data_bmse000047 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000047 _Entry.Title L_proline _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000047 _Entry.BMRB_internal_directory_name L_proline loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000047 2 Mark Anderson M. E. bmse000047 3 John Markley J. L. bmse000047 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 bmse000047 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000047 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 bmse000047 '1H chemical shifts' 9 bmse000047 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' bmse000047 2 . . 2007-01-12 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000047 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000047 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000047 5 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000047 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000047 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000047 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000047 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000047 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000047 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000047 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000047 13 . . 2011-01-14 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000047 14 . . 2011-01-14 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000047 15 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000047 16 . . 2011-02-24 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000047 17 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000047 18 . . 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000047 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000047 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-proline for database consistency' bmse000047 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000047 22 . . 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000047 23 . . 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000047 24 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000047 25 . . 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000047 26 . . 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000047 27 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164895 to database loop' bmse000047 28 . . 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000047 29 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000047 30 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000047 31 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000047 32 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000047 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000047 _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. bmse000047 1 2 T. Barrett T. ? bmse000047 1 3 D. Benson D. A. bmse000047 1 4 S. Bryant S. H. bmse000047 1 5 K. Canese K. ? bmse000047 1 6 V. Chetvenin V. ? bmse000047 1 7 D. Church D. M. bmse000047 1 8 M. DiCuccio M. ? bmse000047 1 9 R. Edgar R. ? bmse000047 1 10 S. Federhen S. ? bmse000047 1 11 L. Geer L. Y. bmse000047 1 12 W. Helmberg W. ? bmse000047 1 13 Y. Kapustin Y. ? bmse000047 1 14 D. Kenton D. L. bmse000047 1 15 O. Khovayko O. ? bmse000047 1 16 D. Lipman D. J. bmse000047 1 17 T. Madden T. L. bmse000047 1 18 D. Maglott D. R. bmse000047 1 19 J. Ostell J. ? bmse000047 1 20 K. Pruitt K. D. bmse000047 1 21 G. Schuler G. D. bmse000047 1 22 L. Schriml L. M. bmse000047 1 23 E. Sequeira E. ? bmse000047 1 24 S. Sherry S. T. bmse000047 1 25 K. Sirotkin K. ? bmse000047 1 26 A. Souvorov A. ? bmse000047 1 27 G. Starchenko G. ? bmse000047 1 28 T. Suzek T. O. bmse000047 1 29 R. Tatusov R. ? bmse000047 1 30 T. Tatusova T. A. bmse000047 1 31 L. Bagner L. ? bmse000047 1 32 E. Yaschenko E. ? bmse000047 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000047 _Assembly.ID 1 _Assembly.Name L-Proline _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_proline 1 $L_proline yes native no no bmse000047 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_proline _Entity.Sf_category entity _Entity.Sf_framecode L_proline _Entity.Entry_ID bmse000047 _Entity.ID 1 _Entity.Name L-proline _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 bmse000047 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 bmse000047 _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_proline n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000047 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 bmse000047 _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_proline 'chemical synthesis' bmse000047 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 bmse000047 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Proline _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.1304600000 _Chem_comp.Formula_mono_iso_wt_nat 115.063328538 _Chem_comp.Formula_mono_iso_wt_13C 120.080102727 _Chem_comp.Formula_mono_iso_wt_15N 116.060363431 _Chem_comp.Formula_mono_iso_wt_13C_15N 121.0771376205 _Chem_comp.Image_file_name bmse000047.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000047.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-Proline synonym bmse000047 1 (-)-(S)-Proline synonym bmse000047 1 'PRO (IUPAC abbreviation)' synonym bmse000047 1 '2-Pyrrolidinecarboxylic acid, (S)-' synonym bmse000047 1 'CB 1707' synonym bmse000047 1 (L)-PROLINE synonym bmse000047 1 '(-)-2-Pyrrolidinecarboxylic acid' synonym bmse000047 1 AI3-26710 synonym bmse000047 1 'Proline [USAN:INN]' synonym bmse000047 1 L-(-)-Proline synonym bmse000047 1 'L-Pyrrolidine-2-carboxylic acid' synonym bmse000047 1 (-)-Proline synonym bmse000047 1 'Prolina [Spanish]' synonym bmse000047 1 'Prolinum [Latin]' synonym bmse000047 1 'Proline, L-' synonym bmse000047 1 Proline synonym bmse000047 1 'L-alpha-Pyrrolidinecarboxylic acid' synonym bmse000047 1 'Proline (VAN)' synonym bmse000047 1 '(S)-2-Pyrrolidinecarboxylic acid' synonym bmse000047 1 '2-Pyrrolidinecarboxylic acid' synonym bmse000047 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/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHI na na bmse000047 1 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHI ALATIS 3.003 bmse000047 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 '(2R)-pyrrolidine-2-carboxylic acid' IUPAC bmse000047 1 '(2R)-pyrrolidine-2-carboxylic acid' IUPAC_TRADITIONAL bmse000047 1 '(2R)-pyrrolidine-2-carboxylic acid' IUPAC_CAS bmse000047 1 '(2R)-pyrrolidine-2-carboxylic acid' IUPAC_OPENEYE bmse000047 1 '(2R)-pyrrolidine-2-carboxylic acid' IUPAC_SYSTEMATIC bmse000047 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1C[C@@H](NC1)C(=O)O bmse000047 1 canonical C1CC(NC1)C(=O)O bmse000047 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 N6 N 2.8090 -0.4197 1 bmse000047 1 C4 C 3.6180 0.1681 2 bmse000047 1 C5 C 4.5691 -0.1410 3 bmse000047 1 O7 O 4.7770 -1.1191 4 bmse000047 1 C2 C 3.3090 1.1191 5 bmse000047 1 C1 C 2.3090 1.1191 6 bmse000047 1 C3 C 2.0000 0.1681 7 bmse000047 1 O8 O 5.3122 0.5282 8 bmse000047 1 H16 H 2.8090 -1.0397 9 bmse000047 1 H15 H 3.7150 -0.4443 10 bmse000047 1 H11 H 3.9155 1.2480 11 bmse000047 1 H12 H 3.2442 1.7357 12 bmse000047 1 H9 H 2.3738 1.7357 13 bmse000047 1 H10 H 1.7026 1.2480 14 bmse000047 1 H13 H 1.4336 0.4202 15 bmse000047 1 H14 H 1.6900 -0.3689 16 bmse000047 1 H17 H 5.9019 0.3366 17 bmse000047 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N6 N1 BMRB bmse000047 1 C4 C2 BMRB bmse000047 1 C5 C3 BMRB bmse000047 1 O7 O4 BMRB bmse000047 1 C2 C5 BMRB bmse000047 1 C1 C6 BMRB bmse000047 1 C3 C7 BMRB bmse000047 1 O8 O8 BMRB bmse000047 1 H16 H9 BMRB bmse000047 1 H15 H10 BMRB bmse000047 1 H11 H11 BMRB bmse000047 1 H12 H12 BMRB bmse000047 1 H9 H13 BMRB bmse000047 1 H10 H14 BMRB bmse000047 1 H13 H15 BMRB bmse000047 1 H14 H16 BMRB bmse000047 1 H17 H17 BMRB bmse000047 1 N6 N6 ALATIS bmse000047 1 C4 C4 ALATIS bmse000047 1 C5 C5 ALATIS bmse000047 1 O7 O7 ALATIS bmse000047 1 C2 C2 ALATIS bmse000047 1 C1 C1 ALATIS bmse000047 1 C3 C3 ALATIS bmse000047 1 O8 O8 ALATIS bmse000047 1 H16 H16 ALATIS bmse000047 1 H15 H15 ALATIS bmse000047 1 H11 H11 ALATIS bmse000047 1 H12 H12 ALATIS bmse000047 1 H9 H9 ALATIS bmse000047 1 H10 H10 ALATIS bmse000047 1 H13 H13 ALATIS bmse000047 1 H14 H14 ALATIS bmse000047 1 H17 H17 ALATIS bmse000047 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 N6 C4 bmse000047 1 2 covalent SING N6 C3 bmse000047 1 3 covalent SING N6 H16 bmse000047 1 4 covalent SING C4 C5 bmse000047 1 5 covalent SING C4 C2 bmse000047 1 6 covalent SING C4 H15 bmse000047 1 7 covalent DOUB C5 O7 bmse000047 1 8 covalent SING C5 O8 bmse000047 1 9 covalent SING C2 C1 bmse000047 1 10 covalent SING C2 H11 bmse000047 1 11 covalent SING C2 H12 bmse000047 1 12 covalent SING C1 C3 bmse000047 1 13 covalent SING C1 H9 bmse000047 1 14 covalent SING C1 H10 bmse000047 1 15 covalent SING C3 H13 bmse000047 1 16 covalent SING C3 H14 bmse000047 1 17 covalent SING O8 H17 bmse000047 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 85164895 sid L-Proline 'matching entry' bmse000047 1 no PubChem 152149 sid L-Proline 'matching entry' bmse000047 1 no PubChem 8988 cid L-Proline 'matching entry' bmse000047 1 no PubChem 3448 sid L-Proline 'matching entry' bmse000047 1 no PubChem 145742 cid L-Proline 'matching entry' bmse000047 1 no KEGG C00148 'compound ID' L-Proline 'matching entry' bmse000047 1 no 'CAS Registry' 147-85-3 'registry number' L-Proline 'matching entry' bmse000047 1 no 'CAS Registry' 7005-20-1 'registry number' L-Proline 'matching entry' bmse000047 1 no CHEBI 17203 ? L-Proline 'matching entry' bmse000047 1 no HSDB 1210 ? L-Proline 'matching entry' bmse000047 1 no EINECS 205-702-2 ? L-Proline 'matching entry' bmse000047 1 no NSC 46703 ? L-Proline 'matching entry' bmse000047 1 no 'FEMA No.' 3319 ? L-Proline 'matching entry' bmse000047 1 no 'FEMA Number' 3319 ? L-Proline 'matching entry' bmse000047 1 no PDB PRO 'Chemical Component' L-Proline 'matching entry' bmse000047 1 no PDB PRO_LFOH 'Chemical Component' L-Proline 'matching entry' bmse000047 1 no PDB PRO_LFZW 'Chemical Component' L-Proline 'matching entry' bmse000047 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 bmse000047 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000047 _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 L-Proline 'natural abundance' 1 $L_proline Solute 100 mM sigma/aldrich L-Proline bmse000047 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000047 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000047 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000047 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000047 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000047 _Sample.ID 2 _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 L-Proline 'natural abundance' 1 $L_proline Solute 0.5 mM sigma/aldrich L-Proline bmse000047 2 2 D2O ? ? ? Solvent 100 % ? ? bmse000047 2 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000047 2 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000047 2 5 DSS ? ? ? Reference 0.0005 % ? ? bmse000047 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000047 _Sample.ID 3 _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 L-Proline 'natural abundance' 1 $L_proline Solute 2.0 mM sigma/aldrich L-Proline bmse000047 3 2 D2O ? ? ? Solvent 100 % ? ? bmse000047 3 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000047 3 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000047 3 5 DSS ? ? ? Reference 0.002 % ? ? bmse000047 3 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 bmse000047 _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 bmse000047 1 temperature 298 K bmse000047 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000047 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000047 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000047 1 Processing bmse000047 1 'Data analysis' bmse000047 1 'Peak picking' bmse000047 1 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 bmse000047 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000047 _NMR_spectrometer.ID 2 _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 bmse000047 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000047 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000047 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000047 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000047 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000047 1 1 02.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000047 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000047 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000047 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000047 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000047 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000047 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000047 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000047 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000047 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000047 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000047 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000047 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000047 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000047 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000047 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000047 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000047 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000047 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000047 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000047 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000047 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000047 1 11 1 text/directory nmr/set04/ 'NMR experiment directory' bmse000047 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 bmse000047 _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 bmse000047 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000047 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 bmse000047 _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, 0.5 mM' 1 $sample_1 bmse000047 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000047 1 3 '1D 1H' 1 $sample_1 bmse000047 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000047 1 5 '1D 13C' 1 $sample_1 bmse000047 1 6 '1D DEPT90' 1 $sample_1 bmse000047 1 7 '1D DEPT135' 1 $sample_1 bmse000047 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000047 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000047 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000047 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_1 bmse000047 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 C4 C 13 63.922 1 C2 bmse000047 1 2 1 1 1 C5 C 13 177.483 1 C3 bmse000047 1 3 1 1 1 C2 C 13 31.728 1 C5 bmse000047 1 4 1 1 1 C1 C 13 26.487 1 C6 bmse000047 1 5 1 1 1 C3 C 13 48.775 1 C7 bmse000047 1 6 1 1 1 H15 H 1 4.119 1 H10 bmse000047 1 7 1 1 1 H11 H 1 2.337 4 H11 bmse000047 1 8 1 1 1 H11 H 1 2.022 4 H11 bmse000047 1 9 1 1 1 H12 H 1 2.337 4 H12 bmse000047 1 10 1 1 1 H12 H 1 2.022 4 H12 bmse000047 1 11 1 1 1 H9 H 1 2.022 1 H13 bmse000047 1 12 1 1 1 H10 H 1 2.022 1 H14 bmse000047 1 13 1 1 1 H13 H 1 3.366 1 H15 bmse000047 1 14 1 1 1 H14 H 1 3.366 1 H16 bmse000047 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 7 bmse000047 1 1 9 bmse000047 1 2 8 bmse000047 1 2 10 bmse000047 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000047 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000047 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000047 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000047 1 2 bmse000047 1 3 bmse000047 1 4 bmse000047 1 5 bmse000047 1 6 bmse000047 1 7 bmse000047 1 8 bmse000047 1 9 bmse000047 1 10 bmse000047 1 11 bmse000047 1 12 bmse000047 1 13 bmse000047 1 14 bmse000047 1 15 bmse000047 1 16 bmse000047 1 17 bmse000047 1 18 bmse000047 1 19 bmse000047 1 20 bmse000047 1 21 bmse000047 1 22 bmse000047 1 23 bmse000047 1 24 bmse000047 1 25 bmse000047 1 26 bmse000047 1 27 bmse000047 1 28 bmse000047 1 29 bmse000047 1 30 bmse000047 1 31 bmse000047 1 32 bmse000047 1 33 bmse000047 1 34 bmse000047 1 35 bmse000047 1 36 bmse000047 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 0.35 Height bmse000047 1 2 0.43 Height bmse000047 1 3 0.49 Height bmse000047 1 4 0.46 Height bmse000047 1 5 0.20 Height bmse000047 1 6 0.36 Height bmse000047 1 7 0.37 Height bmse000047 1 8 0.23 Height bmse000047 1 9 0.60 Height bmse000047 1 10 0.28 Height bmse000047 1 11 0.42 Height bmse000047 1 12 0.79 Height bmse000047 1 13 0.30 Height bmse000047 1 14 0.38 Height bmse000047 1 15 0.45 Height bmse000047 1 16 0.19 Height bmse000047 1 17 0.13 Height bmse000047 1 18 0.25 Height bmse000047 1 19 0.29 Height bmse000047 1 20 0.20 Height bmse000047 1 21 0.37 Height bmse000047 1 22 0.27 Height bmse000047 1 23 0.35 Height bmse000047 1 24 0.11 Height bmse000047 1 25 0.12 Height bmse000047 1 26 0.32 Height bmse000047 1 27 0.44 Height bmse000047 1 28 0.37 Height bmse000047 1 29 0.32 Height bmse000047 1 30 0.36 Height bmse000047 1 31 0.55 Height bmse000047 1 32 0.87 Height bmse000047 1 33 0.93 Height bmse000047 1 34 0.48 Height bmse000047 1 35 0.14 Height bmse000047 1 36 0.07 Height bmse000047 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 4.1315 bmse000047 1 2 1 4.1190 bmse000047 1 3 1 4.1142 bmse000047 1 4 1 4.1011 bmse000047 1 5 1 3.4279 bmse000047 1 6 1 3.4138 bmse000047 1 7 1 3.4046 bmse000047 1 8 1 3.3999 bmse000047 1 9 1 3.3906 bmse000047 1 10 1 3.3765 bmse000047 1 11 1 3.3432 bmse000047 1 12 1 3.3288 bmse000047 1 13 1 3.3200 bmse000047 1 14 1 3.3148 bmse000047 1 15 1 3.3056 bmse000047 1 16 1 3.2916 bmse000047 1 17 1 2.3744 bmse000047 1 18 1 2.3599 bmse000047 1 19 1 2.3469 bmse000047 1 20 1 2.3424 bmse000047 1 21 1 2.3344 bmse000047 1 22 1 2.3302 bmse000047 1 23 1 2.3173 bmse000047 1 24 1 2.3030 bmse000047 1 25 1 2.0910 bmse000047 1 26 1 2.0777 bmse000047 1 27 1 2.0629 bmse000047 1 28 1 2.0502 bmse000047 1 29 1 2.0380 bmse000047 1 30 1 2.0254 bmse000047 1 31 1 2.0130 bmse000047 1 32 1 1.9998 bmse000047 1 33 1 1.9862 bmse000047 1 34 1 1.9720 bmse000047 1 35 1 1.9598 bmse000047 1 36 1 1.9459 bmse000047 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000047 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000047 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000047 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000047 2 2 bmse000047 2 3 bmse000047 2 4 bmse000047 2 5 bmse000047 2 6 bmse000047 2 7 bmse000047 2 8 bmse000047 2 9 bmse000047 2 10 bmse000047 2 11 bmse000047 2 12 bmse000047 2 13 bmse000047 2 14 bmse000047 2 15 bmse000047 2 16 bmse000047 2 17 bmse000047 2 18 bmse000047 2 19 bmse000047 2 20 bmse000047 2 21 bmse000047 2 22 bmse000047 2 23 bmse000047 2 24 bmse000047 2 25 bmse000047 2 26 bmse000047 2 27 bmse000047 2 28 bmse000047 2 29 bmse000047 2 30 bmse000047 2 31 bmse000047 2 32 bmse000047 2 33 bmse000047 2 34 bmse000047 2 35 bmse000047 2 36 bmse000047 2 37 bmse000047 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 0.44 Height bmse000047 2 2 0.56 Height bmse000047 2 3 0.60 Height bmse000047 2 4 0.59 Height bmse000047 2 5 0.20 Height bmse000047 2 6 0.35 Height bmse000047 2 7 0.35 Height bmse000047 2 8 0.21 Height bmse000047 2 9 0.56 Height bmse000047 2 10 0.25 Height bmse000047 2 11 0.41 Height bmse000047 2 12 0.77 Height bmse000047 2 13 0.28 Height bmse000047 2 14 0.34 Height bmse000047 2 15 0.43 Height bmse000047 2 16 0.18 Height bmse000047 2 17 0.12 Height bmse000047 2 18 0.23 Height bmse000047 2 19 0.25 Height bmse000047 2 20 0.18 Height bmse000047 2 21 0.35 Height bmse000047 2 22 0.23 Height bmse000047 2 23 0.32 Height bmse000047 2 24 0.10 Height bmse000047 2 25 0.11 Height bmse000047 2 26 0.29 Height bmse000047 2 27 0.41 Height bmse000047 2 28 0.33 Height bmse000047 2 29 0.27 Height bmse000047 2 30 0.16 Height bmse000047 2 31 0.31 Height bmse000047 2 32 0.52 Height bmse000047 2 33 0.78 Height bmse000047 2 34 0.87 Height bmse000047 2 35 0.46 Height bmse000047 2 36 0.13 Height bmse000047 2 37 0.13 Height bmse000047 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 4.1312 bmse000047 2 2 1 4.1186 bmse000047 2 3 1 4.1138 bmse000047 2 4 1 4.1008 bmse000047 2 5 1 3.4275 bmse000047 2 6 1 3.4133 bmse000047 2 7 1 3.4043 bmse000047 2 8 1 3.3994 bmse000047 2 9 1 3.3901 bmse000047 2 10 1 3.3761 bmse000047 2 11 1 3.3426 bmse000047 2 12 1 3.3282 bmse000047 2 13 1 3.3193 bmse000047 2 14 1 3.3142 bmse000047 2 15 1 3.3049 bmse000047 2 16 1 3.2909 bmse000047 2 17 1 2.3744 bmse000047 2 18 1 2.3600 bmse000047 2 19 1 2.3467 bmse000047 2 20 1 2.3425 bmse000047 2 21 1 2.3345 bmse000047 2 22 1 2.3305 bmse000047 2 23 1 2.3172 bmse000047 2 24 1 2.3030 bmse000047 2 25 1 2.0906 bmse000047 2 26 1 2.0776 bmse000047 2 27 1 2.0625 bmse000047 2 28 1 2.0497 bmse000047 2 29 1 2.0381 bmse000047 2 30 1 2.0291 bmse000047 2 31 1 2.0253 bmse000047 2 32 1 2.0129 bmse000047 2 33 1 1.9996 bmse000047 2 34 1 1.9863 bmse000047 2 35 1 1.9719 bmse000047 2 36 1 1.9603 bmse000047 2 37 1 1.9576 bmse000047 2 stop_ save_ 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 bmse000047 _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 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000047 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000047 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000047 3 2 bmse000047 3 3 bmse000047 3 4 bmse000047 3 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 0.6 ? integration bmse000047 3 2 2 0.5 integration bmse000047 3 3 1 0.5 integration bmse000047 3 4 3 0.5 integration bmse000047 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 4.119 m bmse000047 3 2 1 3.366 m bmse000047 3 3 1 2.337 m bmse000047 3 4 1 2.022 m bmse000047 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 4.119 1 1 1 1 H15 bmse000047 3 2 1 3.366 1 1 1 1 H13 bmse000047 3 2 1 3.366 1 1 1 1 H14 bmse000047 3 3 1 2.337 1 1 1 1 H11 bmse000047 3 3 1 2.337 1 1 1 1 H12 bmse000047 3 4 1 2.022 1 1 1 1 H11 bmse000047 3 4 1 2.022 1 1 1 1 H12 bmse000047 3 4 1 2.022 1 1 1 1 H9 bmse000047 3 4 1 2.022 1 1 1 1 H10 bmse000047 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000047 3 2 bmse000047 3 3 bmse000047 3 4 bmse000047 3 5 bmse000047 3 6 bmse000047 3 7 bmse000047 3 8 bmse000047 3 9 bmse000047 3 10 bmse000047 3 11 bmse000047 3 12 bmse000047 3 13 bmse000047 3 14 bmse000047 3 15 bmse000047 3 16 bmse000047 3 17 bmse000047 3 18 bmse000047 3 19 bmse000047 3 20 bmse000047 3 21 bmse000047 3 22 bmse000047 3 23 bmse000047 3 24 bmse000047 3 25 bmse000047 3 26 bmse000047 3 27 bmse000047 3 28 bmse000047 3 29 bmse000047 3 30 bmse000047 3 31 bmse000047 3 32 bmse000047 3 33 bmse000047 3 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 12394143 Height bmse000047 3 2 16229233 Height bmse000047 3 3 18581156 Height bmse000047 3 4 16001190 Height bmse000047 3 5 8483246 Height bmse000047 3 6 16137590 Height bmse000047 3 7 16965854 Height bmse000047 3 8 27123154 Height bmse000047 3 9 12709455 Height bmse000047 3 10 16720436 Height bmse000047 3 11 31580784 Height bmse000047 3 12 14269232 Height bmse000047 3 13 17456514 Height bmse000047 3 14 18590742 Height bmse000047 3 15 8304538 Height bmse000047 3 16 5607888 Height bmse000047 3 17 11985149 Height bmse000047 3 18 14857015 Height bmse000047 3 19 17752684 Height bmse000047 3 20 15413745 Height bmse000047 3 21 17044736 Height bmse000047 3 22 5349488 Height bmse000047 3 23 5185874 Height bmse000047 3 24 14476084 Height bmse000047 3 25 20995810 Height bmse000047 3 26 17789982 Height bmse000047 3 27 16945520 Height bmse000047 3 28 18876230 Height bmse000047 3 29 26562412 Height bmse000047 3 30 42065116 Height bmse000047 3 31 41236972 Height bmse000047 3 32 21729760 Height bmse000047 3 33 6870453 Height bmse000047 3 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 4.134 bmse000047 3 2 1 4.121 bmse000047 3 3 1 4.116 bmse000047 3 4 1 4.103 bmse000047 3 5 1 3.433 bmse000047 3 6 1 3.419 bmse000047 3 7 1 3.410 bmse000047 3 8 1 3.396 bmse000047 3 9 1 3.382 bmse000047 3 10 1 3.347 bmse000047 3 11 1 3.333 bmse000047 3 12 1 3.324 bmse000047 3 13 1 3.319 bmse000047 3 14 1 3.310 bmse000047 3 15 1 3.296 bmse000047 3 16 1 2.374 bmse000047 3 17 1 2.359 bmse000047 3 18 1 2.347 bmse000047 3 19 1 2.334 bmse000047 3 20 1 2.331 bmse000047 3 21 1 2.317 bmse000047 3 22 1 2.303 bmse000047 3 23 1 2.093 bmse000047 3 24 1 2.080 bmse000047 3 25 1 2.065 bmse000047 3 26 1 2.052 bmse000047 3 27 1 2.039 bmse000047 3 28 1 2.027 bmse000047 3 29 1 2.013 bmse000047 3 30 1 2.001 bmse000047 3 31 1 1.987 bmse000047 3 32 1 1.974 bmse000047 3 33 1 1.961 bmse000047 3 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 bmse000047 _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 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000047 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000047 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000047 4 2 bmse000047 4 3 bmse000047 4 4 bmse000047 4 5 bmse000047 4 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 1 177.483 bmse000047 4 2 1 63.922 bmse000047 4 3 1 48.775 bmse000047 4 4 1 31.728 bmse000047 4 5 1 26.487 bmse000047 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 1 177.483 1 1 1 1 C5 bmse000047 4 2 1 63.922 1 1 1 1 C4 bmse000047 4 3 1 48.775 1 1 1 1 C3 bmse000047 4 4 1 31.728 1 1 1 1 C2 bmse000047 4 5 1 26.487 1 1 1 1 C1 bmse000047 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000047 4 2 bmse000047 4 3 bmse000047 4 4 bmse000047 4 5 bmse000047 4 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 45073048 Height bmse000047 4 2 133873536 Height bmse000047 4 3 139891504 Height bmse000047 4 4 152648896 Height bmse000047 4 5 139756128 Height bmse000047 4 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 1 177.502 bmse000047 4 2 1 63.942 bmse000047 4 3 1 48.794 bmse000047 4 4 1 31.746 bmse000047 4 5 1 26.498 bmse000047 4 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 bmse000047 _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 '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000047 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 bmse000047 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000047 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 63.921 bmse000047 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 63.921 1 1 1 1 C4 bmse000047 5 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 bmse000047 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000047 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000047 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000047 6 2 bmse000047 6 3 bmse000047 6 4 bmse000047 6 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 63.922 positive bmse000047 6 2 1 48.775 negative bmse000047 6 3 1 31.728 negative bmse000047 6 4 1 26.489 negative bmse000047 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_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 63.922 1 1 1 1 C4 bmse000047 6 2 1 48.775 1 1 1 1 C3 bmse000047 6 3 1 31.728 1 1 1 1 C2 bmse000047 6 4 1 26.489 1 1 1 1 C1 bmse000047 6 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 bmse000047 _Spectral_peak_list.ID 7 _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 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000047 7 2 C 13 'Full C' 18854.049891114 bmse000047 7 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 bmse000047 7 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000047 7 2 bmse000047 7 3 bmse000047 7 4 bmse000047 7 5 bmse000047 7 6 bmse000047 7 7 bmse000047 7 8 bmse000047 7 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 4.125 1JCH bmse000047 7 1 2 63.951 1JCH bmse000047 7 2 1 3.407 1JCH bmse000047 7 2 2 48.776 1JCH bmse000047 7 3 1 3.324 1JCH bmse000047 7 3 2 48.776 1JCH bmse000047 7 4 1 2.345 1JCH bmse000047 7 4 2 31.712 1JCH bmse000047 7 5 1 2.064 1JCH bmse000047 7 5 2 31.734 1JCH bmse000047 7 6 1 2.003 1JCH bmse000047 7 6 2 26.499 1JCH bmse000047 7 7 1 4.103 LR bmse000047 7 7 2 31.761 LR bmse000047 7 8 1 2.322 LR bmse000047 7 8 2 26.511 LR bmse000047 7 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 4.125 1 1 1 1 H15 bmse000047 7 1 2 63.951 1 1 1 1 C4 bmse000047 7 2 1 3.407 1 1 1 1 H13 bmse000047 7 2 1 3.407 1 1 1 1 H14 bmse000047 7 2 2 48.776 1 1 1 1 C3 bmse000047 7 3 1 3.324 1 1 1 1 H13 bmse000047 7 3 1 3.324 1 1 1 1 H14 bmse000047 7 3 2 48.776 1 1 1 1 C3 bmse000047 7 4 1 2.345 1 1 1 1 H11 bmse000047 7 4 1 2.345 1 1 1 1 H12 bmse000047 7 4 2 31.712 1 1 1 1 C2 bmse000047 7 5 1 2.064 1 1 1 1 H11 bmse000047 7 5 1 2.064 1 1 1 1 H12 bmse000047 7 5 2 31.734 1 1 1 1 C2 bmse000047 7 6 1 2.003 1 1 1 1 H9 bmse000047 7 6 1 2.003 1 1 1 1 H10 bmse000047 7 6 2 26.499 1 1 1 1 C1 bmse000047 7 7 1 4.103 1 1 1 1 H15 bmse000047 7 7 2 31.761 1 1 1 1 C2 bmse000047 7 8 1 2.322 1 1 1 1 H11 bmse000047 7 8 1 2.322 1 1 1 1 H12 bmse000047 7 8 2 26.511 1 1 1 1 C1 bmse000047 7 stop_ save_