data_15169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15169 _Entry.Title ; The Trp-cage: Optimizing the Stability of a Globular Miniprotein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-09 _Entry.Accession_date 2007-03-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . 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 Bipasha Barua . . . 15169 2 Niels Andersen . H. . 15169 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 15169 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'de novo protein' . 15169 miniprotein . 15169 Trp-cage . 15169 'two-state folding' . 15169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 109 15169 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-02 2007-03-09 update BMRB 'complete entry citation' 15169 1 . . 2008-02-11 2007-03-09 original author 'original release' 15169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1jrj 'molecule with an analagous C-terminus.' 15169 PDB 1l2y 'less stable, but identical motif.' 15169 PDB 2JOF 'BMRB Entry Tracking System' 15169 stop_ save_ ############### # Citations # ############### save_Trp-cage_JMB _Citation.Sf_category citations _Citation.Sf_framecode Trp-cage_JMB _Citation.Entry_ID 15169 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18203802 _Citation.Full_citation . _Citation.Title 'The Trp-cage: optimizing the stability of a globular miniprotein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Eng. Des. Sel.' _Citation.Journal_name_full . _Citation.Journal_volume 21 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 171 _Citation.Page_last 185 _Citation.Year 2008 _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 Bipasha Barua . . . 15169 1 2 Jasper Lin . C. . 15169 1 3 Victoria Williams . D. . 15169 1 4 Phillip Kummler . . . 15169 1 5 Jonathan Neidigh . W. . 15169 1 6 Niels Andersen . H. . 15169 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15169 _Assembly.ID 1 _Assembly.Name monomer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _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 trp-cage 1 $TRPCAGE A . yes native no no . . . 15169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TRPCAGE _Entity.Sf_category entity _Entity.Sf_framecode TRPCAGE _Entity.Entry_ID 15169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TRPCAGE _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAYAQWLKDGGPSSGRPPPS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2092.290 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2JOF . "The Trp-Cage: Optimizing The Stability Of A Globular Miniprotein" . . . . . 100.00 20 100.00 100.00 2.64e-04 . . . . 15169 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 15169 1 2 . ALA . 15169 1 3 . TYR . 15169 1 4 . ALA . 15169 1 5 . GLN . 15169 1 6 . TRP . 15169 1 7 . LEU . 15169 1 8 . LYS . 15169 1 9 . ASP . 15169 1 10 . GLY . 15169 1 11 . GLY . 15169 1 12 . PRO . 15169 1 13 . SER . 15169 1 14 . SER . 15169 1 15 . GLY . 15169 1 16 . ARG . 15169 1 17 . PRO . 15169 1 18 . PRO . 15169 1 19 . PRO . 15169 1 20 . SER . 15169 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 15169 1 . ALA 2 2 15169 1 . TYR 3 3 15169 1 . ALA 4 4 15169 1 . GLN 5 5 15169 1 . TRP 6 6 15169 1 . LEU 7 7 15169 1 . LYS 8 8 15169 1 . ASP 9 9 15169 1 . GLY 10 10 15169 1 . GLY 11 11 15169 1 . PRO 12 12 15169 1 . SER 13 13 15169 1 . SER 14 14 15169 1 . GLY 15 15 15169 1 . ARG 16 16 15169 1 . PRO 17 17 15169 1 . PRO 18 18 15169 1 . PRO 19 19 15169 1 . SER 20 20 15169 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 15169 _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 $TRPCAGE . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15169 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 15169 _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 $TRPCAGE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15169 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0-2.0 mM TC10b' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 TRPCAGE 'natural abundance' . . 1 $TRPCAGE . . . 1.0 2.0 mM 0.1 . . . 15169 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 15169 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 'ionic strength' 0.020 0.001 M 15169 1 pH 7.00 0.05 pH 15169 1 pressure 1 . atm 15169 1 temperature 280 0.1 K 15169 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15169 _Software.ID 1 _Software.Name AMBER _Software.Version 6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . 15169 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15169 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15169 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15169 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15169 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15169 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.11 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15169 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15169 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15169 _Software.ID 4 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15169 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15169 4 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15169 _Software.ID 5 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15169 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15169 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15169 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 500 . . . 15169 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 15169 _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.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15169 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15169 _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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1 . . . . . . . . . 15169 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15169 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 15169 1 2 '2D 1H-1H NOESY' . . . 15169 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 15169 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _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 1 ASP HA H 1 4.245 0.005 . 1 . . . . 1 ASP HA . 15169 1 2 . 1 1 1 1 ASP HB2 H 1 2.981 0.005 . 1 . . . . 1 ASP HB2 . 15169 1 3 . 1 1 1 1 ASP HB3 H 1 2.981 0.005 . 1 . . . . 1 ASP HB3 . 15169 1 4 . 1 1 2 2 ALA HA H 1 4.272 0.005 . 1 . . . . 2 ALA HA . 15169 1 5 . 1 1 2 2 ALA HB1 H 1 1.518 0.005 . 1 . . . . 2 ALA HB . 15169 1 6 . 1 1 2 2 ALA HB2 H 1 1.518 0.005 . 1 . . . . 2 ALA HB . 15169 1 7 . 1 1 2 2 ALA HB3 H 1 1.518 0.005 . 1 . . . . 2 ALA HB . 15169 1 8 . 1 1 3 3 TYR H H 1 8.899 0.005 . 1 . . . . 3 TYR H . 15169 1 9 . 1 1 3 3 TYR HA H 1 4.030 0.005 . 1 . . . . 3 TYR HA . 15169 1 10 . 1 1 3 3 TYR HB2 H 1 3.135 0.005 . 1 . . . . 3 TYR HB2 . 15169 1 11 . 1 1 3 3 TYR HB3 H 1 3.135 0.005 . 1 . . . . 3 TYR HB3 . 15169 1 12 . 1 1 3 3 TYR HD1 H 1 7.097 0.005 . 3 . . . . 3 TYR HD1 . 15169 1 13 . 1 1 3 3 TYR HD2 H 1 7.097 0.005 . 3 . . . . 3 TYR HD2 . 15169 1 14 . 1 1 3 3 TYR HE1 H 1 6.830 0.005 . 3 . . . . 3 TYR HE1 . 15169 1 15 . 1 1 3 3 TYR HE2 H 1 6.830 0.005 . 3 . . . . 3 TYR HE2 . 15169 1 16 . 1 1 4 4 ALA H H 1 8.345 0.005 . 1 . . . . 4 ALA H . 15169 1 17 . 1 1 4 4 ALA HA H 1 4.114 0.005 . 1 . . . . 4 ALA HA . 15169 1 18 . 1 1 4 4 ALA HB1 H 1 1.581 0.005 . 1 . . . . 4 ALA HB . 15169 1 19 . 1 1 4 4 ALA HB2 H 1 1.581 0.005 . 1 . . . . 4 ALA HB . 15169 1 20 . 1 1 4 4 ALA HB3 H 1 1.581 0.005 . 1 . . . . 4 ALA HB . 15169 1 21 . 1 1 5 5 GLN H H 1 8.123 0.005 . 1 . . . . 5 GLN H . 15169 1 22 . 1 1 5 5 GLN HA H 1 3.899 0.005 . 1 . . . . 5 GLN HA . 15169 1 23 . 1 1 5 5 GLN HB2 H 1 2.152 0.005 . 2 . . . . 5 GLN HB2 . 15169 1 24 . 1 1 5 5 GLN HB3 H 1 2.240 0.005 . 2 . . . . 5 GLN HB3 . 15169 1 25 . 1 1 6 6 TRP H H 1 8.147 0.005 . 1 . . . . 6 TRP H . 15169 1 26 . 1 1 6 6 TRP HA H 1 4.233 0.005 . 1 . . . . 6 TRP HA . 15169 1 27 . 1 1 6 6 TRP HB2 H 1 3.143 0.005 . 1 . . . . 6 TRP HB2 . 15169 1 28 . 1 1 6 6 TRP HB3 H 1 3.556 0.005 . 1 . . . . 6 TRP HB3 . 15169 1 29 . 1 1 6 6 TRP HD1 H 1 6.981 0.005 . 1 . . . . 6 TRP HD1 . 15169 1 30 . 1 1 6 6 TRP HE1 H 1 9.712 0.005 . 1 . . . . 6 TRP HE1 . 15169 1 31 . 1 1 6 6 TRP HE3 H 1 6.974 0.005 . 1 . . . . 6 TRP HE3 . 15169 1 32 . 1 1 6 6 TRP HH2 H 1 7.217 0.005 . 1 . . . . 6 TRP HH2 . 15169 1 33 . 1 1 6 6 TRP HZ2 H 1 7.184 0.005 . 1 . . . . 6 TRP HZ2 . 15169 1 34 . 1 1 6 6 TRP HZ3 H 1 7.130 0.005 . 1 . . . . 6 TRP HZ3 . 15169 1 35 . 1 1 7 7 LEU H H 1 8.366 0.005 . 1 . . . . 7 LEU H . 15169 1 36 . 1 1 7 7 LEU HA H 1 3.389 0.005 . 1 . . . . 7 LEU HA . 15169 1 37 . 1 1 7 7 LEU HB2 H 1 1.897 0.005 . 1 . . . . 7 LEU HB2 . 15169 1 38 . 1 1 7 7 LEU HB3 H 1 1.353 0.005 . 1 . . . . 7 LEU HB3 . 15169 1 39 . 1 1 7 7 LEU HD11 H 1 0.995 0.005 . 1 . . . . 7 LEU HD1 . 15169 1 40 . 1 1 7 7 LEU HD12 H 1 0.995 0.005 . 1 . . . . 7 LEU HD1 . 15169 1 41 . 1 1 7 7 LEU HD13 H 1 0.995 0.005 . 1 . . . . 7 LEU HD1 . 15169 1 42 . 1 1 7 7 LEU HD21 H 1 0.865 0.005 . 1 . . . . 7 LEU HD2 . 15169 1 43 . 1 1 7 7 LEU HD22 H 1 0.865 0.005 . 1 . . . . 7 LEU HD2 . 15169 1 44 . 1 1 7 7 LEU HD23 H 1 0.865 0.005 . 1 . . . . 7 LEU HD2 . 15169 1 45 . 1 1 7 7 LEU HG H 1 1.628 0.005 . 1 . . . . 7 LEU HG . 15169 1 46 . 1 1 8 8 LYS H H 1 8.114 0.005 . 1 . . . . 8 LYS H . 15169 1 47 . 1 1 8 8 LYS HA H 1 3.926 0.005 . 1 . . . . 8 LYS HA . 15169 1 48 . 1 1 8 8 LYS HB2 H 1 1.975 0.005 . 2 . . . . 8 LYS HB2 . 15169 1 49 . 1 1 8 8 LYS HB3 H 1 1.897 0.005 . 2 . . . . 8 LYS HB3 . 15169 1 50 . 1 1 9 9 ASP H H 1 8.001 0.005 . 1 . . . . 9 ASP H . 15169 1 51 . 1 1 9 9 ASP HA H 1 4.511 0.005 . 1 . . . . 9 ASP HA . 15169 1 52 . 1 1 9 9 ASP HB2 H 1 2.716 0.005 . 1 . . . . 9 ASP HB2 . 15169 1 53 . 1 1 9 9 ASP HB3 H 1 2.932 0.005 . 1 . . . . 9 ASP HB3 . 15169 1 54 . 1 1 10 10 GLY H H 1 7.513 0.005 . 1 . . . . 10 GLY H . 15169 1 55 . 1 1 10 10 GLY HA2 H 1 4.170 0.005 . 2 . . . . 10 GLY HA2 . 15169 1 56 . 1 1 10 10 GLY HA3 H 1 3.447 0.005 . 2 . . . . 10 GLY HA3 . 15169 1 57 . 1 1 11 11 GLY H H 1 8.502 0.005 . 1 . . . . 11 GLY H . 15169 1 58 . 1 1 12 12 PRO HA H 1 4.645 0.005 . 1 . . . . 12 PRO HA . 15169 1 59 . 1 1 12 12 PRO HB2 H 1 2.070 0.005 . 1 . . . . 12 PRO HB2 . 15169 1 60 . 1 1 12 12 PRO HB3 H 1 2.539 0.005 . 1 . . . . 12 PRO HB3 . 15169 1 61 . 1 1 12 12 PRO HD2 H 1 3.835 0.005 . 1 . . . . 12 PRO HD2 . 15169 1 62 . 1 1 12 12 PRO HD3 H 1 3.487 0.005 . 1 . . . . 12 PRO HD3 . 15169 1 63 . 1 1 12 12 PRO HG2 H 1 2.175 0.005 . 1 . . . . 12 PRO HG2 . 15169 1 64 . 1 1 12 12 PRO HG3 H 1 2.175 0.005 . 1 . . . . 12 PRO HG3 . 15169 1 65 . 1 1 13 13 SER H H 1 7.724 0.005 . 1 . . . . 13 SER H . 15169 1 66 . 1 1 13 13 SER HA H 1 4.487 0.005 . 1 . . . . 13 SER HA . 15169 1 67 . 1 1 13 13 SER HB2 H 1 3.932 0.005 . 1 . . . . 13 SER HB2 . 15169 1 68 . 1 1 13 13 SER HB3 H 1 3.932 0.005 . 1 . . . . 13 SER HB3 . 15169 1 69 . 1 1 14 14 SER H H 1 8.252 0.005 . 1 . . . . 14 SER H . 15169 1 70 . 1 1 14 14 SER HA H 1 4.128 0.005 . 1 . . . . 14 SER HA . 15169 1 71 . 1 1 14 14 SER HB2 H 1 3.464 0.005 . 1 . . . . 14 SER HB2 . 15169 1 72 . 1 1 14 14 SER HB3 H 1 3.841 0.005 . 1 . . . . 14 SER HB3 . 15169 1 73 . 1 1 15 15 GLY H H 1 7.981 0.005 . 1 . . . . 15 GLY H . 15169 1 74 . 1 1 15 15 GLY HA2 H 1 3.796 0.005 . 1 . . . . 15 GLY HA2 . 15169 1 75 . 1 1 15 15 GLY HA3 H 1 4.293 0.005 . 1 . . . . 15 GLY HA3 . 15169 1 76 . 1 1 16 16 ARG H H 1 8.164 0.005 . 1 . . . . 16 ARG H . 15169 1 77 . 1 1 16 16 ARG HA H 1 5.084 0.005 . 1 . . . . 16 ARG HA . 15169 1 78 . 1 1 16 16 ARG HB2 H 1 1.812 0.005 . 2 . . . . 16 ARG HB2 . 15169 1 79 . 1 1 16 16 ARG HB3 H 1 1.912 0.005 . 2 . . . . 16 ARG HB3 . 15169 1 80 . 1 1 16 16 ARG HD2 H 1 3.217 0.005 . 2 . . . . 16 ARG HD2 . 15169 1 81 . 1 1 16 16 ARG HD3 H 1 3.296 0.005 . 2 . . . . 16 ARG HD3 . 15169 1 82 . 1 1 16 16 ARG HE H 1 7.748 0.005 . 1 . . . . 16 ARG HE . 15169 1 83 . 1 1 16 16 ARG HG2 H 1 1.654 0.005 . 2 . . . . 16 ARG HG2 . 15169 1 84 . 1 1 16 16 ARG HG3 H 1 1.806 0.005 . 2 . . . . 16 ARG HG3 . 15169 1 85 . 1 1 17 17 PRO HA H 1 4.769 0.005 . 1 . . . . 17 PRO HA . 15169 1 86 . 1 1 17 17 PRO HB2 H 1 1.802 0.005 . 1 . . . . 17 PRO HB2 . 15169 1 87 . 1 1 17 17 PRO HB3 H 1 2.349 0.005 . 1 . . . . 17 PRO HB3 . 15169 1 88 . 1 1 17 17 PRO HD2 H 1 3.680 0.005 . 1 . . . . 17 PRO HD2 . 15169 1 89 . 1 1 17 17 PRO HD3 H 1 3.864 0.005 . 1 . . . . 17 PRO HD3 . 15169 1 90 . 1 1 17 17 PRO HG2 H 1 1.988 0.005 . 2 . . . . 17 PRO HG2 . 15169 1 91 . 1 1 17 17 PRO HG3 H 1 1.995 0.005 . 2 . . . . 17 PRO HG3 . 15169 1 92 . 1 1 18 18 PRO HA H 1 2.401 0.005 . 1 . . . . 18 PRO HA . 15169 1 93 . 1 1 18 18 PRO HB2 H 1 1.305 0.005 . 1 . . . . 18 PRO HB2 . 15169 1 94 . 1 1 18 18 PRO HB3 H 1 0.208 0.005 . 1 . . . . 18 PRO HB3 . 15169 1 95 . 1 1 18 18 PRO HD2 H 1 3.513 0.005 . 1 . . . . 18 PRO HD2 . 15169 1 96 . 1 1 18 18 PRO HD3 H 1 3.513 0.005 . 1 . . . . 18 PRO HD3 . 15169 1 97 . 1 1 18 18 PRO HG2 H 1 1.733 0.005 . 2 . . . . 18 PRO HG2 . 15169 1 98 . 1 1 18 18 PRO HG3 H 1 1.657 0.005 . 2 . . . . 18 PRO HG3 . 15169 1 99 . 1 1 19 19 PRO HA H 1 4.340 0.005 . 1 . . . . 19 PRO HA . 15169 1 100 . 1 1 19 19 PRO HB2 H 1 1.996 0.005 . 1 . . . . 19 PRO HB2 . 15169 1 101 . 1 1 19 19 PRO HB3 H 1 2.209 0.005 . 1 . . . . 19 PRO HB3 . 15169 1 102 . 1 1 19 19 PRO HD2 H 1 2.933 0.005 . 1 . . . . 19 PRO HD2 . 15169 1 103 . 1 1 19 19 PRO HD3 H 1 3.143 0.005 . 1 . . . . 19 PRO HD3 . 15169 1 104 . 1 1 19 19 PRO HG2 H 1 1.793 0.005 . 1 . . . . 19 PRO HG2 . 15169 1 105 . 1 1 19 19 PRO HG3 H 1 1.846 0.005 . 1 . . . . 19 PRO HG3 . 15169 1 106 . 1 1 20 20 SER H H 1 7.968 0.005 . 1 . . . . 20 SER H . 15169 1 107 . 1 1 20 20 SER HA H 1 4.158 0.005 . 1 . . . . 20 SER HA . 15169 1 108 . 1 1 20 20 SER HB2 H 1 3.772 0.005 . 1 . . . . 20 SER HB2 . 15169 1 109 . 1 1 20 20 SER HB3 H 1 3.772 0.005 . 1 . . . . 20 SER HB3 . 15169 1 stop_ save_