data_bmse000147 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000147 _Entry.Title 4_aminoantipyrine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000147 _Entry.BMRB_internal_directory_name 4_aminoantipyrine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000147 2 Ian Lewis ? bmse000147 3 Gareth Westler ? bmse000147 4 Mark Anderson E. bmse000147 5 John Markley L. bmse000147 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 bmse000147 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000147 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000147 '1H chemical shifts' 11 bmse000147 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000147 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000147 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000147 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000147 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000147 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000147 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000147 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000147 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000147 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000147 11 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000147 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000147 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000147 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000147 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000147 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000147 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000147 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164976 to database loop' bmse000147 19 . . 2012-10-12 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000147 20 . . 2012-10-12 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000147 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000147 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000147 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000147 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000147 _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. bmse000147 1 2 T. Barrett T. ? bmse000147 1 3 D. Benson D. A. bmse000147 1 4 S. Bryant S. H. bmse000147 1 5 K. Canese K. ? bmse000147 1 6 V. Chetvenin V. ? bmse000147 1 7 D. Church D. M. bmse000147 1 8 M. DiCuccio M. ? bmse000147 1 9 R. Edgar R. ? bmse000147 1 10 S. Federhen S. ? bmse000147 1 11 L. Geer L. Y. bmse000147 1 12 W. Helmberg W. ? bmse000147 1 13 Y. Kapustin Y. ? bmse000147 1 14 D. Kenton D. L. bmse000147 1 15 O. Khovayko O. ? bmse000147 1 16 D. Lipman D. J. bmse000147 1 17 T. Madden T. L. bmse000147 1 18 D. Maglott D. R. bmse000147 1 19 J. Ostell J. ? bmse000147 1 20 K. Pruitt K. D. bmse000147 1 21 G. Schuler G. D. bmse000147 1 22 L. Schriml L. M. bmse000147 1 23 E. Sequeira E. ? bmse000147 1 24 S. Sherry S. T. bmse000147 1 25 K. Sirotkin K. ? bmse000147 1 26 A. Souvorov A. ? bmse000147 1 27 G. Starchenko G. ? bmse000147 1 28 T. Suzek T. O. bmse000147 1 29 R. Tatusov R. ? bmse000147 1 30 T. Tatusova T. A. bmse000147 1 31 L. Bagner L. ? bmse000147 1 32 E. Yaschenko E. ? bmse000147 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000147 _Assembly.ID 1 _Assembly.Name 4-Aminoantipyrine _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_aminoantipyrine 1 $4_aminoantipyrine yes native no no bmse000147 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4_aminoantipyrine _Entity.Sf_category entity _Entity.Sf_framecode 4_aminoantipyrine _Entity.Entry_ID bmse000147 _Entity.ID 1 _Entity.Name 4-Aminoantipyrine _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 bmse000147 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 bmse000147 _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_aminoantipyrine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000147 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 bmse000147 _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_aminoantipyrine 'chemical synthesis' bmse000147 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 bmse000147 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 4-Aminoantipyrine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H13 N3 O' _Chem_comp.Formula_weight 203.2404200000 _Chem_comp.Formula_mono_iso_wt_nat 203.105862055 _Chem_comp.Formula_mono_iso_wt_13C 214.142765271 _Chem_comp.Formula_mono_iso_wt_15N 206.096966735 _Chem_comp.Formula_mono_iso_wt_13C_15N 217.1338699504 _Chem_comp.Image_file_name bmse000147.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000147.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-Amminoantipirina [Italian]' synonym bmse000147 1 '3-Pyrazolin-5-one, 4-amino-2,3-dimethyl-1-phenyl-' synonym bmse000147 1 Metapirazone synonym bmse000147 1 4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one synonym bmse000147 1 4-AAP synonym bmse000147 1 4-Aminoantipyrene synonym bmse000147 1 '3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-' synonym bmse000147 1 Aminoantipyrine synonym bmse000147 1 Aminoazophene synonym bmse000147 1 Aminoantipyrin synonym bmse000147 1 4-Aminoantipyrine synonym bmse000147 1 4-Aminophenazone synonym bmse000147 1 Aminoazophenazone synonym bmse000147 1 AMPYRONE synonym bmse000147 1 'Antipyrine, 4-amino-' synonym bmse000147 1 Solnapyrin-A synonym bmse000147 1 1,5-Dimethyl-2-phenyl-4-aminopyrazoline synonym bmse000147 1 Solvapyrin-A synonym bmse000147 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/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 ; INCHI na na bmse000147 1 InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 INCHI ALATIS 3.003 bmse000147 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-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC bmse000147 1 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC_TRADITIONAL bmse000147 1 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC_CAS bmse000147 1 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC_OPENEYE bmse000147 1 4-amino-1,5-dimethyl-2-phenyl-pyrazol-3-one IUPAC_SYSTEMATIC bmse000147 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N bmse000147 1 canonical CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N bmse000147 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 H22 H 3.7601 -3.5771 1 bmse000147 1 H23 H 5.1630 -2.7671 2 bmse000147 1 H24 H 2.3571 -2.7671 3 bmse000147 1 H25 H 5.1630 -1.1471 4 bmse000147 1 H26 H 2.3571 -1.1471 5 bmse000147 1 H16 H 3.1739 2.7552 6 bmse000147 1 H18 H 2.3079 2.8923 7 bmse000147 1 H17 H 2.1707 2.0263 8 bmse000147 1 H21 H 1.8084 0.9113 9 bmse000147 1 H20 H 1.4103 0.1300 10 bmse000147 1 H19 H 2.1916 -0.2680 11 bmse000147 1 H27 H 4.5957 2.9571 12 bmse000147 1 H28 H 5.4645 2.3259 13 bmse000147 1 C3 C 3.7601 -2.9571 14 bmse000147 1 C4 C 4.6261 -2.4571 15 bmse000147 1 C5 C 2.8940 -2.4571 16 bmse000147 1 C6 C 4.6261 -1.4571 17 bmse000147 1 C7 C 2.8940 -1.4571 18 bmse000147 1 C9 C 3.7601 -0.9571 19 bmse000147 1 C10 C 4.2601 1.5817 20 bmse000147 1 C8 C 3.2601 1.5817 21 bmse000147 1 C11 C 4.5691 0.6307 22 bmse000147 1 C1 C 2.6723 2.3907 23 bmse000147 1 C2 C 2.0000 0.3216 24 bmse000147 1 N14 N 3.7601 0.0429 25 bmse000147 1 N13 N 2.9511 0.6307 26 bmse000147 1 N12 N 4.8479 2.3907 27 bmse000147 1 O15 O 5.5201 0.3216 28 bmse000147 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H22 H1 BMRB bmse000147 1 H23 H2 BMRB bmse000147 1 H24 H3 BMRB bmse000147 1 H25 H4 BMRB bmse000147 1 H26 H5 BMRB bmse000147 1 H16 H6 BMRB bmse000147 1 H18 H7 BMRB bmse000147 1 H17 H8 BMRB bmse000147 1 H21 H9 BMRB bmse000147 1 H20 H10 BMRB bmse000147 1 H19 H11 BMRB bmse000147 1 H27 H12 BMRB bmse000147 1 H28 H13 BMRB bmse000147 1 C3 C14 BMRB bmse000147 1 C4 C15 BMRB bmse000147 1 C5 C16 BMRB bmse000147 1 C6 C17 BMRB bmse000147 1 C7 C18 BMRB bmse000147 1 C9 C19 BMRB bmse000147 1 C10 C20 BMRB bmse000147 1 C8 C21 BMRB bmse000147 1 C11 C22 BMRB bmse000147 1 C1 C23 BMRB bmse000147 1 C2 C24 BMRB bmse000147 1 N14 N25 BMRB bmse000147 1 N13 N26 BMRB bmse000147 1 N12 N27 BMRB bmse000147 1 O15 O28 BMRB bmse000147 1 H22 H22 ALATIS bmse000147 1 H23 H23 ALATIS bmse000147 1 H24 H24 ALATIS bmse000147 1 H25 H25 ALATIS bmse000147 1 H26 H26 ALATIS bmse000147 1 H16 H16 ALATIS bmse000147 1 H18 H18 ALATIS bmse000147 1 H17 H17 ALATIS bmse000147 1 H21 H21 ALATIS bmse000147 1 H20 H20 ALATIS bmse000147 1 H19 H19 ALATIS bmse000147 1 H27 H27 ALATIS bmse000147 1 H28 H28 ALATIS bmse000147 1 C3 C3 ALATIS bmse000147 1 C4 C4 ALATIS bmse000147 1 C5 C5 ALATIS bmse000147 1 C6 C6 ALATIS bmse000147 1 C7 C7 ALATIS bmse000147 1 C9 C9 ALATIS bmse000147 1 C10 C10 ALATIS bmse000147 1 C8 C8 ALATIS bmse000147 1 C11 C11 ALATIS bmse000147 1 C1 C1 ALATIS bmse000147 1 C2 C2 ALATIS bmse000147 1 N14 N14 ALATIS bmse000147 1 N13 N13 ALATIS bmse000147 1 N12 N12 ALATIS bmse000147 1 O15 O15 ALATIS bmse000147 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 H22 C3 bmse000147 1 2 covalent SING H23 C4 bmse000147 1 3 covalent SING H24 C5 bmse000147 1 4 covalent SING H25 C6 bmse000147 1 5 covalent SING H26 C7 bmse000147 1 6 covalent SING H16 C1 bmse000147 1 7 covalent SING H18 C1 bmse000147 1 8 covalent SING H17 C1 bmse000147 1 9 covalent SING H21 C2 bmse000147 1 10 covalent SING H20 C2 bmse000147 1 11 covalent SING H19 C2 bmse000147 1 12 covalent SING H27 N12 bmse000147 1 13 covalent SING H28 N12 bmse000147 1 14 covalent DOUB C3 C4 bmse000147 1 15 covalent SING C3 C5 bmse000147 1 16 covalent SING C4 C6 bmse000147 1 17 covalent DOUB C5 C7 bmse000147 1 18 covalent DOUB C6 C9 bmse000147 1 19 covalent SING C7 C9 bmse000147 1 20 covalent SING C9 N14 bmse000147 1 21 covalent DOUB C10 C8 bmse000147 1 22 covalent SING C10 C11 bmse000147 1 23 covalent SING C10 N12 bmse000147 1 24 covalent SING C8 C1 bmse000147 1 25 covalent SING C8 N13 bmse000147 1 26 covalent SING C11 N14 bmse000147 1 27 covalent DOUB C11 O15 bmse000147 1 28 covalent SING C2 N13 bmse000147 1 29 covalent SING N14 N13 bmse000147 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 85164976 sid 4-Aminoantipyrine 'matching entry' bmse000147 1 no PubChem 149712 sid 4-Aminoantipyrine 'matching entry' bmse000147 1 no PubChem 2151 cid 4-Aminoantipyrine 'matching entry' bmse000147 1 no 'CAS Registry' 83-07-8 'registry number' 4-Aminoantipyrine 'matching entry' bmse000147 1 no NSC 60242 ? 4-Aminoantipyrine 'matching entry' bmse000147 1 no 'Beilstein Handbook Reference' 5-25-14-00096 ? 4-Aminoantipyrine 'matching entry' bmse000147 1 no EINECS 201-452-3 ? 4-Aminoantipyrine 'matching entry' bmse000147 1 no CCRIS 2906 ? 4-Aminoantipyrine 'matching entry' bmse000147 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 bmse000147 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000147 _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 1,5-Dimethyl-2-phenyl-4-aminopyrazoline 'natural abundance' 1 $4_aminoantipyrine Solute 100 mM Acros '4-Aminoantipyrine hydrochloride' 400630250 bmse000147 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000147 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000147 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000147 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000147 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 bmse000147 _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 bmse000147 1 temperature 298 K bmse000147 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000147 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000147 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000147 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000147 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000147 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000147 2 Processing bmse000147 2 'Data analysis' bmse000147 2 'Peak picking' bmse000147 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000147 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000147 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000147 3 Processing bmse000147 3 'Data analysis' bmse000147 3 'Peak picking' bmse000147 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000147 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000147 _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_400 bmse000147 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000147 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000147 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000147 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000147 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000147 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' bmse000147 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000147 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000147 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000147 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000147 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000147 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000147 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000147 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000147 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000147 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000147 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000147 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000147 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 bmse000147 _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 bmse000147 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000147 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 bmse000147 _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 bmse000147 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000147 1 3 '1D 13C' 1 $sample_1 bmse000147 1 4 '1D DEPT90' 1 $sample_1 bmse000147 1 5 '1D DEPT135' 1 $sample_1 bmse000147 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000147 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_3 bmse000147 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 H22 H 1 7.513 1 H1 bmse000147 1 2 1 1 1 H23 H 1 7.579 1 H2 bmse000147 1 3 1 1 1 H24 H 1 7.579 1 H3 bmse000147 1 4 1 1 1 H25 H 1 7.365 1 H4 bmse000147 1 5 1 1 1 H26 H 1 7.365 1 H5 bmse000147 1 6 1 1 1 H16 H 1 2.232 1 H6 bmse000147 1 7 1 1 1 H18 H 1 2.232 1 H7 bmse000147 1 8 1 1 1 H17 H 1 2.232 1 H8 bmse000147 1 9 1 1 1 H21 H 1 3.037 1 H9 bmse000147 1 10 1 1 1 H20 H 1 3.037 1 H10 bmse000147 1 11 1 1 1 H19 H 1 3.037 1 H11 bmse000147 1 12 1 1 1 C3 C 13 131.816 1 C14 bmse000147 1 13 1 1 1 C4 C 13 132.393 1 C15 bmse000147 1 14 1 1 1 C5 C 13 132.393 1 C16 bmse000147 1 15 1 1 1 C6 C 13 129.319 1 C17 bmse000147 1 16 1 1 1 C7 C 13 129.319 1 C18 bmse000147 1 17 1 1 1 C9 C 13 144.765 4 C19 bmse000147 1 18 1 1 1 C9 C 13 135.761 4 C19 bmse000147 1 19 1 1 1 C10 C 13 115.874 1 C20 bmse000147 1 20 1 1 1 C8 C 13 144.765 4 C21 bmse000147 1 21 1 1 1 C8 C 13 135.761 4 C21 bmse000147 1 22 1 1 1 C11 C 13 163.627 1 C22 bmse000147 1 23 1 1 1 C1 C 13 11.739 1 C23 bmse000147 1 24 1 1 1 C2 C 13 37.230 1 C24 bmse000147 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 bmse000147 _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' 4807.69230769231 bmse000147 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 2 $software_2 bmse000147 1 3 $software_3 bmse000147 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000147 1 2 bmse000147 1 3 bmse000147 1 4 bmse000147 1 5 bmse000147 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 2 0.5 integration bmse000147 1 2 1 0.5 integration bmse000147 1 3 2 0.5 integration bmse000147 1 4 3 0.5 integration bmse000147 1 5 3 0.5 integration bmse000147 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 7.579 t bmse000147 1 2 1 7.513 t bmse000147 1 3 1 7.365 d bmse000147 1 4 1 3.037 s bmse000147 1 5 1 2.232 s bmse000147 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.579 1 1 1 1 H23 bmse000147 1 1 1 7.579 1 1 1 1 H24 bmse000147 1 2 1 7.513 1 1 1 1 H22 bmse000147 1 3 1 7.365 1 1 1 1 H25 bmse000147 1 3 1 7.365 1 1 1 1 H26 bmse000147 1 4 1 3.037 1 1 1 1 H20 bmse000147 1 4 1 3.037 1 1 1 1 H19 bmse000147 1 4 1 3.037 1 1 1 1 H21 bmse000147 1 5 1 2.232 1 1 1 1 H16 bmse000147 1 5 1 2.232 1 1 1 1 H18 bmse000147 1 5 1 2.232 1 1 1 1 H17 bmse000147 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000147 1 2 bmse000147 1 3 bmse000147 1 4 bmse000147 1 5 bmse000147 1 6 bmse000147 1 7 bmse000147 1 8 bmse000147 1 9 bmse000147 1 10 bmse000147 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 37342 Height bmse000147 1 2 107609 Height bmse000147 1 3 86641 Height bmse000147 1 4 49133 Height bmse000147 1 5 52796 Height bmse000147 1 6 15391 Height bmse000147 1 7 112383 Height bmse000147 1 8 95770 Height bmse000147 1 9 483579 Height bmse000147 1 10 474874 Height bmse000147 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 7.596 bmse000147 1 2 1 7.579 bmse000147 1 3 1 7.559 bmse000147 1 4 1 7.530 bmse000147 1 5 1 7.512 bmse000147 1 6 1 7.494 bmse000147 1 7 1 7.373 bmse000147 1 8 1 7.355 bmse000147 1 9 1 3.036 bmse000147 1 10 1 2.231 bmse000147 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 bmse000147 _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' 25062.656641604 bmse000147 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 2 $software_2 bmse000147 2 3 $software_3 bmse000147 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000147 2 2 bmse000147 2 3 bmse000147 2 4 bmse000147 2 5 bmse000147 2 6 bmse000147 2 7 bmse000147 2 8 bmse000147 2 9 bmse000147 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 1 163.627 bmse000147 2 2 1 144.765 bmse000147 2 3 1 135.761 bmse000147 2 4 1 132.393 bmse000147 2 5 1 131.816 bmse000147 2 6 1 129.319 bmse000147 2 7 1 115.874 bmse000147 2 8 1 37.230 bmse000147 2 9 1 11.739 bmse000147 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 163.627 1 1 1 1 C11 bmse000147 2 2 1 144.765 1 1 1 1 C9 bmse000147 2 2 1 144.765 1 1 1 1 C8 bmse000147 2 3 1 135.761 1 1 1 1 C9 bmse000147 2 3 1 135.761 1 1 1 1 C8 bmse000147 2 4 1 132.393 1 1 1 1 C4 bmse000147 2 4 1 132.393 1 1 1 1 C5 bmse000147 2 5 1 131.816 1 1 1 1 C3 bmse000147 2 6 1 129.319 1 1 1 1 C6 bmse000147 2 6 1 129.319 1 1 1 1 C7 bmse000147 2 7 1 115.874 1 1 1 1 C10 bmse000147 2 8 1 37.230 1 1 1 1 C2 bmse000147 2 9 1 11.739 1 1 1 1 C1 bmse000147 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000147 2 2 bmse000147 2 3 bmse000147 2 4 bmse000147 2 5 bmse000147 2 6 bmse000147 2 7 bmse000147 2 8 bmse000147 2 9 bmse000147 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 37085892 Height bmse000147 2 2 82623264 Height bmse000147 2 3 69933792 Height bmse000147 2 4 499734880 Height bmse000147 2 5 233738464 Height bmse000147 2 6 607439552 Height bmse000147 2 7 24471192 Height bmse000147 2 8 226274864 Height bmse000147 2 9 202862848 Height bmse000147 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 1 163.653 bmse000147 2 2 1 144.793 bmse000147 2 3 1 135.787 bmse000147 2 4 1 132.419 bmse000147 2 5 1 131.841 bmse000147 2 6 1 129.344 bmse000147 2 7 1 115.891 bmse000147 2 8 1 37.249 bmse000147 2 9 1 11.763 bmse000147 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 bmse000147 _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' 17123.2876712329 bmse000147 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 2 $software_2 bmse000147 3 3 $software_3 bmse000147 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000147 3 2 bmse000147 3 3 bmse000147 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 1 132.397 bmse000147 3 2 1 131.818 bmse000147 3 3 1 129.322 bmse000147 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.397 1 1 1 1 C4 bmse000147 3 1 1 132.397 1 1 1 1 C5 bmse000147 3 2 1 131.818 1 1 1 1 C3 bmse000147 3 3 1 129.322 1 1 1 1 C6 bmse000147 3 3 1 129.322 1 1 1 1 C7 bmse000147 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 bmse000147 _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' 17123.2876712329 bmse000147 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 2 $software_2 bmse000147 4 3 $software_3 bmse000147 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000147 4 2 bmse000147 4 3 bmse000147 4 4 bmse000147 4 5 bmse000147 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 1 132.397 positive bmse000147 4 2 1 131.818 positive bmse000147 4 3 1 129.322 positive bmse000147 4 4 1 37.233 positive bmse000147 4 5 1 11.743 positive bmse000147 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.397 1 1 1 1 C4 bmse000147 4 1 1 132.397 1 1 1 1 C5 bmse000147 4 2 1 131.818 1 1 1 1 C3 bmse000147 4 3 1 129.322 1 1 1 1 C6 bmse000147 4 3 1 129.322 1 1 1 1 C7 bmse000147 4 4 1 37.233 1 1 1 1 C2 bmse000147 4 5 1 11.743 1 1 1 1 C8 bmse000147 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000147 _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' 4807.69230769231 bmse000147 5 2 C 13 'Full C' 15497.8690430066 bmse000147 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 bmse000147 5 3 $software_3 bmse000147 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000147 5 2 bmse000147 5 3 bmse000147 5 4 bmse000147 5 5 bmse000147 5 6 bmse000147 5 7 bmse000147 5 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 7.581 1JCH bmse000147 5 1 2 132.417 1JCH bmse000147 5 2 1 7.529 1JCH bmse000147 5 2 2 131.895 1JCH bmse000147 5 3 1 7.383 1JCH bmse000147 5 3 2 129.301 1JCH bmse000147 5 4 1 3.054 1JCH bmse000147 5 4 2 37.232 1JCH bmse000147 5 5 1 2.250 1JCH bmse000147 5 5 2 11.778 1JCH bmse000147 5 6 1 7.383 LR bmse000147 5 6 2 132.423 LR bmse000147 5 7 1 7.587 LR bmse000147 5 7 2 129.292 LR bmse000147 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_assembly_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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.581 1 1 1 1 H23 bmse000147 5 1 1 7.581 1 1 1 1 H24 bmse000147 5 1 2 132.417 1 1 1 1 C4 bmse000147 5 1 2 132.417 1 1 1 1 C5 bmse000147 5 2 1 7.529 1 1 1 1 H22 bmse000147 5 2 2 131.895 1 1 1 1 C3 bmse000147 5 3 1 7.383 1 1 1 1 H25 bmse000147 5 3 1 7.383 1 1 1 1 H26 bmse000147 5 3 2 129.301 1 1 1 1 C6 bmse000147 5 3 2 129.301 1 1 1 1 C7 bmse000147 5 4 1 3.054 1 1 1 1 H20 bmse000147 5 4 1 3.054 1 1 1 1 H19 bmse000147 5 4 1 3.054 1 1 1 1 H21 bmse000147 5 4 2 37.232 1 1 1 1 C2 bmse000147 5 5 1 2.250 1 1 1 1 H16 bmse000147 5 5 1 2.250 1 1 1 1 H18 bmse000147 5 5 1 2.250 1 1 1 1 H17 bmse000147 5 5 2 11.778 1 1 1 1 C8 bmse000147 5 6 1 7.383 1 1 1 1 H25 bmse000147 5 6 1 7.383 1 1 1 1 H26 bmse000147 5 6 2 132.423 1 1 1 1 C4 bmse000147 5 6 2 132.423 1 1 1 1 C5 bmse000147 5 7 1 7.587 1 1 1 1 H23 bmse000147 5 7 1 7.587 1 1 1 1 H24 bmse000147 5 7 2 129.292 1 1 1 1 C6 bmse000147 5 7 2 129.292 1 1 1 1 C7 bmse000147 5 stop_ save_