data_bmse000588 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000588 _Entry.Title gly_pro _Entry.Version_type update _Entry.Submission_date 2009-03-04 _Entry.Accession_date 2009-03-04 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-03-04 _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 gly_pro loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000588 2 Mark Anderson E. ? bmse000588 3 John Markley L. ? bmse000588 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 bmse000588 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000588 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000588 "1H chemical shifts" 9 bmse000588 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2009-03-04 2009-03-04 original BMRB "Original spectra from MMC" bmse000588 2 2009-06-09 2009-06-09 update Author "Fixing Assembly and Entity saveframe" bmse000588 3 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000588 4 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000588 5 2010-11-15 2010-11-15 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000588 6 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000588 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000588 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000588 9 2011-09-20 2011-09-20 update BMRB "Standardized Experiment_file data paths" bmse000588 10 2011-10-14 2011-10-14 update BMRB "Fixed erroneous data paths" bmse000588 11 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000588 12 2012-05-25 2012-05-25 update BMRB "Updating transitions; fixed peak description" bmse000588 13 2012-06-05 2012-06-05 update BMRB "removed existing assignments, existing spectral peaks" bmse000588 14 2012-06-05 2012-06-05 update BMRB "Updating transitions; fixed peak description" bmse000588 15 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165363 to database loop" bmse000588 16 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000588 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000588 _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. ? bmse000588 1 2 T. Barrett T. ? ? bmse000588 1 3 D. Benson D. A. ? bmse000588 1 4 S. Bryant S. H. ? bmse000588 1 5 K. Canese K. ? ? bmse000588 1 6 V. Chetvenin V. ? ? bmse000588 1 7 D. Church D. M. ? bmse000588 1 8 M. DiCuccio M. ? ? bmse000588 1 9 R. Edgar R. ? ? bmse000588 1 10 S. Federhen S. ? ? bmse000588 1 11 L. Geer L. Y. ? bmse000588 1 12 W. Helmberg W. ? ? bmse000588 1 13 Y. Kapustin Y. ? ? bmse000588 1 14 D. Kenton D. L. ? bmse000588 1 15 O. Khovayko O. ? ? bmse000588 1 16 D. Lipman D. J. ? bmse000588 1 17 T. Madden T. L. ? bmse000588 1 18 D. Maglott D. R. ? bmse000588 1 19 J. Ostell J. ? ? bmse000588 1 20 K. Pruitt K. D. ? bmse000588 1 21 G. Schuler G. D. ? bmse000588 1 22 L. Schriml L. M. ? bmse000588 1 23 E. Sequeira E. ? ? bmse000588 1 24 S. Sherry S. T. ? bmse000588 1 25 K. Sirotkin K. ? ? bmse000588 1 26 A. Souvorov A. ? ? bmse000588 1 27 G. Starchenko G. ? ? bmse000588 1 28 T. Suzek T. O. ? bmse000588 1 29 R. Tatusov R. ? ? bmse000588 1 30 T. Tatusova T. A. ? bmse000588 1 31 L. Bagner L. ? ? bmse000588 1 32 E. Yaschenko E. ? ? bmse000588 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000588 _Assembly.ID 1 _Assembly.Name gly-pro _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 gly-pro 1 $gly-pro yes native no no ? ? ? bmse000588 1 stop_ save_ save_gly-pro _Entity.Sf_category entity _Entity.Sf_framecode gly-pro _Entity.Entry_ID bmse000588 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name gly-pro _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 bmse000588 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 bmse000588 _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 $gly-pro . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000588 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 bmse000588 _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 $gly-pro . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000588 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000588 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name gly-pro _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000588 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12) _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 'C7 H12 N2 O3' _Chem_comp.Formula_weight 172.18178 _Chem_comp.Formula_mono_iso_wt_nat 172.0847922619 _Chem_comp.Formula_mono_iso_wt_13C 179.1082761265 _Chem_comp.Formula_mono_iso_wt_15N 174.0788620483 _Chem_comp.Formula_mono_iso_wt_13C_15N 181.1023459129 _Chem_comp.Image_file_name standards/gly_pro/lit/79101.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/gly_pro/lit/79101.mol _Chem_comp.Struct_file_format MDL _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 gly-pro synonym bmse000588 1 N-Glycyl-L-proline synonym bmse000588 1 "Proline, 1-glycyl-, L- (8CI)" synonym bmse000588 1 "L-Proline, 1-glycyl-" synonym bmse000588 1 Gly-Pro synonym bmse000588 1 "L-Proline, 1-glycyl- (9CI)" synonym bmse000588 1 Glycylproline synonym bmse000588 1 Glycyl-L-proline synonym bmse000588 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 "1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_NAME bmse000588 1 1-glycylproline PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000588 1 "1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_OPENEYE_NAME bmse000588 1 "1-(2-amino-1-oxoethyl)-2-pyrrolidinecarboxylic acid" PUBCHEM_IUPAC_CAS_NAME bmse000588 1 "1-(2-azanylethanoyl)pyrrolidine-2-carboxylic acid" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000588 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CC(N(C1)C(=O)CN)C(=O)O bmse000588 1 isomeric C1CC(N(C1)C(=O)CN)C(=O)O bmse000588 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 O1 O ? ? ? ? 5.9062 1.5835 bmse000588 1 O2 O ? ? ? ? 4.2690 -0.8644 bmse000588 1 O3 O ? ? ? ? 5.3710 -0.0638 bmse000588 1 N4 N ? ? ? ? 3.4030 0.6356 bmse000588 1 N5 N ? ? ? ? 2.5369 -1.8644 bmse000588 1 C6 C ? ? ? ? 4.2120 1.2234 bmse000588 1 C7 C ? ? ? ? 3.9030 2.1744 bmse000588 1 C8 C ? ? ? ? 2.9030 2.1744 bmse000588 1 C9 C ? ? ? ? 2.5939 1.2234 bmse000588 1 C10 C ? ? ? ? 3.4030 -0.3644 bmse000588 1 C11 C ? ? ? ? 5.1630 0.9143 bmse000588 1 C12 C ? ? ? ? 2.5369 -0.8644 bmse000588 1 H13 H ? ? ? ? 4.3090 0.6110 bmse000588 1 H14 H ? ? ? ? 4.5094 2.3033 bmse000588 1 H15 H ? ? ? ? 3.8382 2.7910 bmse000588 1 H16 H ? ? ? ? 2.9678 2.7910 bmse000588 1 H17 H ? ? ? ? 2.2965 2.3033 bmse000588 1 H18 H ? ? ? ? 2.0276 1.4755 bmse000588 1 H19 H ? ? ? ? 2.2839 0.6864 bmse000588 1 H20 H ? ? ? ? 2.3249 -0.2818 bmse000588 1 H21 H ? ? ? ? 1.9264 -0.9721 bmse000588 1 H22 H ? ? ? ? 6.4958 1.3919 bmse000588 1 H23 H ? ? ? ? 2.0000 -2.1744 bmse000588 1 H24 H ? ? ? ? 3.0739 -2.1744 bmse000588 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000588 1 O2 O2 ? bmse000588 1 O3 O3 ? bmse000588 1 N4 N4 ? bmse000588 1 N5 N5 ? bmse000588 1 C6 C6 ? bmse000588 1 C7 C7 ? bmse000588 1 C8 C8 ? bmse000588 1 C9 C9 ? bmse000588 1 C10 C10 ? bmse000588 1 C11 C11 ? bmse000588 1 C12 C12 ? bmse000588 1 H13 H13 ? bmse000588 1 H14 H14 ? bmse000588 1 H15 H15 ? bmse000588 1 H16 H16 ? bmse000588 1 H17 H17 ? bmse000588 1 H18 H18 ? bmse000588 1 H19 H19 ? bmse000588 1 H20 H20 ? bmse000588 1 H21 H21 ? bmse000588 1 H22 H22 ? bmse000588 1 H23 H23 ? bmse000588 1 H24 H24 ? bmse000588 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 O1 C11 ? bmse000588 1 2 covalent SING O1 H22 ? bmse000588 1 3 covalent DOUB O2 C10 ? bmse000588 1 4 covalent DOUB O3 C11 ? bmse000588 1 5 covalent SING N4 C6 ? bmse000588 1 6 covalent SING N4 C9 ? bmse000588 1 7 covalent SING N4 C10 ? bmse000588 1 8 covalent SING N5 C12 ? bmse000588 1 9 covalent SING N5 H23 ? bmse000588 1 10 covalent SING N5 H24 ? bmse000588 1 11 covalent SING C6 C7 ? bmse000588 1 12 covalent SING C6 C11 ? bmse000588 1 13 covalent SING C6 H13 ? bmse000588 1 14 covalent SING C7 C8 ? bmse000588 1 15 covalent SING C7 H14 ? bmse000588 1 16 covalent SING C7 H15 ? bmse000588 1 17 covalent SING C8 C9 ? bmse000588 1 18 covalent SING C8 H16 ? bmse000588 1 19 covalent SING C8 H17 ? bmse000588 1 20 covalent SING C9 H18 ? bmse000588 1 21 covalent SING C9 H19 ? bmse000588 1 22 covalent SING C10 C12 ? bmse000588 1 23 covalent SING C12 H20 ? bmse000588 1 24 covalent SING C12 H21 ? bmse000588 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 85165363 sid ? gly-pro ? "matching entry" ? bmse000588 1 no PubChem 79101 cid ? gly-pro ? "matching entry" ? bmse000588 1 no PubChem 10533414 sid ? gly-pro ? "matching entry" ? bmse000588 1 no PubChem 24895111 sid ? gly-pro ? "matching entry" ? bmse000588 1 no PubChem 6093391 sid ? gly-pro ? "matching entry" ? bmse000588 1 no PubChem 656119 sid ? gly-pro ? "matching entry" ? bmse000588 1 no "CAS Registry" 704-15-4 "registry number" ? gly-pro ? "matching entry" ? bmse000588 1 no Sigma-Aldrich G3002_SIGMA ? ? gly-pro ? "matching entry" ? bmse000588 1 no ChemIDplus 000704154 ? ? gly-pro ? "matching entry" ? bmse000588 1 no EINECS 211-880-2 ? ? gly-pro ? "matching entry" ? bmse000588 1 no ChemDB 6670753 ? ? gly-pro ? "matching entry" ? bmse000588 1 no "NIST Chemistry WebBook" 907609342 ? ? gly-pro ? "matching entry" ? bmse000588 1 yes MMCD cq_10761 ? ? gly-pro ? "matching entry" ? bmse000588 1 yes MDL MFCD00020840 ? ? gly-pro ? "matching entry" ? bmse000588 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 bmse000588 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000588 _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 gly-pro "natural abundance" 1 $gly-pro ? Solute 100 ? ? mM ? sigma gly-pro n/a bmse000588 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000588 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000588 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000588 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000588 1 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 bmse000588 _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 bmse000588 1 temperature 298 ? K bmse000588 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000588 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000588 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000588 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000588 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000588 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000588 2 Processing bmse000588 2 "Data analysis" bmse000588 2 "Peak picking" bmse000588 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000588 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000588 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000588 3 "Peak picking" bmse000588 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000588 _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 bmse000588 _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" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000588 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/gly_pro/nmr/bmse000588/1H/* "Time-domain (raw spectral data)" ? bmse000588 1 1 standards/gly_pro/nmr/bmse000588/spectra_png/1H.png "Spectral image" ? bmse000588 1 2 standards/gly_pro/nmr/bmse000588/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000588 1 2 standards/gly_pro/nmr/bmse000588/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000588 1 3 standards/gly_pro/nmr/bmse000588/13C/* "Time-domain (raw spectral data)" ? bmse000588 1 3 standards/gly_pro/nmr/bmse000588/spectra_png/13C.png "Spectral image" ? bmse000588 1 4 standards/gly_pro/nmr/bmse000588/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000588 1 4 standards/gly_pro/nmr/bmse000588/spectra_png/DEPT_90.png "Spectral image" ? bmse000588 1 5 standards/gly_pro/nmr/bmse000588/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000588 1 5 standards/gly_pro/nmr/bmse000588/spectra_png/DEPT_135.png "Spectral image" ? bmse000588 1 6 standards/gly_pro/nmr/bmse000588/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000588 1 6 standards/gly_pro/nmr/bmse000588/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000588 1 7 standards/gly_pro/nmr/bmse000588/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000588 1 7 standards/gly_pro/nmr/bmse000588/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000588 1 8 standards/gly_pro/nmr/bmse000588/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000588 1 8 standards/gly_pro/nmr/bmse000588/spectra_png/HH_COSY.png "Spectral image" ? bmse000588 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 bmse000588 _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 ? ? ? bmse000588 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000588 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 bmse000588 _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" 1 $sample_1 bmse000588 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000588 1 3 "1D 13C" 1 $sample_1 bmse000588 1 4 "1D DEPT90" 1 $sample_1 bmse000588 1 5 "1D DEPT135" 1 $sample_1 bmse000588 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000588 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000588 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000588 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_2 ? ? bmse000588 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 C6 C 13 64.671 ? ? 1 ? ? ? C6 ? bmse000588 1 2 1 1 1 C7 C 13 34.282 ? ? 1 ? ? ? C7 ? bmse000588 1 3 1 1 1 C8 C 13 26.938 ? ? 1 ? ? ? C8 ? bmse000588 1 4 1 1 1 C9 C 13 49.973 ? ? 1 ? ? ? C9 ? bmse000588 1 5 1 1 1 C10 C 13 168.516 ? ? 1 ? ? ? C10 ? bmse000588 1 6 1 1 1 C11 C 13 182.233 ? ? 1 ? ? ? C11 ? bmse000588 1 7 1 1 1 C12 C 13 43.117 ? ? 1 ? ? ? C12 ? bmse000588 1 8 1 1 1 H13 H 1 4.275 ? ? 1 ? ? ? H13 ? bmse000588 1 9 1 1 1 H14 H 1 2.318 ? ? 4 ? ? ? H14 ? bmse000588 1 10 1 1 1 H15 H 1 2.235 ? ? 4 ? ? ? H15 ? bmse000588 1 11 1 1 1 H16 H 1 2.127 ? ? 4 ? ? ? H16 ? bmse000588 1 12 1 1 1 H17 H 1 1.954 ? ? 4 ? ? ? H17 ? bmse000588 1 13 1 1 1 H18 H 1 3.574 ? ? 1 ? ? ? H18 ? bmse000588 1 14 1 1 1 H19 H 1 3.574 ? ? 1 ? ? ? H19 ? bmse000588 1 15 1 1 1 H20 H 1 3.937 ? ? 1 ? ? ? H20 ? bmse000588 1 16 1 1 1 H21 H 1 3.883 ? ? 1 ? ? ? H21 ? bmse000588 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 1 bmse000588 1 2 2 bmse000588 1 3 3 bmse000588 1 4 4 bmse000588 1 5 5 bmse000588 1 6 6 bmse000588 1 7 7 bmse000588 1 8 9 bmse000588 1 8 10 bmse000588 1 8 11 bmse000588 1 8 12 bmse000588 1 9 15 bmse000588 1 9 16 bmse000588 1 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 bmse000588 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 7002.80112044818 ? ? bmse000588 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 2 $software_2 ? ? bmse000588 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 1 2 ? ? bmse000588 1 3 ? ? bmse000588 1 4 ? ? bmse000588 1 5 ? ? bmse000588 1 6 ? ? bmse000588 1 7 ? ? bmse000588 1 8 ? ? bmse000588 1 9 ? ? bmse000588 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000588 1 2 1.6 ? integration bmse000588 1 3 0.6 ? integration bmse000588 1 4 3.2 ? integration bmse000588 1 5 0.5 ? integration bmse000588 1 6 0.9 ? integration bmse000588 1 7 0.5 ? integration bmse000588 1 8 3 0.5 integration bmse000588 1 9 0.5 ? integration bmse000588 1 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 4.275 ? ? ? m bmse000588 1 2 1 3.937 ? ? ? s bmse000588 1 3 1 3.883 ? ? ? d bmse000588 1 4 1 3.574 ? ? ? m bmse000588 1 5 1 2.318 ? ? ? m bmse000588 1 6 1 2.235 ? ? ? m bmse000588 1 7 1 2.127 ? ? ? m bmse000588 1 8 1 1.954 ? ? ? m bmse000588 1 9 1 1.847 ? ? ? m bmse000588 1 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 ? ? 4.275 ? ? ? 1 1 1 1 H13 ? bmse000588 1 2 1 ? ? 3.937 ? ? ? 1 1 1 1 H20 ? bmse000588 1 2 1 ? ? 3.937 ? ? ? 1 1 1 1 H21 ? bmse000588 1 3 1 ? ? 3.883 ? ? ? 1 1 1 1 H20 ? bmse000588 1 3 1 ? ? 3.883 ? ? ? 1 1 1 1 H21 ? bmse000588 1 4 1 ? ? 3.574 ? ? ? 1 1 1 1 H18 ? bmse000588 1 4 1 ? ? 3.574 ? ? ? 1 1 1 1 H19 ? bmse000588 1 5 1 ? ? 2.318 ? ? ? 1 1 1 1 H14 ? bmse000588 1 5 1 ? ? 2.318 ? ? ? 1 1 1 1 H15 ? bmse000588 1 5 1 ? ? 2.318 ? ? ? 1 1 1 1 H16 ? bmse000588 1 5 1 ? ? 2.318 ? ? ? 1 1 1 1 H17 ? bmse000588 1 6 1 ? ? 2.235 ? ? ? 1 1 1 1 H14 ? bmse000588 1 6 1 ? ? 2.235 ? ? ? 1 1 1 1 H15 ? bmse000588 1 6 1 ? ? 2.235 ? ? ? 1 1 1 1 H16 ? bmse000588 1 6 1 ? ? 2.235 ? ? ? 1 1 1 1 H17 ? bmse000588 1 7 1 ? ? 2.127 ? ? ? 1 1 1 1 H14 ? bmse000588 1 7 1 ? ? 2.127 ? ? ? 1 1 1 1 H15 ? bmse000588 1 7 1 ? ? 2.127 ? ? ? 1 1 1 1 H16 ? bmse000588 1 7 1 ? ? 2.127 ? ? ? 1 1 1 1 H17 ? bmse000588 1 8 1 ? ? 1.954 ? ? ? 1 1 1 1 H14 ? bmse000588 1 8 1 ? ? 1.954 ? ? ? 1 1 1 1 H15 ? bmse000588 1 8 1 ? ? 1.954 ? ? ? 1 1 1 1 H16 ? bmse000588 1 8 1 ? ? 1.954 ? ? ? 1 1 1 1 H17 ? bmse000588 1 9 1 ? ? 1.847 ? ? ? 1 1 1 1 H14 ? bmse000588 1 9 1 ? ? 1.847 ? ? ? 1 1 1 1 H15 ? bmse000588 1 9 1 ? ? 1.847 ? ? ? 1 1 1 1 H16 ? bmse000588 1 9 1 ? ? 1.847 ? ? ? 1 1 1 1 H17 ? bmse000588 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 ? ? bmse000588 1 2 ? ? bmse000588 1 3 ? ? bmse000588 1 4 ? ? bmse000588 1 5 ? ? bmse000588 1 6 ? ? bmse000588 1 7 ? ? bmse000588 1 8 ? ? bmse000588 1 9 ? ? bmse000588 1 10 ? ? bmse000588 1 11 ? ? bmse000588 1 12 ? ? bmse000588 1 13 ? ? bmse000588 1 14 ? ? bmse000588 1 15 ? ? bmse000588 1 16 ? ? bmse000588 1 17 ? ? bmse000588 1 18 ? ? bmse000588 1 19 ? ? bmse000588 1 20 ? ? bmse000588 1 21 ? ? bmse000588 1 22 ? ? bmse000588 1 23 ? ? bmse000588 1 24 ? ? bmse000588 1 25 ? ? bmse000588 1 26 ? ? bmse000588 1 27 ? ? bmse000588 1 28 ? ? bmse000588 1 29 ? ? bmse000588 1 30 ? ? bmse000588 1 31 ? ? bmse000588 1 32 ? ? bmse000588 1 33 ? ? bmse000588 1 34 ? ? bmse000588 1 35 ? ? bmse000588 1 36 ? ? bmse000588 1 37 ? ? bmse000588 1 38 ? ? bmse000588 1 39 ? ? bmse000588 1 40 ? ? bmse000588 1 41 ? ? bmse000588 1 42 ? ? bmse000588 1 43 ? ? bmse000588 1 44 ? ? bmse000588 1 45 ? ? bmse000588 1 46 ? ? bmse000588 1 47 ? ? bmse000588 1 48 ? ? bmse000588 1 49 ? ? bmse000588 1 50 ? ? bmse000588 1 51 ? ? bmse000588 1 52 ? ? bmse000588 1 53 ? ? bmse000588 1 54 ? ? bmse000588 1 55 ? ? bmse000588 1 56 ? ? bmse000588 1 57 ? ? bmse000588 1 58 ? ? bmse000588 1 59 ? ? bmse000588 1 60 ? ? bmse000588 1 61 ? ? bmse000588 1 62 ? ? bmse000588 1 63 ? ? bmse000588 1 64 ? ? bmse000588 1 65 ? ? bmse000588 1 66 ? ? bmse000588 1 67 ? ? bmse000588 1 68 ? ? bmse000588 1 69 ? ? bmse000588 1 70 ? ? bmse000588 1 71 ? ? bmse000588 1 72 ? ? bmse000588 1 73 ? ? bmse000588 1 74 ? ? bmse000588 1 75 ? ? bmse000588 1 76 ? ? bmse000588 1 77 ? ? bmse000588 1 78 ? ? bmse000588 1 79 ? ? bmse000588 1 80 ? ? bmse000588 1 81 ? ? bmse000588 1 82 ? ? bmse000588 1 83 ? ? bmse000588 1 84 ? ? bmse000588 1 85 ? ? bmse000588 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 1.17 ? Height bmse000588 1 2 1.25 ? Height bmse000588 1 3 1.26 ? Height bmse000588 1 4 1.11 ? Height bmse000588 1 5 1.04 ? Height bmse000588 1 6 1.08 ? Height bmse000588 1 7 1.06 ? Height bmse000588 1 8 1.02 ? Height bmse000588 1 9 15.00 ? Height bmse000588 1 10 2.00 ? Height bmse000588 1 11 2.46 ? Height bmse000588 1 12 2.12 ? Height bmse000588 1 13 1.93 ? Height bmse000588 1 14 1.08 ? Height bmse000588 1 15 1.04 ? Height bmse000588 1 16 1.06 ? Height bmse000588 1 17 1.63 ? Height bmse000588 1 18 1.52 ? Height bmse000588 1 19 2.90 ? Height bmse000588 1 20 2.90 ? Height bmse000588 1 21 1.19 ? Height bmse000588 1 22 3.12 ? Height bmse000588 1 23 1.53 ? Height bmse000588 1 24 1.67 ? Height bmse000588 1 25 1.50 ? Height bmse000588 1 26 0.26 ? Height bmse000588 1 27 0.38 ? Height bmse000588 1 28 0.42 ? Height bmse000588 1 29 0.44 ? Height bmse000588 1 30 0.49 ? Height bmse000588 1 31 0.49 ? Height bmse000588 1 32 0.52 ? Height bmse000588 1 33 0.77 ? Height bmse000588 1 34 0.57 ? Height bmse000588 1 35 0.57 ? Height bmse000588 1 36 0.46 ? Height bmse000588 1 37 0.54 ? Height bmse000588 1 38 0.58 ? Height bmse000588 1 39 0.53 ? Height bmse000588 1 40 0.44 ? Height bmse000588 1 41 0.32 ? Height bmse000588 1 42 0.84 ? Height bmse000588 1 43 0.76 ? Height bmse000588 1 44 0.77 ? Height bmse000588 1 45 1.24 ? Height bmse000588 1 46 1.16 ? Height bmse000588 1 47 0.89 ? Height bmse000588 1 48 1.05 ? Height bmse000588 1 49 0.63 ? Height bmse000588 1 50 0.34 ? Height bmse000588 1 51 0.62 ? Height bmse000588 1 52 0.73 ? Height bmse000588 1 53 0.74 ? Height bmse000588 1 54 0.63 ? Height bmse000588 1 55 0.56 ? Height bmse000588 1 56 0.60 ? Height bmse000588 1 57 0.55 ? Height bmse000588 1 58 0.34 ? Height bmse000588 1 59 0.59 ? Height bmse000588 1 60 0.68 ? Height bmse000588 1 61 2.49 ? Height bmse000588 1 62 3.91 ? Height bmse000588 1 63 4.31 ? Height bmse000588 1 64 3.43 ? Height bmse000588 1 65 1.25 ? Height bmse000588 1 66 1.52 ? Height bmse000588 1 67 1.66 ? Height bmse000588 1 68 1.32 ? Height bmse000588 1 69 1.46 ? Height bmse000588 1 70 0.93 ? Height bmse000588 1 71 1.02 ? Height bmse000588 1 72 0.65 ? Height bmse000588 1 73 0.51 ? Height bmse000588 1 74 0.39 ? Height bmse000588 1 75 0.53 ? Height bmse000588 1 76 0.57 ? Height bmse000588 1 77 0.58 ? Height bmse000588 1 78 0.65 ? Height bmse000588 1 79 0.47 ? Height bmse000588 1 80 0.53 ? Height bmse000588 1 81 0.53 ? Height bmse000588 1 82 0.35 ? Height bmse000588 1 83 0.28 ? Height bmse000588 1 84 0.22 ? Height bmse000588 1 85 0.27 ? Height bmse000588 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 4.3049 ? bmse000588 1 2 1 4.2959 ? bmse000588 1 3 1 4.2866 ? bmse000588 1 4 1 4.2789 ? bmse000588 1 5 1 4.2688 ? bmse000588 1 6 1 4.2626 ? bmse000588 1 7 1 4.2513 ? bmse000588 1 8 1 4.2452 ? bmse000588 1 9 1 3.9360 ? bmse000588 1 10 1 3.8997 ? bmse000588 1 11 1 3.8672 ? bmse000588 1 12 1 3.6417 ? bmse000588 1 13 1 3.6087 ? bmse000588 1 14 1 3.5986 ? bmse000588 1 15 1 3.5898 ? bmse000588 1 16 1 3.5823 ? bmse000588 1 17 1 3.5751 ? bmse000588 1 18 1 3.5679 ? bmse000588 1 19 1 3.5559 ? bmse000588 1 20 1 3.5413 ? bmse000588 1 21 1 3.5328 ? bmse000588 1 22 1 3.5253 ? bmse000588 1 23 1 3.5193 ? bmse000588 1 24 1 3.5115 ? bmse000588 1 25 1 3.5052 ? bmse000588 1 26 1 2.3574 ? bmse000588 1 27 1 2.3431 ? bmse000588 1 28 1 2.3396 ? bmse000588 1 29 1 2.3367 ? bmse000588 1 30 1 2.3316 ? bmse000588 1 31 1 2.3257 ? bmse000588 1 32 1 2.3223 ? bmse000588 1 33 1 2.3183 ? bmse000588 1 34 1 2.3143 ? bmse000588 1 35 1 2.3110 ? bmse000588 1 36 1 2.3049 ? bmse000588 1 37 1 2.3000 ? bmse000588 1 38 1 2.2969 ? bmse000588 1 39 1 2.2935 ? bmse000588 1 40 1 2.2794 ? bmse000588 1 41 1 2.2722 ? bmse000588 1 42 1 2.2596 ? bmse000588 1 43 1 2.2563 ? bmse000588 1 44 1 2.2501 ? bmse000588 1 45 1 2.2425 ? bmse000588 1 46 1 2.2341 ? bmse000588 1 47 1 2.2265 ? bmse000588 1 48 1 2.2174 ? bmse000588 1 49 1 2.2030 ? bmse000588 1 50 1 2.1512 ? bmse000588 1 51 1 2.1441 ? bmse000588 1 52 1 2.1376 ? bmse000588 1 53 1 2.1310 ? bmse000588 1 54 1 2.1245 ? bmse000588 1 55 1 2.1187 ? bmse000588 1 56 1 2.1120 ? bmse000588 1 57 1 2.1054 ? bmse000588 1 58 1 2.0983 ? bmse000588 1 59 1 2.0144 ? bmse000588 1 60 1 2.0109 ? bmse000588 1 61 1 2.0005 ? bmse000588 1 62 1 1.9866 ? bmse000588 1 63 1 1.9731 ? bmse000588 1 64 1 1.9624 ? bmse000588 1 65 1 1.9534 ? bmse000588 1 66 1 1.9476 ? bmse000588 1 67 1 1.9378 ? bmse000588 1 68 1 1.9274 ? bmse000588 1 69 1 1.9244 ? bmse000588 1 70 1 1.9175 ? bmse000588 1 71 1 1.9100 ? bmse000588 1 72 1 1.9025 ? bmse000588 1 73 1 1.8957 ? bmse000588 1 74 1 1.8867 ? bmse000588 1 75 1 1.8690 ? bmse000588 1 76 1 1.8552 ? bmse000588 1 77 1 1.8516 ? bmse000588 1 78 1 1.8480 ? bmse000588 1 79 1 1.8389 ? bmse000588 1 80 1 1.8345 ? bmse000588 1 81 1 1.8309 ? bmse000588 1 82 1 1.8230 ? bmse000588 1 83 1 1.8179 ? bmse000588 1 84 1 1.8133 ? bmse000588 1 85 1 1.8093 ? bmse000588 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000588 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 30303.0303030303 ? ? bmse000588 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 2 $software_2 ? ? bmse000588 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 2 2 ? ? bmse000588 2 3 ? ? bmse000588 2 4 ? ? bmse000588 2 5 ? ? bmse000588 2 6 ? ? bmse000588 2 7 ? ? bmse000588 2 8 ? ? bmse000588 2 9 ? ? bmse000588 2 10 ? ? bmse000588 2 11 ? ? bmse000588 2 12 ? ? bmse000588 2 13 ? ? bmse000588 2 14 ? ? bmse000588 2 15 ? ? bmse000588 2 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 1 182.233 ? ? ? ? bmse000588 2 2 1 182.140 ? ? ? ? bmse000588 2 3 1 181.378 ? ? ? ? bmse000588 2 4 1 168.516 ? ? ? ? bmse000588 2 5 1 167.855 ? ? ? ? bmse000588 2 6 1 64.671 ? ? ? ? bmse000588 2 7 1 64.326 ? ? ? ? bmse000588 2 8 1 49.973 ? ? ? ? bmse000588 2 9 1 49.370 ? ? ? ? bmse000588 2 10 1 43.117 ? ? ? ? bmse000588 2 11 1 42.865 ? ? ? ? bmse000588 2 12 1 34.282 ? ? ? ? bmse000588 2 13 1 32.270 ? ? ? ? bmse000588 2 14 1 26.938 ? ? ? ? bmse000588 2 15 1 24.995 ? ? ? ? bmse000588 2 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 ? ? 182.233 ? ? ? 1 1 1 1 C11 ? bmse000588 2 2 1 ? ? 182.140 ? ? ? 1 1 1 1 C11 ? bmse000588 2 3 1 ? ? 181.378 ? ? ? 1 1 1 1 C11 ? bmse000588 2 4 1 ? ? 168.516 ? ? ? 1 1 1 1 C10 ? bmse000588 2 5 1 ? ? 167.855 ? ? ? 1 1 1 1 C10 ? bmse000588 2 6 1 ? ? 64.671 ? ? ? 1 1 1 1 C6 ? bmse000588 2 7 1 ? ? 64.326 ? ? ? 1 1 1 1 C6 ? bmse000588 2 8 1 ? ? 49.973 ? ? ? 1 1 1 1 C9 ? bmse000588 2 9 1 ? ? 49.370 ? ? ? 1 1 1 1 C9 ? bmse000588 2 10 1 ? ? 43.117 ? ? ? 1 1 1 1 C12 ? bmse000588 2 11 1 ? ? 42.865 ? ? ? 1 1 1 1 C12 ? bmse000588 2 12 1 ? ? 34.282 ? ? ? 1 1 1 1 C7 ? bmse000588 2 13 1 ? ? 32.270 ? ? ? 1 1 1 1 C7 ? bmse000588 2 14 1 ? ? 26.938 ? ? ? 1 1 1 1 C8 ? bmse000588 2 15 1 ? ? 24.995 ? ? ? 1 1 1 1 C8 ? bmse000588 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 ? ? bmse000588 2 2 ? ? bmse000588 2 3 ? ? bmse000588 2 4 ? ? bmse000588 2 5 ? ? bmse000588 2 6 ? ? bmse000588 2 7 ? ? bmse000588 2 8 ? ? bmse000588 2 9 ? ? bmse000588 2 10 ? ? bmse000588 2 11 ? ? bmse000588 2 12 ? ? bmse000588 2 13 ? ? bmse000588 2 14 ? ? bmse000588 2 15 ? ? bmse000588 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 0.59 ? Height bmse000588 2 2 3.90 ? Height bmse000588 2 3 2.65 ? Height bmse000588 2 4 2.93 ? Height bmse000588 2 5 5.01 ? Height bmse000588 2 6 13.54 ? Height bmse000588 2 7 8.22 ? Height bmse000588 2 8 7.49 ? Height bmse000588 2 9 12.34 ? Height bmse000588 2 10 12.79 ? Height bmse000588 2 11 7.09 ? Height bmse000588 2 12 8.22 ? Height bmse000588 2 13 14.28 ? Height bmse000588 2 14 15.00 ? Height bmse000588 2 15 8.80 ? Height bmse000588 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 1 182.2326 ? bmse000588 2 2 1 182.1398 ? bmse000588 2 3 1 181.3783 ? bmse000588 2 4 1 168.5163 ? bmse000588 2 5 1 167.8552 ? bmse000588 2 6 1 64.6708 ? bmse000588 2 7 1 64.3259 ? bmse000588 2 8 1 49.9725 ? bmse000588 2 9 1 49.3704 ? bmse000588 2 10 1 43.1170 ? bmse000588 2 11 1 42.8654 ? bmse000588 2 12 1 34.2815 ? bmse000588 2 13 1 32.2697 ? bmse000588 2 14 1 26.9383 ? bmse000588 2 15 1 24.9948 ? bmse000588 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000588 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 28943.5600578871 ? ? bmse000588 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 2 $software_2 ? ? bmse000588 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 3 2 ? ? bmse000588 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 64.660 ? ? ? ? bmse000588 3 2 1 64.313 ? ? ? ? bmse000588 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 ? ? 64.660 ? ? ? 1 1 1 1 C6 ? bmse000588 3 2 1 ? ? 64.313 ? ? ? 1 1 1 1 C6 ? bmse000588 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000588 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _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" ? 28943.5600578871 ? ? bmse000588 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 2 $software_2 ? ? bmse000588 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 4 2 ? ? bmse000588 4 3 ? ? bmse000588 4 4 ? ? bmse000588 4 5 ? ? bmse000588 4 6 ? ? bmse000588 4 7 ? ? bmse000588 4 8 ? ? bmse000588 4 9 ? ? bmse000588 4 10 ? ? bmse000588 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 64.648 ? positive ? ? bmse000588 4 2 1 64.310 ? positive ? ? bmse000588 4 3 1 49.911 ? negative ? ? bmse000588 4 4 1 49.358 ? negative ? ? bmse000588 4 5 1 43.055 ? negative ? ? bmse000588 4 6 1 42.833 ? negative ? ? bmse000588 4 7 1 34.225 ? negative ? ? bmse000588 4 8 1 32.261 ? negative ? ? bmse000588 4 9 1 26.925 ? negative ? ? bmse000588 4 10 1 24.950 ? negative ? ? bmse000588 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 ? ? 64.648 ? ? ? 1 1 1 1 C6 ? bmse000588 4 2 1 ? ? 64.310 ? ? ? 1 1 1 1 C6 ? bmse000588 4 3 1 ? ? 49.911 ? ? ? 1 1 1 1 C9 ? bmse000588 4 4 1 ? ? 49.358 ? ? ? 1 1 1 1 C9 ? bmse000588 4 5 1 ? ? 43.055 ? ? ? 1 1 1 1 C12 ? bmse000588 4 6 1 ? ? 42.833 ? ? ? 1 1 1 1 C12 ? bmse000588 4 7 1 ? ? 34.225 ? ? ? 1 1 1 1 C7 ? bmse000588 4 8 1 ? ? 32.261 ? ? ? 1 1 1 1 C7 ? bmse000588 4 9 1 ? ? 26.925 ? ? ? 1 1 1 1 C8 ? bmse000588 4 10 1 ? ? 24.950 ? ? ? 1 1 1 1 C8 ? bmse000588 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000588 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _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" ? 6510.41666666667 ? ? bmse000588 5 2 C 13 "Full C" ? 28901.7341040462 ? ? bmse000588 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 ? ? bmse000588 5 3 $software_3 ? ? bmse000588 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 5 2 ? ? bmse000588 5 3 ? ? bmse000588 5 4 ? ? bmse000588 5 5 ? ? bmse000588 5 6 ? ? bmse000588 5 7 ? ? bmse000588 5 8 ? ? bmse000588 5 9 ? ? bmse000588 5 10 ? ? bmse000588 5 11 ? ? bmse000588 5 12 ? ? bmse000588 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 4.310 ? ? ? 1JCH bmse000588 5 1 2 64.065 ? ? ? 1JCH bmse000588 5 2 1 3.566 ? ? ? 1JCH bmse000588 5 2 2 49.112 ? ? ? 1JCH bmse000588 5 3 1 3.946 ? ? ? 1JCH bmse000588 5 3 2 42.925 ? ? ? 1JCH bmse000588 5 4 1 3.655 ? ? ? 1JCH bmse000588 5 4 2 42.344 ? ? ? 1JCH bmse000588 5 5 1 2.345 ? ? ? 1JCH bmse000588 5 5 2 33.902 ? ? ? 1JCH bmse000588 5 6 1 2.143 ? ? ? 1JCH bmse000588 5 6 2 33.902 ? ? ? 1JCH bmse000588 5 7 1 2.227 ? ? ? 1JCH bmse000588 5 7 2 31.710 ? ? ? 1JCH bmse000588 5 8 1 1.936 ? ? ? 1JCH bmse000588 5 8 2 31.581 ? ? ? 1JCH bmse000588 5 9 1 2.255 ? ? ? 1JCH bmse000588 5 9 2 26.768 ? ? ? 1JCH bmse000588 5 10 1 1.997 ? ? ? 1JCH bmse000588 5 10 2 26.453 ? ? ? 1JCH bmse000588 5 11 1 1.937 ? ? ? 1JCH bmse000588 5 11 2 24.567 ? ? ? 1JCH bmse000588 5 12 1 1.856 ? ? ? 1JCH bmse000588 5 12 2 24.567 ? ? ? 1JCH bmse000588 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 ? ? 4.310 ? ? ? 1 1 1 1 H13 ? bmse000588 5 1 2 ? ? 64.065 ? ? ? 1 1 1 1 C6 ? bmse000588 5 2 1 ? ? 3.566 ? ? ? 1 1 1 1 H18 ? bmse000588 5 2 1 ? ? 3.566 ? ? ? 1 1 1 1 H19 ? bmse000588 5 2 2 ? ? 49.112 ? ? ? 1 1 1 1 C9 ? bmse000588 5 3 1 ? ? 3.946 ? ? ? 1 1 1 1 H20 ? bmse000588 5 3 1 ? ? 3.946 ? ? ? 1 1 1 1 H21 ? bmse000588 5 3 2 ? ? 42.925 ? ? ? 1 1 1 1 C12 ? bmse000588 5 4 1 ? ? 3.655 ? ? ? 1 1 1 1 H20 ? bmse000588 5 4 1 ? ? 3.655 ? ? ? 1 1 1 1 H21 ? bmse000588 5 4 2 ? ? 42.344 ? ? ? 1 1 1 1 C12 ? bmse000588 5 5 1 ? ? 2.345 ? ? ? 1 1 1 1 H14 ? bmse000588 5 5 1 ? ? 2.345 ? ? ? 1 1 1 1 H15 ? bmse000588 5 5 2 ? ? 33.902 ? ? ? 1 1 1 1 C7 ? bmse000588 5 6 1 ? ? 2.143 ? ? ? 1 1 1 1 H14 ? bmse000588 5 6 1 ? ? 2.143 ? ? ? 1 1 1 1 H15 ? bmse000588 5 6 2 ? ? 33.902 ? ? ? 1 1 1 1 C7 ? bmse000588 5 7 1 ? ? 2.227 ? ? ? 1 1 1 1 H14 ? bmse000588 5 7 1 ? ? 2.227 ? ? ? 1 1 1 1 H15 ? bmse000588 5 7 2 ? ? 31.710 ? ? ? 1 1 1 1 C7 ? bmse000588 5 8 1 ? ? 1.936 ? ? ? 1 1 1 1 H14 ? bmse000588 5 8 1 ? ? 1.936 ? ? ? 1 1 1 1 H15 ? bmse000588 5 8 2 ? ? 31.581 ? ? ? 1 1 1 1 C7 ? bmse000588 5 9 1 ? ? 2.255 ? ? ? 1 1 1 1 H16 ? bmse000588 5 9 1 ? ? 2.255 ? ? ? 1 1 1 1 H17 ? bmse000588 5 9 2 ? ? 26.768 ? ? ? 1 1 1 1 C8 ? bmse000588 5 10 1 ? ? 1.997 ? ? ? 1 1 1 1 H16 ? bmse000588 5 10 1 ? ? 1.997 ? ? ? 1 1 1 1 H17 ? bmse000588 5 10 2 ? ? 26.453 ? ? ? 1 1 1 1 C8 ? bmse000588 5 11 1 ? ? 1.937 ? ? ? 1 1 1 1 H16 ? bmse000588 5 11 1 ? ? 1.937 ? ? ? 1 1 1 1 H17 ? bmse000588 5 11 2 ? ? 24.567 ? ? ? 1 1 1 1 C8 ? bmse000588 5 12 1 ? ? 1.856 ? ? ? 1 1 1 1 H16 ? bmse000588 5 12 1 ? ? 1.856 ? ? ? 1 1 1 1 H17 ? bmse000588 5 12 2 ? ? 24.567 ? ? ? 1 1 1 1 C8 ? bmse000588 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000588 _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 '2D [1H,13C]-HMBC' _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" ? 6009.61538461538 ? ? bmse000588 6 2 C 13 "Full C" ? 27662.5172890733 ? ? bmse000588 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 ? ? bmse000588 6 3 $software_3 ? ? bmse000588 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000588 6 2 ? ? bmse000588 6 3 ? ? bmse000588 6 4 ? ? bmse000588 6 5 ? ? bmse000588 6 6 ? ? bmse000588 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 4.290 ? ? ? LR bmse000588 6 1 2 181.850 ? ? ? LR bmse000588 6 2 1 1.940 ? ? ? LR bmse000588 6 2 2 181.780 ? ? ? LR bmse000588 6 3 1 3.930 ? ? ? LR bmse000588 6 3 2 167.700 ? ? ? LR bmse000588 6 4 1 3.880 ? ? ? LR bmse000588 6 4 2 168.030 ? ? ? LR bmse000588 6 5 1 3.640 ? ? ? LR bmse000588 6 5 2 168.180 ? ? ? LR bmse000588 6 6 1 3.600 ? ? ? LR bmse000588 6 6 2 168.200 ? ? ? LR bmse000588 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 ? ? 4.290 ? ? ? 1 1 1 1 H13 ? bmse000588 6 1 2 ? ? 181.850 ? ? ? 1 1 1 1 C11 ? bmse000588 6 2 1 ? ? 1.940 ? ? ? 1 1 1 1 H14 ? bmse000588 6 2 1 ? ? 1.940 ? ? ? 1 1 1 1 H15 ? bmse000588 6 2 2 ? ? 181.780 ? ? ? 1 1 1 1 C11 ? bmse000588 6 3 1 ? ? 3.930 ? ? ? 1 1 1 1 H20 ? bmse000588 6 3 1 ? ? 3.930 ? ? ? 1 1 1 1 H21 ? bmse000588 6 3 2 ? ? 167.700 ? ? ? 1 1 1 1 C10 ? bmse000588 6 4 1 ? ? 3.880 ? ? ? 1 1 1 1 H20 ? bmse000588 6 4 1 ? ? 3.880 ? ? ? 1 1 1 1 H21 ? bmse000588 6 4 2 ? ? 168.030 ? ? ? 1 1 1 1 C10 ? bmse000588 6 5 1 ? ? 3.640 ? ? ? 1 1 1 1 H18 ? bmse000588 6 5 1 ? ? 3.640 ? ? ? 1 1 1 1 H19 ? bmse000588 6 5 2 ? ? 168.180 ? ? ? 1 1 1 1 C10 ? bmse000588 6 6 1 ? ? 3.600 ? ? ? 1 1 1 1 H18 ? bmse000588 6 6 1 ? ? 3.600 ? ? ? 1 1 1 1 H19 ? bmse000588 6 6 2 ? ? 168.200 ? ? ? 1 1 1 1 C10 ? bmse000588 6 stop_ save_