data_16700 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16700 _Entry.Title ; 1H Chemical Shift Assignments for gH626-639 fusion peptide from HSV-1 gH protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-01 _Entry.Accession_date 2010-02-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Luigi Russo . . . 16700 2 Carla Isernia . . . 16700 3 Stefania Galdiero . . . 16700 4 Annarita Falanga . . . 16700 5 Mariateresa Vitiello . . . 16700 6 Luca Raiola . . . 16700 7 Carlo Pedone . . . 16700 8 Massimiliano Galdiero . . . 16700 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Department of Environmental Sciences, II University of Naples, via Vivaldi 43, 81100 Caserta, Italy' . 16700 . . 'Division of Virology - Department of Pathology- University of Cambridge Cambridge, UK' . 16700 . . 'Istituto di Biostrutture e Bioimmagini CNR, Via Mezzocannone 16, 80134, Napoli, Italy' . 16700 . . 'Department of Biological Sciences, Division of Biostructures and CIRPB - University of Naples Federico II' . 16700 1 . 'Department of Experimental Medicine - II University of Naples, Via De Crecchio 7, 80138, Napoli, Italy' . 16700 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16700 coupling_constants 1 16700 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 94 16700 'coupling constants' 10 16700 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 . . 2010-05-25 2010-02-01 update BMRB 'complete entry citation' 16700 1 . . 2010-05-05 2010-02-01 original author 'original release' 16700 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 16700 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20348105 _Citation.Full_citation . _Citation.Title 'The Presence of a Single N-terminal Histidine Residue Enhances the Fusogenic Properties of a Membranotropic Peptide Derived from 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 285 _Citation.Journal_issue 22 _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 17123 _Citation.Page_last 17136 _Citation.Year 2010 _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 . . . 16700 1 2 Annarita Falanga . . . 16700 1 3 Mariateresa Vitiello . . . 16700 1 4 Luca Raiola . . . 16700 1 5 Luigi Russo . . . 16700 1 6 Carlo Pedone . . . 16700 1 7 Carla Isernia . . . 16700 1 8 Massimiliano Galdiero . . . 16700 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Fusion peptide' 16700 1 'HSV-1 glycoprotein H' 16700 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16700 _Assembly.ID 1 _Assembly.Name 'HSV-1 gH protein, gH626-639 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 1560.7 _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, gH626-639 fusion peptide' 1 $HSV-1_gH_protein_gH626-639_fusion_peptide A . no native no no 1 . . 16700 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HSV-1_gH_protein_gH626-639_fusion_peptide _Entity.Sf_category entity _Entity.Sf_framecode HSV-1_gH_protein_gH626-639_fusion_peptide _Entity.Entry_ID 16700 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HSV-1_gH_protein,_gH626-639_fusion_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GLASTLTRWAHYNA _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment gH626-639 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1560.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane fusion peptide' 16700 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 1 626 GLY . 16700 1 2 627 LEU . 16700 1 3 628 ALA . 16700 1 4 629 SER . 16700 1 5 630 THR . 16700 1 6 631 LEU . 16700 1 7 632 THR . 16700 1 8 633 ARG . 16700 1 9 634 TRP . 16700 1 10 635 ALA . 16700 1 11 636 HIS . 16700 1 12 637 TYR . 16700 1 13 638 ASN . 16700 1 14 639 ALA . 16700 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 16700 1 . LEU 2 2 16700 1 . ALA 3 3 16700 1 . SER 4 4 16700 1 . THR 5 5 16700 1 . LEU 6 6 16700 1 . THR 7 7 16700 1 . ARG 8 8 16700 1 . TRP 9 9 16700 1 . ALA 10 10 16700 1 . HIS 11 11 16700 1 . TYR 12 12 16700 1 . ASN 13 13 16700 1 . ALA 14 14 16700 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 16700 _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_gH626-639_fusion_peptide . 10298 virus . 'Human herpesvirus 1' 'Human herpesvirus 1' . . Viruses . Simplexvirus 'Human herpesvirus 1' . . . . . . . . . . . . . . . . . . . . . 16700 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 16700 _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_gH626-639_fusion_peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16700 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_gH626-639 _Sample.Sf_category sample _Sample.Sf_framecode sample_gH626-639 _Sample.Entry_ID 16700 _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 'HSV-1 gH protein, gH626-639 fusion peptide' 'natural abundance' . . 1 $HSV-1_gH_protein_gH626-639_fusion_peptide . . 1 . . mM . . . . 16700 1 2 TFE '[U-99% 2H]' . . . . . . 80 . . '% v/v' . . . . 16700 1 3 H2O 'natural abundance' . . . . . . 20 . . '% v/v' . . . . 16700 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_gH626-639 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_gH626-639 _Sample_condition_list.Entry_ID 16700 _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 16700 1 temperature 300 . K 16700 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16700 _Software.ID 1 _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' . . 16700 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16700 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16700 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16700 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16700 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16700 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16700 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16700 3 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 16700 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _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 16700 _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 Unity . 500 . . . 16700 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 16700 _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 $sample_gH626-639 isotropic . . 1 $sample_condition_gH626-639 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16700 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_gH626-639 isotropic . . 1 $sample_condition_gH626-639 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16700 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_gH626-639 isotropic . . 1 $sample_condition_gH626-639 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16700 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_gH626-639 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_gH626-639 _Chem_shift_reference.Entry_ID 16700 _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 . . . . . . . . . 16700 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_gH626-639 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_chem_shift_gH626-639 _Assigned_chem_shift_list.Entry_ID 16700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_gH626-639 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_gH626-639 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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' . . . 16700 1 2 '2D 1H-1H NOESY' . . . 16700 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 3 $XEASY . . 16700 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 3.99 0.01 . 2 . . . . 626 G HA2 . 16700 1 2 . 1 1 1 1 GLY HA3 H 1 3.83 0.01 . 2 . . . . 626 G HA3 . 16700 1 3 . 1 1 2 2 LEU H H 1 8.47 0.01 . 1 . . . . 627 L H . 16700 1 4 . 1 1 2 2 LEU HA H 1 4.22 0.01 . 1 . . . . 627 L HA . 16700 1 5 . 1 1 2 2 LEU HB2 H 1 1.67 0.01 . 1 . . . . 627 L HB2 . 16700 1 6 . 1 1 2 2 LEU HB3 H 1 1.67 0.01 . 1 . . . . 627 L HB3 . 16700 1 7 . 1 1 2 2 LEU HD11 H 1 0.94 0.01 . 1 . . . . 627 L HD1 . 16700 1 8 . 1 1 2 2 LEU HD12 H 1 0.94 0.01 . 1 . . . . 627 L HD1 . 16700 1 9 . 1 1 2 2 LEU HD13 H 1 0.94 0.01 . 1 . . . . 627 L HD1 . 16700 1 10 . 1 1 2 2 LEU HD21 H 1 0.94 0.01 . 1 . . . . 627 L HD2 . 16700 1 11 . 1 1 2 2 LEU HD22 H 1 0.94 0.01 . 1 . . . . 627 L HD2 . 16700 1 12 . 1 1 2 2 LEU HD23 H 1 0.94 0.01 . 1 . . . . 627 L HD2 . 16700 1 13 . 1 1 2 2 LEU HG H 1 1.67 0.01 . 1 . . . . 627 L HG . 16700 1 14 . 1 1 3 3 ALA H H 1 8.23 0.01 . 1 . . . . 628 A H . 16700 1 15 . 1 1 3 3 ALA HA H 1 4.16 0.01 . 1 . . . . 628 A HA . 16700 1 16 . 1 1 3 3 ALA HB1 H 1 1.47 0.01 . 1 . . . . 628 A HB . 16700 1 17 . 1 1 3 3 ALA HB2 H 1 1.47 0.01 . 1 . . . . 628 A HB . 16700 1 18 . 1 1 3 3 ALA HB3 H 1 1.47 0.01 . 1 . . . . 628 A HB . 16700 1 19 . 1 1 4 4 SER H H 1 8.11 0.01 . 1 . . . . 629 S H . 16700 1 20 . 1 1 4 4 SER HA H 1 4.22 0.01 . 1 . . . . 629 S HA . 16700 1 21 . 1 1 4 4 SER HB2 H 1 4.03 0.01 . 2 . . . . 629 S HB2 . 16700 1 22 . 1 1 4 4 SER HB3 H 1 3.95 0.01 . 2 . . . . 629 S HB3 . 16700 1 23 . 1 1 5 5 THR H H 1 7.83 0.01 . 1 . . . . 630 T H . 16700 1 24 . 1 1 5 5 THR HA H 1 4.06 0.01 . 1 . . . . 630 T HA . 16700 1 25 . 1 1 5 5 THR HB H 1 4.32 0.01 . 1 . . . . 630 T HB . 16700 1 26 . 1 1 5 5 THR HG21 H 1 1.21 0.01 . 1 . . . . 630 T HG2 . 16700 1 27 . 1 1 5 5 THR HG22 H 1 1.21 0.01 . 1 . . . . 630 T HG2 . 16700 1 28 . 1 1 5 5 THR HG23 H 1 1.21 0.01 . 1 . . . . 630 T HG2 . 16700 1 29 . 1 1 6 6 LEU H H 1 8.27 0.01 . 1 . . . . 631 L H . 16700 1 30 . 1 1 6 6 LEU HA H 1 4.27 0.01 . 1 . . . . 631 L HA . 16700 1 31 . 1 1 6 6 LEU HB2 H 1 1.85 0.01 . 1 . . . . 631 L HB2 . 16700 1 32 . 1 1 6 6 LEU HB3 H 1 1.85 0.01 . 1 . . . . 631 L HB3 . 16700 1 33 . 1 1 6 6 LEU HD11 H 1 0.92 0.01 . 2 . . . . 631 L HD1 . 16700 1 34 . 1 1 6 6 LEU HD12 H 1 0.92 0.01 . 2 . . . . 631 L HD1 . 16700 1 35 . 1 1 6 6 LEU HD13 H 1 0.92 0.01 . 2 . . . . 631 L HD1 . 16700 1 36 . 1 1 6 6 LEU HD21 H 1 0.89 0.01 . 2 . . . . 631 L HD2 . 16700 1 37 . 1 1 6 6 LEU HD22 H 1 0.89 0.01 . 2 . . . . 631 L HD2 . 16700 1 38 . 1 1 6 6 LEU HD23 H 1 0.89 0.01 . 2 . . . . 631 L HD2 . 16700 1 39 . 1 1 6 6 LEU HG H 1 1.67 0.01 . 1 . . . . 631 L HG . 16700 1 40 . 1 1 7 7 THR H H 1 7.88 0.01 . 1 . . . . 632 T H . 16700 1 41 . 1 1 7 7 THR HA H 1 4.09 0.01 . 1 . . . . 632 T HA . 16700 1 42 . 1 1 7 7 THR HB H 1 4.30 0.01 . 1 . . . . 632 T HB . 16700 1 43 . 1 1 7 7 THR HG21 H 1 1.30 0.01 . 1 . . . . 632 T HG2 . 16700 1 44 . 1 1 7 7 THR HG22 H 1 1.30 0.01 . 1 . . . . 632 T HG2 . 16700 1 45 . 1 1 7 7 THR HG23 H 1 1.30 0.01 . 1 . . . . 632 T HG2 . 16700 1 46 . 1 1 8 8 ARG H H 1 7.76 0.01 . 1 . . . . 633 R H . 16700 1 47 . 1 1 8 8 ARG HA H 1 4.11 0.01 . 1 . . . . 633 R HA . 16700 1 48 . 1 1 8 8 ARG HB2 H 1 1.95 0.01 . 1 . . . . 633 R HB2 . 16700 1 49 . 1 1 8 8 ARG HB3 H 1 1.95 0.01 . 1 . . . . 633 R HB3 . 16700 1 50 . 1 1 8 8 ARG HD2 H 1 3.14 0.01 . 1 . . . . 633 R HD2 . 16700 1 51 . 1 1 8 8 ARG HD3 H 1 3.14 0.01 . 1 . . . . 633 R HD3 . 16700 1 52 . 1 1 8 8 ARG HE H 1 6.96 0.01 . 1 . . . . 633 R HE . 16700 1 53 . 1 1 8 8 ARG HG2 H 1 1.65 0.01 . 2 . . . . 633 R HG2 . 16700 1 54 . 1 1 8 8 ARG HG3 H 1 1.58 0.01 . 2 . . . . 633 R HG3 . 16700 1 55 . 1 1 9 9 TRP H H 1 8.15 0.01 . 1 . . . . 634 W H . 16700 1 56 . 1 1 9 9 TRP HA H 1 4.48 0.01 . 1 . . . . 634 W HA . 16700 1 57 . 1 1 9 9 TRP HB2 H 1 3.50 0.01 . 2 . . . . 634 W HB2 . 16700 1 58 . 1 1 9 9 TRP HB3 H 1 3.36 0.01 . 2 . . . . 634 W HB3 . 16700 1 59 . 1 1 9 9 TRP HD1 H 1 7.17 0.01 . 1 . . . . 634 W HD1 . 16700 1 60 . 1 1 9 9 TRP HE1 H 1 9.48 0.01 . 1 . . . . 634 W HE1 . 16700 1 61 . 1 1 9 9 TRP HE3 H 1 7.59 0.01 . 1 . . . . 634 W HE3 . 16700 1 62 . 1 1 9 9 TRP HH2 H 1 7.18 0.01 . 1 . . . . 634 W HH2 . 16700 1 63 . 1 1 9 9 TRP HZ2 H 1 7.40 0.01 . 1 . . . . 634 W HZ2 . 16700 1 64 . 1 1 9 9 TRP HZ3 H 1 7.06 0.01 . 1 . . . . 634 W HZ3 . 16700 1 65 . 1 1 10 10 ALA H H 1 8.35 0.01 . 1 . . . . 635 A H . 16700 1 66 . 1 1 10 10 ALA HA H 1 4.03 0.01 . 1 . . . . 635 A HA . 16700 1 67 . 1 1 10 10 ALA HB1 H 1 1.41 0.01 . 1 . . . . 635 A HB . 16700 1 68 . 1 1 10 10 ALA HB2 H 1 1.41 0.01 . 1 . . . . 635 A HB . 16700 1 69 . 1 1 10 10 ALA HB3 H 1 1.41 0.01 . 1 . . . . 635 A HB . 16700 1 70 . 1 1 11 11 HIS H H 1 7.79 0.01 . 1 . . . . 636 H H . 16700 1 71 . 1 1 11 11 HIS HA H 1 4.46 0.01 . 1 . . . . 636 H HA . 16700 1 72 . 1 1 11 11 HIS HB2 H 1 3.27 0.01 . 2 . . . . 636 H HB2 . 16700 1 73 . 1 1 11 11 HIS HB3 H 1 3.16 0.01 . 2 . . . . 636 H HB3 . 16700 1 74 . 1 1 11 11 HIS HD2 H 1 7.09 0.01 . 1 . . . . 636 H HD2 . 16700 1 75 . 1 1 11 11 HIS HE1 H 1 8.38 0.01 . 1 . . . . 636 H HE1 . 16700 1 76 . 1 1 12 12 TYR H H 1 7.86 0.01 . 1 . . . . 637 Y H . 16700 1 77 . 1 1 12 12 TYR HA H 1 4.46 0.01 . 1 . . . . 637 Y HA . 16700 1 78 . 1 1 12 12 TYR HB2 H 1 3.10 0.01 . 2 . . . . 637 Y HB2 . 16700 1 79 . 1 1 12 12 TYR HB3 H 1 2.95 0.01 . 2 . . . . 637 Y HB3 . 16700 1 80 . 1 1 12 12 TYR HD1 H 1 7.14 0.01 . 1 . . . . 637 Y HD1 . 16700 1 81 . 1 1 12 12 TYR HD2 H 1 7.14 0.01 . 1 . . . . 637 Y HD2 . 16700 1 82 . 1 1 12 12 TYR HE1 H 1 6.80 0.01 . 1 . . . . 637 Y HE1 . 16700 1 83 . 1 1 12 12 TYR HE2 H 1 6.80 0.01 . 1 . . . . 637 Y HE2 . 16700 1 84 . 1 1 13 13 ASN H H 1 7.77 0.01 . 1 . . . . 638 N H . 16700 1 85 . 1 1 13 13 ASN HA H 1 4.64 0.01 . 1 . . . . 638 N HA . 16700 1 86 . 1 1 13 13 ASN HB2 H 1 2.57 0.01 . 2 . . . . 638 N HB2 . 16700 1 87 . 1 1 13 13 ASN HB3 H 1 2.31 0.01 . 2 . . . . 638 N HB3 . 16700 1 88 . 1 1 13 13 ASN HD21 H 1 6.83 0.01 . 2 . . . . 638 N HD21 . 16700 1 89 . 1 1 13 13 ASN HD22 H 1 5.95 0.01 . 2 . . . . 638 N HD22 . 16700 1 90 . 1 1 14 14 ALA H H 1 7.59 0.01 . 1 . . . . 639 A H . 16700 1 91 . 1 1 14 14 ALA HA H 1 4.32 0.01 . 1 . . . . 639 A HA . 16700 1 92 . 1 1 14 14 ALA HB1 H 1 1.40 0.01 . 1 . . . . 639 A HB . 16700 1 93 . 1 1 14 14 ALA HB2 H 1 1.40 0.01 . 1 . . . . 639 A HB . 16700 1 94 . 1 1 14 14 ALA HB3 H 1 1.40 0.01 . 1 . . . . 639 A HB . 16700 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_gH626-639 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_gH626-639 _Coupling_constant_list.Entry_ID 16700 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_condition_gH626-639 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '2D DQF-COSY' . . . 16700 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 3 $XEASY . . 16700 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 LEU H H 1 . . 1 1 2 2 LEU HA H 1 . 7.3 . . . . . . 627 LEU H . 627 LEU HA . 16700 1 2 3JHNHA . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA HA H 1 . 5.7 . . . . . . 628 ALA H . 628 ALA HA . 16700 1 3 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 4.0 . . . . . . 629 SER H . 629 SER HA . 16700 1 4 3JHNHA . 1 1 5 5 THR H H 1 . . 1 1 5 5 THR HA H 1 . 6.2 . . . . . . 630 THR H . 630 THR HA . 16700 1 5 3JHNHA . 1 1 6 6 LEU H H 1 . . 1 1 6 6 LEU HA H 1 . 7.3 . . . . . . 631 LEU H . 631 LEU HA . 16700 1 6 3JHNHA . 1 1 7 7 THR H H 1 . . 1 1 7 7 THR HA H 1 . 5.9 . . . . . . 632 THR H . 632 THR HA . 16700 1 7 3JHNHA . 1 1 8 8 ARG H H 1 . . 1 1 8 8 ARG HA H 1 . 5.7 . . . . . . 633 ARG H . 633 ARG HA . 16700 1 8 3JHNHA . 1 1 10 10 ALA H H 1 . . 1 1 10 10 ALA HA H 1 . 7.2 . . . . . . 635 ALA H . 635 ALA HA . 16700 1 9 3JHNHA . 1 1 13 13 ASN H H 1 . . 1 1 13 13 ASN HA H 1 . 7.6 . . . . . . 638 ASN H . 638 ASN HA . 16700 1 10 3JHNHA . 1 1 14 14 ALA H H 1 . . 1 1 14 14 ALA HA H 1 . 7.2 . . . . . . 639 ALA H . 639 ALA HA . 16700 1 stop_ save_