data_30614 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30614 _Entry.Title ; CS-Rosetta Model of PEA-15 Death Effector Domain in the Complex with ERK2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-03 _Entry.Accession_date 2019-06-03 _Entry.Last_release_date 2019-07-15 _Entry.Original_release_date 2019-07-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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' 30614 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 Y. Wei Y. . . . 30614 2 S. 'Crespo Flores' S. . . . 30614 3 A. Cabezas A. . . . 30614 4 S. Hassan S. . . . 30614 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APOPTOSIS . 30614 'MAP kinase' . 30614 'protein-protein interaction' . 30614 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30614 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 30614 '15N chemical shifts' 115 30614 '1H chemical shifts' 115 30614 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 . . 2019-07-19 . original BMRB . 30614 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30613 'CS-Rosetta Model of PEA-15 Death Effector Domain' 30614 PDB 6P6C . 30614 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30614 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; PEA-15 C-Terminal Tail Allosterically Modulates Death-Effector Domain Conformation and Facilitates Protein-Protein Interactions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. 'Crespo Flores' S. . . . 30614 1 2 A. Cabezas A. . . . 30614 1 3 S. Hassan S. . . . 30614 1 4 Y. Wei Y. . . . 30614 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30614 _Assembly.ID 1 _Assembly.Name 'Astrocytic phosphoprotein PEA-15' _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 . . . . . . 30614 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30614 _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 ; MAEYGTLLQDLTNNITLEDL EQLKSACKEDIPSEKSEEIT TGSAWFSFLESHNKLDKDNL SYIEHIFEISRRPDLLTMVV DYRTRVLKISEEDELDTKLT RIPSAKKYKDIIRQPSEEEI IKLAPPPKKA ; _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 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15061.084 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID '15 kDa phosphoprotein enriched in astrocytes' na 30614 1 PED na 30614 1 'Phosphoprotein enriched in diabetes' na 30614 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30614 1 2 . ALA . 30614 1 3 . GLU . 30614 1 4 . TYR . 30614 1 5 . GLY . 30614 1 6 . THR . 30614 1 7 . LEU . 30614 1 8 . LEU . 30614 1 9 . GLN . 30614 1 10 . ASP . 30614 1 11 . LEU . 30614 1 12 . THR . 30614 1 13 . ASN . 30614 1 14 . ASN . 30614 1 15 . ILE . 30614 1 16 . THR . 30614 1 17 . LEU . 30614 1 18 . GLU . 30614 1 19 . ASP . 30614 1 20 . LEU . 30614 1 21 . GLU . 30614 1 22 . GLN . 30614 1 23 . LEU . 30614 1 24 . LYS . 30614 1 25 . SER . 30614 1 26 . ALA . 30614 1 27 . CYS . 30614 1 28 . LYS . 30614 1 29 . GLU . 30614 1 30 . ASP . 30614 1 31 . ILE . 30614 1 32 . PRO . 30614 1 33 . SER . 30614 1 34 . GLU . 30614 1 35 . LYS . 30614 1 36 . SER . 30614 1 37 . GLU . 30614 1 38 . GLU . 30614 1 39 . ILE . 30614 1 40 . THR . 30614 1 41 . THR . 30614 1 42 . GLY . 30614 1 43 . SER . 30614 1 44 . ALA . 30614 1 45 . TRP . 30614 1 46 . PHE . 30614 1 47 . SER . 30614 1 48 . PHE . 30614 1 49 . LEU . 30614 1 50 . GLU . 30614 1 51 . SER . 30614 1 52 . HIS . 30614 1 53 . ASN . 30614 1 54 . LYS . 30614 1 55 . LEU . 30614 1 56 . ASP . 30614 1 57 . LYS . 30614 1 58 . ASP . 30614 1 59 . ASN . 30614 1 60 . LEU . 30614 1 61 . SER . 30614 1 62 . TYR . 30614 1 63 . ILE . 30614 1 64 . GLU . 30614 1 65 . HIS . 30614 1 66 . ILE . 30614 1 67 . PHE . 30614 1 68 . GLU . 30614 1 69 . ILE . 30614 1 70 . SER . 30614 1 71 . ARG . 30614 1 72 . ARG . 30614 1 73 . PRO . 30614 1 74 . ASP . 30614 1 75 . LEU . 30614 1 76 . LEU . 30614 1 77 . THR . 30614 1 78 . MET . 30614 1 79 . VAL . 30614 1 80 . VAL . 30614 1 81 . ASP . 30614 1 82 . TYR . 30614 1 83 . ARG . 30614 1 84 . THR . 30614 1 85 . ARG . 30614 1 86 . VAL . 30614 1 87 . LEU . 30614 1 88 . LYS . 30614 1 89 . ILE . 30614 1 90 . SER . 30614 1 91 . GLU . 30614 1 92 . GLU . 30614 1 93 . ASP . 30614 1 94 . GLU . 30614 1 95 . LEU . 30614 1 96 . ASP . 30614 1 97 . THR . 30614 1 98 . LYS . 30614 1 99 . LEU . 30614 1 100 . THR . 30614 1 101 . ARG . 30614 1 102 . ILE . 30614 1 103 . PRO . 30614 1 104 . SER . 30614 1 105 . ALA . 30614 1 106 . LYS . 30614 1 107 . LYS . 30614 1 108 . TYR . 30614 1 109 . LYS . 30614 1 110 . ASP . 30614 1 111 . ILE . 30614 1 112 . ILE . 30614 1 113 . ARG . 30614 1 114 . GLN . 30614 1 115 . PRO . 30614 1 116 . SER . 30614 1 117 . GLU . 30614 1 118 . GLU . 30614 1 119 . GLU . 30614 1 120 . ILE . 30614 1 121 . ILE . 30614 1 122 . LYS . 30614 1 123 . LEU . 30614 1 124 . ALA . 30614 1 125 . PRO . 30614 1 126 . PRO . 30614 1 127 . PRO . 30614 1 128 . LYS . 30614 1 129 . LYS . 30614 1 130 . ALA . 30614 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 30614 1 . ALA 2 2 30614 1 . GLU 3 3 30614 1 . TYR 4 4 30614 1 . GLY 5 5 30614 1 . THR 6 6 30614 1 . LEU 7 7 30614 1 . LEU 8 8 30614 1 . GLN 9 9 30614 1 . ASP 10 10 30614 1 . LEU 11 11 30614 1 . THR 12 12 30614 1 . ASN 13 13 30614 1 . ASN 14 14 30614 1 . ILE 15 15 30614 1 . THR 16 16 30614 1 . LEU 17 17 30614 1 . GLU 18 18 30614 1 . ASP 19 19 30614 1 . LEU 20 20 30614 1 . GLU 21 21 30614 1 . GLN 22 22 30614 1 . LEU 23 23 30614 1 . LYS 24 24 30614 1 . SER 25 25 30614 1 . ALA 26 26 30614 1 . CYS 27 27 30614 1 . LYS 28 28 30614 1 . GLU 29 29 30614 1 . ASP 30 30 30614 1 . ILE 31 31 30614 1 . PRO 32 32 30614 1 . SER 33 33 30614 1 . GLU 34 34 30614 1 . LYS 35 35 30614 1 . SER 36 36 30614 1 . GLU 37 37 30614 1 . GLU 38 38 30614 1 . ILE 39 39 30614 1 . THR 40 40 30614 1 . THR 41 41 30614 1 . GLY 42 42 30614 1 . SER 43 43 30614 1 . ALA 44 44 30614 1 . TRP 45 45 30614 1 . PHE 46 46 30614 1 . SER 47 47 30614 1 . PHE 48 48 30614 1 . LEU 49 49 30614 1 . GLU 50 50 30614 1 . SER 51 51 30614 1 . HIS 52 52 30614 1 . ASN 53 53 30614 1 . LYS 54 54 30614 1 . LEU 55 55 30614 1 . ASP 56 56 30614 1 . LYS 57 57 30614 1 . ASP 58 58 30614 1 . ASN 59 59 30614 1 . LEU 60 60 30614 1 . SER 61 61 30614 1 . TYR 62 62 30614 1 . ILE 63 63 30614 1 . GLU 64 64 30614 1 . HIS 65 65 30614 1 . ILE 66 66 30614 1 . PHE 67 67 30614 1 . GLU 68 68 30614 1 . ILE 69 69 30614 1 . SER 70 70 30614 1 . ARG 71 71 30614 1 . ARG 72 72 30614 1 . PRO 73 73 30614 1 . ASP 74 74 30614 1 . LEU 75 75 30614 1 . LEU 76 76 30614 1 . THR 77 77 30614 1 . MET 78 78 30614 1 . VAL 79 79 30614 1 . VAL 80 80 30614 1 . ASP 81 81 30614 1 . TYR 82 82 30614 1 . ARG 83 83 30614 1 . THR 84 84 30614 1 . ARG 85 85 30614 1 . VAL 86 86 30614 1 . LEU 87 87 30614 1 . LYS 88 88 30614 1 . ILE 89 89 30614 1 . SER 90 90 30614 1 . GLU 91 91 30614 1 . GLU 92 92 30614 1 . ASP 93 93 30614 1 . GLU 94 94 30614 1 . LEU 95 95 30614 1 . ASP 96 96 30614 1 . THR 97 97 30614 1 . LYS 98 98 30614 1 . LEU 99 99 30614 1 . THR 100 100 30614 1 . ARG 101 101 30614 1 . ILE 102 102 30614 1 . PRO 103 103 30614 1 . SER 104 104 30614 1 . ALA 105 105 30614 1 . LYS 106 106 30614 1 . LYS 107 107 30614 1 . TYR 108 108 30614 1 . LYS 109 109 30614 1 . ASP 110 110 30614 1 . ILE 111 111 30614 1 . ILE 112 112 30614 1 . ARG 113 113 30614 1 . GLN 114 114 30614 1 . PRO 115 115 30614 1 . SER 116 116 30614 1 . GLU 117 117 30614 1 . GLU 118 118 30614 1 . GLU 119 119 30614 1 . ILE 120 120 30614 1 . ILE 121 121 30614 1 . LYS 122 122 30614 1 . LEU 123 123 30614 1 . ALA 124 124 30614 1 . PRO 125 125 30614 1 . PRO 126 126 30614 1 . PRO 127 127 30614 1 . LYS 128 128 30614 1 . LYS 129 129 30614 1 . ALA 130 130 30614 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 30614 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . PEA15 . 30614 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 30614 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30614 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30614 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM sodium phosphate, 150 mM sodium chloride, 0.1 mM DTT, 50 uM sodium azide, 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 entity_1 . . . 1 $entity_1 . . . . . mM . . . . 30614 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30614 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30614 1 4 DTT 'natural abundance' . . . . . . 0.1 . . mM . . . . 30614 1 5 'sodium azide' 'natural abundance' . . . . . . 50 . . uM . . . . 30614 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 30614 _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' 150 . mM 30614 1 pH 7.0 . pH 30614 1 pressure 1 . atm 30614 1 temperature 298 . K 30614 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30614 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30614 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30614 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30614 _Software.ID 2 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30614 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30614 2 . 'structure calculation' 30614 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30614 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30614 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30614 3 . 'peak picking' 30614 3 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 30614 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 30614 _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 . 800 . . . 30614 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 30614 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30614 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30614 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30614 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 30614 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30614 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30614 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30614 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 30614 _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 '2D 1H-15N HSQC' . . . 30614 1 2 '3D CBCA(CO)NH' . . . 30614 1 3 '3D HNCACB' . . . 30614 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 ALA H H 1 8.302 . . . . . . . A 2 ALA H . 30614 1 2 . 1 1 2 2 ALA CA C 13 54.665 . . . . . . . A 2 ALA CA . 30614 1 3 . 1 1 2 2 ALA CB C 13 17.914 . . . . . . . A 2 ALA CB . 30614 1 4 . 1 1 2 2 ALA N N 15 124.359 . . . . . . . A 2 ALA N . 30614 1 5 . 1 1 3 3 GLU H H 1 8.269 . . . . . . . A 3 GLU H . 30614 1 6 . 1 1 3 3 GLU CA C 13 56.65 . . . . . . . A 3 GLU CA . 30614 1 7 . 1 1 3 3 GLU CB C 13 29.538 . . . . . . . A 3 GLU CB . 30614 1 8 . 1 1 3 3 GLU N N 15 118.479 . . . . . . . A 3 GLU N . 30614 1 9 . 1 1 4 4 TYR H H 1 8.438 . . . . . . . A 4 TYR H . 30614 1 10 . 1 1 4 4 TYR CA C 13 60.202 . . . . . . . A 4 TYR CA . 30614 1 11 . 1 1 4 4 TYR CB C 13 37.806 . . . . . . . A 4 TYR CB . 30614 1 12 . 1 1 4 4 TYR N N 15 123.653 . . . . . . . A 4 TYR N . 30614 1 13 . 1 1 5 5 GLY H H 1 8.288 . . . . . . . A 5 GLY H . 30614 1 14 . 1 1 5 5 GLY CA C 13 46.877 . . . . . . . A 5 GLY CA . 30614 1 15 . 1 1 5 5 GLY N N 15 105.918 . . . . . . . A 5 GLY N . 30614 1 16 . 1 1 6 6 THR H H 1 7.9 . . . . . . . A 6 THR H . 30614 1 17 . 1 1 6 6 THR CA C 13 66.045 . . . . . . . A 6 THR CA . 30614 1 18 . 1 1 6 6 THR CB C 13 68.034 . . . . . . . A 6 THR CB . 30614 1 19 . 1 1 6 6 THR N N 15 119.482 . . . . . . . A 6 THR N . 30614 1 20 . 1 1 7 7 LEU H H 1 7.572 . . . . . . . A 7 LEU H . 30614 1 21 . 1 1 7 7 LEU CA C 13 58.143 . . . . . . . A 7 LEU CA . 30614 1 22 . 1 1 7 7 LEU CB C 13 38.904 . . . . . . . A 7 LEU CB . 30614 1 23 . 1 1 7 7 LEU N N 15 123.208 . . . . . . . A 7 LEU N . 30614 1 24 . 1 1 8 8 LEU H H 1 7.706 . . . . . . . A 8 LEU H . 30614 1 25 . 1 1 8 8 LEU CA C 13 58.052 . . . . . . . A 8 LEU CA . 30614 1 26 . 1 1 8 8 LEU CB C 13 39.207 . . . . . . . A 8 LEU CB . 30614 1 27 . 1 1 8 8 LEU N N 15 114.982 . . . . . . . A 8 LEU N . 30614 1 28 . 1 1 9 9 GLN H H 1 7.692 . . . . . . . A 9 GLN H . 30614 1 29 . 1 1 9 9 GLN CA C 13 58.406 . . . . . . . A 9 GLN CA . 30614 1 30 . 1 1 9 9 GLN CB C 13 28.226 . . . . . . . A 9 GLN CB . 30614 1 31 . 1 1 9 9 GLN N N 15 120.438 . . . . . . . A 9 GLN N . 30614 1 32 . 1 1 10 10 ASP H H 1 8.636 . . . . . . . A 10 ASP H . 30614 1 33 . 1 1 10 10 ASP CA C 13 57.422 . . . . . . . A 10 ASP CA . 30614 1 34 . 1 1 10 10 ASP CB C 13 39.465 . . . . . . . A 10 ASP CB . 30614 1 35 . 1 1 10 10 ASP N N 15 122.272 . . . . . . . A 10 ASP N . 30614 1 36 . 1 1 11 11 LEU H H 1 8.824 . . . . . . . A 11 LEU H . 30614 1 37 . 1 1 11 11 LEU CA C 13 58.269 . . . . . . . A 11 LEU CA . 30614 1 38 . 1 1 11 11 LEU CB C 13 42.432 . . . . . . . A 11 LEU CB . 30614 1 39 . 1 1 11 11 LEU N N 15 119.153 . . . . . . . A 11 LEU N . 30614 1 40 . 1 1 12 12 THR H H 1 8.325 . . . . . . . A 12 THR H . 30614 1 41 . 1 1 12 12 THR CA C 13 67.438 . . . . . . . A 12 THR CA . 30614 1 42 . 1 1 12 12 THR CB C 13 68.422 . . . . . . . A 12 THR CB . 30614 1 43 . 1 1 12 12 THR N N 15 113.457 . . . . . . . A 12 THR N . 30614 1 44 . 1 1 13 13 ASN H H 1 8.183 . . . . . . . A 13 ASN H . 30614 1 45 . 1 1 13 13 ASN CA C 13 54.505 . . . . . . . A 13 ASN CA . 30614 1 46 . 1 1 13 13 ASN CB C 13 37.982 . . . . . . . A 13 ASN CB . 30614 1 47 . 1 1 13 13 ASN N N 15 118.921 . . . . . . . A 13 ASN N . 30614 1 48 . 1 1 14 14 ASN H H 1 7.796 . . . . . . . A 14 ASN H . 30614 1 49 . 1 1 14 14 ASN CA C 13 53.13 . . . . . . . A 14 ASN CA . 30614 1 50 . 1 1 14 14 ASN CB C 13 40.955 . . . . . . . A 14 ASN CB . 30614 1 51 . 1 1 14 14 ASN N N 15 117.738 . . . . . . . A 14 ASN N . 30614 1 52 . 1 1 15 15 ILE H H 1 7.235 . . . . . . . A 15 ILE H . 30614 1 53 . 1 1 15 15 ILE CA C 13 60.567 . . . . . . . A 15 ILE CA . 30614 1 54 . 1 1 15 15 ILE CB C 13 40.488 . . . . . . . A 15 ILE CB . 30614 1 55 . 1 1 15 15 ILE N N 15 120.569 . . . . . . . A 15 ILE N . 30614 1 56 . 1 1 16 16 THR H H 1 9.205 . . . . . . . A 16 THR H . 30614 1 57 . 1 1 16 16 THR CA C 13 60.525 . . . . . . . A 16 THR CA . 30614 1 58 . 1 1 16 16 THR CB C 13 71.12 . . . . . . . A 16 THR CB . 30614 1 59 . 1 1 16 16 THR N N 15 119.815 . . . . . . . A 16 THR N . 30614 1 60 . 1 1 17 17 LEU H H 1 8.668 . . . . . . . A 17 LEU H . 30614 1 61 . 1 1 17 17 LEU CA C 13 58.507 . . . . . . . A 17 LEU CA . 30614 1 62 . 1 1 17 17 LEU CB C 13 40.396 . . . . . . . A 17 LEU CB . 30614 1 63 . 1 1 17 17 LEU N N 15 120.744 . . . . . . . A 17 LEU N . 30614 1 64 . 1 1 18 18 GLU H H 1 8.352 . . . . . . . A 18 GLU H . 30614 1 65 . 1 1 18 18 GLU CA C 13 59.71 . . . . . . . A 18 GLU CA . 30614 1 66 . 1 1 18 18 GLU CB C 13 28.628 . . . . . . . A 18 GLU CB . 30614 1 67 . 1 1 18 18 GLU N N 15 118.754 . . . . . . . A 18 GLU N . 30614 1 68 . 1 1 19 19 ASP H H 1 7.879 . . . . . . . A 19 ASP H . 30614 1 69 . 1 1 19 19 ASP CA C 13 56.393 . . . . . . . A 19 ASP CA . 30614 1 70 . 1 1 19 19 ASP CB C 13 40.911 . . . . . . . A 19 ASP CB . 30614 1 71 . 1 1 19 19 ASP N N 15 121.306 . . . . . . . A 19 ASP N . 30614 1 72 . 1 1 20 20 LEU H H 1 8.356 . . . . . . . A 20 LEU H . 30614 1 73 . 1 1 20 20 LEU CA C 13 56.595 . . . . . . . A 20 LEU CA . 30614 1 74 . 1 1 20 20 LEU CB C 13 40.482 . . . . . . . A 20 LEU CB . 30614 1 75 . 1 1 20 20 LEU N N 15 120.462 . . . . . . . A 20 LEU N . 30614 1 76 . 1 1 21 21 GLU H H 1 7.45 . . . . . . . A 21 GLU H . 30614 1 77 . 1 1 21 21 GLU CA C 13 58.864 . . . . . . . A 21 GLU CA . 30614 1 78 . 1 1 21 21 GLU CB C 13 28.239 . . . . . . . A 21 GLU CB . 30614 1 79 . 1 1 21 21 GLU N N 15 116.839 . . . . . . . A 21 GLU N . 30614 1 80 . 1 1 22 22 GLN H H 1 7.131 . . . . . . . A 22 GLN H . 30614 1 81 . 1 1 22 22 GLN CA C 13 58.445 . . . . . . . A 22 GLN CA . 30614 1 82 . 1 1 22 22 GLN CB C 13 27.744 . . . . . . . A 22 GLN CB . 30614 1 83 . 1 1 22 22 GLN N N 15 118.473 . . . . . . . A 22 GLN N . 30614 1 84 . 1 1 23 23 LEU H H 1 7.834 . . . . . . . A 23 LEU H . 30614 1 85 . 1 1 23 23 LEU CA C 13 57.654 . . . . . . . A 23 LEU CA . 30614 1 86 . 1 1 23 23 LEU CB C 13 38.686 . . . . . . . A 23 LEU CB . 30614 1 87 . 1 1 23 23 LEU N N 15 121.054 . . . . . . . A 23 LEU N . 30614 1 88 . 1 1 24 24 LYS H H 1 8.28 . . . . . . . A 24 LYS H . 30614 1 89 . 1 1 24 24 LYS CA C 13 60.27 . . . . . . . A 24 LYS CA . 30614 1 90 . 1 1 24 24 LYS CB C 13 31.026 . . . . . . . A 24 LYS CB . 30614 1 91 . 1 1 24 24 LYS N N 15 115.594 . . . . . . . A 24 LYS N . 30614 1 92 . 1 1 25 25 SER H H 1 7.799 . . . . . . . A 25 SER H . 30614 1 93 . 1 1 25 25 SER N N 15 115.913 . . . . . . . A 25 SER N . 30614 1 94 . 1 1 26 26 ALA H H 1 7.755 . . . . . . . A 26 ALA H . 30614 1 95 . 1 1 26 26 ALA CA C 13 54.061 . . . . . . . A 26 ALA CA . 30614 1 96 . 1 1 26 26 ALA CB C 13 18.244 . . . . . . . A 26 ALA CB . 30614 1 97 . 1 1 26 26 ALA N N 15 123.253 . . . . . . . A 26 ALA N . 30614 1 98 . 1 1 27 27 CYS H H 1 7.381 . . . . . . . A 27 CYS H . 30614 1 99 . 1 1 27 27 CYS CA C 13 59.294 . . . . . . . A 27 CYS CA . 30614 1 100 . 1 1 27 27 CYS CB C 13 28.196 . . . . . . . A 27 CYS CB . 30614 1 101 . 1 1 27 27 CYS N N 15 113.339 . . . . . . . A 27 CYS N . 30614 1 102 . 1 1 28 28 LYS H H 1 7.67 . . . . . . . A 28 LYS H . 30614 1 103 . 1 1 28 28 LYS CA C 13 58.183 . . . . . . . A 28 LYS CA . 30614 1 104 . 1 1 28 28 LYS CB C 13 30.715 . . . . . . . A 28 LYS CB . 30614 1 105 . 1 1 28 28 LYS N N 15 117.882 . . . . . . . A 28 LYS N . 30614 1 106 . 1 1 29 29 GLU H H 1 8.524 . . . . . . . A 29 GLU H . 30614 1 107 . 1 1 29 29 GLU CA C 13 58.029 . . . . . . . A 29 GLU CA . 30614 1 108 . 1 1 29 29 GLU CB C 13 28.211 . . . . . . . A 29 GLU CB . 30614 1 109 . 1 1 29 29 GLU N N 15 118.888 . . . . . . . A 29 GLU N . 30614 1 110 . 1 1 30 30 ASP H H 1 8.005 . . . . . . . A 30 ASP H . 30614 1 111 . 1 1 30 30 ASP CA C 13 55.787 . . . . . . . A 30 ASP CA . 30614 1 112 . 1 1 30 30 ASP CB C 13 40.934 . . . . . . . A 30 ASP CB . 30614 1 113 . 1 1 30 30 ASP N N 15 117.556 . . . . . . . A 30 ASP N . 30614 1 114 . 1 1 31 31 ILE H H 1 7.282 . . . . . . . A 31 ILE H . 30614 1 115 . 1 1 31 31 ILE CA C 13 57.973 . . . . . . . A 31 ILE CA . 30614 1 116 . 1 1 31 31 ILE CB C 13 38.047 . . . . . . . A 31 ILE CB . 30614 1 117 . 1 1 31 31 ILE N N 15 116.563 . . . . . . . A 31 ILE N . 30614 1 118 . 1 1 34 34 GLU CA C 13 71.16 . . . . . . . A 34 GLU CA . 30614 1 119 . 1 1 35 35 LYS H H 1 7.61 . . . . . . . A 35 LYS H . 30614 1 120 . 1 1 35 35 LYS CA C 13 55.215 . . . . . . . A 35 LYS CA . 30614 1 121 . 1 1 35 35 LYS CB C 13 31.459 . . . . . . . A 35 LYS CB . 30614 1 122 . 1 1 35 35 LYS N N 15 117.378 . . . . . . . A 35 LYS N . 30614 1 123 . 1 1 36 36 SER H H 1 7.727 . . . . . . . A 36 SER H . 30614 1 124 . 1 1 36 36 SER CA C 13 61.297 . . . . . . . A 36 SER CA . 30614 1 125 . 1 1 36 36 SER CB C 13 62.501 . . . . . . . A 36 SER CB . 30614 1 126 . 1 1 36 36 SER N N 15 113.982 . . . . . . . A 36 SER N . 30614 1 127 . 1 1 37 37 GLU H H 1 8.128 . . . . . . . A 37 GLU H . 30614 1 128 . 1 1 37 37 GLU CA C 13 57.989 . . . . . . . A 37 GLU CA . 30614 1 129 . 1 1 37 37 GLU CB C 13 29.028 . . . . . . . A 37 GLU CB . 30614 1 130 . 1 1 37 37 GLU N N 15 117.89 . . . . . . . A 37 GLU N . 30614 1 131 . 1 1 38 38 GLU H H 1 7.464 . . . . . . . A 38 GLU H . 30614 1 132 . 1 1 38 38 GLU CA C 13 56.352 . . . . . . . A 38 GLU CA . 30614 1 133 . 1 1 38 38 GLU CB C 13 29.462 . . . . . . . A 38 GLU CB . 30614 1 134 . 1 1 38 38 GLU N N 15 115.347 . . . . . . . A 38 GLU N . 30614 1 135 . 1 1 39 39 ILE H H 1 7.478 . . . . . . . A 39 ILE H . 30614 1 136 . 1 1 39 39 ILE CA C 13 60.632 . . . . . . . A 39 ILE CA . 30614 1 137 . 1 1 39 39 ILE CB C 13 36.676 . . . . . . . A 39 ILE CB . 30614 1 138 . 1 1 39 39 ILE N N 15 121.132 . . . . . . . A 39 ILE N . 30614 1 139 . 1 1 40 40 THR CA C 13 60.905 . . . . . . . A 40 THR CA . 30614 1 140 . 1 1 40 40 THR CB C 13 69.421 . . . . . . . A 40 THR CB . 30614 1 141 . 1 1 41 41 THR H H 1 7.101 . . . . . . . A 41 THR H . 30614 1 142 . 1 1 41 41 THR CA C 13 58.813 . . . . . . . A 41 THR CA . 30614 1 143 . 1 1 41 41 THR CB C 13 73.188 . . . . . . . A 41 THR CB . 30614 1 144 . 1 1 41 41 THR N N 15 108.702 . . . . . . . A 41 THR N . 30614 1 145 . 1 1 42 42 GLY H H 1 9.18 . . . . . . . A 42 GLY H . 30614 1 146 . 1 1 42 42 GLY CA C 13 47.07 . . . . . . . A 42 GLY CA . 30614 1 147 . 1 1 42 42 GLY N N 15 108.967 . . . . . . . A 42 GLY N . 30614 1 148 . 1 1 43 43 SER H H 1 8.23 . . . . . . . A 43 SER H . 30614 1 149 . 1 1 43 43 SER CA C 13 61.203 . . . . . . . A 43 SER CA . 30614 1 150 . 1 1 43 43 SER N N 15 114.344 . . . . . . . A 43 SER N . 30614 1 151 . 1 1 44 44 ALA H H 1 7.97 . . . . . . . A 44 ALA H . 30614 1 152 . 1 1 44 44 ALA CA C 13 54.327 . . . . . . . A 44 ALA CA . 30614 1 153 . 1 1 44 44 ALA CB C 13 18.608 . . . . . . . A 44 ALA CB . 30614 1 154 . 1 1 44 44 ALA N N 15 123.438 . . . . . . . A 44 ALA N . 30614 1 155 . 1 1 45 45 TRP H H 1 8.004 . . . . . . . A 45 TRP H . 30614 1 156 . 1 1 45 45 TRP CA C 13 61.359 . . . . . . . A 45 TRP CA . 30614 1 157 . 1 1 45 45 TRP CB C 13 27.243 . . . . . . . A 45 TRP CB . 30614 1 158 . 1 1 45 45 TRP N N 15 122.807 . . . . . . . A 45 TRP N . 30614 1 159 . 1 1 46 46 PHE H H 1 8.253 . . . . . . . A 46 PHE H . 30614 1 160 . 1 1 46 46 PHE CA C 13 61.498 . . . . . . . A 46 PHE CA . 30614 1 161 . 1 1 46 46 PHE CB C 13 37.222 . . . . . . . A 46 PHE CB . 30614 1 162 . 1 1 46 46 PHE N N 15 116.516 . . . . . . . A 46 PHE N . 30614 1 163 . 1 1 47 47 SER H H 1 8.338 . . . . . . . A 47 SER H . 30614 1 164 . 1 1 47 47 SER CA C 13 61.662 . . . . . . . A 47 SER CA . 30614 1 165 . 1 1 47 47 SER N N 15 113.663 . . . . . . . A 47 SER N . 30614 1 166 . 1 1 48 48 PHE H H 1 8.159 . . . . . . . A 48 PHE H . 30614 1 167 . 1 1 48 48 PHE CA C 13 61.717 . . . . . . . A 48 PHE CA . 30614 1 168 . 1 1 48 48 PHE CB C 13 38.123 . . . . . . . A 48 PHE CB . 30614 1 169 . 1 1 48 48 PHE N N 15 124.148 . . . . . . . A 48 PHE N . 30614 1 170 . 1 1 49 49 LEU H H 1 8.186 . . . . . . . A 49 LEU H . 30614 1 171 . 1 1 49 49 LEU CA C 13 58.009 . . . . . . . A 49 LEU CA . 30614 1 172 . 1 1 49 49 LEU CB C 13 41.194 . . . . . . . A 49 LEU CB . 30614 1 173 . 1 1 49 49 LEU N N 15 120.21 . . . . . . . A 49 LEU N . 30614 1 174 . 1 1 50 50 GLU H H 1 8.68 . . . . . . . A 50 GLU H . 30614 1 175 . 1 1 50 50 GLU CA C 13 58.735 . . . . . . . A 50 GLU CA . 30614 1 176 . 1 1 50 50 GLU CB C 13 29.846 . . . . . . . A 50 GLU CB . 30614 1 177 . 1 1 50 50 GLU N N 15 120.155 . . . . . . . A 50 GLU N . 30614 1 178 . 1 1 51 51 SER H H 1 8.265 . . . . . . . A 51 SER H . 30614 1 179 . 1 1 51 51 SER CA C 13 60.462 . . . . . . . A 51 SER CA . 30614 1 180 . 1 1 51 51 SER CB C 13 62.378 . . . . . . . A 51 SER CB . 30614 1 181 . 1 1 51 51 SER N N 15 116.203 . . . . . . . A 51 SER N . 30614 1 182 . 1 1 52 52 HIS H H 1 7.189 . . . . . . . A 52 HIS H . 30614 1 183 . 1 1 52 52 HIS CA C 13 56.415 . . . . . . . A 52 HIS CA . 30614 1 184 . 1 1 52 52 HIS CB C 13 28.014 . . . . . . . A 52 HIS CB . 30614 1 185 . 1 1 52 52 HIS N N 15 118.328 . . . . . . . A 52 HIS N . 30614 1 186 . 1 1 53 53 ASN H H 1 7.888 . . . . . . . A 53 ASN H . 30614 1 187 . 1 1 53 53 ASN CA C 13 54.669 . . . . . . . A 53 ASN CA . 30614 1 188 . 1 1 53 53 ASN CB C 13 36.441 . . . . . . . A 53 ASN CB . 30614 1 189 . 1 1 53 53 ASN N N 15 113.553 . . . . . . . A 53 ASN N . 30614 1 190 . 1 1 54 54 LYS H H 1 8.093 . . . . . . . A 54 LYS H . 30614 1 191 . 1 1 54 54 LYS CA C 13 54.249 . . . . . . . A 54 LYS CA . 30614 1 192 . 1 1 54 54 LYS CB C 13 32.831 . . . . . . . A 54 LYS CB . 30614 1 193 . 1 1 54 54 LYS N N 15 113.002 . . . . . . . A 54 LYS N . 30614 1 194 . 1 1 55 55 LEU H H 1 6.868 . . . . . . . A 55 LEU H . 30614 1 195 . 1 1 55 55 LEU CA C 13 55.019 . . . . . . . A 55 LEU CA . 30614 1 196 . 1 1 55 55 LEU CB C 13 45.511 . . . . . . . A 55 LEU CB . 30614 1 197 . 1 1 55 55 LEU N N 15 120.123 . . . . . . . A 55 LEU N . 30614 1 198 . 1 1 56 56 ASP H H 1 8.075 . . . . . . . A 56 ASP H . 30614 1 199 . 1 1 56 56 ASP CA C 13 53.392 . . . . . . . A 56 ASP CA . 30614 1 200 . 1 1 56 56 ASP CB C 13 41.922 . . . . . . . A 56 ASP CB . 30614 1 201 . 1 1 56 56 ASP N N 15 120.373 . . . . . . . A 56 ASP N . 30614 1 202 . 1 1 57 57 LYS H H 1 7.956 . . . . . . . A 57 LYS H . 30614 1 203 . 1 1 57 57 LYS CA C 13 58.404 . . . . . . . A 57 LYS CA . 30614 1 204 . 1 1 57 57 LYS CB C 13 30.72 . . . . . . . A 57 LYS CB . 30614 1 205 . 1 1 57 57 LYS N N 15 114.688 . . . . . . . A 57 LYS N . 30614 1 206 . 1 1 58 58 ASP H H 1 8.406 . . . . . . . A 58 ASP H . 30614 1 207 . 1 1 58 58 ASP CA C 13 54.279 . . . . . . . A 58 ASP CA . 30614 1 208 . 1 1 58 58 ASP CB C 13 42.813 . . . . . . . A 58 ASP CB . 30614 1 209 . 1 1 58 58 ASP N N 15 118.091 . . . . . . . A 58 ASP N . 30614 1 210 . 1 1 59 59 ASN H H 1 7.851 . . . . . . . A 59 ASN H . 30614 1 211 . 1 1 59 59 ASN CA C 13 52.705 . . . . . . . A 59 ASN CA . 30614 1 212 . 1 1 59 59 ASN CB C 13 38.556 . . . . . . . A 59 ASN CB . 30614 1 213 . 1 1 59 59 ASN N N 15 119.98 . . . . . . . A 59 ASN N . 30614 1 214 . 1 1 60 60 LEU H H 1 9.008 . . . . . . . A 60 LEU H . 30614 1 215 . 1 1 60 60 LEU CA C 13 54.1 . . . . . . . A 60 LEU CA . 30614 1 216 . 1 1 60 60 LEU CB C 13 41.51 . . . . . . . A 60 LEU CB . 30614 1 217 . 1 1 60 60 LEU N N 15 125.219 . . . . . . . A 60 LEU N . 30614 1 218 . 1 1 61 61 SER H H 1 7.879 . . . . . . . A 61 SER H . 30614 1 219 . 1 1 61 61 SER CA C 13 61.861 . . . . . . . A 61 SER CA . 30614 1 220 . 1 1 61 61 SER CB C 13 62.758 . . . . . . . A 61 SER CB . 30614 1 221 . 1 1 61 61 SER N N 15 114.116 . . . . . . . A 61 SER N . 30614 1 222 . 1 1 62 62 TYR H H 1 8.779 . . . . . . . A 62 TYR H . 30614 1 223 . 1 1 62 62 TYR CA C 13 61.934 . . . . . . . A 62 TYR CA . 30614 1 224 . 1 1 62 62 TYR CB C 13 38.46 . . . . . . . A 62 TYR CB . 30614 1 225 . 1 1 62 62 TYR N N 15 124.917 . . . . . . . A 62 TYR N . 30614 1 226 . 1 1 63 63 ILE H H 1 7.612 . . . . . . . A 63 ILE H . 30614 1 227 . 1 1 63 63 ILE CA C 13 64.961 . . . . . . . A 63 ILE CA . 30614 1 228 . 1 1 63 63 ILE CB C 13 36.742 . . . . . . . A 63 ILE CB . 30614 1 229 . 1 1 63 63 ILE N N 15 111.068 . . . . . . . A 63 ILE N . 30614 1 230 . 1 1 64 64 GLU H H 1 8.049 . . . . . . . A 64 GLU H . 30614 1 231 . 1 1 64 64 GLU N N 15 120.842 . . . . . . . A 64 GLU N . 30614 1 232 . 1 1 65 65 HIS H H 1 7.481 . . . . . . . A 65 HIS H . 30614 1 233 . 1 1 65 65 HIS CA C 13 58.743 . . . . . . . A 65 HIS CA . 30614 1 234 . 1 1 65 65 HIS CB C 13 28.471 . . . . . . . A 65 HIS CB . 30614 1 235 . 1 1 65 65 HIS N N 15 118.159 . . . . . . . A 65 HIS N . 30614 1 236 . 1 1 66 66 ILE H H 1 7.908 . . . . . . . A 66 ILE H . 30614 1 237 . 1 1 66 66 ILE CA C 13 61.666 . . . . . . . A 66 ILE CA . 30614 1 238 . 1 1 66 66 ILE CB C 13 34.408 . . . . . . . A 66 ILE CB . 30614 1 239 . 1 1 66 66 ILE N N 15 117.787 . . . . . . . A 66 ILE N . 30614 1 240 . 1 1 67 67 PHE H H 1 8.768 . . . . . . . A 67 PHE H . 30614 1 241 . 1 1 67 67 PHE CA C 13 57.507 . . . . . . . A 67 PHE CA . 30614 1 242 . 1 1 67 67 PHE CB C 13 36.193 . . . . . . . A 67 PHE CB . 30614 1 243 . 1 1 67 67 PHE N N 15 120.606 . . . . . . . A 67 PHE N . 30614 1 244 . 1 1 68 68 GLU H H 1 8.289 . . . . . . . A 68 GLU H . 30614 1 245 . 1 1 68 68 GLU CA C 13 59.875 . . . . . . . A 68 GLU CA . 30614 1 246 . 1 1 68 68 GLU CB C 13 29.687 . . . . . . . A 68 GLU CB . 30614 1 247 . 1 1 68 68 GLU N N 15 120.655 . . . . . . . A 68 GLU N . 30614 1 248 . 1 1 69 69 ILE H H 1 8.464 . . . . . . . A 69 ILE H . 30614 1 249 . 1 1 69 69 ILE CA C 13 64.037 . . . . . . . A 69 ILE CA . 30614 1 250 . 1 1 69 69 ILE CB C 13 36.886 . . . . . . . A 69 ILE CB . 30614 1 251 . 1 1 69 69 ILE N N 15 117.633 . . . . . . . A 69 ILE N . 30614 1 252 . 1 1 70 70 SER H H 1 7.858 . . . . . . . A 70 SER H . 30614 1 253 . 1 1 70 70 SER CA C 13 58.322 . . . . . . . A 70 SER CA . 30614 1 254 . 1 1 70 70 SER CB C 13 62.476 . . . . . . . A 70 SER CB . 30614 1 255 . 1 1 70 70 SER N N 15 114.818 . . . . . . . A 70 SER N . 30614 1 256 . 1 1 71 71 ARG H H 1 7.765 . . . . . . . A 71 ARG H . 30614 1 257 . 1 1 71 71 ARG CA C 13 56.236 . . . . . . . A 71 ARG CA . 30614 1 258 . 1 1 71 71 ARG CB C 13 25.827 . . . . . . . A 71 ARG CB . 30614 1 259 . 1 1 71 71 ARG N N 15 115.651 . . . . . . . A 71 ARG N . 30614 1 260 . 1 1 72 72 ARG H H 1 8.036 . . . . . . . A 72 ARG H . 30614 1 261 . 1 1 72 72 ARG CA C 13 49.417 . . . . . . . A 72 ARG CA . 30614 1 262 . 1 1 72 72 ARG CB C 13 27.668 . . . . . . . A 72 ARG CB . 30614 1 263 . 1 1 72 72 ARG N N 15 115.086 . . . . . . . A 72 ARG N . 30614 1 264 . 1 1 73 73 PRO CA C 13 64.211 . . . . . . . A 73 PRO CA . 30614 1 265 . 1 1 73 73 PRO CB C 13 30.688 . . . . . . . A 73 PRO CB . 30614 1 266 . 1 1 74 74 ASP H H 1 9.127 . . . . . . . A 74 ASP H . 30614 1 267 . 1 1 74 74 ASP CA C 13 55.807 . . . . . . . A 74 ASP CA . 30614 1 268 . 1 1 74 74 ASP CB C 13 37.585 . . . . . . . A 74 ASP CB . 30614 1 269 . 1 1 74 74 ASP N N 15 118.207 . . . . . . . A 74 ASP N . 30614 1 270 . 1 1 75 75 LEU H H 1 7.037 . . . . . . . A 75 LEU H . 30614 1 271 . 1 1 75 75 LEU CA C 13 56.274 . . . . . . . A 75 LEU CA . 30614 1 272 . 1 1 75 75 LEU CB C 13 37.993 . . . . . . . A 75 LEU CB . 30614 1 273 . 1 1 75 75 LEU N N 15 120.602 . . . . . . . A 75 LEU N . 30614 1 274 . 1 1 76 76 LEU H H 1 7.867 . . . . . . . A 76 LEU H . 30614 1 275 . 1 1 76 76 LEU CA C 13 58.39 . . . . . . . A 76 LEU CA . 30614 1 276 . 1 1 76 76 LEU CB C 13 41.776 . . . . . . . A 76 LEU CB . 30614 1 277 . 1 1 76 76 LEU N N 15 118.665 . . . . . . . A 76 LEU N . 30614 1 278 . 1 1 77 77 THR H H 1 8.292 . . . . . . . A 77 THR H . 30614 1 279 . 1 1 77 77 THR CA C 13 66.551 . . . . . . . A 77 THR CA . 30614 1 280 . 1 1 77 77 THR CB C 13 68.811 . . . . . . . A 77 THR CB . 30614 1 281 . 1 1 77 77 THR N N 15 114.282 . . . . . . . A 77 THR N . 30614 1 282 . 1 1 78 78 MET H H 1 7.011 . . . . . . . A 78 MET H . 30614 1 283 . 1 1 78 78 MET CA C 13 59.663 . . . . . . . A 78 MET CA . 30614 1 284 . 1 1 78 78 MET CB C 13 31.724 . . . . . . . A 78 MET CB . 30614 1 285 . 1 1 78 78 MET N N 15 118.516 . . . . . . . A 78 MET N . 30614 1 286 . 1 1 79 79 VAL H H 1 7.637 . . . . . . . A 79 VAL H . 30614 1 287 . 1 1 79 79 VAL CA C 13 77.145 . . . . . . . A 79 VAL CA . 30614 1 288 . 1 1 79 79 VAL CB C 13 31.49 . . . . . . . A 79 VAL CB . 30614 1 289 . 1 1 79 79 VAL N N 15 119.865 . . . . . . . A 79 VAL N . 30614 1 290 . 1 1 80 80 VAL H H 1 8.624 . . . . . . . A 80 VAL H . 30614 1 291 . 1 1 80 80 VAL CA C 13 66.902 . . . . . . . A 80 VAL CA . 30614 1 292 . 1 1 80 80 VAL CB C 13 31.163 . . . . . . . A 80 VAL CB . 30614 1 293 . 1 1 80 80 VAL N N 15 121.18 . . . . . . . A 80 VAL N . 30614 1 294 . 1 1 81 81 ASP H H 1 8.676 . . . . . . . A 81 ASP H . 30614 1 295 . 1 1 81 81 ASP CA C 13 57.478 . . . . . . . A 81 ASP CA . 30614 1 296 . 1 1 81 81 ASP CB C 13 40.391 . . . . . . . A 81 ASP CB . 30614 1 297 . 1 1 81 81 ASP N N 15 121.443 . . . . . . . A 81 ASP N . 30614 1 298 . 1 1 82 82 TYR H H 1 7.583 . . . . . . . A 82 TYR H . 30614 1 299 . 1 1 82 82 TYR CA C 13 61.011 . . . . . . . A 82 TYR CA . 30614 1 300 . 1 1 82 82 TYR CB C 13 37.997 . . . . . . . A 82 TYR CB . 30614 1 301 . 1 1 82 82 TYR N N 15 120.448 . . . . . . . A 82 TYR N . 30614 1 302 . 1 1 83 83 ARG H H 1 8.599 . . . . . . . A 83 ARG H . 30614 1 303 . 1 1 83 83 ARG CA C 13 59.406 . . . . . . . A 83 ARG CA . 30614 1 304 . 1 1 83 83 ARG CB C 13 29.689 . . . . . . . A 83 ARG CB . 30614 1 305 . 1 1 83 83 ARG N N 15 119.09 . . . . . . . A 83 ARG N . 30614 1 306 . 1 1 84 84 THR H H 1 8.251 . . . . . . . A 84 THR H . 30614 1 307 . 1 1 84 84 THR CA C 13 64.359 . . . . . . . A 84 THR CA . 30614 1 308 . 1 1 84 84 THR CB C 13 69.212 . . . . . . . A 84 THR CB . 30614 1 309 . 1 1 84 84 THR N N 15 112.32 . . . . . . . A 84 THR N . 30614 1 310 . 1 1 85 85 ARG H H 1 7.857 . . . . . . . A 85 ARG H . 30614 1 311 . 1 1 85 85 ARG CA C 13 58.313 . . . . . . . A 85 ARG CA . 30614 1 312 . 1 1 85 85 ARG CB C 13 29.736 . . . . . . . A 85 ARG CB . 30614 1 313 . 1 1 85 85 ARG N N 15 121.619 . . . . . . . A 85 ARG N . 30614 1 314 . 1 1 86 86 VAL H H 1 8.009 . . . . . . . A 86 VAL H . 30614 1 315 . 1 1 86 86 VAL CA C 13 63.662 . . . . . . . A 86 VAL CA . 30614 1 316 . 1 1 86 86 VAL CB C 13 31.303 . . . . . . . A 86 VAL CB . 30614 1 317 . 1 1 86 86 VAL N N 15 117.885 . . . . . . . A 86 VAL N . 30614 1 318 . 1 1 87 87 LEU H H 1 7.637 . . . . . . . A 87 LEU H . 30614 1 319 . 1 1 87 87 LEU CA C 13 55.517 . . . . . . . A 87 LEU CA . 30614 1 320 . 1 1 87 87 LEU CB C 13 40.913 . . . . . . . A 87 LEU CB . 30614 1 321 . 1 1 87 87 LEU N N 15 121.859 . . . . . . . A 87 LEU N . 30614 1 322 . 1 1 88 88 LYS H H 1 7.757 . . . . . . . A 88 LYS H . 30614 1 323 . 1 1 88 88 LYS CA C 13 56.309 . . . . . . . A 88 LYS CA . 30614 1 324 . 1 1 88 88 LYS CB C 13 31.669 . . . . . . . A 88 LYS CB . 30614 1 325 . 1 1 88 88 LYS N N 15 119.813 . . . . . . . A 88 LYS N . 30614 1 326 . 1 1 89 89 ILE H H 1 7.962 . . . . . . . A 89 ILE H . 30614 1 327 . 1 1 89 89 ILE CA C 13 61.331 . . . . . . . A 89 ILE CA . 30614 1 328 . 1 1 89 89 ILE CB C 13 38.019 . . . . . . . A 89 ILE CB . 30614 1 329 . 1 1 89 89 ILE N N 15 121.364 . . . . . . . A 89 ILE N . 30614 1 330 . 1 1 90 90 SER H H 1 8.369 . . . . . . . A 90 SER H . 30614 1 331 . 1 1 90 90 SER CA C 13 58.187 . . . . . . . A 90 SER CA . 30614 1 332 . 1 1 90 90 SER CB C 13 63.436 . . . . . . . A 90 SER CB . 30614 1 333 . 1 1 90 90 SER N N 15 119.501 . . . . . . . A 90 SER N . 30614 1 334 . 1 1 91 91 GLU H H 1 8.499 . . . . . . . A 91 GLU H . 30614 1 335 . 1 1 91 91 GLU CA C 13 56.604 . . . . . . . A 91 GLU CA . 30614 1 336 . 1 1 91 91 GLU CB C 13 29.691 . . . . . . . A 91 GLU CB . 30614 1 337 . 1 1 91 91 GLU N N 15 123.003 . . . . . . . A 91 GLU N . 30614 1 338 . 1 1 92 92 GLU H H 1 8.324 . . . . . . . A 92 GLU H . 30614 1 339 . 1 1 92 92 GLU CA C 13 56.756 . . . . . . . A 92 GLU CA . 30614 1 340 . 1 1 92 92 GLU CB C 13 29.605 . . . . . . . A 92 GLU CB . 30614 1 341 . 1 1 92 92 GLU N N 15 120.053 . . . . . . . A 92 GLU N . 30614 1 342 . 1 1 93 93 ASP H H 1 8.244 . . . . . . . A 93 ASP H . 30614 1 343 . 1 1 93 93 ASP CA C 13 54.599 . . . . . . . A 93 ASP CA . 30614 1 344 . 1 1 93 93 ASP CB C 13 40.921 . . . . . . . A 93 ASP CB . 30614 1 345 . 1 1 93 93 ASP N N 15 120.797 . . . . . . . A 93 ASP N . 30614 1 346 . 1 1 94 94 GLU H H 1 8.265 . . . . . . . A 94 GLU H . 30614 1 347 . 1 1 94 94 GLU CA C 13 56.507 . . . . . . . A 94 GLU CA . 30614 1 348 . 1 1 94 94 GLU CB C 13 29.637 . . . . . . . A 94 GLU CB . 30614 1 349 . 1 1 94 94 GLU N N 15 121.029 . . . . . . . A 94 GLU N . 30614 1 350 . 1 1 95 95 LEU H H 1 8.185 . . . . . . . A 95 LEU H . 30614 1 351 . 1 1 95 95 LEU CA C 13 55.16 . . . . . . . A 95 LEU CA . 30614 1 352 . 1 1 95 95 LEU CB C 13 41.538 . . . . . . . A 95 LEU CB . 30614 1 353 . 1 1 95 95 LEU N N 15 122.061 . . . . . . . A 95 LEU N . 30614 1 354 . 1 1 96 96 ASP H H 1 8.303 . . . . . . . A 96 ASP H . 30614 1 355 . 1 1 96 96 ASP CA C 13 54.474 . . . . . . . A 96 ASP CA . 30614 1 356 . 1 1 96 96 ASP CB C 13 40.723 . . . . . . . A 96 ASP CB . 30614 1 357 . 1 1 96 96 ASP N N 15 121.048 . . . . . . . A 96 ASP N . 30614 1 358 . 1 1 97 97 THR H H 1 8.056 . . . . . . . A 97 THR H . 30614 1 359 . 1 1 97 97 THR CA C 13 61.96 . . . . . . . A 97 THR CA . 30614 1 360 . 1 1 97 97 THR CB C 13 69.259 . . . . . . . A 97 THR CB . 30614 1 361 . 1 1 97 97 THR N N 15 114.55 . . . . . . . A 97 THR N . 30614 1 362 . 1 1 98 98 LYS H H 1 8.254 . . . . . . . A 98 LYS H . 30614 1 363 . 1 1 98 98 LYS CA C 13 56.561 . . . . . . . A 98 LYS CA . 30614 1 364 . 1 1 98 98 LYS CB C 13 31.914 . . . . . . . A 98 LYS CB . 30614 1 365 . 1 1 98 98 LYS N N 15 122.293 . . . . . . . A 98 LYS N . 30614 1 366 . 1 1 99 99 LEU H H 1 8.054 . . . . . . . A 99 LEU H . 30614 1 367 . 1 1 99 99 LEU CA C 13 55.112 . . . . . . . A 99 LEU CA . 30614 1 368 . 1 1 99 99 LEU CB C 13 41.514 . . . . . . . A 99 LEU CB . 30614 1 369 . 1 1 99 99 LEU N N 15 121.1 . . . . . . . A 99 LEU N . 30614 1 370 . 1 1 100 100 THR H H 1 8.002 . . . . . . . A 100 THR H . 30614 1 371 . 1 1 100 100 THR CA C 13 62.024 . . . . . . . A 100 THR CA . 30614 1 372 . 1 1 100 100 THR CB C 13 69.231 . . . . . . . A 100 THR CB . 30614 1 373 . 1 1 100 100 THR N N 15 114.399 . . . . . . . A 100 THR N . 30614 1 374 . 1 1 101 101 ARG H H 1 8.198 . . . . . . . A 101 ARG H . 30614 1 375 . 1 1 101 101 ARG CA C 13 56.281 . . . . . . . A 101 ARG CA . 30614 1 376 . 1 1 101 101 ARG CB C 13 31.972 . . . . . . . A 101 ARG CB . 30614 1 377 . 1 1 101 101 ARG N N 15 123.816 . . . . . . . A 101 ARG N . 30614 1 378 . 1 1 102 102 ILE H H 1 8.124 . . . . . . . A 102 ILE H . 30614 1 379 . 1 1 102 102 ILE CA C 13 54.922 . . . . . . . A 102 ILE CA . 30614 1 380 . 1 1 102 102 ILE CB C 13 41.499 . . . . . . . A 102 ILE CB . 30614 1 381 . 1 1 102 102 ILE N N 15 123.335 . . . . . . . A 102 ILE N . 30614 1 382 . 1 1 104 104 SER H H 1 7.652 . . . . . . . A 104 SER H . 30614 1 383 . 1 1 104 104 SER CA C 13 58.387 . . . . . . . A 104 SER CA . 30614 1 384 . 1 1 104 104 SER CB C 13 63.413 . . . . . . . A 104 SER CB . 30614 1 385 . 1 1 104 104 SER N N 15 119.365 . . . . . . . A 104 SER N . 30614 1 386 . 1 1 105 105 ALA CA C 13 52.404 . . . . . . . A 105 ALA CA . 30614 1 387 . 1 1 105 105 ALA CB C 13 18.637 . . . . . . . A 105 ALA CB . 30614 1 388 . 1 1 106 106 LYS H H 1 8.423 . . . . . . . A 106 LYS H . 30614 1 389 . 1 1 106 106 LYS CA C 13 56.646 . . . . . . . A 106 LYS CA . 30614 1 390 . 1 1 106 106 LYS CB C 13 29.62 . . . . . . . A 106 LYS CB . 30614 1 391 . 1 1 106 106 LYS N N 15 120.606 . . . . . . . A 106 LYS N . 30614 1 392 . 1 1 107 107 LYS H H 1 8.203 . . . . . . . A 107 LYS H . 30614 1 393 . 1 1 107 107 LYS CA C 13 56.607 . . . . . . . A 107 LYS CA . 30614 1 394 . 1 1 107 107 LYS CB C 13 29.618 . . . . . . . A 107 LYS CB . 30614 1 395 . 1 1 107 107 LYS N N 15 122.371 . . . . . . . A 107 LYS N . 30614 1 396 . 1 1 108 108 TYR H H 1 8.18 . . . . . . . A 108 TYR H . 30614 1 397 . 1 1 108 108 TYR CA C 13 54.634 . . . . . . . A 108 TYR CA . 30614 1 398 . 1 1 108 108 TYR CB C 13 40.784 . . . . . . . A 108 TYR CB . 30614 1 399 . 1 1 108 108 TYR N N 15 120.745 . . . . . . . A 108 TYR N . 30614 1 400 . 1 1 109 109 LYS H H 1 8.123 . . . . . . . A 109 LYS H . 30614 1 401 . 1 1 109 109 LYS CA C 13 56.312 . . . . . . . A 109 LYS CA . 30614 1 402 . 1 1 109 109 LYS CB C 13 32.207 . . . . . . . A 109 LYS CB . 30614 1 403 . 1 1 109 109 LYS N N 15 122.102 . . . . . . . A 109 LYS N . 30614 1 404 . 1 1 110 110 ASP H H 1 8.196 . . . . . . . A 110 ASP H . 30614 1 405 . 1 1 110 110 ASP CA C 13 54.503 . . . . . . . A 110 ASP CA . 30614 1 406 . 1 1 110 110 ASP CB C 13 40.905 . . . . . . . A 110 ASP CB . 30614 1 407 . 1 1 110 110 ASP N N 15 121 . . . . . . . A 110 ASP N . 30614 1 408 . 1 1 111 111 ILE H H 1 8.006 . . . . . . . A 111 ILE H . 30614 1 409 . 1 1 111 111 ILE CA C 13 60.701 . . . . . . . A 111 ILE CA . 30614 1 410 . 1 1 111 111 ILE CB C 13 38.228 . . . . . . . A 111 ILE CB . 30614 1 411 . 1 1 111 111 ILE N N 15 120.587 . . . . . . . A 111 ILE N . 30614 1 412 . 1 1 112 112 ILE H H 1 8.173 . . . . . . . A 112 ILE H . 30614 1 413 . 1 1 112 112 ILE CA C 13 60.588 . . . . . . . A 112 ILE CA . 30614 1 414 . 1 1 112 112 ILE CB C 13 37.679 . . . . . . . A 112 ILE CB . 30614 1 415 . 1 1 112 112 ILE N N 15 124.965 . . . . . . . A 112 ILE N . 30614 1 416 . 1 1 113 113 ARG H H 1 8.353 . . . . . . . A 113 ARG H . 30614 1 417 . 1 1 113 113 ARG CA C 13 55.158 . . . . . . . A 113 ARG CA . 30614 1 418 . 1 1 113 113 ARG CB C 13 30.196 . . . . . . . A 113 ARG CB . 30614 1 419 . 1 1 113 113 ARG N N 15 125.7 . . . . . . . A 113 ARG N . 30614 1 420 . 1 1 114 114 GLN H H 1 8.514 . . . . . . . A 114 GLN H . 30614 1 421 . 1 1 114 114 GLN CA C 13 53.209 . . . . . . . A 114 GLN CA . 30614 1 422 . 1 1 114 114 GLN CB C 13 28.133 . . . . . . . A 114 GLN CB . 30614 1 423 . 1 1 114 114 GLN N N 15 123.358 . . . . . . . A 114 GLN N . 30614 1 424 . 1 1 115 115 PRO CA C 13 63.202 . . . . . . . A 115 PRO CA . 30614 1 425 . 1 1 115 115 PRO CB C 13 31.402 . . . . . . . A 115 PRO CB . 30614 1 426 . 1 1 116 116 SER H H 1 8.444 . . . . . . . A 116 SER H . 30614 1 427 . 1 1 116 116 SER CA C 13 58.098 . . . . . . . A 116 SER CA . 30614 1 428 . 1 1 116 116 SER CB C 13 63.608 . . . . . . . A 116 SER CB . 30614 1 429 . 1 1 116 116 SER N N 15 115.98 . . . . . . . A 116 SER N . 30614 1 430 . 1 1 117 117 GLU H H 1 8.527 . . . . . . . A 117 GLU H . 30614 1 431 . 1 1 117 117 GLU CA C 13 57.074 . . . . . . . A 117 GLU CA . 30614 1 432 . 1 1 117 117 GLU CB C 13 29.539 . . . . . . . A 117 GLU CB . 30614 1 433 . 1 1 117 117 GLU N N 15 122.274 . . . . . . . A 117 GLU N . 30614 1 434 . 1 1 118 118 GLU CA C 13 56.646 . . . . . . . A 118 GLU CA . 30614 1 435 . 1 1 118 118 GLU CB C 13 29.651 . . . . . . . A 118 GLU CB . 30614 1 436 . 1 1 119 119 GLU H H 1 8.174 . . . . . . . A 119 GLU H . 30614 1 437 . 1 1 119 119 GLU CA C 13 56.612 . . . . . . . A 119 GLU CA . 30614 1 438 . 1 1 119 119 GLU CB C 13 29.627 . . . . . . . A 119 GLU CB . 30614 1 439 . 1 1 119 119 GLU N N 15 121.331 . . . . . . . A 119 GLU N . 30614 1 440 . 1 1 120 120 ILE H H 1 8.071 . . . . . . . A 120 ILE H . 30614 1 441 . 1 1 120 120 ILE CA C 13 60.73 . . . . . . . A 120 ILE CA . 30614 1 442 . 1 1 120 120 ILE CB C 13 38.049 . . . . . . . A 120 ILE CB . 30614 1 443 . 1 1 120 120 ILE N N 15 122.113 . . . . . . . A 120 ILE N . 30614 1 444 . 1 1 121 121 ILE CA C 13 59.916 . . . . . . . A 121 ILE CA . 30614 1 445 . 1 1 121 121 ILE CB C 13 38.093 . . . . . . . A 121 ILE CB . 30614 1 446 . 1 1 122 122 LYS H H 1 8.116 . . . . . . . A 122 LYS H . 30614 1 447 . 1 1 122 122 LYS CA C 13 56.035 . . . . . . . A 122 LYS CA . 30614 1 448 . 1 1 122 122 LYS CB C 13 32.309 . . . . . . . A 122 LYS CB . 30614 1 449 . 1 1 122 122 LYS N N 15 124.515 . . . . . . . A 122 LYS N . 30614 1 450 . 1 1 123 123 LEU CA C 13 54.504 . . . . . . . A 123 LEU CA . 30614 1 451 . 1 1 123 123 LEU CB C 13 41.845 . . . . . . . A 123 LEU CB . 30614 1 452 . 1 1 124 124 ALA H H 1 8.184 . . . . . . . A 124 ALA H . 30614 1 453 . 1 1 124 124 ALA CA C 13 50.063 . . . . . . . A 124 ALA CA . 30614 1 454 . 1 1 124 124 ALA CB C 13 17.682 . . . . . . . A 124 ALA CB . 30614 1 455 . 1 1 124 124 ALA N N 15 126.244 . . . . . . . A 124 ALA N . 30614 1 456 . 1 1 127 127 PRO CA C 13 62.058 . . . . . . . A 127 PRO CA . 30614 1 457 . 1 1 127 127 PRO CB C 13 31.915 . . . . . . . A 127 PRO CB . 30614 1 458 . 1 1 128 128 LYS H H 1 8.345 . . . . . . . A 128 LYS H . 30614 1 459 . 1 1 128 128 LYS CA C 13 56.299 . . . . . . . A 128 LYS CA . 30614 1 460 . 1 1 128 128 LYS CB C 13 31.96 . . . . . . . A 128 LYS CB . 30614 1 461 . 1 1 128 128 LYS N N 15 121.772 . . . . . . . A 128 LYS N . 30614 1 462 . 1 1 129 129 LYS H H 1 8.25 . . . . . . . A 129 LYS H . 30614 1 463 . 1 1 129 129 LYS N N 15 123.894 . . . . . . . A 129 LYS N . 30614 1 464 . 1 1 130 130 ALA H H 1 7.94 . . . . . . . A 130 ALA H . 30614 1 465 . 1 1 130 130 ALA N N 15 125.549 . . . . . . . A 130 ALA N . 30614 1 stop_ save_