data_bmse000916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000916 _Entry.Title 4_aminobenzoic_acid _Entry.Version_type update _Entry.Submission_date 2012-02-13 _Entry.Accession_date 2012-02-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000916 _Entry.BMRB_internal_directory_name 4_aminobenzoic_acid 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. ? bmse000916 2 Mark Anderson M. E. bmse000916 3 John Markley J. L. bmse000916 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000916 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000916 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-02-13 2012-02-13 original BMRB 'Original spectra from BMRB' bmse000916 2 . . 2012-09-13 2012-02-13 update BMRB 'Added PubChem SID 144080917 to database loop' bmse000916 3 . . 2012-10-17 2012-02-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000916 4 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000916 5 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000916 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000916 _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. bmse000916 1 2 T. Barrett T. ? bmse000916 1 3 D. Benson D. A. bmse000916 1 4 S. Bryant S. H. bmse000916 1 5 K. Canese K. ? bmse000916 1 6 V. Chetvenin V. ? bmse000916 1 7 D. Church D. M. bmse000916 1 8 M. DiCuccio M. ? bmse000916 1 9 R. Edgar R. ? bmse000916 1 10 S. Federhen S. ? bmse000916 1 11 L. Geer L. Y. bmse000916 1 12 W. Helmberg W. ? bmse000916 1 13 Y. Kapustin Y. ? bmse000916 1 14 D. Kenton D. L. bmse000916 1 15 O. Khovayko O. ? bmse000916 1 16 D. Lipman D. J. bmse000916 1 17 T. Madden T. L. bmse000916 1 18 D. Maglott D. R. bmse000916 1 19 J. Ostell J. ? bmse000916 1 20 K. Pruitt K. D. bmse000916 1 21 G. Schuler G. D. bmse000916 1 22 L. Schriml L. M. bmse000916 1 23 E. Sequeira E. ? bmse000916 1 24 S. Sherry S. T. bmse000916 1 25 K. Sirotkin K. ? bmse000916 1 26 A. Souvorov A. ? bmse000916 1 27 G. Starchenko G. ? bmse000916 1 28 T. Suzek T. O. bmse000916 1 29 R. Tatusov R. ? bmse000916 1 30 T. Tatusova T. A. bmse000916 1 31 L. Bagner L. ? bmse000916 1 32 E. Yaschenko E. ? bmse000916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000916 _Assembly.ID 1 _Assembly.Name '4-Aminobenzoic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 4_aminobenzoic_acid 1 $4_aminobenzoic_acid yes native no no bmse000916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4_aminobenzoic_acid _Entity.Sf_category entity _Entity.Sf_framecode 4_aminobenzoic_acid _Entity.Entry_ID bmse000916 _Entity.ID 1 _Entity.Name '4-aminobenzoic 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 bmse000916 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 bmse000916 _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 $4_aminobenzoic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000916 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 bmse000916 _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 $4_aminobenzoic_acid 'chemical synthesis' bmse000916 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 bmse000916 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '4-Aminobenzoic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H7 N O2' _Chem_comp.Formula_weight 137.1359800000 _Chem_comp.Formula_mono_iso_wt_nat 137.047678474 _Chem_comp.Formula_mono_iso_wt_13C 144.071162339 _Chem_comp.Formula_mono_iso_wt_15N 138.044713367 _Chem_comp.Formula_mono_iso_wt_13C_15N 145.0681972319 _Chem_comp.Image_file_name bmse000916.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000916.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 'Chromotrichia factor' synonym bmse000916 1 1-Amino-4-carboxybenzene synonym bmse000916 1 ABEE synonym bmse000916 1 'Kyselina p-aminobenzoova [Czech]' synonym bmse000916 1 4-Aminobenzoate synonym bmse000916 1 'RVPaba Lipstick' synonym bmse000916 1 'Trichochromogenic factor' synonym bmse000916 1 Amben synonym bmse000916 1 'Acido p-aminobenzoico [Italian]' synonym bmse000916 1 Pabafilm synonym bmse000916 1 p-Aminobenzoate synonym bmse000916 1 Sunbrella synonym bmse000916 1 '4-AMINOBENZOIC ACID' synonym bmse000916 1 'Benzoic acid, p-amino-' synonym bmse000916 1 Potaba synonym bmse000916 1 Pabacyd synonym bmse000916 1 "Vitamin H'" synonym bmse000916 1 PAB synonym bmse000916 1 p-Carboxyphenylamine synonym bmse000916 1 'Super Shade by Coppertone' synonym bmse000916 1 'Anticanitic vitamin' synonym bmse000916 1 Papacidum synonym bmse000916 1 Pabamine synonym bmse000916 1 4-Carboxyaniline synonym bmse000916 1 p-Carboxyaniline synonym bmse000916 1 'Acidum paraminobenzoicum' synonym bmse000916 1 'Benzoic acid, 4-amino-' synonym bmse000916 1 PABA synonym bmse000916 1 Paraminol synonym bmse000916 1 'p-Aminobenzoic acid' synonym bmse000916 1 Rvpaba synonym bmse000916 1 Hachemina synonym bmse000916 1 Paranate synonym bmse000916 1 'Anti-chromotrichia factor' synonym bmse000916 1 Romavit synonym bmse000916 1 '4-Aminobenzoic acid' synonym bmse000916 1 'para-Aminobenzoic acid' synonym bmse000916 1 'Vitamin BX' synonym bmse000916 1 'Bacterial vitamin H1' synonym bmse000916 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/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHI na na bmse000916 1 InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHI ALATIS 3.003 bmse000916 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 '4-aminobenzoic acid' IUPAC bmse000916 1 '4-aminobenzoic acid' IUPAC_TRADITIONAL bmse000916 1 '4-aminobenzoic acid' IUPAC_CAS bmse000916 1 '4-aminobenzoic acid' IUPAC_OPENEYE bmse000916 1 '4-aminobenzoic acid' IUPAC_SYSTEMATIC bmse000916 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC(=CC=C1C(=O)O)N bmse000916 1 canonical C1=CC(=CC=C1C(=O)O)N bmse000916 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 H11 H 1.4631 0.4050 1 bmse000916 1 H12 H 4.2690 0.4050 2 bmse000916 1 H13 H 1.4631 -1.2150 3 bmse000916 1 H14 H 4.2690 -1.2150 4 bmse000916 1 H15 H 2.3291 -2.7150 5 bmse000916 1 H16 H 3.4030 -2.7150 6 bmse000916 1 H17 H 3.7321 2.7150 7 bmse000916 1 C1 C 2.0000 0.0950 8 bmse000916 1 C2 C 3.7321 0.0950 9 bmse000916 1 C3 C 2.0000 -0.9050 10 bmse000916 1 C4 C 3.7321 -0.9050 11 bmse000916 1 C5 C 2.8660 0.5950 12 bmse000916 1 C6 C 2.8660 -1.4050 13 bmse000916 1 C7 C 2.8660 1.5950 14 bmse000916 1 N8 N 2.8660 -2.4050 15 bmse000916 1 O9 O 2.0000 2.0950 16 bmse000916 1 O10 O 3.7321 2.0950 17 bmse000916 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H11 H1 BMRB bmse000916 1 H12 H2 BMRB bmse000916 1 H13 H3 BMRB bmse000916 1 H14 H4 BMRB bmse000916 1 H15 H5 BMRB bmse000916 1 H16 H6 BMRB bmse000916 1 H17 H7 BMRB bmse000916 1 C1 C8 BMRB bmse000916 1 C2 C9 BMRB bmse000916 1 C3 C10 BMRB bmse000916 1 C4 C11 BMRB bmse000916 1 C5 C12 BMRB bmse000916 1 C6 C13 BMRB bmse000916 1 C7 C14 BMRB bmse000916 1 N8 N15 BMRB bmse000916 1 O9 O16 BMRB bmse000916 1 O10 O17 BMRB bmse000916 1 H11 H11 ALATIS bmse000916 1 H12 H12 ALATIS bmse000916 1 H13 H13 ALATIS bmse000916 1 H14 H14 ALATIS bmse000916 1 H15 H15 ALATIS bmse000916 1 H16 H16 ALATIS bmse000916 1 H17 H17 ALATIS bmse000916 1 C1 C1 ALATIS bmse000916 1 C2 C2 ALATIS bmse000916 1 C3 C3 ALATIS bmse000916 1 C4 C4 ALATIS bmse000916 1 C5 C5 ALATIS bmse000916 1 C6 C6 ALATIS bmse000916 1 C7 C7 ALATIS bmse000916 1 N8 N8 ALATIS bmse000916 1 O9 O9 ALATIS bmse000916 1 O10 O10 ALATIS bmse000916 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 H11 C1 bmse000916 1 2 covalent SING H12 C2 bmse000916 1 3 covalent SING H13 C3 bmse000916 1 4 covalent SING H14 C4 bmse000916 1 5 covalent SING H15 N8 bmse000916 1 6 covalent SING H16 N8 bmse000916 1 7 covalent SING H17 O10 bmse000916 1 8 covalent DOUB C1 C3 bmse000916 1 9 covalent SING C1 C5 bmse000916 1 10 covalent SING C2 C4 bmse000916 1 11 covalent DOUB C2 C5 bmse000916 1 12 covalent SING C3 C6 bmse000916 1 13 covalent DOUB C4 C6 bmse000916 1 14 covalent SING C5 C7 bmse000916 1 15 covalent SING C6 N8 bmse000916 1 16 covalent DOUB C7 O9 bmse000916 1 17 covalent SING C7 O10 bmse000916 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 144080917 sid '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no PubChem 152180 sid '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no PubChem 978 cid '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no PubChem 3847 sid '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no KEGG C00568 'compound ID' '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no 'CAS Registry' 150-13-0 'registry number' '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no 'CAS Registry' 8014-65-1 'registry number' '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no CHEBI 30753 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no NSC 7627 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no HSDB 6840 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no CCRIS 6209 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no 'Beilstein Handbook Reference' 4-27-00-07875 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no EINECS 205-753-0 ? '4-Aminobenzoic acid' 'matching entry' bmse000916 1 no PDB PAB 'Chemical Component' '4-Aminobenzoic acid' 'matching entry' bmse000916 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 bmse000916 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000916 _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.Entry_ID _Sample_component.Sample_ID 1 4_aminobenzoic_acid 'natural abundance' 1 $4_aminobenzoic_acid Solute 'Saturated solution' mM sigma 4_aminobenzoic_acid bmse000916 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000916 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000916 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000916 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000916 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000916 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000916 1 temperature 298 K bmse000916 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000916 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000916 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000916 1 Processing bmse000916 1 'Data analysis' bmse000916 1 'Peak picking' bmse000916 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000916 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 8 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000916 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000916 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000916 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000916 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000916 1 3 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000916 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000916 1 4 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000916 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000916 1 5 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000916 1 5 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000916 1 6 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000916 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000916 1 7 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000916 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000916 1 8 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000916 1 8 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000916 1 8 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000916 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000916 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000916 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000916 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000916 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 9615.38461538462 bmse000916 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000916 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000916 1 2 bmse000916 1 3 bmse000916 1 4 bmse000916 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.30 Height bmse000916 1 2 1.36 Height bmse000916 1 3 1.40 Height bmse000916 1 4 1.36 Height bmse000916 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.7301 bmse000916 1 2 1 7.7159 bmse000916 1 3 1 6.8249 bmse000916 1 4 1 6.8107 bmse000916 1 stop_ save_