data_6037 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6037 _Entry.Title ; Solution Structure of BmKX, a novel potassium channel blocker from the Chinese Scorpion Buthus martensi Karsch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-19 _Entry.Accession_date 2003-12-19 _Entry.Last_release_date 2003-12-11 _Entry.Original_release_date 2003-12-11 _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. Cai . . . . 6037 2 J. Wu . . . . 6037 3 Y. Xu . . . . 6037 4 C. Wang . . . . 6037 5 C.-W. Chi . . . . 6037 6 Y. Shi . . . . 6037 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6037 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 183 6037 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 . . 2005-02-21 . original BMRB . 6037 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6037 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15683869 _Citation.Full_citation . _Citation.Title ; A novel short-chain peptide BmKX from the chinese scorpion Buthus martensi karsch, sequencing, gene cloning and structure determination ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 45 _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 309 _Citation.Page_last 319 _Citation.Year 2005 _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 C. Wang . G. . . 6037 1 2 Z. Cai . . . . 6037 1 3 W. Lu . . . . 6037 1 4 J. Wu . . . . 6037 1 5 Y. Xu . . . . 6037 1 6 Y. Shi . . . . 6037 1 7 C.-W. Chi . . . . 6037 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 helix' 6037 1 'beta sheet' 6037 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BmKX _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BmKX _Assembly.Entry_ID 6037 _Assembly.ID 1 _Assembly.Name 'potassium channel toxin KX' _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 6037 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 'potassium channel toxin KX' 1 $BmKX . . . native . . . . . 6037 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 7 7 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 6037 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 6037 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 6037 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 1RJI . . . . . . 6037 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID BmKX abbreviation 6037 1 'potassium channel toxin KX' system 6037 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BmKX _Entity.Sf_category entity _Entity.Sf_framecode BmKX _Entity.Entry_ID 6037 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BmKX _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 ; TPYPVNCKTDRDCVMCGLGI SCKNGYCQGCT ; _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 31 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . PDB 1RJI . 'Solution Structure Of Bmkx, A Novel Potassium Channel Blocker From The Chinese Scorpion Buthus Martensi Karsch' . . . . . 100.00 31 100.00 100.00 1.89e-09 . . . . 6037 1 . . PDB 1WT8 . 'Solution Structure Of Bmp08 From The Venom Of Scorpion Buthus Martensii Karsch, 20 Structures' . . . . . 100.00 31 100.00 100.00 1.89e-09 . . . . 6037 1 . . GenBank AAM91031 . 'potassium channel toxin BmK X precursor [Mesobuthus martensii]' . . . . . 100.00 55 100.00 100.00 2.76e-10 . . . . 6037 1 . . GenBank AAN39841 . 'potassium channel toxin KX precursor [Mesobuthus martensii]' . . . . . 100.00 55 100.00 100.00 2.76e-10 . . . . 6037 1 . . SWISS-PROT Q7Z0H4 . 'Neurotoxin BmP08 precursor (Short-chain peptide BmKX)' . . . . . 100.00 55 100.00 100.00 2.76e-10 . . . . 6037 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BmKX abbreviation 6037 1 BmKX common 6037 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 . THR . 6037 1 2 . PRO . 6037 1 3 . TYR . 6037 1 4 . PRO . 6037 1 5 . VAL . 6037 1 6 . ASN . 6037 1 7 . CYS . 6037 1 8 . LYS . 6037 1 9 . THR . 6037 1 10 . ASP . 6037 1 11 . ARG . 6037 1 12 . ASP . 6037 1 13 . CYS . 6037 1 14 . VAL . 6037 1 15 . MET . 6037 1 16 . CYS . 6037 1 17 . GLY . 6037 1 18 . LEU . 6037 1 19 . GLY . 6037 1 20 . ILE . 6037 1 21 . SER . 6037 1 22 . CYS . 6037 1 23 . LYS . 6037 1 24 . ASN . 6037 1 25 . GLY . 6037 1 26 . TYR . 6037 1 27 . CYS . 6037 1 28 . GLN . 6037 1 29 . GLY . 6037 1 30 . CYS . 6037 1 31 . THR . 6037 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 . THR 1 1 6037 1 . PRO 2 2 6037 1 . TYR 3 3 6037 1 . PRO 4 4 6037 1 . VAL 5 5 6037 1 . ASN 6 6 6037 1 . CYS 7 7 6037 1 . LYS 8 8 6037 1 . THR 9 9 6037 1 . ASP 10 10 6037 1 . ARG 11 11 6037 1 . ASP 12 12 6037 1 . CYS 13 13 6037 1 . VAL 14 14 6037 1 . MET 15 15 6037 1 . CYS 16 16 6037 1 . GLY 17 17 6037 1 . LEU 18 18 6037 1 . GLY 19 19 6037 1 . ILE 20 20 6037 1 . SER 21 21 6037 1 . CYS 22 22 6037 1 . LYS 23 23 6037 1 . ASN 24 24 6037 1 . GLY 25 25 6037 1 . TYR 26 26 6037 1 . CYS 27 27 6037 1 . GLN 28 28 6037 1 . GLY 29 29 6037 1 . CYS 30 30 6037 1 . THR 31 31 6037 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 6037 _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 $BmKX . 34649 . . 'Mesobuthus martensii' 'Chinese scorpion' . . Eukaryota Metazoa Mesobuthus martensii . . . . . . . . . . . . . 6037 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 6037 _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 $BmKX . 'chemical synthesis' . . . . . . . . . . . . . . . . 6037 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6037 _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 BmKX . . . 1 $BmKX . . 3 . . mM . . . . 6037 1 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6037 1 3 H2O . . . . . . . 90 . . % . . . . 6037 1 4 D2O . . . . . . . 10 . . % . . . . 6037 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6037 _Sample.ID 2 _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 BmKX . . . 1 $BmKX . . 3 . . mM . . . . 6037 2 2 'Phosphate buffer' . . . . . . . 50 . . mM . . . . 6037 2 3 D2O . . . . . . . 99.96 . . % . . . . 6037 2 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 6037 _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' 50 . mM 6037 1 pH 5.0 . n/a 6037 1 pressure 1 . atm 6037 1 temperature 300 . K 6037 1 stop_ save_ ############################ # Computer software used # ############################ save_XEasy _Software.Sf_category software _Software.Sf_framecode XEasy _Software.Entry_ID 6037 _Software.ID 1 _Software.Type . _Software.Name XEasy _Software.Version 3.2 _Software.DOI . _Software.Details 'K. Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6037 1 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 6037 _Software.ID 2 _Software.Type . _Software.Name DIANA _Software.Version 2.8 _Software.DOI . _Software.Details 'K. Wuthrich' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6037 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6037 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details 'Brunger, A.T.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 6037 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 6037 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 6037 _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 DMX . 500 . . . 6037 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 6037 _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 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6037 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6037 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6037 1 4 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6037 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 6037 _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 . . . . . . ppm . . . . . . . . . 6037 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 6037 _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 . 6037 1 2 '2D TOCSY' 1 $sample_1 . 6037 1 3 '2D NOESY' 1 $sample_1 . 6037 1 4 E-COSY 1 $sample_1 . 6037 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 2 2 PRO HB3 H 1 1.718 . . . . . . . . . . . . 6037 1 2 . 1 1 2 2 PRO HG2 H 1 1.880 . . . . . . . . . . . . 6037 1 3 . 1 1 2 2 PRO HG3 H 1 1.880 . . . . . . . . . . . . 6037 1 4 . 1 1 2 2 PRO HD2 H 1 3.670 . . . . . . . . . . . . 6037 1 5 . 1 1 2 2 PRO HD3 H 1 3.558 . . . . . . . . . . . . 6037 1 6 . 1 1 2 2 PRO HA H 1 4.385 . . . . . . . . . . . . 6037 1 7 . 1 1 2 2 PRO HB2 H 1 2.156 . . . . . . . . . . . . 6037 1 8 . 1 1 3 3 TYR H H 1 7.896 . . . . . . . . . . . . 6037 1 9 . 1 1 3 3 TYR HB3 H 1 2.761 . . . . . . . . . . . . 6037 1 10 . 1 1 3 3 TYR HD1 H 1 7.116 . . . . . . . . . . . . 6037 1 11 . 1 1 3 3 TYR HD2 H 1 7.116 . . . . . . . . . . . . 6037 1 12 . 1 1 3 3 TYR HE1 H 1 6.785 . . . . . . . . . . . . 6037 1 13 . 1 1 3 3 TYR HE2 H 1 6.785 . . . . . . . . . . . . 6037 1 14 . 1 1 3 3 TYR HA H 1 4.801 . . . . . . . . . . . . 6037 1 15 . 1 1 3 3 TYR HB2 H 1 3.076 . . . . . . . . . . . . 6037 1 16 . 1 1 4 4 PRO HG2 H 1 1.433 . . . . . . . . . . . . 6037 1 17 . 1 1 4 4 PRO HG3 H 1 1.433 . . . . . . . . . . . . 6037 1 18 . 1 1 4 4 PRO HD2 H 1 3.396 . . . . . . . . . . . . 6037 1 19 . 1 1 4 4 PRO HD3 H 1 3.203 . . . . . . . . . . . . 6037 1 20 . 1 1 4 4 PRO HA H 1 3.862 . . . . . . . . . . . . 6037 1 21 . 1 1 4 4 PRO HB2 H 1 1.679 . . . . . . . . . . . . 6037 1 22 . 1 1 5 5 VAL H H 1 8.677 . . . . . . . . . . . . 6037 1 23 . 1 1 5 5 VAL HG11 H 1 0.990 . . . . . . . . . . . . 6037 1 24 . 1 1 5 5 VAL HG12 H 1 0.990 . . . . . . . . . . . . 6037 1 25 . 1 1 5 5 VAL HG13 H 1 0.990 . . . . . . . . . . . . 6037 1 26 . 1 1 5 5 VAL HG21 H 1 0.990 . . . . . . . . . . . . 6037 1 27 . 1 1 5 5 VAL HG22 H 1 0.990 . . . . . . . . . . . . 6037 1 28 . 1 1 5 5 VAL HG23 H 1 0.990 . . . . . . . . . . . . 6037 1 29 . 1 1 5 5 VAL HA H 1 4.122 . . . . . . . . . . . . 6037 1 30 . 1 1 5 5 VAL HB H 1 1.838 . . . . . . . . . . . . 6037 1 31 . 1 1 6 6 ASN H H 1 8.357 . . . . . . . . . . . . 6037 1 32 . 1 1 6 6 ASN HB3 H 1 2.526 . . . . . . . . . . . . 6037 1 33 . 1 1 6 6 ASN HD21 H 1 7.511 . . . . . . . . . . . . 6037 1 34 . 1 1 6 6 ASN HD22 H 1 6.754 . . . . . . . . . . . . 6037 1 35 . 1 1 6 6 ASN HA H 1 4.821 . . . . . . . . . . . . 6037 1 36 . 1 1 6 6 ASN HB2 H 1 2.619 . . . . . . . . . . . . 6037 1 37 . 1 1 7 7 CYS H H 1 8.057 . . . . . . . . . . . . 6037 1 38 . 1 1 7 7 CYS HB3 H 1 3.080 . . . . . . . . . . . . 6037 1 39 . 1 1 7 7 CYS HA H 1 4.700 . . . . . . . . . . . . 6037 1 40 . 1 1 7 7 CYS HB2 H 1 3.238 . . . . . . . . . . . . 6037 1 41 . 1 1 8 8 LYS H H 1 9.385 . . . . . . . . . . . . 6037 1 42 . 1 1 8 8 LYS HG2 H 1 1.429 . . . . . . . . . . . . 6037 1 43 . 1 1 8 8 LYS HG3 H 1 1.357 . . . . . . . . . . . . 6037 1 44 . 1 1 8 8 LYS HD2 H 1 1.641 . . . . . . . . . . . . 6037 1 45 . 1 1 8 8 LYS HD3 H 1 1.641 . . . . . . . . . . . . 6037 1 46 . 1 1 8 8 LYS HE2 H 1 2.935 . . . . . . . . . . . . 6037 1 47 . 1 1 8 8 LYS HE3 H 1 2.935 . . . . . . . . . . . . 6037 1 48 . 1 1 8 8 LYS HZ1 H 1 7.451 . . . . . . . . . . . . 6037 1 49 . 1 1 8 8 LYS HZ2 H 1 7.451 . . . . . . . . . . . . 6037 1 50 . 1 1 8 8 LYS HZ3 H 1 7.451 . . . . . . . . . . . . 6037 1 51 . 1 1 8 8 LYS HA H 1 4.413 . . . . . . . . . . . . 6037 1 52 . 1 1 8 8 LYS HB2 H 1 1.833 . . . . . . . . . . . . 6037 1 53 . 1 1 9 9 THR H H 1 8.004 . . . . . . . . . . . . 6037 1 54 . 1 1 9 9 THR HG21 H 1 1.136 . . . . . . . . . . . . 6037 1 55 . 1 1 9 9 THR HG22 H 1 1.136 . . . . . . . . . . . . 6037 1 56 . 1 1 9 9 THR HG23 H 1 1.136 . . . . . . . . . . . . 6037 1 57 . 1 1 9 9 THR HA H 1 4.690 . . . . . . . . . . . . 6037 1 58 . 1 1 9 9 THR HB H 1 4.446 . . . . . . . . . . . . 6037 1 59 . 1 1 10 10 ASP H H 1 8.939 . . . . . . . . . . . . 6037 1 60 . 1 1 10 10 ASP HB3 H 1 2.699 . . . . . . . . . . . . 6037 1 61 . 1 1 10 10 ASP HA H 1 4.101 . . . . . . . . . . . . 6037 1 62 . 1 1 10 10 ASP HB2 H 1 2.804 . . . . . . . . . . . . 6037 1 63 . 1 1 11 11 ARG H H 1 7.992 . . . . . . . . . . . . 6037 1 64 . 1 1 11 11 ARG HG2 H 1 1.668 . . . . . . . . . . . . 6037 1 65 . 1 1 11 11 ARG HG3 H 1 1.668 . . . . . . . . . . . . 6037 1 66 . 1 1 11 11 ARG HD2 H 1 3.155 . . . . . . . . . . . . 6037 1 67 . 1 1 11 11 ARG HD3 H 1 3.155 . . . . . . . . . . . . 6037 1 68 . 1 1 11 11 ARG HE H 1 7.166 . . . . . . . . . . . . 6037 1 69 . 1 1 11 11 ARG HA H 1 4.040 . . . . . . . . . . . . 6037 1 70 . 1 1 11 11 ARG HB2 H 1 1.768 . . . . . . . . . . . . 6037 1 71 . 1 1 12 12 ASP H H 1 7.551 . . . . . . . . . . . . 6037 1 72 . 1 1 12 12 ASP HA H 1 4.558 . . . . . . . . . . . . 6037 1 73 . 1 1 12 12 ASP HB2 H 1 2.991 . . . . . . . . . . . . 6037 1 74 . 1 1 13 13 CYS H H 1 7.770 . . . . . . . . . . . . 6037 1 75 . 1 1 13 13 CYS HB3 H 1 2.746 . . . . . . . . . . . . 6037 1 76 . 1 1 13 13 CYS HA H 1 4.960 . . . . . . . . . . . . 6037 1 77 . 1 1 13 13 CYS HB2 H 1 3.172 . . . . . . . . . . . . 6037 1 78 . 1 1 14 14 VAL H H 1 7.138 . . . . . . . . . . . . 6037 1 79 . 1 1 14 14 VAL HG11 H 1 1.035 . . . . . . . . . . . . 6037 1 80 . 1 1 14 14 VAL HG12 H 1 1.035 . . . . . . . . . . . . 6037 1 81 . 1 1 14 14 VAL HG13 H 1 1.035 . . . . . . . . . . . . 6037 1 82 . 1 1 14 14 VAL HG21 H 1 1.035 . . . . . . . . . . . . 6037 1 83 . 1 1 14 14 VAL HG22 H 1 1.035 . . . . . . . . . . . . 6037 1 84 . 1 1 14 14 VAL HG23 H 1 1.035 . . . . . . . . . . . . 6037 1 85 . 1 1 14 14 VAL HA H 1 3.946 . . . . . . . . . . . . 6037 1 86 . 1 1 14 14 VAL HB H 1 2.192 . . . . . . . . . . . . 6037 1 87 . 1 1 15 15 MET H H 1 8.573 . . . . . . . . . . . . 6037 1 88 . 1 1 15 15 MET HG2 H 1 2.615 . . . . . . . . . . . . 6037 1 89 . 1 1 15 15 MET HG3 H 1 2.485 . . . . . . . . . . . . 6037 1 90 . 1 1 15 15 MET HA H 1 4.400 . . . . . . . . . . . . 6037 1 91 . 1 1 15 15 MET HB2 H 1 2.126 . . . . . . . . . . . . 6037 1 92 . 1 1 16 16 CYS H H 1 8.079 . . . . . . . . . . . . 6037 1 93 . 1 1 16 16 CYS HB3 H 1 3.307 . . . . . . . . . . . . 6037 1 94 . 1 1 16 16 CYS HA H 1 4.609 . . . . . . . . . . . . 6037 1 95 . 1 1 16 16 CYS HB2 H 1 3.406 . . . . . . . . . . . . 6037 1 96 . 1 1 17 17 GLY H H 1 7.518 . . . . . . . . . . . . 6037 1 97 . 1 1 17 17 GLY HA2 H 1 4.319 . . . . . . . . . . . . 6037 1 98 . 1 1 17 17 GLY HA3 H 1 3.737 . . . . . . . . . . . . 6037 1 99 . 1 1 18 18 LEU H H 1 8.260 . . . . . . . . . . . . 6037 1 100 . 1 1 18 18 LEU HB3 H 1 1.502 . . . . . . . . . . . . 6037 1 101 . 1 1 18 18 LEU HD11 H 1 0.866 . . . . . . . . . . . . 6037 1 102 . 1 1 18 18 LEU HD12 H 1 0.866 . . . . . . . . . . . . 6037 1 103 . 1 1 18 18 LEU HD13 H 1 0.866 . . . . . . . . . . . . 6037 1 104 . 1 1 18 18 LEU HD21 H 1 0.866 . . . . . . . . . . . . 6037 1 105 . 1 1 18 18 LEU HD22 H 1 0.866 . . . . . . . . . . . . 6037 1 106 . 1 1 18 18 LEU HD23 H 1 0.866 . . . . . . . . . . . . 6037 1 107 . 1 1 18 18 LEU HG H 1 1.602 . . . . . . . . . . . . 6037 1 108 . 1 1 18 18 LEU HA H 1 4.247 . . . . . . . . . . . . 6037 1 109 . 1 1 18 18 LEU HB2 H 1 1.600 . . . . . . . . . . . . 6037 1 110 . 1 1 19 19 GLY H H 1 8.620 . . . . . . . . . . . . 6037 1 111 . 1 1 19 19 GLY HA3 H 1 3.714 . . . . . . . . . . . . 6037 1 112 . 1 1 19 19 GLY HA2 H 1 3.887 . . . . . . . . . . . . 6037 1 113 . 1 1 20 20 ILE H H 1 7.346 . . . . . . . . . . . . 6037 1 114 . 1 1 20 20 ILE HG21 H 1 0.824 . . . . . . . . . . . . 6037 1 115 . 1 1 20 20 ILE HG22 H 1 0.824 . . . . . . . . . . . . 6037 1 116 . 1 1 20 20 ILE HG23 H 1 0.824 . . . . . . . . . . . . 6037 1 117 . 1 1 20 20 ILE HG12 H 1 1.146 . . . . . . . . . . . . 6037 1 118 . 1 1 20 20 ILE HG13 H 1 1.033 . . . . . . . . . . . . 6037 1 119 . 1 1 20 20 ILE HD11 H 1 0.650 . . . . . . . . . . . . 6037 1 120 . 1 1 20 20 ILE HD12 H 1 0.650 . . . . . . . . . . . . 6037 1 121 . 1 1 20 20 ILE HD13 H 1 0.650 . . . . . . . . . . . . 6037 1 122 . 1 1 20 20 ILE HA H 1 4.168 . . . . . . . . . . . . 6037 1 123 . 1 1 20 20 ILE HB H 1 1.839 . . . . . . . . . . . . 6037 1 124 . 1 1 21 21 SER H H 1 8.547 . . . . . . . . . . . . 6037 1 125 . 1 1 21 21 SER HA H 1 4.365 . . . . . . . . . . . . 6037 1 126 . 1 1 21 21 SER HB2 H 1 3.704 . . . . . . . . . . . . 6037 1 127 . 1 1 22 22 CYS H H 1 8.768 . . . . . . . . . . . . 6037 1 128 . 1 1 22 22 CYS HB3 H 1 2.580 . . . . . . . . . . . . 6037 1 129 . 1 1 22 22 CYS HA H 1 4.700 . . . . . . . . . . . . 6037 1 130 . 1 1 22 22 CYS HB2 H 1 2.757 . . . . . . . . . . . . 6037 1 131 . 1 1 23 23 LYS H H 1 8.815 . . . . . . . . . . . . 6037 1 132 . 1 1 23 23 LYS HG2 H 1 1.344 . . . . . . . . . . . . 6037 1 133 . 1 1 23 23 LYS HG3 H 1 1.253 . . . . . . . . . . . . 6037 1 134 . 1 1 23 23 LYS HD2 H 1 1.612 . . . . . . . . . . . . 6037 1 135 . 1 1 23 23 LYS HD3 H 1 1.612 . . . . . . . . . . . . 6037 1 136 . 1 1 23 23 LYS HE2 H 1 2.924 . . . . . . . . . . . . 6037 1 137 . 1 1 23 23 LYS HE3 H 1 2.924 . . . . . . . . . . . . 6037 1 138 . 1 1 23 23 LYS HZ1 H 1 7.505 . . . . . . . . . . . . 6037 1 139 . 1 1 23 23 LYS HZ2 H 1 7.505 . . . . . . . . . . . . 6037 1 140 . 1 1 23 23 LYS HZ3 H 1 7.505 . . . . . . . . . . . . 6037 1 141 . 1 1 23 23 LYS HA H 1 4.595 . . . . . . . . . . . . 6037 1 142 . 1 1 23 23 LYS HB2 H 1 1.704 . . . . . . . . . . . . 6037 1 143 . 1 1 24 24 ASN H H 1 9.399 . . . . . . . . . . . . 6037 1 144 . 1 1 24 24 ASN HB3 H 1 2.834 . . . . . . . . . . . . 6037 1 145 . 1 1 24 24 ASN HD21 H 1 7.647 . . . . . . . . . . . . 6037 1 146 . 1 1 24 24 ASN HD22 H 1 6.942 . . . . . . . . . . . . 6037 1 147 . 1 1 24 24 ASN HA H 1 4.304 . . . . . . . . . . . . 6037 1 148 . 1 1 24 24 ASN HB2 H 1 3.091 . . . . . . . . . . . . 6037 1 149 . 1 1 25 25 GLY H H 1 8.109 . . . . . . . . . . . . 6037 1 150 . 1 1 25 25 GLY HA3 H 1 3.739 . . . . . . . . . . . . 6037 1 151 . 1 1 25 25 GLY HA2 H 1 3.884 . . . . . . . . . . . . 6037 1 152 . 1 1 26 26 TYR H H 1 7.713 . . . . . . . . . . . . 6037 1 153 . 1 1 26 26 TYR HB3 H 1 2.588 . . . . . . . . . . . . 6037 1 154 . 1 1 26 26 TYR HD1 H 1 6.963 . . . . . . . . . . . . 6037 1 155 . 1 1 26 26 TYR HD2 H 1 6.963 . . . . . . . . . . . . 6037 1 156 . 1 1 26 26 TYR HE1 H 1 6.758 . . . . . . . . . . . . 6037 1 157 . 1 1 26 26 TYR HE2 H 1 6.758 . . . . . . . . . . . . 6037 1 158 . 1 1 26 26 TYR HA H 1 5.377 . . . . . . . . . . . . 6037 1 159 . 1 1 26 26 TYR HB2 H 1 2.928 . . . . . . . . . . . . 6037 1 160 . 1 1 27 27 CYS H H 1 8.835 . . . . . . . . . . . . 6037 1 161 . 1 1 27 27 CYS HB3 H 1 2.768 . . . . . . . . . . . . 6037 1 162 . 1 1 27 27 CYS HA H 1 4.888 . . . . . . . . . . . . 6037 1 163 . 1 1 27 27 CYS HB2 H 1 2.914 . . . . . . . . . . . . 6037 1 164 . 1 1 28 28 GLN H H 1 8.609 . . . . . . . . . . . . 6037 1 165 . 1 1 28 28 GLN HB2 H 1 2.045 . . . . . . . . . . . . 6037 1 166 . 1 1 28 28 GLN HG2 H 1 2.334 . . . . . . . . . . . . 6037 1 167 . 1 1 28 28 GLN HG3 H 1 2.334 . . . . . . . . . . . . 6037 1 168 . 1 1 28 28 GLN HE21 H 1 7.387 . . . . . . . . . . . . 6037 1 169 . 1 1 28 28 GLN HE22 H 1 6.963 . . . . . . . . . . . . 6037 1 170 . 1 1 28 28 GLN HA H 1 4.160 . . . . . . . . . . . . 6037 1 171 . 1 1 28 28 GLN HB3 H 1 2.135 . . . . . . . . . . . . 6037 1 172 . 1 1 29 29 GLY H H 1 8.566 . . . . . . . . . . . . 6037 1 173 . 1 1 29 29 GLY HA3 H 1 3.757 . . . . . . . . . . . . 6037 1 174 . 1 1 29 29 GLY HA2 H 1 4.134 . . . . . . . . . . . . 6037 1 175 . 1 1 30 30 CYS H H 1 7.895 . . . . . . . . . . . . 6037 1 176 . 1 1 30 30 CYS HB3 H 1 3.061 . . . . . . . . . . . . 6037 1 177 . 1 1 30 30 CYS HA H 1 4.563 . . . . . . . . . . . . 6037 1 178 . 1 1 30 30 CYS HB2 H 1 3.509 . . . . . . . . . . . . 6037 1 179 . 1 1 31 31 THR H H 1 8.190 . . . . . . . . . . . . 6037 1 180 . 1 1 31 31 THR HG21 H 1 1.114 . . . . . . . . . . . . 6037 1 181 . 1 1 31 31 THR HG22 H 1 1.114 . . . . . . . . . . . . 6037 1 182 . 1 1 31 31 THR HG23 H 1 1.114 . . . . . . . . . . . . 6037 1 183 . 1 1 31 31 THR HA H 1 4.284 . . . . . . . . . . . . 6037 1 stop_ save_