data_34481 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34481 _Entry.Title ; Solution NMR structure of the S0_2.126 designed protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-23 _Entry.Accession_date 2020-01-23 _Entry.Last_release_date 2020-04-09 _Entry.Original_release_date 2020-04-09 _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' 34481 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 L. Abriata L. A. . . 34481 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34481 'designed protein' . 34481 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34481 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 207 34481 '15N chemical shifts' 61 34481 '1H chemical shifts' 313 34481 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 . . 2020-08-15 2020-01-23 update BMRB 'update entry citation' 34481 1 . . 2020-04-13 2020-01-23 original author 'original release' 34481 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6XWI . 34481 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34481 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32409444 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; De novo protein design enables precise induction of RSV neutralizing antibodies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 368 _Citation.Journal_issue 6492 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 2020 _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 Fabian Sesterhenn F. . . . 34481 1 2 Che Yang C. . . . 34481 1 3 Jaume Bonet J. . . . 34481 1 4 Johannes Cramer J. T. . . 34481 1 5 Xiaolin Wen X. . . . 34481 1 6 Yimeng Wang Y. . . . 34481 1 7 Chi-I Chiang C. I. . . 34481 1 8 Luciano Abriata L. A. . . 34481 1 9 Iga Kucharska I. . . . 34481 1 10 Giacomo Castoro G. . . . 34481 1 11 Sabrina Vollers S. S. . . 34481 1 12 Marie Galloux M. . . . 34481 1 13 Elie Dheilly E. . . . 34481 1 14 Stephane Rosset S. . . . 34481 1 15 Patricia Corthesy P. . . . 34481 1 16 Sandrine Georgeon S. . . . 34481 1 17 Melanie Villard M. . . . 34481 1 18 Charles-Adrien Richard C. A. . . 34481 1 19 Delphyne Descamps D. . . . 34481 1 20 Teresa Delgado T. . . . 34481 1 21 Elisa Oricchio E. . . . 34481 1 22 Marie-Anne Rameix-Welti M. A. . . 34481 1 23 Vicente Mas V. . . . 34481 1 24 Sean Ervin S. . . . 34481 1 25 Jean-Francois Eleouet J. F. . . 34481 1 26 Sabine Riffault S. . . . 34481 1 27 John Bates J. T. . . 34481 1 28 Jean-Philippe Julien J. P. . . 34481 1 29 Yuxing Li Y. . . . 34481 1 30 Theodore Jardetzky T. . . . 34481 1 31 Thomas Krey T. . . . 34481 1 32 Bruno Correia B. E. . . 34481 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34481 _Assembly.ID 1 _Assembly.Name 'Protein S0_2.126' _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 . . . . . . 34481 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 4 4 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 34481 1 2 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 59 59 SG . . . . . . . . . . . . 34481 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34481 _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 ; ASPCDKQKNYIDKQLLPIVN KAGCSRPEEVEERIRRALKK MGDTSCFDEILKGLKEIKCG GSWLEHHHHHH ; _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 71 _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 8209.471 _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 . ALA . 34481 1 2 . SER . 34481 1 3 . PRO . 34481 1 4 . CYS . 34481 1 5 . ASP . 34481 1 6 . LYS . 34481 1 7 . GLN . 34481 1 8 . LYS . 34481 1 9 . ASN . 34481 1 10 . TYR . 34481 1 11 . ILE . 34481 1 12 . ASP . 34481 1 13 . LYS . 34481 1 14 . GLN . 34481 1 15 . LEU . 34481 1 16 . LEU . 34481 1 17 . PRO . 34481 1 18 . ILE . 34481 1 19 . VAL . 34481 1 20 . ASN . 34481 1 21 . LYS . 34481 1 22 . ALA . 34481 1 23 . GLY . 34481 1 24 . CYS . 34481 1 25 . SER . 34481 1 26 . ARG . 34481 1 27 . PRO . 34481 1 28 . GLU . 34481 1 29 . GLU . 34481 1 30 . VAL . 34481 1 31 . GLU . 34481 1 32 . GLU . 34481 1 33 . ARG . 34481 1 34 . ILE . 34481 1 35 . ARG . 34481 1 36 . ARG . 34481 1 37 . ALA . 34481 1 38 . LEU . 34481 1 39 . LYS . 34481 1 40 . LYS . 34481 1 41 . MET . 34481 1 42 . GLY . 34481 1 43 . ASP . 34481 1 44 . THR . 34481 1 45 . SER . 34481 1 46 . CYS . 34481 1 47 . PHE . 34481 1 48 . ASP . 34481 1 49 . GLU . 34481 1 50 . ILE . 34481 1 51 . LEU . 34481 1 52 . LYS . 34481 1 53 . GLY . 34481 1 54 . LEU . 34481 1 55 . LYS . 34481 1 56 . GLU . 34481 1 57 . ILE . 34481 1 58 . LYS . 34481 1 59 . CYS . 34481 1 60 . GLY . 34481 1 61 . GLY . 34481 1 62 . SER . 34481 1 63 . TRP . 34481 1 64 . LEU . 34481 1 65 . GLU . 34481 1 66 . HIS . 34481 1 67 . HIS . 34481 1 68 . HIS . 34481 1 69 . HIS . 34481 1 70 . HIS . 34481 1 71 . HIS . 34481 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 . ALA 1 1 34481 1 . SER 2 2 34481 1 . PRO 3 3 34481 1 . CYS 4 4 34481 1 . ASP 5 5 34481 1 . LYS 6 6 34481 1 . GLN 7 7 34481 1 . LYS 8 8 34481 1 . ASN 9 9 34481 1 . TYR 10 10 34481 1 . ILE 11 11 34481 1 . ASP 12 12 34481 1 . LYS 13 13 34481 1 . GLN 14 14 34481 1 . LEU 15 15 34481 1 . LEU 16 16 34481 1 . PRO 17 17 34481 1 . ILE 18 18 34481 1 . VAL 19 19 34481 1 . ASN 20 20 34481 1 . LYS 21 21 34481 1 . ALA 22 22 34481 1 . GLY 23 23 34481 1 . CYS 24 24 34481 1 . SER 25 25 34481 1 . ARG 26 26 34481 1 . PRO 27 27 34481 1 . GLU 28 28 34481 1 . GLU 29 29 34481 1 . VAL 30 30 34481 1 . GLU 31 31 34481 1 . GLU 32 32 34481 1 . ARG 33 33 34481 1 . ILE 34 34 34481 1 . ARG 35 35 34481 1 . ARG 36 36 34481 1 . ALA 37 37 34481 1 . LEU 38 38 34481 1 . LYS 39 39 34481 1 . LYS 40 40 34481 1 . MET 41 41 34481 1 . GLY 42 42 34481 1 . ASP 43 43 34481 1 . THR 44 44 34481 1 . SER 45 45 34481 1 . CYS 46 46 34481 1 . PHE 47 47 34481 1 . ASP 48 48 34481 1 . GLU 49 49 34481 1 . ILE 50 50 34481 1 . LEU 51 51 34481 1 . LYS 52 52 34481 1 . GLY 53 53 34481 1 . LEU 54 54 34481 1 . LYS 55 55 34481 1 . GLU 56 56 34481 1 . ILE 57 57 34481 1 . LYS 58 58 34481 1 . CYS 59 59 34481 1 . GLY 60 60 34481 1 . GLY 61 61 34481 1 . SER 62 62 34481 1 . TRP 63 63 34481 1 . LEU 64 64 34481 1 . GLU 65 65 34481 1 . HIS 66 66 34481 1 . HIS 67 67 34481 1 . HIS 68 68 34481 1 . HIS 69 69 34481 1 . HIS 70 70 34481 1 . HIS 71 71 34481 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 34481 _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 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34481 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 34481 _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' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34481 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34481 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' _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 'protein 3hb_126543' 'natural anundance' . . 1 $entity_1 . . 500 . . uM . . . . 34481 1 2 'sodium phosphate' 'natural anundance' . . . . . . 20 . . mM . . . . 34481 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34481 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' _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 'protein 3hb_126543' '[U-99% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 34481 2 2 'sodium phosphate' 'natural anundance' . . . . . . 20 . . mM . . . . 34481 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34481 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '400 uM [U-99% 13C; U-99% 15N] protein 3hb_126543, 20 mM sodium phosphate, 90% H2O/10% D2O' _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 'protein 3hb_126543' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 34481 3 2 'sodium phosphate' 'natural anundance' . . . . . . 20 . . mM . . . . 34481 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34481 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM protein 3hb_126543, 20 mM sodium phosphate, 100% D2O' _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 'protein 3hb_126543' 'natural anundance' . . 1 $entity_1 . . 500 . . uM . . . . 34481 4 2 'sodium phosphate' 'natural anundance' . . . . . . 20 . . mM . . . . 34481 4 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 34481 _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' 20 . mM 34481 1 pH 7 . pH 34481 1 pressure 1 . atm 34481 1 temperature 298 . K 34481 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34481 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34481 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34481 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34481 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34481 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34481 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34481 _Software.ID 3 _Software.Type . _Software.Name UNIO _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. Herrmann' . . 34481 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34481 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34481 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34481 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34481 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 34481 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34481 _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 II' . 800 . . . 34481 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 34481 _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 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 2 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 5 '3D HN(CO)CA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 6 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 7 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 12 '3D HN(CA)CO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 15 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 1 17 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34481 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 34481 _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 protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34481 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34481 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34481 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 34481 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 '3D HNCO' . . . 34481 1 2 '3D HNCA' . . . 34481 1 3 '3D CBCA(CO)NH' . . . 34481 1 4 '3D HNCACB' . . . 34481 1 5 '3D HN(CO)CA' . . . 34481 1 6 '2D 1H-13C HSQC aliphatic' . . . 34481 1 7 '3D HNHA' . . . 34481 1 8 '3D 1H-15N TOCSY' . . . 34481 1 9 '3D 1H-15N NOESY' . . . 34481 1 10 '2D 1H-15N HSQC' . . . 34481 1 11 '2D 1H-15N HSQC' . . . 34481 1 12 '3D HN(CA)CO' . . . 34481 1 13 '2D 1H-1H TOCSY' . . . 34481 1 14 '2D 1H-1H NOESY' . . . 34481 1 15 '2D 1H-1H TOCSY' . . . 34481 1 16 '2D 1H-1H NOESY' . . . 34481 1 17 '3D HCCH-TOCSY' . . . 34481 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 3 3 PRO HA H 1 4.442 0.020 . . . . . . A 3 PRO HA . 34481 1 2 . 1 . 1 3 3 PRO HB2 H 1 2.322 0.020 . . . . . . A 3 PRO HB2 . 34481 1 3 . 1 . 1 3 3 PRO HB3 H 1 2.322 0.020 . . . . . . A 3 PRO HB3 . 34481 1 4 . 1 . 1 3 3 PRO HG2 H 1 2.010 0.020 . . . . . . A 3 PRO HG2 . 34481 1 5 . 1 . 1 3 3 PRO HG3 H 1 2.010 0.020 . . . . . . A 3 PRO HG3 . 34481 1 6 . 1 . 1 3 3 PRO HD2 H 1 3.832 0.020 . . . . . . A 3 PRO HD2 . 34481 1 7 . 1 . 1 3 3 PRO HD3 H 1 3.832 0.020 . . . . . . A 3 PRO HD3 . 34481 1 8 . 1 . 1 3 3 PRO C C 13 175.308 0.3 . . . . . . A 3 PRO C . 34481 1 9 . 1 . 1 3 3 PRO CA C 13 61.614 0.3 . . . . . . A 3 PRO CA . 34481 1 10 . 1 . 1 3 3 PRO CB C 13 29.118 0.3 . . . . . . A 3 PRO CB . 34481 1 11 . 1 . 1 3 3 PRO CG C 13 24.524 0.3 . . . . . . A 3 PRO CG . 34481 1 12 . 1 . 1 3 3 PRO CD C 13 47.937 0.3 . . . . . . A 3 PRO CD . 34481 1 13 . 1 . 1 4 4 CYS H H 1 8.397 0.020 . . . . . . A 4 CYS H . 34481 1 14 . 1 . 1 4 4 CYS HA H 1 4.683 0.020 . . . . . . A 4 CYS HA . 34481 1 15 . 1 . 1 4 4 CYS HB2 H 1 2.976 0.020 . . . . . . A 4 CYS HB2 . 34481 1 16 . 1 . 1 4 4 CYS HB3 H 1 2.775 0.020 . . . . . . A 4 CYS HB3 . 34481 1 17 . 1 . 1 4 4 CYS C C 13 173.020 0.3 . . . . . . A 4 CYS C . 34481 1 18 . 1 . 1 4 4 CYS CA C 13 52.696 0.3 . . . . . . A 4 CYS CA . 34481 1 19 . 1 . 1 4 4 CYS CB C 13 36.465 0.3 . . . . . . A 4 CYS CB . 34481 1 20 . 1 . 1 4 4 CYS N N 15 115.167 0.3 . . . . . . A 4 CYS N . 34481 1 21 . 1 . 1 5 5 ASP H H 1 7.866 0.020 . . . . . . A 5 ASP H . 34481 1 22 . 1 . 1 5 5 ASP HA H 1 4.229 0.020 . . . . . . A 5 ASP HA . 34481 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.647 0.020 . . . . . . A 5 ASP HB2 . 34481 1 24 . 1 . 1 5 5 ASP HB3 H 1 2.647 0.020 . . . . . . A 5 ASP HB3 . 34481 1 25 . 1 . 1 5 5 ASP C C 13 175.466 0.3 . . . . . . A 5 ASP C . 34481 1 26 . 1 . 1 5 5 ASP CA C 13 55.222 0.3 . . . . . . A 5 ASP CA . 34481 1 27 . 1 . 1 5 5 ASP CB C 13 37.661 0.3 . . . . . . A 5 ASP CB . 34481 1 28 . 1 . 1 5 5 ASP N N 15 122.004 0.3 . . . . . . A 5 ASP N . 34481 1 29 . 1 . 1 6 6 LYS H H 1 8.293 0.020 . . . . . . A 6 LYS H . 34481 1 30 . 1 . 1 6 6 LYS HA H 1 4.020 0.020 . . . . . . A 6 LYS HA . 34481 1 31 . 1 . 1 6 6 LYS HB2 H 1 1.762 0.020 . . . . . . A 6 LYS HB2 . 34481 1 32 . 1 . 1 6 6 LYS HB3 H 1 1.762 0.020 . . . . . . A 6 LYS HB3 . 34481 1 33 . 1 . 1 6 6 LYS C C 13 176.505 0.3 . . . . . . A 6 LYS C . 34481 1 34 . 1 . 1 6 6 LYS CA C 13 56.472 0.3 . . . . . . A 6 LYS CA . 34481 1 35 . 1 . 1 6 6 LYS CB C 13 29.374 0.3 . . . . . . A 6 LYS CB . 34481 1 36 . 1 . 1 6 6 LYS N N 15 119.795 0.3 . . . . . . A 6 LYS N . 34481 1 37 . 1 . 1 7 7 GLN H H 1 8.376 0.020 . . . . . . A 7 GLN H . 34481 1 38 . 1 . 1 7 7 GLN HA H 1 4.031 0.020 . . . . . . A 7 GLN HA . 34481 1 39 . 1 . 1 7 7 GLN HB2 H 1 1.987 0.020 . . . . . . A 7 GLN HB2 . 34481 1 40 . 1 . 1 7 7 GLN HB3 H 1 1.987 0.020 . . . . . . A 7 GLN HB3 . 34481 1 41 . 1 . 1 7 7 GLN HG2 H 1 2.350 0.020 . . . . . . A 7 GLN HG2 . 34481 1 42 . 1 . 1 7 7 GLN HG3 H 1 2.350 0.020 . . . . . . A 7 GLN HG3 . 34481 1 43 . 1 . 1 7 7 GLN C C 13 174.756 0.3 . . . . . . A 7 GLN C . 34481 1 44 . 1 . 1 7 7 GLN CA C 13 56.439 0.3 . . . . . . A 7 GLN CA . 34481 1 45 . 1 . 1 7 7 GLN CB C 13 25.188 0.3 . . . . . . A 7 GLN CB . 34481 1 46 . 1 . 1 7 7 GLN CG C 13 31.483 0.3 . . . . . . A 7 GLN CG . 34481 1 47 . 1 . 1 7 7 GLN N N 15 120.114 0.3 . . . . . . A 7 GLN N . 34481 1 48 . 1 . 1 7 7 GLN NE2 N 15 111.373 0.3 . . . . . . A 7 GLN NE2 . 34481 1 49 . 1 . 1 8 8 LYS H H 1 8.303 0.020 . . . . . . A 8 LYS H . 34481 1 50 . 1 . 1 8 8 LYS HA H 1 3.696 0.020 . . . . . . A 8 LYS HA . 34481 1 51 . 1 . 1 8 8 LYS HB2 H 1 1.807 0.020 . . . . . . A 8 LYS HB2 . 34481 1 52 . 1 . 1 8 8 LYS HB3 H 1 1.807 0.020 . . . . . . A 8 LYS HB3 . 34481 1 53 . 1 . 1 8 8 LYS HG2 H 1 1.333 0.020 . . . . . . A 8 LYS HG2 . 34481 1 54 . 1 . 1 8 8 LYS HG3 H 1 1.333 0.020 . . . . . . A 8 LYS HG3 . 34481 1 55 . 1 . 1 8 8 LYS C C 13 175.150 0.3 . . . . . . A 8 LYS C . 34481 1 56 . 1 . 1 8 8 LYS CA C 13 57.327 0.3 . . . . . . A 8 LYS CA . 34481 1 57 . 1 . 1 8 8 LYS CB C 13 29.459 0.3 . . . . . . A 8 LYS CB . 34481 1 58 . 1 . 1 8 8 LYS N N 15 120.016 0.3 . . . . . . A 8 LYS N . 34481 1 59 . 1 . 1 9 9 ASN H H 1 8.041 0.020 . . . . . . A 9 ASN H . 34481 1 60 . 1 . 1 9 9 ASN HA H 1 4.375 0.020 . . . . . . A 9 ASN HA . 34481 1 61 . 1 . 1 9 9 ASN HB2 H 1 2.771 0.020 . . . . . . A 9 ASN HB2 . 34481 1 62 . 1 . 1 9 9 ASN HB3 H 1 2.771 0.020 . . . . . . A 9 ASN HB3 . 34481 1 63 . 1 . 1 9 9 ASN C C 13 174.112 0.3 . . . . . . A 9 ASN C . 34481 1 64 . 1 . 1 9 9 ASN CA C 13 53.636 0.3 . . . . . . A 9 ASN CA . 34481 1 65 . 1 . 1 9 9 ASN CB C 13 35.610 0.3 . . . . . . A 9 ASN CB . 34481 1 66 . 1 . 1 9 9 ASN N N 15 116.671 0.3 . . . . . . A 9 ASN N . 34481 1 67 . 1 . 1 9 9 ASN ND2 N 15 112.780 0.3 . . . . . . A 9 ASN ND2 . 34481 1 68 . 1 . 1 10 10 TYR H H 1 7.768 0.020 . . . . . . A 10 TYR H . 34481 1 69 . 1 . 1 10 10 TYR HA H 1 4.120 0.020 . . . . . . A 10 TYR HA . 34481 1 70 . 1 . 1 10 10 TYR HB2 H 1 3.062 0.020 . . . . . . A 10 TYR HB2 . 34481 1 71 . 1 . 1 10 10 TYR HB3 H 1 3.062 0.020 . . . . . . A 10 TYR HB3 . 34481 1 72 . 1 . 1 10 10 TYR C C 13 174.927 0.3 . . . . . . A 10 TYR C . 34481 1 73 . 1 . 1 10 10 TYR CA C 13 58.346 0.3 . . . . . . A 10 TYR CA . 34481 1 74 . 1 . 1 10 10 TYR CB C 13 35.267 0.3 . . . . . . A 10 TYR CB . 34481 1 75 . 1 . 1 10 10 TYR N N 15 119.960 0.3 . . . . . . A 10 TYR N . 34481 1 76 . 1 . 1 13 13 LYS C C 13 175.598 0.3 . . . . . . A 13 LYS C . 34481 1 77 . 1 . 1 13 13 LYS CA C 13 55.174 0.3 . . . . . . A 13 LYS CA . 34481 1 78 . 1 . 1 13 13 LYS CB C 13 30.143 0.3 . . . . . . A 13 LYS CB . 34481 1 79 . 1 . 1 14 14 GLN H H 1 7.860 0.020 . . . . . . A 14 GLN H . 34481 1 80 . 1 . 1 14 14 GLN HA H 1 4.145 0.020 . . . . . . A 14 GLN HA . 34481 1 81 . 1 . 1 14 14 GLN HB2 H 1 1.602 0.020 . . . . . . A 14 GLN HB2 . 34481 1 82 . 1 . 1 14 14 GLN HB3 H 1 1.602 0.020 . . . . . . A 14 GLN HB3 . 34481 1 83 . 1 . 1 14 14 GLN HG2 H 1 1.986 0.020 . . . . . . A 14 GLN HG2 . 34481 1 84 . 1 . 1 14 14 GLN HG3 H 1 1.901 0.020 . . . . . . A 14 GLN HG3 . 34481 1 85 . 1 . 1 14 14 GLN C C 13 174.204 0.3 . . . . . . A 14 GLN C . 34481 1 86 . 1 . 1 14 14 GLN CA C 13 53.636 0.3 . . . . . . A 14 GLN CA . 34481 1 87 . 1 . 1 14 14 GLN CB C 13 26.213 0.3 . . . . . . A 14 GLN CB . 34481 1 88 . 1 . 1 14 14 GLN CG C 13 32.829 0.3 . . . . . . A 14 GLN CG . 34481 1 89 . 1 . 1 14 14 GLN N N 15 115.145 0.3 . . . . . . A 14 GLN N . 34481 1 90 . 1 . 1 14 14 GLN NE2 N 15 110.194 0.3 . . . . . . A 14 GLN NE2 . 34481 1 91 . 1 . 1 15 15 LEU H H 1 7.748 0.020 . . . . . . A 15 LEU H . 34481 1 92 . 1 . 1 15 15 LEU HA H 1 4.263 0.020 . . . . . . A 15 LEU HA . 34481 1 93 . 1 . 1 15 15 LEU HB2 H 1 1.563 0.020 . . . . . . A 15 LEU HB2 . 34481 1 94 . 1 . 1 15 15 LEU HB3 H 1 1.563 0.020 . . . . . . A 15 LEU HB3 . 34481 1 95 . 1 . 1 15 15 LEU HD11 H 1 0.743 0.020 . . . . . . A 15 LEU HD11 . 34481 1 96 . 1 . 1 15 15 LEU HD12 H 1 0.743 0.020 . . . . . . A 15 LEU HD12 . 34481 1 97 . 1 . 1 15 15 LEU HD13 H 1 0.743 0.020 . . . . . . A 15 LEU HD13 . 34481 1 98 . 1 . 1 15 15 LEU C C 13 174.730 0.3 . . . . . . A 15 LEU C . 34481 1 99 . 1 . 1 15 15 LEU CA C 13 53.184 0.3 . . . . . . A 15 LEU CA . 34481 1 100 . 1 . 1 15 15 LEU CB C 13 40.178 0.3 . . . . . . A 15 LEU CB . 34481 1 101 . 1 . 1 15 15 LEU CG C 13 25.200 0.3 . . . . . . A 15 LEU CG . 34481 1 102 . 1 . 1 15 15 LEU CD1 C 13 22.057 0.3 . . . . . . A 15 LEU CD1 . 34481 1 103 . 1 . 1 15 15 LEU N N 15 118.116 0.3 . . . . . . A 15 LEU N . 34481 1 104 . 1 . 1 16 16 LEU H H 1 8.037 0.020 . . . . . . A 16 LEU H . 34481 1 105 . 1 . 1 16 16 LEU HA H 1 4.101 0.020 . . . . . . A 16 LEU HA . 34481 1 106 . 1 . 1 16 16 LEU HB2 H 1 1.739 0.020 . . . . . . A 16 LEU HB2 . 34481 1 107 . 1 . 1 16 16 LEU HB3 H 1 1.739 0.020 . . . . . . A 16 LEU HB3 . 34481 1 108 . 1 . 1 16 16 LEU HD11 H 1 0.725 0.020 . . . . . . A 16 LEU HD11 . 34481 1 109 . 1 . 1 16 16 LEU HD12 H 1 0.725 0.020 . . . . . . A 16 LEU HD12 . 34481 1 110 . 1 . 1 16 16 LEU HD13 H 1 0.725 0.020 . . . . . . A 16 LEU HD13 . 34481 1 111 . 1 . 1 16 16 LEU HD21 H 1 0.725 0.020 . . . . . . A 16 LEU HD21 . 34481 1 112 . 1 . 1 16 16 LEU HD22 H 1 0.725 0.020 . . . . . . A 16 LEU HD22 . 34481 1 113 . 1 . 1 16 16 LEU HD23 H 1 0.725 0.020 . . . . . . A 16 LEU HD23 . 34481 1 114 . 1 . 1 16 16 LEU C C 13 172.836 0.3 . . . . . . A 16 LEU C . 34481 1 115 . 1 . 1 16 16 LEU CA C 13 55.946 0.3 . . . . . . A 16 LEU CA . 34481 1 116 . 1 . 1 16 16 LEU N N 15 120.607 0.3 . . . . . . A 16 LEU N . 34481 1 117 . 1 . 1 17 17 PRO HA H 1 4.288 0.020 . . . . . . A 17 PRO HA . 34481 1 118 . 1 . 1 17 17 PRO HB2 H 1 2.264 0.020 . . . . . . A 17 PRO HB2 . 34481 1 119 . 1 . 1 17 17 PRO HB3 H 1 2.264 0.020 . . . . . . A 17 PRO HB3 . 34481 1 120 . 1 . 1 17 17 PRO HG2 H 1 1.822 0.020 . . . . . . A 17 PRO HG2 . 34481 1 121 . 1 . 1 17 17 PRO HG3 H 1 1.822 0.020 . . . . . . A 17 PRO HG3 . 34481 1 122 . 1 . 1 17 17 PRO HD2 H 1 3.707 0.020 . . . . . . A 17 PRO HD2 . 34481 1 123 . 1 . 1 17 17 PRO HD3 H 1 3.707 0.020 . . . . . . A 17 PRO HD3 . 34481 1 124 . 1 . 1 17 17 PRO C C 13 175.479 0.3 . . . . . . A 17 PRO C . 34481 1 125 . 1 . 1 17 17 PRO CA C 13 62.692 0.3 . . . . . . A 17 PRO CA . 34481 1 126 . 1 . 1 17 17 PRO CB C 13 28.833 0.3 . . . . . . A 17 PRO CB . 34481 1 127 . 1 . 1 17 17 PRO CG C 13 25.112 0.3 . . . . . . A 17 PRO CG . 34481 1 128 . 1 . 1 17 17 PRO CD C 13 47.579 0.3 . . . . . . A 17 PRO CD . 34481 1 129 . 1 . 1 19 19 VAL H H 1 8.166 0.020 . . . . . . A 19 VAL H . 34481 1 130 . 1 . 1 19 19 VAL HA H 1 3.495 0.020 . . . . . . A 19 VAL HA . 34481 1 131 . 1 . 1 19 19 VAL HB H 1 2.071 0.020 . . . . . . A 19 VAL HB . 34481 1 132 . 1 . 1 19 19 VAL HG11 H 1 0.726 0.020 . . . . . . A 19 VAL HG11 . 34481 1 133 . 1 . 1 19 19 VAL HG12 H 1 0.726 0.020 . . . . . . A 19 VAL HG12 . 34481 1 134 . 1 . 1 19 19 VAL HG13 H 1 0.726 0.020 . . . . . . A 19 VAL HG13 . 34481 1 135 . 1 . 1 19 19 VAL HG21 H 1 0.726 0.020 . . . . . . A 19 VAL HG21 . 34481 1 136 . 1 . 1 19 19 VAL HG22 H 1 0.726 0.020 . . . . . . A 19 VAL HG22 . 34481 1 137 . 1 . 1 19 19 VAL HG23 H 1 0.726 0.020 . . . . . . A 19 VAL HG23 . 34481 1 138 . 1 . 1 19 19 VAL C C 13 174.809 0.3 . . . . . . A 19 VAL C . 34481 1 139 . 1 . 1 19 19 VAL CA C 13 60.089 0.3 . . . . . . A 19 VAL CA . 34481 1 140 . 1 . 1 19 19 VAL CB C 13 33.475 0.3 . . . . . . A 19 VAL CB . 34481 1 141 . 1 . 1 19 19 VAL N N 15 119.905 0.3 . . . . . . A 19 VAL N . 34481 1 142 . 1 . 1 20 20 ASN H H 1 8.461 0.020 . . . . . . A 20 ASN H . 34481 1 143 . 1 . 1 20 20 ASN HA H 1 4.218 0.020 . . . . . . A 20 ASN HA . 34481 1 144 . 1 . 1 20 20 ASN HB2 H 1 2.673 0.020 . . . . . . A 20 ASN HB2 . 34481 1 145 . 1 . 1 20 20 ASN HB3 H 1 2.493 0.020 . . . . . . A 20 ASN HB3 . 34481 1 146 . 1 . 1 20 20 ASN C C 13 175.571 0.3 . . . . . . A 20 ASN C . 34481 1 147 . 1 . 1 20 20 ASN CA C 13 54.795 0.3 . . . . . . A 20 ASN CA . 34481 1 148 . 1 . 1 20 20 ASN CB C 13 38.088 0.3 . . . . . . A 20 ASN CB . 34481 1 149 . 1 . 1 20 20 ASN N N 15 120.397 0.3 . . . . . . A 20 ASN N . 34481 1 150 . 1 . 1 21 21 LYS H H 1 7.669 0.020 . . . . . . A 21 LYS H . 34481 1 151 . 1 . 1 21 21 LYS HA H 1 4.044 0.020 . . . . . . A 21 LYS HA . 34481 1 152 . 1 . 1 21 21 LYS HB2 H 1 1.779 0.020 . . . . . . A 21 LYS HB2 . 34481 1 153 . 1 . 1 21 21 LYS HB3 H 1 1.779 0.020 . . . . . . A 21 LYS HB3 . 34481 1 154 . 1 . 1 21 21 LYS HG2 H 1 1.424 0.020 . . . . . . A 21 LYS HG2 . 34481 1 155 . 1 . 1 21 21 LYS HG3 H 1 1.424 0.020 . . . . . . A 21 LYS HG3 . 34481 1 156 . 1 . 1 21 21 LYS CA C 13 55.222 0.3 . . . . . . A 21 LYS CA . 34481 1 157 . 1 . 1 21 21 LYS CB C 13 29.887 0.3 . . . . . . A 21 LYS CB . 34481 1 158 . 1 . 1 21 21 LYS N N 15 115.376 0.3 . . . . . . A 21 LYS N . 34481 1 159 . 1 . 1 22 22 ALA H H 1 8.029 0.020 . . . . . . A 22 ALA H . 34481 1 160 . 1 . 1 22 22 ALA HA H 1 4.191 0.020 . . . . . . A 22 ALA HA . 34481 1 161 . 1 . 1 22 22 ALA HB1 H 1 1.306 0.020 . . . . . . A 22 ALA HB1 . 34481 1 162 . 1 . 1 22 22 ALA HB2 H 1 1.306 0.020 . . . . . . A 22 ALA HB2 . 34481 1 163 . 1 . 1 22 22 ALA HB3 H 1 1.306 0.020 . . . . . . A 22 ALA HB3 . 34481 1 164 . 1 . 1 22 22 ALA C C 13 175.703 0.3 . . . . . . A 22 ALA C . 34481 1 165 . 1 . 1 22 22 ALA CA C 13 50.389 0.3 . . . . . . A 22 ALA CA . 34481 1 166 . 1 . 1 22 22 ALA CB C 13 16.218 0.3 . . . . . . A 22 ALA CB . 34481 1 167 . 1 . 1 22 22 ALA N N 15 121.759 0.3 . . . . . . A 22 ALA N . 34481 1 168 . 1 . 1 23 23 GLY H H 1 7.967 0.020 . . . . . . A 23 GLY H . 34481 1 169 . 1 . 1 23 23 GLY HA2 H 1 3.944 0.020 . . . . . . A 23 GLY HA2 . 34481 1 170 . 1 . 1 23 23 GLY HA3 H 1 3.738 0.020 . . . . . . A 23 GLY HA3 . 34481 1 171 . 1 . 1 23 23 GLY C C 13 170.942 0.3 . . . . . . A 23 GLY C . 34481 1 172 . 1 . 1 23 23 GLY CA C 13 42.563 0.3 . . . . . . A 23 GLY CA . 34481 1 173 . 1 . 1 23 23 GLY N N 15 106.939 0.3 . . . . . . A 23 GLY N . 34481 1 174 . 1 . 1 24 24 CYS H H 1 8.250 0.020 . . . . . . A 24 CYS H . 34481 1 175 . 1 . 1 24 24 CYS HA H 1 4.865 0.020 . . . . . . A 24 CYS HA . 34481 1 176 . 1 . 1 24 24 CYS HB2 H 1 3.170 0.020 . . . . . . A 24 CYS HB2 . 34481 1 177 . 1 . 1 24 24 CYS HB3 H 1 2.941 0.020 . . . . . . A 24 CYS HB3 . 34481 1 178 . 1 . 1 24 24 CYS C C 13 171.942 0.3 . . . . . . A 24 CYS C . 34481 1 179 . 1 . 1 24 24 CYS CA C 13 53.052 0.3 . . . . . . A 24 CYS CA . 34481 1 180 . 1 . 1 24 24 CYS CB C 13 39.604 0.3 . . . . . . A 24 CYS CB . 34481 1 181 . 1 . 1 24 24 CYS N N 15 116.837 0.3 . . . . . . A 24 CYS N . 34481 1 182 . 1 . 1 25 25 SER H H 1 8.391 0.020 . . . . . . A 25 SER H . 34481 1 183 . 1 . 1 25 25 SER CA C 13 56.439 0.3 . . . . . . A 25 SER CA . 34481 1 184 . 1 . 1 25 25 SER CB C 13 61.325 0.3 . . . . . . A 25 SER CB . 34481 1 185 . 1 . 1 25 25 SER N N 15 116.891 0.3 . . . . . . A 25 SER N . 34481 1 186 . 1 . 1 26 26 ARG H H 1 8.204 0.020 . . . . . . A 26 ARG H . 34481 1 187 . 1 . 1 26 26 ARG HB2 H 1 1.869 0.020 . . . . . . A 26 ARG HB2 . 34481 1 188 . 1 . 1 26 26 ARG HB3 H 1 1.869 0.020 . . . . . . A 26 ARG HB3 . 34481 1 189 . 1 . 1 26 26 ARG HG2 H 1 1.602 0.020 . . . . . . A 26 ARG HG2 . 34481 1 190 . 1 . 1 26 26 ARG HG3 H 1 1.602 0.020 . . . . . . A 26 ARG HG3 . 34481 1 191 . 1 . 1 26 26 ARG HD2 H 1 3.111 0.020 . . . . . . A 26 ARG HD2 . 34481 1 192 . 1 . 1 26 26 ARG HD3 H 1 3.111 0.020 . . . . . . A 26 ARG HD3 . 34481 1 193 . 1 . 1 26 26 ARG C C 13 171.955 0.3 . . . . . . A 26 ARG C . 34481 1 194 . 1 . 1 26 26 ARG CA C 13 51.244 0.3 . . . . . . A 26 ARG CA . 34481 1 195 . 1 . 1 26 26 ARG CB C 13 27.324 0.3 . . . . . . A 26 ARG CB . 34481 1 196 . 1 . 1 26 26 ARG N N 15 121.574 0.3 . . . . . . A 26 ARG N . 34481 1 197 . 1 . 1 27 27 PRO HA H 1 3.987 0.020 . . . . . . A 27 PRO HA . 34481 1 198 . 1 . 1 27 27 PRO HB2 H 1 2.286 0.020 . . . . . . A 27 PRO HB2 . 34481 1 199 . 1 . 1 27 27 PRO HB3 H 1 2.286 0.020 . . . . . . A 27 PRO HB3 . 34481 1 200 . 1 . 1 27 27 PRO HG2 H 1 1.931 0.020 . . . . . . A 27 PRO HG2 . 34481 1 201 . 1 . 1 27 27 PRO HG3 H 1 1.931 0.020 . . . . . . A 27 PRO HG3 . 34481 1 202 . 1 . 1 27 27 PRO HD2 H 1 3.603 0.020 . . . . . . A 27 PRO HD2 . 34481 1 203 . 1 . 1 27 27 PRO HD3 H 1 3.603 0.020 . . . . . . A 27 PRO HD3 . 34481 1 204 . 1 . 1 27 27 PRO C C 13 175.545 0.3 . . . . . . A 27 PRO C . 34481 1 205 . 1 . 1 27 27 PRO CA C 13 62.777 0.3 . . . . . . A 27 PRO CA . 34481 1 206 . 1 . 1 27 27 PRO CB C 13 28.605 0.3 . . . . . . A 27 PRO CB . 34481 1 207 . 1 . 1 27 27 PRO CG C 13 24.793 0.3 . . . . . . A 27 PRO CG . 34481 1 208 . 1 . 1 27 27 PRO CD C 13 47.781 0.3 . . . . . . A 27 PRO CD . 34481 1 209 . 1 . 1 28 28 GLU H H 1 9.504 0.020 . . . . . . A 28 GLU H . 34481 1 210 . 1 . 1 28 28 GLU HA H 1 3.992 0.020 . . . . . . A 28 GLU HA . 34481 1 211 . 1 . 1 28 28 GLU HB2 H 1 1.930 0.020 . . . . . . A 28 GLU HB2 . 34481 1 212 . 1 . 1 28 28 GLU HB3 H 1 1.930 0.020 . . . . . . A 28 GLU HB3 . 34481 1 213 . 1 . 1 28 28 GLU HG2 H 1 2.222 0.020 . . . . . . A 28 GLU HG2 . 34481 1 214 . 1 . 1 28 28 GLU HG3 H 1 2.222 0.020 . . . . . . A 28 GLU HG3 . 34481 1 215 . 1 . 1 28 28 GLU C C 13 176.163 0.3 . . . . . . A 28 GLU C . 34481 1 216 . 1 . 1 28 28 GLU CA C 13 56.712 0.3 . . . . . . A 28 GLU CA . 34481 1 217 . 1 . 1 28 28 GLU CB C 13 25.359 0.3 . . . . . . A 28 GLU CB . 34481 1 218 . 1 . 1 28 28 GLU N N 15 117.824 0.3 . . . . . . A 28 GLU N . 34481 1 219 . 1 . 1 29 29 GLU H H 1 7.606 0.020 . . . . . . A 29 GLU H . 34481 1 220 . 1 . 1 29 29 GLU HA H 1 4.103 0.020 . . . . . . A 29 GLU HA . 34481 1 221 . 1 . 1 29 29 GLU HB2 H 1 2.149 0.020 . . . . . . A 29 GLU HB2 . 34481 1 222 . 1 . 1 29 29 GLU HB3 H 1 2.149 0.020 . . . . . . A 29 GLU HB3 . 34481 1 223 . 1 . 1 29 29 GLU CA C 13 56.203 0.3 . . . . . . A 29 GLU CA . 34481 1 224 . 1 . 1 29 29 GLU CB C 13 27.067 0.3 . . . . . . A 29 GLU CB . 34481 1 225 . 1 . 1 29 29 GLU CG C 13 33.763 0.3 . . . . . . A 29 GLU CG . 34481 1 226 . 1 . 1 29 29 GLU N N 15 119.995 0.3 . . . . . . A 29 GLU N . 34481 1 227 . 1 . 1 30 30 VAL H H 1 7.467 0.020 . . . . . . A 30 VAL H . 34481 1 228 . 1 . 1 30 30 VAL HA H 1 3.419 0.020 . . . . . . A 30 VAL HA . 34481 1 229 . 1 . 1 30 30 VAL HB H 1 2.099 0.020 . . . . . . A 30 VAL HB . 34481 1 230 . 1 . 1 30 30 VAL HG21 H 1 0.894 0.020 . . . . . . A 30 VAL HG21 . 34481 1 231 . 1 . 1 30 30 VAL HG22 H 1 0.894 0.020 . . . . . . A 30 VAL HG22 . 34481 1 232 . 1 . 1 30 30 VAL HG23 H 1 0.894 0.020 . . . . . . A 30 VAL HG23 . 34481 1 233 . 1 . 1 30 30 VAL C C 13 174.743 0.3 . . . . . . A 30 VAL C . 34481 1 234 . 1 . 1 30 30 VAL CA C 13 63.885 0.3 . . . . . . A 30 VAL CA . 34481 1 235 . 1 . 1 30 30 VAL CB C 13 28.947 0.3 . . . . . . A 30 VAL CB . 34481 1 236 . 1 . 1 30 30 VAL CG2 C 13 19.058 0.3 . . . . . . A 30 VAL CG2 . 34481 1 237 . 1 . 1 30 30 VAL N N 15 119.735 0.3 . . . . . . A 30 VAL N . 34481 1 238 . 1 . 1 31 31 GLU H H 1 8.204 0.020 . . . . . . A 31 GLU H . 34481 1 239 . 1 . 1 31 31 GLU HA H 1 3.720 0.020 . . . . . . A 31 GLU HA . 34481 1 240 . 1 . 1 31 31 GLU HG2 H 1 2.081 0.020 . . . . . . A 31 GLU HG2 . 34481 1 241 . 1 . 1 31 31 GLU HG3 H 1 2.081 0.020 . . . . . . A 31 GLU HG3 . 34481 1 242 . 1 . 1 31 31 GLU C C 13 175.545 0.3 . . . . . . A 31 GLU C . 34481 1 243 . 1 . 1 31 31 GLU CA C 13 57.993 0.3 . . . . . . A 31 GLU CA . 34481 1 244 . 1 . 1 31 31 GLU CB C 13 26.640 0.3 . . . . . . A 31 GLU CB . 34481 1 245 . 1 . 1 31 31 GLU CG C 13 33.928 0.3 . . . . . . A 31 GLU CG . 34481 1 246 . 1 . 1 31 31 GLU N N 15 118.500 0.3 . . . . . . A 31 GLU N . 34481 1 247 . 1 . 1 32 32 GLU H H 1 7.743 0.020 . . . . . . A 32 GLU H . 34481 1 248 . 1 . 1 32 32 GLU HA H 1 4.048 0.020 . . . . . . A 32 GLU HA . 34481 1 249 . 1 . 1 32 32 GLU HB2 H 1 2.141 0.020 . . . . . . A 32 GLU HB2 . 34481 1 250 . 1 . 1 32 32 GLU HB3 H 1 2.007 0.020 . . . . . . A 32 GLU HB3 . 34481 1 251 . 1 . 1 32 32 GLU C C 13 176.045 0.3 . . . . . . A 32 GLU C . 34481 1 252 . 1 . 1 32 32 GLU CA C 13 56.406 0.3 . . . . . . A 32 GLU CA . 34481 1 253 . 1 . 1 32 32 GLU N N 15 117.819 0.3 . . . . . . A 32 GLU N . 34481 1 254 . 1 . 1 33 33 ARG H H 1 7.893 0.020 . . . . . . A 33 ARG H . 34481 1 255 . 1 . 1 33 33 ARG HA H 1 3.906 0.020 . . . . . . A 33 ARG HA . 34481 1 256 . 1 . 1 33 33 ARG HB2 H 1 1.904 0.020 . . . . . . A 33 ARG HB2 . 34481 1 257 . 1 . 1 33 33 ARG HB3 H 1 1.904 0.020 . . . . . . A 33 ARG HB3 . 34481 1 258 . 1 . 1 33 33 ARG C C 13 177.307 0.3 . . . . . . A 33 ARG C . 34481 1 259 . 1 . 1 33 33 ARG CA C 13 56.541 0.3 . . . . . . A 33 ARG CA . 34481 1 260 . 1 . 1 33 33 ARG CB C 13 26.982 0.3 . . . . . . A 33 ARG CB . 34481 1 261 . 1 . 1 33 33 ARG N N 15 118.686 0.3 . . . . . . A 33 ARG N . 34481 1 262 . 1 . 1 34 34 ILE H H 1 8.298 0.020 . . . . . . A 34 ILE H . 34481 1 263 . 1 . 1 34 34 ILE HA H 1 3.547 0.020 . . . . . . A 34 ILE HA . 34481 1 264 . 1 . 1 34 34 ILE HB H 1 2.005 0.020 . . . . . . A 34 ILE HB . 34481 1 265 . 1 . 1 34 34 ILE HG12 H 1 1.636 0.020 . . . . . . A 34 ILE HG12 . 34481 1 266 . 1 . 1 34 34 ILE HG21 H 1 0.793 0.020 . . . . . . A 34 ILE HG21 . 34481 1 267 . 1 . 1 34 34 ILE HG22 H 1 0.793 0.020 . . . . . . A 34 ILE HG22 . 34481 1 268 . 1 . 1 34 34 ILE HG23 H 1 0.793 0.020 . . . . . . A 34 ILE HG23 . 34481 1 269 . 1 . 1 34 34 ILE C C 13 174.480 0.3 . . . . . . A 34 ILE C . 34481 1 270 . 1 . 1 34 34 ILE CA C 13 62.905 0.3 . . . . . . A 34 ILE CA . 34481 1 271 . 1 . 1 34 34 ILE CB C 13 35.012 0.3 . . . . . . A 34 ILE CB . 34481 1 272 . 1 . 1 34 34 ILE CG1 C 13 25.993 0.3 . . . . . . A 34 ILE CG1 . 34481 1 273 . 1 . 1 34 34 ILE CG2 C 13 14.674 0.3 . . . . . . A 34 ILE CG2 . 34481 1 274 . 1 . 1 34 34 ILE CD1 C 13 11.517 0.3 . . . . . . A 34 ILE CD1 . 34481 1 275 . 1 . 1 34 34 ILE N N 15 120.249 0.3 . . . . . . A 34 ILE N . 34481 1 276 . 1 . 1 35 35 ARG H H 1 8.524 0.020 . . . . . . A 35 ARG H . 34481 1 277 . 1 . 1 35 35 ARG HA H 1 3.647 0.020 . . . . . . A 35 ARG HA . 34481 1 278 . 1 . 1 35 35 ARG HB2 H 1 1.762 0.020 . . . . . . A 35 ARG HB2 . 34481 1 279 . 1 . 1 35 35 ARG HB3 H 1 1.762 0.020 . . . . . . A 35 ARG HB3 . 34481 1 280 . 1 . 1 35 35 ARG HG2 H 1 1.367 0.020 . . . . . . A 35 ARG HG2 . 34481 1 281 . 1 . 1 35 35 ARG HG3 H 1 1.367 0.020 . . . . . . A 35 ARG HG3 . 34481 1 282 . 1 . 1 35 35 ARG C C 13 176.321 0.3 . . . . . . A 35 ARG C . 34481 1 283 . 1 . 1 35 35 ARG CA C 13 58.164 0.3 . . . . . . A 35 ARG CA . 34481 1 284 . 1 . 1 35 35 ARG CB C 13 27.238 0.3 . . . . . . A 35 ARG CB . 34481 1 285 . 1 . 1 35 35 ARG N N 15 120.200 0.3 . . . . . . A 35 ARG N . 34481 1 286 . 1 . 1 36 36 ARG H H 1 8.259 0.020 . . . . . . A 36 ARG H . 34481 1 287 . 1 . 1 36 36 ARG HA H 1 3.851 0.020 . . . . . . A 36 ARG HA . 34481 1 288 . 1 . 1 36 36 ARG HB2 H 1 1.789 0.020 . . . . . . A 36 ARG HB2 . 34481 1 289 . 1 . 1 36 36 ARG HB3 H 1 1.789 0.020 . . . . . . A 36 ARG HB3 . 34481 1 290 . 1 . 1 36 36 ARG HG2 H 1 1.518 0.020 . . . . . . A 36 ARG HG2 . 34481 1 291 . 1 . 1 36 36 ARG HG3 H 1 1.518 0.020 . . . . . . A 36 ARG HG3 . 34481 1 292 . 1 . 1 36 36 ARG C C 13 176.255 0.3 . . . . . . A 36 ARG C . 34481 1 293 . 1 . 1 36 36 ARG CA C 13 56.866 0.3 . . . . . . A 36 ARG CA . 34481 1 294 . 1 . 1 36 36 ARG N N 15 117.265 0.3 . . . . . . A 36 ARG N . 34481 1 295 . 1 . 1 37 37 ALA H H 1 7.752 0.020 . . . . . . A 37 ALA H . 34481 1 296 . 1 . 1 37 37 ALA HA H 1 4.105 0.020 . . . . . . A 37 ALA HA . 34481 1 297 . 1 . 1 37 37 ALA HB1 H 1 1.420 0.020 . . . . . . A 37 ALA HB1 . 34481 1 298 . 1 . 1 37 37 ALA HB2 H 1 1.420 0.020 . . . . . . A 37 ALA HB2 . 34481 1 299 . 1 . 1 37 37 ALA HB3 H 1 1.420 0.020 . . . . . . A 37 ALA HB3 . 34481 1 300 . 1 . 1 37 37 ALA C C 13 177.846 0.3 . . . . . . A 37 ALA C . 34481 1 301 . 1 . 1 37 37 ALA CA C 13 52.098 0.3 . . . . . . A 37 ALA CA . 34481 1 302 . 1 . 1 37 37 ALA CB C 13 15.534 0.3 . . . . . . A 37 ALA CB . 34481 1 303 . 1 . 1 37 37 ALA N N 15 122.037 0.3 . . . . . . A 37 ALA N . 34481 1 304 . 1 . 1 38 38 LEU H H 1 8.382 0.020 . . . . . . A 38 LEU H . 34481 1 305 . 1 . 1 38 38 LEU HA H 1 4.022 0.020 . . . . . . A 38 LEU HA . 34481 1 306 . 1 . 1 38 38 LEU HB2 H 1 1.762 0.020 . . . . . . A 38 LEU HB2 . 34481 1 307 . 1 . 1 38 38 LEU HB3 H 1 1.762 0.020 . . . . . . A 38 LEU HB3 . 34481 1 308 . 1 . 1 38 38 LEU HG H 1 1.625 0.020 . . . . . . A 38 LEU HG . 34481 1 309 . 1 . 1 38 38 LEU HD11 H 1 0.754 0.020 . . . . . . A 38 LEU HD11 . 34481 1 310 . 1 . 1 38 38 LEU HD12 H 1 0.754 0.020 . . . . . . A 38 LEU HD12 . 34481 1 311 . 1 . 1 38 38 LEU HD13 H 1 0.754 0.020 . . . . . . A 38 LEU HD13 . 34481 1 312 . 1 . 1 38 38 LEU HD21 H 1 0.754 0.020 . . . . . . A 38 LEU HD21 . 34481 1 313 . 1 . 1 38 38 LEU HD22 H 1 0.754 0.020 . . . . . . A 38 LEU HD22 . 34481 1 314 . 1 . 1 38 38 LEU HD23 H 1 0.754 0.020 . . . . . . A 38 LEU HD23 . 34481 1 315 . 1 . 1 38 38 LEU C C 13 176.531 0.3 . . . . . . A 38 LEU C . 34481 1 316 . 1 . 1 38 38 LEU CA C 13 54.696 0.3 . . . . . . A 38 LEU CA . 34481 1 317 . 1 . 1 38 38 LEU CB C 13 38.173 0.3 . . . . . . A 38 LEU CB . 34481 1 318 . 1 . 1 38 38 LEU N N 15 117.967 0.3 . . . . . . A 38 LEU N . 34481 1 319 . 1 . 1 39 39 LYS H H 1 8.066 0.020 . . . . . . A 39 LYS H . 34481 1 320 . 1 . 1 39 39 LYS HA H 1 3.865 0.020 . . . . . . A 39 LYS HA . 34481 1 321 . 1 . 1 39 39 LYS HB2 H 1 1.808 0.020 . . . . . . A 39 LYS HB2 . 34481 1 322 . 1 . 1 39 39 LYS HB3 H 1 1.808 0.020 . . . . . . A 39 LYS HB3 . 34481 1 323 . 1 . 1 39 39 LYS C C 13 176.886 0.3 . . . . . . A 39 LYS C . 34481 1 324 . 1 . 1 39 39 LYS CA C 13 56.538 0.3 . . . . . . A 39 LYS CA . 34481 1 325 . 1 . 1 39 39 LYS CB C 13 29.288 0.3 . . . . . . A 39 LYS CB . 34481 1 326 . 1 . 1 39 39 LYS N N 15 119.762 0.3 . . . . . . A 39 LYS N . 34481 1 327 . 1 . 1 40 40 LYS H H 1 7.604 0.020 . . . . . . A 40 LYS H . 34481 1 328 . 1 . 1 40 40 LYS HA H 1 4.019 0.020 . . . . . . A 40 LYS HA . 34481 1 329 . 1 . 1 40 40 LYS HB2 H 1 1.860 0.020 . . . . . . A 40 LYS HB2 . 34481 1 330 . 1 . 1 40 40 LYS HB3 H 1 1.860 0.020 . . . . . . A 40 LYS HB3 . 34481 1 331 . 1 . 1 40 40 LYS HG2 H 1 1.430 0.020 . . . . . . A 40 LYS HG2 . 34481 1 332 . 1 . 1 40 40 LYS HG3 H 1 1.430 0.020 . . . . . . A 40 LYS HG3 . 34481 1 333 . 1 . 1 40 40 LYS C C 13 175.216 0.3 . . . . . . A 40 LYS C . 34481 1 334 . 1 . 1 40 40 LYS CA C 13 55.748 0.3 . . . . . . A 40 LYS CA . 34481 1 335 . 1 . 1 40 40 LYS N N 15 118.793 0.3 . . . . . . A 40 LYS N . 34481 1 336 . 1 . 1 41 41 MET H H 1 7.516 0.020 . . . . . . A 41 MET H . 34481 1 337 . 1 . 1 41 41 MET HA H 1 4.177 0.020 . . . . . . A 41 MET HA . 34481 1 338 . 1 . 1 41 41 MET HB2 H 1 2.044 0.020 . . . . . . A 41 MET HB2 . 34481 1 339 . 1 . 1 41 41 MET HB3 H 1 2.044 0.020 . . . . . . A 41 MET HB3 . 34481 1 340 . 1 . 1 41 41 MET HG2 H 1 2.375 0.020 . . . . . . A 41 MET HG2 . 34481 1 341 . 1 . 1 41 41 MET HG3 H 1 2.375 0.020 . . . . . . A 41 MET HG3 . 34481 1 342 . 1 . 1 41 41 MET C C 13 173.954 0.3 . . . . . . A 41 MET C . 34481 1 343 . 1 . 1 41 41 MET CA C 13 53.841 0.3 . . . . . . A 41 MET CA . 34481 1 344 . 1 . 1 41 41 MET CB C 13 30.741 0.3 . . . . . . A 41 MET CB . 34481 1 345 . 1 . 1 41 41 MET N N 15 116.432 0.3 . . . . . . A 41 MET N . 34481 1 346 . 1 . 1 42 42 GLY H H 1 7.756 0.020 . . . . . . A 42 GLY H . 34481 1 347 . 1 . 1 42 42 GLY HA2 H 1 4.067 0.020 . . . . . . A 42 GLY HA2 . 34481 1 348 . 1 . 1 42 42 GLY HA3 H 1 3.670 0.020 . . . . . . A 42 GLY HA3 . 34481 1 349 . 1 . 1 42 42 GLY C C 13 170.732 0.3 . . . . . . A 42 GLY C . 34481 1 350 . 1 . 1 42 42 GLY CA C 13 42.957 0.3 . . . . . . A 42 GLY CA . 34481 1 351 . 1 . 1 42 42 GLY N N 15 107.106 0.3 . . . . . . A 42 GLY N . 34481 1 352 . 1 . 1 43 43 ASP H H 1 7.667 0.020 . . . . . . A 43 ASP H . 34481 1 353 . 1 . 1 43 43 ASP HA H 1 4.675 0.020 . . . . . . A 43 ASP HA . 34481 1 354 . 1 . 1 43 43 ASP HB2 H 1 2.576 0.020 . . . . . . A 43 ASP HB2 . 34481 1 355 . 1 . 1 43 43 ASP HB3 H 1 2.576 0.020 . . . . . . A 43 ASP HB3 . 34481 1 356 . 1 . 1 43 43 ASP C C 13 173.507 0.3 . . . . . . A 43 ASP C . 34481 1 357 . 1 . 1 43 43 ASP CA C 13 51.309 0.3 . . . . . . A 43 ASP CA . 34481 1 358 . 1 . 1 43 43 ASP CB C 13 39.796 0.3 . . . . . . A 43 ASP CB . 34481 1 359 . 1 . 1 43 43 ASP N N 15 118.977 0.3 . . . . . . A 43 ASP N . 34481 1 360 . 1 . 1 44 44 THR HB H 1 4.436 0.020 . . . . . . A 44 THR HB . 34481 1 361 . 1 . 1 44 44 THR HG21 H 1 1.080 0.020 . . . . . . A 44 THR HG21 . 34481 1 362 . 1 . 1 44 44 THR HG22 H 1 1.080 0.020 . . . . . . A 44 THR HG22 . 34481 1 363 . 1 . 1 44 44 THR HG23 H 1 1.080 0.020 . . . . . . A 44 THR HG23 . 34481 1 364 . 1 . 1 44 44 THR C C 13 173.612 0.3 . . . . . . A 44 THR C . 34481 1 365 . 1 . 1 44 44 THR CA C 13 59.267 0.3 . . . . . . A 44 THR CA . 34481 1 366 . 1 . 1 44 44 THR CB C 13 66.017 0.3 . . . . . . A 44 THR CB . 34481 1 367 . 1 . 1 44 44 THR CG2 C 13 18.427 0.3 . . . . . . A 44 THR CG2 . 34481 1 368 . 1 . 1 45 45 SER H H 1 8.634 0.020 . . . . . . A 45 SER H . 34481 1 369 . 1 . 1 45 45 SER CA C 13 59.004 0.3 . . . . . . A 45 SER CA . 34481 1 370 . 1 . 1 45 45 SER CB C 13 60.129 0.3 . . . . . . A 45 SER CB . 34481 1 371 . 1 . 1 45 45 SER N N 15 119.989 0.3 . . . . . . A 45 SER N . 34481 1 372 . 1 . 1 46 46 CYS H H 1 8.839 0.020 . . . . . . A 46 CYS H . 34481 1 373 . 1 . 1 46 46 CYS HA H 1 4.741 0.020 . . . . . . A 46 CYS HA . 34481 1 374 . 1 . 1 46 46 CYS HB2 H 1 2.929 0.020 . . . . . . A 46 CYS HB2 . 34481 1 375 . 1 . 1 46 46 CYS HB3 H 1 2.929 0.020 . . . . . . A 46 CYS HB3 . 34481 1 376 . 1 . 1 46 46 CYS C C 13 171.784 0.3 . . . . . . A 46 CYS C . 34481 1 377 . 1 . 1 46 46 CYS CA C 13 53.973 0.3 . . . . . . A 46 CYS CA . 34481 1 378 . 1 . 1 46 46 CYS CB C 13 37.746 0.3 . . . . . . A 46 CYS CB . 34481 1 379 . 1 . 1 46 46 CYS N N 15 118.269 0.3 . . . . . . A 46 CYS N . 34481 1 380 . 1 . 1 47 47 PHE H H 1 7.912 0.020 . . . . . . A 47 PHE H . 34481 1 381 . 1 . 1 47 47 PHE HB2 H 1 3.751 0.020 . . . . . . A 47 PHE HB2 . 34481 1 382 . 1 . 1 47 47 PHE HB3 H 1 3.061 0.020 . . . . . . A 47 PHE HB3 . 34481 1 383 . 1 . 1 47 47 PHE C C 13 172.652 0.3 . . . . . . A 47 PHE C . 34481 1 384 . 1 . 1 47 47 PHE CA C 13 59.924 0.3 . . . . . . A 47 PHE CA . 34481 1 385 . 1 . 1 47 47 PHE CB C 13 36.550 0.3 . . . . . . A 47 PHE CB . 34481 1 386 . 1 . 1 47 47 PHE N N 15 121.182 0.3 . . . . . . A 47 PHE N . 34481 1 387 . 1 . 1 48 48 ASP H H 1 8.507 0.020 . . . . . . A 48 ASP H . 34481 1 388 . 1 . 1 48 48 ASP HA H 1 4.013 0.020 . . . . . . A 48 ASP HA . 34481 1 389 . 1 . 1 48 48 ASP HB2 H 1 2.577 0.020 . . . . . . A 48 ASP HB2 . 34481 1 390 . 1 . 1 48 48 ASP HB3 H 1 2.577 0.020 . . . . . . A 48 ASP HB3 . 34481 1 391 . 1 . 1 48 48 ASP C C 13 176.005 0.3 . . . . . . A 48 ASP C . 34481 1 392 . 1 . 1 48 48 ASP CA C 13 55.259 0.3 . . . . . . A 48 ASP CA . 34481 1 393 . 1 . 1 48 48 ASP CB C 13 37.661 0.3 . . . . . . A 48 ASP CB . 34481 1 394 . 1 . 1 48 48 ASP N N 15 117.587 0.3 . . . . . . A 48 ASP N . 34481 1 395 . 1 . 1 49 49 GLU H H 1 8.181 0.020 . . . . . . A 49 GLU H . 34481 1 396 . 1 . 1 49 49 GLU HA H 1 3.839 0.020 . . . . . . A 49 GLU HA . 34481 1 397 . 1 . 1 49 49 GLU HB2 H 1 1.969 0.020 . . . . . . A 49 GLU HB2 . 34481 1 398 . 1 . 1 49 49 GLU HB3 H 1 1.969 0.020 . . . . . . A 49 GLU HB3 . 34481 1 399 . 1 . 1 49 49 GLU HG2 H 1 2.087 0.020 . . . . . . A 49 GLU HG2 . 34481 1 400 . 1 . 1 49 49 GLU HG3 H 1 2.087 0.020 . . . . . . A 49 GLU HG3 . 34481 1 401 . 1 . 1 49 49 GLU C C 13 176.794 0.3 . . . . . . A 49 GLU C . 34481 1 402 . 1 . 1 49 49 GLU CA C 13 56.472 0.3 . . . . . . A 49 GLU CA . 34481 1 403 . 1 . 1 49 49 GLU CB C 13 26.633 0.3 . . . . . . A 49 GLU CB . 34481 1 404 . 1 . 1 49 49 GLU CG C 13 33.201 0.3 . . . . . . A 49 GLU CG . 34481 1 405 . 1 . 1 49 49 GLU N N 15 119.770 0.3 . . . . . . A 49 GLU N . 34481 1 406 . 1 . 1 50 50 ILE H H 1 8.043 0.020 . . . . . . A 50 ILE H . 34481 1 407 . 1 . 1 50 50 ILE HA H 1 3.587 0.020 . . . . . . A 50 ILE HA . 34481 1 408 . 1 . 1 50 50 ILE HB H 1 1.703 0.020 . . . . . . A 50 ILE HB . 34481 1 409 . 1 . 1 50 50 ILE HG12 H 1 1.536 0.020 . . . . . . A 50 ILE HG12 . 34481 1 410 . 1 . 1 50 50 ILE HG21 H 1 0.701 0.020 . . . . . . A 50 ILE HG21 . 34481 1 411 . 1 . 1 50 50 ILE HG22 H 1 0.701 0.020 . . . . . . A 50 ILE HG22 . 34481 1 412 . 1 . 1 50 50 ILE HG23 H 1 0.701 0.020 . . . . . . A 50 ILE HG23 . 34481 1 413 . 1 . 1 50 50 ILE C C 13 175.545 0.3 . . . . . . A 50 ILE C . 34481 1 414 . 1 . 1 50 50 ILE CA C 13 61.569 0.3 . . . . . . A 50 ILE CA . 34481 1 415 . 1 . 1 50 50 ILE CB C 13 34.529 0.3 . . . . . . A 50 ILE CB . 34481 1 416 . 1 . 1 50 50 ILE CG1 C 13 26.595 0.3 . . . . . . A 50 ILE CG1 . 34481 1 417 . 1 . 1 50 50 ILE CG2 C 13 14.107 0.3 . . . . . . A 50 ILE CG2 . 34481 1 418 . 1 . 1 50 50 ILE CD1 C 13 11.013 0.3 . . . . . . A 50 ILE CD1 . 34481 1 419 . 1 . 1 50 50 ILE N N 15 120.493 0.3 . . . . . . A 50 ILE N . 34481 1 420 . 1 . 1 51 51 LEU H H 1 8.204 0.020 . . . . . . A 51 LEU H . 34481 1 421 . 1 . 1 51 51 LEU HA H 1 3.662 0.020 . . . . . . A 51 LEU HA . 34481 1 422 . 1 . 1 51 51 LEU HB2 H 1 1.361 0.020 . . . . . . A 51 LEU HB2 . 34481 1 423 . 1 . 1 51 51 LEU HB3 H 1 1.361 0.020 . . . . . . A 51 LEU HB3 . 34481 1 424 . 1 . 1 51 51 LEU HG H 1 1.124 0.020 . . . . . . A 51 LEU HG . 34481 1 425 . 1 . 1 51 51 LEU HD11 H 1 0.627 0.020 . . . . . . A 51 LEU HD11 . 34481 1 426 . 1 . 1 51 51 LEU HD12 H 1 0.627 0.020 . . . . . . A 51 LEU HD12 . 34481 1 427 . 1 . 1 51 51 LEU HD13 H 1 0.627 0.020 . . . . . . A 51 LEU HD13 . 34481 1 428 . 1 . 1 51 51 LEU C C 13 176.479 0.3 . . . . . . A 51 LEU C . 34481 1 429 . 1 . 1 51 51 LEU CA C 13 55.025 0.3 . . . . . . A 51 LEU CA . 34481 1 430 . 1 . 1 51 51 LEU CB C 13 38.188 0.3 . . . . . . A 51 LEU CB . 34481 1 431 . 1 . 1 51 51 LEU CG C 13 24.073 0.3 . . . . . . A 51 LEU CG . 34481 1 432 . 1 . 1 51 51 LEU CD1 C 13 21.018 0.3 . . . . . . A 51 LEU CD1 . 34481 1 433 . 1 . 1 51 51 LEU N N 15 120.791 0.3 . . . . . . A 51 LEU N . 34481 1 434 . 1 . 1 52 52 LYS H H 1 7.695 0.020 . . . . . . A 52 LYS H . 34481 1 435 . 1 . 1 52 52 LYS HA H 1 3.802 0.020 . . . . . . A 52 LYS HA . 34481 1 436 . 1 . 1 52 52 LYS HD2 H 1 1.705 0.020 . . . . . . A 52 LYS HD2 . 34481 1 437 . 1 . 1 52 52 LYS HD3 H 1 1.705 0.020 . . . . . . A 52 LYS HD3 . 34481 1 438 . 1 . 1 52 52 LYS C C 13 175.966 0.3 . . . . . . A 52 LYS C . 34481 1 439 . 1 . 1 52 52 LYS CA C 13 56.505 0.3 . . . . . . A 52 LYS CA . 34481 1 440 . 1 . 1 52 52 LYS CB C 13 29.545 0.3 . . . . . . A 52 LYS CB . 34481 1 441 . 1 . 1 52 52 LYS N N 15 117.620 0.3 . . . . . . A 52 LYS N . 34481 1 442 . 1 . 1 53 53 GLY H H 1 7.509 0.020 . . . . . . A 53 GLY H . 34481 1 443 . 1 . 1 53 53 GLY HA2 H 1 3.950 0.020 . . . . . . A 53 GLY HA2 . 34481 1 444 . 1 . 1 53 53 GLY HA3 H 1 3.690 0.020 . . . . . . A 53 GLY HA3 . 34481 1 445 . 1 . 1 53 53 GLY C C 13 172.796 0.3 . . . . . . A 53 GLY C . 34481 1 446 . 1 . 1 53 53 GLY CA C 13 43.352 0.3 . . . . . . A 53 GLY CA . 34481 1 447 . 1 . 1 53 53 GLY N N 15 104.943 0.3 . . . . . . A 53 GLY N . 34481 1 448 . 1 . 1 54 54 LEU H H 1 7.530 0.020 . . . . . . A 54 LEU H . 34481 1 449 . 1 . 1 54 54 LEU HA H 1 4.114 0.020 . . . . . . A 54 LEU HA . 34481 1 450 . 1 . 1 54 54 LEU HB2 H 1 1.650 0.020 . . . . . . A 54 LEU HB2 . 34481 1 451 . 1 . 1 54 54 LEU HB3 H 1 1.650 0.020 . . . . . . A 54 LEU HB3 . 34481 1 452 . 1 . 1 54 54 LEU HG H 1 1.420 0.020 . . . . . . A 54 LEU HG . 34481 1 453 . 1 . 1 54 54 LEU C C 13 175.282 0.3 . . . . . . A 54 LEU C . 34481 1 454 . 1 . 1 54 54 LEU CA C 13 53.480 0.3 . . . . . . A 54 LEU CA . 34481 1 455 . 1 . 1 54 54 LEU CB C 13 39.223 0.3 . . . . . . A 54 LEU CB . 34481 1 456 . 1 . 1 54 54 LEU CG C 13 23.693 0.3 . . . . . . A 54 LEU CG . 34481 1 457 . 1 . 1 54 54 LEU CD1 C 13 20.644 0.3 . . . . . . A 54 LEU CD1 . 34481 1 458 . 1 . 1 54 54 LEU N N 15 121.554 0.3 . . . . . . A 54 LEU N . 34481 1 459 . 1 . 1 55 55 LYS H H 1 7.895 0.020 . . . . . . A 55 LYS H . 34481 1 460 . 1 . 1 55 55 LYS HA H 1 3.821 0.020 . . . . . . A 55 LYS HA . 34481 1 461 . 1 . 1 55 55 LYS HD2 H 1 1.688 0.020 . . . . . . A 55 LYS HD2 . 34481 1 462 . 1 . 1 55 55 LYS HD3 H 1 1.688 0.020 . . . . . . A 55 LYS HD3 . 34481 1 463 . 1 . 1 55 55 LYS C C 13 174.690 0.3 . . . . . . A 55 LYS C . 34481 1 464 . 1 . 1 55 55 LYS CA C 13 55.518 0.3 . . . . . . A 55 LYS CA . 34481 1 465 . 1 . 1 55 55 LYS CB C 13 29.630 0.3 . . . . . . A 55 LYS CB . 34481 1 466 . 1 . 1 55 55 LYS N N 15 119.321 0.3 . . . . . . A 55 LYS N . 34481 1 467 . 1 . 1 56 56 GLU H H 1 7.866 0.020 . . . . . . A 56 GLU H . 34481 1 468 . 1 . 1 56 56 GLU HA H 1 4.024 0.020 . . . . . . A 56 GLU HA . 34481 1 469 . 1 . 1 56 56 GLU HB2 H 1 1.911 0.020 . . . . . . A 56 GLU HB2 . 34481 1 470 . 1 . 1 56 56 GLU HB3 H 1 1.911 0.020 . . . . . . A 56 GLU HB3 . 34481 1 471 . 1 . 1 56 56 GLU HG2 H 1 2.149 0.020 . . . . . . A 56 GLU HG2 . 34481 1 472 . 1 . 1 56 56 GLU HG3 H 1 2.149 0.020 . . . . . . A 56 GLU HG3 . 34481 1 473 . 1 . 1 56 56 GLU C C 13 174.046 0.3 . . . . . . A 56 GLU C . 34481 1 474 . 1 . 1 56 56 GLU CA C 13 54.561 0.3 . . . . . . A 56 GLU CA . 34481 1 475 . 1 . 1 56 56 GLU CB C 13 27.160 0.3 . . . . . . A 56 GLU CB . 34481 1 476 . 1 . 1 56 56 GLU CG C 13 33.175 0.3 . . . . . . A 56 GLU CG . 34481 1 477 . 1 . 1 56 56 GLU N N 15 117.488 0.3 . . . . . . A 56 GLU N . 34481 1 478 . 1 . 1 57 57 ILE H H 1 7.671 0.020 . . . . . . A 57 ILE H . 34481 1 479 . 1 . 1 57 57 ILE HA H 1 4.013 0.020 . . . . . . A 57 ILE HA . 34481 1 480 . 1 . 1 57 57 ILE HB H 1 1.789 0.020 . . . . . . A 57 ILE HB . 34481 1 481 . 1 . 1 57 57 ILE HG12 H 1 1.391 0.020 . . . . . . A 57 ILE HG12 . 34481 1 482 . 1 . 1 57 57 ILE HG13 H 1 1.092 0.020 . . . . . . A 57 ILE HG13 . 34481 1 483 . 1 . 1 57 57 ILE HG21 H 1 0.739 0.020 . . . . . . A 57 ILE HG21 . 34481 1 484 . 1 . 1 57 57 ILE HG22 H 1 0.739 0.020 . . . . . . A 57 ILE HG22 . 34481 1 485 . 1 . 1 57 57 ILE HG23 H 1 0.739 0.020 . . . . . . A 57 ILE HG23 . 34481 1 486 . 1 . 1 57 57 ILE HD11 H 1 0.685 0.020 . . . . . . A 57 ILE HD11 . 34481 1 487 . 1 . 1 57 57 ILE HD12 H 1 0.685 0.020 . . . . . . A 57 ILE HD12 . 34481 1 488 . 1 . 1 57 57 ILE HD13 H 1 0.685 0.020 . . . . . . A 57 ILE HD13 . 34481 1 489 . 1 . 1 57 57 ILE C C 13 173.362 0.3 . . . . . . A 57 ILE C . 34481 1 490 . 1 . 1 57 57 ILE CA C 13 58.748 0.3 . . . . . . A 57 ILE CA . 34481 1 491 . 1 . 1 57 57 ILE CB C 13 35.439 0.3 . . . . . . A 57 ILE CB . 34481 1 492 . 1 . 1 57 57 ILE CG1 C 13 24.502 0.3 . . . . . . A 57 ILE CG1 . 34481 1 493 . 1 . 1 57 57 ILE CG2 C 13 14.552 0.3 . . . . . . A 57 ILE CG2 . 34481 1 494 . 1 . 1 57 57 ILE CD1 C 13 10.245 0.3 . . . . . . A 57 ILE CD1 . 34481 1 495 . 1 . 1 57 57 ILE N N 15 119.624 0.3 . . . . . . A 57 ILE N . 34481 1 496 . 1 . 1 58 58 LYS H H 1 8.119 0.020 . . . . . . A 58 LYS H . 34481 1 497 . 1 . 1 58 58 LYS HA H 1 4.195 0.020 . . . . . . A 58 LYS HA . 34481 1 498 . 1 . 1 58 58 LYS HB2 H 1 1.650 0.020 . . . . . . A 58 LYS HB2 . 34481 1 499 . 1 . 1 58 58 LYS HB3 H 1 1.650 0.020 . . . . . . A 58 LYS HB3 . 34481 1 500 . 1 . 1 58 58 LYS HG2 H 1 1.239 0.020 . . . . . . A 58 LYS HG2 . 34481 1 501 . 1 . 1 58 58 LYS HG3 H 1 1.239 0.020 . . . . . . A 58 LYS HG3 . 34481 1 502 . 1 . 1 58 58 LYS C C 13 173.888 0.3 . . . . . . A 58 LYS C . 34481 1 503 . 1 . 1 58 58 LYS CA C 13 53.123 0.3 . . . . . . A 58 LYS CA . 34481 1 504 . 1 . 1 58 58 LYS CB C 13 30.057 0.3 . . . . . . A 58 LYS CB . 34481 1 505 . 1 . 1 58 58 LYS N N 15 123.329 0.3 . . . . . . A 58 LYS N . 34481 1 506 . 1 . 1 59 59 CYS C C 13 172.428 0.3 . . . . . . A 59 CYS C . 34481 1 507 . 1 . 1 59 59 CYS CA C 13 52.296 0.3 . . . . . . A 59 CYS CA . 34481 1 508 . 1 . 1 59 59 CYS CB C 13 38.686 0.3 . . . . . . A 59 CYS CB . 34481 1 509 . 1 . 1 60 60 GLY H H 1 8.363 0.020 . . . . . . A 60 GLY H . 34481 1 510 . 1 . 1 60 60 GLY HA2 H 1 3.896 0.020 . . . . . . A 60 GLY HA2 . 34481 1 511 . 1 . 1 60 60 GLY HA3 H 1 3.896 0.020 . . . . . . A 60 GLY HA3 . 34481 1 512 . 1 . 1 60 60 GLY C C 13 171.784 0.3 . . . . . . A 60 GLY C . 34481 1 513 . 1 . 1 60 60 GLY CA C 13 43.089 0.3 . . . . . . A 60 GLY CA . 34481 1 514 . 1 . 1 60 60 GLY N N 15 111.034 0.3 . . . . . . A 60 GLY N . 34481 1 515 . 1 . 1 61 61 GLY H H 1 8.186 0.020 . . . . . . A 61 GLY H . 34481 1 516 . 1 . 1 61 61 GLY HA2 H 1 3.814 0.020 . . . . . . A 61 GLY HA2 . 34481 1 517 . 1 . 1 61 61 GLY HA3 H 1 3.814 0.020 . . . . . . A 61 GLY HA3 . 34481 1 518 . 1 . 1 61 61 GLY CA C 13 42.628 0.3 . . . . . . A 61 GLY CA . 34481 1 519 . 1 . 1 61 61 GLY N N 15 108.093 0.3 . . . . . . A 61 GLY N . 34481 1 520 . 1 . 1 62 62 SER C C 13 171.731 0.3 . . . . . . A 62 SER C . 34481 1 521 . 1 . 1 62 62 SER CA C 13 55.748 0.3 . . . . . . A 62 SER CA . 34481 1 522 . 1 . 1 62 62 SER CB C 13 60.911 0.3 . . . . . . A 62 SER CB . 34481 1 523 . 1 . 1 63 63 TRP H H 1 8.054 0.020 . . . . . . A 63 TRP H . 34481 1 524 . 1 . 1 63 63 TRP HA H 1 4.574 0.020 . . . . . . A 63 TRP HA . 34481 1 525 . 1 . 1 63 63 TRP HB2 H 1 3.188 0.020 . . . . . . A 63 TRP HB2 . 34481 1 526 . 1 . 1 63 63 TRP HB3 H 1 3.100 0.020 . . . . . . A 63 TRP HB3 . 34481 1 527 . 1 . 1 63 63 TRP HE1 H 1 10.132 0.020 . . . . . . A 63 TRP HE1 . 34481 1 528 . 1 . 1 63 63 TRP C C 13 173.664 0.3 . . . . . . A 63 TRP C . 34481 1 529 . 1 . 1 63 63 TRP CA C 13 55.058 0.3 . . . . . . A 63 TRP CA . 34481 1 530 . 1 . 1 63 63 TRP CB C 13 26.640 0.3 . . . . . . A 63 TRP CB . 34481 1 531 . 1 . 1 63 63 TRP N N 15 122.584 0.3 . . . . . . A 63 TRP N . 34481 1 532 . 1 . 1 63 63 TRP NE1 N 15 129.540 0.3 . . . . . . A 63 TRP NE1 . 34481 1 533 . 1 . 1 64 64 LEU H H 1 7.834 0.020 . . . . . . A 64 LEU H . 34481 1 534 . 1 . 1 64 64 LEU HA H 1 4.047 0.020 . . . . . . A 64 LEU HA . 34481 1 535 . 1 . 1 64 64 LEU HB2 H 1 1.344 0.020 . . . . . . A 64 LEU HB2 . 34481 1 536 . 1 . 1 64 64 LEU HB3 H 1 1.344 0.020 . . . . . . A 64 LEU HB3 . 34481 1 537 . 1 . 1 64 64 LEU C C 13 174.427 0.3 . . . . . . A 64 LEU C . 34481 1 538 . 1 . 1 64 64 LEU CA C 13 52.690 0.3 . . . . . . A 64 LEU CA . 34481 1 539 . 1 . 1 64 64 LEU CB C 13 39.455 0.3 . . . . . . A 64 LEU CB . 34481 1 540 . 1 . 1 64 64 LEU N N 15 122.053 0.3 . . . . . . A 64 LEU N . 34481 1 541 . 1 . 1 65 65 GLU H H 1 7.980 0.020 . . . . . . A 65 GLU H . 34481 1 542 . 1 . 1 65 65 GLU HA H 1 4.012 0.020 . . . . . . A 65 GLU HA . 34481 1 543 . 1 . 1 65 65 GLU HB2 H 1 1.769 0.020 . . . . . . A 65 GLU HB2 . 34481 1 544 . 1 . 1 65 65 GLU HB3 H 1 1.769 0.020 . . . . . . A 65 GLU HB3 . 34481 1 545 . 1 . 1 65 65 GLU HG2 H 1 2.047 0.020 . . . . . . A 65 GLU HG2 . 34481 1 546 . 1 . 1 65 65 GLU HG3 H 1 2.047 0.020 . . . . . . A 65 GLU HG3 . 34481 1 547 . 1 . 1 65 65 GLU C C 13 173.625 0.3 . . . . . . A 65 GLU C . 34481 1 548 . 1 . 1 65 65 GLU CA C 13 54.071 0.3 . . . . . . A 65 GLU CA . 34481 1 549 . 1 . 1 65 65 GLU CB C 13 27.324 0.3 . . . . . . A 65 GLU CB . 34481 1 550 . 1 . 1 65 65 GLU CG C 13 32.915 0.3 . . . . . . A 65 GLU CG . 34481 1 551 . 1 . 1 65 65 GLU N N 15 120.212 0.3 . . . . . . A 65 GLU N . 34481 1 552 . 1 . 1 66 66 HIS H H 1 8.036 0.020 . . . . . . A 66 HIS H . 34481 1 553 . 1 . 1 66 66 HIS HB2 H 1 2.900 0.020 . . . . . . A 66 HIS HB2 . 34481 1 554 . 1 . 1 66 66 HIS HB3 H 1 2.900 0.020 . . . . . . A 66 HIS HB3 . 34481 1 555 . 1 . 1 66 66 HIS C C 13 172.349 0.3 . . . . . . A 66 HIS C . 34481 1 556 . 1 . 1 66 66 HIS CA C 13 53.480 0.3 . . . . . . A 66 HIS CA . 34481 1 557 . 1 . 1 66 66 HIS N N 15 119.009 0.3 . . . . . . A 66 HIS N . 34481 1 558 . 1 . 1 68 68 HIS H H 1 7.813 0.020 . . . . . . A 68 HIS H . 34481 1 559 . 1 . 1 68 68 HIS HA H 1 3.772 0.020 . . . . . . A 68 HIS HA . 34481 1 560 . 1 . 1 68 68 HIS HB2 H 1 2.019 0.020 . . . . . . A 68 HIS HB2 . 34481 1 561 . 1 . 1 68 68 HIS HB3 H 1 2.019 0.020 . . . . . . A 68 HIS HB3 . 34481 1 562 . 1 . 1 68 68 HIS C C 13 174.125 0.3 . . . . . . A 68 HIS C . 34481 1 563 . 1 . 1 68 68 HIS CA C 13 61.601 0.3 . . . . . . A 68 HIS CA . 34481 1 564 . 1 . 1 68 68 HIS CB C 13 29.203 0.3 . . . . . . A 68 HIS CB . 34481 1 565 . 1 . 1 68 68 HIS N N 15 120.020 0.3 . . . . . . A 68 HIS N . 34481 1 566 . 1 . 1 69 69 HIS H H 1 8.295 0.020 . . . . . . A 69 HIS H . 34481 1 567 . 1 . 1 69 69 HIS HA H 1 4.577 0.020 . . . . . . A 69 HIS HA . 34481 1 568 . 1 . 1 69 69 HIS HB2 H 1 2.725 0.020 . . . . . . A 69 HIS HB2 . 34481 1 569 . 1 . 1 69 69 HIS HB3 H 1 2.725 0.020 . . . . . . A 69 HIS HB3 . 34481 1 570 . 1 . 1 69 69 HIS C C 13 173.401 0.3 . . . . . . A 69 HIS C . 34481 1 571 . 1 . 1 69 69 HIS CA C 13 51.276 0.3 . . . . . . A 69 HIS CA . 34481 1 572 . 1 . 1 69 69 HIS CB C 13 35.781 0.3 . . . . . . A 69 HIS CB . 34481 1 573 . 1 . 1 69 69 HIS N N 15 118.877 0.3 . . . . . . A 69 HIS N . 34481 1 574 . 1 . 1 71 71 HIS H H 1 7.985 0.020 . . . . . . A 71 HIS H . 34481 1 575 . 1 . 1 71 71 HIS HA H 1 4.301 0.020 . . . . . . A 71 HIS HA . 34481 1 576 . 1 . 1 71 71 HIS HB2 H 1 3.058 0.020 . . . . . . A 71 HIS HB2 . 34481 1 577 . 1 . 1 71 71 HIS HB3 H 1 2.934 0.020 . . . . . . A 71 HIS HB3 . 34481 1 578 . 1 . 1 71 71 HIS C C 13 176.588 0.3 . . . . . . A 71 HIS C . 34481 1 579 . 1 . 1 71 71 HIS CA C 13 54.657 0.3 . . . . . . A 71 HIS CA . 34481 1 580 . 1 . 1 71 71 HIS CB C 13 28.434 0.3 . . . . . . A 71 HIS CB . 34481 1 581 . 1 . 1 71 71 HIS N N 15 125.368 0.3 . . . . . . A 71 HIS N . 34481 1 stop_ save_