data_bmse000860 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000860 _Entry.Title L_valine _Entry.Version_type update _Entry.Submission_date 2011-11-08 _Entry.Accession_date 2011-11-14 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name L_valine 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. ? ? bmse000860 2 Mark Anderson M. E. ? bmse000860 3 John Markley J. L. ? bmse000860 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 bmse000860 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000860 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000860 "1H chemical shifts" 14 bmse000860 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-14 2011-11-08 original BMRB "Original spectra from MMC" bmse000860 2 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from L-valine for database consistency" bmse000860 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000860 4 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 126596900 to database loop" bmse000860 5 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000860 6 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000052" bmse000860 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000860 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000860 _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. ? bmse000860 1 2 T. Barrett T. ? ? bmse000860 1 3 D. Benson D. A. ? bmse000860 1 4 S. Bryant S. H. ? bmse000860 1 5 K. Canese K. ? ? bmse000860 1 6 V. Chetvenin V. ? ? bmse000860 1 7 D. Church D. M. ? bmse000860 1 8 M. DiCuccio M. ? ? bmse000860 1 9 R. Edgar R. ? ? bmse000860 1 10 S. Federhen S. ? ? bmse000860 1 11 L. Geer L. Y. ? bmse000860 1 12 W. Helmberg W. ? ? bmse000860 1 13 Y. Kapustin Y. ? ? bmse000860 1 14 D. Kenton D. L. ? bmse000860 1 15 O. Khovayko O. ? ? bmse000860 1 16 D. Lipman D. J. ? bmse000860 1 17 T. Madden T. L. ? bmse000860 1 18 D. Maglott D. R. ? bmse000860 1 19 J. Ostell J. ? ? bmse000860 1 20 K. Pruitt K. D. ? bmse000860 1 21 G. Schuler G. D. ? bmse000860 1 22 L. Schriml L. M. ? bmse000860 1 23 E. Sequeira E. ? ? bmse000860 1 24 S. Sherry S. T. ? bmse000860 1 25 K. Sirotkin K. ? ? bmse000860 1 26 A. Souvorov A. ? ? bmse000860 1 27 G. Starchenko G. ? ? bmse000860 1 28 T. Suzek T. O. ? bmse000860 1 29 R. Tatusov R. ? ? bmse000860 1 30 T. Tatusova T. A. ? bmse000860 1 31 L. Bagner L. ? ? bmse000860 1 32 E. Yaschenko E. ? ? bmse000860 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000860 _Assembly.ID 1 _Assembly.Name L-Valine _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_valine 1 $L_valine yes native no no . . . bmse000860 1 stop_ save_ save_L_valine _Entity.Sf_category entity _Entity.Sf_framecode L_valine _Entity.Entry_ID bmse000860 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name L-valine _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 bmse000860 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 bmse000860 _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_valine . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000860 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 bmse000860 _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_valine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000860 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000860 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Valine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.1463400000 _Chem_comp.Formula_mono_iso_wt_nat 117.078978603 _Chem_comp.Formula_mono_iso_wt_13C 122.095752792 _Chem_comp.Formula_mono_iso_wt_15N 118.076013496 _Chem_comp.Formula_mono_iso_wt_13C_15N 123.0927876847 _Chem_comp.Image_file_name standards/L_valine/lit/3483.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/L_valine/lit/3483.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 "Valina [Spanish]" synonym bmse000860 1 L-Valine synonym bmse000860 1 Valine synonym bmse000860 1 "2-Amino-3-methylbutyric acid, (S)-" synonym bmse000860 1 "2-Amino-3-methylbutanoic acid, (S)-" synonym bmse000860 1 "2-Amino-3-methylbutanoic acid" synonym bmse000860 1 "2-Amino-3-methylbutanoic acid (VAN)" synonym bmse000860 1 "(S)-2-Amino-3-methylbutyric acid" synonym bmse000860 1 "(S)-2-Amino-3-methylbutanoic acid" synonym bmse000860 1 "(S)-alpha-Amino-beta-methylbutyric acid" synonym bmse000860 1 "2-Amino-3-methylbutyric acid" synonym bmse000860 1 (S)-Valine synonym bmse000860 1 "L-alpha-Amino-beta-methylbutyric acid" synonym bmse000860 1 "Butanoic acid, 2-amino-3-methyl-, (S)-" synonym bmse000860 1 "Valine (VAN)" synonym bmse000860 1 "L(+)-alpha-Aminoisovaleric acid" synonym bmse000860 1 "VALINE, L-" synonym bmse000860 1 "Valinum [Latin]" synonym bmse000860 1 "Valine [USAN:INN]" synonym bmse000860 1 "Butanoic acid, 2-amino-3-methyl-" synonym bmse000860 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)-2-amino-3-methyl-butanoic acid" IUPAC bmse000860 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC(C)[C@@H](C(=O)O)N bmse000860 1 canonical CC(C)C(C(=O)O)N bmse000860 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N ? ? ? ? 2.5369 0.5000 bmse000860 1 C2 C ? ? ? ? 3.4030 0.0000 bmse000860 1 C3 C ? ? ? ? 4.2690 0.5000 bmse000860 1 O4 O ? ? ? ? 4.2690 1.5000 bmse000860 1 C5 C ? ? ? ? 3.4030 -1.0000 bmse000860 1 C6 C ? ? ? ? 2.5369 -1.5000 bmse000860 1 C7 C ? ? ? ? 4.2690 -1.5000 bmse000860 1 O8 O ? ? ? ? 5.1350 0.0000 bmse000860 1 H9 H ? ? ? ? 2.0000 0.1900 bmse000860 1 H10 H ? ? ? ? 2.5369 1.1200 bmse000860 1 H11 H ? ? ? ? 3.4030 0.6200 bmse000860 1 H12 H ? ? ? ? 3.4030 -1.6200 bmse000860 1 H13 H ? ? ? ? 2.2269 -0.9631 bmse000860 1 H14 H ? ? ? ? 2.0000 -1.8100 bmse000860 1 H15 H ? ? ? ? 2.8469 -2.0369 bmse000860 1 H16 H ? ? ? ? 3.9590 -2.0369 bmse000860 1 H17 H ? ? ? ? 4.8059 -1.8100 bmse000860 1 H18 H ? ? ? ? 4.5790 -0.9631 bmse000860 1 H19 H ? ? ? ? 5.6719 0.3100 bmse000860 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 BMRB bmse000860 1 C2 C2 BMRB bmse000860 1 C3 C3 BMRB bmse000860 1 O4 O4 BMRB bmse000860 1 C5 C5 BMRB bmse000860 1 C6 C6 BMRB bmse000860 1 C7 C7 BMRB bmse000860 1 O8 O8 BMRB bmse000860 1 H9 H9 BMRB bmse000860 1 H10 H10 BMRB bmse000860 1 H11 H11 BMRB bmse000860 1 H12 H12 BMRB bmse000860 1 H13 H13 BMRB bmse000860 1 H14 H14 BMRB bmse000860 1 H15 H15 BMRB bmse000860 1 H16 H16 BMRB bmse000860 1 H17 H17 BMRB bmse000860 1 H18 H18 BMRB bmse000860 1 H19 H19 BMRB bmse000860 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 C2 N1 ? bmse000860 1 2 covalent SING N1 H9 ? bmse000860 1 3 covalent SING N1 H10 ? bmse000860 1 4 covalent SING C2 C3 ? bmse000860 1 5 covalent SING C2 C5 ? bmse000860 1 6 covalent SING C2 H11 ? bmse000860 1 7 covalent DOUB C3 O4 ? bmse000860 1 8 covalent SING C3 O8 ? bmse000860 1 9 covalent SING C5 C6 ? bmse000860 1 10 covalent SING C5 C7 ? bmse000860 1 11 covalent SING C5 H12 ? bmse000860 1 12 covalent SING C6 H13 ? bmse000860 1 13 covalent SING C6 H14 ? bmse000860 1 14 covalent SING C6 H15 ? bmse000860 1 15 covalent SING C7 H16 ? bmse000860 1 16 covalent SING C7 H17 ? bmse000860 1 17 covalent SING C7 H18 ? bmse000860 1 18 covalent SING O8 H19 ? bmse000860 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 126596900 sid ? L-Valine ? "matching entry" ? bmse000860 1 no PubChem 149225 sid ? L-Valine ? "matching entry" ? bmse000860 1 no PubChem 6287 cid ? L-Valine ? "matching entry" ? bmse000860 1 no PubChem 3483 sid ? L-Valine ? "matching entry" ? bmse000860 1 no KEGG C00183 "compound ID" ? L-Valine ? "matching entry" ? bmse000860 1 no "CAS Registry" 16872-32-5 "registry number" ? L-Valine ? "matching entry" ? bmse000860 1 no "CAS Registry" 7004-03-7 "registry number" ? L-Valine ? "matching entry" ? bmse000860 1 no "CAS Registry" 72-18-4 "registry number" ? L-Valine ? "matching entry" ? bmse000860 1 no CHEBI 16414 ? ? L-Valine ? "matching entry" ? bmse000860 1 no EINECS 200-773-6 ? ? L-Valine ? "matching entry" ? bmse000860 1 no NSC 76038 ? ? L-Valine ? "matching entry" ? bmse000860 1 no PDB VAL "Chemical Component" ? L-Valine ? "matching entry" ? bmse000860 1 no PDB VAL_LFOH "Chemical Component" ? L-Valine ? "matching entry" ? bmse000860 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 bmse000860 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000860 _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-Valine "natural abundance" 1 $L_valine ? Solute 100 ? ? mM ? sigma L-Valine ? bmse000860 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000860 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000860 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000860 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000860 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 bmse000860 _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 bmse000860 1 temperature 298 ? K bmse000860 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000860 _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" ? ? bmse000860 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000860 1 Processing bmse000860 1 "Data analysis" bmse000860 1 "Peak picking" bmse000860 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000860 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000860 _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_600 ? ? bmse000860 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000860 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_valine/nmr/bmse000860/1H/* "Time-domain (raw spectral data)" ? bmse000860 1 1 standards/L_valine/nmr/bmse000860/spectra_png/1H/00.png "Spectral image" ? bmse000860 1 1 standards/L_valine/nmr/bmse000860/spectra_png/1H/01.png "Spectral image" ? bmse000860 1 2 standards/L_valine/nmr/bmse000860/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000860 1 2 standards/L_valine/nmr/bmse000860/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000860 1 2 standards/L_valine/nmr/bmse000860/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000860 1 3 standards/L_valine/nmr/bmse000860/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000860 1 3 standards/L_valine/nmr/bmse000860/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000860 1 3 standards/L_valine/nmr/bmse000860/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000860 1 4 standards/L_valine/nmr/bmse000860/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000860 1 4 standards/L_valine/nmr/bmse000860/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000860 1 4 standards/L_valine/nmr/bmse000860/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000860 1 5 standards/L_valine/nmr/bmse000860/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000860 1 5 standards/L_valine/nmr/bmse000860/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000860 1 5 standards/L_valine/nmr/bmse000860/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000860 1 6 standards/L_valine/nmr/bmse000860/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000860 1 6 standards/L_valine/nmr/bmse000860/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000860 1 6 standards/L_valine/nmr/bmse000860/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000860 1 7 standards/L_valine/nmr/bmse000860/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000860 1 7 standards/L_valine/nmr/bmse000860/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000860 1 7 standards/L_valine/nmr/bmse000860/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000860 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 bmse000860 _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 ? ? ? bmse000860 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000860 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 bmse000860 _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 'The chemical shift assignments have been taken from BMRB entry bmse000052' loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C2 C 13 63.084 ? ? 1 ? ? ? C2 ? bmse000860 1 2 1 1 1 C3 C 13 177.086 ? ? 1 ? ? ? C3 ? bmse000860 1 3 1 1 1 C5 C 13 31.834 ? ? 1 ? ? ? C5 ? bmse000860 1 4 1 1 1 C6 C 13 20.696 ? ? 2 ? ? ? C6 ? bmse000860 1 5 1 1 1 C6 C 13 19.368 ? ? 2 ? ? ? C6 ? bmse000860 1 6 1 1 1 C7 C 13 20.696 ? ? 2 ? ? ? C7 ? bmse000860 1 7 1 1 1 C7 C 13 19.368 ? ? 2 ? ? ? C7 ? bmse000860 1 8 1 1 1 H11 H 1 3.599 ? ? 1 ? ? ? H11 ? bmse000860 1 9 1 1 1 H12 H 1 2.266 ? ? 1 ? ? ? H12 ? bmse000860 1 10 1 1 1 H13 H 1 1.034 ? ? 2 ? ? ? H13 ? bmse000860 1 11 1 1 1 H13 H 1 0.981 ? ? 2 ? ? ? H13 ? bmse000860 1 12 1 1 1 H14 H 1 1.034 ? ? 2 ? ? ? H14 ? bmse000860 1 13 1 1 1 H14 H 1 0.981 ? ? 2 ? ? ? H14 ? bmse000860 1 14 1 1 1 H15 H 1 1.034 ? ? 2 ? ? ? H15 ? bmse000860 1 15 1 1 1 H15 H 1 0.981 ? ? 2 ? ? ? H15 ? bmse000860 1 16 1 1 1 H16 H 1 1.034 ? ? 2 ? ? ? H16 ? bmse000860 1 17 1 1 1 H16 H 1 0.981 ? ? 2 ? ? ? H16 ? bmse000860 1 18 1 1 1 H17 H 1 1.034 ? ? 2 ? ? ? H17 ? bmse000860 1 19 1 1 1 H17 H 1 0.981 ? ? 2 ? ? ? H17 ? bmse000860 1 20 1 1 1 H18 H 1 1.034 ? ? 2 ? ? ? H18 ? bmse000860 1 21 1 1 1 H18 H 1 0.981 ? ? 2 ? ? ? H18 ? bmse000860 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 4 bmse000860 1 1 6 bmse000860 1 2 5 bmse000860 1 2 7 bmse000860 1 3 10 bmse000860 1 3 12 bmse000860 1 3 14 bmse000860 1 3 16 bmse000860 1 3 18 bmse000860 1 3 20 bmse000860 1 4 11 bmse000860 1 4 13 bmse000860 1 4 15 bmse000860 1 4 17 bmse000860 1 4 19 bmse000860 1 4 21 bmse000860 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 bmse000860 _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" ? 9615.38461538462 ? ? bmse000860 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 ? ? bmse000860 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 ? ? bmse000860 1 2 ? ? bmse000860 1 3 ? ? bmse000860 1 4 ? ? bmse000860 1 5 ? ? bmse000860 1 6 ? ? bmse000860 1 7 ? ? bmse000860 1 8 ? ? bmse000860 1 9 ? ? bmse000860 1 10 ? ? bmse000860 1 11 ? ? bmse000860 1 12 ? ? bmse000860 1 13 ? ? bmse000860 1 14 ? ? bmse000860 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 3.74 ? Height bmse000860 1 2 3.88 ? Height bmse000860 1 3 0.41 ? Height bmse000860 1 4 1.03 ? Height bmse000860 1 5 1.12 ? Height bmse000860 1 6 1.48 ? Height bmse000860 1 7 1.42 ? Height bmse000860 1 8 1.25 ? Height bmse000860 1 9 1.04 ? Height bmse000860 1 10 0.42 ? Height bmse000860 1 11 14.62 ? Height bmse000860 1 12 14.42 ? Height bmse000860 1 13 14.54 ? Height bmse000860 1 14 14.34 ? Height bmse000860 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 3.6028 ? bmse000860 1 2 1 3.5956 ? bmse000860 1 3 1 2.2934 ? bmse000860 1 4 1 2.2817 ? bmse000860 1 5 1 2.2742 ? bmse000860 1 6 1 2.2701 ? bmse000860 1 7 1 2.2627 ? bmse000860 1 8 1 2.2586 ? bmse000860 1 9 1 2.2510 ? bmse000860 1 10 1 2.2394 ? bmse000860 1 11 1 1.0388 ? bmse000860 1 12 1 1.0270 ? bmse000860 1 13 1 0.9858 ? bmse000860 1 14 1 0.9741 ? bmse000860 1 stop_ save_