data_bmse000047 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 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _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.Family_title _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.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 2007-01-12 update Author "Assignments provided by Brendan Hodis of MMC" bmse000047 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000047 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000047 5 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000047 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000047 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000047 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000047 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000047 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000047 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000047 12 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000047 13 2011-01-14 2011-01-14 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000047 14 2011-01-14 2011-01-14 update BMRB "Replaced spectral data with new data and images" bmse000047 15 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000047 16 2011-02-24 2011-02-24 update BMRB "Reprocessed assignments for new data" bmse000047 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000047 18 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000047 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000047 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from L-proline for database consistency" bmse000047 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000047 22 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000047 23 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000047 24 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000047 25 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000047 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000047 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164895 to database loop" bmse000047 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000047 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000047 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 L_proline 1 $L_proline yes native no no . . . bmse000047 1 stop_ save_ save_L_proline _Entity.Sf_category entity _Entity.Sf_framecode L_proline _Entity.Entry_ID bmse000047 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L_proline . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000047 1 stop_ save_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/L_proline/lit/3448.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_proline/lit/3448.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 2.8090 -0.4197 bmse000047 1 C2 C ? ? ? ? 3.6180 0.1681 bmse000047 1 C3 C ? ? ? ? 4.5691 -0.1410 bmse000047 1 O4 O ? ? ? ? 4.7770 -1.1191 bmse000047 1 C5 C ? ? ? ? 3.3090 1.1191 bmse000047 1 C6 C ? ? ? ? 2.3090 1.1191 bmse000047 1 C7 C ? ? ? ? 2.0000 0.1681 bmse000047 1 O8 O ? ? ? ? 5.3122 0.5282 bmse000047 1 H9 H ? ? ? ? 2.8090 -1.0397 bmse000047 1 H10 H ? ? ? ? 3.7150 -0.4443 bmse000047 1 H11 H ? ? ? ? 3.9155 1.2480 bmse000047 1 H12 H ? ? ? ? 3.2442 1.7357 bmse000047 1 H13 H ? ? ? ? 2.3738 1.7357 bmse000047 1 H14 H ? ? ? ? 1.7026 1.2480 bmse000047 1 H15 H ? ? ? ? 1.4336 0.4202 bmse000047 1 H16 H ? ? ? ? 1.6900 -0.3689 bmse000047 1 H17 H ? ? ? ? 5.9019 0.3366 bmse000047 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 BMRB bmse000047 1 C2 C2 BMRB bmse000047 1 C3 C3 BMRB bmse000047 1 O4 O4 BMRB bmse000047 1 C5 C5 BMRB bmse000047 1 C6 C6 BMRB bmse000047 1 C7 C7 BMRB bmse000047 1 O8 O8 BMRB bmse000047 1 H9 H9 BMRB bmse000047 1 H10 H10 BMRB bmse000047 1 H11 H11 BMRB bmse000047 1 H12 H12 BMRB bmse000047 1 H13 H13 BMRB bmse000047 1 H14 H14 BMRB bmse000047 1 H15 H15 BMRB bmse000047 1 H16 H16 BMRB bmse000047 1 H17 H17 BMRB 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING N1 C2 ? bmse000047 1 2 covalent SING N1 C7 ? bmse000047 1 3 covalent SING N1 H9 ? bmse000047 1 4 covalent SING C2 C3 ? bmse000047 1 5 covalent SING C2 C5 ? bmse000047 1 6 covalent SING C2 H10 ? bmse000047 1 7 covalent DOUB C3 O4 ? bmse000047 1 8 covalent SING C3 O8 ? bmse000047 1 9 covalent SING C5 C6 ? bmse000047 1 10 covalent SING C5 H11 ? bmse000047 1 11 covalent SING C5 H12 ? bmse000047 1 12 covalent SING C6 C7 ? bmse000047 1 13 covalent SING C6 H13 ? bmse000047 1 14 covalent SING C6 H14 ? bmse000047 1 15 covalent SING C7 H15 ? bmse000047 1 16 covalent SING C7 H16 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _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_ 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_err _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_ 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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000047 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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 1 $Bruker_DMX_500 ? ? bmse000047 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/L_proline/nmr/bmse000047/1H.5/* "Time-domain (raw spectral data)" ? bmse000047 1 1 standards/L_proline/nmr/bmse000047/spectra_png/1H.5/00.png "Spectral image" ? bmse000047 1 1 standards/L_proline/nmr/bmse000047/spectra_png/1H.5/01.png "Spectral image" ? bmse000047 1 1 standards/L_proline/nmr/bmse000047/spectra_png/1H.5/02.png "Spectral image" ? bmse000047 1 2 standards/L_proline/nmr/bmse000047/1H_2/* "Time-domain (raw spectral data)" ? bmse000047 1 2 standards/L_proline/nmr/bmse000047/spectra_png/1H_2/00.png "Spectral image" ? bmse000047 1 2 standards/L_proline/nmr/bmse000047/spectra_png/1H_2/01.png "Spectral image" ? bmse000047 1 2 standards/L_proline/nmr/bmse000047/spectra_png/1H_2/02.png "Spectral image" ? bmse000047 1 3 standards/L_proline/nmr/bmse000047/1H/* "Time-domain (raw spectral data)" ? bmse000047 1 3 standards/L_proline/nmr/bmse000047/spectra_png/1H/00.png "Spectral image" ? bmse000047 1 3 standards/L_proline/nmr/bmse000047/spectra_png/1H/01.png "Spectral image" ? bmse000047 1 3 standards/L_proline/nmr/bmse000047/spectra_png/1H/02.png "Spectral image" ? bmse000047 1 4 standards/L_proline/nmr/bmse000047/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000047 1 4 standards/L_proline/nmr/bmse000047/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000047 1 4 standards/L_proline/nmr/bmse000047/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000047 1 5 standards/L_proline/nmr/bmse000047/13C/* "Time-domain (raw spectral data)" ? bmse000047 1 5 standards/L_proline/nmr/bmse000047/spectra_png/13C/00.png "Spectral image" ? bmse000047 1 5 standards/L_proline/nmr/bmse000047/spectra_png/13C/01.png "Spectral image" ? bmse000047 1 6 standards/L_proline/nmr/bmse000047/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000047 1 6 standards/L_proline/nmr/bmse000047/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000047 1 6 standards/L_proline/nmr/bmse000047/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000047 1 7 standards/L_proline/nmr/bmse000047/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000047 1 7 standards/L_proline/nmr/bmse000047/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000047 1 8 standards/L_proline/nmr/bmse000047/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000047 1 8 standards/L_proline/nmr/bmse000047/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000047 1 8 standards/L_proline/nmr/bmse000047/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000047 1 9 standards/L_proline/nmr/bmse000047/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000047 1 9 standards/L_proline/nmr/bmse000047/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000047 1 9 standards/L_proline/nmr/bmse000047/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000047 1 10 standards/L_proline/nmr/bmse000047/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000047 1 10 standards/L_proline/nmr/bmse000047/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000047 1 10 standards/L_proline/nmr/bmse000047/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000047 1 11 standards/L_proline/nmr/bmse000047/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000047 1 11 standards/L_proline/nmr/bmse000047/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000047 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 63.922 ? ? 1 ? ? ? C2 ? bmse000047 1 2 1 1 1 C3 C 13 177.483 ? ? 1 ? ? ? C3 ? bmse000047 1 3 1 1 1 C5 C 13 31.728 ? ? 1 ? ? ? C5 ? bmse000047 1 4 1 1 1 C6 C 13 26.487 ? ? 1 ? ? ? C6 ? bmse000047 1 5 1 1 1 C7 C 13 48.775 ? ? 1 ? ? ? C7 ? bmse000047 1 6 1 1 1 H10 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 H13 H 1 2.022 ? ? 1 ? ? ? H13 ? bmse000047 1 12 1 1 1 H14 H 1 2.022 ? ? 1 ? ? ? H14 ? bmse000047 1 13 1 1 1 H15 H 1 3.366 ? ? 1 ? ? ? H15 ? bmse000047 1 14 1 1 1 H16 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_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000047 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.119 ? ? ? 1 1 1 1 H10 ? bmse000047 3 2 1 ? ? 3.366 ? ? ? 1 1 1 1 H15 ? bmse000047 3 2 1 ? ? 3.366 ? ? ? 1 1 1 1 H16 ? 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 H13 ? bmse000047 3 4 1 ? ? 2.022 ? ? ? 1 1 1 1 H14 ? bmse000047 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000047 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 177.483 ? ? ? 1 1 1 1 C3 ? bmse000047 4 2 1 ? ? 63.922 ? ? ? 1 1 1 1 C2 ? bmse000047 4 3 1 ? ? 48.775 ? ? ? 1 1 1 1 C7 ? bmse000047 4 4 1 ? ? 31.728 ? ? ? 1 1 1 1 C5 ? bmse000047 4 5 1 ? ? 26.487 ? ? ? 1 1 1 1 C6 ? bmse000047 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _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.Intensity_val_err _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.Chem_shift_val_err _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000047 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 63.921 ? ? ? 1 1 1 1 C2 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000047 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 63.922 ? ? ? 1 1 1 1 C2 ? bmse000047 6 2 1 ? ? 48.775 ? ? ? 1 1 1 1 C7 ? bmse000047 6 3 1 ? ? 31.728 ? ? ? 1 1 1 1 C5 ? bmse000047 6 4 1 ? ? 26.489 ? ? ? 1 1 1 1 C6 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000047 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 4.125 ? ? ? 1 1 1 1 H10 ? bmse000047 7 1 2 ? ? 63.951 ? ? ? 1 1 1 1 C2 ? bmse000047 7 2 1 ? ? 3.407 ? ? ? 1 1 1 1 H15 ? bmse000047 7 2 1 ? ? 3.407 ? ? ? 1 1 1 1 H16 ? bmse000047 7 2 2 ? ? 48.776 ? ? ? 1 1 1 1 C7 ? bmse000047 7 3 1 ? ? 3.324 ? ? ? 1 1 1 1 H15 ? bmse000047 7 3 1 ? ? 3.324 ? ? ? 1 1 1 1 H16 ? bmse000047 7 3 2 ? ? 48.776 ? ? ? 1 1 1 1 C7 ? 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 C5 ? 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 C5 ? bmse000047 7 6 1 ? ? 2.003 ? ? ? 1 1 1 1 H13 ? bmse000047 7 6 1 ? ? 2.003 ? ? ? 1 1 1 1 H14 ? bmse000047 7 6 2 ? ? 26.499 ? ? ? 1 1 1 1 C6 ? bmse000047 7 7 1 ? ? 4.103 ? ? ? 1 1 1 1 H10 ? bmse000047 7 7 2 ? ? 31.761 ? ? ? 1 1 1 1 C5 ? 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 C6 ? bmse000047 7 stop_ save_