data_19542 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19542 _Entry.Title ; Mambalgin-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-08 _Entry.Accession_date 2013-10-08 _Entry.Last_release_date . _Entry.Original_release_date . _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 _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 Christina Schroeder . I. . 19542 2 Lachlan Rash . D. . 19542 3 Xavier 'Vilas-Farr s' . . . 19542 4 Johan Rosengren . . . 19542 5 Mehdi Mobli . . . 19542 6 Glenn King . F. . 19542 7 Paul Alewood . F. . 19542 8 David Craik . J. . 19542 9 Thomas Durek . . . 19542 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' . 19542 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Mamba . 19542 Snake . 19542 'Three-finger toxin' . 19542 Toxin . 19542 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19542 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 143 19542 '15N chemical shifts' 58 19542 '1H chemical shifts' 371 19542 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 2 . . 2014-01-31 2013-10-08 update BMRB 'update entry citation' 19542 1 . . 2014-01-02 2013-10-08 original author 'original release' 19542 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mfa 'BMRB Entry Tracking System' 19542 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19542 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24323786 _Citation.Full_citation . _Citation.Title 'Chemical Synthesis, 3D Structure, and ASIC Binding Site of the Toxin Mambalgin-2.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 53 _Citation.Journal_issue 4 _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 1017 _Citation.Page_last 1020 _Citation.Year 2014 _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 Christina Schroeder . I. . 19542 1 2 Lachlan Rash . D. . 19542 1 3 Xavier Vila-Farres . . . 19542 1 4 'K. Johan' Rosengren . . . 19542 1 5 Mehdi Mobli . . . 19542 1 6 Glenn King . F. . 19542 1 7 Paul Alewood . F. . 19542 1 8 David Craik . J. . 19542 1 9 Thomas Durek . . . 19542 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19542 _Assembly.ID 1 _Assembly.Name Mambalgin-2 _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 Mambalgin-2 1 $entity A . yes native no no . . . 19542 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19542 _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 ; LKCFQHGKVVTCHRDMKFCY HNTGMPFRNLKLILQGCSSS CSETENNKCCSTDRCNK ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6558.660 _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 19746 . Mamba-1 . . . . . 100.00 57 98.25 100.00 2.34e-32 . . . . 19542 1 2 no PDB 2MFA . Mambalgin-2 . . . . . 100.00 57 100.00 100.00 1.07e-32 . . . . 19542 1 3 no PDB 2MJY . "Solution Structure Of Synthetic Mamba-1 Peptide" . . . . . 100.00 57 98.25 100.00 2.34e-32 . . . . 19542 1 4 no GB AFT65615 . "mambalgin-1 precursor protein [Dendroaspis polylepis]" . . . . . 100.00 78 98.25 100.00 7.53e-33 . . . . 19542 1 5 no SP P0DKR6 . "RecName: Full=Mambalgin-1; Short=Mamb-1; AltName: Full=Pi-Dp1; Flags: Precursor" . . . . . 100.00 78 98.25 100.00 7.53e-33 . . . . 19542 1 6 no SP P0DKS3 . "RecName: Full=Mambalgin-2; Short=Ma-2; Short=Mamb-2; AltName: Full=Pi-Dp2" . . . . . 100.00 57 100.00 100.00 1.07e-32 . . . . 19542 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 . LEU . 19542 1 2 . LYS . 19542 1 3 . CYS . 19542 1 4 . PHE . 19542 1 5 . GLN . 19542 1 6 . HIS . 19542 1 7 . GLY . 19542 1 8 . LYS . 19542 1 9 . VAL . 19542 1 10 . VAL . 19542 1 11 . THR . 19542 1 12 . CYS . 19542 1 13 . HIS . 19542 1 14 . ARG . 19542 1 15 . ASP . 19542 1 16 . MET . 19542 1 17 . LYS . 19542 1 18 . PHE . 19542 1 19 . CYS . 19542 1 20 . TYR . 19542 1 21 . HIS . 19542 1 22 . ASN . 19542 1 23 . THR . 19542 1 24 . GLY . 19542 1 25 . MET . 19542 1 26 . PRO . 19542 1 27 . PHE . 19542 1 28 . ARG . 19542 1 29 . ASN . 19542 1 30 . LEU . 19542 1 31 . LYS . 19542 1 32 . LEU . 19542 1 33 . ILE . 19542 1 34 . LEU . 19542 1 35 . GLN . 19542 1 36 . GLY . 19542 1 37 . CYS . 19542 1 38 . SER . 19542 1 39 . SER . 19542 1 40 . SER . 19542 1 41 . CYS . 19542 1 42 . SER . 19542 1 43 . GLU . 19542 1 44 . THR . 19542 1 45 . GLU . 19542 1 46 . ASN . 19542 1 47 . ASN . 19542 1 48 . LYS . 19542 1 49 . CYS . 19542 1 50 . CYS . 19542 1 51 . SER . 19542 1 52 . THR . 19542 1 53 . ASP . 19542 1 54 . ARG . 19542 1 55 . CYS . 19542 1 56 . ASN . 19542 1 57 . LYS . 19542 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 . LEU 1 1 19542 1 . LYS 2 2 19542 1 . CYS 3 3 19542 1 . PHE 4 4 19542 1 . GLN 5 5 19542 1 . HIS 6 6 19542 1 . GLY 7 7 19542 1 . LYS 8 8 19542 1 . VAL 9 9 19542 1 . VAL 10 10 19542 1 . THR 11 11 19542 1 . CYS 12 12 19542 1 . HIS 13 13 19542 1 . ARG 14 14 19542 1 . ASP 15 15 19542 1 . MET 16 16 19542 1 . LYS 17 17 19542 1 . PHE 18 18 19542 1 . CYS 19 19 19542 1 . TYR 20 20 19542 1 . HIS 21 21 19542 1 . ASN 22 22 19542 1 . THR 23 23 19542 1 . GLY 24 24 19542 1 . MET 25 25 19542 1 . PRO 26 26 19542 1 . PHE 27 27 19542 1 . ARG 28 28 19542 1 . ASN 29 29 19542 1 . LEU 30 30 19542 1 . LYS 31 31 19542 1 . LEU 32 32 19542 1 . ILE 33 33 19542 1 . LEU 34 34 19542 1 . GLN 35 35 19542 1 . GLY 36 36 19542 1 . CYS 37 37 19542 1 . SER 38 38 19542 1 . SER 39 39 19542 1 . SER 40 40 19542 1 . CYS 41 41 19542 1 . SER 42 42 19542 1 . GLU 43 43 19542 1 . THR 44 44 19542 1 . GLU 45 45 19542 1 . ASN 46 46 19542 1 . ASN 47 47 19542 1 . LYS 48 48 19542 1 . CYS 49 49 19542 1 . CYS 50 50 19542 1 . SER 51 51 19542 1 . THR 52 52 19542 1 . ASP 53 53 19542 1 . ARG 54 54 19542 1 . CYS 55 55 19542 1 . ASN 56 56 19542 1 . LYS 57 57 19542 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 19542 _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 $entity . . 'no natural source' . N/A . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19542 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 19542 _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 $entity . 'chemical synthesis' N/A . . . . . . . . . . . . . . . . . . . . . N/A . . . . . . 19542 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19542 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Synthetic material' _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 Mambalgin-2 'natural abundance' . . 1 $entity . . 0.2 . . mM . . . . 19542 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19542 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19542 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19542 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Mambalgin-2 'natural abundance' . . 1 $entity . . 0.2 . . mM . . . . 19542 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19542 2 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 19542 _Sample_condition_list.ID 1 _Sample_condition_list.Details sample_1 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 3.6 . pH 19542 1 pressure 1 . atm 19542 1 temperature 298 . K 19542 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19542 _Sample_condition_list.ID 2 _Sample_condition_list.Details sample_2 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 3.6 . pH 19542 2 temperature 298 . K 19542 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19542 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19542 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19542 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19542 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19542 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19542 2 'peak picking' 19542 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19542 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19542 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19542 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19542 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19542 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19542 4 'structure solution' 19542 4 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 19542 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19542 _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 Bruker Avance . 600 . . . 19542 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 19542 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 3 '2D DQF-COSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 4 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 5 '2D 1H-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 6 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 7 '2D ECOSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 8 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 9 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19542 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19542 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 19542 _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.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 C 13 water protons . . . . ppm 4.76 internal direct 0 . . . . . . . . . 19542 1 H 1 water protons . . . . ppm 4.76 internal direct 0 . . . . . . . . . 19542 1 N 15 water protons . . . . ppm 4.76 internal direct 0 . . . . . . . . . 19542 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 19542 _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 '2D 1H-1H TOCSY' 1 $sample_1 . 19542 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 1 1 LEU HA H 1 4.114 0.009 . 1 . . . A 1 LEU HA . 19542 1 2 . 1 1 1 1 LEU HB2 H 1 1.463 0.002 . 1 . . . A 1 LEU HB2 . 19542 1 3 . 1 1 1 1 LEU HB3 H 1 1.463 0.002 . 1 . . . A 1 LEU HB3 . 19542 1 4 . 1 1 1 1 LEU HG H 1 0.695 0.001 . 1 . . . A 1 LEU HG . 19542 1 5 . 1 1 1 1 LEU HD11 H 1 0.701 0.008 . 1 . . . A 1 LEU HD11 . 19542 1 6 . 1 1 1 1 LEU HD12 H 1 0.701 0.008 . 1 . . . A 1 LEU HD12 . 19542 1 7 . 1 1 1 1 LEU HD13 H 1 0.701 0.008 . 1 . . . A 1 LEU HD13 . 19542 1 8 . 1 1 1 1 LEU HD21 H 1 0.647 0.004 . 1 . . . A 1 LEU HD21 . 19542 1 9 . 1 1 1 1 LEU HD22 H 1 0.647 0.004 . 1 . . . A 1 LEU HD22 . 19542 1 10 . 1 1 1 1 LEU HD23 H 1 0.647 0.004 . 1 . . . A 1 LEU HD23 . 19542 1 11 . 1 1 1 1 LEU CA C 13 54.591 0.000 . 1 . . . A 1 LEU CA . 19542 1 12 . 1 1 1 1 LEU CB C 13 43.046 0.000 . 1 . . . A 1 LEU CB . 19542 1 13 . 1 1 1 1 LEU CG C 13 21.119 0.000 . 1 . . . A 1 LEU CG . 19542 1 14 . 1 1 1 1 LEU CD2 C 13 25.678 0.000 . 1 . . . A 1 LEU CD2 . 19542 1 15 . 1 1 2 2 LYS H H 1 8.381 0.008 . 1 . . . A 2 LYS H . 19542 1 16 . 1 1 2 2 LYS HA H 1 5.390 0.004 . 1 . . . A 2 LYS HA . 19542 1 17 . 1 1 2 2 LYS HB2 H 1 1.335 0.005 . 1 . . . A 2 LYS HB2 . 19542 1 18 . 1 1 2 2 LYS HB3 H 1 1.373 0.003 . 1 . . . A 2 LYS HB3 . 19542 1 19 . 1 1 2 2 LYS HG2 H 1 1.200 0.007 . 1 . . . A 2 LYS HG2 . 19542 1 20 . 1 1 2 2 LYS HG3 H 1 1.253 0.003 . 1 . . . A 2 LYS HG3 . 19542 1 21 . 1 1 2 2 LYS CA C 13 54.402 0.000 . 1 . . . A 2 LYS CA . 19542 1 22 . 1 1 2 2 LYS CB C 13 29.734 0.009 . 1 . . . A 2 LYS CB . 19542 1 23 . 1 1 2 2 LYS CG C 13 24.788 0.010 . 1 . . . A 2 LYS CG . 19542 1 24 . 1 1 2 2 LYS N N 15 126.352 0.000 . 1 . . . A 2 LYS N . 19542 1 25 . 1 1 3 3 CYS H H 1 8.394 0.005 . 1 . . . A 3 CYS H . 19542 1 26 . 1 1 3 3 CYS HA H 1 4.959 0.002 . 1 . . . A 3 CYS HA . 19542 1 27 . 1 1 3 3 CYS HB2 H 1 2.908 0.005 . 1 . . . A 3 CYS HB2 . 19542 1 28 . 1 1 3 3 CYS HB3 H 1 2.363 0.008 . 1 . . . A 3 CYS HB3 . 19542 1 29 . 1 1 3 3 CYS CA C 13 51.272 0.000 . 1 . . . A 3 CYS CA . 19542 1 30 . 1 1 3 3 CYS CB C 13 42.039 0.000 . 1 . . . A 3 CYS CB . 19542 1 31 . 1 1 3 3 CYS N N 15 117.974 0.000 . 1 . . . A 3 CYS N . 19542 1 32 . 1 1 4 4 PHE H H 1 9.550 0.000 . 1 . . . A 4 PHE H . 19542 1 33 . 1 1 4 4 PHE HA H 1 4.606 0.003 . 1 . . . A 4 PHE HA . 19542 1 34 . 1 1 4 4 PHE HB2 H 1 2.552 0.004 . 1 . . . A 4 PHE HB2 . 19542 1 35 . 1 1 4 4 PHE HB3 H 1 2.436 0.008 . 1 . . . A 4 PHE HB3 . 19542 1 36 . 1 1 4 4 PHE HD1 H 1 6.768 0.003 . 1 . . . A 4 PHE HD1 . 19542 1 37 . 1 1 4 4 PHE HD2 H 1 6.768 0.003 . 1 . . . A 4 PHE HD2 . 19542 1 38 . 1 1 4 4 PHE HE1 H 1 7.321 0.002 . 1 . . . A 4 PHE HE1 . 19542 1 39 . 1 1 4 4 PHE HE2 H 1 7.321 0.002 . 1 . . . A 4 PHE HE2 . 19542 1 40 . 1 1 4 4 PHE CB C 13 39.719 0.000 . 1 . . . A 4 PHE CB . 19542 1 41 . 1 1 4 4 PHE N N 15 120.016 0.000 . 1 . . . A 4 PHE N . 19542 1 42 . 1 1 5 5 GLN H H 1 9.406 0.002 . 1 . . . A 5 GLN H . 19542 1 43 . 1 1 5 5 GLN HA H 1 4.422 0.003 . 1 . . . A 5 GLN HA . 19542 1 44 . 1 1 5 5 GLN HB2 H 1 1.813 0.003 . 1 . . . A 5 GLN HB2 . 19542 1 45 . 1 1 5 5 GLN HB3 H 1 2.018 0.003 . 1 . . . A 5 GLN HB3 . 19542 1 46 . 1 1 5 5 GLN HG2 H 1 2.520 0.005 . 1 . . . A 5 GLN HG2 . 19542 1 47 . 1 1 5 5 GLN HG3 H 1 2.520 0.005 . 1 . . . A 5 GLN HG3 . 19542 1 48 . 1 1 5 5 GLN HE21 H 1 6.928 0.003 . 1 . . . A 5 GLN HE21 . 19542 1 49 . 1 1 5 5 GLN HE22 H 1 7.645 0.001 . 1 . . . A 5 GLN HE22 . 19542 1 50 . 1 1 5 5 GLN CA C 13 56.003 0.000 . 1 . . . A 5 GLN CA . 19542 1 51 . 1 1 5 5 GLN CB C 13 32.594 0.015 . 1 . . . A 5 GLN CB . 19542 1 52 . 1 1 5 5 GLN CG C 13 34.133 0.000 . 1 . . . A 5 GLN CG . 19542 1 53 . 1 1 5 5 GLN N N 15 120.517 0.000 . 1 . . . A 5 GLN N . 19542 1 54 . 1 1 5 5 GLN NE2 N 15 111.706 0.000 . 1 . . . A 5 GLN NE2 . 19542 1 55 . 1 1 6 6 HIS H H 1 8.827 0.001 . 1 . . . A 6 HIS H . 19542 1 56 . 1 1 6 6 HIS HA H 1 4.478 0.002 . 1 . . . A 6 HIS HA . 19542 1 57 . 1 1 6 6 HIS HB2 H 1 3.244 0.002 . 1 . . . A 6 HIS HB2 . 19542 1 58 . 1 1 6 6 HIS HB3 H 1 3.717 0.005 . 1 . . . A 6 HIS HB3 . 19542 1 59 . 1 1 6 6 HIS HD2 H 1 7.400 0.005 . 1 . . . A 6 HIS HD2 . 19542 1 60 . 1 1 6 6 HIS HE1 H 1 8.662 0.000 . 1 . . . A 6 HIS HE1 . 19542 1 61 . 1 1 6 6 HIS CA C 13 56.627 0.000 . 1 . . . A 6 HIS CA . 19542 1 62 . 1 1 6 6 HIS CB C 13 27.976 0.052 . 1 . . . A 6 HIS CB . 19542 1 63 . 1 1 6 6 HIS N N 15 118.478 6.169 . 1 . . . A 6 HIS N . 19542 1 64 . 1 1 7 7 GLY H H 1 8.440 0.003 . 1 . . . A 7 GLY H . 19542 1 65 . 1 1 7 7 GLY HA2 H 1 4.271 0.007 . 1 . . . A 7 GLY HA2 . 19542 1 66 . 1 1 7 7 GLY HA3 H 1 3.721 0.003 . 1 . . . A 7 GLY HA3 . 19542 1 67 . 1 1 7 7 GLY CA C 13 45.924 0.020 . 1 . . . A 7 GLY CA . 19542 1 68 . 1 1 7 7 GLY N N 15 103.072 0.000 . 1 . . . A 7 GLY N . 19542 1 69 . 1 1 8 8 LYS H H 1 7.703 0.000 . 1 . . . A 8 LYS H . 19542 1 70 . 1 1 8 8 LYS HA H 1 4.828 0.011 . 1 . . . A 8 LYS HA . 19542 1 71 . 1 1 8 8 LYS HB2 H 1 1.779 0.003 . 1 . . . A 8 LYS HB2 . 19542 1 72 . 1 1 8 8 LYS HB3 H 1 1.894 0.000 . 1 . . . A 8 LYS HB3 . 19542 1 73 . 1 1 8 8 LYS HG2 H 1 1.482 0.001 . 1 . . . A 8 LYS HG2 . 19542 1 74 . 1 1 8 8 LYS HG3 H 1 1.482 0.001 . 1 . . . A 8 LYS HG3 . 19542 1 75 . 1 1 8 8 LYS CB C 13 35.493 0.013 . 1 . . . A 8 LYS CB . 19542 1 76 . 1 1 8 8 LYS CG C 13 29.074 0.000 . 1 . . . A 8 LYS CG . 19542 1 77 . 1 1 8 8 LYS N N 15 119.909 0.000 . 1 . . . A 8 LYS N . 19542 1 78 . 1 1 9 9 VAL H H 1 8.552 0.004 . 1 . . . A 9 VAL H . 19542 1 79 . 1 1 9 9 VAL HA H 1 3.812 0.004 . 1 . . . A 9 VAL HA . 19542 1 80 . 1 1 9 9 VAL HB H 1 1.689 0.009 . 1 . . . A 9 VAL HB . 19542 1 81 . 1 1 9 9 VAL HG11 H 1 0.473 0.003 . 1 . . . A 9 VAL HG11 . 19542 1 82 . 1 1 9 9 VAL HG12 H 1 0.473 0.003 . 1 . . . A 9 VAL HG12 . 19542 1 83 . 1 1 9 9 VAL HG13 H 1 0.473 0.003 . 1 . . . A 9 VAL HG13 . 19542 1 84 . 1 1 9 9 VAL HG21 H 1 0.233 0.003 . 1 . . . A 9 VAL HG21 . 19542 1 85 . 1 1 9 9 VAL HG22 H 1 0.233 0.003 . 1 . . . A 9 VAL HG22 . 19542 1 86 . 1 1 9 9 VAL HG23 H 1 0.233 0.003 . 1 . . . A 9 VAL HG23 . 19542 1 87 . 1 1 9 9 VAL CA C 13 63.286 0.000 . 1 . . . A 9 VAL CA . 19542 1 88 . 1 1 9 9 VAL CB C 13 26.812 0.000 . 1 . . . A 9 VAL CB . 19542 1 89 . 1 1 9 9 VAL CG1 C 13 22.270 0.000 . 1 . . . A 9 VAL CG1 . 19542 1 90 . 1 1 9 9 VAL CG2 C 13 22.207 0.000 . 1 . . . A 9 VAL CG2 . 19542 1 91 . 1 1 9 9 VAL N N 15 122.232 0.000 . 1 . . . A 9 VAL N . 19542 1 92 . 1 1 10 10 VAL H H 1 8.920 0.005 . 1 . . . A 10 VAL H . 19542 1 93 . 1 1 10 10 VAL HA H 1 4.606 0.002 . 1 . . . A 10 VAL HA . 19542 1 94 . 1 1 10 10 VAL HB H 1 2.070 0.001 . 1 . . . A 10 VAL HB . 19542 1 95 . 1 1 10 10 VAL HG11 H 1 0.882 0.003 . 1 . . . A 10 VAL HG11 . 19542 1 96 . 1 1 10 10 VAL HG12 H 1 0.882 0.003 . 1 . . . A 10 VAL HG12 . 19542 1 97 . 1 1 10 10 VAL HG13 H 1 0.882 0.003 . 1 . . . A 10 VAL HG13 . 19542 1 98 . 1 1 10 10 VAL HG21 H 1 0.740 0.005 . 1 . . . A 10 VAL HG21 . 19542 1 99 . 1 1 10 10 VAL HG22 H 1 0.740 0.005 . 1 . . . A 10 VAL HG22 . 19542 1 100 . 1 1 10 10 VAL HG23 H 1 0.740 0.005 . 1 . . . A 10 VAL HG23 . 19542 1 101 . 1 1 10 10 VAL CA C 13 60.392 0.000 . 1 . . . A 10 VAL CA . 19542 1 102 . 1 1 10 10 VAL CB C 13 34.782 0.000 . 1 . . . A 10 VAL CB . 19542 1 103 . 1 1 10 10 VAL CG1 C 13 21.356 0.000 . 1 . . . A 10 VAL CG1 . 19542 1 104 . 1 1 10 10 VAL CG2 C 13 19.025 0.000 . 1 . . . A 10 VAL CG2 . 19542 1 105 . 1 1 10 10 VAL N N 15 123.963 0.000 . 1 . . . A 10 VAL N . 19542 1 106 . 1 1 11 11 THR H H 1 8.517 0.001 . 1 . . . A 11 THR H . 19542 1 107 . 1 1 11 11 THR HA H 1 4.443 0.003 . 1 . . . A 11 THR HA . 19542 1 108 . 1 1 11 11 THR HB H 1 3.990 0.002 . 1 . . . A 11 THR HB . 19542 1 109 . 1 1 11 11 THR HG21 H 1 1.190 0.006 . 1 . . . A 11 THR HG21 . 19542 1 110 . 1 1 11 11 THR HG22 H 1 1.190 0.006 . 1 . . . A 11 THR HG22 . 19542 1 111 . 1 1 11 11 THR HG23 H 1 1.190 0.006 . 1 . . . A 11 THR HG23 . 19542 1 112 . 1 1 11 11 THR CA C 13 62.719 0.000 . 1 . . . A 11 THR CA . 19542 1 113 . 1 1 11 11 THR CB C 13 68.689 0.000 . 1 . . . A 11 THR CB . 19542 1 114 . 1 1 11 11 THR CG2 C 13 24.477 0.000 . 1 . . . A 11 THR CG2 . 19542 1 115 . 1 1 11 11 THR N N 15 118.572 0.000 . 1 . . . A 11 THR N . 19542 1 116 . 1 1 12 12 CYS H H 1 8.970 0.003 . 1 . . . A 12 CYS H . 19542 1 117 . 1 1 12 12 CYS HA H 1 4.671 0.008 . 1 . . . A 12 CYS HA . 19542 1 118 . 1 1 12 12 CYS HB2 H 1 3.271 0.006 . 1 . . . A 12 CYS HB2 . 19542 1 119 . 1 1 12 12 CYS HB3 H 1 2.799 0.004 . 1 . . . A 12 CYS HB3 . 19542 1 120 . 1 1 12 12 CYS CA C 13 53.036 0.000 . 1 . . . A 12 CYS CA . 19542 1 121 . 1 1 12 12 CYS CB C 13 38.892 0.000 . 1 . . . A 12 CYS CB . 19542 1 122 . 1 1 12 12 CYS N N 15 126.835 0.000 . 1 . . . A 12 CYS N . 19542 1 123 . 1 1 13 13 HIS H H 1 9.015 0.004 . 1 . . . A 13 HIS H . 19542 1 124 . 1 1 13 13 HIS HA H 1 4.649 0.006 . 1 . . . A 13 HIS HA . 19542 1 125 . 1 1 13 13 HIS HB2 H 1 3.473 0.003 . 1 . . . A 13 HIS HB2 . 19542 1 126 . 1 1 13 13 HIS HB3 H 1 3.246 0.007 . 1 . . . A 13 HIS HB3 . 19542 1 127 . 1 1 13 13 HIS HD2 H 1 7.455 0.002 . 1 . . . A 13 HIS HD2 . 19542 1 128 . 1 1 13 13 HIS HE1 H 1 8.628 0.000 . 1 . . . A 13 HIS HE1 . 19542 1 129 . 1 1 13 13 HIS CB C 13 29.498 0.031 . 1 . . . A 13 HIS CB . 19542 1 130 . 1 1 13 13 HIS N N 15 121.091 0.000 . 1 . . . A 13 HIS N . 19542 1 131 . 1 1 14 14 ARG H H 1 8.689 0.006 . 1 . . . A 14 ARG H . 19542 1 132 . 1 1 14 14 ARG HA H 1 4.043 0.003 . 1 . . . A 14 ARG HA . 19542 1 133 . 1 1 14 14 ARG HB2 H 1 1.880 0.003 . 1 . . . A 14 ARG HB2 . 19542 1 134 . 1 1 14 14 ARG HB3 H 1 1.880 0.003 . 1 . . . A 14 ARG HB3 . 19542 1 135 . 1 1 14 14 ARG HG2 H 1 1.661 0.005 . 1 . . . A 14 ARG HG2 . 19542 1 136 . 1 1 14 14 ARG HG3 H 1 1.661 0.005 . 1 . . . A 14 ARG HG3 . 19542 1 137 . 1 1 14 14 ARG HD2 H 1 3.217 0.003 . 1 . . . A 14 ARG HD2 . 19542 1 138 . 1 1 14 14 ARG HD3 H 1 3.217 0.003 . 1 . . . A 14 ARG HD3 . 19542 1 139 . 1 1 14 14 ARG HE H 1 7.215 0.000 . 1 . . . A 14 ARG HE . 19542 1 140 . 1 1 14 14 ARG CA C 13 58.962 0.000 . 1 . . . A 14 ARG CA . 19542 1 141 . 1 1 14 14 ARG CB C 13 30.014 0.000 . 1 . . . A 14 ARG CB . 19542 1 142 . 1 1 14 14 ARG CG C 13 26.836 0.000 . 1 . . . A 14 ARG CG . 19542 1 143 . 1 1 14 14 ARG N N 15 120.872 0.000 . 1 . . . A 14 ARG N . 19542 1 144 . 1 1 15 15 ASP H H 1 8.907 0.003 . 1 . . . A 15 ASP H . 19542 1 145 . 1 1 15 15 ASP HA H 1 4.503 0.000 . 1 . . . A 15 ASP HA . 19542 1 146 . 1 1 15 15 ASP HB2 H 1 2.796 0.008 . 1 . . . A 15 ASP HB2 . 19542 1 147 . 1 1 15 15 ASP HB3 H 1 2.957 0.006 . 1 . . . A 15 ASP HB3 . 19542 1 148 . 1 1 15 15 ASP CA C 13 54.306 0.000 . 1 . . . A 15 ASP CA . 19542 1 149 . 1 1 15 15 ASP CB C 13 39.107 0.012 . 1 . . . A 15 ASP CB . 19542 1 150 . 1 1 15 15 ASP N N 15 121.233 0.000 . 1 . . . A 15 ASP N . 19542 1 151 . 1 1 16 16 MET H H 1 7.811 0.000 . 1 . . . A 16 MET H . 19542 1 152 . 1 1 16 16 MET HA H 1 4.415 0.005 . 1 . . . A 16 MET HA . 19542 1 153 . 1 1 16 16 MET HB2 H 1 1.767 0.000 . 1 . . . A 16 MET HB2 . 19542 1 154 . 1 1 16 16 MET HB3 H 1 2.306 0.000 . 1 . . . A 16 MET HB3 . 19542 1 155 . 1 1 16 16 MET HG2 H 1 2.398 0.000 . 1 . . . A 16 MET HG2 . 19542 1 156 . 1 1 16 16 MET HG3 H 1 2.804 0.000 . 1 . . . A 16 MET HG3 . 19542 1 157 . 1 1 16 16 MET HE1 H 1 2.162 0.000 . 1 . . . A 16 MET HE1 . 19542 1 158 . 1 1 16 16 MET HE2 H 1 2.162 0.000 . 1 . . . A 16 MET HE2 . 19542 1 159 . 1 1 16 16 MET HE3 H 1 2.162 0.000 . 1 . . . A 16 MET HE3 . 19542 1 160 . 1 1 16 16 MET CA C 13 55.995 0.000 . 1 . . . A 16 MET CA . 19542 1 161 . 1 1 16 16 MET CB C 13 32.662 0.074 . 1 . . . A 16 MET CB . 19542 1 162 . 1 1 16 16 MET CG C 13 32.741 0.004 . 1 . . . A 16 MET CG . 19542 1 163 . 1 1 16 16 MET N N 15 119.073 0.000 . 1 . . . A 16 MET N . 19542 1 164 . 1 1 17 17 LYS H H 1 7.763 0.001 . 1 . . . A 17 LYS H . 19542 1 165 . 1 1 17 17 LYS HA H 1 4.267 0.006 . 1 . . . A 17 LYS HA . 19542 1 166 . 1 1 17 17 LYS HB2 H 1 1.207 0.007 . 1 . . . A 17 LYS HB2 . 19542 1 167 . 1 1 17 17 LYS HB3 H 1 1.408 0.005 . 1 . . . A 17 LYS HB3 . 19542 1 168 . 1 1 17 17 LYS HG2 H 1 1.600 0.005 . 1 . . . A 17 LYS HG2 . 19542 1 169 . 1 1 17 17 LYS HG3 H 1 1.600 0.005 . 1 . . . A 17 LYS HG3 . 19542 1 170 . 1 1 17 17 LYS HD2 H 1 1.539 0.008 . 1 . . . A 17 LYS HD2 . 19542 1 171 . 1 1 17 17 LYS HD3 H 1 1.539 0.008 . 1 . . . A 17 LYS HD3 . 19542 1 172 . 1 1 17 17 LYS CA C 13 55.889 0.000 . 1 . . . A 17 LYS CA . 19542 1 173 . 1 1 17 17 LYS CB C 13 34.106 0.000 . 1 . . . A 17 LYS CB . 19542 1 174 . 1 1 17 17 LYS CG C 13 27.791 0.000 . 1 . . . A 17 LYS CG . 19542 1 175 . 1 1 17 17 LYS CD C 13 29.405 0.000 . 1 . . . A 17 LYS CD . 19542 1 176 . 1 1 17 17 LYS N N 15 120.187 0.000 . 1 . . . A 17 LYS N . 19542 1 177 . 1 1 18 18 PHE H H 1 8.252 0.000 . 1 . . . A 18 PHE H . 19542 1 178 . 1 1 18 18 PHE HA H 1 5.113 0.006 . 1 . . . A 18 PHE HA . 19542 1 179 . 1 1 18 18 PHE HB2 H 1 3.156 0.000 . 1 . . . A 18 PHE HB2 . 19542 1 180 . 1 1 18 18 PHE HB3 H 1 2.762 0.000 . 1 . . . A 18 PHE HB3 . 19542 1 181 . 1 1 18 18 PHE HD1 H 1 6.956 0.005 . 1 . . . A 18 PHE HD1 . 19542 1 182 . 1 1 18 18 PHE HD2 H 1 6.956 0.005 . 1 . . . A 18 PHE HD2 . 19542 1 183 . 1 1 18 18 PHE HE1 H 1 7.390 0.004 . 1 . . . A 18 PHE HE1 . 19542 1 184 . 1 1 18 18 PHE HE2 H 1 7.390 0.004 . 1 . . . A 18 PHE HE2 . 19542 1 185 . 1 1 18 18 PHE CA C 13 56.971 0.000 . 1 . . . A 18 PHE CA . 19542 1 186 . 1 1 18 18 PHE CB C 13 43.018 0.027 . 1 . . . A 18 PHE CB . 19542 1 187 . 1 1 18 18 PHE N N 15 115.631 0.000 . 1 . . . A 18 PHE N . 19542 1 188 . 1 1 19 19 CYS H H 1 9.343 0.001 . 1 . . . A 19 CYS H . 19542 1 189 . 1 1 19 19 CYS HA H 1 6.002 0.004 . 1 . . . A 19 CYS HA . 19542 1 190 . 1 1 19 19 CYS HB2 H 1 3.140 0.004 . 1 . . . A 19 CYS HB2 . 19542 1 191 . 1 1 19 19 CYS HB3 H 1 2.972 0.006 . 1 . . . A 19 CYS HB3 . 19542 1 192 . 1 1 19 19 CYS CA C 13 52.258 0.000 . 1 . . . A 19 CYS CA . 19542 1 193 . 1 1 19 19 CYS CB C 13 38.627 0.007 . 1 . . . A 19 CYS CB . 19542 1 194 . 1 1 19 19 CYS N N 15 115.508 0.000 . 1 . . . A 19 CYS N . 19542 1 195 . 1 1 20 20 TYR H H 1 8.871 0.002 . 1 . . . A 20 TYR H . 19542 1 196 . 1 1 20 20 TYR HA H 1 6.207 0.003 . 1 . . . A 20 TYR HA . 19542 1 197 . 1 1 20 20 TYR HB2 H 1 3.363 0.002 . 1 . . . A 20 TYR HB2 . 19542 1 198 . 1 1 20 20 TYR HB3 H 1 2.959 0.006 . 1 . . . A 20 TYR HB3 . 19542 1 199 . 1 1 20 20 TYR HD1 H 1 6.868 0.005 . 1 . . . A 20 TYR HD1 . 19542 1 200 . 1 1 20 20 TYR HD2 H 1 6.868 0.005 . 1 . . . A 20 TYR HD2 . 19542 1 201 . 1 1 20 20 TYR HE1 H 1 6.613 0.002 . 1 . . . A 20 TYR HE1 . 19542 1 202 . 1 1 20 20 TYR HE2 H 1 6.613 0.002 . 1 . . . A 20 TYR HE2 . 19542 1 203 . 1 1 20 20 TYR CA C 13 55.701 0.000 . 1 . . . A 20 TYR CA . 19542 1 204 . 1 1 20 20 TYR CB C 13 43.184 0.008 . 1 . . . A 20 TYR CB . 19542 1 205 . 1 1 20 20 TYR N N 15 128.934 0.000 . 1 . . . A 20 TYR N . 19542 1 206 . 1 1 21 21 HIS H H 1 8.797 0.001 . 1 . . . A 21 HIS H . 19542 1 207 . 1 1 21 21 HIS HA H 1 5.283 0.005 . 1 . . . A 21 HIS HA . 19542 1 208 . 1 1 21 21 HIS HB2 H 1 3.383 0.008 . 1 . . . A 21 HIS HB2 . 19542 1 209 . 1 1 21 21 HIS HB3 H 1 3.072 0.003 . 1 . . . A 21 HIS HB3 . 19542 1 210 . 1 1 21 21 HIS HD2 H 1 7.212 0.004 . 1 . . . A 21 HIS HD2 . 19542 1 211 . 1 1 21 21 HIS HE1 H 1 8.590 0.000 . 1 . . . A 21 HIS HE1 . 19542 1 212 . 1 1 21 21 HIS CA C 13 54.713 0.000 . 1 . . . A 21 HIS CA . 19542 1 213 . 1 1 21 21 HIS CB C 13 31.719 0.000 . 1 . . . A 21 HIS CB . 19542 1 214 . 1 1 21 21 HIS N N 15 122.079 0.000 . 1 . . . A 21 HIS N . 19542 1 215 . 1 1 22 22 ASN H H 1 9.823 0.005 . 1 . . . A 22 ASN H . 19542 1 216 . 1 1 22 22 ASN HA H 1 5.846 0.004 . 1 . . . A 22 ASN HA . 19542 1 217 . 1 1 22 22 ASN HB2 H 1 3.070 0.003 . 1 . . . A 22 ASN HB2 . 19542 1 218 . 1 1 22 22 ASN HB3 H 1 3.163 0.006 . 1 . . . A 22 ASN HB3 . 19542 1 219 . 1 1 22 22 ASN HD21 H 1 7.523 0.002 . 1 . . . A 22 ASN HD21 . 19542 1 220 . 1 1 22 22 ASN HD22 H 1 6.738 0.001 . 1 . . . A 22 ASN HD22 . 19542 1 221 . 1 1 22 22 ASN CA C 13 52.512 0.000 . 1 . . . A 22 ASN CA . 19542 1 222 . 1 1 22 22 ASN CB C 13 40.821 0.008 . 1 . . . A 22 ASN CB . 19542 1 223 . 1 1 22 22 ASN N N 15 128.444 0.000 . 1 . . . A 22 ASN N . 19542 1 224 . 1 1 22 22 ASN ND2 N 15 110.990 0.003 . 1 . . . A 22 ASN ND2 . 19542 1 225 . 1 1 23 23 THR H H 1 8.561 0.001 . 1 . . . A 23 THR H . 19542 1 226 . 1 1 23 23 THR HA H 1 4.604 0.004 . 1 . . . A 23 THR HA . 19542 1 227 . 1 1 23 23 THR HB H 1 4.379 0.002 . 1 . . . A 23 THR HB . 19542 1 228 . 1 1 23 23 THR HG21 H 1 1.042 0.003 . 1 . . . A 23 THR HG21 . 19542 1 229 . 1 1 23 23 THR HG22 H 1 1.042 0.003 . 1 . . . A 23 THR HG22 . 19542 1 230 . 1 1 23 23 THR HG23 H 1 1.042 0.003 . 1 . . . A 23 THR HG23 . 19542 1 231 . 1 1 23 23 THR CA C 13 57.003 0.000 . 1 . . . A 23 THR CA . 19542 1 232 . 1 1 23 23 THR CB C 13 69.344 0.000 . 1 . . . A 23 THR CB . 19542 1 233 . 1 1 23 23 THR CG2 C 13 21.353 0.000 . 1 . . . A 23 THR CG2 . 19542 1 234 . 1 1 23 23 THR N N 15 116.691 0.000 . 1 . . . A 23 THR N . 19542 1 235 . 1 1 24 24 GLY H H 1 8.608 0.001 . 1 . . . A 24 GLY H . 19542 1 236 . 1 1 24 24 GLY HA2 H 1 3.901 0.001 . 1 . . . A 24 GLY HA2 . 19542 1 237 . 1 1 24 24 GLY HA3 H 1 4.108 0.005 . 1 . . . A 24 GLY HA3 . 19542 1 238 . 1 1 24 24 GLY CA C 13 44.993 0.007 . 1 . . . A 24 GLY CA . 19542 1 239 . 1 1 24 24 GLY N N 15 110.763 0.000 . 1 . . . A 24 GLY N . 19542 1 240 . 1 1 25 25 MET H H 1 8.418 0.001 . 1 . . . A 25 MET H . 19542 1 241 . 1 1 25 25 MET HA H 1 4.818 0.000 . 1 . . . A 25 MET HA . 19542 1 242 . 1 1 25 25 MET HB2 H 1 1.931 0.003 . 1 . . . A 25 MET HB2 . 19542 1 243 . 1 1 25 25 MET HB3 H 1 2.020 0.000 . 1 . . . A 25 MET HB3 . 19542 1 244 . 1 1 25 25 MET HG2 H 1 2.558 0.000 . 1 . . . A 25 MET HG2 . 19542 1 245 . 1 1 25 25 MET HG3 H 1 2.615 0.000 . 1 . . . A 25 MET HG3 . 19542 1 246 . 1 1 25 25 MET HE1 H 1 2.124 0.004 . 1 . . . A 25 MET HE1 . 19542 1 247 . 1 1 25 25 MET HE2 H 1 2.124 0.004 . 1 . . . A 25 MET HE2 . 19542 1 248 . 1 1 25 25 MET HE3 H 1 2.124 0.004 . 1 . . . A 25 MET HE3 . 19542 1 249 . 1 1 25 25 MET CA C 13 53.892 0.000 . 1 . . . A 25 MET CA . 19542 1 250 . 1 1 25 25 MET CB C 13 32.399 0.000 . 1 . . . A 25 MET CB . 19542 1 251 . 1 1 25 25 MET CG C 13 32.140 0.000 . 1 . . . A 25 MET CG . 19542 1 252 . 1 1 25 25 MET N N 15 120.520 0.000 . 1 . . . A 25 MET N . 19542 1 253 . 1 1 26 26 PRO HA H 1 4.377 0.006 . 1 . . . A 26 PRO HA . 19542 1 254 . 1 1 26 26 PRO HB2 H 1 2.131 0.005 . 1 . . . A 26 PRO HB2 . 19542 1 255 . 1 1 26 26 PRO HB3 H 1 1.746 0.004 . 1 . . . A 26 PRO HB3 . 19542 1 256 . 1 1 26 26 PRO HG2 H 1 1.972 0.003 . 1 . . . A 26 PRO HG2 . 19542 1 257 . 1 1 26 26 PRO HG3 H 1 1.972 0.003 . 1 . . . A 26 PRO HG3 . 19542 1 258 . 1 1 26 26 PRO HD2 H 1 3.714 0.005 . 1 . . . A 26 PRO HD2 . 19542 1 259 . 1 1 26 26 PRO HD3 H 1 3.776 0.001 . 1 . . . A 26 PRO HD3 . 19542 1 260 . 1 1 26 26 PRO CA C 13 63.841 0.000 . 1 . . . A 26 PRO CA . 19542 1 261 . 1 1 26 26 PRO CB C 13 31.750 0.033 . 1 . . . A 26 PRO CB . 19542 1 262 . 1 1 26 26 PRO CG C 13 27.520 0.000 . 1 . . . A 26 PRO CG . 19542 1 263 . 1 1 27 27 PHE H H 1 7.988 0.002 . 1 . . . A 27 PHE H . 19542 1 264 . 1 1 27 27 PHE HA H 1 4.625 0.000 . 1 . . . A 27 PHE HA . 19542 1 265 . 1 1 27 27 PHE HB2 H 1 3.178 0.009 . 1 . . . A 27 PHE HB2 . 19542 1 266 . 1 1 27 27 PHE HB3 H 1 3.070 0.002 . 1 . . . A 27 PHE HB3 . 19542 1 267 . 1 1 27 27 PHE HD1 H 1 7.284 0.004 . 1 . . . A 27 PHE HD1 . 19542 1 268 . 1 1 27 27 PHE HD2 H 1 7.284 0.004 . 1 . . . A 27 PHE HD2 . 19542 1 269 . 1 1 27 27 PHE HE1 H 1 7.382 0.006 . 1 . . . A 27 PHE HE1 . 19542 1 270 . 1 1 27 27 PHE HE2 H 1 7.382 0.006 . 1 . . . A 27 PHE HE2 . 19542 1 271 . 1 1 27 27 PHE HZ H 1 7.326 0.000 . 1 . . . A 27 PHE HZ . 19542 1 272 . 1 1 27 27 PHE CA C 13 57.332 0.000 . 1 . . . A 27 PHE CA . 19542 1 273 . 1 1 27 27 PHE CB C 13 39.701 0.000 . 1 . . . A 27 PHE CB . 19542 1 274 . 1 1 27 27 PHE N N 15 118.056 0.000 . 1 . . . A 27 PHE N . 19542 1 275 . 1 1 28 28 ARG H H 1 8.333 0.004 . 1 . . . A 28 ARG H . 19542 1 276 . 1 1 28 28 ARG HA H 1 4.059 0.005 . 1 . . . A 28 ARG HA . 19542 1 277 . 1 1 28 28 ARG HB2 H 1 1.747 0.001 . 1 . . . A 28 ARG HB2 . 19542 1 278 . 1 1 28 28 ARG HB3 H 1 1.812 0.008 . 1 . . . A 28 ARG HB3 . 19542 1 279 . 1 1 28 28 ARG HG2 H 1 1.395 0.004 . 1 . . . A 28 ARG HG2 . 19542 1 280 . 1 1 28 28 ARG HG3 H 1 1.460 0.004 . 1 . . . A 28 ARG HG3 . 19542 1 281 . 1 1 28 28 ARG HD2 H 1 3.148 0.005 . 1 . . . A 28 ARG HD2 . 19542 1 282 . 1 1 28 28 ARG HD3 H 1 3.148 0.005 . 1 . . . A 28 ARG HD3 . 19542 1 283 . 1 1 28 28 ARG HE H 1 7.149 0.000 . 1 . . . A 28 ARG HE . 19542 1 284 . 1 1 28 28 ARG CA C 13 57.142 0.000 . 1 . . . A 28 ARG CA . 19542 1 285 . 1 1 28 28 ARG CB C 13 29.711 0.000 . 1 . . . A 28 ARG CB . 19542 1 286 . 1 1 28 28 ARG CG C 13 27.105 0.000 . 1 . . . A 28 ARG CG . 19542 1 287 . 1 1 28 28 ARG N N 15 121.294 0.000 . 1 . . . A 28 ARG N . 19542 1 288 . 1 1 29 29 ASN H H 1 8.356 0.000 . 1 . . . A 29 ASN H . 19542 1 289 . 1 1 29 29 ASN HA H 1 4.596 0.004 . 1 . . . A 29 ASN HA . 19542 1 290 . 1 1 29 29 ASN HB2 H 1 2.889 0.002 . 1 . . . A 29 ASN HB2 . 19542 1 291 . 1 1 29 29 ASN HB3 H 1 2.889 0.002 . 1 . . . A 29 ASN HB3 . 19542 1 292 . 1 1 29 29 ASN HD21 H 1 6.923 0.002 . 1 . . . A 29 ASN HD21 . 19542 1 293 . 1 1 29 29 ASN HD22 H 1 7.598 0.001 . 1 . . . A 29 ASN HD22 . 19542 1 294 . 1 1 29 29 ASN CA C 13 53.795 0.000 . 1 . . . A 29 ASN CA . 19542 1 295 . 1 1 29 29 ASN CB C 13 38.239 0.000 . 1 . . . A 29 ASN CB . 19542 1 296 . 1 1 29 29 ASN N N 15 116.243 0.000 . 1 . . . A 29 ASN N . 19542 1 297 . 1 1 29 29 ASN ND2 N 15 112.805 0.000 . 1 . . . A 29 ASN ND2 . 19542 1 298 . 1 1 30 30 LEU H H 1 8.028 0.001 . 1 . . . A 30 LEU H . 19542 1 299 . 1 1 30 30 LEU HA H 1 4.445 0.011 . 1 . . . A 30 LEU HA . 19542 1 300 . 1 1 30 30 LEU HB2 H 1 1.642 0.001 . 1 . . . A 30 LEU HB2 . 19542 1 301 . 1 1 30 30 LEU HB3 H 1 1.713 0.010 . 1 . . . A 30 LEU HB3 . 19542 1 302 . 1 1 30 30 LEU HG H 1 0.960 0.002 . 1 . . . A 30 LEU HG . 19542 1 303 . 1 1 30 30 LEU HD11 H 1 0.905 0.003 . 1 . . . A 30 LEU HD11 . 19542 1 304 . 1 1 30 30 LEU HD12 H 1 0.905 0.003 . 1 . . . A 30 LEU HD12 . 19542 1 305 . 1 1 30 30 LEU HD13 H 1 0.905 0.003 . 1 . . . A 30 LEU HD13 . 19542 1 306 . 1 1 30 30 LEU HD21 H 1 0.905 0.003 . 1 . . . A 30 LEU HD21 . 19542 1 307 . 1 1 30 30 LEU HD22 H 1 0.905 0.003 . 1 . . . A 30 LEU HD22 . 19542 1 308 . 1 1 30 30 LEU HD23 H 1 0.905 0.003 . 1 . . . A 30 LEU HD23 . 19542 1 309 . 1 1 30 30 LEU CA C 13 55.203 0.000 . 1 . . . A 30 LEU CA . 19542 1 310 . 1 1 30 30 LEU CB C 13 42.982 0.018 . 1 . . . A 30 LEU CB . 19542 1 311 . 1 1 30 30 LEU CG C 13 24.947 0.000 . 1 . . . A 30 LEU CG . 19542 1 312 . 1 1 30 30 LEU CD1 C 13 24.739 0.000 . 1 . . . A 30 LEU CD1 . 19542 1 313 . 1 1 30 30 LEU N N 15 121.660 0.000 . 1 . . . A 30 LEU N . 19542 1 314 . 1 1 31 31 LYS H H 1 8.306 0.000 . 1 . . . A 31 LYS H . 19542 1 315 . 1 1 31 31 LYS HA H 1 4.378 0.001 . 1 . . . A 31 LYS HA . 19542 1 316 . 1 1 31 31 LYS HB2 H 1 1.782 0.004 . 1 . . . A 31 LYS HB2 . 19542 1 317 . 1 1 31 31 LYS HB3 H 1 1.782 0.004 . 1 . . . A 31 LYS HB3 . 19542 1 318 . 1 1 31 31 LYS HG2 H 1 1.342 0.001 . 1 . . . A 31 LYS HG2 . 19542 1 319 . 1 1 31 31 LYS HG3 H 1 1.435 0.001 . 1 . . . A 31 LYS HG3 . 19542 1 320 . 1 1 31 31 LYS HD2 H 1 1.681 0.001 . 1 . . . A 31 LYS HD2 . 19542 1 321 . 1 1 31 31 LYS HD3 H 1 1.681 0.001 . 1 . . . A 31 LYS HD3 . 19542 1 322 . 1 1 31 31 LYS CA C 13 56.271 0.000 . 1 . . . A 31 LYS CA . 19542 1 323 . 1 1 31 31 LYS CB C 13 32.230 0.000 . 1 . . . A 31 LYS CB . 19542 1 324 . 1 1 31 31 LYS CG C 13 25.033 0.017 . 1 . . . A 31 LYS CG . 19542 1 325 . 1 1 31 31 LYS CD C 13 29.122 0.000 . 1 . . . A 31 LYS CD . 19542 1 326 . 1 1 31 31 LYS N N 15 120.928 0.000 . 1 . . . A 31 LYS N . 19542 1 327 . 1 1 32 32 LEU H H 1 8.027 0.000 . 1 . . . A 32 LEU H . 19542 1 328 . 1 1 32 32 LEU HA H 1 4.446 0.010 . 1 . . . A 32 LEU HA . 19542 1 329 . 1 1 32 32 LEU HB2 H 1 1.533 0.001 . 1 . . . A 32 LEU HB2 . 19542 1 330 . 1 1 32 32 LEU HB3 H 1 1.533 0.001 . 1 . . . A 32 LEU HB3 . 19542 1 331 . 1 1 32 32 LEU HG H 1 1.715 0.000 . 1 . . . A 32 LEU HG . 19542 1 332 . 1 1 32 32 LEU HD11 H 1 0.914 0.000 . 1 . . . A 32 LEU HD11 . 19542 1 333 . 1 1 32 32 LEU HD12 H 1 0.914 0.000 . 1 . . . A 32 LEU HD12 . 19542 1 334 . 1 1 32 32 LEU HD13 H 1 0.914 0.000 . 1 . . . A 32 LEU HD13 . 19542 1 335 . 1 1 32 32 LEU HD21 H 1 0.866 0.001 . 1 . . . A 32 LEU HD21 . 19542 1 336 . 1 1 32 32 LEU HD22 H 1 0.866 0.001 . 1 . . . A 32 LEU HD22 . 19542 1 337 . 1 1 32 32 LEU HD23 H 1 0.866 0.001 . 1 . . . A 32 LEU HD23 . 19542 1 338 . 1 1 32 32 LEU CA C 13 54.484 0.000 . 1 . . . A 32 LEU CA . 19542 1 339 . 1 1 32 32 LEU CB C 13 43.404 0.000 . 1 . . . A 32 LEU CB . 19542 1 340 . 1 1 32 32 LEU CG C 13 28.603 0.000 . 1 . . . A 32 LEU CG . 19542 1 341 . 1 1 32 32 LEU CD1 C 13 23.644 0.000 . 1 . . . A 32 LEU CD1 . 19542 1 342 . 1 1 32 32 LEU CD2 C 13 23.644 0.000 . 1 . . . A 32 LEU CD2 . 19542 1 343 . 1 1 32 32 LEU N N 15 122.843 0.000 . 1 . . . A 32 LEU N . 19542 1 344 . 1 1 33 33 ILE H H 1 8.327 0.003 . 1 . . . A 33 ILE H . 19542 1 345 . 1 1 33 33 ILE HA H 1 4.383 0.001 . 1 . . . A 33 ILE HA . 19542 1 346 . 1 1 33 33 ILE HB H 1 1.810 0.003 . 1 . . . A 33 ILE HB . 19542 1 347 . 1 1 33 33 ILE HG12 H 1 1.143 0.004 . 1 . . . A 33 ILE HG12 . 19542 1 348 . 1 1 33 33 ILE HG13 H 1 1.143 0.004 . 1 . . . A 33 ILE HG13 . 19542 1 349 . 1 1 33 33 ILE HG21 H 1 0.826 0.004 . 1 . . . A 33 ILE HG21 . 19542 1 350 . 1 1 33 33 ILE HG22 H 1 0.826 0.004 . 1 . . . A 33 ILE HG22 . 19542 1 351 . 1 1 33 33 ILE HG23 H 1 0.826 0.004 . 1 . . . A 33 ILE HG23 . 19542 1 352 . 1 1 33 33 ILE HD11 H 1 0.643 0.005 . 1 . . . A 33 ILE HD11 . 19542 1 353 . 1 1 33 33 ILE HD12 H 1 0.643 0.005 . 1 . . . A 33 ILE HD12 . 19542 1 354 . 1 1 33 33 ILE HD13 H 1 0.643 0.005 . 1 . . . A 33 ILE HD13 . 19542 1 355 . 1 1 33 33 ILE CA C 13 60.595 0.000 . 1 . . . A 33 ILE CA . 19542 1 356 . 1 1 33 33 ILE CB C 13 38.303 0.000 . 1 . . . A 33 ILE CB . 19542 1 357 . 1 1 33 33 ILE CG1 C 13 27.514 0.000 . 1 . . . A 33 ILE CG1 . 19542 1 358 . 1 1 33 33 ILE CG2 C 13 12.811 0.000 . 1 . . . A 33 ILE CG2 . 19542 1 359 . 1 1 33 33 ILE CD1 C 13 17.557 0.000 . 1 . . . A 33 ILE CD1 . 19542 1 360 . 1 1 33 33 ILE N N 15 123.311 0.000 . 1 . . . A 33 ILE N . 19542 1 361 . 1 1 34 34 LEU H H 1 8.880 0.004 . 1 . . . A 34 LEU H . 19542 1 362 . 1 1 34 34 LEU HA H 1 4.794 0.005 . 1 . . . A 34 LEU HA . 19542 1 363 . 1 1 34 34 LEU HB2 H 1 1.914 0.009 . 1 . . . A 34 LEU HB2 . 19542 1 364 . 1 1 34 34 LEU HB3 H 1 1.914 0.009 . 1 . . . A 34 LEU HB3 . 19542 1 365 . 1 1 34 34 LEU HG H 1 1.719 0.004 . 1 . . . A 34 LEU HG . 19542 1 366 . 1 1 34 34 LEU HD11 H 1 0.954 0.005 . 1 . . . A 34 LEU HD11 . 19542 1 367 . 1 1 34 34 LEU HD12 H 1 0.954 0.005 . 1 . . . A 34 LEU HD12 . 19542 1 368 . 1 1 34 34 LEU HD13 H 1 0.954 0.005 . 1 . . . A 34 LEU HD13 . 19542 1 369 . 1 1 34 34 LEU HD21 H 1 0.954 0.005 . 1 . . . A 34 LEU HD21 . 19542 1 370 . 1 1 34 34 LEU HD22 H 1 0.954 0.005 . 1 . . . A 34 LEU HD22 . 19542 1 371 . 1 1 34 34 LEU HD23 H 1 0.954 0.005 . 1 . . . A 34 LEU HD23 . 19542 1 372 . 1 1 34 34 LEU CB C 13 42.873 0.000 . 1 . . . A 34 LEU CB . 19542 1 373 . 1 1 34 34 LEU CG C 13 31.299 0.000 . 1 . . . A 34 LEU CG . 19542 1 374 . 1 1 34 34 LEU CD1 C 13 23.252 0.000 . 1 . . . A 34 LEU CD1 . 19542 1 375 . 1 1 34 34 LEU N N 15 128.669 0.000 . 1 . . . A 34 LEU N . 19542 1 376 . 1 1 35 35 GLN H H 1 8.210 0.004 . 1 . . . A 35 GLN H . 19542 1 377 . 1 1 35 35 GLN HA H 1 4.588 0.005 . 1 . . . A 35 GLN HA . 19542 1 378 . 1 1 35 35 GLN HB2 H 1 1.749 0.009 . 1 . . . A 35 GLN HB2 . 19542 1 379 . 1 1 35 35 GLN HB3 H 1 2.009 0.007 . 1 . . . A 35 GLN HB3 . 19542 1 380 . 1 1 35 35 GLN HG2 H 1 1.910 0.004 . 1 . . . A 35 GLN HG2 . 19542 1 381 . 1 1 35 35 GLN HG3 H 1 2.234 0.003 . 1 . . . A 35 GLN HG3 . 19542 1 382 . 1 1 35 35 GLN HE21 H 1 6.828 0.003 . 1 . . . A 35 GLN HE21 . 19542 1 383 . 1 1 35 35 GLN HE22 H 1 7.399 0.004 . 1 . . . A 35 GLN HE22 . 19542 1 384 . 1 1 35 35 GLN CA C 13 61.390 0.000 . 1 . . . A 35 GLN CA . 19542 1 385 . 1 1 35 35 GLN CB C 13 33.866 0.030 . 1 . . . A 35 GLN CB . 19542 1 386 . 1 1 35 35 GLN CG C 13 34.349 0.028 . 1 . . . A 35 GLN CG . 19542 1 387 . 1 1 35 35 GLN N N 15 121.600 0.000 . 1 . . . A 35 GLN N . 19542 1 388 . 1 1 36 36 GLY H H 1 6.121 0.003 . 1 . . . A 36 GLY H . 19542 1 389 . 1 1 36 36 GLY HA2 H 1 4.032 0.006 . 1 . . . A 36 GLY HA2 . 19542 1 390 . 1 1 36 36 GLY HA3 H 1 4.032 0.006 . 1 . . . A 36 GLY HA3 . 19542 1 391 . 1 1 36 36 GLY CA C 13 45.878 0.000 . 1 . . . A 36 GLY CA . 19542 1 392 . 1 1 36 36 GLY N N 15 106.726 0.000 . 1 . . . A 36 GLY N . 19542 1 393 . 1 1 37 37 CYS H H 1 8.505 0.003 . 1 . . . A 37 CYS H . 19542 1 394 . 1 1 37 37 CYS HA H 1 5.874 0.005 . 1 . . . A 37 CYS HA . 19542 1 395 . 1 1 37 37 CYS HB2 H 1 2.829 0.001 . 1 . . . A 37 CYS HB2 . 19542 1 396 . 1 1 37 37 CYS HB3 H 1 3.454 0.002 . 1 . . . A 37 CYS HB3 . 19542 1 397 . 1 1 37 37 CYS CA C 13 55.955 0.000 . 1 . . . A 37 CYS CA . 19542 1 398 . 1 1 37 37 CYS CB C 13 48.202 0.015 . 1 . . . A 37 CYS CB . 19542 1 399 . 1 1 37 37 CYS N N 15 124.584 0.000 . 1 . . . A 37 CYS N . 19542 1 400 . 1 1 38 38 SER H H 1 9.749 0.002 . 1 . . . A 38 SER H . 19542 1 401 . 1 1 38 38 SER HA H 1 4.980 0.009 . 1 . . . A 38 SER HA . 19542 1 402 . 1 1 38 38 SER HB2 H 1 3.808 0.006 . 1 . . . A 38 SER HB2 . 19542 1 403 . 1 1 38 38 SER HB3 H 1 4.155 0.004 . 1 . . . A 38 SER HB3 . 19542 1 404 . 1 1 38 38 SER CA C 13 58.792 0.000 . 1 . . . A 38 SER CA . 19542 1 405 . 1 1 38 38 SER CB C 13 65.971 0.018 . 1 . . . A 38 SER CB . 19542 1 406 . 1 1 38 38 SER N N 15 115.036 0.000 . 1 . . . A 38 SER N . 19542 1 407 . 1 1 39 39 SER H H 1 9.161 0.002 . 1 . . . A 39 SER H . 19542 1 408 . 1 1 39 39 SER HA H 1 4.827 0.008 . 1 . . . A 39 SER HA . 19542 1 409 . 1 1 39 39 SER HB2 H 1 4.021 0.002 . 1 . . . A 39 SER HB2 . 19542 1 410 . 1 1 39 39 SER HB3 H 1 4.147 0.005 . 1 . . . A 39 SER HB3 . 19542 1 411 . 1 1 39 39 SER CA C 13 60.040 0.000 . 1 . . . A 39 SER CA . 19542 1 412 . 1 1 39 39 SER CB C 13 63.784 0.000 . 1 . . . A 39 SER CB . 19542 1 413 . 1 1 39 39 SER N N 15 117.276 0.000 . 1 . . . A 39 SER N . 19542 1 414 . 1 1 40 40 SER H H 1 7.911 0.002 . 1 . . . A 40 SER H . 19542 1 415 . 1 1 40 40 SER HA H 1 4.660 0.007 . 1 . . . A 40 SER HA . 19542 1 416 . 1 1 40 40 SER HB2 H 1 3.729 0.002 . 1 . . . A 40 SER HB2 . 19542 1 417 . 1 1 40 40 SER HB3 H 1 3.729 0.002 . 1 . . . A 40 SER HB3 . 19542 1 418 . 1 1 40 40 SER CA C 13 55.868 0.000 . 1 . . . A 40 SER CA . 19542 1 419 . 1 1 40 40 SER CB C 13 64.868 0.000 . 1 . . . A 40 SER CB . 19542 1 420 . 1 1 40 40 SER N N 15 115.041 0.000 . 1 . . . A 40 SER N . 19542 1 421 . 1 1 41 41 CYS H H 1 8.067 0.001 . 1 . . . A 41 CYS H . 19542 1 422 . 1 1 41 41 CYS HA H 1 4.309 0.003 . 1 . . . A 41 CYS HA . 19542 1 423 . 1 1 41 41 CYS HB2 H 1 1.780 0.003 . 1 . . . A 41 CYS HB2 . 19542 1 424 . 1 1 41 41 CYS HB3 H 1 2.115 0.003 . 1 . . . A 41 CYS HB3 . 19542 1 425 . 1 1 41 41 CYS CA C 13 57.567 0.000 . 1 . . . A 41 CYS CA . 19542 1 426 . 1 1 41 41 CYS CB C 13 40.000 0.000 . 1 . . . A 41 CYS CB . 19542 1 427 . 1 1 41 41 CYS N N 15 124.146 0.000 . 1 . . . A 41 CYS N . 19542 1 428 . 1 1 42 42 SER H H 1 8.491 0.007 . 1 . . . A 42 SER H . 19542 1 429 . 1 1 42 42 SER HA H 1 4.611 0.000 . 1 . . . A 42 SER HA . 19542 1 430 . 1 1 42 42 SER HB2 H 1 3.719 0.003 . 1 . . . A 42 SER HB2 . 19542 1 431 . 1 1 42 42 SER HB3 H 1 3.586 0.003 . 1 . . . A 42 SER HB3 . 19542 1 432 . 1 1 42 42 SER CA C 13 59.020 0.000 . 1 . . . A 42 SER CA . 19542 1 433 . 1 1 42 42 SER CB C 13 64.112 0.000 . 1 . . . A 42 SER CB . 19542 1 434 . 1 1 42 42 SER N N 15 118.590 0.000 . 1 . . . A 42 SER N . 19542 1 435 . 1 1 43 43 GLU H H 1 8.861 0.001 . 1 . . . A 43 GLU H . 19542 1 436 . 1 1 43 43 GLU HA H 1 4.649 0.003 . 1 . . . A 43 GLU HA . 19542 1 437 . 1 1 43 43 GLU HB2 H 1 2.075 0.007 . 1 . . . A 43 GLU HB2 . 19542 1 438 . 1 1 43 43 GLU HB3 H 1 2.075 0.007 . 1 . . . A 43 GLU HB3 . 19542 1 439 . 1 1 43 43 GLU HG2 H 1 2.375 0.006 . 1 . . . A 43 GLU HG2 . 19542 1 440 . 1 1 43 43 GLU HG3 H 1 2.546 0.003 . 1 . . . A 43 GLU HG3 . 19542 1 441 . 1 1 43 43 GLU CA C 13 56.856 0.000 . 1 . . . A 43 GLU CA . 19542 1 442 . 1 1 43 43 GLU CB C 13 29.206 0.000 . 1 . . . A 43 GLU CB . 19542 1 443 . 1 1 43 43 GLU CG C 13 35.183 0.013 . 1 . . . A 43 GLU CG . 19542 1 444 . 1 1 43 43 GLU N N 15 118.830 0.000 . 1 . . . A 43 GLU N . 19542 1 445 . 1 1 44 44 THR H H 1 9.030 0.005 . 1 . . . A 44 THR H . 19542 1 446 . 1 1 44 44 THR HA H 1 4.619 0.007 . 1 . . . A 44 THR HA . 19542 1 447 . 1 1 44 44 THR HB H 1 4.751 0.006 . 1 . . . A 44 THR HB . 19542 1 448 . 1 1 44 44 THR HG21 H 1 1.183 0.006 . 1 . . . A 44 THR HG21 . 19542 1 449 . 1 1 44 44 THR HG22 H 1 1.183 0.006 . 1 . . . A 44 THR HG22 . 19542 1 450 . 1 1 44 44 THR HG23 H 1 1.183 0.006 . 1 . . . A 44 THR HG23 . 19542 1 451 . 1 1 44 44 THR CB C 13 72.341 0.000 . 1 . . . A 44 THR CB . 19542 1 452 . 1 1 44 44 THR CG2 C 13 21.709 0.000 . 1 . . . A 44 THR CG2 . 19542 1 453 . 1 1 44 44 THR N N 15 117.954 0.000 . 1 . . . A 44 THR N . 19542 1 454 . 1 1 45 45 GLU H H 1 8.837 0.002 . 1 . . . A 45 GLU H . 19542 1 455 . 1 1 45 45 GLU HA H 1 4.094 0.002 . 1 . . . A 45 GLU HA . 19542 1 456 . 1 1 45 45 GLU HB2 H 1 2.097 0.006 . 1 . . . A 45 GLU HB2 . 19542 1 457 . 1 1 45 45 GLU HB3 H 1 2.097 0.006 . 1 . . . A 45 GLU HB3 . 19542 1 458 . 1 1 45 45 GLU HG2 H 1 2.430 0.001 . 1 . . . A 45 GLU HG2 . 19542 1 459 . 1 1 45 45 GLU HG3 H 1 2.430 0.001 . 1 . . . A 45 GLU HG3 . 19542 1 460 . 1 1 45 45 GLU CA C 13 58.934 0.000 . 1 . . . A 45 GLU CA . 19542 1 461 . 1 1 45 45 GLU CB C 13 27.009 0.000 . 1 . . . A 45 GLU CB . 19542 1 462 . 1 1 45 45 GLU N N 15 127.100 0.000 . 1 . . . A 45 GLU N . 19542 1 463 . 1 1 46 46 ASN H H 1 8.018 0.000 . 1 . . . A 46 ASN H . 19542 1 464 . 1 1 46 46 ASN HA H 1 4.902 0.003 . 1 . . . A 46 ASN HA . 19542 1 465 . 1 1 46 46 ASN HB2 H 1 2.729 0.001 . 1 . . . A 46 ASN HB2 . 19542 1 466 . 1 1 46 46 ASN HB3 H 1 3.030 0.006 . 1 . . . A 46 ASN HB3 . 19542 1 467 . 1 1 46 46 ASN HD21 H 1 6.967 0.002 . 1 . . . A 46 ASN HD21 . 19542 1 468 . 1 1 46 46 ASN HD22 H 1 7.551 0.001 . 1 . . . A 46 ASN HD22 . 19542 1 469 . 1 1 46 46 ASN CA C 13 53.244 0.000 . 1 . . . A 46 ASN CA . 19542 1 470 . 1 1 46 46 ASN CB C 13 40.053 0.015 . 1 . . . A 46 ASN CB . 19542 1 471 . 1 1 46 46 ASN ND2 N 15 112.802 0.000 . 1 . . . A 46 ASN ND2 . 19542 1 472 . 1 1 47 47 ASN H H 1 7.835 0.002 . 1 . . . A 47 ASN H . 19542 1 473 . 1 1 47 47 ASN HA H 1 5.362 0.004 . 1 . . . A 47 ASN HA . 19542 1 474 . 1 1 47 47 ASN HB2 H 1 3.035 0.008 . 1 . . . A 47 ASN HB2 . 19542 1 475 . 1 1 47 47 ASN HB3 H 1 2.397 0.004 . 1 . . . A 47 ASN HB3 . 19542 1 476 . 1 1 47 47 ASN HD21 H 1 5.818 0.004 . 1 . . . A 47 ASN HD21 . 19542 1 477 . 1 1 47 47 ASN HD22 H 1 7.220 0.002 . 1 . . . A 47 ASN HD22 . 19542 1 478 . 1 1 47 47 ASN CA C 13 53.979 0.000 . 1 . . . A 47 ASN CA . 19542 1 479 . 1 1 47 47 ASN CB C 13 41.749 0.000 . 1 . . . A 47 ASN CB . 19542 1 480 . 1 1 47 47 ASN N N 15 120.765 0.000 . 1 . . . A 47 ASN N . 19542 1 481 . 1 1 48 48 LYS H H 1 8.548 0.002 . 1 . . . A 48 LYS H . 19542 1 482 . 1 1 48 48 LYS HA H 1 4.842 0.000 . 1 . . . A 48 LYS HA . 19542 1 483 . 1 1 48 48 LYS HB2 H 1 1.809 0.002 . 1 . . . A 48 LYS HB2 . 19542 1 484 . 1 1 48 48 LYS HB3 H 1 1.900 0.001 . 1 . . . A 48 LYS HB3 . 19542 1 485 . 1 1 48 48 LYS HG2 H 1 1.403 0.001 . 1 . . . A 48 LYS HG2 . 19542 1 486 . 1 1 48 48 LYS HG3 H 1 1.526 0.006 . 1 . . . A 48 LYS HG3 . 19542 1 487 . 1 1 48 48 LYS CB C 13 34.398 0.018 . 1 . . . A 48 LYS CB . 19542 1 488 . 1 1 48 48 LYS CG C 13 24.572 0.017 . 1 . . . A 48 LYS CG . 19542 1 489 . 1 1 48 48 LYS N N 15 123.576 0.000 . 1 . . . A 48 LYS N . 19542 1 490 . 1 1 49 49 CYS H H 1 8.873 0.000 . 1 . . . A 49 CYS H . 19542 1 491 . 1 1 49 49 CYS HA H 1 5.553 0.006 . 1 . . . A 49 CYS HA . 19542 1 492 . 1 1 49 49 CYS HB2 H 1 2.908 0.005 . 1 . . . A 49 CYS HB2 . 19542 1 493 . 1 1 49 49 CYS HB3 H 1 2.908 0.005 . 1 . . . A 49 CYS HB3 . 19542 1 494 . 1 1 49 49 CYS CA C 13 53.386 0.000 . 1 . . . A 49 CYS CA . 19542 1 495 . 1 1 49 49 CYS CB C 13 44.935 0.000 . 1 . . . A 49 CYS CB . 19542 1 496 . 1 1 49 49 CYS N N 15 116.141 0.000 . 1 . . . A 49 CYS N . 19542 1 497 . 1 1 50 50 CYS H H 1 9.389 0.001 . 1 . . . A 50 CYS H . 19542 1 498 . 1 1 50 50 CYS HA H 1 5.265 0.006 . 1 . . . A 50 CYS HA . 19542 1 499 . 1 1 50 50 CYS HB2 H 1 3.747 0.000 . 1 . . . A 50 CYS HB2 . 19542 1 500 . 1 1 50 50 CYS HB3 H 1 3.694 0.005 . 1 . . . A 50 CYS HB3 . 19542 1 501 . 1 1 50 50 CYS CA C 13 55.983 0.000 . 1 . . . A 50 CYS CA . 19542 1 502 . 1 1 50 50 CYS CB C 13 46.111 0.000 . 1 . . . A 50 CYS CB . 19542 1 503 . 1 1 50 50 CYS N N 15 118.484 0.000 . 1 . . . A 50 CYS N . 19542 1 504 . 1 1 51 51 SER H H 1 9.290 0.000 . 1 . . . A 51 SER H . 19542 1 505 . 1 1 51 51 SER HA H 1 5.016 0.004 . 1 . . . A 51 SER HA . 19542 1 506 . 1 1 51 51 SER HB2 H 1 3.947 0.008 . 1 . . . A 51 SER HB2 . 19542 1 507 . 1 1 51 51 SER HB3 H 1 3.947 0.008 . 1 . . . A 51 SER HB3 . 19542 1 508 . 1 1 51 51 SER CA C 13 58.118 0.000 . 1 . . . A 51 SER CA . 19542 1 509 . 1 1 51 51 SER CB C 13 64.457 0.000 . 1 . . . A 51 SER CB . 19542 1 510 . 1 1 51 51 SER N N 15 115.213 0.000 . 1 . . . A 51 SER N . 19542 1 511 . 1 1 52 52 THR H H 1 7.624 0.003 . 1 . . . A 52 THR H . 19542 1 512 . 1 1 52 52 THR HA H 1 4.692 0.004 . 1 . . . A 52 THR HA . 19542 1 513 . 1 1 52 52 THR HB H 1 4.284 0.000 . 1 . . . A 52 THR HB . 19542 1 514 . 1 1 52 52 THR HG21 H 1 1.204 0.001 . 1 . . . A 52 THR HG21 . 19542 1 515 . 1 1 52 52 THR HG22 H 1 1.204 0.001 . 1 . . . A 52 THR HG22 . 19542 1 516 . 1 1 52 52 THR HG23 H 1 1.204 0.001 . 1 . . . A 52 THR HG23 . 19542 1 517 . 1 1 52 52 THR CA C 13 59.835 0.000 . 1 . . . A 52 THR CA . 19542 1 518 . 1 1 52 52 THR CB C 13 71.872 0.000 . 1 . . . A 52 THR CB . 19542 1 519 . 1 1 52 52 THR CG2 C 13 22.007 0.000 . 1 . . . A 52 THR CG2 . 19542 1 520 . 1 1 52 52 THR N N 15 112.156 0.000 . 1 . . . A 52 THR N . 19542 1 521 . 1 1 53 53 ASP H H 1 8.410 0.000 . 1 . . . A 53 ASP H . 19542 1 522 . 1 1 53 53 ASP HA H 1 4.970 0.006 . 1 . . . A 53 ASP HA . 19542 1 523 . 1 1 53 53 ASP HB2 H 1 2.278 0.003 . 1 . . . A 53 ASP HB2 . 19542 1 524 . 1 1 53 53 ASP HB3 H 1 2.584 0.004 . 1 . . . A 53 ASP HB3 . 19542 1 525 . 1 1 53 53 ASP CA C 13 55.485 0.000 . 1 . . . A 53 ASP CA . 19542 1 526 . 1 1 53 53 ASP CB C 13 40.722 0.000 . 1 . . . A 53 ASP CB . 19542 1 527 . 1 1 53 53 ASP N N 15 119.869 0.000 . 1 . . . A 53 ASP N . 19542 1 528 . 1 1 54 54 ARG H H 1 9.306 0.000 . 1 . . . A 54 ARG H . 19542 1 529 . 1 1 54 54 ARG HA H 1 3.185 0.005 . 1 . . . A 54 ARG HA . 19542 1 530 . 1 1 54 54 ARG HB2 H 1 2.093 0.005 . 1 . . . A 54 ARG HB2 . 19542 1 531 . 1 1 54 54 ARG HB3 H 1 2.093 0.005 . 1 . . . A 54 ARG HB3 . 19542 1 532 . 1 1 54 54 ARG HG2 H 1 1.177 0.007 . 1 . . . A 54 ARG HG2 . 19542 1 533 . 1 1 54 54 ARG HG3 H 1 0.745 0.007 . 1 . . . A 54 ARG HG3 . 19542 1 534 . 1 1 54 54 ARG HD2 H 1 3.092 0.009 . 1 . . . A 54 ARG HD2 . 19542 1 535 . 1 1 54 54 ARG HD3 H 1 3.172 0.010 . 1 . . . A 54 ARG HD3 . 19542 1 536 . 1 1 54 54 ARG HE H 1 7.389 0.006 . 1 . . . A 54 ARG HE . 19542 1 537 . 1 1 54 54 ARG CA C 13 57.962 0.000 . 1 . . . A 54 ARG CA . 19542 1 538 . 1 1 54 54 ARG CB C 13 28.429 0.000 . 1 . . . A 54 ARG CB . 19542 1 539 . 1 1 54 54 ARG CG C 13 28.402 0.000 . 1 . . . A 54 ARG CG . 19542 1 540 . 1 1 54 54 ARG N N 15 111.677 0.000 . 1 . . . A 54 ARG N . 19542 1 541 . 1 1 55 55 CYS H H 1 7.995 0.003 . 1 . . . A 55 CYS H . 19542 1 542 . 1 1 55 55 CYS HA H 1 4.561 0.003 . 1 . . . A 55 CYS HA . 19542 1 543 . 1 1 55 55 CYS HB2 H 1 3.422 0.003 . 1 . . . A 55 CYS HB2 . 19542 1 544 . 1 1 55 55 CYS HB3 H 1 3.866 0.005 . 1 . . . A 55 CYS HB3 . 19542 1 545 . 1 1 55 55 CYS CA C 13 57.814 0.000 . 1 . . . A 55 CYS CA . 19542 1 546 . 1 1 55 55 CYS CB C 13 46.236 0.000 . 1 . . . A 55 CYS CB . 19542 1 547 . 1 1 56 56 ASN H H 1 8.755 0.001 . 1 . . . A 56 ASN H . 19542 1 548 . 1 1 56 56 ASN HA H 1 4.810 0.003 . 1 . . . A 56 ASN HA . 19542 1 549 . 1 1 56 56 ASN HB2 H 1 2.349 0.004 . 1 . . . A 56 ASN HB2 . 19542 1 550 . 1 1 56 56 ASN HB3 H 1 2.867 0.001 . 1 . . . A 56 ASN HB3 . 19542 1 551 . 1 1 56 56 ASN HD21 H 1 8.214 0.003 . 1 . . . A 56 ASN HD21 . 19542 1 552 . 1 1 56 56 ASN HD22 H 1 7.955 0.003 . 1 . . . A 56 ASN HD22 . 19542 1 553 . 1 1 56 56 ASN CA C 13 52.366 0.000 . 1 . . . A 56 ASN CA . 19542 1 554 . 1 1 56 56 ASN CB C 13 37.837 0.028 . 1 . . . A 56 ASN CB . 19542 1 555 . 1 1 56 56 ASN N N 15 121.881 0.000 . 1 . . . A 56 ASN N . 19542 1 556 . 1 1 56 56 ASN ND2 N 15 114.994 0.006 . 1 . . . A 56 ASN ND2 . 19542 1 557 . 1 1 57 57 LYS H H 1 6.874 0.003 . 1 . . . A 57 LYS H . 19542 1 558 . 1 1 57 57 LYS HA H 1 3.046 0.004 . 1 . . . A 57 LYS HA . 19542 1 559 . 1 1 57 57 LYS HB2 H 1 1.535 0.003 . 1 . . . A 57 LYS HB2 . 19542 1 560 . 1 1 57 57 LYS HB3 H 1 1.535 0.003 . 1 . . . A 57 LYS HB3 . 19542 1 561 . 1 1 57 57 LYS HG2 H 1 0.878 0.003 . 1 . . . A 57 LYS HG2 . 19542 1 562 . 1 1 57 57 LYS HG3 H 1 1.184 0.006 . 1 . . . A 57 LYS HG3 . 19542 1 563 . 1 1 57 57 LYS HE2 H 1 2.918 0.007 . 1 . . . A 57 LYS HE2 . 19542 1 564 . 1 1 57 57 LYS HE3 H 1 2.918 0.007 . 1 . . . A 57 LYS HE3 . 19542 1 565 . 1 1 57 57 LYS HZ1 H 1 7.493 0.000 . 1 . . . A 57 LYS HZ1 . 19542 1 566 . 1 1 57 57 LYS HZ2 H 1 7.493 0.000 . 1 . . . A 57 LYS HZ2 . 19542 1 567 . 1 1 57 57 LYS HZ3 H 1 7.493 0.000 . 1 . . . A 57 LYS HZ3 . 19542 1 568 . 1 1 57 57 LYS C C 13 6.768 0.003 . 1 . . . A 57 LYS C . 19542 1 569 . 1 1 57 57 LYS CA C 13 59.018 0.000 . 1 . . . A 57 LYS CA . 19542 1 570 . 1 1 57 57 LYS CB C 13 33.100 0.000 . 1 . . . A 57 LYS CB . 19542 1 571 . 1 1 57 57 LYS CG C 13 24.397 0.000 . 1 . . . A 57 LYS CG . 19542 1 572 . 1 1 57 57 LYS N N 15 124.419 0.000 . 1 . . . A 57 LYS N . 19542 1 stop_ save_