data_34468 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34468 _Entry.Title ; Solution structure of the antifungal protein PAFC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-19 _Entry.Accession_date 2019-12-19 _Entry.Last_release_date 2020-01-06 _Entry.Original_release_date 2020-01-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34468 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Czajlik A. . . . 34468 2 J. Holzknecht J. . . . 34468 3 F. Marx F. . . . 34468 4 G. Batta G. . . . 34468 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34468 'DISULPHIDE PROTEIN' . 34468 PAFC . 34468 'SOLUTION STRUCTURE' . 34468 'STRUCTURE FROM CYANA 2.1' . 34468 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34468 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 220 34468 '15N chemical shifts' 68 34468 '1H chemical shifts' 346 34468 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 . . 2020-10-23 . original BMRB . 34468 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6TRM . 34468 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34468 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure and dynamics of the antifungal protein PAFC ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Czajlik A. . . . 34468 1 2 J. Holzknecht J. . . . 34468 1 3 F. Marx F. . . . 34468 1 4 G. Batta G. . . . 34468 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34468 _Assembly.ID 1 _Assembly.Name 'Pc21g12970 protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 34468 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 34468 1 2 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 34468 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . . . 34468 1 4 disulfide single . 1 . 1 CYS 49 49 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . . . 34468 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34468 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; DTCGGGYGVDQRRTNSPCQA SNGDRHFCGCDRTGIVECKG GKWTEIQDCGGASCRGVSQG GARC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6639.278 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ASP . 34468 1 2 . THR . 34468 1 3 . CYS . 34468 1 4 . GLY . 34468 1 5 . GLY . 34468 1 6 . GLY . 34468 1 7 . TYR . 34468 1 8 . GLY . 34468 1 9 . VAL . 34468 1 10 . ASP . 34468 1 11 . GLN . 34468 1 12 . ARG . 34468 1 13 . ARG . 34468 1 14 . THR . 34468 1 15 . ASN . 34468 1 16 . SER . 34468 1 17 . PRO . 34468 1 18 . CYS . 34468 1 19 . GLN . 34468 1 20 . ALA . 34468 1 21 . SER . 34468 1 22 . ASN . 34468 1 23 . GLY . 34468 1 24 . ASP . 34468 1 25 . ARG . 34468 1 26 . HIS . 34468 1 27 . PHE . 34468 1 28 . CYS . 34468 1 29 . GLY . 34468 1 30 . CYS . 34468 1 31 . ASP . 34468 1 32 . ARG . 34468 1 33 . THR . 34468 1 34 . GLY . 34468 1 35 . ILE . 34468 1 36 . VAL . 34468 1 37 . GLU . 34468 1 38 . CYS . 34468 1 39 . LYS . 34468 1 40 . GLY . 34468 1 41 . GLY . 34468 1 42 . LYS . 34468 1 43 . TRP . 34468 1 44 . THR . 34468 1 45 . GLU . 34468 1 46 . ILE . 34468 1 47 . GLN . 34468 1 48 . ASP . 34468 1 49 . CYS . 34468 1 50 . GLY . 34468 1 51 . GLY . 34468 1 52 . ALA . 34468 1 53 . SER . 34468 1 54 . CYS . 34468 1 55 . ARG . 34468 1 56 . GLY . 34468 1 57 . VAL . 34468 1 58 . SER . 34468 1 59 . GLN . 34468 1 60 . GLY . 34468 1 61 . GLY . 34468 1 62 . ALA . 34468 1 63 . ARG . 34468 1 64 . CYS . 34468 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 . ASP 1 1 34468 1 . THR 2 2 34468 1 . CYS 3 3 34468 1 . GLY 4 4 34468 1 . GLY 5 5 34468 1 . GLY 6 6 34468 1 . TYR 7 7 34468 1 . GLY 8 8 34468 1 . VAL 9 9 34468 1 . ASP 10 10 34468 1 . GLN 11 11 34468 1 . ARG 12 12 34468 1 . ARG 13 13 34468 1 . THR 14 14 34468 1 . ASN 15 15 34468 1 . SER 16 16 34468 1 . PRO 17 17 34468 1 . CYS 18 18 34468 1 . GLN 19 19 34468 1 . ALA 20 20 34468 1 . SER 21 21 34468 1 . ASN 22 22 34468 1 . GLY 23 23 34468 1 . ASP 24 24 34468 1 . ARG 25 25 34468 1 . HIS 26 26 34468 1 . PHE 27 27 34468 1 . CYS 28 28 34468 1 . GLY 29 29 34468 1 . CYS 30 30 34468 1 . ASP 31 31 34468 1 . ARG 32 32 34468 1 . THR 33 33 34468 1 . GLY 34 34 34468 1 . ILE 35 35 34468 1 . VAL 36 36 34468 1 . GLU 37 37 34468 1 . CYS 38 38 34468 1 . LYS 39 39 34468 1 . GLY 40 40 34468 1 . GLY 41 41 34468 1 . LYS 42 42 34468 1 . TRP 43 43 34468 1 . THR 44 44 34468 1 . GLU 45 45 34468 1 . ILE 46 46 34468 1 . GLN 47 47 34468 1 . ASP 48 48 34468 1 . CYS 49 49 34468 1 . GLY 50 50 34468 1 . GLY 51 51 34468 1 . ALA 52 52 34468 1 . SER 53 53 34468 1 . CYS 54 54 34468 1 . ARG 55 55 34468 1 . GLY 56 56 34468 1 . VAL 57 57 34468 1 . SER 58 58 34468 1 . GLN 59 59 34468 1 . GLY 60 60 34468 1 . GLY 61 61 34468 1 . ALA 62 62 34468 1 . ARG 63 63 34468 1 . CYS 64 64 34468 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 34468 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 500485 organism . 'Penicillium rubens Wisconsin 54-1255' 'Penicillium rubens Wisconsin 54-1255' . . Eukaryota Fungi Penicillium rubens . . . . . . . 10002 . . . 'Pc21g12970, PCH_Pc21g12970' . 34468 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 34468 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Penicillium rubens Wisconsin 54-1255' . . 500485 . . . . 10002 plasmid . . pSK275pafC . . . 34468 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34468 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-100% 2H] acetic acid, 1.5 mM PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34468 1 2 PAFC 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 34468 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34468 1 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34468 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34468 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-100% 2H] acetic acid, 650 uM [U-100% 13C; U-100% 15N] PAFC, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34468 2 2 PAFC '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 650 . . uM . . . . 34468 2 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 34468 2 4 D2O [U-2H] . . . . . . 5 . . % . . . . 34468 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 34468 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.007 0.0007 M 34468 1 pH 4.5 0.05 pH 34468 1 pressure 1 0.01 atm 34468 1 temperature 298 1 K 34468 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 34468 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 0.007 0.0007 M 34468 2 pH 4.5 0.05 pH 34468 2 pressure 1 0.01 atm 34468 2 temperature 298 1 K 34468 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34468 _Software.ID 1 _Software.Type . _Software.Name TALOS _Software.Version N _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34468 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34468 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34468 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34468 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34468 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34468 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34468 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34468 3 . 'peak picking' 34468 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34468 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34468 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34468 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34468 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700.13 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 34468 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700.13 . . . 34468 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 34468 _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-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 9 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 10 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 11 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 12 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 13 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 14 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34468 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34468 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . 34468 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . 34468 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 'separate tube (no insert) similar to the experimental sample tube' . . . . 34468 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34468 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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-15N HSQC' . . . 34468 1 2 '2D 1H-13C HSQC' . . . 34468 1 3 '2D 1H-1H NOESY' . . . 34468 1 4 '2D 1H-1H TOCSY' . . . 34468 1 5 '3D 1H-15N NOESY' . . . 34468 1 6 '3D HN(COCA)CB' . . . 34468 1 7 '3D HNCACB' . . . 34468 1 8 '3D HN(CO)CA' . . . 34468 1 9 '3D HNCA' . . . 34468 1 10 '3D HNHA' . . . 34468 1 11 '3D 1H-15N TOCSY' . . . 34468 1 12 '3D HN(CA)CO' . . . 34468 1 13 '3D HNCO' . . . 34468 1 14 '3D HCCH-TOCSY' . . . 34468 1 15 '3D 1H-13C NOESY aliphatic' . . . 34468 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASP HA H 1 4.505 0.020 . 1 . . 671 . A 1 ASP HA . 34468 1 2 . 1 . 1 1 1 ASP HB2 H 1 2.600 0.020 . 2 . . 672 . A 1 ASP HB2 . 34468 1 3 . 1 . 1 1 1 ASP HB3 H 1 3.048 0.020 . 2 . . 673 . A 1 ASP HB3 . 34468 1 4 . 1 . 1 1 1 ASP C C 13 173.766 0.300 . 1 . . 266 . A 1 ASP C . 34468 1 5 . 1 . 1 1 1 ASP CA C 13 53.539 0.300 . 1 . . 42 . A 1 ASP CA . 34468 1 6 . 1 . 1 1 1 ASP CB C 13 39.720 0.300 . 1 . . 670 . A 1 ASP CB . 34468 1 7 . 1 . 1 2 2 THR H H 1 8.550 0.020 . 1 . . 1 . A 2 THR H . 34468 1 8 . 1 . 1 2 2 THR HA H 1 4.203 0.020 . 1 . . 341 . A 2 THR HA . 34468 1 9 . 1 . 1 2 2 THR HB H 1 4.721 0.020 . 1 . . 385 . A 2 THR HB . 34468 1 10 . 1 . 1 2 2 THR HG21 H 1 1.086 0.020 . 1 . . 342 . A 2 THR HG21 . 34468 1 11 . 1 . 1 2 2 THR HG22 H 1 1.086 0.020 . 1 . . 342 . A 2 THR HG22 . 34468 1 12 . 1 . 1 2 2 THR HG23 H 1 1.086 0.020 . 1 . . 342 . A 2 THR HG23 . 34468 1 13 . 1 . 1 2 2 THR C C 13 173.814 0.300 . 1 . . 268 . A 2 THR C . 34468 1 14 . 1 . 1 2 2 THR CA C 13 61.237 0.300 . 1 . . 41 . A 2 THR CA . 34468 1 15 . 1 . 1 2 2 THR CB C 13 68.862 0.300 . 1 . . 343 . A 2 THR CB . 34468 1 16 . 1 . 1 2 2 THR CG2 C 13 21.555 0.020 . 1 . . 344 . A 2 THR CG2 . 34468 1 17 . 1 . 1 2 2 THR N N 15 111.710 0.300 . 1 . . 3 . A 2 THR N . 34468 1 18 . 1 . 1 3 3 CYS H H 1 8.940 0.020 . 1 . . 4 . A 3 CYS H . 34468 1 19 . 1 . 1 3 3 CYS HA H 1 3.851 0.020 . 1 . . 345 . A 3 CYS HA . 34468 1 20 . 1 . 1 3 3 CYS HB2 H 1 2.334 0.020 . 2 . . 346 . A 3 CYS HB2 . 34468 1 21 . 1 . 1 3 3 CYS HB3 H 1 1.547 0.020 . 2 . . 347 . A 3 CYS HB3 . 34468 1 22 . 1 . 1 3 3 CYS C C 13 173.273 0.300 . 1 . . 270 . A 3 CYS C . 34468 1 23 . 1 . 1 3 3 CYS CA C 13 58.721 0.300 . 1 . . 43 . A 3 CYS CA . 34468 1 24 . 1 . 1 3 3 CYS CB C 13 41.616 0.300 . 1 . . 348 . A 3 CYS CB . 34468 1 25 . 1 . 1 3 3 CYS N N 15 115.592 0.300 . 1 . . 5 . A 3 CYS N . 34468 1 26 . 1 . 1 4 4 GLY H H 1 7.410 0.020 . 1 . . 6 . A 4 GLY H . 34468 1 27 . 1 . 1 4 4 GLY HA2 H 1 4.359 0.020 . 2 . . 349 . A 4 GLY HA2 . 34468 1 28 . 1 . 1 4 4 GLY HA3 H 1 3.645 0.020 . 2 . . 350 . A 4 GLY HA3 . 34468 1 29 . 1 . 1 4 4 GLY C C 13 174.606 0.300 . 1 . . 272 . A 4 GLY C . 34468 1 30 . 1 . 1 4 4 GLY CA C 13 43.627 0.300 . 1 . . 46 . A 4 GLY CA . 34468 1 31 . 1 . 1 4 4 GLY N N 15 105.526 0.300 . 1 . . 8 . A 4 GLY N . 34468 1 32 . 1 . 1 5 5 GLY H H 1 8.704 0.020 . 1 . . 10 . A 5 GLY H . 34468 1 33 . 1 . 1 5 5 GLY HA2 H 1 3.892 0.020 . 2 . . 351 . A 5 GLY HA2 . 34468 1 34 . 1 . 1 5 5 GLY HA3 H 1 3.746 0.020 . 2 . . 352 . A 5 GLY HA3 . 34468 1 35 . 1 . 1 5 5 GLY C C 13 175.267 0.300 . 1 . . 273 . A 5 GLY C . 34468 1 36 . 1 . 1 5 5 GLY CA C 13 46.762 0.300 . 1 . . 47 . A 5 GLY CA . 34468 1 37 . 1 . 1 5 5 GLY N N 15 108.966 0.300 . 1 . . 11 . A 5 GLY N . 34468 1 38 . 1 . 1 6 6 GLY H H 1 8.789 0.020 . 1 . . 20 . A 6 GLY H . 34468 1 39 . 1 . 1 6 6 GLY HA2 H 1 3.895 0.020 . 2 . . 353 . A 6 GLY HA2 . 34468 1 40 . 1 . 1 6 6 GLY HA3 H 1 3.663 0.020 . 2 . . 354 . A 6 GLY HA3 . 34468 1 41 . 1 . 1 6 6 GLY C C 13 174.324 0.300 . 1 . . 274 . A 6 GLY C . 34468 1 42 . 1 . 1 6 6 GLY CA C 13 45.191 0.300 . 1 . . 48 . A 6 GLY CA . 34468 1 43 . 1 . 1 6 6 GLY N N 15 111.615 0.300 . 1 . . 22 . A 6 GLY N . 34468 1 44 . 1 . 1 7 7 TYR H H 1 7.466 0.020 . 1 . . 16 . A 7 TYR H . 34468 1 45 . 1 . 1 7 7 TYR HA H 1 4.546 0.020 . 1 . . 355 . A 7 TYR HA . 34468 1 46 . 1 . 1 7 7 TYR HB2 H 1 2.928 0.020 . 2 . . 357 . A 7 TYR HB2 . 34468 1 47 . 1 . 1 7 7 TYR HB3 H 1 2.770 0.020 . 2 . . 358 . A 7 TYR HB3 . 34468 1 48 . 1 . 1 7 7 TYR HD1 H 1 6.954 0.020 . 1 . . 666 . A 7 TYR HD1 . 34468 1 49 . 1 . 1 7 7 TYR HD2 H 1 6.954 0.020 . 1 . . 666 . A 7 TYR HD2 . 34468 1 50 . 1 . 1 7 7 TYR HE1 H 1 6.837 0.020 . 1 . . 667 . A 7 TYR HE1 . 34468 1 51 . 1 . 1 7 7 TYR HE2 H 1 6.837 0.020 . 1 . . 667 . A 7 TYR HE2 . 34468 1 52 . 1 . 1 7 7 TYR C C 13 175.929 0.300 . 1 . . 275 . A 7 TYR C . 34468 1 53 . 1 . 1 7 7 TYR CA C 13 58.071 0.300 . 1 . . 49 . A 7 TYR CA . 34468 1 54 . 1 . 1 7 7 TYR CB C 13 39.889 0.300 . 1 . . 356 . A 7 TYR CB . 34468 1 55 . 1 . 1 7 7 TYR N N 15 119.218 0.300 . 1 . . 18 . A 7 TYR N . 34468 1 56 . 1 . 1 8 8 GLY H H 1 9.473 0.020 . 1 . . 14 . A 8 GLY H . 34468 1 57 . 1 . 1 8 8 GLY HA2 H 1 4.467 0.020 . 2 . . 359 . A 8 GLY HA2 . 34468 1 58 . 1 . 1 8 8 GLY HA3 H 1 3.638 0.020 . 2 . . 360 . A 8 GLY HA3 . 34468 1 59 . 1 . 1 8 8 GLY C C 13 175.914 0.300 . 1 . . 277 . A 8 GLY C . 34468 1 60 . 1 . 1 8 8 GLY CA C 13 45.069 0.300 . 1 . . 50 . A 8 GLY CA . 34468 1 61 . 1 . 1 8 8 GLY N N 15 108.251 0.300 . 1 . . 15 . A 8 GLY N . 34468 1 62 . 1 . 1 9 9 VAL H H 1 8.461 0.020 . 1 . . 12 . A 9 VAL H . 34468 1 63 . 1 . 1 9 9 VAL HA H 1 4.226 0.020 . 1 . . 361 . A 9 VAL HA . 34468 1 64 . 1 . 1 9 9 VAL HB H 1 2.354 0.020 . 1 . . 365 . A 9 VAL HB . 34468 1 65 . 1 . 1 9 9 VAL HG11 H 1 1.142 0.020 . 2 . . 366 . A 9 VAL HG11 . 34468 1 66 . 1 . 1 9 9 VAL HG12 H 1 1.142 0.020 . 2 . . 366 . A 9 VAL HG12 . 34468 1 67 . 1 . 1 9 9 VAL HG13 H 1 1.142 0.020 . 2 . . 366 . A 9 VAL HG13 . 34468 1 68 . 1 . 1 9 9 VAL HG21 H 1 0.977 0.020 . 2 . . 367 . A 9 VAL HG21 . 34468 1 69 . 1 . 1 9 9 VAL HG22 H 1 0.977 0.020 . 2 . . 367 . A 9 VAL HG22 . 34468 1 70 . 1 . 1 9 9 VAL HG23 H 1 0.977 0.020 . 2 . . 367 . A 9 VAL HG23 . 34468 1 71 . 1 . 1 9 9 VAL C C 13 175.632 0.300 . 1 . . 278 . A 9 VAL C . 34468 1 72 . 1 . 1 9 9 VAL CA C 13 63.134 0.300 . 1 . . 51 . A 9 VAL CA . 34468 1 73 . 1 . 1 9 9 VAL CB C 13 31.526 0.300 . 1 . . 364 . A 9 VAL CB . 34468 1 74 . 1 . 1 9 9 VAL CG1 C 13 21.157 0.300 . 2 . . 362 . A 9 VAL CG1 . 34468 1 75 . 1 . 1 9 9 VAL CG2 C 13 18.537 0.300 . 2 . . 363 . A 9 VAL CG2 . 34468 1 76 . 1 . 1 9 9 VAL N N 15 114.893 0.300 . 1 . . 13 . A 9 VAL N . 34468 1 77 . 1 . 1 10 10 ASP H H 1 9.210 0.020 . 1 . . 52 . A 10 ASP H . 34468 1 78 . 1 . 1 10 10 ASP HA H 1 4.728 0.020 . 1 . . 368 . A 10 ASP HA . 34468 1 79 . 1 . 1 10 10 ASP HB2 H 1 2.843 0.020 . 2 . . 370 . A 10 ASP HB2 . 34468 1 80 . 1 . 1 10 10 ASP HB3 H 1 2.017 0.020 . 2 . . 371 . A 10 ASP HB3 . 34468 1 81 . 1 . 1 10 10 ASP C C 13 174.817 0.300 . 1 . . 279 . A 10 ASP C . 34468 1 82 . 1 . 1 10 10 ASP CA C 13 52.905 0.300 . 1 . . 54 . A 10 ASP CA . 34468 1 83 . 1 . 1 10 10 ASP CB C 13 40.144 0.300 . 1 . . 369 . A 10 ASP CB . 34468 1 84 . 1 . 1 10 10 ASP N N 15 117.604 0.300 . 1 . . 53 . A 10 ASP N . 34468 1 85 . 1 . 1 11 11 GLN H H 1 7.235 0.020 . 1 . . 32 . A 11 GLN H . 34468 1 86 . 1 . 1 11 11 GLN HA H 1 5.745 0.020 . 1 . . 372 . A 11 GLN HA . 34468 1 87 . 1 . 1 11 11 GLN HB2 H 1 1.856 0.020 . 2 . . 375 . A 11 GLN HB2 . 34468 1 88 . 1 . 1 11 11 GLN HB3 H 1 2.226 0.020 . 2 . . 377 . A 11 GLN HB3 . 34468 1 89 . 1 . 1 11 11 GLN HG2 H 1 1.680 0.020 . 2 . . 376 . A 11 GLN HG2 . 34468 1 90 . 1 . 1 11 11 GLN HG3 H 1 2.244 0.020 . 2 . . 378 . A 11 GLN HG3 . 34468 1 91 . 1 . 1 11 11 GLN HE21 H 1 7.132 0.020 . 1 . . 226 . A 11 GLN HE21 . 34468 1 92 . 1 . 1 11 11 GLN HE22 H 1 6.901 0.020 . 1 . . 228 . A 11 GLN HE22 . 34468 1 93 . 1 . 1 11 11 GLN C C 13 176.647 0.300 . 1 . . 280 . A 11 GLN C . 34468 1 94 . 1 . 1 11 11 GLN CA C 13 54.469 0.300 . 1 . . 55 . A 11 GLN CA . 34468 1 95 . 1 . 1 11 11 GLN CB C 13 33.687 0.300 . 1 . . 373 . A 11 GLN CB . 34468 1 96 . 1 . 1 11 11 GLN CG C 13 36.862 0.300 . 1 . . 374 . A 11 GLN CG . 34468 1 97 . 1 . 1 11 11 GLN N N 15 117.836 0.300 . 1 . . 33 . A 11 GLN N . 34468 1 98 . 1 . 1 11 11 GLN NE2 N 15 116.529 0.300 . 1 . . 227 . A 11 GLN NE2 . 34468 1 99 . 1 . 1 12 12 ARG H H 1 8.947 0.020 . 1 . . 38 . A 12 ARG H . 34468 1 100 . 1 . 1 12 12 ARG HA H 1 3.825 0.020 . 1 . . 573 . A 12 ARG HA . 34468 1 101 . 1 . 1 12 12 ARG HB2 H 1 -0.097 0.020 . 2 . . 575 . A 12 ARG HB2 . 34468 1 102 . 1 . 1 12 12 ARG HB3 H 1 -0.357 0.020 . 2 . . 577 . A 12 ARG HB3 . 34468 1 103 . 1 . 1 12 12 ARG HG2 H 1 0.013 0.020 . 2 . . 579 . A 12 ARG HG2 . 34468 1 104 . 1 . 1 12 12 ARG HG3 H 1 -0.927 0.020 . 2 . . 583 . A 12 ARG HG3 . 34468 1 105 . 1 . 1 12 12 ARG HD2 H 1 2.382 0.020 . 2 . . 580 . A 12 ARG HD2 . 34468 1 106 . 1 . 1 12 12 ARG HD3 H 1 2.810 0.020 . 2 . . 582 . A 12 ARG HD3 . 34468 1 107 . 1 . 1 12 12 ARG C C 13 172.316 0.300 . 1 . . 282 . A 12 ARG C . 34468 1 108 . 1 . 1 12 12 ARG CA C 13 52.647 0.300 . 1 . . 56 . A 12 ARG CA . 34468 1 109 . 1 . 1 12 12 ARG CB C 13 32.639 0.300 . 1 . . 574 . A 12 ARG CB . 34468 1 110 . 1 . 1 12 12 ARG CG C 13 25.125 0.300 . 1 . . 578 . A 12 ARG CG . 34468 1 111 . 1 . 1 12 12 ARG CD C 13 41.660 0.300 . 1 . . 576 . A 12 ARG CD . 34468 1 112 . 1 . 1 12 12 ARG N N 15 124.944 0.300 . 1 . . 40 . A 12 ARG N . 34468 1 113 . 1 . 1 13 13 ARG H H 1 7.112 0.020 . 1 . . 35 . A 13 ARG H . 34468 1 114 . 1 . 1 13 13 ARG HA H 1 4.578 0.020 . 1 . . 584 . A 13 ARG HA . 34468 1 115 . 1 . 1 13 13 ARG HB2 H 1 1.514 0.020 . 2 . . 591 . A 13 ARG HB2 . 34468 1 116 . 1 . 1 13 13 ARG HB3 H 1 1.187 0.020 . 2 . . 592 . A 13 ARG HB3 . 34468 1 117 . 1 . 1 13 13 ARG HG2 H 1 1.591 0.020 . 1 . . 590 . A 13 ARG HG2 . 34468 1 118 . 1 . 1 13 13 ARG HD2 H 1 3.282 0.020 . 2 . . 588 . A 13 ARG HD2 . 34468 1 119 . 1 . 1 13 13 ARG HD3 H 1 3.164 0.020 . 2 . . 589 . A 13 ARG HD3 . 34468 1 120 . 1 . 1 13 13 ARG C C 13 176.981 0.300 . 1 . . 284 . A 13 ARG C . 34468 1 121 . 1 . 1 13 13 ARG CA C 13 55.572 0.300 . 1 . . 57 . A 13 ARG CA . 34468 1 122 . 1 . 1 13 13 ARG CB C 13 30.287 0.300 . 1 . . 586 . A 13 ARG CB . 34468 1 123 . 1 . 1 13 13 ARG CG C 13 26.592 0.300 . 1 . . 587 . A 13 ARG CG . 34468 1 124 . 1 . 1 13 13 ARG CD C 13 43.107 0.300 . 1 . . 585 . A 13 ARG CD . 34468 1 125 . 1 . 1 13 13 ARG N N 15 117.248 0.300 . 1 . . 36 . A 13 ARG N . 34468 1 126 . 1 . 1 14 14 THR H H 1 8.541 0.020 . 1 . . 58 . A 14 THR H . 34468 1 127 . 1 . 1 14 14 THR HA H 1 3.581 0.020 . 1 . . 379 . A 14 THR HA . 34468 1 128 . 1 . 1 14 14 THR HB H 1 3.934 0.020 . 1 . . 384 . A 14 THR HB . 34468 1 129 . 1 . 1 14 14 THR HG21 H 1 1.295 0.020 . 1 . . 381 . A 14 THR HG21 . 34468 1 130 . 1 . 1 14 14 THR HG22 H 1 1.295 0.020 . 1 . . 381 . A 14 THR HG22 . 34468 1 131 . 1 . 1 14 14 THR HG23 H 1 1.295 0.020 . 1 . . 381 . A 14 THR HG23 . 34468 1 132 . 1 . 1 14 14 THR C C 13 173.823 0.300 . 1 . . 286 . A 14 THR C . 34468 1 133 . 1 . 1 14 14 THR CA C 13 66.038 0.300 . 1 . . 60 . A 14 THR CA . 34468 1 134 . 1 . 1 14 14 THR CB C 13 67.836 0.300 . 1 . . 380 . A 14 THR CB . 34468 1 135 . 1 . 1 14 14 THR CG2 C 13 22.899 0.300 . 1 . . 383 . A 14 THR CG2 . 34468 1 136 . 1 . 1 14 14 THR N N 15 129.739 0.300 . 1 . . 59 . A 14 THR N . 34468 1 137 . 1 . 1 15 15 ASN H H 1 10.186 0.020 . 1 . . 61 . A 15 ASN H . 34468 1 138 . 1 . 1 15 15 ASN HA H 1 4.347 0.020 . 1 . . 386 . A 15 ASN HA . 34468 1 139 . 1 . 1 15 15 ASN HB2 H 1 3.242 0.020 . 2 . . 388 . A 15 ASN HB2 . 34468 1 140 . 1 . 1 15 15 ASN HB3 H 1 3.129 0.020 . 2 . . 389 . A 15 ASN HB3 . 34468 1 141 . 1 . 1 15 15 ASN HD21 H 1 7.668 0.020 . 1 . . 223 . A 15 ASN HD21 . 34468 1 142 . 1 . 1 15 15 ASN HD22 H 1 7.060 0.020 . 1 . . 265 . A 15 ASN HD22 . 34468 1 143 . 1 . 1 15 15 ASN C C 13 173.194 0.300 . 1 . . 288 . A 15 ASN C . 34468 1 144 . 1 . 1 15 15 ASN CA C 13 55.586 0.300 . 1 . . 64 . A 15 ASN CA . 34468 1 145 . 1 . 1 15 15 ASN CB C 13 36.946 0.300 . 1 . . 387 . A 15 ASN CB . 34468 1 146 . 1 . 1 15 15 ASN N N 15 121.150 0.300 . 1 . . 63 . A 15 ASN N . 34468 1 147 . 1 . 1 15 15 ASN ND2 N 15 114.274 0.300 . 1 . . 263 . A 15 ASN ND2 . 34468 1 148 . 1 . 1 16 16 SER H H 1 8.293 0.020 . 1 . . 65 . A 16 SER H . 34468 1 149 . 1 . 1 16 16 SER HA H 1 5.018 0.020 . 1 . . 390 . A 16 SER HA . 34468 1 150 . 1 . 1 16 16 SER HB2 H 1 4.172 0.020 . 2 . . 392 . A 16 SER HB2 . 34468 1 151 . 1 . 1 16 16 SER HB3 H 1 3.760 0.020 . 2 . . 393 . A 16 SER HB3 . 34468 1 152 . 1 . 1 16 16 SER C C 13 170.357 0.300 . 1 . . 289 . A 16 SER C . 34468 1 153 . 1 . 1 16 16 SER CA C 13 56.797 0.300 . 1 . . 67 . A 16 SER CA . 34468 1 154 . 1 . 1 16 16 SER CB C 13 63.240 0.300 . 1 . . 391 . A 16 SER CB . 34468 1 155 . 1 . 1 16 16 SER N N 15 116.349 0.300 . 1 . . 66 . A 16 SER N . 34468 1 156 . 1 . 1 17 17 PRO HB2 H 1 2.365 0.020 . 2 . . 656 . A 17 PRO HB2 . 34468 1 157 . 1 . 1 17 17 PRO HB3 H 1 1.851 0.020 . 2 . . 660 . A 17 PRO HB3 . 34468 1 158 . 1 . 1 17 17 PRO HG2 H 1 1.948 0.020 . 2 . . 619 . A 17 PRO HG2 . 34468 1 159 . 1 . 1 17 17 PRO HG3 H 1 2.187 0.020 . 2 . . 661 . A 17 PRO HG3 . 34468 1 160 . 1 . 1 17 17 PRO HD2 H 1 3.919 0.020 . 2 . . 662 . A 17 PRO HD2 . 34468 1 161 . 1 . 1 17 17 PRO HD3 H 1 3.777 0.020 . 2 . . 663 . A 17 PRO HD3 . 34468 1 162 . 1 . 1 17 17 PRO C C 13 174.690 0.300 . 1 . . 292 . A 17 PRO C . 34468 1 163 . 1 . 1 17 17 PRO CA C 13 63.215 0.300 . 1 . . 255 . A 17 PRO CA . 34468 1 164 . 1 . 1 17 17 PRO CB C 13 32.799 0.300 . 1 . . 657 . A 17 PRO CB . 34468 1 165 . 1 . 1 17 17 PRO CG C 13 28.110 0.300 . 1 . . 659 . A 17 PRO CG . 34468 1 166 . 1 . 1 17 17 PRO CD C 13 50.778 0.300 . 1 . . 658 . A 17 PRO CD . 34468 1 167 . 1 . 1 18 18 CYS H H 1 7.553 0.020 . 1 . . 225 . A 18 CYS H . 34468 1 168 . 1 . 1 18 18 CYS HA H 1 4.845 0.020 . 1 . . 394 . A 18 CYS HA . 34468 1 169 . 1 . 1 18 18 CYS HB2 H 1 1.816 0.020 . 2 . . 396 . A 18 CYS HB2 . 34468 1 170 . 1 . 1 18 18 CYS HB3 H 1 1.597 0.020 . 2 . . 397 . A 18 CYS HB3 . 34468 1 171 . 1 . 1 18 18 CYS C C 13 173.087 0.300 . 1 . . 290 . A 18 CYS C . 34468 1 172 . 1 . 1 18 18 CYS CA C 13 52.507 0.300 . 1 . . 254 . A 18 CYS CA . 34468 1 173 . 1 . 1 18 18 CYS CB C 13 45.787 0.300 . 1 . . 395 . A 18 CYS CB . 34468 1 174 . 1 . 1 18 18 CYS N N 15 114.265 0.300 . 1 . . 224 . A 18 CYS N . 34468 1 175 . 1 . 1 19 19 GLN H H 1 8.511 0.020 . 1 . . 250 . A 19 GLN H . 34468 1 176 . 1 . 1 19 19 GLN HA H 1 4.339 0.020 . 1 . . 398 . A 19 GLN HA . 34468 1 177 . 1 . 1 19 19 GLN HB2 H 1 2.270 0.020 . 2 . . 401 . A 19 GLN HB2 . 34468 1 178 . 1 . 1 19 19 GLN HB3 H 1 1.925 0.020 . 2 . . 402 . A 19 GLN HB3 . 34468 1 179 . 1 . 1 19 19 GLN HG2 H 1 2.419 0.020 . 1 . . 404 . A 19 GLN HG2 . 34468 1 180 . 1 . 1 19 19 GLN C C 13 176.915 0.300 . 1 . . 293 . A 19 GLN C . 34468 1 181 . 1 . 1 19 19 GLN CA C 13 55.229 0.300 . 1 . . 252 . A 19 GLN CA . 34468 1 182 . 1 . 1 19 19 GLN CB C 13 30.048 0.300 . 1 . . 399 . A 19 GLN CB . 34468 1 183 . 1 . 1 19 19 GLN CG C 13 34.022 0.300 . 1 . . 400 . A 19 GLN CG . 34468 1 184 . 1 . 1 19 19 GLN N N 15 119.755 0.300 . 1 . . 251 . A 19 GLN N . 34468 1 185 . 1 . 1 20 20 ALA H H 1 8.891 0.020 . 1 . . 247 . A 20 ALA H . 34468 1 186 . 1 . 1 20 20 ALA HA H 1 4.152 0.020 . 1 . . 405 . A 20 ALA HA . 34468 1 187 . 1 . 1 20 20 ALA HB1 H 1 1.449 0.020 . 1 . . 408 . A 20 ALA HB1 . 34468 1 188 . 1 . 1 20 20 ALA HB2 H 1 1.449 0.020 . 1 . . 408 . A 20 ALA HB2 . 34468 1 189 . 1 . 1 20 20 ALA HB3 H 1 1.449 0.020 . 1 . . 408 . A 20 ALA HB3 . 34468 1 190 . 1 . 1 20 20 ALA C C 13 179.195 0.300 . 1 . . 295 . A 20 ALA C . 34468 1 191 . 1 . 1 20 20 ALA CA C 13 54.395 0.300 . 1 . . 249 . A 20 ALA CA . 34468 1 192 . 1 . 1 20 20 ALA CB C 13 17.884 0.300 . 1 . . 407 . A 20 ALA CB . 34468 1 193 . 1 . 1 20 20 ALA N N 15 126.316 0.300 . 1 . . 248 . A 20 ALA N . 34468 1 194 . 1 . 1 21 21 SER H H 1 7.989 0.020 . 1 . . 205 . A 21 SER H . 34468 1 195 . 1 . 1 21 21 SER HA H 1 4.221 0.020 . 1 . . 411 . A 21 SER HA . 34468 1 196 . 1 . 1 21 21 SER HB2 H 1 4.034 0.020 . 2 . . 409 . A 21 SER HB2 . 34468 1 197 . 1 . 1 21 21 SER HB3 H 1 3.898 0.020 . 2 . . 410 . A 21 SER HB3 . 34468 1 198 . 1 . 1 21 21 SER C C 13 175.509 0.300 . 1 . . 297 . A 21 SER C . 34468 1 199 . 1 . 1 21 21 SER CA C 13 59.592 0.300 . 1 . . 229 . A 21 SER CA . 34468 1 200 . 1 . 1 21 21 SER CB C 13 62.170 0.300 . 1 . . 412 . A 21 SER CB . 34468 1 201 . 1 . 1 21 21 SER N N 15 113.418 0.300 . 1 . . 197 . A 21 SER N . 34468 1 202 . 1 . 1 22 22 ASN H H 1 7.918 0.020 . 1 . . 231 . A 22 ASN H . 34468 1 203 . 1 . 1 22 22 ASN HA H 1 4.451 0.020 . 1 . . 413 . A 22 ASN HA . 34468 1 204 . 1 . 1 22 22 ASN HB2 H 1 3.099 0.020 . 2 . . 414 . A 22 ASN HB2 . 34468 1 205 . 1 . 1 22 22 ASN HB3 H 1 2.531 0.020 . 2 . . 415 . A 22 ASN HB3 . 34468 1 206 . 1 . 1 22 22 ASN HD21 H 1 8.485 0.020 . 1 . . 256 . A 22 ASN HD21 . 34468 1 207 . 1 . 1 22 22 ASN HD22 H 1 7.557 0.020 . 1 . . 262 . A 22 ASN HD22 . 34468 1 208 . 1 . 1 22 22 ASN C C 13 176.110 0.300 . 1 . . 298 . A 22 ASN C . 34468 1 209 . 1 . 1 22 22 ASN CA C 13 56.732 0.300 . 1 . . 233 . A 22 ASN CA . 34468 1 210 . 1 . 1 22 22 ASN CB C 13 41.057 0.300 . 1 . . 416 . A 22 ASN CB . 34468 1 211 . 1 . 1 22 22 ASN N N 15 120.226 0.300 . 1 . . 232 . A 22 ASN N . 34468 1 212 . 1 . 1 22 22 ASN ND2 N 15 119.544 0.300 . 1 . . 257 . A 22 ASN ND2 . 34468 1 213 . 1 . 1 23 23 GLY H H 1 8.137 0.020 . 1 . . 234 . A 23 GLY H . 34468 1 214 . 1 . 1 23 23 GLY HA2 H 1 3.902 0.020 . 2 . . 417 . A 23 GLY HA2 . 34468 1 215 . 1 . 1 23 23 GLY HA3 H 1 3.778 0.020 . 2 . . 418 . A 23 GLY HA3 . 34468 1 216 . 1 . 1 23 23 GLY C C 13 174.810 0.300 . 1 . . 299 . A 23 GLY C . 34468 1 217 . 1 . 1 23 23 GLY CA C 13 46.984 0.300 . 1 . . 237 . A 23 GLY CA . 34468 1 218 . 1 . 1 23 23 GLY N N 15 107.591 0.300 . 1 . . 235 . A 23 GLY N . 34468 1 219 . 1 . 1 24 24 ASP H H 1 8.559 0.020 . 1 . . 238 . A 24 ASP H . 34468 1 220 . 1 . 1 24 24 ASP HA H 1 4.721 0.020 . 1 . . 421 . A 24 ASP HA . 34468 1 221 . 1 . 1 24 24 ASP HB2 H 1 2.943 0.020 . 2 . . 419 . A 24 ASP HB2 . 34468 1 222 . 1 . 1 24 24 ASP HB3 H 1 2.606 0.020 . 2 . . 420 . A 24 ASP HB3 . 34468 1 223 . 1 . 1 24 24 ASP C C 13 175.941 0.300 . 1 . . 300 . A 24 ASP C . 34468 1 224 . 1 . 1 24 24 ASP CA C 13 52.695 0.300 . 1 . . 240 . A 24 ASP CA . 34468 1 225 . 1 . 1 24 24 ASP CB C 13 39.468 0.300 . 1 . . 422 . A 24 ASP CB . 34468 1 226 . 1 . 1 24 24 ASP N N 15 125.645 0.300 . 1 . . 239 . A 24 ASP N . 34468 1 227 . 1 . 1 25 25 ARG H H 1 7.724 0.020 . 1 . . 241 . A 25 ARG H . 34468 1 228 . 1 . 1 25 25 ARG HA H 1 4.119 0.020 . 1 . . 593 . A 25 ARG HA . 34468 1 229 . 1 . 1 25 25 ARG HB2 H 1 2.096 0.020 . 2 . . 595 . A 25 ARG HB2 . 34468 1 230 . 1 . 1 25 25 ARG HB3 H 1 1.718 0.020 . 2 . . 596 . A 25 ARG HB3 . 34468 1 231 . 1 . 1 25 25 ARG HG2 H 1 1.872 0.020 . 2 . . 599 . A 25 ARG HG2 . 34468 1 232 . 1 . 1 25 25 ARG HG3 H 1 2.058 0.020 . 2 . . 600 . A 25 ARG HG3 . 34468 1 233 . 1 . 1 25 25 ARG HD2 H 1 3.496 0.020 . 2 . . 601 . A 25 ARG HD2 . 34468 1 234 . 1 . 1 25 25 ARG HD3 H 1 3.340 0.020 . 2 . . 602 . A 25 ARG HD3 . 34468 1 235 . 1 . 1 25 25 ARG C C 13 177.167 0.300 . 1 . . 301 . A 25 ARG C . 34468 1 236 . 1 . 1 25 25 ARG CA C 13 57.912 0.300 . 1 . . 243 . A 25 ARG CA . 34468 1 237 . 1 . 1 25 25 ARG CB C 13 32.032 0.300 . 1 . . 594 . A 25 ARG CB . 34468 1 238 . 1 . 1 25 25 ARG CG C 13 28.117 0.300 . 1 . . 597 . A 25 ARG CG . 34468 1 239 . 1 . 1 25 25 ARG CD C 13 44.119 0.300 . 1 . . 598 . A 25 ARG CD . 34468 1 240 . 1 . 1 25 25 ARG N N 15 118.308 0.300 . 1 . . 242 . A 25 ARG N . 34468 1 241 . 1 . 1 26 26 HIS H H 1 8.593 0.020 . 1 . . 244 . A 26 HIS H . 34468 1 242 . 1 . 1 26 26 HIS HA H 1 5.777 0.020 . 1 . . 423 . A 26 HIS HA . 34468 1 243 . 1 . 1 26 26 HIS HB2 H 1 3.139 0.020 . 2 . . 425 . A 26 HIS HB2 . 34468 1 244 . 1 . 1 26 26 HIS HB3 H 1 2.850 0.020 . 2 . . 426 . A 26 HIS HB3 . 34468 1 245 . 1 . 1 26 26 HIS HD2 H 1 7.083 0.020 . 1 . . 668 . A 26 HIS HD2 . 34468 1 246 . 1 . 1 26 26 HIS C C 13 173.065 0.300 . 1 . . 302 . A 26 HIS C . 34468 1 247 . 1 . 1 26 26 HIS CA C 13 52.098 0.300 . 1 . . 246 . A 26 HIS CA . 34468 1 248 . 1 . 1 26 26 HIS CB C 13 30.695 0.300 . 1 . . 424 . A 26 HIS CB . 34468 1 249 . 1 . 1 26 26 HIS N N 15 118.988 0.300 . 1 . . 245 . A 26 HIS N . 34468 1 250 . 1 . 1 27 27 PHE H H 1 8.654 0.020 . 1 . . 105 . A 27 PHE H . 34468 1 251 . 1 . 1 27 27 PHE HA H 1 4.706 0.020 . 1 . . 429 . A 27 PHE HA . 34468 1 252 . 1 . 1 27 27 PHE HB2 H 1 2.669 0.020 . 2 . . 427 . A 27 PHE HB2 . 34468 1 253 . 1 . 1 27 27 PHE HB3 H 1 1.615 0.020 . 2 . . 428 . A 27 PHE HB3 . 34468 1 254 . 1 . 1 27 27 PHE HD1 H 1 6.939 0.020 . 1 . . 664 . A 27 PHE HD1 . 34468 1 255 . 1 . 1 27 27 PHE HD2 H 1 6.939 0.020 . 1 . . 664 . A 27 PHE HD2 . 34468 1 256 . 1 . 1 27 27 PHE HE1 H 1 7.367 0.020 . 1 . . 665 . A 27 PHE HE1 . 34468 1 257 . 1 . 1 27 27 PHE HE2 H 1 7.367 0.020 . 1 . . 665 . A 27 PHE HE2 . 34468 1 258 . 1 . 1 27 27 PHE HZ H 1 7.181 0.020 . 1 . . 688 . A 27 PHE HZ . 34468 1 259 . 1 . 1 27 27 PHE C C 13 174.320 0.300 . 1 . . 303 . A 27 PHE C . 34468 1 260 . 1 . 1 27 27 PHE CA C 13 56.747 0.300 . 1 . . 107 . A 27 PHE CA . 34468 1 261 . 1 . 1 27 27 PHE CB C 13 43.100 0.300 . 1 . . 430 . A 27 PHE CB . 34468 1 262 . 1 . 1 27 27 PHE N N 15 121.088 0.300 . 1 . . 106 . A 27 PHE N . 34468 1 263 . 1 . 1 28 28 CYS H H 1 8.753 0.020 . 1 . . 102 . A 28 CYS H . 34468 1 264 . 1 . 1 28 28 CYS HA H 1 5.572 0.020 . 1 . . 431 . A 28 CYS HA . 34468 1 265 . 1 . 1 28 28 CYS HB2 H 1 3.098 0.020 . 2 . . 433 . A 28 CYS HB2 . 34468 1 266 . 1 . 1 28 28 CYS HB3 H 1 2.555 0.020 . 2 . . 434 . A 28 CYS HB3 . 34468 1 267 . 1 . 1 28 28 CYS C C 13 175.754 0.300 . 1 . . 304 . A 28 CYS C . 34468 1 268 . 1 . 1 28 28 CYS CA C 13 52.750 0.300 . 1 . . 104 . A 28 CYS CA . 34468 1 269 . 1 . 1 28 28 CYS CB C 13 40.728 0.300 . 1 . . 432 . A 28 CYS CB . 34468 1 270 . 1 . 1 28 28 CYS N N 15 117.615 0.300 . 1 . . 103 . A 28 CYS N . 34468 1 271 . 1 . 1 29 29 GLY H H 1 8.435 0.020 . 1 . . 98 . A 29 GLY H . 34468 1 272 . 1 . 1 29 29 GLY HA2 H 1 4.966 0.020 . 2 . . 435 . A 29 GLY HA2 . 34468 1 273 . 1 . 1 29 29 GLY HA3 H 1 4.012 0.020 . 2 . . 436 . A 29 GLY HA3 . 34468 1 274 . 1 . 1 29 29 GLY C C 13 177.785 0.300 . 1 . . 305 . A 29 GLY C . 34468 1 275 . 1 . 1 29 29 GLY CA C 13 44.587 0.300 . 1 . . 100 . A 29 GLY CA . 34468 1 276 . 1 . 1 29 29 GLY N N 15 106.496 0.300 . 1 . . 99 . A 29 GLY N . 34468 1 277 . 1 . 1 30 30 CYS H H 1 8.467 0.020 . 1 . . 95 . A 30 CYS H . 34468 1 278 . 1 . 1 30 30 CYS HA H 1 4.308 0.020 . 1 . . 437 . A 30 CYS HA . 34468 1 279 . 1 . 1 30 30 CYS HB2 H 1 2.981 0.020 . 2 . . 439 . A 30 CYS HB2 . 34468 1 280 . 1 . 1 30 30 CYS HB3 H 1 2.629 0.020 . 2 . . 440 . A 30 CYS HB3 . 34468 1 281 . 1 . 1 30 30 CYS C C 13 175.098 0.300 . 1 . . 306 . A 30 CYS C . 34468 1 282 . 1 . 1 30 30 CYS CA C 13 56.292 0.300 . 1 . . 97 . A 30 CYS CA . 34468 1 283 . 1 . 1 30 30 CYS CB C 13 35.840 0.300 . 1 . . 438 . A 30 CYS CB . 34468 1 284 . 1 . 1 30 30 CYS N N 15 117.191 0.300 . 1 . . 96 . A 30 CYS N . 34468 1 285 . 1 . 1 31 31 ASP H H 1 8.068 0.020 . 1 . . 92 . A 31 ASP H . 34468 1 286 . 1 . 1 31 31 ASP HA H 1 4.720 0.020 . 1 . . 443 . A 31 ASP HA . 34468 1 287 . 1 . 1 31 31 ASP HB2 H 1 3.120 0.020 . 2 . . 441 . A 31 ASP HB2 . 34468 1 288 . 1 . 1 31 31 ASP HB3 H 1 2.657 0.020 . 2 . . 442 . A 31 ASP HB3 . 34468 1 289 . 1 . 1 31 31 ASP C C 13 176.170 0.300 . 1 . . 307 . A 31 ASP C . 34468 1 290 . 1 . 1 31 31 ASP CA C 13 52.814 0.300 . 1 . . 94 . A 31 ASP CA . 34468 1 291 . 1 . 1 31 31 ASP CB C 13 40.566 0.300 . 1 . . 445 . A 31 ASP CB . 34468 1 292 . 1 . 1 31 31 ASP N N 15 115.840 0.300 . 1 . . 93 . A 31 ASP N . 34468 1 293 . 1 . 1 32 32 ARG H H 1 7.777 0.020 . 1 . . 88 . A 32 ARG H . 34468 1 294 . 1 . 1 32 32 ARG HA H 1 3.518 0.020 . 1 . . 603 . A 32 ARG HA . 34468 1 295 . 1 . 1 32 32 ARG HB2 H 1 2.198 0.020 . 2 . . 609 . A 32 ARG HB2 . 34468 1 296 . 1 . 1 32 32 ARG HB3 H 1 2.092 0.020 . 2 . . 610 . A 32 ARG HB3 . 34468 1 297 . 1 . 1 32 32 ARG HG2 H 1 1.693 0.020 . 2 . . 607 . A 32 ARG HG2 . 34468 1 298 . 1 . 1 32 32 ARG HG3 H 1 1.405 0.020 . 2 . . 608 . A 32 ARG HG3 . 34468 1 299 . 1 . 1 32 32 ARG HD2 H 1 3.567 0.020 . 2 . . 611 . A 32 ARG HD2 . 34468 1 300 . 1 . 1 32 32 ARG HD3 H 1 3.220 0.020 . 2 . . 612 . A 32 ARG HD3 . 34468 1 301 . 1 . 1 32 32 ARG C C 13 173.745 0.300 . 1 . . 308 . A 32 ARG C . 34468 1 302 . 1 . 1 32 32 ARG CA C 13 60.488 0.300 . 1 . . 91 . A 32 ARG CA . 34468 1 303 . 1 . 1 32 32 ARG CB C 13 26.700 0.300 . 1 . . 606 . A 32 ARG CB . 34468 1 304 . 1 . 1 32 32 ARG CG C 13 30.257 0.300 . 1 . . 605 . A 32 ARG CG . 34468 1 305 . 1 . 1 32 32 ARG CD C 13 42.838 0.300 . 1 . . 604 . A 32 ARG CD . 34468 1 306 . 1 . 1 32 32 ARG N N 15 107.861 0.300 . 1 . . 89 . A 32 ARG N . 34468 1 307 . 1 . 1 33 33 THR H H 1 8.210 0.020 . 1 . . 85 . A 33 THR H . 34468 1 308 . 1 . 1 33 33 THR HA H 1 4.985 0.020 . 1 . . 447 . A 33 THR HA . 34468 1 309 . 1 . 1 33 33 THR HB H 1 4.429 0.020 . 1 . . 448 . A 33 THR HB . 34468 1 310 . 1 . 1 33 33 THR HG21 H 1 0.892 0.020 . 1 . . 446 . A 33 THR HG21 . 34468 1 311 . 1 . 1 33 33 THR HG22 H 1 0.892 0.020 . 1 . . 446 . A 33 THR HG22 . 34468 1 312 . 1 . 1 33 33 THR HG23 H 1 0.892 0.020 . 1 . . 446 . A 33 THR HG23 . 34468 1 313 . 1 . 1 33 33 THR C C 13 174.115 0.300 . 1 . . 309 . A 33 THR C . 34468 1 314 . 1 . 1 33 33 THR CA C 13 62.431 0.300 . 1 . . 87 . A 33 THR CA . 34468 1 315 . 1 . 1 33 33 THR CB C 13 70.001 0.300 . 1 . . 449 . A 33 THR CB . 34468 1 316 . 1 . 1 33 33 THR CG2 C 13 20.498 0.300 . 1 . . 450 . A 33 THR CG2 . 34468 1 317 . 1 . 1 33 33 THR N N 15 107.800 0.300 . 1 . . 86 . A 33 THR N . 34468 1 318 . 1 . 1 34 34 GLY H H 1 7.713 0.020 . 1 . . 81 . A 34 GLY H . 34468 1 319 . 1 . 1 34 34 GLY HA2 H 1 4.945 0.020 . 2 . . 451 . A 34 GLY HA2 . 34468 1 320 . 1 . 1 34 34 GLY HA3 H 1 3.795 0.020 . 2 . . 452 . A 34 GLY HA3 . 34468 1 321 . 1 . 1 34 34 GLY C C 13 170.697 0.300 . 1 . . 310 . A 34 GLY C . 34468 1 322 . 1 . 1 34 34 GLY CA C 13 44.934 0.300 . 1 . . 83 . A 34 GLY CA . 34468 1 323 . 1 . 1 34 34 GLY N N 15 108.650 0.300 . 1 . . 82 . A 34 GLY N . 34468 1 324 . 1 . 1 35 35 ILE H H 1 8.395 0.020 . 1 . . 78 . A 35 ILE H . 34468 1 325 . 1 . 1 35 35 ILE HA H 1 4.684 0.020 . 1 . . 453 . A 35 ILE HA . 34468 1 326 . 1 . 1 35 35 ILE HB H 1 1.511 0.020 . 1 . . 454 . A 35 ILE HB . 34468 1 327 . 1 . 1 35 35 ILE HG12 H 1 0.907 0.020 . 2 . . 459 . A 35 ILE HG12 . 34468 1 328 . 1 . 1 35 35 ILE HG13 H 1 1.445 0.020 . 2 . . 462 . A 35 ILE HG13 . 34468 1 329 . 1 . 1 35 35 ILE HG21 H 1 0.747 0.020 . 1 . . 460 . A 35 ILE HG21 . 34468 1 330 . 1 . 1 35 35 ILE HG22 H 1 0.747 0.020 . 1 . . 460 . A 35 ILE HG22 . 34468 1 331 . 1 . 1 35 35 ILE HG23 H 1 0.747 0.020 . 1 . . 460 . A 35 ILE HG23 . 34468 1 332 . 1 . 1 35 35 ILE HD11 H 1 0.713 0.020 . 1 . . 461 . A 35 ILE HD11 . 34468 1 333 . 1 . 1 35 35 ILE HD12 H 1 0.713 0.020 . 1 . . 461 . A 35 ILE HD12 . 34468 1 334 . 1 . 1 35 35 ILE HD13 H 1 0.713 0.020 . 1 . . 461 . A 35 ILE HD13 . 34468 1 335 . 1 . 1 35 35 ILE C C 13 176.389 0.300 . 1 . . 311 . A 35 ILE C . 34468 1 336 . 1 . 1 35 35 ILE CA C 13 59.566 0.300 . 1 . . 80 . A 35 ILE CA . 34468 1 337 . 1 . 1 35 35 ILE CB C 13 39.879 0.300 . 1 . . 455 . A 35 ILE CB . 34468 1 338 . 1 . 1 35 35 ILE CG1 C 13 27.952 0.300 . 1 . . 456 . A 35 ILE CG1 . 34468 1 339 . 1 . 1 35 35 ILE CG2 C 13 18.002 0.300 . 1 . . 457 . A 35 ILE CG2 . 34468 1 340 . 1 . 1 35 35 ILE CD1 C 13 13.471 0.300 . 1 . . 458 . A 35 ILE CD1 . 34468 1 341 . 1 . 1 35 35 ILE N N 15 119.427 0.300 . 1 . . 79 . A 35 ILE N . 34468 1 342 . 1 . 1 36 36 VAL H H 1 9.232 0.020 . 1 . . 75 . A 36 VAL H . 34468 1 343 . 1 . 1 36 36 VAL HA H 1 5.528 0.020 . 1 . . 463 . A 36 VAL HA . 34468 1 344 . 1 . 1 36 36 VAL HB H 1 2.040 0.020 . 1 . . 467 . A 36 VAL HB . 34468 1 345 . 1 . 1 36 36 VAL HG11 H 1 0.687 0.020 . 2 . . 468 . A 36 VAL HG11 . 34468 1 346 . 1 . 1 36 36 VAL HG12 H 1 0.687 0.020 . 2 . . 468 . A 36 VAL HG12 . 34468 1 347 . 1 . 1 36 36 VAL HG13 H 1 0.687 0.020 . 2 . . 468 . A 36 VAL HG13 . 34468 1 348 . 1 . 1 36 36 VAL HG21 H 1 0.347 0.020 . 2 . . 469 . A 36 VAL HG21 . 34468 1 349 . 1 . 1 36 36 VAL HG22 H 1 0.347 0.020 . 2 . . 469 . A 36 VAL HG22 . 34468 1 350 . 1 . 1 36 36 VAL HG23 H 1 0.347 0.020 . 2 . . 469 . A 36 VAL HG23 . 34468 1 351 . 1 . 1 36 36 VAL C C 13 173.597 0.300 . 1 . . 312 . A 36 VAL C . 34468 1 352 . 1 . 1 36 36 VAL CA C 13 57.934 0.300 . 1 . . 77 . A 36 VAL CA . 34468 1 353 . 1 . 1 36 36 VAL CB C 13 35.613 0.300 . 1 . . 466 . A 36 VAL CB . 34468 1 354 . 1 . 1 36 36 VAL CG1 C 13 21.644 0.300 . 2 . . 464 . A 36 VAL CG1 . 34468 1 355 . 1 . 1 36 36 VAL CG2 C 13 19.286 0.300 . 2 . . 465 . A 36 VAL CG2 . 34468 1 356 . 1 . 1 36 36 VAL N N 15 118.618 0.300 . 1 . . 76 . A 36 VAL N . 34468 1 357 . 1 . 1 37 37 GLU H H 1 9.015 0.020 . 1 . . 72 . A 37 GLU H . 34468 1 358 . 1 . 1 37 37 GLU HA H 1 5.247 0.020 . 1 . . 470 . A 37 GLU HA . 34468 1 359 . 1 . 1 37 37 GLU HB2 H 1 2.040 0.020 . 2 . . 475 . A 37 GLU HB2 . 34468 1 360 . 1 . 1 37 37 GLU HB3 H 1 1.776 0.020 . 2 . . 476 . A 37 GLU HB3 . 34468 1 361 . 1 . 1 37 37 GLU HG2 H 1 2.496 0.020 . 2 . . 472 . A 37 GLU HG2 . 34468 1 362 . 1 . 1 37 37 GLU HG3 H 1 2.255 0.020 . 2 . . 474 . A 37 GLU HG3 . 34468 1 363 . 1 . 1 37 37 GLU C C 13 174.211 0.300 . 1 . . 313 . A 37 GLU C . 34468 1 364 . 1 . 1 37 37 GLU CA C 13 54.059 0.300 . 1 . . 74 . A 37 GLU CA . 34468 1 365 . 1 . 1 37 37 GLU CB C 13 35.920 0.300 . 1 . . 471 . A 37 GLU CB . 34468 1 366 . 1 . 1 37 37 GLU CG C 13 35.888 0.300 . 1 . . 473 . A 37 GLU CG . 34468 1 367 . 1 . 1 37 37 GLU N N 15 121.759 0.300 . 1 . . 73 . A 37 GLU N . 34468 1 368 . 1 . 1 38 38 CYS H H 1 10.597 0.020 . 1 . . 69 . A 38 CYS H . 34468 1 369 . 1 . 1 38 38 CYS HA H 1 4.034 0.020 . 1 . . 477 . A 38 CYS HA . 34468 1 370 . 1 . 1 38 38 CYS HB2 H 1 2.708 0.020 . 2 . . 478 . A 38 CYS HB2 . 34468 1 371 . 1 . 1 38 38 CYS HB3 H 1 1.208 0.020 . 2 . . 479 . A 38 CYS HB3 . 34468 1 372 . 1 . 1 38 38 CYS C C 13 172.967 0.300 . 1 . . 314 . A 38 CYS C . 34468 1 373 . 1 . 1 38 38 CYS CA C 13 55.826 0.300 . 1 . . 71 . A 38 CYS CA . 34468 1 374 . 1 . 1 38 38 CYS CB C 13 38.026 0.300 . 1 . . 480 . A 38 CYS CB . 34468 1 375 . 1 . 1 38 38 CYS N N 15 131.520 0.300 . 1 . . 70 . A 38 CYS N . 34468 1 376 . 1 . 1 39 39 LYS H H 1 8.232 0.020 . 1 . . 108 . A 39 LYS H . 34468 1 377 . 1 . 1 39 39 LYS HA H 1 4.669 0.020 . 1 . . 635 . A 39 LYS HA . 34468 1 378 . 1 . 1 39 39 LYS HB2 H 1 1.778 0.020 . 2 . . 637 . A 39 LYS HB2 . 34468 1 379 . 1 . 1 39 39 LYS HB3 H 1 1.677 0.020 . 2 . . 638 . A 39 LYS HB3 . 34468 1 380 . 1 . 1 39 39 LYS HG2 H 1 1.357 0.020 . 1 . . 641 . A 39 LYS HG2 . 34468 1 381 . 1 . 1 39 39 LYS HD2 H 1 1.512 0.020 . 2 . . 643 . A 39 LYS HD2 . 34468 1 382 . 1 . 1 39 39 LYS HD3 H 1 1.629 0.020 . 2 . . 644 . A 39 LYS HD3 . 34468 1 383 . 1 . 1 39 39 LYS HE2 H 1 2.909 0.020 . 1 . . 645 . A 39 LYS HE2 . 34468 1 384 . 1 . 1 39 39 LYS C C 13 176.302 0.300 . 1 . . 315 . A 39 LYS C . 34468 1 385 . 1 . 1 39 39 LYS CA C 13 55.354 0.300 . 1 . . 111 . A 39 LYS CA . 34468 1 386 . 1 . 1 39 39 LYS CB C 13 34.634 0.300 . 1 . . 636 . A 39 LYS CB . 34468 1 387 . 1 . 1 39 39 LYS CG C 13 24.227 0.300 . 1 . . 640 . A 39 LYS CG . 34468 1 388 . 1 . 1 39 39 LYS CD C 13 29.172 0.300 . 1 . . 639 . A 39 LYS CD . 34468 1 389 . 1 . 1 39 39 LYS CE C 13 41.555 0.300 . 1 . . 642 . A 39 LYS CE . 34468 1 390 . 1 . 1 39 39 LYS N N 15 131.482 0.300 . 1 . . 109 . A 39 LYS N . 34468 1 391 . 1 . 1 40 40 GLY H H 1 9.108 0.020 . 1 . . 112 . A 40 GLY H . 34468 1 392 . 1 . 1 40 40 GLY HA2 H 1 3.729 0.020 . 1 . . 481 . A 40 GLY HA2 . 34468 1 393 . 1 . 1 40 40 GLY C C 13 175.855 0.300 . 1 . . 316 . A 40 GLY C . 34468 1 394 . 1 . 1 40 40 GLY CA C 13 46.904 0.300 . 1 . . 115 . A 40 GLY CA . 34468 1 395 . 1 . 1 40 40 GLY N N 15 114.709 0.300 . 1 . . 114 . A 40 GLY N . 34468 1 396 . 1 . 1 41 41 GLY H H 1 8.250 0.020 . 1 . . 117 . A 41 GLY H . 34468 1 397 . 1 . 1 41 41 GLY HA2 H 1 3.988 0.020 . 2 . . 482 . A 41 GLY HA2 . 34468 1 398 . 1 . 1 41 41 GLY HA3 H 1 3.677 0.020 . 2 . . 483 . A 41 GLY HA3 . 34468 1 399 . 1 . 1 41 41 GLY C C 13 174.665 0.300 . 1 . . 317 . A 41 GLY C . 34468 1 400 . 1 . 1 41 41 GLY CA C 13 45.251 0.300 . 1 . . 119 . A 41 GLY CA . 34468 1 401 . 1 . 1 41 41 GLY N N 15 104.059 0.300 . 1 . . 118 . A 41 GLY N . 34468 1 402 . 1 . 1 42 42 LYS H H 1 7.515 0.020 . 1 . . 120 . A 42 LYS H . 34468 1 403 . 1 . 1 42 42 LYS HA H 1 4.989 0.020 . 1 . . 646 . A 42 LYS HA . 34468 1 404 . 1 . 1 42 42 LYS HB2 H 1 1.417 0.020 . 1 . . 654 . A 42 LYS HB2 . 34468 1 405 . 1 . 1 42 42 LYS HG2 H 1 1.187 0.020 . 1 . . 655 . A 42 LYS HG2 . 34468 1 406 . 1 . 1 42 42 LYS HD2 H 1 1.587 0.020 . 2 . . 652 . A 42 LYS HD2 . 34468 1 407 . 1 . 1 42 42 LYS HD3 H 1 1.499 0.004 . 2 . . 653 . A 42 LYS HD3 . 34468 1 408 . 1 . 1 42 42 LYS HE2 H 1 2.963 0.020 . 1 . . 651 . A 42 LYS HE2 . 34468 1 409 . 1 . 1 42 42 LYS C C 13 177.459 0.300 . 1 . . 318 . A 42 LYS C . 34468 1 410 . 1 . 1 42 42 LYS CA C 13 54.493 0.300 . 1 . . 123 . A 42 LYS CA . 34468 1 411 . 1 . 1 42 42 LYS CB C 13 36.834 0.300 . 1 . . 647 . A 42 LYS CB . 34468 1 412 . 1 . 1 42 42 LYS CG C 13 24.086 0.300 . 1 . . 649 . A 42 LYS CG . 34468 1 413 . 1 . 1 42 42 LYS CD C 13 29.291 0.300 . 1 . . 648 . A 42 LYS CD . 34468 1 414 . 1 . 1 42 42 LYS CE C 13 42.188 0.300 . 1 . . 650 . A 42 LYS CE . 34468 1 415 . 1 . 1 42 42 LYS N N 15 119.364 0.300 . 1 . . 122 . A 42 LYS N . 34468 1 416 . 1 . 1 43 43 TRP H H 1 8.775 0.020 . 1 . . 124 . A 43 TRP H . 34468 1 417 . 1 . 1 43 43 TRP HA H 1 4.564 0.020 . 1 . . 486 . A 43 TRP HA . 34468 1 418 . 1 . 1 43 43 TRP HB2 H 1 3.379 0.020 . 2 . . 484 . A 43 TRP HB2 . 34468 1 419 . 1 . 1 43 43 TRP HB3 H 1 2.673 0.020 . 2 . . 485 . A 43 TRP HB3 . 34468 1 420 . 1 . 1 43 43 TRP HD1 H 1 7.182 0.020 . 1 . . 669 . A 43 TRP HD1 . 34468 1 421 . 1 . 1 43 43 TRP HE1 H 1 10.818 0.020 . 1 . . 670 . A 43 TRP HE1 . 34468 1 422 . 1 . 1 43 43 TRP HE3 H 1 6.944 0.020 . 1 . . 689 . A 43 TRP HE3 . 34468 1 423 . 1 . 1 43 43 TRP HZ2 H 1 7.315 0.020 . 1 . . 690 . A 43 TRP HZ2 . 34468 1 424 . 1 . 1 43 43 TRP HZ3 H 1 7.260 0.020 . 1 . . 691 . A 43 TRP HZ3 . 34468 1 425 . 1 . 1 43 43 TRP HH2 H 1 7.130 0.020 . 1 . . 692 . A 43 TRP HH2 . 34468 1 426 . 1 . 1 43 43 TRP C C 13 176.413 0.300 . 1 . . 319 . A 43 TRP C . 34468 1 427 . 1 . 1 43 43 TRP CA C 13 57.746 0.300 . 1 . . 126 . A 43 TRP CA . 34468 1 428 . 1 . 1 43 43 TRP CB C 13 29.091 0.300 . 1 . . 487 . A 43 TRP CB . 34468 1 429 . 1 . 1 43 43 TRP N N 15 125.254 0.300 . 1 . . 125 . A 43 TRP N . 34468 1 430 . 1 . 1 43 43 TRP NE1 N 15 130.853 0.300 . 1 . . 671 . A 43 TRP NE1 . 34468 1 431 . 1 . 1 44 44 THR H H 1 9.797 0.020 . 1 . . 128 . A 44 THR H . 34468 1 432 . 1 . 1 44 44 THR HA H 1 4.635 0.020 . 1 . . 488 . A 44 THR HA . 34468 1 433 . 1 . 1 44 44 THR HB H 1 4.091 0.020 . 1 . . 489 . A 44 THR HB . 34468 1 434 . 1 . 1 44 44 THR HG21 H 1 1.216 0.020 . 1 . . 490 . A 44 THR HG21 . 34468 1 435 . 1 . 1 44 44 THR HG22 H 1 1.216 0.020 . 1 . . 490 . A 44 THR HG22 . 34468 1 436 . 1 . 1 44 44 THR HG23 H 1 1.216 0.020 . 1 . . 490 . A 44 THR HG23 . 34468 1 437 . 1 . 1 44 44 THR C C 13 173.364 0.300 . 1 . . 320 . A 44 THR C . 34468 1 438 . 1 . 1 44 44 THR CA C 13 62.453 0.300 . 1 . . 130 . A 44 THR CA . 34468 1 439 . 1 . 1 44 44 THR CB C 13 71.660 0.300 . 1 . . 491 . A 44 THR CB . 34468 1 440 . 1 . 1 44 44 THR CG2 C 13 19.989 0.300 . 1 . . 492 . A 44 THR CG2 . 34468 1 441 . 1 . 1 44 44 THR N N 15 127.051 0.300 . 1 . . 129 . A 44 THR N . 34468 1 442 . 1 . 1 45 45 GLU H H 1 9.352 0.020 . 1 . . 131 . A 45 GLU H . 34468 1 443 . 1 . 1 45 45 GLU HA H 1 4.724 0.020 . 1 . . 493 . A 45 GLU HA . 34468 1 444 . 1 . 1 45 45 GLU HB2 H 1 2.068 0.020 . 2 . . 496 . A 45 GLU HB2 . 34468 1 445 . 1 . 1 45 45 GLU HB3 H 1 1.883 0.020 . 2 . . 500 . A 45 GLU HB3 . 34468 1 446 . 1 . 1 45 45 GLU HG2 H 1 2.263 0.020 . 2 . . 498 . A 45 GLU HG2 . 34468 1 447 . 1 . 1 45 45 GLU HG3 H 1 2.207 0.020 . 2 . . 499 . A 45 GLU HG3 . 34468 1 448 . 1 . 1 45 45 GLU C C 13 176.411 0.300 . 1 . . 321 . A 45 GLU C . 34468 1 449 . 1 . 1 45 45 GLU CA C 13 57.116 0.300 . 1 . . 133 . A 45 GLU CA . 34468 1 450 . 1 . 1 45 45 GLU CB C 13 28.218 0.300 . 1 . . 494 . A 45 GLU CB . 34468 1 451 . 1 . 1 45 45 GLU CG C 13 34.098 0.300 . 1 . . 495 . A 45 GLU CG . 34468 1 452 . 1 . 1 45 45 GLU N N 15 128.434 0.300 . 1 . . 132 . A 45 GLU N . 34468 1 453 . 1 . 1 46 46 ILE H H 1 9.019 0.020 . 1 . . 134 . A 46 ILE H . 34468 1 454 . 1 . 1 46 46 ILE HA H 1 4.573 0.020 . 1 . . 501 . A 46 ILE HA . 34468 1 455 . 1 . 1 46 46 ILE HB H 1 2.028 0.020 . 1 . . 506 . A 46 ILE HB . 34468 1 456 . 1 . 1 46 46 ILE HG12 H 1 1.042 0.020 . 2 . . 508 . A 46 ILE HG12 . 34468 1 457 . 1 . 1 46 46 ILE HG13 H 1 0.766 0.020 . 2 . . 509 . A 46 ILE HG13 . 34468 1 458 . 1 . 1 46 46 ILE HG21 H 1 0.913 0.020 . 1 . . 507 . A 46 ILE HG21 . 34468 1 459 . 1 . 1 46 46 ILE HG22 H 1 0.913 0.020 . 1 . . 507 . A 46 ILE HG22 . 34468 1 460 . 1 . 1 46 46 ILE HG23 H 1 0.913 0.020 . 1 . . 507 . A 46 ILE HG23 . 34468 1 461 . 1 . 1 46 46 ILE HD11 H 1 0.340 0.020 . 1 . . 510 . A 46 ILE HD11 . 34468 1 462 . 1 . 1 46 46 ILE HD12 H 1 0.340 0.020 . 1 . . 510 . A 46 ILE HD12 . 34468 1 463 . 1 . 1 46 46 ILE HD13 H 1 0.340 0.020 . 1 . . 510 . A 46 ILE HD13 . 34468 1 464 . 1 . 1 46 46 ILE C C 13 175.784 0.300 . 1 . . 322 . A 46 ILE C . 34468 1 465 . 1 . 1 46 46 ILE CA C 13 60.557 0.300 . 1 . . 136 . A 46 ILE CA . 34468 1 466 . 1 . 1 46 46 ILE CB C 13 39.942 0.300 . 1 . . 502 . A 46 ILE CB . 34468 1 467 . 1 . 1 46 46 ILE CG1 C 13 26.479 0.300 . 1 . . 503 . A 46 ILE CG1 . 34468 1 468 . 1 . 1 46 46 ILE CG2 C 13 19.183 0.300 . 1 . . 504 . A 46 ILE CG2 . 34468 1 469 . 1 . 1 46 46 ILE CD1 C 13 13.913 0.300 . 1 . . 505 . A 46 ILE CD1 . 34468 1 470 . 1 . 1 46 46 ILE N N 15 120.637 0.300 . 1 . . 135 . A 46 ILE N . 34468 1 471 . 1 . 1 47 47 GLN H H 1 7.238 0.020 . 1 . . 137 . A 47 GLN H . 34468 1 472 . 1 . 1 47 47 GLN HA H 1 4.281 0.020 . 1 . . 511 . A 47 GLN HA . 34468 1 473 . 1 . 1 47 47 GLN HB2 H 1 1.623 0.020 . 2 . . 513 . A 47 GLN HB2 . 34468 1 474 . 1 . 1 47 47 GLN HB3 H 1 2.054 0.020 . 2 . . 517 . A 47 GLN HB3 . 34468 1 475 . 1 . 1 47 47 GLN HG2 H 1 2.375 0.020 . 2 . . 515 . A 47 GLN HG2 . 34468 1 476 . 1 . 1 47 47 GLN HG3 H 1 2.118 0.020 . 2 . . 516 . A 47 GLN HG3 . 34468 1 477 . 1 . 1 47 47 GLN HE21 H 1 7.540 0.020 . 1 . . 210 . A 47 GLN HE21 . 34468 1 478 . 1 . 1 47 47 GLN HE22 H 1 6.748 0.020 . 1 . . 213 . A 47 GLN HE22 . 34468 1 479 . 1 . 1 47 47 GLN C C 13 172.451 0.300 . 1 . . 323 . A 47 GLN C . 34468 1 480 . 1 . 1 47 47 GLN CA C 13 56.428 0.300 . 1 . . 139 . A 47 GLN CA . 34468 1 481 . 1 . 1 47 47 GLN CB C 13 31.414 0.300 . 1 . . 512 . A 47 GLN CB . 34468 1 482 . 1 . 1 47 47 GLN CG C 13 33.176 0.300 . 1 . . 514 . A 47 GLN CG . 34468 1 483 . 1 . 1 47 47 GLN N N 15 121.156 0.300 . 1 . . 138 . A 47 GLN N . 34468 1 484 . 1 . 1 47 47 GLN NE2 N 15 111.068 0.300 . 1 . . 211 . A 47 GLN NE2 . 34468 1 485 . 1 . 1 48 48 ASP H H 1 8.925 0.020 . 1 . . 141 . A 48 ASP H . 34468 1 486 . 1 . 1 48 48 ASP HA H 1 5.079 0.020 . 1 . . 518 . A 48 ASP HA . 34468 1 487 . 1 . 1 48 48 ASP HB2 H 1 2.855 0.020 . 2 . . 519 . A 48 ASP HB2 . 34468 1 488 . 1 . 1 48 48 ASP HB3 H 1 2.540 0.020 . 2 . . 520 . A 48 ASP HB3 . 34468 1 489 . 1 . 1 48 48 ASP C C 13 176.922 0.300 . 1 . . 324 . A 48 ASP C . 34468 1 490 . 1 . 1 48 48 ASP CA C 13 52.807 0.300 . 1 . . 143 . A 48 ASP CA . 34468 1 491 . 1 . 1 48 48 ASP CB C 13 41.819 0.300 . 1 . . 521 . A 48 ASP CB . 34468 1 492 . 1 . 1 48 48 ASP N N 15 127.167 0.300 . 1 . . 142 . A 48 ASP N . 34468 1 493 . 1 . 1 49 49 CYS H H 1 9.733 0.020 . 1 . . 144 . A 49 CYS H . 34468 1 494 . 1 . 1 49 49 CYS HA H 1 4.837 0.020 . 1 . . 524 . A 49 CYS HA . 34468 1 495 . 1 . 1 49 49 CYS HB2 H 1 3.467 0.020 . 2 . . 522 . A 49 CYS HB2 . 34468 1 496 . 1 . 1 49 49 CYS HB3 H 1 3.028 0.020 . 2 . . 523 . A 49 CYS HB3 . 34468 1 497 . 1 . 1 49 49 CYS C C 13 177.032 0.300 . 1 . . 325 . A 49 CYS C . 34468 1 498 . 1 . 1 49 49 CYS CA C 13 52.993 0.300 . 1 . . 525 . A 49 CYS CA . 34468 1 499 . 1 . 1 49 49 CYS CB C 13 34.891 0.300 . 1 . . 526 . A 49 CYS CB . 34468 1 500 . 1 . 1 49 49 CYS N N 15 123.805 0.300 . 1 . . 145 . A 49 CYS N . 34468 1 501 . 1 . 1 50 50 GLY H H 1 9.145 0.002 . 1 . . 146 . A 50 GLY H . 34468 1 502 . 1 . 1 50 50 GLY HA2 H 1 4.046 0.020 . 2 . . 527 . A 50 GLY HA2 . 34468 1 503 . 1 . 1 50 50 GLY HA3 H 1 3.621 0.020 . 2 . . 528 . A 50 GLY HA3 . 34468 1 504 . 1 . 1 50 50 GLY C C 13 173.672 0.300 . 1 . . 326 . A 50 GLY C . 34468 1 505 . 1 . 1 50 50 GLY CA C 13 46.345 0.300 . 1 . . 148 . A 50 GLY CA . 34468 1 506 . 1 . 1 50 50 GLY N N 15 112.183 0.300 . 1 . . 147 . A 50 GLY N . 34468 1 507 . 1 . 1 51 51 GLY H H 1 7.669 0.020 . 1 . . 149 . A 51 GLY H . 34468 1 508 . 1 . 1 51 51 GLY HA2 H 1 3.922 0.020 . 2 . . 529 . A 51 GLY HA2 . 34468 1 509 . 1 . 1 51 51 GLY HA3 H 1 3.852 0.020 . 2 . . 530 . A 51 GLY HA3 . 34468 1 510 . 1 . 1 51 51 GLY C C 13 172.718 0.300 . 1 . . 327 . A 51 GLY C . 34468 1 511 . 1 . 1 51 51 GLY CA C 13 43.668 0.300 . 1 . . 151 . A 51 GLY CA . 34468 1 512 . 1 . 1 51 51 GLY N N 15 109.198 0.300 . 1 . . 150 . A 51 GLY N . 34468 1 513 . 1 . 1 52 52 ALA H H 1 8.367 0.020 . 1 . . 152 . A 52 ALA H . 34468 1 514 . 1 . 1 52 52 ALA HA H 1 4.335 0.020 . 1 . . 531 . A 52 ALA HA . 34468 1 515 . 1 . 1 52 52 ALA HB1 H 1 1.225 0.020 . 1 . . 532 . A 52 ALA HB1 . 34468 1 516 . 1 . 1 52 52 ALA HB2 H 1 1.225 0.020 . 1 . . 532 . A 52 ALA HB2 . 34468 1 517 . 1 . 1 52 52 ALA HB3 H 1 1.225 0.020 . 1 . . 532 . A 52 ALA HB3 . 34468 1 518 . 1 . 1 52 52 ALA C C 13 177.797 0.300 . 1 . . 328 . A 52 ALA C . 34468 1 519 . 1 . 1 52 52 ALA CA C 13 51.166 0.300 . 1 . . 154 . A 52 ALA CA . 34468 1 520 . 1 . 1 52 52 ALA CB C 13 16.732 0.300 . 1 . . 533 . A 52 ALA CB . 34468 1 521 . 1 . 1 52 52 ALA N N 15 124.230 0.300 . 1 . . 153 . A 52 ALA N . 34468 1 522 . 1 . 1 53 53 SER H H 1 7.999 0.020 . 1 . . 155 . A 53 SER H . 34468 1 523 . 1 . 1 53 53 SER HA H 1 4.486 0.020 . 1 . . 534 . A 53 SER HA . 34468 1 524 . 1 . 1 53 53 SER HB2 H 1 4.222 0.020 . 2 . . 536 . A 53 SER HB2 . 34468 1 525 . 1 . 1 53 53 SER HB3 H 1 3.380 0.020 . 2 . . 537 . A 53 SER HB3 . 34468 1 526 . 1 . 1 53 53 SER C C 13 174.124 0.300 . 1 . . 329 . A 53 SER C . 34468 1 527 . 1 . 1 53 53 SER CA C 13 58.313 0.300 . 1 . . 157 . A 53 SER CA . 34468 1 528 . 1 . 1 53 53 SER CB C 13 64.748 0.300 . 1 . . 535 . A 53 SER CB . 34468 1 529 . 1 . 1 53 53 SER N N 15 114.311 0.300 . 1 . . 156 . A 53 SER N . 34468 1 530 . 1 . 1 54 54 CYS H H 1 8.827 0.020 . 1 . . 158 . A 54 CYS H . 34468 1 531 . 1 . 1 54 54 CYS HA H 1 4.880 0.020 . 1 . . 538 . A 54 CYS HA . 34468 1 532 . 1 . 1 54 54 CYS HB2 H 1 2.810 0.020 . 2 . . 539 . A 54 CYS HB2 . 34468 1 533 . 1 . 1 54 54 CYS HB3 H 1 2.541 0.020 . 2 . . 540 . A 54 CYS HB3 . 34468 1 534 . 1 . 1 54 54 CYS C C 13 175.527 0.300 . 1 . . 330 . A 54 CYS C . 34468 1 535 . 1 . 1 54 54 CYS CA C 13 58.744 0.300 . 1 . . 160 . A 54 CYS CA . 34468 1 536 . 1 . 1 54 54 CYS CB C 13 38.091 0.300 . 1 . . 542 . A 54 CYS CB . 34468 1 537 . 1 . 1 54 54 CYS N N 15 123.389 0.300 . 1 . . 159 . A 54 CYS N . 34468 1 538 . 1 . 1 55 55 ARG H H 1 8.831 0.020 . 1 . . 161 . A 55 ARG H . 34468 1 539 . 1 . 1 55 55 ARG HA H 1 4.382 0.020 . 1 . . 613 . A 55 ARG HA . 34468 1 540 . 1 . 1 55 55 ARG HB2 H 1 1.955 0.020 . 1 . . 618 . A 55 ARG HB2 . 34468 1 541 . 1 . 1 55 55 ARG HG2 H 1 1.778 0.020 . 2 . . 620 . A 55 ARG HG2 . 34468 1 542 . 1 . 1 55 55 ARG HG3 H 1 1.952 0.020 . 2 . . 623 . A 55 ARG HG3 . 34468 1 543 . 1 . 1 55 55 ARG HD2 H 1 3.330 0.020 . 2 . . 616 . A 55 ARG HD2 . 34468 1 544 . 1 . 1 55 55 ARG HD3 H 1 3.233 0.020 . 2 . . 617 . A 55 ARG HD3 . 34468 1 545 . 1 . 1 55 55 ARG C C 13 175.178 0.300 . 1 . . 331 . A 55 ARG C . 34468 1 546 . 1 . 1 55 55 ARG CA C 13 57.005 0.300 . 1 . . 164 . A 55 ARG CA . 34468 1 547 . 1 . 1 55 55 ARG CB C 13 33.655 0.300 . 1 . . 622 . A 55 ARG CB . 34468 1 548 . 1 . 1 55 55 ARG CG C 13 26.477 0.300 . 1 . . 621 . A 55 ARG CG . 34468 1 549 . 1 . 1 55 55 ARG CD C 13 43.358 0.300 . 1 . . 614 . A 55 ARG CD . 34468 1 550 . 1 . 1 55 55 ARG N N 15 130.129 0.300 . 1 . . 162 . A 55 ARG N . 34468 1 551 . 1 . 1 56 56 GLY H H 1 9.720 0.020 . 1 . . 28 . A 56 GLY H . 34468 1 552 . 1 . 1 56 56 GLY HA2 H 1 4.521 0.020 . 2 . . 543 . A 56 GLY HA2 . 34468 1 553 . 1 . 1 56 56 GLY HA3 H 1 3.710 0.020 . 2 . . 544 . A 56 GLY HA3 . 34468 1 554 . 1 . 1 56 56 GLY C C 13 172.493 0.300 . 1 . . 332 . A 56 GLY C . 34468 1 555 . 1 . 1 56 56 GLY CA C 13 44.577 0.300 . 1 . . 165 . A 56 GLY CA . 34468 1 556 . 1 . 1 56 56 GLY N N 15 113.770 0.300 . 1 . . 30 . A 56 GLY N . 34468 1 557 . 1 . 1 57 57 VAL H H 1 8.985 0.020 . 1 . . 24 . A 57 VAL H . 34468 1 558 . 1 . 1 57 57 VAL HA H 1 4.685 0.020 . 1 . . 545 . A 57 VAL HA . 34468 1 559 . 1 . 1 57 57 VAL HB H 1 2.533 0.020 . 1 . . 547 . A 57 VAL HB . 34468 1 560 . 1 . 1 57 57 VAL HG11 H 1 0.952 0.020 . 2 . . 548 . A 57 VAL HG11 . 34468 1 561 . 1 . 1 57 57 VAL HG12 H 1 0.952 0.020 . 2 . . 548 . A 57 VAL HG12 . 34468 1 562 . 1 . 1 57 57 VAL HG13 H 1 0.952 0.020 . 2 . . 548 . A 57 VAL HG13 . 34468 1 563 . 1 . 1 57 57 VAL HG21 H 1 0.719 0.020 . 2 . . 549 . A 57 VAL HG21 . 34468 1 564 . 1 . 1 57 57 VAL HG22 H 1 0.719 0.020 . 2 . . 549 . A 57 VAL HG22 . 34468 1 565 . 1 . 1 57 57 VAL HG23 H 1 0.719 0.020 . 2 . . 549 . A 57 VAL HG23 . 34468 1 566 . 1 . 1 57 57 VAL C C 13 177.254 0.300 . 1 . . 333 . A 57 VAL C . 34468 1 567 . 1 . 1 57 57 VAL CA C 13 59.966 0.300 . 1 . . 166 . A 57 VAL CA . 34468 1 568 . 1 . 1 57 57 VAL CB C 13 35.587 0.300 . 1 . . 546 . A 57 VAL CB . 34468 1 569 . 1 . 1 57 57 VAL CG1 C 13 22.489 0.300 . 2 . . 550 . A 57 VAL CG1 . 34468 1 570 . 1 . 1 57 57 VAL CG2 C 13 18.879 0.300 . 2 . . 551 . A 57 VAL CG2 . 34468 1 571 . 1 . 1 57 57 VAL N N 15 116.091 0.300 . 1 . . 26 . A 57 VAL N . 34468 1 572 . 1 . 1 58 58 SER H H 1 8.853 0.020 . 1 . . 167 . A 58 SER H . 34468 1 573 . 1 . 1 58 58 SER HA H 1 4.096 0.020 . 1 . . 552 . A 58 SER HA . 34468 1 574 . 1 . 1 58 58 SER HB2 H 1 3.956 0.020 . 2 . . 554 . A 58 SER HB2 . 34468 1 575 . 1 . 1 58 58 SER HB3 H 1 4.041 0.020 . 2 . . 555 . A 58 SER HB3 . 34468 1 576 . 1 . 1 58 58 SER C C 13 176.110 0.300 . 1 . . 334 . A 58 SER C . 34468 1 577 . 1 . 1 58 58 SER CA C 13 61.615 0.300 . 1 . . 169 . A 58 SER CA . 34468 1 578 . 1 . 1 58 58 SER CB C 13 62.505 0.300 . 1 . . 553 . A 58 SER CB . 34468 1 579 . 1 . 1 58 58 SER N N 15 116.216 0.300 . 1 . . 168 . A 58 SER N . 34468 1 580 . 1 . 1 59 59 GLN H H 1 7.607 0.020 . 1 . . 171 . A 59 GLN H . 34468 1 581 . 1 . 1 59 59 GLN HA H 1 4.511 0.020 . 1 . . 556 . A 59 GLN HA . 34468 1 582 . 1 . 1 59 59 GLN HB2 H 1 2.300 0.020 . 2 . . 559 . A 59 GLN HB2 . 34468 1 583 . 1 . 1 59 59 GLN HB3 H 1 1.864 0.020 . 2 . . 560 . A 59 GLN HB3 . 34468 1 584 . 1 . 1 59 59 GLN HG2 H 1 2.400 0.020 . 1 . . 561 . A 59 GLN HG2 . 34468 1 585 . 1 . 1 59 59 GLN HE21 H 1 7.501 0.020 . 1 . . 192 . A 59 GLN HE21 . 34468 1 586 . 1 . 1 59 59 GLN HE22 H 1 6.848 0.020 . 1 . . 200 . A 59 GLN HE22 . 34468 1 587 . 1 . 1 59 59 GLN C C 13 174.239 0.300 . 1 . . 335 . A 59 GLN C . 34468 1 588 . 1 . 1 59 59 GLN CA C 13 55.770 0.300 . 1 . . 173 . A 59 GLN CA . 34468 1 589 . 1 . 1 59 59 GLN CB C 13 27.975 0.300 . 1 . . 557 . A 59 GLN CB . 34468 1 590 . 1 . 1 59 59 GLN CG C 13 33.799 0.300 . 1 . . 558 . A 59 GLN CG . 34468 1 591 . 1 . 1 59 59 GLN N N 15 115.677 0.300 . 1 . . 172 . A 59 GLN N . 34468 1 592 . 1 . 1 59 59 GLN NE2 N 15 112.085 0.300 . 1 . . 194 . A 59 GLN NE2 . 34468 1 593 . 1 . 1 60 60 GLY H H 1 7.691 0.020 . 1 . . 174 . A 60 GLY H . 34468 1 594 . 1 . 1 60 60 GLY HA2 H 1 3.565 0.020 . 2 . . 562 . A 60 GLY HA2 . 34468 1 595 . 1 . 1 60 60 GLY HA3 H 1 2.238 0.020 . 2 . . 563 . A 60 GLY HA3 . 34468 1 596 . 1 . 1 60 60 GLY C C 13 173.026 0.300 . 1 . . 336 . A 60 GLY C . 34468 1 597 . 1 . 1 60 60 GLY CA C 13 44.583 0.300 . 1 . . 176 . A 60 GLY CA . 34468 1 598 . 1 . 1 60 60 GLY N N 15 112.208 0.300 . 1 . . 175 . A 60 GLY N . 34468 1 599 . 1 . 1 61 61 GLY H H 1 8.723 0.020 . 1 . . 177 . A 61 GLY H . 34468 1 600 . 1 . 1 61 61 GLY HA2 H 1 3.682 0.020 . 1 . . 564 . A 61 GLY HA2 . 34468 1 601 . 1 . 1 61 61 GLY C C 13 174.905 0.300 . 1 . . 337 . A 61 GLY C . 34468 1 602 . 1 . 1 61 61 GLY CA C 13 46.191 0.300 . 1 . . 180 . A 61 GLY CA . 34468 1 603 . 1 . 1 61 61 GLY N N 15 111.802 0.300 . 1 . . 179 . A 61 GLY N . 34468 1 604 . 1 . 1 62 62 ALA H H 1 7.477 0.020 . 1 . . 181 . A 62 ALA H . 34468 1 605 . 1 . 1 62 62 ALA HA H 1 4.560 0.020 . 1 . . 565 . A 62 ALA HA . 34468 1 606 . 1 . 1 62 62 ALA HB1 H 1 1.007 0.020 . 1 . . 566 . A 62 ALA HB1 . 34468 1 607 . 1 . 1 62 62 ALA HB2 H 1 1.007 0.020 . 1 . . 566 . A 62 ALA HB2 . 34468 1 608 . 1 . 1 62 62 ALA HB3 H 1 1.007 0.020 . 1 . . 566 . A 62 ALA HB3 . 34468 1 609 . 1 . 1 62 62 ALA C C 13 176.432 0.300 . 1 . . 338 . A 62 ALA C . 34468 1 610 . 1 . 1 62 62 ALA CA C 13 52.598 0.300 . 1 . . 184 . A 62 ALA CA . 34468 1 611 . 1 . 1 62 62 ALA CB C 13 20.732 0.300 . 1 . . 567 . A 62 ALA CB . 34468 1 612 . 1 . 1 62 62 ALA N N 15 120.116 0.300 . 1 . . 182 . A 62 ALA N . 34468 1 613 . 1 . 1 63 63 ARG H H 1 8.229 0.020 . 1 . . 185 . A 63 ARG H . 34468 1 614 . 1 . 1 63 63 ARG HA H 1 4.619 0.020 . 1 . . 624 . A 63 ARG HA . 34468 1 615 . 1 . 1 63 63 ARG HB2 H 1 1.976 0.020 . 2 . . 631 . A 63 ARG HB2 . 34468 1 616 . 1 . 1 63 63 ARG HB3 H 1 1.867 0.020 . 2 . . 634 . A 63 ARG HB3 . 34468 1 617 . 1 . 1 63 63 ARG HG2 H 1 1.816 0.020 . 2 . . 632 . A 63 ARG HG2 . 34468 1 618 . 1 . 1 63 63 ARG HG3 H 1 1.753 0.020 . 2 . . 633 . A 63 ARG HG3 . 34468 1 619 . 1 . 1 63 63 ARG HD2 H 1 3.280 0.020 . 2 . . 626 . A 63 ARG HD2 . 34468 1 620 . 1 . 1 63 63 ARG HD3 H 1 3.230 0.020 . 2 . . 628 . A 63 ARG HD3 . 34468 1 621 . 1 . 1 63 63 ARG C C 13 174.693 0.300 . 1 . . 339 . A 63 ARG C . 34468 1 622 . 1 . 1 63 63 ARG CA C 13 54.676 0.300 . 1 . . 188 . A 63 ARG CA . 34468 1 623 . 1 . 1 63 63 ARG CB C 13 33.489 0.300 . 1 . . 629 . A 63 ARG CB . 34468 1 624 . 1 . 1 63 63 ARG CG C 13 26.096 0.300 . 1 . . 630 . A 63 ARG CG . 34468 1 625 . 1 . 1 63 63 ARG CD C 13 43.510 0.300 . 1 . . 625 . A 63 ARG CD . 34468 1 626 . 1 . 1 63 63 ARG N N 15 118.831 0.300 . 1 . . 186 . A 63 ARG N . 34468 1 627 . 1 . 1 64 64 CYS H H 1 8.446 0.020 . 1 . . 189 . A 64 CYS H . 34468 1 628 . 1 . 1 64 64 CYS HA H 1 4.312 0.020 . 1 . . 568 . A 64 CYS HA . 34468 1 629 . 1 . 1 64 64 CYS HB2 H 1 3.138 0.020 . 2 . . 571 . A 64 CYS HB2 . 34468 1 630 . 1 . 1 64 64 CYS HB3 H 1 2.581 0.020 . 2 . . 572 . A 64 CYS HB3 . 34468 1 631 . 1 . 1 64 64 CYS C C 13 179.612 0.300 . 1 . . 340 . A 64 CYS C . 34468 1 632 . 1 . 1 64 64 CYS CA C 13 54.726 0.300 . 1 . . 569 . A 64 CYS CA . 34468 1 633 . 1 . 1 64 64 CYS CB C 13 37.053 0.300 . 1 . . 570 . A 64 CYS CB . 34468 1 634 . 1 . 1 64 64 CYS N N 15 124.525 0.300 . 1 . . 190 . A 64 CYS N . 34468 1 stop_ save_