data_bmse000176 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000176 _Entry.Title 2_amino_5_ethyl_1_3_4_thiadiazole _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2007-10-03 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 2_amino_5_ethyl_1_3_4_thiadiazole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000176 2 Ian Lewis ? ? bmse000176 3 Gareth Westler ? ? bmse000176 4 Mark Anderson E. ? bmse000176 5 John Markley L. ? bmse000176 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000176 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000176 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000176 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000176 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000176 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000176 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000176 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000176 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000176 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000176 8 2008-11-11 2008-11-11 update BMRB "corrected experiment IDs for some spectral peak lists" bmse000176 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000176 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000176 1 2 T. Barrett T. ? ? bmse000176 1 3 D. Benson D. A. ? bmse000176 1 4 S. Bryant S. H. ? bmse000176 1 5 K. Canese K. ? ? bmse000176 1 6 V. Chetvenin V. ? ? bmse000176 1 7 D. Church D. M. ? bmse000176 1 8 M. DiCuccio M. ? ? bmse000176 1 9 R. Edgar R. ? ? bmse000176 1 10 S. Federhen S. ? ? bmse000176 1 11 L. Geer L. Y. ? bmse000176 1 12 W. Helmberg W. ? ? bmse000176 1 13 Y. Kapustin Y. ? ? bmse000176 1 14 D. Kenton D. L. ? bmse000176 1 15 O. Khovayko O. ? ? bmse000176 1 16 D. Lipman D. J. ? bmse000176 1 17 T. Madden T. L. ? bmse000176 1 18 D. Maglott D. R. ? bmse000176 1 19 J. Ostell J. ? ? bmse000176 1 20 K. Pruitt K. D. ? bmse000176 1 21 G. Schuler G. D. ? bmse000176 1 22 L. Schriml L. M. ? bmse000176 1 23 E. Sequeira E. ? ? bmse000176 1 24 S. Sherry S. T. ? bmse000176 1 25 K. Sirotkin K. ? ? bmse000176 1 26 A. Souvorov A. ? ? bmse000176 1 27 G. Starchenko G. ? ? bmse000176 1 28 T. Suzek T. O. ? bmse000176 1 29 R. Tatusov R. ? ? bmse000176 1 30 T. Tatusova T. A. ? bmse000176 1 31 L. Bagner L. ? ? bmse000176 1 32 E. Yaschenko E. ? ? bmse000176 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000176 _Assembly.ID 1 _Assembly.Name 2_amino_5_ethyl_1_3_4_thiadiazole _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 2_amino_5_ethyl_1_3_4_thiadiazole 1 $2_amino_5_ethyl_1_3_4_thiadiazole yes native no no "." "." "." bmse000176 1 stop_ save_ save_2_amino_5_ethyl_1_3_4_thiadiazole _Entity.Sf_category entity _Entity.Sf_framecode 2_amino_5_ethyl_1_3_4_thiadiazole _Entity.Entry_ID bmse000176 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 2-Amino-5-ethyl-1,3,4-thiadiazole _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 bmse000176 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000176 _Chem_comp.ID 1 _Chem_comp.Name 2-Amino-5-ethyl-1,3,4-thiadiazole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)/f/h5H2 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic ? _Chem_comp.Formula 'C4 H7 N3 S' _Chem_comp.Formula_weight 129.1834800000 _Chem_comp.Formula_mono_iso_wt_nat 129.03606793 _Chem_comp.Formula_mono_iso_wt_13C 133.049487282 _Chem_comp.Formula_mono_iso_wt_15N 132.02717261 _Chem_comp.Formula_mono_iso_wt_13C_15N 133.049487282 _Chem_comp.Image_file_name ; standards/2_amino_5_ethyl_1_3_4_thiadiazole/lit/169177.png ; _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/2_amino_5_ethyl_1_3_4_thiadiazole/lit/169177.mol ; _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "BRN 0113614" synonym bmse000176 1 "1,3,4-Thiadiazol-2-amine, 5-ethyl-" synonym bmse000176 1 2-Amino-5-ethyl-1,3,4-thiadiazole synonym bmse000176 1 "1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-" synonym bmse000176 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-ethyl-1,3,4-thiadiazol-2-amine IUPAC bmse000176 1 5-ethyl-1,3,4-thiadiazol-2-amine IUPAC_TRADITIONAL bmse000176 1 5-ethyl-1,3,4-thiadiazol-2-amine IUPAC_CAS bmse000176 1 5-ethyl-1,3,4-thiadiazol-2-amine IUPAC_OPENEYE bmse000176 1 5-ethyl-1,3,4-thiadiazol-2-amine IUPAC_SYSTEMATIC bmse000176 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric CCC1=NN=C(S1)N bmse000176 1 Canonical CCC1=NN=C(S1)N bmse000176 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.0000 0.3423 bmse000176 1 C2 C ? ? ? ? 2.7431 -0.3268 bmse000176 1 C3 C ? ? ? ? 3.6942 -0.0178 bmse000176 1 C4 C ? ? ? ? 5.3122 -0.0178 bmse000176 1 N5 N ? ? ? ? 6.2633 -0.3268 bmse000176 1 N6 N ? ? ? ? 4.0032 0.9333 bmse000176 1 N7 N ? ? ? ? 5.0032 0.9333 bmse000176 1 S8 S ? ? ? ? 4.5032 -0.6056 bmse000176 1 H9 H ? ? ? ? 2.4149 0.8031 bmse000176 1 H10 H ? ? ? ? 1.5393 0.7572 bmse000176 1 H11 H ? ? ? ? 1.5851 -0.1184 bmse000176 1 H12 H ? ? ? ? 2.2546 -0.7085 bmse000176 1 H13 H ? ? ? ? 3.0342 -0.8742 bmse000176 1 H14 H ? ? ? ? 6.7240 0.0880 bmse000176 1 H15 H ? ? ? ? 6.3922 -0.9333 bmse000176 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000176 1 C2 C2 BMRB bmse000176 1 C3 C3 BMRB bmse000176 1 C4 C4 BMRB bmse000176 1 N5 N5 BMRB bmse000176 1 N6 N6 BMRB bmse000176 1 N7 N7 BMRB bmse000176 1 S8 S8 BMRB bmse000176 1 H9 H9 BMRB bmse000176 1 H10 H10 BMRB bmse000176 1 H11 H11 BMRB bmse000176 1 H12 H12 BMRB bmse000176 1 H13 H13 BMRB bmse000176 1 H14 H14 BMRB bmse000176 1 H15 H15 BMRB bmse000176 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C2 ? bmse000176 1 2 covalent SING C1 H9 ? bmse000176 1 3 covalent SING C1 H10 ? bmse000176 1 4 covalent SING C1 H11 ? bmse000176 1 5 covalent SING C2 C3 ? bmse000176 1 6 covalent SING C2 H12 ? bmse000176 1 7 covalent SING C2 H13 ? bmse000176 1 8 covalent DOUB C3 N6 ? bmse000176 1 9 covalent SING C3 S8 ? bmse000176 1 10 covalent SING C4 N5 ? bmse000176 1 11 covalent DOUB C4 N7 ? bmse000176 1 12 covalent SING C4 S8 ? bmse000176 1 13 covalent SING N5 H14 ? bmse000176 1 14 covalent SING N5 H15 ? bmse000176 1 15 covalent SING N6 N7 ? bmse000176 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 169177 sid ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 1 no PubChem 26444 cid ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 1 no "CAS Registry" 14068-53-2 "registry number" ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 1 no EINECS 237-921-4 ? ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 1 no "Beilstein Handbook Reference" 4-27-00-08073 ? ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 1 no NSC 75711 ? ? 2-Amino-5-ethyl-1,3,4-thiadiazole ? "matching entry" ? bmse000176 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 bmse000176 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000176 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "1,3,4-THIADIAZOLE, 2-AMINO-5-ETHYL-" "natural abundance" 1 $2_amino_5_ethyl_1_3_4_thiadiazole ? Solute Saturated ? ? 1 ? Acros 2-Amino-5-ethyl-1,3,4-thiadiazole 188480050 bmse000176 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000176 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000176 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000176 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000176 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000176 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000176 1 temperature 298 ? K bmse000176 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000176 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000176 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000176 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000176 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000176 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000176 2 Processing bmse000176 2 "Data analysis" bmse000176 2 "Peak picking" bmse000176 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000176 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000176 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000176 3 "Peak picking" bmse000176 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000176 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000176 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000176 4 "Peak picking" bmse000176 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000176 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000176 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000176 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 ? "Time-domain (raw spectral data)" 1H ? bmse000176 1 1 1H.list "Peak lists" peak_lists ? bmse000176 1 1 1H.png "Spectral image" spectra_png ? bmse000176 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000176 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000176 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000176 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000176 1 3 13C.list "Peak lists" peak_lists ? bmse000176 1 3 13C.png "Spectral image" spectra_png ? bmse000176 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000176 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000176 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000176 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000176 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000176 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000176 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000176 1 stop_ save_ 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 bmse000176 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000176 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000176 1 stop_ save_ 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 bmse000176 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000176 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000176 1 2 $software_4 ? ? bmse000176 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000176 1 2 ? ? bmse000176 1 3 ? ? bmse000176 1 4 ? ? bmse000176 1 5 ? ? bmse000176 1 6 ? ? bmse000176 1 7 ? ? bmse000176 1 8 ? ? bmse000176 1 9 ? ? bmse000176 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 1.98 ? Height bmse000176 1 2 5.80 ? Height bmse000176 1 3 5.93 ? Height bmse000176 1 4 2.11 ? Height bmse000176 1 5 0.50 ? Height bmse000176 1 6 6.41 ? Height bmse000176 1 7 12.50 ? Height bmse000176 1 8 6.20 ? Height bmse000176 1 9 0.50 ? Height bmse000176 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.9149 ? ? ? ? bmse000176 1 2 1 2.8960 ? ? ? ? bmse000176 1 3 1 2.8770 ? ? ? ? bmse000176 1 4 1 2.8581 ? ? ? ? bmse000176 1 5 1 1.3486 ? ? ? ? bmse000176 1 6 1 1.2941 ? ? ? ? bmse000176 1 7 1 1.2752 ? ? ? ? bmse000176 1 8 1 1.2563 ? ? ? ? bmse000176 1 9 1 1.1888 ? ? ? ? bmse000176 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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 ? ? 2.9149 ? ? ? 1 1 1 ? ? bmse000176 1 2 1 ? ? 2.8960 ? ? ? 1 1 1 ? ? bmse000176 1 3 1 ? ? 2.8770 ? ? ? 1 1 1 ? ? bmse000176 1 4 1 ? ? 2.8581 ? ? ? 1 1 1 ? ? bmse000176 1 5 1 ? ? 1.3486 ? ? ? 1 1 1 ? ? bmse000176 1 6 1 ? ? 1.2941 ? ? ? 1 1 1 ? ? bmse000176 1 7 1 ? ? 1.2752 ? ? ? 1 1 1 ? ? bmse000176 1 8 1 ? ? 1.2563 ? ? ? 1 1 1 ? ? bmse000176 1 9 1 ? ? 1.1888 ? ? ? 1 1 1 ? ? bmse000176 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000176 1 2 ? ? bmse000176 1 3 ? ? bmse000176 1 4 ? ? bmse000176 1 5 ? ? bmse000176 1 6 ? ? bmse000176 1 7 ? ? bmse000176 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.294 ? Height bmse000176 1 2 0.916 ? Height bmse000176 1 3 0.934 ? Height bmse000176 1 4 0.326 ? Height bmse000176 1 5 0.974 ? Height bmse000176 1 6 2.007 ? Height bmse000176 1 7 0.987 ? Height bmse000176 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 2.914 ? bmse000176 1 2 1 2.895 ? bmse000176 1 3 1 2.876 ? bmse000176 1 4 1 2.857 ? bmse000176 1 5 1 1.293 ? bmse000176 1 6 1 1.274 ? bmse000176 1 7 1 1.255 ? bmse000176 1 stop_ save_ save_spectral_peak_HH_TOCSY _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HH_TOCSY _Spectral_peak_list.Entry_ID bmse000176 _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 2 _Spectral_peak_list.Experiment_name '2D [1H,1H]-TOCSY' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000176 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000176 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000176 2 3 $software_3 ? ? bmse000176 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000176 2 2 ? ? bmse000176 2 3 ? ? bmse000176 2 4 ? ? bmse000176 2 5 ? ? bmse000176 2 6 ? ? bmse000176 2 7 ? ? bmse000176 2 8 ? ? bmse000176 2 9 ? ? bmse000176 2 10 ? ? bmse000176 2 11 ? ? bmse000176 2 12 ? ? bmse000176 2 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 9.781105e+05 ? Height bmse000176 2 1 3.136332e+06 ? Volume bmse000176 2 2 4.068769e+06 ? Height bmse000176 2 2 2.712170e+07 ? Volume bmse000176 2 3 9.422071e+05 ? Height bmse000176 2 3 2.777714e+06 ? Volume bmse000176 2 4 4.323674e+06 ? Height bmse000176 2 4 3.171392e+07 ? Volume bmse000176 2 5 9.897051e+05 ? Height bmse000176 2 5 3.126178e+06 ? Volume bmse000176 2 6 1.101462e+06 ? Height bmse000176 2 6 3.842159e+06 ? Volume bmse000176 2 7 1.585378e+06 ? Height bmse000176 2 7 9.900605e+06 ? Volume bmse000176 2 8 2.368300e+06 ? Height bmse000176 2 8 2.075125e+07 ? Volume bmse000176 2 9 9.600447e+05 ? Height bmse000176 2 9 4.816584e+06 ? Volume bmse000176 2 10 8.538810e+06 ? Height bmse000176 2 10 5.273705e+07 ? Volume bmse000176 2 11 1.588912e+06 ? Height bmse000176 2 11 1.071841e+07 ? Volume bmse000176 2 12 2.897728e+06 ? Height bmse000176 2 12 2.234451e+07 ? Volume bmse000176 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.278 ? ? 2.891 ? bmse000176 2 1 2 2.916 ? ? 2.547 ? bmse000176 2 2 1 2.896 ? ? 2.587 ? bmse000176 2 2 2 2.898 ? ? 2.461 ? bmse000176 2 3 1 1.280 ? ? 2.713 ? bmse000176 2 3 2 2.898 ? ? 2.513 ? bmse000176 2 4 1 2.895 ? ? 2.507 ? bmse000176 2 4 2 2.879 ? ? 2.660 ? bmse000176 2 5 1 1.278 ? ? 2.686 ? bmse000176 2 5 2 2.879 ? ? 2.566 ? bmse000176 2 6 1 1.277 ? ? 2.751 ? bmse000176 2 6 2 2.860 ? ? 2.961 ? bmse000176 2 7 1 2.897 ? ? 3.366 ? bmse000176 2 7 2 1.296 ? ? 2.222 ? bmse000176 2 8 1 1.280 ? ? 2.818 ? bmse000176 2 8 2 1.296 ? ? 2.302 ? bmse000176 2 9 1 2.898 ? ? 3.130 ? bmse000176 2 9 2 1.276 ? ? 2.728 ? bmse000176 2 10 1 1.279 ? ? 2.483 ? bmse000176 2 10 2 1.277 ? ? 2.584 ? bmse000176 2 11 1 2.898 ? ? 3.179 ? bmse000176 2 11 2 1.258 ? ? 2.682 ? bmse000176 2 12 1 1.278 ? ? 2.599 ? bmse000176 2 12 2 1.258 ? ? 2.838 ? bmse000176 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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 ? ? 1.278 ? ? ? 1 1 1 ? ? bmse000176 2 1 2 ? ? 2.916 ? ? ? 1 1 1 ? ? bmse000176 2 2 1 ? ? 2.896 ? ? ? 1 1 1 ? ? bmse000176 2 2 2 ? ? 2.898 ? ? ? 1 1 1 ? ? bmse000176 2 3 1 ? ? 1.280 ? ? ? 1 1 1 ? ? bmse000176 2 3 2 ? ? 2.898 ? ? ? 1 1 1 ? ? bmse000176 2 4 1 ? ? 2.895 ? ? ? 1 1 1 ? ? bmse000176 2 4 2 ? ? 2.879 ? ? ? 1 1 1 ? ? bmse000176 2 5 1 ? ? 1.278 ? ? ? 1 1 1 ? ? bmse000176 2 5 2 ? ? 2.879 ? ? ? 1 1 1 ? ? bmse000176 2 6 1 ? ? 1.277 ? ? ? 1 1 1 ? ? bmse000176 2 6 2 ? ? 2.860 ? ? ? 1 1 1 ? ? bmse000176 2 7 1 ? ? 2.897 ? ? ? 1 1 1 ? ? bmse000176 2 7 2 ? ? 1.296 ? ? ? 1 1 1 ? ? bmse000176 2 8 1 ? ? 1.280 ? ? ? 1 1 1 ? ? bmse000176 2 8 2 ? ? 1.296 ? ? ? 1 1 1 ? ? bmse000176 2 9 1 ? ? 2.898 ? ? ? 1 1 1 ? ? bmse000176 2 9 2 ? ? 1.276 ? ? ? 1 1 1 ? ? bmse000176 2 10 1 ? ? 1.279 ? ? ? 1 1 1 ? ? bmse000176 2 10 2 ? ? 1.277 ? ? ? 1 1 1 ? ? bmse000176 2 11 1 ? ? 2.898 ? ? ? 1 1 1 ? ? bmse000176 2 11 2 ? ? 1.258 ? ? ? 1 1 1 ? ? bmse000176 2 12 1 ? ? 1.278 ? ? ? 1 1 1 ? ? bmse000176 2 12 2 ? ? 1.258 ? ? ? 1 1 1 ? ? bmse000176 2 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 bmse000176 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000176 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000176 3 2 $software_4 ? ? bmse000176 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000176 3 2 ? ? bmse000176 3 3 ? ? bmse000176 3 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 1.23 ? Height bmse000176 3 2 12.50 ? Height bmse000176 3 3 11.49 ? Height bmse000176 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 168.4472 ? ? ? ? bmse000176 3 2 1 25.8692 ? ? ? ? bmse000176 3 3 1 15.8228 ? ? ? ? bmse000176 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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 ? ? 168.4472 ? ? ? 1 1 1 ? ? bmse000176 3 2 1 ? ? 25.8692 ? ? ? 1 1 1 ? ? bmse000176 3 3 1 ? ? 15.8228 ? ? ? 1 1 1 ? ? bmse000176 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000176 3 2 ? ? bmse000176 3 3 ? ? bmse000176 3 4 ? ? bmse000176 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 6.485 ? Height bmse000176 3 2 9.294 ? Height bmse000176 3 3 97.899 ? Height bmse000176 3 4 87.125 ? Height bmse000176 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 173.189 ? bmse000176 3 2 1 168.464 ? bmse000176 3 3 1 25.892 ? bmse000176 3 4 1 15.837 ? bmse000176 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 bmse000176 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000176 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000176 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000176 4 2 ? ? bmse000176 4 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 -8.50 ? Height bmse000176 4 2 5.78 ? Height bmse000176 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 25.8700 ? ? ? ? bmse000176 4 2 1 15.8222 ? ? ? ? bmse000176 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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 ? ? 25.8700 ? ? ? 1 1 1 ? ? bmse000176 4 2 1 ? ? 15.8222 ? ? ? 1 1 1 ? ? bmse000176 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 bmse000176 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000176 5 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000176 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000176 5 3 $software_3 ? ? bmse000176 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000176 5 2 ? ? bmse000176 5 3 ? ? bmse000176 5 4 ? ? bmse000176 5 5 ? ? bmse000176 5 6 ? ? bmse000176 5 7 ? ? bmse000176 5 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 9.346231e+07 ? Height bmse000176 5 1 4.903594e+08 ? Volume bmse000176 5 2 2.762079e+08 ? Height bmse000176 5 2 1.753156e+09 ? Volume bmse000176 5 3 2.915689e+08 ? Height bmse000176 5 3 1.665214e+09 ? Volume bmse000176 5 4 9.686568e+07 ? Height bmse000176 5 4 8.151880e+08 ? Volume bmse000176 5 5 2.008220e+08 ? Height bmse000176 5 5 1.553603e+09 ? Volume bmse000176 5 6 4.061468e+08 ? Height bmse000176 5 6 2.219762e+09 ? Volume bmse000176 5 7 1.864700e+08 ? Height bmse000176 5 7 1.343592e+09 ? Volume bmse000176 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 25.872 ? ? 2.222 ? bmse000176 5 1 2 2.920 ? ? 2.698 ? bmse000176 5 2 1 25.871 ? ? 2.233 ? bmse000176 5 2 2 2.900 ? ? 2.753 ? bmse000176 5 3 1 25.872 ? ? 2.290 ? bmse000176 5 3 2 2.881 ? ? 2.531 ? bmse000176 5 4 1 25.871 ? ? 2.251 ? bmse000176 5 4 2 2.863 ? ? 3.018 ? bmse000176 5 5 1 15.821 ? ? 2.193 ? bmse000176 5 5 2 1.299 ? ? 3.056 ? bmse000176 5 6 1 15.822 ? ? 2.270 ? bmse000176 5 6 2 1.280 ? ? 2.556 ? bmse000176 5 7 1 15.823 ? ? 2.227 ? bmse000176 5 7 2 1.261 ? ? 2.874 ? bmse000176 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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 ? ? 25.872 ? ? ? 1 1 1 ? ? bmse000176 5 1 2 ? ? 2.920 ? ? ? 1 1 1 ? ? bmse000176 5 2 1 ? ? 25.871 ? ? ? 1 1 1 ? ? bmse000176 5 2 2 ? ? 2.900 ? ? ? 1 1 1 ? ? bmse000176 5 3 1 ? ? 25.872 ? ? ? 1 1 1 ? ? bmse000176 5 3 2 ? ? 2.881 ? ? ? 1 1 1 ? ? bmse000176 5 4 1 ? ? 25.871 ? ? ? 1 1 1 ? ? bmse000176 5 4 2 ? ? 2.863 ? ? ? 1 1 1 ? ? bmse000176 5 5 1 ? ? 15.821 ? ? ? 1 1 1 ? ? bmse000176 5 5 2 ? ? 1.299 ? ? ? 1 1 1 ? ? bmse000176 5 6 1 ? ? 15.822 ? ? ? 1 1 1 ? ? bmse000176 5 6 2 ? ? 1.280 ? ? ? 1 1 1 ? ? bmse000176 5 7 1 ? ? 15.823 ? ? ? 1 1 1 ? ? bmse000176 5 7 2 ? ? 1.261 ? ? ? 1 1 1 ? ? bmse000176 5 stop_ save_