data_bmse000174 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000174 _Entry.Title 5_acetylamino_2_nitrobenzoic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-19 _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/BMSE000174 _Entry.BMRB_internal_directory_name 5_acetylamino_2_nitrobenzoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000174 2 Ian Lewis ? bmse000174 3 Gareth Westler ? bmse000174 4 Mark Anderson E. bmse000174 5 John Markley L. bmse000174 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 bmse000174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse000174 '1H chemical shifts' 8 bmse000174 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' bmse000174 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000174 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000174 4 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000174 5 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000174 6 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000174 7 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000174 8 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000174 9 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000174 10 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000174 11 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000174 12 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000174 13 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000174 14 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000174 15 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000174 16 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000174 17 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from 5-(acetylamino)-2-nitrobenzoic acid for database consistency' bmse000174 18 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000174 19 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164997 to database loop' bmse000174 20 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000174 21 . . 2012-10-19 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000174 22 . . 2012-10-19 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000174 23 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000174 24 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000174 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000174 _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. bmse000174 1 2 T. Barrett T. ? bmse000174 1 3 D. Benson D. A. bmse000174 1 4 S. Bryant S. H. bmse000174 1 5 K. Canese K. ? bmse000174 1 6 V. Chetvenin V. ? bmse000174 1 7 D. Church D. M. bmse000174 1 8 M. DiCuccio M. ? bmse000174 1 9 R. Edgar R. ? bmse000174 1 10 S. Federhen S. ? bmse000174 1 11 L. Geer L. Y. bmse000174 1 12 W. Helmberg W. ? bmse000174 1 13 Y. Kapustin Y. ? bmse000174 1 14 D. Kenton D. L. bmse000174 1 15 O. Khovayko O. ? bmse000174 1 16 D. Lipman D. J. bmse000174 1 17 T. Madden T. L. bmse000174 1 18 D. Maglott D. R. bmse000174 1 19 J. Ostell J. ? bmse000174 1 20 K. Pruitt K. D. bmse000174 1 21 G. Schuler G. D. bmse000174 1 22 L. Schriml L. M. bmse000174 1 23 E. Sequeira E. ? bmse000174 1 24 S. Sherry S. T. bmse000174 1 25 K. Sirotkin K. ? bmse000174 1 26 A. Souvorov A. ? bmse000174 1 27 G. Starchenko G. ? bmse000174 1 28 T. Suzek T. O. bmse000174 1 29 R. Tatusov R. ? bmse000174 1 30 T. Tatusova T. A. bmse000174 1 31 L. Bagner L. ? bmse000174 1 32 E. Yaschenko E. ? bmse000174 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000174 _Assembly.ID 1 _Assembly.Name '5-(Acetylamino)-2-nitrobenzoic 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 5_acetylamino_2_nitrobenzoic_acid 1 $5_acetylamino_2_nitrobenzoic_acid yes native no no bmse000174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5_acetylamino_2_nitrobenzoic_acid _Entity.Sf_category entity _Entity.Sf_framecode 5_acetylamino_2_nitrobenzoic_acid _Entity.Entry_ID bmse000174 _Entity.ID 1 _Entity.Name '5-(acetylamino)-2-nitrobenzoic 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 bmse000174 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 bmse000174 _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 $5_acetylamino_2_nitrobenzoic_acid n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000174 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 bmse000174 _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 $5_acetylamino_2_nitrobenzoic_acid 'chemical synthesis' bmse000174 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 bmse000174 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '5-(Acetylamino)-2-nitrobenzoic acid' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14) _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H8 N2 O5' _Chem_comp.Formula_weight 224.1702200000 _Chem_comp.Formula_mono_iso_wt_nat 224.043321378 _Chem_comp.Formula_mono_iso_wt_13C 233.073514918 _Chem_comp.Formula_mono_iso_wt_15N 226.037391164 _Chem_comp.Formula_mono_iso_wt_13C_15N 235.0675847043 _Chem_comp.Image_file_name bmse000174.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000174.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 '5-Acetamido-2-nitrobenzoic acid' synonym bmse000174 1 'Benzoic acid, 5-(acetylamino)-2-nitro-' synonym bmse000174 1 '5-Acetylamino-2-nitrobenzoic acid' synonym bmse000174 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/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14) ; INCHI na na bmse000174 1 InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14) INCHI ALATIS 3.003 bmse000174 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 '5-acetamido-2-nitro-benzoic acid' IUPAC bmse000174 1 '5-acetamido-2-nitro-benzoic acid' IUPAC_TRADITIONAL bmse000174 1 '5-acetamido-2-nitro-benzoic acid' IUPAC_CAS bmse000174 1 '5-acetamido-2-nitro-benzoic acid' IUPAC_OPENEYE bmse000174 1 '5-acetamido-2-nitro-benzoic acid' IUPAC_SYSTEMATIC bmse000174 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O bmse000174 1 canonical CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O bmse000174 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 C1 C 7.1962 -2.8100 1 bmse000174 1 C2 C 4.5981 -1.3100 2 bmse000174 1 C3 C 3.7321 -0.8100 3 bmse000174 1 C4 C 5.4641 0.1900 4 bmse000174 1 C6 C 5.4641 -0.8100 5 bmse000174 1 C8 C 3.7321 0.1900 6 bmse000174 1 C7 C 4.5981 0.6900 7 bmse000174 1 C5 C 6.3301 -2.3100 8 bmse000174 1 C9 C 4.5981 1.6900 9 bmse000174 1 N10 N 6.3301 -1.3100 10 bmse000174 1 N11 N 2.8660 0.6900 11 bmse000174 1 O13 O 5.4641 2.1900 12 bmse000174 1 O15 O 2.0000 0.1900 13 bmse000174 1 O12 O 5.4641 -2.8100 14 bmse000174 1 O14 O 3.7321 2.1900 15 bmse000174 1 O16 O 2.8660 1.6900 16 bmse000174 1 H17 H 6.8862 -3.3469 17 bmse000174 1 H19 H 7.7331 -3.1200 18 bmse000174 1 H18 H 7.5062 -2.2731 19 bmse000174 1 H20 H 4.5981 -1.9300 20 bmse000174 1 H21 H 3.1951 -1.1200 21 bmse000174 1 H22 H 6.0010 0.5000 22 bmse000174 1 H23 H 6.8671 -1.0000 23 bmse000174 1 H24 H 5.4641 2.8100 24 bmse000174 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000174 1 C2 C2 BMRB bmse000174 1 C3 C3 BMRB bmse000174 1 C4 C4 BMRB bmse000174 1 C6 C5 BMRB bmse000174 1 C8 C6 BMRB bmse000174 1 C7 C7 BMRB bmse000174 1 C5 C8 BMRB bmse000174 1 C9 C9 BMRB bmse000174 1 N10 N10 BMRB bmse000174 1 N11 N11 BMRB bmse000174 1 O13 O12 BMRB bmse000174 1 O15 O13 BMRB bmse000174 1 O12 O14 BMRB bmse000174 1 O14 O15 BMRB bmse000174 1 O16 O16 BMRB bmse000174 1 H17 H17 BMRB bmse000174 1 H19 H18 BMRB bmse000174 1 H18 H19 BMRB bmse000174 1 H20 H20 BMRB bmse000174 1 H21 H21 BMRB bmse000174 1 H22 H22 BMRB bmse000174 1 H23 H23 BMRB bmse000174 1 H24 H24 BMRB bmse000174 1 C1 C1 ALATIS bmse000174 1 C2 C2 ALATIS bmse000174 1 C3 C3 ALATIS bmse000174 1 C4 C4 ALATIS bmse000174 1 C6 C6 ALATIS bmse000174 1 C8 C8 ALATIS bmse000174 1 C7 C7 ALATIS bmse000174 1 C5 C5 ALATIS bmse000174 1 C9 C9 ALATIS bmse000174 1 N10 N10 ALATIS bmse000174 1 N11 N11 ALATIS bmse000174 1 O13 O13 ALATIS bmse000174 1 O15 O15 ALATIS bmse000174 1 O12 O12 ALATIS bmse000174 1 O14 O14 ALATIS bmse000174 1 O16 O16 ALATIS bmse000174 1 H17 H17 ALATIS bmse000174 1 H19 H19 ALATIS bmse000174 1 H18 H18 ALATIS bmse000174 1 H20 H20 ALATIS bmse000174 1 H21 H21 ALATIS bmse000174 1 H22 H22 ALATIS bmse000174 1 H23 H23 ALATIS bmse000174 1 H24 H24 ALATIS bmse000174 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 C1 C5 bmse000174 1 2 covalent SING C1 H17 bmse000174 1 3 covalent SING C1 H19 bmse000174 1 4 covalent SING C1 H18 bmse000174 1 5 covalent DOUB C2 C3 bmse000174 1 6 covalent SING C2 C6 bmse000174 1 7 covalent SING C2 H20 bmse000174 1 8 covalent SING C3 C8 bmse000174 1 9 covalent SING C3 H21 bmse000174 1 10 covalent DOUB C4 C6 bmse000174 1 11 covalent SING C4 C7 bmse000174 1 12 covalent SING C4 H22 bmse000174 1 13 covalent SING C6 N10 bmse000174 1 14 covalent DOUB C8 C7 bmse000174 1 15 covalent SING C8 N11 bmse000174 1 16 covalent SING C7 C9 bmse000174 1 17 covalent SING C5 N10 bmse000174 1 18 covalent DOUB C5 O12 bmse000174 1 19 covalent SING C9 O13 bmse000174 1 20 covalent DOUB C9 O14 bmse000174 1 21 covalent SING N10 H23 bmse000174 1 22 covalent SING N11 O15 bmse000174 1 23 covalent DOUB N11 O16 bmse000174 1 24 covalent SING O13 H24 bmse000174 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 85164997 sid '5-(Acetylamino)-2-nitrobenzoic acid' 'matching entry' bmse000174 1 no PubChem 655125 sid '5-(Acetylamino)-2-nitrobenzoic acid' 'matching entry' bmse000174 1 no PubChem 78076 cid '5-(Acetylamino)-2-nitrobenzoic acid' 'matching entry' bmse000174 1 no 'CAS Registry' 4368-83-6 'registry number' '5-(Acetylamino)-2-nitrobenzoic acid' 'matching entry' bmse000174 1 no EINECS 224-461-4 ? '5-(Acetylamino)-2-nitrobenzoic acid' 'matching entry' bmse000174 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 bmse000174 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000174 _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 '5-Acetamido-2-nitrobenzoic acid' 'natural abundance' 1 $5_acetylamino_2_nitrobenzoic_acid Solute 100 mM Maybridge '5-(acetylamino)-2-nitrobenzoic acid' bmse000174 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000174 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000174 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000174 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000174 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 bmse000174 _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 bmse000174 1 temperature 298 K bmse000174 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000174 _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' bmse000174 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000174 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000174 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000174 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000174 2 Processing bmse000174 2 'Data analysis' bmse000174 2 'Peak picking' bmse000174 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000174 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000174 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000174 3 Processing bmse000174 3 'Data analysis' bmse000174 3 'Peak picking' bmse000174 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 bmse000174 _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 bmse000174 _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 bmse000174 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000174 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000174 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000174 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000174 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000174 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' bmse000174 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000174 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000174 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000174 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000174 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000174 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000174 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000174 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000174 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000174 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000174 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000174 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000174 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 bmse000174 _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 bmse000174 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000174 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 bmse000174 _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 bmse000174 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000174 1 3 '1D 13C' 1 $sample_1 bmse000174 1 4 '1D DEPT90' 1 $sample_1 bmse000174 1 5 '1D DEPT135' 1 $sample_1 bmse000174 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000174 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 bmse000174 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 C1 C 13 26.073 1 C1 bmse000174 1 2 1 1 1 C2 C 13 128.576 4 C2 bmse000174 1 3 1 1 1 C2 C 13 122.200 4 C2 bmse000174 1 4 1 1 1 C3 C 13 128.576 4 C3 bmse000174 1 5 1 1 1 C3 C 13 122.200 4 C3 bmse000174 1 6 1 1 1 C4 C 13 120.531 1 C4 bmse000174 1 7 1 1 1 C6 C 13 146.121 4 C5 bmse000174 1 8 1 1 1 C6 C 13 142.175 4 C5 bmse000174 1 9 1 1 1 C6 C 13 140.399 4 C5 bmse000174 1 10 1 1 1 C8 C 13 146.121 4 C6 bmse000174 1 11 1 1 1 C8 C 13 142.175 4 C6 bmse000174 1 12 1 1 1 C8 C 13 140.399 4 C6 bmse000174 1 13 1 1 1 C7 C 13 146.121 4 C7 bmse000174 1 14 1 1 1 C7 C 13 142.175 4 C7 bmse000174 1 15 1 1 1 C7 C 13 140.399 4 C7 bmse000174 1 16 1 1 1 C5 C 13 177.112 4 C8 bmse000174 1 17 1 1 1 C5 C 13 175.843 4 C8 bmse000174 1 18 1 1 1 C9 C 13 177.112 4 C9 bmse000174 1 19 1 1 1 C9 C 13 175.843 4 C9 bmse000174 1 20 1 1 1 H17 H 1 2.181 1 H17 bmse000174 1 21 1 1 1 H19 H 1 2.181 1 H18 bmse000174 1 22 1 1 1 H18 H 1 2.181 1 H19 bmse000174 1 23 1 1 1 H20 H 1 8.070 4 H20 bmse000174 1 24 1 1 1 H20 H 1 7.583 4 H20 bmse000174 1 25 1 1 1 H21 H 1 8.070 4 H21 bmse000174 1 26 1 1 1 H21 H 1 7.583 4 H21 bmse000174 1 27 1 1 1 H22 H 1 7.530 1 H22 bmse000174 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 bmse000174 _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 bmse000174 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 bmse000174 1 3 $software_3 bmse000174 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000174 1 2 bmse000174 1 3 bmse000174 1 4 bmse000174 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 1 0.5 integration bmse000174 1 2 1 0.5 integration bmse000174 1 3 1 0.5 integration bmse000174 1 4 3 0.5 integration bmse000174 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 8.070 d bmse000174 1 2 1 7.583 m bmse000174 1 3 1 7.530 d bmse000174 1 4 1 2.181 s bmse000174 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 8.070 1 1 1 1 H20 bmse000174 1 1 1 8.070 1 1 1 1 H21 bmse000174 1 2 1 7.583 1 1 1 1 H20 bmse000174 1 2 1 7.583 1 1 1 1 H21 bmse000174 1 3 1 7.530 1 1 1 1 H22 bmse000174 1 4 1 2.181 1 1 1 1 H17 bmse000174 1 4 1 2.181 1 1 1 1 H19 bmse000174 1 4 1 2.181 1 1 1 1 H18 bmse000174 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000174 1 2 bmse000174 1 3 bmse000174 1 4 bmse000174 1 5 bmse000174 1 6 bmse000174 1 7 bmse000174 1 8 bmse000174 1 9 bmse000174 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 126980 Height bmse000174 1 2 139523 Height bmse000174 1 3 69101 Height bmse000174 1 4 78608 Height bmse000174 1 5 70527 Height bmse000174 1 6 77144 Height bmse000174 1 7 153747 Height bmse000174 1 8 131712 Height bmse000174 1 9 797038 Height bmse000174 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 8.081 bmse000174 1 2 1 8.059 bmse000174 1 3 1 7.594 bmse000174 1 4 1 7.589 bmse000174 1 5 1 7.572 bmse000174 1 6 1 7.567 bmse000174 1 7 1 7.530 bmse000174 1 8 1 7.525 bmse000174 1 9 1 2.179 bmse000174 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 bmse000174 _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 bmse000174 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 bmse000174 2 3 $software_3 bmse000174 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000174 2 2 bmse000174 2 3 bmse000174 2 4 bmse000174 2 5 bmse000174 2 6 bmse000174 2 7 bmse000174 2 8 bmse000174 2 9 bmse000174 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 1 177.112 bmse000174 2 2 1 175.843 bmse000174 2 3 1 146.121 bmse000174 2 4 1 142.175 bmse000174 2 5 1 140.399 bmse000174 2 6 1 128.576 bmse000174 2 7 1 122.200 bmse000174 2 8 1 120.531 bmse000174 2 9 1 26.073 bmse000174 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 1 177.112 1 1 1 1 C5 bmse000174 2 1 1 177.112 1 1 1 1 C9 bmse000174 2 2 1 175.843 1 1 1 1 C5 bmse000174 2 2 1 175.843 1 1 1 1 C9 bmse000174 2 3 1 146.121 1 1 1 1 C6 bmse000174 2 3 1 146.121 1 1 1 1 C8 bmse000174 2 3 1 146.121 1 1 1 1 C7 bmse000174 2 4 1 142.175 1 1 1 1 C6 bmse000174 2 4 1 142.175 1 1 1 1 C8 bmse000174 2 4 1 142.175 1 1 1 1 C7 bmse000174 2 5 1 140.399 1 1 1 1 C6 bmse000174 2 5 1 140.399 1 1 1 1 C8 bmse000174 2 5 1 140.399 1 1 1 1 C7 bmse000174 2 6 1 128.576 1 1 1 1 C2 bmse000174 2 6 1 128.576 1 1 1 1 C3 bmse000174 2 7 1 122.200 1 1 1 1 C2 bmse000174 2 7 1 122.200 1 1 1 1 C3 bmse000174 2 8 1 120.531 1 1 1 1 C4 bmse000174 2 9 1 26.073 1 1 1 1 C1 bmse000174 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000174 2 2 bmse000174 2 3 bmse000174 2 4 bmse000174 2 5 bmse000174 2 6 bmse000174 2 7 bmse000174 2 8 bmse000174 2 9 bmse000174 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 98009136 Height bmse000174 2 2 95650272 Height bmse000174 2 3 157331312 Height bmse000174 2 4 69395456 Height bmse000174 2 5 158965712 Height bmse000174 2 6 376121952 Height bmse000174 2 7 247398544 Height bmse000174 2 8 271370400 Height bmse000174 2 9 246851504 Height bmse000174 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 1 177.137 bmse000174 2 2 1 175.867 bmse000174 2 3 1 146.141 bmse000174 2 4 1 142.195 bmse000174 2 5 1 140.426 bmse000174 2 6 1 128.594 bmse000174 2 7 1 122.226 bmse000174 2 8 1 120.554 bmse000174 2 9 1 26.094 bmse000174 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 bmse000174 _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 bmse000174 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 bmse000174 3 3 $software_3 bmse000174 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000174 3 2 bmse000174 3 3 bmse000174 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 1 128.578 bmse000174 3 2 1 122.203 bmse000174 3 3 1 120.534 bmse000174 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 1 128.578 1 1 1 1 C2 bmse000174 3 1 1 128.578 1 1 1 1 C3 bmse000174 3 2 1 122.203 1 1 1 1 C2 bmse000174 3 2 1 122.203 1 1 1 1 C3 bmse000174 3 3 1 120.534 1 1 1 1 C4 bmse000174 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 bmse000174 _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 bmse000174 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 bmse000174 4 3 $software_3 bmse000174 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000174 4 2 bmse000174 4 3 bmse000174 4 4 bmse000174 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 1 128.578 positive bmse000174 4 2 1 122.203 positive bmse000174 4 3 1 120.534 positive bmse000174 4 4 1 26.076 positive bmse000174 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 1 128.578 1 1 1 1 C2 bmse000174 4 1 1 128.578 1 1 1 1 C3 bmse000174 4 2 1 122.203 1 1 1 1 C2 bmse000174 4 2 1 122.203 1 1 1 1 C3 bmse000174 4 3 1 120.534 1 1 1 1 C4 bmse000174 4 4 1 26.076 1 1 1 1 C1 bmse000174 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 bmse000174 _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 bmse000174 5 2 C 13 'Full C' 14388.4892086331 bmse000174 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 bmse000174 5 3 $software_3 bmse000174 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000174 5 2 bmse000174 5 3 bmse000174 5 4 bmse000174 5 5 bmse000174 5 6 bmse000174 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 8.070 1JCH bmse000174 5 1 2 128.540 1JCH bmse000174 5 2 1 7.578 1JCH bmse000174 5 2 2 122.202 1JCH bmse000174 5 3 1 7.528 1JCH bmse000174 5 3 2 120.517 1JCH bmse000174 5 4 1 2.179 1JCH bmse000174 5 4 2 26.057 1JCH bmse000174 5 5 1 7.581 LR bmse000174 5 5 2 128.503 LR bmse000174 5 6 1 8.071 LR bmse000174 5 6 2 122.211 LR bmse000174 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 8.070 1 1 1 1 H20 bmse000174 5 1 1 8.070 1 1 1 1 H21 bmse000174 5 1 2 128.540 1 1 1 1 C2 bmse000174 5 1 2 128.540 1 1 1 1 C3 bmse000174 5 2 1 7.578 1 1 1 1 H20 bmse000174 5 2 1 7.578 1 1 1 1 H21 bmse000174 5 2 2 122.202 1 1 1 1 C2 bmse000174 5 2 2 122.202 1 1 1 1 C3 bmse000174 5 3 1 7.528 1 1 1 1 H22 bmse000174 5 3 2 120.517 1 1 1 1 C4 bmse000174 5 4 1 2.179 1 1 1 1 H17 bmse000174 5 4 1 2.179 1 1 1 1 H19 bmse000174 5 4 1 2.179 1 1 1 1 H18 bmse000174 5 4 2 26.057 1 1 1 1 C1 bmse000174 5 5 1 7.581 1 1 1 1 H20 bmse000174 5 5 1 7.581 1 1 1 1 H21 bmse000174 5 5 2 128.503 1 1 1 1 C2 bmse000174 5 5 2 128.503 1 1 1 1 C3 bmse000174 5 6 1 8.071 1 1 1 1 H20 bmse000174 5 6 1 8.071 1 1 1 1 H21 bmse000174 5 6 2 122.211 1 1 1 1 C2 bmse000174 5 6 2 122.211 1 1 1 1 C3 bmse000174 5 stop_ save_