data_bmse000041 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000041 _Entry.Title L_isoleucine _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_isoleucine 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. ? ? bmse000041 2 Mark Anderson M. E. ? bmse000041 3 John Markley J. L. ? bmse000041 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 bmse000041 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000041 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000041 "1H chemical shifts" 12 bmse000041 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" bmse000041 2 2007-01-12 2007-01-12 update Author "Assignments provided by Brendan Hodis of MMC" bmse000041 3 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000041 4 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000041 5 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000041 6 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000041 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000041 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000041 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000041 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000041 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000041 12 2010-11-30 2010-11-30 update BMRB "Added 3 PDB IDs to Chem_comp_db_link" bmse000041 13 2011-01-28 2011-01-28 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000041 14 2011-01-28 2011-01-28 update BMRB "Replaced spectral data with new data and images" bmse000041 15 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000041 16 2011-03-28 2011-03-28 update BMRB "Reprocessed assignments for new data" bmse000041 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000041 18 2011-07-07 2011-07-07 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000041 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000041 20 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from L-isoleucine for database consistency" bmse000041 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000041 22 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000041 23 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000041 24 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000041 25 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000041 26 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000041 27 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164889 to database loop" bmse000041 28 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000041 29 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000041 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000041 _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. ? bmse000041 1 2 T. Barrett T. ? ? bmse000041 1 3 D. Benson D. A. ? bmse000041 1 4 S. Bryant S. H. ? bmse000041 1 5 K. Canese K. ? ? bmse000041 1 6 V. Chetvenin V. ? ? bmse000041 1 7 D. Church D. M. ? bmse000041 1 8 M. DiCuccio M. ? ? bmse000041 1 9 R. Edgar R. ? ? bmse000041 1 10 S. Federhen S. ? ? bmse000041 1 11 L. Geer L. Y. ? bmse000041 1 12 W. Helmberg W. ? ? bmse000041 1 13 Y. Kapustin Y. ? ? bmse000041 1 14 D. Kenton D. L. ? bmse000041 1 15 O. Khovayko O. ? ? bmse000041 1 16 D. Lipman D. J. ? bmse000041 1 17 T. Madden T. L. ? bmse000041 1 18 D. Maglott D. R. ? bmse000041 1 19 J. Ostell J. ? ? bmse000041 1 20 K. Pruitt K. D. ? bmse000041 1 21 G. Schuler G. D. ? bmse000041 1 22 L. Schriml L. M. ? bmse000041 1 23 E. Sequeira E. ? ? bmse000041 1 24 S. Sherry S. T. ? bmse000041 1 25 K. Sirotkin K. ? ? bmse000041 1 26 A. Souvorov A. ? ? bmse000041 1 27 G. Starchenko G. ? ? bmse000041 1 28 T. Suzek T. O. ? bmse000041 1 29 R. Tatusov R. ? ? bmse000041 1 30 T. Tatusova T. A. ? bmse000041 1 31 L. Bagner L. ? ? bmse000041 1 32 E. Yaschenko E. ? ? bmse000041 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000041 _Assembly.ID 1 _Assembly.Name L-Isoleucine _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_isoleucine 1 $L_isoleucine yes native no no . . . bmse000041 1 stop_ save_ save_L_isoleucine _Entity.Sf_category entity _Entity.Sf_framecode L_isoleucine _Entity.Entry_ID bmse000041 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name L-isoleucine _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 bmse000041 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 bmse000041 _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_isoleucine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000041 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 bmse000041 _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_isoleucine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000041 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000041 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Isoleucine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.1729200000 _Chem_comp.Formula_mono_iso_wt_nat 131.094628667 _Chem_comp.Formula_mono_iso_wt_13C 137.114757693 _Chem_comp.Formula_mono_iso_wt_15N 132.09166356 _Chem_comp.Formula_mono_iso_wt_13C_15N 138.1117925867 _Chem_comp.Image_file_name standards/L_isoleucine/lit/3697.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_isoleucine/lit/3697.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 Isoleucine synonym bmse000041 1 "Isoleucina [Spanish]" synonym bmse000041 1 "Acetic acid, amino-sec-butyl-" synonym bmse000041 1 "2-Amino-3-methylpentanoic acid" synonym bmse000041 1 "(S-(R*,R*))-2-Amino-3-methylpentanoic acid" synonym bmse000041 1 "(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid" synonym bmse000041 1 "Isoleucinum [Latin]" synonym bmse000041 1 "Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-" synonym bmse000041 1 erythro-L-Isoleucine synonym bmse000041 1 2S,3S-Isoleucine synonym bmse000041 1 "(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid" synonym bmse000041 1 "2-Amino-3-methylpentanoic acid, (S-(R*,R*))-" synonym bmse000041 1 "(2S,3S)-alpha-Amino-beta-merthylvaleric acid" synonym bmse000041 1 (S,S)-Isoleucine synonym bmse000041 1 L-Isoleucine synonym bmse000041 1 "alpha-Amino-beta-methylvaleric acid" synonym bmse000041 1 (S)-Isoleucine synonym bmse000041 1 "L-Norvaline, 3-methyl-, erythro-" synonym bmse000041 1 "ISOLEUCINE, L-" synonym bmse000041 1 "Valeric acid, 2-amino-3-methyl-" synonym bmse000041 1 "Acetic acid, amino(1-methylpropyl)-, (R*,R*)-" synonym bmse000041 1 "Pentanoic acid, 2-amino-3-methyl-" synonym bmse000041 1 "(2S,3S)-2-Amino-3-methylpentanoic acid" synonym bmse000041 1 "2-Amino-3-methylvaleric acid" synonym bmse000041 1 "Norvaline, 3-methyl-" synonym bmse000041 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "(2S,3S)-2-amino-3-methyl-pentanoic acid" IUPAC bmse000041 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC[C@H](C)[C@@H](C(=O)O)N bmse000041 1 canonical CCC(C)C(C(=O)O)N bmse000041 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 C1 C ? ? ? ? 6.0010 -0.0950 bmse000041 1 C2 C ? ? ? ? 5.1350 0.4050 bmse000041 1 C3 C ? ? ? ? 4.2690 -0.0950 bmse000041 1 C4 C ? ? ? ? 3.4030 0.4050 bmse000041 1 O5 O ? ? ? ? 3.4030 1.4050 bmse000041 1 C6 C ? ? ? ? 6.8671 0.4050 bmse000041 1 C7 C ? ? ? ? 5.1350 1.4050 bmse000041 1 N8 N ? ? ? ? 4.2690 -1.0950 bmse000041 1 O9 O ? ? ? ? 2.5369 -0.0950 bmse000041 1 H10 H ? ? ? ? 5.6025 -0.5699 bmse000041 1 H11 H ? ? ? ? 6.3996 -0.5699 bmse000041 1 H12 H ? ? ? ? 5.6719 0.7150 bmse000041 1 H13 H ? ? ? ? 4.8059 -0.4050 bmse000041 1 H14 H ? ? ? ? 7.1771 -0.1319 bmse000041 1 H15 H ? ? ? ? 7.4040 0.7150 bmse000041 1 H16 H ? ? ? ? 6.5571 0.9419 bmse000041 1 H17 H ? ? ? ? 5.7550 1.4050 bmse000041 1 H18 H ? ? ? ? 5.1350 2.0250 bmse000041 1 H19 H ? ? ? ? 4.5150 1.4050 bmse000041 1 H20 H ? ? ? ? 3.7321 -1.4050 bmse000041 1 H21 H ? ? ? ? 4.8059 -1.4050 bmse000041 1 H22 H ? ? ? ? 2.0000 0.2150 bmse000041 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000041 1 C2 C2 BMRB bmse000041 1 C3 C3 BMRB bmse000041 1 C4 C4 BMRB bmse000041 1 O5 O5 BMRB bmse000041 1 C6 C6 BMRB bmse000041 1 C7 C7 BMRB bmse000041 1 N8 N8 BMRB bmse000041 1 O9 O9 BMRB bmse000041 1 H10 H10 BMRB bmse000041 1 H11 H11 BMRB bmse000041 1 H12 H12 BMRB bmse000041 1 H13 H13 BMRB bmse000041 1 H14 H14 BMRB bmse000041 1 H15 H15 BMRB bmse000041 1 H16 H16 BMRB bmse000041 1 H17 H17 BMRB bmse000041 1 H18 H18 BMRB bmse000041 1 H19 H19 BMRB bmse000041 1 H20 H20 BMRB bmse000041 1 H21 H21 BMRB bmse000041 1 H22 H22 BMRB bmse000041 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 C1 C2 ? bmse000041 1 2 covalent SING C1 C6 ? bmse000041 1 3 covalent SING C1 H10 ? bmse000041 1 4 covalent SING C1 H11 ? bmse000041 1 5 covalent SING C2 C3 ? bmse000041 1 6 covalent SING C2 C7 ? bmse000041 1 7 covalent SING C2 H12 ? bmse000041 1 8 covalent SING C3 C4 ? bmse000041 1 9 covalent SING C3 N8 ? bmse000041 1 10 covalent SING C3 H13 ? bmse000041 1 11 covalent DOUB C4 O5 ? bmse000041 1 12 covalent SING C4 O9 ? bmse000041 1 13 covalent SING C6 H14 ? bmse000041 1 14 covalent SING C6 H15 ? bmse000041 1 15 covalent SING C6 H16 ? bmse000041 1 16 covalent SING C7 H17 ? bmse000041 1 17 covalent SING C7 H18 ? bmse000041 1 18 covalent SING C7 H19 ? bmse000041 1 19 covalent SING N8 H20 ? bmse000041 1 20 covalent SING N8 H21 ? bmse000041 1 21 covalent SING O9 H22 ? bmse000041 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 85164889 sid ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PubChem 149247 sid ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PubChem 6306 cid ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PubChem 3697 sid ? L-Isoleucine ? "matching entry" ? bmse000041 1 no KEGG C00407 "compound ID" ? L-Isoleucine ? "matching entry" ? bmse000041 1 no "CAS Registry" 7004-09-3 "registry number" ? L-Isoleucine ? "matching entry" ? bmse000041 1 no "CAS Registry" 73-32-5 "registry number" ? L-Isoleucine ? "matching entry" ? bmse000041 1 no CHEBI 17191 ? ? L-Isoleucine ? "matching entry" ? bmse000041 1 no NSC 46708 ? ? L-Isoleucine ? "matching entry" ? bmse000041 1 no CCRIS 5229 ? ? L-Isoleucine ? "matching entry" ? bmse000041 1 no EINECS 200-798-2 ? ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PDB ILE "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PDB ILE_LFOH "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000041 1 no PDB ILE_LFZW "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000041 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 bmse000041 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000041 _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-Isoleucine "natural abundance" 1 $L_isoleucine ? Solute 100 ? ? mM ? sigma L-Isoleucine ? bmse000041 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000041 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000041 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000041 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000041 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000041 _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-Isoleucine "natural abundance" 1 $L_isoleucine ? Solute 0.5 ? ? mM ? sigma L-Isoleucine ? bmse000041 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000041 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000041 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000041 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000041 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000041 _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-Isoleucine "natural abundance" 1 $L_isoleucine ? Solute 2.0 ? ? mM ? sigma L-Isoleucine ? bmse000041 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000041 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000041 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000041 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000041 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 bmse000041 _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 bmse000041 1 temperature 298 ? K bmse000041 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000041 _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" ? ? bmse000041 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000041 1 Processing bmse000041 1 "Data analysis" bmse000041 1 "Peak picking" bmse000041 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000041 _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 bmse000041 _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 ? ? bmse000041 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000041 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_isoleucine/nmr/bmse000041/1H.5/* "Time-domain (raw spectral data)" ? bmse000041 1 1 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H.5/00.png "Spectral image" ? bmse000041 1 1 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H.5/01.png "Spectral image" ? bmse000041 1 2 standards/L_isoleucine/nmr/bmse000041/1H_2/* "Time-domain (raw spectral data)" ? bmse000041 1 2 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_2/00.png "Spectral image" ? bmse000041 1 2 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_2/01.png "Spectral image" ? bmse000041 1 2 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_2/02.png "Spectral image" ? bmse000041 1 3 standards/L_isoleucine/nmr/bmse000041/1H/* "Time-domain (raw spectral data)" ? bmse000041 1 3 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H/00.png "Spectral image" ? bmse000041 1 3 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H/01.png "Spectral image" ? bmse000041 1 4 standards/L_isoleucine/nmr/bmse000041/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000041 1 4 standards/L_isoleucine/nmr/bmse000041/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000041 1 4 standards/L_isoleucine/nmr/bmse000041/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000041 1 5 standards/L_isoleucine/nmr/bmse000041/13C/* "Time-domain (raw spectral data)" ? bmse000041 1 5 standards/L_isoleucine/nmr/bmse000041/spectra_png/13C/00.png "Spectral image" ? bmse000041 1 5 standards/L_isoleucine/nmr/bmse000041/spectra_png/13C/01.png "Spectral image" ? bmse000041 1 6 standards/L_isoleucine/nmr/bmse000041/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000041 1 6 standards/L_isoleucine/nmr/bmse000041/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000041 1 6 standards/L_isoleucine/nmr/bmse000041/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000041 1 7 standards/L_isoleucine/nmr/bmse000041/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000041 1 7 standards/L_isoleucine/nmr/bmse000041/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000041 1 7 standards/L_isoleucine/nmr/bmse000041/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000041 1 8 standards/L_isoleucine/nmr/bmse000041/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000041 1 8 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000041 1 8 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000041 1 9 standards/L_isoleucine/nmr/bmse000041/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000041 1 9 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000041 1 9 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000041 1 10 standards/L_isoleucine/nmr/bmse000041/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000041 1 10 standards/L_isoleucine/nmr/bmse000041/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000041 1 10 standards/L_isoleucine/nmr/bmse000041/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000041 1 11 standards/L_isoleucine/nmr/bmse000041/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000041 1 11 standards/L_isoleucine/nmr/bmse000041/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000041 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 bmse000041 _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 ? ? ? bmse000041 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000041 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 bmse000041 _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 bmse000041 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000041 1 3 "1D 1H" 1 $sample_1 bmse000041 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000041 1 5 "1D 13C" 1 $sample_1 bmse000041 1 6 "1D DEPT90" 1 $sample_1 bmse000041 1 7 "1D DEPT135" 1 $sample_1 bmse000041 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000041 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000041 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000041 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 ? ? bmse000041 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 C1 C 13 27.174 ? ? 1 ? ? ? C1 ? bmse000041 1 2 1 1 1 C2 C 13 38.614 ? ? 1 ? ? ? C2 ? bmse000041 1 3 1 1 1 C3 C 13 62.249 ? ? 1 ? ? ? C3 ? bmse000041 1 4 1 1 1 C4 C 13 176.972 ? ? 1 ? ? ? C4 ? bmse000041 1 5 1 1 1 C6 C 13 13.834 ? ? 1 ? ? ? C6 ? bmse000041 1 6 1 1 1 C7 C 13 17.411 ? ? 1 ? ? ? C7 ? bmse000041 1 7 1 1 1 H10 H 1 1.458 ? ? 2 ? ? ? H10 ? bmse000041 1 8 1 1 1 H10 H 1 1.249 ? ? 2 ? ? ? H10 ? bmse000041 1 9 1 1 1 H11 H 1 1.458 ? ? 2 ? ? ? H11 ? bmse000041 1 10 1 1 1 H11 H 1 1.249 ? ? 2 ? ? ? H11 ? bmse000041 1 11 1 1 1 H12 H 1 1.969 ? ? 1 ? ? ? H12 ? bmse000041 1 12 1 1 1 H13 H 1 3.657 ? ? 1 ? ? ? H13 ? bmse000041 1 13 1 1 1 H14 H 1 0.927 ? ? 1 ? ? ? H14 ? bmse000041 1 14 1 1 1 H15 H 1 0.927 ? ? 1 ? ? ? H15 ? bmse000041 1 15 1 1 1 H16 H 1 0.927 ? ? 1 ? ? ? H16 ? bmse000041 1 16 1 1 1 H17 H 1 0.998 ? ? 1 ? ? ? H17 ? bmse000041 1 17 1 1 1 H18 H 1 0.998 ? ? 1 ? ? ? H18 ? bmse000041 1 18 1 1 1 H19 H 1 0.998 ? ? 1 ? ? ? H19 ? bmse000041 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 bmse000041 1 1 9 bmse000041 1 2 8 bmse000041 1 2 10 bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 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 ? ? bmse000041 1 2 ? ? bmse000041 1 3 ? ? bmse000041 1 4 ? ? bmse000041 1 5 ? ? bmse000041 1 6 ? ? bmse000041 1 7 ? ? bmse000041 1 8 ? ? bmse000041 1 9 ? ? bmse000041 1 10 ? ? bmse000041 1 11 ? ? bmse000041 1 12 ? ? bmse000041 1 13 ? ? bmse000041 1 14 ? ? bmse000041 1 15 ? ? bmse000041 1 16 ? ? bmse000041 1 17 ? ? bmse000041 1 18 ? ? bmse000041 1 19 ? ? bmse000041 1 20 ? ? bmse000041 1 21 ? ? bmse000041 1 22 ? ? bmse000041 1 23 ? ? bmse000041 1 24 ? ? bmse000041 1 25 ? ? bmse000041 1 26 ? ? bmse000041 1 27 ? ? bmse000041 1 28 ? ? bmse000041 1 29 ? ? bmse000041 1 30 ? ? bmse000041 1 31 ? ? bmse000041 1 32 ? ? bmse000041 1 33 ? ? bmse000041 1 34 ? ? bmse000041 1 35 ? ? bmse000041 1 36 ? ? bmse000041 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 0.69 ? Height bmse000041 1 2 0.89 ? Height bmse000041 1 3 0.62 ? Height bmse000041 1 4 0.03 ? Height bmse000041 1 5 0.13 ? Height bmse000041 1 6 0.23 ? Height bmse000041 1 7 0.32 ? Height bmse000041 1 8 0.26 ? Height bmse000041 1 9 0.15 ? Height bmse000041 1 10 0.04 ? Height bmse000041 1 11 0.07 ? Height bmse000041 1 12 0.09 ? Height bmse000041 1 13 0.25 ? Height bmse000041 1 14 0.30 ? Height bmse000041 1 15 0.31 ? Height bmse000041 1 16 0.45 ? Height bmse000041 1 17 0.36 ? Height bmse000041 1 18 0.39 ? Height bmse000041 1 19 0.33 ? Height bmse000041 1 20 0.14 ? Height bmse000041 1 21 0.11 ? Height bmse000041 1 22 0.12 ? Height bmse000041 1 23 0.36 ? Height bmse000041 1 24 0.42 ? Height bmse000041 1 25 0.36 ? Height bmse000041 1 26 0.34 ? Height bmse000041 1 27 0.39 ? Height bmse000041 1 28 0.32 ? Height bmse000041 1 29 0.32 ? Height bmse000041 1 30 0.27 ? Height bmse000041 1 31 0.10 ? Height bmse000041 1 32 4.94 ? Height bmse000041 1 33 4.83 ? Height bmse000041 1 34 2.43 ? Height bmse000041 1 35 4.85 ? Height bmse000041 1 36 2.10 ? Height bmse000041 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 3.6436 ? bmse000041 1 2 1 3.6391 ? bmse000041 1 3 1 3.6322 ? bmse000041 1 4 1 2.0000 ? bmse000041 1 5 1 1.9856 ? bmse000041 1 6 1 1.9774 ? bmse000041 1 7 1 1.9591 ? bmse000041 1 8 1 1.9453 ? bmse000041 1 9 1 1.9372 ? bmse000041 1 10 1 1.9229 ? bmse000041 1 11 1 1.4955 ? bmse000041 1 12 1 1.4858 ? bmse000041 1 13 1 1.4806 ? bmse000041 1 14 1 1.4708 ? bmse000041 1 15 1 1.4658 ? bmse000041 1 16 1 1.4544 ? bmse000041 1 17 1 1.4440 ? bmse000041 1 18 1 1.4389 ? bmse000041 1 19 1 1.4292 ? bmse000041 1 20 1 1.4240 ? bmse000041 1 21 1 1.4144 ? bmse000041 1 22 1 1.2903 ? bmse000041 1 23 1 1.2754 ? bmse000041 1 24 1 1.2607 ? bmse000041 1 25 1 1.2569 ? bmse000041 1 26 1 1.2481 ? bmse000041 1 27 1 1.2421 ? bmse000041 1 28 1 1.2336 ? bmse000041 1 29 1 1.2296 ? bmse000041 1 30 1 1.2151 ? bmse000041 1 31 1 1.2003 ? bmse000041 1 32 1 1.0035 ? bmse000041 1 33 1 0.9894 ? bmse000041 1 34 1 0.9409 ? bmse000041 1 35 1 0.9261 ? bmse000041 1 36 1 0.9113 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 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 ? ? bmse000041 2 2 ? ? bmse000041 2 3 ? ? bmse000041 2 4 ? ? bmse000041 2 5 ? ? bmse000041 2 6 ? ? bmse000041 2 7 ? ? bmse000041 2 8 ? ? bmse000041 2 9 ? ? bmse000041 2 10 ? ? bmse000041 2 11 ? ? bmse000041 2 12 ? ? bmse000041 2 13 ? ? bmse000041 2 14 ? ? bmse000041 2 15 ? ? bmse000041 2 16 ? ? bmse000041 2 17 ? ? bmse000041 2 18 ? ? bmse000041 2 19 ? ? bmse000041 2 20 ? ? bmse000041 2 21 ? ? bmse000041 2 22 ? ? bmse000041 2 23 ? ? bmse000041 2 24 ? ? bmse000041 2 25 ? ? bmse000041 2 26 ? ? bmse000041 2 27 ? ? bmse000041 2 28 ? ? bmse000041 2 29 ? ? bmse000041 2 30 ? ? bmse000041 2 31 ? ? bmse000041 2 32 ? ? bmse000041 2 33 ? ? bmse000041 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 0.51 ? Height bmse000041 2 2 0.56 ? Height bmse000041 2 3 0.53 ? Height bmse000041 2 4 0.50 ? Height bmse000041 2 5 0.08 ? Height bmse000041 2 6 0.14 ? Height bmse000041 2 7 0.17 ? Height bmse000041 2 8 0.18 ? Height bmse000041 2 9 0.19 ? Height bmse000041 2 10 0.18 ? Height bmse000041 2 11 0.15 ? Height bmse000041 2 12 0.09 ? Height bmse000041 2 13 0.05 ? Height bmse000041 2 14 0.13 ? Height bmse000041 2 15 0.15 ? Height bmse000041 2 16 0.16 ? Height bmse000041 2 17 0.23 ? Height bmse000041 2 18 0.19 ? Height bmse000041 2 19 0.20 ? Height bmse000041 2 20 0.17 ? Height bmse000041 2 21 0.18 ? Height bmse000041 2 22 0.22 ? Height bmse000041 2 23 0.19 ? Height bmse000041 2 24 0.17 ? Height bmse000041 2 25 0.21 ? Height bmse000041 2 26 0.17 ? Height bmse000041 2 27 0.17 ? Height bmse000041 2 28 0.14 ? Height bmse000041 2 29 2.58 ? Height bmse000041 2 30 2.51 ? Height bmse000041 2 31 1.25 ? Height bmse000041 2 32 2.50 ? Height bmse000041 2 33 1.07 ? Height bmse000041 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 3.6424 ? bmse000041 2 2 1 3.6397 ? bmse000041 2 3 1 3.6346 ? bmse000041 2 4 1 3.6320 ? bmse000041 2 5 1 1.9855 ? bmse000041 2 6 1 1.9770 ? bmse000041 2 7 1 1.9676 ? bmse000041 2 8 1 1.9630 ? bmse000041 2 9 1 1.9586 ? bmse000041 2 10 1 1.9539 ? bmse000041 2 11 1 1.9448 ? bmse000041 2 12 1 1.9360 ? bmse000041 2 13 1 1.9309 ? bmse000041 2 14 1 1.4803 ? bmse000041 2 15 1 1.4705 ? bmse000041 2 16 1 1.4656 ? bmse000041 2 17 1 1.4539 ? bmse000041 2 18 1 1.4438 ? bmse000041 2 19 1 1.4386 ? bmse000041 2 20 1 1.4289 ? bmse000041 2 21 1 1.2750 ? bmse000041 2 22 1 1.2601 ? bmse000041 2 23 1 1.2563 ? bmse000041 2 24 1 1.2477 ? bmse000041 2 25 1 1.2416 ? bmse000041 2 26 1 1.2331 ? bmse000041 2 27 1 1.2292 ? bmse000041 2 28 1 1.2145 ? bmse000041 2 29 1 1.0032 ? bmse000041 2 30 1 0.9892 ? bmse000041 2 31 1 0.9407 ? bmse000041 2 32 1 0.9259 ? bmse000041 2 33 1 0.9110 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000041 3 2 ? ? bmse000041 3 3 ? ? bmse000041 3 4 ? ? bmse000041 3 5 ? ? bmse000041 3 6 ? ? bmse000041 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 1 0.5 integration bmse000041 3 2 1 0.5 integration bmse000041 3 3 1 0.5 integration bmse000041 3 4 1 0.5 integration bmse000041 3 5 3 0.5 integration bmse000041 3 6 3 0.5 integration bmse000041 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 3.657 ? ? ? d bmse000041 3 2 1 1.969 ? ? ? m bmse000041 3 3 1 1.458 ? ? ? m bmse000041 3 4 1 1.249 ? ? ? m bmse000041 3 5 1 0.998 ? ? ? d bmse000041 3 6 1 0.927 ? ? ? t bmse000041 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 ? ? 3.657 ? ? ? 1 1 1 1 H13 ? bmse000041 3 2 1 ? ? 1.969 ? ? ? 1 1 1 1 H12 ? bmse000041 3 3 1 ? ? 1.458 ? ? ? 1 1 1 1 H10 ? bmse000041 3 3 1 ? ? 1.458 ? ? ? 1 1 1 1 H11 ? bmse000041 3 4 1 ? ? 1.249 ? ? ? 1 1 1 1 H10 ? bmse000041 3 4 1 ? ? 1.249 ? ? ? 1 1 1 1 H11 ? bmse000041 3 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H17 ? bmse000041 3 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H18 ? bmse000041 3 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H19 ? bmse000041 3 6 1 ? ? 0.927 ? ? ? 1 1 1 1 H14 ? bmse000041 3 6 1 ? ? 0.927 ? ? ? 1 1 1 1 H15 ? bmse000041 3 6 1 ? ? 0.927 ? ? ? 1 1 1 1 H16 ? bmse000041 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 ? ? bmse000041 3 2 ? ? bmse000041 3 3 ? ? bmse000041 3 4 ? ? bmse000041 3 5 ? ? bmse000041 3 6 ? ? bmse000041 3 7 ? ? bmse000041 3 8 ? ? bmse000041 3 9 ? ? bmse000041 3 10 ? ? bmse000041 3 11 ? ? bmse000041 3 12 ? ? bmse000041 3 13 ? ? bmse000041 3 14 ? ? bmse000041 3 15 ? ? bmse000041 3 16 ? ? bmse000041 3 17 ? ? bmse000041 3 18 ? ? bmse000041 3 19 ? ? bmse000041 3 20 ? ? bmse000041 3 21 ? ? bmse000041 3 22 ? ? bmse000041 3 23 ? ? bmse000041 3 24 ? ? bmse000041 3 25 ? ? bmse000041 3 26 ? ? bmse000041 3 27 ? ? bmse000041 3 28 ? ? bmse000041 3 29 ? ? bmse000041 3 30 ? ? bmse000041 3 31 ? ? bmse000041 3 32 ? ? bmse000041 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 68557552 ? Height bmse000041 3 2 72571968 ? Height bmse000041 3 3 7779396 ? Height bmse000041 3 4 14280850 ? Height bmse000041 3 5 18769622 ? Height bmse000041 3 6 20097076 ? Height bmse000041 3 7 20706666 ? Height bmse000041 3 8 19816526 ? Height bmse000041 3 9 17432944 ? Height bmse000041 3 10 16369361 ? Height bmse000041 3 11 9667231 ? Height bmse000041 3 12 13065942 ? Height bmse000041 3 13 13065942 ? Height bmse000041 3 14 17057114 ? Height bmse000041 3 15 18902888 ? Height bmse000041 3 16 27427698 ? Height bmse000041 3 17 21074406 ? Height bmse000041 3 18 23418468 ? Height bmse000041 3 19 18047534 ? Height bmse000041 3 20 5705306 ? Height bmse000041 3 21 17155156 ? Height bmse000041 3 22 23104508 ? Height bmse000041 3 23 22193598 ? Height bmse000041 3 24 22892762 ? Height bmse000041 3 25 18219924 ? Height bmse000041 3 26 19040084 ? Height bmse000041 3 27 14550409 ? Height bmse000041 3 28 243275392 ? Height bmse000041 3 29 251236992 ? Height bmse000041 3 30 124178200 ? Height bmse000041 3 31 239322448 ? Height bmse000041 3 32 109569504 ? Height bmse000041 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 3.661 ? bmse000041 3 2 1 3.653 ? bmse000041 3 3 1 1.995 ? bmse000041 3 4 1 1.986 ? bmse000041 3 5 1 1.977 ? bmse000041 3 6 1 1.973 ? bmse000041 3 7 1 1.968 ? bmse000041 3 8 1 1.963 ? bmse000041 3 9 1 1.960 ? bmse000041 3 10 1 1.955 ? bmse000041 3 11 1 1.946 ? bmse000041 3 12 1 1.484 ? bmse000041 3 13 1 1.484 ? bmse000041 3 14 1 1.473 ? bmse000041 3 15 1 1.469 ? bmse000041 3 16 1 1.457 ? bmse000041 3 17 1 1.447 ? bmse000041 3 18 1 1.442 ? bmse000041 3 19 1 1.432 ? bmse000041 3 20 1 1.418 ? bmse000041 3 21 1 1.279 ? bmse000041 3 22 1 1.264 ? bmse000041 3 23 1 1.260 ? bmse000041 3 24 1 1.245 ? bmse000041 3 25 1 1.237 ? bmse000041 3 26 1 1.233 ? bmse000041 3 27 1 1.219 ? bmse000041 3 28 1 1.005 ? bmse000041 3 29 1 0.991 ? bmse000041 3 30 1 0.941 ? bmse000041 3 31 1 0.926 ? bmse000041 3 32 1 0.911 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000041 4 2 ? ? bmse000041 4 3 ? ? bmse000041 4 4 ? ? bmse000041 4 5 ? ? bmse000041 4 6 ? ? bmse000041 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 1 176.972 ? ? ? ? bmse000041 4 2 1 62.249 ? ? ? ? bmse000041 4 3 1 38.614 ? ? ? ? bmse000041 4 4 1 27.174 ? ? ? ? bmse000041 4 5 1 17.411 ? ? ? ? bmse000041 4 6 1 13.834 ? ? ? ? bmse000041 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 ? ? 176.972 ? ? ? 1 1 1 1 C4 ? bmse000041 4 2 1 ? ? 62.249 ? ? ? 1 1 1 1 C3 ? bmse000041 4 3 1 ? ? 38.614 ? ? ? 1 1 1 1 C2 ? bmse000041 4 4 1 ? ? 27.174 ? ? ? 1 1 1 1 C1 ? bmse000041 4 5 1 ? ? 17.411 ? ? ? 1 1 1 1 C7 ? bmse000041 4 6 1 ? ? 13.834 ? ? ? 1 1 1 1 C6 ? bmse000041 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 ? ? bmse000041 4 2 ? ? bmse000041 4 3 ? ? bmse000041 4 4 ? ? bmse000041 4 5 ? ? bmse000041 4 6 ? ? bmse000041 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 102894528 ? Height bmse000041 4 2 202588624 ? Height bmse000041 4 3 234889168 ? Height bmse000041 4 4 235115120 ? Height bmse000041 4 5 249698848 ? Height bmse000041 4 6 254982016 ? Height bmse000041 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 1 176.996 ? bmse000041 4 2 1 62.268 ? bmse000041 4 3 1 38.634 ? bmse000041 4 4 1 27.195 ? bmse000041 4 5 1 17.430 ? bmse000041 4 6 1 13.853 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000041 5 2 ? ? bmse000041 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 62.250 ? ? ? ? bmse000041 5 2 1 38.618 ? ? ? ? bmse000041 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 ? ? 62.250 ? ? ? 1 1 1 1 C3 ? bmse000041 5 2 1 ? ? 38.618 ? ? ? 1 1 1 1 C2 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 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 ? ? bmse000041 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000041 6 2 ? ? bmse000041 6 3 ? ? bmse000041 6 4 ? ? bmse000041 6 5 ? ? bmse000041 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 62.249 ? positive ? ? bmse000041 6 2 1 38.617 ? positive ? ? bmse000041 6 3 1 27.176 ? negative ? ? bmse000041 6 4 1 17.412 ? positive ? ? bmse000041 6 5 1 13.836 ? positive ? ? bmse000041 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 ? ? 62.249 ? ? ? 1 1 1 1 C3 ? bmse000041 6 2 1 ? ? 38.617 ? ? ? 1 1 1 1 C2 ? bmse000041 6 3 1 ? ? 27.176 ? ? ? 1 1 1 1 C1 ? bmse000041 6 4 1 ? ? 17.412 ? ? ? 1 1 1 1 C7 ? bmse000041 6 5 1 ? ? 13.836 ? ? ? 1 1 1 1 C6 ? bmse000041 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 bmse000041 _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 ? ? bmse000041 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000041 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 ? ? bmse000041 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000041 7 2 ? ? bmse000041 7 3 ? ? bmse000041 7 4 ? ? bmse000041 7 5 ? ? bmse000041 7 6 ? ? bmse000041 7 7 ? ? bmse000041 7 8 ? ? bmse000041 7 9 ? ? bmse000041 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 3.655 ? ? ? 1JCH bmse000041 7 1 2 62.277 ? ? ? 1JCH bmse000041 7 2 1 1.967 ? ? ? 1JCH bmse000041 7 2 2 38.674 ? ? ? 1JCH bmse000041 7 3 1 1.455 ? ? ? 1JCH bmse000041 7 3 2 27.178 ? ? ? 1JCH bmse000041 7 4 1 1.247 ? ? ? 1JCH bmse000041 7 4 2 27.214 ? ? ? 1JCH bmse000041 7 5 1 0.998 ? ? ? 1JCH bmse000041 7 5 2 17.431 ? ? ? 1JCH bmse000041 7 6 1 0.925 ? ? ? 1JCH bmse000041 7 6 2 13.825 ? ? ? 1JCH bmse000041 7 7 1 0.925 ? ? ? LR bmse000041 7 7 2 27.206 ? ? ? LR bmse000041 7 8 1 1.974 ? ? ? LR bmse000041 7 8 2 17.521 ? ? ? LR bmse000041 7 9 1 0.989 ? ? ? LR bmse000041 7 9 2 38.397 ? ? ? LR bmse000041 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 ? ? 3.655 ? ? ? 1 1 1 1 H13 ? bmse000041 7 1 2 ? ? 62.277 ? ? ? 1 1 1 1 C3 ? bmse000041 7 2 1 ? ? 1.967 ? ? ? 1 1 1 1 H12 ? bmse000041 7 2 2 ? ? 38.674 ? ? ? 1 1 1 1 C2 ? bmse000041 7 3 1 ? ? 1.455 ? ? ? 1 1 1 1 H10 ? bmse000041 7 3 1 ? ? 1.455 ? ? ? 1 1 1 1 H11 ? bmse000041 7 3 2 ? ? 27.178 ? ? ? 1 1 1 1 C1 ? bmse000041 7 4 1 ? ? 1.247 ? ? ? 1 1 1 1 H10 ? bmse000041 7 4 1 ? ? 1.247 ? ? ? 1 1 1 1 H11 ? bmse000041 7 4 2 ? ? 27.214 ? ? ? 1 1 1 1 C1 ? bmse000041 7 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H17 ? bmse000041 7 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H18 ? bmse000041 7 5 1 ? ? 0.998 ? ? ? 1 1 1 1 H19 ? bmse000041 7 5 2 ? ? 17.431 ? ? ? 1 1 1 1 C7 ? bmse000041 7 6 1 ? ? 0.925 ? ? ? 1 1 1 1 H14 ? bmse000041 7 6 1 ? ? 0.925 ? ? ? 1 1 1 1 H15 ? bmse000041 7 6 1 ? ? 0.925 ? ? ? 1 1 1 1 H16 ? bmse000041 7 6 2 ? ? 13.825 ? ? ? 1 1 1 1 C6 ? bmse000041 7 7 1 ? ? 0.925 ? ? ? 1 1 1 1 H14 ? bmse000041 7 7 1 ? ? 0.925 ? ? ? 1 1 1 1 H15 ? bmse000041 7 7 1 ? ? 0.925 ? ? ? 1 1 1 1 H16 ? bmse000041 7 7 2 ? ? 27.206 ? ? ? 1 1 1 1 C1 ? bmse000041 7 8 1 ? ? 1.974 ? ? ? 1 1 1 1 H12 ? bmse000041 7 8 2 ? ? 17.521 ? ? ? 1 1 1 1 C7 ? bmse000041 7 9 1 ? ? 0.989 ? ? ? 1 1 1 1 H17 ? bmse000041 7 9 1 ? ? 0.989 ? ? ? 1 1 1 1 H18 ? bmse000041 7 9 1 ? ? 0.989 ? ? ? 1 1 1 1 H19 ? bmse000041 7 9 2 ? ? 38.397 ? ? ? 1 1 1 1 C2 ? bmse000041 7 stop_ save_