data_15052 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15052 _Entry.Title ; HPRP-173-195-D178N SOLUTION STRUCTURE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-27 _Entry.Accession_date 2006-11-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 G. Saviano G. . . 15052 2 T. Tancredi T. . . 15052 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HUMAN PRION PROTEIN' 'HUMAN PRION PROTEIN' 15052 NMR NMR 15052 PEPTIDE PEPTIDE 15052 'SOLUTION STRUCTURE' 'SOLUTION STRUCTURE' 15052 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15052 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 149 15052 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 3 . . 2008-10-07 2006-11-27 update BMRB 'Complete Entry Citation' 15052 2 . . 2008-08-29 2006-11-27 update BMRB 'Update Entry Citation' 15052 1 . . 2007-02-01 2006-11-27 original author 'Original Release' 15052 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15053 'prion protein fragment 173-195, mutant' 15052 BMRB 15054 'prion protein fragment 180-195' 15052 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15052 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18563793 _Citation.Full_citation . _Citation.Title 'Structural characterization of a neurotoxic threonine-rich peptide corresponding to the human prion protein alpha2-helical 180-195 segment, and comparison with full-length alpha2-helix-derived peptides' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Sci.' _Citation.Journal_name_full 'Journal of Peptide Science' _Citation.Journal_volume 14 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 9999 _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 1096 _Citation.Page_last 1102 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Luisa Ronga . . . 15052 1 2 Pasquale Palladino . . . 15052 1 3 Gabriella Saviano . . . 15052 1 4 Teodorico Tancredi . . . 15052 1 5 Ettore Benedetti . . . 15052 1 6 Raffaele Ragone . . . 15052 1 7 Filomena Rossi . . . 15052 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15052 _Assembly.ID 1 _Assembly.Name 'prion protein fragment' _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 'mutated prion protein fragment' 1 $HPRP-173-195-D178N A . yes native no no . . . 15052 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HPRP-173-195-D178N _Entity.Sf_category entity _Entity.Sf_framecode HPRP-173-195-D178N _Entity.Entry_ID 15052 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HPRP-173-195-D178N _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 ; NNFVHNCVNITIKQHTVTTT TKG ; _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 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'YES [D178N]' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15676 . V129/D178N_prion_protein . . . . . 100.00 146 100.00 100.00 1.93e-05 . . . . 15052 1 2 no PDB 2IV6 . "Hprp-173-195-D178n Solution Structure" . . . . . 95.65 23 100.00 100.00 1.57e-04 . . . . 15052 1 3 no PDB 2K1D . "Nmr Studies Of A Pathogenic Mutant (d178n) Of The Human Prion Protein" . . . . . 100.00 146 100.00 100.00 1.93e-05 . . . . 15052 1 4 no PDB 3HEQ . "Human Prion Protein Variant D178n With M129" . . . . . 100.00 142 100.00 100.00 2.90e-05 . . . . 15052 1 5 no PDB 3HJX . "Human Prion Protein Variant D178n With V129" . . . . . 100.00 106 100.00 100.00 5.02e-06 . . . . 15052 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 . ASN . 15052 1 2 . ASN . 15052 1 3 . PHE . 15052 1 4 . VAL . 15052 1 5 . HIS . 15052 1 6 . ASN . 15052 1 7 . CYS . 15052 1 8 . VAL . 15052 1 9 . ASN . 15052 1 10 . ILE . 15052 1 11 . THR . 15052 1 12 . ILE . 15052 1 13 . LYS . 15052 1 14 . GLN . 15052 1 15 . HIS . 15052 1 16 . THR . 15052 1 17 . VAL . 15052 1 18 . THR . 15052 1 19 . THR . 15052 1 20 . THR . 15052 1 21 . THR . 15052 1 22 . LYS . 15052 1 23 . GLY . 15052 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 . ASN 1 1 15052 1 . ASN 2 2 15052 1 . PHE 3 3 15052 1 . VAL 4 4 15052 1 . HIS 5 5 15052 1 . ASN 6 6 15052 1 . CYS 7 7 15052 1 . VAL 8 8 15052 1 . ASN 9 9 15052 1 . ILE 10 10 15052 1 . THR 11 11 15052 1 . ILE 12 12 15052 1 . LYS 13 13 15052 1 . GLN 14 14 15052 1 . HIS 15 15 15052 1 . THR 16 16 15052 1 . VAL 17 17 15052 1 . THR 18 18 15052 1 . THR 19 19 15052 1 . THR 20 20 15052 1 . THR 21 21 15052 1 . LYS 22 22 15052 1 . GLY 23 23 15052 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 15052 _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 $HPRP-173-195-D178N . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15052 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 15052 _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 $HPRP-173-195-D178N . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15052 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15052 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details TRIFLUOROETHANOL-D2 _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 HPRP-173-195-D178N 'natural abundance' . . 1 $HPRP-173-195-D178N . . . 1 2 mM . . . . 15052 1 2 TRIFLUOROETHANOL-D2 [U-2H] . . . . . . 100 . . % . . . . 15052 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 15052 _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 pH 5.0 . pH 15052 1 pressure 1.0 . atm 15052 1 temperature 300.0 . K 15052 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 15052 _Software.ID 1 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID P.GUNTERT . . 15052 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15052 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 15052 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'B Johnson, One Moon Scientific' . . 15052 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15052 2 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 15052 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 15052 _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 AVANCE . 600 . . . 15052 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 15052 _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 NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15052 1 2 COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15052 1 3 TOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15052 1 4 15N-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15052 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 15052 _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 5.0 internal direct 1.0 . . . 1 $citations . . 1 $citations 15052 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 15052 _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 NOESY . . . 15052 1 2 COSY . . . 15052 1 3 TOCSY . . . 15052 1 4 15N-HSQC . . . 15052 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 ASN H H 1 7.04 0.01 . . . . . . 1 ASN HN . 15052 1 2 . 1 1 1 1 ASN HA H 1 4.51 0.01 . . . . . . 1 ASN HA . 15052 1 3 . 1 1 1 1 ASN HB2 H 1 2.67 0.01 . 2 . . . . 1 ASN HB2 . 15052 1 4 . 1 1 1 1 ASN HB3 H 1 2.76 0.01 . 2 . . . . 1 ASN HB3 . 15052 1 5 . 1 1 1 1 ASN HD21 H 1 6.73 0.01 . 2 . . . . 1 ASN HD21 . 15052 1 6 . 1 1 1 1 ASN HD22 H 1 6.05 0.01 . 2 . . . . 1 ASN HD22 . 15052 1 7 . 1 1 2 2 ASN H H 1 7.97 0.01 . . . . . . 2 ASN HN . 15052 1 8 . 1 1 2 2 ASN HA H 1 4.29 0.01 . . . . . . 2 ASN HA . 15052 1 9 . 1 1 2 2 ASN HB3 H 1 2.55 0.01 . 1 . . . . 2 ASN HB3 . 15052 1 10 . 1 1 2 2 ASN HD21 H 1 6.64 0.01 . 2 . . . . 2 ASN HD21 . 15052 1 11 . 1 1 2 2 ASN HD22 H 1 5.83 0.01 . 2 . . . . 2 ASN HD22 . 15052 1 12 . 1 1 3 3 PHE H H 1 7.50 0.01 . . . . . . 3 PHE HN . 15052 1 13 . 1 1 3 3 PHE HA H 1 4.14 0.01 . . . . . . 3 PHE HA . 15052 1 14 . 1 1 3 3 PHE HB3 H 1 3.05 0.01 . 1 . . . . 3 PHE HB3 . 15052 1 15 . 1 1 3 3 PHE HD1 H 1 7.03 0.01 . 1 . . . . 3 PHE HD1 . 15052 1 16 . 1 1 4 4 VAL H H 1 7.70 0.01 . . . . . . 4 VAL HN . 15052 1 17 . 1 1 4 4 VAL HA H 1 3.41 0.01 . . . . . . 4 VAL HA . 15052 1 18 . 1 1 4 4 VAL HB H 1 1.87 0.01 . . . . . . 4 VAL HB . 15052 1 19 . 1 1 4 4 VAL HG11 H 1 0.78 0.01 . 1 . . . . 4 VAL HG1 . 15052 1 20 . 1 1 4 4 VAL HG12 H 1 0.78 0.01 . 1 . . . . 4 VAL HG1 . 15052 1 21 . 1 1 4 4 VAL HG13 H 1 0.78 0.01 . 1 . . . . 4 VAL HG1 . 15052 1 22 . 1 1 4 4 VAL HG21 H 1 0.95 0.01 . 1 . . . . 4 VAL HG2 . 15052 1 23 . 1 1 4 4 VAL HG22 H 1 0.95 0.01 . 1 . . . . 4 VAL HG2 . 15052 1 24 . 1 1 4 4 VAL HG23 H 1 0.95 0.01 . 1 . . . . 4 VAL HG2 . 15052 1 25 . 1 1 5 5 HIS H H 1 7.98 0.01 . . . . . . 5 HIS HN . 15052 1 26 . 1 1 5 5 HIS HA H 1 4.01 0.01 . . . . . . 5 HIS HA . 15052 1 27 . 1 1 5 5 HIS HB3 H 1 3.14 0.01 . 1 . . . . 5 HIS HB3 . 15052 1 28 . 1 1 5 5 HIS HD2 H 1 7.11 0.01 . . . . . . 5 HIS HD2 . 15052 1 29 . 1 1 5 5 HIS HE1 H 1 8.18 0.01 . . . . . . 5 HIS HE1 . 15052 1 30 . 1 1 6 6 ASN H H 1 8.06 0.01 . . . . . . 6 ASN HN . 15052 1 31 . 1 1 6 6 ASN HA H 1 4.29 0.01 . . . . . . 6 ASN HA . 15052 1 32 . 1 1 6 6 ASN HB2 H 1 2.63 0.01 . 2 . . . . 6 ASN HB2 . 15052 1 33 . 1 1 6 6 ASN HB3 H 1 2.85 0.01 . 2 . . . . 6 ASN HB3 . 15052 1 34 . 1 1 6 6 ASN HD21 H 1 6.73 0.01 . 2 . . . . 6 ASN HD21 . 15052 1 35 . 1 1 6 6 ASN HD22 H 1 6.02 0.01 . 2 . . . . 6 ASN HD22 . 15052 1 36 . 1 1 7 7 CYS H H 1 7.88 0.01 . . . . . . 7 CYS HN . 15052 1 37 . 1 1 7 7 CYS HA H 1 3.85 0.01 . . . . . . 7 CYS HA . 15052 1 38 . 1 1 7 7 CYS HB2 H 1 2.61 0.01 . 2 . . . . 7 CYS HB2 . 15052 1 39 . 1 1 7 7 CYS HB3 H 1 2.88 0.01 . 2 . . . . 7 CYS HB3 . 15052 1 40 . 1 1 8 8 VAL H H 1 8.30 0.01 . . . . . . 8 VAL HN . 15052 1 41 . 1 1 8 8 VAL HA H 1 3.36 0.01 . . . . . . 8 VAL HA . 15052 1 42 . 1 1 8 8 VAL HB H 1 1.99 0.01 . . . . . . 8 VAL HB . 15052 1 43 . 1 1 8 8 VAL HG21 H 1 0.82 0.01 . 1 . . . . 8 VAL HG2 . 15052 1 44 . 1 1 8 8 VAL HG22 H 1 0.82 0.01 . 1 . . . . 8 VAL HG2 . 15052 1 45 . 1 1 8 8 VAL HG23 H 1 0.82 0.01 . 1 . . . . 8 VAL HG2 . 15052 1 46 . 1 1 9 9 ASN H H 1 7.85 0.01 . . . . . . 9 ASN HN . 15052 1 47 . 1 1 9 9 ASN HA H 1 4.23 0.01 . . . . . . 9 ASN HA . 15052 1 48 . 1 1 9 9 ASN HB2 H 1 2.60 0.01 . 2 . . . . 9 ASN HB2 . 15052 1 49 . 1 1 9 9 ASN HB3 H 1 2.81 0.01 . 2 . . . . 9 ASN HB3 . 15052 1 50 . 1 1 9 9 ASN HD21 H 1 6.97 0.01 . 2 . . . . 9 ASN HD21 . 15052 1 51 . 1 1 9 9 ASN HD22 H 1 5.63 0.01 . 2 . . . . 9 ASN HD22 . 15052 1 52 . 1 1 10 10 ILE H H 1 8.28 0.01 . . . . . . 10 ILE HN . 15052 1 53 . 1 1 10 10 ILE HA H 1 3.55 0.01 . . . . . . 10 ILE HA . 15052 1 54 . 1 1 10 10 ILE HB H 1 1.76 0.01 . . . . . . 10 ILE HB . 15052 1 55 . 1 1 10 10 ILE HG12 H 1 1.64 0.01 . 2 . . . . 10 ILE HG12 . 15052 1 56 . 1 1 10 10 ILE HG13 H 1 1.00 0.01 . 2 . . . . 10 ILE HG13 . 15052 1 57 . 1 1 10 10 ILE HD11 H 1 0.78 0.01 . 1 . . . . 10 ILE HD1 . 15052 1 58 . 1 1 10 10 ILE HD12 H 1 0.78 0.01 . 1 . . . . 10 ILE HD1 . 15052 1 59 . 1 1 10 10 ILE HD13 H 1 0.78 0.01 . 1 . . . . 10 ILE HD1 . 15052 1 60 . 1 1 11 11 THR H H 1 7.93 0.01 . . . . . . 11 THR HN . 15052 1 61 . 1 1 11 11 THR HA H 1 3.88 0.01 . . . . . . 11 THR HA . 15052 1 62 . 1 1 11 11 THR HB H 1 4.31 0.01 . . . . . . 11 THR HB . 15052 1 63 . 1 1 11 11 THR HG21 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15052 1 64 . 1 1 11 11 THR HG22 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15052 1 65 . 1 1 11 11 THR HG23 H 1 1.10 0.01 . 1 . . . . 11 THR HG2 . 15052 1 66 . 1 1 12 12 ILE H H 1 8.56 0.01 . . . . . . 12 ILE HN . 15052 1 67 . 1 1 12 12 ILE HA H 1 3.56 0.01 . . . . . . 12 ILE HA . 15052 1 68 . 1 1 12 12 ILE HB H 1 1.87 0.01 . . . . . . 12 ILE HB . 15052 1 69 . 1 1 12 12 ILE HG12 H 1 1.70 0.01 . 2 . . . . 12 ILE HG12 . 15052 1 70 . 1 1 12 12 ILE HG13 H 1 0.90 0.01 . 2 . . . . 12 ILE HG13 . 15052 1 71 . 1 1 12 12 ILE HG21 H 1 0.67 0.01 . 1 . . . . 12 ILE HG2 . 15052 1 72 . 1 1 12 12 ILE HG22 H 1 0.67 0.01 . 1 . . . . 12 ILE HG2 . 15052 1 73 . 1 1 12 12 ILE HG23 H 1 0.67 0.01 . 1 . . . . 12 ILE HG2 . 15052 1 74 . 1 1 12 12 ILE HD11 H 1 0.75 0.01 . 1 . . . . 12 ILE HD1 . 15052 1 75 . 1 1 12 12 ILE HD12 H 1 0.75 0.01 . 1 . . . . 12 ILE HD1 . 15052 1 76 . 1 1 12 12 ILE HD13 H 1 0.75 0.01 . 1 . . . . 12 ILE HD1 . 15052 1 77 . 1 1 13 13 LYS H H 1 8.46 0.01 . . . . . . 13 LYS HN . 15052 1 78 . 1 1 13 13 LYS HA H 1 3.83 0.01 . . . . . . 13 LYS HA . 15052 1 79 . 1 1 13 13 LYS HB3 H 1 1.88 0.01 . 1 . . . . 13 LYS HB3 . 15052 1 80 . 1 1 13 13 LYS HG3 H 1 1.27 0.01 . 1 . . . . 13 LYS HG3 . 15052 1 81 . 1 1 13 13 LYS HD3 H 1 1.50 0.01 . 1 . . . . 13 LYS HD3 . 15052 1 82 . 1 1 13 13 LYS HE3 H 1 2.77 0.01 . 1 . . . . 13 LYS HE3 . 15052 1 83 . 1 1 13 13 LYS HZ1 H 1 7.04 0.01 . 1 . . . . 13 LYS HZ . 15052 1 84 . 1 1 13 13 LYS HZ2 H 1 7.04 0.01 . 1 . . . . 13 LYS HZ . 15052 1 85 . 1 1 13 13 LYS HZ3 H 1 7.04 0.01 . 1 . . . . 13 LYS HZ . 15052 1 86 . 1 1 14 14 GLN H H 1 9.03 0.01 . . . . . . 14 GLN HN . 15052 1 87 . 1 1 14 14 GLN HA H 1 3.87 0.01 . . . . . . 14 GLN HA . 15052 1 88 . 1 1 14 14 GLN HB2 H 1 1.89 0.01 . 2 . . . . 14 GLN HB2 . 15052 1 89 . 1 1 14 14 GLN HB3 H 1 1.96 0.01 . 2 . . . . 14 GLN HB3 . 15052 1 90 . 1 1 14 14 GLN HG2 H 1 2.15 0.01 . 2 . . . . 14 GLN HG2 . 15052 1 91 . 1 1 14 14 GLN HG3 H 1 2.47 0.01 . 2 . . . . 14 GLN HG3 . 15052 1 92 . 1 1 14 14 GLN HE21 H 1 6.38 0.01 . 2 . . . . 14 GLN HE21 . 15052 1 93 . 1 1 14 14 GLN HE22 H 1 5.65 0.01 . 2 . . . . 14 GLN HE22 . 15052 1 94 . 1 1 15 15 HIS H H 1 8.58 0.01 . . . . . . 15 HIS HN . 15052 1 95 . 1 1 15 15 HIS HA H 1 4.04 0.01 . . . . . . 15 HIS HA . 15052 1 96 . 1 1 15 15 HIS HB3 H 1 3.23 0.01 . 1 . . . . 15 HIS HB3 . 15052 1 97 . 1 1 15 15 HIS HD2 H 1 7.11 0.01 . . . . . . 15 HIS HD2 . 15052 1 98 . 1 1 15 15 HIS HE1 H 1 8.15 0.01 . . . . . . 15 HIS HE1 . 15052 1 99 . 1 1 16 16 THR H H 1 8.53 0.01 . . . . . . 16 THR HN . 15052 1 100 . 1 1 16 16 THR HA H 1 3.83 0.01 . . . . . . 16 THR HA . 15052 1 101 . 1 1 16 16 THR HB H 1 4.31 0.01 . . . . . . 16 THR HB . 15052 1 102 . 1 1 16 16 THR HG21 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15052 1 103 . 1 1 16 16 THR HG22 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15052 1 104 . 1 1 16 16 THR HG23 H 1 1.11 0.01 . 1 . . . . 16 THR HG2 . 15052 1 105 . 1 1 17 17 VAL H H 1 8.74 0.01 . . . . . . 17 VAL HN . 15052 1 106 . 1 1 17 17 VAL HA H 1 3.53 0.01 . . . . . . 17 VAL HA . 15052 1 107 . 1 1 17 17 VAL HB H 1 1.98 0.01 . . . . . . 17 VAL HB . 15052 1 108 . 1 1 17 17 VAL HG11 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15052 1 109 . 1 1 17 17 VAL HG12 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15052 1 110 . 1 1 17 17 VAL HG13 H 1 0.79 0.01 . 1 . . . . 17 VAL HG1 . 15052 1 111 . 1 1 17 17 VAL HG21 H 1 0.91 0.01 . 1 . . . . 17 VAL HG2 . 15052 1 112 . 1 1 17 17 VAL HG22 H 1 0.91 0.01 . 1 . . . . 17 VAL HG2 . 15052 1 113 . 1 1 17 17 VAL HG23 H 1 0.91 0.01 . 1 . . . . 17 VAL HG2 . 15052 1 114 . 1 1 18 18 THR H H 1 7.91 0.01 . . . . . . 18 THR HN . 15052 1 115 . 1 1 18 18 THR HA H 1 3.67 0.01 . . . . . . 18 THR HA . 15052 1 116 . 1 1 18 18 THR HB H 1 3.98 0.01 . . . . . . 18 THR HB . 15052 1 117 . 1 1 18 18 THR HG21 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15052 1 118 . 1 1 18 18 THR HG22 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15052 1 119 . 1 1 18 18 THR HG23 H 1 1.08 0.01 . 1 . . . . 18 THR HG2 . 15052 1 120 . 1 1 19 19 THR H H 1 7.65 0.01 . . . . . . 19 THR HN . 15052 1 121 . 1 1 19 19 THR HA H 1 3.80 0.01 . . . . . . 19 THR HA . 15052 1 122 . 1 1 19 19 THR HB H 1 4.08 0.01 . . . . . . 19 THR HB . 15052 1 123 . 1 1 19 19 THR HG21 H 1 1.08 0.01 . 1 . . . . 19 THR HG2 . 15052 1 124 . 1 1 19 19 THR HG22 H 1 1.08 0.01 . 1 . . . . 19 THR HG2 . 15052 1 125 . 1 1 19 19 THR HG23 H 1 1.08 0.01 . 1 . . . . 19 THR HG2 . 15052 1 126 . 1 1 20 20 THR H H 1 7.82 0.01 . . . . . . 20 THR HN . 15052 1 127 . 1 1 20 20 THR HA H 1 3.91 0.01 . . . . . . 20 THR HA . 15052 1 128 . 1 1 20 20 THR HB H 1 4.17 0.01 . . . . . . 20 THR HB . 15052 1 129 . 1 1 20 20 THR HG21 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15052 1 130 . 1 1 20 20 THR HG22 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15052 1 131 . 1 1 20 20 THR HG23 H 1 1.15 0.01 . 1 . . . . 20 THR HG2 . 15052 1 132 . 1 1 21 21 THR H H 1 7.61 0.01 . . . . . . 21 THR HN . 15052 1 133 . 1 1 21 21 THR HA H 1 4.08 0.01 . . . . . . 21 THR HA . 15052 1 134 . 1 1 21 21 THR HB H 1 4.08 0.01 . . . . . . 21 THR HB . 15052 1 135 . 1 1 21 21 THR HG21 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15052 1 136 . 1 1 21 21 THR HG22 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15052 1 137 . 1 1 21 21 THR HG23 H 1 1.17 0.01 . 1 . . . . 21 THR HG2 . 15052 1 138 . 1 1 22 22 LYS H H 1 7.61 0.01 . . . . . . 22 LYS HN . 15052 1 139 . 1 1 22 22 LYS HA H 1 4.09 0.01 . . . . . . 22 LYS HA . 15052 1 140 . 1 1 22 22 LYS HB3 H 1 1.85 0.01 . 1 . . . . 22 LYS HB3 . 15052 1 141 . 1 1 22 22 LYS HG3 H 1 1.30 0.01 . 1 . . . . 22 LYS HG3 . 15052 1 142 . 1 1 22 22 LYS HD3 H 1 1.53 0.01 . 1 . . . . 22 LYS HD3 . 15052 1 143 . 1 1 22 22 LYS HE3 H 1 2.85 0.01 . 1 . . . . 22 LYS HE3 . 15052 1 144 . 1 1 22 22 LYS HZ1 H 1 6.94 0.01 . 1 . . . . 22 LYS HZ . 15052 1 145 . 1 1 22 22 LYS HZ2 H 1 6.94 0.01 . 1 . . . . 22 LYS HZ . 15052 1 146 . 1 1 22 22 LYS HZ3 H 1 6.94 0.01 . 1 . . . . 22 LYS HZ . 15052 1 147 . 1 1 23 23 GLY H H 1 7.69 0.01 . . . . . . 23 GLY HN . 15052 1 148 . 1 1 23 23 GLY HA2 H 1 3.59 0.01 . 2 . . . . 23 GLY HA1 . 15052 1 149 . 1 1 23 23 GLY HA3 H 1 3.86 0.01 . 2 . . . . 23 GLY HA2 . 15052 1 stop_ save_