data_15267 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15267 _Entry.Title ; NMR structure of the anticoccidial peptide PW2 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-28 _Entry.Accession_date 2007-05-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'PW2 structure in DPC micelles' _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 Fabio Almeida . C.L. . 15267 2 Luzineide Tinoco . W. . 15267 3 Francisco Gomes-Neto . . . 15267 4 'Ana Paula' Valente . . . 15267 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 15267 DPC . 15267 membrane . 15267 PW2 . 15267 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15267 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 15267 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-02 2007-05-28 update BMRB 'complete entry citation' 15267 1 . . 2007-10-29 2007-05-28 original author 'original release' 15267 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1MO2 'PW2 structure in SDS micelles' 15267 PDB 2JQ2 'BMRB Entry Tracking System' 15267 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15267 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17927950 _Citation.Full_citation . _Citation.Title 'Structural biology of membrane-acting peptides: Conformational plasticity of anticoccidial peptide PW2 probed by solution NMR' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full . _Citation.Journal_volume 1768 _Citation.Journal_issue 12 _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 3182 _Citation.Page_last 3192 _Citation.Year 2007 _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 C. Cruzeiro-Silva . . . 15267 1 2 Francisco Gomes-Neto . . . 15267 1 3 Luzineide Tinoco . W. . 15267 1 4 E. Cilli . M. . 15267 1 5 P. Barros . V.R. . 15267 1 6 P. Lapido-Loureiro . A. . 15267 1 7 P. Bisch . M. . 15267 1 8 Fabio Almeida . C.L. . 15267 1 9 'Ana Paula' Valente . C.L. . 15267 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 15267 1 Eimeria 15267 1 membrane 15267 1 micelles 15267 1 PW2 15267 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 15267 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12130641 _Citation.Full_citation . _Citation.Title 'NMR structure of PW2 bound to SDS micelles. A tryptophan-rich anticoccidial 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 Luzineide Tinoco . W. . 15267 2 2 Arnaldo DaSilva . . Jr. 15267 2 3 Adilson Leite . . . 15267 2 4 'Ana Paula' Valente . . . 15267 2 5 Fabio Almeida . C.L. . 15267 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15267 _Assembly.ID 1 _Assembly.Name 'PW2 in DPC micelles' _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 1601 _Assembly.Enzyme_commission_number na _Assembly.Details 'PW2 in DPC micelles' _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 PW2 1 $pw2 A . yes native no no . . . 15267 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 yes PDB 1MO2 . . 'solution NMR' . . 'PW2 strucure in SDS micelles' 15267 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pw2 _Entity.Sf_category entity _Entity.Sf_framecode pw2 _Entity.Entry_ID 15267 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pw2 _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 HPLKQYWWRPSI _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment PW2 _Entity.Mutation na _Entity.EC_number na _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1601 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1MO2 . pw2 . . . . . . . . . . . . . . 15267 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID anticoccidial 15267 1 antimicrobial 15267 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 . 15267 1 2 . PRO . 15267 1 3 . LEU . 15267 1 4 . LYS . 15267 1 5 . GLN . 15267 1 6 . TYR . 15267 1 7 . TRP . 15267 1 8 . TRP . 15267 1 9 . ARG . 15267 1 10 . PRO . 15267 1 11 . SER . 15267 1 12 . ILE . 15267 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 15267 1 . PRO 2 2 15267 1 . LEU 3 3 15267 1 . LYS 4 4 15267 1 . GLN 5 5 15267 1 . TYR 6 6 15267 1 . TRP 7 7 15267 1 . TRP 8 8 15267 1 . ARG 9 9 15267 1 . PRO 10 10 15267 1 . SER 11 11 15267 1 . ILE 12 12 15267 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 15267 _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 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15267 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 15267 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15267 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15267 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM PW2 in 300 mM DPC pH 5.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 pw2 'natural abundance' . . 1 $pw2 . . 2 . . mM . . . . 15267 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 15267 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 15267 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15267 1 5 D2O . . . . . . . 10 . . % . . . . 15267 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15267 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 15267 1 pH 5.0 . pH 15267 1 pressure 1 . atm 15267 1 temperature 298 . K 15267 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 15267 _Software.ID 1 _Software.Name CNSSOLVE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15267 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15267 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15267 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15267 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15267 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 15267 1 2 spectrometer_2 Bruker DRX . 400 . . . 15267 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 15267 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15267 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15267 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15267 _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 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical . . . . . . . 15267 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_assignments_pw2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_pw2 _Assigned_chem_shift_list.Entry_ID 15267 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 15267 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CNSSOLVE . . 15267 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 7.991 0.02 . 1 . . . . 1 HIS HT1 . 15267 1 2 . 1 1 1 1 HIS HA H 1 4.440 0.02 . 1 . . . . 1 HIS HA . 15267 1 3 . 1 1 1 1 HIS HB2 H 1 3.090 0.02 . 1 . . . . 1 HIS HB1 . 15267 1 4 . 1 1 1 1 HIS HB3 H 1 3.224 0.02 . 1 . . . . 1 HIS HB2 . 15267 1 5 . 1 1 1 1 HIS HD2 H 1 7.246 0.02 . 1 . . . . 1 HIS HD2 . 15267 1 6 . 1 1 1 1 HIS HE1 H 1 7.449 0.02 . 1 . . . . 1 HIS HE1 . 15267 1 7 . 1 1 2 2 PRO HA H 1 4.617 0.02 . 1 . . . . 2 PRO HA . 15267 1 8 . 1 1 2 2 PRO HB2 H 1 1.979 0.02 . 1 . . . . 2 PRO HB1 . 15267 1 9 . 1 1 2 2 PRO HB3 H 1 2.432 0.02 . 1 . . . . 2 PRO HB2 . 15267 1 10 . 1 1 2 2 PRO HD2 H 1 3.823 0.02 . 2 . . . . 2 PRO HD1 . 15267 1 11 . 1 1 2 2 PRO HD3 H 1 3.396 0.02 . 2 . . . . 2 PRO HD2 . 15267 1 12 . 1 1 2 2 PRO HG2 H 1 2.046 0.02 . 2 . . . . 2 PRO HG1 . 15267 1 13 . 1 1 2 2 PRO HG3 H 1 1.928 0.02 . 2 . . . . 2 PRO HG2 . 15267 1 14 . 1 1 3 3 LEU H H 1 9.090 0.02 . 1 . . . . 3 LEU HN . 15267 1 15 . 1 1 3 3 LEU HA H 1 4.395 0.02 . 1 . . . . 3 LEU HA . 15267 1 16 . 1 1 3 3 LEU HB2 H 1 1.799 0.02 . 1 . . . . 3 LEU HB1 . 15267 1 17 . 1 1 3 3 LEU HB3 H 1 1.676 0.02 . 1 . . . . 3 LEU HB2 . 15267 1 18 . 1 1 3 3 LEU HD11 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 19 . 1 1 3 3 LEU HD12 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 20 . 1 1 3 3 LEU HD13 H 1 0.952 0.02 . 2 . . . . 3 LEU HD11 . 15267 1 21 . 1 1 3 3 LEU HD21 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 22 . 1 1 3 3 LEU HD22 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 23 . 1 1 3 3 LEU HD23 H 1 0.931 0.02 . 2 . . . . 3 LEU HD21 . 15267 1 24 . 1 1 3 3 LEU HG H 1 1.752 0.02 . 1 . . . . 3 LEU HG . 15267 1 25 . 1 1 4 4 LYS H H 1 8.247 0.02 . 1 . . . . 4 LYS HN . 15267 1 26 . 1 1 4 4 LYS HA H 1 4.071 0.02 . 1 . . . . 4 LYS HA . 15267 1 27 . 1 1 4 4 LYS HB2 H 1 1.657 0.02 . 1 . . . . 4 LYS HB1 . 15267 1 28 . 1 1 4 4 LYS HB3 H 1 1.756 0.02 . 1 . . . . 4 LYS HB2 . 15267 1 29 . 1 1 4 4 LYS HE2 H 1 2.881 0.02 . 2 . . . . 4 LYS HE2 . 15267 1 30 . 1 1 4 4 LYS HG2 H 1 1.345 0.02 . 2 . . . . 4 LYS HG2 . 15267 1 31 . 1 1 5 5 GLN H H 1 8.114 0.02 . 1 . . . . 5 GLN HN . 15267 1 32 . 1 1 5 5 GLN HA H 1 4.175 0.02 . 1 . . . . 5 GLN HA . 15267 1 33 . 1 1 5 5 GLN HB2 H 1 1.813 0.02 . 2 . . . . 5 GLN HB2 . 15267 1 34 . 1 1 5 5 GLN HE21 H 1 7.423 0.02 . 2 . . . . 5 GLN HE21 . 15267 1 35 . 1 1 5 5 GLN HE22 H 1 6.828 0.02 . 2 . . . . 5 GLN HE22 . 15267 1 36 . 1 1 5 5 GLN HG2 H 1 2.092 0.02 . 2 . . . . 5 GLN HG2 . 15267 1 37 . 1 1 6 6 TYR H H 1 7.950 0.02 . 1 . . . . 6 TYR HN . 15267 1 38 . 1 1 6 6 TYR HA H 1 4.322 0.02 . 1 . . . . 6 TYR HA . 15267 1 39 . 1 1 6 6 TYR HB2 H 1 2.731 0.02 . 2 . . . . 6 TYR HB1 . 15267 1 40 . 1 1 6 6 TYR HB3 H 1 2.710 0.02 . 2 . . . . 6 TYR HB2 . 15267 1 41 . 1 1 6 6 TYR HD1 H 1 7.026 0.02 . 3 . . . . 6 TYR HD1 . 15267 1 42 . 1 1 6 6 TYR HE2 H 1 6.774 0.02 . 3 . . . . 6 TYR HE2 . 15267 1 43 . 1 1 7 7 TRP H H 1 7.705 0.02 . 1 . . . . 7 TRP HN . 15267 1 44 . 1 1 7 7 TRP HA H 1 4.457 0.02 . 1 . . . . 7 TRP HA . 15267 1 45 . 1 1 7 7 TRP HB2 H 1 3.183 0.02 . 2 . . . . 7 TRP HB1 . 15267 1 46 . 1 1 7 7 TRP HB3 H 1 3.183 0.02 . 2 . . . . 7 TRP HB2 . 15267 1 47 . 1 1 7 7 TRP HD1 H 1 7.071 0.02 . 1 . . . . 7 TRP HD1 . 15267 1 48 . 1 1 7 7 TRP HE1 H 1 10.561 0.02 . 1 . . . . 7 TRP HE1 . 15267 1 49 . 1 1 7 7 TRP HE3 H 1 7.501 0.02 . 1 . . . . 7 TRP HE3 . 15267 1 50 . 1 1 7 7 TRP HH2 H 1 7.077 0.02 . 1 . . . . 7 TRP HH2 . 15267 1 51 . 1 1 7 7 TRP HZ2 H 1 7.453 0.02 . 1 . . . . 7 TRP HZ2 . 15267 1 52 . 1 1 7 7 TRP HZ3 H 1 6.995 0.02 . 1 . . . . 7 TRP HZ3 . 15267 1 53 . 1 1 8 8 TRP H H 1 7.074 0.02 . 1 . . . . 8 TRP HN . 15267 1 54 . 1 1 8 8 TRP HA H 1 4.482 0.02 . 1 . . . . 8 TRP HA . 15267 1 55 . 1 1 8 8 TRP HB2 H 1 3.085 0.02 . 1 . . . . 8 TRP HB1 . 15267 1 56 . 1 1 8 8 TRP HB3 H 1 2.828 0.02 . 1 . . . . 8 TRP HB2 . 15267 1 57 . 1 1 8 8 TRP HD1 H 1 6.969 0.02 . 1 . . . . 8 TRP HD1 . 15267 1 58 . 1 1 8 8 TRP HE1 H 1 10.561 0.02 . 1 . . . . 8 TRP HE1 . 15267 1 59 . 1 1 8 8 TRP HE3 H 1 7.239 0.02 . 1 . . . . 8 TRP HE3 . 15267 1 60 . 1 1 8 8 TRP HH2 H 1 7.026 0.02 . 1 . . . . 8 TRP HH2 . 15267 1 61 . 1 1 8 8 TRP HZ2 H 1 7.347 0.02 . 1 . . . . 8 TRP HZ2 . 15267 1 62 . 1 1 8 8 TRP HZ3 H 1 6.903 0.02 . 1 . . . . 8 TRP HZ3 . 15267 1 63 . 1 1 9 9 ARG H H 1 7.443 0.02 . 1 . . . . 9 ARG HN . 15267 1 64 . 1 1 9 9 ARG HA H 1 4.432 0.02 . 1 . . . . 9 ARG HA . 15267 1 65 . 1 1 9 9 ARG HB2 H 1 1.683 0.02 . 2 . . . . 9 ARG HB2 . 15267 1 66 . 1 1 9 9 ARG HD2 H 1 3.061 0.02 . 2 . . . . 9 ARG HD1 . 15267 1 67 . 1 1 9 9 ARG HD3 H 1 3.066 0.02 . 2 . . . . 9 ARG HD2 . 15267 1 68 . 1 1 9 9 ARG HE H 1 7.314 0.02 . 1 . . . . 9 ARG HE . 15267 1 69 . 1 1 9 9 ARG HG2 H 1 1.361 0.02 . 2 . . . . 9 ARG HG1 . 15267 1 70 . 1 1 9 9 ARG HG3 H 1 1.440 0.02 . 2 . . . . 9 ARG HG2 . 15267 1 71 . 1 1 9 9 ARG HH21 H 1 6.804 0.02 . 1 . . . . 9 ARG HH21 . 15267 1 72 . 1 1 10 10 PRO HA H 1 4.350 0.02 . 1 . . . . 10 PRO HA . 15267 1 73 . 1 1 10 10 PRO HB2 H 1 2.260 0.02 . 2 . . . . 10 PRO HB2 . 15267 1 74 . 1 1 10 10 PRO HD2 H 1 3.547 0.02 . 2 . . . . 10 PRO HD1 . 15267 1 75 . 1 1 10 10 PRO HD3 H 1 3.575 0.02 . 2 . . . . 10 PRO HD2 . 15267 1 76 . 1 1 10 10 PRO HG2 H 1 1.965 0.02 . 2 . . . . 10 PRO HG1 . 15267 1 77 . 1 1 10 10 PRO HG3 H 1 1.899 0.02 . 2 . . . . 10 PRO HG2 . 15267 1 78 . 1 1 11 11 SER H H 1 8.467 0.02 . 1 . . . . 11 SER HN . 15267 1 79 . 1 1 11 11 SER HA H 1 4.358 0.02 . 1 . . . . 11 SER HA . 15267 1 80 . 1 1 11 11 SER HB2 H 1 3.820 0.02 . 2 . . . . 11 SER HB1 . 15267 1 81 . 1 1 11 11 SER HB3 H 1 3.830 0.02 . 2 . . . . 11 SER HB2 . 15267 1 82 . 1 1 12 12 ILE H H 1 7.994 0.02 . 1 . . . . 12 ILE HN . 15267 1 stop_ save_