data_17949 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17949 _Entry.Title ; Solution Structure of CssII ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-20 _Entry.Accession_date 2011-09-20 _Entry.Last_release_date 2012-02-01 _Entry.Original_release_date 2012-02-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.Entry_ID 1 F. 'del Rio-Portilla' . . . 17949 2 A. Saucedo . L. . 17949 3 G. Corzo . . . 17949 4 M. Delepierre . . . 17949 5 L. Possani . D. . 17949 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17949 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CS alfa beta' . 17949 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17949 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 413 17949 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 . . 2012-02-01 2011-09-20 original author . 17949 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LJM 'BMRB Entry Tracking System' 17949 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 17949 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22251893 _Citation.Full_citation . _Citation.Title 'Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 Sodium channels.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1824 _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 478 _Citation.Page_last 487 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Alma Saucedo . L. . 17949 1 2 Federico 'Del Rio-Portilla' . . . 17949 1 3 Cristiana Picco . . . 17949 1 4 Georgina Estrada . . . 17949 1 5 Gianfranco Prestipino . . . 17949 1 6 Lourival Possani . D. . 17949 1 7 Muriel Delepierre . . . 17949 1 8 Gerardo Corzo . . . 17949 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17949 _Assembly.ID 1 _Assembly.Name CssII _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 CssII 1 $CssII A . yes native no no . . . 17949 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CssII _Entity.Sf_category entity _Entity.Sf_framecode CssII _Entity.Entry_ID 17949 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MRGSHHHHHHGSIEGRKEGY LVSKSTGCKYECLKLGDNDY CLRECKQQYGKSSGGYCYAF ACWCTHLYEQAVVWPLPNKT CN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9417.726 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 BMRB 17882 . CssII . . . . . 80.49 66 100.00 100.00 5.31e-40 . . . . 17949 1 2 no PDB 2LI7 . "Solution Structure Of Cssii" . . . . . 80.49 67 100.00 100.00 5.44e-40 . . . . 17949 1 3 no PDB 2LJM . "Solution Structure Of Cssii" . . . . . 100.00 82 100.00 100.00 8.67e-53 . . . . 17949 1 4 no SP P08900 . "RecName: Full=Beta-mammal toxin Css2; AltName: Full=Css II; Short=CssII" . . . . . 80.49 66 100.00 100.00 5.31e-40 . . . . 17949 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 . MET . 17949 1 2 . ARG . 17949 1 3 . GLY . 17949 1 4 . SER . 17949 1 5 . HIS . 17949 1 6 . HIS . 17949 1 7 . HIS . 17949 1 8 . HIS . 17949 1 9 . HIS . 17949 1 10 . HIS . 17949 1 11 . GLY . 17949 1 12 . SER . 17949 1 13 . ILE . 17949 1 14 . GLU . 17949 1 15 . GLY . 17949 1 16 . ARG . 17949 1 17 . LYS . 17949 1 18 . GLU . 17949 1 19 . GLY . 17949 1 20 . TYR . 17949 1 21 . LEU . 17949 1 22 . VAL . 17949 1 23 . SER . 17949 1 24 . LYS . 17949 1 25 . SER . 17949 1 26 . THR . 17949 1 27 . GLY . 17949 1 28 . CYS . 17949 1 29 . LYS . 17949 1 30 . TYR . 17949 1 31 . GLU . 17949 1 32 . CYS . 17949 1 33 . LEU . 17949 1 34 . LYS . 17949 1 35 . LEU . 17949 1 36 . GLY . 17949 1 37 . ASP . 17949 1 38 . ASN . 17949 1 39 . ASP . 17949 1 40 . TYR . 17949 1 41 . CYS . 17949 1 42 . LEU . 17949 1 43 . ARG . 17949 1 44 . GLU . 17949 1 45 . CYS . 17949 1 46 . LYS . 17949 1 47 . GLN . 17949 1 48 . GLN . 17949 1 49 . TYR . 17949 1 50 . GLY . 17949 1 51 . LYS . 17949 1 52 . SER . 17949 1 53 . SER . 17949 1 54 . GLY . 17949 1 55 . GLY . 17949 1 56 . TYR . 17949 1 57 . CYS . 17949 1 58 . TYR . 17949 1 59 . ALA . 17949 1 60 . PHE . 17949 1 61 . ALA . 17949 1 62 . CYS . 17949 1 63 . TRP . 17949 1 64 . CYS . 17949 1 65 . THR . 17949 1 66 . HIS . 17949 1 67 . LEU . 17949 1 68 . TYR . 17949 1 69 . GLU . 17949 1 70 . GLN . 17949 1 71 . ALA . 17949 1 72 . VAL . 17949 1 73 . VAL . 17949 1 74 . TRP . 17949 1 75 . PRO . 17949 1 76 . LEU . 17949 1 77 . PRO . 17949 1 78 . ASN . 17949 1 79 . LYS . 17949 1 80 . THR . 17949 1 81 . CYS . 17949 1 82 . ASN . 17949 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 . MET 1 1 17949 1 . ARG 2 2 17949 1 . GLY 3 3 17949 1 . SER 4 4 17949 1 . HIS 5 5 17949 1 . HIS 6 6 17949 1 . HIS 7 7 17949 1 . HIS 8 8 17949 1 . HIS 9 9 17949 1 . HIS 10 10 17949 1 . GLY 11 11 17949 1 . SER 12 12 17949 1 . ILE 13 13 17949 1 . GLU 14 14 17949 1 . GLY 15 15 17949 1 . ARG 16 16 17949 1 . LYS 17 17 17949 1 . GLU 18 18 17949 1 . GLY 19 19 17949 1 . TYR 20 20 17949 1 . LEU 21 21 17949 1 . VAL 22 22 17949 1 . SER 23 23 17949 1 . LYS 24 24 17949 1 . SER 25 25 17949 1 . THR 26 26 17949 1 . GLY 27 27 17949 1 . CYS 28 28 17949 1 . LYS 29 29 17949 1 . TYR 30 30 17949 1 . GLU 31 31 17949 1 . CYS 32 32 17949 1 . LEU 33 33 17949 1 . LYS 34 34 17949 1 . LEU 35 35 17949 1 . GLY 36 36 17949 1 . ASP 37 37 17949 1 . ASN 38 38 17949 1 . ASP 39 39 17949 1 . TYR 40 40 17949 1 . CYS 41 41 17949 1 . LEU 42 42 17949 1 . ARG 43 43 17949 1 . GLU 44 44 17949 1 . CYS 45 45 17949 1 . LYS 46 46 17949 1 . GLN 47 47 17949 1 . GLN 48 48 17949 1 . TYR 49 49 17949 1 . GLY 50 50 17949 1 . LYS 51 51 17949 1 . SER 52 52 17949 1 . SER 53 53 17949 1 . GLY 54 54 17949 1 . GLY 55 55 17949 1 . TYR 56 56 17949 1 . CYS 57 57 17949 1 . TYR 58 58 17949 1 . ALA 59 59 17949 1 . PHE 60 60 17949 1 . ALA 61 61 17949 1 . CYS 62 62 17949 1 . TRP 63 63 17949 1 . CYS 64 64 17949 1 . THR 65 65 17949 1 . HIS 66 66 17949 1 . LEU 67 67 17949 1 . TYR 68 68 17949 1 . GLU 69 69 17949 1 . GLN 70 70 17949 1 . ALA 71 71 17949 1 . VAL 72 72 17949 1 . VAL 73 73 17949 1 . TRP 74 74 17949 1 . PRO 75 75 17949 1 . LEU 76 76 17949 1 . PRO 77 77 17949 1 . ASN 78 78 17949 1 . LYS 79 79 17949 1 . THR 80 80 17949 1 . CYS 81 81 17949 1 . ASN 82 82 17949 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 17949 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CssII . 6881 organism . 'Centruroides suffusus suffusus' 'Mexican scorpion' . . Eukaryota Metazoa Centruroides 'suffusus suffusus' CssII . . . . . . . . . . . . . . . . . Venom . . 17949 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 17949 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CssII . 'purified from natural source' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pQE30 . . . 'Synthetic gene from original scorpion source' . . 17949 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 17949 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'No buffer was used' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O )' _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 'CssII rec' 'natural abundance' . . 1 $CssII . . 1.3 . . mM . . . . 17949 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17949 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17949 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17949 _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' 0 . M 17949 1 pH 3.5 . pH 17949 1 pressure 1 . atm 17949 1 temperature 308 . K 17949 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17949 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 17949 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17949 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17949 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17949 _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 spectrometer_1 Varian Inova . 600 . 1 $citations 17949 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 17949 _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 DQFCOSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17949 1 2 TOCSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17949 1 3 NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17949 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17949 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS as reference' 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1.0 . . . . . . . . . 17949 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17949 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DQFCOSY . . . 17949 1 2 TOCSY . . . 17949 1 3 NOESY . . . 17949 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.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 11 11 GLY HA3 H 1 3.995 0.0005 . 2 . . . A 11 GLY HA3 . 17949 1 2 . 1 1 12 12 SER H H 1 8.268 0.0005 . 1 . . . A 12 SER H . 17949 1 3 . 1 1 12 12 SER HA H 1 4.680 0.0005 . 1 . . . A 12 SER HA . 17949 1 4 . 1 1 12 12 SER HB2 H 1 3.853 0.001 . 2 . . . A 12 SER HB2 . 17949 1 5 . 1 1 12 12 SER HB3 H 1 4.514 0.0005 . 2 . . . A 12 SER HB3 . 17949 1 6 . 1 1 13 13 ILE H H 1 8.220 0.0005 . 1 . . . A 13 ILE H . 17949 1 7 . 1 1 13 13 ILE HA H 1 4.222 0.001 . 1 . . . A 13 ILE HA . 17949 1 8 . 1 1 13 13 ILE HB H 1 1.852 0.0005 . 1 . . . A 13 ILE HB . 17949 1 9 . 1 1 13 13 ILE HG12 H 1 1.149 0.0005 . 2 . . . A 13 ILE HG12 . 17949 1 10 . 1 1 13 13 ILE HG13 H 1 1.428 0.001 . 2 . . . A 13 ILE HG13 . 17949 1 11 . 1 1 13 13 ILE HG21 H 1 0.868 0.001 . 1 . . . A 13 ILE HG21 . 17949 1 12 . 1 1 13 13 ILE HG22 H 1 0.868 0.001 . 1 . . . A 13 ILE HG22 . 17949 1 13 . 1 1 13 13 ILE HG23 H 1 0.868 0.001 . 1 . . . A 13 ILE HG23 . 17949 1 14 . 1 1 13 13 ILE HD11 H 1 0.806 0.0005 . 1 . . . A 13 ILE HD11 . 17949 1 15 . 1 1 13 13 ILE HD12 H 1 0.806 0.0005 . 1 . . . A 13 ILE HD12 . 17949 1 16 . 1 1 13 13 ILE HD13 H 1 0.806 0.0005 . 1 . . . A 13 ILE HD13 . 17949 1 17 . 1 1 14 14 GLU H H 1 8.365 0.0005 . 1 . . . A 14 GLU H . 17949 1 18 . 1 1 14 14 GLU HA H 1 4.352 0.0005 . 1 . . . A 14 GLU HA . 17949 1 19 . 1 1 14 14 GLU HB2 H 1 1.947 0.001 . 2 . . . A 14 GLU HB2 . 17949 1 20 . 1 1 14 14 GLU HB3 H 1 2.030 0.0005 . 2 . . . A 14 GLU HB3 . 17949 1 21 . 1 1 14 14 GLU HG2 H 1 2.299 0.001 . 2 . . . A 14 GLU HG2 . 17949 1 22 . 1 1 14 14 GLU HG3 H 1 2.299 0.001 . 2 . . . A 14 GLU HG3 . 17949 1 23 . 1 1 15 15 GLY H H 1 8.300 0.0005 . 1 . . . A 15 GLY H . 17949 1 24 . 1 1 15 15 GLY HA2 H 1 3.512 0.0005 . 2 . . . A 15 GLY HA2 . 17949 1 25 . 1 1 15 15 GLY HA3 H 1 3.786 0.0005 . 2 . . . A 15 GLY HA3 . 17949 1 26 . 1 1 16 16 ARG H H 1 8.200 0.0005 . 1 . . . A 16 ARG H . 17949 1 27 . 1 1 16 16 ARG HA H 1 4.556 0.0005 . 1 . . . A 16 ARG HA . 17949 1 28 . 1 1 16 16 ARG HB2 H 1 1.660 0.0005 . 2 . . . A 16 ARG HB2 . 17949 1 29 . 1 1 16 16 ARG HB3 H 1 1.864 0.0005 . 2 . . . A 16 ARG HB3 . 17949 1 30 . 1 1 16 16 ARG HG2 H 1 1.485 0.0005 . 2 . . . A 16 ARG HG2 . 17949 1 31 . 1 1 16 16 ARG HG3 H 1 1.485 0.0005 . 2 . . . A 16 ARG HG3 . 17949 1 32 . 1 1 17 17 LYS H H 1 8.446 0.001 . 1 . . . A 17 LYS H . 17949 1 33 . 1 1 17 17 LYS HA H 1 4.337 0.002 . 1 . . . A 17 LYS HA . 17949 1 34 . 1 1 17 17 LYS HB2 H 1 1.462 0.001 . 2 . . . A 17 LYS HB2 . 17949 1 35 . 1 1 17 17 LYS HB3 H 1 1.543 0.0005 . 2 . . . A 17 LYS HB3 . 17949 1 36 . 1 1 17 17 LYS HG2 H 1 0.939 0.0005 . 2 . . . A 17 LYS HG2 . 17949 1 37 . 1 1 17 17 LYS HG3 H 1 0.939 0.0005 . 2 . . . A 17 LYS HG3 . 17949 1 38 . 1 1 17 17 LYS HD2 H 1 1.192 0.0005 . 2 . . . A 17 LYS HD2 . 17949 1 39 . 1 1 17 17 LYS HD3 H 1 1.192 0.0005 . 2 . . . A 17 LYS HD3 . 17949 1 40 . 1 1 18 18 GLU H H 1 7.534 0.005 . 1 . . . A 18 GLU H . 17949 1 41 . 1 1 18 18 GLU HA H 1 4.644 0.003 . 1 . . . A 18 GLU HA . 17949 1 42 . 1 1 18 18 GLU HB2 H 1 1.810 0.001 . 2 . . . A 18 GLU HB2 . 17949 1 43 . 1 1 18 18 GLU HB3 H 1 2.105 0.003 . 2 . . . A 18 GLU HB3 . 17949 1 44 . 1 1 18 18 GLU HG2 H 1 2.205 0.004 . 2 . . . A 18 GLU HG2 . 17949 1 45 . 1 1 18 18 GLU HG3 H 1 2.292 0.004 . 2 . . . A 18 GLU HG3 . 17949 1 46 . 1 1 19 19 GLY H H 1 7.245 0.002 . 1 . . . A 19 GLY H . 17949 1 47 . 1 1 19 19 GLY HA2 H 1 1.765 0.008 . 2 . . . A 19 GLY HA2 . 17949 1 48 . 1 1 19 19 GLY HA3 H 1 3.340 0.005 . 2 . . . A 19 GLY HA3 . 17949 1 49 . 1 1 20 20 TYR H H 1 9.101 0.003 . 1 . . . A 20 TYR H . 17949 1 50 . 1 1 20 20 TYR HA H 1 4.926 0.002 . 1 . . . A 20 TYR HA . 17949 1 51 . 1 1 20 20 TYR HB2 H 1 3.021 0.003 . 2 . . . A 20 TYR HB2 . 17949 1 52 . 1 1 20 20 TYR HB3 H 1 3.150 0.005 . 2 . . . A 20 TYR HB3 . 17949 1 53 . 1 1 20 20 TYR HD1 H 1 7.573 0.003 . 3 . . . A 20 TYR HD1 . 17949 1 54 . 1 1 20 20 TYR HD2 H 1 7.573 0.003 . 3 . . . A 20 TYR HD2 . 17949 1 55 . 1 1 20 20 TYR HE1 H 1 7.333 0.006 . 3 . . . A 20 TYR HE1 . 17949 1 56 . 1 1 20 20 TYR HE2 H 1 7.333 0.006 . 3 . . . A 20 TYR HE2 . 17949 1 57 . 1 1 21 21 LEU H H 1 7.703 0.001 . 1 . . . A 21 LEU H . 17949 1 58 . 1 1 21 21 LEU HA H 1 4.621 0.008 . 1 . . . A 21 LEU HA . 17949 1 59 . 1 1 21 21 LEU HB2 H 1 1.677 0.001 . 2 . . . A 21 LEU HB2 . 17949 1 60 . 1 1 21 21 LEU HB3 H 1 1.841 0.001 . 2 . . . A 21 LEU HB3 . 17949 1 61 . 1 1 21 21 LEU HG H 1 1.359 0.001 . 1 . . . A 21 LEU HG . 17949 1 62 . 1 1 21 21 LEU HD11 H 1 0.608 0.001 . 2 . . . A 21 LEU HD11 . 17949 1 63 . 1 1 21 21 LEU HD12 H 1 0.608 0.001 . 2 . . . A 21 LEU HD12 . 17949 1 64 . 1 1 21 21 LEU HD13 H 1 0.608 0.001 . 2 . . . A 21 LEU HD13 . 17949 1 65 . 1 1 21 21 LEU HD21 H 1 0.069 0.001 . 2 . . . A 21 LEU HD21 . 17949 1 66 . 1 1 21 21 LEU HD22 H 1 0.069 0.001 . 2 . . . A 21 LEU HD22 . 17949 1 67 . 1 1 21 21 LEU HD23 H 1 0.069 0.001 . 2 . . . A 21 LEU HD23 . 17949 1 68 . 1 1 22 22 VAL H H 1 7.049 0.001 . 1 . . . A 22 VAL H . 17949 1 69 . 1 1 22 22 VAL HA H 1 5.228 0.005 . 1 . . . A 22 VAL HA . 17949 1 70 . 1 1 22 22 VAL HB H 1 2.051 0.005 . 1 . . . A 22 VAL HB . 17949 1 71 . 1 1 22 22 VAL HG11 H 1 0.777 0.003 . 2 . . . A 22 VAL HG11 . 17949 1 72 . 1 1 22 22 VAL HG12 H 1 0.777 0.003 . 2 . . . A 22 VAL HG12 . 17949 1 73 . 1 1 22 22 VAL HG13 H 1 0.777 0.003 . 2 . . . A 22 VAL HG13 . 17949 1 74 . 1 1 22 22 VAL HG21 H 1 1.105 0.005 . 2 . . . A 22 VAL HG21 . 17949 1 75 . 1 1 22 22 VAL HG22 H 1 1.105 0.005 . 2 . . . A 22 VAL HG22 . 17949 1 76 . 1 1 22 22 VAL HG23 H 1 1.105 0.005 . 2 . . . A 22 VAL HG23 . 17949 1 77 . 1 1 23 23 SER H H 1 8.356 0.002 . 1 . . . A 23 SER H . 17949 1 78 . 1 1 23 23 SER HA H 1 4.870 0.001 . 1 . . . A 23 SER HA . 17949 1 79 . 1 1 23 23 SER HB2 H 1 3.994 0.001 . 2 . . . A 23 SER HB2 . 17949 1 80 . 1 1 23 23 SER HB3 H 1 4.050 0.003 . 2 . . . A 23 SER HB3 . 17949 1 81 . 1 1 24 24 LYS H H 1 9.212 0.020 . 1 . . . A 24 LYS H . 17949 1 82 . 1 1 24 24 LYS HA H 1 4.083 0.002 . 1 . . . A 24 LYS HA . 17949 1 83 . 1 1 24 24 LYS HB2 H 1 1.852 0.001 . 2 . . . A 24 LYS HB2 . 17949 1 84 . 1 1 24 24 LYS HB3 H 1 1.946 0.001 . 2 . . . A 24 LYS HB3 . 17949 1 85 . 1 1 24 24 LYS HG2 H 1 1.465 0.001 . 2 . . . A 24 LYS HG2 . 17949 1 86 . 1 1 24 24 LYS HG3 H 1 1.672 0.001 . 2 . . . A 24 LYS HG3 . 17949 1 87 . 1 1 24 24 LYS HD2 H 1 1.761 0.001 . 2 . . . A 24 LYS HD2 . 17949 1 88 . 1 1 24 24 LYS HD3 H 1 1.761 0.001 . 2 . . . A 24 LYS HD3 . 17949 1 89 . 1 1 25 25 SER H H 1 8.024 0.002 . 1 . . . A 25 SER H . 17949 1 90 . 1 1 25 25 SER HA H 1 4.440 0.001 . 1 . . . A 25 SER HA . 17949 1 91 . 1 1 25 25 SER HB2 H 1 3.861 0.001 . 2 . . . A 25 SER HB2 . 17949 1 92 . 1 1 25 25 SER HB3 H 1 3.861 0.001 . 2 . . . A 25 SER HB3 . 17949 1 93 . 1 1 26 26 THR H H 1 7.595 0.002 . 1 . . . A 26 THR H . 17949 1 94 . 1 1 26 26 THR HA H 1 4.513 0.0005 . 1 . . . A 26 THR HA . 17949 1 95 . 1 1 26 26 THR HB H 1 4.055 0.0005 . 1 . . . A 26 THR HB . 17949 1 96 . 1 1 26 26 THR HG21 H 1 1.174 0.008 . 1 . . . A 26 THR HG21 . 17949 1 97 . 1 1 26 26 THR HG22 H 1 1.174 0.008 . 1 . . . A 26 THR HG22 . 17949 1 98 . 1 1 26 26 THR HG23 H 1 1.174 0.008 . 1 . . . A 26 THR HG23 . 17949 1 99 . 1 1 27 27 GLY H H 1 8.388 0.001 . 1 . . . A 27 GLY H . 17949 1 100 . 1 1 27 27 GLY HA2 H 1 3.687 0.002 . 2 . . . A 27 GLY HA2 . 17949 1 101 . 1 1 27 27 GLY HA3 H 1 4.214 0.001 . 2 . . . A 27 GLY HA3 . 17949 1 102 . 1 1 28 28 CYS H H 1 8.131 0.001 . 1 . . . A 28 CYS H . 17949 1 103 . 1 1 28 28 CYS HA H 1 4.951 0.001 . 1 . . . A 28 CYS HA . 17949 1 104 . 1 1 28 28 CYS HB2 H 1 2.814 0.001 . 2 . . . A 28 CYS HB2 . 17949 1 105 . 1 1 28 28 CYS HB3 H 1 3.533 0.004 . 2 . . . A 28 CYS HB3 . 17949 1 106 . 1 1 29 29 LYS H H 1 8.302 0.004 . 1 . . . A 29 LYS H . 17949 1 107 . 1 1 29 29 LYS HA H 1 4.583 0.010 . 1 . . . A 29 LYS HA . 17949 1 108 . 1 1 29 29 LYS HB2 H 1 1.769 0.009 . 2 . . . A 29 LYS HB2 . 17949 1 109 . 1 1 29 29 LYS HB3 H 1 1.834 0.005 . 2 . . . A 29 LYS HB3 . 17949 1 110 . 1 1 29 29 LYS HG2 H 1 1.569 0.010 . 2 . . . A 29 LYS HG2 . 17949 1 111 . 1 1 29 29 LYS HG3 H 1 1.569 0.010 . 2 . . . A 29 LYS HG3 . 17949 1 112 . 1 1 29 29 LYS HD2 H 1 1.684 0.004 . 2 . . . A 29 LYS HD2 . 17949 1 113 . 1 1 29 29 LYS HD3 H 1 1.684 0.004 . 2 . . . A 29 LYS HD3 . 17949 1 114 . 1 1 29 29 LYS HE2 H 1 2.863 0.002 . 2 . . . A 29 LYS HE2 . 17949 1 115 . 1 1 29 29 LYS HE3 H 1 2.863 0.002 . 2 . . . A 29 LYS HE3 . 17949 1 116 . 1 1 31 31 GLU H H 1 8.299 0.002 . 1 . . . A 31 GLU H . 17949 1 117 . 1 1 31 31 GLU HA H 1 4.657 0.002 . 1 . . . A 31 GLU HA . 17949 1 118 . 1 1 31 31 GLU HB2 H 1 2.017 0.005 . 2 . . . A 31 GLU HB2 . 17949 1 119 . 1 1 31 31 GLU HG2 H 1 2.283 0.008 . 2 . . . A 31 GLU HG2 . 17949 1 120 . 1 1 31 31 GLU HG3 H 1 2.389 0.006 . 2 . . . A 31 GLU HG3 . 17949 1 121 . 1 1 32 32 CYS H H 1 8.157 0.004 . 1 . . . A 32 CYS H . 17949 1 122 . 1 1 32 32 CYS HA H 1 4.831 0.004 . 1 . . . A 32 CYS HA . 17949 1 123 . 1 1 32 32 CYS HB2 H 1 3.148 0.002 . 2 . . . A 32 CYS HB2 . 17949 1 124 . 1 1 32 32 CYS HB3 H 1 3.300 0.001 . 2 . . . A 32 CYS HB3 . 17949 1 125 . 1 1 33 33 LEU H H 1 8.495 0.007 . 1 . . . A 33 LEU H . 17949 1 126 . 1 1 33 33 LEU HB2 H 1 1.662 0.011 . 2 . . . A 33 LEU HB2 . 17949 1 127 . 1 1 33 33 LEU HB3 H 1 1.662 0.011 . 2 . . . A 33 LEU HB3 . 17949 1 128 . 1 1 33 33 LEU HG H 1 1.557 0.007 . 1 . . . A 33 LEU HG . 17949 1 129 . 1 1 33 33 LEU HD11 H 1 0.815 0.007 . 2 . . . A 33 LEU HD11 . 17949 1 130 . 1 1 33 33 LEU HD12 H 1 0.815 0.007 . 2 . . . A 33 LEU HD12 . 17949 1 131 . 1 1 33 33 LEU HD13 H 1 0.815 0.007 . 2 . . . A 33 LEU HD13 . 17949 1 132 . 1 1 33 33 LEU HD21 H 1 0.856 0.001 . 2 . . . A 33 LEU HD21 . 17949 1 133 . 1 1 33 33 LEU HD22 H 1 0.856 0.001 . 2 . . . A 33 LEU HD22 . 17949 1 134 . 1 1 33 33 LEU HD23 H 1 0.856 0.001 . 2 . . . A 33 LEU HD23 . 17949 1 135 . 1 1 34 34 LYS H H 1 8.445 0.001 . 1 . . . A 34 LYS H . 17949 1 136 . 1 1 34 34 LYS HB2 H 1 1.746 0.001 . 2 . . . A 34 LYS HB2 . 17949 1 137 . 1 1 34 34 LYS HB3 H 1 1.850 0.003 . 2 . . . A 34 LYS HB3 . 17949 1 138 . 1 1 34 34 LYS HG2 H 1 1.550 0.001 . 2 . . . A 34 LYS HG2 . 17949 1 139 . 1 1 34 34 LYS HG3 H 1 1.550 0.001 . 2 . . . A 34 LYS HG3 . 17949 1 140 . 1 1 35 35 LEU H H 1 8.229 0.003 . 1 . . . A 35 LEU H . 17949 1 141 . 1 1 35 35 LEU HA H 1 3.627 0.001 . 1 . . . A 35 LEU HA . 17949 1 142 . 1 1 35 35 LEU HB2 H 1 1.460 0.003 . 2 . . . A 35 LEU HB2 . 17949 1 143 . 1 1 35 35 LEU HB3 H 1 1.695 0.001 . 2 . . . A 35 LEU HB3 . 17949 1 144 . 1 1 35 35 LEU HG H 1 1.359 0.003 . 1 . . . A 35 LEU HG . 17949 1 145 . 1 1 35 35 LEU HD11 H 1 0.066 0.004 . 2 . . . A 35 LEU HD11 . 17949 1 146 . 1 1 35 35 LEU HD12 H 1 0.066 0.004 . 2 . . . A 35 LEU HD12 . 17949 1 147 . 1 1 35 35 LEU HD13 H 1 0.066 0.004 . 2 . . . A 35 LEU HD13 . 17949 1 148 . 1 1 35 35 LEU HD21 H 1 0.695 0.003 . 2 . . . A 35 LEU HD21 . 17949 1 149 . 1 1 35 35 LEU HD22 H 1 0.695 0.003 . 2 . . . A 35 LEU HD22 . 17949 1 150 . 1 1 35 35 LEU HD23 H 1 0.695 0.003 . 2 . . . A 35 LEU HD23 . 17949 1 151 . 1 1 36 36 GLY H H 1 9.039 0.003 . 1 . . . A 36 GLY H . 17949 1 152 . 1 1 36 36 GLY HA2 H 1 3.609 0.001 . 2 . . . A 36 GLY HA2 . 17949 1 153 . 1 1 36 36 GLY HA3 H 1 4.318 0.001 . 2 . . . A 36 GLY HA3 . 17949 1 154 . 1 1 37 37 ASP H H 1 8.511 0.001 . 1 . . . A 37 ASP H . 17949 1 155 . 1 1 37 37 ASP HA H 1 4.620 0.001 . 1 . . . A 37 ASP HA . 17949 1 156 . 1 1 37 37 ASP HB2 H 1 2.633 0.0005 . 2 . . . A 37 ASP HB2 . 17949 1 157 . 1 1 37 37 ASP HB3 H 1 2.736 0.0005 . 2 . . . A 37 ASP HB3 . 17949 1 158 . 1 1 38 38 ASN H H 1 9.114 0.0005 . 1 . . . A 38 ASN H . 17949 1 159 . 1 1 38 38 ASN HA H 1 4.831 0.001 . 1 . . . A 38 ASN HA . 17949 1 160 . 1 1 38 38 ASN HB2 H 1 2.621 0.001 . 2 . . . A 38 ASN HB2 . 17949 1 161 . 1 1 38 38 ASN HB3 H 1 3.000 0.001 . 2 . . . A 38 ASN HB3 . 17949 1 162 . 1 1 39 39 ASP H H 1 9.019 0.0005 . 1 . . . A 39 ASP H . 17949 1 163 . 1 1 39 39 ASP HA H 1 4.526 0.001 . 1 . . . A 39 ASP HA . 17949 1 164 . 1 1 39 39 ASP HB2 H 1 2.752 0.002 . 2 . . . A 39 ASP HB2 . 17949 1 165 . 1 1 39 39 ASP HB3 H 1 2.752 0.002 . 2 . . . A 39 ASP HB3 . 17949 1 166 . 1 1 40 40 TYR H H 1 8.036 0.004 . 1 . . . A 40 TYR H . 17949 1 167 . 1 1 40 40 TYR HA H 1 4.336 0.004 . 1 . . . A 40 TYR HA . 17949 1 168 . 1 1 40 40 TYR HB2 H 1 3.261 0.001 . 2 . . . A 40 TYR HB2 . 17949 1 169 . 1 1 40 40 TYR HB3 H 1 3.428 0.001 . 2 . . . A 40 TYR HB3 . 17949 1 170 . 1 1 40 40 TYR HD1 H 1 7.101 0.003 . 3 . . . A 40 TYR HD1 . 17949 1 171 . 1 1 40 40 TYR HD2 H 1 7.101 0.003 . 3 . . . A 40 TYR HD2 . 17949 1 172 . 1 1 40 40 TYR HE1 H 1 6.862 0.003 . 3 . . . A 40 TYR HE1 . 17949 1 173 . 1 1 40 40 TYR HE2 H 1 6.862 0.003 . 3 . . . A 40 TYR HE2 . 17949 1 174 . 1 1 41 41 CYS H H 1 8.164 0.001 . 1 . . . A 41 CYS H . 17949 1 175 . 1 1 41 41 CYS HA H 1 4.213 0.003 . 1 . . . A 41 CYS HA . 17949 1 176 . 1 1 41 41 CYS HB2 H 1 2.450 0.001 . 2 . . . A 41 CYS HB2 . 17949 1 177 . 1 1 41 41 CYS HB3 H 1 2.724 0.004 . 2 . . . A 41 CYS HB3 . 17949 1 178 . 1 1 42 42 LEU H H 1 8.236 0.003 . 1 . . . A 42 LEU H . 17949 1 179 . 1 1 42 42 LEU HA H 1 3.714 0.004 . 1 . . . A 42 LEU HA . 17949 1 180 . 1 1 42 42 LEU HB2 H 1 1.713 0.007 . 2 . . . A 42 LEU HB2 . 17949 1 181 . 1 1 42 42 LEU HB3 H 1 2.033 0.006 . 2 . . . A 42 LEU HB3 . 17949 1 182 . 1 1 42 42 LEU HG H 1 1.546 0.003 . 1 . . . A 42 LEU HG . 17949 1 183 . 1 1 42 42 LEU HD11 H 1 1.048 0.004 . 2 . . . A 42 LEU HD11 . 17949 1 184 . 1 1 42 42 LEU HD12 H 1 1.048 0.004 . 2 . . . A 42 LEU HD12 . 17949 1 185 . 1 1 42 42 LEU HD13 H 1 1.048 0.004 . 2 . . . A 42 LEU HD13 . 17949 1 186 . 1 1 42 42 LEU HD21 H 1 1.156 0.003 . 2 . . . A 42 LEU HD21 . 17949 1 187 . 1 1 42 42 LEU HD22 H 1 1.156 0.003 . 2 . . . A 42 LEU HD22 . 17949 1 188 . 1 1 42 42 LEU HD23 H 1 1.156 0.003 . 2 . . . A 42 LEU HD23 . 17949 1 189 . 1 1 43 43 ARG H H 1 8.018 0.001 . 1 . . . A 43 ARG H . 17949 1 190 . 1 1 43 43 ARG HA H 1 3.864 0.006 . 1 . . . A 43 ARG HA . 17949 1 191 . 1 1 43 43 ARG HB2 H 1 1.851 0.001 . 2 . . . A 43 ARG HB2 . 17949 1 192 . 1 1 43 43 ARG HB3 H 1 1.944 0.003 . 2 . . . A 43 ARG HB3 . 17949 1 193 . 1 1 43 43 ARG HG2 H 1 1.796 0.009 . 2 . . . A 43 ARG HG2 . 17949 1 194 . 1 1 43 43 ARG HG3 H 1 1.557 0.003 . 2 . . . A 43 ARG HG3 . 17949 1 195 . 1 1 43 43 ARG HD2 H 1 3.215 0.006 . 2 . . . A 43 ARG HD2 . 17949 1 196 . 1 1 43 43 ARG HD3 H 1 3.215 0.006 . 2 . . . A 43 ARG HD3 . 17949 1 197 . 1 1 44 44 GLU H H 1 8.325 0.003 . 1 . . . A 44 GLU H . 17949 1 198 . 1 1 44 44 GLU HA H 1 3.869 0.002 . 1 . . . A 44 GLU HA . 17949 1 199 . 1 1 44 44 GLU HB2 H 1 1.424 0.001 . 2 . . . A 44 GLU HB2 . 17949 1 200 . 1 1 44 44 GLU HB3 H 1 1.666 0.001 . 2 . . . A 44 GLU HB3 . 17949 1 201 . 1 1 45 45 CYS H H 1 8.666 0.002 . 1 . . . A 45 CYS H . 17949 1 202 . 1 1 45 45 CYS HA H 1 4.338 0.004 . 1 . . . A 45 CYS HA . 17949 1 203 . 1 1 45 45 CYS HB2 H 1 2.924 0.006 . 2 . . . A 45 CYS HB2 . 17949 1 204 . 1 1 46 46 LYS H H 1 7.959 0.002 . 1 . . . A 46 LYS H . 17949 1 205 . 1 1 46 46 LYS HB2 H 1 1.822 0.0005 . 2 . . . A 46 LYS HB2 . 17949 1 206 . 1 1 46 46 LYS HD2 H 1 1.702 0.0005 . 2 . . . A 46 LYS HD2 . 17949 1 207 . 1 1 46 46 LYS HD3 H 1 1.702 0.0005 . 2 . . . A 46 LYS HD3 . 17949 1 208 . 1 1 47 47 GLN H H 1 8.230 0.004 . 1 . . . A 47 GLN H . 17949 1 209 . 1 1 47 47 GLN HA H 1 3.904 0.001 . 1 . . . A 47 GLN HA . 17949 1 210 . 1 1 47 47 GLN HB2 H 1 2.355 0.001 . 2 . . . A 47 GLN HB2 . 17949 1 211 . 1 1 47 47 GLN HB3 H 1 2.392 0.002 . 2 . . . A 47 GLN HB3 . 17949 1 212 . 1 1 47 47 GLN HG2 H 1 2.075 0.001 . 2 . . . A 47 GLN HG2 . 17949 1 213 . 1 1 47 47 GLN HG3 H 1 2.099 0.001 . 2 . . . A 47 GLN HG3 . 17949 1 214 . 1 1 48 48 GLN H H 1 7.614 0.004 . 1 . . . A 48 GLN H . 17949 1 215 . 1 1 48 48 GLN HA H 1 4.108 0.001 . 1 . . . A 48 GLN HA . 17949 1 216 . 1 1 48 48 GLN HB2 H 1 1.262 0.001 . 2 . . . A 48 GLN HB2 . 17949 1 217 . 1 1 48 48 GLN HB3 H 1 1.614 0.001 . 2 . . . A 48 GLN HB3 . 17949 1 218 . 1 1 48 48 GLN HG2 H 1 1.626 0.010 . 2 . . . A 48 GLN HG2 . 17949 1 219 . 1 1 48 48 GLN HG3 H 1 1.696 0.003 . 2 . . . A 48 GLN HG3 . 17949 1 220 . 1 1 49 49 TYR H H 1 8.260 0.001 . 1 . . . A 49 TYR H . 17949 1 221 . 1 1 49 49 TYR HA H 1 4.955 0.003 . 1 . . . A 49 TYR HA . 17949 1 222 . 1 1 49 49 TYR HB2 H 1 3.018 0.002 . 2 . . . A 49 TYR HB2 . 17949 1 223 . 1 1 49 49 TYR HB3 H 1 3.305 0.002 . 2 . . . A 49 TYR HB3 . 17949 1 224 . 1 1 49 49 TYR HD1 H 1 7.228 0.001 . 3 . . . A 49 TYR HD1 . 17949 1 225 . 1 1 49 49 TYR HD2 H 1 7.228 0.001 . 3 . . . A 49 TYR HD2 . 17949 1 226 . 1 1 50 50 GLY H H 1 7.705 0.001 . 1 . . . A 50 GLY H . 17949 1 227 . 1 1 50 50 GLY HA2 H 1 3.913 0.0005 . 2 . . . A 50 GLY HA2 . 17949 1 228 . 1 1 50 50 GLY HA3 H 1 4.931 0.0005 . 2 . . . A 50 GLY HA3 . 17949 1 229 . 1 1 51 51 LYS H H 1 8.621 0.004 . 1 . . . A 51 LYS H . 17949 1 230 . 1 1 51 51 LYS HA H 1 3.883 0.002 . 1 . . . A 51 LYS HA . 17949 1 231 . 1 1 51 51 LYS HB2 H 1 1.951 0.002 . 2 . . . A 51 LYS HB2 . 17949 1 232 . 1 1 51 51 LYS HB3 H 1 1.951 0.002 . 2 . . . A 51 LYS HB3 . 17949 1 233 . 1 1 51 51 LYS HG2 H 1 1.540 0.001 . 2 . . . A 51 LYS HG2 . 17949 1 234 . 1 1 51 51 LYS HG3 H 1 1.540 0.001 . 2 . . . A 51 LYS HG3 . 17949 1 235 . 1 1 51 51 LYS HD2 H 1 1.708 0.011 . 2 . . . A 51 LYS HD2 . 17949 1 236 . 1 1 51 51 LYS HD3 H 1 1.708 0.011 . 2 . . . A 51 LYS HD3 . 17949 1 237 . 1 1 51 51 LYS HE2 H 1 3.008 0.011 . 2 . . . A 51 LYS HE2 . 17949 1 238 . 1 1 51 51 LYS HE3 H 1 3.008 0.011 . 2 . . . A 51 LYS HE3 . 17949 1 239 . 1 1 52 52 SER H H 1 8.436 0.003 . 1 . . . A 52 SER H . 17949 1 240 . 1 1 52 52 SER HA H 1 4.510 0.014 . 1 . . . A 52 SER HA . 17949 1 241 . 1 1 52 52 SER HB2 H 1 3.952 0.011 . 2 . . . A 52 SER HB2 . 17949 1 242 . 1 1 52 52 SER HB3 H 1 4.061 0.001 . 2 . . . A 52 SER HB3 . 17949 1 243 . 1 1 53 53 SER H H 1 7.884 0.003 . 1 . . . A 53 SER H . 17949 1 244 . 1 1 53 53 SER HA H 1 4.637 0.005 . 1 . . . A 53 SER HA . 17949 1 245 . 1 1 53 53 SER HB2 H 1 3.604 0.001 . 2 . . . A 53 SER HB2 . 17949 1 246 . 1 1 53 53 SER HB3 H 1 3.963 0.001 . 2 . . . A 53 SER HB3 . 17949 1 247 . 1 1 54 54 GLY H H 1 7.890 0.003 . 1 . . . A 54 GLY H . 17949 1 248 . 1 1 54 54 GLY HA2 H 1 3.519 0.0005 . 2 . . . A 54 GLY HA2 . 17949 1 249 . 1 1 54 54 GLY HA3 H 1 4.547 0.0005 . 2 . . . A 54 GLY HA3 . 17949 1 250 . 1 1 55 55 GLY H H 1 7.893 0.002 . 1 . . . A 55 GLY H . 17949 1 251 . 1 1 55 55 GLY HA3 H 1 4.890 0.006 . 2 . . . A 55 GLY HA3 . 17949 1 252 . 1 1 56 56 TYR H H 1 8.939 0.001 . 1 . . . A 56 TYR H . 17949 1 253 . 1 1 56 56 TYR HA H 1 4.818 0.009 . 1 . . . A 56 TYR HA . 17949 1 254 . 1 1 56 56 TYR HB2 H 1 3.078 0.002 . 2 . . . A 56 TYR HB2 . 17949 1 255 . 1 1 56 56 TYR HB3 H 1 3.278 0.001 . 2 . . . A 56 TYR HB3 . 17949 1 256 . 1 1 56 56 TYR HD1 H 1 6.838 0.001 . 3 . . . A 56 TYR HD1 . 17949 1 257 . 1 1 56 56 TYR HD2 H 1 6.838 0.001 . 3 . . . A 56 TYR HD2 . 17949 1 258 . 1 1 56 56 TYR HE1 H 1 6.539 0.001 . 3 . . . A 56 TYR HE1 . 17949 1 259 . 1 1 56 56 TYR HE2 H 1 6.539 0.001 . 3 . . . A 56 TYR HE2 . 17949 1 260 . 1 1 57 57 CYS H H 1 9.281 0.0005 . 1 . . . A 57 CYS H . 17949 1 261 . 1 1 57 57 CYS HA H 1 5.202 0.001 . 1 . . . A 57 CYS HA . 17949 1 262 . 1 1 57 57 CYS HB2 H 1 2.966 0.006 . 2 . . . A 57 CYS HB2 . 17949 1 263 . 1 1 57 57 CYS HB3 H 1 3.891 0.001 . 2 . . . A 57 CYS HB3 . 17949 1 264 . 1 1 58 58 TYR H H 1 9.406 0.003 . 1 . . . A 58 TYR H . 17949 1 265 . 1 1 58 58 TYR HA H 1 4.930 0.003 . 1 . . . A 58 TYR HA . 17949 1 266 . 1 1 58 58 TYR HB2 H 1 2.698 0.001 . 2 . . . A 58 TYR HB2 . 17949 1 267 . 1 1 58 58 TYR HB3 H 1 2.911 0.001 . 2 . . . A 58 TYR HB3 . 17949 1 268 . 1 1 58 58 TYR HD1 H 1 6.534 0.003 . 3 . . . A 58 TYR HD1 . 17949 1 269 . 1 1 58 58 TYR HD2 H 1 6.534 0.003 . 3 . . . A 58 TYR HD2 . 17949 1 270 . 1 1 58 58 TYR HE1 H 1 6.155 0.001 . 3 . . . A 58 TYR HE1 . 17949 1 271 . 1 1 58 58 TYR HE2 H 1 6.155 0.001 . 3 . . . A 58 TYR HE2 . 17949 1 272 . 1 1 59 59 ALA H H 1 8.977 0.001 . 1 . . . A 59 ALA H . 17949 1 273 . 1 1 59 59 ALA HA H 1 3.434 0.001 . 1 . . . A 59 ALA HA . 17949 1 274 . 1 1 59 59 ALA HB1 H 1 1.006 0.001 . . . . . A 59 ALA HB1 . 17949 1 275 . 1 1 59 59 ALA HB2 H 1 1.006 0.001 . . . . . A 59 ALA HB2 . 17949 1 276 . 1 1 59 59 ALA HB3 H 1 1.006 0.001 . . . . . A 59 ALA HB3 . 17949 1 277 . 1 1 60 60 PHE HA H 1 4.109 0.0005 . 1 . . . A 60 PHE HA . 17949 1 278 . 1 1 60 60 PHE HB2 H 1 3.431 0.0005 . 2 . . . A 60 PHE HB2 . 17949 1 279 . 1 1 60 60 PHE HB3 H 1 3.431 0.0005 . 2 . . . A 60 PHE HB3 . 17949 1 280 . 1 1 61 61 ALA H H 1 8.089 0.001 . 1 . . . A 61 ALA H . 17949 1 281 . 1 1 61 61 ALA HA H 1 5.460 0.001 . 1 . . . A 61 ALA HA . 17949 1 282 . 1 1 61 61 ALA HB1 H 1 1.308 0.003 . 1 . . . A 61 ALA HB1 . 17949 1 283 . 1 1 61 61 ALA HB2 H 1 1.308 0.003 . 1 . . . A 61 ALA HB2 . 17949 1 284 . 1 1 61 61 ALA HB3 H 1 1.308 0.003 . 1 . . . A 61 ALA HB3 . 17949 1 285 . 1 1 62 62 CYS H H 1 8.706 0.002 . 1 . . . A 62 CYS H . 17949 1 286 . 1 1 62 62 CYS HA H 1 5.270 0.002 . 1 . . . A 62 CYS HA . 17949 1 287 . 1 1 62 62 CYS HB2 H 1 2.695 0.002 . 2 . . . A 62 CYS HB2 . 17949 1 288 . 1 1 62 62 CYS HB3 H 1 2.825 0.006 . 2 . . . A 62 CYS HB3 . 17949 1 289 . 1 1 63 63 TRP H H 1 9.739 0.001 . 1 . . . A 63 TRP H . 17949 1 290 . 1 1 63 63 TRP HA H 1 4.623 0.010 . 1 . . . A 63 TRP HA . 17949 1 291 . 1 1 63 63 TRP HB2 H 1 2.781 0.006 . 2 . . . A 63 TRP HB2 . 17949 1 292 . 1 1 63 63 TRP HB3 H 1 2.569 0.002 . 2 . . . A 63 TRP HB3 . 17949 1 293 . 1 1 63 63 TRP HD1 H 1 6.159 0.004 . 1 . . . A 63 TRP HD1 . 17949 1 294 . 1 1 63 63 TRP HE1 H 1 10.233 0.002 . 1 . . . A 63 TRP HE1 . 17949 1 295 . 1 1 63 63 TRP HE3 H 1 5.544 0.002 . 1 . . . A 63 TRP HE3 . 17949 1 296 . 1 1 63 63 TRP HZ2 H 1 7.061 0.003 . 1 . . . A 63 TRP HZ2 . 17949 1 297 . 1 1 63 63 TRP HZ3 H 1 6.606 0.011 . 1 . . . A 63 TRP HZ3 . 17949 1 298 . 1 1 63 63 TRP HH2 H 1 7.012 0.002 . 1 . . . A 63 TRP HH2 . 17949 1 299 . 1 1 64 64 CYS H H 1 8.649 0.002 . 1 . . . A 64 CYS H . 17949 1 300 . 1 1 64 64 CYS HA H 1 5.608 0.002 . 1 . . . A 64 CYS HA . 17949 1 301 . 1 1 64 64 CYS HB2 H 1 2.217 0.005 . 2 . . . A 64 CYS HB2 . 17949 1 302 . 1 1 64 64 CYS HB3 H 1 3.293 0.004 . 2 . . . A 64 CYS HB3 . 17949 1 303 . 1 1 65 65 THR H H 1 7.937 0.001 . 1 . . . A 65 THR H . 17949 1 304 . 1 1 65 65 THR HA H 1 4.591 0.001 . 1 . . . A 65 THR HA . 17949 1 305 . 1 1 65 65 THR HG21 H 1 1.163 0.001 . 1 . . . A 65 THR HG21 . 17949 1 306 . 1 1 65 65 THR HG22 H 1 1.163 0.001 . 1 . . . A 65 THR HG22 . 17949 1 307 . 1 1 65 65 THR HG23 H 1 1.163 0.001 . 1 . . . A 65 THR HG23 . 17949 1 308 . 1 1 66 66 HIS H H 1 8.755 0.003 . 1 . . . A 66 HIS H . 17949 1 309 . 1 1 66 66 HIS HA H 1 4.010 0.001 . 1 . . . A 66 HIS HA . 17949 1 310 . 1 1 66 66 HIS HB2 H 1 3.431 0.002 . 2 . . . A 66 HIS HB2 . 17949 1 311 . 1 1 66 66 HIS HB3 H 1 3.431 0.002 . 2 . . . A 66 HIS HB3 . 17949 1 312 . 1 1 66 66 HIS HE1 H 1 0.075 0.003 . 1 . . . A 66 HIS HE1 . 17949 1 313 . 1 1 67 67 LEU H H 1 8.492 0.002 . 1 . . . A 67 LEU H . 17949 1 314 . 1 1 67 67 LEU HA H 1 4.176 0.001 . 1 . . . A 67 LEU HA . 17949 1 315 . 1 1 67 67 LEU HB2 H 1 0.840 0.002 . 2 . . . A 67 LEU HB2 . 17949 1 316 . 1 1 67 67 LEU HB3 H 1 0.952 0.001 . 2 . . . A 67 LEU HB3 . 17949 1 317 . 1 1 67 67 LEU HG H 1 0.739 0.001 . 1 . . . A 67 LEU HG . 17949 1 318 . 1 1 67 67 LEU HD11 H 1 -0.397 0.002 . 2 . . . A 67 LEU HD11 . 17949 1 319 . 1 1 67 67 LEU HD12 H 1 -0.397 0.002 . 2 . . . A 67 LEU HD12 . 17949 1 320 . 1 1 67 67 LEU HD13 H 1 -0.397 0.002 . 2 . . . A 67 LEU HD13 . 17949 1 321 . 1 1 67 67 LEU HD21 H 1 0.062 0.006 . 2 . . . A 67 LEU HD21 . 17949 1 322 . 1 1 67 67 LEU HD22 H 1 0.062 0.006 . 2 . . . A 67 LEU HD22 . 17949 1 323 . 1 1 67 67 LEU HD23 H 1 0.062 0.006 . 2 . . . A 67 LEU HD23 . 17949 1 324 . 1 1 68 68 TYR H H 1 7.880 0.002 . 1 . . . A 68 TYR H . 17949 1 325 . 1 1 68 68 TYR HA H 1 4.548 0.004 . 1 . . . A 68 TYR HA . 17949 1 326 . 1 1 68 68 TYR HB2 H 1 3.057 0.003 . 2 . . . A 68 TYR HB2 . 17949 1 327 . 1 1 68 68 TYR HB3 H 1 3.261 0.001 . 2 . . . A 68 TYR HB3 . 17949 1 328 . 1 1 68 68 TYR HD1 H 1 7.290 0.001 . 3 . . . A 68 TYR HD1 . 17949 1 329 . 1 1 68 68 TYR HD2 H 1 7.290 0.001 . 3 . . . A 68 TYR HD2 . 17949 1 330 . 1 1 69 69 GLU H H 1 8.787 0.001 . 1 . . . A 69 GLU H . 17949 1 331 . 1 1 69 69 GLU HA H 1 3.766 0.001 . 1 . . . A 69 GLU HA . 17949 1 332 . 1 1 69 69 GLU HB2 H 1 2.016 0.003 . 2 . . . A 69 GLU HB2 . 17949 1 333 . 1 1 69 69 GLU HB3 H 1 2.082 0.005 . 2 . . . A 69 GLU HB3 . 17949 1 334 . 1 1 69 69 GLU HG2 H 1 2.375 0.006 . 2 . . . A 69 GLU HG2 . 17949 1 335 . 1 1 69 69 GLU HG3 H 1 2.375 0.006 . 2 . . . A 69 GLU HG3 . 17949 1 336 . 1 1 70 70 GLN H H 1 7.925 0.002 . 1 . . . A 70 GLN H . 17949 1 337 . 1 1 70 70 GLN HA H 1 4.256 0.001 . 1 . . . A 70 GLN HA . 17949 1 338 . 1 1 70 70 GLN HB2 H 1 2.281 0.001 . 2 . . . A 70 GLN HB2 . 17949 1 339 . 1 1 70 70 GLN HB3 H 1 2.419 0.001 . 2 . . . A 70 GLN HB3 . 17949 1 340 . 1 1 70 70 GLN HG2 H 1 2.009 0.010 . 2 . . . A 70 GLN HG2 . 17949 1 341 . 1 1 70 70 GLN HG3 H 1 2.009 0.010 . 2 . . . A 70 GLN HG3 . 17949 1 342 . 1 1 70 70 GLN HE21 H 1 6.931 0.001 . 2 . . . A 70 GLN HE21 . 17949 1 343 . 1 1 70 70 GLN HE22 H 1 7.290 0.004 . 2 . . . A 70 GLN HE22 . 17949 1 344 . 1 1 71 71 ALA H H 1 7.490 0.003 . 1 . . . A 71 ALA H . 17949 1 345 . 1 1 71 71 ALA HA H 1 4.045 0.003 . 1 . . . A 71 ALA HA . 17949 1 346 . 1 1 71 71 ALA HB1 H 1 0.886 0.002 . 1 . . . A 71 ALA HB1 . 17949 1 347 . 1 1 71 71 ALA HB2 H 1 0.886 0.002 . 1 . . . A 71 ALA HB2 . 17949 1 348 . 1 1 71 71 ALA HB3 H 1 0.886 0.002 . 1 . . . A 71 ALA HB3 . 17949 1 349 . 1 1 72 72 VAL H H 1 8.532 0.002 . 1 . . . A 72 VAL H . 17949 1 350 . 1 1 72 72 VAL HA H 1 4.148 0.001 . 1 . . . A 72 VAL HA . 17949 1 351 . 1 1 72 72 VAL HB H 1 2.019 0.002 . 1 . . . A 72 VAL HB . 17949 1 352 . 1 1 72 72 VAL HG11 H 1 0.892 0.004 . 2 . . . A 72 VAL HG11 . 17949 1 353 . 1 1 72 72 VAL HG12 H 1 0.892 0.004 . 2 . . . A 72 VAL HG12 . 17949 1 354 . 1 1 72 72 VAL HG13 H 1 0.892 0.004 . 2 . . . A 72 VAL HG13 . 17949 1 355 . 1 1 72 72 VAL HG21 H 1 1.062 0.002 . 2 . . . A 72 VAL HG21 . 17949 1 356 . 1 1 72 72 VAL HG22 H 1 1.062 0.002 . 2 . . . A 72 VAL HG22 . 17949 1 357 . 1 1 72 72 VAL HG23 H 1 1.062 0.002 . 2 . . . A 72 VAL HG23 . 17949 1 358 . 1 1 73 73 VAL H H 1 8.092 0.002 . 1 . . . A 73 VAL H . 17949 1 359 . 1 1 73 73 VAL HA H 1 4.616 0.005 . 1 . . . A 73 VAL HA . 17949 1 360 . 1 1 73 73 VAL HB H 1 2.275 0.002 . 1 . . . A 73 VAL HB . 17949 1 361 . 1 1 73 73 VAL HG11 H 1 0.671 0.002 . 2 . . . A 73 VAL HG11 . 17949 1 362 . 1 1 73 73 VAL HG12 H 1 0.671 0.002 . 2 . . . A 73 VAL HG12 . 17949 1 363 . 1 1 73 73 VAL HG13 H 1 0.671 0.002 . 2 . . . A 73 VAL HG13 . 17949 1 364 . 1 1 73 73 VAL HG21 H 1 0.080 0.004 . 2 . . . A 73 VAL HG21 . 17949 1 365 . 1 1 73 73 VAL HG22 H 1 0.080 0.004 . 2 . . . A 73 VAL HG22 . 17949 1 366 . 1 1 73 73 VAL HG23 H 1 0.080 0.004 . 2 . . . A 73 VAL HG23 . 17949 1 367 . 1 1 74 74 TRP H H 1 8.500 0.009 . 1 . . . A 74 TRP H . 17949 1 368 . 1 1 74 74 TRP HA H 1 4.097 0.004 . 1 . . . A 74 TRP HA . 17949 1 369 . 1 1 74 74 TRP HB2 H 1 3.028 0.007 . 2 . . . A 74 TRP HB2 . 17949 1 370 . 1 1 74 74 TRP HB3 H 1 3.443 0.004 . 2 . . . A 74 TRP HB3 . 17949 1 371 . 1 1 74 74 TRP HD1 H 1 7.418 0.001 . 1 . . . A 74 TRP HD1 . 17949 1 372 . 1 1 74 74 TRP HE1 H 1 10.205 0.003 . 1 . . . A 74 TRP HE1 . 17949 1 373 . 1 1 74 74 TRP HE3 H 1 7.714 0.011 . 1 . . . A 74 TRP HE3 . 17949 1 374 . 1 1 74 74 TRP HZ2 H 1 7.717 0.011 . 1 . . . A 74 TRP HZ2 . 17949 1 375 . 1 1 75 75 PRO HD2 H 1 3.362 0.003 . 2 . . . A 75 PRO HD2 . 17949 1 376 . 1 1 75 75 PRO HD3 H 1 3.362 0.003 . 2 . . . A 75 PRO HD3 . 17949 1 377 . 1 1 76 76 LEU HA H 1 1.829 0.004 . 1 . . . A 76 LEU HA . 17949 1 378 . 1 1 76 76 LEU HB2 H 1 0.762 0.0005 . 2 . . . A 76 LEU HB2 . 17949 1 379 . 1 1 76 76 LEU HB3 H 1 1.090 0.003 . 2 . . . A 76 LEU HB3 . 17949 1 380 . 1 1 76 76 LEU HG H 1 0.590 0.001 . 1 . . . A 76 LEU HG . 17949 1 381 . 1 1 76 76 LEU HD11 H 1 0.169 0.001 . 2 . . . A 76 LEU HD11 . 17949 1 382 . 1 1 76 76 LEU HD12 H 1 0.169 0.001 . 2 . . . A 76 LEU HD12 . 17949 1 383 . 1 1 76 76 LEU HD13 H 1 0.169 0.001 . 2 . . . A 76 LEU HD13 . 17949 1 384 . 1 1 76 76 LEU HD21 H 1 0.418 0.001 . 2 . . . A 76 LEU HD21 . 17949 1 385 . 1 1 76 76 LEU HD22 H 1 0.418 0.001 . 2 . . . A 76 LEU HD22 . 17949 1 386 . 1 1 76 76 LEU HD23 H 1 0.418 0.001 . 2 . . . A 76 LEU HD23 . 17949 1 387 . 1 1 77 77 PRO HA H 1 4.199 0.001 . 1 . . . A 77 PRO HA . 17949 1 388 . 1 1 77 77 PRO HB2 H 1 1.868 0.0005 . 2 . . . A 77 PRO HB2 . 17949 1 389 . 1 1 77 77 PRO HB3 H 1 2.254 0.001 . 2 . . . A 77 PRO HB3 . 17949 1 390 . 1 1 77 77 PRO HG3 H 1 2.037 0.004 . 2 . . . A 77 PRO HG3 . 17949 1 391 . 1 1 77 77 PRO HD3 H 1 3.884 0.001 . 2 . . . A 77 PRO HD3 . 17949 1 392 . 1 1 78 78 ASN H H 1 8.235 0.0005 . 1 . . . A 78 ASN H . 17949 1 393 . 1 1 78 78 ASN HA H 1 4.635 0.001 . 1 . . . A 78 ASN HA . 17949 1 394 . 1 1 78 78 ASN HB2 H 1 2.828 0.003 . 2 . . . A 78 ASN HB2 . 17949 1 395 . 1 1 78 78 ASN HB3 H 1 2.909 0.007 . 2 . . . A 78 ASN HB3 . 17949 1 396 . 1 1 78 78 ASN HD21 H 1 6.893 0.0005 . 2 . . . A 78 ASN HD21 . 17949 1 397 . 1 1 78 78 ASN HD22 H 1 7.574 0.0005 . 2 . . . A 78 ASN HD22 . 17949 1 398 . 1 1 79 79 LYS H H 1 7.039 0.001 . 1 . . . A 79 LYS H . 17949 1 399 . 1 1 79 79 LYS HA H 1 4.592 0.004 . 1 . . . A 79 LYS HA . 17949 1 400 . 1 1 79 79 LYS HB2 H 1 1.560 0.0005 . 2 . . . A 79 LYS HB2 . 17949 1 401 . 1 1 79 79 LYS HB3 H 1 1.608 0.0005 . 2 . . . A 79 LYS HB3 . 17949 1 402 . 1 1 79 79 LYS HG2 H 1 1.229 0.0005 . 2 . . . A 79 LYS HG2 . 17949 1 403 . 1 1 79 79 LYS HG3 H 1 1.229 0.0005 . 2 . . . A 79 LYS HG3 . 17949 1 404 . 1 1 80 80 THR H H 1 8.483 0.008 . 1 . . . A 80 THR H . 17949 1 405 . 1 1 80 80 THR HA H 1 4.427 0.003 . 1 . . . A 80 THR HA . 17949 1 406 . 1 1 80 80 THR HB H 1 4.080 0.010 . 1 . . . A 80 THR HB . 17949 1 407 . 1 1 80 80 THR HG21 H 1 1.193 0.005 . 1 . . . A 80 THR HG21 . 17949 1 408 . 1 1 80 80 THR HG22 H 1 1.193 0.005 . 1 . . . A 80 THR HG22 . 17949 1 409 . 1 1 80 80 THR HG23 H 1 1.193 0.005 . 1 . . . A 80 THR HG23 . 17949 1 410 . 1 1 81 81 CYS H H 1 8.835 0.001 . 1 . . . A 81 CYS H . 17949 1 411 . 1 1 81 81 CYS HA H 1 4.635 0.0005 . 1 . . . A 81 CYS HA . 17949 1 412 . 1 1 81 81 CYS HB2 H 1 3.055 0.001 . 2 . . . A 81 CYS HB2 . 17949 1 413 . 1 1 81 81 CYS HB3 H 1 3.363 0.001 . 2 . . . A 81 CYS HB3 . 17949 1 stop_ save_