data_bmse000172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000172 _Entry.Title L_kynurenine _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/BMSE000172 _Entry.BMRB_internal_directory_name L_kynurenine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000172 2 Ian Lewis ? bmse000172 3 Gareth Westler ? bmse000172 4 Mark Anderson E. bmse000172 5 John Markley L. bmse000172 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 bmse000172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000172 '1H chemical shifts' 7 bmse000172 stop_ loop_ _Release.Release_number _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' bmse000172 2 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000172 3 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000172 4 2007-10-03 2006-02-23 update Author 'Transitions and assignments provided by Gareth Westler' bmse000172 5 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000172 6 2008-04-24 2006-02-23 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000172 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000172 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000172 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000172 10 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000172 11 2010-11-30 2006-02-23 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000172 12 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000172 13 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000172 14 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000172 15 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000172 16 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000172 17 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000172 18 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164995 to database loop' bmse000172 19 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000172 20 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000172 21 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000172 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000172 _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. bmse000172 1 2 T. Barrett T. ? bmse000172 1 3 D. Benson D. A. bmse000172 1 4 S. Bryant S. H. bmse000172 1 5 K. Canese K. ? bmse000172 1 6 V. Chetvenin V. ? bmse000172 1 7 D. Church D. M. bmse000172 1 8 M. DiCuccio M. ? bmse000172 1 9 R. Edgar R. ? bmse000172 1 10 S. Federhen S. ? bmse000172 1 11 L. Geer L. Y. bmse000172 1 12 W. Helmberg W. ? bmse000172 1 13 Y. Kapustin Y. ? bmse000172 1 14 D. Kenton D. L. bmse000172 1 15 O. Khovayko O. ? bmse000172 1 16 D. Lipman D. J. bmse000172 1 17 T. Madden T. L. bmse000172 1 18 D. Maglott D. R. bmse000172 1 19 J. Ostell J. ? bmse000172 1 20 K. Pruitt K. D. bmse000172 1 21 G. Schuler G. D. bmse000172 1 22 L. Schriml L. M. bmse000172 1 23 E. Sequeira E. ? bmse000172 1 24 S. Sherry S. T. bmse000172 1 25 K. Sirotkin K. ? bmse000172 1 26 A. Souvorov A. ? bmse000172 1 27 G. Starchenko G. ? bmse000172 1 28 T. Suzek T. O. bmse000172 1 29 R. Tatusov R. ? bmse000172 1 30 T. Tatusova T. A. bmse000172 1 31 L. Bagner L. ? bmse000172 1 32 E. Yaschenko E. ? bmse000172 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000172 _Assembly.ID 1 _Assembly.Name L-Kynurenine _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 L_kynurenine 1 $L_kynurenine yes native no no bmse000172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_kynurenine _Entity.Sf_category entity _Entity.Sf_framecode L_kynurenine _Entity.Entry_ID bmse000172 _Entity.ID 1 _Entity.Name L-Kynurenine _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 bmse000172 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 bmse000172 _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 $L_kynurenine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000172 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 bmse000172 _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 $L_kynurenine 'chemical synthesis' bmse000172 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 bmse000172 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Kynurenine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N2 O3' _Chem_comp.Formula_weight 208.2138800000 _Chem_comp.Formula_mono_iso_wt_nat 208.084792262 _Chem_comp.Formula_mono_iso_wt_13C 218.11834064 _Chem_comp.Formula_mono_iso_wt_15N 210.078862048 _Chem_comp.Formula_mono_iso_wt_13C_15N 220.1124104263 _Chem_comp.Image_file_name bmse000172.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000172.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 L-Kynurenine synonym bmse000172 1 'Kynurenine, L-' synonym bmse000172 1 3-Anthraniloyl-L-alanine synonym bmse000172 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/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 ; INCHI na na bmse000172 1 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000172 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 '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' IUPAC bmse000172 1 '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' IUPAC_TRADITIONAL bmse000172 1 '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' IUPAC_CAS bmse000172 1 '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' IUPAC_OPENEYE bmse000172 1 '(2S)-2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid' IUPAC_SYSTEMATIC bmse000172 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N bmse000172 1 canonical C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N bmse000172 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 5.1350 -2.6550 1 bmse000172 1 C2 C 4.2690 -3.1550 2 bmse000172 1 C3 C 5.1350 -1.6550 3 bmse000172 1 C4 C 3.4030 -2.6550 4 bmse000172 1 C5 C 5.1350 0.3450 5 bmse000172 1 C6 C 4.2690 -1.1550 6 bmse000172 1 C7 C 3.4030 -1.6550 7 bmse000172 1 C8 C 5.1350 1.3450 8 bmse000172 1 C9 C 4.2690 -0.1550 9 bmse000172 1 C10 C 6.0010 1.8450 10 bmse000172 1 N11 N 2.5369 -1.1550 11 bmse000172 1 N12 N 4.2690 1.8450 12 bmse000172 1 O14 O 6.0010 2.8450 13 bmse000172 1 O13 O 3.4030 0.3450 14 bmse000172 1 O15 O 6.8671 1.3450 15 bmse000172 1 H16 H 5.6719 -2.9650 16 bmse000172 1 H17 H 4.2690 -3.7750 17 bmse000172 1 H18 H 5.6719 -1.3450 18 bmse000172 1 H19 H 2.8660 -2.9650 19 bmse000172 1 H20 H 5.3471 -0.2376 20 bmse000172 1 H21 H 5.7456 0.4527 21 bmse000172 1 H22 H 5.1350 1.9650 22 bmse000172 1 H23 H 2.0000 -1.4650 23 bmse000172 1 H24 H 2.5369 -0.5350 24 bmse000172 1 H25 H 4.2690 2.4650 25 bmse000172 1 H26 H 3.7321 1.5350 26 bmse000172 1 H27 H 6.5380 3.1550 27 bmse000172 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 bmse000172 1 C2 C2 BMRB bmse000172 1 C3 C3 BMRB bmse000172 1 C4 C4 BMRB bmse000172 1 C5 C5 BMRB bmse000172 1 C6 C6 BMRB bmse000172 1 C7 C7 BMRB bmse000172 1 C8 C8 BMRB bmse000172 1 C9 C9 BMRB bmse000172 1 C10 C10 BMRB bmse000172 1 N11 N11 BMRB bmse000172 1 N12 N12 BMRB bmse000172 1 O14 O13 BMRB bmse000172 1 O13 O14 BMRB bmse000172 1 O15 O15 BMRB bmse000172 1 H16 H16 BMRB bmse000172 1 H17 H17 BMRB bmse000172 1 H18 H18 BMRB bmse000172 1 H19 H19 BMRB bmse000172 1 H20 H20 BMRB bmse000172 1 H21 H21 BMRB bmse000172 1 H22 H22 BMRB bmse000172 1 H23 H23 BMRB bmse000172 1 H24 H24 BMRB bmse000172 1 H25 H25 BMRB bmse000172 1 H26 H26 BMRB bmse000172 1 H27 H27 BMRB bmse000172 1 C1 C1 ALATIS bmse000172 1 C2 C2 ALATIS bmse000172 1 C3 C3 ALATIS bmse000172 1 C4 C4 ALATIS bmse000172 1 C5 C5 ALATIS bmse000172 1 C6 C6 ALATIS bmse000172 1 C7 C7 ALATIS bmse000172 1 C8 C8 ALATIS bmse000172 1 C9 C9 ALATIS bmse000172 1 C10 C10 ALATIS bmse000172 1 N11 N11 ALATIS bmse000172 1 N12 N12 ALATIS bmse000172 1 O14 O14 ALATIS bmse000172 1 O13 O13 ALATIS bmse000172 1 O15 O15 ALATIS bmse000172 1 H16 H16 ALATIS bmse000172 1 H17 H17 ALATIS bmse000172 1 H18 H18 ALATIS bmse000172 1 H19 H19 ALATIS bmse000172 1 H20 H20 ALATIS bmse000172 1 H21 H21 ALATIS bmse000172 1 H22 H22 ALATIS bmse000172 1 H23 H23 ALATIS bmse000172 1 H24 H24 ALATIS bmse000172 1 H25 H25 ALATIS bmse000172 1 H26 H26 ALATIS bmse000172 1 H27 H27 ALATIS bmse000172 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 DOUB C1 C2 bmse000172 1 2 covalent SING C1 C3 bmse000172 1 3 covalent SING C1 H16 bmse000172 1 4 covalent SING C2 C4 bmse000172 1 5 covalent SING C2 H17 bmse000172 1 6 covalent DOUB C3 C6 bmse000172 1 7 covalent SING C3 H18 bmse000172 1 8 covalent DOUB C4 C7 bmse000172 1 9 covalent SING C4 H19 bmse000172 1 10 covalent SING C5 C8 bmse000172 1 11 covalent SING C5 C9 bmse000172 1 12 covalent SING C5 H20 bmse000172 1 13 covalent SING C5 H21 bmse000172 1 14 covalent SING C6 C7 bmse000172 1 15 covalent SING C6 C9 bmse000172 1 16 covalent SING C7 N11 bmse000172 1 17 covalent SING C8 C10 bmse000172 1 18 covalent SING C8 N12 bmse000172 1 19 covalent SING C8 H22 bmse000172 1 20 covalent DOUB C9 O13 bmse000172 1 21 covalent SING C10 O14 bmse000172 1 22 covalent DOUB C10 O15 bmse000172 1 23 covalent SING N11 H23 bmse000172 1 24 covalent SING N11 H24 bmse000172 1 25 covalent SING N12 H25 bmse000172 1 26 covalent SING N12 H26 bmse000172 1 27 covalent SING O14 H27 bmse000172 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 85164995 sid L-Kynurenine 'matching entry' bmse000172 1 no PubChem 746480 sid L-Kynurenine 'matching entry' bmse000172 1 no PubChem 161166 cid L-Kynurenine 'matching entry' bmse000172 1 no PubChem 3622 sid L-Kynurenine 'matching entry' bmse000172 1 no KEGG C00328 'compound ID' L-Kynurenine 'matching entry' bmse000172 1 no 'CAS Registry' 2922-83-0 'registry number' L-Kynurenine 'matching entry' bmse000172 1 no CHEBI 16946 ? L-Kynurenine 'matching entry' bmse000172 1 no CCRIS 4425 ? L-Kynurenine 'matching entry' bmse000172 1 no PDB KYN 'Chemical Component' L-Kynurenine 'matching entry' bmse000172 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 bmse000172 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000172 _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 L-Kynurenine 'natural abundance' 1 $L_kynurenine Solute 100 mM 'MP Biomedicals' 'L-Kynurenine Sulfate' 102126 bmse000172 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000172 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000172 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000172 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000172 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 bmse000172 _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 bmse000172 1 temperature 298 K bmse000172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000172 _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' bmse000172 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000172 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000172 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000172 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000172 2 Processing bmse000172 2 'Data analysis' bmse000172 2 'Peak picking' bmse000172 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000172 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000172 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000172 3 'Peak picking' bmse000172 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000172 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000172 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000172 4 'Peak picking' bmse000172 4 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 bmse000172 _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 bmse000172 _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 bmse000172 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000172 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000172 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000172 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000172 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000172 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' bmse000172 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000172 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000172 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000172 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000172 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000172 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000172 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000172 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000172 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000172 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000172 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000172 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000172 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 bmse000172 _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 bmse000172 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000172 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 bmse000172 _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 bmse000172 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000172 1 3 '1D 13C' 1 $sample_1 bmse000172 1 4 '1D DEPT90' 1 $sample_1 bmse000172 1 5 '1D DEPT135' 1 $sample_1 bmse000172 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000172 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 bmse000172 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 119.547 1 C1 'based on Theoretical calculations used for assignment for C4, .2 ppm away from theory' bmse000172 1 2 1 1 1 C2 C 13 138.32 1 C2 'based on Theoretical calculations used for assignment for C4, 3 ppm away from theory' bmse000172 1 3 1 1 1 C3 C 13 134.006 1 C3 'based on Theoretical calculations used for assignment for C4, 4 ppm away from theory' bmse000172 1 4 1 1 1 C4 C 13 120.748 1 C4 'Theoretical calculations used for assignment, possibly incorrect' bmse000172 1 5 1 1 1 C5 C 13 41.673 1 C5 ? bmse000172 1 6 1 1 1 C6 C 13 120.136 1 C6 'Theoretical calculations used for assignment' bmse000172 1 7 1 1 1 C7 C 13 153.03 1 C7 'Theoretical calculations used for assignment' bmse000172 1 8 1 1 1 C8 C 13 53.437 1 C8 ? bmse000172 1 9 1 1 1 C9 C 13 202.785 1 C9 'Theoretical calculations used for assignment' bmse000172 1 10 1 1 1 C10 C 13 176.965 1 C10 'Theoretical calculations used for assignment' bmse000172 1 11 1 1 1 H16 H 1 6.781 1 H16 'on carbon based on theory' bmse000172 1 12 1 1 1 H17 H 1 7.399 1 H17 'on carbon based on theory' bmse000172 1 13 1 1 1 H18 H 1 7.808 1 H18 'on carbon based on theory' bmse000172 1 14 1 1 1 H19 H 1 6.857 1 H19 'on carbon based on theory' bmse000172 1 15 1 1 1 H20 H 1 3.695 1 H20 ? bmse000172 1 16 1 1 1 H21 H 1 3.695 1 H21 ? bmse000172 1 17 1 1 1 H22 H 1 4.138 1 H22 ? bmse000172 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 bmse000172 _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 bmse000172 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_2 bmse000172 1 2 $software_4 bmse000172 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000172 1 2 bmse000172 1 3 bmse000172 1 4 bmse000172 1 5 bmse000172 1 6 bmse000172 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 1 volume bmse000172 1 2 1 volume bmse000172 1 3 1 volume bmse000172 1 4 1 volume bmse000172 1 5 1 volume bmse000172 1 6 2 volume bmse000172 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 7.808 d bmse000172 1 2 1 7.399 t bmse000172 1 3 1 6.857 d bmse000172 1 4 1 6.781 t bmse000172 1 5 1 4.138 t bmse000172 1 6 1 3.695 d bmse000172 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 7.808 1 1 1 H18 bmse000172 1 2 1 7.399 1 1 1 H17 bmse000172 1 3 1 6.857 1 1 1 H19 bmse000172 1 4 1 6.781 1 1 1 H16 bmse000172 1 5 1 4.138 1 1 1 H22 bmse000172 1 6 1 3.695 1 1 1 H20 bmse000172 1 6 1 3.695 1 1 1 H21 bmse000172 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000172 1 2 bmse000172 1 3 bmse000172 1 4 bmse000172 1 5 bmse000172 1 6 bmse000172 1 7 bmse000172 1 8 bmse000172 1 9 bmse000172 1 10 bmse000172 1 11 bmse000172 1 12 bmse000172 1 13 bmse000172 1 14 bmse000172 1 15 bmse000172 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 2.121 Height bmse000172 1 2 2.230 Height bmse000172 1 3 1.079 Height bmse000172 1 4 2.178 Height bmse000172 1 5 1.274 Height bmse000172 1 6 2.652 Height bmse000172 1 7 2.493 Height bmse000172 1 8 1.328 Height bmse000172 1 9 2.333 Height bmse000172 1 10 1.217 Height bmse000172 1 11 1.167 Height bmse000172 1 12 2.851 Height bmse000172 1 13 1.565 Height bmse000172 1 14 4.533 Height bmse000172 1 15 4.425 Height bmse000172 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 7.818 bmse000172 1 2 1 7.797 bmse000172 1 3 1 7.419 bmse000172 1 4 1 7.398 bmse000172 1 5 1 7.380 bmse000172 1 6 1 6.866 bmse000172 1 7 1 6.846 bmse000172 1 8 1 6.800 bmse000172 1 9 1 6.780 bmse000172 1 10 1 6.761 bmse000172 1 11 1 4.151 bmse000172 1 12 1 4.138 bmse000172 1 13 1 4.123 bmse000172 1 14 1 3.701 bmse000172 1 15 1 3.687 bmse000172 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 bmse000172 _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 bmse000172 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_2 bmse000172 2 2 $software_4 bmse000172 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000172 2 2 bmse000172 2 3 bmse000172 2 4 bmse000172 2 5 bmse000172 2 6 bmse000172 2 7 bmse000172 2 8 bmse000172 2 9 bmse000172 2 10 bmse000172 2 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 1 202.785 s bmse000172 2 2 1 176.965 ? bmse000172 2 3 1 153.03 ? bmse000172 2 4 1 138.32 ? bmse000172 2 5 1 134.006 ? bmse000172 2 6 1 120.748 ? bmse000172 2 7 1 120.136 ? bmse000172 2 8 1 119.547 ? bmse000172 2 9 1 53.437 ? bmse000172 2 10 1 41.673 ? bmse000172 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 1 202.785 1 1 1 C9 bmse000172 2 2 1 176.965 1 1 1 C10 bmse000172 2 3 1 153.03 1 1 1 C7 bmse000172 2 4 1 138.32 1 1 1 C2 bmse000172 2 5 1 134.006 1 1 1 C3 bmse000172 2 6 1 120.748 1 1 1 C4 bmse000172 2 7 1 120.136 1 1 1 C6 bmse000172 2 8 1 119.547 1 1 1 C1 bmse000172 2 9 1 53.437 1 1 1 C8 bmse000172 2 10 1 41.673 1 1 1 C5 bmse000172 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000172 2 2 bmse000172 2 3 bmse000172 2 4 bmse000172 2 5 bmse000172 2 6 bmse000172 2 7 bmse000172 2 8 bmse000172 2 9 bmse000172 2 10 bmse000172 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 39.587 Height bmse000172 2 2 28.936 Height bmse000172 2 3 34.138 Height bmse000172 2 4 95.328 Height bmse000172 2 5 87.395 Height bmse000172 2 6 101.094 Height bmse000172 2 7 28.213 Height bmse000172 2 8 103.455 Height bmse000172 2 9 88.027 Height bmse000172 2 10 86.765 Height bmse000172 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 1 202.811 bmse000172 2 2 1 176.990 bmse000172 2 3 1 153.053 bmse000172 2 4 1 138.345 bmse000172 2 5 1 134.031 bmse000172 2 6 1 120.765 bmse000172 2 7 1 120.159 bmse000172 2 8 1 119.565 bmse000172 2 9 1 53.458 bmse000172 2 10 1 41.690 bmse000172 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 bmse000172 _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 bmse000172 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 bmse000172 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000172 3 2 bmse000172 3 3 bmse000172 3 4 bmse000172 3 5 bmse000172 3 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 1 138.322 s bmse000172 3 2 1 134.011 ? bmse000172 3 3 1 120.751 ? bmse000172 3 4 1 119.549 ? bmse000172 3 5 1 53.44 ? bmse000172 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 1 138.322 1 1 1 C2 bmse000172 3 2 1 134.011 1 1 1 C3 bmse000172 3 3 1 120.751 1 1 1 C4 bmse000172 3 4 1 119.549 1 1 1 C1 bmse000172 3 5 1 53.44 1 1 1 C8 bmse000172 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 bmse000172 _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 bmse000172 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 bmse000172 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000172 4 2 bmse000172 4 3 bmse000172 4 4 bmse000172 4 5 bmse000172 4 6 bmse000172 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 138.322 positive s bmse000172 4 2 1 134.011 positive ? bmse000172 4 3 1 120.751 positive ? bmse000172 4 4 1 119.549 positive ? bmse000172 4 5 1 53.44 positive ? bmse000172 4 6 1 41.673 negative ? bmse000172 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 1 138.322 1 1 1 C2 bmse000172 4 2 1 134.011 1 1 1 C3 bmse000172 4 3 1 120.751 1 1 1 C4 bmse000172 4 4 1 119.549 1 1 1 C1 bmse000172 4 5 1 53.44 1 1 1 C8 bmse000172 4 6 1 41.673 1 1 1 C5 bmse000172 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 bmse000172 _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 bmse000172 5 2 C 13 'Full C' 12172.8545343883 bmse000172 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 bmse000172 5 3 $software_3 bmse000172 5 stop_ loop_ _Peak.ID _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 '1 bond' bmse000172 5 2 ? bmse000172 5 3 ? bmse000172 5 4 ? bmse000172 5 5 ? bmse000172 5 6 ? bmse000172 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 7.816 bmse000172 5 1 2 133.896 bmse000172 5 2 1 7.406 bmse000172 5 2 2 138.3 bmse000172 5 3 1 6.861 bmse000172 5 3 2 120.605 bmse000172 5 4 1 6.786 bmse000172 5 4 2 119.423 bmse000172 5 5 1 4.146 bmse000172 5 5 2 53.345 bmse000172 5 6 1 3.7 bmse000172 5 6 2 41.612 bmse000172 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 7.816 1 1 1 H18 'Long range coupling with peak(s) 4' bmse000172 5 1 2 133.896 1 1 1 C2 ? bmse000172 5 2 1 7.406 1 1 1 H17 'Long range coupling with peak(s) 3, 4' bmse000172 5 2 2 138.3 1 1 1 C3 ? bmse000172 5 3 1 6.861 1 1 1 H19 'Long range coupling with peak(s) 2' bmse000172 5 3 2 120.605 1 1 1 C4 ? bmse000172 5 4 1 6.786 1 1 1 H16 'Long range coupling with peak(s) 1, 2' bmse000172 5 4 2 119.423 1 1 1 C1 ? bmse000172 5 5 1 4.146 1 1 1 H22 'Long range coupling with peak(s) 6' bmse000172 5 5 2 53.345 1 1 1 C8 ? bmse000172 5 6 1 3.7 1 1 1 H20 'Long range coupling with peak(s) 5' bmse000172 5 6 1 3.7 1 1 1 H21 'Long range coupling with peak(s) 5' bmse000172 5 6 2 41.612 1 1 1 C5 ? bmse000172 5 stop_ save_