data_15648 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15648 _Entry.Title ; 1H chemical shift and NMR structure of Herpes simplex virus type 1 (HSV-1)fusion peptide R642S gH626-644 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-02-03 _Entry.Accession_date 2008-02-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _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 Luca Raiola . . . 15648 2 Annarita Falanga . . . 15648 3 Carla Isernia . . . 15648 4 Stefania Galdiero . . . 15648 5 Roberto Fattorusso . . . 15648 6 Carlo Pedone . . . 15648 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' . 15648 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Environmental Science Dept, Second University of Naples' . 15648 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 15648 'gH fusion peptides' . 15648 'Herpes virus type 1' . 15648 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15648 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 135 15648 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 . . 2008-10-27 2008-02-03 update BMRB 'complete entry citation' 15648 1 . . 2008-08-22 2008-02-03 original author 'original release' 15648 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15647 'HSV-1 gH protein, gH626-644 fusion peptide' 15648 BMRB 15649 HSV-1_gH_protein,_L627S_gH626-644_fusion_peptide 15648 stop_ save_ ############### # Citations # ############### save_R642S__gH626-644_peptide _Citation.Sf_category citations _Citation.Sf_framecode R642S__gH626-644_peptide _Citation.Entry_ID 15648 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18678872 _Citation.Full_citation . _Citation.Title 'Analysis of a membrane interacting region of herpes simplex virus type 1 glycoprotein H' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of Biological Chemistry' _Citation.Journal_volume 283 _Citation.Journal_issue 44 _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 29993 _Citation.Page_last 30009 _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 Stefania Galdiero . . . 15648 1 2 Annarita Falanga . . . 15648 1 3 Mariateresa Vitiello . . . 15648 1 4 Luca Raiola . . . 15648 1 5 Roberto Fattorusso . . . 15648 1 6 Helena Browne . . . 15648 1 7 Carlo Pedone . . . 15648 1 8 Carla Isernia . . . 15648 1 9 Massimiliano Galdiero . . . 15648 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'fusion peptide' 15648 1 'Herpes virus' 15648 1 'NMR structure' 15648 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15648 _Assembly.ID 1 _Assembly.Name 'HSV-1 gH protein, R642S gH626-644 fusion peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'HSV-1 gH protein, R642S gH626-644 fusion peptide' 1 $HSV-1_gH_protein_R642S_gH626-644_fusion_peptide A . yes native no no . . . 15648 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSV-1_gH_protein_R642S_gH626-644_fusion_peptide _Entity.Sf_category entity _Entity.Sf_framecode HSV-1_gH_protein_R642S_gH626-644_fusion_peptide _Entity.Entry_ID 15648 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HSV-1_gH_protein,_R642S_gH626-644_fusion_peptide _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 GLASTLTRWAHYNALISAF _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment gH626-644 _Entity.Mutation R642S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 15648 1 2 . LEU . 15648 1 3 . ALA . 15648 1 4 . SER . 15648 1 5 . THR . 15648 1 6 . LEU . 15648 1 7 . THR . 15648 1 8 . ARG . 15648 1 9 . TRP . 15648 1 10 . ALA . 15648 1 11 . HIS . 15648 1 12 . TYR . 15648 1 13 . ASN . 15648 1 14 . ALA . 15648 1 15 . LEU . 15648 1 16 . ILE . 15648 1 17 . SER . 15648 1 18 . ALA . 15648 1 19 . PHE . 15648 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 15648 1 . LEU 2 2 15648 1 . ALA 3 3 15648 1 . SER 4 4 15648 1 . THR 5 5 15648 1 . LEU 6 6 15648 1 . THR 7 7 15648 1 . ARG 8 8 15648 1 . TRP 9 9 15648 1 . ALA 10 10 15648 1 . HIS 11 11 15648 1 . TYR 12 12 15648 1 . ASN 13 13 15648 1 . ALA 14 14 15648 1 . LEU 15 15 15648 1 . ILE 16 16 15648 1 . SER 17 17 15648 1 . ALA 18 18 15648 1 . PHE 19 19 15648 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 15648 _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 $HSV-1_gH_protein_R642S_gH626-644_fusion_peptide . 10298 Virus . 'Herpes simplex virus type 1 (HSV-1)' . . . Viruses . Simplexvirus 'Human herpesvirus 1' . . . . . . . . . . . . . . . . . . . . . 15648 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 15648 _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 $HSV-1_gH_protein_R642S_gH626-644_fusion_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15648 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_R642S_gH626-644 _Sample.Sf_category sample _Sample.Sf_framecode R642S_gH626-644 _Sample.Entry_ID 15648 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 TFE '[U-99% 2H]' . . . . . . 80 . . v/v . . . . 15648 1 2 H2O 'natural abundance' . . . . . . 20 . . v/v . . . . 15648 1 3 'R642S gH626-644' 'natural abundance' . . 1 $HSV-1_gH_protein_R642S_gH626-644_fusion_peptide . . 2 . . mM . . . . 15648 1 stop_ save_ ####################### # Sample conditions # ####################### save_R642S_gH626-644_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode R642S_gH626-644_conditions _Sample_condition_list.Entry_ID 15648 _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 pressure 1 . atm 15648 1 temperature 300 . K 15648 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15648 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15648 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15648 1 'structure solution' 15648 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15648 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15648 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15648 2 'structure solution' 15648 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 15648 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15648 _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 Varian INOVA . 500 . . . 15648 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 15648 _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 $R642S_gH626-644 isotropic . . 1 $R642S_gH626-644_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15648 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $R642S_gH626-644 isotropic . . 1 $R642S_gH626-644_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15648 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $R642S_gH626-644 isotropic . . 1 $R642S_gH626-644_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15648 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_R642S_gH626-644_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode R642S_gH626-644_shift_reference_1 _Chem_shift_reference.Entry_ID 15648 _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 TFE 'methylene protons' . . . . ppm 3.88 internal direct 1 . . . . . . . . . 15648 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_R642S_gH626-644_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode R642S_gH626-644_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15648 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $R642S_gH626-644_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $R642S_gH626-644_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' . . . 15648 1 2 '2D DQF-COSY' . . . 15648 1 3 '2D 1H-1H NOESY' . . . 15648 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 $XEASY . . 15648 1 2 $CYANA . . 15648 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 4.000 0.004 . . . . . . 1 G HA1 . 15648 1 2 . 1 1 1 1 GLY HA3 H 1 3.863 0.005 . 2 . . . . 1 G HA2 . 15648 1 3 . 1 1 2 2 LEU H H 1 8.543 0.002 . 1 . . . . 2 L HN . 15648 1 4 . 1 1 2 2 LEU HA H 1 4.207 0.004 . 1 . . . . 2 L HA . 15648 1 5 . 1 1 2 2 LEU HB2 H 1 1.717 0.000 . 2 . . . . 2 L QB . 15648 1 6 . 1 1 2 2 LEU HB3 H 1 1.717 0.000 . 2 . . . . 2 L QB . 15648 1 7 . 1 1 2 2 LEU HD11 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 8 . 1 1 2 2 LEU HD12 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 9 . 1 1 2 2 LEU HD13 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 10 . 1 1 2 2 LEU HD21 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 11 . 1 1 2 2 LEU HD22 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 12 . 1 1 2 2 LEU HD23 H 1 0.968 0.000 . . . . . . 2 L QQD . 15648 1 13 . 1 1 2 2 LEU HG H 1 1.663 0.006 . 1 . . . . 2 L HG . 15648 1 14 . 1 1 3 3 ALA H H 1 8.284 0.002 . 1 . . . . 3 A HN . 15648 1 15 . 1 1 3 3 ALA HA H 1 4.154 0.000 . 1 . . . . 3 A HA . 15648 1 16 . 1 1 3 3 ALA HB1 H 1 1.478 0.000 . . . . . . 3 A QB . 15648 1 17 . 1 1 3 3 ALA HB2 H 1 1.478 0.000 . . . . . . 3 A QB . 15648 1 18 . 1 1 3 3 ALA HB3 H 1 1.478 0.000 . . . . . . 3 A QB . 15648 1 19 . 1 1 4 4 SER H H 1 8.226 0.004 . 1 . . . . 4 S HN . 15648 1 20 . 1 1 4 4 SER HA H 1 4.200 0.003 . 1 . . . . 4 S HA . 15648 1 21 . 1 1 4 4 SER HB2 H 1 4.049 0.000 . 2 . . . . 4 S HB2 . 15648 1 22 . 1 1 4 4 SER HB3 H 1 3.966 0.002 . 2 . . . . 4 S HB3 . 15648 1 23 . 1 1 5 5 THR H H 1 7.840 0.002 . 1 . . . . 5 T HN . 15648 1 24 . 1 1 5 5 THR HA H 1 4.036 0.003 . 1 . . . . 5 T HA . 15648 1 25 . 1 1 5 5 THR HB H 1 4.342 0.003 . 1 . . . . 5 T HB . 15648 1 26 . 1 1 5 5 THR HG21 H 1 1.211 0.000 . . . . . . 5 T QG2 . 15648 1 27 . 1 1 5 5 THR HG22 H 1 1.211 0.000 . . . . . . 5 T QG2 . 15648 1 28 . 1 1 5 5 THR HG23 H 1 1.211 0.000 . . . . . . 5 T QG2 . 15648 1 29 . 1 1 6 6 LEU H H 1 8.492 0.002 . 1 . . . . 6 L HN . 15648 1 30 . 1 1 6 6 LEU HA H 1 4.293 0.000 . 1 . . . . 6 L HA . 15648 1 31 . 1 1 6 6 LEU HB2 H 1 1.866 0.000 . 2 . . . . 6 L QB . 15648 1 32 . 1 1 6 6 LEU HB3 H 1 1.866 0.000 . 2 . . . . 6 L QB . 15648 1 33 . 1 1 6 6 LEU HD11 H 1 0.951 0.000 . . . . . . 6 L QD1 . 15648 1 34 . 1 1 6 6 LEU HD12 H 1 0.951 0.000 . . . . . . 6 L QD1 . 15648 1 35 . 1 1 6 6 LEU HD13 H 1 0.951 0.000 . . . . . . 6 L QD1 . 15648 1 36 . 1 1 6 6 LEU HD21 H 1 0.893 0.000 . . . . . . 6 L QD2 . 15648 1 37 . 1 1 6 6 LEU HD22 H 1 0.893 0.000 . . . . . . 6 L QD2 . 15648 1 38 . 1 1 6 6 LEU HD23 H 1 0.893 0.000 . . . . . . 6 L QD2 . 15648 1 39 . 1 1 6 6 LEU HG H 1 1.701 0.000 . 1 . . . . 6 L HG . 15648 1 40 . 1 1 7 7 THR H H 1 8.035 0.001 . 1 . . . . 7 T HN . 15648 1 41 . 1 1 7 7 THR HA H 1 4.091 0.003 . 1 . . . . 7 T HA . 15648 1 42 . 1 1 7 7 THR HB H 1 4.322 0.003 . 1 . . . . 7 T HB . 15648 1 43 . 1 1 7 7 THR HG21 H 1 1.318 0.000 . . . . . . 7 T QG2 . 15648 1 44 . 1 1 7 7 THR HG22 H 1 1.318 0.000 . . . . . . 7 T QG2 . 15648 1 45 . 1 1 7 7 THR HG23 H 1 1.318 0.000 . . . . . . 7 T QG2 . 15648 1 46 . 1 1 8 8 ARG H H 1 7.921 0.001 . 1 . . . . 8 R HN . 15648 1 47 . 1 1 8 8 ARG HA H 1 4.105 0.003 . 1 . . . . 8 R HA . 15648 1 48 . 1 1 8 8 ARG HB2 H 1 2.034 0.006 . 2 . . . . 8 R QB . 15648 1 49 . 1 1 8 8 ARG HB3 H 1 2.034 0.006 . 2 . . . . 8 R QB . 15648 1 50 . 1 1 8 8 ARG HD2 H 1 3.205 0.023 . 2 . . . . 8 R QD . 15648 1 51 . 1 1 8 8 ARG HD3 H 1 3.205 0.023 . 2 . . . . 8 R QD . 15648 1 52 . 1 1 8 8 ARG HE H 1 6.958 0.005 . 1 . . . . 8 R HE . 15648 1 53 . 1 1 8 8 ARG HG2 H 1 1.802 0.005 . 2 . . . . 8 R HG2 . 15648 1 54 . 1 1 8 8 ARG HG3 H 1 1.603 0.004 . 2 . . . . 8 R HG3 . 15648 1 55 . 1 1 9 9 TRP H H 1 8.421 0.004 . 1 . . . . 9 W HN . 15648 1 56 . 1 1 9 9 TRP HA H 1 4.511 0.005 . 1 . . . . 9 W HA . 15648 1 57 . 1 1 9 9 TRP HB2 H 1 3.565 0.006 . 2 . . . . 9 W HB2 . 15648 1 58 . 1 1 9 9 TRP HB3 H 1 3.420 0.005 . 2 . . . . 9 W HB3 . 15648 1 59 . 1 1 9 9 TRP HD1 H 1 7.181 0.007 . 1 . . . . 9 W HD1 . 15648 1 60 . 1 1 9 9 TRP HE1 H 1 9.540 0.003 . 1 . . . . 9 W HE1 . 15648 1 61 . 1 1 9 9 TRP HE3 H 1 7.630 0.001 . 1 . . . . 9 W HE3 . 15648 1 62 . 1 1 9 9 TRP HH2 H 1 7.203 0.002 . 1 . . . . 9 W HH2 . 15648 1 63 . 1 1 9 9 TRP HZ2 H 1 7.431 0.005 . 1 . . . . 9 W HZ2 . 15648 1 64 . 1 1 9 9 TRP HZ3 H 1 7.060 0.002 . 1 . . . . 9 W HZ3 . 15648 1 65 . 1 1 10 10 ALA H H 1 8.834 0.002 . 1 . . . . 10 A HN . 15648 1 66 . 1 1 10 10 ALA HA H 1 3.937 0.008 . 1 . . . . 10 A HA . 15648 1 67 . 1 1 10 10 ALA HB1 H 1 1.535 0.003 . . . . . . 10 A QB . 15648 1 68 . 1 1 10 10 ALA HB2 H 1 1.535 0.003 . . . . . . 10 A QB . 15648 1 69 . 1 1 10 10 ALA HB3 H 1 1.535 0.003 . . . . . . 10 A QB . 15648 1 70 . 1 1 11 11 HIS H H 1 7.981 0.002 . 1 . . . . 11 H HN . 15648 1 71 . 1 1 11 11 HIS HA H 1 4.331 0.000 . 1 . . . . 11 H HA . 15648 1 72 . 1 1 11 11 HIS HB2 H 1 3.315 0.003 . 2 . . . . 11 H QB . 15648 1 73 . 1 1 11 11 HIS HB3 H 1 3.315 0.003 . 2 . . . . 11 H QB . 15648 1 74 . 1 1 11 11 HIS HD1 H 1 8.403 0.000 . 1 . . . . 11 H HD1 . 15648 1 75 . 1 1 11 11 HIS HD2 H 1 7.222 0.004 . 1 . . . . 11 H HD2 . 15648 1 76 . 1 1 11 11 HIS HE1 H 1 8.105 0.512 . 1 . . . . 11 H HE1 . 15648 1 77 . 1 1 12 12 TYR H H 1 8.380 0.002 . 1 . . . . 12 Y HN . 15648 1 78 . 1 1 12 12 TYR HA H 1 4.305 0.004 . 1 . . . . 12 Y HA . 15648 1 79 . 1 1 12 12 TYR HB2 H 1 3.109 0.005 . 2 . . . . 12 Y QB . 15648 1 80 . 1 1 12 12 TYR HB3 H 1 3.109 0.005 . 2 . . . . 12 Y QB . 15648 1 81 . 1 1 12 12 TYR HD1 H 1 7.036 0.008 . 3 . . . . 12 Y QD . 15648 1 82 . 1 1 12 12 TYR HD2 H 1 7.036 0.008 . 3 . . . . 12 Y QD . 15648 1 83 . 1 1 12 12 TYR HE1 H 1 6.776 0.004 . 3 . . . . 12 Y QE . 15648 1 84 . 1 1 12 12 TYR HE2 H 1 6.776 0.004 . 3 . . . . 12 Y QE . 15648 1 85 . 1 1 13 13 ASN H H 1 8.137 0.001 . 1 . . . . 13 N HN . 15648 1 86 . 1 1 13 13 ASN HA H 1 4.204 0.003 . 1 . . . . 13 N HA . 15648 1 87 . 1 1 13 13 ASN HB2 H 1 2.377 0.006 . 2 . . . . 13 N QB . 15648 1 88 . 1 1 13 13 ASN HB3 H 1 2.377 0.006 . 2 . . . . 13 N QB . 15648 1 89 . 1 1 13 13 ASN HD21 H 1 6.627 0.004 . 2 . . . . 13 N HD21 . 15648 1 90 . 1 1 13 13 ASN HD22 H 1 5.348 0.000 . 2 . . . . 13 N HD22 . 15648 1 91 . 1 1 14 14 ALA H H 1 7.792 0.002 . 1 . . . . 14 A HN . 15648 1 92 . 1 1 14 14 ALA HA H 1 4.046 0.000 . 1 . . . . 14 A HA . 15648 1 93 . 1 1 14 14 ALA HB1 H 1 1.446 0.000 . . . . . . 14 A QB . 15648 1 94 . 1 1 14 14 ALA HB2 H 1 1.446 0.000 . . . . . . 14 A QB . 15648 1 95 . 1 1 14 14 ALA HB3 H 1 1.446 0.000 . . . . . . 14 A QB . 15648 1 96 . 1 1 15 15 LEU H H 1 7.701 0.004 . 1 . . . . 15 L HN . 15648 1 97 . 1 1 15 15 LEU HA H 1 4.134 0.002 . 1 . . . . 15 L HA . 15648 1 98 . 1 1 15 15 LEU HB2 H 1 1.783 0.005 . 2 . . . . 15 L QB . 15648 1 99 . 1 1 15 15 LEU HB3 H 1 1.783 0.005 . 2 . . . . 15 L QB . 15648 1 100 . 1 1 15 15 LEU HD11 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 101 . 1 1 15 15 LEU HD12 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 102 . 1 1 15 15 LEU HD13 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 103 . 1 1 15 15 LEU HD21 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 104 . 1 1 15 15 LEU HD22 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 105 . 1 1 15 15 LEU HD23 H 1 0.886 0.000 . . . . . . 15 L QQD . 15648 1 106 . 1 1 15 15 LEU HG H 1 1.674 0.004 . 1 . . . . 15 L HG . 15648 1 107 . 1 1 16 16 ILE H H 1 7.697 0.006 . 1 . . . . 16 I HN . 15648 1 108 . 1 1 16 16 ILE HA H 1 3.997 0.000 . 1 . . . . 16 I HA . 15648 1 109 . 1 1 16 16 ILE HB H 1 1.861 0.003 . 1 . . . . 16 I HB . 15648 1 110 . 1 1 16 16 ILE HD11 H 1 0.742 0.000 . . . . . . 16 I QD1 . 15648 1 111 . 1 1 16 16 ILE HD12 H 1 0.742 0.000 . . . . . . 16 I QD1 . 15648 1 112 . 1 1 16 16 ILE HD13 H 1 0.742 0.000 . . . . . . 16 I QD1 . 15648 1 113 . 1 1 16 16 ILE HG12 H 1 1.340 0.000 . 2 . . . . 16 I HG12 . 15648 1 114 . 1 1 16 16 ILE HG13 H 1 1.177 0.016 . 2 . . . . 16 I HG13 . 15648 1 115 . 1 1 16 16 ILE HG21 H 1 0.811 0.000 . . . . . . 16 I QG2 . 15648 1 116 . 1 1 16 16 ILE HG22 H 1 0.811 0.000 . . . . . . 16 I QG2 . 15648 1 117 . 1 1 16 16 ILE HG23 H 1 0.811 0.000 . . . . . . 16 I QG2 . 15648 1 118 . 1 1 17 17 SER H H 1 7.634 0.000 . 1 . . . . 17 S HN . 15648 1 119 . 1 1 17 17 SER HA H 1 4.351 0.004 . 1 . . . . 17 S HA . 15648 1 120 . 1 1 17 17 SER HB2 H 1 3.949 0.005 . 2 . . . . 17 S QB . 15648 1 121 . 1 1 17 17 SER HB3 H 1 3.949 0.005 . 2 . . . . 17 S QB . 15648 1 122 . 1 1 18 18 ALA H H 1 7.573 0.002 . 1 . . . . 18 A HN . 15648 1 123 . 1 1 18 18 ALA HA H 1 4.273 0.003 . 1 . . . . 18 A HA . 15648 1 124 . 1 1 18 18 ALA HB1 H 1 1.328 0.003 . . . . . . 18 A QB . 15648 1 125 . 1 1 18 18 ALA HB2 H 1 1.328 0.003 . . . . . . 18 A QB . 15648 1 126 . 1 1 18 18 ALA HB3 H 1 1.328 0.003 . . . . . . 18 A QB . 15648 1 127 . 1 1 19 19 PHE H H 1 7.601 0.005 . 1 . . . . 19 F HN . 15648 1 128 . 1 1 19 19 PHE HA H 1 4.651 0.007 . 1 . . . . 19 F HA . 15648 1 129 . 1 1 19 19 PHE HB2 H 1 3.220 0.008 . 2 . . . . 19 F HB2 . 15648 1 130 . 1 1 19 19 PHE HB3 H 1 3.086 0.001 . 2 . . . . 19 F HB3 . 15648 1 131 . 1 1 19 19 PHE HD1 H 1 7.277 0.003 . 3 . . . . 19 F QD . 15648 1 132 . 1 1 19 19 PHE HD2 H 1 7.277 0.003 . 3 . . . . 19 F QD . 15648 1 133 . 1 1 19 19 PHE HE1 H 1 7.225 0.004 . 3 . . . . 19 F QE . 15648 1 134 . 1 1 19 19 PHE HE2 H 1 7.225 0.004 . 3 . . . . 19 F QE . 15648 1 135 . 1 1 19 19 PHE HZ H 1 7.225 0.002 . 1 . . . . 19 F HZ . 15648 1 stop_ save_