data_20076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20076 _Entry.Title ; NMR Solution Structure of a TC5b_D9E miniprotein ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-02-13 _Entry.Accession_date 2009-02-13 _Entry.Last_release_date 2009-03-12 _Entry.Original_release_date 2009-03-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'TC5b variant' _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 Peter Hudaky . . . 20076 2 Pal Straner . . . 20076 3 Petra Rovo . . . 20076 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID miniprotein . 20076 TC5b . 20076 Trp-cage . 20076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 134 20076 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 1 . . 2009-03-12 2009-02-13 original author . 20076 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1l2y 'NMR Structure of Trp-Cage Miniprotein Construct TC5b' 20076 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20076 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18161949 _Citation.Full_citation . _Citation.Title 'Cooperation between a Salt Bridge and the Hydrophobic Core Triggers Fold Stabilization in a Trp-Cage Miniprotein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _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 1007 _Citation.Page_last 1016 _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 Peter Hudaky . . . 20076 1 2 Pal Straner . . . 20076 1 3 Viktor Farkas . . . 20076 1 4 Gyorgyi Varadi . . . 20076 1 5 Gabor Toth . . . 20076 1 6 Andras Perczel . . . 20076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20076 _Assembly.ID 1 _Assembly.Name TC6b _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 TC6b 1 $TC6b A . yes native no no . . . 20076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TC6b _Entity.Sf_category entity _Entity.Sf_framecode TC6b _Entity.Entry_ID 20076 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TC6b _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NLYIQWLKEGGPSSGRPPPS ; _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 . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _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 . . PDB 1L2Y . TC5b . . . . . . . . . . . . . . 20076 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 . ASN . 20076 1 2 . LEU . 20076 1 3 . TYR . 20076 1 4 . ILE . 20076 1 5 . GLN . 20076 1 6 . TRP . 20076 1 7 . LEU . 20076 1 8 . LYS . 20076 1 9 . GLU . 20076 1 10 . GLY . 20076 1 11 . GLY . 20076 1 12 . PRO . 20076 1 13 . SER . 20076 1 14 . SER . 20076 1 15 . GLY . 20076 1 16 . ARG . 20076 1 17 . PRO . 20076 1 18 . PRO . 20076 1 19 . PRO . 20076 1 20 . SER . 20076 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 . ASN 1 1 20076 1 . LEU 2 2 20076 1 . TYR 3 3 20076 1 . ILE 4 4 20076 1 . GLN 5 5 20076 1 . TRP 6 6 20076 1 . LEU 7 7 20076 1 . LYS 8 8 20076 1 . GLU 9 9 20076 1 . GLY 10 10 20076 1 . GLY 11 11 20076 1 . PRO 12 12 20076 1 . SER 13 13 20076 1 . SER 14 14 20076 1 . GLY 15 15 20076 1 . ARG 16 16 20076 1 . PRO 17 17 20076 1 . PRO 18 18 20076 1 . PRO 19 19 20076 1 . SER 20 20 20076 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 20076 _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 $TC6b . . synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20076 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 20076 _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 $TC6b . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20076 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20076 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 TC6b 'natural abundance' . . 1 $TC6b . . 2 . . mM . . . . 20076 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20076 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20076 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 20076 _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 pH 6.61 . pH 20076 1 temperature 282 . K 20076 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20076 _Software.ID 1 _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' . . 20076 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20076 1 'structure solution' 20076 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20076 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20076 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20076 2 'peak picking' 20076 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20076 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20076 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20076 3 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 20076 _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 20076 _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 . . . 20076 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 20076 _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 . . . . . . . . . . . . . . . . 20076 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20076 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 20076 _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 0.0 internal direct 1.0 . . . . . . . . . 20076 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 20076 _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 . _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' . . . 20076 1 2 '2D 1H-1H NOESY' . . . 20076 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 2 $SPARKY . . 20076 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 ASN HA H 1 3.815 . . 1 . . . . 1 N HA . 20076 1 2 . 1 1 1 1 ASN HB2 H 1 2.723 . . . . . . . 1 N HB# . 20076 1 3 . 1 1 1 1 ASN HB3 H 1 2.723 . . . . . . . 1 N HB# . 20076 1 4 . 1 1 1 1 ASN HD21 H 1 7.013 . . 2 . . . . 1 N HD21 . 20076 1 5 . 1 1 1 1 ASN HD22 H 1 7.706 . . 2 . . . . 1 N HD22 . 20076 1 6 . 1 1 2 2 LEU HA H 1 4.048 . . 1 . . . . 2 L HA . 20076 1 7 . 1 1 2 2 LEU HB2 H 1 1.652 . . . . . . . 2 L HB# . 20076 1 8 . 1 1 2 2 LEU HB3 H 1 1.652 . . . . . . . 2 L HB# . 20076 1 9 . 1 1 2 2 LEU HD11 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 10 . 1 1 2 2 LEU HD12 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 11 . 1 1 2 2 LEU HD13 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 12 . 1 1 2 2 LEU HD21 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 13 . 1 1 2 2 LEU HD22 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 14 . 1 1 2 2 LEU HD23 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 15 . 1 1 2 2 LEU HG H 1 1.313 . . 1 . . . . 2 L HG . 20076 1 16 . 1 1 3 3 TYR H H 1 8.457 . . 1 . . . . 3 Y HN . 20076 1 17 . 1 1 3 3 TYR HA H 1 4.035 . . 1 . . . . 3 Y HA . 20076 1 18 . 1 1 3 3 TYR HB2 H 1 2.991 . . . . . . . 3 Y HB# . 20076 1 19 . 1 1 3 3 TYR HB3 H 1 2.991 . . . . . . . 3 Y HB# . 20076 1 20 . 1 1 3 3 TYR HD1 H 1 6.896 . . . . . . . 3 Y HD# . 20076 1 21 . 1 1 3 3 TYR HD2 H 1 6.896 . . . . . . . 3 Y HD# . 20076 1 22 . 1 1 3 3 TYR HE1 H 1 6.685 . . . . . . . 3 Y HE# . 20076 1 23 . 1 1 3 3 TYR HE2 H 1 6.685 . . . . . . . 3 Y HE# . 20076 1 24 . 1 1 4 4 ILE H H 1 7.960 . . 1 . . . . 4 I HN . 20076 1 25 . 1 1 4 4 ILE HA H 1 3.637 . . 1 . . . . 4 I HA . 20076 1 26 . 1 1 4 4 ILE HB H 1 1.805 . . 1 . . . . 4 I HB . 20076 1 27 . 1 1 4 4 ILE HD11 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 28 . 1 1 4 4 ILE HD12 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 29 . 1 1 4 4 ILE HD13 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 30 . 1 1 4 4 ILE HG12 H 1 1.539 . . . . . . . 4 I HG11 . 20076 1 31 . 1 1 4 4 ILE HG13 H 1 1.233 . . 2 . . . . 4 I HG12 . 20076 1 32 . 1 1 4 4 ILE HG21 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 33 . 1 1 4 4 ILE HG22 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 34 . 1 1 4 4 ILE HG23 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 35 . 1 1 5 5 GLN H H 1 7.787 . . 1 . . . . 5 Q HN . 20076 1 36 . 1 1 5 5 GLN HA H 1 3.891 . . 1 . . . . 5 Q HA . 20076 1 37 . 1 1 5 5 GLN HB2 H 1 2.022 . . . . . . . 5 Q HB1 . 20076 1 38 . 1 1 5 5 GLN HB3 H 1 1.947 . . 2 . . . . 5 Q HB2 . 20076 1 39 . 1 1 5 5 GLN HE21 H 1 6.792 . . 2 . . . . 5 Q HE21 . 20076 1 40 . 1 1 5 5 GLN HE22 H 1 7.869 . . 2 . . . . 5 Q HE22 . 20076 1 41 . 1 1 5 5 GLN HG2 H 1 2.259 . . . . . . . 5 Q HG# . 20076 1 42 . 1 1 5 5 GLN HG3 H 1 2.259 . . . . . . . 5 Q HG# . 20076 1 43 . 1 1 6 6 TRP H H 1 7.890 . . 1 . . . . 6 W HN . 20076 1 44 . 1 1 6 6 TRP HA H 1 4.107 . . 1 . . . . 6 W HA . 20076 1 45 . 1 1 6 6 TRP HB2 H 1 3.393 . . . . . . . 6 W HB1 . 20076 1 46 . 1 1 6 6 TRP HB3 H 1 3.018 . . 2 . . . . 6 W HB2 . 20076 1 47 . 1 1 6 6 TRP HD1 H 1 6.896 . . 1 . . . . 6 W HD1 . 20076 1 48 . 1 1 6 6 TRP HE1 H 1 9.569 . . 1 . . . . 6 W HE1 . 20076 1 49 . 1 1 6 6 TRP HE3 H 1 7.002 . . 1 . . . . 6 W HE3 . 20076 1 50 . 1 1 6 6 TRP HH2 H 1 6.976 . . 1 . . . . 6 W HH2 . 20076 1 51 . 1 1 6 6 TRP HZ2 H 1 7.106 . . 1 . . . . 6 W HZ2 . 20076 1 52 . 1 1 6 6 TRP HZ3 H 1 7.087 . . 1 . . . . 6 W HZ3 . 20076 1 53 . 1 1 7 7 LEU H H 1 8.239 . . 1 . . . . 7 L HN . 20076 1 54 . 1 1 7 7 LEU HA H 1 3.362 . . 1 . . . . 7 L HA . 20076 1 55 . 1 1 7 7 LEU HB2 H 1 1.721 . . . . . . . 7 L HB1 . 20076 1 56 . 1 1 7 7 LEU HB3 H 1 1.436 . . 2 . . . . 7 L HB2 . 20076 1 57 . 1 1 7 7 LEU HD11 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 58 . 1 1 7 7 LEU HD12 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 59 . 1 1 7 7 LEU HD13 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 60 . 1 1 7 7 LEU HD21 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 61 . 1 1 7 7 LEU HD22 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 62 . 1 1 7 7 LEU HD23 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 63 . 1 1 7 7 LEU HG H 1 1.252 . . 1 . . . . 7 L HG . 20076 1 64 . 1 1 8 8 LYS H H 1 8.142 . . 1 . . . . 8 K HN . 20076 1 65 . 1 1 8 8 LYS HA H 1 3.853 . . 1 . . . . 8 K HA . 20076 1 66 . 1 1 8 8 LYS HB2 H 1 1.803 . . . . . . . 8 K HB1 . 20076 1 67 . 1 1 8 8 LYS HB3 H 1 1.513 . . 2 . . . . 8 K HB2 . 20076 1 68 . 1 1 8 8 LYS HE2 H 1 2.800 . . . . . . . 8 K HE# . 20076 1 69 . 1 1 8 8 LYS HE3 H 1 2.800 . . . . . . . 8 K HE# . 20076 1 70 . 1 1 8 8 LYS HG2 H 1 1.412 . . . . . . . 8 K HG1 . 20076 1 71 . 1 1 8 8 LYS HG3 H 1 1.261 . . 2 . . . . 8 K HG2 . 20076 1 72 . 1 1 9 9 GLU H H 1 7.604 . . 1 . . . . 9 E HN . 20076 1 73 . 1 1 9 9 GLU HA H 1 4.035 . . 1 . . . . 9 E HA . 20076 1 74 . 1 1 9 9 GLU HB2 H 1 2.078 . . . . . . . 9 E HB1 . 20076 1 75 . 1 1 9 9 GLU HB3 H 1 1.813 . . 2 . . . . 9 E HB2 . 20076 1 76 . 1 1 9 9 GLU HG2 H 1 2.348 . . . . . . . 9 E HG# . 20076 1 77 . 1 1 9 9 GLU HG3 H 1 2.348 . . . . . . . 9 E HG# . 20076 1 78 . 1 1 10 10 GLY H H 1 7.507 . . 1 . . . . 10 G HN . 20076 1 79 . 1 1 10 10 GLY HA2 H 1 4.019 . . . . . . . 10 G HA1 . 20076 1 80 . 1 1 10 10 GLY HA3 H 1 3.380 . . 2 . . . . 10 G HA2 . 20076 1 81 . 1 1 11 11 GLY H H 1 8.110 . . 1 . . . . 11 G HN . 20076 1 82 . 1 1 11 11 GLY HA2 H 1 3.023 . . . . . . . 11 G HA1 . 20076 1 83 . 1 1 11 11 GLY HA3 H 1 1.154 . . 2 . . . . 11 G HA2 . 20076 1 84 . 1 1 12 12 PRO HA H 1 4.439 . . 1 . . . . 12 P HA . 20076 1 85 . 1 1 12 12 PRO HB2 H 1 2.333 . . . . . . . 12 P HB1 . 20076 1 86 . 1 1 12 12 PRO HB3 H 1 1.976 . . 2 . . . . 12 P HB2 . 20076 1 87 . 1 1 12 12 PRO HD2 H 1 3.624 . . . . . . . 12 P HD1 . 20076 1 88 . 1 1 12 12 PRO HD3 H 1 3.237 . . 2 . . . . 12 P HD2 . 20076 1 89 . 1 1 12 12 PRO HG2 H 1 1.889 . . . . . . . 12 P HG# . 20076 1 90 . 1 1 12 12 PRO HG3 H 1 1.889 . . . . . . . 12 P HG# . 20076 1 91 . 1 1 13 13 SER H H 1 7.744 . . 1 . . . . 13 S HN . 20076 1 92 . 1 1 13 13 SER HA H 1 4.307 . . 1 . . . . 13 S HA . 20076 1 93 . 1 1 13 13 SER HB2 H 1 3.782 . . . . . . . 13 S HB# . 20076 1 94 . 1 1 13 13 SER HB3 H 1 3.782 . . . . . . . 13 S HB# . 20076 1 95 . 1 1 14 14 SER H H 1 8.068 . . 1 . . . . 14 S HN . 20076 1 96 . 1 1 14 14 SER HA H 1 4.100 . . 1 . . . . 14 S HA . 20076 1 97 . 1 1 14 14 SER HB2 H 1 3.720 . . . . . . . 14 S HB1 . 20076 1 98 . 1 1 14 14 SER HB3 H 1 3.463 . . 2 . . . . 14 S HB2 . 20076 1 99 . 1 1 15 15 GLY H H 1 7.893 . . 1 . . . . 15 G HN . 20076 1 100 . 1 1 15 15 GLY HA2 H 1 4.100 . . . . . . . 15 G HA1 . 20076 1 101 . 1 1 15 15 GLY HA3 H 1 3.705 . . 2 . . . . 15 G HA2 . 20076 1 102 . 1 1 16 16 ARG H H 1 7.955 . . 1 . . . . 16 R HN . 20076 1 103 . 1 1 16 16 ARG HA H 1 4.771 . . 1 . . . . 16 R HA . 20076 1 104 . 1 1 16 16 ARG HB2 H 1 1.708 . . . . . . . 16 R HB# . 20076 1 105 . 1 1 16 16 ARG HB3 H 1 1.708 . . . . . . . 16 R HB# . 20076 1 106 . 1 1 16 16 ARG HD2 H 1 3.116 . . . . . . . 16 R HD# . 20076 1 107 . 1 1 16 16 ARG HD3 H 1 3.116 . . . . . . . 16 R HD# . 20076 1 108 . 1 1 16 16 ARG HG2 H 1 1.599 . . . . . . . 16 R HG1 . 20076 1 109 . 1 1 16 16 ARG HG3 H 1 1.513 . . 2 . . . . 16 R HG2 . 20076 1 110 . 1 1 17 17 PRO HA H 1 4.582 . . 1 . . . . 17 P HA . 20076 1 111 . 1 1 17 17 PRO HB2 H 1 2.163 . . . . . . . 17 P HB1 . 20076 1 112 . 1 1 17 17 PRO HB3 H 1 1.842 . . 2 . . . . 17 P HB2 . 20076 1 113 . 1 1 17 17 PRO HD2 H 1 3.715 . . . . . . . 17 P HD1 . 20076 1 114 . 1 1 17 17 PRO HD3 H 1 3.510 . . 2 . . . . 17 P HD2 . 20076 1 115 . 1 1 17 17 PRO HG2 H 1 1.639 . . . . . . . 17 P HG# . 20076 1 116 . 1 1 17 17 PRO HG3 H 1 1.639 . . . . . . . 17 P HG# . 20076 1 117 . 1 1 18 18 PRO HA H 1 4.302 . . 1 . . . . 18 P HA . 20076 1 118 . 1 1 18 18 PRO HB2 H 1 2.116 . . . . . . . 18 P HB1 . 20076 1 119 . 1 1 18 18 PRO HB3 H 1 1.832 . . 2 . . . . 18 P HB2 . 20076 1 120 . 1 1 18 18 PRO HD2 H 1 4.040 . . . . . . . 18 P HD1 . 20076 1 121 . 1 1 18 18 PRO HD3 H 1 3.387 . . 2 . . . . 18 P HD2 . 20076 1 122 . 1 1 18 18 PRO HG2 H 1 1.638 . . . . . . . 18 P HG1 . 20076 1 123 . 1 1 18 18 PRO HG3 H 1 1.568 . . 2 . . . . 18 P HG2 . 20076 1 124 . 1 1 19 19 PRO HA H 1 4.201 . . 1 . . . . 19 P HA . 20076 1 125 . 1 1 19 19 PRO HB2 H 1 2.078 . . . . . . . 19 P HB1 . 20076 1 126 . 1 1 19 19 PRO HB3 H 1 1.809 . . 2 . . . . 19 P HB2 . 20076 1 127 . 1 1 19 19 PRO HD2 H 1 3.026 . . . . . . . 19 P HD1 . 20076 1 128 . 1 1 19 19 PRO HD3 H 1 2.884 . . 2 . . . . 19 P HD2 . 20076 1 129 . 1 1 19 19 PRO HG2 H 1 1.686 . . . . . . . 19 P HG# . 20076 1 130 . 1 1 19 19 PRO HG3 H 1 1.686 . . . . . . . 19 P HG# . 20076 1 131 . 1 1 20 20 SER H H 1 7.801 . . 1 . . . . 20 S HN . 20076 1 132 . 1 1 20 20 SER HA H 1 4.032 . . 1 . . . . 20 S HA . 20076 1 133 . 1 1 20 20 SER HB2 H 1 3.638 . . . . . . . 20 S HB# . 20076 1 134 . 1 1 20 20 SER HB3 H 1 3.638 . . . . . . . 20 S HB# . 20076 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20076 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20076 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20076 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20076 1 stop_ save_