data_7065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7065 _Entry.Title ; Solution conformation of gaegurin4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-04-10 _Entry.Accession_date 2006-04-12 _Entry.Last_release_date 2006-04-12 _Entry.Original_release_date 2006-04-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 S.-W. Chi . . . . 7065 2 K.-H. Han . . . . 7065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 273 7065 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-09-24 . original BMRB . 7065 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2G9L 'BMRB Entry Tracking System' 7065 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7065 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17141187 _Citation.Full_citation . _Citation.Title ; Solution structure and membrane interaction mode of an antimicrobial peptide gaegurin 4 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 352 _Citation.Journal_issue 3 _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 592 _Citation.Page_last 597 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S.-W. Chi . . . . 7065 1 2 J.-S. Kim . . . . 7065 1 3 D.-H. Kim . . . . 7065 1 4 S.-H. Lee . . . . 7065 1 5 Y.-H. Park . . . . 7065 1 6 K.-H. Han . . . . 7065 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphipathic helix' 7065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ggn4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ggn4 _Assembly.Entry_ID 7065 _Assembly.ID 1 _Assembly.Name Gaegurin-4 _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 7065 1 stop_ 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 Gaegurin-4 1 $ggn4 . . . native . . . . . 7065 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 7065 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2G9L . . . . . . 7065 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Gaegurin-4 system 7065 1 ggn4 abbreviation 7065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ggn4 _Entity.Sf_category entity _Entity.Sf_framecode ggn4 _Entity.Entry_ID 7065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'gaegurin 4' _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 ; GILDTLKQFAKGVGKDLVKG AAQGVLSTVSCKLAKTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'gaegurin 4' common 7065 1 ggn4 abbreviation 7065 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 7065 1 2 . ILE . 7065 1 3 . LEU . 7065 1 4 . ASP . 7065 1 5 . THR . 7065 1 6 . LEU . 7065 1 7 . LYS . 7065 1 8 . GLN . 7065 1 9 . PHE . 7065 1 10 . ALA . 7065 1 11 . LYS . 7065 1 12 . GLY . 7065 1 13 . VAL . 7065 1 14 . GLY . 7065 1 15 . LYS . 7065 1 16 . ASP . 7065 1 17 . LEU . 7065 1 18 . VAL . 7065 1 19 . LYS . 7065 1 20 . GLY . 7065 1 21 . ALA . 7065 1 22 . ALA . 7065 1 23 . GLN . 7065 1 24 . GLY . 7065 1 25 . VAL . 7065 1 26 . LEU . 7065 1 27 . SER . 7065 1 28 . THR . 7065 1 29 . VAL . 7065 1 30 . SER . 7065 1 31 . CYS . 7065 1 32 . LYS . 7065 1 33 . LEU . 7065 1 34 . ALA . 7065 1 35 . LYS . 7065 1 36 . THR . 7065 1 37 . CYS . 7065 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 7065 1 . ILE 2 2 7065 1 . LEU 3 3 7065 1 . ASP 4 4 7065 1 . THR 5 5 7065 1 . LEU 6 6 7065 1 . LYS 7 7 7065 1 . GLN 8 8 7065 1 . PHE 9 9 7065 1 . ALA 10 10 7065 1 . LYS 11 11 7065 1 . GLY 12 12 7065 1 . VAL 13 13 7065 1 . GLY 14 14 7065 1 . LYS 15 15 7065 1 . ASP 16 16 7065 1 . LEU 17 17 7065 1 . VAL 18 18 7065 1 . LYS 19 19 7065 1 . GLY 20 20 7065 1 . ALA 21 21 7065 1 . ALA 22 22 7065 1 . GLN 23 23 7065 1 . GLY 24 24 7065 1 . VAL 25 25 7065 1 . LEU 26 26 7065 1 . SER 27 27 7065 1 . THR 28 28 7065 1 . VAL 29 29 7065 1 . SER 30 30 7065 1 . CYS 31 31 7065 1 . LYS 32 32 7065 1 . LEU 33 33 7065 1 . ALA 34 34 7065 1 . LYS 35 35 7065 1 . THR 36 36 7065 1 . CYS 37 37 7065 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 7065 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ggn4 . 8410 . . 'Rana rugosa' 'Rana rugosa' . . Eukaryota Metazoa Rana rugosa . . . . . . . . . . . . . 7065 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 7065 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ggn4 . 'chemical synthesis' . . . . . . . . . . . . . . . . 7065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7065 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'gaegurin 4' . . . 1 $ggn4 . . . . 2 mM . . . . 7065 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 7065 _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 4 0.1 n/a 7065 1 pressure 1 . atm 7065 1 temperature 298 0.1 K 7065 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 7065 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1B _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7065 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 7065 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version 98.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7065 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 7065 _Software.ID 3 _Software.Type . _Software.Name DISCOVER _Software.Version 2.98 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7065 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 7065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7065 _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 NMR_spectrometer Varian INOVA . 600 . . . 7065 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 7065 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7065 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7065 1 3 '2D DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7065 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 7065 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 7065 1 H 2 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.153506088 . . . . . 7065 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7065 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $sample_1 . 7065 1 2 '2D TOCSY' 1 $sample_1 . 7065 1 3 '2D DQF-COSY' 1 $sample_1 . 7065 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.Ambiguity_set_ID _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 4.010 0.01 . 1 . . . . . . . . . 7065 1 2 . 1 1 1 1 GLY HA3 H 1 3.870 0.01 . 2 . . . . . . . . . 7065 1 3 . 1 1 2 2 ILE H H 1 9.000 0.01 . 1 . . . . . . . . . 7065 1 4 . 1 1 2 2 ILE HA H 1 4.080 0.01 . 1 . . . . . . . . . 7065 1 5 . 1 1 2 2 ILE HB H 1 1.870 0.01 . 1 . . . . . . . . . 7065 1 6 . 1 1 2 2 ILE HG12 H 1 1.290 0.01 . 2 . . . . . . . . . 7065 1 7 . 1 1 2 2 ILE HG13 H 1 1.530 0.01 . 2 . . . . . . . . . 7065 1 8 . 1 1 2 2 ILE HD11 H 1 0.860 0.01 . 1 . . . . . . . . . 7065 1 9 . 1 1 2 2 ILE HD12 H 1 0.860 0.01 . 1 . . . . . . . . . 7065 1 10 . 1 1 2 2 ILE HD13 H 1 0.860 0.01 . 1 . . . . . . . . . 7065 1 11 . 1 1 3 3 LEU H H 1 8.580 0.01 . 1 . . . . . . . . . 7065 1 12 . 1 1 3 3 LEU HA H 1 4.140 0.01 . 1 . . . . . . . . . 7065 1 13 . 1 1 3 3 LEU HB2 H 1 1.800 0.01 . 2 . . . . . . . . . 7065 1 14 . 1 1 3 3 LEU HB3 H 1 1.540 0.01 . 2 . . . . . . . . . 7065 1 15 . 1 1 3 3 LEU HG H 1 1.540 0.01 . 1 . . . . . . . . . 7065 1 16 . 1 1 3 3 LEU HD11 H 1 0.960 0.01 . 1 . . . . . . . . . 7065 1 17 . 1 1 3 3 LEU HD12 H 1 0.960 0.01 . 1 . . . . . . . . . 7065 1 18 . 1 1 3 3 LEU HD13 H 1 0.960 0.01 . 1 . . . . . . . . . 7065 1 19 . 1 1 3 3 LEU HD21 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 20 . 1 1 3 3 LEU HD22 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 21 . 1 1 3 3 LEU HD23 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 22 . 1 1 4 4 ASP H H 1 7.950 0.01 . 1 . . . . . . . . . 7065 1 23 . 1 1 4 4 ASP HA H 1 4.440 0.01 . 1 . . . . . . . . . 7065 1 24 . 1 1 4 4 ASP HB2 H 1 2.950 0.01 . 2 . . . . . . . . . 7065 1 25 . 1 1 4 4 ASP HB3 H 1 2.830 0.01 . 2 . . . . . . . . . 7065 1 26 . 1 1 5 5 THR H H 1 8.000 0.01 . 1 . . . . . . . . . 7065 1 27 . 1 1 5 5 THR HA H 1 4.260 0.01 . 1 . . . . . . . . . 7065 1 28 . 1 1 5 5 THR HB H 1 3.920 0.01 . 1 . . . . . . . . . 7065 1 29 . 1 1 5 5 THR HG21 H 1 1.190 0.01 . 1 . . . . . . . . . 7065 1 30 . 1 1 5 5 THR HG22 H 1 1.190 0.01 . 1 . . . . . . . . . 7065 1 31 . 1 1 5 5 THR HG23 H 1 1.190 0.01 . 1 . . . . . . . . . 7065 1 32 . 1 1 6 6 LEU H H 1 8.330 0.01 . 1 . . . . . . . . . 7065 1 33 . 1 1 6 6 LEU HA H 1 4.120 0.01 . 1 . . . . . . . . . 7065 1 34 . 1 1 6 6 LEU HB2 H 1 1.920 0.01 . 2 . . . . . . . . . 7065 1 35 . 1 1 6 6 LEU HB3 H 1 1.500 0.01 . 2 . . . . . . . . . 7065 1 36 . 1 1 6 6 LEU HG H 1 1.840 0.01 . 1 . . . . . . . . . 7065 1 37 . 1 1 6 6 LEU HD11 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 38 . 1 1 6 6 LEU HD12 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 39 . 1 1 6 6 LEU HD13 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 40 . 1 1 6 6 LEU HD21 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 41 . 1 1 6 6 LEU HD22 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 42 . 1 1 6 6 LEU HD23 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 43 . 1 1 7 7 LYS H H 1 8.170 0.01 . 1 . . . . . . . . . 7065 1 44 . 1 1 7 7 LYS HA H 1 4.020 0.01 . 1 . . . . . . . . . 7065 1 45 . 1 1 7 7 LYS HB2 H 1 2.020 0.01 . 2 . . . . . . . . . 7065 1 46 . 1 1 7 7 LYS HB3 H 1 1.090 0.01 . 2 . . . . . . . . . 7065 1 47 . 1 1 7 7 LYS HG2 H 1 1.490 0.01 . 1 . . . . . . . . . 7065 1 48 . 1 1 7 7 LYS HG3 H 1 1.490 0.01 . 1 . . . . . . . . . 7065 1 49 . 1 1 7 7 LYS HD2 H 1 1.680 0.01 . 1 . . . . . . . . . 7065 1 50 . 1 1 7 7 LYS HD3 H 1 1.680 0.01 . 1 . . . . . . . . . 7065 1 51 . 1 1 7 7 LYS HE2 H 1 2.910 0.01 . 1 . . . . . . . . . 7065 1 52 . 1 1 7 7 LYS HE3 H 1 2.910 0.01 . 1 . . . . . . . . . 7065 1 53 . 1 1 7 7 LYS HZ1 H 1 7.810 0.01 . 1 . . . . . . . . . 7065 1 54 . 1 1 7 7 LYS HZ2 H 1 7.810 0.01 . 1 . . . . . . . . . 7065 1 55 . 1 1 7 7 LYS HZ3 H 1 7.810 0.01 . 1 . . . . . . . . . 7065 1 56 . 1 1 8 8 GLN H H 1 8.140 0.01 . 1 . . . . . . . . . 7065 1 57 . 1 1 8 8 GLN HA H 1 4.040 0.01 . 1 . . . . . . . . . 7065 1 58 . 1 1 8 8 GLN HB2 H 1 2.220 0.01 . 2 . . . . . . . . . 7065 1 59 . 1 1 8 8 GLN HB3 H 1 2.140 0.01 . 2 . . . . . . . . . 7065 1 60 . 1 1 8 8 GLN HG2 H 1 2.420 0.01 . 1 . . . . . . . . . 7065 1 61 . 1 1 8 8 GLN HG3 H 1 2.420 0.01 . 1 . . . . . . . . . 7065 1 62 . 1 1 8 8 GLN HE21 H 1 6.920 0.01 . 2 . . . . . . . . . 7065 1 63 . 1 1 8 8 GLN HE22 H 1 7.570 0.01 . 2 . . . . . . . . . 7065 1 64 . 1 1 9 9 PHE H H 1 8.430 0.01 . 1 . . . . . . . . . 7065 1 65 . 1 1 9 9 PHE HA H 1 4.310 0.01 . 1 . . . . . . . . . 7065 1 66 . 1 1 9 9 PHE HB2 H 1 3.230 0.01 . 1 . . . . . . . . . 7065 1 67 . 1 1 9 9 PHE HB3 H 1 3.230 0.01 . 1 . . . . . . . . . 7065 1 68 . 1 1 9 9 PHE HE1 H 1 7.220 0.01 . 1 . . . . . . . . . 7065 1 69 . 1 1 9 9 PHE HE2 H 1 7.220 0.01 . 1 . . . . . . . . . 7065 1 70 . 1 1 10 10 ALA H H 1 8.420 0.01 . 1 . . . . . . . . . 7065 1 71 . 1 1 10 10 ALA HA H 1 3.940 0.01 . 1 . . . . . . . . . 7065 1 72 . 1 1 10 10 ALA HB1 H 1 1.540 0.01 . 1 . . . . . . . . . 7065 1 73 . 1 1 10 10 ALA HB2 H 1 1.540 0.01 . 1 . . . . . . . . . 7065 1 74 . 1 1 10 10 ALA HB3 H 1 1.540 0.01 . 1 . . . . . . . . . 7065 1 75 . 1 1 11 11 LYS H H 1 8.090 0.01 . 1 . . . . . . . . . 7065 1 76 . 1 1 11 11 LYS HA H 1 4.070 0.01 . 1 . . . . . . . . . 7065 1 77 . 1 1 11 11 LYS HB2 H 1 1.920 0.01 . 1 . . . . . . . . . 7065 1 78 . 1 1 11 11 LYS HB3 H 1 1.920 0.01 . 1 . . . . . . . . . 7065 1 79 . 1 1 11 11 LYS HG2 H 1 1.440 0.01 . 2 . . . . . . . . . 7065 1 80 . 1 1 11 11 LYS HG3 H 1 1.400 0.01 . 2 . . . . . . . . . 7065 1 81 . 1 1 11 11 LYS HD2 H 1 1.670 0.01 . 1 . . . . . . . . . 7065 1 82 . 1 1 11 11 LYS HD3 H 1 1.670 0.01 . 1 . . . . . . . . . 7065 1 83 . 1 1 11 11 LYS HE2 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 84 . 1 1 11 11 LYS HE3 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 85 . 1 1 11 11 LYS HZ1 H 1 7.850 0.01 . 1 . . . . . . . . . 7065 1 86 . 1 1 11 11 LYS HZ2 H 1 7.850 0.01 . 1 . . . . . . . . . 7065 1 87 . 1 1 11 11 LYS HZ3 H 1 7.850 0.01 . 1 . . . . . . . . . 7065 1 88 . 1 1 12 12 GLY H H 1 8.120 0.01 . 1 . . . . . . . . . 7065 1 89 . 1 1 12 12 GLY HA2 H 1 3.870 0.01 . 2 . . . . . . . . . 7065 1 90 . 1 1 12 12 GLY HA3 H 1 3.790 0.01 . 2 . . . . . . . . . 7065 1 91 . 1 1 13 13 VAL H H 1 8.130 0.01 . 1 . . . . . . . . . 7065 1 92 . 1 1 13 13 VAL HA H 1 3.680 0.01 . 1 . . . . . . . . . 7065 1 93 . 1 1 13 13 VAL HB H 1 1.990 0.01 . 1 . . . . . . . . . 7065 1 94 . 1 1 13 13 VAL HG11 H 1 0.860 0.01 . 2 . . . . . . . . . 7065 1 95 . 1 1 13 13 VAL HG12 H 1 0.860 0.01 . 2 . . . . . . . . . 7065 1 96 . 1 1 13 13 VAL HG13 H 1 0.860 0.01 . 2 . . . . . . . . . 7065 1 97 . 1 1 13 13 VAL HG21 H 1 0.730 0.01 . 2 . . . . . . . . . 7065 1 98 . 1 1 13 13 VAL HG22 H 1 0.730 0.01 . 2 . . . . . . . . . 7065 1 99 . 1 1 13 13 VAL HG23 H 1 0.730 0.01 . 2 . . . . . . . . . 7065 1 100 . 1 1 14 14 GLY H H 1 8.300 0.01 . 1 . . . . . . . . . 7065 1 101 . 1 1 14 14 GLY HA2 H 1 3.830 0.01 . 2 . . . . . . . . . 7065 1 102 . 1 1 14 14 GLY HA3 H 1 3.690 0.01 . 2 . . . . . . . . . 7065 1 103 . 1 1 15 15 LYS H H 1 8.020 0.01 . 1 . . . . . . . . . 7065 1 104 . 1 1 15 15 LYS HA H 1 4.000 0.01 . 1 . . . . . . . . . 7065 1 105 . 1 1 15 15 LYS HB2 H 1 1.900 0.01 . 1 . . . . . . . . . 7065 1 106 . 1 1 15 15 LYS HB3 H 1 1.900 0.01 . 1 . . . . . . . . . 7065 1 107 . 1 1 15 15 LYS HG2 H 1 1.410 0.01 . 1 . . . . . . . . . 7065 1 108 . 1 1 15 15 LYS HG3 H 1 1.410 0.01 . 1 . . . . . . . . . 7065 1 109 . 1 1 15 15 LYS HD2 H 1 1.670 0.01 . 2 . . . . . . . . . 7065 1 110 . 1 1 15 15 LYS HD3 H 1 1.610 0.01 . 2 . . . . . . . . . 7065 1 111 . 1 1 15 15 LYS HE2 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 112 . 1 1 15 15 LYS HE3 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 113 . 1 1 15 15 LYS HZ1 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 114 . 1 1 15 15 LYS HZ2 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 115 . 1 1 15 15 LYS HZ3 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 116 . 1 1 16 16 ASP H H 1 8.170 0.01 . 1 . . . . . . . . . 7065 1 117 . 1 1 16 16 ASP HA H 1 4.400 0.01 . 1 . . . . . . . . . 7065 1 118 . 1 1 16 16 ASP HB2 H 1 3.070 0.01 . 2 . . . . . . . . . 7065 1 119 . 1 1 16 16 ASP HB3 H 1 2.830 0.01 . 2 . . . . . . . . . 7065 1 120 . 1 1 17 17 LEU H H 1 8.350 0.01 . 1 . . . . . . . . . 7065 1 121 . 1 1 17 17 LEU HA H 1 4.140 0.01 . 1 . . . . . . . . . 7065 1 122 . 1 1 17 17 LEU HB2 H 1 1.950 0.01 . 2 . . . . . . . . . 7065 1 123 . 1 1 17 17 LEU HB3 H 1 1.510 0.01 . 2 . . . . . . . . . 7065 1 124 . 1 1 17 17 LEU HG H 1 1.850 0.01 . 1 . . . . . . . . . 7065 1 125 . 1 1 17 17 LEU HD11 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 126 . 1 1 17 17 LEU HD12 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 127 . 1 1 17 17 LEU HD13 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 128 . 1 1 17 17 LEU HD21 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 129 . 1 1 17 17 LEU HD22 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 130 . 1 1 17 17 LEU HD23 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 131 . 1 1 18 18 VAL H H 1 7.970 0.01 . 1 . . . . . . . . . 7065 1 132 . 1 1 18 18 VAL HA H 1 3.720 0.01 . 1 . . . . . . . . . 7065 1 133 . 1 1 18 18 VAL HB H 1 2.170 0.01 . 1 . . . . . . . . . 7065 1 134 . 1 1 18 18 VAL HG11 H 1 1.060 0.01 . 2 . . . . . . . . . 7065 1 135 . 1 1 18 18 VAL HG12 H 1 1.060 0.01 . 2 . . . . . . . . . 7065 1 136 . 1 1 18 18 VAL HG13 H 1 1.060 0.01 . 2 . . . . . . . . . 7065 1 137 . 1 1 18 18 VAL HG21 H 1 0.960 0.01 . 2 . . . . . . . . . 7065 1 138 . 1 1 18 18 VAL HG22 H 1 0.960 0.01 . 2 . . . . . . . . . 7065 1 139 . 1 1 18 18 VAL HG23 H 1 0.960 0.01 . 2 . . . . . . . . . 7065 1 140 . 1 1 19 19 LYS H H 1 8.240 0.01 . 1 . . . . . . . . . 7065 1 141 . 1 1 19 19 LYS HA H 1 4.060 0.01 . 1 . . . . . . . . . 7065 1 142 . 1 1 19 19 LYS HB2 H 1 1.910 0.01 . 1 . . . . . . . . . 7065 1 143 . 1 1 19 19 LYS HB3 H 1 1.910 0.01 . 1 . . . . . . . . . 7065 1 144 . 1 1 19 19 LYS HG2 H 1 1.440 0.01 . 1 . . . . . . . . . 7065 1 145 . 1 1 19 19 LYS HG3 H 1 1.440 0.01 . 1 . . . . . . . . . 7065 1 146 . 1 1 19 19 LYS HD2 H 1 1.670 0.01 . 1 . . . . . . . . . 7065 1 147 . 1 1 19 19 LYS HD3 H 1 1.670 0.01 . 1 . . . . . . . . . 7065 1 148 . 1 1 19 19 LYS HE2 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 149 . 1 1 19 19 LYS HE3 H 1 2.920 0.01 . 1 . . . . . . . . . 7065 1 150 . 1 1 19 19 LYS HZ1 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 151 . 1 1 19 19 LYS HZ2 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 152 . 1 1 19 19 LYS HZ3 H 1 7.830 0.01 . 1 . . . . . . . . . 7065 1 153 . 1 1 20 20 GLY H H 1 8.420 0.01 . 1 . . . . . . . . . 7065 1 154 . 1 1 20 20 GLY HA2 H 1 3.870 0.01 . 1 . . . . . . . . . 7065 1 155 . 1 1 20 20 GLY HA3 H 1 3.870 0.01 . 1 . . . . . . . . . 7065 1 156 . 1 1 21 21 ALA H H 1 8.230 0.01 . 1 . . . . . . . . . 7065 1 157 . 1 1 21 21 ALA HA H 1 4.200 0.01 . 1 . . . . . . . . . 7065 1 158 . 1 1 21 21 ALA HB1 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 159 . 1 1 21 21 ALA HB2 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 160 . 1 1 21 21 ALA HB3 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 161 . 1 1 22 22 ALA H H 1 8.310 0.01 . 1 . . . . . . . . . 7065 1 162 . 1 1 22 22 ALA HA H 1 4.070 0.01 . 1 . . . . . . . . . 7065 1 163 . 1 1 22 22 ALA HB1 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 164 . 1 1 22 22 ALA HB2 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 165 . 1 1 22 22 ALA HB3 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 166 . 1 1 23 23 GLN H H 1 8.340 0.01 . 1 . . . . . . . . . 7065 1 167 . 1 1 23 23 GLN HA H 1 4.030 0.01 . 1 . . . . . . . . . 7065 1 168 . 1 1 23 23 GLN HB2 H 1 2.230 0.01 . 2 . . . . . . . . . 7065 1 169 . 1 1 23 23 GLN HB3 H 1 2.140 0.01 . 2 . . . . . . . . . 7065 1 170 . 1 1 23 23 GLN HG2 H 1 2.460 0.01 . 2 . . . . . . . . . 7065 1 171 . 1 1 23 23 GLN HG3 H 1 2.370 0.01 . 2 . . . . . . . . . 7065 1 172 . 1 1 24 24 GLY H H 1 8.300 0.01 . 1 . . . . . . . . . 7065 1 173 . 1 1 24 24 GLY HA2 H 1 3.940 0.01 . 1 . . . . . . . . . 7065 1 174 . 1 1 24 24 GLY HA3 H 1 3.940 0.01 . 1 . . . . . . . . . 7065 1 175 . 1 1 25 25 VAL H H 1 8.100 0.01 . 1 . . . . . . . . . 7065 1 176 . 1 1 25 25 VAL HA H 1 3.760 0.01 . 1 . . . . . . . . . 7065 1 177 . 1 1 25 25 VAL HB H 1 2.210 0.01 . 1 . . . . . . . . . 7065 1 178 . 1 1 25 25 VAL HG11 H 1 1.070 0.01 . 2 . . . . . . . . . 7065 1 179 . 1 1 25 25 VAL HG12 H 1 1.070 0.01 . 2 . . . . . . . . . 7065 1 180 . 1 1 25 25 VAL HG13 H 1 1.070 0.01 . 2 . . . . . . . . . 7065 1 181 . 1 1 25 25 VAL HG21 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 182 . 1 1 25 25 VAL HG22 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 183 . 1 1 25 25 VAL HG23 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 184 . 1 1 26 26 LEU H H 1 8.250 0.01 . 1 . . . . . . . . . 7065 1 185 . 1 1 26 26 LEU HA H 1 4.060 0.01 . 1 . . . . . . . . . 7065 1 186 . 1 1 26 26 LEU HB2 H 1 1.810 0.01 . 2 . . . . . . . . . 7065 1 187 . 1 1 26 26 LEU HB3 H 1 1.420 0.01 . 2 . . . . . . . . . 7065 1 188 . 1 1 26 26 LEU HG H 1 1.640 0.01 . 1 . . . . . . . . . 7065 1 189 . 1 1 26 26 LEU HD11 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 190 . 1 1 26 26 LEU HD12 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 191 . 1 1 26 26 LEU HD13 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 192 . 1 1 26 26 LEU HD21 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 193 . 1 1 26 26 LEU HD22 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 194 . 1 1 26 26 LEU HD23 H 1 0.890 0.01 . 1 . . . . . . . . . 7065 1 195 . 1 1 27 27 SER H H 1 8.520 0.01 . 1 . . . . . . . . . 7065 1 196 . 1 1 27 27 SER HA H 1 4.170 0.01 . 1 . . . . . . . . . 7065 1 197 . 1 1 27 27 SER HB2 H 1 4.010 0.01 . 2 . . . . . . . . . 7065 1 198 . 1 1 27 27 SER HB3 H 1 3.930 0.01 . 2 . . . . . . . . . 7065 1 199 . 1 1 28 28 THR H H 1 7.850 0.01 . 1 . . . . . . . . . 7065 1 200 . 1 1 28 28 THR HA H 1 4.430 0.01 . 1 . . . . . . . . . 7065 1 201 . 1 1 28 28 THR HB H 1 4.300 0.01 . 1 . . . . . . . . . 7065 1 202 . 1 1 28 28 THR HG21 H 1 1.200 0.01 . 1 . . . . . . . . . 7065 1 203 . 1 1 28 28 THR HG22 H 1 1.200 0.01 . 1 . . . . . . . . . 7065 1 204 . 1 1 28 28 THR HG23 H 1 1.200 0.01 . 1 . . . . . . . . . 7065 1 205 . 1 1 29 29 VAL H H 1 8.290 0.01 . 1 . . . . . . . . . 7065 1 206 . 1 1 29 29 VAL HA H 1 3.580 0.01 . 1 . . . . . . . . . 7065 1 207 . 1 1 29 29 VAL HB H 1 2.170 0.01 . 1 . . . . . . . . . 7065 1 208 . 1 1 29 29 VAL HG11 H 1 1.050 0.01 . 2 . . . . . . . . . 7065 1 209 . 1 1 29 29 VAL HG12 H 1 1.050 0.01 . 2 . . . . . . . . . 7065 1 210 . 1 1 29 29 VAL HG13 H 1 1.050 0.01 . 2 . . . . . . . . . 7065 1 211 . 1 1 29 29 VAL HG21 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 212 . 1 1 29 29 VAL HG22 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 213 . 1 1 29 29 VAL HG23 H 1 0.930 0.01 . 2 . . . . . . . . . 7065 1 214 . 1 1 30 30 SER H H 1 8.090 0.01 . 1 . . . . . . . . . 7065 1 215 . 1 1 30 30 SER HA H 1 4.120 0.01 . 1 . . . . . . . . . 7065 1 216 . 1 1 30 30 SER HB2 H 1 3.990 0.01 . 2 . . . . . . . . . 7065 1 217 . 1 1 30 30 SER HB3 H 1 3.880 0.01 . 2 . . . . . . . . . 7065 1 218 . 1 1 31 31 CYS H H 1 8.860 0.01 . 1 . . . . . . . . . 7065 1 219 . 1 1 31 31 CYS HA H 1 4.570 0.01 . 1 . . . . . . . . . 7065 1 220 . 1 1 31 31 CYS HB2 H 1 3.580 0.01 . 2 . . . . . . . . . 7065 1 221 . 1 1 31 31 CYS HB3 H 1 2.880 0.01 . 2 . . . . . . . . . 7065 1 222 . 1 1 32 32 LYS H H 1 8.430 0.01 . 1 . . . . . . . . . 7065 1 223 . 1 1 32 32 LYS HA H 1 4.200 0.01 . 1 . . . . . . . . . 7065 1 224 . 1 1 32 32 LYS HB2 H 1 2.180 0.01 . 1 . . . . . . . . . 7065 1 225 . 1 1 32 32 LYS HB3 H 1 2.180 0.01 . 1 . . . . . . . . . 7065 1 226 . 1 1 32 32 LYS HG2 H 1 1.700 0.01 . 2 . . . . . . . . . 7065 1 227 . 1 1 32 32 LYS HG3 H 1 1.450 0.01 . 2 . . . . . . . . . 7065 1 228 . 1 1 32 32 LYS HD2 H 1 1.820 0.01 . 2 . . . . . . . . . 7065 1 229 . 1 1 32 32 LYS HD3 H 1 1.520 0.01 . 2 . . . . . . . . . 7065 1 230 . 1 1 32 32 LYS HE2 H 1 2.840 0.01 . 2 . . . . . . . . . 7065 1 231 . 1 1 32 32 LYS HE3 H 1 2.790 0.01 . 2 . . . . . . . . . 7065 1 232 . 1 1 32 32 LYS HZ1 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 233 . 1 1 32 32 LYS HZ2 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 234 . 1 1 32 32 LYS HZ3 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 235 . 1 1 33 33 LEU H H 1 8.170 0.01 . 1 . . . . . . . . . 7065 1 236 . 1 1 33 33 LEU HA H 1 4.100 0.01 . 1 . . . . . . . . . 7065 1 237 . 1 1 33 33 LEU HB2 H 1 1.900 0.01 . 2 . . . . . . . . . 7065 1 238 . 1 1 33 33 LEU HB3 H 1 1.520 0.01 . 2 . . . . . . . . . 7065 1 239 . 1 1 33 33 LEU HG H 1 1.700 0.01 . 1 . . . . . . . . . 7065 1 240 . 1 1 33 33 LEU HD11 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 241 . 1 1 33 33 LEU HD12 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 242 . 1 1 33 33 LEU HD13 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 243 . 1 1 33 33 LEU HD21 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 244 . 1 1 33 33 LEU HD22 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 245 . 1 1 33 33 LEU HD23 H 1 0.880 0.01 . 1 . . . . . . . . . 7065 1 246 . 1 1 34 34 ALA H H 1 7.820 0.01 . 1 . . . . . . . . . 7065 1 247 . 1 1 34 34 ALA HA H 1 4.200 0.01 . 1 . . . . . . . . . 7065 1 248 . 1 1 34 34 ALA HB1 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 249 . 1 1 34 34 ALA HB2 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 250 . 1 1 34 34 ALA HB3 H 1 1.500 0.01 . 1 . . . . . . . . . 7065 1 251 . 1 1 35 35 LYS H H 1 7.770 0.01 . 1 . . . . . . . . . 7065 1 252 . 1 1 35 35 LYS HA H 1 4.060 0.01 . 1 . . . . . . . . . 7065 1 253 . 1 1 35 35 LYS HB2 H 1 2.290 0.01 . 2 . . . . . . . . . 7065 1 254 . 1 1 35 35 LYS HB3 H 1 2.030 0.01 . 2 . . . . . . . . . 7065 1 255 . 1 1 35 35 LYS HG2 H 1 1.450 0.01 . 1 . . . . . . . . . 7065 1 256 . 1 1 35 35 LYS HG3 H 1 1.450 0.01 . 1 . . . . . . . . . 7065 1 257 . 1 1 35 35 LYS HD2 H 1 1.800 0.01 . 2 . . . . . . . . . 7065 1 258 . 1 1 35 35 LYS HD3 H 1 1.680 0.01 . 2 . . . . . . . . . 7065 1 259 . 1 1 35 35 LYS HE2 H 1 3.000 0.01 . 1 . . . . . . . . . 7065 1 260 . 1 1 35 35 LYS HE3 H 1 3.000 0.01 . 1 . . . . . . . . . 7065 1 261 . 1 1 35 35 LYS HZ1 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 262 . 1 1 35 35 LYS HZ2 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 263 . 1 1 35 35 LYS HZ3 H 1 7.940 0.01 . 1 . . . . . . . . . 7065 1 264 . 1 1 36 36 THR H H 1 8.670 0.01 . 1 . . . . . . . . . 7065 1 265 . 1 1 36 36 THR HA H 1 4.440 0.01 . 1 . . . . . . . . . 7065 1 266 . 1 1 36 36 THR HB H 1 4.440 0.01 . 1 . . . . . . . . . 7065 1 267 . 1 1 36 36 THR HG21 H 1 1.090 0.01 . 1 . . . . . . . . . 7065 1 268 . 1 1 36 36 THR HG22 H 1 1.090 0.01 . 1 . . . . . . . . . 7065 1 269 . 1 1 36 36 THR HG23 H 1 1.090 0.01 . 1 . . . . . . . . . 7065 1 270 . 1 1 37 37 CYS H H 1 7.730 0.01 . 1 . . . . . . . . . 7065 1 271 . 1 1 37 37 CYS HA H 1 4.420 0.01 . 1 . . . . . . . . . 7065 1 272 . 1 1 37 37 CYS HB2 H 1 3.880 0.01 . 2 . . . . . . . . . 7065 1 273 . 1 1 37 37 CYS HB3 H 1 2.680 0.01 . 2 . . . . . . . . . 7065 1 stop_ save_