data_bmse000041 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000041 _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.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 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000041 3 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000041 4 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000041 5 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000041 6 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000041 7 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000041 8 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000041 9 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000041 10 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000041 11 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000041 12 2010-11-30 2006-02-23 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000041 13 2011-01-28 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000041 14 2011-01-28 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000041 15 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000041 16 2011-03-28 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000041 17 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000041 18 2011-07-07 2006-02-23 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000041 19 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000041 20 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-isoleucine for database consistency' bmse000041 21 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000041 22 2012-07-16 2006-02-23 update BMRB 'removed existing assignments, existing spectral peaks' bmse000041 23 2012-07-16 2006-02-23 update BMRB 'Updating transitions; fixed peak description' bmse000041 24 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000041 25 2012-07-26 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000041 26 2012-09-12 2006-02-23 update BMRB 'Fixed erroneous sample label for 2mM 1H spectral loop' bmse000041 27 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164889 to database loop' bmse000041 28 2012-09-18 2006-02-23 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000041 29 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000041 30 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000041 31 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000041 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _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_ ############################################# # Molecular system (assembly) description # ############################################# 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.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.Entry_ID _Entity_assembly.Assembly_ID 1 L_isoleucine 1 $L_isoleucine yes native no no bmse000041 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_isoleucine _Entity.Sf_category entity _Entity.Sf_framecode L_isoleucine _Entity.Entry_ID bmse000041 _Entity.ID 1 _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_ #################### # Natural source # #################### 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.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _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_ ######################### # Experimental source # ######################### 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L_isoleucine 'chemical synthesis' bmse000041 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# 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.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.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 bmse000041.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000041.mol _Chem_comp.Struct_file_format mol 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID 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 INCHI na na bmse000041 1 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 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C3 C 6.0010 -0.0950 1 bmse000041 1 C4 C 5.1350 0.4050 2 bmse000041 1 C5 C 4.2690 -0.0950 3 bmse000041 1 C6 C 3.4030 0.4050 4 bmse000041 1 O8 O 3.4030 1.4050 5 bmse000041 1 C1 C 6.8671 0.4050 6 bmse000041 1 C2 C 5.1350 1.4050 7 bmse000041 1 N7 N 4.2690 -1.0950 8 bmse000041 1 O9 O 2.5369 -0.0950 9 bmse000041 1 H16 H 5.6025 -0.5699 10 bmse000041 1 H17 H 6.3996 -0.5699 11 bmse000041 1 H18 H 5.6719 0.7150 12 bmse000041 1 H19 H 4.8059 -0.4050 13 bmse000041 1 H12 H 7.1771 -0.1319 14 bmse000041 1 H11 H 7.4040 0.7150 15 bmse000041 1 H10 H 6.5571 0.9419 16 bmse000041 1 H14 H 5.7550 1.4050 17 bmse000041 1 H13 H 5.1350 2.0250 18 bmse000041 1 H15 H 4.5150 1.4050 19 bmse000041 1 H20 H 3.7321 -1.4050 20 bmse000041 1 H21 H 4.8059 -1.4050 21 bmse000041 1 H22 H 2.0000 0.2150 22 bmse000041 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C3 C1 BMRB bmse000041 1 C4 C2 BMRB bmse000041 1 C5 C3 BMRB bmse000041 1 C6 C4 BMRB bmse000041 1 O8 O5 BMRB bmse000041 1 C1 C6 BMRB bmse000041 1 C2 C7 BMRB bmse000041 1 N7 N8 BMRB bmse000041 1 O9 O9 BMRB bmse000041 1 H16 H10 BMRB bmse000041 1 H17 H11 BMRB bmse000041 1 H18 H12 BMRB bmse000041 1 H19 H13 BMRB bmse000041 1 H12 H14 BMRB bmse000041 1 H11 H15 BMRB bmse000041 1 H10 H16 BMRB bmse000041 1 H14 H17 BMRB bmse000041 1 H13 H18 BMRB bmse000041 1 H15 H19 BMRB bmse000041 1 H20 H20 BMRB bmse000041 1 H21 H21 BMRB bmse000041 1 H22 H22 BMRB bmse000041 1 C3 C3 ALATIS bmse000041 1 C4 C4 ALATIS bmse000041 1 C5 C5 ALATIS bmse000041 1 C6 C6 ALATIS bmse000041 1 O8 O8 ALATIS bmse000041 1 C1 C1 ALATIS bmse000041 1 C2 C2 ALATIS bmse000041 1 N7 N7 ALATIS bmse000041 1 O9 O9 ALATIS bmse000041 1 H16 H16 ALATIS bmse000041 1 H17 H17 ALATIS bmse000041 1 H18 H18 ALATIS bmse000041 1 H19 H19 ALATIS bmse000041 1 H12 H12 ALATIS bmse000041 1 H11 H11 ALATIS bmse000041 1 H10 H10 ALATIS bmse000041 1 H14 H14 ALATIS bmse000041 1 H13 H13 ALATIS bmse000041 1 H15 H15 ALATIS bmse000041 1 H20 H20 ALATIS bmse000041 1 H21 H21 ALATIS bmse000041 1 H22 H22 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C3 C4 bmse000041 1 2 covalent SING C3 C1 bmse000041 1 3 covalent SING C3 H16 bmse000041 1 4 covalent SING C3 H17 bmse000041 1 5 covalent SING C4 C5 bmse000041 1 6 covalent SING C4 C2 bmse000041 1 7 covalent SING C4 H18 bmse000041 1 8 covalent SING C5 C6 bmse000041 1 9 covalent SING C5 N7 bmse000041 1 10 covalent SING C5 H19 bmse000041 1 11 covalent DOUB C6 O8 bmse000041 1 12 covalent SING C6 O9 bmse000041 1 13 covalent SING C1 H12 bmse000041 1 14 covalent SING C1 H11 bmse000041 1 15 covalent SING C1 H10 bmse000041 1 16 covalent SING C2 H14 bmse000041 1 17 covalent SING C2 H13 bmse000041 1 18 covalent SING C2 H15 bmse000041 1 19 covalent SING N7 H20 bmse000041 1 20 covalent SING N7 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _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_ ####################### # Sample conditions # ####################### 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_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_ ############################ # Computer software used # ############################ 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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## 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_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000041 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000041 1 1 00.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000041 1 1 01.png image/png nmr/set02/spectra/1H 'Spectral image' bmse000041 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000041 1 2 00.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000041 1 2 01.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000041 1 2 02.png image/png nmr/set03/spectra/1H 'Spectral image' bmse000041 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000041 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000041 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000041 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000041 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000041 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000041 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000041 1 6 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000041 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000041 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000041 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000041 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000041 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000041 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000041 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000041 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000041 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000041 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 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.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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 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.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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 27.174 1 C1 bmse000041 1 2 1 1 1 C4 C 13 38.614 1 C2 bmse000041 1 3 1 1 1 C5 C 13 62.249 1 C3 bmse000041 1 4 1 1 1 C6 C 13 176.972 1 C4 bmse000041 1 5 1 1 1 C1 C 13 13.834 1 C6 bmse000041 1 6 1 1 1 C2 C 13 17.411 1 C7 bmse000041 1 7 1 1 1 H16 H 1 1.458 2 H10 bmse000041 1 8 1 1 1 H16 H 1 1.249 2 H10 bmse000041 1 9 1 1 1 H17 H 1 1.458 2 H11 bmse000041 1 10 1 1 1 H17 H 1 1.249 2 H11 bmse000041 1 11 1 1 1 H18 H 1 1.969 1 H12 bmse000041 1 12 1 1 1 H19 H 1 3.657 1 H13 bmse000041 1 13 1 1 1 H12 H 1 0.927 1 H14 bmse000041 1 14 1 1 1 H11 H 1 0.927 1 H15 bmse000041 1 15 1 1 1 H10 H 1 0.927 1 H16 bmse000041 1 16 1 1 1 H14 H 1 0.998 1 H17 bmse000041 1 17 1 1 1 H13 H 1 0.998 1 H18 bmse000041 1 18 1 1 1 H15 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_ ######################### # Spectral peak lists # ######################### 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 1 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 2 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 3 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.657 1 1 1 1 H19 bmse000041 3 2 1 1.969 1 1 1 1 H18 bmse000041 3 3 1 1.458 1 1 1 1 H16 bmse000041 3 3 1 1.458 1 1 1 1 H17 bmse000041 3 4 1 1.249 1 1 1 1 H16 bmse000041 3 4 1 1.249 1 1 1 1 H17 bmse000041 3 5 1 0.998 1 1 1 1 H14 bmse000041 3 5 1 0.998 1 1 1 1 H13 bmse000041 3 5 1 0.998 1 1 1 1 H15 bmse000041 3 6 1 0.927 1 1 1 1 H12 bmse000041 3 6 1 0.927 1 1 1 1 H11 bmse000041 3 6 1 0.927 1 1 1 1 H10 bmse000041 3 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 4 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 176.972 1 1 1 1 C6 bmse000041 4 2 1 62.249 1 1 1 1 C5 bmse000041 4 3 1 38.614 1 1 1 1 C4 bmse000041 4 4 1 27.174 1 1 1 1 C3 bmse000041 4 5 1 17.411 1 1 1 1 C2 bmse000041 4 6 1 13.834 1 1 1 1 C1 bmse000041 4 stop_ loop_ _Spectral_transition.ID _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.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.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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 5 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 62.250 1 1 1 1 C5 bmse000041 5 2 1 38.618 1 1 1 1 C4 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 6 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 62.249 1 1 1 1 C5 bmse000041 6 2 1 38.617 1 1 1 1 C4 bmse000041 6 3 1 27.176 1 1 1 1 C3 bmse000041 6 4 1 17.412 1 1 1 1 C2 bmse000041 6 5 1 13.836 1 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000041 7 stop_ loop_ _Peak.ID _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.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.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.655 1 1 1 1 H19 bmse000041 7 1 2 62.277 1 1 1 1 C5 bmse000041 7 2 1 1.967 1 1 1 1 H18 bmse000041 7 2 2 38.674 1 1 1 1 C4 bmse000041 7 3 1 1.455 1 1 1 1 H16 bmse000041 7 3 1 1.455 1 1 1 1 H17 bmse000041 7 3 2 27.178 1 1 1 1 C3 bmse000041 7 4 1 1.247 1 1 1 1 H16 bmse000041 7 4 1 1.247 1 1 1 1 H17 bmse000041 7 4 2 27.214 1 1 1 1 C3 bmse000041 7 5 1 0.998 1 1 1 1 H14 bmse000041 7 5 1 0.998 1 1 1 1 H13 bmse000041 7 5 1 0.998 1 1 1 1 H15 bmse000041 7 5 2 17.431 1 1 1 1 C2 bmse000041 7 6 1 0.925 1 1 1 1 H12 bmse000041 7 6 1 0.925 1 1 1 1 H11 bmse000041 7 6 1 0.925 1 1 1 1 H10 bmse000041 7 6 2 13.825 1 1 1 1 C1 bmse000041 7 7 1 0.925 1 1 1 1 H12 bmse000041 7 7 1 0.925 1 1 1 1 H11 bmse000041 7 7 1 0.925 1 1 1 1 H10 bmse000041 7 7 2 27.206 1 1 1 1 C3 bmse000041 7 8 1 1.974 1 1 1 1 H18 bmse000041 7 8 2 17.521 1 1 1 1 C2 bmse000041 7 9 1 0.989 1 1 1 1 H14 bmse000041 7 9 1 0.989 1 1 1 1 H13 bmse000041 7 9 1 0.989 1 1 1 1 H15 bmse000041 7 9 2 38.397 1 1 1 1 C4 bmse000041 7 stop_ save_