data_4924 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4924 _Entry.Title ; Interactions of a toxin from the scorpion Tityus serrulatus with a cloned K+ channel from squid (SqKv1A). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-12-13 _Entry.Accession_date 2000-12-13 _Entry.Last_release_date 2000-12-13 _Entry.Original_release_date 2000-12-13 _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 K. Ellis . C. . . 4924 2 T. Tenenholz . C. . . 4924 3 W. Gilly . . . . 4924 4 M. Blaustein . P. . . 4924 5 D. Weber . J. . . 4924 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4924 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 240 4924 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 . . 2002-04-03 . original BMRB . 4924 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HP2 'BMRB Entry Tracking System' 4924 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4924 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Interactions of a toxin from the scorpion Tityus serrulatus with a cloned K+ channel from squid (SqKv1A). ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 40 _Citation.Journal_issue 20 _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 5942 _Citation.Page_last 5953 _Citation.Year 2001 _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 K. Ellis . C. . . 4924 1 2 T. Tenenholz . C. . . 4924 1 3 W. Gilly . . . . 4924 1 4 M. Blaustein . P. . . 4924 1 5 D. Weber . J. . . 4924 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ALPHA-K TOXIN FAMILY' 4924 1 NEUROTOXIN 4924 1 'NMR SOLUTION STRUCTURE' 4924 1 'POTASSIUM CHANNELS BLOCKERS' 4924 1 'SCORPION TOXIN' 4924 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TsTX-Ka _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TsTX-Ka _Assembly.Entry_ID 4924 _Assembly.ID 1 _Assembly.Name 'Tityustoxin K-alpha' _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 4924 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 'Tityustoxin K-alpha' 1 $TsTX-Ka . . . native . . . . . 4924 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 28 28 SG . . . . . . . . . . . . 4924 1 2 Disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 4924 1 3 Disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 4924 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 1HP2 . . . . . . 4924 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Tityustoxin K-alpha' system 4924 1 TsTX-Ka abbreviation 4924 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TsTX-Ka _Entity.Sf_category entity _Entity.Sf_framecode TsTX-Ka _Entity.Entry_ID 4924 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Tityustoxin K-alpha' _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 ; VFINAKCRGSPECLPKCKEA IGKAAGKCMNGKCKCYP ; _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 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 1 no PDB 1HP2 . 'Solution Structure Of A Toxin From The Scorpion Tityus Serrulatus (Tstx-K Alpha) Determined By Nmr' . . . . . 100.00 37 100.00 100.00 3.75e-12 . . . . 4924 1 2 no SWISS-PROT P46114 . 'Potassium channel toxin alpha-KTx 4.1 (Tityustoxin K-alpha) (TsTX-K-alpha) (TSK4) (Toxin II-9)' . . . . . 100.00 37 100.00 100.00 3.75e-12 . . . . 4924 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Tityustoxin K-alpha' common 4924 1 TsTX-Ka abbreviation 4924 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 . VAL . 4924 1 2 . PHE . 4924 1 3 . ILE . 4924 1 4 . ASN . 4924 1 5 . ALA . 4924 1 6 . LYS . 4924 1 7 . CYS . 4924 1 8 . ARG . 4924 1 9 . GLY . 4924 1 10 . SER . 4924 1 11 . PRO . 4924 1 12 . GLU . 4924 1 13 . CYS . 4924 1 14 . LEU . 4924 1 15 . PRO . 4924 1 16 . LYS . 4924 1 17 . CYS . 4924 1 18 . LYS . 4924 1 19 . GLU . 4924 1 20 . ALA . 4924 1 21 . ILE . 4924 1 22 . GLY . 4924 1 23 . LYS . 4924 1 24 . ALA . 4924 1 25 . ALA . 4924 1 26 . GLY . 4924 1 27 . LYS . 4924 1 28 . CYS . 4924 1 29 . MET . 4924 1 30 . ASN . 4924 1 31 . GLY . 4924 1 32 . LYS . 4924 1 33 . CYS . 4924 1 34 . LYS . 4924 1 35 . CYS . 4924 1 36 . TYR . 4924 1 37 . PRO . 4924 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 . VAL 1 1 4924 1 . PHE 2 2 4924 1 . ILE 3 3 4924 1 . ASN 4 4 4924 1 . ALA 5 5 4924 1 . LYS 6 6 4924 1 . CYS 7 7 4924 1 . ARG 8 8 4924 1 . GLY 9 9 4924 1 . SER 10 10 4924 1 . PRO 11 11 4924 1 . GLU 12 12 4924 1 . CYS 13 13 4924 1 . LEU 14 14 4924 1 . PRO 15 15 4924 1 . LYS 16 16 4924 1 . CYS 17 17 4924 1 . LYS 18 18 4924 1 . GLU 19 19 4924 1 . ALA 20 20 4924 1 . ILE 21 21 4924 1 . GLY 22 22 4924 1 . LYS 23 23 4924 1 . ALA 24 24 4924 1 . ALA 25 25 4924 1 . GLY 26 26 4924 1 . LYS 27 27 4924 1 . CYS 28 28 4924 1 . MET 29 29 4924 1 . ASN 30 30 4924 1 . GLY 31 31 4924 1 . LYS 32 32 4924 1 . CYS 33 33 4924 1 . LYS 34 34 4924 1 . CYS 35 35 4924 1 . TYR 36 36 4924 1 . PRO 37 37 4924 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 4924 _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 $TsTX-Ka . 6887 . . 'Tityus Serrulatus' 'Brazilian scorpion' . . Eukaryota Metazoa Tityus Serrulatus . . . . . . . . . . . . . 4924 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 4924 _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 $TsTX-Ka . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . PSR9 . . . 4924 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4924 _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 'Tityustoxin K-alpha' . . . 1 $TsTX-Ka . . 4.53 . . mM . . . . 4924 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 4924 _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' 1.44 . mM 4924 1 pH 3.50 0.05 n/a 4924 1 pressure 1 . atm 4924 1 temperature 310.00 0.05 K 4924 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4924 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4924 1 'STRUCTURE SOLUTION' 4924 1 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 4924 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 4924 _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 . 600 . . . 4924 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 4924 _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 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4924 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4924 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4924 1 4 ROESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4924 1 5 P.E.COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4924 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4924 _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 . . . . . 4924 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 4924 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NOESY 1 $sample_1 . 4924 1 2 TOCSY 1 $sample_1 . 4924 1 3 DQF-COSY 1 $sample_1 . 4924 1 4 ROESY 1 $sample_1 . 4924 1 5 P.E.COSY 1 $sample_1 . 4924 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 VAL HA H 1 3.90 0.02 . 1 . . . . . . . . . 4924 1 2 . 1 1 1 1 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . . 4924 1 3 . 1 1 1 1 VAL HG11 H 1 0.92 0.02 . 2 . . . . . . . . . 4924 1 4 . 1 1 1 1 VAL HG12 H 1 0.92 0.02 . 2 . . . . . . . . . 4924 1 5 . 1 1 1 1 VAL HG13 H 1 0.92 0.02 . 2 . . . . . . . . . 4924 1 6 . 1 1 1 1 VAL HG21 H 1 0.99 0.02 . 2 . . . . . . . . . 4924 1 7 . 1 1 1 1 VAL HG22 H 1 0.99 0.02 . 2 . . . . . . . . . 4924 1 8 . 1 1 1 1 VAL HG23 H 1 0.99 0.02 . 2 . . . . . . . . . 4924 1 9 . 1 1 2 2 PHE H H 1 9.05 0.02 . 1 . . . . . . . . . 4924 1 10 . 1 1 2 2 PHE HA H 1 5.06 0.02 . 1 . . . . . . . . . 4924 1 11 . 1 1 2 2 PHE HB2 H 1 2.98 0.02 . 1 . . . . . . . . . 4924 1 12 . 1 1 2 2 PHE HB3 H 1 3.09 0.02 . 1 . . . . . . . . . 4924 1 13 . 1 1 2 2 PHE HD1 H 1 7.30 0.02 . 1 . . . . . . . . . 4924 1 14 . 1 1 2 2 PHE HD2 H 1 7.30 0.02 . 1 . . . . . . . . . 4924 1 15 . 1 1 2 2 PHE HE1 H 1 7.42 0.02 . 1 . . . . . . . . . 4924 1 16 . 1 1 2 2 PHE HE2 H 1 7.42 0.02 . 1 . . . . . . . . . 4924 1 17 . 1 1 3 3 ILE H H 1 8.17 0.02 . 1 . . . . . . . . . 4924 1 18 . 1 1 3 3 ILE HA H 1 4.54 0.02 . 1 . . . . . . . . . 4924 1 19 . 1 1 3 3 ILE HB H 1 1.93 0.02 . 1 . . . . . . . . . 4924 1 20 . 1 1 3 3 ILE HG12 H 1 1.15 0.02 . 2 . . . . . . . . . 4924 1 21 . 1 1 3 3 ILE HG13 H 1 1.24 0.02 . 2 . . . . . . . . . 4924 1 22 . 1 1 3 3 ILE HG21 H 1 0.82 0.02 . 1 . . . . . . . . . 4924 1 23 . 1 1 3 3 ILE HG22 H 1 0.82 0.02 . 1 . . . . . . . . . 4924 1 24 . 1 1 3 3 ILE HG23 H 1 0.82 0.02 . 1 . . . . . . . . . 4924 1 25 . 1 1 3 3 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . . 4924 1 26 . 1 1 3 3 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . . 4924 1 27 . 1 1 3 3 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . . 4924 1 28 . 1 1 4 4 ASN H H 1 8.53 0.02 . 1 . . . . . . . . . 4924 1 29 . 1 1 4 4 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . . 4924 1 30 . 1 1 4 4 ASN HB2 H 1 2.69 0.02 . 1 . . . . . . . . . 4924 1 31 . 1 1 4 4 ASN HB3 H 1 2.91 0.02 . 1 . . . . . . . . . 4924 1 32 . 1 1 4 4 ASN HD21 H 1 6.87 0.02 . 2 . . . . . . . . . 4924 1 33 . 1 1 4 4 ASN HD22 H 1 7.57 0.02 . 2 . . . . . . . . . 4924 1 34 . 1 1 5 5 ALA H H 1 7.78 0.02 . 1 . . . . . . . . . 4924 1 35 . 1 1 5 5 ALA HA H 1 4.43 0.02 . 1 . . . . . . . . . 4924 1 36 . 1 1 5 5 ALA HB1 H 1 1.20 0.02 . 1 . . . . . . . . . 4924 1 37 . 1 1 5 5 ALA HB2 H 1 1.20 0.02 . 1 . . . . . . . . . 4924 1 38 . 1 1 5 5 ALA HB3 H 1 1.20 0.02 . 1 . . . . . . . . . 4924 1 39 . 1 1 6 6 LYS H H 1 8.20 0.02 . 1 . . . . . . . . . 4924 1 40 . 1 1 6 6 LYS HA H 1 4.84 0.02 . 1 . . . . . . . . . 4924 1 41 . 1 1 6 6 LYS HB2 H 1 1.71 0.02 . 2 . . . . . . . . . 4924 1 42 . 1 1 6 6 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 4924 1 43 . 1 1 6 6 LYS HG2 H 1 1.44 0.02 . 1 . . . . . . . . . 4924 1 44 . 1 1 6 6 LYS HG3 H 1 1.44 0.02 . 1 . . . . . . . . . 4924 1 45 . 1 1 6 6 LYS HD2 H 1 1.55 0.02 . 1 . . . . . . . . . 4924 1 46 . 1 1 6 6 LYS HD3 H 1 1.55 0.02 . 1 . . . . . . . . . 4924 1 47 . 1 1 7 7 CYS H H 1 7.93 0.02 . 1 . . . . . . . . . 4924 1 48 . 1 1 7 7 CYS HA H 1 4.86 0.02 . 1 . . . . . . . . . 4924 1 49 . 1 1 7 7 CYS HB2 H 1 3.19 0.02 . 1 . . . . . . . . . 4924 1 50 . 1 1 7 7 CYS HB3 H 1 2.87 0.02 . 1 . . . . . . . . . 4924 1 51 . 1 1 8 8 ARG H H 1 9.06 0.02 . 1 . . . . . . . . . 4924 1 52 . 1 1 8 8 ARG HA H 1 4.46 0.02 . 1 . . . . . . . . . 4924 1 53 . 1 1 8 8 ARG HB2 H 1 1.81 0.02 . 1 . . . . . . . . . 4924 1 54 . 1 1 8 8 ARG HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 4924 1 55 . 1 1 8 8 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . . 4924 1 56 . 1 1 8 8 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . . 4924 1 57 . 1 1 8 8 ARG HD2 H 1 3.23 0.02 . 1 . . . . . . . . . 4924 1 58 . 1 1 8 8 ARG HD3 H 1 3.23 0.02 . 1 . . . . . . . . . 4924 1 59 . 1 1 9 9 GLY H H 1 7.96 0.02 . 1 . . . . . . . . . 4924 1 60 . 1 1 9 9 GLY HA2 H 1 4.44 0.02 . 2 . . . . . . . . . 4924 1 61 . 1 1 9 9 GLY HA3 H 1 4.04 0.02 . 2 . . . . . . . . . 4924 1 62 . 1 1 10 10 SER H H 1 9.08 0.02 . 1 . . . . . . . . . 4924 1 63 . 1 1 10 10 SER HA H 1 4.30 0.02 . 1 . . . . . . . . . 4924 1 64 . 1 1 10 10 SER HB2 H 1 4.04 0.02 . 2 . . . . . . . . . 4924 1 65 . 1 1 10 10 SER HB3 H 1 4.20 0.02 . 2 . . . . . . . . . 4924 1 66 . 1 1 11 11 PRO HA H 1 4.20 0.02 . 1 . . . . . . . . . 4924 1 67 . 1 1 11 11 PRO HB2 H 1 2.17 0.02 . 2 . . . . . . . . . 4924 1 68 . 1 1 11 11 PRO HB3 H 1 2.38 0.02 . 2 . . . . . . . . . 4924 1 69 . 1 1 11 11 PRO HG2 H 1 2.00 0.02 . 2 . . . . . . . . . 4924 1 70 . 1 1 11 11 PRO HG3 H 1 1.85 0.02 . 2 . . . . . . . . . 4924 1 71 . 1 1 11 11 PRO HD2 H 1 3.74 0.02 . 2 . . . . . . . . . 4924 1 72 . 1 1 11 11 PRO HD3 H 1 3.78 0.02 . 2 . . . . . . . . . 4924 1 73 . 1 1 12 12 GLU H H 1 7.89 0.02 . 1 . . . . . . . . . 4924 1 74 . 1 1 12 12 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . . 4924 1 75 . 1 1 12 12 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . . 4924 1 76 . 1 1 12 12 GLU HB3 H 1 2.19 0.02 . 2 . . . . . . . . . 4924 1 77 . 1 1 12 12 GLU HG2 H 1 2.58 0.02 . 2 . . . . . . . . . 4924 1 78 . 1 1 12 12 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . . 4924 1 79 . 1 1 13 13 CYS H H 1 7.82 0.02 . 1 . . . . . . . . . 4924 1 80 . 1 1 13 13 CYS HA H 1 4.64 0.02 . 1 . . . . . . . . . 4924 1 81 . 1 1 13 13 CYS HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 4924 1 82 . 1 1 13 13 CYS HB3 H 1 2.86 0.02 . 2 . . . . . . . . . 4924 1 83 . 1 1 14 14 LEU H H 1 7.60 0.02 . 1 . . . . . . . . . 4924 1 84 . 1 1 14 14 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . . 4924 1 85 . 1 1 14 14 LEU HB2 H 1 2.04 0.02 . 2 . . . . . . . . . 4924 1 86 . 1 1 14 14 LEU HB3 H 1 1.71 0.02 . 2 . . . . . . . . . 4924 1 87 . 1 1 14 14 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . . 4924 1 88 . 1 1 14 14 LEU HD11 H 1 0.97 0.02 . 2 . . . . . . . . . 4924 1 89 . 1 1 14 14 LEU HD12 H 1 0.97 0.02 . 2 . . . . . . . . . 4924 1 90 . 1 1 14 14 LEU HD13 H 1 0.97 0.02 . 2 . . . . . . . . . 4924 1 91 . 1 1 14 14 LEU HD21 H 1 0.77 0.02 . 2 . . . . . . . . . 4924 1 92 . 1 1 14 14 LEU HD22 H 1 0.77 0.02 . 2 . . . . . . . . . 4924 1 93 . 1 1 14 14 LEU HD23 H 1 0.77 0.02 . 2 . . . . . . . . . 4924 1 94 . 1 1 15 15 PRO HA H 1 4.33 0.02 . 1 . . . . . . . . . 4924 1 95 . 1 1 15 15 PRO HB2 H 1 2.05 0.02 . 2 . . . . . . . . . 4924 1 96 . 1 1 15 15 PRO HB3 H 1 2.31 0.02 . 2 . . . . . . . . . 4924 1 97 . 1 1 15 15 PRO HG2 H 1 1.87 0.02 . 2 . . . . . . . . . 4924 1 98 . 1 1 15 15 PRO HG3 H 1 1.72 0.02 . 2 . . . . . . . . . 4924 1 99 . 1 1 15 15 PRO HD2 H 1 3.93 0.02 . 2 . . . . . . . . . 4924 1 100 . 1 1 15 15 PRO HD3 H 1 3.66 0.02 . 2 . . . . . . . . . 4924 1 101 . 1 1 16 16 LYS H H 1 6.41 0.02 . 1 . . . . . . . . . 4924 1 102 . 1 1 16 16 LYS HA H 1 4.13 0.02 . 1 . . . . . . . . . 4924 1 103 . 1 1 16 16 LYS HB2 H 1 1.74 0.02 . 1 . . . . . . . . . 4924 1 104 . 1 1 16 16 LYS HB3 H 1 1.85 0.02 . 1 . . . . . . . . . 4924 1 105 . 1 1 16 16 LYS HG2 H 1 1.52 0.02 . 1 . . . . . . . . . 4924 1 106 . 1 1 16 16 LYS HG3 H 1 1.52 0.02 . 1 . . . . . . . . . 4924 1 107 . 1 1 16 16 LYS HD2 H 1 1.63 0.02 . 1 . . . . . . . . . 4924 1 108 . 1 1 16 16 LYS HD3 H 1 1.63 0.02 . 1 . . . . . . . . . 4924 1 109 . 1 1 17 17 CYS H H 1 8.74 0.02 . 1 . . . . . . . . . 4924 1 110 . 1 1 17 17 CYS HA H 1 4.53 0.02 . 1 . . . . . . . . . 4924 1 111 . 1 1 17 17 CYS HB2 H 1 3.19 0.02 . 2 . . . . . . . . . 4924 1 112 . 1 1 17 17 CYS HB3 H 1 2.94 0.02 . 2 . . . . . . . . . 4924 1 113 . 1 1 18 18 LYS H H 1 8.19 0.02 . 1 . . . . . . . . . 4924 1 114 . 1 1 18 18 LYS HA H 1 3.53 0.02 . 1 . . . . . . . . . 4924 1 115 . 1 1 18 18 LYS HB2 H 1 1.55 0.02 . 1 . . . . . . . . . 4924 1 116 . 1 1 18 18 LYS HB3 H 1 2.00 0.02 . 1 . . . . . . . . . 4924 1 117 . 1 1 18 18 LYS HG2 H 1 1.15 0.02 . 1 . . . . . . . . . 4924 1 118 . 1 1 18 18 LYS HG3 H 1 1.15 0.02 . 1 . . . . . . . . . 4924 1 119 . 1 1 18 18 LYS HD2 H 1 1.39 0.02 . 1 . . . . . . . . . 4924 1 120 . 1 1 18 18 LYS HD3 H 1 1.39 0.02 . 1 . . . . . . . . . 4924 1 121 . 1 1 19 19 GLU H H 1 7.58 0.02 . 1 . . . . . . . . . 4924 1 122 . 1 1 19 19 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . . 4924 1 123 . 1 1 19 19 GLU HB2 H 1 2.14 0.02 . 2 . . . . . . . . . 4924 1 124 . 1 1 19 19 GLU HB3 H 1 2.00 0.02 . 2 . . . . . . . . . 4924 1 125 . 1 1 19 19 GLU HG2 H 1 2.49 0.02 . 2 . . . . . . . . . 4924 1 126 . 1 1 19 19 GLU HG3 H 1 2.53 0.02 . 2 . . . . . . . . . 4924 1 127 . 1 1 20 20 ALA H H 1 7.85 0.02 . 1 . . . . . . . . . 4924 1 128 . 1 1 20 20 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . . 4924 1 129 . 1 1 20 20 ALA HB1 H 1 1.56 0.02 . 1 . . . . . . . . . 4924 1 130 . 1 1 20 20 ALA HB2 H 1 1.56 0.02 . 1 . . . . . . . . . 4924 1 131 . 1 1 20 20 ALA HB3 H 1 1.56 0.02 . 1 . . . . . . . . . 4924 1 132 . 1 1 21 21 ILE H H 1 8.59 0.02 . 1 . . . . . . . . . 4924 1 133 . 1 1 21 21 ILE HA H 1 4.73 0.02 . 1 . . . . . . . . . 4924 1 134 . 1 1 21 21 ILE HB H 1 2.30 0.02 . 1 . . . . . . . . . 4924 1 135 . 1 1 21 21 ILE HG12 H 1 1.21 0.02 . 2 . . . . . . . . . 4924 1 136 . 1 1 21 21 ILE HG13 H 1 1.32 0.02 . 2 . . . . . . . . . 4924 1 137 . 1 1 21 21 ILE HG21 H 1 0.85 0.02 . 1 . . . . . . . . . 4924 1 138 . 1 1 21 21 ILE HG22 H 1 0.85 0.02 . 1 . . . . . . . . . 4924 1 139 . 1 1 21 21 ILE HG23 H 1 0.85 0.02 . 1 . . . . . . . . . 4924 1 140 . 1 1 21 21 ILE HD11 H 1 0.77 0.02 . 1 . . . . . . . . . 4924 1 141 . 1 1 21 21 ILE HD12 H 1 0.77 0.02 . 1 . . . . . . . . . 4924 1 142 . 1 1 21 21 ILE HD13 H 1 0.77 0.02 . 1 . . . . . . . . . 4924 1 143 . 1 1 22 22 GLY H H 1 7.61 0.02 . 1 . . . . . . . . . 4924 1 144 . 1 1 22 22 GLY HA2 H 1 4.35 0.02 . 2 . . . . . . . . . 4924 1 145 . 1 1 22 22 GLY HA3 H 1 3.93 0.02 . 2 . . . . . . . . . 4924 1 146 . 1 1 23 23 LYS H H 1 7.03 0.02 . 1 . . . . . . . . . 4924 1 147 . 1 1 23 23 LYS HA H 1 4.56 0.02 . 2 . . . . . . . . . 4924 1 148 . 1 1 23 23 LYS HB2 H 1 1.66 0.02 . 1 . . . . . . . . . 4924 1 149 . 1 1 23 23 LYS HB3 H 1 1.66 0.02 . 1 . . . . . . . . . 4924 1 150 . 1 1 23 23 LYS HG2 H 1 1.38 0.02 . 1 . . . . . . . . . 4924 1 151 . 1 1 23 23 LYS HG3 H 1 1.38 0.02 . 1 . . . . . . . . . 4924 1 152 . 1 1 23 23 LYS HD2 H 1 1.29 0.02 . 1 . . . . . . . . . 4924 1 153 . 1 1 23 23 LYS HD3 H 1 1.29 0.02 . 1 . . . . . . . . . 4924 1 154 . 1 1 24 24 ALA H H 1 8.61 0.02 . 1 . . . . . . . . . 4924 1 155 . 1 1 24 24 ALA HA H 1 4.53 0.02 . 1 . . . . . . . . . 4924 1 156 . 1 1 24 24 ALA HB1 H 1 1.19 0.02 . 1 . . . . . . . . . 4924 1 157 . 1 1 24 24 ALA HB2 H 1 1.19 0.02 . 1 . . . . . . . . . 4924 1 158 . 1 1 24 24 ALA HB3 H 1 1.19 0.02 . 1 . . . . . . . . . 4924 1 159 . 1 1 25 25 ALA H H 1 7.55 0.02 . 1 . . . . . . . . . 4924 1 160 . 1 1 25 25 ALA HA H 1 4.57 0.02 . 1 . . . . . . . . . 4924 1 161 . 1 1 25 25 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . . 4924 1 162 . 1 1 25 25 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . . 4924 1 163 . 1 1 25 25 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . . 4924 1 164 . 1 1 26 26 GLY H H 1 7.69 0.02 . 1 . . . . . . . . . 4924 1 165 . 1 1 26 26 GLY HA2 H 1 4.13 0.02 . 2 . . . . . . . . . 4924 1 166 . 1 1 26 26 GLY HA3 H 1 4.30 0.02 . 2 . . . . . . . . . 4924 1 167 . 1 1 27 27 LYS H H 1 8.82 0.02 . 1 . . . . . . . . . 4924 1 168 . 1 1 27 27 LYS HA H 1 4.56 0.02 . 1 . . . . . . . . . 4924 1 169 . 1 1 27 27 LYS HB2 H 1 1.70 0.02 . 1 . . . . . . . . . 4924 1 170 . 1 1 27 27 LYS HB3 H 1 1.77 0.02 . 1 . . . . . . . . . 4924 1 171 . 1 1 27 27 LYS HG2 H 1 0.77 0.02 . 1 . . . . . . . . . 4924 1 172 . 1 1 27 27 LYS HG3 H 1 0.77 0.02 . 1 . . . . . . . . . 4924 1 173 . 1 1 27 27 LYS HD2 H 1 1.33 0.02 . 1 . . . . . . . . . 4924 1 174 . 1 1 27 27 LYS HD3 H 1 1.33 0.02 . 1 . . . . . . . . . 4924 1 175 . 1 1 27 27 LYS HE2 H 1 2.92 0.02 . 1 . . . . . . . . . 4924 1 176 . 1 1 27 27 LYS HE3 H 1 2.92 0.02 . 1 . . . . . . . . . 4924 1 177 . 1 1 27 27 LYS HZ1 H 1 6.95 0.02 . 2 . . . . . . . . . 4924 1 178 . 1 1 27 27 LYS HZ2 H 1 6.95 0.02 . 2 . . . . . . . . . 4924 1 179 . 1 1 27 27 LYS HZ3 H 1 6.95 0.02 . 2 . . . . . . . . . 4924 1 180 . 1 1 28 28 CYS H H 1 8.67 0.02 . 1 . . . . . . . . . 4924 1 181 . 1 1 28 28 CYS HA H 1 4.85 0.02 . 1 . . . . . . . . . 4924 1 182 . 1 1 28 28 CYS HB2 H 1 2.64 0.02 . 1 . . . . . . . . . 4924 1 183 . 1 1 28 28 CYS HB3 H 1 2.79 0.02 . 1 . . . . . . . . . 4924 1 184 . 1 1 29 29 MET H H 1 9.20 0.02 . 1 . . . . . . . . . 4924 1 185 . 1 1 29 29 MET HA H 1 4.83 0.02 . 1 . . . . . . . . . 4924 1 186 . 1 1 29 29 MET HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 4924 1 187 . 1 1 29 29 MET HB3 H 1 2.23 0.02 . 2 . . . . . . . . . 4924 1 188 . 1 1 29 29 MET HG2 H 1 2.52 0.02 . 1 . . . . . . . . . 4924 1 189 . 1 1 29 29 MET HG3 H 1 2.52 0.02 . 1 . . . . . . . . . 4924 1 190 . 1 1 30 30 ASN H H 1 9.31 0.02 . 1 . . . . . . . . . 4924 1 191 . 1 1 30 30 ASN HA H 1 4.35 0.02 . 1 . . . . . . . . . 4924 1 192 . 1 1 30 30 ASN HB2 H 1 2.78 0.02 . 2 . . . . . . . . . 4924 1 193 . 1 1 30 30 ASN HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 4924 1 194 . 1 1 31 31 GLY H H 1 7.98 0.02 . 1 . . . . . . . . . 4924 1 195 . 1 1 31 31 GLY HA2 H 1 4.05 0.02 . 2 . . . . . . . . . 4924 1 196 . 1 1 31 31 GLY HA3 H 1 4.15 0.02 . 2 . . . . . . . . . 4924 1 197 . 1 1 32 32 LYS H H 1 7.68 0.02 . 1 . . . . . . . . . 4924 1 198 . 1 1 32 32 LYS HA H 1 5.23 0.02 . 1 . . . . . . . . . 4924 1 199 . 1 1 32 32 LYS HB2 H 1 1.75 0.02 . 1 . . . . . . . . . 4924 1 200 . 1 1 32 32 LYS HB3 H 1 1.97 0.02 . 1 . . . . . . . . . 4924 1 201 . 1 1 32 32 LYS HG2 H 1 1.66 0.02 . 1 . . . . . . . . . 4924 1 202 . 1 1 32 32 LYS HG3 H 1 1.66 0.02 . 1 . . . . . . . . . 4924 1 203 . 1 1 32 32 LYS HD2 H 1 1.47 0.02 . 1 . . . . . . . . . 4924 1 204 . 1 1 32 32 LYS HD3 H 1 1.47 0.02 . 1 . . . . . . . . . 4924 1 205 . 1 1 33 33 CYS H H 1 8.20 0.02 . 1 . . . . . . . . . 4924 1 206 . 1 1 33 33 CYS HA H 1 4.94 0.02 . 1 . . . . . . . . . 4924 1 207 . 1 1 33 33 CYS HB2 H 1 2.53 0.02 . 1 . . . . . . . . . 4924 1 208 . 1 1 33 33 CYS HB3 H 1 2.61 0.02 . 1 . . . . . . . . . 4924 1 209 . 1 1 34 34 LYS H H 1 9.17 0.02 . 1 . . . . . . . . . 4924 1 210 . 1 1 34 34 LYS HA H 1 4.42 0.02 . 1 . . . . . . . . . 4924 1 211 . 1 1 34 34 LYS HB2 H 1 1.57 0.02 . 1 . . . . . . . . . 4924 1 212 . 1 1 34 34 LYS HB3 H 1 1.27 0.02 . 1 . . . . . . . . . 4924 1 213 . 1 1 34 34 LYS HG2 H 1 0.64 0.02 . 2 . . . . . . . . . 4924 1 214 . 1 1 34 34 LYS HG3 H 1 0.82 0.02 . 2 . . . . . . . . . 4924 1 215 . 1 1 34 34 LYS HD2 H 1 1.47 0.02 . 1 . . . . . . . . . 4924 1 216 . 1 1 34 34 LYS HD3 H 1 1.47 0.02 . 1 . . . . . . . . . 4924 1 217 . 1 1 34 34 LYS HE2 H 1 2.70 0.02 . 1 . . . . . . . . . 4924 1 218 . 1 1 34 34 LYS HE3 H 1 2.70 0.02 . 1 . . . . . . . . . 4924 1 219 . 1 1 34 34 LYS HZ1 H 1 6.59 0.02 . 2 . . . . . . . . . 4924 1 220 . 1 1 34 34 LYS HZ2 H 1 6.59 0.02 . 2 . . . . . . . . . 4924 1 221 . 1 1 34 34 LYS HZ3 H 1 6.59 0.02 . 2 . . . . . . . . . 4924 1 222 . 1 1 35 35 CYS H H 1 8.52 0.02 . 1 . . . . . . . . . 4924 1 223 . 1 1 35 35 CYS HA H 1 5.37 0.02 . 1 . . . . . . . . . 4924 1 224 . 1 1 35 35 CYS HB2 H 1 2.30 0.02 . 1 . . . . . . . . . 4924 1 225 . 1 1 35 35 CYS HB3 H 1 3.17 0.02 . 1 . . . . . . . . . 4924 1 226 . 1 1 36 36 TYR H H 1 7.83 0.02 . 1 . . . . . . . . . 4924 1 227 . 1 1 36 36 TYR HA H 1 5.03 0.02 . 1 . . . . . . . . . 4924 1 228 . 1 1 36 36 TYR HB2 H 1 2.65 0.02 . 1 . . . . . . . . . 4924 1 229 . 1 1 36 36 TYR HB3 H 1 3.06 0.02 . 1 . . . . . . . . . 4924 1 230 . 1 1 36 36 TYR HD1 H 1 6.95 0.02 . 1 . . . . . . . . . 4924 1 231 . 1 1 36 36 TYR HD2 H 1 6.95 0.02 . 1 . . . . . . . . . 4924 1 232 . 1 1 36 36 TYR HE1 H 1 6.58 0.02 . 1 . . . . . . . . . 4924 1 233 . 1 1 36 36 TYR HE2 H 1 6.58 0.02 . 1 . . . . . . . . . 4924 1 234 . 1 1 37 37 PRO HA H 1 4.17 0.02 . 1 . . . . . . . . . 4924 1 235 . 1 1 37 37 PRO HB2 H 1 1.96 0.02 . 2 . . . . . . . . . 4924 1 236 . 1 1 37 37 PRO HB3 H 1 2.18 0.02 . 2 . . . . . . . . . 4924 1 237 . 1 1 37 37 PRO HG2 H 1 1.87 0.02 . 1 . . . . . . . . . 4924 1 238 . 1 1 37 37 PRO HG3 H 1 1.87 0.02 . 1 . . . . . . . . . 4924 1 239 . 1 1 37 37 PRO HD2 H 1 3.62 0.02 . 2 . . . . . . . . . 4924 1 240 . 1 1 37 37 PRO HD3 H 1 3.78 0.02 . 2 . . . . . . . . . 4924 1 stop_ save_