data_50152 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50152 _Entry.Title ; Coat protein of filamentous bacteriophage IKe (fIKE); backbone chemical shifts assignment by 4D Non-uniformly sampled CANCOCX ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-07 _Entry.Accession_date 2020-01-07 _Entry.Last_release_date 2020-01-08 _Entry.Original_release_date 2020-01-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'MAX solid-state NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Gal Porat . . . 0000-0003-1284-2945 50152 2 Amir Goldbourt . . . 0000-0002-7307-3417 50152 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'School of Chemistry, Tel Aviv University' . 50152 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50152 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 50152 '15N chemical shifts' 36 50152 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 . . 2020-08-20 2020-01-07 update author 'update assignments, etc.' 50152 1 . . 2020-07-01 2020-01-07 original author 'original release' 50152 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6a7f 'Cryo-EM structure of filamentous bacteriophage IKe' 50152 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50152 _Citation.ID 1 _Citation.Name 'Assignment of the coat protein of intact IKe filamentous bacteriophage' _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32603513 _Citation.DOI 10.1002/mrc.5072 _Citation.Full_citation . _Citation.Title ; Nonuniformly sampled exclusively-13C/15N 4D solid-state NMR experiments: Assignment and characterization of IKe phage capsid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Magn. Reson. Chem.' _Citation.Journal_name_full 'Magnetic resonance in chemistry : MRC' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-458X _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 . _Citation.Page_last . _Citation.Year 2020 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gal Porat G. . . . 50152 1 2 Orr Lusky O. S. . . 50152 1 3 Nir Dayan N. . . . 50152 1 4 Amir Goldbourt A. . . . 50152 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50152 _Assembly.ID 1 _Assembly.Name 'IKe capsid' _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 'multimer comprising pentamers separated by specific rise (16.77A) and twist (38.52 deg)' _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 g8p 1 $entity_1 . . yes native no no . . . 50152 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50152 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'fIKE Coat Protein' _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 ; AEPNAATNYATEAMDSLKTQ AIDLISQTWPVVTTVVVAGL VIRLFKKFSSKAV ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID virus 50152 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 . ALA . 50152 1 2 . GLU . 50152 1 3 . PRO . 50152 1 4 . ASN . 50152 1 5 . ALA . 50152 1 6 . ALA . 50152 1 7 . THR . 50152 1 8 . ASN . 50152 1 9 . TYR . 50152 1 10 . ALA . 50152 1 11 . THR . 50152 1 12 . GLU . 50152 1 13 . ALA . 50152 1 14 . MET . 50152 1 15 . ASP . 50152 1 16 . SER . 50152 1 17 . LEU . 50152 1 18 . LYS . 50152 1 19 . THR . 50152 1 20 . GLN . 50152 1 21 . ALA . 50152 1 22 . ILE . 50152 1 23 . ASP . 50152 1 24 . LEU . 50152 1 25 . ILE . 50152 1 26 . SER . 50152 1 27 . GLN . 50152 1 28 . THR . 50152 1 29 . TRP . 50152 1 30 . PRO . 50152 1 31 . VAL . 50152 1 32 . VAL . 50152 1 33 . THR . 50152 1 34 . THR . 50152 1 35 . VAL . 50152 1 36 . VAL . 50152 1 37 . VAL . 50152 1 38 . ALA . 50152 1 39 . GLY . 50152 1 40 . LEU . 50152 1 41 . VAL . 50152 1 42 . ILE . 50152 1 43 . ARG . 50152 1 44 . LEU . 50152 1 45 . PHE . 50152 1 46 . LYS . 50152 1 47 . LYS . 50152 1 48 . PHE . 50152 1 49 . SER . 50152 1 50 . SER . 50152 1 51 . LYS . 50152 1 52 . ALA . 50152 1 53 . VAL . 50152 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 . ALA 1 1 50152 1 . GLU 2 2 50152 1 . PRO 3 3 50152 1 . ASN 4 4 50152 1 . ALA 5 5 50152 1 . ALA 6 6 50152 1 . THR 7 7 50152 1 . ASN 8 8 50152 1 . TYR 9 9 50152 1 . ALA 10 10 50152 1 . THR 11 11 50152 1 . GLU 12 12 50152 1 . ALA 13 13 50152 1 . MET 14 14 50152 1 . ASP 15 15 50152 1 . SER 16 16 50152 1 . LEU 17 17 50152 1 . LYS 18 18 50152 1 . THR 19 19 50152 1 . GLN 20 20 50152 1 . ALA 21 21 50152 1 . ILE 22 22 50152 1 . ASP 23 23 50152 1 . LEU 24 24 50152 1 . ILE 25 25 50152 1 . SER 26 26 50152 1 . GLN 27 27 50152 1 . THR 28 28 50152 1 . TRP 29 29 50152 1 . PRO 30 30 50152 1 . VAL 31 31 50152 1 . VAL 32 32 50152 1 . THR 33 33 50152 1 . THR 34 34 50152 1 . VAL 35 35 50152 1 . VAL 36 36 50152 1 . VAL 37 37 50152 1 . ALA 38 38 50152 1 . GLY 39 39 50152 1 . LEU 40 40 50152 1 . VAL 41 41 50152 1 . ILE 42 42 50152 1 . ARG 43 43 50152 1 . LEU 44 44 50152 1 . PHE 45 45 50152 1 . LYS 46 46 50152 1 . LYS 47 47 50152 1 . PHE 48 48 50152 1 . SER 49 49 50152 1 . SER 50 50 50152 1 . LYS 51 51 50152 1 . ALA 52 52 50152 1 . VAL 53 53 50152 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50152 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10861 organism . inovirus inovirus . . Viruses . inovirus . . . . . . . . . . . . 'gene VIII' . 50152 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50152 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50152 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50152 _Sample.ID 1 _Sample.Name 'fIKe intact filamentous bacteriophage virus' _Sample.Type 'precipitated solid' _Sample.Sub_type . _Sample.Details 'precipitated from by adding 5% (w/v) of PEG 8000 and 10 mM MgCl2 to a 10mM TRIS buffer pH 8.0' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'TRIS BUFFER' _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 200 300 mg/mL . . . . 50152 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50152 _Sample.ID 2 _Sample.Name 'fIKe intact filamentous bacteriophage virus' _Sample.Type 'precipitated solid' _Sample.Sub_type . _Sample.Details ; precipitated from by adding 5% (w/v) of PEG 8000 and 10 mM MgCl2 to a 10mM TRIS buffer pH 8.0; Isotopic labeling: 1-13C-glucose & U-100% 15N. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'TRIS BUFFER' _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 200 300 mg/mL . . . . 50152 2 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 50152 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition1 _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 8.0 . pH 50152 1 temperature 263 15 K 50152 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1_NMRPipe _Software.Sf_category software _Software.Sf_framecode software_1_NMRPipe _Software.Entry_ID 50152 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 50152 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50152 1 stop_ save_ save_software_2_NMRbox _Software.Sf_category software _Software.Sf_framecode software_2_NMRbox _Software.Entry_ID 50152 _Software.ID 2 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'UConn Health Center' . . 50152 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'virtual machine' 50152 2 stop_ save_ save_software_3_SPARKY _Software.Sf_category software _Software.Sf_framecode software_3_SPARKY _Software.Entry_ID 50152 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50152 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 50152 3 stop_ save_ save_software_4_TALOS _Software.Sf_category software _Software.Sf_framecode software_4_TALOS _Software.Entry_ID 50152 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 50152 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'secondary structure prediction' 50152 4 stop_ save_ save_software_5_SMILE _Software.Sf_category software _Software.Sf_framecode software_5_SMILE _Software.Entry_ID 50152 _Software.ID 5 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Ying, Delaglio, Torchia, and Bax' . . 50152 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50152 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50152 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III 600 MHz NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50152 _Experiment_list.ID 1 _Experiment_list.Details '4D CANCOCX was non-uniformly sampled (NUS).' 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 '4D CANCOCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 2 '2D J-based zfr-INADEQUATE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 3 '2D RFDR 3ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 4 '2D RFDR 8ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 5 '2D DARR 15ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 6 '2D DARR 100ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 7 '2D DARR 350ms' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50152 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1_ref1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1_ref1 _Chem_shift_reference.Entry_ID 50152 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref1 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methylene carbons' . . . . ppm 40.48 external direct 0.251449528 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . 50152 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 39.27 external direct 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . 50152 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50152 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name ike_coat _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_ref1 _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 '4D CANCOCX' . . . 50152 1 2 '2D J-based zfr-INADEQUATE' . . . 50152 1 3 '2D RFDR 3ms' . . . 50152 1 4 '2D RFDR 8ms' . . . 50152 1 5 '2D DARR 15ms' . . . 50152 1 6 '2D DARR 100ms' . . . 50152 1 7 '2D DARR 350ms' . . . 50152 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ALA C C 13 174.8 . . 1 . . . . . 1 A C . 50152 1 2 . 1 . 1 1 1 ALA CA C 13 51.89 . . 1 . . . . . 1 A CA . 50152 1 3 . 1 . 1 1 1 ALA CB C 13 19.83 . . 1 . . . . . 1 A CB . 50152 1 4 . 1 . 1 2 2 GLU C C 13 179.3 . . 1 . . . . . 2 E C . 50152 1 5 . 1 . 1 2 2 GLU CA C 13 54.4 . . 1 . . . . . 2 E CA . 50152 1 6 . 1 . 1 2 2 GLU CG C 13 35.8 . . 1 . . . . . 2 E CG . 50152 1 7 . 1 . 1 3 3 PRO C C 13 175.5 . . 1 . . . . . 3 P C . 50152 1 8 . 1 . 1 3 3 PRO CA C 13 63.52 . . 1 . . . . . 3 P CA . 50152 1 9 . 1 . 1 3 3 PRO CB C 13 32.12 . . 1 . . . . . 3 P CB . 50152 1 10 . 1 . 1 3 3 PRO CG C 13 27.57 . . 1 . . . . . 3 P CG . 50152 1 11 . 1 . 1 3 3 PRO CD C 13 50.75 . . 1 . . . . . 3 P CD . 50152 1 12 . 1 . 1 4 4 ASN C C 13 175.4 . . 1 . . . . . 4 N C . 50152 1 13 . 1 . 1 4 4 ASN CA C 13 53.2 . . 1 . . . . . 4 N CA . 50152 1 14 . 1 . 1 4 4 ASN CB C 13 38.84 . . 1 . . . . . 4 N CB . 50152 1 15 . 1 . 1 4 4 ASN CG C 13 177.7 . . 1 . . . . . 4 N CG . 50152 1 16 . 1 . 1 5 5 ALA C C 13 177.0 . . 1 . . . . . 5 A C . 50152 1 17 . 1 . 1 5 5 ALA CA C 13 57.1 . . 1 . . . . . 5 A CA . 50152 1 18 . 1 . 1 5 5 ALA CB C 13 19.75 . . 1 . . . . . 5 A CB . 50152 1 19 . 1 . 1 6 6 ALA C C 13 175.4 . . 1 . . . . . 6 A C . 50152 1 20 . 1 . 1 6 6 ALA CA C 13 53.49 . . 1 . . . . . 6 A CA . 50152 1 21 . 1 . 1 6 6 ALA CB C 13 19.39 . . 1 . . . . . 6 A CB . 50152 1 22 . 1 . 1 6 6 ALA N N 15 120.0 . . 1 . . . . . 6 A N . 50152 1 23 . 1 . 1 8 8 ASN C C 13 177.8 . . 1 . . . . . 8 N C . 50152 1 24 . 1 . 1 8 8 ASN CA C 13 52.9 . . 1 . . . . . 8 N CA . 50152 1 25 . 1 . 1 8 8 ASN CB C 13 38.94 . . 1 . . . . . 8 N CB . 50152 1 26 . 1 . 1 8 8 ASN CG C 13 177.1 . . 1 . . . . . 8 N CG . 50152 1 27 . 1 . 1 9 9 TYR C C 13 178.3 . . 1 . . . . . 9 Y C . 50152 1 28 . 1 . 1 9 9 TYR CA C 13 60.73 . . 1 . . . . . 9 Y CA . 50152 1 29 . 1 . 1 9 9 TYR CB C 13 37.28 . . 1 . . . . . 9 Y CB . 50152 1 30 . 1 . 1 9 9 TYR CG C 13 129.7 . . 1 . . . . . 9 Y CG . 50152 1 31 . 1 . 1 9 9 TYR CD1 C 13 133.2 . . 1 . . . . . 9 Y CD1 . 50152 1 32 . 1 . 1 9 9 TYR CD2 C 13 133.5 . . 1 . . . . . 9 Y CD2 . 50152 1 33 . 1 . 1 9 9 TYR CE1 C 13 118.7 . . 1 . . . . . 9 Y CE1 . 50152 1 34 . 1 . 1 9 9 TYR CE2 C 13 118.0 . . 1 . . . . . 9 Y CE2 . 50152 1 35 . 1 . 1 9 9 TYR CZ C 13 157.7 . . 1 . . . . . 9 Y CZ . 50152 1 36 . 1 . 1 10 10 ALA C C 13 179.0 . . 1 . . . . . 10 A C . 50152 1 37 . 1 . 1 10 10 ALA CA C 13 54.83 . . 1 . . . . . 10 A CA . 50152 1 38 . 1 . 1 10 10 ALA CB C 13 18.41 . . 1 . . . . . 10 A CB . 50152 1 39 . 1 . 1 10 10 ALA N N 15 121.8 . . 1 . . . . . 10 A N . 50152 1 40 . 1 . 1 11 11 THR C C 13 177.2 . . 1 . . . . . 11 T C . 50152 1 41 . 1 . 1 11 11 THR CA C 13 66.27 . . 1 . . . . . 11 T CA . 50152 1 42 . 1 . 1 11 11 THR CB C 13 68.36 . . 1 . . . . . 11 T CB . 50152 1 43 . 1 . 1 11 11 THR CG2 C 13 21.79 . . 1 . . . . . 11 T CG2 . 50152 1 44 . 1 . 1 11 11 THR N N 15 115.2 . . 1 . . . . . 11 T N . 50152 1 45 . 1 . 1 12 12 GLU C C 13 179.3 . . 1 . . . . . 12 E C . 50152 1 46 . 1 . 1 12 12 GLU CA C 13 59.54 . . 1 . . . . . 12 E CA . 50152 1 47 . 1 . 1 12 12 GLU CB C 13 29.41 . . 1 . . . . . 12 E CB . 50152 1 48 . 1 . 1 12 12 GLU CG C 13 35.68 . . 1 . . . . . 12 E CG . 50152 1 49 . 1 . 1 12 12 GLU CD C 13 179.3 . . 1 . . . . . 12 E CD . 50152 1 50 . 1 . 1 13 13 ALA C C 13 179.8 . . 1 . . . . . 13 A C . 50152 1 51 . 1 . 1 13 13 ALA CA C 13 55.12 . . 1 . . . . . 13 A CA . 50152 1 52 . 1 . 1 13 13 ALA CB C 13 19.83 . . 1 . . . . . 13 A CB . 50152 1 53 . 1 . 1 14 14 MET C C 13 179.0 . . 1 . . . . . 14 M C . 50152 1 54 . 1 . 1 14 14 MET CA C 13 57.06 . . 1 . . . . . 14 M CA . 50152 1 55 . 1 . 1 14 14 MET CB C 13 30.47 . . 1 . . . . . 14 M CB . 50152 1 56 . 1 . 1 14 14 MET N N 15 117.9 . . 1 . . . . . 14 M N . 50152 1 57 . 1 . 1 15 15 ASP C C 13 179.0 . . 1 . . . . . 15 D C . 50152 1 58 . 1 . 1 15 15 ASP CA C 13 57.59 . . 1 . . . . . 15 D CA . 50152 1 59 . 1 . 1 15 15 ASP CB C 13 41.08 . . 1 . . . . . 15 D CB . 50152 1 60 . 1 . 1 15 15 ASP CG C 13 181.0 . . 1 . . . . . 15 D CG . 50152 1 61 . 1 . 1 15 15 ASP N N 15 121.3 . . 1 . . . . . 15 D N . 50152 1 62 . 1 . 1 16 16 SER C C 13 177.7 . . 1 . . . . . 16 S C . 50152 1 63 . 1 . 1 16 16 SER CA C 13 61.12 . . 1 . . . . . 16 S CA . 50152 1 64 . 1 . 1 16 16 SER CB C 13 63.24 . . 1 . . . . . 16 S CB . 50152 1 65 . 1 . 1 16 16 SER N N 15 116.1 . . 1 . . . . . 16 S N . 50152 1 66 . 1 . 1 17 17 LEU C C 13 177.9 . . 1 . . . . . 17 L C . 50152 1 67 . 1 . 1 17 17 LEU CA C 13 58.11 . . 1 . . . . . 17 L CA . 50152 1 68 . 1 . 1 17 17 LEU CB C 13 43.29 . . 1 . . . . . 17 L CB . 50152 1 69 . 1 . 1 17 17 LEU CG C 13 26.84 . . 1 . . . . . 17 L CG . 50152 1 70 . 1 . 1 17 17 LEU CD1 C 13 24.02 . . 1 . . . . . 17 L CD1 . 50152 1 71 . 1 . 1 17 17 LEU N N 15 121.9 . . 1 . . . . . 17 L N . 50152 1 72 . 1 . 1 18 18 LYS C C 13 178.2 . . 1 . . . . . 18 K C . 50152 1 73 . 1 . 1 18 18 LYS CA C 13 61.02 . . 1 . . . . . 18 K CA . 50152 1 74 . 1 . 1 18 18 LYS CB C 13 32.3 . . 1 . . . . . 18 K CB . 50152 1 75 . 1 . 1 18 18 LYS CG C 13 25.43 . . 1 . . . . . 18 K CG . 50152 1 76 . 1 . 1 18 18 LYS CD C 13 29.51 . . 1 . . . . . 18 K CD . 50152 1 77 . 1 . 1 18 18 LYS CE C 13 41.89 . . 1 . . . . . 18 K CE . 50152 1 78 . 1 . 1 18 18 LYS N N 15 119.6 . . 1 . . . . . 18 K N . 50152 1 79 . 1 . 1 19 19 THR C C 13 177.1 . . 1 . . . . . 19 T C . 50152 1 80 . 1 . 1 19 19 THR CA C 13 66.77 . . 1 . . . . . 19 T CA . 50152 1 81 . 1 . 1 19 19 THR CB C 13 68.94 . . 1 . . . . . 19 T CB . 50152 1 82 . 1 . 1 19 19 THR CG2 C 13 21.98 . . 1 . . . . . 19 T CG2 . 50152 1 83 . 1 . 1 19 19 THR N N 15 114.6 . . 1 . . . . . 19 T N . 50152 1 84 . 1 . 1 20 20 GLN C C 13 179.3 . . 1 . . . . . 20 Q C . 50152 1 85 . 1 . 1 20 20 GLN CA C 13 59.4 . . 1 . . . . . 20 Q CA . 50152 1 86 . 1 . 1 20 20 GLN CB C 13 29.42 . . 1 . . . . . 20 Q CB . 50152 1 87 . 1 . 1 20 20 GLN CG C 13 36.5 . . 1 . . . . . 20 Q CG . 50152 1 88 . 1 . 1 20 20 GLN CD C 13 183.6 . . 1 . . . . . 20 Q CD . 50152 1 89 . 1 . 1 20 20 GLN N N 15 121.0 . . 1 . . . . . 20 Q N . 50152 1 90 . 1 . 1 21 21 ALA C C 13 178.5 . . 1 . . . . . 21 A C . 50152 1 91 . 1 . 1 21 21 ALA CA C 13 55.73 . . 1 . . . . . 21 A CA . 50152 1 92 . 1 . 1 21 21 ALA CB C 13 17.57 . . 1 . . . . . 21 A CB . 50152 1 93 . 1 . 1 21 21 ALA N N 15 123.5 . . 1 . . . . . 21 A N . 50152 1 94 . 1 . 1 22 22 ILE C C 13 179.2 . . 1 . . . . . 22 I C . 50152 1 95 . 1 . 1 22 22 ILE CA C 13 65.91 . . 1 . . . . . 22 I CA . 50152 1 96 . 1 . 1 22 22 ILE CB C 13 38.16 . . 1 . . . . . 22 I CB . 50152 1 97 . 1 . 1 22 22 ILE CG1 C 13 30.29 . . 1 . . . . . 22 I CG1 . 50152 1 98 . 1 . 1 22 22 ILE CG2 C 13 17.19 . . 1 . . . . . 22 I CG2 . 50152 1 99 . 1 . 1 22 22 ILE CD1 C 13 14.04 . . 1 . . . . . 22 I CD1 . 50152 1 100 . 1 . 1 22 22 ILE N N 15 118.8 . . 1 . . . . . 22 I N . 50152 1 101 . 1 . 1 23 23 ASP C C 13 179.0 . . 1 . . . . . 23 D C . 50152 1 102 . 1 . 1 23 23 ASP CA C 13 57.44 . . 1 . . . . . 23 D CA . 50152 1 103 . 1 . 1 23 23 ASP CB C 13 41.08 . . 1 . . . . . 23 D CB . 50152 1 104 . 1 . 1 23 23 ASP N N 15 120.9 . . 1 . . . . . 23 D N . 50152 1 105 . 1 . 1 24 24 LEU C C 13 181.0 . . 1 . . . . . 24 L C . 50152 1 106 . 1 . 1 24 24 LEU CA C 13 58.3 . . 1 . . . . . 24 L CA . 50152 1 107 . 1 . 1 24 24 LEU CB C 13 41.91 . . 1 . . . . . 24 L CB . 50152 1 108 . 1 . 1 24 24 LEU CG C 13 27.72 . . 1 . . . . . 24 L CG . 50152 1 109 . 1 . 1 24 24 LEU N N 15 121.5 . . 1 . . . . . 24 L N . 50152 1 110 . 1 . 1 25 25 ILE C C 13 178.9 . . 1 . . . . . 25 I C . 50152 1 111 . 1 . 1 25 25 ILE CA C 13 66.76 . . 1 . . . . . 25 I CA . 50152 1 112 . 1 . 1 25 25 ILE CB C 13 38.33 . . 1 . . . . . 25 I CB . 50152 1 113 . 1 . 1 25 25 ILE CG1 C 13 29.59 . . 1 . . . . . 25 I CG1 . 50152 1 114 . 1 . 1 25 25 ILE CG2 C 13 18.37 . . 1 . . . . . 25 I CG2 . 50152 1 115 . 1 . 1 25 25 ILE CD1 C 13 14.61 . . 1 . . . . . 25 I CD1 . 50152 1 116 . 1 . 1 25 25 ILE N N 15 124.4 . . 1 . . . . . 25 I N . 50152 1 117 . 1 . 1 26 26 SER C C 13 175.9 . . 1 . . . . . 26 S C . 50152 1 118 . 1 . 1 26 26 SER CA C 13 62.24 . . 1 . . . . . 26 S CA . 50152 1 119 . 1 . 1 26 26 SER CB C 13 62.94 . . 1 . . . . . 26 S CB . 50152 1 120 . 1 . 1 26 26 SER N N 15 116.7 . . 1 . . . . . 26 S N . 50152 1 121 . 1 . 1 27 27 GLN C C 13 177.4 . . 1 . . . . . 27 Q C . 50152 1 122 . 1 . 1 27 27 GLN CA C 13 56.55 . . 1 . . . . . 27 Q CA . 50152 1 123 . 1 . 1 27 27 GLN CB C 13 28.8 . . 1 . . . . . 27 Q CB . 50152 1 124 . 1 . 1 27 27 GLN CG C 13 33.75 . . 1 . . . . . 27 Q CG . 50152 1 125 . 1 . 1 27 27 GLN CD C 13 179.4 . . 1 . . . . . 27 Q CD . 50152 1 126 . 1 . 1 27 27 GLN N N 15 117.4 . . 1 . . . . . 27 Q N . 50152 1 127 . 1 . 1 28 28 THR C C 13 177.2 . . 1 . . . . . 28 T C . 50152 1 128 . 1 . 1 28 28 THR CA C 13 66.48 . . 1 . . . . . 28 T CA . 50152 1 129 . 1 . 1 28 28 THR CB C 13 68.48 . . 1 . . . . . 28 T CB . 50152 1 130 . 1 . 1 28 28 THR CG2 C 13 20.78 . . 1 . . . . . 28 T CG2 . 50152 1 131 . 1 . 1 28 28 THR N N 15 118.8 . . 1 . . . . . 28 T N . 50152 1 132 . 1 . 1 29 29 TRP C C 13 175.0 . . 1 . . . . . 29 W C . 50152 1 133 . 1 . 1 29 29 TRP CA C 13 63.8 . . 1 . . . . . 29 W CA . 50152 1 134 . 1 . 1 29 29 TRP CB C 13 28.36 . . 1 . . . . . 29 W CB . 50152 1 135 . 1 . 1 29 29 TRP CD1 C 13 127.3 . . 1 . . . . . 29 W CD1 . 50152 1 136 . 1 . 1 29 29 TRP CE2 C 13 139.8 . . 1 . . . . . 29 W CE2 . 50152 1 137 . 1 . 1 29 29 TRP N N 15 122.8 . . 1 . . . . . 29 W N . 50152 1 138 . 1 . 1 30 30 PRO C C 13 179.4 . . 1 . . . . . 30 P C . 50152 1 139 . 1 . 1 30 30 PRO CA C 13 65.73 . . 1 . . . . . 30 P CA . 50152 1 140 . 1 . 1 30 30 PRO CB C 13 32.08 . . 1 . . . . . 30 P CB . 50152 1 141 . 1 . 1 30 30 PRO CG C 13 28.49 . . 1 . . . . . 30 P CG . 50152 1 142 . 1 . 1 30 30 PRO CD C 13 50.64 . . 1 . . . . . 30 P CD . 50152 1 143 . 1 . 1 30 30 PRO N N 15 132.4 . . 1 . . . . . 30 P N . 50152 1 144 . 1 . 1 31 31 VAL C C 13 180.6 . . 1 . . . . . 31 V C . 50152 1 145 . 1 . 1 31 31 VAL CA C 13 62.95 . . 1 . . . . . 31 V CA . 50152 1 146 . 1 . 1 31 31 VAL CB C 13 33.37 . . 1 . . . . . 31 V CB . 50152 1 147 . 1 . 1 31 31 VAL CG1 C 13 22.47 . . 1 . . . . . 31 V CG1 . 50152 1 148 . 1 . 1 31 31 VAL CG2 C 13 20.67 . . 1 . . . . . 31 V CG2 . 50152 1 149 . 1 . 1 32 32 VAL C C 13 179.4 . . 1 . . . . . 32 V C . 50152 1 150 . 1 . 1 32 32 VAL CA C 13 65.61 . . 1 . . . . . 32 V CA . 50152 1 151 . 1 . 1 32 32 VAL CB C 13 31.94 . . 1 . . . . . 32 V CB . 50152 1 152 . 1 . 1 32 32 VAL CG1 C 13 22.49 . . 1 . . . . . 32 V CG1 . 50152 1 153 . 1 . 1 32 32 VAL CG2 C 13 20.69 . . 1 . . . . . 32 V CG2 . 50152 1 154 . 1 . 1 33 33 THR CA C 13 66.93 . . 1 . . . . . 33 T CA . 50152 1 155 . 1 . 1 33 33 THR N N 15 117.7 . . 1 . . . . . 33 T N . 50152 1 156 . 1 . 1 34 34 THR C C 13 176.6 . . 1 . . . . . 34 T C . 50152 1 157 . 1 . 1 34 34 THR CA C 13 67.78 . . 1 . . . . . 34 T CA . 50152 1 158 . 1 . 1 34 34 THR CB C 13 69.3 . . 1 . . . . . 34 T CB . 50152 1 159 . 1 . 1 34 34 THR CG2 C 13 20.82 . . 1 . . . . . 34 T CG2 . 50152 1 160 . 1 . 1 35 35 VAL C C 13 176.6 . . 1 . . . . . 35 V C . 50152 1 161 . 1 . 1 35 35 VAL CA C 13 67.34 . . 1 . . . . . 35 V CA . 50152 1 162 . 1 . 1 35 35 VAL CB C 13 31.39 . . 1 . . . . . 35 V CB . 50152 1 163 . 1 . 1 35 35 VAL CG1 C 13 23.44 . . 1 . . . . . 35 V CG1 . 50152 1 164 . 1 . 1 35 35 VAL CG2 C 13 21.95 . . 1 . . . . . 35 V CG2 . 50152 1 165 . 1 . 1 35 35 VAL N N 15 120.1 . . 1 . . . . . 35 V N . 50152 1 166 . 1 . 1 36 36 VAL C C 13 179.7 . . 1 . . . . . 36 V C . 50152 1 167 . 1 . 1 36 36 VAL CA C 13 65.79 . . 1 . . . . . 36 V CA . 50152 1 168 . 1 . 1 36 36 VAL CB C 13 32.7 . . 1 . . . . . 36 V CB . 50152 1 169 . 1 . 1 36 36 VAL CG1 C 13 24.59 . . 1 . . . . . 36 V CG1 . 50152 1 170 . 1 . 1 36 36 VAL CG2 C 13 22.0 . . 1 . . . . . 36 V CG2 . 50152 1 171 . 1 . 1 36 36 VAL N N 15 119.0 . . 1 . . . . . 36 V N . 50152 1 172 . 1 . 1 37 37 VAL C C 13 177.6 . . 1 . . . . . 37 V C . 50152 1 173 . 1 . 1 37 37 VAL CA C 13 68.05 . . 1 . . . . . 37 V CA . 50152 1 174 . 1 . 1 37 37 VAL CB C 13 31.08 . . 1 . . . . . 37 V CB . 50152 1 175 . 1 . 1 37 37 VAL CG1 C 13 24.52 . . 1 . . . . . 37 V CG1 . 50152 1 176 . 1 . 1 37 37 VAL CG2 C 13 21.91 . . 1 . . . . . 37 V CG2 . 50152 1 177 . 1 . 1 37 37 VAL N N 15 118.7 . . 1 . . . . . 37 V N . 50152 1 178 . 1 . 1 38 38 ALA C C 13 181.6 . . 1 . . . . . 38 A C . 50152 1 179 . 1 . 1 38 38 ALA CA C 13 55.97 . . 1 . . . . . 38 A CA . 50152 1 180 . 1 . 1 38 38 ALA CB C 13 19.92 . . 1 . . . . . 38 A CB . 50152 1 181 . 1 . 1 38 38 ALA N N 15 119.3 . . 1 . . . . . 38 A N . 50152 1 182 . 1 . 1 39 39 GLY C C 13 176.4 . . 1 . . . . . 39 G C . 50152 1 183 . 1 . 1 39 39 GLY CA C 13 47.39 . . 1 . . . . . 39 G CA . 50152 1 184 . 1 . 1 39 39 GLY N N 15 101.7 . . 1 . . . . . 39 G N . 50152 1 185 . 1 . 1 40 40 LEU C C 13 178.9 . . 1 . . . . . 40 L C . 50152 1 186 . 1 . 1 40 40 LEU CA C 13 57.39 . . 1 . . . . . 40 L CA . 50152 1 187 . 1 . 1 40 40 LEU CB C 13 41.63 . . 1 . . . . . 40 L CB . 50152 1 188 . 1 . 1 40 40 LEU N N 15 122.6 . . 1 . . . . . 40 L N . 50152 1 189 . 1 . 1 41 41 VAL C C 13 178.9 . . 1 . . . . . 41 V C . 50152 1 190 . 1 . 1 41 41 VAL CA C 13 67.47 . . 1 . . . . . 41 V CA . 50152 1 191 . 1 . 1 41 41 VAL CB C 13 31.45 . . 1 . . . . . 41 V CB . 50152 1 192 . 1 . 1 41 41 VAL CG1 C 13 24.07 . . 1 . . . . . 41 V CG1 . 50152 1 193 . 1 . 1 41 41 VAL CG2 C 13 22.09 . . 1 . . . . . 41 V CG2 . 50152 1 194 . 1 . 1 41 41 VAL N N 15 122.5 . . 1 . . . . . 41 V N . 50152 1 195 . 1 . 1 42 42 ILE C C 13 178.2 . . 1 . . . . . 42 I C . 50152 1 196 . 1 . 1 42 42 ILE CA C 13 66.89 . . 1 . . . . . 42 I CA . 50152 1 197 . 1 . 1 42 42 ILE CB C 13 38.07 . . 1 . . . . . 42 I CB . 50152 1 198 . 1 . 1 42 42 ILE CG1 C 13 29.87 . . 1 . . . . . 42 I CG1 . 50152 1 199 . 1 . 1 42 42 ILE CG2 C 13 17.75 . . 1 . . . . . 42 I CG2 . 50152 1 200 . 1 . 1 42 42 ILE CD1 C 13 13.73 . . 1 . . . . . 42 I CD1 . 50152 1 201 . 1 . 1 42 42 ILE N N 15 121.6 . . 1 . . . . . 42 I N . 50152 1 202 . 1 . 1 43 43 ARG C C 13 179.8 . . 1 . . . . . 43 R C . 50152 1 203 . 1 . 1 43 43 ARG CA C 13 60.48 . . 1 . . . . . 43 R CA . 50152 1 204 . 1 . 1 43 43 ARG CZ C 13 159.9 . . 1 . . . . . 43 R CZ . 50152 1 205 . 1 . 1 43 43 ARG N N 15 119.4 . . 1 . . . . . 43 R N . 50152 1 206 . 1 . 1 44 44 LEU C C 13 178.7 . . 1 . . . . . 44 L C . 50152 1 207 . 1 . 1 44 44 LEU CA C 13 58.21 . . 1 . . . . . 44 L CA . 50152 1 208 . 1 . 1 44 44 LEU CB C 13 43.43 . . 1 . . . . . 44 L CB . 50152 1 209 . 1 . 1 44 44 LEU CG C 13 27.04 . . 1 . . . . . 44 L CG . 50152 1 210 . 1 . 1 44 44 LEU CD1 C 13 25.73 . . 1 . . . . . 44 L CD1 . 50152 1 211 . 1 . 1 44 44 LEU CD2 C 13 25.79 . . 1 . . . . . 44 L CD2 . 50152 1 212 . 1 . 1 44 44 LEU N N 15 121.9 . . 1 . . . . . 44 L N . 50152 1 213 . 1 . 1 45 45 PHE C C 13 178.7 . . 1 . . . . . 45 F C . 50152 1 214 . 1 . 1 45 45 PHE CA C 13 61.44 . . 1 . . . . . 45 F CA . 50152 1 215 . 1 . 1 45 45 PHE CB C 13 39.32 . . 1 . . . . . 45 F CB . 50152 1 216 . 1 . 1 46 46 LYS C C 13 177.9 . . 1 . . . . . 46 K C . 50152 1 217 . 1 . 1 46 46 LYS CA C 13 61.0 . . 1 . . . . . 46 K CA . 50152 1 218 . 1 . 1 46 46 LYS CB C 13 32.4 . . 1 . . . . . 46 K CB . 50152 1 219 . 1 . 1 46 46 LYS CG C 13 26.68 . . 1 . . . . . 46 K CG . 50152 1 220 . 1 . 1 46 46 LYS CD C 13 30.41 . . 1 . . . . . 46 K CD . 50152 1 221 . 1 . 1 46 46 LYS N N 15 122.7 . . 1 . . . . . 46 K N . 50152 1 222 . 1 . 1 47 47 LYS C C 13 179.2 . . 1 . . . . . 47 K C . 50152 1 223 . 1 . 1 47 47 LYS CA C 13 59.36 . . 1 . . . . . 47 K CA . 50152 1 224 . 1 . 1 47 47 LYS CB C 13 33.14 . . 1 . . . . . 47 K CB . 50152 1 225 . 1 . 1 47 47 LYS N N 15 118.8 . . 1 . . . . . 47 K N . 50152 1 226 . 1 . 1 48 48 PHE C C 13 178.0 . . 1 . . . . . 48 F C . 50152 1 227 . 1 . 1 48 48 PHE CA C 13 63.64 . . 1 . . . . . 48 F CA . 50152 1 228 . 1 . 1 48 48 PHE CB C 13 37.2 . . 1 . . . . . 48 F CB . 50152 1 229 . 1 . 1 48 48 PHE CG C 13 143.8 . . 1 . . . . . 48 F CG . 50152 1 230 . 1 . 1 48 48 PHE CD1 C 13 130.7 . . 3 . . . . . 48 F CD1 . 50152 1 231 . 1 . 1 48 48 PHE CD2 C 13 130.7 . . 3 . . . . . 48 F CD2 . 50152 1 232 . 1 . 1 48 48 PHE N N 15 116.6 . . 1 . . . . . 48 F N . 50152 1 233 . 1 . 1 49 49 SER C C 13 176.2 . . 1 . . . . . 49 S C . 50152 1 234 . 1 . 1 49 49 SER CA C 13 62.88 . . 1 . . . . . 49 S CA . 50152 1 235 . 1 . 1 49 49 SER N N 15 114.5 . . 1 . . . . . 49 S N . 50152 1 236 . 1 . 1 50 50 SER CA C 13 60.77 . . 1 . . . . . 50 S CA . 50152 1 237 . 1 . 1 50 50 SER N N 15 113.2 . . 1 . . . . . 50 S N . 50152 1 stop_ save_