmse000769 1 2 1 3.271 m bmse000769 1 3 1 2.598 ? bmse000769 1 4 1 2.350 t bmse000769 1 5 1 2.026 ? bmse000769 1 6 1 1.811 m bmse000769 1 7 1 1.610 m bmse000769 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 3.711 1 1 1 1 H25 bmse000769 1 2 1 3.271 1 1 1 1 H23 bmse000769 1 2 1 3.271 1 1 1 1 H24 bmse000769 1 3 1 2.598 1 1 1 1 H21 bmse000769 1 3 1 2.598 1 1 1 1 H22 bmse000769 1 4 1 2.350 1 1 1 1 H19 bmse000769 1 4 1 2.350 1 1 1 1 H20 bmse000769 1 5 1 2.026 1 1 1 1 H21 bmse000769 1 5 1 2.026 1 1 1 1 H22 bmse000769 1 6 1 1.811 1 1 1 1 H17 bmse000769 1 6 1 1.811 1 1 1 1 H18 bmse000769 1 6 1 1.811 1 1 1 1 H15 bmse000769 1 6 1 1.811 1 1 1 1 H16 bmse000769 1 7 1 1.610 1 1 1 1 H13 bmse000769 1 7 1 1.610 1 1 1 1 H14 bmse000769 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000769 1 2 bmse000769 1 3 bmse000769 1 4 bmse000769 1 5 bmse000769 1 6 bmse000769 1 7 bmse000769 1 8 bmse000769 1 9 bmse000769 1 10 bmse000769 1 11 bmse000769 1 12 bmse000769 1 13 bmse000769 1 14 bmse000769 1 15 bmse000769 1 16 bmse000769 1 17 bmse000769 1 18 bmse000769 1 19 bmse000769 1 20 bmse000769 1 21 bmse000769 1 22 bmse000769 1 23 bmse000769 1 24 bmse000769 1 25 bmse000769 1 26 bmse000769 1 27 bmse000769 1 28 bmse000769 1 29 bmse000769 1 30 bmse000769 1 31 bmse000769 1 32 bmse000769 1 33 bmse000769 1 34 bmse000769 1 35 bmse000769 1 36 bmse000769 1 37 bmse000769 1 38 bmse000769 1 39 bmse000769 1 40 bmse000769 1 41 bmse000769 1 42 bmse000769 1 43 bmse000769 1 44 bmse000769 1 45 bmse000769 1 46 bmse000769 1 47 bmse000769 1 48 bmse000769 1 49 bmse000769 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 15.00 Height bmse000769 1 2 0.16 Height bmse000769 1 3 0.42 Height bmse000769 1 4 0.53 Height bmse000769 1 5 0.52 Height bmse000769 1 6 0.42 Height bmse000769 1 7 0.15 Height bmse000769 1 8 0.81 Height bmse000769 1 9 0.19 Height bmse000769 1 10 0.32 Height bmse000769 1 11 0.47 Height bmse000769 1 12 0.52 Height bmse000769 1 13 0.33 Height bmse000769 1 14 0.33 Height bmse000769 1 15 0.65 Height bmse000769 1 16 0.32 Height bmse000769 1 17 0.40 Height bmse000769 1 18 0.38 Height bmse000769 1 19 0.19 Height bmse000769 1 20 0.17 Height bmse000769 1 21 0.40 Height bmse000769 1 22 0.55 Height bmse000769 1 23 0.56 Height bmse000769 1 24 0.42 Height bmse000769 1 25 0.16 Height bmse000769 1 26 1.25 Height bmse000769 1 27 2.48 Height bmse000769 1 28 1.35 Height bmse000769 1 29 0.62 Height bmse000769 1 30 0.49 Height bmse000769 1 31 0.60 Height bmse000769 1 32 0.57 Height bmse000769 1 33 0.44 Height bmse000769 1 34 0.24 Height bmse000769 1 35 0.41 Height bmse000769 1 36 0.52 Height bmse000769 1 37 0.50 Height bmse000769 1 38 0.31 Height bmse000769 1 39 0.32 Height bmse000769 1 40 0.99 Height bmse000769 1 41 1.48 Height bmse000769 1 42 1.42 Height bmse000769 1 43 0.89 Height bmse000769 1 44 0.43 Height bmse000769 1 45 0.33 Height bmse000769 1 46 0.68 Height bmse000769 1 47 0.91 Height bmse000769 1 48 0.81 Height bmse000769 1 49 0.49 Height bmse000769 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 5.0502 bmse000769 1 2 1 3.7396 bmse000769 1 3 1 3.7270 bmse000769 1 4 1 3.7139 bmse000769 1 5 1 3.7111 bmse000769 1 6 1 3.6981 bmse000769 1 7 1 3.6855 bmse000769 1 8 1 3.4406 bmse000769 1 9 1 3.3328 bmse000769 1 10 1 3.3199 bmse000769 1 11 1 3.3102 bmse000769 1 12 1 3.2990 bmse000769 1 13 1 3.2862 bmse000769 1 14 1 3.2564 bmse000769 1 15 1 3.2426 bmse000769 1 16 1 3.2338 bmse000769 1 17 1 3.2289 bmse000769 1 18 1 3.2207 bmse000769 1 19 1 3.2068 bmse000769 1 20 1 2.6292 bmse000769 1 21 1 2.6165 bmse000769 1 22 1 2.6043 bmse000769 1 23 1 2.5915 bmse000769 1 24 1 2.5794 bmse000769 1 25 1 2.5667 bmse000769 1 26 1 2.3634 bmse000769 1 27 1 2.3485 bmse000769 1 28 1 2.3336 bmse000769 1 29 1 2.2918 bmse000769 1 30 1 2.0447 bmse000769 1 31 1 2.0314 bmse000769 1 32 1 2.0189 bmse000769 1 33 1 2.0057 bmse000769 1 34 1 1.8877 bmse000769 1 35 1 1.8714 bmse000769 1 36 1 1.8597 bmse000769 1 37 1 1.8416 bmse000769 1 38 1 1.8297 bmse000769 1 39 1 1.8170 bmse000769 1 40 1 1.7966 bmse000769 1 41 1 1.7804 bmse000769 1 42 1 1.7682 bmse000769 1 43 1 1.7528 bmse000769 1 44 1 1.7418 bmse000769 1 45 1 1.6422 bmse000769 1 46 1 1.6248 bmse000769 1 47 1 1.6121 bmse000769 1 48 1 1.5943 bmse000769 1 49 1 1.5809 bmse000769 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 bmse000769 _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 bmse000769 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 bmse000769 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000769 2 2 bmse000769 2 3 bmse000769 2 4 bmse000769 2 5 bmse000769 2 6 bmse000769 2 7 bmse000769 2 8 bmse000769 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 1 179.269 bmse000769 2 2 1 57.745 bmse000769 2 3 1 41.500 bmse000769 2 4 1 39.549 bmse000769 2 5 1 36.486 bmse000769 2 6 1 35.962 bmse000769 2 7 1 30.117 bmse000769 2 8 1 26.814 bmse000769 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 1 179.269 1 1 1 1 C8 bmse000769 2 2 1 57.745 1 1 1 1 C7 bmse000769 2 3 1 41.500 1 1 1 1 C5 bmse000769 2 4 1 39.549 1 1 1 1 C6 bmse000769 2 5 1 36.486 1 1 1 1 C4 bmse000769 2 6 1 35.962 1 1 1 1 C3 bmse000769 2 7 1 30.117 1 1 1 1 C1 bmse000769 2 8 1 26.814 1 1 1 1 C2 bmse000769 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000769 2 2 bmse000769 2 3 bmse000769 2 4 bmse000769 2 5 bmse000769 2 6 bmse000769 2 7 bmse000769 2 8 bmse000769 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 0.46 Height bmse000769 2 2 1.63 Height bmse000769 2 3 1.67 Height bmse000769 2 4 1.58 Height bmse000769 2 5 1.33 Height bmse000769 2 6 1.79 Height bmse000769 2 7 1.80 Height bmse000769 2 8 1.70 Height bmse000769 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 1 179.2685 bmse000769 2 2 1 57.7445 bmse000769 2 3 1 41.5003 bmse000769 2 4 1 39.5487 bmse000769 2 5 1 36.4861 bmse000769 2 6 1 35.9624 bmse000769 2 7 1 30.1170 bmse000769 2 8 1 26.8142 bmse000769 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 bmse000769 _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 bmse000769 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 bmse000769 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000769 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 57.745 bmse000769 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 57.745 1 1 1 1 C7 bmse000769 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 bmse000769 _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 bmse000769 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 bmse000769 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000769 4 2 bmse000769 4 3 bmse000769 4 4 bmse000769 4 5 bmse000769 4 6 bmse000769 4 7 bmse000769 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 57.747 positive bmse000769 4 2 1 41.504 negative bmse000769 4 3 1 39.551 negative bmse000769 4 4 1 36.488 negative bmse000769 4 5 1 35.966 negative bmse000769 4 6 1 30.121 negative bmse000769 4 7 1 26.817 negative bmse000769 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 57.747 1 1 1 1 C7 bmse000769 4 2 1 41.504 1 1 1 1 C5 bmse000769 4 3 1 39.551 1 1 1 1 C6 bmse000769 4 4 1 36.488 1 1 1 1 C4 bmse000769 4 5 1 35.966 1 1 1 1 C3 bmse000769 4 6 1 30.121 1 1 1 1 C1 bmse000769 4 7 1 26.817 1 1 1 1 C2 bmse000769 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 bmse000769 _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 bmse000769 5 2 C 13 'Full C' 18854.049891114 bmse000769 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 bmse000769 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000769 5 2 bmse000769 5 3 bmse000769 5 4 bmse000769 5 5 bmse000769 5 6 bmse000769 5 7 bmse000769 5 8 bmse000769 5 9 bmse000769 5 10 bmse000769 5 11 bmse000769 5 12 bmse000769 5 13 bmse000769 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 3.71 1JCH bmse000769 5 1 2 57.77 1JCH bmse000769 5 2 1 2.6 1JCH bmse000769 5 2 2 41.51 1JCH bmse000769 5 3 1 2.03 1JCH bmse000769 5 3 2 41.5 1JCH bmse000769 5 4 1 3.3 1JCH bmse000769 5 4 2 39.56 1JCH bmse000769 5 5 1 3.24 1JCH bmse000769 5 5 2 39.56 1JCH bmse000769 5 6 1 2.35 1JCH bmse000769 5 6 2 36.47 1JCH bmse000769 5 7 1 1.86 1JCH bmse000769 5 7 2 35.94 1JCH bmse000769 5 8 1 1.79 1JCH bmse000769 5 8 2 35.94 1JCH bmse000769 5 9 1 1.61 1JCH bmse000769 5 9 2 30.08 1JCH bmse000769 5 10 1 1.77 1JCH bmse000769 5 10 2 26.77 1JCH bmse000769 5 11 1 2.35 LR bmse000769 5 11 2 26.8 LR bmse000769 5 12 1 1.77 LR bmse000769 5 12 2 30.09 LR bmse000769 5 13 1 1.61 LR bmse000769 5 13 2 36.01 LR bmse000769 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 3.71 1 1 1 1 H25 bmse000769 5 1 2 57.77 1 1 1 1 C7 bmse000769 5 2 1 2.6 1 1 1 1 H21 bmse000769 5 2 1 2.6 1 1 1 1 H22 bmse000769 5 2 2 41.51 1 1 1 1 C5 bmse000769 5 3 1 2.03 1 1 1 1 H21 bmse000769 5 3 1 2.03 1 1 1 1 H22 bmse000769 5 3 2 41.5 1 1 1 1 C5 bmse000769 5 4 1 3.3 1 1 1 1 H23 bmse000769 5 4 1 3.3 1 1 1 1 H24 bmse000769 5 4 2 39.56 1 1 1 1 C6 bmse000769 5 5 1 3.24 1 1 1 1 H23 bmse000769 5 5 1 3.24 1 1 1 1 H24 bmse000769 5 5 2 39.56 1 1 1 1 C6 bmse000769 5 6 1 2.35 1 1 1 1 H19 bmse000769 5 6 1 2.35 1 1 1 1 H20 bmse000769 5 6 2 36.47 1 1 1 1 C4 bmse000769 5 7 1 1.86 1 1 1 1 H17 bmse000769 5 7 1 1.86 1 1 1 1 H18 bmse000769 5 7 2 35.94 1 1 1 1 C3 bmse000769 5 8 1 1.79 1 1 1 1 H17 bmse000769 5 8 1 1.79 1 1 1 1 H18 bmse000769 5 8 2 35.94 1 1 1 1 C3 bmse000769 5 9 1 1.61 1 1 1 1 H13 bmse000769 5 9 1 1.61 1 1 1 1 H14 bmse000769 5 9 2 30.08 1 1 1 1 C1 bmse000769 5 10 1 1.77 1 1 1 1 H15 bmse000769 5 10 1 1.77 1 1 1 1 H16 bmse000769 5 10 2 26.77 1 1 1 1 C2 bmse000769 5 11 1 2.35 1 1 1 1 H19 bmse000769 5 11 1 2.35 1 1 1 1 H20 bmse000769 5 11 2 26.8 1 1 1 1 C2 bmse000769 5 12 1 1.77 1 1 1 1 H15 bmse000769 5 12 1 1.77 1 1 1 1 H16 bmse000769 5 12 2 30.09 1 1 1 1 C1 bmse000769 5 13 1 1.61 1 1 1 1 H13 bmse000769 5 13 1 1.61 1 1 1 1 H14 bmse000769 5 13 2 36.01 1 1 1 1 C3 bmse000769 5 stop_ save_