data_5494 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5494 _Entry.Title ; NMR Structure of PW2 Bound to SDS Micelles: A Tryptophan-rich Anticocidial Peptide Selected from Phage Display Libraries ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-08-07 _Entry.Accession_date 2002-08-07 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Tinoco . W. . 5494 2 A. 'da Silva' . . Jr. 5494 3 A. Leite . . . 5494 4 A. Valente . P. . 5494 5 F. Almeida . C. . 5494 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5494 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 266 5494 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 . . 2002-08-22 2002-08-07 original author . 5494 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5494 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22229374 _Citation.DOI . _Citation.PubMed_ID 12130641 _Citation.Full_citation . _Citation.Title ; NMR Structure of PW2 bound to SDS Micelles. A Tryptophan-rich Anticocidial Peptide selected from Phage Display Libraries ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _Citation.Journal_issue 39 _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 36351 _Citation.Page_last 36356 _Citation.Year 2002 _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 L. Tinoco . W. . 5494 1 2 A. 'da Silva' . . Jr. 5494 1 3 A. Leite . . . 5494 1 4 A. Valente . P. . 5494 1 5 F. Almeida . C. . 5494 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID PW2 5494 1 'Anticoccidial peptide' 5494 1 Eimeria 5494 1 SDS 5494 1 micelle 5494 1 antimicrobial 5494 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cationic_peptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cationic_peptide _Assembly.Entry_ID 5494 _Assembly.ID 1 _Assembly.Name 'PW2 Bound to SDS Micelles' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5494 1 stop_ 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 'cationic peptide' 1 $PW2 . . . native . . . . . 5494 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1M02 . . . . . . 5494 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PW2 Bound to SDS Micelles' system 5494 1 'cationic peptide' abbreviation 5494 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PW2 _Entity.Sf_category entity _Entity.Sf_framecode PW2 _Entity.Entry_ID 5494 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'anticocidial peptide' _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 HPLKQYWWRPSI _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 1611 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2005-11-24 _Entity.DB_query_revised_last_date 2005-11-22 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 . . BMRB 5494 . 'anticocidial peptide' . . . . . 100.00 12 100 100 0.92 . . . . 5494 1 . . PDB 1M02 . 'A Chain A, Nmr Structure Of Pw2 Bound To SdsMicelles: A Tryptophan- Rich Anticocidial PeptideSelected From Phage Display Libraries' . . . . . 100.00 12 100 100 0.92 . . . . 5494 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'anticocidial peptide' common 5494 1 PW2 abbreviation 5494 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 . HIS . 5494 1 2 . PRO . 5494 1 3 . LEU . 5494 1 4 . LYS . 5494 1 5 . GLN . 5494 1 6 . TYR . 5494 1 7 . TRP . 5494 1 8 . TRP . 5494 1 9 . ARG . 5494 1 10 . PRO . 5494 1 11 . SER . 5494 1 12 . ILE . 5494 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 . HIS 1 1 5494 1 . PRO 2 2 5494 1 . LEU 3 3 5494 1 . LYS 4 4 5494 1 . GLN 5 5 5494 1 . TYR 6 6 5494 1 . TRP 7 7 5494 1 . TRP 8 8 5494 1 . ARG 9 9 5494 1 . PRO 10 10 5494 1 . SER 11 11 5494 1 . ILE 12 12 5494 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 5494 _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 $PW2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5494 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 5494 _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 $PW2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Selected from phage display library' . . 5494 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PW2_1 _Sample.Sf_category sample _Sample.Sf_framecode PW2_1 _Sample.Entry_ID 5494 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'anticocidial peptide' . . . 1 $PW2 . . 4.0 . . mM . . . . 5494 1 2 sodium_phosphate_buffer . . . . . . . 20.0 . . mM . . . . 5494 1 3 sodium_chloride . . . . . . . 100.0 . . mM . . . . 5494 1 4 D2O . . . . . . . 10 . . % . . . . 5494 1 stop_ save_ save_PW2-40SDS _Sample.Sf_category sample _Sample.Sf_framecode PW2-40SDS _Sample.Entry_ID 5494 _Sample.ID 2 _Sample.Type bi-cell _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'anticocidial peptide' . . . 1 $PW2 . . 4.0 . . mM . . . . 5494 2 2 sodium_phosphate_buffer . . . . . . . 20.0 . . mM . . . . 5494 2 3 SDS . . . . . . . 40.0 . . mM . . . . 5494 2 4 sodium_chloride . . . . . . . 100.0 . . mM . . . . 5494 2 stop_ save_ save_PW2-160SDS _Sample.Sf_category sample _Sample.Sf_framecode PW2-160SDS _Sample.Entry_ID 5494 _Sample.ID 3 _Sample.Type bi-cell _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'anticocidial peptide' . . . 1 $PW2 . . 4.0 . . mM . . . . 5494 3 2 sodium_phosphate_buffer . . . . . . . 20.0 . . mM . . . . 5494 3 3 sodium_chloride . . . . . . . 100.0 . . mM . . . . 5494 3 4 SDS . . . . . . . 160.0 . . mM . . . . 5494 3 5 D2O . . . . . . . 10.0 . . % . . . . 5494 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conds _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conds _Sample_condition_list.Entry_ID 5494 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'PW2 in 20 mM sodium phosphate buffer' 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 5.0 0.1 n/a 5494 1 temperature 298 1 K 5494 1 'ionic strength' 100 . mM 5494 1 pressure 1 . atm 5494 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5494 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details 'Delaglio, F. Grzesiek, S., Zhu, G., Vuister, G. W., Pfeifer, J. and Bax, A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5494 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 5494 _Software.ID 2 _Software.Name NMRVIEW _Software.Version 4.1.2 _Software.Details 'Johnson, B. A. and Blevins, R. A.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5494 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5494 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details ; Brunger, A. T., Adams, P.D., Clore, G.M., Delano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J. S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.L. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5494 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5494 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5494 _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 NMR_spectrometer Bruker DRX . 400 . . . 5494 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 5494 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_conds . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5494 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_conds . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5494 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5494 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5494 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5494 _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 . . . 1 $entry_citation . . 1 $entry_citation 5494 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_chemical_shift_PW2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2 _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $PW2_1 . 5494 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 HIS H H 1 7.97 . . 1 . . . . . . . . 5494 1 2 . 1 1 1 1 HIS HA H 1 4.22 . . 1 . . . . . . . . 5494 1 3 . 1 1 1 1 HIS HB3 H 1 3.24 . . 2 . . . . . . . . 5494 1 4 . 1 1 1 1 HIS HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1 5 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 1 6 . 1 1 2 2 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 5494 1 7 . 1 1 2 2 PRO HB2 H 1 2.38 . . 1 . . . . . . . . 5494 1 8 . 1 1 2 2 PRO HG3 H 1 2.02 . . 2 . . . . . . . . 5494 1 9 . 1 1 2 2 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 5494 1 10 . 1 1 2 2 PRO HD3 H 1 3.79 . . 2 . . . . . . . . 5494 1 11 . 1 1 2 2 PRO HD2 H 1 3.48 . . 2 . . . . . . . . 5494 1 12 . 1 1 3 3 LEU H H 1 8.61 . . 1 . . . . . . . . 5494 1 13 . 1 1 3 3 LEU HA H 1 4.38 . . 1 . . . . . . . . 5494 1 14 . 1 1 3 3 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 5494 1 15 . 1 1 3 3 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 5494 1 16 . 1 1 3 3 LEU HD11 H 1 0.92 . . 2 . . . . . . . . 5494 1 17 . 1 1 3 3 LEU HD12 H 1 0.92 . . 2 . . . . . . . . 5494 1 18 . 1 1 3 3 LEU HD13 H 1 0.92 . . 2 . . . . . . . . 5494 1 19 . 1 1 4 4 LYS H H 1 8.27 . . 1 . . . . . . . . 5494 1 20 . 1 1 4 4 LYS HA H 1 4.21 . . 1 . . . . . . . . 5494 1 21 . 1 1 4 4 LYS HB3 H 1 1.70 . . 1 . . . . . . . . 5494 1 22 . 1 1 4 4 LYS HB2 H 1 1.70 . . 1 . . . . . . . . 5494 1 23 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 1 24 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 1 25 . 1 1 4 4 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 5494 1 26 . 1 1 4 4 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 5494 1 27 . 1 1 4 4 LYS HE3 H 1 2.89 . . 1 . . . . . . . . 5494 1 28 . 1 1 4 4 LYS HE2 H 1 2.89 . . 1 . . . . . . . . 5494 1 29 . 1 1 5 5 GLN H H 1 8.21 . . 1 . . . . . . . . 5494 1 30 . 1 1 5 5 GLN HA H 1 4.17 . . 1 . . . . . . . . 5494 1 31 . 1 1 5 5 GLN HB3 H 1 1.72 . . 1 . . . . . . . . 5494 1 32 . 1 1 5 5 GLN HB2 H 1 1.72 . . 1 . . . . . . . . 5494 1 33 . 1 1 5 5 GLN HG3 H 1 2.09 . . 1 . . . . . . . . 5494 1 34 . 1 1 5 5 GLN HG2 H 1 2.09 . . 1 . . . . . . . . 5494 1 35 . 1 1 6 6 TYR H H 1 8.12 . . 1 . . . . . . . . 5494 1 36 . 1 1 6 6 TYR HA H 1 4.23 . . 1 . . . . . . . . 5494 1 37 . 1 1 6 6 TYR HB3 H 1 2.71 . . 1 . . . . . . . . 5494 1 38 . 1 1 6 6 TYR HB2 H 1 2.71 . . 1 . . . . . . . . 5494 1 39 . 1 1 6 6 TYR HD1 H 1 6.98 . . 1 . . . . . . . . 5494 1 40 . 1 1 6 6 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 5494 1 41 . 1 1 6 6 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 5494 1 42 . 1 1 6 6 TYR HD2 H 1 6.98 . . 1 . . . . . . . . 5494 1 43 . 1 1 7 7 TRP H H 1 7.62 . . 1 . . . . . . . . 5494 1 44 . 1 1 7 7 TRP HA H 1 4.53 . . 1 . . . . . . . . 5494 1 45 . 1 1 7 7 TRP HB3 H 1 3.22 . . 2 . . . . . . . . 5494 1 46 . 1 1 7 7 TRP HB2 H 1 3.12 . . 2 . . . . . . . . 5494 1 47 . 1 1 7 7 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 1 48 . 1 1 7 7 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 5494 1 49 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 1 50 . 1 1 8 8 TRP HA H 1 4.41 . . 1 . . . . . . . . 5494 1 51 . 1 1 8 8 TRP HB3 H 1 3.04 . . 2 . . . . . . . . 5494 1 52 . 1 1 8 8 TRP HB2 H 1 2.79 . . 2 . . . . . . . . 5494 1 53 . 1 1 8 8 TRP HD1 H 1 7.02 . . 1 . . . . . . . . 5494 1 54 . 1 1 8 8 TRP HE1 H 1 10.10 . . 1 . . . . . . . . 5494 1 55 . 1 1 9 9 ARG H H 1 7.52 . . 1 . . . . . . . . 5494 1 56 . 1 1 9 9 ARG HA H 1 4.35 . . 1 . . . . . . . . 5494 1 57 . 1 1 9 9 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 5494 1 58 . 1 1 9 9 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 5494 1 59 . 1 1 9 9 ARG HG3 H 1 1.40 . . 1 . . . . . . . . 5494 1 60 . 1 1 9 9 ARG HG2 H 1 1.40 . . 1 . . . . . . . . 5494 1 61 . 1 1 9 9 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 5494 1 62 . 1 1 9 9 ARG HD2 H 1 3.04 . . 1 . . . . . . . . 5494 1 63 . 1 1 9 9 ARG HE H 1 7.53 . . 1 . . . . . . . . 5494 1 64 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 1 65 . 1 1 10 10 PRO HB3 H 1 2.27 . . 1 . . . . . . . . 5494 1 66 . 1 1 10 10 PRO HB2 H 1 2.27 . . 1 . . . . . . . . 5494 1 67 . 1 1 10 10 PRO HG3 H 1 1.96 . . 1 . . . . . . . . 5494 1 68 . 1 1 10 10 PRO HG2 H 1 1.96 . . 1 . . . . . . . . 5494 1 69 . 1 1 10 10 PRO HD3 H 1 3.49 . . 1 . . . . . . . . 5494 1 70 . 1 1 10 10 PRO HD2 H 1 3.49 . . 1 . . . . . . . . 5494 1 71 . 1 1 11 11 SER H H 1 8.36 . . 1 . . . . . . . . 5494 1 72 . 1 1 11 11 SER HA H 1 4.36 . . 1 . . . . . . . . 5494 1 73 . 1 1 11 11 SER HB3 H 1 3.85 . . 1 . . . . . . . . 5494 1 74 . 1 1 11 11 SER HB2 H 1 3.85 . . 1 . . . . . . . . 5494 1 75 . 1 1 12 12 ILE H H 1 8.33 . . 1 . . . . . . . . 5494 1 76 . 1 1 12 12 ILE HA H 1 4.19 . . 1 . . . . . . . . 5494 1 77 . 1 1 12 12 ILE HB H 1 1.70 . . 1 . . . . . . . . 5494 1 78 . 1 1 12 12 ILE HG13 H 1 1.30 . . 1 . . . . . . . . 5494 1 79 . 1 1 12 12 ILE HG12 H 1 1.30 . . 1 . . . . . . . . 5494 1 stop_ save_ save_chemical_shift_PW2-40SDS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-40SDS _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $PW2-40SDS . 5494 2 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 HIS H H 1 7.96 . . 1 . . . . . . . . 5494 2 2 . 1 1 1 1 HIS HA H 1 4.43 . . 1 . . . . . . . . 5494 2 3 . 1 1 1 1 HIS HB3 H 1 3.19 . . 2 . . . . . . . . 5494 2 4 . 1 1 1 1 HIS HB2 H 1 3.05 . . 2 . . . . . . . . 5494 2 5 . 1 1 1 1 HIS HD2 H 1 7.18 . . 3 . . . . . . . . 5494 2 6 . 1 1 1 1 HIS HE1 H 1 8.51 . . 3 . . . . . . . . 5494 2 7 . 1 1 2 2 PRO HA H 1 4.54 . . 1 . . . . . . . . 5494 2 8 . 1 1 2 2 PRO HB3 H 1 2.42 . . 2 . . . . . . . . 5494 2 9 . 1 1 2 2 PRO HB2 H 1 1.89 . . 2 . . . . . . . . 5494 2 10 . 1 1 2 2 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 5494 2 11 . 1 1 2 2 PRO HG2 H 1 1.97 . . 2 . . . . . . . . 5494 2 12 . 1 1 2 2 PRO HD3 H 1 3.31 . . 2 . . . . . . . . 5494 2 13 . 1 1 2 2 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 5494 2 14 . 1 1 3 3 LEU H H 1 8.41 . . 1 . . . . . . . . 5494 2 15 . 1 1 3 3 LEU HA H 1 4.43 . . 1 . . . . . . . . 5494 2 16 . 1 1 3 3 LEU HB3 H 1 1.88 . . 2 . . . . . . . . 5494 2 17 . 1 1 3 3 LEU HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2 18 . 1 1 3 3 LEU HG H 1 1.61 . . 1 . . . . . . . . 5494 2 19 . 1 1 3 3 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 5494 2 20 . 1 1 3 3 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 5494 2 21 . 1 1 3 3 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 5494 2 22 . 1 1 4 4 LYS H H 1 7.86 . . 1 . . . . . . . . 5494 2 23 . 1 1 4 4 LYS HA H 1 3.99 . . 1 . . . . . . . . 5494 2 24 . 1 1 4 4 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 5494 2 25 . 1 1 4 4 LYS HB2 H 1 1.68 . . 2 . . . . . . . . 5494 2 26 . 1 1 4 4 LYS HG3 H 1 1.29 . . 1 . . . . . . . . 5494 2 27 . 1 1 4 4 LYS HG2 H 1 1.29 . . 1 . . . . . . . . 5494 2 28 . 1 1 4 4 LYS HD3 H 1 1.57 . . 1 . . . . . . . . 5494 2 29 . 1 1 4 4 LYS HD2 H 1 1.57 . . 1 . . . . . . . . 5494 2 30 . 1 1 4 4 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 5494 2 31 . 1 1 4 4 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 5494 2 32 . 1 1 4 4 LYS HZ1 H 1 6.95 . . 1 . . . . . . . . 5494 2 33 . 1 1 4 4 LYS HZ2 H 1 6.95 . . 1 . . . . . . . . 5494 2 34 . 1 1 4 4 LYS HZ3 H 1 6.95 . . 1 . . . . . . . . 5494 2 35 . 1 1 5 5 GLN H H 1 7.96 . . 1 . . . . . . . . 5494 2 36 . 1 1 5 5 GLN HA H 1 4.09 . . 1 . . . . . . . . 5494 2 37 . 1 1 5 5 GLN HB3 H 1 1.71 . . 1 . . . . . . . . 5494 2 38 . 1 1 5 5 GLN HB2 H 1 1.71 . . 1 . . . . . . . . 5494 2 39 . 1 1 5 5 GLN HG3 H 1 2.00 . . 2 . . . . . . . . 5494 2 40 . 1 1 5 5 GLN HG2 H 1 1.92 . . 2 . . . . . . . . 5494 2 41 . 1 1 5 5 GLN HE21 H 1 6.73 . . 2 . . . . . . . . 5494 2 42 . 1 1 5 5 GLN HE22 H 1 7.27 . . 2 . . . . . . . . 5494 2 43 . 1 1 6 6 TYR H H 1 7.89 . . 1 . . . . . . . . 5494 2 44 . 1 1 6 6 TYR HA H 1 4.10 . . 1 . . . . . . . . 5494 2 45 . 1 1 6 6 TYR HB3 H 1 2.81 . . 2 . . . . . . . . 5494 2 46 . 1 1 6 6 TYR HB2 H 1 2.73 . . 2 . . . . . . . . 5494 2 47 . 1 1 6 6 TYR HD1 H 1 6.97 . . 3 . . . . . . . . 5494 2 48 . 1 1 6 6 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 5494 2 49 . 1 1 6 6 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 5494 2 50 . 1 1 6 6 TYR HD2 H 1 6.96 . . 3 . . . . . . . . 5494 2 51 . 1 1 7 7 TRP H H 1 7.66 . . 1 . . . . . . . . 5494 2 52 . 1 1 7 7 TRP HA H 1 4.43 . . 1 . . . . . . . . 5494 2 53 . 1 1 7 7 TRP HB3 H 1 3.05 . . 2 . . . . . . . . 5494 2 54 . 1 1 7 7 TRP HB2 H 1 2.60 . . 2 . . . . . . . . 5494 2 55 . 1 1 7 7 TRP HD1 H 1 6.82 . . 1 . . . . . . . . 5494 2 56 . 1 1 7 7 TRP HE1 H 1 9.84 . . 3 . . . . . . . . 5494 2 57 . 1 1 7 7 TRP HZ2 H 1 7.35 . . 3 . . . . . . . . 5494 2 58 . 1 1 7 7 TRP HH2 H 1 7.03 . . 1 . . . . . . . . 5494 2 59 . 1 1 7 7 TRP HZ3 H 1 6.91 . . 3 . . . . . . . . 5494 2 60 . 1 1 7 7 TRP HE3 H 1 7.22 . . 3 . . . . . . . . 5494 2 61 . 1 1 8 8 TRP H H 1 7.45 . . 1 . . . . . . . . 5494 2 62 . 1 1 8 8 TRP HA H 1 4.33 . . 1 . . . . . . . . 5494 2 63 . 1 1 8 8 TRP HB3 H 1 3.24 . . 2 . . . . . . . . 5494 2 64 . 1 1 8 8 TRP HB2 H 1 3.30 . . 2 . . . . . . . . 5494 2 65 . 1 1 8 8 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 5494 2 66 . 1 1 8 8 TRP HE1 H 1 9.91 . . 3 . . . . . . . . 5494 2 67 . 1 1 8 8 TRP HZ2 H 1 7.37 . . 3 . . . . . . . . 5494 2 68 . 1 1 8 8 TRP HH2 H 1 7.04 . . 1 . . . . . . . . 5494 2 69 . 1 1 8 8 TRP HZ3 H 1 6.98 . . 3 . . . . . . . . 5494 2 70 . 1 1 8 8 TRP HE3 H 1 6.83 . . 3 . . . . . . . . 5494 2 71 . 1 1 9 9 ARG H H 1 7.67 . . 1 . . . . . . . . 5494 2 72 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 2 73 . 1 1 9 9 ARG HB3 H 1 1.57 . . 1 . . . . . . . . 5494 2 74 . 1 1 9 9 ARG HB2 H 1 1.57 . . 1 . . . . . . . . 5494 2 75 . 1 1 9 9 ARG HG3 H 1 1.26 . . 2 . . . . . . . . 5494 2 76 . 1 1 9 9 ARG HG2 H 1 1.19 . . 2 . . . . . . . . 5494 2 77 . 1 1 9 9 ARG HD3 H 1 3.00 . . 2 . . . . . . . . 5494 2 78 . 1 1 9 9 ARG HD2 H 1 2.92 . . 2 . . . . . . . . 5494 2 79 . 1 1 9 9 ARG HE H 1 6.91 . . 1 . . . . . . . . 5494 2 80 . 1 1 9 9 ARG HH21 H 1 7.22 . . 1 . . . . . . . . 5494 2 81 . 1 1 9 9 ARG HH22 H 1 7.22 . . 1 . . . . . . . . 5494 2 82 . 1 1 10 10 PRO HA H 1 4.24 . . 1 . . . . . . . . 5494 2 83 . 1 1 10 10 PRO HB3 H 1 2.20 . . 2 . . . . . . . . 5494 2 84 . 1 1 10 10 PRO HB2 H 1 1.91 . . 2 . . . . . . . . 5494 2 85 . 1 1 10 10 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 5494 2 86 . 1 1 10 10 PRO HG2 H 1 1.78 . . 2 . . . . . . . . 5494 2 87 . 1 1 10 10 PRO HD3 H 1 3.45 . . 2 . . . . . . . . 5494 2 88 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 2 89 . 1 1 11 11 SER H H 1 8.14 . . 1 . . . . . . . . 5494 2 90 . 1 1 11 11 SER HA H 1 4.33 . . 1 . . . . . . . . 5494 2 91 . 1 1 11 11 SER HB3 H 1 3.80 . . 1 . . . . . . . . 5494 2 92 . 1 1 11 11 SER HB2 H 1 3.80 . . 1 . . . . . . . . 5494 2 93 . 1 1 12 12 ILE H H 1 7.96 . . 1 . . . . . . . . 5494 2 94 . 1 1 12 12 ILE HA H 1 4.42 . . 1 . . . . . . . . 5494 2 95 . 1 1 12 12 ILE HB H 1 1.91 . . 1 . . . . . . . . 5494 2 96 . 1 1 12 12 ILE HG13 H 1 1.26 . . 1 . . . . . . . . 5494 2 97 . 1 1 12 12 ILE HG12 H 1 1.26 . . 1 . . . . . . . . 5494 2 98 . 1 1 12 12 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 5494 2 99 . 1 1 12 12 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 5494 2 100 . 1 1 12 12 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 5494 2 101 . 1 1 12 12 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 5494 2 102 . 1 1 12 12 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 5494 2 103 . 1 1 12 12 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 5494 2 stop_ save_ save_chemical_shift_PW2-160SDS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_PW2-160SDS _Assigned_chem_shift_list.Entry_ID 5494 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conds _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $PW2-160SDS . 5494 3 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 HIS H H 1 7.99 . . 1 . . . . . . . . 5494 3 2 . 1 1 1 1 HIS HA H 1 4.47 . . 1 . . . . . . . . 5494 3 3 . 1 1 1 1 HIS HB3 H 1 3.09 . . 2 . . . . . . . . 5494 3 4 . 1 1 1 1 HIS HB2 H 1 3.24 . . 2 . . . . . . . . 5494 3 5 . 1 1 1 1 HIS HD2 H 1 7.23 . . 3 . . . . . . . . 5494 3 6 . 1 1 1 1 HIS HE2 H 1 7.74 . . 3 . . . . . . . . 5494 3 7 . 1 1 2 2 PRO HA H 1 4.59 . . 1 . . . . . . . . 5494 3 8 . 1 1 2 2 PRO HB3 H 1 2.46 . . 2 . . . . . . . . 5494 3 9 . 1 1 2 2 PRO HB2 H 1 1.94 . . 2 . . . . . . . . 5494 3 10 . 1 1 2 2 PRO HG3 H 1 2.08 . . 2 . . . . . . . . 5494 3 11 . 1 1 2 2 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 5494 3 12 . 1 1 2 2 PRO HD3 H 1 3.57 . . 2 . . . . . . . . 5494 3 13 . 1 1 2 2 PRO HD2 H 1 3.34 . . 2 . . . . . . . . 5494 3 14 . 1 1 3 3 LEU H H 1 8.44 . . 1 . . . . . . . . 5494 3 15 . 1 1 3 3 LEU HA H 1 4.48 . . 1 . . . . . . . . 5494 3 16 . 1 1 3 3 LEU HB3 H 1 1.92 . . 2 . . . . . . . . 5494 3 17 . 1 1 3 3 LEU HB2 H 1 1.72 . . 2 . . . . . . . . 5494 3 18 . 1 1 3 3 LEU HG H 1 1.67 . . 1 . . . . . . . . 5494 3 19 . 1 1 3 3 LEU HD11 H 1 0.91 . . 2 . . . . . . . . 5494 3 20 . 1 1 3 3 LEU HD12 H 1 0.91 . . 2 . . . . . . . . 5494 3 21 . 1 1 3 3 LEU HD13 H 1 0.91 . . 2 . . . . . . . . 5494 3 22 . 1 1 4 4 LYS H H 1 7.87 . . 1 . . . . . . . . 5494 3 23 . 1 1 4 4 LYS HA H 1 4.01 . . 1 . . . . . . . . 5494 3 24 . 1 1 4 4 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 5494 3 25 . 1 1 4 4 LYS HB2 H 1 1.71 . . 2 . . . . . . . . 5494 3 26 . 1 1 4 4 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3 27 . 1 1 4 4 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 5494 3 28 . 1 1 4 4 LYS HD2 H 1 1.59 . . 2 . . . . . . . . 5494 3 29 . 1 1 4 4 LYS HE2 H 1 2.90 . . 2 . . . . . . . . 5494 3 30 . 1 1 4 4 LYS HZ1 H 1 7.37 . . 1 . . . . . . . . 5494 3 31 . 1 1 4 4 LYS HZ2 H 1 7.37 . . 1 . . . . . . . . 5494 3 32 . 1 1 4 4 LYS HZ3 H 1 7.37 . . 1 . . . . . . . . 5494 3 33 . 1 1 5 5 GLN H H 1 7.97 . . 1 . . . . . . . . 5494 3 34 . 1 1 5 5 GLN HA H 1 4.13 . . 1 . . . . . . . . 5494 3 35 . 1 1 5 5 GLN HB3 H 1 1.75 . . 2 . . . . . . . . 5494 3 36 . 1 1 5 5 GLN HG2 H 1 2.00 . . 2 . . . . . . . . 5494 3 37 . 1 1 5 5 GLN HE21 H 1 6.75 . . 2 . . . . . . . . 5494 3 38 . 1 1 5 5 GLN HE22 H 1 7.29 . . 2 . . . . . . . . 5494 3 39 . 1 1 6 6 TYR H H 1 7.88 . . 1 . . . . . . . . 5494 3 40 . 1 1 6 6 TYR HA H 1 4.22 . . 1 . . . . . . . . 5494 3 41 . 1 1 6 6 TYR HB3 H 1 2.78 . . 2 . . . . . . . . 5494 3 42 . 1 1 6 6 TYR HB2 H 1 2.89 . . 2 . . . . . . . . 5494 3 43 . 1 1 6 6 TYR HD1 H 1 7.02 . . 3 . . . . . . . . 5494 3 44 . 1 1 6 6 TYR HE1 H 1 6.79 . . 3 . . . . . . . . 5494 3 45 . 1 1 7 7 TRP H H 1 7.68 . . 1 . . . . . . . . 5494 3 46 . 1 1 7 7 TRP HA H 1 4.49 . . 1 . . . . . . . . 5494 3 47 . 1 1 7 7 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 5494 3 48 . 1 1 7 7 TRP HD1 H 1 7.25 . . 1 . . . . . . . . 5494 3 49 . 1 1 7 7 TRP HE1 H 1 9.92 . . 3 . . . . . . . . 5494 3 50 . 1 1 7 7 TRP HZ2 H 1 7.41 . . 3 . . . . . . . . 5494 3 51 . 1 1 7 7 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 5494 3 52 . 1 1 7 7 TRP HZ3 H 1 7.03 . . 3 . . . . . . . . 5494 3 53 . 1 1 7 7 TRP HE3 H 1 7.49 . . 3 . . . . . . . . 5494 3 54 . 1 1 8 8 TRP H H 1 7.07 . . 1 . . . . . . . . 5494 3 55 . 1 1 8 8 TRP HA H 1 4.38 . . 1 . . . . . . . . 5494 3 56 . 1 1 8 8 TRP HB3 H 1 2.72 . . 2 . . . . . . . . 5494 3 57 . 1 1 8 8 TRP HB2 H 1 3.09 . . 2 . . . . . . . . 5494 3 58 . 1 1 8 8 TRP HD1 H 1 6.92 . . 1 . . . . . . . . 5494 3 59 . 1 1 8 8 TRP HE1 H 1 9.85 . . 3 . . . . . . . . 5494 3 60 . 1 1 8 8 TRP HZ2 H 1 7.40 . . 3 . . . . . . . . 5494 3 61 . 1 1 8 8 TRP HH2 H 1 6.95 . . 1 . . . . . . . . 5494 3 62 . 1 1 8 8 TRP HZ3 H 1 7.07 . . 3 . . . . . . . . 5494 3 63 . 1 1 8 8 TRP HE3 H 1 7.30 . . 3 . . . . . . . . 5494 3 64 . 1 1 9 9 ARG H H 1 6.92 . . 1 . . . . . . . . 5494 3 65 . 1 1 9 9 ARG HA H 1 4.21 . . 1 . . . . . . . . 5494 3 66 . 1 1 9 9 ARG HB3 H 1 1.61 . . 2 . . . . . . . . 5494 3 67 . 1 1 9 9 ARG HG3 H 1 1.32 . . 2 . . . . . . . . 5494 3 68 . 1 1 9 9 ARG HG2 H 1 1.30 . . 2 . . . . . . . . 5494 3 69 . 1 1 9 9 ARG HD3 H 1 3.08 . . 2 . . . . . . . . 5494 3 70 . 1 1 9 9 ARG HD2 H 1 2.98 . . 2 . . . . . . . . 5494 3 71 . 1 1 9 9 ARG HE H 1 6.97 . . 1 . . . . . . . . 5494 3 72 . 1 1 9 9 ARG HH21 H 1 6.94 . . 1 . . . . . . . . 5494 3 73 . 1 1 10 10 PRO HA H 1 4.26 . . 1 . . . . . . . . 5494 3 74 . 1 1 10 10 PRO HB3 H 1 2.25 . . 2 . . . . . . . . 5494 3 75 . 1 1 10 10 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 5494 3 76 . 1 1 10 10 PRO HG3 H 1 1.88 . . 2 . . . . . . . . 5494 3 77 . 1 1 10 10 PRO HG2 H 1 1.82 . . 2 . . . . . . . . 5494 3 78 . 1 1 10 10 PRO HD3 H 1 3.48 . . 2 . . . . . . . . 5494 3 79 . 1 1 10 10 PRO HD2 H 1 3.40 . . 2 . . . . . . . . 5494 3 80 . 1 1 11 11 SER H H 1 8.15 . . 1 . . . . . . . . 5494 3 81 . 1 1 11 11 SER HA H 1 4.37 . . 1 . . . . . . . . 5494 3 82 . 1 1 11 11 SER HB3 H 1 3.84 . . 2 . . . . . . . . 5494 3 83 . 1 1 12 12 ILE H H 1 7.99 . . 1 . . . . . . . . 5494 3 84 . 1 1 12 12 ILE HA H 1 4.47 . . 1 . . . . . . . . 5494 3 stop_ save_