data_52650 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52650 _Entry.Title ; Backbone assignment for yeast Sla1 SH3 domains 1 and 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-22 _Entry.Accession_date 2024-10-22 _Entry.Last_release_date 2024-10-22 _Entry.Original_release_date 2024-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mike Williamson . P. . 0000-0001-5572-1903 52650 2 Michelle Rowe . L. . . 52650 3 Kathryn Ayscough . R. . . 52650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 387 52650 '15N chemical shifts' 123 52650 '1H chemical shifts' 123 52650 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 . . 2024-10-28 . original BMRB . 52650 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52650 _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 ; Initiation and Regulation of Actin Nucleation by Competitive Binding of SH3 domains and Actin at Proline-rich regions on Yeast Las17/WASp ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 Lewis Hancock . P. . . 52650 1 2 John Palmer . . . . 52650 1 3 Ellen Allwood . G. . . 52650 1 4 Iwona 'Smaczynska-de Rooij' . I. . . 52650 1 5 Michelle Rowe . L. . . 52650 1 6 Mike Williamson . P. . . 52650 1 7 Kathryn Ayscough . R. . . 52650 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Actin, nucleation, polymerisation, filaments, WASP, SH3, polyproline' 52650 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52650 _Assembly.ID 1 _Assembly.Name 'Sla1 SH3#12' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15108 _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 Sla1 1 $entity_1 . . yes native no no . . . 52650 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes SGD YBL007C . . . . . . 52650 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52650 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSLGIYRAVYAYEPQTP EELAIQEDDLLYLLQKSDID DWWTVKKRVIGSDSEEPVGL VPSTYIEEAPVLKKVRAIYD YEQVQNADEELTFHENDVFD VFDDKDADWLLVKSTVSNEF GFIPGNYVEPEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues 5-131 from GenBank CAA84826.1, with GPLGS as a cloning artifact at the start.' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 132 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GenBank CAA84826.1 . 'Saccharomyces cerevisiae SLA1' . . . . . . . . . . . . . . 52650 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Regulates the nucleation of actin filaments by Las17' 52650 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 52650 1 2 . PRO . 52650 1 3 . LEU . 52650 1 4 . GLY . 52650 1 5 . SER . 52650 1 6 . LEU . 52650 1 7 . GLY . 52650 1 8 . ILE . 52650 1 9 . TYR . 52650 1 10 . ARG . 52650 1 11 . ALA . 52650 1 12 . VAL . 52650 1 13 . TYR . 52650 1 14 . ALA . 52650 1 15 . TYR . 52650 1 16 . GLU . 52650 1 17 . PRO . 52650 1 18 . GLN . 52650 1 19 . THR . 52650 1 20 . PRO . 52650 1 21 . GLU . 52650 1 22 . GLU . 52650 1 23 . LEU . 52650 1 24 . ALA . 52650 1 25 . ILE . 52650 1 26 . GLN . 52650 1 27 . GLU . 52650 1 28 . ASP . 52650 1 29 . ASP . 52650 1 30 . LEU . 52650 1 31 . LEU . 52650 1 32 . TYR . 52650 1 33 . LEU . 52650 1 34 . LEU . 52650 1 35 . GLN . 52650 1 36 . LYS . 52650 1 37 . SER . 52650 1 38 . ASP . 52650 1 39 . ILE . 52650 1 40 . ASP . 52650 1 41 . ASP . 52650 1 42 . TRP . 52650 1 43 . TRP . 52650 1 44 . THR . 52650 1 45 . VAL . 52650 1 46 . LYS . 52650 1 47 . LYS . 52650 1 48 . ARG . 52650 1 49 . VAL . 52650 1 50 . ILE . 52650 1 51 . GLY . 52650 1 52 . SER . 52650 1 53 . ASP . 52650 1 54 . SER . 52650 1 55 . GLU . 52650 1 56 . GLU . 52650 1 57 . PRO . 52650 1 58 . VAL . 52650 1 59 . GLY . 52650 1 60 . LEU . 52650 1 61 . VAL . 52650 1 62 . PRO . 52650 1 63 . SER . 52650 1 64 . THR . 52650 1 65 . TYR . 52650 1 66 . ILE . 52650 1 67 . GLU . 52650 1 68 . GLU . 52650 1 69 . ALA . 52650 1 70 . PRO . 52650 1 71 . VAL . 52650 1 72 . LEU . 52650 1 73 . LYS . 52650 1 74 . LYS . 52650 1 75 . VAL . 52650 1 76 . ARG . 52650 1 77 . ALA . 52650 1 78 . ILE . 52650 1 79 . TYR . 52650 1 80 . ASP . 52650 1 81 . TYR . 52650 1 82 . GLU . 52650 1 83 . GLN . 52650 1 84 . VAL . 52650 1 85 . GLN . 52650 1 86 . ASN . 52650 1 87 . ALA . 52650 1 88 . ASP . 52650 1 89 . GLU . 52650 1 90 . GLU . 52650 1 91 . LEU . 52650 1 92 . THR . 52650 1 93 . PHE . 52650 1 94 . HIS . 52650 1 95 . GLU . 52650 1 96 . ASN . 52650 1 97 . ASP . 52650 1 98 . VAL . 52650 1 99 . PHE . 52650 1 100 . ASP . 52650 1 101 . VAL . 52650 1 102 . PHE . 52650 1 103 . ASP . 52650 1 104 . ASP . 52650 1 105 . LYS . 52650 1 106 . ASP . 52650 1 107 . ALA . 52650 1 108 . ASP . 52650 1 109 . TRP . 52650 1 110 . LEU . 52650 1 111 . LEU . 52650 1 112 . VAL . 52650 1 113 . LYS . 52650 1 114 . SER . 52650 1 115 . THR . 52650 1 116 . VAL . 52650 1 117 . SER . 52650 1 118 . ASN . 52650 1 119 . GLU . 52650 1 120 . PHE . 52650 1 121 . GLY . 52650 1 122 . PHE . 52650 1 123 . ILE . 52650 1 124 . PRO . 52650 1 125 . GLY . 52650 1 126 . ASN . 52650 1 127 . TYR . 52650 1 128 . VAL . 52650 1 129 . GLU . 52650 1 130 . PRO . 52650 1 131 . GLU . 52650 1 132 . ASN . 52650 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 . GLY 1 1 52650 1 . PRO 2 2 52650 1 . LEU 3 3 52650 1 . GLY 4 4 52650 1 . SER 5 5 52650 1 . LEU 6 6 52650 1 . GLY 7 7 52650 1 . ILE 8 8 52650 1 . TYR 9 9 52650 1 . ARG 10 10 52650 1 . ALA 11 11 52650 1 . VAL 12 12 52650 1 . TYR 13 13 52650 1 . ALA 14 14 52650 1 . TYR 15 15 52650 1 . GLU 16 16 52650 1 . PRO 17 17 52650 1 . GLN 18 18 52650 1 . THR 19 19 52650 1 . PRO 20 20 52650 1 . GLU 21 21 52650 1 . GLU 22 22 52650 1 . LEU 23 23 52650 1 . ALA 24 24 52650 1 . ILE 25 25 52650 1 . GLN 26 26 52650 1 . GLU 27 27 52650 1 . ASP 28 28 52650 1 . ASP 29 29 52650 1 . LEU 30 30 52650 1 . LEU 31 31 52650 1 . TYR 32 32 52650 1 . LEU 33 33 52650 1 . LEU 34 34 52650 1 . GLN 35 35 52650 1 . LYS 36 36 52650 1 . SER 37 37 52650 1 . ASP 38 38 52650 1 . ILE 39 39 52650 1 . ASP 40 40 52650 1 . ASP 41 41 52650 1 . TRP 42 42 52650 1 . TRP 43 43 52650 1 . THR 44 44 52650 1 . VAL 45 45 52650 1 . LYS 46 46 52650 1 . LYS 47 47 52650 1 . ARG 48 48 52650 1 . VAL 49 49 52650 1 . ILE 50 50 52650 1 . GLY 51 51 52650 1 . SER 52 52 52650 1 . ASP 53 53 52650 1 . SER 54 54 52650 1 . GLU 55 55 52650 1 . GLU 56 56 52650 1 . PRO 57 57 52650 1 . VAL 58 58 52650 1 . GLY 59 59 52650 1 . LEU 60 60 52650 1 . VAL 61 61 52650 1 . PRO 62 62 52650 1 . SER 63 63 52650 1 . THR 64 64 52650 1 . TYR 65 65 52650 1 . ILE 66 66 52650 1 . GLU 67 67 52650 1 . GLU 68 68 52650 1 . ALA 69 69 52650 1 . PRO 70 70 52650 1 . VAL 71 71 52650 1 . LEU 72 72 52650 1 . LYS 73 73 52650 1 . LYS 74 74 52650 1 . VAL 75 75 52650 1 . ARG 76 76 52650 1 . ALA 77 77 52650 1 . ILE 78 78 52650 1 . TYR 79 79 52650 1 . ASP 80 80 52650 1 . TYR 81 81 52650 1 . GLU 82 82 52650 1 . GLN 83 83 52650 1 . VAL 84 84 52650 1 . GLN 85 85 52650 1 . ASN 86 86 52650 1 . ALA 87 87 52650 1 . ASP 88 88 52650 1 . GLU 89 89 52650 1 . GLU 90 90 52650 1 . LEU 91 91 52650 1 . THR 92 92 52650 1 . PHE 93 93 52650 1 . HIS 94 94 52650 1 . GLU 95 95 52650 1 . ASN 96 96 52650 1 . ASP 97 97 52650 1 . VAL 98 98 52650 1 . PHE 99 99 52650 1 . ASP 100 100 52650 1 . VAL 101 101 52650 1 . PHE 102 102 52650 1 . ASP 103 103 52650 1 . ASP 104 104 52650 1 . LYS 105 105 52650 1 . ASP 106 106 52650 1 . ALA 107 107 52650 1 . ASP 108 108 52650 1 . TRP 109 109 52650 1 . LEU 110 110 52650 1 . LEU 111 111 52650 1 . VAL 112 112 52650 1 . LYS 113 113 52650 1 . SER 114 114 52650 1 . THR 115 115 52650 1 . VAL 116 116 52650 1 . SER 117 117 52650 1 . ASN 118 118 52650 1 . GLU 119 119 52650 1 . PHE 120 120 52650 1 . GLY 121 121 52650 1 . PHE 122 122 52650 1 . ILE 123 123 52650 1 . PRO 124 124 52650 1 . GLY 125 125 52650 1 . ASN 126 126 52650 1 . TYR 127 127 52650 1 . VAL 128 128 52650 1 . GLU 129 129 52650 1 . PRO 130 130 52650 1 . GLU 131 131 52650 1 . ASN 132 132 52650 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52650 _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 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 52650 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52650 _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' . . . Escherichia coli BL21(DE3) . . plasmid . . pGEX6P1 . . . 52650 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52650 _Sample.ID 1 _Sample.Name Sla1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Sla1 '[U-15N; U-13C]' . . 1 $entity_1 . . 300 . . uM . . . . 52650 1 2 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 52650 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 52650 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52650 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52650 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sla1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 52650 1 pressure 1 . atm 52650 1 temperature 298 . K 52650 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52650 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52650 1 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 52650 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Avance-I _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52650 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 3 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 4 '3D HNCO' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 5 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 6 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 1 7 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52650 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 52650 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 internal indirect 0.25144953 . . . . . 52650 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52650 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 52650 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 52650 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Sla1 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 2 '3D HNCA' . . . 52650 1 3 '3D HN(CO)CA' . . . 52650 1 4 '3D HNCO' . . . 52650 1 5 '3D HN(CA)CO' . . . 52650 1 6 '3D CBCACONH' . . . 52650 1 7 '3D CBCA(CO)NH' . . . 52650 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52650 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 2 2 PRO C C 13 176.27 0.050 . 1 . . . . . 2 PRO C . 52650 1 2 . 1 . 1 2 2 PRO CA C 13 62.68 0.050 . 1 . . . . . 2 PRO CA . 52650 1 3 . 1 . 1 2 2 PRO CB C 13 31.43 0.050 . 1 . . . . . 2 PRO CB . 52650 1 4 . 1 . 1 3 3 LEU H H 1 8.278 0.005 . 1 . . . . . 3 LEU H . 52650 1 5 . 1 . 1 3 3 LEU C C 13 178.89 0.050 . 1 . . . . . 3 LEU C . 52650 1 6 . 1 . 1 3 3 LEU CA C 13 58.11 0.050 . 1 . . . . . 3 LEU CA . 52650 1 7 . 1 . 1 3 3 LEU CB C 13 41.47 0.050 . 1 . . . . . 3 LEU CB . 52650 1 8 . 1 . 1 3 3 LEU N N 15 126.14 0.050 . 1 . . . . . 3 LEU N . 52650 1 9 . 1 . 1 4 4 GLY H H 1 9.377 0.005 . 1 . . . . . 4 GLY H . 52650 1 10 . 1 . 1 4 4 GLY C C 13 174.62 0.050 . 1 . . . . . 4 GLY C . 52650 1 11 . 1 . 1 4 4 GLY CA C 13 45.22 0.050 . 1 . . . . . 4 GLY CA . 52650 1 12 . 1 . 1 4 4 GLY N N 15 114.93 0.050 . 1 . . . . . 4 GLY N . 52650 1 13 . 1 . 1 5 5 SER H H 1 8.205 0.005 . 1 . . . . . 5 SER H . 52650 1 14 . 1 . 1 5 5 SER C C 13 173.99 0.050 . 1 . . . . . 5 SER C . 52650 1 15 . 1 . 1 5 5 SER CA C 13 58.86 0.050 . 1 . . . . . 5 SER CA . 52650 1 16 . 1 . 1 5 5 SER CB C 13 64.69 0.050 . 1 . . . . . 5 SER CB . 52650 1 17 . 1 . 1 5 5 SER N N 15 115.79 0.050 . 1 . . . . . 5 SER N . 52650 1 18 . 1 . 1 6 6 LEU H H 1 9.164 0.005 . 1 . . . . . 6 LEU H . 52650 1 19 . 1 . 1 6 6 LEU C C 13 177.67 0.050 . 1 . . . . . 6 LEU C . 52650 1 20 . 1 . 1 6 6 LEU CA C 13 54.89 0.050 . 1 . . . . . 6 LEU CA . 52650 1 21 . 1 . 1 6 6 LEU CB C 13 42.31 0.050 . 1 . . . . . 6 LEU CB . 52650 1 22 . 1 . 1 6 6 LEU N N 15 117.17 0.050 . 1 . . . . . 6 LEU N . 52650 1 23 . 1 . 1 7 7 GLY H H 1 7.281 0.005 . 1 . . . . . 7 GLY H . 52650 1 24 . 1 . 1 7 7 GLY C C 13 170.35 0.050 . 1 . . . . . 7 GLY C . 52650 1 25 . 1 . 1 7 7 GLY CA C 13 44.38 0.050 . 1 . . . . . 7 GLY CA . 52650 1 26 . 1 . 1 7 7 GLY N N 15 104.99 0.050 . 1 . . . . . 7 GLY N . 52650 1 27 . 1 . 1 8 8 ILE H H 1 7.680 0.005 . 1 . . . . . 8 ILE H . 52650 1 28 . 1 . 1 8 8 ILE C C 13 174.74 0.050 . 1 . . . . . 8 ILE C . 52650 1 29 . 1 . 1 8 8 ILE CA C 13 59.37 0.050 . 1 . . . . . 8 ILE CA . 52650 1 30 . 1 . 1 8 8 ILE CB C 13 37.05 0.050 . 1 . . . . . 8 ILE CB . 52650 1 31 . 1 . 1 8 8 ILE N N 15 119.07 0.050 . 1 . . . . . 8 ILE N . 52650 1 32 . 1 . 1 9 9 TYR H H 1 9.784 0.005 . 1 . . . . . 9 TYR H . 52650 1 33 . 1 . 1 9 9 TYR C C 13 173.16 0.050 . 1 . . . . . 9 TYR C . 52650 1 34 . 1 . 1 9 9 TYR CA C 13 56.76 0.050 . 1 . . . . . 9 TYR CA . 52650 1 35 . 1 . 1 9 9 TYR CB C 13 43.20 0.050 . 1 . . . . . 9 TYR CB . 52650 1 36 . 1 . 1 9 9 TYR N N 15 129.14 0.050 . 1 . . . . . 9 TYR N . 52650 1 37 . 1 . 1 10 10 ARG H H 1 9.787 0.005 . 1 . . . . . 10 ARG H . 52650 1 38 . 1 . 1 10 10 ARG C C 13 175.83 0.050 . 1 . . . . . 10 ARG C . 52650 1 39 . 1 . 1 10 10 ARG CA C 13 53.11 0.050 . 1 . . . . . 10 ARG CA . 52650 1 40 . 1 . 1 10 10 ARG CB C 13 35.04 0.050 . 1 . . . . . 10 ARG CB . 52650 1 41 . 1 . 1 10 10 ARG N N 15 119.14 0.050 . 1 . . . . . 10 ARG N . 52650 1 42 . 1 . 1 11 11 ALA H H 1 8.842 0.005 . 1 . . . . . 11 ALA H . 52650 1 43 . 1 . 1 11 11 ALA C C 13 176.85 0.050 . 1 . . . . . 11 ALA C . 52650 1 44 . 1 . 1 11 11 ALA CA C 13 52.47 0.050 . 1 . . . . . 11 ALA CA . 52650 1 45 . 1 . 1 11 11 ALA CB C 13 20.00 0.050 . 1 . . . . . 11 ALA CB . 52650 1 46 . 1 . 1 11 11 ALA N N 15 126.18 0.050 . 1 . . . . . 11 ALA N . 52650 1 47 . 1 . 1 12 12 VAL H H 1 9.164 0.005 . 1 . . . . . 12 VAL H . 52650 1 48 . 1 . 1 12 12 VAL C C 13 174.98 0.050 . 1 . . . . . 12 VAL C . 52650 1 49 . 1 . 1 12 12 VAL CA C 13 63.44 0.050 . 1 . . . . . 12 VAL CA . 52650 1 50 . 1 . 1 12 12 VAL CB C 13 32.61 0.050 . 1 . . . . . 12 VAL CB . 52650 1 51 . 1 . 1 12 12 VAL N N 15 126.06 0.050 . 1 . . . . . 12 VAL N . 52650 1 52 . 1 . 1 13 13 TYR H H 1 7.248 0.005 . 1 . . . . . 13 TYR H . 52650 1 53 . 1 . 1 13 13 TYR C C 13 173.39 0.050 . 1 . . . . . 13 TYR C . 52650 1 54 . 1 . 1 13 13 TYR CA C 13 54.43 0.050 . 1 . . . . . 13 TYR CA . 52650 1 55 . 1 . 1 13 13 TYR CB C 13 42.08 0.050 . 1 . . . . . 13 TYR CB . 52650 1 56 . 1 . 1 13 13 TYR N N 15 115.24 0.050 . 1 . . . . . 13 TYR N . 52650 1 57 . 1 . 1 14 14 ALA H H 1 8.238 0.005 . 1 . . . . . 14 ALA H . 52650 1 58 . 1 . 1 14 14 ALA C C 13 177.29 0.050 . 1 . . . . . 14 ALA C . 52650 1 59 . 1 . 1 14 14 ALA CA C 13 51.45 0.050 . 1 . . . . . 14 ALA CA . 52650 1 60 . 1 . 1 14 14 ALA CB C 13 19.56 0.050 . 1 . . . . . 14 ALA CB . 52650 1 61 . 1 . 1 14 14 ALA N N 15 119.59 0.050 . 1 . . . . . 14 ALA N . 52650 1 62 . 1 . 1 15 15 TYR H H 1 8.630 0.005 . 1 . . . . . 15 TYR H . 52650 1 63 . 1 . 1 15 15 TYR C C 13 174.06 0.050 . 1 . . . . . 15 TYR C . 52650 1 64 . 1 . 1 15 15 TYR CA C 13 58.50 0.050 . 1 . . . . . 15 TYR CA . 52650 1 65 . 1 . 1 15 15 TYR CB C 13 41.81 0.050 . 1 . . . . . 15 TYR CB . 52650 1 66 . 1 . 1 15 15 TYR N N 15 119.77 0.050 . 1 . . . . . 15 TYR N . 52650 1 67 . 1 . 1 16 16 GLU H H 1 7.324 0.005 . 1 . . . . . 16 GLU H . 52650 1 68 . 1 . 1 16 16 GLU C C 13 172.84 0.050 . 1 . . . . . 16 GLU C . 52650 1 69 . 1 . 1 16 16 GLU CA C 13 51.35 0.050 . 1 . . . . . 16 GLU CA . 52650 1 70 . 1 . 1 16 16 GLU CB C 13 30.45 0.050 . 1 . . . . . 16 GLU CB . 52650 1 71 . 1 . 1 16 16 GLU N N 15 128.78 0.050 . 1 . . . . . 16 GLU N . 52650 1 72 . 1 . 1 17 17 PRO C C 13 177.86 0.050 . 1 . . . . . 17 PRO C . 52650 1 73 . 1 . 1 17 17 PRO CA C 13 62.47 0.050 . 1 . . . . . 17 PRO CA . 52650 1 74 . 1 . 1 17 17 PRO CB C 13 34.12 0.050 . 1 . . . . . 17 PRO CB . 52650 1 75 . 1 . 1 18 18 GLN H H 1 9.394 0.005 . 1 . . . . . 18 GLN H . 52650 1 76 . 1 . 1 18 18 GLN C C 13 175.92 0.050 . 1 . . . . . 18 GLN C . 52650 1 77 . 1 . 1 18 18 GLN CA C 13 54.97 0.050 . 1 . . . . . 18 GLN CA . 52650 1 78 . 1 . 1 18 18 GLN CB C 13 30.58 0.050 . 1 . . . . . 18 GLN CB . 52650 1 79 . 1 . 1 18 18 GLN N N 15 119.89 0.050 . 1 . . . . . 18 GLN N . 52650 1 80 . 1 . 1 19 19 THR H H 1 7.287 0.005 . 1 . . . . . 19 THR H . 52650 1 81 . 1 . 1 19 19 THR C C 13 174.08 0.050 . 1 . . . . . 19 THR C . 52650 1 82 . 1 . 1 19 19 THR CA C 13 58.59 0.050 . 1 . . . . . 19 THR CA . 52650 1 83 . 1 . 1 19 19 THR CB C 13 69.71 0.050 . 1 . . . . . 19 THR CB . 52650 1 84 . 1 . 1 19 19 THR N N 15 109.29 0.050 . 1 . . . . . 19 THR N . 52650 1 85 . 1 . 1 20 20 PRO C C 13 176.85 0.050 . 1 . . . . . 20 PRO C . 52650 1 86 . 1 . 1 20 20 PRO CA C 13 64.18 0.050 . 1 . . . . . 20 PRO CA . 52650 1 87 . 1 . 1 20 20 PRO CB C 13 32.00 0.050 . 1 . . . . . 20 PRO CB . 52650 1 88 . 1 . 1 21 21 GLU H H 1 7.801 0.005 . 1 . . . . . 21 GLU H . 52650 1 89 . 1 . 1 21 21 GLU C C 13 177.32 0.050 . 1 . . . . . 21 GLU C . 52650 1 90 . 1 . 1 21 21 GLU CA C 13 57.59 0.050 . 1 . . . . . 21 GLU CA . 52650 1 91 . 1 . 1 21 21 GLU CB C 13 30.15 0.050 . 1 . . . . . 21 GLU CB . 52650 1 92 . 1 . 1 21 21 GLU N N 15 114.13 0.050 . 1 . . . . . 21 GLU N . 52650 1 93 . 1 . 1 22 22 GLU H H 1 7.402 0.005 . 1 . . . . . 22 GLU H . 52650 1 94 . 1 . 1 22 22 GLU C C 13 174.41 0.050 . 1 . . . . . 22 GLU C . 52650 1 95 . 1 . 1 22 22 GLU CA C 13 54.99 0.050 . 1 . . . . . 22 GLU CA . 52650 1 96 . 1 . 1 22 22 GLU CB C 13 32.76 0.050 . 1 . . . . . 22 GLU CB . 52650 1 97 . 1 . 1 22 22 GLU N N 15 120.00 0.050 . 1 . . . . . 22 GLU N . 52650 1 98 . 1 . 1 23 23 LEU H H 1 8.542 0.005 . 1 . . . . . 23 LEU H . 52650 1 99 . 1 . 1 23 23 LEU C C 13 174.13 0.050 . 1 . . . . . 23 LEU C . 52650 1 100 . 1 . 1 23 23 LEU CA C 13 52.91 0.050 . 1 . . . . . 23 LEU CA . 52650 1 101 . 1 . 1 23 23 LEU CB C 13 45.75 0.050 . 1 . . . . . 23 LEU CB . 52650 1 102 . 1 . 1 23 23 LEU N N 15 123.34 0.050 . 1 . . . . . 23 LEU N . 52650 1 103 . 1 . 1 24 24 ALA H H 1 7.933 0.005 . 1 . . . . . 24 ALA H . 52650 1 104 . 1 . 1 24 24 ALA C C 13 177.91 0.050 . 1 . . . . . 24 ALA C . 52650 1 105 . 1 . 1 24 24 ALA CA C 13 51.51 0.050 . 1 . . . . . 24 ALA CA . 52650 1 106 . 1 . 1 24 24 ALA CB C 13 18.82 0.050 . 1 . . . . . 24 ALA CB . 52650 1 107 . 1 . 1 24 24 ALA N N 15 123.08 0.050 . 1 . . . . . 24 ALA N . 52650 1 108 . 1 . 1 25 25 ILE H H 1 8.124 0.005 . 1 . . . . . 25 ILE H . 52650 1 109 . 1 . 1 25 25 ILE C C 13 174.46 0.050 . 1 . . . . . 25 ILE C . 52650 1 110 . 1 . 1 25 25 ILE CA C 13 59.61 0.050 . 1 . . . . . 25 ILE CA . 52650 1 111 . 1 . 1 25 25 ILE CB C 13 42.03 0.050 . 1 . . . . . 25 ILE CB . 52650 1 112 . 1 . 1 25 25 ILE N N 15 115.01 0.050 . 1 . . . . . 25 ILE N . 52650 1 113 . 1 . 1 26 26 GLN H H 1 9.168 0.005 . 1 . . . . . 26 GLN H . 52650 1 114 . 1 . 1 26 26 GLN C C 13 174.32 0.050 . 1 . . . . . 26 GLN C . 52650 1 115 . 1 . 1 26 26 GLN CA C 13 53.12 0.050 . 1 . . . . . 26 GLN CA . 52650 1 116 . 1 . 1 26 26 GLN CB C 13 31.76 0.050 . 1 . . . . . 26 GLN CB . 52650 1 117 . 1 . 1 26 26 GLN N N 15 122.77 0.050 . 1 . . . . . 26 GLN N . 52650 1 118 . 1 . 1 27 27 GLU H H 1 8.752 0.005 . 1 . . . . . 27 GLU H . 52650 1 119 . 1 . 1 27 27 GLU C C 13 177.13 0.050 . 1 . . . . . 27 GLU C . 52650 1 120 . 1 . 1 27 27 GLU CA C 13 58.63 0.050 . 1 . . . . . 27 GLU CA . 52650 1 121 . 1 . 1 27 27 GLU CB C 13 29.20 0.050 . 1 . . . . . 27 GLU CB . 52650 1 122 . 1 . 1 27 27 GLU N N 15 120.47 0.050 . 1 . . . . . 27 GLU N . 52650 1 123 . 1 . 1 28 28 ASP H H 1 9.079 0.005 . 1 . . . . . 28 ASP H . 52650 1 124 . 1 . 1 28 28 ASP C C 13 176.28 0.050 . 1 . . . . . 28 ASP C . 52650 1 125 . 1 . 1 28 28 ASP CA C 13 57.37 0.050 . 1 . . . . . 28 ASP CA . 52650 1 126 . 1 . 1 28 28 ASP CB C 13 39.92 0.050 . 1 . . . . . 28 ASP CB . 52650 1 127 . 1 . 1 28 28 ASP N N 15 121.62 0.050 . 1 . . . . . 28 ASP N . 52650 1 128 . 1 . 1 29 29 ASP H H 1 8.297 0.005 . 1 . . . . . 29 ASP H . 52650 1 129 . 1 . 1 29 29 ASP C C 13 175.46 0.050 . 1 . . . . . 29 ASP C . 52650 1 130 . 1 . 1 29 29 ASP CA C 13 56.48 0.050 . 1 . . . . . 29 ASP CA . 52650 1 131 . 1 . 1 29 29 ASP CB C 13 41.48 0.050 . 1 . . . . . 29 ASP CB . 52650 1 132 . 1 . 1 29 29 ASP N N 15 121.62 0.050 . 1 . . . . . 29 ASP N . 52650 1 133 . 1 . 1 30 30 LEU H H 1 8.530 0.005 . 1 . . . . . 30 LEU H . 52650 1 134 . 1 . 1 30 30 LEU C C 13 175.96 0.050 . 1 . . . . . 30 LEU C . 52650 1 135 . 1 . 1 30 30 LEU CA C 13 53.95 0.050 . 1 . . . . . 30 LEU CA . 52650 1 136 . 1 . 1 30 30 LEU CB C 13 43.84 0.050 . 1 . . . . . 30 LEU CB . 52650 1 137 . 1 . 1 30 30 LEU N N 15 121.48 0.050 . 1 . . . . . 30 LEU N . 52650 1 138 . 1 . 1 31 31 LEU H H 1 9.063 0.005 . 1 . . . . . 31 LEU H . 52650 1 139 . 1 . 1 31 31 LEU C C 13 175.18 0.050 . 1 . . . . . 31 LEU C . 52650 1 140 . 1 . 1 31 31 LEU CA C 13 52.26 0.050 . 1 . . . . . 31 LEU CA . 52650 1 141 . 1 . 1 31 31 LEU CB C 13 45.71 0.050 . 1 . . . . . 31 LEU CB . 52650 1 142 . 1 . 1 31 31 LEU N N 15 120.99 0.050 . 1 . . . . . 31 LEU N . 52650 1 143 . 1 . 1 32 32 TYR H H 1 9.558 0.005 . 1 . . . . . 32 TYR H . 52650 1 144 . 1 . 1 32 32 TYR C C 13 176.55 0.050 . 1 . . . . . 32 TYR C . 52650 1 145 . 1 . 1 32 32 TYR CA C 13 52.89 0.050 . 1 . . . . . 32 TYR CA . 52650 1 146 . 1 . 1 32 32 TYR CB C 13 37.39 0.050 . 1 . . . . . 32 TYR CB . 52650 1 147 . 1 . 1 32 32 TYR N N 15 122.01 0.050 . 1 . . . . . 32 TYR N . 52650 1 148 . 1 . 1 33 33 LEU H H 1 8.617 0.005 . 1 . . . . . 33 LEU H . 52650 1 149 . 1 . 1 33 33 LEU C C 13 174.46 0.050 . 1 . . . . . 33 LEU C . 52650 1 150 . 1 . 1 33 33 LEU CA C 13 56.03 0.050 . 1 . . . . . 33 LEU CA . 52650 1 151 . 1 . 1 33 33 LEU CB C 13 42.75 0.050 . 1 . . . . . 33 LEU CB . 52650 1 152 . 1 . 1 33 33 LEU N N 15 125.17 0.050 . 1 . . . . . 33 LEU N . 52650 1 153 . 1 . 1 34 34 LEU H H 1 9.064 0.005 . 1 . . . . . 34 LEU H . 52650 1 154 . 1 . 1 34 34 LEU C C 13 177.23 0.050 . 1 . . . . . 34 LEU C . 52650 1 155 . 1 . 1 34 34 LEU CA C 13 55.47 0.050 . 1 . . . . . 34 LEU CA . 52650 1 156 . 1 . 1 34 34 LEU CB C 13 42.41 0.050 . 1 . . . . . 34 LEU CB . 52650 1 157 . 1 . 1 34 34 LEU N N 15 127.19 0.050 . 1 . . . . . 34 LEU N . 52650 1 158 . 1 . 1 35 35 GLN H H 1 7.658 0.005 . 1 . . . . . 35 GLN H . 52650 1 159 . 1 . 1 35 35 GLN C C 13 173.60 0.050 . 1 . . . . . 35 GLN C . 52650 1 160 . 1 . 1 35 35 GLN CA C 13 56.35 0.050 . 1 . . . . . 35 GLN CA . 52650 1 161 . 1 . 1 35 35 GLN CB C 13 32.32 0.050 . 1 . . . . . 35 GLN CB . 52650 1 162 . 1 . 1 35 35 GLN N N 15 115.24 0.050 . 1 . . . . . 35 GLN N . 52650 1 163 . 1 . 1 36 36 LYS H H 1 8.411 0.005 . 1 . . . . . 36 LYS H . 52650 1 164 . 1 . 1 36 36 LYS C C 13 174.69 0.050 . 1 . . . . . 36 LYS C . 52650 1 165 . 1 . 1 36 36 LYS CA C 13 54.76 0.050 . 1 . . . . . 36 LYS CA . 52650 1 166 . 1 . 1 36 36 LYS CB C 13 33.19 0.050 . 1 . . . . . 36 LYS CB . 52650 1 167 . 1 . 1 36 36 LYS N N 15 122.89 0.050 . 1 . . . . . 36 LYS N . 52650 1 168 . 1 . 1 37 37 SER H H 1 6.844 0.005 . 1 . . . . . 37 SER H . 52650 1 169 . 1 . 1 37 37 SER C C 13 174.87 0.050 . 1 . . . . . 37 SER C . 52650 1 170 . 1 . 1 37 37 SER CA C 13 56.96 0.050 . 1 . . . . . 37 SER CA . 52650 1 171 . 1 . 1 37 37 SER CB C 13 64.78 0.050 . 1 . . . . . 37 SER CB . 52650 1 172 . 1 . 1 37 37 SER N N 15 113.36 0.050 . 1 . . . . . 37 SER N . 52650 1 173 . 1 . 1 38 38 ASP H H 1 9.059 0.005 . 1 . . . . . 38 ASP H . 52650 1 174 . 1 . 1 38 38 ASP C C 13 176.64 0.050 . 1 . . . . . 38 ASP C . 52650 1 175 . 1 . 1 38 38 ASP CA C 13 54.93 0.050 . 1 . . . . . 38 ASP CA . 52650 1 176 . 1 . 1 38 38 ASP CB C 13 41.42 0.050 . 1 . . . . . 38 ASP CB . 52650 1 177 . 1 . 1 38 38 ASP N N 15 124.14 0.050 . 1 . . . . . 38 ASP N . 52650 1 178 . 1 . 1 39 39 ILE H H 1 8.107 0.005 . 1 . . . . . 39 ILE H . 52650 1 179 . 1 . 1 39 39 ILE C C 13 175.10 0.050 . 1 . . . . . 39 ILE C . 52650 1 180 . 1 . 1 39 39 ILE CA C 13 61.40 0.050 . 1 . . . . . 39 ILE CA . 52650 1 181 . 1 . 1 39 39 ILE CB C 13 40.09 0.050 . 1 . . . . . 39 ILE CB . 52650 1 182 . 1 . 1 39 39 ILE N N 15 114.50 0.050 . 1 . . . . . 39 ILE N . 52650 1 183 . 1 . 1 40 40 ASP H H 1 8.039 0.005 . 1 . . . . . 40 ASP H . 52650 1 184 . 1 . 1 40 40 ASP C C 13 175.12 0.050 . 1 . . . . . 40 ASP C . 52650 1 185 . 1 . 1 40 40 ASP CA C 13 53.96 0.050 . 1 . . . . . 40 ASP CA . 52650 1 186 . 1 . 1 40 40 ASP CB C 13 41.40 0.050 . 1 . . . . . 40 ASP CB . 52650 1 187 . 1 . 1 40 40 ASP N N 15 121.82 0.050 . 1 . . . . . 40 ASP N . 52650 1 188 . 1 . 1 41 41 ASP H H 1 8.163 0.005 . 1 . . . . . 41 ASP H . 52650 1 189 . 1 . 1 41 41 ASP C C 13 175.37 0.050 . 1 . . . . . 41 ASP C . 52650 1 190 . 1 . 1 41 41 ASP CA C 13 54.01 0.050 . 1 . . . . . 41 ASP CA . 52650 1 191 . 1 . 1 41 41 ASP CB C 13 40.86 0.050 . 1 . . . . . 41 ASP CB . 52650 1 192 . 1 . 1 41 41 ASP N N 15 116.20 0.050 . 1 . . . . . 41 ASP N . 52650 1 193 . 1 . 1 42 42 TRP H H 1 7.976 0.005 . 1 . . . . . 42 TRP H . 52650 1 194 . 1 . 1 42 42 TRP C C 13 175.61 0.050 . 1 . . . . . 42 TRP C . 52650 1 195 . 1 . 1 42 42 TRP CA C 13 56.59 0.050 . 1 . . . . . 42 TRP CA . 52650 1 196 . 1 . 1 42 42 TRP CB C 13 29.83 0.050 . 1 . . . . . 42 TRP CB . 52650 1 197 . 1 . 1 42 42 TRP N N 15 120.14 0.050 . 1 . . . . . 42 TRP N . 52650 1 198 . 1 . 1 43 43 TRP H H 1 9.129 0.005 . 1 . . . . . 43 TRP H . 52650 1 199 . 1 . 1 43 43 TRP C C 13 174.94 0.050 . 1 . . . . . 43 TRP C . 52650 1 200 . 1 . 1 43 43 TRP CA C 13 53.98 0.050 . 1 . . . . . 43 TRP CA . 52650 1 201 . 1 . 1 43 43 TRP CB C 13 31.21 0.050 . 1 . . . . . 43 TRP CB . 52650 1 202 . 1 . 1 43 43 TRP N N 15 127.67 0.050 . 1 . . . . . 43 TRP N . 52650 1 203 . 1 . 1 44 44 THR H H 1 8.883 0.005 . 1 . . . . . 44 THR H . 52650 1 204 . 1 . 1 44 44 THR C C 13 174.61 0.050 . 1 . . . . . 44 THR C . 52650 1 205 . 1 . 1 44 44 THR CA C 13 63.39 0.050 . 1 . . . . . 44 THR CA . 52650 1 206 . 1 . 1 44 44 THR CB C 13 68.78 0.050 . 1 . . . . . 44 THR CB . 52650 1 207 . 1 . 1 44 44 THR N N 15 118.03 0.050 . 1 . . . . . 44 THR N . 52650 1 208 . 1 . 1 45 45 VAL H H 1 9.245 0.005 . 1 . . . . . 45 VAL H . 52650 1 209 . 1 . 1 45 45 VAL C C 13 172.01 0.050 . 1 . . . . . 45 VAL C . 52650 1 210 . 1 . 1 45 45 VAL CA C 13 58.24 0.050 . 1 . . . . . 45 VAL CA . 52650 1 211 . 1 . 1 45 45 VAL CB C 13 35.88 0.050 . 1 . . . . . 45 VAL CB . 52650 1 212 . 1 . 1 45 45 VAL N N 15 120.35 0.050 . 1 . . . . . 45 VAL N . 52650 1 213 . 1 . 1 46 46 LYS H H 1 8.843 0.005 . 1 . . . . . 46 LYS H . 52650 1 214 . 1 . 1 46 46 LYS C C 13 175.03 0.050 . 1 . . . . . 46 LYS C . 52650 1 215 . 1 . 1 46 46 LYS CA C 13 53.19 0.050 . 1 . . . . . 46 LYS CA . 52650 1 216 . 1 . 1 46 46 LYS CB C 13 36.63 0.050 . 1 . . . . . 46 LYS CB . 52650 1 217 . 1 . 1 46 46 LYS N N 15 120.44 0.050 . 1 . . . . . 46 LYS N . 52650 1 218 . 1 . 1 47 47 LYS H H 1 8.489 0.005 . 1 . . . . . 47 LYS H . 52650 1 219 . 1 . 1 47 47 LYS C C 13 173.48 0.050 . 1 . . . . . 47 LYS C . 52650 1 220 . 1 . 1 47 47 LYS CA C 13 55.97 0.050 . 1 . . . . . 47 LYS CA . 52650 1 221 . 1 . 1 47 47 LYS CB C 13 34.85 0.050 . 1 . . . . . 47 LYS CB . 52650 1 222 . 1 . 1 47 47 LYS N N 15 127.21 0.050 . 1 . . . . . 47 LYS N . 52650 1 223 . 1 . 1 48 48 ARG H H 1 7.669 0.005 . 1 . . . . . 48 ARG H . 52650 1 224 . 1 . 1 48 48 ARG C C 13 176.78 0.050 . 1 . . . . . 48 ARG C . 52650 1 225 . 1 . 1 48 48 ARG CA C 13 56.49 0.050 . 1 . . . . . 48 ARG CA . 52650 1 226 . 1 . 1 48 48 ARG CB C 13 30.01 0.050 . 1 . . . . . 48 ARG CB . 52650 1 227 . 1 . 1 48 48 ARG N N 15 124.55 0.050 . 1 . . . . . 48 ARG N . 52650 1 228 . 1 . 1 49 49 VAL H H 1 9.409 0.005 . 1 . . . . . 49 VAL H . 52650 1 229 . 1 . 1 49 49 VAL C C 13 175.43 0.050 . 1 . . . . . 49 VAL C . 52650 1 230 . 1 . 1 49 49 VAL CA C 13 61.73 0.050 . 1 . . . . . 49 VAL CA . 52650 1 231 . 1 . 1 49 49 VAL CB C 13 34.08 0.050 . 1 . . . . . 49 VAL CB . 52650 1 232 . 1 . 1 49 49 VAL N N 15 129.71 0.050 . 1 . . . . . 49 VAL N . 52650 1 233 . 1 . 1 50 50 ILE H H 1 8.650 0.005 . 1 . . . . . 50 ILE H . 52650 1 234 . 1 . 1 50 50 ILE C C 13 177.13 0.050 . 1 . . . . . 50 ILE C . 52650 1 235 . 1 . 1 50 50 ILE CA C 13 62.19 0.050 . 1 . . . . . 50 ILE CA . 52650 1 236 . 1 . 1 50 50 ILE CB C 13 38.38 0.050 . 1 . . . . . 50 ILE CB . 52650 1 237 . 1 . 1 50 50 ILE N N 15 126.92 0.050 . 1 . . . . . 50 ILE N . 52650 1 238 . 1 . 1 51 51 GLY H H 1 8.818 0.005 . 1 . . . . . 51 GLY H . 52650 1 239 . 1 . 1 51 51 GLY C C 13 174.37 0.050 . 1 . . . . . 51 GLY C . 52650 1 240 . 1 . 1 51 51 GLY CA C 13 45.23 0.050 . 1 . . . . . 51 GLY CA . 52650 1 241 . 1 . 1 51 51 GLY N N 15 115.42 0.050 . 1 . . . . . 51 GLY N . 52650 1 242 . 1 . 1 52 52 SER H H 1 8.143 0.005 . 1 . . . . . 52 SER H . 52650 1 243 . 1 . 1 52 52 SER C C 13 174.67 0.050 . 1 . . . . . 52 SER C . 52650 1 244 . 1 . 1 52 52 SER CA C 13 58.46 0.050 . 1 . . . . . 52 SER CA . 52650 1 245 . 1 . 1 52 52 SER CB C 13 63.83 0.050 . 1 . . . . . 52 SER CB . 52650 1 246 . 1 . 1 52 52 SER N N 15 114.91 0.050 . 1 . . . . . 52 SER N . 52650 1 247 . 1 . 1 53 53 ASP H H 1 8.572 0.005 . 1 . . . . . 53 ASP H . 52650 1 248 . 1 . 1 53 53 ASP C C 13 176.04 0.050 . 1 . . . . . 53 ASP C . 52650 1 249 . 1 . 1 53 53 ASP CA C 13 54.48 0.050 . 1 . . . . . 53 ASP CA . 52650 1 250 . 1 . 1 53 53 ASP CB C 13 40.77 0.050 . 1 . . . . . 53 ASP CB . 52650 1 251 . 1 . 1 53 53 ASP N N 15 122.21 0.050 . 1 . . . . . 53 ASP N . 52650 1 252 . 1 . 1 54 54 SER H H 1 7.856 0.005 . 1 . . . . . 54 SER H . 52650 1 253 . 1 . 1 54 54 SER C C 13 173.69 0.050 . 1 . . . . . 54 SER C . 52650 1 254 . 1 . 1 54 54 SER CA C 13 58.25 0.050 . 1 . . . . . 54 SER CA . 52650 1 255 . 1 . 1 54 54 SER CB C 13 64.53 0.050 . 1 . . . . . 54 SER CB . 52650 1 256 . 1 . 1 54 54 SER N N 15 114.44 0.050 . 1 . . . . . 54 SER N . 52650 1 257 . 1 . 1 55 55 GLU H H 1 8.454 0.005 . 1 . . . . . 55 GLU H . 52650 1 258 . 1 . 1 55 55 GLU C C 13 176.46 0.050 . 1 . . . . . 55 GLU C . 52650 1 259 . 1 . 1 55 55 GLU CA C 13 56.42 0.050 . 1 . . . . . 55 GLU CA . 52650 1 260 . 1 . 1 55 55 GLU CB C 13 30.28 0.050 . 1 . . . . . 55 GLU CB . 52650 1 261 . 1 . 1 55 55 GLU N N 15 122.30 0.050 . 1 . . . . . 55 GLU N . 52650 1 262 . 1 . 1 56 56 GLU H H 1 8.642 0.005 . 1 . . . . . 56 GLU H . 52650 1 263 . 1 . 1 56 56 GLU C C 13 174.41 0.050 . 1 . . . . . 56 GLU C . 52650 1 264 . 1 . 1 56 56 GLU CA C 13 54.63 0.050 . 1 . . . . . 56 GLU CA . 52650 1 265 . 1 . 1 56 56 GLU CB C 13 29.42 0.050 . 1 . . . . . 56 GLU CB . 52650 1 266 . 1 . 1 56 56 GLU N N 15 126.02 0.050 . 1 . . . . . 56 GLU N . 52650 1 267 . 1 . 1 57 57 PRO C C 13 174.57 0.050 . 1 . . . . . 57 PRO C . 52650 1 268 . 1 . 1 57 57 PRO CA C 13 62.82 0.050 . 1 . . . . . 57 PRO CA . 52650 1 269 . 1 . 1 57 57 PRO CB C 13 32.59 0.050 . 1 . . . . . 57 PRO CB . 52650 1 270 . 1 . 1 58 58 VAL H H 1 8.027 0.005 . 1 . . . . . 58 VAL H . 52650 1 271 . 1 . 1 58 58 VAL C C 13 176.75 0.050 . 1 . . . . . 58 VAL C . 52650 1 272 . 1 . 1 58 58 VAL CA C 13 59.91 0.050 . 1 . . . . . 58 VAL CA . 52650 1 273 . 1 . 1 58 58 VAL CB C 13 35.54 0.050 . 1 . . . . . 58 VAL CB . 52650 1 274 . 1 . 1 58 58 VAL N N 15 118.69 0.050 . 1 . . . . . 58 VAL N . 52650 1 275 . 1 . 1 59 59 GLY H H 1 8.902 0.005 . 1 . . . . . 59 GLY H . 52650 1 276 . 1 . 1 59 59 GLY C C 13 170.40 0.050 . 1 . . . . . 59 GLY C . 52650 1 277 . 1 . 1 59 59 GLY CA C 13 45.51 0.050 . 1 . . . . . 59 GLY CA . 52650 1 278 . 1 . 1 59 59 GLY N N 15 112.20 0.050 . 1 . . . . . 59 GLY N . 52650 1 279 . 1 . 1 60 60 LEU H H 1 8.436 0.005 . 1 . . . . . 60 LEU H . 52650 1 280 . 1 . 1 60 60 LEU C C 13 177.81 0.050 . 1 . . . . . 60 LEU C . 52650 1 281 . 1 . 1 60 60 LEU CA C 13 54.53 0.050 . 1 . . . . . 60 LEU CA . 52650 1 282 . 1 . 1 60 60 LEU CB C 13 45.24 0.050 . 1 . . . . . 60 LEU CB . 52650 1 283 . 1 . 1 60 60 LEU N N 15 118.72 0.050 . 1 . . . . . 60 LEU N . 52650 1 284 . 1 . 1 61 61 VAL H H 1 9.144 0.005 . 1 . . . . . 61 VAL H . 52650 1 285 . 1 . 1 61 61 VAL C C 13 171.94 0.050 . 1 . . . . . 61 VAL C . 52650 1 286 . 1 . 1 61 61 VAL CA C 13 57.56 0.050 . 1 . . . . . 61 VAL CA . 52650 1 287 . 1 . 1 61 61 VAL CB C 13 34.04 0.050 . 1 . . . . . 61 VAL CB . 52650 1 288 . 1 . 1 61 61 VAL N N 15 112.57 0.050 . 1 . . . . . 61 VAL N . 52650 1 289 . 1 . 1 62 62 PRO C C 13 179.98 0.050 . 1 . . . . . 62 PRO C . 52650 1 290 . 1 . 1 62 62 PRO CA C 13 60.98 0.050 . 1 . . . . . 62 PRO CA . 52650 1 291 . 1 . 1 62 62 PRO CB C 13 30.25 0.050 . 1 . . . . . 62 PRO CB . 52650 1 292 . 1 . 1 63 63 SER H H 1 8.490 0.005 . 1 . . . . . 63 SER H . 52650 1 293 . 1 . 1 63 63 SER C C 13 176.22 0.050 . 1 . . . . . 63 SER C . 52650 1 294 . 1 . 1 63 63 SER CA C 13 61.40 0.050 . 1 . . . . . 63 SER CA . 52650 1 295 . 1 . 1 63 63 SER CB C 13 60.43 0.050 . 1 . . . . . 63 SER CB . 52650 1 296 . 1 . 1 63 63 SER N N 15 122.01 0.050 . 1 . . . . . 63 SER N . 52650 1 297 . 1 . 1 64 64 THR H H 1 6.948 0.005 . 1 . . . . . 64 THR H . 52650 1 298 . 1 . 1 64 64 THR C C 13 175.98 0.050 . 1 . . . . . 64 THR C . 52650 1 299 . 1 . 1 64 64 THR CA C 13 62.26 0.050 . 1 . . . . . 64 THR CA . 52650 1 300 . 1 . 1 64 64 THR CB C 13 69.16 0.050 . 1 . . . . . 64 THR CB . 52650 1 301 . 1 . 1 64 64 THR N N 15 107.82 0.050 . 1 . . . . . 64 THR N . 52650 1 302 . 1 . 1 65 65 TYR H H 1 7.957 0.005 . 1 . . . . . 65 TYR H . 52650 1 303 . 1 . 1 65 65 TYR C C 13 174.73 0.050 . 1 . . . . . 65 TYR C . 52650 1 304 . 1 . 1 65 65 TYR CA C 13 58.58 0.050 . 1 . . . . . 65 TYR CA . 52650 1 305 . 1 . 1 65 65 TYR CB C 13 37.69 0.050 . 1 . . . . . 65 TYR CB . 52650 1 306 . 1 . 1 65 65 TYR N N 15 121.47 0.050 . 1 . . . . . 65 TYR N . 52650 1 307 . 1 . 1 66 66 ILE H H 1 7.330 0.005 . 1 . . . . . 66 ILE H . 52650 1 308 . 1 . 1 66 66 ILE C C 13 173.42 0.050 . 1 . . . . . 66 ILE C . 52650 1 309 . 1 . 1 66 66 ILE CA C 13 58.75 0.050 . 1 . . . . . 66 ILE CA . 52650 1 310 . 1 . 1 66 66 ILE CB C 13 41.96 0.050 . 1 . . . . . 66 ILE CB . 52650 1 311 . 1 . 1 66 66 ILE N N 15 111.18 0.050 . 1 . . . . . 66 ILE N . 52650 1 312 . 1 . 1 67 67 GLU H H 1 8.972 0.005 . 1 . . . . . 67 GLU H . 52650 1 313 . 1 . 1 67 67 GLU C C 13 174.57 0.050 . 1 . . . . . 67 GLU C . 52650 1 314 . 1 . 1 67 67 GLU CA C 13 53.84 0.050 . 1 . . . . . 67 GLU CA . 52650 1 315 . 1 . 1 67 67 GLU CB C 13 33.30 0.050 . 1 . . . . . 67 GLU CB . 52650 1 316 . 1 . 1 67 67 GLU N N 15 118.25 0.050 . 1 . . . . . 67 GLU N . 52650 1 317 . 1 . 1 68 68 GLU H H 1 9.058 0.005 . 1 . . . . . 68 GLU H . 52650 1 318 . 1 . 1 68 68 GLU C C 13 176.08 0.050 . 1 . . . . . 68 GLU C . 52650 1 319 . 1 . 1 68 68 GLU CA C 13 58.29 0.050 . 1 . . . . . 68 GLU CA . 52650 1 320 . 1 . 1 68 68 GLU CB C 13 29.34 0.050 . 1 . . . . . 68 GLU CB . 52650 1 321 . 1 . 1 68 68 GLU N N 15 124.76 0.050 . 1 . . . . . 68 GLU N . 52650 1 322 . 1 . 1 69 69 ALA H H 1 8.523 0.005 . 1 . . . . . 69 ALA H . 52650 1 323 . 1 . 1 69 69 ALA C C 13 174.62 0.050 . 1 . . . . . 69 ALA C . 52650 1 324 . 1 . 1 69 69 ALA CA C 13 50.71 0.050 . 1 . . . . . 69 ALA CA . 52650 1 325 . 1 . 1 69 69 ALA CB C 13 17.71 0.050 . 1 . . . . . 69 ALA CB . 52650 1 326 . 1 . 1 69 69 ALA N N 15 128.69 0.050 . 1 . . . . . 69 ALA N . 52650 1 327 . 1 . 1 70 70 PRO C C 13 176.01 0.050 . 1 . . . . . 70 PRO C . 52650 1 328 . 1 . 1 70 70 PRO CA C 13 62.05 0.050 . 1 . . . . . 70 PRO CA . 52650 1 329 . 1 . 1 70 70 PRO CB C 13 32.03 0.050 . 1 . . . . . 70 PRO CB . 52650 1 330 . 1 . 1 71 71 VAL H H 1 8.244 0.005 . 1 . . . . . 71 VAL H . 52650 1 331 . 1 . 1 71 71 VAL C C 13 177.58 0.050 . 1 . . . . . 71 VAL C . 52650 1 332 . 1 . 1 71 71 VAL CA C 13 62.87 0.050 . 1 . . . . . 71 VAL CA . 52650 1 333 . 1 . 1 71 71 VAL CB C 13 31.52 0.050 . 1 . . . . . 71 VAL CB . 52650 1 334 . 1 . 1 71 71 VAL N N 15 120.01 0.050 . 1 . . . . . 71 VAL N . 52650 1 335 . 1 . 1 72 72 LEU H H 1 8.989 0.005 . 1 . . . . . 72 LEU H . 52650 1 336 . 1 . 1 72 72 LEU C C 13 177.49 0.050 . 1 . . . . . 72 LEU C . 52650 1 337 . 1 . 1 72 72 LEU CA C 13 56.77 0.050 . 1 . . . . . 72 LEU CA . 52650 1 338 . 1 . 1 72 72 LEU CB C 13 43.28 0.050 . 1 . . . . . 72 LEU CB . 52650 1 339 . 1 . 1 72 72 LEU N N 15 128.99 0.050 . 1 . . . . . 72 LEU N . 52650 1 340 . 1 . 1 73 73 LYS H H 1 7.388 0.005 . 1 . . . . . 73 LYS H . 52650 1 341 . 1 . 1 73 73 LYS C C 13 172.44 0.050 . 1 . . . . . 73 LYS C . 52650 1 342 . 1 . 1 73 73 LYS CA C 13 54.58 0.050 . 1 . . . . . 73 LYS CA . 52650 1 343 . 1 . 1 73 73 LYS CB C 13 32.30 0.050 . 1 . . . . . 73 LYS CB . 52650 1 344 . 1 . 1 73 73 LYS N N 15 110.87 0.050 . 1 . . . . . 73 LYS N . 52650 1 345 . 1 . 1 74 74 LYS H H 1 8.652 0.005 . 1 . . . . . 74 LYS H . 52650 1 346 . 1 . 1 74 74 LYS C C 13 177.10 0.050 . 1 . . . . . 74 LYS C . 52650 1 347 . 1 . 1 74 74 LYS CA C 13 54.88 0.050 . 1 . . . . . 74 LYS CA . 52650 1 348 . 1 . 1 74 74 LYS CB C 13 35.71 0.050 . 1 . . . . . 74 LYS CB . 52650 1 349 . 1 . 1 74 74 LYS N N 15 118.75 0.050 . 1 . . . . . 74 LYS N . 52650 1 350 . 1 . 1 75 75 VAL H H 1 8.726 0.005 . 1 . . . . . 75 VAL H . 52650 1 351 . 1 . 1 75 75 VAL C C 13 172.99 0.050 . 1 . . . . . 75 VAL C . 52650 1 352 . 1 . 1 75 75 VAL CA C 13 58.41 0.050 . 1 . . . . . 75 VAL CA . 52650 1 353 . 1 . 1 75 75 VAL CB C 13 36.14 0.050 . 1 . . . . . 75 VAL CB . 52650 1 354 . 1 . 1 75 75 VAL N N 15 112.05 0.050 . 1 . . . . . 75 VAL N . 52650 1 355 . 1 . 1 76 76 ARG H H 1 9.426 0.005 . 1 . . . . . 76 ARG H . 52650 1 356 . 1 . 1 76 76 ARG C C 13 175.59 0.050 . 1 . . . . . 76 ARG C . 52650 1 357 . 1 . 1 76 76 ARG CA C 13 53.14 0.050 . 1 . . . . . 76 ARG CA . 52650 1 358 . 1 . 1 76 76 ARG CB C 13 34.71 0.050 . 1 . . . . . 76 ARG CB . 52650 1 359 . 1 . 1 76 76 ARG N N 15 122.09 0.050 . 1 . . . . . 76 ARG N . 52650 1 360 . 1 . 1 77 77 ALA H H 1 9.307 0.005 . 1 . . . . . 77 ALA H . 52650 1 361 . 1 . 1 77 77 ALA C C 13 179.57 0.050 . 1 . . . . . 77 ALA C . 52650 1 362 . 1 . 1 77 77 ALA CA C 13 52.58 0.050 . 1 . . . . . 77 ALA CA . 52650 1 363 . 1 . 1 77 77 ALA CB C 13 21.04 0.050 . 1 . . . . . 77 ALA CB . 52650 1 364 . 1 . 1 77 77 ALA N N 15 126.63 0.050 . 1 . . . . . 77 ALA N . 52650 1 365 . 1 . 1 78 78 ILE H H 1 9.027 0.005 . 1 . . . . . 78 ILE H . 52650 1 366 . 1 . 1 78 78 ILE C C 13 174.15 0.050 . 1 . . . . . 78 ILE C . 52650 1 367 . 1 . 1 78 78 ILE CA C 13 61.63 0.050 . 1 . . . . . 78 ILE CA . 52650 1 368 . 1 . 1 78 78 ILE CB C 13 38.74 0.050 . 1 . . . . . 78 ILE CB . 52650 1 369 . 1 . 1 78 78 ILE N N 15 118.92 0.050 . 1 . . . . . 78 ILE N . 52650 1 370 . 1 . 1 79 79 TYR H H 1 7.336 0.005 . 1 . . . . . 79 TYR H . 52650 1 371 . 1 . 1 79 79 TYR C C 13 174.23 0.050 . 1 . . . . . 79 TYR C . 52650 1 372 . 1 . 1 79 79 TYR CA C 13 54.73 0.050 . 1 . . . . . 79 TYR CA . 52650 1 373 . 1 . 1 79 79 TYR CB C 13 43.06 0.050 . 1 . . . . . 79 TYR CB . 52650 1 374 . 1 . 1 79 79 TYR N N 15 115.97 0.050 . 1 . . . . . 79 TYR N . 52650 1 375 . 1 . 1 80 80 ASP H H 1 8.490 0.005 . 1 . . . . . 80 ASP H . 52650 1 376 . 1 . 1 80 80 ASP C C 13 175.55 0.050 . 1 . . . . . 80 ASP C . 52650 1 377 . 1 . 1 80 80 ASP CA C 13 54.51 0.050 . 1 . . . . . 80 ASP CA . 52650 1 378 . 1 . 1 80 80 ASP CB C 13 42.47 0.050 . 1 . . . . . 80 ASP CB . 52650 1 379 . 1 . 1 80 80 ASP N N 15 116.97 0.050 . 1 . . . . . 80 ASP N . 52650 1 380 . 1 . 1 81 81 TYR H H 1 7.974 0.005 . 1 . . . . . 81 TYR H . 52650 1 381 . 1 . 1 81 81 TYR C C 13 173.71 0.050 . 1 . . . . . 81 TYR C . 52650 1 382 . 1 . 1 81 81 TYR CA C 13 57.34 0.050 . 1 . . . . . 81 TYR CA . 52650 1 383 . 1 . 1 81 81 TYR CB C 13 39.59 0.050 . 1 . . . . . 81 TYR CB . 52650 1 384 . 1 . 1 81 81 TYR N N 15 123.06 0.050 . 1 . . . . . 81 TYR N . 52650 1 385 . 1 . 1 82 82 GLU H H 1 8.218 0.005 . 1 . . . . . 82 GLU H . 52650 1 386 . 1 . 1 82 82 GLU C C 13 175.70 0.050 . 1 . . . . . 82 GLU C . 52650 1 387 . 1 . 1 82 82 GLU CA C 13 56.49 0.050 . 1 . . . . . 82 GLU CA . 52650 1 388 . 1 . 1 82 82 GLU CB C 13 31.93 0.050 . 1 . . . . . 82 GLU CB . 52650 1 389 . 1 . 1 82 82 GLU N N 15 122.02 0.050 . 1 . . . . . 82 GLU N . 52650 1 390 . 1 . 1 83 83 GLN H H 1 7.236 0.005 . 1 . . . . . 83 GLN H . 52650 1 391 . 1 . 1 83 83 GLN C C 13 174.32 0.050 . 1 . . . . . 83 GLN C . 52650 1 392 . 1 . 1 83 83 GLN CA C 13 54.55 0.050 . 1 . . . . . 83 GLN CA . 52650 1 393 . 1 . 1 83 83 GLN CB C 13 29.45 0.050 . 1 . . . . . 83 GLN CB . 52650 1 394 . 1 . 1 83 83 GLN N N 15 119.70 0.050 . 1 . . . . . 83 GLN N . 52650 1 395 . 1 . 1 84 84 VAL H H 1 7.778 0.005 . 1 . . . . . 84 VAL H . 52650 1 396 . 1 . 1 84 84 VAL C C 13 176.43 0.050 . 1 . . . . . 84 VAL C . 52650 1 397 . 1 . 1 84 84 VAL CA C 13 60.21 0.050 . 1 . . . . . 84 VAL CA . 52650 1 398 . 1 . 1 84 84 VAL CB C 13 32.28 0.050 . 1 . . . . . 84 VAL CB . 52650 1 399 . 1 . 1 84 84 VAL N N 15 117.37 0.050 . 1 . . . . . 84 VAL N . 52650 1 400 . 1 . 1 85 85 GLN H H 1 9.037 0.005 . 1 . . . . . 85 GLN H . 52650 1 401 . 1 . 1 85 85 GLN C C 13 176.53 0.050 . 1 . . . . . 85 GLN C . 52650 1 402 . 1 . 1 85 85 GLN CA C 13 57.11 0.050 . 1 . . . . . 85 GLN CA . 52650 1 403 . 1 . 1 85 85 GLN CB C 13 29.05 0.050 . 1 . . . . . 85 GLN CB . 52650 1 404 . 1 . 1 85 85 GLN N N 15 122.09 0.050 . 1 . . . . . 85 GLN N . 52650 1 405 . 1 . 1 86 86 ASN H H 1 8.615 0.005 . 1 . . . . . 86 ASN H . 52650 1 406 . 1 . 1 86 86 ASN C C 13 175.22 0.050 . 1 . . . . . 86 ASN C . 52650 1 407 . 1 . 1 86 86 ASN CA C 13 52.31 0.050 . 1 . . . . . 86 ASN CA . 52650 1 408 . 1 . 1 86 86 ASN CB C 13 38.60 0.050 . 1 . . . . . 86 ASN CB . 52650 1 409 . 1 . 1 86 86 ASN N N 15 118.32 0.050 . 1 . . . . . 86 ASN N . 52650 1 410 . 1 . 1 87 87 ALA H H 1 8.772 0.005 . 1 . . . . . 87 ALA H . 52650 1 411 . 1 . 1 87 87 ALA C C 13 177.63 0.050 . 1 . . . . . 87 ALA C . 52650 1 412 . 1 . 1 87 87 ALA CA C 13 53.08 0.050 . 1 . . . . . 87 ALA CA . 52650 1 413 . 1 . 1 87 87 ALA CB C 13 18.67 0.050 . 1 . . . . . 87 ALA CB . 52650 1 414 . 1 . 1 87 87 ALA N N 15 126.64 0.050 . 1 . . . . . 87 ALA N . 52650 1 415 . 1 . 1 88 88 ASP H H 1 8.262 0.005 . 1 . . . . . 88 ASP H . 52650 1 416 . 1 . 1 88 88 ASP C C 13 176.50 0.050 . 1 . . . . . 88 ASP C . 52650 1 417 . 1 . 1 88 88 ASP CA C 13 55.68 0.050 . 1 . . . . . 88 ASP CA . 52650 1 418 . 1 . 1 88 88 ASP CB C 13 41.10 0.050 . 1 . . . . . 88 ASP CB . 52650 1 419 . 1 . 1 88 88 ASP N N 15 116.26 0.050 . 1 . . . . . 88 ASP N . 52650 1 420 . 1 . 1 89 89 GLU H H 1 7.524 0.005 . 1 . . . . . 89 GLU H . 52650 1 421 . 1 . 1 89 89 GLU C C 13 175.40 0.050 . 1 . . . . . 89 GLU C . 52650 1 422 . 1 . 1 89 89 GLU CA C 13 56.71 0.050 . 1 . . . . . 89 GLU CA . 52650 1 423 . 1 . 1 89 89 GLU CB C 13 32.77 0.050 . 1 . . . . . 89 GLU CB . 52650 1 424 . 1 . 1 89 89 GLU N N 15 114.79 0.050 . 1 . . . . . 89 GLU N . 52650 1 425 . 1 . 1 90 90 GLU H H 1 7.646 0.005 . 1 . . . . . 90 GLU H . 52650 1 426 . 1 . 1 90 90 GLU C C 13 176.10 0.050 . 1 . . . . . 90 GLU C . 52650 1 427 . 1 . 1 90 90 GLU CA C 13 55.77 0.050 . 1 . . . . . 90 GLU CA . 52650 1 428 . 1 . 1 90 90 GLU CB C 13 32.71 0.050 . 1 . . . . . 90 GLU CB . 52650 1 429 . 1 . 1 90 90 GLU N N 15 118.28 0.050 . 1 . . . . . 90 GLU N . 52650 1 430 . 1 . 1 91 91 LEU H H 1 7.762 0.005 . 1 . . . . . 91 LEU H . 52650 1 431 . 1 . 1 91 91 LEU C C 13 176.48 0.050 . 1 . . . . . 91 LEU C . 52650 1 432 . 1 . 1 91 91 LEU CA C 13 54.01 0.050 . 1 . . . . . 91 LEU CA . 52650 1 433 . 1 . 1 91 91 LEU CB C 13 42.94 0.050 . 1 . . . . . 91 LEU CB . 52650 1 434 . 1 . 1 91 91 LEU N N 15 119.70 0.050 . 1 . . . . . 91 LEU N . 52650 1 435 . 1 . 1 92 92 THR H H 1 7.781 0.005 . 1 . . . . . 92 THR H . 52650 1 436 . 1 . 1 92 92 THR C C 13 175.23 0.050 . 1 . . . . . 92 THR C . 52650 1 437 . 1 . 1 92 92 THR CA C 13 60.20 0.050 . 1 . . . . . 92 THR CA . 52650 1 438 . 1 . 1 92 92 THR CB C 13 71.00 0.050 . 1 . . . . . 92 THR CB . 52650 1 439 . 1 . 1 92 92 THR N N 15 108.58 0.050 . 1 . . . . . 92 THR N . 52650 1 440 . 1 . 1 93 93 PHE H H 1 8.129 0.005 . 1 . . . . . 93 PHE H . 52650 1 441 . 1 . 1 93 93 PHE C C 13 173.45 0.050 . 1 . . . . . 93 PHE C . 52650 1 442 . 1 . 1 93 93 PHE CA C 13 56.65 0.050 . 1 . . . . . 93 PHE CA . 52650 1 443 . 1 . 1 93 93 PHE CB C 13 40.49 0.050 . 1 . . . . . 93 PHE CB . 52650 1 444 . 1 . 1 93 93 PHE N N 15 114.91 0.050 . 1 . . . . . 93 PHE N . 52650 1 445 . 1 . 1 94 94 HIS H H 1 9.095 0.005 . 1 . . . . . 94 HIS H . 52650 1 446 . 1 . 1 94 94 HIS C C 13 173.51 0.050 . 1 . . . . . 94 HIS C . 52650 1 447 . 1 . 1 94 94 HIS CA C 13 54.99 0.050 . 1 . . . . . 94 HIS CA . 52650 1 448 . 1 . 1 94 94 HIS CB C 13 32.54 0.050 . 1 . . . . . 94 HIS CB . 52650 1 449 . 1 . 1 94 94 HIS N N 15 118.07 0.050 . 1 . . . . . 94 HIS N . 52650 1 450 . 1 . 1 95 95 GLU H H 1 9.314 0.005 . 1 . . . . . 95 GLU H . 52650 1 451 . 1 . 1 95 95 GLU C C 13 176.35 0.050 . 1 . . . . . 95 GLU C . 52650 1 452 . 1 . 1 95 95 GLU CA C 13 58.44 0.050 . 1 . . . . . 95 GLU CA . 52650 1 453 . 1 . 1 95 95 GLU CB C 13 29.86 0.050 . 1 . . . . . 95 GLU CB . 52650 1 454 . 1 . 1 95 95 GLU N N 15 121.78 0.050 . 1 . . . . . 95 GLU N . 52650 1 455 . 1 . 1 96 96 ASN H H 1 9.053 0.005 . 1 . . . . . 96 ASN H . 52650 1 456 . 1 . 1 96 96 ASN C C 13 174.70 0.050 . 1 . . . . . 96 ASN C . 52650 1 457 . 1 . 1 96 96 ASN CA C 13 56.67 0.050 . 1 . . . . . 96 ASN CA . 52650 1 458 . 1 . 1 96 96 ASN CB C 13 37.57 0.050 . 1 . . . . . 96 ASN CB . 52650 1 459 . 1 . 1 96 96 ASN N N 15 117.58 0.050 . 1 . . . . . 96 ASN N . 52650 1 460 . 1 . 1 97 97 ASP H H 1 8.447 0.005 . 1 . . . . . 97 ASP H . 52650 1 461 . 1 . 1 97 97 ASP C C 13 174.87 0.050 . 1 . . . . . 97 ASP C . 52650 1 462 . 1 . 1 97 97 ASP CA C 13 56.21 0.050 . 1 . . . . . 97 ASP CA . 52650 1 463 . 1 . 1 97 97 ASP CB C 13 41.10 0.050 . 1 . . . . . 97 ASP CB . 52650 1 464 . 1 . 1 97 97 ASP N N 15 123.18 0.050 . 1 . . . . . 97 ASP N . 52650 1 465 . 1 . 1 98 98 VAL H H 1 7.427 0.005 . 1 . . . . . 98 VAL H . 52650 1 466 . 1 . 1 98 98 VAL C C 13 176.03 0.050 . 1 . . . . . 98 VAL C . 52650 1 467 . 1 . 1 98 98 VAL CA C 13 61.16 0.050 . 1 . . . . . 98 VAL CA . 52650 1 468 . 1 . 1 98 98 VAL CB C 13 33.04 0.050 . 1 . . . . . 98 VAL CB . 52650 1 469 . 1 . 1 98 98 VAL N N 15 120.02 0.050 . 1 . . . . . 98 VAL N . 52650 1 470 . 1 . 1 99 99 PHE H H 1 9.421 0.005 . 1 . . . . . 99 PHE H . 52650 1 471 . 1 . 1 99 99 PHE C C 13 174.55 0.050 . 1 . . . . . 99 PHE C . 52650 1 472 . 1 . 1 99 99 PHE CA C 13 56.52 0.050 . 1 . . . . . 99 PHE CA . 52650 1 473 . 1 . 1 99 99 PHE CB C 13 41.76 0.050 . 1 . . . . . 99 PHE CB . 52650 1 474 . 1 . 1 99 99 PHE N N 15 126.15 0.050 . 1 . . . . . 99 PHE N . 52650 1 475 . 1 . 1 100 100 ASP H H 1 8.658 0.005 . 1 . . . . . 100 ASP H . 52650 1 476 . 1 . 1 100 100 ASP C C 13 175.40 0.050 . 1 . . . . . 100 ASP C . 52650 1 477 . 1 . 1 100 100 ASP CA C 13 53.72 0.050 . 1 . . . . . 100 ASP CA . 52650 1 478 . 1 . 1 100 100 ASP CB C 13 42.59 0.050 . 1 . . . . . 100 ASP CB . 52650 1 479 . 1 . 1 100 100 ASP N N 15 123.02 0.050 . 1 . . . . . 100 ASP N . 52650 1 480 . 1 . 1 101 101 VAL H H 1 8.600 0.005 . 1 . . . . . 101 VAL H . 52650 1 481 . 1 . 1 101 101 VAL C C 13 174.79 0.050 . 1 . . . . . 101 VAL C . 52650 1 482 . 1 . 1 101 101 VAL CA C 13 62.04 0.050 . 1 . . . . . 101 VAL CA . 52650 1 483 . 1 . 1 101 101 VAL CB C 13 32.65 0.050 . 1 . . . . . 101 VAL CB . 52650 1 484 . 1 . 1 101 101 VAL N N 15 121.18 0.050 . 1 . . . . . 101 VAL N . 52650 1 485 . 1 . 1 102 102 PHE H H 1 9.334 0.005 . 1 . . . . . 102 PHE H . 52650 1 486 . 1 . 1 102 102 PHE C C 13 175.33 0.050 . 1 . . . . . 102 PHE C . 52650 1 487 . 1 . 1 102 102 PHE CA C 13 59.08 0.050 . 1 . . . . . 102 PHE CA . 52650 1 488 . 1 . 1 102 102 PHE CB C 13 41.62 0.050 . 1 . . . . . 102 PHE CB . 52650 1 489 . 1 . 1 102 102 PHE N N 15 123.40 0.050 . 1 . . . . . 102 PHE N . 52650 1 490 . 1 . 1 103 103 ASP H H 1 7.498 0.005 . 1 . . . . . 103 ASP H . 52650 1 491 . 1 . 1 103 103 ASP C C 13 174.79 0.050 . 1 . . . . . 103 ASP C . 52650 1 492 . 1 . 1 103 103 ASP CA C 13 56.47 0.050 . 1 . . . . . 103 ASP CA . 52650 1 493 . 1 . 1 103 103 ASP CB C 13 44.75 0.050 . 1 . . . . . 103 ASP CB . 52650 1 494 . 1 . 1 103 103 ASP N N 15 114.51 0.050 . 1 . . . . . 103 ASP N . 52650 1 495 . 1 . 1 104 104 ASP H H 1 8.253 0.005 . 1 . . . . . 104 ASP H . 52650 1 496 . 1 . 1 104 104 ASP C C 13 176.16 0.050 . 1 . . . . . 104 ASP C . 52650 1 497 . 1 . 1 104 104 ASP CA C 13 52.36 0.050 . 1 . . . . . 104 ASP CA . 52650 1 498 . 1 . 1 104 104 ASP CB C 13 41.40 0.050 . 1 . . . . . 104 ASP CB . 52650 1 499 . 1 . 1 104 104 ASP N N 15 128.18 0.050 . 1 . . . . . 104 ASP N . 52650 1 500 . 1 . 1 105 105 LYS H H 1 8.219 0.005 . 1 . . . . . 105 LYS H . 52650 1 501 . 1 . 1 105 105 LYS C C 13 177.90 0.050 . 1 . . . . . 105 LYS C . 52650 1 502 . 1 . 1 105 105 LYS CA C 13 59.22 0.050 . 1 . . . . . 105 LYS CA . 52650 1 503 . 1 . 1 105 105 LYS CB C 13 32.25 0.050 . 1 . . . . . 105 LYS CB . 52650 1 504 . 1 . 1 105 105 LYS N N 15 120.01 0.050 . 1 . . . . . 105 LYS N . 52650 1 505 . 1 . 1 106 106 ASP H H 1 8.435 0.005 . 1 . . . . . 106 ASP H . 52650 1 506 . 1 . 1 106 106 ASP C C 13 175.61 0.050 . 1 . . . . . 106 ASP C . 52650 1 507 . 1 . 1 106 106 ASP CA C 13 52.71 0.050 . 1 . . . . . 106 ASP CA . 52650 1 508 . 1 . 1 106 106 ASP CB C 13 41.61 0.050 . 1 . . . . . 106 ASP CB . 52650 1 509 . 1 . 1 106 106 ASP N N 15 119.72 0.050 . 1 . . . . . 106 ASP N . 52650 1 510 . 1 . 1 107 107 ALA H H 1 8.275 0.005 . 1 . . . . . 107 ALA H . 52650 1 511 . 1 . 1 107 107 ALA C C 13 178.54 0.050 . 1 . . . . . 107 ALA C . 52650 1 512 . 1 . 1 107 107 ALA CA C 13 54.40 0.050 . 1 . . . . . 107 ALA CA . 52650 1 513 . 1 . 1 107 107 ALA CB C 13 18.92 0.050 . 1 . . . . . 107 ALA CB . 52650 1 514 . 1 . 1 107 107 ALA N N 15 124.70 0.050 . 1 . . . . . 107 ALA N . 52650 1 515 . 1 . 1 108 108 ASP H H 1 8.255 0.005 . 1 . . . . . 108 ASP H . 52650 1 516 . 1 . 1 108 108 ASP C C 13 177.04 0.050 . 1 . . . . . 108 ASP C . 52650 1 517 . 1 . 1 108 108 ASP CA C 13 55.71 0.050 . 1 . . . . . 108 ASP CA . 52650 1 518 . 1 . 1 108 108 ASP CB C 13 42.06 0.050 . 1 . . . . . 108 ASP CB . 52650 1 519 . 1 . 1 108 108 ASP N N 15 113.82 0.050 . 1 . . . . . 108 ASP N . 52650 1 520 . 1 . 1 109 109 TRP H H 1 7.747 0.005 . 1 . . . . . 109 TRP H . 52650 1 521 . 1 . 1 109 109 TRP C C 13 174.61 0.050 . 1 . . . . . 109 TRP C . 52650 1 522 . 1 . 1 109 109 TRP CA C 13 55.35 0.050 . 1 . . . . . 109 TRP CA . 52650 1 523 . 1 . 1 109 109 TRP CB C 13 32.06 0.050 . 1 . . . . . 109 TRP CB . 52650 1 524 . 1 . 1 109 109 TRP N N 15 122.75 0.050 . 1 . . . . . 109 TRP N . 52650 1 525 . 1 . 1 110 110 LEU H H 1 8.987 0.005 . 1 . . . . . 110 LEU H . 52650 1 526 . 1 . 1 110 110 LEU C C 13 175.72 0.050 . 1 . . . . . 110 LEU C . 52650 1 527 . 1 . 1 110 110 LEU CA C 13 54.44 0.050 . 1 . . . . . 110 LEU CA . 52650 1 528 . 1 . 1 110 110 LEU CB C 13 44.01 0.050 . 1 . . . . . 110 LEU CB . 52650 1 529 . 1 . 1 110 110 LEU N N 15 122.89 0.050 . 1 . . . . . 110 LEU N . 52650 1 530 . 1 . 1 111 111 LEU H H 1 7.933 0.005 . 1 . . . . . 111 LEU H . 52650 1 531 . 1 . 1 111 111 LEU C C 13 176.34 0.050 . 1 . . . . . 111 LEU C . 52650 1 532 . 1 . 1 111 111 LEU CA C 13 54.81 0.050 . 1 . . . . . 111 LEU CA . 52650 1 533 . 1 . 1 111 111 LEU CB C 13 43.28 0.050 . 1 . . . . . 111 LEU CB . 52650 1 534 . 1 . 1 111 111 LEU N N 15 124.45 0.050 . 1 . . . . . 111 LEU N . 52650 1 535 . 1 . 1 112 112 VAL H H 1 9.295 0.005 . 1 . . . . . 112 VAL H . 52650 1 536 . 1 . 1 112 112 VAL C C 13 174.16 0.050 . 1 . . . . . 112 VAL C . 52650 1 537 . 1 . 1 112 112 VAL CA C 13 59.22 0.050 . 1 . . . . . 112 VAL CA . 52650 1 538 . 1 . 1 112 112 VAL CB C 13 38.06 0.050 . 1 . . . . . 112 VAL CB . 52650 1 539 . 1 . 1 112 112 VAL N N 15 121.09 0.050 . 1 . . . . . 112 VAL N . 52650 1 540 . 1 . 1 113 113 LYS H H 1 8.900 0.005 . 1 . . . . . 113 LYS H . 52650 1 541 . 1 . 1 113 113 LYS C C 13 178.29 0.050 . 1 . . . . . 113 LYS C . 52650 1 542 . 1 . 1 113 113 LYS CA C 13 54.59 0.050 . 1 . . . . . 113 LYS CA . 52650 1 543 . 1 . 1 113 113 LYS CB C 13 37.74 0.050 . 1 . . . . . 113 LYS CB . 52650 1 544 . 1 . 1 113 113 LYS N N 15 116.78 0.050 . 1 . . . . . 113 LYS N . 52650 1 545 . 1 . 1 114 114 SER H H 1 8.801 0.005 . 1 . . . . . 114 SER H . 52650 1 546 . 1 . 1 114 114 SER C C 13 176.97 0.050 . 1 . . . . . 114 SER C . 52650 1 547 . 1 . 1 114 114 SER CA C 13 58.28 0.050 . 1 . . . . . 114 SER CA . 52650 1 548 . 1 . 1 114 114 SER CB C 13 63.22 0.050 . 1 . . . . . 114 SER CB . 52650 1 549 . 1 . 1 114 114 SER N N 15 119.20 0.050 . 1 . . . . . 114 SER N . 52650 1 550 . 1 . 1 115 115 THR H H 1 8.431 0.005 . 1 . . . . . 115 THR H . 52650 1 551 . 1 . 1 115 115 THR C C 13 174.45 0.050 . 1 . . . . . 115 THR C . 52650 1 552 . 1 . 1 115 115 THR CA C 13 63.95 0.050 . 1 . . . . . 115 THR CA . 52650 1 553 . 1 . 1 115 115 THR CB C 13 68.92 0.050 . 1 . . . . . 115 THR CB . 52650 1 554 . 1 . 1 115 115 THR N N 15 120.17 0.050 . 1 . . . . . 115 THR N . 52650 1 555 . 1 . 1 116 116 VAL H H 1 7.974 0.005 . 1 . . . . . 116 VAL H . 52650 1 556 . 1 . 1 116 116 VAL C C 13 176.95 0.050 . 1 . . . . . 116 VAL C . 52650 1 557 . 1 . 1 116 116 VAL CA C 13 64.04 0.050 . 1 . . . . . 116 VAL CA . 52650 1 558 . 1 . 1 116 116 VAL CB C 13 32.71 0.050 . 1 . . . . . 116 VAL CB . 52650 1 559 . 1 . 1 116 116 VAL N N 15 121.38 0.050 . 1 . . . . . 116 VAL N . 52650 1 560 . 1 . 1 117 117 SER H H 1 7.878 0.005 . 1 . . . . . 117 SER H . 52650 1 561 . 1 . 1 117 117 SER C C 13 175.38 0.050 . 1 . . . . . 117 SER C . 52650 1 562 . 1 . 1 117 117 SER CA C 13 57.56 0.050 . 1 . . . . . 117 SER CA . 52650 1 563 . 1 . 1 117 117 SER CB C 13 65.55 0.050 . 1 . . . . . 117 SER CB . 52650 1 564 . 1 . 1 117 117 SER N N 15 111.74 0.050 . 1 . . . . . 117 SER N . 52650 1 565 . 1 . 1 118 118 ASN H H 1 7.811 0.005 . 1 . . . . . 118 ASN H . 52650 1 566 . 1 . 1 118 118 ASN C C 13 173.02 0.050 . 1 . . . . . 118 ASN C . 52650 1 567 . 1 . 1 118 118 ASN CA C 13 55.07 0.050 . 1 . . . . . 118 ASN CA . 52650 1 568 . 1 . 1 118 118 ASN CB C 13 37.41 0.050 . 1 . . . . . 118 ASN CB . 52650 1 569 . 1 . 1 118 118 ASN N N 15 116.57 0.050 . 1 . . . . . 118 ASN N . 52650 1 570 . 1 . 1 119 119 GLU H H 1 7.371 0.005 . 1 . . . . . 119 GLU H . 52650 1 571 . 1 . 1 119 119 GLU C C 13 175.03 0.050 . 1 . . . . . 119 GLU C . 52650 1 572 . 1 . 1 119 119 GLU CA C 13 55.49 0.050 . 1 . . . . . 119 GLU CA . 52650 1 573 . 1 . 1 119 119 GLU CB C 13 32.31 0.050 . 1 . . . . . 119 GLU CB . 52650 1 574 . 1 . 1 119 119 GLU N N 15 116.47 0.050 . 1 . . . . . 119 GLU N . 52650 1 575 . 1 . 1 120 120 PHE H H 1 8.511 0.005 . 1 . . . . . 120 PHE H . 52650 1 576 . 1 . 1 120 120 PHE C C 13 175.72 0.050 . 1 . . . . . 120 PHE C . 52650 1 577 . 1 . 1 120 120 PHE CA C 13 56.39 0.050 . 1 . . . . . 120 PHE CA . 52650 1 578 . 1 . 1 120 120 PHE CB C 13 42.50 0.050 . 1 . . . . . 120 PHE CB . 52650 1 579 . 1 . 1 120 120 PHE N N 15 119.19 0.050 . 1 . . . . . 120 PHE N . 52650 1 580 . 1 . 1 121 121 GLY H H 1 8.687 0.005 . 1 . . . . . 121 GLY H . 52650 1 581 . 1 . 1 121 121 GLY C C 13 169.72 0.050 . 1 . . . . . 121 GLY C . 52650 1 582 . 1 . 1 121 121 GLY CA C 13 45.73 0.050 . 1 . . . . . 121 GLY CA . 52650 1 583 . 1 . 1 121 121 GLY N N 15 104.65 0.050 . 1 . . . . . 121 GLY N . 52650 1 584 . 1 . 1 122 122 PHE H H 1 8.563 0.005 . 1 . . . . . 122 PHE H . 52650 1 585 . 1 . 1 122 122 PHE C C 13 176.77 0.050 . 1 . . . . . 122 PHE C . 52650 1 586 . 1 . 1 122 122 PHE CA C 13 56.30 0.050 . 1 . . . . . 122 PHE CA . 52650 1 587 . 1 . 1 122 122 PHE CB C 13 42.21 0.050 . 1 . . . . . 122 PHE CB . 52650 1 588 . 1 . 1 122 122 PHE N N 15 117.87 0.050 . 1 . . . . . 122 PHE N . 52650 1 589 . 1 . 1 123 123 ILE H H 1 8.578 0.005 . 1 . . . . . 123 ILE H . 52650 1 590 . 1 . 1 123 123 ILE C C 13 172.25 0.050 . 1 . . . . . 123 ILE C . 52650 1 591 . 1 . 1 123 123 ILE CA C 13 57.95 0.050 . 1 . . . . . 123 ILE CA . 52650 1 592 . 1 . 1 123 123 ILE CB C 13 40.14 0.050 . 1 . . . . . 123 ILE CB . 52650 1 593 . 1 . 1 123 123 ILE N N 15 111.78 0.050 . 1 . . . . . 123 ILE N . 52650 1 594 . 1 . 1 124 124 PRO C C 13 179.43 0.050 . 1 . . . . . 124 PRO C . 52650 1 595 . 1 . 1 124 124 PRO CA C 13 61.63 0.050 . 1 . . . . . 124 PRO CA . 52650 1 596 . 1 . 1 124 124 PRO CB C 13 31.11 0.050 . 1 . . . . . 124 PRO CB . 52650 1 597 . 1 . 1 125 125 GLY H H 1 7.970 0.005 . 1 . . . . . 125 GLY H . 52650 1 598 . 1 . 1 125 125 GLY C C 13 174.93 0.050 . 1 . . . . . 125 GLY C . 52650 1 599 . 1 . 1 125 125 GLY CA C 13 46.83 0.050 . 1 . . . . . 125 GLY CA . 52650 1 600 . 1 . 1 125 125 GLY N N 15 109.80 0.050 . 1 . . . . . 125 GLY N . 52650 1 601 . 1 . 1 126 126 ASN H H 1 8.546 0.005 . 1 . . . . . 126 ASN H . 52650 1 602 . 1 . 1 126 126 ASN C C 13 175.59 0.050 . 1 . . . . . 126 ASN C . 52650 1 603 . 1 . 1 126 126 ASN CA C 13 53.32 0.050 . 1 . . . . . 126 ASN CA . 52650 1 604 . 1 . 1 126 126 ASN CB C 13 36.23 0.050 . 1 . . . . . 126 ASN CB . 52650 1 605 . 1 . 1 126 126 ASN N N 15 113.48 0.050 . 1 . . . . . 126 ASN N . 52650 1 606 . 1 . 1 127 127 TYR H H 1 7.738 0.005 . 1 . . . . . 127 TYR H . 52650 1 607 . 1 . 1 127 127 TYR C C 13 175.06 0.050 . 1 . . . . . 127 TYR C . 52650 1 608 . 1 . 1 127 127 TYR CA C 13 58.48 0.050 . 1 . . . . . 127 TYR CA . 52650 1 609 . 1 . 1 127 127 TYR CB C 13 39.23 0.050 . 1 . . . . . 127 TYR CB . 52650 1 610 . 1 . 1 127 127 TYR N N 15 118.99 0.050 . 1 . . . . . 127 TYR N . 52650 1 611 . 1 . 1 128 128 VAL H H 1 7.205 0.005 . 1 . . . . . 128 VAL H . 52650 1 612 . 1 . 1 128 128 VAL C C 13 173.76 0.050 . 1 . . . . . 128 VAL C . 52650 1 613 . 1 . 1 128 128 VAL CA C 13 58.27 0.050 . 1 . . . . . 128 VAL CA . 52650 1 614 . 1 . 1 128 128 VAL CB C 13 36.18 0.050 . 1 . . . . . 128 VAL CB . 52650 1 615 . 1 . 1 128 128 VAL N N 15 108.63 0.050 . 1 . . . . . 128 VAL N . 52650 1 616 . 1 . 1 129 129 GLU H H 1 8.802 0.005 . 1 . . . . . 129 GLU H . 52650 1 617 . 1 . 1 129 129 GLU C C 13 173.06 0.050 . 1 . . . . . 129 GLU C . 52650 1 618 . 1 . 1 129 129 GLU CA C 13 52.78 0.050 . 1 . . . . . 129 GLU CA . 52650 1 619 . 1 . 1 129 129 GLU CB C 13 31.81 0.050 . 1 . . . . . 129 GLU CB . 52650 1 620 . 1 . 1 129 129 GLU N N 15 118.62 0.050 . 1 . . . . . 129 GLU N . 52650 1 621 . 1 . 1 130 130 PRO C C 13 176.05 0.050 . 1 . . . . . 130 PRO C . 52650 1 622 . 1 . 1 130 130 PRO CA C 13 63.91 0.050 . 1 . . . . . 130 PRO CA . 52650 1 623 . 1 . 1 130 130 PRO CB C 13 32.31 0.050 . 1 . . . . . 130 PRO CB . 52650 1 624 . 1 . 1 131 131 GLU H H 1 7.994 0.005 . 1 . . . . . 131 GLU H . 52650 1 625 . 1 . 1 131 131 GLU C C 13 174.88 0.050 . 1 . . . . . 131 GLU C . 52650 1 626 . 1 . 1 131 131 GLU CA C 13 56.14 0.050 . 1 . . . . . 131 GLU CA . 52650 1 627 . 1 . 1 131 131 GLU CB C 13 30.61 0.050 . 1 . . . . . 131 GLU CB . 52650 1 628 . 1 . 1 131 131 GLU N N 15 124.16 0.050 . 1 . . . . . 131 GLU N . 52650 1 629 . 1 . 1 132 132 ASN H H 1 8.132 0.005 . 1 . . . . . 132 ASN H . 52650 1 630 . 1 . 1 132 132 ASN C C 13 179.45 0.050 . 1 . . . . . 132 ASN C . 52650 1 631 . 1 . 1 132 132 ASN CA C 13 54.72 0.050 . 1 . . . . . 132 ASN CA . 52650 1 632 . 1 . 1 132 132 ASN CB C 13 40.55 0.050 . 1 . . . . . 132 ASN CB . 52650 1 633 . 1 . 1 132 132 ASN N N 15 126.95 0.050 . 1 . . . . . 132 ASN N . 52650 1 stop_ save_