data_bmse000701 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000701 _Entry.Title 4_phenylbutyric_acid _Entry.Version_type update _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-02-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000701 _Entry.BMRB_internal_directory_name 4_phenylbutyric_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000701 2 Mark Anderson E. bmse000701 3 John Markley L. bmse000701 4 Ravi Rapolu ? bmse000701 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 bmse000701 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000701 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000701 '1H chemical shifts' 11 bmse000701 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-02-03 2010-02-03 original BMRB 'Original spectra from MMC' bmse000701 2 2010-09-09 2010-02-03 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Joffre' bmse000701 3 2010-11-12 2010-02-03 update BMRB 'Reset sweep widths to those found in parameter files' bmse000701 4 2010-11-12 2010-02-03 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000701 5 2010-11-30 2010-02-03 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000701 6 2011-03-04 2010-02-03 update BMRB 'Fixed peak list ID issue' bmse000701 7 2011-04-04 2010-02-03 update BMRB 'Added Provenance tag to chem_comp' bmse000701 8 2011-04-11 2010-02-03 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000701 9 2011-09-09 2010-02-03 update BMRB 'Brought up to date with latest Dictionary' bmse000701 10 2011-12-14 2010-02-03 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000701 11 2011-12-16 2010-02-03 update BMRB 'Standardized solvent' bmse000701 12 2012-09-13 2010-02-03 update BMRB 'Added PubChem SID 111677838 to database loop' bmse000701 13 2012-10-17 2010-02-03 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000701 14 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000701 15 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000701 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000701 _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. bmse000701 1 2 T. Barrett T. ? bmse000701 1 3 D. Benson D. A. bmse000701 1 4 S. Bryant S. H. bmse000701 1 5 K. Canese K. ? bmse000701 1 6 V. Chetvenin V. ? bmse000701 1 7 D. Church D. M. bmse000701 1 8 M. DiCuccio M. ? bmse000701 1 9 R. Edgar R. ? bmse000701 1 10 S. Federhen S. ? bmse000701 1 11 L. Geer L. Y. bmse000701 1 12 W. Helmberg W. ? bmse000701 1 13 Y. Kapustin Y. ? bmse000701 1 14 D. Kenton D. L. bmse000701 1 15 O. Khovayko O. ? bmse000701 1 16 D. Lipman D. J. bmse000701 1 17 T. Madden T. L. bmse000701 1 18 D. Maglott D. R. bmse000701 1 19 J. Ostell J. ? bmse000701 1 20 K. Pruitt K. D. bmse000701 1 21 G. Schuler G. D. bmse000701 1 22 L. Schriml L. M. bmse000701 1 23 E. Sequeira E. ? bmse000701 1 24 S. Sherry S. T. bmse000701 1 25 K. Sirotkin K. ? bmse000701 1 26 A. Souvorov A. ? bmse000701 1 27 G. Starchenko G. ? bmse000701 1 28 T. Suzek T. O. bmse000701 1 29 R. Tatusov R. ? bmse000701 1 30 T. Tatusova T. A. bmse000701 1 31 L. Bagner L. ? bmse000701 1 32 E. Yaschenko E. ? bmse000701 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000701 _Assembly.ID 1 _Assembly.Name '4-phenylbutyric 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-phenylbutyric acid' 1 $4-phenylbutyric-acid yes native no no bmse000701 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4-phenylbutyric-acid _Entity.Sf_category entity _Entity.Sf_framecode 4-phenylbutyric-acid _Entity.Entry_ID bmse000701 _Entity.ID 1 _Entity.Name '4-phenylbutyric 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 bmse000701 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 bmse000701 _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-phenylbutyric-acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000701 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 bmse000701 _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-phenylbutyric-acid 'chemical synthesis' bmse000701 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 bmse000701 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '4-phenylbutyric acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000701 _Chem_comp.InChI_code InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 O2' _Chem_comp.Formula_weight 164.20108 _Chem_comp.Formula_mono_iso_wt_nat 164.0837296294 _Chem_comp.Formula_mono_iso_wt_13C 174.1172780074 _Chem_comp.Formula_mono_iso_wt_15N 164.0837296294 _Chem_comp.Formula_mono_iso_wt_13C_15N 174.1172780074 _Chem_comp.Image_file_name bmse000701.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000701.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 '4-Phenylbutyric acid' synonym bmse000701 1 'Benzenebutanoic acid' synonym bmse000701 1 PBA synonym bmse000701 1 'Butyric acid, 4-phenyl-' synonym bmse000701 1 '4-phenylbutanoic acid' synonym bmse000701 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/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) INCHI na na bmse000701 1 InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) INCHI ALATIS 3.003 bmse000701 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-phenylbutanoic acid' PUBCHEM_IUPAC_NAME bmse000701 1 '4-phenylbutyric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000701 1 '4-phenylbutanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000701 1 '4-phenylbutanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000701 1 '4-phenylbutanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000701 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)CCCC(=O)O bmse000701 1 isomeric C1=CC=C(C=C1)CCCC(=O)O bmse000701 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 O11 O 4.5981 2.8450 1 bmse000701 1 O12 O 5.4641 1.3450 2 bmse000701 1 C7 C 2.8660 -0.1550 3 bmse000701 1 C4 C 3.7321 0.3450 4 bmse000701 1 C9 C 2.8660 -1.1550 5 bmse000701 1 C8 C 3.7321 1.3450 6 bmse000701 1 C5 C 2.0000 -1.6550 7 bmse000701 1 C6 C 3.7321 -1.6550 8 bmse000701 1 C10 C 4.5981 1.8450 9 bmse000701 1 C2 C 2.0000 -2.6550 10 bmse000701 1 C3 C 3.7321 -2.6550 11 bmse000701 1 C1 C 2.8660 -3.1550 12 bmse000701 1 H20 H 2.6540 0.4276 13 bmse000701 1 H21 H 2.2554 -0.2627 14 bmse000701 1 H16 H 3.9441 -0.2376 15 bmse000701 1 H17 H 4.3426 0.4527 16 bmse000701 1 H22 H 3.5200 1.9276 17 bmse000701 1 H23 H 3.1215 1.2373 18 bmse000701 1 H18 H 1.4631 -1.3450 19 bmse000701 1 H19 H 4.2690 -1.3450 20 bmse000701 1 H14 H 1.4631 -2.9650 21 bmse000701 1 H15 H 4.2690 -2.9650 22 bmse000701 1 H13 H 2.8660 -3.7750 23 bmse000701 1 H24 H 5.1350 3.1550 24 bmse000701 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000701 1 O12 O2 BMRB bmse000701 1 C7 C3 BMRB bmse000701 1 C4 C4 BMRB bmse000701 1 C9 C5 BMRB bmse000701 1 C8 C6 BMRB bmse000701 1 C5 C7 BMRB bmse000701 1 C6 C8 BMRB bmse000701 1 C10 C9 BMRB bmse000701 1 C2 C10 BMRB bmse000701 1 C3 C11 BMRB bmse000701 1 C1 C12 BMRB bmse000701 1 H20 H13 BMRB bmse000701 1 H21 H14 BMRB bmse000701 1 H16 H15 BMRB bmse000701 1 H17 H16 BMRB bmse000701 1 H22 H17 BMRB bmse000701 1 H23 H18 BMRB bmse000701 1 H18 H19 BMRB bmse000701 1 H19 H20 BMRB bmse000701 1 H14 H21 BMRB bmse000701 1 H15 H22 BMRB bmse000701 1 H13 H23 BMRB bmse000701 1 H24 H24 BMRB bmse000701 1 O11 O11 ALATIS bmse000701 1 O12 O12 ALATIS bmse000701 1 C7 C7 ALATIS bmse000701 1 C4 C4 ALATIS bmse000701 1 C9 C9 ALATIS bmse000701 1 C8 C8 ALATIS bmse000701 1 C5 C5 ALATIS bmse000701 1 C6 C6 ALATIS bmse000701 1 C10 C10 ALATIS bmse000701 1 C2 C2 ALATIS bmse000701 1 C3 C3 ALATIS bmse000701 1 C1 C1 ALATIS bmse000701 1 H20 H20 ALATIS bmse000701 1 H21 H21 ALATIS bmse000701 1 H16 H16 ALATIS bmse000701 1 H17 H17 ALATIS bmse000701 1 H22 H22 ALATIS bmse000701 1 H23 H23 ALATIS bmse000701 1 H18 H18 ALATIS bmse000701 1 H19 H19 ALATIS bmse000701 1 H14 H14 ALATIS bmse000701 1 H15 H15 ALATIS bmse000701 1 H13 H13 ALATIS bmse000701 1 H24 H24 ALATIS bmse000701 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 O11 C10 bmse000701 1 2 covalent SING O11 H24 bmse000701 1 3 covalent DOUB O12 C10 bmse000701 1 4 covalent SING C7 C4 bmse000701 1 5 covalent SING C7 C9 bmse000701 1 6 covalent SING C7 H20 bmse000701 1 7 covalent SING C7 H21 bmse000701 1 8 covalent SING C4 C8 bmse000701 1 9 covalent SING C4 H16 bmse000701 1 10 covalent SING C4 H17 bmse000701 1 11 covalent DOUB C9 C5 bmse000701 1 12 covalent SING C9 C6 bmse000701 1 13 covalent SING C8 C10 bmse000701 1 14 covalent SING C8 H22 bmse000701 1 15 covalent SING C8 H23 bmse000701 1 16 covalent SING C5 C2 bmse000701 1 17 covalent SING C5 H18 bmse000701 1 18 covalent DOUB C6 C3 bmse000701 1 19 covalent SING C6 H19 bmse000701 1 20 covalent DOUB C2 C1 bmse000701 1 21 covalent SING C2 H14 bmse000701 1 22 covalent SING C3 C1 bmse000701 1 23 covalent SING C3 H15 bmse000701 1 24 covalent SING C1 H13 bmse000701 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 111677838 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 4775 cid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 57288416 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 10381742 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 56311000 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 10511345 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 24898272 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 57288448 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 56311078 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PubChem 46393851 sid '4-phenylbutyric acid' 'matching entry' bmse000701 1 no 'CAS Registry' 1821-12-1 'registry number' '4-phenylbutyric acid' 'matching entry' bmse000701 1 no Sigma-Aldrich P21005_ALDRICH ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 no 'EPA DSSTox' 57484 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 no 'Shanghai Institute of Organic Chemistry' 2ay7 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 no KEGG P21005_ALDRICH 'compound ID' '4-phenylbutyric acid' 'matching entry' bmse000701 1 no 'NIST Chemistry WebBook' 2077282917 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 no NIST 2077282917 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 yes MMCD cq_10678 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 yes MDL MFCD00004403 ? '4-phenylbutyric acid' 'matching entry' bmse000701 1 no PDB CLT 'Chemical Component' '4-phenylbutyric acid' 'matching entry' bmse000701 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 bmse000701 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000701 _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 '4-phenylbutyric acid' 'natural abundance' 1 $4-phenylbutyric-acid Solute Saturated 1 Sigma '4-phenylbutyric acid' n/a bmse000701 1 2 ethanol '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000701 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000701 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 bmse000701 _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 n/a pH bmse000701 1 temperature 298 K bmse000701 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000701 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000701 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000701 1 Processing bmse000701 1 'Data analysis' bmse000701 1 'Peak picking' bmse000701 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000701 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000701 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000701 2 Processing bmse000701 2 'Data analysis' bmse000701 2 'Peak picking' bmse000701 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000701 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000701 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000701 3 'Peak picking' bmse000701 3 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 bmse000701 _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 bmse000701 _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_500 bmse000701 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000701 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' bmse000701 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000701 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000701 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000701 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 bmse000701 _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 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000701 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000701 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000701 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000701 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000701 1 3 '1D 13C' 1 $sample_1 bmse000701 1 4 '1D DEPT90' 1 $sample_1 bmse000701 1 5 '1D DEPT135' 1 $sample_1 bmse000701 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000701 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000701 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000701 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000701 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C7 C 13 35.835 1 C3 bmse000701 1 2 1 1 1 C4 C 13 27.598 1 C4 bmse000701 1 3 1 1 1 C9 C 13 142.363 1 C5 bmse000701 1 4 1 1 1 C8 C 13 33.969 1 C6 bmse000701 1 5 1 1 1 C5 C 13 129.108 4 C7 bmse000701 1 6 1 1 1 C6 C 13 129.005 4 C8 bmse000701 1 7 1 1 1 C10 C 13 176.446 1 C9 bmse000701 1 8 1 1 1 C2 C 13 126.576 4 C10 bmse000701 1 9 1 1 1 C3 C 13 129.108 4 C11 bmse000701 1 10 1 1 1 C1 C 13 129.005 4 C12 bmse000701 1 11 1 1 1 H20 H 1 2.633 1 H13 bmse000701 1 12 1 1 1 H21 H 1 2.633 1 H14 bmse000701 1 13 1 1 1 H16 H 1 1.895 1 H15 bmse000701 1 14 1 1 1 H17 H 1 1.895 1 H16 bmse000701 1 15 1 1 1 H22 H 1 2.259 1 H17 bmse000701 1 16 1 1 1 H23 H 1 2.259 1 H18 bmse000701 1 17 1 1 1 H18 H 1 7.233 4 H19 bmse000701 1 18 1 1 1 H19 H 1 7.142 4 H20 bmse000701 1 19 1 1 1 H14 H 1 7.233 4 H21 bmse000701 1 20 1 1 1 H15 H 1 7.142 4 H22 bmse000701 1 21 1 1 1 H13 H 1 7.233 4 H23 bmse000701 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse000701 1 1 6 bmse000701 1 1 8 bmse000701 1 1 9 bmse000701 1 1 10 bmse000701 1 2 17 bmse000701 1 2 18 bmse000701 1 2 19 bmse000701 1 2 20 bmse000701 1 2 21 bmse000701 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 bmse000701 _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' 6493.50649350649 bmse000701 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 bmse000701 1 2 $software_2 bmse000701 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 1 2 bmse000701 1 3 bmse000701 1 4 bmse000701 1 5 bmse000701 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 integration bmse000701 1 2 3 integration bmse000701 1 3 2 integration bmse000701 1 4 2 integration bmse000701 1 5 2 integration bmse000701 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.233 t bmse000701 1 2 1 7.142 m bmse000701 1 3 1 2.633 t bmse000701 1 4 1 2.259 t bmse000701 1 5 1 1.895 qn bmse000701 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.233 1 1 1 H18 bmse000701 1 1 1 7.233 1 1 1 H19 bmse000701 1 1 1 7.233 1 1 1 H14 bmse000701 1 1 1 7.233 1 1 1 H15 bmse000701 1 1 1 7.233 1 1 1 H13 bmse000701 1 2 1 7.142 1 1 1 H18 bmse000701 1 2 1 7.142 1 1 1 H19 bmse000701 1 2 1 7.142 1 1 1 H14 bmse000701 1 2 1 7.142 1 1 1 H15 bmse000701 1 2 1 7.142 1 1 1 H13 bmse000701 1 3 1 2.633 1 1 1 H20 bmse000701 1 3 1 2.633 1 1 1 H21 bmse000701 1 4 1 2.259 1 1 1 H22 bmse000701 1 4 1 2.259 1 1 1 H23 bmse000701 1 5 1 1.895 1 1 1 H16 bmse000701 1 5 1 1.895 1 1 1 H17 bmse000701 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000701 1 2 bmse000701 1 3 bmse000701 1 4 bmse000701 1 5 bmse000701 1 6 bmse000701 1 7 bmse000701 1 8 bmse000701 1 9 bmse000701 1 10 bmse000701 1 11 bmse000701 1 12 bmse000701 1 13 bmse000701 1 14 bmse000701 1 15 bmse000701 1 16 bmse000701 1 17 bmse000701 1 18 bmse000701 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 16.286 Height bmse000701 1 2 40.685 Height bmse000701 1 3 30.964 Height bmse000701 1 4 46.533 Height bmse000701 1 5 44.108 Height bmse000701 1 6 22.234 Height bmse000701 1 7 9.474 Height bmse000701 1 8 22.912 Height bmse000701 1 9 39.132 Height bmse000701 1 10 25.434 Height bmse000701 1 11 23.789 Height bmse000701 1 12 48.346 Height bmse000701 1 13 28.418 Height bmse000701 1 14 7.786 Height bmse000701 1 15 23.560 Height bmse000701 1 16 31.952 Height bmse000701 1 17 21.917 Height bmse000701 1 18 6.849 Height bmse000701 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 7.247 bmse000701 1 2 1 7.232 bmse000701 1 3 1 7.217 bmse000701 1 4 1 7.162 bmse000701 1 5 1 7.147 bmse000701 1 6 1 7.130 bmse000701 1 7 1 7.116 bmse000701 1 8 1 2.648 bmse000701 1 9 1 2.632 bmse000701 1 10 1 2.617 bmse000701 1 11 1 2.273 bmse000701 1 12 1 2.258 bmse000701 1 13 1 2.243 bmse000701 1 14 1 1.925 bmse000701 1 15 1 1.909 bmse000701 1 16 1 1.894 bmse000701 1 17 1 1.879 bmse000701 1 18 1 1.865 bmse000701 1 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 bmse000701 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _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 C 13 'Full C' 29761.9047619048 bmse000701 2 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 bmse000701 2 2 $software_2 bmse000701 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 2 2 bmse000701 2 3 bmse000701 2 4 bmse000701 2 5 bmse000701 2 6 bmse000701 2 7 bmse000701 2 8 bmse000701 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 176.446 bmse000701 2 2 1 142.363 bmse000701 2 3 1 129.108 bmse000701 2 4 1 129.005 bmse000701 2 5 1 126.576 bmse000701 2 6 1 35.835 bmse000701 2 7 1 33.969 bmse000701 2 8 1 27.598 bmse000701 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 176.446 1 1 1 C10 bmse000701 2 2 1 142.363 1 1 1 C9 bmse000701 2 3 1 129.108 1 1 1 C5 bmse000701 2 3 1 129.108 1 1 1 C6 bmse000701 2 3 1 129.108 1 1 1 C2 bmse000701 2 3 1 129.108 1 1 1 C3 bmse000701 2 3 1 129.108 1 1 1 C1 bmse000701 2 4 1 129.005 1 1 1 C5 bmse000701 2 4 1 129.005 1 1 1 C6 bmse000701 2 4 1 129.005 1 1 1 C2 bmse000701 2 4 1 129.005 1 1 1 C3 bmse000701 2 4 1 129.005 1 1 1 C1 bmse000701 2 5 1 126.576 1 1 1 C5 bmse000701 2 5 1 126.576 1 1 1 C6 bmse000701 2 5 1 126.576 1 1 1 C2 bmse000701 2 5 1 126.576 1 1 1 C3 bmse000701 2 5 1 126.576 1 1 1 C1 bmse000701 2 6 1 35.835 1 1 1 C7 bmse000701 2 7 1 33.969 1 1 1 C8 bmse000701 2 8 1 27.598 1 1 1 C4 bmse000701 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000701 2 2 bmse000701 2 3 bmse000701 2 4 bmse000701 2 5 bmse000701 2 6 bmse000701 2 7 bmse000701 2 8 bmse000701 2 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 7.537 Height bmse000701 2 2 7.782 Height bmse000701 2 3 30.087 Height bmse000701 2 4 21.073 Height bmse000701 2 5 15.900 Height bmse000701 2 6 22.368 Height bmse000701 2 7 19.999 Height bmse000701 2 8 22.530 Height bmse000701 2 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 1 176.470 bmse000701 2 2 1 142.385 bmse000701 2 3 1 129.125 bmse000701 2 4 1 129.004 bmse000701 2 5 1 126.580 bmse000701 2 6 1 35.846 bmse000701 2 7 1 33.984 bmse000701 2 8 1 27.606 bmse000701 2 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 bmse000701 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _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 C 13 'Full C' 29761.9047619048 bmse000701 3 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 bmse000701 3 2 $software_2 bmse000701 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 3 2 bmse000701 3 3 bmse000701 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 129.104 bmse000701 3 2 1 129.002 bmse000701 3 3 1 126.573 bmse000701 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 129.104 1 1 1 C5 bmse000701 3 1 1 129.104 1 1 1 C6 bmse000701 3 1 1 129.104 1 1 1 C2 bmse000701 3 1 1 129.104 1 1 1 C3 bmse000701 3 1 1 129.104 1 1 1 C1 bmse000701 3 2 1 129.002 1 1 1 C5 bmse000701 3 2 1 129.002 1 1 1 C6 bmse000701 3 2 1 129.002 1 1 1 C2 bmse000701 3 2 1 129.002 1 1 1 C3 bmse000701 3 2 1 129.002 1 1 1 C1 bmse000701 3 3 1 126.573 1 1 1 C5 bmse000701 3 3 1 126.573 1 1 1 C6 bmse000701 3 3 1 126.573 1 1 1 C2 bmse000701 3 3 1 126.573 1 1 1 C3 bmse000701 3 3 1 126.573 1 1 1 C1 bmse000701 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000701 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 C 13 'Full C' 29761.9047619048 bmse000701 4 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 bmse000701 4 2 $software_2 bmse000701 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 4 2 bmse000701 4 3 bmse000701 4 4 bmse000701 4 5 bmse000701 4 6 bmse000701 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 129.103 positive bmse000701 4 2 1 129.001 positive bmse000701 4 3 1 126.573 positive bmse000701 4 4 1 35.83 negative bmse000701 4 5 1 33.965 negative bmse000701 4 6 1 27.593 negative bmse000701 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 129.103 1 1 1 C5 bmse000701 4 1 1 129.103 1 1 1 C6 bmse000701 4 1 1 129.103 1 1 1 C2 bmse000701 4 1 1 129.103 1 1 1 C3 bmse000701 4 1 1 129.103 1 1 1 C1 bmse000701 4 2 1 129.001 1 1 1 C5 bmse000701 4 2 1 129.001 1 1 1 C6 bmse000701 4 2 1 129.001 1 1 1 C2 bmse000701 4 2 1 129.001 1 1 1 C3 bmse000701 4 2 1 129.001 1 1 1 C1 bmse000701 4 3 1 126.573 1 1 1 C5 bmse000701 4 3 1 126.573 1 1 1 C6 bmse000701 4 3 1 126.573 1 1 1 C2 bmse000701 4 3 1 126.573 1 1 1 C3 bmse000701 4 3 1 126.573 1 1 1 C1 bmse000701 4 4 1 35.83 1 1 1 C7 bmse000701 4 5 1 33.965 1 1 1 C8 bmse000701 4 6 1 27.593 1 1 1 C4 bmse000701 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000701 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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' 6493.50649350649 bmse000701 5 2 C 13 'Full C' 18854.049891114 bmse000701 5 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 bmse000701 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 5 2 bmse000701 5 3 bmse000701 5 4 bmse000701 5 5 bmse000701 5 6 bmse000701 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.162 bmse000701 5 1 2 128.979 bmse000701 5 2 1 7.237 bmse000701 5 2 2 128.862 bmse000701 5 3 1 7.141 bmse000701 5 3 2 126.523 bmse000701 5 4 1 2.638 bmse000701 5 4 2 35.747 bmse000701 5 5 1 2.272 bmse000701 5 5 2 33.998 bmse000701 5 6 1 1.899 bmse000701 5 6 2 27.524 bmse000701 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 7.162 1 1 1 H18 ? bmse000701 5 1 1 7.162 1 1 1 H19 ? bmse000701 5 1 1 7.162 1 1 1 H14 ? bmse000701 5 1 1 7.162 1 1 1 H15 ? bmse000701 5 1 1 7.162 1 1 1 H13 ? bmse000701 5 1 2 128.979 1 1 1 C5 ? bmse000701 5 1 2 128.979 1 1 1 C6 ? bmse000701 5 1 2 128.979 1 1 1 C2 ? bmse000701 5 1 2 128.979 1 1 1 C3 ? bmse000701 5 1 2 128.979 1 1 1 C1 ? bmse000701 5 2 1 7.237 1 1 1 H18 ? bmse000701 5 2 1 7.237 1 1 1 H19 ? bmse000701 5 2 1 7.237 1 1 1 H14 ? bmse000701 5 2 1 7.237 1 1 1 H15 ? bmse000701 5 2 1 7.237 1 1 1 H13 ? bmse000701 5 2 2 128.862 1 1 1 C5 ? bmse000701 5 2 2 128.862 1 1 1 C6 ? bmse000701 5 2 2 128.862 1 1 1 C2 ? bmse000701 5 2 2 128.862 1 1 1 C3 ? bmse000701 5 2 2 128.862 1 1 1 C1 ? bmse000701 5 3 1 7.141 1 1 1 H18 ? bmse000701 5 3 1 7.141 1 1 1 H19 ? bmse000701 5 3 1 7.141 1 1 1 H14 ? bmse000701 5 3 1 7.141 1 1 1 H15 ? bmse000701 5 3 1 7.141 1 1 1 H13 ? bmse000701 5 3 2 126.523 1 1 1 C5 ? bmse000701 5 3 2 126.523 1 1 1 C6 ? bmse000701 5 3 2 126.523 1 1 1 C2 ? bmse000701 5 3 2 126.523 1 1 1 C3 ? bmse000701 5 3 2 126.523 1 1 1 C1 ? bmse000701 5 4 1 2.638 1 1 1 H20 ? bmse000701 5 4 1 2.638 1 1 1 H21 ? bmse000701 5 4 2 35.747 1 1 1 C7 ? bmse000701 5 5 1 2.272 1 1 1 H22 ? bmse000701 5 5 1 2.272 1 1 1 H23 ? bmse000701 5 5 2 33.998 1 1 1 C8 ? bmse000701 5 6 1 1.899 1 1 1 H16 'Long range coupling with peak(s) to c 3, 6' bmse000701 5 6 1 1.899 1 1 1 H17 'Long range coupling with peak(s) to c 3, 6' bmse000701 5 6 2 27.524 1 1 1 C4 'Long range coupling with peak(s) to c 3, 6' bmse000701 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000701 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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' 6493.50649350649 bmse000701 6 2 C 13 'Full C' 29664.5950108848 bmse000701 6 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 bmse000701 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000701 6 2 bmse000701 6 3 bmse000701 6 4 bmse000701 6 5 bmse000701 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.889 bmse000701 6 1 2 176.328 bmse000701 6 2 1 2.258 bmse000701 6 2 2 176.328 bmse000701 6 3 1 7.156 bmse000701 6 3 2 35.807 bmse000701 6 4 1 2.629 bmse000701 6 4 2 142.369 bmse000701 6 5 1 1.893 bmse000701 6 5 2 142.288 bmse000701 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.889 1 1 1 H16 bmse000701 6 1 1 1.889 1 1 1 H17 bmse000701 6 1 2 176.328 1 1 1 C10 bmse000701 6 2 1 2.258 1 1 1 H22 bmse000701 6 2 1 2.258 1 1 1 H23 bmse000701 6 2 2 176.328 1 1 1 C10 bmse000701 6 3 1 7.156 1 1 1 H18 bmse000701 6 3 1 7.156 1 1 1 H19 bmse000701 6 3 2 35.807 1 1 1 C7 bmse000701 6 4 1 2.629 1 1 1 H20 bmse000701 6 4 1 2.629 1 1 1 H21 bmse000701 6 4 2 142.369 1 1 1 C9 bmse000701 6 5 1 1.893 1 1 1 H16 bmse000701 6 5 1 1.893 1 1 1 H17 bmse000701 6 5 2 142.288 1 1 1 C9 bmse000701 6 stop_ save_