data_bmse000868 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000868 _Entry.Title L_tryptophan _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.DOI 10.13018/BMSE000868 _Entry.BMRB_internal_directory_name L_tryptophan 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. ? bmse000868 2 Mark Anderson M. E. bmse000868 3 John Markley J. L. bmse000868 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 bmse000868 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000868 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000868 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse000868 '1H chemical shifts' 10 bmse000868 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' bmse000868 2 2011-12-08 2011-11-08 update BMRB 'Changing chemcomp name from L-tryptophan for database consistency' bmse000868 3 2011-12-14 2011-11-08 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000868 4 2012-09-13 2011-11-08 update BMRB 'Added PubChem SID 134228435 to database loop' bmse000868 5 2012-09-18 2011-11-08 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000868 6 2012-10-12 2011-11-08 update BMRB 'Set assigned_chemical_shifts with data from bmse000050' bmse000868 7 2012-10-17 2011-11-08 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000868 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000868 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000868 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000868 _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. bmse000868 1 2 T. Barrett T. ? bmse000868 1 3 D. Benson D. A. bmse000868 1 4 S. Bryant S. H. bmse000868 1 5 K. Canese K. ? bmse000868 1 6 V. Chetvenin V. ? bmse000868 1 7 D. Church D. M. bmse000868 1 8 M. DiCuccio M. ? bmse000868 1 9 R. Edgar R. ? bmse000868 1 10 S. Federhen S. ? bmse000868 1 11 L. Geer L. Y. bmse000868 1 12 W. Helmberg W. ? bmse000868 1 13 Y. Kapustin Y. ? bmse000868 1 14 D. Kenton D. L. bmse000868 1 15 O. Khovayko O. ? bmse000868 1 16 D. Lipman D. J. bmse000868 1 17 T. Madden T. L. bmse000868 1 18 D. Maglott D. R. bmse000868 1 19 J. Ostell J. ? bmse000868 1 20 K. Pruitt K. D. bmse000868 1 21 G. Schuler G. D. bmse000868 1 22 L. Schriml L. M. bmse000868 1 23 E. Sequeira E. ? bmse000868 1 24 S. Sherry S. T. bmse000868 1 25 K. Sirotkin K. ? bmse000868 1 26 A. Souvorov A. ? bmse000868 1 27 G. Starchenko G. ? bmse000868 1 28 T. Suzek T. O. bmse000868 1 29 R. Tatusov R. ? bmse000868 1 30 T. Tatusova T. A. bmse000868 1 31 L. Bagner L. ? bmse000868 1 32 E. Yaschenko E. ? bmse000868 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000868 _Assembly.ID 1 _Assembly.Name L-Tryptophan _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_tryptophan 1 $L_tryptophan yes native no no bmse000868 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_tryptophan _Entity.Sf_category entity _Entity.Sf_framecode L_tryptophan _Entity.Entry_ID bmse000868 _Entity.ID 1 _Entity.Name L-tryptophan _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 bmse000868 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 bmse000868 _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_tryptophan n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000868 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 bmse000868 _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_tryptophan 'chemical synthesis' bmse000868 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 bmse000868 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Tryptophan _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.2251800000 _Chem_comp.Formula_mono_iso_wt_nat 204.08987764 _Chem_comp.Formula_mono_iso_wt_13C 215.126780856 _Chem_comp.Formula_mono_iso_wt_15N 206.083947426 _Chem_comp.Formula_mono_iso_wt_13C_15N 217.120850642 _Chem_comp.Image_file_name bmse000868.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000868.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 '(S)-alpha-Amino-1H-indole-3-propanoic acid' synonym bmse000868 1 Trofan synonym bmse000868 1 1H-Indole-3-alanine synonym bmse000868 1 "alpha'-Amino-3-indolepropionic acid" synonym bmse000868 1 '(S)-alpha-Amino-beta-(3-indolyl)-propionic acid' synonym bmse000868 1 L-Trp synonym bmse000868 1 L-Tryptophan synonym bmse000868 1 (L)-TRYPTOPHAN synonym bmse000868 1 'Triptofano [Spanish]' synonym bmse000868 1 (S)-Tryptophan synonym bmse000868 1 'Tryptophanum [Latin]' synonym bmse000868 1 1-beta-3-Indolylalanine synonym bmse000868 1 L-Tryptofan synonym bmse000868 1 Tryptacin synonym bmse000868 1 3-Indol-3-ylalanine synonym bmse000868 1 Optimax synonym bmse000868 1 Kalma synonym bmse000868 1 L-beta-3-Indolylalanine synonym bmse000868 1 L-Tryptophane synonym bmse000868 1 'tryptophan (H-3)' synonym bmse000868 1 'Tryptophane [French]' synonym bmse000868 1 'L-alpha-Aminoindole-3-propionic acid' synonym bmse000868 1 1beta-3-Indolylalanine synonym bmse000868 1 'Tryptophan, L-' synonym bmse000868 1 Tryptophan synonym bmse000868 1 Tryptophane synonym bmse000868 1 Indole-3-alanine synonym bmse000868 1 '1H-Indole-3-propanoic acid, alpha-amino-, (S)-' synonym bmse000868 1 '1H-Indole-3-alanine, (S)-' synonym bmse000868 1 Pacitron synonym bmse000868 1 '(S)-alpha-Aminoindole-3-propionic acid' synonym bmse000868 1 'Propionic acid, 2-amino-3-indol-3-yl-' synonym bmse000868 1 'alpha-Amino-3-indolepropionic acid, L-' synonym bmse000868 1 'Tryptophan (VAN)' synonym bmse000868 1 TRP synonym bmse000868 1 'Indole-3-propionic acid, alpha-amino-' synonym bmse000868 1 'L-Alanine, 3-(1H-indol-3-yl)-' synonym bmse000868 1 '2-Amino-3-indolylpropanoic acid' synonym bmse000868 1 '1H-Indole-3-alanine (VAN)' synonym bmse000868 1 Ardeytropin synonym bmse000868 1 'Alanine, 3-indol-3-yl-' synonym bmse000868 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/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 ; INCHI na na bmse000868 1 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 INCHI ALATIS 3.003 bmse000868 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-(1H-indol-3-yl)propanoic acid' IUPAC bmse000868 1 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' IUPAC_TRADITIONAL bmse000868 1 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' IUPAC_CAS bmse000868 1 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' IUPAC_OPENEYE bmse000868 1 '(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid' IUPAC_SYSTEMATIC bmse000868 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N bmse000868 1 canonical C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N bmse000868 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 C1 C 2.0000 -0.6567 1 bmse000868 1 C2 C 2.0000 -1.6567 2 bmse000868 1 C3 C 2.8660 -0.1567 3 bmse000868 1 C4 C 2.8660 -2.1567 4 bmse000868 1 C6 C 5.2619 -1.1567 5 bmse000868 1 C5 C 4.9889 0.5985 6 bmse000868 1 C8 C 3.7321 -0.6567 7 bmse000868 1 C10 C 3.7321 -1.6567 8 bmse000868 1 C7 C 4.6783 -0.3520 9 bmse000868 1 C9 C 5.9674 0.8047 10 bmse000868 1 C11 C 6.2781 1.7553 11 bmse000868 1 N12 N 6.6353 0.0604 12 bmse000868 1 N13 N 4.6783 -1.9615 13 bmse000868 1 O14 O 7.2566 1.9615 14 bmse000868 1 O15 O 5.6103 2.4996 15 bmse000868 1 H16 H 1.4631 -0.3467 16 bmse000868 1 H17 H 1.4631 -1.9667 17 bmse000868 1 H18 H 2.8660 0.4633 18 bmse000868 1 H19 H 2.8660 -2.7767 19 bmse000868 1 H22 H 5.8819 -1.1567 20 bmse000868 1 H20 H 4.9684 1.2182 21 bmse000868 1 H21 H 4.3751 0.6859 22 bmse000868 1 H23 H 5.7748 0.2154 23 bmse000868 1 H24 H 7.2420 0.1883 24 bmse000868 1 H25 H 6.4427 -0.5289 25 bmse000868 1 H26 H 4.8709 -2.5508 26 bmse000868 1 H27 H 7.4492 2.5508 27 bmse000868 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 bmse000868 1 C2 C2 BMRB bmse000868 1 C3 C3 BMRB bmse000868 1 C4 C4 BMRB bmse000868 1 C6 C5 BMRB bmse000868 1 C5 C6 BMRB bmse000868 1 C8 C7 BMRB bmse000868 1 C10 C8 BMRB bmse000868 1 C7 C9 BMRB bmse000868 1 C9 C10 BMRB bmse000868 1 C11 C11 BMRB bmse000868 1 N12 N12 BMRB bmse000868 1 N13 N13 BMRB bmse000868 1 O14 O14 BMRB bmse000868 1 O15 O15 BMRB bmse000868 1 H16 H16 BMRB bmse000868 1 H17 H17 BMRB bmse000868 1 H18 H18 BMRB bmse000868 1 H19 H19 BMRB bmse000868 1 H22 H20 BMRB bmse000868 1 H20 H21 BMRB bmse000868 1 H21 H22 BMRB bmse000868 1 H23 H23 BMRB bmse000868 1 H24 H24 BMRB bmse000868 1 H25 H25 BMRB bmse000868 1 H26 H26 BMRB bmse000868 1 H27 H27 BMRB bmse000868 1 C1 C1 ALATIS bmse000868 1 C2 C2 ALATIS bmse000868 1 C3 C3 ALATIS bmse000868 1 C4 C4 ALATIS bmse000868 1 C6 C6 ALATIS bmse000868 1 C5 C5 ALATIS bmse000868 1 C8 C8 ALATIS bmse000868 1 C10 C10 ALATIS bmse000868 1 C7 C7 ALATIS bmse000868 1 C9 C9 ALATIS bmse000868 1 C11 C11 ALATIS bmse000868 1 N12 N12 ALATIS bmse000868 1 N13 N13 ALATIS bmse000868 1 O14 O14 ALATIS bmse000868 1 O15 O15 ALATIS bmse000868 1 H16 H16 ALATIS bmse000868 1 H17 H17 ALATIS bmse000868 1 H18 H18 ALATIS bmse000868 1 H19 H19 ALATIS bmse000868 1 H22 H22 ALATIS bmse000868 1 H20 H20 ALATIS bmse000868 1 H21 H21 ALATIS bmse000868 1 H23 H23 ALATIS bmse000868 1 H24 H24 ALATIS bmse000868 1 H25 H25 ALATIS bmse000868 1 H26 H26 ALATIS bmse000868 1 H27 H27 ALATIS bmse000868 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 DOUB C1 C2 bmse000868 1 2 covalent SING C1 C3 bmse000868 1 3 covalent SING C1 H16 bmse000868 1 4 covalent SING C2 C4 bmse000868 1 5 covalent SING C2 H17 bmse000868 1 6 covalent DOUB C3 C8 bmse000868 1 7 covalent SING C3 H18 bmse000868 1 8 covalent DOUB C4 C10 bmse000868 1 9 covalent SING C4 H19 bmse000868 1 10 covalent DOUB C6 C7 bmse000868 1 11 covalent SING C6 N13 bmse000868 1 12 covalent SING C6 H22 bmse000868 1 13 covalent SING C5 C7 bmse000868 1 14 covalent SING C5 C9 bmse000868 1 15 covalent SING C5 H20 bmse000868 1 16 covalent SING C5 H21 bmse000868 1 17 covalent SING C8 C10 bmse000868 1 18 covalent SING C8 C7 bmse000868 1 19 covalent SING C10 N13 bmse000868 1 20 covalent SING C9 C11 bmse000868 1 21 covalent SING C9 N12 bmse000868 1 22 covalent SING C9 H23 bmse000868 1 23 covalent SING C11 O14 bmse000868 1 24 covalent DOUB C11 O15 bmse000868 1 25 covalent SING N12 H24 bmse000868 1 26 covalent SING N12 H25 bmse000868 1 27 covalent SING N13 H26 bmse000868 1 28 covalent SING O14 H27 bmse000868 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 134228435 sid L-Tryptophan 'matching entry' bmse000868 1 no PubChem 149244 sid L-Tryptophan 'matching entry' bmse000868 1 no PubChem 6305 cid L-Tryptophan 'matching entry' bmse000868 1 no PubChem 3378 sid L-Tryptophan 'matching entry' bmse000868 1 no KEGG C00078 'compound ID' L-Tryptophan 'matching entry' bmse000868 1 no 'CAS Registry' 6912-86-3 'registry number' L-Tryptophan 'matching entry' bmse000868 1 no 'CAS Registry' 73-22-3 'registry number' L-Tryptophan 'matching entry' bmse000868 1 no 'CAS Registry' 80206-30-0 'registry number' L-Tryptophan 'matching entry' bmse000868 1 no CHEBI 16828 ? L-Tryptophan 'matching entry' bmse000868 1 no NSC 13119 ? L-Tryptophan 'matching entry' bmse000868 1 no CCRIS 617 ? L-Tryptophan 'matching entry' bmse000868 1 no EINECS 200-795-6 ? L-Tryptophan 'matching entry' bmse000868 1 no HSDB 4142 ? L-Tryptophan 'matching entry' bmse000868 1 no PDB LTR 'Chemical Component' L-Tryptophan 'matching entry' bmse000868 1 no PDB TRP 'Chemical Component' L-Tryptophan 'matching entry' bmse000868 1 no PDB TRP_LFOH 'Chemical Component' L-Tryptophan 'matching entry' bmse000868 1 no PDB TRP_LFZW 'Chemical Component' L-Tryptophan 'matching entry' bmse000868 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 bmse000868 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000868 _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-Tryptophan 'natural abundance' 1 $L_tryptophan Solute saturated mM sigma L-Tryptophan bmse000868 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000868 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000868 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000868 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000868 1 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 bmse000868 _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 bmse000868 1 temperature 298 K bmse000868 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000868 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000868 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000868 1 Processing bmse000868 1 'Data analysis' bmse000868 1 'Peak picking' bmse000868 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_600 _NMR_spectrometer.Entry_ID bmse000868 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000868 _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' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 3 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 4 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 5 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 6 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 1 7 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_600 bmse000868 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/set01/ 'NMR experiment directory' bmse000868 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000868 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000868 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000868 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000868 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000868 1 2 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000868 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 3 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000868 1 3 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000868 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 4 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000868 1 4 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000868 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 5 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000868 1 5 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000868 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 6 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000868 1 6 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000868 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000868 1 7 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000868 1 7 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000868 1 7 02.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000868 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 bmse000868 _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 bmse000868 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000868 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 bmse000868 _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.Details 'The chemical shift assignments have been taken from BMRB entry bmse000050' 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 C1 C 13 122.396 1 C1 bmse000868 1 2 1 1 1 C2 C 13 124.9304 1 C2 bmse000868 1 3 1 1 1 C3 C 13 121.2524 1 C3 bmse000868 1 4 1 1 1 C4 C 13 114.8363 1 C4 bmse000868 1 5 1 1 1 C5 C 13 29.2376 1 C6 bmse000868 1 6 1 1 1 C6 C 13 127.9546 1 C5 bmse000868 1 7 1 1 1 C7 C 13 110.55 1 C9 bmse000868 1 8 1 1 1 C8 C 13 129.6 1 C7 bmse000868 1 9 1 1 1 C9 C 13 57.8071 1 C10 bmse000868 1 10 1 1 1 C10 C 13 139.11 1 C8 bmse000868 1 11 1 1 1 C11 C 13 177.34 1 C11 bmse000868 1 12 1 1 1 H16 H 1 7.1964 1 H16 bmse000868 1 13 1 1 1 H17 H 1 7.2789 1 H17 bmse000868 1 14 1 1 1 H18 H 1 7.726 1 H18 bmse000868 1 15 1 1 1 H19 H 1 7.5336 1 H19 bmse000868 1 16 1 1 1 H20 H 1 3.3054 2 H21 bmse000868 1 17 1 1 1 H21 H 1 3.4818 2 H22 bmse000868 1 18 1 1 1 H22 H 1 7.3088 1 H20 bmse000868 1 19 1 1 1 H23 H 1 4.046 1 H23 bmse000868 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000868 _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 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' 9615.38461538462 bmse000868 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 bmse000868 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000868 1 2 bmse000868 1 3 bmse000868 1 4 bmse000868 1 5 bmse000868 1 6 bmse000868 1 7 bmse000868 1 8 bmse000868 1 9 bmse000868 1 10 bmse000868 1 11 bmse000868 1 12 bmse000868 1 13 bmse000868 1 14 bmse000868 1 15 bmse000868 1 16 bmse000868 1 17 bmse000868 1 18 bmse000868 1 19 bmse000868 1 20 bmse000868 1 21 bmse000868 1 22 bmse000868 1 23 bmse000868 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 1.23 Height bmse000868 1 2 1.31 Height bmse000868 1 3 1.02 Height bmse000868 1 4 1.16 Height bmse000868 1 5 2.12 Height bmse000868 1 6 0.62 Height bmse000868 1 7 1.20 Height bmse000868 1 8 0.72 Height bmse000868 1 9 0.85 Height bmse000868 1 10 1.31 Height bmse000868 1 11 0.63 Height bmse000868 1 12 0.83 Height bmse000868 1 13 0.97 Height bmse000868 1 14 1.02 Height bmse000868 1 15 0.91 Height bmse000868 1 16 0.73 Height bmse000868 1 17 0.72 Height bmse000868 1 18 0.97 Height bmse000868 1 19 0.92 Height bmse000868 1 20 1.03 Height bmse000868 1 21 1.01 Height bmse000868 1 22 0.80 Height bmse000868 1 23 0.76 Height bmse000868 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 7.7268 bmse000868 1 2 1 7.7135 bmse000868 1 3 1 7.5335 bmse000868 1 4 1 7.5199 bmse000868 1 5 1 7.3023 bmse000868 1 6 1 7.2834 bmse000868 1 7 1 7.2714 bmse000868 1 8 1 7.2581 bmse000868 1 9 1 7.2001 bmse000868 1 10 1 7.1882 bmse000868 1 11 1 7.1752 bmse000868 1 12 1 4.0463 bmse000868 1 13 1 4.0383 bmse000868 1 14 1 4.0329 bmse000868 1 15 1 4.0248 bmse000868 1 16 1 3.4865 bmse000868 1 17 1 3.4786 bmse000868 1 18 1 3.4610 bmse000868 1 19 1 3.4530 bmse000868 1 20 1 3.3119 bmse000868 1 21 1 3.2985 bmse000868 1 22 1 3.2863 bmse000868 1 23 1 3.2729 bmse000868 1 stop_ save_