data_bmse000866 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000866 _Entry.Title L_isoleucine _Entry.Version_type update _Entry.Submission_date 2011-11-08 _Entry.Accession_date 2011-11-16 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-11-16 _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_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. ? ? bmse000866 2 Mark Anderson M. E. ? bmse000866 3 John Markley J. L. ? bmse000866 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000866 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000866 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000866 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 6 bmse000866 "1H chemical shifts" 12 bmse000866 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-11-16 2011-11-08 original BMRB "Original spectra from MMC" bmse000866 2 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from L-isoleucine for database consistency" bmse000866 3 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000866 4 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 134228433 to database loop" bmse000866 5 2012-10-12 2012-10-12 update BMRB "Set assigned_chemical_shifts with data from bmse000041" bmse000866 6 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000866 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000866 _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. ? bmse000866 1 2 T. Barrett T. ? ? bmse000866 1 3 D. Benson D. A. ? bmse000866 1 4 S. Bryant S. H. ? bmse000866 1 5 K. Canese K. ? ? bmse000866 1 6 V. Chetvenin V. ? ? bmse000866 1 7 D. Church D. M. ? bmse000866 1 8 M. DiCuccio M. ? ? bmse000866 1 9 R. Edgar R. ? ? bmse000866 1 10 S. Federhen S. ? ? bmse000866 1 11 L. Geer L. Y. ? bmse000866 1 12 W. Helmberg W. ? ? bmse000866 1 13 Y. Kapustin Y. ? ? bmse000866 1 14 D. Kenton D. L. ? bmse000866 1 15 O. Khovayko O. ? ? bmse000866 1 16 D. Lipman D. J. ? bmse000866 1 17 T. Madden T. L. ? bmse000866 1 18 D. Maglott D. R. ? bmse000866 1 19 J. Ostell J. ? ? bmse000866 1 20 K. Pruitt K. D. ? bmse000866 1 21 G. Schuler G. D. ? bmse000866 1 22 L. Schriml L. M. ? bmse000866 1 23 E. Sequeira E. ? ? bmse000866 1 24 S. Sherry S. T. ? bmse000866 1 25 K. Sirotkin K. ? ? bmse000866 1 26 A. Souvorov A. ? ? bmse000866 1 27 G. Starchenko G. ? ? bmse000866 1 28 T. Suzek T. O. ? bmse000866 1 29 R. Tatusov R. ? ? bmse000866 1 30 T. Tatusova T. A. ? bmse000866 1 31 L. Bagner L. ? ? bmse000866 1 32 E. Yaschenko E. ? ? bmse000866 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000866 _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 . . . bmse000866 1 stop_ save_ save_L_isoleucine _Entity.Sf_category entity _Entity.Sf_framecode L_isoleucine _Entity.Entry_ID bmse000866 _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 bmse000866 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 bmse000866 _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 . . . . . . . . . . . . . . . . . . . . . bmse000866 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 bmse000866 _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" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000866 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000866 _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 bmse000866 1 "Isoleucina [Spanish]" synonym bmse000866 1 "Acetic acid, amino-sec-butyl-" synonym bmse000866 1 "2-Amino-3-methylpentanoic acid" synonym bmse000866 1 "(S-(R*,R*))-2-Amino-3-methylpentanoic acid" synonym bmse000866 1 "(2S,3S)-alpha-Amino-beta-methyl-n-valeric acid" synonym bmse000866 1 "Isoleucinum [Latin]" synonym bmse000866 1 "Pentanoic acid, 2-amino-3-methyl-, (S-(R*,R))-" synonym bmse000866 1 erythro-L-Isoleucine synonym bmse000866 1 2S,3S-Isoleucine synonym bmse000866 1 "(2S,3S)-alpha-Amino-beta-merthyl-n-valeric acid" synonym bmse000866 1 "2-Amino-3-methylpentanoic acid, (S-(R*,R*))-" synonym bmse000866 1 "(2S,3S)-alpha-Amino-beta-merthylvaleric acid" synonym bmse000866 1 (S,S)-Isoleucine synonym bmse000866 1 L-Isoleucine synonym bmse000866 1 "alpha-Amino-beta-methylvaleric acid" synonym bmse000866 1 (S)-Isoleucine synonym bmse000866 1 "L-Norvaline, 3-methyl-, erythro-" synonym bmse000866 1 "ISOLEUCINE, L-" synonym bmse000866 1 "Valeric acid, 2-amino-3-methyl-" synonym bmse000866 1 "Acetic acid, amino(1-methylpropyl)-, (R*,R*)-" synonym bmse000866 1 "Pentanoic acid, 2-amino-3-methyl-" synonym bmse000866 1 "(2S,3S)-2-Amino-3-methylpentanoic acid" synonym bmse000866 1 "2-Amino-3-methylvaleric acid" synonym bmse000866 1 "Norvaline, 3-methyl-" synonym bmse000866 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 bmse000866 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 bmse000866 1 canonical CCC(C)C(C(=O)O)N bmse000866 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 bmse000866 1 C2 C ? ? ? ? 5.1350 0.4050 bmse000866 1 C3 C ? ? ? ? 4.2690 -0.0950 bmse000866 1 C4 C ? ? ? ? 3.4030 0.4050 bmse000866 1 O5 O ? ? ? ? 3.4030 1.4050 bmse000866 1 C6 C ? ? ? ? 6.8671 0.4050 bmse000866 1 C7 C ? ? ? ? 5.1350 1.4050 bmse000866 1 N8 N ? ? ? ? 4.2690 -1.0950 bmse000866 1 O9 O ? ? ? ? 2.5369 -0.0950 bmse000866 1 H10 H ? ? ? ? 5.6025 -0.5699 bmse000866 1 H11 H ? ? ? ? 6.3996 -0.5699 bmse000866 1 H12 H ? ? ? ? 5.6719 0.7150 bmse000866 1 H13 H ? ? ? ? 4.8059 -0.4050 bmse000866 1 H14 H ? ? ? ? 7.1771 -0.1319 bmse000866 1 H15 H ? ? ? ? 7.4040 0.7150 bmse000866 1 H16 H ? ? ? ? 6.5571 0.9419 bmse000866 1 H17 H ? ? ? ? 5.7550 1.4050 bmse000866 1 H18 H ? ? ? ? 5.1350 2.0250 bmse000866 1 H19 H ? ? ? ? 4.5150 1.4050 bmse000866 1 H20 H ? ? ? ? 3.7321 -1.4050 bmse000866 1 H21 H ? ? ? ? 4.8059 -1.4050 bmse000866 1 H22 H ? ? ? ? 2.0000 0.2150 bmse000866 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 bmse000866 1 C2 C2 BMRB bmse000866 1 C3 C3 BMRB bmse000866 1 C4 C4 BMRB bmse000866 1 O5 O5 BMRB bmse000866 1 C6 C6 BMRB bmse000866 1 C7 C7 BMRB bmse000866 1 N8 N8 BMRB bmse000866 1 O9 O9 BMRB bmse000866 1 H10 H10 BMRB bmse000866 1 H11 H11 BMRB bmse000866 1 H12 H12 BMRB bmse000866 1 H13 H13 BMRB bmse000866 1 H14 H14 BMRB bmse000866 1 H15 H15 BMRB bmse000866 1 H16 H16 BMRB bmse000866 1 H17 H17 BMRB bmse000866 1 H18 H18 BMRB bmse000866 1 H19 H19 BMRB bmse000866 1 H20 H20 BMRB bmse000866 1 H21 H21 BMRB bmse000866 1 H22 H22 BMRB bmse000866 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 ? bmse000866 1 2 covalent SING C1 C6 ? bmse000866 1 3 covalent SING C1 H10 ? bmse000866 1 4 covalent SING C1 H11 ? bmse000866 1 5 covalent SING C2 C3 ? bmse000866 1 6 covalent SING C2 C7 ? bmse000866 1 7 covalent SING C2 H12 ? bmse000866 1 8 covalent SING C3 C4 ? bmse000866 1 9 covalent SING C3 N8 ? bmse000866 1 10 covalent SING C3 H13 ? bmse000866 1 11 covalent DOUB C4 O5 ? bmse000866 1 12 covalent SING C4 O9 ? bmse000866 1 13 covalent SING C6 H14 ? bmse000866 1 14 covalent SING C6 H15 ? bmse000866 1 15 covalent SING C6 H16 ? bmse000866 1 16 covalent SING C7 H17 ? bmse000866 1 17 covalent SING C7 H18 ? bmse000866 1 18 covalent SING C7 H19 ? bmse000866 1 19 covalent SING N8 H20 ? bmse000866 1 20 covalent SING N8 H21 ? bmse000866 1 21 covalent SING O9 H22 ? bmse000866 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 134228433 sid ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PubChem 149247 sid ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PubChem 6306 cid ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PubChem 3697 sid ? L-Isoleucine ? "matching entry" ? bmse000866 1 no KEGG C00407 "compound ID" ? L-Isoleucine ? "matching entry" ? bmse000866 1 no "CAS Registry" 7004-09-3 "registry number" ? L-Isoleucine ? "matching entry" ? bmse000866 1 no "CAS Registry" 73-32-5 "registry number" ? L-Isoleucine ? "matching entry" ? bmse000866 1 no CHEBI 17191 ? ? L-Isoleucine ? "matching entry" ? bmse000866 1 no NSC 46708 ? ? L-Isoleucine ? "matching entry" ? bmse000866 1 no CCRIS 5229 ? ? L-Isoleucine ? "matching entry" ? bmse000866 1 no EINECS 200-798-2 ? ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PDB ILE "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PDB ILE_LFOH "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000866 1 no PDB ILE_LFZW "Chemical Component" ? L-Isoleucine ? "matching entry" ? bmse000866 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 bmse000866 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000866 _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 ? bmse000866 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000866 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000866 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000866 1 5 DSS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000866 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 bmse000866 _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 bmse000866 1 temperature 298 ? K bmse000866 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000866 _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" ? ? bmse000866 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000866 1 Processing bmse000866 1 "Data analysis" bmse000866 1 "Peak picking" bmse000866 1 stop_ save_ save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000866 _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 bmse000866 _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 ? ? bmse000866 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 1 3 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 1 4 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 1 5 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 1 6 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 1 7 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 ? ? bmse000866 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/bmse000866/1H/* "Time-domain (raw spectral data)" ? bmse000866 1 1 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H/00.png "Spectral image" ? bmse000866 1 1 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H/01.png "Spectral image" ? bmse000866 1 1 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H/02.png "Spectral image" ? bmse000866 1 2 standards/L_isoleucine/nmr/bmse000866/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000866 1 2 standards/L_isoleucine/nmr/bmse000866/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000866 1 2 standards/L_isoleucine/nmr/bmse000866/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000866 1 3 standards/L_isoleucine/nmr/bmse000866/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000866 1 3 standards/L_isoleucine/nmr/bmse000866/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000866 1 3 standards/L_isoleucine/nmr/bmse000866/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000866 1 4 standards/L_isoleucine/nmr/bmse000866/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000866 1 4 standards/L_isoleucine/nmr/bmse000866/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000866 1 4 standards/L_isoleucine/nmr/bmse000866/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000866 1 5 standards/L_isoleucine/nmr/bmse000866/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000866 1 5 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000866 1 5 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000866 1 6 standards/L_isoleucine/nmr/bmse000866/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000866 1 6 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000866 1 6 standards/L_isoleucine/nmr/bmse000866/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000866 1 7 standards/L_isoleucine/nmr/bmse000866/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000866 1 7 standards/L_isoleucine/nmr/bmse000866/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000866 1 7 standards/L_isoleucine/nmr/bmse000866/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000866 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 bmse000866 _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 ? ? ? bmse000866 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000866 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 bmse000866 _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 bmse000041' 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 ? bmse000866 1 2 1 1 1 C2 C 13 38.614 ? ? 1 ? ? ? C2 ? bmse000866 1 3 1 1 1 C3 C 13 62.249 ? ? 1 ? ? ? C3 ? bmse000866 1 4 1 1 1 C4 C 13 176.972 ? ? 1 ? ? ? C4 ? bmse000866 1 5 1 1 1 C6 C 13 13.834 ? ? 1 ? ? ? C6 ? bmse000866 1 6 1 1 1 C7 C 13 17.411 ? ? 1 ? ? ? C7 ? bmse000866 1 7 1 1 1 H10 H 1 1.458 ? ? 2 ? ? ? H10 ? bmse000866 1 8 1 1 1 H10 H 1 1.249 ? ? 2 ? ? ? H10 ? bmse000866 1 9 1 1 1 H11 H 1 1.458 ? ? 2 ? ? ? H11 ? bmse000866 1 10 1 1 1 H11 H 1 1.249 ? ? 2 ? ? ? H11 ? bmse000866 1 11 1 1 1 H12 H 1 1.969 ? ? 1 ? ? ? H12 ? bmse000866 1 12 1 1 1 H13 H 1 3.657 ? ? 1 ? ? ? H13 ? bmse000866 1 13 1 1 1 H14 H 1 0.927 ? ? 1 ? ? ? H14 ? bmse000866 1 14 1 1 1 H15 H 1 0.927 ? ? 1 ? ? ? H15 ? bmse000866 1 15 1 1 1 H16 H 1 0.927 ? ? 1 ? ? ? H16 ? bmse000866 1 16 1 1 1 H17 H 1 0.998 ? ? 1 ? ? ? H17 ? bmse000866 1 17 1 1 1 H18 H 1 0.998 ? ? 1 ? ? ? H18 ? bmse000866 1 18 1 1 1 H19 H 1 0.998 ? ? 1 ? ? ? H19 ? bmse000866 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 bmse000866 1 1 9 bmse000866 1 2 8 bmse000866 1 2 10 bmse000866 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 bmse000866 _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 ? ? bmse000866 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 ? ? bmse000866 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 ? ? bmse000866 1 2 ? ? bmse000866 1 3 ? ? bmse000866 1 4 ? ? bmse000866 1 5 ? ? bmse000866 1 6 ? ? bmse000866 1 7 ? ? bmse000866 1 8 ? ? bmse000866 1 9 ? ? bmse000866 1 10 ? ? bmse000866 1 11 ? ? bmse000866 1 12 ? ? bmse000866 1 13 ? ? bmse000866 1 14 ? ? bmse000866 1 15 ? ? bmse000866 1 16 ? ? bmse000866 1 17 ? ? bmse000866 1 18 ? ? bmse000866 1 19 ? ? bmse000866 1 20 ? ? bmse000866 1 21 ? ? bmse000866 1 22 ? ? bmse000866 1 23 ? ? bmse000866 1 24 ? ? bmse000866 1 25 ? ? bmse000866 1 26 ? ? bmse000866 1 27 ? ? bmse000866 1 28 ? ? bmse000866 1 29 ? ? bmse000866 1 30 ? ? bmse000866 1 31 ? ? bmse000866 1 32 ? ? bmse000866 1 33 ? ? bmse000866 1 34 ? ? bmse000866 1 35 ? ? bmse000866 1 36 ? ? bmse000866 1 37 ? ? bmse000866 1 38 ? ? bmse000866 1 39 ? ? bmse000866 1 40 ? ? bmse000866 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 4.17 ? Height bmse000866 1 2 4.24 ? Height bmse000866 1 3 0.12 ? Height bmse000866 1 4 0.24 ? Height bmse000866 1 5 0.44 ? Height bmse000866 1 6 0.75 ? Height bmse000866 1 7 0.78 ? Height bmse000866 1 8 0.94 ? Height bmse000866 1 9 0.99 ? Height bmse000866 1 10 1.01 ? Height bmse000866 1 11 0.97 ? Height bmse000866 1 12 0.81 ? Height bmse000866 1 13 0.82 ? Height bmse000866 1 14 0.50 ? Height bmse000866 1 15 0.29 ? Height bmse000866 1 16 0.14 ? Height bmse000866 1 17 0.24 ? Height bmse000866 1 18 0.29 ? Height bmse000866 1 19 0.80 ? Height bmse000866 1 20 0.96 ? Height bmse000866 1 21 0.99 ? Height bmse000866 1 22 1.44 ? Height bmse000866 1 23 1.11 ? Height bmse000866 1 24 1.20 ? Height bmse000866 1 25 1.00 ? Height bmse000866 1 26 0.42 ? Height bmse000866 1 27 0.33 ? Height bmse000866 1 28 0.29 ? Height bmse000866 1 29 1.00 ? Height bmse000866 1 30 1.24 ? Height bmse000866 1 31 1.11 ? Height bmse000866 1 32 1.04 ? Height bmse000866 1 33 1.20 ? Height bmse000866 1 34 0.98 ? Height bmse000866 1 35 1.00 ? Height bmse000866 1 36 0.85 ? Height bmse000866 1 37 0.29 ? Height bmse000866 1 38 15.00 ? Height bmse000866 1 39 14.68 ? Height bmse000866 1 40 14.56 ? Height bmse000866 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 3.6630 ? bmse000866 1 2 1 3.6564 ? bmse000866 1 3 1 2.0061 ? bmse000866 1 4 1 1.9986 ? bmse000866 1 5 1 1.9944 ? bmse000866 1 6 1 1.9871 ? bmse000866 1 7 1 1.9828 ? bmse000866 1 8 1 1.9794 ? bmse000866 1 9 1 1.9756 ? bmse000866 1 10 1 1.9717 ? bmse000866 1 11 1 1.9679 ? bmse000866 1 12 1 1.9645 ? bmse000866 1 13 1 1.9601 ? bmse000866 1 14 1 1.9528 ? bmse000866 1 15 1 1.9488 ? bmse000866 1 16 1 1.9412 ? bmse000866 1 17 1 1.4947 ? bmse000866 1 18 1 1.4865 ? bmse000866 1 19 1 1.4823 ? bmse000866 1 20 1 1.4740 ? bmse000866 1 21 1 1.4701 ? bmse000866 1 22 1 1.4607 ? bmse000866 1 23 1 1.4517 ? bmse000866 1 24 1 1.4476 ? bmse000866 1 25 1 1.4394 ? bmse000866 1 26 1 1.4353 ? bmse000866 1 27 1 1.4271 ? bmse000866 1 28 1 1.2895 ? bmse000866 1 29 1 1.2771 ? bmse000866 1 30 1 1.2648 ? bmse000866 1 31 1 1.2618 ? bmse000866 1 32 1 1.2543 ? bmse000866 1 33 1 1.2495 ? bmse000866 1 34 1 1.2423 ? bmse000866 1 35 1 1.2390 ? bmse000866 1 36 1 1.2269 ? bmse000866 1 37 1 1.2146 ? bmse000866 1 38 1 1.0074 ? bmse000866 1 39 1 0.9957 ? bmse000866 1 40 1 0.9301 ? bmse000866 1 stop_ save_