data_bmse000728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000728 _Entry.Title 1_amino_1_cyclohexanecarboxylic_acid _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _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/BMSE000728 _Entry.BMRB_internal_directory_name 1_amino_1_cyclohexanecarboxylic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000728 2 Mark Anderson E. bmse000728 3 John Markley L. bmse000728 4 Ravi Rapolu ? bmse000728 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 bmse000728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000728 '1H chemical shifts' 20 bmse000728 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000728 2 2010-08-06 2010-03-31 update Author '1H_13C_HSQC data updated' bmse000728 3 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000728 4 2010-10-20 2010-03-31 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000728 5 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000728 6 2011-01-31 2010-03-31 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000728 7 2011-04-01 2010-03-31 update BMRB 'Removed empty spectral_peak_DEPT_90' bmse000728 8 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000728 9 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000728 10 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000728 11 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000728 12 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677859 to database loop' bmse000728 13 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000728 14 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000728 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000728 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000728 _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. bmse000728 1 2 T. Barrett T. ? bmse000728 1 3 D. Benson D. A. bmse000728 1 4 S. Bryant S. H. bmse000728 1 5 K. Canese K. ? bmse000728 1 6 V. Chetvenin V. ? bmse000728 1 7 D. Church D. M. bmse000728 1 8 M. DiCuccio M. ? bmse000728 1 9 R. Edgar R. ? bmse000728 1 10 S. Federhen S. ? bmse000728 1 11 L. Geer L. Y. bmse000728 1 12 W. Helmberg W. ? bmse000728 1 13 Y. Kapustin Y. ? bmse000728 1 14 D. Kenton D. L. bmse000728 1 15 O. Khovayko O. ? bmse000728 1 16 D. Lipman D. J. bmse000728 1 17 T. Madden T. L. bmse000728 1 18 D. Maglott D. R. bmse000728 1 19 J. Ostell J. ? bmse000728 1 20 K. Pruitt K. D. bmse000728 1 21 G. Schuler G. D. bmse000728 1 22 L. Schriml L. M. bmse000728 1 23 E. Sequeira E. ? bmse000728 1 24 S. Sherry S. T. bmse000728 1 25 K. Sirotkin K. ? bmse000728 1 26 A. Souvorov A. ? bmse000728 1 27 G. Starchenko G. ? bmse000728 1 28 T. Suzek T. O. bmse000728 1 29 R. Tatusov R. ? bmse000728 1 30 T. Tatusova T. A. bmse000728 1 31 L. Bagner L. ? bmse000728 1 32 E. Yaschenko E. ? bmse000728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000728 _Assembly.ID 1 _Assembly.Name '1-amino-1-cyclohexanecarboxylic acid' _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 '1-amino-1-cyclohexanecarboxylic acid' 1 $1-amino-1-cyclohexanecarboxylic-acid yes native no no bmse000728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1-amino-1-cyclohexanecarboxylic-acid _Entity.Sf_category entity _Entity.Sf_framecode 1-amino-1-cyclohexanecarboxylic-acid _Entity.Entry_ID bmse000728 _Entity.ID 1 _Entity.Name '1-amino-1-cyclohexanecarboxylic acid' _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 bmse000728 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 bmse000728 _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 $1-amino-1-cyclohexanecarboxylic-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000728 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 bmse000728 _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 $1-amino-1-cyclohexanecarboxylic-acid 'chemical synthesis' bmse000728 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 bmse000728 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '1-amino-1-cyclohexanecarboxylic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000728 _Chem_comp.InChI_code InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H13 N O2' _Chem_comp.Formula_weight 143.18362 _Chem_comp.Formula_mono_iso_wt_nat 143.0946286667 _Chem_comp.Formula_mono_iso_wt_13C 150.1181125313 _Chem_comp.Formula_mono_iso_wt_15N 144.0916635599 _Chem_comp.Formula_mono_iso_wt_13C_15N 151.1151474245 _Chem_comp.Image_file_name bmse000728.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000728.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 'Cyclohexanecarboxylic acid, 1-amino-' synonym bmse000728 1 '.alpha.-Aminocyclohexanecarboxylic acid' synonym bmse000728 1 '1-Amino-1-cyclohexanecarboxylic acid hydrochloride' synonym bmse000728 1 Homocycloleucine synonym bmse000728 1 '1-Aminocyclohexanecarboxylic acid' synonym bmse000728 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/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10) INCHI na na bmse000728 1 InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10) INCHI ALATIS 3.003 bmse000728 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-aminocyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_NAME bmse000728 1 '1-aminocyclohexanecarboxylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000728 1 '1-aminocyclohexanecarboxylic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000728 1 '1-aminocyclohexanecarboxylic acid' PUBCHEM_IUPAC_CAS_NAME bmse000728 1 '1-azanylcyclohexane-1-carboxylic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000728 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CCC(CC1)(C(=O)O)N bmse000728 1 isomeric C1CCC(CC1)(C(=O)O)N bmse000728 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 O9 O 4.8487 0.9406 1 bmse000728 1 O10 O 3.6750 1.9254 2 bmse000728 1 N8 N 2.5826 0.7174 3 bmse000728 1 C7 C 3.3487 0.0746 4 bmse000728 1 C4 C 2.4826 -0.4254 5 bmse000728 1 C5 C 4.2147 -0.4254 6 bmse000728 1 C2 C 2.4826 -1.4254 7 bmse000728 1 C3 C 4.2147 -1.4254 8 bmse000728 1 C1 C 3.3487 -1.9254 9 bmse000728 1 C6 C 3.8487 0.9406 10 bmse000728 1 H17 H 2.2706 0.1572 11 bmse000728 1 H18 H 1.8720 -0.5331 12 bmse000728 1 H19 H 4.8253 -0.5331 13 bmse000728 1 H20 H 4.4267 0.1572 14 bmse000728 1 H13 H 1.8720 -1.3178 15 bmse000728 1 H14 H 2.2706 -2.0080 16 bmse000728 1 H15 H 4.4267 -2.0080 17 bmse000728 1 H16 H 4.8253 -1.3178 18 bmse000728 1 H11 H 2.9501 -2.4004 19 bmse000728 1 H12 H 3.7472 -2.4004 20 bmse000728 1 H21 H 2.6903 1.3280 21 bmse000728 1 H22 H 2.0000 0.5053 22 bmse000728 1 H23 H 5.1587 1.4775 23 bmse000728 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O9 O1 BMRB bmse000728 1 O10 O2 BMRB bmse000728 1 N8 N3 BMRB bmse000728 1 C7 C4 BMRB bmse000728 1 C4 C5 BMRB bmse000728 1 C5 C6 BMRB bmse000728 1 C2 C7 BMRB bmse000728 1 C3 C8 BMRB bmse000728 1 C1 C9 BMRB bmse000728 1 C6 C10 BMRB bmse000728 1 H17 H11 BMRB bmse000728 1 H18 H12 BMRB bmse000728 1 H19 H13 BMRB bmse000728 1 H20 H14 BMRB bmse000728 1 H13 H15 BMRB bmse000728 1 H14 H16 BMRB bmse000728 1 H15 H17 BMRB bmse000728 1 H16 H18 BMRB bmse000728 1 H11 H19 BMRB bmse000728 1 H12 H20 BMRB bmse000728 1 H21 H21 BMRB bmse000728 1 H22 H22 BMRB bmse000728 1 H23 H23 BMRB bmse000728 1 O9 O9 ALATIS bmse000728 1 O10 O10 ALATIS bmse000728 1 N8 N8 ALATIS bmse000728 1 C7 C7 ALATIS bmse000728 1 C4 C4 ALATIS bmse000728 1 C5 C5 ALATIS bmse000728 1 C2 C2 ALATIS bmse000728 1 C3 C3 ALATIS bmse000728 1 C1 C1 ALATIS bmse000728 1 C6 C6 ALATIS bmse000728 1 H17 H17 ALATIS bmse000728 1 H18 H18 ALATIS bmse000728 1 H19 H19 ALATIS bmse000728 1 H20 H20 ALATIS bmse000728 1 H13 H13 ALATIS bmse000728 1 H14 H14 ALATIS bmse000728 1 H15 H15 ALATIS bmse000728 1 H16 H16 ALATIS bmse000728 1 H11 H11 ALATIS bmse000728 1 H12 H12 ALATIS bmse000728 1 H21 H21 ALATIS bmse000728 1 H22 H22 ALATIS bmse000728 1 H23 H23 ALATIS bmse000728 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 O9 C6 bmse000728 1 2 covalent SING O9 H23 bmse000728 1 3 covalent DOUB O10 C6 bmse000728 1 4 covalent SING N8 C7 bmse000728 1 5 covalent SING N8 H21 bmse000728 1 6 covalent SING N8 H22 bmse000728 1 7 covalent SING C7 C4 bmse000728 1 8 covalent SING C7 C5 bmse000728 1 9 covalent SING C7 C6 bmse000728 1 10 covalent SING C4 C2 bmse000728 1 11 covalent SING C4 H17 bmse000728 1 12 covalent SING C4 H18 bmse000728 1 13 covalent SING C5 C3 bmse000728 1 14 covalent SING C5 H19 bmse000728 1 15 covalent SING C5 H20 bmse000728 1 16 covalent SING C2 C1 bmse000728 1 17 covalent SING C2 H13 bmse000728 1 18 covalent SING C2 H14 bmse000728 1 19 covalent SING C3 C1 bmse000728 1 20 covalent SING C3 H15 bmse000728 1 21 covalent SING C3 H16 bmse000728 1 22 covalent SING C1 H11 bmse000728 1 23 covalent SING C1 H12 bmse000728 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 111677859 sid '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no PubChem 1366 cid '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no PubChem 10377965 sid '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no PubChem 24853079 sid '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no PubChem 50110949 sid '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no Sigma-Aldrich 218693_ALDRICH ? '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no NCGC NCGC00162066-01 ? '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 no NIST 3379360481 ? '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 yes MMCD cq_17656 ? '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 1 yes CAS 2756-85-6 ? '1-amino-1-cyclohexanecarboxylic acid' 'matching entry' bmse000728 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 bmse000728 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000728 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '1-amino-1-cyclohexanecarboxylic acid' 'natural abundance' 1 $1-amino-1-cyclohexanecarboxylic-acid Solute 100 mM Sigma-Aldrich '1-amino-1-cyclohexanecarboxylic acid' n/a bmse000728 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000728 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000728 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000728 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000728 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 bmse000728 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000728 1 temperature 298 K bmse000728 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000728 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000728 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000728 1 Processing bmse000728 1 'Data analysis' bmse000728 1 'Peak picking' bmse000728 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000728 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000728 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000728 2 Processing bmse000728 2 'Data analysis' bmse000728 2 'Peak picking' bmse000728 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000728 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000728 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000728 3 'Peak picking' bmse000728 3 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 bmse000728 _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 bmse000728 _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 bmse000728 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000728 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' bmse000728 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000728 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000728 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000728 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 bmse000728 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000728 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000728 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 bmse000728 _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 bmse000728 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000728 1 3 '1D 13C' 1 $sample_1 bmse000728 1 4 '1D DEPT90' 1 $sample_1 bmse000728 1 5 '1D DEPT135' 1 $sample_1 bmse000728 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000728 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000728 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000728 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 bmse000728 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 64.38 1 C4 bmse000728 1 2 1 1 1 C4 C 13 34.157 1 C5 bmse000728 1 3 1 1 1 C5 C 13 34.157 1 C6 bmse000728 1 4 1 1 1 C2 C 13 23.139 1 C7 bmse000728 1 5 1 1 1 C3 C 13 23.139 1 C8 bmse000728 1 6 1 1 1 C1 C 13 26.763 1 C9 bmse000728 1 7 1 1 1 C6 C 13 180.475 1 C10 bmse000728 1 8 1 1 1 H17 H 1 1.967 4 H11 bmse000728 1 9 1 1 1 H17 H 1 1.727 4 H11 bmse000728 1 10 1 1 1 H18 H 1 1.967 4 H12 bmse000728 1 11 1 1 1 H18 H 1 1.727 4 H12 bmse000728 1 12 1 1 1 H19 H 1 1.967 4 H13 bmse000728 1 13 1 1 1 H19 H 1 1.727 4 H13 bmse000728 1 14 1 1 1 H20 H 1 1.967 4 H14 bmse000728 1 15 1 1 1 H20 H 1 1.727 4 H14 bmse000728 1 16 1 1 1 H13 H 1 1.727 4 H15 bmse000728 1 17 1 1 1 H13 H 1 1.409 4 H15 bmse000728 1 18 1 1 1 H14 H 1 1.727 4 H16 bmse000728 1 19 1 1 1 H14 H 1 1.409 4 H16 bmse000728 1 20 1 1 1 H15 H 1 1.727 4 H17 bmse000728 1 21 1 1 1 H15 H 1 1.409 4 H17 bmse000728 1 22 1 1 1 H16 H 1 1.727 4 H18 bmse000728 1 23 1 1 1 H16 H 1 1.409 4 H18 bmse000728 1 24 1 1 1 H11 H 1 1.727 4 H19 bmse000728 1 25 1 1 1 H11 H 1 1.409 4 H19 bmse000728 1 26 1 1 1 H12 H 1 1.727 4 H20 bmse000728 1 27 1 1 1 H12 H 1 1.409 4 H20 bmse000728 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 8 bmse000728 1 1 10 bmse000728 1 1 12 bmse000728 1 1 14 bmse000728 1 2 9 bmse000728 1 2 11 bmse000728 1 2 13 bmse000728 1 2 15 bmse000728 1 2 16 bmse000728 1 2 18 bmse000728 1 2 20 bmse000728 1 2 22 bmse000728 1 2 24 bmse000728 1 2 26 bmse000728 1 3 17 bmse000728 1 3 19 bmse000728 1 3 21 bmse000728 1 3 23 bmse000728 1 3 25 bmse000728 1 3 27 bmse000728 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 bmse000728 _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 bmse000728 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 bmse000728 1 2 $software_2 bmse000728 1 3 $software_3 bmse000728 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000728 1 2 bmse000728 1 3 bmse000728 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 bmse000728 1 2 5 0.5 integration bmse000728 1 3 3 0.5 integration bmse000728 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 1.967 m bmse000728 1 2 1 1.727 m bmse000728 1 3 1 1.409 m bmse000728 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 1.967 1 1 1 1 H17 bmse000728 1 1 1 1.967 1 1 1 1 H18 bmse000728 1 1 1 1.967 1 1 1 1 H19 bmse000728 1 1 1 1.967 1 1 1 1 H20 bmse000728 1 2 1 1.727 1 1 1 1 H17 bmse000728 1 2 1 1.727 1 1 1 1 H18 bmse000728 1 2 1 1.727 1 1 1 1 H19 bmse000728 1 2 1 1.727 1 1 1 1 H20 bmse000728 1 2 1 1.727 1 1 1 1 H13 bmse000728 1 2 1 1.727 1 1 1 1 H14 bmse000728 1 2 1 1.727 1 1 1 1 H15 bmse000728 1 2 1 1.727 1 1 1 1 H16 bmse000728 1 2 1 1.727 1 1 1 1 H11 bmse000728 1 2 1 1.727 1 1 1 1 H12 bmse000728 1 3 1 1.409 1 1 1 1 H13 bmse000728 1 3 1 1.409 1 1 1 1 H14 bmse000728 1 3 1 1.409 1 1 1 1 H15 bmse000728 1 3 1 1.409 1 1 1 1 H16 bmse000728 1 3 1 1.409 1 1 1 1 H11 bmse000728 1 3 1 1.409 1 1 1 1 H12 bmse000728 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000728 1 2 bmse000728 1 3 bmse000728 1 4 bmse000728 1 5 bmse000728 1 6 bmse000728 1 7 bmse000728 1 8 bmse000728 1 9 bmse000728 1 10 bmse000728 1 11 bmse000728 1 12 bmse000728 1 13 bmse000728 1 14 bmse000728 1 15 bmse000728 1 16 bmse000728 1 17 bmse000728 1 18 bmse000728 1 19 bmse000728 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 19.940 Height bmse000728 1 2 27.119 Height bmse000728 1 3 53.156 Height bmse000728 1 4 33.963 Height bmse000728 1 5 24.033 Height bmse000728 1 6 59.140 Height bmse000728 1 7 98.954 Height bmse000728 1 8 42.929 Height bmse000728 1 9 46.488 Height bmse000728 1 10 21.600 Height bmse000728 1 11 19.490 Height bmse000728 1 12 20.930 Height bmse000728 1 13 10.550 Height bmse000728 1 14 34.529 Height bmse000728 1 15 40.823 Height bmse000728 1 16 49.490 Height bmse000728 1 17 24.475 Height bmse000728 1 18 15.838 Height bmse000728 1 19 4.470 Height bmse000728 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 1.997 bmse000728 1 2 1 1.989 bmse000728 1 3 1 1.965 bmse000728 1 4 1 1.946 bmse000728 1 5 1 1.935 bmse000728 1 6 1 1.784 bmse000728 1 7 1 1.755 bmse000728 1 8 1 1.734 bmse000728 1 9 1 1.726 bmse000728 1 10 1 1.685 bmse000728 1 11 1 1.676 bmse000728 1 12 1 1.664 bmse000728 1 13 1 1.480 bmse000728 1 14 1 1.457 bmse000728 1 15 1 1.433 bmse000728 1 16 1 1.406 bmse000728 1 17 1 1.388 bmse000728 1 18 1 1.365 bmse000728 1 19 1 1.342 bmse000728 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 bmse000728 _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 bmse000728 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 bmse000728 2 2 $software_2 bmse000728 2 3 $software_3 bmse000728 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000728 2 2 bmse000728 2 3 bmse000728 2 4 bmse000728 2 5 bmse000728 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 1 180.475 bmse000728 2 2 1 64.38 bmse000728 2 3 1 34.157 bmse000728 2 4 1 26.763 bmse000728 2 5 1 23.139 bmse000728 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 1 180.475 1 1 1 1 C6 bmse000728 2 2 1 64.38 1 1 1 1 C7 bmse000728 2 3 1 34.157 1 1 1 1 C4 bmse000728 2 3 1 34.157 1 1 1 1 C5 bmse000728 2 4 1 26.763 1 1 1 1 C1 bmse000728 2 5 1 23.139 1 1 1 1 C2 bmse000728 2 5 1 23.139 1 1 1 1 C3 bmse000728 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000728 2 2 bmse000728 2 3 bmse000728 2 4 bmse000728 2 5 bmse000728 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 16.884 Height bmse000728 2 2 25.914 Height bmse000728 2 3 99.280 Height bmse000728 2 4 52.855 Height bmse000728 2 5 101.563 Height bmse000728 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 1 180.497 bmse000728 2 2 1 64.382 bmse000728 2 3 1 34.162 bmse000728 2 4 1 26.778 bmse000728 2 5 1 23.153 bmse000728 2 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 bmse000728 _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 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 bmse000728 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 bmse000728 3 2 $software_2 bmse000728 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000728 3 2 bmse000728 3 3 bmse000728 3 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 34.157 negative bmse000728 3 2 1 26.765 negative bmse000728 3 3 1 23.141 negative bmse000728 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 34.157 1 1 1 1 C4 bmse000728 3 1 1 34.157 1 1 1 1 C5 bmse000728 3 2 1 26.765 1 1 1 1 C1 bmse000728 3 3 1 23.141 1 1 1 1 C2 bmse000728 3 3 1 23.141 1 1 1 1 C3 bmse000728 3 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 bmse000728 _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 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 bmse000728 4 2 C 13 'Full C' 18854.049891114 bmse000728 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 bmse000728 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000728 4 2 bmse000728 4 3 bmse000728 4 4 bmse000728 4 5 bmse000728 4 6 bmse000728 4 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 1.968 LR bmse000728 4 1 2 34.26 LR bmse000728 4 2 1 1.77 1JCH bmse000728 4 2 2 34.224 1JCH bmse000728 4 3 1 1.675 1JCH bmse000728 4 3 2 26.837 1JCH bmse000728 4 4 1 1.379 1JCH bmse000728 4 4 2 26.837 1JCH bmse000728 4 5 1 1.739 1JCH bmse000728 4 5 2 23.161 1JCH bmse000728 4 6 1 1.443 1JCH bmse000728 4 6 2 23.161 1JCH bmse000728 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.968 1 1 1 1 H17 'Long range coupling with peak(s)toc7,8' bmse000728 4 1 1 1.968 1 1 1 1 H18 'Long range coupling with peak(s)toc7,8' bmse000728 4 1 1 1.968 1 1 1 1 H19 'Long range coupling with peak(s)toc7,8' bmse000728 4 1 1 1.968 1 1 1 1 H20 'Long range coupling with peak(s)toc7,8' bmse000728 4 1 2 34.26 1 1 1 1 C4 'Long range coupling with peak(s)toc7,8' bmse000728 4 1 2 34.26 1 1 1 1 C5 'Long range coupling with peak(s)toc7,8' bmse000728 4 2 1 1.77 1 1 1 1 H17 ? bmse000728 4 2 1 1.77 1 1 1 1 H18 ? bmse000728 4 2 1 1.77 1 1 1 1 H19 ? bmse000728 4 2 1 1.77 1 1 1 1 H20 ? bmse000728 4 2 2 34.224 1 1 1 1 C4 ? bmse000728 4 2 2 34.224 1 1 1 1 C5 ? bmse000728 4 3 1 1.675 1 1 1 1 H11 ? bmse000728 4 3 1 1.675 1 1 1 1 H12 ? bmse000728 4 3 2 26.837 1 1 1 1 C1 ? bmse000728 4 4 1 1.379 1 1 1 1 H11 ? bmse000728 4 4 1 1.379 1 1 1 1 H12 ? bmse000728 4 4 2 26.837 1 1 1 1 C1 ? bmse000728 4 5 1 1.739 1 1 1 1 H13 ? bmse000728 4 5 1 1.739 1 1 1 1 H14 ? bmse000728 4 5 1 1.739 1 1 1 1 H15 ? bmse000728 4 5 1 1.739 1 1 1 1 H16 ? bmse000728 4 5 2 23.161 1 1 1 1 C2 ? bmse000728 4 5 2 23.161 1 1 1 1 C3 ? bmse000728 4 6 1 1.443 1 1 1 1 H13 ? bmse000728 4 6 1 1.443 1 1 1 1 H14 ? bmse000728 4 6 1 1.443 1 1 1 1 H15 ? bmse000728 4 6 1 1.443 1 1 1 1 H16 ? bmse000728 4 6 2 23.161 1 1 1 1 C2 ? bmse000728 4 6 2 23.161 1 1 1 1 C3 ? bmse000728 4 stop_ save_