data_bmse000171 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000171 _Entry.Title 1_amino_1_phenylmethyl_phosphonic_acid _Entry.Version_type original _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2007-07-16 _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 1_amino_1_phenylmethyl_phosphonic_acid 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 ? ? bmse000171 2 Ian Lewis ? ? bmse000171 3 Mark Anderson E. ? bmse000171 4 John Markley L. ? bmse000171 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000171 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" bmse000171 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000171 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000171 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000171 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000171 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000171 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000171 _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. ? bmse000171 1 2 T. Barrett T. ? ? bmse000171 1 3 D. Benson D. A. ? bmse000171 1 4 S. Bryant S. H. ? bmse000171 1 5 K. Canese K. ? ? bmse000171 1 6 V. Chetvenin V. ? ? bmse000171 1 7 D. Church D. M. ? bmse000171 1 8 M. DiCuccio M. ? ? bmse000171 1 9 R. Edgar R. ? ? bmse000171 1 10 S. Federhen S. ? ? bmse000171 1 11 L. Geer L. Y. ? bmse000171 1 12 W. Helmberg W. ? ? bmse000171 1 13 Y. Kapustin Y. ? ? bmse000171 1 14 D. Kenton D. L. ? bmse000171 1 15 O. Khovayko O. ? ? bmse000171 1 16 D. Lipman D. J. ? bmse000171 1 17 T. Madden T. L. ? bmse000171 1 18 D. Maglott D. R. ? bmse000171 1 19 J. Ostell J. ? ? bmse000171 1 20 K. Pruitt K. D. ? bmse000171 1 21 G. Schuler G. D. ? bmse000171 1 22 L. Schriml L. M. ? bmse000171 1 23 E. Sequeira E. ? ? bmse000171 1 24 S. Sherry S. T. ? bmse000171 1 25 K. Sirotkin K. ? ? bmse000171 1 26 A. Souvorov A. ? ? bmse000171 1 27 G. Starchenko G. ? ? bmse000171 1 28 T. Suzek T. O. ? bmse000171 1 29 R. Tatusov R. ? ? bmse000171 1 30 T. Tatusova T. A. ? bmse000171 1 31 L. Bagner L. ? ? bmse000171 1 32 E. Yaschenko E. ? ? bmse000171 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000171 _Assembly.ID 1 _Assembly.Name 1_amino_1_phenylmethyl_phosphonic_acid _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 1_amino_1_phenylmethyl_phosphonic_acid 1 $1_amino_1_phenylmethyl_phosphonic_acid yes native no no "." "." "." bmse000171 1 stop_ save_ save_1_amino_1_phenylmethyl_phosphonic_acid _Entity.Sf_category entity _Entity.Sf_framecode 1_amino_1_phenylmethyl_phosphonic_acid _Entity.Entry_ID bmse000171 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '(1-amino-1-phenylmethyl)phosphonic 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 bmse000171 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000171 _Chem_comp.ID 1 _Chem_comp.Name '(1-amino-1-phenylmethyl)phosphonic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/f/h9-10H ; _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 'C7 H10 N O3 P' _Chem_comp.Formula_weight 187.1329610000 _Chem_comp.Formula_mono_iso_wt_nat 187.039829703 _Chem_comp.Formula_mono_iso_wt_13C 194.063313567 _Chem_comp.Formula_mono_iso_wt_15N 188.036864596 _Chem_comp.Formula_mono_iso_wt_13C_15N 194.063313567 _Chem_comp.Image_file_name ; standards/1_amino_1_phenylmethyl_phosphonic_acid/lit/675736.png ; _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/1_amino_1_phenylmethyl_phosphonic_acid/lit/675736.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 "(Aminophenylmethyl)phosphonic acid" synonym bmse000171 1 "Phosphonic acid, (alpha-aminobenzyl)- (6CI,8CI)" synonym bmse000171 1 "(alpha-Aminobenzyl)phosphonic acid" synonym bmse000171 1 "BRN 2049498" synonym bmse000171 1 "Phosphonic acid, (aminophenylmethyl)-" synonym bmse000171 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 "(amino-phenyl-methyl)phosphonic acid" IUPAC bmse000171 1 "(amino-phenyl-methyl)phosphonic acid" IUPAC_TRADITIONAL bmse000171 1 "(amino-phenyl-methyl)phosphonic acid" IUPAC_CAS bmse000171 1 "(amino-phenyl-methyl)phosphonic acid" IUPAC_OPENEYE bmse000171 1 "(amino-phenyl-methyl)phosphonic acid" IUPAC_SYSTEMATIC bmse000171 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C1=CC=C(C=C1)C(N)P(=O)(O)O bmse000171 1 Canonical C1=CC=C(C=C1)C(N)P(=O)(O)O bmse000171 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 H1 H ? ? ? ? 3.4030 -3.0715 bmse000171 1 H2 H ? ? ? ? 4.8059 -2.2615 bmse000171 1 H3 H ? ? ? ? 2.0000 -2.2615 bmse000171 1 H4 H ? ? ? ? 4.8059 -0.6415 bmse000171 1 H5 H ? ? ? ? 2.0000 -0.6415 bmse000171 1 H6 H ? ? ? ? 2.7101 0.1485 bmse000171 1 H7 H ? ? ? ? 2.0000 0.7385 bmse000171 1 H8 H ? ? ? ? 2.5369 1.6685 bmse000171 1 H9 H ? ? ? ? 5.1350 2.1685 bmse000171 1 H10 H ? ? ? ? 4.0790 2.4515 bmse000171 1 C11 C ? ? ? ? 3.4030 -2.4515 bmse000171 1 C12 C ? ? ? ? 4.2690 -1.9515 bmse000171 1 C13 C ? ? ? ? 2.5369 -1.9515 bmse000171 1 C14 C ? ? ? ? 4.2690 -0.9515 bmse000171 1 C15 C ? ? ? ? 2.5369 -0.9515 bmse000171 1 C16 C ? ? ? ? 3.4030 -0.4515 bmse000171 1 C17 C ? ? ? ? 3.4030 0.5485 bmse000171 1 N18 N ? ? ? ? 2.5369 1.0485 bmse000171 1 O19 O ? ? ? ? 4.7690 0.1825 bmse000171 1 O20 O ? ? ? ? 5.1350 1.5485 bmse000171 1 O21 O ? ? ? ? 3.7690 1.9145 bmse000171 1 P22 P ? ? ? ? 4.2690 1.0485 bmse000171 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 BMRB bmse000171 1 H2 H2 BMRB bmse000171 1 H3 H3 BMRB bmse000171 1 H4 H4 BMRB bmse000171 1 H5 H5 BMRB bmse000171 1 H6 H6 BMRB bmse000171 1 H7 H7 BMRB bmse000171 1 H8 H8 BMRB bmse000171 1 H9 H9 BMRB bmse000171 1 H10 H10 BMRB bmse000171 1 C11 C11 BMRB bmse000171 1 C12 C12 BMRB bmse000171 1 C13 C13 BMRB bmse000171 1 C14 C14 BMRB bmse000171 1 C15 C15 BMRB bmse000171 1 C16 C16 BMRB bmse000171 1 C17 C17 BMRB bmse000171 1 N18 N18 BMRB bmse000171 1 O19 O19 BMRB bmse000171 1 O20 O20 BMRB bmse000171 1 O21 O21 BMRB bmse000171 1 P22 P22 BMRB bmse000171 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 H1 C11 ? bmse000171 1 2 covalent SING H2 C12 ? bmse000171 1 3 covalent SING H3 C13 ? bmse000171 1 4 covalent SING H4 C14 ? bmse000171 1 5 covalent SING H5 C15 ? bmse000171 1 6 covalent SING H6 C17 ? bmse000171 1 7 covalent SING H7 N18 ? bmse000171 1 8 covalent SING H8 N18 ? bmse000171 1 9 covalent SING H9 O20 ? bmse000171 1 10 covalent SING H10 O21 ? bmse000171 1 11 covalent DOUB C11 C12 ? bmse000171 1 12 covalent SING C11 C13 ? bmse000171 1 13 covalent SING C12 C14 ? bmse000171 1 14 covalent DOUB C13 C15 ? bmse000171 1 15 covalent DOUB C14 C16 ? bmse000171 1 16 covalent SING C15 C16 ? bmse000171 1 17 covalent SING C16 C17 ? bmse000171 1 18 covalent SING C17 N18 ? bmse000171 1 19 covalent SING C17 P22 ? bmse000171 1 20 covalent DOUB O19 P22 ? bmse000171 1 21 covalent SING O20 P22 ? bmse000171 1 22 covalent SING O21 P22 ? bmse000171 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 675736 sid ? "(1-amino-1-phenylmethyl)phosphonic acid" ? "matching entry" ? bmse000171 1 no PubChem 98449 cid ? "(1-amino-1-phenylmethyl)phosphonic acid" ? "matching entry" ? bmse000171 1 no "CAS Registry" 18108-22-0 "registry number" ? "(1-amino-1-phenylmethyl)phosphonic acid" ? "matching entry" ? bmse000171 1 no "Beilstein Handbook Reference" 4-07-00-00555 ? ? "(1-amino-1-phenylmethyl)phosphonic acid" ? "matching entry" ? bmse000171 1 no NSC 133874 ? ? "(1-amino-1-phenylmethyl)phosphonic acid" ? "matching entry" ? bmse000171 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 bmse000171 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000171 _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 "(Aminophenylmethyl)phosphonic acid" "natural abundance" 1 $1_amino_1_phenylmethyl_phosphonic_acid ? Solute 100 ? ? mM ? Acros "(1-amino-1-phenylmethyl)phosphonic acid" 344910010 bmse000171 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000171 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000171 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000171 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000171 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 bmse000171 _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 bmse000171 1 temperature 298 ? K bmse000171 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000171 _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" ? ? bmse000171 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000171 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000171 _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" ? ? bmse000171 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000171 2 Processing bmse000171 2 "Data analysis" bmse000171 2 "Peak picking" bmse000171 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000171 _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" ? ? bmse000171 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000171 3 "Peak picking" bmse000171 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000171 _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 bmse000171 _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 ? ? bmse000171 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000171 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000171 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000171 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000171 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000171 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 ? bmse000171 1 1 1H.list "Peak lists" peak_lists ? bmse000171 1 1 1H.png "Spectral image" spectra_png ? bmse000171 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000171 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000171 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000171 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000171 1 3 13C.list "Peak lists" peak_lists ? bmse000171 1 3 13C.png "Spectral image" spectra_png ? bmse000171 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000171 1 4 DEPT_90.list "Peak lists" peak_lists ? bmse000171 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000171 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000171 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000171 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000171 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000171 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000171 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000171 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 bmse000171 _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 ? ? ? bmse000171 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000171 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 bmse000171 _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 ? ? bmse000171 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 2 $software_2 ? ? bmse000171 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 1 2 ? ? bmse000171 1 3 ? ? bmse000171 1 4 ? ? bmse000171 1 5 ? ? bmse000171 1 6 ? ? bmse000171 1 7 ? ? bmse000171 1 8 ? ? bmse000171 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 12.50 ? Height bmse000171 1 2 7.47 ? Height bmse000171 1 3 3.10 ? Height bmse000171 1 4 2.04 ? Height bmse000171 1 5 0.55 ? Height bmse000171 1 6 1.12 ? Height bmse000171 1 7 4.49 ? Height bmse000171 1 8 4.56 ? Height bmse000171 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 7.4467 ? ? ? ? bmse000171 1 2 1 7.4306 ? ? ? ? bmse000171 1 3 1 7.4107 ? ? ? ? bmse000171 1 4 1 7.3849 ? ? ? ? bmse000171 1 5 1 4.8590 ? ? ? ? bmse000171 1 6 1 4.7747 ? ? ? ? bmse000171 1 7 1 4.2387 ? ? ? ? bmse000171 1 8 1 4.2017 ? ? ? ? bmse000171 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 ? ? 7.4467 ? ? ? 1 1 1 ? ? bmse000171 1 2 1 ? ? 7.4306 ? ? ? 1 1 1 ? ? bmse000171 1 3 1 ? ? 7.4107 ? ? ? 1 1 1 ? ? bmse000171 1 4 1 ? ? 7.3849 ? ? ? 1 1 1 ? ? bmse000171 1 5 1 ? ? 4.8590 ? ? ? 1 1 1 ? ? bmse000171 1 6 1 ? ? 4.7747 ? ? ? 1 1 1 ? ? bmse000171 1 7 1 ? ? 4.2387 ? ? ? 1 1 1 ? ? bmse000171 1 8 1 ? ? 4.2017 ? ? ? 1 1 1 ? ? bmse000171 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 bmse000171 _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 ? ? bmse000171 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000171 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 ? ? bmse000171 2 3 $software_3 ? ? bmse000171 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 2 2 ? ? bmse000171 2 3 ? ? bmse000171 2 4 ? ? bmse000171 2 5 ? ? bmse000171 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 5.052179e+07 ? Height bmse000171 2 1 4.638477e+08 ? Volume bmse000171 2 2 1.413019e+07 ? Height bmse000171 2 2 3.244514e+08 ? Volume bmse000171 2 3 1.993371e+08 ? Height bmse000171 2 3 1.016494e+09 ? Volume bmse000171 2 4 1.753081e+07 ? Height bmse000171 2 4 7.948922e+07 ? Volume bmse000171 2 5 1.761114e+07 ? Height bmse000171 2 5 8.019864e+07 ? Volume bmse000171 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 7.452 ? ? 2.718 ? bmse000171 2 1 2 7.451 ? ? 3.008 ? bmse000171 2 2 1 7.457 ? ? 2.817 ? bmse000171 2 2 2 7.412 ? ? 4.897 ? bmse000171 2 3 1 4.815 ? ? 2.269 ? bmse000171 2 3 2 4.814 ? ? 2.687 ? bmse000171 2 4 1 4.242 ? ? 2.352 ? bmse000171 2 4 2 4.244 ? ? 2.584 ? bmse000171 2 5 1 4.206 ? ? 2.451 ? bmse000171 2 5 2 4.207 ? ? 2.533 ? bmse000171 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 ? ? 7.452 ? ? ? 1 1 1 ? ? bmse000171 2 1 2 ? ? 7.451 ? ? ? 1 1 1 ? ? bmse000171 2 2 1 ? ? 7.457 ? ? ? 1 1 1 ? ? bmse000171 2 2 2 ? ? 7.412 ? ? ? 1 1 1 ? ? bmse000171 2 3 1 ? ? 4.815 ? ? ? 1 1 1 ? ? bmse000171 2 3 2 ? ? 4.814 ? ? ? 1 1 1 ? ? bmse000171 2 4 1 ? ? 4.242 ? ? ? 1 1 1 ? ? bmse000171 2 4 2 ? ? 4.244 ? ? ? 1 1 1 ? ? bmse000171 2 5 1 ? ? 4.206 ? ? ? 1 1 1 ? ? bmse000171 2 5 2 ? ? 4.207 ? ? ? 1 1 1 ? ? bmse000171 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 bmse000171 _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 ? ? bmse000171 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 2 $software_2 ? ? bmse000171 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 3 2 ? ? bmse000171 3 3 ? ? bmse000171 3 4 ? ? bmse000171 3 5 ? ? bmse000171 3 6 ? ? bmse000171 3 7 ? ? bmse000171 3 8 ? ? bmse000171 3 9 ? ? bmse000171 3 10 ? ? bmse000171 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 2.24 ? Height bmse000171 3 2 2.37 ? Height bmse000171 3 3 12.50 ? Height bmse000171 3 4 12.49 ? Height bmse000171 3 5 5.71 ? Height bmse000171 3 6 5.71 ? Height bmse000171 3 7 10.88 ? Height bmse000171 3 8 11.19 ? Height bmse000171 3 9 5.52 ? Height bmse000171 3 10 5.41 ? Height bmse000171 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 1 137.9087 ? ? ? ? bmse000171 3 2 1 137.8673 ? ? ? ? bmse000171 3 3 1 131.3760 ? ? ? ? bmse000171 3 4 1 131.3613 ? ? ? ? bmse000171 3 5 1 130.6990 ? ? ? ? bmse000171 3 6 1 130.6797 ? ? ? ? bmse000171 3 7 1 130.3647 ? ? ? ? bmse000171 3 8 1 130.3201 ? ? ? ? bmse000171 3 9 1 58.3213 ? ? ? ? bmse000171 3 10 1 57.0571 ? ? ? ? bmse000171 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 ? ? 137.9087 ? ? ? 1 1 1 ? ? bmse000171 3 2 1 ? ? 137.8673 ? ? ? 1 1 1 ? ? bmse000171 3 3 1 ? ? 131.3760 ? ? ? 1 1 1 ? ? bmse000171 3 4 1 ? ? 131.3613 ? ? ? 1 1 1 ? ? bmse000171 3 5 1 ? ? 130.6990 ? ? ? 1 1 1 ? ? bmse000171 3 6 1 ? ? 130.6797 ? ? ? 1 1 1 ? ? bmse000171 3 7 1 ? ? 130.3647 ? ? ? 1 1 1 ? ? bmse000171 3 8 1 ? ? 130.3201 ? ? ? 1 1 1 ? ? bmse000171 3 9 1 ? ? 58.3213 ? ? ? 1 1 1 ? ? bmse000171 3 10 1 ? ? 57.0571 ? ? ? 1 1 1 ? ? bmse000171 3 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 bmse000171 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _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 ? ? bmse000171 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 ? ? bmse000171 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 4 2 ? ? bmse000171 4 3 ? ? bmse000171 4 4 ? ? bmse000171 4 5 ? ? bmse000171 4 6 ? ? bmse000171 4 7 ? ? bmse000171 4 8 ? ? bmse000171 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 11.11 ? Height bmse000171 4 2 11.52 ? Height bmse000171 4 3 5.61 ? Height bmse000171 4 4 5.00 ? Height bmse000171 4 5 11.59 ? Height bmse000171 4 6 11.51 ? Height bmse000171 4 7 5.88 ? Height bmse000171 4 8 5.67 ? Height bmse000171 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 1 131.3774 ? ? ? ? bmse000171 4 2 1 131.3623 ? ? ? ? bmse000171 4 3 1 130.7014 ? ? ? ? bmse000171 4 4 1 130.6820 ? ? ? ? bmse000171 4 5 1 130.3672 ? ? ? ? bmse000171 4 6 1 130.3224 ? ? ? ? bmse000171 4 7 1 58.3236 ? ? ? ? bmse000171 4 8 1 57.0596 ? ? ? ? bmse000171 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 ? ? 131.3774 ? ? ? 1 1 1 ? ? bmse000171 4 2 1 ? ? 131.3623 ? ? ? 1 1 1 ? ? bmse000171 4 3 1 ? ? 130.7014 ? ? ? 1 1 1 ? ? bmse000171 4 4 1 ? ? 130.6820 ? ? ? 1 1 1 ? ? bmse000171 4 5 1 ? ? 130.3672 ? ? ? 1 1 1 ? ? bmse000171 4 6 1 ? ? 130.3224 ? ? ? 1 1 1 ? ? bmse000171 4 7 1 ? ? 58.3236 ? ? ? 1 1 1 ? ? bmse000171 4 8 1 ? ? 57.0596 ? ? ? 1 1 1 ? ? bmse000171 4 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 bmse000171 _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 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 ? ? bmse000171 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 2 $software_2 ? ? bmse000171 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 5 2 ? ? bmse000171 5 3 ? ? bmse000171 5 4 ? ? bmse000171 5 5 ? ? bmse000171 5 6 ? ? bmse000171 5 7 ? ? bmse000171 5 8 ? ? bmse000171 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 7.88 ? Height bmse000171 5 2 8.19 ? Height bmse000171 5 3 4.11 ? Height bmse000171 5 4 3.76 ? Height bmse000171 5 5 8.50 ? Height bmse000171 5 6 8.20 ? Height bmse000171 5 7 4.18 ? Height bmse000171 5 8 4.00 ? Height bmse000171 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 1 131.3777 ? ? ? ? bmse000171 5 2 1 131.3623 ? ? ? ? bmse000171 5 3 1 130.7013 ? ? ? ? bmse000171 5 4 1 130.6823 ? ? ? ? bmse000171 5 5 1 130.3672 ? ? ? ? bmse000171 5 6 1 130.3224 ? ? ? ? bmse000171 5 7 1 58.3240 ? ? ? ? bmse000171 5 8 1 57.0602 ? ? ? ? bmse000171 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 ? ? 131.3777 ? ? ? 1 1 1 ? ? bmse000171 5 2 1 ? ? 131.3623 ? ? ? 1 1 1 ? ? bmse000171 5 3 1 ? ? 130.7013 ? ? ? 1 1 1 ? ? bmse000171 5 4 1 ? ? 130.6823 ? ? ? 1 1 1 ? ? bmse000171 5 5 1 ? ? 130.3672 ? ? ? 1 1 1 ? ? bmse000171 5 6 1 ? ? 130.3224 ? ? ? 1 1 1 ? ? bmse000171 5 7 1 ? ? 58.3240 ? ? ? 1 1 1 ? ? bmse000171 5 8 1 ? ? 57.0602 ? ? ? 1 1 1 ? ? bmse000171 5 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 bmse000171 _Spectral_peak_list.ID 6 _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 ? ? bmse000171 6 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000171 6 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 ? ? bmse000171 6 3 $software_3 ? ? bmse000171 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000171 6 2 ? ? bmse000171 6 3 ? ? bmse000171 6 4 ? ? bmse000171 6 5 ? ? bmse000171 6 6 ? ? bmse000171 6 7 ? ? bmse000171 6 8 ? ? bmse000171 6 9 ? ? bmse000171 6 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 8.073033e+08 ? Height bmse000171 6 1 6.001363e+09 ? Volume bmse000171 6 2 1.157614e+09 ? Height bmse000171 6 2 8.680017e+09 ? Volume bmse000171 6 3 6.210899e+08 ? Height bmse000171 6 3 5.541175e+09 ? Volume bmse000171 6 4 1.523493e+08 ? Height bmse000171 6 4 1.965339e+09 ? Volume bmse000171 6 5 4.059206e+08 ? Height bmse000171 6 5 5.489220e+09 ? Volume bmse000171 6 6 2.717427e+08 ? Height bmse000171 6 6 4.300721e+09 ? Volume bmse000171 6 7 3.206858e+08 ? Height bmse000171 6 7 4.959338e+09 ? Volume bmse000171 6 8 5.762143e+08 ? Height bmse000171 6 8 2.728580e+09 ? Volume bmse000171 6 9 5.366986e+08 ? Height bmse000171 6 9 2.752487e+09 ? Volume bmse000171 6 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 1 131.370 ? ? 2.466 ? bmse000171 6 1 2 7.452 ? ? 2.936 ? bmse000171 6 2 1 130.348 ? ? 2.534 ? bmse000171 6 2 2 7.452 ? ? 2.965 ? bmse000171 6 3 1 131.372 ? ? 2.489 ? bmse000171 6 3 2 7.435 ? ? 3.250 ? bmse000171 6 4 1 130.691 ? ? 2.487 ? bmse000171 6 4 2 7.439 ? ? 4.309 ? bmse000171 6 5 1 131.375 ? ? 2.352 ? bmse000171 6 5 2 7.415 ? ? 4.625 ? bmse000171 6 6 1 130.686 ? ? 2.406 ? bmse000171 6 6 2 7.405 ? ? 6.332 ? bmse000171 6 7 1 130.688 ? ? 2.169 ? bmse000171 6 7 2 7.391 ? ? 6.689 ? bmse000171 6 8 1 57.070 ? ? 2.416 ? bmse000171 6 8 2 4.244 ? ? 2.541 ? bmse000171 6 9 1 58.331 ? ? 2.464 ? bmse000171 6 9 2 4.207 ? ? 2.551 ? bmse000171 6 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 ? ? 131.370 ? ? ? 1 1 1 ? ? bmse000171 6 1 2 ? ? 7.452 ? ? ? 1 1 1 ? ? bmse000171 6 2 1 ? ? 130.348 ? ? ? 1 1 1 ? ? bmse000171 6 2 2 ? ? 7.452 ? ? ? 1 1 1 ? ? bmse000171 6 3 1 ? ? 131.372 ? ? ? 1 1 1 ? ? bmse000171 6 3 2 ? ? 7.435 ? ? ? 1 1 1 ? ? bmse000171 6 4 1 ? ? 130.691 ? ? ? 1 1 1 ? ? bmse000171 6 4 2 ? ? 7.439 ? ? ? 1 1 1 ? ? bmse000171 6 5 1 ? ? 131.375 ? ? ? 1 1 1 ? ? bmse000171 6 5 2 ? ? 7.415 ? ? ? 1 1 1 ? ? bmse000171 6 6 1 ? ? 130.686 ? ? ? 1 1 1 ? ? bmse000171 6 6 2 ? ? 7.405 ? ? ? 1 1 1 ? ? bmse000171 6 7 1 ? ? 130.688 ? ? ? 1 1 1 ? ? bmse000171 6 7 2 ? ? 7.391 ? ? ? 1 1 1 ? ? bmse000171 6 8 1 ? ? 57.070 ? ? ? 1 1 1 ? ? bmse000171 6 8 2 ? ? 4.244 ? ? ? 1 1 1 ? ? bmse000171 6 9 1 ? ? 58.331 ? ? ? 1 1 1 ? ? bmse000171 6 9 2 ? ? 4.207 ? ? ? 1 1 1 ? ? bmse000171 6 stop_ save_