data_bmse000577 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000577 _Entry.Title cotinine _Entry.Version_type update _Entry.Submission_date 2009-01-27 _Entry.Accession_date 2009-01-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-01-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000577 _Entry.BMRB_internal_directory_name cotinine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000577 2 Mark Anderson E. bmse000577 3 John Markley L. bmse000577 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 bmse000577 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000577 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000577 '1H chemical shifts' 12 bmse000577 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-01-27 2009-01-27 original BMRB 'Original spectra from MMC' bmse000577 2 2009-06-09 2009-01-27 update Author 'Fixing Assembly and Entity saveframe' bmse000577 3 2009-07-17 2009-01-27 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000577 4 2009-07-20 2009-01-27 update BMRB 'Updated the InChI string to match PubChem' bmse000577 5 2010-11-12 2009-01-27 update BMRB 'Reset sweep widths to those found in parameter files' bmse000577 6 2010-11-12 2009-01-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000577 7 2011-01-31 2009-01-27 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000577 8 2011-03-04 2009-01-27 update BMRB 'Fixed peak list ID issue' bmse000577 9 2011-04-04 2009-01-27 update BMRB 'Added Provenance tag to chem_comp' bmse000577 10 2011-04-11 2009-01-27 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000577 11 2011-09-09 2009-01-27 update BMRB 'Brought up to date with latest Dictionary' bmse000577 12 2011-09-20 2009-01-27 update BMRB 'Standardized Experiment_file data paths' bmse000577 13 2011-10-14 2009-01-27 update BMRB 'Fixed erroneous data paths' bmse000577 14 2011-12-14 2009-01-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000577 15 2012-09-13 2009-01-27 update BMRB 'Added PubChem SID 85165356 to database loop' bmse000577 16 2012-10-17 2009-01-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000577 17 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000577 18 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000577 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000577 _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. bmse000577 1 2 T. Barrett T. ? bmse000577 1 3 D. Benson D. A. bmse000577 1 4 S. Bryant S. H. bmse000577 1 5 K. Canese K. ? bmse000577 1 6 V. Chetvenin V. ? bmse000577 1 7 D. Church D. M. bmse000577 1 8 M. DiCuccio M. ? bmse000577 1 9 R. Edgar R. ? bmse000577 1 10 S. Federhen S. ? bmse000577 1 11 L. Geer L. Y. bmse000577 1 12 W. Helmberg W. ? bmse000577 1 13 Y. Kapustin Y. ? bmse000577 1 14 D. Kenton D. L. bmse000577 1 15 O. Khovayko O. ? bmse000577 1 16 D. Lipman D. J. bmse000577 1 17 T. Madden T. L. bmse000577 1 18 D. Maglott D. R. bmse000577 1 19 J. Ostell J. ? bmse000577 1 20 K. Pruitt K. D. bmse000577 1 21 G. Schuler G. D. bmse000577 1 22 L. Schriml L. M. bmse000577 1 23 E. Sequeira E. ? bmse000577 1 24 S. Sherry S. T. bmse000577 1 25 K. Sirotkin K. ? bmse000577 1 26 A. Souvorov A. ? bmse000577 1 27 G. Starchenko G. ? bmse000577 1 28 T. Suzek T. O. bmse000577 1 29 R. Tatusov R. ? bmse000577 1 30 T. Tatusova T. A. bmse000577 1 31 L. Bagner L. ? bmse000577 1 32 E. Yaschenko E. ? bmse000577 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000577 _Assembly.ID 1 _Assembly.Name (-)-cotinine _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 (-)-cotinine 1 $(-)-cotinine yes native no no bmse000577 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(-)-cotinine _Entity.Sf_category entity _Entity.Sf_framecode (-)-cotinine _Entity.Entry_ID bmse000577 _Entity.ID 1 _Entity.Name (-)-cotinine _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 bmse000577 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 bmse000577 _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 $(-)-cotinine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000577 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 bmse000577 _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 $(-)-cotinine 'chemical synthesis' bmse000577 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 bmse000577 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name (-)-cotinine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000577 _Chem_comp.InChI_code InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H12 N2 O' _Chem_comp.Formula_weight 176.21508 _Chem_comp.Formula_mono_iso_wt_nat 176.0949630177 _Chem_comp.Formula_mono_iso_wt_13C 186.1285113957 _Chem_comp.Formula_mono_iso_wt_15N 178.0890328041 _Chem_comp.Formula_mono_iso_wt_13C_15N 188.1225811821 _Chem_comp.Image_file_name bmse000577.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000577.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 'Cotinine (-)' synonym bmse000577 1 (S)-1-Methyl-5-(3-pyridyl)-2-pyrrolidinone synonym bmse000577 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/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 ; INCHI na na bmse000577 1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHI ALATIS 3.003 bmse000577 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 (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one PUBCHEM_IUPAC_NAME bmse000577 1 (5S)-1-methyl-5-(3-pyridyl)-2-pyrrolidone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000577 1 (5S)-1-methyl-5-(3-pyridyl)pyrrolidin-2-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000577 1 (5S)-1-methyl-5-(3-pyridyl)-2-pyrrolidinone PUBCHEM_IUPAC_CAS_NAME bmse000577 1 (5S)-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000577 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C(CCC1=O)C2=CN=CC=C2 bmse000577 1 isomeric CN1[C@@H](CCC1=O)C2=CN=CC=C2 bmse000577 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 O13 O 2.6723 2.6739 1 bmse000577 1 N12 N 2.9511 0.9139 2 bmse000577 1 N11 N 2.8940 -2.1739 3 bmse000577 1 C9 C 3.7601 0.3261 4 bmse000577 1 C4 C 4.5691 0.9139 5 bmse000577 1 C5 C 4.2601 1.8649 6 bmse000577 1 C10 C 3.2601 1.8649 7 bmse000577 1 C8 C 3.7601 -0.6739 8 bmse000577 1 C1 C 2.0000 0.6048 9 bmse000577 1 C3 C 4.6261 -1.1739 10 bmse000577 1 C7 C 2.8940 -1.1739 11 bmse000577 1 C2 C 4.6261 -2.1739 12 bmse000577 1 C6 C 3.7601 -2.6739 13 bmse000577 1 H25 H 4.3125 0.0446 14 bmse000577 1 H19 H 4.8791 0.3769 15 bmse000577 1 H20 H 5.1355 1.1660 16 bmse000577 1 H21 H 4.8665 1.9938 17 bmse000577 1 H22 H 4.1953 2.4815 18 bmse000577 1 H16 H 2.1916 0.0152 19 bmse000577 1 H14 H 1.4103 0.4132 20 bmse000577 1 H15 H 1.8084 1.1945 21 bmse000577 1 H18 H 5.1630 -0.8639 22 bmse000577 1 H24 H 2.3571 -0.8639 23 bmse000577 1 H17 H 5.1630 -2.4839 24 bmse000577 1 H23 H 3.7601 -3.2939 25 bmse000577 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000577 1 N12 N2 BMRB bmse000577 1 N11 N3 BMRB bmse000577 1 C9 C4 BMRB bmse000577 1 C4 C5 BMRB bmse000577 1 C5 C6 BMRB bmse000577 1 C10 C7 BMRB bmse000577 1 C8 C8 BMRB bmse000577 1 C1 C9 BMRB bmse000577 1 C3 C10 BMRB bmse000577 1 C7 C11 BMRB bmse000577 1 C2 C12 BMRB bmse000577 1 C6 C13 BMRB bmse000577 1 H25 H14 BMRB bmse000577 1 H19 H15 BMRB bmse000577 1 H20 H16 BMRB bmse000577 1 H21 H17 BMRB bmse000577 1 H22 H18 BMRB bmse000577 1 H16 H19 BMRB bmse000577 1 H14 H20 BMRB bmse000577 1 H15 H21 BMRB bmse000577 1 H18 H22 BMRB bmse000577 1 H24 H23 BMRB bmse000577 1 H17 H24 BMRB bmse000577 1 H23 H25 BMRB bmse000577 1 O13 O13 ALATIS bmse000577 1 N12 N12 ALATIS bmse000577 1 N11 N11 ALATIS bmse000577 1 C9 C9 ALATIS bmse000577 1 C4 C4 ALATIS bmse000577 1 C5 C5 ALATIS bmse000577 1 C10 C10 ALATIS bmse000577 1 C8 C8 ALATIS bmse000577 1 C1 C1 ALATIS bmse000577 1 C3 C3 ALATIS bmse000577 1 C7 C7 ALATIS bmse000577 1 C2 C2 ALATIS bmse000577 1 C6 C6 ALATIS bmse000577 1 H25 H25 ALATIS bmse000577 1 H19 H19 ALATIS bmse000577 1 H20 H20 ALATIS bmse000577 1 H21 H21 ALATIS bmse000577 1 H22 H22 ALATIS bmse000577 1 H16 H16 ALATIS bmse000577 1 H14 H14 ALATIS bmse000577 1 H15 H15 ALATIS bmse000577 1 H18 H18 ALATIS bmse000577 1 H24 H24 ALATIS bmse000577 1 H17 H17 ALATIS bmse000577 1 H23 H23 ALATIS bmse000577 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 O13 C10 bmse000577 1 2 covalent SING N12 C9 bmse000577 1 3 covalent SING N12 C10 bmse000577 1 4 covalent SING N12 C1 bmse000577 1 5 covalent SING N11 C7 bmse000577 1 6 covalent DOUB N11 C6 bmse000577 1 7 covalent SING C9 C4 bmse000577 1 8 covalent SING C9 C8 bmse000577 1 9 covalent SING C9 H25 bmse000577 1 10 covalent SING C4 C5 bmse000577 1 11 covalent SING C4 H19 bmse000577 1 12 covalent SING C4 H20 bmse000577 1 13 covalent SING C5 C10 bmse000577 1 14 covalent SING C5 H21 bmse000577 1 15 covalent SING C5 H22 bmse000577 1 16 covalent SING C8 C3 bmse000577 1 17 covalent DOUB C8 C7 bmse000577 1 18 covalent SING C1 H16 bmse000577 1 19 covalent SING C1 H14 bmse000577 1 20 covalent SING C1 H15 bmse000577 1 21 covalent DOUB C3 C2 bmse000577 1 22 covalent SING C3 H18 bmse000577 1 23 covalent SING C7 H24 bmse000577 1 24 covalent SING C2 C6 bmse000577 1 25 covalent SING C2 H17 bmse000577 1 26 covalent SING C6 H23 bmse000577 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 85165356 sid (-)-cotinine 'matching entry' bmse000577 1 no PubChem 854019 cid (-)-cotinine 'matching entry' bmse000577 1 no PubChem 1096246 sid (-)-cotinine 'matching entry' bmse000577 1 no PubChem 11537576 sid (-)-cotinine 'matching entry' bmse000577 1 no PubChem 10321235 sid (-)-cotinine 'matching entry' bmse000577 1 no PubChem 24278324 sid (-)-cotinine 'matching entry' bmse000577 1 no 'CAS Registry' 486-56-6 'registry number' (-)-cotinine 'matching entry' bmse000577 1 no Sigma-Aldrich C5923_SIGMA ? (-)-cotinine 'matching entry' bmse000577 1 no ZINC ZINC00402766 ? (-)-cotinine 'matching entry' bmse000577 1 no PDSP Prestwick_134 ? (-)-cotinine 'matching entry' bmse000577 1 yes MMCD cq_10869 ? (-)-cotinine 'matching entry' bmse000577 1 yes MDL MFCD00077696 ? (-)-cotinine 'matching entry' bmse000577 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 bmse000577 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000577 _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 (-)-cotinine 'natural abundance' 1 $(-)-cotinine Solute 100 mM sigma (-)-cotinine n/a bmse000577 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000577 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000577 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000577 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000577 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 bmse000577 _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 bmse000577 1 temperature 298 K bmse000577 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000577 _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' bmse000577 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000577 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000577 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000577 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000577 2 Processing bmse000577 2 'Data analysis' bmse000577 2 'Peak picking' bmse000577 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000577 _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' bmse000577 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000577 3 'Peak picking' bmse000577 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000577 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000577 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000577 4 'Peak picking' bmse000577 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000577 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000577 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000577 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' bmse000577 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000577 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000577 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000577 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 bmse000577 _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 bmse000577 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000577 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 bmse000577 _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 bmse000577 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000577 1 3 '1D 13C' 1 $sample_1 bmse000577 1 4 '1D DEPT90' 1 $sample_1 bmse000577 1 5 '1D DEPT135' 1 $sample_1 bmse000577 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000577 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000577 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000577 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 bmse000577 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 C9 C 13 65.399 1 C4 bmse000577 1 2 1 1 1 C4 C 13 29.751 1 C5 bmse000577 1 3 1 1 1 C5 C 13 32.542 1 C6 bmse000577 1 4 1 1 1 C10 C 13 181.424 1 C7 bmse000577 1 5 1 1 1 C8 C 13 139.291 1 C8 bmse000577 1 6 1 1 1 C1 C 13 30.612 1 C9 bmse000577 1 7 1 1 1 C3 C 13 138.334 1 C10 bmse000577 1 8 1 1 1 C7 C 13 149.928 1 C11 bmse000577 1 9 1 1 1 C2 C 13 127.27 1 C12 bmse000577 1 10 1 1 1 C6 C 13 151.076 1 C13 bmse000577 1 11 1 1 1 H25 H 1 4.831 1 H14 bmse000577 1 12 1 1 1 H19 H 1 2.610 4 H15 bmse000577 1 13 1 1 1 H20 H 1 1.942 4 H16 bmse000577 1 14 1 1 1 H21 H 1 2.610 4 H17 bmse000577 1 15 1 1 1 H22 H 1 1.942 4 H18 bmse000577 1 16 1 1 1 H16 H 1 2.61 4 H19 bmse000577 1 17 1 1 1 H14 H 1 2.61 4 H20 bmse000577 1 18 1 1 1 H15 H 1 2.61 4 H21 bmse000577 1 19 1 1 1 H18 H 1 7.78 1 H22 bmse000577 1 20 1 1 1 H24 H 1 8.464 1 H23 bmse000577 1 21 1 1 1 H17 H 1 7.507 1 H24 bmse000577 1 22 1 1 1 H23 H 1 8.509 1 H25 bmse000577 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 12 bmse000577 1 1 13 bmse000577 1 1 14 bmse000577 1 1 15 bmse000577 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 bmse000577 _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' 7002.80112044818 bmse000577 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 bmse000577 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000577 1 2 bmse000577 1 3 bmse000577 1 4 bmse000577 1 5 bmse000577 1 6 bmse000577 1 7 bmse000577 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 integration bmse000577 1 2 1 integration bmse000577 1 3 1 integration bmse000577 1 4 1 integration bmse000577 1 5 0.5 integration bmse000577 1 6 7 integration bmse000577 1 7 1 integration bmse000577 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 8.509 dd bmse000577 1 2 1 8.464 dd bmse000577 1 3 1 7.78 m bmse000577 1 4 1 7.507 m bmse000577 1 5 1 4.831 t bmse000577 1 6 1 2.61 m bmse000577 1 7 1 1.942 m bmse000577 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.509 1 1 1 H23 ? bmse000577 1 2 1 8.464 1 1 1 H24 ? bmse000577 1 3 1 7.78 1 1 1 H18 ? bmse000577 1 4 1 7.507 1 1 1 H17 ? bmse000577 1 5 1 4.831 1 1 1 H25 volume bmse000577 1 6 1 2.61 1 1 1 H19 ? bmse000577 1 6 1 2.61 1 1 1 H20 ? bmse000577 1 6 1 2.61 1 1 1 H21 ? bmse000577 1 6 1 2.61 1 1 1 H22 ? bmse000577 1 6 1 2.61 1 1 1 H16 ? bmse000577 1 6 1 2.61 1 1 1 H14 ? bmse000577 1 6 1 2.61 1 1 1 H15 ? bmse000577 1 7 1 1.942 1 1 1 H19 ? bmse000577 1 7 1 1.942 1 1 1 H20 ? bmse000577 1 7 1 1.942 1 1 1 H21 ? bmse000577 1 7 1 1.942 1 1 1 H22 ? bmse000577 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000577 1 2 bmse000577 1 3 bmse000577 1 4 bmse000577 1 5 bmse000577 1 6 bmse000577 1 7 bmse000577 1 8 bmse000577 1 9 bmse000577 1 10 bmse000577 1 11 bmse000577 1 12 bmse000577 1 13 bmse000577 1 14 bmse000577 1 15 bmse000577 1 16 bmse000577 1 17 bmse000577 1 18 bmse000577 1 19 bmse000577 1 20 bmse000577 1 21 bmse000577 1 22 bmse000577 1 23 bmse000577 1 24 bmse000577 1 25 bmse000577 1 26 bmse000577 1 27 bmse000577 1 28 bmse000577 1 29 bmse000577 1 30 bmse000577 1 31 bmse000577 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 9.061 Height bmse000577 1 2 9.397 Height bmse000577 1 3 9.607 Height bmse000577 1 4 8.968 Height bmse000577 1 5 16.865 Height bmse000577 1 6 16.776 Height bmse000577 1 7 9.534 Height bmse000577 1 8 10.529 Height bmse000577 1 9 8.333 Height bmse000577 1 10 9.192 Height bmse000577 1 11 8.398 Height bmse000577 1 12 7.569 Height bmse000577 1 13 1.252 Height bmse000577 1 14 2.215 Height bmse000577 1 15 1.622 Height bmse000577 1 16 4.075 Height bmse000577 1 17 4.778 Height bmse000577 1 18 8.532 Height bmse000577 1 19 101.316 Height bmse000577 1 20 8.566 Height bmse000577 1 21 8.586 Height bmse000577 1 22 18.459 Height bmse000577 1 23 10.735 Height bmse000577 1 24 7.761 Height bmse000577 1 25 4.756 Height bmse000577 1 26 5.790 Height bmse000577 1 27 6.059 Height bmse000577 1 28 5.524 Height bmse000577 1 29 6.553 Height bmse000577 1 30 6.475 Height bmse000577 1 31 6.520 Height bmse000577 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 8.515 bmse000577 1 2 1 8.513 bmse000577 1 3 1 8.506 bmse000577 1 4 1 8.504 bmse000577 1 5 1 8.467 bmse000577 1 6 1 8.463 bmse000577 1 7 1 7.788 bmse000577 1 8 1 7.771 bmse000577 1 9 1 7.520 bmse000577 1 10 1 7.510 bmse000577 1 11 1 7.503 bmse000577 1 12 1 7.494 bmse000577 1 13 1 4.844 bmse000577 1 14 1 4.831 bmse000577 1 15 1 4.817 bmse000577 1 16 1 2.681 bmse000577 1 17 1 2.667 bmse000577 1 18 1 2.659 bmse000577 1 19 1 2.642 bmse000577 1 20 1 2.610 bmse000577 1 21 1 2.600 bmse000577 1 22 1 2.585 bmse000577 1 23 1 2.568 bmse000577 1 24 1 2.559 bmse000577 1 25 1 2.548 bmse000577 1 26 1 1.962 bmse000577 1 27 1 1.950 bmse000577 1 28 1 1.942 bmse000577 1 29 1 1.937 bmse000577 1 30 1 1.931 bmse000577 1 31 1 1.926 bmse000577 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 bmse000577 _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' 30303.0303030303 bmse000577 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 bmse000577 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000577 2 2 bmse000577 2 3 bmse000577 2 4 bmse000577 2 5 bmse000577 2 6 bmse000577 2 7 bmse000577 2 8 bmse000577 2 9 bmse000577 2 10 bmse000577 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 1 181.424 s bmse000577 2 2 1 151.076 s bmse000577 2 3 1 149.928 s bmse000577 2 4 1 139.291 s bmse000577 2 5 1 138.334 s bmse000577 2 6 1 127.27 s bmse000577 2 7 1 65.399 s bmse000577 2 8 1 32.542 s bmse000577 2 9 1 30.612 s bmse000577 2 10 1 29.751 s bmse000577 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 1 181.424 1 1 1 C10 bmse000577 2 2 1 151.076 1 1 1 C6 bmse000577 2 3 1 149.928 1 1 1 C7 bmse000577 2 4 1 139.291 1 1 1 C8 bmse000577 2 5 1 138.334 1 1 1 C3 bmse000577 2 6 1 127.27 1 1 1 C2 bmse000577 2 7 1 65.399 1 1 1 C9 bmse000577 2 8 1 32.542 1 1 1 C5 bmse000577 2 9 1 30.612 1 1 1 C1 bmse000577 2 10 1 29.751 1 1 1 C4 bmse000577 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000577 2 2 bmse000577 2 3 bmse000577 2 4 bmse000577 2 5 bmse000577 2 6 bmse000577 2 7 bmse000577 2 8 bmse000577 2 9 bmse000577 2 10 bmse000577 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 28.692 Height bmse000577 2 2 67.391 Height bmse000577 2 3 56.416 Height bmse000577 2 4 36.902 Height bmse000577 2 5 76.618 Height bmse000577 2 6 60.581 Height bmse000577 2 7 106.544 Height bmse000577 2 8 60.821 Height bmse000577 2 9 21.048 Height bmse000577 2 10 56.550 Height bmse000577 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 1 181.436 bmse000577 2 2 1 151.092 bmse000577 2 3 1 149.942 bmse000577 2 4 1 139.296 bmse000577 2 5 1 138.348 bmse000577 2 6 1 127.281 bmse000577 2 7 1 65.419 bmse000577 2 8 1 32.566 bmse000577 2 9 1 30.628 bmse000577 2 10 1 29.767 bmse000577 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 bmse000577 _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' 28943.5600578871 bmse000577 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 bmse000577 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000577 3 2 bmse000577 3 3 bmse000577 3 4 bmse000577 3 5 bmse000577 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 1 151.075 s bmse000577 3 2 1 149.929 s bmse000577 3 3 1 138.34 s bmse000577 3 4 1 127.272 s bmse000577 3 5 1 65.399 s bmse000577 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 1 151.075 1 1 1 C6 bmse000577 3 2 1 149.929 1 1 1 C7 bmse000577 3 3 1 138.34 1 1 1 C3 bmse000577 3 4 1 127.272 1 1 1 C2 bmse000577 3 5 1 65.399 1 1 1 C9 bmse000577 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 bmse000577 _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' 28943.5600578871 bmse000577 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 bmse000577 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000577 4 2 bmse000577 4 3 bmse000577 4 4 bmse000577 4 5 bmse000577 4 6 bmse000577 4 7 bmse000577 4 8 bmse000577 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 1 151.075 positive s bmse000577 4 2 1 149.929 positive s bmse000577 4 3 1 138.34 positive s bmse000577 4 4 1 127.272 positive s bmse000577 4 5 1 65.399 positive s bmse000577 4 6 1 32.544 negative s bmse000577 4 7 1 30.618 positive s bmse000577 4 8 1 29.754 negative s bmse000577 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 1 151.075 1 1 1 C6 bmse000577 4 2 1 149.929 1 1 1 C7 bmse000577 4 3 1 138.34 1 1 1 C3 bmse000577 4 4 1 127.272 1 1 1 C2 bmse000577 4 5 1 65.399 1 1 1 C9 bmse000577 4 6 1 32.544 1 1 1 C5 bmse000577 4 7 1 30.618 1 1 1 C1 bmse000577 4 8 1 29.754 1 1 1 C4 bmse000577 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 bmse000577 _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' 6510.41666666667 bmse000577 5 2 C 13 'Full C' 28901.7341040462 bmse000577 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 bmse000577 5 3 $software_3 bmse000577 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000577 5 2 bmse000577 5 3 bmse000577 5 4 bmse000577 5 5 bmse000577 5 6 bmse000577 5 7 bmse000577 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 8.515 bmse000577 5 1 2 151.169 bmse000577 5 2 1 8.471 bmse000577 5 2 2 150.032 bmse000577 5 3 1 7.785 bmse000577 5 3 2 138.37 bmse000577 5 4 1 7.51 bmse000577 5 4 2 127.448 bmse000577 5 5 1 4.837 bmse000577 5 5 2 65.587 bmse000577 5 6 1 2.641 bmse000577 5 6 2 30.504 bmse000577 5 7 1 1.966 bmse000577 5 7 2 29.625 bmse000577 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 8.515 1 1 1 H23 ? bmse000577 5 1 2 151.169 1 1 1 C6 ? bmse000577 5 2 1 8.471 1 1 1 H24 ? bmse000577 5 2 2 150.032 1 1 1 C7 ? bmse000577 5 3 1 7.785 1 1 1 H18 ? bmse000577 5 3 2 138.37 1 1 1 C3 ? bmse000577 5 4 1 7.51 1 1 1 H17 ? bmse000577 5 4 2 127.448 1 1 1 C2 'Long range coupling with peak(s) to c10, 13' bmse000577 5 5 1 4.837 1 1 1 H25 ? bmse000577 5 5 2 65.587 1 1 1 C9 ? bmse000577 5 6 1 2.641 1 1 1 H19 ? bmse000577 5 6 1 2.641 1 1 1 H20 ? bmse000577 5 6 1 2.641 1 1 1 H21 ? bmse000577 5 6 1 2.641 1 1 1 H22 ? bmse000577 5 6 1 2.641 1 1 1 H16 ? bmse000577 5 6 1 2.641 1 1 1 H14 ? bmse000577 5 6 1 2.641 1 1 1 H15 ? bmse000577 5 6 2 30.504 1 1 1 C5 'Very broad peak' bmse000577 5 6 2 30.504 1 1 1 C4 'Very broad peak' bmse000577 5 6 2 30.504 1 1 1 C1 'Very broad peak' bmse000577 5 7 1 1.966 1 1 1 H19 ? bmse000577 5 7 1 1.966 1 1 1 H20 ? bmse000577 5 7 1 1.966 1 1 1 H21 ? bmse000577 5 7 1 1.966 1 1 1 H22 ? bmse000577 5 7 2 29.625 1 1 1 C4 ? bmse000577 5 7 2 29.625 1 1 1 C5 ? bmse000577 5 stop_ save_