data_18014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18014 _Entry.Title ; A Myristoylated Polyproline Type II Helix Functions as a Novel Fusion Peptide During Cell-Cell Membrane Fusion Induced by the Baboon Reovirus p15 FAST Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-21 _Entry.Accession_date 2011-10-21 _Entry.Last_release_date 2011-11-29 _Entry.Original_release_date 2011-11-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Deniz Top . . . 18014 2 Jolene Read . . . 18014 3 Sandra Dawe . . . 18014 4 Raymond Syvitski . . . 18014 5 Roy Duncan . . . 18014 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18014 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'polyproline II helix' . 18014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 144 18014 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 . . 2011-11-29 2011-10-21 original author . 18014 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LKW 'BMRB Entry Tracking System' 18014 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'A Myristoylated Polyproline Type II Helix Functions as a Novel Fusion Peptide During Cell-Cell Membrane Fusion Induced by the Baboon Reovirus p15 FAST Protein' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Deniz Top . . . 18014 1 2 Jolene Read . . . 18014 1 3 Sandra Dawe . . . 18014 1 4 Raymond Syvitski . . . 18014 1 5 Roy Duncan . . . 18014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18014 _Assembly.ID 1 _Assembly.Name 'Myristoylated Polyproline Type II Helix' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Myristoylated Polyproline Type II Helix' 1 $entity A . yes native no no . . . 18014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GQRHSIVQPPAPPPNAFVEI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2156.466 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LKW . "A Myristoylated Polyproline Type Ii Helix Functions As A Novel Fusion Peptide During Cell-Cell Membrane Fusion Induced By The B" . . . . . 100.00 22 100.00 100.00 8.20e-04 . . . . 18014 1 2 no GB AAL01373 . "membrane fusion protein p15 [Baboon orthoreovirus]" . . . . . 100.00 140 100.00 100.00 2.98e-04 . . . . 18014 1 3 no REF YP_004769555 . "membrane fusion protein p15 [Baboon orthoreovirus]" . . . . . 100.00 140 100.00 100.00 2.98e-04 . . . . 18014 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 . GLY . 18014 1 2 . GLN . 18014 1 3 . ARG . 18014 1 4 . HIS . 18014 1 5 . SER . 18014 1 6 . ILE . 18014 1 7 . VAL . 18014 1 8 . GLN . 18014 1 9 . PRO . 18014 1 10 . PRO . 18014 1 11 . ALA . 18014 1 12 . PRO . 18014 1 13 . PRO . 18014 1 14 . PRO . 18014 1 15 . ASN . 18014 1 16 . ALA . 18014 1 17 . PHE . 18014 1 18 . VAL . 18014 1 19 . GLU . 18014 1 20 . ILE . 18014 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 . GLY 1 1 18014 1 . GLN 2 2 18014 1 . ARG 3 3 18014 1 . HIS 4 4 18014 1 . SER 5 5 18014 1 . ILE 6 6 18014 1 . VAL 7 7 18014 1 . GLN 8 8 18014 1 . PRO 9 9 18014 1 . PRO 10 10 18014 1 . ALA 11 11 18014 1 . PRO 12 12 18014 1 . PRO 13 13 18014 1 . PRO 14 14 18014 1 . ASN 15 15 18014 1 . ALA 16 16 18014 1 . PHE 17 17 18014 1 . VAL 18 18 18014 1 . GLU 19 19 18014 1 . ILE 20 20 18014 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 18014 _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 $entity . 10882 organism . Orthoreovirus Orthoreovirus . . Viruses . Orthoreovirus . . . . . . . . . . . . . . . . . . . . . . 18014 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 18014 _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 $entity . 'recombinant technology' 'Desulfovibrio desulfuricans' . . . Desulfovibrio desulfuricans . . . . . . . . . . . . . baculovirus . . pEGFP-N1 . . . . . . 18014 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18014 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 90/10 H2O/D2O no salt 5 mM peptide pH 6.0 ; _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 entity 'natural abundance' . . 1 $entity . . 5 . . mM 1 . . . 18014 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 18014 _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 . M 18014 1 pH 6.0 . pH 18014 1 pressure 1 . atm 18014 1 temperature 298 . K 18014 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18014 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18014 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18014 1 'data analysis' 18014 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18014 _Software.ID 2 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18014 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18014 2 refinement 18014 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DRX _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DRX _NMR_spectrometer.Entry_ID 18014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18014 _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 Bruker_DRX Bruker DRX . 500 . . . 18014 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 18014 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_DRX . . . . . . . . . . . . . . . . 18014 1 2 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_DRX . . . . . . . . . . . . . . . . 18014 1 3 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Bruker_DRX . . . . . . . . . . . . . . . . 18014 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18014 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 $Bruker_DRX _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18014 _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 water protons . . . . ppm 4.7735 internal direct 1 . . . . . . . . . 18014 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 18014 1 2 '2D DQF-COSY' . . . 18014 1 3 '2D 1H-1H NOESY' . . . 18014 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 GLY HA2 H 1 3.861 0.002 . . . . . A 1 GLY HA2 . 18014 1 2 . 1 1 1 1 GLY H H 1 8.388 0.003 . 1 . . . A 0 ACE H1 . 18014 1 3 . 1 1 1 1 GLY HA3 H 1 3.861 0.002 . . . . . A 1 GLY HA3 . 18014 1 4 . 1 1 2 2 GLN H H 1 8.473 0.003 . 1 . . . A 2 GLN H . 18014 1 5 . 1 1 2 2 GLN HA H 1 4.248 0.005 . 1 . . . A 2 GLN HA . 18014 1 6 . 1 1 2 2 GLN HB2 H 1 1.888 0.007 . 2 . . . A 2 GLN HB2 . 18014 1 7 . 1 1 2 2 GLN HB3 H 1 2.004 0.007 . 2 . . . A 2 GLN HB3 . 18014 1 8 . 1 1 2 2 GLN HG2 H 1 2.299 0.003 . . . . . A 2 GLN HG2 . 18014 1 9 . 1 1 2 2 GLN HG3 H 1 2.299 0.003 . . . . . A 2 GLN HG3 . 18014 1 10 . 1 1 3 3 ARG H H 1 8.504 0.003 . 1 . . . A 3 ARG H . 18014 1 11 . 1 1 3 3 ARG HA H 1 4.220 0.003 . 1 . . . A 3 ARG HA . 18014 1 12 . 1 1 3 3 ARG HB2 H 1 1.683 0.004 . 2 . . . A 3 ARG HB2 . 18014 1 13 . 1 1 3 3 ARG HB3 H 1 1.742 0.005 . 2 . . . A 3 ARG HB3 . 18014 1 14 . 1 1 3 3 ARG HG2 H 1 1.553 0.023 . . . . . A 3 ARG HG2 . 18014 1 15 . 1 1 3 3 ARG HG3 H 1 1.553 0.023 . . . . . A 3 ARG HG3 . 18014 1 16 . 1 1 3 3 ARG HD2 H 1 3.128 0.003 . . . . . A 3 ARG HD2 . 18014 1 17 . 1 1 3 3 ARG HD3 H 1 3.128 0.003 . . . . . A 3 ARG HD3 . 18014 1 18 . 1 1 3 3 ARG HE H 1 7.172 0.003 . 1 . . . A 3 ARG HE . 18014 1 19 . 1 1 3 3 ARG HH11 H 1 6.446 0.002 . . . . . A 3 ARG HH11 . 18014 1 20 . 1 1 3 3 ARG HH21 H 1 6.853 0.008 . . . . . A 3 ARG HH21 . 18014 1 21 . 1 1 4 4 HIS H H 1 8.674 0.003 . 1 . . . A 4 HIS H . 18014 1 22 . 1 1 4 4 HIS HA H 1 4.700 0.003 . 1 . . . A 4 HIS HA . 18014 1 23 . 1 1 4 4 HIS HB2 H 1 3.120 0.004 . 2 . . . A 4 HIS HB2 . 18014 1 24 . 1 1 4 4 HIS HB3 H 1 3.215 0.005 . 2 . . . A 4 HIS HB3 . 18014 1 25 . 1 1 4 4 HIS HD2 H 1 7.253 0.003 . 1 . . . A 4 HIS HD2 . 18014 1 26 . 1 1 4 4 HIS HE1 H 1 8.563 0.001 . 1 . . . A 4 HIS HE1 . 18014 1 27 . 1 1 5 5 SER H H 1 8.495 0.004 . 1 . . . A 5 SER H . 18014 1 28 . 1 1 5 5 SER HA H 1 4.411 0.003 . 1 . . . A 5 SER HA . 18014 1 29 . 1 1 5 5 SER HB2 H 1 3.777 0.004 . . . . . A 5 SER HB2 . 18014 1 30 . 1 1 5 5 SER HB3 H 1 3.777 0.004 . . . . . A 5 SER HB3 . 18014 1 31 . 1 1 6 6 ILE H H 1 8.424 0.002 . 1 . . . A 6 ILE H . 18014 1 32 . 1 1 6 6 ILE HA H 1 4.165 0.004 . 1 . . . A 6 ILE HA . 18014 1 33 . 1 1 6 6 ILE HB H 1 1.811 0.003 . 1 . . . A 6 ILE HB . 18014 1 34 . 1 1 6 6 ILE HG12 H 1 1.135 0.004 . 2 . . . A 6 ILE HG12 . 18014 1 35 . 1 1 6 6 ILE HG13 H 1 1.410 0.004 . 2 . . . A 6 ILE HG13 . 18014 1 36 . 1 1 6 6 ILE HG21 H 1 0.838 0.006 . . . . . A 6 ILE HG21 . 18014 1 37 . 1 1 6 6 ILE HG22 H 1 0.838 0.006 . . . . . A 6 ILE HG22 . 18014 1 38 . 1 1 6 6 ILE HG23 H 1 0.838 0.006 . . . . . A 6 ILE HG23 . 18014 1 39 . 1 1 6 6 ILE HD11 H 1 0.813 0.004 . . . . . A 6 ILE HD11 . 18014 1 40 . 1 1 6 6 ILE HD12 H 1 0.813 0.004 . . . . . A 6 ILE HD12 . 18014 1 41 . 1 1 6 6 ILE HD13 H 1 0.813 0.004 . . . . . A 6 ILE HD13 . 18014 1 42 . 1 1 7 7 VAL H H 1 8.366 0.003 . 1 . . . A 7 VAL H . 18014 1 43 . 1 1 7 7 VAL HA H 1 4.015 0.003 . 1 . . . A 7 VAL HA . 18014 1 44 . 1 1 7 7 VAL HB H 1 1.936 0.003 . 1 . . . A 7 VAL HB . 18014 1 45 . 1 1 7 7 VAL HG11 H 1 0.835 0.003 . . . . . A 7 VAL HG11 . 18014 1 46 . 1 1 7 7 VAL HG12 H 1 0.835 0.003 . . . . . A 7 VAL HG12 . 18014 1 47 . 1 1 7 7 VAL HG13 H 1 0.835 0.003 . . . . . A 7 VAL HG13 . 18014 1 48 . 1 1 7 7 VAL HG21 H 1 0.875 0.003 . . . . . A 7 VAL HG21 . 18014 1 49 . 1 1 7 7 VAL HG22 H 1 0.875 0.003 . . . . . A 7 VAL HG22 . 18014 1 50 . 1 1 7 7 VAL HG23 H 1 0.875 0.003 . . . . . A 7 VAL HG23 . 18014 1 51 . 1 1 8 8 GLN H H 1 8.653 0.003 . 1 . . . A 8 GLN H . 18014 1 52 . 1 1 8 8 GLN HA H 1 4.545 0.003 . 1 . . . A 8 GLN HA . 18014 1 53 . 1 1 8 8 GLN HB2 H 1 1.868 0.005 . 2 . . . A 8 GLN HB2 . 18014 1 54 . 1 1 8 8 GLN HB3 H 1 2.018 0.006 . 2 . . . A 8 GLN HB3 . 18014 1 55 . 1 1 8 8 GLN HG2 H 1 2.348 0.004 . . . . . A 8 GLN HG2 . 18014 1 56 . 1 1 8 8 GLN HG3 H 1 2.348 0.004 . . . . . A 8 GLN HG3 . 18014 1 57 . 1 1 8 8 GLN HE21 H 1 6.940 0.000 . 2 . . . A 8 GLN HE21 . 18014 1 58 . 1 1 8 8 GLN HE22 H 1 7.612 0.003 . 2 . . . A 8 GLN HE22 . 18014 1 59 . 1 1 9 9 PRO HA H 1 4.657 0.003 . 1 . . . A 9 PRO HA . 18014 1 60 . 1 1 9 9 PRO HB2 H 1 1.861 0.005 . 2 . . . A 9 PRO HB2 . 18014 1 61 . 1 1 9 9 PRO HB3 H 1 2.314 0.005 . 2 . . . A 9 PRO HB3 . 18014 1 62 . 1 1 9 9 PRO HG2 H 1 1.989 0.005 . . . . . A 9 PRO HG2 . 18014 1 63 . 1 1 9 9 PRO HG3 H 1 1.989 0.005 . . . . . A 9 PRO HG3 . 18014 1 64 . 1 1 9 9 PRO HD2 H 1 3.611 0.006 . 2 . . . A 9 PRO HD2 . 18014 1 65 . 1 1 9 9 PRO HD3 H 1 3.799 0.004 . 2 . . . A 9 PRO HD3 . 18014 1 66 . 1 1 10 10 PRO HA H 1 4.354 0.003 . 1 . . . A 10 PRO HA . 18014 1 67 . 1 1 10 10 PRO HB2 H 1 1.848 0.006 . 2 . . . A 10 PRO HB2 . 18014 1 68 . 1 1 10 10 PRO HB3 H 1 2.240 0.005 . 2 . . . A 10 PRO HB3 . 18014 1 69 . 1 1 10 10 PRO HG2 H 1 1.970 0.005 . . . . . A 10 PRO HG2 . 18014 1 70 . 1 1 10 10 PRO HG3 H 1 1.970 0.005 . . . . . A 10 PRO HG3 . 18014 1 71 . 1 1 10 10 PRO HD2 H 1 3.569 0.003 . 2 . . . A 10 PRO HD2 . 18014 1 72 . 1 1 10 10 PRO HD3 H 1 3.755 0.005 . 2 . . . A 10 PRO HD3 . 18014 1 73 . 1 1 11 11 ALA H H 1 8.466 0.004 . 1 . . . A 11 ALA H . 18014 1 74 . 1 1 11 11 ALA HA H 1 4.521 0.006 . 1 . . . A 11 ALA HA . 18014 1 75 . 1 1 11 11 ALA HB1 H 1 1.289 0.002 . . . . . A 11 ALA HB1 . 18014 1 76 . 1 1 11 11 ALA HB2 H 1 1.289 0.002 . . . . . A 11 ALA HB2 . 18014 1 77 . 1 1 11 11 ALA HB3 H 1 1.289 0.002 . . . . . A 11 ALA HB3 . 18014 1 78 . 1 1 12 12 PRO HA H 1 4.667 0.007 . 1 . . . A 12 PRO HA . 18014 1 79 . 1 1 12 12 PRO HB2 H 1 1.843 0.008 . 2 . . . A 12 PRO HB2 . 18014 1 80 . 1 1 12 12 PRO HB3 H 1 2.300 0.004 . 2 . . . A 12 PRO HB3 . 18014 1 81 . 1 1 12 12 PRO HG2 H 1 1.987 0.004 . . . . . A 12 PRO HG2 . 18014 1 82 . 1 1 12 12 PRO HG3 H 1 1.987 0.004 . . . . . A 12 PRO HG3 . 18014 1 83 . 1 1 12 12 PRO HD2 H 1 3.569 0.004 . 2 . . . A 12 PRO HD2 . 18014 1 84 . 1 1 12 12 PRO HD3 H 1 3.777 0.004 . 2 . . . A 12 PRO HD3 . 18014 1 85 . 1 1 13 13 PRO HA H 1 4.657 0.005 . 1 . . . A 13 PRO HA . 18014 1 86 . 1 1 13 13 PRO HB2 H 1 1.831 0.004 . 2 . . . A 13 PRO HB2 . 18014 1 87 . 1 1 13 13 PRO HB3 H 1 2.288 0.007 . 2 . . . A 13 PRO HB3 . 18014 1 88 . 1 1 13 13 PRO HG2 H 1 1.975 0.007 . . . . . A 13 PRO HG2 . 18014 1 89 . 1 1 13 13 PRO HG3 H 1 1.975 0.007 . . . . . A 13 PRO HG3 . 18014 1 90 . 1 1 13 13 PRO HD2 H 1 3.561 0.005 . 2 . . . A 13 PRO HD2 . 18014 1 91 . 1 1 13 13 PRO HD3 H 1 3.793 0.005 . 2 . . . A 13 PRO HD3 . 18014 1 92 . 1 1 14 14 PRO HA H 1 4.339 0.003 . 1 . . . A 14 PRO HA . 18014 1 93 . 1 1 14 14 PRO HB2 H 1 1.849 0.004 . 2 . . . A 14 PRO HB2 . 18014 1 94 . 1 1 14 14 PRO HB3 H 1 2.221 0.006 . 2 . . . A 14 PRO HB3 . 18014 1 95 . 1 1 14 14 PRO HG2 H 1 1.969 0.005 . . . . . A 14 PRO HG2 . 18014 1 96 . 1 1 14 14 PRO HG3 H 1 1.969 0.005 . . . . . A 14 PRO HG3 . 18014 1 97 . 1 1 14 14 PRO HD2 H 1 3.593 0.005 . 2 . . . A 14 PRO HD2 . 18014 1 98 . 1 1 14 14 PRO HD3 H 1 3.758 0.005 . 2 . . . A 14 PRO HD3 . 18014 1 99 . 1 1 15 15 ASN H H 1 8.482 0.002 . 1 . . . A 15 ASN H . 18014 1 100 . 1 1 15 15 ASN HA H 1 4.538 0.003 . 1 . . . A 15 ASN HA . 18014 1 101 . 1 1 15 15 ASN HB2 H 1 2.703 0.002 . . . . . A 15 ASN HB2 . 18014 1 102 . 1 1 15 15 ASN HB3 H 1 2.703 0.002 . . . . . A 15 ASN HB3 . 18014 1 103 . 1 1 15 15 ASN HD21 H 1 6.964 0.003 . 2 . . . A 15 ASN HD21 . 18014 1 104 . 1 1 15 15 ASN HD22 H 1 7.668 0.001 . 2 . . . A 15 ASN HD22 . 18014 1 105 . 1 1 16 16 ALA H H 1 8.281 0.002 . 1 . . . A 16 ALA H . 18014 1 106 . 1 1 16 16 ALA HA H 1 4.181 0.004 . 1 . . . A 16 ALA HA . 18014 1 107 . 1 1 16 16 ALA HB1 H 1 1.223 0.003 . . . . . A 16 ALA HB1 . 18014 1 108 . 1 1 16 16 ALA HB2 H 1 1.223 0.003 . . . . . A 16 ALA HB2 . 18014 1 109 . 1 1 16 16 ALA HB3 H 1 1.223 0.003 . . . . . A 16 ALA HB3 . 18014 1 110 . 1 1 17 17 PHE H H 1 8.266 0.003 . 1 . . . A 17 PHE H . 18014 1 111 . 1 1 17 17 PHE HA H 1 4.527 0.004 . 1 . . . A 17 PHE HA . 18014 1 112 . 1 1 17 17 PHE HB2 H 1 3.004 0.006 . 2 . . . A 17 PHE HB2 . 18014 1 113 . 1 1 17 17 PHE HB3 H 1 3.030 0.004 . 2 . . . A 17 PHE HB3 . 18014 1 114 . 1 1 17 17 PHE HD1 H 1 7.179 0.003 . . . . . A 17 PHE HD1 . 18014 1 115 . 1 1 17 17 PHE HD2 H 1 7.179 0.003 . . . . . A 17 PHE HD2 . 18014 1 116 . 1 1 17 17 PHE HE1 H 1 7.287 0.004 . . . . . A 17 PHE HE1 . 18014 1 117 . 1 1 17 17 PHE HE2 H 1 7.287 0.004 . . . . . A 17 PHE HE2 . 18014 1 118 . 1 1 17 17 PHE HZ H 1 7.249 0.002 . 1 . . . A 17 PHE HZ . 18014 1 119 . 1 1 18 18 VAL H H 1 7.923 0.004 . 1 . . . A 18 VAL H . 18014 1 120 . 1 1 18 18 VAL HA H 1 3.950 0.004 . 1 . . . A 18 VAL HA . 18014 1 121 . 1 1 18 18 VAL HB H 1 1.885 0.003 . 1 . . . A 18 VAL HB . 18014 1 122 . 1 1 18 18 VAL HG11 H 1 0.819 0.003 . . . . . A 18 VAL HG11 . 18014 1 123 . 1 1 18 18 VAL HG12 H 1 0.819 0.003 . . . . . A 18 VAL HG12 . 18014 1 124 . 1 1 18 18 VAL HG13 H 1 0.819 0.003 . . . . . A 18 VAL HG13 . 18014 1 125 . 1 1 18 18 VAL HG21 H 1 0.849 0.002 . . . . . A 18 VAL HG21 . 18014 1 126 . 1 1 18 18 VAL HG22 H 1 0.849 0.002 . . . . . A 18 VAL HG22 . 18014 1 127 . 1 1 18 18 VAL HG23 H 1 0.849 0.002 . . . . . A 18 VAL HG23 . 18014 1 128 . 1 1 19 19 GLU H H 1 8.433 0.002 . 1 . . . A 19 GLU H . 18014 1 129 . 1 1 19 19 GLU HA H 1 4.280 0.003 . 1 . . . A 19 GLU HA . 18014 1 130 . 1 1 19 19 GLU HB2 H 1 1.922 0.006 . 2 . . . A 19 GLU HB2 . 18014 1 131 . 1 1 19 19 GLU HB3 H 1 2.022 0.008 . 2 . . . A 19 GLU HB3 . 18014 1 132 . 1 1 19 19 GLU HG2 H 1 2.411 0.004 . . . . . A 19 GLU HG2 . 18014 1 133 . 1 1 19 19 GLU HG3 H 1 2.411 0.004 . . . . . A 19 GLU HG3 . 18014 1 134 . 1 1 20 20 ILE H H 1 8.324 0.002 . 1 . . . A 20 ILE HN . 18014 1 135 . 1 1 20 20 ILE HA H 1 4.054 0.005 . 1 . . . A 20 ILE HA . 18014 1 136 . 1 1 20 20 ILE HB H 1 1.792 0.005 . 1 . . . A 20 ILE HB . 18014 1 137 . 1 1 20 20 ILE HG12 H 1 1.157 0.004 . 2 . . . A 20 ILE HG12 . 18014 1 138 . 1 1 20 20 ILE HG13 H 1 1.440 0.005 . 2 . . . A 20 ILE HG13 . 18014 1 139 . 1 1 20 20 ILE HG21 H 1 0.883 0.004 . . . . . A 20 ILE HG21 . 18014 1 140 . 1 1 20 20 ILE HG22 H 1 0.883 0.004 . . . . . A 20 ILE HG22 . 18014 1 141 . 1 1 20 20 ILE HG23 H 1 0.883 0.004 . . . . . A 20 ILE HG23 . 18014 1 142 . 1 1 20 20 ILE HD11 H 1 0.826 0.007 . . . . . A 20 ILE HD11 . 18014 1 143 . 1 1 20 20 ILE HD12 H 1 0.826 0.007 . . . . . A 20 ILE HD12 . 18014 1 144 . 1 1 20 20 ILE HD13 H 1 0.826 0.007 . . . . . A 20 ILE HD13 . 18014 1 stop_ save_