data_bmse000002 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000002 _Entry.Title 2_3_diphospho_D_glyceric_acid _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_3_diphospho_D_glyceric_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 ? ? bmse000002 2 Ian Lewis ? ? bmse000002 3 Gareth Westler ? ? bmse000002 4 Mark Anderson E. ? bmse000002 5 John Markley L. ? bmse000002 stop_ loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolomics "Madison Metabolomics Consortium" MMC bmse000002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID ? ? bmse000002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID ? ? bmse000002 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" bmse000002 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000002 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000002 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000002 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000002 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000002 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000002 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000002 _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. ? bmse000002 1 2 T. Barrett T. ? ? bmse000002 1 3 D. Benson D. A. ? bmse000002 1 4 S. Bryant S. H. ? bmse000002 1 5 K. Canese K. ? ? bmse000002 1 6 V. Chetvenin V. ? ? bmse000002 1 7 D. Church D. M. ? bmse000002 1 8 M. DiCuccio M. ? ? bmse000002 1 9 R. Edgar R. ? ? bmse000002 1 10 S. Federhen S. ? ? bmse000002 1 11 L. Geer L. Y. ? bmse000002 1 12 W. Helmberg W. ? ? bmse000002 1 13 Y. Kapustin Y. ? ? bmse000002 1 14 D. Kenton D. L. ? bmse000002 1 15 O. Khovayko O. ? ? bmse000002 1 16 D. Lipman D. J. ? bmse000002 1 17 T. Madden T. L. ? bmse000002 1 18 D. Maglott D. R. ? bmse000002 1 19 J. Ostell J. ? ? bmse000002 1 20 K. Pruitt K. D. ? bmse000002 1 21 G. Schuler G. D. ? bmse000002 1 22 L. Schriml L. M. ? bmse000002 1 23 E. Sequeira E. ? ? bmse000002 1 24 S. Sherry S. T. ? bmse000002 1 25 K. Sirotkin K. ? ? bmse000002 1 26 A. Souvorov A. ? ? bmse000002 1 27 G. Starchenko G. ? ? bmse000002 1 28 T. Suzek T. O. ? bmse000002 1 29 R. Tatusov R. ? ? bmse000002 1 30 T. Tatusova T. A. ? bmse000002 1 31 L. Bagner L. ? ? bmse000002 1 32 E. Yaschenko E. ? ? bmse000002 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000002 _Assembly.ID 1 _Assembly.Name 2_3_diphospho_D_glyceric_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 2_3_diphospho_D_glyceric_acid 1 $2_3_diphospho_D_glyceric_acid yes native no no "." "." "." bmse000002 1 stop_ save_ save_2_3_diphospho_D_glyceric_acid _Entity.Sf_category entity _Entity.Sf_framecode 2_3_diphospho_D_glyceric_acid _Entity.Entry_ID bmse000002 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '2,3-diphospho-D-glyceric 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 bmse000002 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000002 _Chem_comp.ID 1 _Chem_comp.Name '2,3-diphospho-D-glyceric acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1/f/h4,6-7,9-10H ; _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 'C3 H8 O10 P2' _Chem_comp.Formula_weight 266.0371420000 _Chem_comp.Formula_mono_iso_wt_nat 265.959269498 _Chem_comp.Formula_mono_iso_wt_13C 268.969334011 _Chem_comp.Formula_mono_iso_wt_15N 265.959269498 _Chem_comp.Formula_mono_iso_wt_13C_15N 268.969334011 _Chem_comp.Image_file_name ; standards/2_3_diphospho_D_glyceric_acid/lit/4387.png ; _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name ; standards/2_3_diphospho_D_glyceric_acid/lit/4387.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 2,3-Bisphospho-D-glycerate synonym bmse000002 1 "D-Greenwald ester" synonym bmse000002 1 DPG synonym bmse000002 1 2,3-Disphospho-D-glycerate synonym bmse000002 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 "(2R)-2,3-diphosphonooxypropanoic acid" IUPAC bmse000002 1 "(2R)-2,3-diphosphonooxypropanoic acid" IUPAC_TRADITIONAL bmse000002 1 "(2R)-2,3-diphosphonooxypropanoic acid" IUPAC_CAS bmse000002 1 "(2R)-2,3-diphosphonooxypropanoic acid" IUPAC_OPENEYE bmse000002 1 "(2R)-2,3-diphosphonooxypropanoic acid" IUPAC_SYSTEMATIC bmse000002 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O bmse000002 1 Canonical C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O bmse000002 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 P1 P ? ? ? ? 3.4030 1.1550 bmse000002 1 O2 O ? ? ? ? 4.2690 1.6550 bmse000002 1 O3 O ? ? ? ? 2.5369 0.6550 bmse000002 1 O4 O ? ? ? ? 2.9030 2.0210 bmse000002 1 O5 O ? ? ? ? 3.9030 0.2890 bmse000002 1 C6 C ? ? ? ? 5.1350 1.1550 bmse000002 1 C7 C ? ? ? ? 6.0010 1.6550 bmse000002 1 C8 C ? ? ? ? 5.1350 0.1550 bmse000002 1 O9 O ? ? ? ? 6.8671 1.1550 bmse000002 1 O10 O ? ? ? ? 6.0010 2.6550 bmse000002 1 O11 O ? ? ? ? 6.0010 -0.3450 bmse000002 1 P12 P ? ? ? ? 6.0010 -1.3450 bmse000002 1 O13 O ? ? ? ? 6.0010 -2.3450 bmse000002 1 O14 O ? ? ? ? 7.0010 -1.3450 bmse000002 1 O15 O ? ? ? ? 5.0010 -1.3450 bmse000002 1 H16 H ? ? ? ? 2.0000 0.9650 bmse000002 1 H17 H ? ? ? ? 3.2130 2.5580 bmse000002 1 H18 H ? ? ? ? 5.1350 1.7750 bmse000002 1 H19 H ? ? ? ? 4.5244 0.2627 bmse000002 1 H20 H ? ? ? ? 4.9230 -0.4276 bmse000002 1 H21 H ? ? ? ? 7.4040 1.4650 bmse000002 1 H22 H ? ? ? ? 6.5380 -2.6550 bmse000002 1 H23 H ? ? ? ? 7.3110 -1.8819 bmse000002 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000002 1 O2 O2 BMRB bmse000002 1 O3 O3 BMRB bmse000002 1 O4 O4 BMRB bmse000002 1 O5 O5 BMRB bmse000002 1 C6 C6 BMRB bmse000002 1 C7 C7 BMRB bmse000002 1 C8 C8 BMRB bmse000002 1 O9 O9 BMRB bmse000002 1 O10 O10 BMRB bmse000002 1 O11 O11 BMRB bmse000002 1 P12 P12 BMRB bmse000002 1 O13 O13 BMRB bmse000002 1 O14 O14 BMRB bmse000002 1 O15 O15 BMRB bmse000002 1 H16 H16 BMRB bmse000002 1 H17 H17 BMRB bmse000002 1 H18 H18 BMRB bmse000002 1 H19 H19 BMRB bmse000002 1 H20 H20 BMRB bmse000002 1 H21 H21 BMRB bmse000002 1 H22 H22 BMRB bmse000002 1 H23 H23 BMRB bmse000002 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 P1 O2 ? bmse000002 1 2 covalent SING P1 O3 ? bmse000002 1 3 covalent SING P1 O4 ? bmse000002 1 4 covalent DOUB P1 O5 ? bmse000002 1 5 covalent SING C6 O2 ? bmse000002 1 6 covalent SING O3 H16 ? bmse000002 1 7 covalent SING O4 H17 ? bmse000002 1 8 covalent SING C6 C7 ? bmse000002 1 9 covalent SING C6 C8 ? bmse000002 1 10 covalent SING C6 H18 ? bmse000002 1 11 covalent SING C7 O9 ? bmse000002 1 12 covalent DOUB C7 O10 ? bmse000002 1 13 covalent SING C8 O11 ? bmse000002 1 14 covalent SING C8 H19 ? bmse000002 1 15 covalent SING C8 H20 ? bmse000002 1 16 covalent SING O9 H21 ? bmse000002 1 17 covalent SING O11 P12 ? bmse000002 1 18 covalent SING P12 O13 ? bmse000002 1 19 covalent SING P12 O14 ? bmse000002 1 20 covalent DOUB P12 O15 ? bmse000002 1 21 covalent SING O13 H22 ? bmse000002 1 22 covalent SING O14 H23 ? bmse000002 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 4387 sid ? "2,3-diphospho-D-glyceric acid" ? "matching entry" ? bmse000002 1 no PubChem 186004 cid ? "2,3-diphospho-D-glyceric acid" ? "matching entry" ? bmse000002 1 no KEGG C01159 "compound ID" ? "2,3-diphospho-D-glyceric acid" ? "matching entry" ? bmse000002 1 no CHEBI 17720 ? ? "2,3-diphospho-D-glyceric acid" ? "matching entry" ? bmse000002 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 bmse000002 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000002 _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 2,3-Bisphospho-D-glycerate "natural abundance" 1 $2_3_diphospho_D_glyceric_acid ? Solute 100 ? ? mM ? Sigma "2,3-diphospho-D-glyceric acid pentasodium salt" d5764 bmse000002 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000002 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000002 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000002 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000002 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 bmse000002 _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 bmse000002 1 temperature 298 ? K bmse000002 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000002 _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" ? ? bmse000002 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000002 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000002 _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" ? ? bmse000002 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000002 2 Processing bmse000002 2 "Data analysis" bmse000002 2 "Peak picking" bmse000002 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000002 _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" ? ? bmse000002 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000002 3 "Peak picking" bmse000002 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000002 _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." ? ? bmse000002 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000002 4 "Peak picking" bmse000002 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000002 _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 bmse000002 _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 ? ? bmse000002 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000002 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000002 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000002 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000002 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000002 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 ? bmse000002 1 1 1H.list "Peak lists" peak_lists ? bmse000002 1 1 1H.png "Spectral image" spectra_png ? bmse000002 1 2 ? "Time-domain (raw spectral data)" HH_TOCSY ? bmse000002 1 2 HH_TOCSY.list "Peak lists" peak_lists ? bmse000002 1 2 HH_TOCSY.png "Spectral image" spectra_png ? bmse000002 1 3 ? "Time-domain (raw spectral data)" 13C ? bmse000002 1 3 13C.list "Peak lists" peak_lists ? bmse000002 1 3 13C.png "Spectral image" spectra_png ? bmse000002 1 4 ? "Time-domain (raw spectral data)" DEPT_90 ? bmse000002 1 4 DEPT_90.list "Peak lists" peak_lists ? bmse000002 1 4 DEPT_90.png "Spectral image" spectra_png ? bmse000002 1 5 ? "Time-domain (raw spectral data)" DEPT_135 ? bmse000002 1 5 DEPT_135.list "Peak lists" peak_lists ? bmse000002 1 5 DEPT_135.png "Spectral image" spectra_png ? bmse000002 1 6 ? "Time-domain (raw spectral data)" 1H_13C_HSQC ? bmse000002 1 6 1H_13C_HSQC.list "Peak lists" peak_lists ? bmse000002 1 6 1H_13C_HSQC.png "Spectral image" spectra_png ? bmse000002 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 bmse000002 _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 ? ? ? bmse000002 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000002 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 bmse000002 _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 ? ? bmse000002 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 ? ? bmse000002 1 2 $software_4 ? ? bmse000002 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 1 2 ? ? bmse000002 1 3 ? ? bmse000002 1 4 ? ? bmse000002 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 5.98 ? Height bmse000002 1 2 5.95 ? Height bmse000002 1 3 12.50 ? Height bmse000002 1 4 11.37 ? Height bmse000002 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 4.5274 ? ? ? ? bmse000002 1 2 1 4.5050 ? ? ? ? bmse000002 1 3 1 4.0361 ? ? ? ? bmse000002 1 4 1 4.0249 ? ? ? ? bmse000002 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 ? ? 4.5274 ? ? ? 1 1 1 ? ? bmse000002 1 2 1 ? ? 4.5050 ? ? ? 1 1 1 ? ? bmse000002 1 3 1 ? ? 4.0361 ? ? ? 1 1 1 ? ? bmse000002 1 4 1 ? ? 4.0249 ? ? ? 1 1 1 ? ? bmse000002 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 ? ? bmse000002 1 2 ? ? bmse000002 1 3 ? ? bmse000002 1 4 ? ? bmse000002 1 5 ? ? bmse000002 1 6 ? ? bmse000002 1 7 ? ? bmse000002 1 8 ? ? bmse000002 1 9 ? ? bmse000002 1 10 ? ? bmse000002 1 11 ? ? bmse000002 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 1.119 ? Height bmse000002 1 2 0.903 ? Height bmse000002 1 3 1.118 ? Height bmse000002 1 4 0.297 ? Height bmse000002 1 5 0.512 ? Height bmse000002 1 6 1.320 ? Height bmse000002 1 7 2.388 ? Height bmse000002 1 8 2.175 ? Height bmse000002 1 9 1.188 ? Height bmse000002 1 10 0.524 ? Height bmse000002 1 11 0.288 ? Height bmse000002 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 4.527 ? bmse000002 1 2 1 4.516 ? bmse000002 1 3 1 4.504 ? bmse000002 1 4 1 4.073 ? bmse000002 1 5 1 4.065 ? bmse000002 1 6 1 4.047 ? bmse000002 1 7 1 4.035 ? bmse000002 1 8 1 4.024 ? bmse000002 1 9 1 4.012 ? bmse000002 1 10 1 3.996 ? bmse000002 1 11 1 3.986 ? bmse000002 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 bmse000002 _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 ? ? bmse000002 2 2 H 1 "Full H" ? 4807.69230769231 ? ? bmse000002 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 ? ? bmse000002 2 3 $software_3 ? ? bmse000002 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 2 2 ? ? bmse000002 2 3 ? ? bmse000002 2 4 ? ? bmse000002 2 5 ? ? bmse000002 2 6 ? ? bmse000002 2 7 ? ? bmse000002 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 1.426139e+06 ? Height bmse000002 2 1 1.128525e+07 ? Volume bmse000002 2 2 4.368994e+06 ? Height bmse000002 2 2 1.037850e+08 ? Volume bmse000002 2 3 1.447324e+06 ? Height bmse000002 2 3 1.174018e+07 ? Volume bmse000002 2 4 4.572471e+06 ? Height bmse000002 2 4 8.836042e+07 ? Volume bmse000002 2 5 1.734830e+06 ? Height bmse000002 2 5 5.517070e+07 ? Volume bmse000002 2 6 6.130738e+06 ? Height bmse000002 2 6 1.139146e+08 ? Volume bmse000002 2 7 3.408011e+06 ? Height bmse000002 2 7 5.810026e+07 ? Volume bmse000002 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 4.544 ? ? 2.673 ? bmse000002 2 1 2 4.538 ? ? 3.085 ? bmse000002 2 2 1 4.044 ? ? 2.723 ? bmse000002 2 2 2 4.533 ? ? 10.621 ? bmse000002 2 3 1 4.521 ? ? 2.548 ? bmse000002 2 3 2 4.515 ? ? 3.040 ? bmse000002 2 4 1 4.043 ? ? 2.771 ? bmse000002 2 4 2 4.518 ? ? 5.856 ? bmse000002 2 5 1 4.032 ? ? 2.579 ? bmse000002 2 5 2 4.072 ? ? 5.439 ? bmse000002 2 6 1 4.044 ? ? 2.830 ? bmse000002 2 6 2 4.043 ? ? 5.501 ? bmse000002 2 7 1 4.531 ? ? 2.827 ? bmse000002 2 7 2 4.042 ? ? 5.766 ? bmse000002 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 ? ? 4.544 ? ? ? 1 1 1 ? ? bmse000002 2 1 2 ? ? 4.538 ? ? ? 1 1 1 ? ? bmse000002 2 2 1 ? ? 4.044 ? ? ? 1 1 1 ? ? bmse000002 2 2 2 ? ? 4.533 ? ? ? 1 1 1 ? ? bmse000002 2 3 1 ? ? 4.521 ? ? ? 1 1 1 ? ? bmse000002 2 3 2 ? ? 4.515 ? ? ? 1 1 1 ? ? bmse000002 2 4 1 ? ? 4.043 ? ? ? 1 1 1 ? ? bmse000002 2 4 2 ? ? 4.518 ? ? ? 1 1 1 ? ? bmse000002 2 5 1 ? ? 4.032 ? ? ? 1 1 1 ? ? bmse000002 2 5 2 ? ? 4.072 ? ? ? 1 1 1 ? ? bmse000002 2 6 1 ? ? 4.044 ? ? ? 1 1 1 ? ? bmse000002 2 6 2 ? ? 4.043 ? ? ? 1 1 1 ? ? bmse000002 2 7 1 ? ? 4.531 ? ? ? 1 1 1 ? ? bmse000002 2 7 2 ? ? 4.042 ? ? ? 1 1 1 ? ? bmse000002 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 bmse000002 _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 ? ? bmse000002 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 ? ? bmse000002 3 2 $software_4 ? ? bmse000002 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 3 2 ? ? bmse000002 3 3 ? ? bmse000002 3 4 ? ? bmse000002 3 5 ? ? bmse000002 3 6 ? ? bmse000002 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 6.14 ? Height bmse000002 3 2 9.81 ? Height bmse000002 3 3 8.95 ? Height bmse000002 3 4 8.58 ? Height bmse000002 3 5 8.04 ? Height bmse000002 3 6 12.50 ? Height bmse000002 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 1 180.6244 ? ? ? ? bmse000002 3 2 1 77.8926 ? ? ? ? bmse000002 3 3 1 77.8397 ? ? ? ? bmse000002 3 4 1 77.8017 ? ? ? ? bmse000002 3 5 1 77.7593 ? ? ? ? bmse000002 3 6 1 69.2089 ? ? ? ? bmse000002 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 ? ? 180.6244 ? ? ? 1 1 1 ? ? bmse000002 3 2 1 ? ? 77.8926 ? ? ? 1 1 1 ? ? bmse000002 3 3 1 ? ? 77.8397 ? ? ? 1 1 1 ? ? bmse000002 3 4 1 ? ? 77.8017 ? ? ? 1 1 1 ? ? bmse000002 3 5 1 ? ? 77.7593 ? ? ? 1 1 1 ? ? bmse000002 3 6 1 ? ? 69.2089 ? ? ? 1 1 1 ? ? bmse000002 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 ? ? bmse000002 3 2 ? ? bmse000002 3 3 ? ? bmse000002 3 4 ? ? bmse000002 3 5 ? ? bmse000002 3 6 ? ? bmse000002 3 7 ? ? bmse000002 3 8 ? ? bmse000002 3 9 ? ? bmse000002 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 39.257 ? Height bmse000002 3 2 44.854 ? Height bmse000002 3 3 67.869 ? Height bmse000002 3 4 62.985 ? Height bmse000002 3 5 59.370 ? Height bmse000002 3 6 58.396 ? Height bmse000002 3 7 49.767 ? Height bmse000002 3 8 81.707 ? Height bmse000002 3 9 66.802 ? Height bmse000002 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 1 180.689 ? bmse000002 3 2 1 180.647 ? bmse000002 3 3 1 77.907 ? bmse000002 3 4 1 77.852 ? bmse000002 3 5 1 77.811 ? bmse000002 3 6 1 77.764 ? bmse000002 3 7 1 69.258 ? bmse000002 3 8 1 69.215 ? bmse000002 3 9 1 69.176 ? bmse000002 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 bmse000002 _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 ? ? bmse000002 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 ? ? bmse000002 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 4 2 ? ? bmse000002 4 3 ? ? bmse000002 4 4 ? ? bmse000002 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 11.69 ? Height bmse000002 4 2 12.36 ? Height bmse000002 4 3 12.50 ? Height bmse000002 4 4 11.32 ? Height bmse000002 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 77.8976 ? ? ? ? bmse000002 4 2 1 77.8484 ? ? ? ? bmse000002 4 3 1 77.8104 ? ? ? ? bmse000002 4 4 1 77.7616 ? ? ? ? bmse000002 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 ? ? 77.8976 ? ? ? 1 1 1 ? ? bmse000002 4 2 1 ? ? 77.8484 ? ? ? 1 1 1 ? ? bmse000002 4 3 1 ? ? 77.8104 ? ? ? 1 1 1 ? ? bmse000002 4 4 1 ? ? 77.7616 ? ? ? 1 1 1 ? ? bmse000002 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 bmse000002 _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 ? ? bmse000002 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 ? ? bmse000002 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 5 2 ? ? bmse000002 5 3 ? ? bmse000002 5 4 ? ? bmse000002 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 4.53 ? Height bmse000002 5 2 5.17 ? Height bmse000002 5 3 5.48 ? Height bmse000002 5 4 -8.50 ? Height bmse000002 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 77.8980 ? ? ? ? bmse000002 5 2 1 77.8492 ? ? ? ? bmse000002 5 3 1 77.8112 ? ? ? ? bmse000002 5 4 1 69.2085 ? ? ? ? bmse000002 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 ? ? 77.8980 ? ? ? 1 1 1 ? ? bmse000002 5 2 1 ? ? 77.8492 ? ? ? 1 1 1 ? ? bmse000002 5 3 1 ? ? 77.8112 ? ? ? 1 1 1 ? ? bmse000002 5 4 1 ? ? 69.2085 ? ? ? 1 1 1 ? ? bmse000002 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 bmse000002 _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 ? ? bmse000002 6 2 C 13 "Full C" ? 22123.8938053097 ? ? bmse000002 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 ? ? bmse000002 6 3 $software_3 ? ? bmse000002 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000002 6 2 ? ? bmse000002 6 3 ? ? bmse000002 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 7.951550e+07 ? Height bmse000002 6 1 1.208394e+09 ? Volume bmse000002 6 2 8.395214e+07 ? Height bmse000002 6 2 1.262015e+09 ? Volume bmse000002 6 3 1.650266e+08 ? Height bmse000002 6 3 2.428095e+09 ? Volume bmse000002 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 77.808 ? ? 3.012 ? bmse000002 6 1 2 4.531 ? ? 4.088 ? bmse000002 6 2 1 77.845 ? ? 2.780 ? bmse000002 6 2 2 4.510 ? ? 4.278 ? bmse000002 6 3 1 69.206 ? ? 2.604 ? bmse000002 6 3 2 4.037 ? ? 5.279 ? bmse000002 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 ? ? 77.808 ? ? ? 1 1 1 ? ? bmse000002 6 1 2 ? ? 4.531 ? ? ? 1 1 1 ? ? bmse000002 6 2 1 ? ? 77.845 ? ? ? 1 1 1 ? ? bmse000002 6 2 2 ? ? 4.510 ? ? ? 1 1 1 ? ? bmse000002 6 3 1 ? ? 69.206 ? ? ? 1 1 1 ? ? bmse000002 6 3 2 ? ? 4.037 ? ? ? 1 1 1 ? ? bmse000002 6 stop_ save_