data_20123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20123 _Entry.Title ; NS4A(1-22) ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2010-02-05 _Entry.Accession_date 2010-02-05 _Entry.Last_release_date 2010-03-02 _Entry.Original_release_date 2010-03-02 _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 'Solution NMR structure of N-terminal domain of HCV protein NS4A' _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 Roland Montserret . . . 20123 2 Francois Penin . . . 20123 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane helix' . 20123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20123 conformer_family_coord_set 1 20123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 20123 '1H chemical shifts' 140 20123 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 . . 2010-03-02 2010-02-05 original author . 20123 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15582 NS3(10-24) 20123 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20123 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18799730 _Citation.Full_citation . _Citation.Title 'Structural determinants for membrane association and dynamic organization of the hepatitis C virus NS3-4A complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 38 _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 14545 _Citation.Page_last 14550 _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 Volker Brass . . . 20123 1 2 'Jan Martin' Berke . . . 20123 1 3 Roland Montserret . . . 20123 1 4 'Hubert E.' Blum . . . 20123 1 5 Francois Penin . . . 20123 1 6 Darius Moradpour . . . 20123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20123 _Assembly.ID 1 _Assembly.Name NS4A(1-22) _Assembly.BMRB_code . _Assembly.Number_of_components . _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 NS4A(1-22) 1 $NS4A(1-22) A . yes native no no . . . 20123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS4A(1-22) _Entity.Sf_category entity _Entity.Sf_framecode NS4A(1-22) _Entity.Entry_ID 20123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS4A(1-22) _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 ; STWVLVGGVLAALAAYCLST GS ; _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 2015-11-25 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 1 no BMRB 15580 . NS4A(1-21) . . . . . 100.00 22 100.00 100.00 6.17e-04 . . . . 20123 1 2 no DBJ BAA01515 . "ORF 1, partial [Hepatitis C virus]" . . . . . 95.45 313 100.00 100.00 1.73e-03 . . . . 20123 1 3 no DBJ BAA01582 . "polyprotein precursor [Hepatitis C virus]" . . . . . 95.45 3011 100.00 100.00 1.05e-02 . . . . 20123 1 4 no DBJ BAA03581 . "polyprotein [Hepatitis C virus (isolate HC-G9)]" . . . . . 100.00 3011 100.00 100.00 3.15e-03 . . . . 20123 1 5 no DBJ BAI23205 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 95.45 3011 100.00 100.00 1.02e-02 . . . . 20123 1 6 no EMBL CAC03609 . "unnamed protein product [Hepatitis C virus]" . . . . . 95.45 3011 100.00 100.00 1.01e-02 . . . . 20123 1 7 no GB AAA45534 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 95.45 3011 100.00 100.00 9.87e-03 . . . . 20123 1 8 no GB AAA45676 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 95.45 3011 100.00 100.00 9.78e-03 . . . . 20123 1 9 no GB AAA45677 . "polyprotein, partial [Hepatitis C virus]" . . . . . 95.45 2436 100.00 100.00 9.29e-03 . . . . 20123 1 10 no GB AAB66324 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 95.45 3011 100.00 100.00 9.96e-03 . . . . 20123 1 11 no GB AAB67036 . "polyprotein [Hepatitis C virus (isolate H77)]" . . . . . 95.45 3011 100.00 100.00 1.06e-02 . . . . 20123 1 12 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 95.45 3011 100.00 100.00 9.96e-03 . . . . 20123 1 13 no REF NP_751925 . "NS4A protein [Hepatitis C virus]" . . . . . 95.45 54 100.00 100.00 8.30e-04 . . . . 20123 1 14 no SP P26664 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 95.45 3011 100.00 100.00 9.78e-03 . . . . 20123 1 15 no SP P27958 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 95.45 3011 100.00 100.00 9.87e-03 . . . . 20123 1 16 no SP Q03463 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 95.45 3011 100.00 100.00 1.05e-02 . . . . 20123 1 17 no SP Q81754 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3011 100.00 100.00 3.15e-03 . . . . 20123 1 18 no SP Q913D4 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3011 100.00 100.00 3.12e-03 . . . . 20123 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 . SER . 20123 1 2 . THR . 20123 1 3 . TRP . 20123 1 4 . VAL . 20123 1 5 . LEU . 20123 1 6 . VAL . 20123 1 7 . GLY . 20123 1 8 . GLY . 20123 1 9 . VAL . 20123 1 10 . LEU . 20123 1 11 . ALA . 20123 1 12 . ALA . 20123 1 13 . LEU . 20123 1 14 . ALA . 20123 1 15 . ALA . 20123 1 16 . TYR . 20123 1 17 . CYS . 20123 1 18 . LEU . 20123 1 19 . SER . 20123 1 20 . THR . 20123 1 21 . GLY . 20123 1 22 . SER . 20123 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 . SER 1 1 20123 1 . THR 2 2 20123 1 . TRP 3 3 20123 1 . VAL 4 4 20123 1 . LEU 5 5 20123 1 . VAL 6 6 20123 1 . GLY 7 7 20123 1 . GLY 8 8 20123 1 . VAL 9 9 20123 1 . LEU 10 10 20123 1 . ALA 11 11 20123 1 . ALA 12 12 20123 1 . LEU 13 13 20123 1 . ALA 14 14 20123 1 . ALA 15 15 20123 1 . TYR 16 16 20123 1 . CYS 17 17 20123 1 . LEU 18 18 20123 1 . SER 19 19 20123 1 . THR 20 20 20123 1 . GLY 21 21 20123 1 . SER 22 22 20123 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 20123 _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 $NS4A(1-22) . 11103 virus . 'Hepatitis C virus' 'Hepatitis C virus' . . Viruses . Hepacivirus 'Hepatitis C virus' . . . . . . . . . . . . . . . . . . . . . 20123 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 20123 _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 $NS4A(1-22) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20123 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50% trifluoroethanol D2OH 50% H2O (v/v)' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 NS4A(1-22) 'natural abundance' . . 1 $NS4A(1-22) . . 0.9 . . mM 0.05 . . . 20123 1 2 H2O 'natural abundance' . . . . . . 50 . . % . . . . 20123 1 3 trifluoroethanol 'natural abundance' . . . . . . 50 . . % . . . . 20123 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 20123 _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 pressure 1 . atm 20123 1 temperature 298 0.5 K 20123 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20123 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20123 1 'data analysis' 20123 1 'peak picking' 20123 1 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 20123 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 20123 _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 Varian UnityPlus . 500 . . . 20123 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 20123 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20123 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20123 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20123 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 20123 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 20123 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20123 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 20123 _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 NOESY' . . . 20123 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 SER HA H 1 4.52 0.01 . 1 . . . . 1 S HA . 20123 1 2 . 1 1 1 1 SER HB2 H 1 3.96 0.01 . 2 . . . . 1 S HB2 . 20123 1 3 . 1 1 1 1 SER HB3 H 1 3.87 0.01 . 2 . . . . 1 S HB3 . 20123 1 4 . 1 1 1 1 SER CA C 13 59.62 0.01 . 1 . . . . 1 S CA . 20123 1 5 . 1 1 1 1 SER CB C 13 64.60 0.01 . 1 . . . . 1 S CB . 20123 1 6 . 1 1 2 2 THR H H 1 8.13 0.01 . 1 . . . . 2 T HN . 20123 1 7 . 1 1 2 2 THR HA H 1 4.13 0.01 . 1 . . . . 2 T HA . 20123 1 8 . 1 1 2 2 THR HB H 1 4.16 0.01 . 1 . . . . 2 T HB . 20123 1 9 . 1 1 2 2 THR HG21 H 1 1.25 0.01 . 1 . . . . 2 T HG21 . 20123 1 10 . 1 1 2 2 THR HG22 H 1 1.25 0.01 . 1 . . . . 2 T HG22 . 20123 1 11 . 1 1 2 2 THR HG23 H 1 1.25 0.01 . 1 . . . . 2 T HG23 . 20123 1 12 . 1 1 2 2 THR CA C 13 65.25 0.01 . 1 . . . . 2 T CA . 20123 1 13 . 1 1 2 2 THR CB C 13 70.03 0.01 . 1 . . . . 2 T CB . 20123 1 14 . 1 1 2 2 THR CG2 C 13 22.46 0.01 . 1 . . . . 2 T CG2 . 20123 1 15 . 1 1 3 3 TRP H H 1 7.81 0.01 . 1 . . . . 3 W HN . 20123 1 16 . 1 1 3 3 TRP HA H 1 4.51 0.01 . 1 . . . . 3 W HA . 20123 1 17 . 1 1 3 3 TRP HB2 H 1 3.35 0.01 . 1 . . . . 3 W HB2 . 20123 1 18 . 1 1 3 3 TRP HB3 H 1 3.35 0.01 . 1 . . . . 3 W HB3 . 20123 1 19 . 1 1 3 3 TRP HD1 H 1 7.29 0.01 . 1 . . . . 3 W HD1 . 20123 1 20 . 1 1 3 3 TRP HE3 H 1 7.58 0.01 . 1 . . . . 3 W HE3 . 20123 1 21 . 1 1 3 3 TRP HH2 H 1 7.23 0.01 . 1 . . . . 3 W HH2 . 20123 1 22 . 1 1 3 3 TRP HZ2 H 1 7.48 0.01 . 1 . . . . 3 W HZ2 . 20123 1 23 . 1 1 3 3 TRP HZ3 H 1 7.14 0.01 . 1 . . . . 3 W HZ3 . 20123 1 24 . 1 1 3 3 TRP CB C 13 29.70 0.01 . 1 . . . . 3 W CB . 20123 1 25 . 1 1 3 3 TRP CD1 C 13 127.52 0.01 . 1 . . . . 3 W CD1 . 20123 1 26 . 1 1 3 3 TRP CE3 C 13 121.42 0.01 . 1 . . . . 3 W CE3 . 20123 1 27 . 1 1 3 3 TRP CH2 C 13 125.56 0.01 . 1 . . . . 3 W CH2 . 20123 1 28 . 1 1 3 3 TRP CZ2 C 13 115.29 0.01 . 1 . . . . 3 W CZ2 . 20123 1 29 . 1 1 3 3 TRP CZ3 C 13 122.82 0.01 . 1 . . . . 3 W CZ3 . 20123 1 30 . 1 1 4 4 VAL H H 1 7.33 0.01 . 1 . . . . 4 V HN . 20123 1 31 . 1 1 4 4 VAL HA H 1 3.72 0.01 . 1 . . . . 4 V HA . 20123 1 32 . 1 1 4 4 VAL HB H 1 2.03 0.01 . 1 . . . . 4 V HB . 20123 1 33 . 1 1 4 4 VAL HG11 H 1 0.88 0.01 . 1 . . . . 4 V HG11 . 20123 1 34 . 1 1 4 4 VAL HG12 H 1 0.88 0.01 . 1 . . . . 4 V HG12 . 20123 1 35 . 1 1 4 4 VAL HG13 H 1 0.88 0.01 . 1 . . . . 4 V HG13 . 20123 1 36 . 1 1 4 4 VAL HG21 H 1 0.85 0.01 . 2 . . . . 4 V HG21 . 20123 1 37 . 1 1 4 4 VAL HG22 H 1 0.85 0.01 . 2 . . . . 4 V HG22 . 20123 1 38 . 1 1 4 4 VAL HG23 H 1 0.85 0.01 . 2 . . . . 4 V HG23 . 20123 1 39 . 1 1 4 4 VAL CA C 13 65.73 0.01 . 1 . . . . 4 V CA . 20123 1 40 . 1 1 4 4 VAL CB C 13 32.92 0.01 . 1 . . . . 4 V CB . 20123 1 41 . 1 1 4 4 VAL CG1 C 13 21.28 0.01 . 2 . . . . 4 V CG1 . 20123 1 42 . 1 1 4 4 VAL CG2 C 13 21.55 0.01 . 2 . . . . 4 V CG2 . 20123 1 43 . 1 1 5 5 LEU H H 1 7.44 0.01 . 1 . . . . 5 L HN . 20123 1 44 . 1 1 5 5 LEU HA H 1 4.26 0.01 . 1 . . . . 5 L HA . 20123 1 45 . 1 1 5 5 LEU HB2 H 1 1.80 0.01 . 2 . . . . 5 L HB2 . 20123 1 46 . 1 1 5 5 LEU HB3 H 1 1.70 0.01 . 2 . . . . 5 L HB3 . 20123 1 47 . 1 1 5 5 LEU HD11 H 1 0.96 0.01 . 2 . . . . 5 L HD11 . 20123 1 48 . 1 1 5 5 LEU HD12 H 1 0.96 0.01 . 2 . . . . 5 L HD12 . 20123 1 49 . 1 1 5 5 LEU HD13 H 1 0.96 0.01 . 2 . . . . 5 L HD13 . 20123 1 50 . 1 1 5 5 LEU HD21 H 1 0.90 0.01 . 2 . . . . 5 L HD21 . 20123 1 51 . 1 1 5 5 LEU HD22 H 1 0.90 0.01 . 2 . . . . 5 L HD22 . 20123 1 52 . 1 1 5 5 LEU HD23 H 1 0.90 0.01 . 2 . . . . 5 L HD23 . 20123 1 53 . 1 1 5 5 LEU CB C 13 42.85 0.01 . 1 . . . . 5 L CB . 20123 1 54 . 1 1 5 5 LEU CD1 C 13 24.94 0.01 . 2 . . . . 5 L CD1 . 20123 1 55 . 1 1 5 5 LEU CD2 C 13 23.73 0.01 . 2 . . . . 5 L CD2 . 20123 1 56 . 1 1 6 6 VAL H H 1 7.85 0.01 . 1 . . . . 6 V HN . 20123 1 57 . 1 1 6 6 VAL HA H 1 3.79 0.01 . 1 . . . . 6 V HA . 20123 1 58 . 1 1 6 6 VAL HB H 1 2.13 0.01 . 1 . . . . 6 V HB . 20123 1 59 . 1 1 6 6 VAL HG11 H 1 1.05 0.01 . 2 . . . . 6 V HG11 . 20123 1 60 . 1 1 6 6 VAL HG12 H 1 1.05 0.01 . 2 . . . . 6 V HG12 . 20123 1 61 . 1 1 6 6 VAL HG13 H 1 1.05 0.01 . 2 . . . . 6 V HG13 . 20123 1 62 . 1 1 6 6 VAL HG21 H 1 0.99 0.01 . 2 . . . . 6 V HG21 . 20123 1 63 . 1 1 6 6 VAL HG22 H 1 0.99 0.01 . 2 . . . . 6 V HG22 . 20123 1 64 . 1 1 6 6 VAL HG23 H 1 0.99 0.01 . 2 . . . . 6 V HG23 . 20123 1 65 . 1 1 6 6 VAL CA C 13 66.45 0.01 . 1 . . . . 6 V CA . 20123 1 66 . 1 1 6 6 VAL CB C 13 33.06 0.01 . 1 . . . . 6 V CB . 20123 1 67 . 1 1 6 6 VAL CG1 C 13 22.19 0.01 . 2 . . . . 6 V CG1 . 20123 1 68 . 1 1 6 6 VAL CG2 C 13 21.17 0.01 . 2 . . . . 6 V CG2 . 20123 1 69 . 1 1 7 7 GLY H H 1 8.18 0.01 . 1 . . . . 7 G HN . 20123 1 70 . 1 1 7 7 GLY HA2 H 1 3.79 0.01 . 2 . . . . 7 G HA2 . 20123 1 71 . 1 1 7 7 GLY HA3 H 1 3.79 0.01 . 2 . . . . 7 G HA3 . 20123 1 72 . 1 1 7 7 GLY CA C 13 47.68 0.01 . 1 . . . . 7 G CA . 20123 1 73 . 1 1 8 8 GLY H H 1 7.93 0.01 . 1 . . . . 8 G HN . 20123 1 74 . 1 1 8 8 GLY HA2 H 1 3.95 0.01 . 2 . . . . 8 G HA2 . 20123 1 75 . 1 1 8 8 GLY HA3 H 1 3.95 0.01 . 2 . . . . 8 G HA3 . 20123 1 76 . 1 1 8 8 GLY CA C 13 47.45 0.01 . 1 . . . . 8 G CA . 20123 1 77 . 1 1 9 9 VAL H H 1 7.88 0.01 . 1 . . . . 9 V HN . 20123 1 78 . 1 1 9 9 VAL HA H 1 3.80 0.01 . 1 . . . . 9 V HA . 20123 1 79 . 1 1 9 9 VAL HB H 1 2.28 0.01 . 1 . . . . 9 V HB . 20123 1 80 . 1 1 9 9 VAL HG11 H 1 1.07 0.01 . 2 . . . . 9 V HG11 . 20123 1 81 . 1 1 9 9 VAL HG12 H 1 1.07 0.01 . 2 . . . . 9 V HG12 . 20123 1 82 . 1 1 9 9 VAL HG13 H 1 1.07 0.01 . 2 . . . . 9 V HG13 . 20123 1 83 . 1 1 9 9 VAL HG21 H 1 0.99 0.01 . 2 . . . . 9 V HG21 . 20123 1 84 . 1 1 9 9 VAL HG22 H 1 0.99 0.01 . 2 . . . . 9 V HG22 . 20123 1 85 . 1 1 9 9 VAL HG23 H 1 0.99 0.01 . 2 . . . . 9 V HG23 . 20123 1 86 . 1 1 9 9 VAL CA C 13 67.20 0.01 . 1 . . . . 9 V CA . 20123 1 87 . 1 1 9 9 VAL CB C 13 32.66 0.01 . 1 . . . . 9 V CB . 20123 1 88 . 1 1 9 9 VAL CG1 C 13 22.45 0.01 . 2 . . . . 9 V CG1 . 20123 1 89 . 1 1 9 9 VAL CG2 C 13 21.32 0.01 . 2 . . . . 9 V CG2 . 20123 1 90 . 1 1 10 10 LEU H H 1 8.22 0.01 . 1 . . . . 10 L HN . 20123 1 91 . 1 1 10 10 LEU HA H 1 4.15 0.01 . 1 . . . . 10 L HA . 20123 1 92 . 1 1 10 10 LEU HB2 H 1 1.90 0.01 . 2 . . . . 10 L HB2 . 20123 1 93 . 1 1 10 10 LEU HB3 H 1 1.60 0.01 . 2 . . . . 10 L HB3 . 20123 1 94 . 1 1 10 10 LEU HD11 H 1 0.97 0.01 . 2 . . . . 10 L HD11 . 20123 1 95 . 1 1 10 10 LEU HD12 H 1 0.97 0.01 . 2 . . . . 10 L HD12 . 20123 1 96 . 1 1 10 10 LEU HD13 H 1 0.97 0.01 . 2 . . . . 10 L HD13 . 20123 1 97 . 1 1 10 10 LEU HD21 H 1 0.92 0.01 . 2 . . . . 10 L HD21 . 20123 1 98 . 1 1 10 10 LEU HD22 H 1 0.92 0.01 . 2 . . . . 10 L HD22 . 20123 1 99 . 1 1 10 10 LEU HD23 H 1 0.92 0.01 . 2 . . . . 10 L HD23 . 20123 1 100 . 1 1 10 10 LEU CA C 13 59.06 0.01 . 1 . . . . 10 L CA . 20123 1 101 . 1 1 10 10 LEU CB C 13 42.21 0.01 . 1 . . . . 10 L CB . 20123 1 102 . 1 1 10 10 LEU CD1 C 13 25.32 0.01 . 2 . . . . 10 L CD1 . 20123 1 103 . 1 1 11 11 ALA H H 1 7.97 0.01 . 1 . . . . 11 A HN . 20123 1 104 . 1 1 11 11 ALA HA H 1 4.17 0.01 . 1 . . . . 11 A HA . 20123 1 105 . 1 1 11 11 ALA HB1 H 1 1.57 0.01 . 1 . . . . 11 A HB1 . 20123 1 106 . 1 1 11 11 ALA HB2 H 1 1.57 0.01 . 1 . . . . 11 A HB2 . 20123 1 107 . 1 1 11 11 ALA HB3 H 1 1.57 0.01 . 1 . . . . 11 A HB3 . 20123 1 108 . 1 1 11 11 ALA CA C 13 56.01 0.01 . 1 . . . . 11 A CA . 20123 1 109 . 1 1 12 12 ALA H H 1 7.80 0.01 . 1 . . . . 12 A HN . 20123 1 110 . 1 1 12 12 ALA HA H 1 4.21 0.01 . 1 . . . . 12 A HA . 20123 1 111 . 1 1 12 12 ALA HB1 H 1 1.61 0.01 . 1 . . . . 12 A HB1 . 20123 1 112 . 1 1 12 12 ALA HB2 H 1 1.61 0.01 . 1 . . . . 12 A HB2 . 20123 1 113 . 1 1 12 12 ALA HB3 H 1 1.61 0.01 . 1 . . . . 12 A HB3 . 20123 1 114 . 1 1 12 12 ALA CA C 13 56.01 0.01 . 1 . . . . 12 A CA . 20123 1 115 . 1 1 12 12 ALA CB C 13 18.42 0.01 . 1 . . . . 12 A CB . 20123 1 116 . 1 1 13 13 LEU H H 1 8.54 0.01 . 1 . . . . 13 L HN . 20123 1 117 . 1 1 13 13 LEU HA H 1 4.25 0.01 . 1 . . . . 13 L HA . 20123 1 118 . 1 1 13 13 LEU HB2 H 1 1.92 0.01 . 2 . . . . 13 L HB2 . 20123 1 119 . 1 1 13 13 LEU HB3 H 1 1.75 0.01 . 2 . . . . 13 L HB3 . 20123 1 120 . 1 1 13 13 LEU HD11 H 1 0.93 0.01 . 2 . . . . 13 L HD11 . 20123 1 121 . 1 1 13 13 LEU HD12 H 1 0.93 0.01 . 2 . . . . 13 L HD12 . 20123 1 122 . 1 1 13 13 LEU HD13 H 1 0.93 0.01 . 2 . . . . 13 L HD13 . 20123 1 123 . 1 1 13 13 LEU HD21 H 1 0.89 0.01 . 2 . . . . 13 L HD21 . 20123 1 124 . 1 1 13 13 LEU HD22 H 1 0.89 0.01 . 2 . . . . 13 L HD22 . 20123 1 125 . 1 1 13 13 LEU HD23 H 1 0.89 0.01 . 2 . . . . 13 L HD23 . 20123 1 126 . 1 1 13 13 LEU CB C 13 42.81 0.01 . 1 . . . . 13 L CB . 20123 1 127 . 1 1 13 13 LEU CD1 C 13 24.98 0.01 . 2 . . . . 13 L CD1 . 20123 1 128 . 1 1 13 13 LEU CD2 C 13 23.66 0.01 . 2 . . . . 13 L CD2 . 20123 1 129 . 1 1 14 14 ALA H H 1 8.59 0.01 . 1 . . . . 14 A HN . 20123 1 130 . 1 1 14 14 ALA HA H 1 4.09 0.01 . 1 . . . . 14 A HA . 20123 1 131 . 1 1 14 14 ALA HB1 H 1 1.57 0.01 . 1 . . . . 14 A HB1 . 20123 1 132 . 1 1 14 14 ALA HB2 H 1 1.57 0.01 . 1 . . . . 14 A HB2 . 20123 1 133 . 1 1 14 14 ALA HB3 H 1 1.57 0.01 . 1 . . . . 14 A HB3 . 20123 1 134 . 1 1 14 14 ALA CA C 13 56.65 0.01 . 1 . . . . 14 A CA . 20123 1 135 . 1 1 15 15 ALA H H 1 8.11 0.01 . 1 . . . . 15 A HN . 20123 1 136 . 1 1 15 15 ALA HA H 1 4.12 0.01 . 1 . . . . 15 A HA . 20123 1 137 . 1 1 15 15 ALA HB1 H 1 1.60 0.01 . 1 . . . . 15 A HB1 . 20123 1 138 . 1 1 15 15 ALA HB2 H 1 1.60 0.01 . 1 . . . . 15 A HB2 . 20123 1 139 . 1 1 15 15 ALA HB3 H 1 1.60 0.01 . 1 . . . . 15 A HB3 . 20123 1 140 . 1 1 15 15 ALA CA C 13 56.23 0.01 . 1 . . . . 15 A CA . 20123 1 141 . 1 1 15 15 ALA CB C 13 18.42 0.01 . 1 . . . . 15 A CB . 20123 1 142 . 1 1 16 16 TYR H H 1 8.47 0.01 . 1 . . . . 16 Y HN . 20123 1 143 . 1 1 16 16 TYR HA H 1 4.22 0.01 . 1 . . . . 16 Y HA . 20123 1 144 . 1 1 16 16 TYR HB2 H 1 3.40 0.01 . 2 . . . . 16 Y HB2 . 20123 1 145 . 1 1 16 16 TYR HB3 H 1 3.29 0.01 . 2 . . . . 16 Y HB3 . 20123 1 146 . 1 1 16 16 TYR HD1 H 1 7.17 0.01 . 3 . . . . 16 Y HD1 . 20123 1 147 . 1 1 16 16 TYR HD2 H 1 7.17 0.01 . 3 . . . . 16 Y HD2 . 20123 1 148 . 1 1 16 16 TYR HE1 H 1 6.82 0.01 . 3 . . . . 16 Y HE1 . 20123 1 149 . 1 1 16 16 TYR HE2 H 1 6.82 0.01 . 3 . . . . 16 Y HE2 . 20123 1 150 . 1 1 16 16 TYR CA C 13 62.79 0.01 . 1 . . . . 16 Y CA . 20123 1 151 . 1 1 16 16 TYR CB C 13 39.06 0.01 . 1 . . . . 16 Y CB . 20123 1 152 . 1 1 16 16 TYR CD1 C 13 133.69 0.01 . 3 . . . . 16 Y CD . 20123 1 153 . 1 1 16 16 TYR CD2 C 13 133.69 0.01 . 3 . . . . 16 Y CD . 20123 1 154 . 1 1 16 16 TYR CE1 C 13 119.00 0.01 . 3 . . . . 16 Y CE . 20123 1 155 . 1 1 16 16 TYR CE2 C 13 119.00 0.01 . 3 . . . . 16 Y CE . 20123 1 156 . 1 1 17 17 CYS H H 1 8.86 0.01 . 1 . . . . 17 C HN . 20123 1 157 . 1 1 17 17 CYS HA H 1 3.98 0.01 . 1 . . . . 17 C HA . 20123 1 158 . 1 1 17 17 CYS HB2 H 1 3.22 0.01 . 2 . . . . 17 C HB2 . 20123 1 159 . 1 1 17 17 CYS HB3 H 1 2.92 0.01 . 2 . . . . 17 C HB3 . 20123 1 160 . 1 1 17 17 CYS CB C 13 27.30 0.01 . 1 . . . . 17 C CB . 20123 1 161 . 1 1 18 18 LEU H H 1 8.68 0.01 . 1 . . . . 18 L HN . 20123 1 162 . 1 1 18 18 LEU HA H 1 4.19 0.01 . 1 . . . . 18 L HA . 20123 1 163 . 1 1 18 18 LEU HB2 H 1 1.90 0.01 . 2 . . . . 18 L HB2 . 20123 1 164 . 1 1 18 18 LEU HB3 H 1 1.68 0.01 . 2 . . . . 18 L HB3 . 20123 1 165 . 1 1 18 18 LEU HD11 H 1 0.91 0.01 . 2 . . . . 18 L HD11 . 20123 1 166 . 1 1 18 18 LEU HD12 H 1 0.91 0.01 . 2 . . . . 18 L HD12 . 20123 1 167 . 1 1 18 18 LEU HD13 H 1 0.91 0.01 . 2 . . . . 18 L HD13 . 20123 1 168 . 1 1 18 18 LEU HD21 H 1 0.91 0.01 . 2 . . . . 18 L HD21 . 20123 1 169 . 1 1 18 18 LEU HD22 H 1 0.91 0.01 . 2 . . . . 18 L HD22 . 20123 1 170 . 1 1 18 18 LEU HD23 H 1 0.91 0.01 . 2 . . . . 18 L HD23 . 20123 1 171 . 1 1 18 18 LEU CA C 13 58.56 0.01 . 1 . . . . 18 L CA . 20123 1 172 . 1 1 18 18 LEU CB C 13 42.81 0.01 . 1 . . . . 18 L CB . 20123 1 173 . 1 1 18 18 LEU CD1 C 13 24.98 0.01 . 2 . . . . 18 L CD1 . 20123 1 174 . 1 1 19 19 SER H H 1 8.14 0.01 . 1 . . . . 19 S HN . 20123 1 175 . 1 1 19 19 SER HA H 1 4.31 0.01 . 1 . . . . 19 S HA . 20123 1 176 . 1 1 19 19 SER HB2 H 1 4.02 0.01 . 2 . . . . 19 S HB2 . 20123 1 177 . 1 1 19 19 SER HB3 H 1 4.02 0.01 . 2 . . . . 19 S HB3 . 20123 1 178 . 1 1 19 19 SER CA C 13 61.94 0.01 . 1 . . . . 19 S CA . 20123 1 179 . 1 1 19 19 SER CB C 13 64.41 0.01 . 1 . . . . 19 S CB . 20123 1 180 . 1 1 20 20 THR H H 1 7.78 0.01 . 1 . . . . 20 T HN . 20123 1 181 . 1 1 20 20 THR HA H 1 4.25 0.01 . 1 . . . . 20 T HA . 20123 1 182 . 1 1 20 20 THR HB H 1 4.18 0.01 . 1 . . . . 20 T HB . 20123 1 183 . 1 1 20 20 THR HG21 H 1 1.07 0.01 . 1 . . . . 20 T HG21 . 20123 1 184 . 1 1 20 20 THR HG22 H 1 1.07 0.01 . 1 . . . . 20 T HG22 . 20123 1 185 . 1 1 20 20 THR HG23 H 1 1.07 0.01 . 1 . . . . 20 T HG23 . 20123 1 186 . 1 1 20 20 THR CA C 13 64.31 0.01 . 1 . . . . 20 T CA . 20123 1 187 . 1 1 20 20 THR CB C 13 70.86 0.01 . 1 . . . . 20 T CB . 20123 1 188 . 1 1 20 20 THR CG2 C 13 21.81 0.01 . 1 . . . . 20 T CG2 . 20123 1 189 . 1 1 21 21 GLY H H 1 8.03 0.01 . 1 . . . . 21 G HN . 20123 1 190 . 1 1 21 21 GLY HA2 H 1 4.08 0.01 . 2 . . . . 21 G HA2 . 20123 1 191 . 1 1 21 21 GLY HA3 H 1 3.99 0.01 . 2 . . . . 21 G HA3 . 20123 1 192 . 1 1 21 21 GLY CA C 13 46.05 0.01 . 1 . . . . 21 G CA . 20123 1 193 . 1 1 22 22 SER H H 1 8.05 0.01 . 1 . . . . 22 S HN . 20123 1 194 . 1 1 22 22 SER HA H 1 4.48 0.01 . 1 . . . . 22 S HA . 20123 1 195 . 1 1 22 22 SER HB2 H 1 4.02 0.01 . 2 . . . . 22 S HB2 . 20123 1 196 . 1 1 22 22 SER HB3 H 1 3.97 0.01 . 2 . . . . 22 S HB3 . 20123 1 197 . 1 1 22 22 SER CA C 13 60.00 0.01 . 1 . . . . 22 S CA . 20123 1 198 . 1 1 22 22 SER CB C 13 64.75 0.01 . 1 . . . . 22 S CB . 20123 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 20123 _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 25 _Conformer_stat_list.Conformer_selection_criteria 'structures with the least restraint violations' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _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 20123 _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 'DGSA-distance geometry simulated annealing' . . . 20123 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 . 20123 1 stop_ save_