data_bmse000790 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000790 _Entry.Title imidazole _Entry.Version_type update _Entry.Submission_date 2011-04-15 _Entry.Accession_date 2011-04-15 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-04-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.0.46 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000790 _Entry.BMRB_internal_directory_name imidazole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000790 2 Sergio Davila S. ? bmse000790 3 Mark Anderson M. E. bmse000790 4 John Markley J. L. bmse000790 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000790 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-04-19 2011-04-15 original BMRB 'Original spectra from MMC' bmse000790 2 2011-04-28 2011-04-15 update BMRB 'Corrected pH_0 to mean pH_neutral' bmse000790 3 2011-05-11 2011-04-15 update BMRB 'Reset pHs to experimental values' bmse000790 4 2011-09-09 2011-04-15 update BMRB 'Brought up to date with latest Dictionary' bmse000790 5 2011-12-08 2011-04-15 update BMRB 'Changing chemcomp name from imidazole for database consistency' bmse000790 6 2011-12-14 2011-04-15 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000790 7 2012-09-13 2011-04-15 update BMRB 'Added PubChem SID 126596830 to database loop' bmse000790 8 2012-09-18 2011-04-15 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000790 9 2012-10-17 2011-04-15 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000790 10 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000790 11 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000790 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000790 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000790 1 2 T. Barrett T. ? bmse000790 1 3 D. Benson D. A. bmse000790 1 4 S. Bryant S. H. bmse000790 1 5 K. Canese K. ? bmse000790 1 6 V. Chetvenin V. ? bmse000790 1 7 D. Church D. M. bmse000790 1 8 M. DiCuccio M. ? bmse000790 1 9 R. Edgar R. ? bmse000790 1 10 S. Federhen S. ? bmse000790 1 11 L. Geer L. Y. bmse000790 1 12 W. Helmberg W. ? bmse000790 1 13 Y. Kapustin Y. ? bmse000790 1 14 D. Kenton D. L. bmse000790 1 15 O. Khovayko O. ? bmse000790 1 16 D. Lipman D. J. bmse000790 1 17 T. Madden T. L. bmse000790 1 18 D. Maglott D. R. bmse000790 1 19 J. Ostell J. ? bmse000790 1 20 K. Pruitt K. D. bmse000790 1 21 G. Schuler G. D. bmse000790 1 22 L. Schriml L. M. bmse000790 1 23 E. Sequeira E. ? bmse000790 1 24 S. Sherry S. T. bmse000790 1 25 K. Sirotkin K. ? bmse000790 1 26 A. Souvorov A. ? bmse000790 1 27 G. Starchenko G. ? bmse000790 1 28 T. Suzek T. O. bmse000790 1 29 R. Tatusov R. ? bmse000790 1 30 T. Tatusova T. A. bmse000790 1 31 L. Bagner L. ? bmse000790 1 32 E. Yaschenko E. ? bmse000790 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000790 _Assembly.ID 1 _Assembly.Name 'Imidazole - supplemental proton data' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 imidazole 1 $imidazole yes native no no bmse000790 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_imidazole _Entity.Sf_category entity _Entity.Sf_framecode imidazole _Entity.Entry_ID bmse000790 _Entity.ID 1 _Entity.Name imidazole _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 bmse000790 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000790 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $imidazole n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000790 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000790 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $imidazole 'chemical synthesis' bmse000790 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000790 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Imidazole - supplemental proton data' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C3 H4 N2' _Chem_comp.Formula_weight 68.0772600000 _Chem_comp.Formula_mono_iso_wt_nat 68.0374481388 _Chem_comp.Formula_mono_iso_wt_13C 71.0475126522 _Chem_comp.Formula_mono_iso_wt_15N 70.0315179252 _Chem_comp.Formula_mono_iso_wt_13C_15N 73.0415824386 _Chem_comp.Image_file_name bmse000790.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000790.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Glyoxaline synonym bmse000790 1 IMIDAZOLE synonym bmse000790 1 1H-Imidazole synonym bmse000790 1 "Methanimidamide, N,N'-1,2-ethenediyl-" synonym bmse000790 1 Imutex synonym bmse000790 1 1,3-Diazole synonym bmse000790 1 Iminazole synonym bmse000790 1 Imidazole synonym bmse000790 1 "Formamidine, N,N'-vinylene-" synonym bmse000790 1 Pyrro(b)monazole synonym bmse000790 1 IMD synonym bmse000790 1 'Glioksal [Polish]' synonym bmse000790 1 Miazole synonym bmse000790 1 Imidazol synonym bmse000790 1 Glyoxalin synonym bmse000790 1 1,3-Diaza-2,4-cyclopentadiene synonym bmse000790 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INCHI na na bmse000790 1 InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INCHI ALATIS 3.003 bmse000790 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 1H-imidazole IUPAC bmse000790 1 1H-imidazole IUPAC_TRADITIONAL bmse000790 1 1H-imidazole IUPAC_CAS bmse000790 1 1H-imidazole IUPAC_OPENEYE bmse000790 1 1H-imidazole IUPAC_SYSTEMATIC bmse000790 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CN=CN1 bmse000790 1 canonical C1=CN=CN1 bmse000790 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID H6 H 1.9446 1.5810 1 bmse000790 1 H7 H 1.4103 -0.0632 2 bmse000790 1 H8 H 4.2077 -0.0632 3 bmse000790 1 H9 H 2.8090 -1.0794 4 bmse000790 1 C1 C 2.3090 1.0794 5 bmse000790 1 C2 C 2.0000 0.1284 6 bmse000790 1 C3 C 3.6180 0.1284 7 bmse000790 1 N4 N 3.3090 1.0794 8 bmse000790 1 N5 N 2.8090 -0.4594 9 bmse000790 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H6 H1 BMRB bmse000790 1 H7 H2 BMRB bmse000790 1 H8 H3 BMRB bmse000790 1 H9 H4 BMRB bmse000790 1 C1 C5 BMRB bmse000790 1 C2 C6 BMRB bmse000790 1 C3 C7 BMRB bmse000790 1 N4 N8 BMRB bmse000790 1 N5 N9 BMRB bmse000790 1 H6 H6 ALATIS bmse000790 1 H7 H7 ALATIS bmse000790 1 H8 H8 ALATIS bmse000790 1 H9 H9 ALATIS bmse000790 1 C1 C1 ALATIS bmse000790 1 C2 C2 ALATIS bmse000790 1 C3 C3 ALATIS bmse000790 1 N4 N4 ALATIS bmse000790 1 N5 N5 ALATIS bmse000790 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING H6 C1 bmse000790 1 2 covalent SING H7 C2 bmse000790 1 3 covalent SING H8 C3 bmse000790 1 4 covalent SING H9 N5 bmse000790 1 5 covalent DOUB C1 C2 bmse000790 1 6 covalent SING C1 N4 bmse000790 1 7 covalent SING C2 N5 bmse000790 1 8 covalent DOUB C3 N4 bmse000790 1 9 covalent SING C3 N5 bmse000790 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 126596830 sid 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no PubChem 152446 sid 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no PubChem 795 cid 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no PubChem 4744 sid 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no KEGG C01589 'compound ID' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'CAS Registry' 116421-26-2 'registry number' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'CAS Registry' 146117-15-9 'registry number' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'CAS Registry' 1467-16-9 'registry number' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'CAS Registry' 288-32-4 'registry number' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'CAS Registry' 5587-42-8 'registry number' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no CHEBI 16069 ? 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no EINECS 206-019-2 ? 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no CCRIS 3345 ? 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no 'Beilstein Handbook Reference' 5-23-04-00191 ? 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no NSC 60522 ? 'Imidazole - supplemental proton data' 'matching entry' bmse000790 1 no PDB IMD 'Chemical Component' 'Imidazole - supplemental proton data' 'matching entry' bmse000790 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 bmse000790 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000790 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Imidazole 'natural abundance' 1 $imidazole Solute 0.5 mM Sigma imidazole i5513 bmse000790 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000790 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000790 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000790 1 5 DSS ? 1 ? Reference 2.5 uM ? ? ? bmse000790 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000790 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Imidazole 'natural abundance' 1 $imidazole Solute 100 mM Sigma imidazole i5513 bmse000790 2 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000790 2 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000790 2 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000790 2 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000790 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000790 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.074 pH bmse000790 1 temperature 298 K bmse000790 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID bmse000790 _Sample_condition_list.ID 2 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 1.989 0.036 pH bmse000790 2 temperature 298 ? K bmse000790 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID bmse000790 _Sample_condition_list.ID 3 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 4.986 0.021 pH bmse000790 3 temperature 298 ? K bmse000790 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID bmse000790 _Sample_condition_list.ID 4 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 7.395 0.018 pH bmse000790 4 temperature 298 ? K bmse000790 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID bmse000790 _Sample_condition_list.ID 5 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 8.962 0.042 pH bmse000790 5 temperature 298 ? K bmse000790 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000790 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000790 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000790 1 Processing bmse000790 1 'Data analysis' bmse000790 1 'Peak picking' bmse000790 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000790 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000790 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H, 0.5 mM, pH 7.074' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000790 1 2 '1D 1H, 0.5 mM, pH 2' yes 1 $sample_1 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000790 1 3 '1D 1H, 0.5 mM, pH 5' yes 1 $sample_1 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000790 1 4 '1D 1H, 0.5 mM, pH 7' yes 1 $sample_1 isotropic 4 $sample_conditions_4 1 $Bruker_DMX_500 bmse000790 1 5 '1D 1H, 0.5 mM, pH 9' yes 1 $sample_1 isotropic 5 $sample_conditions_5 1 $Bruker_DMX_500 bmse000790 1 6 '1D 1H, 100 mM, pH 7.074' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000790 1 7 '1D 1H, 100 mM, pH 2' yes 2 $sample_2 isotropic 2 $sample_conditions_2 1 $Bruker_DMX_500 bmse000790 1 8 '1D 1H, 100 mM, pH 5' yes 2 $sample_2 isotropic 3 $sample_conditions_3 1 $Bruker_DMX_500 bmse000790 1 9 '1D 1H, 100 mM, pH 7' yes 2 $sample_2 isotropic 4 $sample_conditions_4 1 $Bruker_DMX_500 bmse000790 1 10 '1D 1H, 100 mM, pH 9' yes 2 $sample_2 isotropic 5 $sample_conditions_5 1 $Bruker_DMX_500 bmse000790 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 1 text/directory nmr/set01 'NMR experiment directory' bmse000790 1 1 00.png image/png nmr/set01/spectra 'Spectral image' bmse000790 1 1 01.png image/png nmr/set01/spectra 'Spectral image' bmse000790 1 2 1 text/directory nmr/set02 'NMR experiment directory' bmse000790 1 2 00.png image/png nmr/set02/spectra 'Spectral image' bmse000790 1 2 01.png image/png nmr/set02/spectra 'Spectral image' bmse000790 1 3 1 text/directory nmr/set03 'NMR experiment directory' bmse000790 1 3 00.png image/png nmr/set03/spectra 'Spectral image' bmse000790 1 3 01.png image/png nmr/set03/spectra 'Spectral image' bmse000790 1 4 1 text/directory nmr/set04 'NMR experiment directory' bmse000790 1 4 00.png image/png nmr/set04/spectra 'Spectral image' bmse000790 1 4 01.png image/png nmr/set04/spectra 'Spectral image' bmse000790 1 5 1 text/directory nmr/set05 'NMR experiment directory' bmse000790 1 5 00.png image/png nmr/set05/spectra 'Spectral image' bmse000790 1 5 01.png image/png nmr/set05/spectra 'Spectral image' bmse000790 1 6 1 text/directory nmr/set06 'NMR experiment directory' bmse000790 1 6 00.png image/png nmr/set06/spectra 'Spectral image' bmse000790 1 6 01.png image/png nmr/set06/spectra 'Spectral image' bmse000790 1 7 1 text/directory nmr/set07 'NMR experiment directory' bmse000790 1 7 00.png image/png nmr/set07/spectra 'Spectral image' bmse000790 1 7 01.png image/png nmr/set07/spectra 'Spectral image' bmse000790 1 8 1 text/directory nmr/set08 'NMR experiment directory' bmse000790 1 8 00.png image/png nmr/set08/spectra 'Spectral image' bmse000790 1 8 01.png image/png nmr/set08/spectra 'Spectral image' bmse000790 1 9 1 text/directory nmr/set09 'NMR experiment directory' bmse000790 1 9 00.png image/png nmr/set09/spectra 'Spectral image' bmse000790 1 9 01.png image/png nmr/set09/spectra 'Spectral image' bmse000790 1 10 1 text/directory nmr/set10 'NMR experiment directory' bmse000790 1 10 00.png image/png nmr/set10/spectra 'Spectral image' bmse000790 1 10 01.png image/png nmr/set10/spectra 'Spectral image' bmse000790 1 stop_ save_