data_7273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7273 _Entry.Title ; Solution structure of Jingzhaotoxin-III, a novel toxin inhibiting both Nav and Kv channels ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-08-24 _Entry.Accession_date 2006-09-07 _Entry.Last_release_date 2006-09-07 _Entry.Original_release_date 2006-09-07 _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 Z. Liao . . . . 7273 2 K. Peng . . . . 7273 3 S. Liang . . . . 7273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 230 7273 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 . 7273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2I1T 'BMRB Entry Tracking System' 7273 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17481690 _Citation.Full_citation . _Citation.Title ; Solution structure of Jingzhaotoxin-III, a peptide toxin inhibiting both Nav1.5 and Kv2.1 channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 50 _Citation.Journal_issue 1 _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 135 _Citation.Page_last 143 _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 Z. Liao . . . . 7273 1 2 K. Peng . . . . 7273 1 3 S. Liang . . . . 7273 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Jingzhaotoxin-III 7273 1 'Kv2.1 channel' 7273 1 'Nav channel' 7273 1 'cardiac myocytes' 7273 1 'solution structure' 7273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Jingzhaotoxin-3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Jingzhaotoxin-3 _Assembly.Entry_ID 7273 _Assembly.ID 1 _Assembly.Name Jingzhaotoxin-3 _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 7273 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 Jingzhaotoxin-3 1 $Jingzhaotoxin-3 . . . native . . . . . 7273 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 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 7273 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 7273 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 7273 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 2I1T . . . . . . 7273 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Jingzhaotoxin-3 abbreviation 7273 1 Jingzhaotoxin-3 system 7273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Jingzhaotoxin-3 _Entity.Sf_category entity _Entity.Sf_framecode Jingzhaotoxin-3 _Entity.Entry_ID 7273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Jingzhaotoxin-3 _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 ; DGECGGFWWKCGRGKPPCCK GYACSKTWGWCAVEAP ; _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 36 _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 Jingzhaotoxin-3 abbreviation 7273 1 Jingzhaotoxin-3 common 7273 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 . ASP . 7273 1 2 . GLY . 7273 1 3 . GLU . 7273 1 4 . CYS . 7273 1 5 . GLY . 7273 1 6 . GLY . 7273 1 7 . PHE . 7273 1 8 . TRP . 7273 1 9 . TRP . 7273 1 10 . LYS . 7273 1 11 . CYS . 7273 1 12 . GLY . 7273 1 13 . ARG . 7273 1 14 . GLY . 7273 1 15 . LYS . 7273 1 16 . PRO . 7273 1 17 . PRO . 7273 1 18 . CYS . 7273 1 19 . CYS . 7273 1 20 . LYS . 7273 1 21 . GLY . 7273 1 22 . TYR . 7273 1 23 . ALA . 7273 1 24 . CYS . 7273 1 25 . SER . 7273 1 26 . LYS . 7273 1 27 . THR . 7273 1 28 . TRP . 7273 1 29 . GLY . 7273 1 30 . TRP . 7273 1 31 . CYS . 7273 1 32 . ALA . 7273 1 33 . VAL . 7273 1 34 . GLU . 7273 1 35 . ALA . 7273 1 36 . PRO . 7273 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 . ASP 1 1 7273 1 . GLY 2 2 7273 1 . GLU 3 3 7273 1 . CYS 4 4 7273 1 . GLY 5 5 7273 1 . GLY 6 6 7273 1 . PHE 7 7 7273 1 . TRP 8 8 7273 1 . TRP 9 9 7273 1 . LYS 10 10 7273 1 . CYS 11 11 7273 1 . GLY 12 12 7273 1 . ARG 13 13 7273 1 . GLY 14 14 7273 1 . LYS 15 15 7273 1 . PRO 16 16 7273 1 . PRO 17 17 7273 1 . CYS 18 18 7273 1 . CYS 19 19 7273 1 . LYS 20 20 7273 1 . GLY 21 21 7273 1 . TYR 22 22 7273 1 . ALA 23 23 7273 1 . CYS 24 24 7273 1 . SER 25 25 7273 1 . LYS 26 26 7273 1 . THR 27 27 7273 1 . TRP 28 28 7273 1 . GLY 29 29 7273 1 . TRP 30 30 7273 1 . CYS 31 31 7273 1 . ALA 32 32 7273 1 . VAL 33 33 7273 1 . GLU 34 34 7273 1 . ALA 35 35 7273 1 . PRO 36 36 7273 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 7273 _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 $Jingzhaotoxin-3 . 278060 . . 'Chilobrachys Chilobrachys jingzhao' 'Chinese spider' . . Eukaryota Metazoa Chilobrachys 'Chilobrachys jingzhao' . . . . . . . . . . . . . 7273 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 7273 _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 $Jingzhaotoxin-3 . 'purified from the natural source' . . . . . . . . . . . . . . . . 7273 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7273 _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 Jingzhaotoxin-3 . . . 1 $Jingzhaotoxin-3 . . 6 . . mM . . . . 7273 1 2 'deuterium sodium acetate buffer' . . . . . . . 20 . . mM . . . . 7273 1 3 NaN3 . . . . . . . 0.002 . . % . . . . 7273 1 4 EDTA . . . . . . . 0.01 . . mM . . . . 7273 1 5 'Sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4' . . . . . . . 0.2 . . mM . . . . 7273 1 6 H2O . . . . . . . 90 . . % . . . . 7273 1 7 D2O . . . . . . . 10 . . % . . . . 7273 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 7273 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 7273 1 pH 4.0 . n/a 7273 1 pressure 1 . atm 7273 1 temperature 303 . K 7273 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 7273 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version 'NIH 2.9.6' _Software.DOI . _Software.Details 'Brunger A. T. etall' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7273 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 7273 _Software.ID 2 _Software.Type . _Software.Name FELIX _Software.Version 98.0 _Software.DOI . _Software.Details 'Biosym Technologies' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7273 2 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 7273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7273 _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 Bruker DRX . 500 . . . 7273 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 7273 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7273 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7273 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7273 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 7273 _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 0.00 internal direct 1.0 internal spherical parallel . . 7273 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 7273 _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 DQF-COSY 1 $sample_1 . 7273 1 2 '2D TOCSY' 1 $sample_1 . 7273 1 3 '2D NOESY' 1 $sample_1 . 7273 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 ASP HA H 1 4.023 0.01 . . . . . . . . . . . 7273 1 2 . 1 1 2 2 GLY H H 1 8.413 0.01 . . . . . . . . . . . 7273 1 3 . 1 1 2 2 GLY HA2 H 1 3.976 0.01 . . . . . . . . . . . 7273 1 4 . 1 1 2 2 GLY HA3 H 1 3.532 0.01 . . . . . . . . . . . 7273 1 5 . 1 1 3 3 GLU H H 1 8.372 0.01 . . . . . . . . . . . 7273 1 6 . 1 1 3 3 GLU HA H 1 4.367 0.01 . . . . . . . . . . . 7273 1 7 . 1 1 3 3 GLU HB2 H 1 2.112 0.01 . . . . . . . . . . . 7273 1 8 . 1 1 3 3 GLU HB3 H 1 2.019 0.01 . . . . . . . . . . . 7273 1 9 . 1 1 3 3 GLU HG2 H 1 2.475 0.01 . . . . . . . . . . . 7273 1 10 . 1 1 3 3 GLU HG3 H 1 2.475 0.01 . . . . . . . . . . . 7273 1 11 . 1 1 4 4 CYS H H 1 7.976 0.01 . . . . . . . . . . . 7273 1 12 . 1 1 4 4 CYS HA H 1 4.923 0.01 . . . . . . . . . . . 7273 1 13 . 1 1 4 4 CYS HB2 H 1 2.995 0.01 . . . . . . . . . . . 7273 1 14 . 1 1 4 4 CYS HB3 H 1 2.904 0.01 . . . . . . . . . . . 7273 1 15 . 1 1 5 5 GLY H H 1 9.175 0.01 . . . . . . . . . . . 7273 1 16 . 1 1 5 5 GLY HA2 H 1 3.910 0.01 . . . . . . . . . . . 7273 1 17 . 1 1 5 5 GLY HA3 H 1 3.502 0.01 . . . . . . . . . . . 7273 1 18 . 1 1 6 6 GLY H H 1 5.407 0.01 . . . . . . . . . . . 7273 1 19 . 1 1 6 6 GLY HA2 H 1 3.480 0.01 . . . . . . . . . . . 7273 1 20 . 1 1 6 6 GLY HA3 H 1 2.901 0.01 . . . . . . . . . . . 7273 1 21 . 1 1 7 7 PHE H H 1 7.701 0.01 . . . . . . . . . . . 7273 1 22 . 1 1 7 7 PHE HA H 1 3.618 0.01 . . . . . . . . . . . 7273 1 23 . 1 1 7 7 PHE HB2 H 1 2.702 0.01 . . . . . . . . . . . 7273 1 24 . 1 1 7 7 PHE HB3 H 1 2.810 0.01 . . . . . . . . . . . 7273 1 25 . 1 1 7 7 PHE HD1 H 1 6.957 0.01 . . . . . . . . . . . 7273 1 26 . 1 1 7 7 PHE HD2 H 1 6.957 0.01 . . . . . . . . . . . 7273 1 27 . 1 1 7 7 PHE HE1 H 1 7.297 0.01 . . . . . . . . . . . 7273 1 28 . 1 1 7 7 PHE HE2 H 1 7.297 0.01 . . . . . . . . . . . 7273 1 29 . 1 1 7 7 PHE HZ H 1 6.570 0.01 . . . . . . . . . . . 7273 1 30 . 1 1 8 8 TRP H H 1 8.853 0.01 . . . . . . . . . . . 7273 1 31 . 1 1 8 8 TRP HA H 1 5.707 0.01 . . . . . . . . . . . 7273 1 32 . 1 1 8 8 TRP HB2 H 1 3.616 0.01 . . . . . . . . . . . 7273 1 33 . 1 1 8 8 TRP HB3 H 1 2.957 0.01 . . . . . . . . . . . 7273 1 34 . 1 1 8 8 TRP HD1 H 1 7.544 0.01 . . . . . . . . . . . 7273 1 35 . 1 1 8 8 TRP HE1 H 1 10.261 0.01 . . . . . . . . . . . 7273 1 36 . 1 1 8 8 TRP HE3 H 1 7.479 0.01 . . . . . . . . . . . 7273 1 37 . 1 1 8 8 TRP HZ2 H 1 7.559 0.01 . . . . . . . . . . . 7273 1 38 . 1 1 8 8 TRP HZ3 H 1 7.200 0.01 . . . . . . . . . . . 7273 1 39 . 1 1 8 8 TRP HH2 H 1 7.312 0.01 . . . . . . . . . . . 7273 1 40 . 1 1 9 9 TRP H H 1 8.602 0.01 . . . . . . . . . . . 7273 1 41 . 1 1 9 9 TRP HA H 1 4.523 0.01 . . . . . . . . . . . 7273 1 42 . 1 1 9 9 TRP HB2 H 1 3.277 0.01 . . . . . . . . . . . 7273 1 43 . 1 1 9 9 TRP HB3 H 1 3.139 0.01 . . . . . . . . . . . 7273 1 44 . 1 1 9 9 TRP HD1 H 1 7.567 0.01 . . . . . . . . . . . 7273 1 45 . 1 1 9 9 TRP HE1 H 1 10.168 0.01 . . . . . . . . . . . 7273 1 46 . 1 1 9 9 TRP HE3 H 1 7.890 0.01 . . . . . . . . . . . 7273 1 47 . 1 1 9 9 TRP HZ2 H 1 7.303 0.01 . . . . . . . . . . . 7273 1 48 . 1 1 9 9 TRP HZ3 H 1 7.235 0.01 . . . . . . . . . . . 7273 1 49 . 1 1 9 9 TRP HH2 H 1 7.113 0.01 . . . . . . . . . . . 7273 1 50 . 1 1 10 10 LYS H H 1 8.380 0.01 . . . . . . . . . . . 7273 1 51 . 1 1 10 10 LYS HA H 1 4.722 0.01 . . . . . . . . . . . 7273 1 52 . 1 1 10 10 LYS HB2 H 1 1.795 0.01 . . . . . . . . . . . 7273 1 53 . 1 1 10 10 LYS HB3 H 1 1.763 0.01 . . . . . . . . . . . 7273 1 54 . 1 1 10 10 LYS HG2 H 1 1.887 0.01 . . . . . . . . . . . 7273 1 55 . 1 1 10 10 LYS HG3 H 1 1.629 0.01 . . . . . . . . . . . 7273 1 56 . 1 1 10 10 LYS HD2 H 1 1.795 0.01 . . . . . . . . . . . 7273 1 57 . 1 1 10 10 LYS HD3 H 1 1.795 0.01 . . . . . . . . . . . 7273 1 58 . 1 1 10 10 LYS HE2 H 1 3.095 0.01 . . . . . . . . . . . 7273 1 59 . 1 1 10 10 LYS HE3 H 1 3.095 0.01 . . . . . . . . . . . 7273 1 60 . 1 1 10 10 LYS HZ1 H 1 7.595 0.01 . . . . . . . . . . . 7273 1 61 . 1 1 10 10 LYS HZ2 H 1 7.595 0.01 . . . . . . . . . . . 7273 1 62 . 1 1 10 10 LYS HZ3 H 1 7.595 0.01 . . . . . . . . . . . 7273 1 63 . 1 1 11 11 CYS H H 1 8.415 0.01 . . . . . . . . . . . 7273 1 64 . 1 1 11 11 CYS HA H 1 4.869 0.01 . . . . . . . . . . . 7273 1 65 . 1 1 11 11 CYS HB2 H 1 3.423 0.01 . . . . . . . . . . . 7273 1 66 . 1 1 11 11 CYS HB3 H 1 3.255 0.01 . . . . . . . . . . . 7273 1 67 . 1 1 12 12 GLY H H 1 8.887 0.01 . . . . . . . . . . . 7273 1 68 . 1 1 12 12 GLY HA2 H 1 4.524 0.01 . . . . . . . . . . . 7273 1 69 . 1 1 12 12 GLY HA3 H 1 3.714 0.01 . . . . . . . . . . . 7273 1 70 . 1 1 13 13 ARG H H 1 8.522 0.01 . . . . . . . . . . . 7273 1 71 . 1 1 13 13 ARG HA H 1 4.106 0.01 . . . . . . . . . . . 7273 1 72 . 1 1 13 13 ARG HB2 H 1 1.712 0.01 . . . . . . . . . . . 7273 1 73 . 1 1 13 13 ARG HB3 H 1 1.712 0.01 . . . . . . . . . . . 7273 1 74 . 1 1 13 13 ARG HG2 H 1 1.808 0.01 . . . . . . . . . . . 7273 1 75 . 1 1 13 13 ARG HG3 H 1 1.613 0.01 . . . . . . . . . . . 7273 1 76 . 1 1 13 13 ARG HD2 H 1 3.230 0.01 . . . . . . . . . . . 7273 1 77 . 1 1 13 13 ARG HD3 H 1 3.230 0.01 . . . . . . . . . . . 7273 1 78 . 1 1 13 13 ARG HE H 1 7.200 0.01 . . . . . . . . . . . 7273 1 79 . 1 1 14 14 GLY H H 1 9.101 0.01 . . . . . . . . . . . 7273 1 80 . 1 1 14 14 GLY HA2 H 1 4.177 0.01 . . . . . . . . . . . 7273 1 81 . 1 1 14 14 GLY HA3 H 1 3.782 0.01 . . . . . . . . . . . 7273 1 82 . 1 1 15 15 LYS H H 1 7.883 0.01 . . . . . . . . . . . 7273 1 83 . 1 1 15 15 LYS HA H 1 4.893 0.01 . . . . . . . . . . . 7273 1 84 . 1 1 15 15 LYS HB2 H 1 1.926 0.01 . . . . . . . . . . . 7273 1 85 . 1 1 15 15 LYS HB3 H 1 1.750 0.01 . . . . . . . . . . . 7273 1 86 . 1 1 15 15 LYS HG2 H 1 1.247 0.01 . . . . . . . . . . . 7273 1 87 . 1 1 15 15 LYS HG3 H 1 1.135 0.01 . . . . . . . . . . . 7273 1 88 . 1 1 15 15 LYS HD2 H 1 1.521 0.01 . . . . . . . . . . . 7273 1 89 . 1 1 15 15 LYS HD3 H 1 1.351 0.01 . . . . . . . . . . . 7273 1 90 . 1 1 15 15 LYS HE2 H 1 2.893 0.01 . . . . . . . . . . . 7273 1 91 . 1 1 15 15 LYS HE3 H 1 2.893 0.01 . . . . . . . . . . . 7273 1 92 . 1 1 15 15 LYS HZ1 H 1 7.618 0.01 . . . . . . . . . . . 7273 1 93 . 1 1 15 15 LYS HZ2 H 1 7.618 0.01 . . . . . . . . . . . 7273 1 94 . 1 1 15 15 LYS HZ3 H 1 7.618 0.01 . . . . . . . . . . . 7273 1 95 . 1 1 16 16 PRO HA H 1 4.670 0.01 . . . . . . . . . . . 7273 1 96 . 1 1 16 16 PRO HB2 H 1 2.361 0.01 . . . . . . . . . . . 7273 1 97 . 1 1 16 16 PRO HB3 H 1 2.185 0.01 . . . . . . . . . . . 7273 1 98 . 1 1 16 16 PRO HG2 H 1 1.923 0.01 . . . . . . . . . . . 7273 1 99 . 1 1 16 16 PRO HG3 H 1 1.733 0.01 . . . . . . . . . . . 7273 1 100 . 1 1 16 16 PRO HD2 H 1 3.922 0.01 . . . . . . . . . . . 7273 1 101 . 1 1 16 16 PRO HD3 H 1 3.715 0.01 . . . . . . . . . . . 7273 1 102 . 1 1 17 17 PRO HA H 1 4.596 0.01 . . . . . . . . . . . 7273 1 103 . 1 1 17 17 PRO HB2 H 1 2.381 0.01 . . . . . . . . . . . 7273 1 104 . 1 1 17 17 PRO HB3 H 1 2.082 0.01 . . . . . . . . . . . 7273 1 105 . 1 1 17 17 PRO HG2 H 1 1.968 0.01 . . . . . . . . . . . 7273 1 106 . 1 1 17 17 PRO HG3 H 1 1.733 0.01 . . . . . . . . . . . 7273 1 107 . 1 1 17 17 PRO HD2 H 1 3.775 0.01 . . . . . . . . . . . 7273 1 108 . 1 1 17 17 PRO HD3 H 1 3.711 0.01 . . . . . . . . . . . 7273 1 109 . 1 1 18 18 CYS H H 1 8.860 0.01 . . . . . . . . . . . 7273 1 110 . 1 1 18 18 CYS HA H 1 4.878 0.01 . . . . . . . . . . . 7273 1 111 . 1 1 18 18 CYS HB2 H 1 3.093 0.01 . . . . . . . . . . . 7273 1 112 . 1 1 18 18 CYS HB3 H 1 2.581 0.01 . . . . . . . . . . . 7273 1 113 . 1 1 19 19 CYS H H 1 9.960 0.01 . . . . . . . . . . . 7273 1 114 . 1 1 19 19 CYS HA H 1 4.485 0.01 . . . . . . . . . . . 7273 1 115 . 1 1 19 19 CYS HB2 H 1 3.409 0.01 . . . . . . . . . . . 7273 1 116 . 1 1 19 19 CYS HB3 H 1 2.410 0.01 . . . . . . . . . . . 7273 1 117 . 1 1 20 20 LYS H H 1 8.328 0.01 . . . . . . . . . . . 7273 1 118 . 1 1 20 20 LYS HA H 1 4.145 0.01 . . . . . . . . . . . 7273 1 119 . 1 1 20 20 LYS HB2 H 1 1.849 0.01 . . . . . . . . . . . 7273 1 120 . 1 1 20 20 LYS HB3 H 1 1.714 0.01 . . . . . . . . . . . 7273 1 121 . 1 1 20 20 LYS HG2 H 1 1.512 0.01 . . . . . . . . . . . 7273 1 122 . 1 1 20 20 LYS HG3 H 1 1.431 0.01 . . . . . . . . . . . 7273 1 123 . 1 1 20 20 LYS HD2 H 1 1.714 0.01 . . . . . . . . . . . 7273 1 124 . 1 1 20 20 LYS HD3 H 1 1.714 0.01 . . . . . . . . . . . 7273 1 125 . 1 1 20 20 LYS HE2 H 1 3.004 0.01 . . . . . . . . . . . 7273 1 126 . 1 1 20 20 LYS HE3 H 1 3.004 0.01 . . . . . . . . . . . 7273 1 127 . 1 1 20 20 LYS HZ1 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 128 . 1 1 20 20 LYS HZ2 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 129 . 1 1 20 20 LYS HZ3 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 130 . 1 1 21 21 GLY H H 1 8.722 0.01 . . . . . . . . . . . 7273 1 131 . 1 1 21 21 GLY HA2 H 1 4.099 0.01 . . . . . . . . . . . 7273 1 132 . 1 1 21 21 GLY HA3 H 1 3.432 0.01 . . . . . . . . . . . 7273 1 133 . 1 1 22 22 TYR H H 1 8.386 0.01 . . . . . . . . . . . 7273 1 134 . 1 1 22 22 TYR HA H 1 5.183 0.01 . . . . . . . . . . . 7273 1 135 . 1 1 22 22 TYR HB2 H 1 3.095 0.01 . . . . . . . . . . . 7273 1 136 . 1 1 22 22 TYR HD1 H 1 6.681 0.01 . . . . . . . . . . . 7273 1 137 . 1 1 22 22 TYR HD2 H 1 6.681 0.01 . . . . . . . . . . . 7273 1 138 . 1 1 22 22 TYR HE1 H 1 6.555 0.01 . . . . . . . . . . . 7273 1 139 . 1 1 22 22 TYR HE2 H 1 6.555 0.01 . . . . . . . . . . . 7273 1 140 . 1 1 23 23 ALA H H 1 9.382 0.01 . . . . . . . . . . . 7273 1 141 . 1 1 23 23 ALA HA H 1 4.738 0.01 . . . . . . . . . . . 7273 1 142 . 1 1 23 23 ALA HB1 H 1 1.397 0.01 . . . . . . . . . . . 7273 1 143 . 1 1 23 23 ALA HB2 H 1 1.397 0.01 . . . . . . . . . . . 7273 1 144 . 1 1 23 23 ALA HB3 H 1 1.397 0.01 . . . . . . . . . . . 7273 1 145 . 1 1 24 24 CYS H H 1 9.249 0.01 . . . . . . . . . . . 7273 1 146 . 1 1 24 24 CYS HA H 1 4.734 0.01 . . . . . . . . . . . 7273 1 147 . 1 1 24 24 CYS HB2 H 1 3.164 0.01 . . . . . . . . . . . 7273 1 148 . 1 1 24 24 CYS HB3 H 1 2.902 0.01 . . . . . . . . . . . 7273 1 149 . 1 1 25 25 SER H H 1 8.602 0.01 . . . . . . . . . . . 7273 1 150 . 1 1 25 25 SER HA H 1 4.514 0.01 . . . . . . . . . . . 7273 1 151 . 1 1 25 25 SER HB2 H 1 4.252 0.01 . . . . . . . . . . . 7273 1 152 . 1 1 25 25 SER HB3 H 1 3.963 0.01 . . . . . . . . . . . 7273 1 153 . 1 1 26 26 LYS H H 1 9.100 0.01 . . . . . . . . . . . 7273 1 154 . 1 1 26 26 LYS HA H 1 4.060 0.01 . . . . . . . . . . . 7273 1 155 . 1 1 26 26 LYS HB2 H 1 1.835 0.01 . . . . . . . . . . . 7273 1 156 . 1 1 26 26 LYS HB3 H 1 1.835 0.01 . . . . . . . . . . . 7273 1 157 . 1 1 26 26 LYS HG2 H 1 1.514 0.01 . . . . . . . . . . . 7273 1 158 . 1 1 26 26 LYS HG3 H 1 1.442 0.01 . . . . . . . . . . . 7273 1 159 . 1 1 26 26 LYS HD2 H 1 1.689 0.01 . . . . . . . . . . . 7273 1 160 . 1 1 26 26 LYS HD3 H 1 1.689 0.01 . . . . . . . . . . . 7273 1 161 . 1 1 26 26 LYS HE2 H 1 3.002 0.01 . . . . . . . . . . . 7273 1 162 . 1 1 26 26 LYS HE3 H 1 3.004 0.01 . . . . . . . . . . . 7273 1 163 . 1 1 26 26 LYS HZ1 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 164 . 1 1 26 26 LYS HZ2 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 165 . 1 1 26 26 LYS HZ3 H 1 7.517 0.01 . . . . . . . . . . . 7273 1 166 . 1 1 27 27 THR H H 1 7.620 0.01 . . . . . . . . . . . 7273 1 167 . 1 1 27 27 THR HA H 1 3.703 0.01 . . . . . . . . . . . 7273 1 168 . 1 1 27 27 THR HB H 1 3.175 0.01 . . . . . . . . . . . 7273 1 169 . 1 1 27 27 THR HG21 H 1 0.265 0.01 . . . . . . . . . . . 7273 1 170 . 1 1 27 27 THR HG22 H 1 0.265 0.01 . . . . . . . . . . . 7273 1 171 . 1 1 27 27 THR HG23 H 1 0.265 0.01 . . . . . . . . . . . 7273 1 172 . 1 1 28 28 TRP H H 1 7.236 0.01 . . . . . . . . . . . 7273 1 173 . 1 1 28 28 TRP HA H 1 4.371 0.01 . . . . . . . . . . . 7273 1 174 . 1 1 28 28 TRP HB2 H 1 1.488 0.01 . . . . . . . . . . . 7273 1 175 . 1 1 28 28 TRP HB3 H 1 1.488 0.01 . . . . . . . . . . . 7273 1 176 . 1 1 28 28 TRP HD1 H 1 7.005 0.01 . . . . . . . . . . . 7273 1 177 . 1 1 28 28 TRP HE1 H 1 10.062 0.01 . . . . . . . . . . . 7273 1 178 . 1 1 28 28 TRP HE3 H 1 7.303 0.01 . . . . . . . . . . . 7273 1 179 . 1 1 28 28 TRP HZ2 H 1 7.488 0.01 . . . . . . . . . . . 7273 1 180 . 1 1 28 28 TRP HZ3 H 1 6.948 0.01 . . . . . . . . . . . 7273 1 181 . 1 1 28 28 TRP HH2 H 1 7.116 0.01 . . . . . . . . . . . 7273 1 182 . 1 1 29 29 GLY H H 1 8.039 0.01 . . . . . . . . . . . 7273 1 183 . 1 1 29 29 GLY HA2 H 1 3.952 0.01 . . . . . . . . . . . 7273 1 184 . 1 1 29 29 GLY HA3 H 1 3.770 0.01 . . . . . . . . . . . 7273 1 185 . 1 1 30 30 TRP H H 1 6.893 0.01 . . . . . . . . . . . 7273 1 186 . 1 1 30 30 TRP HA H 1 5.697 0.01 . . . . . . . . . . . 7273 1 187 . 1 1 30 30 TRP HB2 H 1 3.038 0.01 . . . . . . . . . . . 7273 1 188 . 1 1 30 30 TRP HB3 H 1 2.720 0.01 . . . . . . . . . . . 7273 1 189 . 1 1 30 30 TRP HD1 H 1 6.022 0.01 . . . . . . . . . . . 7273 1 190 . 1 1 30 30 TRP HE1 H 1 9.904 0.01 . . . . . . . . . . . 7273 1 191 . 1 1 30 30 TRP HE3 H 1 6.931 0.01 . . . . . . . . . . . 7273 1 192 . 1 1 30 30 TRP HZ2 H 1 6.587 0.01 . . . . . . . . . . . 7273 1 193 . 1 1 30 30 TRP HZ3 H 1 6.608 0.01 . . . . . . . . . . . 7273 1 194 . 1 1 30 30 TRP HH2 H 1 6.722 0.01 . . . . . . . . . . . 7273 1 195 . 1 1 31 31 CYS H H 1 9.174 0.01 . . . . . . . . . . . 7273 1 196 . 1 1 31 31 CYS HA H 1 4.991 0.01 . . . . . . . . . . . 7273 1 197 . 1 1 31 31 CYS HB2 H 1 3.501 0.01 . . . . . . . . . . . 7273 1 198 . 1 1 31 31 CYS HB3 H 1 2.544 0.01 . . . . . . . . . . . 7273 1 199 . 1 1 32 32 ALA H H 1 9.282 0.01 . . . . . . . . . . . 7273 1 200 . 1 1 32 32 ALA HA H 1 4.981 0.01 . . . . . . . . . . . 7273 1 201 . 1 1 32 32 ALA HB1 H 1 1.777 0.01 . . . . . . . . . . . 7273 1 202 . 1 1 32 32 ALA HB2 H 1 1.777 0.01 . . . . . . . . . . . 7273 1 203 . 1 1 32 32 ALA HB3 H 1 1.777 0.01 . . . . . . . . . . . 7273 1 204 . 1 1 33 33 VAL H H 1 8.245 0.01 . . . . . . . . . . . 7273 1 205 . 1 1 33 33 VAL HA H 1 3.850 0.01 . . . . . . . . . . . 7273 1 206 . 1 1 33 33 VAL HB H 1 1.977 0.01 . . . . . . . . . . . 7273 1 207 . 1 1 33 33 VAL HG11 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 208 . 1 1 33 33 VAL HG12 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 209 . 1 1 33 33 VAL HG13 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 210 . 1 1 33 33 VAL HG21 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 211 . 1 1 33 33 VAL HG22 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 212 . 1 1 33 33 VAL HG23 H 1 0.889 0.01 . . . . . . . . . . . 7273 1 213 . 1 1 34 34 GLU H H 1 8.255 0.01 . . . . . . . . . . . 7273 1 214 . 1 1 34 34 GLU HA H 1 4.380 0.01 . . . . . . . . . . . 7273 1 215 . 1 1 34 34 GLU HB2 H 1 1.901 0.01 . . . . . . . . . . . 7273 1 216 . 1 1 34 34 GLU HB3 H 1 1.811 0.01 . . . . . . . . . . . 7273 1 217 . 1 1 34 34 GLU HG2 H 1 2.340 0.01 . . . . . . . . . . . 7273 1 218 . 1 1 34 34 GLU HG3 H 1 2.340 0.01 . . . . . . . . . . . 7273 1 219 . 1 1 35 35 ALA H H 1 8.117 0.01 . . . . . . . . . . . 7273 1 220 . 1 1 35 35 ALA HA H 1 4.520 0.01 . . . . . . . . . . . 7273 1 221 . 1 1 35 35 ALA HB1 H 1 1.284 0.01 . . . . . . . . . . . 7273 1 222 . 1 1 35 35 ALA HB2 H 1 1.284 0.01 . . . . . . . . . . . 7273 1 223 . 1 1 35 35 ALA HB3 H 1 1.284 0.01 . . . . . . . . . . . 7273 1 224 . 1 1 36 36 PRO HA H 1 4.370 0.01 . . . . . . . . . . . 7273 1 225 . 1 1 36 36 PRO HB2 H 1 2.266 0.01 . . . . . . . . . . . 7273 1 226 . 1 1 36 36 PRO HB3 H 1 1.999 0.01 . . . . . . . . . . . 7273 1 227 . 1 1 36 36 PRO HG2 H 1 2.022 0.01 . . . . . . . . . . . 7273 1 228 . 1 1 36 36 PRO HG3 H 1 2.022 0.01 . . . . . . . . . . . 7273 1 229 . 1 1 36 36 PRO HD2 H 1 3.731 0.01 . . . . . . . . . . . 7273 1 230 . 1 1 36 36 PRO HD3 H 1 3.641 0.01 . . . . . . . . . . . 7273 1 stop_ save_