data_6389 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6389 _Entry.Title ; Acting on the Number of Molecular Contacts between Maurotoxin and Kv1.2 Channel Impacts Ligand Affinity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-11-15 _Entry.Accession_date 2004-11-15 _Entry.Last_release_date 2004-11-15 _Entry.Original_release_date 2004-11-15 _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 'Solution structure of a butantoxin-maurotoxin chimera.' _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 Sarrah McBarek . . . . 6389 2 Benjamin Chagot . . . . 6389 3 Nicolas Andreotti . . . . 6389 4 Violeta Visan . . . . 6389 5 Pascal Mansuelle . . . . 6389 6 Stephan Grissmer . . . . 6389 7 Mohamed Marrakchi . . . . 6389 8 Mohamed 'El Ayeb' . . . . 6389 9 Francois Sampieri . . . . 6389 10 Herve Darbon . . . . 6389 11 Ziad Fajloun . . . . 6389 12 Michel 'De Waard' . . . . 6389 13 Jean-Marc Sabatier . . . . 6389 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6389 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 208 6389 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-08-22 . original BMRB . 6389 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WT7 'BMRB Entry Tracking System' 6389 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6389 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15971207 _Citation.Full_citation . _Citation.Title ; Increasing the Molecular Contacts between Maurotoxin and Kv1.2 Channel Augments Ligand Affinity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 401 _Citation.Page_last 411 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sarrah M'Barek . . . . 6389 1 2 Benjamin Chagot . . . . 6389 1 3 Nicolas Andreotti . . . . 6389 1 4 Violeta Visan . . . . 6389 1 5 Pascal Mansuelle . . . . 6389 1 6 Stephan Grissmer . . . . 6389 1 7 Mohamed Marrakchi . . . . 6389 1 8 Mohamed 'El Ayeb' . . . . 6389 1 9 Francois Sampieri . . . . 6389 1 10 Herve Darbon . . . . 6389 1 11 Ziad Fajloun . . . . 6389 1 12 Michel 'De Waard' . . . . 6389 1 13 Jean-Marc Sabatier . . . . 6389 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Butantoxin 6389 1 'K+ channels' 6389 1 Maurotoxin 6389 1 'Scorpion toxin' 6389 1 'molecular contacts' 6389 1 'toxin affinity' 6389 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_BuTX-MTX _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_BuTX-MTX _Assembly.Entry_ID 6389 _Assembly.ID 1 _Assembly.Name BuTX-MTX _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 'Butantoxin maurotoxin chimera.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6389 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 BuTX-MTX 1 $BuTX-MTX . . . native . . . . . 6389 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 2 2 SG . 1 . 1 CYS 5 5 SG . . . . . . . . . . . . 6389 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6389 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 6389 1 4 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 6389 1 5 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 6389 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID BuTX-MTX abbreviation 6389 1 BuTX-MTX system 6389 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID toxin 6389 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BuTX-MTX _Entity.Sf_category entity _Entity.Sf_framecode BuTX-MTX _Entity.Entry_ID 6389 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BuTX-MTX _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 ; WCSTCLDLACTGSKDCYAPC RKQTGCPNAKCINKSCKCYG C ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2010-09-19 _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 1WT7 . 'Solution Structure Of Butx-Mtx: A Butantoxin-Maurotoxin Chimera' . . . . . 100.00 41 100.00 100.00 1.75e-14 . . . . 6389 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BuTX-MTX abbreviation 6389 1 BuTX-MTX common 6389 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 . TRP . 6389 1 2 . CYS . 6389 1 3 . SER . 6389 1 4 . THR . 6389 1 5 . CYS . 6389 1 6 . LEU . 6389 1 7 . ASP . 6389 1 8 . LEU . 6389 1 9 . ALA . 6389 1 10 . CYS . 6389 1 11 . THR . 6389 1 12 . GLY . 6389 1 13 . SER . 6389 1 14 . LYS . 6389 1 15 . ASP . 6389 1 16 . CYS . 6389 1 17 . TYR . 6389 1 18 . ALA . 6389 1 19 . PRO . 6389 1 20 . CYS . 6389 1 21 . ARG . 6389 1 22 . LYS . 6389 1 23 . GLN . 6389 1 24 . THR . 6389 1 25 . GLY . 6389 1 26 . CYS . 6389 1 27 . PRO . 6389 1 28 . ASN . 6389 1 29 . ALA . 6389 1 30 . LYS . 6389 1 31 . CYS . 6389 1 32 . ILE . 6389 1 33 . ASN . 6389 1 34 . LYS . 6389 1 35 . SER . 6389 1 36 . CYS . 6389 1 37 . LYS . 6389 1 38 . CYS . 6389 1 39 . TYR . 6389 1 40 . GLY . 6389 1 41 . CYS . 6389 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 . TRP 1 1 6389 1 . CYS 2 2 6389 1 . SER 3 3 6389 1 . THR 4 4 6389 1 . CYS 5 5 6389 1 . LEU 6 6 6389 1 . ASP 7 7 6389 1 . LEU 8 8 6389 1 . ALA 9 9 6389 1 . CYS 10 10 6389 1 . THR 11 11 6389 1 . GLY 12 12 6389 1 . SER 13 13 6389 1 . LYS 14 14 6389 1 . ASP 15 15 6389 1 . CYS 16 16 6389 1 . TYR 17 17 6389 1 . ALA 18 18 6389 1 . PRO 19 19 6389 1 . CYS 20 20 6389 1 . ARG 21 21 6389 1 . LYS 22 22 6389 1 . GLN 23 23 6389 1 . THR 24 24 6389 1 . GLY 25 25 6389 1 . CYS 26 26 6389 1 . PRO 27 27 6389 1 . ASN 28 28 6389 1 . ALA 29 29 6389 1 . LYS 30 30 6389 1 . CYS 31 31 6389 1 . ILE 32 32 6389 1 . ASN 33 33 6389 1 . LYS 34 34 6389 1 . SER 35 35 6389 1 . CYS 36 36 6389 1 . LYS 37 37 6389 1 . CYS 38 38 6389 1 . TYR 39 39 6389 1 . GLY 40 40 6389 1 . CYS 41 41 6389 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 6389 _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 $BuTX-MTX . 6887 organism . 'Tityus serrulatus' scorpion . . Eukaryota Metazoa Tityus serrulatus . . . . . . . . . . . . . 6389 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 6389 _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 $BuTX-MTX . 'chemical synthesis' . . . . . . . . . . . . . . . . 6389 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6389 _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 BuTX-MTX . . . 1 $BuTX-MTX . . . . . mM . . . . 6389 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6389 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3 0 pH 6389 1 temperature 290 0 K 6389 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6389 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 6389 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 6389 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6389 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER DRX . 500 . . . 6389 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 6389 _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 '1H COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6389 1 2 '1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6389 1 3 '1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6389 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6389 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 6389 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6389 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 '1H COSY' 1 $sample_1 . 6389 1 2 '1H TOCSY' 1 $sample_1 . 6389 1 3 '1H NOESY' 1 $sample_1 . 6389 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 TRP HA H 1 4.193 0.000 . . . . . . . . . . . 6389 1 2 . 1 1 1 1 TRP HB2 H 1 3.220 0.000 . . . . . . . . . . . 6389 1 3 . 1 1 1 1 TRP HD1 H 1 7.155 0.004 . . . . . . . . . . . 6389 1 4 . 1 1 1 1 TRP HE1 H 1 10.135 0.000 . . . . . . . . . . . 6389 1 5 . 1 1 2 2 CYS H H 1 8.230 0.051 . . . . . . . . . . . 6389 1 6 . 1 1 2 2 CYS HA H 1 4.377 0.000 . . . . . . . . . . . 6389 1 7 . 1 1 2 2 CYS HB2 H 1 2.975 0.000 . . . . . . . . . . . 6389 1 8 . 1 1 2 2 CYS HB3 H 1 3.234 0.000 . . . . . . . . . . . 6389 1 9 . 1 1 3 3 SER H H 1 8.692 0.000 . . . . . . . . . . . 6389 1 10 . 1 1 3 3 SER HA H 1 3.937 0.001 . . . . . . . . . . . 6389 1 11 . 1 1 3 3 SER HB2 H 1 3.613 0.002 . . . . . . . . . . . 6389 1 12 . 1 1 3 3 SER HB3 H 1 3.800 0.001 . . . . . . . . . . . 6389 1 13 . 1 1 4 4 THR H H 1 7.454 0.000 . . . . . . . . . . . 6389 1 14 . 1 1 4 4 THR HA H 1 4.342 0.001 . . . . . . . . . . . 6389 1 15 . 1 1 4 4 THR HB H 1 4.344 0.000 . . . . . . . . . . . 6389 1 16 . 1 1 4 4 THR HG21 H 1 0.993 0.000 . . . . . . . . . . . 6389 1 17 . 1 1 4 4 THR HG22 H 1 0.993 0.000 . . . . . . . . . . . 6389 1 18 . 1 1 4 4 THR HG23 H 1 0.993 0.000 . . . . . . . . . . . 6389 1 19 . 1 1 5 5 CYS H H 1 7.379 0.002 . . . . . . . . . . . 6389 1 20 . 1 1 5 5 CYS HA H 1 4.494 0.002 . . . . . . . . . . . 6389 1 21 . 1 1 5 5 CYS HB2 H 1 3.056 0.000 . . . . . . . . . . . 6389 1 22 . 1 1 6 6 LEU H H 1 8.021 0.261 . . . . . . . . . . . 6389 1 23 . 1 1 6 6 LEU HA H 1 4.162 0.000 . . . . . . . . . . . 6389 1 24 . 1 1 6 6 LEU HB2 H 1 1.398 0.000 . . . . . . . . . . . 6389 1 25 . 1 1 6 6 LEU HD11 H 1 0.687 0.000 . . . . . . . . . . . 6389 1 26 . 1 1 6 6 LEU HD12 H 1 0.687 0.000 . . . . . . . . . . . 6389 1 27 . 1 1 6 6 LEU HD13 H 1 0.687 0.000 . . . . . . . . . . . 6389 1 28 . 1 1 6 6 LEU HD21 H 1 1.293 0.000 . . . . . . . . . . . 6389 1 29 . 1 1 6 6 LEU HD22 H 1 1.293 0.000 . . . . . . . . . . . 6389 1 30 . 1 1 6 6 LEU HD23 H 1 1.293 0.000 . . . . . . . . . . . 6389 1 31 . 1 1 7 7 ASP H H 1 8.354 0.000 . . . . . . . . . . . 6389 1 32 . 1 1 7 7 ASP HA H 1 4.472 0.000 . . . . . . . . . . . 6389 1 33 . 1 1 7 7 ASP HB2 H 1 2.517 0.000 . . . . . . . . . . . 6389 1 34 . 1 1 7 7 ASP HB3 H 1 2.714 0.000 . . . . . . . . . . . 6389 1 35 . 1 1 8 8 LEU H H 1 8.041 0.000 . . . . . . . . . . . 6389 1 36 . 1 1 8 8 LEU HA H 1 4.252 0.002 . . . . . . . . . . . 6389 1 37 . 1 1 8 8 LEU HB2 H 1 1.313 0.000 . . . . . . . . . . . 6389 1 38 . 1 1 8 8 LEU HD11 H 1 0.712 0.000 . . . . . . . . . . . 6389 1 39 . 1 1 8 8 LEU HD12 H 1 0.712 0.000 . . . . . . . . . . . 6389 1 40 . 1 1 8 8 LEU HD13 H 1 0.712 0.000 . . . . . . . . . . . 6389 1 41 . 1 1 8 8 LEU HD21 H 1 1.410 0.000 . . . . . . . . . . . 6389 1 42 . 1 1 8 8 LEU HD22 H 1 1.410 0.000 . . . . . . . . . . . 6389 1 43 . 1 1 8 8 LEU HD23 H 1 1.410 0.000 . . . . . . . . . . . 6389 1 44 . 1 1 9 9 ALA H H 1 8.025 0.001 . . . . . . . . . . . 6389 1 45 . 1 1 9 9 ALA HA H 1 4.641 0.002 . . . . . . . . . . . 6389 1 46 . 1 1 9 9 ALA HB1 H 1 1.251 0.001 . . . . . . . . . . . 6389 1 47 . 1 1 9 9 ALA HB2 H 1 1.251 0.001 . . . . . . . . . . . 6389 1 48 . 1 1 9 9 ALA HB3 H 1 1.251 0.001 . . . . . . . . . . . 6389 1 49 . 1 1 10 10 CYS H H 1 7.710 0.002 . . . . . . . . . . . 6389 1 50 . 1 1 10 10 CYS HA H 1 4.705 0.001 . . . . . . . . . . . 6389 1 51 . 1 1 10 10 CYS HB2 H 1 2.826 0.002 . . . . . . . . . . . 6389 1 52 . 1 1 10 10 CYS HB3 H 1 3.138 0.002 . . . . . . . . . . . 6389 1 53 . 1 1 11 11 THR H H 1 9.004 0.002 . . . . . . . . . . . 6389 1 54 . 1 1 11 11 THR HA H 1 4.275 0.001 . . . . . . . . . . . 6389 1 55 . 1 1 11 11 THR HB H 1 4.086 0.001 . . . . . . . . . . . 6389 1 56 . 1 1 11 11 THR HG21 H 1 1.033 0.002 . . . . . . . . . . . 6389 1 57 . 1 1 11 11 THR HG22 H 1 1.033 0.002 . . . . . . . . . . . 6389 1 58 . 1 1 11 11 THR HG23 H 1 1.033 0.002 . . . . . . . . . . . 6389 1 59 . 1 1 12 12 GLY H H 1 7.716 0.000 . . . . . . . . . . . 6389 1 60 . 1 1 12 12 GLY HA2 H 1 3.791 0.002 . . . . . . . . . . . 6389 1 61 . 1 1 12 12 GLY HA3 H 1 4.309 0.002 . . . . . . . . . . . 6389 1 62 . 1 1 13 13 SER H H 1 8.975 0.000 . . . . . . . . . . . 6389 1 63 . 1 1 13 13 SER HA H 1 3.594 0.084 . . . . . . . . . . . 6389 1 64 . 1 1 13 13 SER HB2 H 1 3.761 0.000 . . . . . . . . . . . 6389 1 65 . 1 1 14 14 LYS H H 1 7.684 1.837 . . . . . . . . . . . 6389 1 66 . 1 1 14 14 LYS HA H 1 2.827 0.004 . . . . . . . . . . . 6389 1 67 . 1 1 14 14 LYS HB2 H 1 1.498 0.001 . . . . . . . . . . . 6389 1 68 . 1 1 14 14 LYS HB3 H 1 1.580 0.002 . . . . . . . . . . . 6389 1 69 . 1 1 14 14 LYS HG2 H 1 1.159 0.002 . . . . . . . . . . . 6389 1 70 . 1 1 15 15 ASP H H 1 7.232 0.001 . . . . . . . . . . . 6389 1 71 . 1 1 15 15 ASP HA H 1 4.191 0.000 . . . . . . . . . . . 6389 1 72 . 1 1 15 15 ASP HB2 H 1 2.656 0.002 . . . . . . . . . . . 6389 1 73 . 1 1 15 15 ASP HB3 H 1 2.789 0.002 . . . . . . . . . . . 6389 1 74 . 1 1 16 16 CYS H H 1 7.661 0.001 . . . . . . . . . . . 6389 1 75 . 1 1 16 16 CYS HA H 1 4.393 0.000 . . . . . . . . . . . 6389 1 76 . 1 1 16 16 CYS HB2 H 1 2.530 0.000 . . . . . . . . . . . 6389 1 77 . 1 1 16 16 CYS HB3 H 1 2.850 0.000 . . . . . . . . . . . 6389 1 78 . 1 1 17 17 TYR H H 1 6.730 0.000 . . . . . . . . . . . 6389 1 79 . 1 1 17 17 TYR HA H 1 4.817 0.000 . . . . . . . . . . . 6389 1 80 . 1 1 17 17 TYR HB2 H 1 2.874 0.000 . . . . . . . . . . . 6389 1 81 . 1 1 17 17 TYR HB3 H 1 3.068 0.001 . . . . . . . . . . . 6389 1 82 . 1 1 17 17 TYR HD1 H 1 7.082 0.000 . . . . . . . . . . . 6389 1 83 . 1 1 17 17 TYR HE1 H 1 6.683 0.000 . . . . . . . . . . . 6389 1 84 . 1 1 18 18 ALA H H 1 8.980 0.001 . . . . . . . . . . . 6389 1 85 . 1 1 18 18 ALA HA H 1 4.247 0.000 . . . . . . . . . . . 6389 1 86 . 1 1 18 18 ALA HB1 H 1 1.336 0.003 . . . . . . . . . . . 6389 1 87 . 1 1 18 18 ALA HB2 H 1 1.336 0.003 . . . . . . . . . . . 6389 1 88 . 1 1 18 18 ALA HB3 H 1 1.336 0.003 . . . . . . . . . . . 6389 1 89 . 1 1 19 19 PRO HA H 1 4.212 0.000 . . . . . . . . . . . 6389 1 90 . 1 1 19 19 PRO HB2 H 1 1.610 0.000 . . . . . . . . . . . 6389 1 91 . 1 1 19 19 PRO HB3 H 1 2.127 0.000 . . . . . . . . . . . 6389 1 92 . 1 1 19 19 PRO HG2 H 1 1.977 0.000 . . . . . . . . . . . 6389 1 93 . 1 1 19 19 PRO HG3 H 1 2.101 0.000 . . . . . . . . . . . 6389 1 94 . 1 1 19 19 PRO HD2 H 1 3.507 0.001 . . . . . . . . . . . 6389 1 95 . 1 1 20 20 CYS H H 1 8.116 0.001 . . . . . . . . . . . 6389 1 96 . 1 1 20 20 CYS HA H 1 4.493 0.000 . . . . . . . . . . . 6389 1 97 . 1 1 20 20 CYS HB2 H 1 2.884 0.000 . . . . . . . . . . . 6389 1 98 . 1 1 20 20 CYS HB3 H 1 3.338 0.000 . . . . . . . . . . . 6389 1 99 . 1 1 21 21 ARG H H 1 8.646 0.000 . . . . . . . . . . . 6389 1 100 . 1 1 21 21 ARG HA H 1 3.428 0.002 . . . . . . . . . . . 6389 1 101 . 1 1 21 21 ARG HB2 H 1 1.387 0.001 . . . . . . . . . . . 6389 1 102 . 1 1 21 21 ARG HB3 H 1 1.795 0.000 . . . . . . . . . . . 6389 1 103 . 1 1 21 21 ARG HG2 H 1 1.034 0.000 . . . . . . . . . . . 6389 1 104 . 1 1 21 21 ARG HG3 H 1 1.247 0.000 . . . . . . . . . . . 6389 1 105 . 1 1 21 21 ARG HD2 H 1 2.990 0.000 . . . . . . . . . . . 6389 1 106 . 1 1 21 21 ARG HE H 1 7.211 0.000 . . . . . . . . . . . 6389 1 107 . 1 1 22 22 LYS H H 1 7.841 0.044 . . . . . . . . . . . 6389 1 108 . 1 1 22 22 LYS HA H 1 3.849 0.000 . . . . . . . . . . . 6389 1 109 . 1 1 22 22 LYS HB2 H 1 1.748 0.003 . . . . . . . . . . . 6389 1 110 . 1 1 22 22 LYS HB3 H 1 1.850 0.001 . . . . . . . . . . . 6389 1 111 . 1 1 23 23 GLN H H 1 7.747 0.040 . . . . . . . . . . . 6389 1 112 . 1 1 23 23 GLN HA H 1 4.046 0.000 . . . . . . . . . . . 6389 1 113 . 1 1 23 23 GLN HB2 H 1 2.044 0.000 . . . . . . . . . . . 6389 1 114 . 1 1 23 23 GLN HG2 H 1 2.195 0.005 . . . . . . . . . . . 6389 1 115 . 1 1 23 23 GLN HG3 H 1 2.310 0.000 . . . . . . . . . . . 6389 1 116 . 1 1 24 24 THR H H 1 8.189 0.035 . . . . . . . . . . . 6389 1 117 . 1 1 24 24 THR HA H 1 4.580 0.000 . . . . . . . . . . . 6389 1 118 . 1 1 24 24 THR HB H 1 4.229 0.000 . . . . . . . . . . . 6389 1 119 . 1 1 24 24 THR HG21 H 1 0.988 0.000 . . . . . . . . . . . 6389 1 120 . 1 1 24 24 THR HG22 H 1 0.988 0.000 . . . . . . . . . . . 6389 1 121 . 1 1 24 24 THR HG23 H 1 0.988 0.000 . . . . . . . . . . . 6389 1 122 . 1 1 25 25 GLY H H 1 8.089 0.001 . . . . . . . . . . . 6389 1 123 . 1 1 25 25 GLY HA2 H 1 3.601 0.002 . . . . . . . . . . . 6389 1 124 . 1 1 25 25 GLY HA3 H 1 4.560 0.001 . . . . . . . . . . . 6389 1 125 . 1 1 26 26 CYS H H 1 8.149 0.001 . . . . . . . . . . . 6389 1 126 . 1 1 26 26 CYS HA H 1 4.916 0.001 . . . . . . . . . . . 6389 1 127 . 1 1 26 26 CYS HB2 H 1 1.941 0.001 . . . . . . . . . . . 6389 1 128 . 1 1 26 26 CYS HB3 H 1 3.570 0.000 . . . . . . . . . . . 6389 1 129 . 1 1 27 27 PRO HA H 1 4.381 0.003 . . . . . . . . . . . 6389 1 130 . 1 1 27 27 PRO HB2 H 1 1.757 0.001 . . . . . . . . . . . 6389 1 131 . 1 1 27 27 PRO HG2 H 1 1.596 0.001 . . . . . . . . . . . 6389 1 132 . 1 1 27 27 PRO HD2 H 1 3.180 0.000 . . . . . . . . . . . 6389 1 133 . 1 1 27 27 PRO HD3 H 1 3.628 0.001 . . . . . . . . . . . 6389 1 134 . 1 1 28 28 ASN H H 1 7.071 0.001 . . . . . . . . . . . 6389 1 135 . 1 1 28 28 ASN HA H 1 4.179 0.002 . . . . . . . . . . . 6389 1 136 . 1 1 28 28 ASN HB2 H 1 2.622 0.000 . . . . . . . . . . . 6389 1 137 . 1 1 28 28 ASN HB3 H 1 2.673 0.000 . . . . . . . . . . . 6389 1 138 . 1 1 29 29 ALA H H 1 8.105 0.001 . . . . . . . . . . . 6389 1 139 . 1 1 29 29 ALA HA H 1 5.234 0.002 . . . . . . . . . . . 6389 1 140 . 1 1 29 29 ALA HB1 H 1 1.311 0.000 . . . . . . . . . . . 6389 1 141 . 1 1 29 29 ALA HB2 H 1 1.311 0.000 . . . . . . . . . . . 6389 1 142 . 1 1 29 29 ALA HB3 H 1 1.311 0.000 . . . . . . . . . . . 6389 1 143 . 1 1 30 30 LYS H H 1 8.223 0.001 . . . . . . . . . . . 6389 1 144 . 1 1 30 30 LYS HA H 1 4.526 0.000 . . . . . . . . . . . 6389 1 145 . 1 1 30 30 LYS HB2 H 1 1.583 0.000 . . . . . . . . . . . 6389 1 146 . 1 1 30 30 LYS HB3 H 1 1.683 0.001 . . . . . . . . . . . 6389 1 147 . 1 1 30 30 LYS HG2 H 1 1.255 0.000 . . . . . . . . . . . 6389 1 148 . 1 1 30 30 LYS HD2 H 1 1.431 0.000 . . . . . . . . . . . 6389 1 149 . 1 1 31 31 CYS HB2 H 1 2.171 0.004 . . . . . . . . . . . 6389 1 150 . 1 1 31 31 CYS HB3 H 1 2.649 0.002 . . . . . . . . . . . 6389 1 151 . 1 1 32 32 ILE H H 1 8.676 0.000 . . . . . . . . . . . 6389 1 152 . 1 1 32 32 ILE HA H 1 4.129 0.000 . . . . . . . . . . . 6389 1 153 . 1 1 32 32 ILE HB H 1 1.554 0.000 . . . . . . . . . . . 6389 1 154 . 1 1 32 32 ILE HG21 H 1 1.235 0.000 . . . . . . . . . . . 6389 1 155 . 1 1 32 32 ILE HG22 H 1 1.235 0.000 . . . . . . . . . . . 6389 1 156 . 1 1 32 32 ILE HG23 H 1 1.235 0.000 . . . . . . . . . . . 6389 1 157 . 1 1 32 32 ILE HG12 H 1 0.799 0.000 . . . . . . . . . . . 6389 1 158 . 1 1 32 32 ILE HD11 H 1 0.698 0.000 . . . . . . . . . . . 6389 1 159 . 1 1 32 32 ILE HD12 H 1 0.698 0.000 . . . . . . . . . . . 6389 1 160 . 1 1 32 32 ILE HD13 H 1 0.698 0.000 . . . . . . . . . . . 6389 1 161 . 1 1 33 33 ASN H H 1 9.318 0.000 . . . . . . . . . . . 6389 1 162 . 1 1 33 33 ASN HA H 1 4.165 0.000 . . . . . . . . . . . 6389 1 163 . 1 1 33 33 ASN HB2 H 1 2.579 0.000 . . . . . . . . . . . 6389 1 164 . 1 1 33 33 ASN HB3 H 1 2.893 0.000 . . . . . . . . . . . 6389 1 165 . 1 1 34 34 LYS H H 1 8.356 0.000 . . . . . . . . . . . 6389 1 166 . 1 1 34 34 LYS HA H 1 3.764 0.000 . . . . . . . . . . . 6389 1 167 . 1 1 34 34 LYS HB2 H 1 2.003 0.000 . . . . . . . . . . . 6389 1 168 . 1 1 34 34 LYS HB3 H 1 2.091 0.000 . . . . . . . . . . . 6389 1 169 . 1 1 34 34 LYS HG2 H 1 1.209 0.000 . . . . . . . . . . . 6389 1 170 . 1 1 34 34 LYS HE2 H 1 2.842 0.000 . . . . . . . . . . . 6389 1 171 . 1 1 34 34 LYS HZ1 H 1 7.379 0.000 . . . . . . . . . . . 6389 1 172 . 1 1 34 34 LYS HZ2 H 1 7.379 0.000 . . . . . . . . . . . 6389 1 173 . 1 1 34 34 LYS HZ3 H 1 7.379 0.000 . . . . . . . . . . . 6389 1 174 . 1 1 35 35 SER H H 1 7.666 0.003 . . . . . . . . . . . 6389 1 175 . 1 1 35 35 SER HA H 1 5.162 0.002 . . . . . . . . . . . 6389 1 176 . 1 1 35 35 SER HB2 H 1 3.521 0.000 . . . . . . . . . . . 6389 1 177 . 1 1 35 35 SER HB3 H 1 3.617 0.000 . . . . . . . . . . . 6389 1 178 . 1 1 36 36 CYS H H 1 8.697 0.000 . . . . . . . . . . . 6389 1 179 . 1 1 36 36 CYS HA H 1 4.513 0.001 . . . . . . . . . . . 6389 1 180 . 1 1 36 36 CYS HB2 H 1 2.365 0.000 . . . . . . . . . . . 6389 1 181 . 1 1 36 36 CYS HB3 H 1 2.659 0.000 . . . . . . . . . . . 6389 1 182 . 1 1 37 37 LYS H H 1 8.955 0.000 . . . . . . . . . . . 6389 1 183 . 1 1 37 37 LYS HA H 1 4.375 0.000 . . . . . . . . . . . 6389 1 184 . 1 1 37 37 LYS HB2 H 1 1.455 0.000 . . . . . . . . . . . 6389 1 185 . 1 1 37 37 LYS HB3 H 1 1.552 0.000 . . . . . . . . . . . 6389 1 186 . 1 1 37 37 LYS HD2 H 1 1.305 0.000 . . . . . . . . . . . 6389 1 187 . 1 1 37 37 LYS HE2 H 1 2.490 0.000 . . . . . . . . . . . 6389 1 188 . 1 1 37 37 LYS HE3 H 1 2.642 0.000 . . . . . . . . . . . 6389 1 189 . 1 1 37 37 LYS HZ1 H 1 7.323 0.000 . . . . . . . . . . . 6389 1 190 . 1 1 37 37 LYS HZ2 H 1 7.323 0.000 . . . . . . . . . . . 6389 1 191 . 1 1 37 37 LYS HZ3 H 1 7.323 0.000 . . . . . . . . . . . 6389 1 192 . 1 1 38 38 CYS H H 1 8.639 0.001 . . . . . . . . . . . 6389 1 193 . 1 1 38 38 CYS HA H 1 4.680 0.290 . . . . . . . . . . . 6389 1 194 . 1 1 38 38 CYS HB2 H 1 2.492 0.065 . . . . . . . . . . . 6389 1 195 . 1 1 38 38 CYS HB3 H 1 3.330 0.329 . . . . . . . . . . . 6389 1 196 . 1 1 39 39 TYR H H 1 8.104 0.000 . . . . . . . . . . . 6389 1 197 . 1 1 39 39 TYR HA H 1 4.316 0.000 . . . . . . . . . . . 6389 1 198 . 1 1 39 39 TYR HB2 H 1 2.291 0.001 . . . . . . . . . . . 6389 1 199 . 1 1 39 39 TYR HB3 H 1 3.071 0.000 . . . . . . . . . . . 6389 1 200 . 1 1 39 39 TYR HD1 H 1 6.815 0.002 . . . . . . . . . . . 6389 1 201 . 1 1 39 39 TYR HE1 H 1 7.573 0.001 . . . . . . . . . . . 6389 1 202 . 1 1 40 40 GLY H H 1 9.415 0.002 . . . . . . . . . . . 6389 1 203 . 1 1 40 40 GLY HA2 H 1 3.696 0.000 . . . . . . . . . . . 6389 1 204 . 1 1 40 40 GLY HA3 H 1 4.096 0.000 . . . . . . . . . . . 6389 1 205 . 1 1 41 41 CYS H H 1 8.746 0.000 . . . . . . . . . . . 6389 1 206 . 1 1 41 41 CYS HA H 1 4.362 0.000 . . . . . . . . . . . 6389 1 207 . 1 1 41 41 CYS HB2 H 1 2.675 0.000 . . . . . . . . . . . 6389 1 208 . 1 1 41 41 CYS HB3 H 1 3.047 0.000 . . . . . . . . . . . 6389 1 stop_ save_