data_5676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5676 _Entry.Title ; 1H chemical shifts of Pi4, a four disulfide bridged scorpion toxin active on potassium channels ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-01-24 _Entry.Accession_date 2003-01-24 _Entry.Last_release_date 2003-01-24 _Entry.Original_release_date 2003-01-24 _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 J. Guijarro . I. . . 5676 2 S. M'Barek . . . . 5676 3 T. Olamendi-Portugal . . . . 5676 4 F. Gomez-Lagunas . . . . 5676 5 D. Garnier . . . . 5676 6 H. Rochat . . . . 5676 7 L. Possani . D. . . 5676 8 J. Sabatier . M. . . 5676 9 M. Delepierre . . . . 5676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 446 5676 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 . . 2003-09-05 . original BMRB . 5676 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1N8M 'BMRB Entry Tracking System' 5676 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5676 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12919322 _Citation.Full_citation . _Citation.Title ; Synthesis and Characterization of Pi4, a Scorpion Toxin from Pandinus imperator that acts on K+ Channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 270 _Citation.Journal_issue 17 _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 3583 _Citation.Page_last 3592 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. M'Barek . . . . 5676 1 2 A. Mosbah . . . . 5676 1 3 G. Sandoz . . . . 5676 1 4 Z. Fajloun . . . . 5676 1 5 T. Olamendi-Portugal . . . . 5676 1 6 H. Rochat . . . . 5676 1 7 F. Sampieri . . . . 5676 1 8 J. Guijarro . I. . . 5676 1 9 P. Mansuelle . . . . 5676 1 10 M. Delepierre . . . . 5676 1 11 M. 'De Waard' . . . . 5676 1 12 J. Sabatier . M. . . 5676 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disulfide bridge stabilized alpha beta motif' 5676 1 'potassium channel blocker' 5676 1 'scorpion toxin' 5676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pi4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pi4 _Assembly.Entry_ID 5676 _Assembly.ID 1 _Assembly.Name 'Pandinus imperator potassium channel blocking toxin 4' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5676 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 'Pi4 scorpion toxin' 1 $Pi4 . . . native . . . . . 5676 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 6 6 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 5676 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 5676 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 5676 1 4 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 5676 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 1N8M . . . . . . 5676 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Pandinus imperator potassium channel blocking toxin 4' system 5676 1 Pi4 abbreviation 5676 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'potassium channel blocker' 5676 1 toxin 5676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pi4 _Entity.Sf_category entity _Entity.Sf_framecode Pi4 _Entity.Entry_ID 5676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Pi4 scorpion toxin' _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 ; IEAIRCGGSRDCYRPCQKRT GCPNAKCINKTCKCYGCS ; _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 38 _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 4180 _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 1N8M . 'Solution Structure Of Pi4, A Four Disulfide Bridged Scorpion Toxin Active On Potassium Channels' . . . . . 100.00 38 100.00 100.00 7.65e-13 . . . . 5676 1 2 no SWISS-PROT P58498 . 'Potassium channel toxin alpha-KTx 6.4 (Potassium channel-blocking toxin 4) (Pi-4) (Pi4)' . . . . . 100.00 38 100.00 100.00 7.65e-13 . . . . 5676 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Pi4 abbreviation 5676 1 'Pi4 scorpion toxin' common 5676 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 . ILE . 5676 1 2 . GLU . 5676 1 3 . ALA . 5676 1 4 . ILE . 5676 1 5 . ARG . 5676 1 6 . CYS . 5676 1 7 . GLY . 5676 1 8 . GLY . 5676 1 9 . SER . 5676 1 10 . ARG . 5676 1 11 . ASP . 5676 1 12 . CYS . 5676 1 13 . TYR . 5676 1 14 . ARG . 5676 1 15 . PRO . 5676 1 16 . CYS . 5676 1 17 . GLN . 5676 1 18 . LYS . 5676 1 19 . ARG . 5676 1 20 . THR . 5676 1 21 . GLY . 5676 1 22 . CYS . 5676 1 23 . PRO . 5676 1 24 . ASN . 5676 1 25 . ALA . 5676 1 26 . LYS . 5676 1 27 . CYS . 5676 1 28 . ILE . 5676 1 29 . ASN . 5676 1 30 . LYS . 5676 1 31 . THR . 5676 1 32 . CYS . 5676 1 33 . LYS . 5676 1 34 . CYS . 5676 1 35 . TYR . 5676 1 36 . GLY . 5676 1 37 . CYS . 5676 1 38 . SER . 5676 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 . ILE 1 1 5676 1 . GLU 2 2 5676 1 . ALA 3 3 5676 1 . ILE 4 4 5676 1 . ARG 5 5 5676 1 . CYS 6 6 5676 1 . GLY 7 7 5676 1 . GLY 8 8 5676 1 . SER 9 9 5676 1 . ARG 10 10 5676 1 . ASP 11 11 5676 1 . CYS 12 12 5676 1 . TYR 13 13 5676 1 . ARG 14 14 5676 1 . PRO 15 15 5676 1 . CYS 16 16 5676 1 . GLN 17 17 5676 1 . LYS 18 18 5676 1 . ARG 19 19 5676 1 . THR 20 20 5676 1 . GLY 21 21 5676 1 . CYS 22 22 5676 1 . PRO 23 23 5676 1 . ASN 24 24 5676 1 . ALA 25 25 5676 1 . LYS 26 26 5676 1 . CYS 27 27 5676 1 . ILE 28 28 5676 1 . ASN 29 29 5676 1 . LYS 30 30 5676 1 . THR 31 31 5676 1 . CYS 32 32 5676 1 . LYS 33 33 5676 1 . CYS 34 34 5676 1 . TYR 35 35 5676 1 . GLY 36 36 5676 1 . CYS 37 37 5676 1 . SER 38 38 5676 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 5676 _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 $Pi4 . 55084 . . 'Pandinus imperator' Scorpion . . Eukaryota Metazoa Pandinus imperator . . . . . . . . . venom . . . 5676 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 5676 _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 $Pi4 . 'chemical synthesis' . . . . . . . . . . . . . . . ; Pi4 occurs naturally in the venom of Pandinus imperator scorpions, with an amidated C-terminus. It was established by NMR that the structure of the natural toxin extracted from scorpion venom is effectively identical to the structure of the synthetic toxin, which has a carboxylated C-terminus. ; 5676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5676 _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 'Pi4 scorpion toxin' . . . 1 $Pi4 . . 2.5 . . mM . . . . 5676 1 2 'sodium acetate' . . . . . . . 5 . . mM . . . . 5676 1 3 D2O . . . . . . . 10 . . % . . . . 5676 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5676 _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 'Pi4 scorpion toxin' . . . 1 $Pi4 . . 3.2 . . mM . . . . 5676 2 2 'sodium acetate' . . . . . . . 5 . . mM . . . . 5676 2 3 D2O . . . . . . . 100 . . % . . . . 5676 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 5676 _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' 5 0.02 mM 5676 1 pH 4.0 0.1 n/a 5676 1 pressure 1 . atm 5676 1 temperature 303 0.5 K 5676 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 5676 _Sample_condition_list.ID 2 _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' 5 0.02 mM 5676 2 pH* 4.0 0.1 n/a 5676 2 pressure 1 . atm 5676 2 temperature 303 0.5 K 5676 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5676 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1C _Software.DOI . _Software.Details 'Varian Inc., Palo Alto' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5676 1 'raw spectral data processing' 5676 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5676 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version 5.03 _Software.DOI . _Software.Details 'Johnson, B.A. et al. (1994) J. Biomol. NMR 4, 603-614' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5676 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 5676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5676 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 500 . . . 5676 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 5676 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5676 1 2 P-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5676 1 3 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5676 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 5676 _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 . . . . . 5676 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 5676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 5676 1 2 P-COSY 1 $sample_1 . 5676 1 3 '2D TOCSY' 1 $sample_1 . 5676 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 ILE HA H 1 3.86 0.02 . 1 . . . . . . . . . 5676 1 2 . 1 1 1 1 ILE HB H 1 1.92 0.02 . 1 . . . . . . . . . 5676 1 3 . 1 1 1 1 ILE HG12 H 1 1.21 0.02 . 2 . . . . . . . . . 5676 1 4 . 1 1 1 1 ILE HG13 H 1 1.48 0.02 . 2 . . . . . . . . . 5676 1 5 . 1 1 1 1 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . . 5676 1 6 . 1 1 1 1 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . . 5676 1 7 . 1 1 1 1 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . . 5676 1 8 . 1 1 1 1 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 9 . 1 1 1 1 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 10 . 1 1 1 1 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 11 . 1 1 2 2 GLU H H 1 8.61 0.02 . 1 . . . . . . . . . 5676 1 12 . 1 1 2 2 GLU HA H 1 4.39 0.02 . 1 . . . . . . . . . 5676 1 13 . 1 1 2 2 GLU HB2 H 1 1.95 0.02 . 2 . . . . . . . . . 5676 1 14 . 1 1 2 2 GLU HB3 H 1 2.05 0.02 . 2 . . . . . . . . . 5676 1 15 . 1 1 2 2 GLU HG2 H 1 2.43 0.02 . 1 . . . . . . . . . 5676 1 16 . 1 1 2 2 GLU HG3 H 1 2.43 0.02 . 1 . . . . . . . . . 5676 1 17 . 1 1 3 3 ALA H H 1 8.45 0.02 . 1 . . . . . . . . . 5676 1 18 . 1 1 3 3 ALA HA H 1 4.30 0.02 . 1 . . . . . . . . . 5676 1 19 . 1 1 3 3 ALA HB1 H 1 1.34 0.02 . 1 . . . . . . . . . 5676 1 20 . 1 1 3 3 ALA HB2 H 1 1.34 0.02 . 1 . . . . . . . . . 5676 1 21 . 1 1 3 3 ALA HB3 H 1 1.34 0.02 . 1 . . . . . . . . . 5676 1 22 . 1 1 4 4 ILE H H 1 8.68 0.02 . 1 . . . . . . . . . 5676 1 23 . 1 1 4 4 ILE HA H 1 4.08 0.02 . 1 . . . . . . . . . 5676 1 24 . 1 1 4 4 ILE HB H 1 1.41 0.02 . 1 . . . . . . . . . 5676 1 25 . 1 1 4 4 ILE HG12 H 1 1.54 0.02 . 2 . . . . . . . . . 5676 1 26 . 1 1 4 4 ILE HG13 H 1 1.01 0.02 . 2 . . . . . . . . . 5676 1 27 . 1 1 4 4 ILE HG21 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 28 . 1 1 4 4 ILE HG22 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 29 . 1 1 4 4 ILE HG23 H 1 0.89 0.02 . 1 . . . . . . . . . 5676 1 30 . 1 1 4 4 ILE HD11 H 1 0.73 0.02 . 1 . . . . . . . . . 5676 1 31 . 1 1 4 4 ILE HD12 H 1 0.73 0.02 . 1 . . . . . . . . . 5676 1 32 . 1 1 4 4 ILE HD13 H 1 0.73 0.02 . 1 . . . . . . . . . 5676 1 33 . 1 1 5 5 ARG H H 1 8.45 0.02 . 1 . . . . . . . . . 5676 1 34 . 1 1 5 5 ARG HA H 1 4.74 0.02 . 1 . . . . . . . . . 5676 1 35 . 1 1 5 5 ARG HB2 H 1 1.73 0.02 . 2 . . . . . . . . . 5676 1 36 . 1 1 5 5 ARG HB3 H 1 1.80 0.02 . 2 . . . . . . . . . 5676 1 37 . 1 1 5 5 ARG HG2 H 1 1.63 0.02 . 1 . . . . . . . . . 5676 1 38 . 1 1 5 5 ARG HG3 H 1 1.63 0.02 . 1 . . . . . . . . . 5676 1 39 . 1 1 5 5 ARG HD2 H 1 3.19 0.02 . 1 . . . . . . . . . 5676 1 40 . 1 1 5 5 ARG HD3 H 1 3.19 0.02 . 1 . . . . . . . . . 5676 1 41 . 1 1 5 5 ARG HE H 1 7.13 0.02 . 1 . . . . . . . . . 5676 1 42 . 1 1 6 6 CYS H H 1 7.89 0.02 . 1 . . . . . . . . . 5676 1 43 . 1 1 6 6 CYS HA H 1 4.75 0.02 . 1 . . . . . . . . . 5676 1 44 . 1 1 6 6 CYS HB2 H 1 2.94 0.02 . 2 . . . . . . . . . 5676 1 45 . 1 1 6 6 CYS HB3 H 1 3.22 0.02 . 2 . . . . . . . . . 5676 1 46 . 1 1 7 7 GLY H H 1 9.12 0.02 . 1 . . . . . . . . . 5676 1 47 . 1 1 7 7 GLY HA2 H 1 3.68 0.02 . 2 . . . . . . . . . 5676 1 48 . 1 1 7 7 GLY HA3 H 1 4.32 0.02 . 2 . . . . . . . . . 5676 1 49 . 1 1 8 8 GLY H H 1 7.81 0.02 . 1 . . . . . . . . . 5676 1 50 . 1 1 8 8 GLY HA2 H 1 3.98 0.02 . 2 . . . . . . . . . 5676 1 51 . 1 1 8 8 GLY HA3 H 1 4.34 0.02 . 2 . . . . . . . . . 5676 1 52 . 1 1 9 9 SER H H 1 9.10 0.02 . 1 . . . . . . . . . 5676 1 53 . 1 1 9 9 SER HA H 1 3.73 0.02 . 1 . . . . . . . . . 5676 1 54 . 1 1 9 9 SER HB2 H 1 3.91 0.02 . 1 . . . . . . . . . 5676 1 55 . 1 1 9 9 SER HB3 H 1 3.91 0.02 . 1 . . . . . . . . . 5676 1 56 . 1 1 10 10 ARG H H 1 8.53 0.02 . 1 . . . . . . . . . 5676 1 57 . 1 1 10 10 ARG HA H 1 3.05 0.02 . 1 . . . . . . . . . 5676 1 58 . 1 1 10 10 ARG HB2 H 1 1.67 0.02 . 2 . . . . . . . . . 5676 1 59 . 1 1 10 10 ARG HB3 H 1 1.71 0.02 . 2 . . . . . . . . . 5676 1 60 . 1 1 10 10 ARG HG2 H 1 1.56 0.02 . 1 . . . . . . . . . 5676 1 61 . 1 1 10 10 ARG HG3 H 1 1.56 0.02 . 1 . . . . . . . . . 5676 1 62 . 1 1 10 10 ARG HD2 H 1 3.16 0.02 . 1 . . . . . . . . . 5676 1 63 . 1 1 10 10 ARG HD3 H 1 3.16 0.02 . 1 . . . . . . . . . 5676 1 64 . 1 1 10 10 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . . 5676 1 65 . 1 1 11 11 ASP H H 1 7.36 0.02 . 1 . . . . . . . . . 5676 1 66 . 1 1 11 11 ASP HA H 1 4.36 0.02 . 1 . . . . . . . . . 5676 1 67 . 1 1 11 11 ASP HB2 H 1 2.80 0.02 . 2 . . . . . . . . . 5676 1 68 . 1 1 11 11 ASP HB3 H 1 2.93 0.02 . 2 . . . . . . . . . 5676 1 69 . 1 1 12 12 CYS H H 1 7.75 0.02 . 1 . . . . . . . . . 5676 1 70 . 1 1 12 12 CYS HA H 1 4.53 0.02 . 1 . . . . . . . . . 5676 1 71 . 1 1 12 12 CYS HB2 H 1 2.74 0.02 . 2 . . . . . . . . . 5676 1 72 . 1 1 12 12 CYS HB3 H 1 2.99 0.02 . 2 . . . . . . . . . 5676 1 73 . 1 1 13 13 TYR H H 1 6.89 0.02 . 1 . . . . . . . . . 5676 1 74 . 1 1 13 13 TYR HA H 1 4.91 0.02 . 1 . . . . . . . . . 5676 1 75 . 1 1 13 13 TYR HB2 H 1 3.05 0.02 . 2 . . . . . . . . . 5676 1 76 . 1 1 13 13 TYR HB3 H 1 3.28 0.02 . 2 . . . . . . . . . 5676 1 77 . 1 1 13 13 TYR HD1 H 1 7.21 0.02 . 1 . . . . . . . . . 5676 1 78 . 1 1 13 13 TYR HD2 H 1 7.21 0.02 . 1 . . . . . . . . . 5676 1 79 . 1 1 13 13 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . . 5676 1 80 . 1 1 13 13 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . . 5676 1 81 . 1 1 14 14 ARG H H 1 9.05 0.02 . 1 . . . . . . . . . 5676 1 82 . 1 1 14 14 ARG HA H 1 4.39 0.02 . 1 . . . . . . . . . 5676 1 83 . 1 1 14 14 ARG HB2 H 1 1.77 0.02 . 2 . . . . . . . . . 5676 1 84 . 1 1 14 14 ARG HB3 H 1 1.94 0.02 . 2 . . . . . . . . . 5676 1 85 . 1 1 14 14 ARG HG2 H 1 1.67 0.02 . 1 . . . . . . . . . 5676 1 86 . 1 1 14 14 ARG HG3 H 1 1.67 0.02 . 1 . . . . . . . . . 5676 1 87 . 1 1 14 14 ARG HD2 H 1 3.26 0.02 . 1 . . . . . . . . . 5676 1 88 . 1 1 14 14 ARG HD3 H 1 3.26 0.02 . 1 . . . . . . . . . 5676 1 89 . 1 1 14 14 ARG HE H 1 7.21 0.02 . 1 . . . . . . . . . 5676 1 90 . 1 1 15 15 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . . 5676 1 91 . 1 1 15 15 PRO HB2 H 1 1.80 0.02 . 2 . . . . . . . . . 5676 1 92 . 1 1 15 15 PRO HB3 H 1 2.34 0.02 . 2 . . . . . . . . . 5676 1 93 . 1 1 15 15 PRO HG2 H 1 2.12 0.02 . 2 . . . . . . . . . 5676 1 94 . 1 1 15 15 PRO HG3 H 1 2.25 0.02 . 2 . . . . . . . . . 5676 1 95 . 1 1 15 15 PRO HD2 H 1 3.62 0.02 . 2 . . . . . . . . . 5676 1 96 . 1 1 15 15 PRO HD3 H 1 3.69 0.02 . 2 . . . . . . . . . 5676 1 97 . 1 1 16 16 CYS H H 1 8.34 0.02 . 1 . . . . . . . . . 5676 1 98 . 1 1 16 16 CYS HA H 1 4.63 0.02 . 1 . . . . . . . . . 5676 1 99 . 1 1 16 16 CYS HB2 H 1 3.05 0.02 . 2 . . . . . . . . . 5676 1 100 . 1 1 16 16 CYS HB3 H 1 3.55 0.02 . 2 . . . . . . . . . 5676 1 101 . 1 1 17 17 GLN H H 1 8.77 0.02 . 1 . . . . . . . . . 5676 1 102 . 1 1 17 17 GLN HA H 1 3.63 0.02 . 1 . . . . . . . . . 5676 1 103 . 1 1 17 17 GLN HB2 H 1 1.72 0.02 . 2 . . . . . . . . . 5676 1 104 . 1 1 17 17 GLN HB3 H 1 2.29 0.02 . 2 . . . . . . . . . 5676 1 105 . 1 1 17 17 GLN HG2 H 1 1.93 0.02 . 2 . . . . . . . . . 5676 1 106 . 1 1 17 17 GLN HG3 H 1 2.12 0.02 . 2 . . . . . . . . . 5676 1 107 . 1 1 17 17 GLN HE21 H 1 7.26 0.02 . 2 . . . . . . . . . 5676 1 108 . 1 1 17 17 GLN HE22 H 1 6.68 0.02 . 2 . . . . . . . . . 5676 1 109 . 1 1 18 18 LYS H H 1 8.16 0.02 . 1 . . . . . . . . . 5676 1 110 . 1 1 18 18 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . . 5676 1 111 . 1 1 18 18 LYS HB2 H 1 1.85 0.02 . 2 . . . . . . . . . 5676 1 112 . 1 1 18 18 LYS HB3 H 1 1.93 0.02 . 2 . . . . . . . . . 5676 1 113 . 1 1 18 18 LYS HG2 H 1 1.46 0.02 . 2 . . . . . . . . . 5676 1 114 . 1 1 18 18 LYS HG3 H 1 1.51 0.02 . 2 . . . . . . . . . 5676 1 115 . 1 1 18 18 LYS HD2 H 1 1.63 0.02 . 2 . . . . . . . . . 5676 1 116 . 1 1 18 18 LYS HD3 H 1 1.76 0.02 . 2 . . . . . . . . . 5676 1 117 . 1 1 18 18 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . . 5676 1 118 . 1 1 18 18 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . . 5676 1 119 . 1 1 18 18 LYS HZ1 H 1 7.52 0.02 . 1 . . . . . . . . . 5676 1 120 . 1 1 18 18 LYS HZ2 H 1 7.52 0.02 . 1 . . . . . . . . . 5676 1 121 . 1 1 18 18 LYS HZ3 H 1 7.52 0.02 . 1 . . . . . . . . . 5676 1 122 . 1 1 19 19 ARG H H 1 7.63 0.02 . 1 . . . . . . . . . 5676 1 123 . 1 1 19 19 ARG HA H 1 4.24 0.02 . 1 . . . . . . . . . 5676 1 124 . 1 1 19 19 ARG HB2 H 1 1.83 0.02 . 2 . . . . . . . . . 5676 1 125 . 1 1 19 19 ARG HB3 H 1 1.99 0.02 . 2 . . . . . . . . . 5676 1 126 . 1 1 19 19 ARG HG2 H 1 1.71 0.02 . 1 . . . . . . . . . 5676 1 127 . 1 1 19 19 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . . 5676 1 128 . 1 1 19 19 ARG HD2 H 1 3.08 0.02 . 2 . . . . . . . . . 5676 1 129 . 1 1 19 19 ARG HD3 H 1 3.21 0.02 . 2 . . . . . . . . . 5676 1 130 . 1 1 19 19 ARG HE H 1 7.32 0.02 . 1 . . . . . . . . . 5676 1 131 . 1 1 20 20 THR H H 1 8.34 0.02 . 1 . . . . . . . . . 5676 1 132 . 1 1 20 20 THR HA H 1 4.77 0.02 . 1 . . . . . . . . . 5676 1 133 . 1 1 20 20 THR HB H 1 4.46 0.02 . 1 . . . . . . . . . 5676 1 134 . 1 1 20 20 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . . 5676 1 135 . 1 1 20 20 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . . 5676 1 136 . 1 1 20 20 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . . 5676 1 137 . 1 1 21 21 GLY H H 1 8.22 0.02 . 1 . . . . . . . . . 5676 1 138 . 1 1 21 21 GLY HA2 H 1 3.77 0.02 . 2 . . . . . . . . . 5676 1 139 . 1 1 21 21 GLY HA3 H 1 4.75 0.02 . 2 . . . . . . . . . 5676 1 140 . 1 1 22 22 CYS H H 1 8.24 0.02 . 1 . . . . . . . . . 5676 1 141 . 1 1 22 22 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . . 5676 1 142 . 1 1 22 22 CYS HB2 H 1 2.17 0.02 . 2 . . . . . . . . . 5676 1 143 . 1 1 22 22 CYS HB3 H 1 3.69 0.02 . 2 . . . . . . . . . 5676 1 144 . 1 1 23 23 PRO HA H 1 4.55 0.02 . 1 . . . . . . . . . 5676 1 145 . 1 1 23 23 PRO HB2 H 1 1.95 0.02 . 1 . . . . . . . . . 5676 1 146 . 1 1 23 23 PRO HB3 H 1 1.95 0.02 . 1 . . . . . . . . . 5676 1 147 . 1 1 23 23 PRO HG2 H 1 1.71 0.02 . 2 . . . . . . . . . 5676 1 148 . 1 1 23 23 PRO HG3 H 1 1.88 0.02 . 2 . . . . . . . . . 5676 1 149 . 1 1 23 23 PRO HD2 H 1 3.46 0.02 . 2 . . . . . . . . . 5676 1 150 . 1 1 23 23 PRO HD3 H 1 3.70 0.02 . 2 . . . . . . . . . 5676 1 151 . 1 1 24 24 ASN H H 1 7.10 0.02 . 1 . . . . . . . . . 5676 1 152 . 1 1 24 24 ASN HA H 1 4.33 0.02 . 1 . . . . . . . . . 5676 1 153 . 1 1 24 24 ASN HB2 H 1 2.77 0.02 . 2 . . . . . . . . . 5676 1 154 . 1 1 24 24 ASN HB3 H 1 2.84 0.02 . 2 . . . . . . . . . 5676 1 155 . 1 1 24 24 ASN HD21 H 1 7.67 0.02 . 2 . . . . . . . . . 5676 1 156 . 1 1 24 24 ASN HD22 H 1 6.90 0.02 . 2 . . . . . . . . . 5676 1 157 . 1 1 25 25 ALA H H 1 8.19 0.02 . 1 . . . . . . . . . 5676 1 158 . 1 1 25 25 ALA HA H 1 5.32 0.02 . 1 . . . . . . . . . 5676 1 159 . 1 1 25 25 ALA HB1 H 1 1.45 0.02 . 1 . . . . . . . . . 5676 1 160 . 1 1 25 25 ALA HB2 H 1 1.45 0.02 . 1 . . . . . . . . . 5676 1 161 . 1 1 25 25 ALA HB3 H 1 1.45 0.02 . 1 . . . . . . . . . 5676 1 162 . 1 1 26 26 LYS H H 1 8.16 0.02 . 1 . . . . . . . . . 5676 1 163 . 1 1 26 26 LYS HA H 1 4.65 0.02 . 1 . . . . . . . . . 5676 1 164 . 1 1 26 26 LYS HB2 H 1 1.76 0.02 . 2 . . . . . . . . . 5676 1 165 . 1 1 26 26 LYS HB3 H 1 1.85 0.02 . 2 . . . . . . . . . 5676 1 166 . 1 1 26 26 LYS HG2 H 1 1.43 0.02 . 1 . . . . . . . . . 5676 1 167 . 1 1 26 26 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . . 5676 1 168 . 1 1 26 26 LYS HD2 H 1 1.57 0.02 . 1 . . . . . . . . . 5676 1 169 . 1 1 26 26 LYS HD3 H 1 1.57 0.02 . 1 . . . . . . . . . 5676 1 170 . 1 1 26 26 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5676 1 171 . 1 1 26 26 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5676 1 172 . 1 1 27 27 CYS H H 1 8.37 0.02 . 1 . . . . . . . . . 5676 1 173 . 1 1 27 27 CYS HA H 1 4.80 0.02 . 1 . . . . . . . . . 5676 1 174 . 1 1 27 27 CYS HB2 H 1 2.35 0.02 . 2 . . . . . . . . . 5676 1 175 . 1 1 27 27 CYS HB3 H 1 2.82 0.02 . 2 . . . . . . . . . 5676 1 176 . 1 1 28 28 ILE H H 1 8.81 0.02 . 1 . . . . . . . . . 5676 1 177 . 1 1 28 28 ILE HA H 1 4.27 0.02 . 1 . . . . . . . . . 5676 1 178 . 1 1 28 28 ILE HB H 1 1.71 0.02 . 1 . . . . . . . . . 5676 1 179 . 1 1 28 28 ILE HG13 H 1 1.40 0.02 . 2 . . . . . . . . . 5676 1 180 . 1 1 28 28 ILE HG21 H 1 0.85 0.02 . 1 . . . . . . . . . 5676 1 181 . 1 1 28 28 ILE HG22 H 1 0.85 0.02 . 1 . . . . . . . . . 5676 1 182 . 1 1 28 28 ILE HG23 H 1 0.85 0.02 . 1 . . . . . . . . . 5676 1 183 . 1 1 28 28 ILE HD11 H 1 0.94 0.02 . 1 . . . . . . . . . 5676 1 184 . 1 1 28 28 ILE HD12 H 1 0.94 0.02 . 1 . . . . . . . . . 5676 1 185 . 1 1 28 28 ILE HD13 H 1 0.94 0.02 . 1 . . . . . . . . . 5676 1 186 . 1 1 29 29 ASN H H 1 9.37 0.02 . 1 . . . . . . . . . 5676 1 187 . 1 1 29 29 ASN HA H 1 4.33 0.02 . 1 . . . . . . . . . 5676 1 188 . 1 1 29 29 ASN HB2 H 1 2.73 0.02 . 2 . . . . . . . . . 5676 1 189 . 1 1 29 29 ASN HB3 H 1 3.04 0.02 . 2 . . . . . . . . . 5676 1 190 . 1 1 29 29 ASN HD21 H 1 7.54 0.02 . 2 . . . . . . . . . 5676 1 191 . 1 1 29 29 ASN HD22 H 1 6.85 0.02 . 2 . . . . . . . . . 5676 1 192 . 1 1 30 30 LYS H H 1 8.47 0.02 . 1 . . . . . . . . . 5676 1 193 . 1 1 30 30 LYS HA H 1 3.96 0.02 . 1 . . . . . . . . . 5676 1 194 . 1 1 30 30 LYS HB2 H 1 2.14 0.02 . 2 . . . . . . . . . 5676 1 195 . 1 1 30 30 LYS HB3 H 1 2.23 0.02 . 2 . . . . . . . . . 5676 1 196 . 1 1 30 30 LYS HG2 H 1 1.35 0.02 . 1 . . . . . . . . . 5676 1 197 . 1 1 30 30 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . . 5676 1 198 . 1 1 30 30 LYS HD2 H 1 1.65 0.02 . 2 . . . . . . . . . 5676 1 199 . 1 1 30 30 LYS HD3 H 1 1.70 0.02 . 2 . . . . . . . . . 5676 1 200 . 1 1 30 30 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . . 5676 1 201 . 1 1 30 30 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . . 5676 1 202 . 1 1 30 30 LYS HZ1 H 1 7.49 0.02 . 1 . . . . . . . . . 5676 1 203 . 1 1 30 30 LYS HZ2 H 1 7.49 0.02 . 1 . . . . . . . . . 5676 1 204 . 1 1 30 30 LYS HZ3 H 1 7.49 0.02 . 1 . . . . . . . . . 5676 1 205 . 1 1 31 31 THR H H 1 7.72 0.02 . 1 . . . . . . . . . 5676 1 206 . 1 1 31 31 THR HA H 1 5.18 0.02 . 1 . . . . . . . . . 5676 1 207 . 1 1 31 31 THR HB H 1 4.02 0.02 . 1 . . . . . . . . . 5676 1 208 . 1 1 31 31 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . . 5676 1 209 . 1 1 31 31 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . . 5676 1 210 . 1 1 31 31 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . . 5676 1 211 . 1 1 32 32 CYS H H 1 8.90 0.02 . 1 . . . . . . . . . 5676 1 212 . 1 1 32 32 CYS HA H 1 4.68 0.02 . 1 . . . . . . . . . 5676 1 213 . 1 1 32 32 CYS HB2 H 1 2.51 0.02 . 2 . . . . . . . . . 5676 1 214 . 1 1 32 32 CYS HB3 H 1 2.78 0.02 . 2 . . . . . . . . . 5676 1 215 . 1 1 33 33 LYS H H 1 9.19 0.02 . 1 . . . . . . . . . 5676 1 216 . 1 1 33 33 LYS HA H 1 4.46 0.02 . 1 . . . . . . . . . 5676 1 217 . 1 1 33 33 LYS HB2 H 1 1.60 0.02 . 2 . . . . . . . . . 5676 1 218 . 1 1 33 33 LYS HB3 H 1 1.76 0.02 . 2 . . . . . . . . . 5676 1 219 . 1 1 33 33 LYS HG2 H 1 0.88 0.02 . 2 . . . . . . . . . 5676 1 220 . 1 1 33 33 LYS HG3 H 1 0.99 0.02 . 2 . . . . . . . . . 5676 1 221 . 1 1 33 33 LYS HD2 H 1 1.51 0.02 . 1 . . . . . . . . . 5676 1 222 . 1 1 33 33 LYS HD3 H 1 1.51 0.02 . 1 . . . . . . . . . 5676 1 223 . 1 1 33 33 LYS HE2 H 1 2.72 0.02 . 2 . . . . . . . . . 5676 1 224 . 1 1 33 33 LYS HE3 H 1 2.85 0.02 . 2 . . . . . . . . . 5676 1 225 . 1 1 33 33 LYS HZ1 H 1 7.46 0.02 . 1 . . . . . . . . . 5676 1 226 . 1 1 33 33 LYS HZ2 H 1 7.46 0.02 . 1 . . . . . . . . . 5676 1 227 . 1 1 33 33 LYS HZ3 H 1 7.46 0.02 . 1 . . . . . . . . . 5676 1 228 . 1 1 34 34 CYS H H 1 8.60 0.02 . 1 . . . . . . . . . 5676 1 229 . 1 1 34 34 CYS HA H 1 4.93 0.02 . 1 . . . . . . . . . 5676 1 230 . 1 1 34 34 CYS HB2 H 1 2.62 0.02 . 2 . . . . . . . . . 5676 1 231 . 1 1 34 34 CYS HB3 H 1 3.62 0.02 . 2 . . . . . . . . . 5676 1 232 . 1 1 35 35 TYR H H 1 8.25 0.02 . 1 . . . . . . . . . 5676 1 233 . 1 1 35 35 TYR HA H 1 4.42 0.02 . 1 . . . . . . . . . 5676 1 234 . 1 1 35 35 TYR HB2 H 1 2.46 0.02 . 2 . . . . . . . . . 5676 1 235 . 1 1 35 35 TYR HB3 H 1 3.21 0.02 . 2 . . . . . . . . . 5676 1 236 . 1 1 35 35 TYR HD1 H 1 6.96 0.02 . 1 . . . . . . . . . 5676 1 237 . 1 1 35 35 TYR HD2 H 1 6.96 0.02 . 1 . . . . . . . . . 5676 1 238 . 1 1 35 35 TYR HE1 H 1 6.66 0.02 . 1 . . . . . . . . . 5676 1 239 . 1 1 35 35 TYR HE2 H 1 6.66 0.02 . 1 . . . . . . . . . 5676 1 240 . 1 1 36 36 GLY H H 1 9.48 0.02 . 1 . . . . . . . . . 5676 1 241 . 1 1 36 36 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . . 5676 1 242 . 1 1 36 36 GLY HA3 H 1 4.24 0.02 . 2 . . . . . . . . . 5676 1 243 . 1 1 37 37 CYS H H 1 8.79 0.02 . 1 . . . . . . . . . 5676 1 244 . 1 1 37 37 CYS HA H 1 4.67 0.02 . 1 . . . . . . . . . 5676 1 245 . 1 1 37 37 CYS HB2 H 1 2.83 0.02 . 2 . . . . . . . . . 5676 1 246 . 1 1 37 37 CYS HB3 H 1 3.24 0.02 . 2 . . . . . . . . . 5676 1 247 . 1 1 38 38 SER H H 1 8.36 0.02 . 1 . . . . . . . . . 5676 1 248 . 1 1 38 38 SER HA H 1 4.43 0.02 . 1 . . . . . . . . . 5676 1 249 . 1 1 38 38 SER HB2 H 1 3.88 0.02 . 2 . . . . . . . . . 5676 1 250 . 1 1 38 38 SER HB3 H 1 3.91 0.02 . 2 . . . . . . . . . 5676 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5676 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 2 $sample_2 . 5676 2 2 P-COSY 2 $sample_2 . 5676 2 3 '2D TOCSY' 2 $sample_2 . 5676 2 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 ILE HA H 1 3.89 0.02 . 1 . . . . . . . . . 5676 2 2 . 1 1 1 1 ILE HB H 1 1.95 0.02 . 1 . . . . . . . . . 5676 2 3 . 1 1 1 1 ILE HG12 H 1 1.22 0.02 . 2 . . . . . . . . . 5676 2 4 . 1 1 1 1 ILE HG13 H 1 1.51 0.02 . 2 . . . . . . . . . 5676 2 5 . 1 1 1 1 ILE HG21 H 1 0.96 0.02 . 1 . . . . . . . . . 5676 2 6 . 1 1 1 1 ILE HG22 H 1 0.96 0.02 . 1 . . . . . . . . . 5676 2 7 . 1 1 1 1 ILE HG23 H 1 0.96 0.02 . 1 . . . . . . . . . 5676 2 8 . 1 1 1 1 ILE HD11 H 1 0.91 0.02 . 1 . . . . . . . . . 5676 2 9 . 1 1 1 1 ILE HD12 H 1 0.91 0.02 . 1 . . . . . . . . . 5676 2 10 . 1 1 1 1 ILE HD13 H 1 0.91 0.02 . 1 . . . . . . . . . 5676 2 11 . 1 1 2 2 GLU HA H 1 4.41 0.02 . 1 . . . . . . . . . 5676 2 12 . 1 1 2 2 GLU HB2 H 1 1.99 0.02 . 2 . . . . . . . . . 5676 2 13 . 1 1 2 2 GLU HB3 H 1 2.08 0.02 . 2 . . . . . . . . . 5676 2 14 . 1 1 2 2 GLU HG2 H 1 2.47 0.02 . 1 . . . . . . . . . 5676 2 15 . 1 1 2 2 GLU HG3 H 1 2.47 0.02 . 1 . . . . . . . . . 5676 2 16 . 1 1 3 3 ALA HA H 1 4.31 0.02 . 1 . . . . . . . . . 5676 2 17 . 1 1 3 3 ALA HB1 H 1 1.35 0.02 . 1 . . . . . . . . . 5676 2 18 . 1 1 3 3 ALA HB2 H 1 1.35 0.02 . 1 . . . . . . . . . 5676 2 19 . 1 1 3 3 ALA HB3 H 1 1.35 0.02 . 1 . . . . . . . . . 5676 2 20 . 1 1 4 4 ILE HA H 1 4.10 0.02 . 1 . . . . . . . . . 5676 2 21 . 1 1 4 4 ILE HB H 1 1.44 0.02 . 1 . . . . . . . . . 5676 2 22 . 1 1 4 4 ILE HG12 H 1 1.56 0.02 . 2 . . . . . . . . . 5676 2 23 . 1 1 4 4 ILE HG13 H 1 1.03 0.02 . 2 . . . . . . . . . 5676 2 24 . 1 1 4 4 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . . 5676 2 25 . 1 1 4 4 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . . 5676 2 26 . 1 1 4 4 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . . 5676 2 27 . 1 1 4 4 ILE HD11 H 1 0.76 0.02 . 1 . . . . . . . . . 5676 2 28 . 1 1 4 4 ILE HD12 H 1 0.76 0.02 . 1 . . . . . . . . . 5676 2 29 . 1 1 4 4 ILE HD13 H 1 0.76 0.02 . 1 . . . . . . . . . 5676 2 30 . 1 1 5 5 ARG HA H 1 4.75 0.02 . 1 . . . . . . . . . 5676 2 31 . 1 1 5 5 ARG HB2 H 1 1.75 0.02 . 2 . . . . . . . . . 5676 2 32 . 1 1 5 5 ARG HB3 H 1 1.81 0.02 . 2 . . . . . . . . . 5676 2 33 . 1 1 5 5 ARG HG2 H 1 1.65 0.02 . 1 . . . . . . . . . 5676 2 34 . 1 1 5 5 ARG HG3 H 1 1.65 0.02 . 1 . . . . . . . . . 5676 2 35 . 1 1 5 5 ARG HD2 H 1 3.21 0.02 . 1 . . . . . . . . . 5676 2 36 . 1 1 5 5 ARG HD3 H 1 3.21 0.02 . 1 . . . . . . . . . 5676 2 37 . 1 1 6 6 CYS HA H 1 4.76 0.02 . 1 . . . . . . . . . 5676 2 38 . 1 1 6 6 CYS HB2 H 1 2.97 0.02 . 2 . . . . . . . . . 5676 2 39 . 1 1 6 6 CYS HB3 H 1 3.25 0.02 . 2 . . . . . . . . . 5676 2 40 . 1 1 7 7 GLY HA2 H 1 3.69 0.02 . 2 . . . . . . . . . 5676 2 41 . 1 1 7 7 GLY HA3 H 1 4.34 0.02 . 2 . . . . . . . . . 5676 2 42 . 1 1 8 8 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . . 5676 2 43 . 1 1 8 8 GLY HA3 H 1 4.36 0.02 . 2 . . . . . . . . . 5676 2 44 . 1 1 9 9 SER HA H 1 3.76 0.02 . 1 . . . . . . . . . 5676 2 45 . 1 1 9 9 SER HB2 H 1 3.92 0.02 . 1 . . . . . . . . . 5676 2 46 . 1 1 9 9 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . . 5676 2 47 . 1 1 10 10 ARG HA H 1 3.06 0.02 . 1 . . . . . . . . . 5676 2 48 . 1 1 10 10 ARG HB2 H 1 1.68 0.02 . 2 . . . . . . . . . 5676 2 49 . 1 1 10 10 ARG HB3 H 1 1.74 0.02 . 2 . . . . . . . . . 5676 2 50 . 1 1 10 10 ARG HG2 H 1 1.58 0.02 . 1 . . . . . . . . . 5676 2 51 . 1 1 10 10 ARG HG3 H 1 1.58 0.02 . 1 . . . . . . . . . 5676 2 52 . 1 1 10 10 ARG HD2 H 1 3.18 0.02 . 1 . . . . . . . . . 5676 2 53 . 1 1 10 10 ARG HD3 H 1 3.18 0.02 . 1 . . . . . . . . . 5676 2 54 . 1 1 11 11 ASP HA H 1 4.37 0.02 . 1 . . . . . . . . . 5676 2 55 . 1 1 11 11 ASP HB2 H 1 2.81 0.02 . 2 . . . . . . . . . 5676 2 56 . 1 1 11 11 ASP HB3 H 1 2.96 0.02 . 2 . . . . . . . . . 5676 2 57 . 1 1 12 12 CYS HA H 1 4.55 0.02 . 1 . . . . . . . . . 5676 2 58 . 1 1 12 12 CYS HB2 H 1 2.77 0.02 . 2 . . . . . . . . . 5676 2 59 . 1 1 12 12 CYS HB3 H 1 3.02 0.02 . 2 . . . . . . . . . 5676 2 60 . 1 1 13 13 TYR HA H 1 4.93 0.02 . 1 . . . . . . . . . 5676 2 61 . 1 1 13 13 TYR HB2 H 1 3.06 0.02 . 2 . . . . . . . . . 5676 2 62 . 1 1 13 13 TYR HB3 H 1 3.29 0.02 . 2 . . . . . . . . . 5676 2 63 . 1 1 13 13 TYR HD1 H 1 7.23 0.02 . 1 . . . . . . . . . 5676 2 64 . 1 1 13 13 TYR HD2 H 1 7.23 0.02 . 1 . . . . . . . . . 5676 2 65 . 1 1 13 13 TYR HE1 H 1 6.85 0.02 . 1 . . . . . . . . . 5676 2 66 . 1 1 13 13 TYR HE2 H 1 6.85 0.02 . 1 . . . . . . . . . 5676 2 67 . 1 1 14 14 ARG HA H 1 4.40 0.02 . 1 . . . . . . . . . 5676 2 68 . 1 1 14 14 ARG HB2 H 1 1.78 0.02 . 2 . . . . . . . . . 5676 2 69 . 1 1 14 14 ARG HB3 H 1 1.95 0.02 . 2 . . . . . . . . . 5676 2 70 . 1 1 14 14 ARG HG2 H 1 1.70 0.02 . 1 . . . . . . . . . 5676 2 71 . 1 1 14 14 ARG HG3 H 1 1.70 0.02 . 1 . . . . . . . . . 5676 2 72 . 1 1 14 14 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . . 5676 2 73 . 1 1 14 14 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . . 5676 2 74 . 1 1 15 15 PRO HA H 1 4.35 0.02 . 1 . . . . . . . . . 5676 2 75 . 1 1 15 15 PRO HB2 H 1 1.82 0.02 . 2 . . . . . . . . . 5676 2 76 . 1 1 15 15 PRO HB3 H 1 2.35 0.02 . 2 . . . . . . . . . 5676 2 77 . 1 1 15 15 PRO HG2 H 1 2.14 0.02 . 2 . . . . . . . . . 5676 2 78 . 1 1 15 15 PRO HG3 H 1 2.27 0.02 . 2 . . . . . . . . . 5676 2 79 . 1 1 15 15 PRO HD2 H 1 3.63 0.02 . 2 . . . . . . . . . 5676 2 80 . 1 1 15 15 PRO HD3 H 1 3.70 0.02 . 2 . . . . . . . . . 5676 2 81 . 1 1 16 16 CYS HA H 1 4.65 0.02 . 1 . . . . . . . . . 5676 2 82 . 1 1 16 16 CYS HB2 H 1 3.08 0.02 . 2 . . . . . . . . . 5676 2 83 . 1 1 16 16 CYS HB3 H 1 3.58 0.02 . 2 . . . . . . . . . 5676 2 84 . 1 1 17 17 GLN HA H 1 3.65 0.02 . 1 . . . . . . . . . 5676 2 85 . 1 1 17 17 GLN HB2 H 1 1.74 0.02 . 2 . . . . . . . . . 5676 2 86 . 1 1 17 17 GLN HB3 H 1 2.31 0.02 . 2 . . . . . . . . . 5676 2 87 . 1 1 17 17 GLN HG2 H 1 1.96 0.02 . 2 . . . . . . . . . 5676 2 88 . 1 1 17 17 GLN HG3 H 1 2.13 0.02 . 2 . . . . . . . . . 5676 2 89 . 1 1 18 18 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . . 5676 2 90 . 1 1 18 18 LYS HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 5676 2 91 . 1 1 18 18 LYS HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5676 2 92 . 1 1 18 18 LYS HG2 H 1 1.47 0.02 . 2 . . . . . . . . . 5676 2 93 . 1 1 18 18 LYS HG3 H 1 1.53 0.02 . 2 . . . . . . . . . 5676 2 94 . 1 1 18 18 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . . 5676 2 95 . 1 1 18 18 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . . 5676 2 96 . 1 1 18 18 LYS HE2 H 1 2.96 0.02 . 1 . . . . . . . . . 5676 2 97 . 1 1 18 18 LYS HE3 H 1 2.96 0.02 . 1 . . . . . . . . . 5676 2 98 . 1 1 19 19 ARG HA H 1 4.25 0.02 . 1 . . . . . . . . . 5676 2 99 . 1 1 19 19 ARG HB2 H 1 1.84 0.02 . 2 . . . . . . . . . 5676 2 100 . 1 1 19 19 ARG HB3 H 1 2.00 0.02 . 2 . . . . . . . . . 5676 2 101 . 1 1 19 19 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . . 5676 2 102 . 1 1 19 19 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . . 5676 2 103 . 1 1 19 19 ARG HD2 H 1 3.09 0.02 . 2 . . . . . . . . . 5676 2 104 . 1 1 19 19 ARG HD3 H 1 3.22 0.02 . 2 . . . . . . . . . 5676 2 105 . 1 1 20 20 THR HA H 1 4.78 0.02 . 1 . . . . . . . . . 5676 2 106 . 1 1 20 20 THR HB H 1 4.47 0.02 . 1 . . . . . . . . . 5676 2 107 . 1 1 20 20 THR HG21 H 1 1.24 0.02 . 1 . . . . . . . . . 5676 2 108 . 1 1 20 20 THR HG22 H 1 1.24 0.02 . 1 . . . . . . . . . 5676 2 109 . 1 1 20 20 THR HG23 H 1 1.24 0.02 . 1 . . . . . . . . . 5676 2 110 . 1 1 21 21 GLY HA2 H 1 3.79 0.02 . 2 . . . . . . . . . 5676 2 111 . 1 1 21 21 GLY HA3 H 1 4.76 0.02 . 2 . . . . . . . . . 5676 2 112 . 1 1 22 22 CYS HA H 1 5.15 0.02 . 1 . . . . . . . . . 5676 2 113 . 1 1 22 22 CYS HB2 H 1 2.19 0.02 . 2 . . . . . . . . . 5676 2 114 . 1 1 22 22 CYS HB3 H 1 3.70 0.02 . 2 . . . . . . . . . 5676 2 115 . 1 1 23 23 PRO HA H 1 4.57 0.02 . 1 . . . . . . . . . 5676 2 116 . 1 1 23 23 PRO HB2 H 1 1.96 0.02 . 1 . . . . . . . . . 5676 2 117 . 1 1 23 23 PRO HB3 H 1 1.96 0.02 . 1 . . . . . . . . . 5676 2 118 . 1 1 23 23 PRO HG2 H 1 1.73 0.02 . 2 . . . . . . . . . 5676 2 119 . 1 1 23 23 PRO HG3 H 1 1.90 0.02 . 2 . . . . . . . . . 5676 2 120 . 1 1 23 23 PRO HD2 H 1 3.49 0.02 . 2 . . . . . . . . . 5676 2 121 . 1 1 23 23 PRO HD3 H 1 3.72 0.02 . 2 . . . . . . . . . 5676 2 122 . 1 1 24 24 ASN HA H 1 4.34 0.02 . 1 . . . . . . . . . 5676 2 123 . 1 1 24 24 ASN HB2 H 1 2.80 0.02 . 2 . . . . . . . . . 5676 2 124 . 1 1 24 24 ASN HB3 H 1 2.86 0.02 . 2 . . . . . . . . . 5676 2 125 . 1 1 25 25 ALA HA H 1 5.34 0.02 . 1 . . . . . . . . . 5676 2 126 . 1 1 25 25 ALA HB1 H 1 1.47 0.02 . 1 . . . . . . . . . 5676 2 127 . 1 1 25 25 ALA HB2 H 1 1.47 0.02 . 1 . . . . . . . . . 5676 2 128 . 1 1 25 25 ALA HB3 H 1 1.47 0.02 . 1 . . . . . . . . . 5676 2 129 . 1 1 26 26 LYS HA H 1 4.67 0.02 . 1 . . . . . . . . . 5676 2 130 . 1 1 26 26 LYS HB2 H 1 1.78 0.02 . 2 . . . . . . . . . 5676 2 131 . 1 1 26 26 LYS HB3 H 1 1.86 0.02 . 2 . . . . . . . . . 5676 2 132 . 1 1 26 26 LYS HG2 H 1 1.44 0.02 . 1 . . . . . . . . . 5676 2 133 . 1 1 26 26 LYS HG3 H 1 1.44 0.02 . 1 . . . . . . . . . 5676 2 134 . 1 1 26 26 LYS HD2 H 1 1.59 0.02 . 1 . . . . . . . . . 5676 2 135 . 1 1 26 26 LYS HD3 H 1 1.59 0.02 . 1 . . . . . . . . . 5676 2 136 . 1 1 26 26 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . . 5676 2 137 . 1 1 26 26 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . . 5676 2 138 . 1 1 27 27 CYS HA H 1 4.83 0.02 . 1 . . . . . . . . . 5676 2 139 . 1 1 27 27 CYS HB2 H 1 2.37 0.02 . 2 . . . . . . . . . 5676 2 140 . 1 1 27 27 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . . 5676 2 141 . 1 1 28 28 ILE HA H 1 4.29 0.02 . 1 . . . . . . . . . 5676 2 142 . 1 1 28 28 ILE HB H 1 1.73 0.02 . 1 . . . . . . . . . 5676 2 143 . 1 1 28 28 ILE HG13 H 1 1.41 0.02 . 2 . . . . . . . . . 5676 2 144 . 1 1 28 28 ILE HG21 H 1 0.87 0.02 . 1 . . . . . . . . . 5676 2 145 . 1 1 28 28 ILE HG22 H 1 0.87 0.02 . 1 . . . . . . . . . 5676 2 146 . 1 1 28 28 ILE HG23 H 1 0.87 0.02 . 1 . . . . . . . . . 5676 2 147 . 1 1 28 28 ILE HD11 H 1 0.97 0.02 . 1 . . . . . . . . . 5676 2 148 . 1 1 28 28 ILE HD12 H 1 0.97 0.02 . 1 . . . . . . . . . 5676 2 149 . 1 1 28 28 ILE HD13 H 1 0.97 0.02 . 1 . . . . . . . . . 5676 2 150 . 1 1 29 29 ASN HA H 1 4.34 0.02 . 1 . . . . . . . . . 5676 2 151 . 1 1 29 29 ASN HB2 H 1 2.74 0.02 . 2 . . . . . . . . . 5676 2 152 . 1 1 29 29 ASN HB3 H 1 3.05 0.02 . 2 . . . . . . . . . 5676 2 153 . 1 1 30 30 LYS HA H 1 3.99 0.02 . 1 . . . . . . . . . 5676 2 154 . 1 1 30 30 LYS HB2 H 1 2.16 0.02 . 2 . . . . . . . . . 5676 2 155 . 1 1 30 30 LYS HB3 H 1 2.25 0.02 . 2 . . . . . . . . . 5676 2 156 . 1 1 30 30 LYS HG2 H 1 1.38 0.02 . 1 . . . . . . . . . 5676 2 157 . 1 1 30 30 LYS HG3 H 1 1.38 0.02 . 1 . . . . . . . . . 5676 2 158 . 1 1 30 30 LYS HD2 H 1 1.68 0.02 . 2 . . . . . . . . . 5676 2 159 . 1 1 30 30 LYS HD3 H 1 1.72 0.02 . 2 . . . . . . . . . 5676 2 160 . 1 1 30 30 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . . 5676 2 161 . 1 1 30 30 LYS HE3 H 1 3.01 0.02 . 1 . . . . . . . . . 5676 2 162 . 1 1 31 31 THR HA H 1 5.20 0.02 . 1 . . . . . . . . . 5676 2 163 . 1 1 31 31 THR HB H 1 4.03 0.02 . 1 . . . . . . . . . 5676 2 164 . 1 1 31 31 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . . 5676 2 165 . 1 1 31 31 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . . 5676 2 166 . 1 1 31 31 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . . 5676 2 167 . 1 1 32 32 CYS HA H 1 4.70 0.02 . 1 . . . . . . . . . 5676 2 168 . 1 1 32 32 CYS HB2 H 1 2.52 0.02 . 2 . . . . . . . . . 5676 2 169 . 1 1 32 32 CYS HB3 H 1 2.80 0.02 . 2 . . . . . . . . . 5676 2 170 . 1 1 33 33 LYS HA H 1 4.48 0.02 . 1 . . . . . . . . . 5676 2 171 . 1 1 33 33 LYS HB2 H 1 1.62 0.02 . 2 . . . . . . . . . 5676 2 172 . 1 1 33 33 LYS HB3 H 1 1.78 0.02 . 2 . . . . . . . . . 5676 2 173 . 1 1 33 33 LYS HG2 H 1 0.91 0.02 . 2 . . . . . . . . . 5676 2 174 . 1 1 33 33 LYS HG3 H 1 1.01 0.02 . 2 . . . . . . . . . 5676 2 175 . 1 1 33 33 LYS HD2 H 1 1.53 0.02 . 1 . . . . . . . . . 5676 2 176 . 1 1 33 33 LYS HD3 H 1 1.53 0.02 . 1 . . . . . . . . . 5676 2 177 . 1 1 33 33 LYS HE2 H 1 2.73 0.02 . 2 . . . . . . . . . 5676 2 178 . 1 1 33 33 LYS HE3 H 1 2.86 0.02 . 2 . . . . . . . . . 5676 2 179 . 1 1 34 34 CYS HA H 1 4.95 0.02 . 1 . . . . . . . . . 5676 2 180 . 1 1 34 34 CYS HB2 H 1 2.64 0.02 . 2 . . . . . . . . . 5676 2 181 . 1 1 34 34 CYS HB3 H 1 3.65 0.02 . 2 . . . . . . . . . 5676 2 182 . 1 1 35 35 TYR HA H 1 4.44 0.02 . 1 . . . . . . . . . 5676 2 183 . 1 1 35 35 TYR HB2 H 1 2.48 0.02 . 2 . . . . . . . . . 5676 2 184 . 1 1 35 35 TYR HB3 H 1 3.23 0.02 . 2 . . . . . . . . . 5676 2 185 . 1 1 35 35 TYR HD1 H 1 6.98 0.02 . 1 . . . . . . . . . 5676 2 186 . 1 1 35 35 TYR HD2 H 1 6.98 0.02 . 1 . . . . . . . . . 5676 2 187 . 1 1 35 35 TYR HE1 H 1 6.69 0.02 . 1 . . . . . . . . . 5676 2 188 . 1 1 35 35 TYR HE2 H 1 6.69 0.02 . 1 . . . . . . . . . 5676 2 189 . 1 1 36 36 GLY HA2 H 1 3.92 0.02 . 2 . . . . . . . . . 5676 2 190 . 1 1 36 36 GLY HA3 H 1 4.25 0.02 . 2 . . . . . . . . . 5676 2 191 . 1 1 37 37 CYS HA H 1 4.70 0.02 . 1 . . . . . . . . . 5676 2 192 . 1 1 37 37 CYS HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5676 2 193 . 1 1 37 37 CYS HB3 H 1 3.25 0.02 . 2 . . . . . . . . . 5676 2 194 . 1 1 38 38 SER HA H 1 4.48 0.02 . 1 . . . . . . . . . 5676 2 195 . 1 1 38 38 SER HB2 H 1 3.89 0.02 . 2 . . . . . . . . . 5676 2 196 . 1 1 38 38 SER HB3 H 1 3.93 0.02 . 2 . . . . . . . . . 5676 2 stop_ save_