data_51474 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51474 _Entry.Title ; tirE Coiled Coil ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-24 _Entry.Accession_date 2022-05-24 _Entry.Last_release_date 2022-05-24 _Entry.Original_release_date 2022-05-24 _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 Eunjeong Lee . . . . 51474 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51474 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 328 51474 '15N chemical shifts' 106 51474 '1H chemical shifts' 106 51474 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 . . 2022-08-08 . original BMRB . 51474 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51473 IL1R8 51474 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51474 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35889366 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Human and Bacterial Toll-Interleukin Receptor Domains Exhibit Distinct Dynamic Features and Functions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full 'Molecules (Basel, Switzerland)' _Citation.Journal_volume 27 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-3049 _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 4494 _Citation.Page_last 4494 _Citation.Year 2022 _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 Eunjeong Lee E. . . . 51474 1 2 Jasmina Redzic J. S. . . 51474 1 3 Travis Nemkov T. . . . 51474 1 4 Anthony Saviola A. J. . . 51474 1 5 Monika Dzieciatkowska M. . . . 51474 1 6 Kirk Hansen K. C. . . 51474 1 7 Angelo D'Alessandro A. . . . 51474 1 8 Charles Dinarello C. . . . 51474 1 9 Elan Eisenmesser E. Z. . . 51474 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51474 _Assembly.ID 1 _Assembly.Name 'tirE CC' _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 . _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 'tirE cc' 1 $entity_1 . . yes native no no . . . 51474 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51474 _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 ; MSINSLQQKEKSLLSDITKL EGDYAREQKKIANSEKKIAD SSKKIESSKSISTIRSQSRI KESETKKSLASKEKSATISS KLAKKRKELGDIQVKLSKQR TIENTQFQKNLKKTYDTQIM KIKETQTAALQNVQSELPND PSLVNK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _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_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 . 51474 1 2 . SER . 51474 1 3 . ILE . 51474 1 4 . ASN . 51474 1 5 . SER . 51474 1 6 . LEU . 51474 1 7 . GLN . 51474 1 8 . GLN . 51474 1 9 . LYS . 51474 1 10 . GLU . 51474 1 11 . LYS . 51474 1 12 . SER . 51474 1 13 . LEU . 51474 1 14 . LEU . 51474 1 15 . SER . 51474 1 16 . ASP . 51474 1 17 . ILE . 51474 1 18 . THR . 51474 1 19 . LYS . 51474 1 20 . LEU . 51474 1 21 . GLU . 51474 1 22 . GLY . 51474 1 23 . ASP . 51474 1 24 . TYR . 51474 1 25 . ALA . 51474 1 26 . ARG . 51474 1 27 . GLU . 51474 1 28 . GLN . 51474 1 29 . LYS . 51474 1 30 . LYS . 51474 1 31 . ILE . 51474 1 32 . ALA . 51474 1 33 . ASN . 51474 1 34 . SER . 51474 1 35 . GLU . 51474 1 36 . LYS . 51474 1 37 . LYS . 51474 1 38 . ILE . 51474 1 39 . ALA . 51474 1 40 . ASP . 51474 1 41 . SER . 51474 1 42 . SER . 51474 1 43 . LYS . 51474 1 44 . LYS . 51474 1 45 . ILE . 51474 1 46 . GLU . 51474 1 47 . SER . 51474 1 48 . SER . 51474 1 49 . LYS . 51474 1 50 . SER . 51474 1 51 . ILE . 51474 1 52 . SER . 51474 1 53 . THR . 51474 1 54 . ILE . 51474 1 55 . ARG . 51474 1 56 . SER . 51474 1 57 . GLN . 51474 1 58 . SER . 51474 1 59 . ARG . 51474 1 60 . ILE . 51474 1 61 . LYS . 51474 1 62 . GLU . 51474 1 63 . SER . 51474 1 64 . GLU . 51474 1 65 . THR . 51474 1 66 . LYS . 51474 1 67 . LYS . 51474 1 68 . SER . 51474 1 69 . LEU . 51474 1 70 . ALA . 51474 1 71 . SER . 51474 1 72 . LYS . 51474 1 73 . GLU . 51474 1 74 . LYS . 51474 1 75 . SER . 51474 1 76 . ALA . 51474 1 77 . THR . 51474 1 78 . ILE . 51474 1 79 . SER . 51474 1 80 . SER . 51474 1 81 . LYS . 51474 1 82 . LEU . 51474 1 83 . ALA . 51474 1 84 . LYS . 51474 1 85 . LYS . 51474 1 86 . ARG . 51474 1 87 . LYS . 51474 1 88 . GLU . 51474 1 89 . LEU . 51474 1 90 . GLY . 51474 1 91 . ASP . 51474 1 92 . ILE . 51474 1 93 . GLN . 51474 1 94 . VAL . 51474 1 95 . LYS . 51474 1 96 . LEU . 51474 1 97 . SER . 51474 1 98 . LYS . 51474 1 99 . GLN . 51474 1 100 . ARG . 51474 1 101 . THR . 51474 1 102 . ILE . 51474 1 103 . GLU . 51474 1 104 . ASN . 51474 1 105 . THR . 51474 1 106 . GLN . 51474 1 107 . PHE . 51474 1 108 . GLN . 51474 1 109 . LYS . 51474 1 110 . ASN . 51474 1 111 . LEU . 51474 1 112 . LYS . 51474 1 113 . LYS . 51474 1 114 . THR . 51474 1 115 . TYR . 51474 1 116 . ASP . 51474 1 117 . THR . 51474 1 118 . GLN . 51474 1 119 . ILE . 51474 1 120 . MET . 51474 1 121 . LYS . 51474 1 122 . ILE . 51474 1 123 . LYS . 51474 1 124 . GLU . 51474 1 125 . THR . 51474 1 126 . GLN . 51474 1 127 . THR . 51474 1 128 . ALA . 51474 1 129 . ALA . 51474 1 130 . LEU . 51474 1 131 . GLN . 51474 1 132 . ASN . 51474 1 133 . VAL . 51474 1 134 . GLN . 51474 1 135 . SER . 51474 1 136 . GLU . 51474 1 137 . LEU . 51474 1 138 . PRO . 51474 1 139 . ASN . 51474 1 140 . ASP . 51474 1 141 . PRO . 51474 1 142 . SER . 51474 1 143 . LEU . 51474 1 144 . VAL . 51474 1 145 . ASN . 51474 1 146 . LYS . 51474 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 51474 1 . SER 2 2 51474 1 . ILE 3 3 51474 1 . ASN 4 4 51474 1 . SER 5 5 51474 1 . LEU 6 6 51474 1 . GLN 7 7 51474 1 . GLN 8 8 51474 1 . LYS 9 9 51474 1 . GLU 10 10 51474 1 . LYS 11 11 51474 1 . SER 12 12 51474 1 . LEU 13 13 51474 1 . LEU 14 14 51474 1 . SER 15 15 51474 1 . ASP 16 16 51474 1 . ILE 17 17 51474 1 . THR 18 18 51474 1 . LYS 19 19 51474 1 . LEU 20 20 51474 1 . GLU 21 21 51474 1 . GLY 22 22 51474 1 . ASP 23 23 51474 1 . TYR 24 24 51474 1 . ALA 25 25 51474 1 . ARG 26 26 51474 1 . GLU 27 27 51474 1 . GLN 28 28 51474 1 . LYS 29 29 51474 1 . LYS 30 30 51474 1 . ILE 31 31 51474 1 . ALA 32 32 51474 1 . ASN 33 33 51474 1 . SER 34 34 51474 1 . GLU 35 35 51474 1 . LYS 36 36 51474 1 . LYS 37 37 51474 1 . ILE 38 38 51474 1 . ALA 39 39 51474 1 . ASP 40 40 51474 1 . SER 41 41 51474 1 . SER 42 42 51474 1 . LYS 43 43 51474 1 . LYS 44 44 51474 1 . ILE 45 45 51474 1 . GLU 46 46 51474 1 . SER 47 47 51474 1 . SER 48 48 51474 1 . LYS 49 49 51474 1 . SER 50 50 51474 1 . ILE 51 51 51474 1 . SER 52 52 51474 1 . THR 53 53 51474 1 . ILE 54 54 51474 1 . ARG 55 55 51474 1 . SER 56 56 51474 1 . GLN 57 57 51474 1 . SER 58 58 51474 1 . ARG 59 59 51474 1 . ILE 60 60 51474 1 . LYS 61 61 51474 1 . GLU 62 62 51474 1 . SER 63 63 51474 1 . GLU 64 64 51474 1 . THR 65 65 51474 1 . LYS 66 66 51474 1 . LYS 67 67 51474 1 . SER 68 68 51474 1 . LEU 69 69 51474 1 . ALA 70 70 51474 1 . SER 71 71 51474 1 . LYS 72 72 51474 1 . GLU 73 73 51474 1 . LYS 74 74 51474 1 . SER 75 75 51474 1 . ALA 76 76 51474 1 . THR 77 77 51474 1 . ILE 78 78 51474 1 . SER 79 79 51474 1 . SER 80 80 51474 1 . LYS 81 81 51474 1 . LEU 82 82 51474 1 . ALA 83 83 51474 1 . LYS 84 84 51474 1 . LYS 85 85 51474 1 . ARG 86 86 51474 1 . LYS 87 87 51474 1 . GLU 88 88 51474 1 . LEU 89 89 51474 1 . GLY 90 90 51474 1 . ASP 91 91 51474 1 . ILE 92 92 51474 1 . GLN 93 93 51474 1 . VAL 94 94 51474 1 . LYS 95 95 51474 1 . LEU 96 96 51474 1 . SER 97 97 51474 1 . LYS 98 98 51474 1 . GLN 99 99 51474 1 . ARG 100 100 51474 1 . THR 101 101 51474 1 . ILE 102 102 51474 1 . GLU 103 103 51474 1 . ASN 104 104 51474 1 . THR 105 105 51474 1 . GLN 106 106 51474 1 . PHE 107 107 51474 1 . GLN 108 108 51474 1 . LYS 109 109 51474 1 . ASN 110 110 51474 1 . LEU 111 111 51474 1 . LYS 112 112 51474 1 . LYS 113 113 51474 1 . THR 114 114 51474 1 . TYR 115 115 51474 1 . ASP 116 116 51474 1 . THR 117 117 51474 1 . GLN 118 118 51474 1 . ILE 119 119 51474 1 . MET 120 120 51474 1 . LYS 121 121 51474 1 . ILE 122 122 51474 1 . LYS 123 123 51474 1 . GLU 124 124 51474 1 . THR 125 125 51474 1 . GLN 126 126 51474 1 . THR 127 127 51474 1 . ALA 128 128 51474 1 . ALA 129 129 51474 1 . LEU 130 130 51474 1 . GLN 131 131 51474 1 . ASN 132 132 51474 1 . VAL 133 133 51474 1 . GLN 134 134 51474 1 . SER 135 135 51474 1 . GLU 136 136 51474 1 . LEU 137 137 51474 1 . PRO 138 138 51474 1 . ASN 139 139 51474 1 . ASP 140 140 51474 1 . PRO 141 141 51474 1 . SER 142 142 51474 1 . LEU 143 143 51474 1 . VAL 144 144 51474 1 . ASN 145 145 51474 1 . LYS 146 146 51474 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 51474 _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 . 1351 organism . 'Enterococcus faecalis' 'Enterococcus faecalis' . . Bacteria . Enterococcus faecalis . . . . . . . . . . . . . 51474 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 51474 _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 . . . plasmid . . pet21b . . . 51474 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51474 _Sample.ID 1 _Sample.Name 'tirE CC' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'labeling source: 15N ammonium chloride, and 13C glucose' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 'tirE CC' '[U-13C; U-15N]' . . 1 $entity_1 . . 600 . . uM . . . . 51474 1 2 D2O '[U-100% 2H]' . . . . . . 8 . . % . . . . 51474 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51474 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51474 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 51474 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'physiological condition' _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 51474 1 pH 6.5 . pH 51474 1 pressure 1 . atm 51474 1 temperature 298 . K 51474 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51474 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51474 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 51474 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800M Cyro Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 51474 _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 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51474 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51474 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51474 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51474 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 51474 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'tirE reference' _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 TMS 'methyl carbons' . . . . ppm 0 external direct 1 . . . . . 51474 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51474 1 N 15 nitromethane nitrogen . . . . ppm 63 external direct 1 . . . . . 51474 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 51474 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'tirE CC' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 51474 1 2 '3D HNCACB' . . . 51474 1 3 '3D HN(CO)CACB' . . . 51474 1 4 '3D HNCO' . . . 51474 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 . . 51474 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 ILE C C 13 179.6503 . . . . . . . . 3 I CO . 51474 1 2 . 1 . 1 4 4 ASN H H 1 8.6706 . . . . . . . . 4 N HN . 51474 1 3 . 1 . 1 4 4 ASN C C 13 178.3926 . . . . . . . . 4 N CO . 51474 1 4 . 1 . 1 4 4 ASN CA C 13 57.4616 . . . . . . . . 4 N CA . 51474 1 5 . 1 . 1 4 4 ASN CB C 13 41.3697 . . . . . . . . 4 N CB . 51474 1 6 . 1 . 1 4 4 ASN N N 15 120.7534 . . . . . . . . 4 N N . 51474 1 7 . 1 . 1 5 5 SER H H 1 7.9036 . . . . . . . . 5 S HN . 51474 1 8 . 1 . 1 5 5 SER C C 13 177.4271 . . . . . . . . 5 S CO . 51474 1 9 . 1 . 1 5 5 SER CA C 13 60.9420 . . . . . . . . 5 S CA . 51474 1 10 . 1 . 1 5 5 SER CB C 13 62.6030 . . . . . . . . 5 S CB . 51474 1 11 . 1 . 1 5 5 SER N N 15 114.9713 . . . . . . . . 5 S N . 51474 1 12 . 1 . 1 6 6 LEU H H 1 8.1771 . . . . . . . . 6 L HN . 51474 1 13 . 1 . 1 6 6 LEU C C 13 178.7537 . . . . . . . . 6 L CO . 51474 1 14 . 1 . 1 6 6 LEU CA C 13 57.6740 . . . . . . . . 6 L CA . 51474 1 15 . 1 . 1 6 6 LEU CB C 13 41.7254 . . . . . . . . 6 L CB . 51474 1 16 . 1 . 1 6 6 LEU N N 15 124.0399 . . . . . . . . 6 L N . 51474 1 17 . 1 . 1 7 7 GLN H H 1 8.6006 . . . . . . . . 7 Q HN . 51474 1 18 . 1 . 1 7 7 GLN C C 13 179.5644 . . . . . . . . 7 Q CO . 51474 1 19 . 1 . 1 7 7 GLN CA C 13 58.8124 . . . . . . . . 7 Q CA . 51474 1 20 . 1 . 1 7 7 GLN CB C 13 27.6780 . . . . . . . . 7 Q CB . 51474 1 21 . 1 . 1 7 7 GLN N N 15 118.3436 . . . . . . . . 7 Q N . 51474 1 22 . 1 . 1 8 8 GLN H H 1 7.9760 . . . . . . . . 8 Q HN . 51474 1 23 . 1 . 1 8 8 GLN C C 13 178.8374 . . . . . . . . 8 Q CO . 51474 1 24 . 1 . 1 8 8 GLN CA C 13 58.3548 . . . . . . . . 8 Q CA . 51474 1 25 . 1 . 1 8 8 GLN CB C 13 27.3136 . . . . . . . . 8 Q CB . 51474 1 26 . 1 . 1 8 8 GLN N N 15 120.2056 . . . . . . . . 8 Q N . 51474 1 27 . 1 . 1 9 9 LYS H H 1 7.8341 . . . . . . . . 9 K HN . 51474 1 28 . 1 . 1 9 9 LYS C C 13 178.4052 . . . . . . . . 9 K CO . 51474 1 29 . 1 . 1 9 9 LYS CA C 13 58.0920 . . . . . . . . 9 K CA . 51474 1 30 . 1 . 1 9 9 LYS CB C 13 30.7894 . . . . . . . . 9 K CB . 51474 1 31 . 1 . 1 9 9 LYS N N 15 121.9925 . . . . . . . . 9 K N . 51474 1 32 . 1 . 1 10 10 GLU H H 1 8.4792 . . . . . . . . 10 E HN . 51474 1 33 . 1 . 1 10 10 GLU C C 13 177.2010 . . . . . . . . 10 E CO . 51474 1 34 . 1 . 1 10 10 GLU CA C 13 59.5502 . . . . . . . . 10 E CA . 51474 1 35 . 1 . 1 10 10 GLU CB C 13 29.0053 . . . . . . . . 10 E CB . 51474 1 36 . 1 . 1 10 10 GLU N N 15 120.8556 . . . . . . . . 10 E N . 51474 1 37 . 1 . 1 11 11 LYS H H 1 7.6697 . . . . . . . . 11 K HN . 51474 1 38 . 1 . 1 11 11 LYS C C 13 179.6794 . . . . . . . . 11 K CO . 51474 1 39 . 1 . 1 11 11 LYS CA C 13 59.3557 . . . . . . . . 11 K CA . 51474 1 40 . 1 . 1 11 11 LYS CB C 13 31.4715 . . . . . . . . 11 K CB . 51474 1 41 . 1 . 1 11 11 LYS N N 15 116.9159 . . . . . . . . 11 K N . 51474 1 42 . 1 . 1 12 12 SER H H 1 7.9771 . . . . . . . . 12 S HN . 51474 1 43 . 1 . 1 12 12 SER C C 13 176.5479 . . . . . . . . 12 S CO . 51474 1 44 . 1 . 1 12 12 SER CA C 13 61.1833 . . . . . . . . 12 S CA . 51474 1 45 . 1 . 1 12 12 SER CB C 13 62.7196 . . . . . . . . 12 S CB . 51474 1 46 . 1 . 1 12 12 SER N N 15 116.3569 . . . . . . . . 12 S N . 51474 1 47 . 1 . 1 13 13 LEU H H 1 8.3649 . . . . . . . . 13 L HN . 51474 1 48 . 1 . 1 13 13 LEU C C 13 179.4954 . . . . . . . . 13 L CO . 51474 1 49 . 1 . 1 13 13 LEU CA C 13 57.6164 . . . . . . . . 13 L CA . 51474 1 50 . 1 . 1 13 13 LEU CB C 13 42.4129 . . . . . . . . 13 L CB . 51474 1 51 . 1 . 1 13 13 LEU N N 15 123.2461 . . . . . . . . 13 L N . 51474 1 52 . 1 . 1 14 14 LEU H H 1 8.3858 . . . . . . . . 14 L HN . 51474 1 53 . 1 . 1 14 14 LEU C C 13 180.3755 . . . . . . . . 14 L CO . 51474 1 54 . 1 . 1 14 14 LEU CA C 13 58.0661 . . . . . . . . 14 L CA . 51474 1 55 . 1 . 1 14 14 LEU CB C 13 40.5535 . . . . . . . . 14 L CB . 51474 1 56 . 1 . 1 14 14 LEU N N 15 119.3227 . . . . . . . . 14 L N . 51474 1 57 . 1 . 1 15 15 SER H H 1 7.7345 . . . . . . . . 15 S HN . 51474 1 58 . 1 . 1 15 15 SER C C 13 177.2452 . . . . . . . . 15 S CO . 51474 1 59 . 1 . 1 15 15 SER CA C 13 61.0000 . . . . . . . . 15 S CA . 51474 1 60 . 1 . 1 15 15 SER CB C 13 62.2953 . . . . . . . . 15 S CB . 51474 1 61 . 1 . 1 15 15 SER N N 15 115.6615 . . . . . . . . 15 S N . 51474 1 62 . 1 . 1 16 16 ASP H H 1 8.4199 . . . . . . . . 16 D HN . 51474 1 63 . 1 . 1 16 16 ASP C C 13 179.1282 . . . . . . . . 16 D CO . 51474 1 64 . 1 . 1 16 16 ASP CA C 13 56.9577 . . . . . . . . 16 D CA . 51474 1 65 . 1 . 1 16 16 ASP CB C 13 40.0819 . . . . . . . . 16 D CB . 51474 1 66 . 1 . 1 16 16 ASP N N 15 123.7752 . . . . . . . . 16 D N . 51474 1 67 . 1 . 1 17 17 ILE H H 1 8.5964 . . . . . . . . 17 I HN . 51474 1 68 . 1 . 1 17 17 ILE C C 13 177.0063 . . . . . . . . 17 I CO . 51474 1 69 . 1 . 1 17 17 ILE CA C 13 65.5383 . . . . . . . . 17 I CA . 51474 1 70 . 1 . 1 17 17 ILE CB C 13 37.4655 . . . . . . . . 17 I CB . 51474 1 71 . 1 . 1 17 17 ILE N N 15 121.3136 . . . . . . . . 17 I N . 51474 1 72 . 1 . 1 18 18 THR H H 1 8.0193 . . . . . . . . 18 T HN . 51474 1 73 . 1 . 1 18 18 THR C C 13 177.5657 . . . . . . . . 18 T CO . 51474 1 74 . 1 . 1 18 18 THR CA C 13 66.2937 . . . . . . . . 18 T CA . 51474 1 75 . 1 . 1 18 18 THR CB C 13 68.4014 . . . . . . . . 18 T CB . 51474 1 76 . 1 . 1 18 18 THR N N 15 117.0308 . . . . . . . . 18 T N . 51474 1 77 . 1 . 1 19 19 LYS H H 1 7.7950 . . . . . . . . 19 K HN . 51474 1 78 . 1 . 1 19 19 LYS C C 13 179.2461 . . . . . . . . 19 K CO . 51474 1 79 . 1 . 1 19 19 LYS CA C 13 59.3692 . . . . . . . . 19 K CA . 51474 1 80 . 1 . 1 19 19 LYS CB C 13 31.3669 . . . . . . . . 19 K CB . 51474 1 81 . 1 . 1 19 19 LYS N N 15 123.4615 . . . . . . . . 19 K N . 51474 1 82 . 1 . 1 20 20 LEU H H 1 8.2420 . . . . . . . . 20 L HN . 51474 1 83 . 1 . 1 20 20 LEU C C 13 179.4451 . . . . . . . . 20 L CO . 51474 1 84 . 1 . 1 20 20 LEU CA C 13 57.7140 . . . . . . . . 20 L CA . 51474 1 85 . 1 . 1 20 20 LEU CB C 13 41.7143 . . . . . . . . 20 L CB . 51474 1 86 . 1 . 1 20 20 LEU N N 15 121.2194 . . . . . . . . 20 L N . 51474 1 87 . 1 . 1 21 21 GLU H H 1 8.9814 . . . . . . . . 21 E HN . 51474 1 88 . 1 . 1 21 21 GLU C C 13 181.0802 . . . . . . . . 21 E CO . 51474 1 89 . 1 . 1 21 21 GLU CA C 13 59.6128 . . . . . . . . 21 E CA . 51474 1 90 . 1 . 1 21 21 GLU CB C 13 28.4804 . . . . . . . . 21 E CB . 51474 1 91 . 1 . 1 21 21 GLU N N 15 119.7053 . . . . . . . . 21 E N . 51474 1 92 . 1 . 1 22 22 GLY H H 1 7.9334 . . . . . . . . 22 G HN . 51474 1 93 . 1 . 1 22 22 GLY C C 13 176.6907 . . . . . . . . 22 G CO . 51474 1 94 . 1 . 1 22 22 GLY CA C 13 46.6702 . . . . . . . . 22 G CA . 51474 1 95 . 1 . 1 22 22 GLY N N 15 109.6726 . . . . . . . . 22 G N . 51474 1 96 . 1 . 1 23 23 ASP H H 1 8.5084 . . . . . . . . 23 D HN . 51474 1 97 . 1 . 1 23 23 ASP C C 13 179.0895 . . . . . . . . 23 D CO . 51474 1 98 . 1 . 1 23 23 ASP CA C 13 57.0527 . . . . . . . . 23 D CA . 51474 1 99 . 1 . 1 23 23 ASP CB C 13 39.3941 . . . . . . . . 23 D CB . 51474 1 100 . 1 . 1 23 23 ASP N N 15 125.6652 . . . . . . . . 23 D N . 51474 1 101 . 1 . 1 24 24 TYR H H 1 9.0190 . . . . . . . . 24 Y HN . 51474 1 102 . 1 . 1 24 24 TYR C C 13 177.2034 . . . . . . . . 24 Y CO . 51474 1 103 . 1 . 1 24 24 TYR CA C 13 62.1651 . . . . . . . . 24 Y CA . 51474 1 104 . 1 . 1 24 24 TYR CB C 13 37.5488 . . . . . . . . 24 Y CB . 51474 1 105 . 1 . 1 24 24 TYR N N 15 122.7060 . . . . . . . . 24 Y N . 51474 1 106 . 1 . 1 25 25 ALA H H 1 8.0717 . . . . . . . . 25 A HN . 51474 1 107 . 1 . 1 25 25 ALA C C 13 181.0154 . . . . . . . . 25 A CO . 51474 1 108 . 1 . 1 25 25 ALA CA C 13 54.6786 . . . . . . . . 25 A CA . 51474 1 109 . 1 . 1 25 25 ALA CB C 13 17.2488 . . . . . . . . 25 A CB . 51474 1 110 . 1 . 1 25 25 ALA N N 15 121.5563 . . . . . . . . 25 A N . 51474 1 111 . 1 . 1 26 26 ARG H H 1 8.0114 . . . . . . . . 26 R HN . 51474 1 112 . 1 . 1 26 26 ARG C C 13 179.7939 . . . . . . . . 26 R CO . 51474 1 113 . 1 . 1 26 26 ARG CA C 13 59.3674 . . . . . . . . 26 R CA . 51474 1 114 . 1 . 1 26 26 ARG CB C 13 29.3142 . . . . . . . . 26 R CB . 51474 1 115 . 1 . 1 26 26 ARG N N 15 118.9785 . . . . . . . . 26 R N . 51474 1 116 . 1 . 1 27 27 GLU H H 1 7.8590 . . . . . . . . 27 E HN . 51474 1 117 . 1 . 1 27 27 GLU C C 13 178.8330 . . . . . . . . 27 E CO . 51474 1 118 . 1 . 1 27 27 GLU CA C 13 58.2232 . . . . . . . . 27 E CA . 51474 1 119 . 1 . 1 27 27 GLU CB C 13 28.0956 . . . . . . . . 27 E CB . 51474 1 120 . 1 . 1 27 27 GLU N N 15 119.9693 . . . . . . . . 27 E N . 51474 1 121 . 1 . 1 28 28 GLN H H 1 8.1107 . . . . . . . . 28 Q HN . 51474 1 122 . 1 . 1 28 28 GLN C C 13 179.4077 . . . . . . . . 28 Q CO . 51474 1 123 . 1 . 1 28 28 GLN CA C 13 57.8415 . . . . . . . . 28 Q CA . 51474 1 124 . 1 . 1 28 28 GLN CB C 13 27.2885 . . . . . . . . 28 Q CB . 51474 1 125 . 1 . 1 28 28 GLN N N 15 116.9372 . . . . . . . . 28 Q N . 51474 1 126 . 1 . 1 29 29 LYS H H 1 7.5924 . . . . . . . . 29 K HN . 51474 1 127 . 1 . 1 29 29 LYS C C 13 178.6127 . . . . . . . . 29 K CO . 51474 1 128 . 1 . 1 29 29 LYS CA C 13 58.4893 . . . . . . . . 29 K CA . 51474 1 129 . 1 . 1 29 29 LYS CB C 13 31.1301 . . . . . . . . 29 K CB . 51474 1 130 . 1 . 1 29 29 LYS N N 15 121.2403 . . . . . . . . 29 K N . 51474 1 131 . 1 . 1 30 30 LYS H H 1 7.4186 . . . . . . . . 30 K HN . 51474 1 132 . 1 . 1 30 30 LYS C C 13 180.2502 . . . . . . . . 30 K CO . 51474 1 133 . 1 . 1 30 30 LYS CA C 13 59.6411 . . . . . . . . 30 K CA . 51474 1 134 . 1 . 1 30 30 LYS CB C 13 31.1600 . . . . . . . . 30 K CB . 51474 1 135 . 1 . 1 30 30 LYS N N 15 120.5732 . . . . . . . . 30 K N . 51474 1 136 . 1 . 1 31 31 ILE H H 1 8.0420 . . . . . . . . 31 I HN . 51474 1 137 . 1 . 1 31 31 ILE C C 13 177.4337 . . . . . . . . 31 I CO . 51474 1 138 . 1 . 1 31 31 ILE CA C 13 65.4286 . . . . . . . . 31 I CA . 51474 1 139 . 1 . 1 31 31 ILE CB C 13 38.0144 . . . . . . . . 31 I CB . 51474 1 140 . 1 . 1 31 31 ILE N N 15 121.3088 . . . . . . . . 31 I N . 51474 1 141 . 1 . 1 32 32 ALA H H 1 7.7111 . . . . . . . . 32 A HN . 51474 1 142 . 1 . 1 32 32 ALA C C 13 180.9656 . . . . . . . . 32 A CO . 51474 1 143 . 1 . 1 32 32 ALA CA C 13 54.5687 . . . . . . . . 32 A CA . 51474 1 144 . 1 . 1 32 32 ALA CB C 13 17.1590 . . . . . . . . 32 A CB . 51474 1 145 . 1 . 1 32 32 ALA N N 15 121.6448 . . . . . . . . 32 A N . 51474 1 146 . 1 . 1 33 33 ASN H H 1 8.1638 . . . . . . . . 33 N HN . 51474 1 147 . 1 . 1 33 33 ASN C C 13 178.3221 . . . . . . . . 33 N CO . 51474 1 148 . 1 . 1 33 33 ASN CA C 13 55.5621 . . . . . . . . 33 N CA . 51474 1 149 . 1 . 1 33 33 ASN CB C 13 37.8097 . . . . . . . . 33 N CB . 51474 1 150 . 1 . 1 33 33 ASN N N 15 117.8576 . . . . . . . . 33 N N . 51474 1 151 . 1 . 1 34 34 SER H H 1 8.4121 . . . . . . . . 34 S HN . 51474 1 152 . 1 . 1 34 34 SER CA C 13 62.4833 . . . . . . . . 34 S CA . 51474 1 153 . 1 . 1 34 34 SER CB C 13 63.7311 . . . . . . . . 34 S CB . 51474 1 154 . 1 . 1 34 34 SER N N 15 118.9350 . . . . . . . . 34 S N . 51474 1 155 . 1 . 1 38 38 ILE C C 13 178.0201 . . . . . . . . 38 I CO . 51474 1 156 . 1 . 1 39 39 ALA H H 1 8.0029 . . . . . . . . 39 A HN . 51474 1 157 . 1 . 1 39 39 ALA C C 13 180.4483 . . . . . . . . 39 A CO . 51474 1 158 . 1 . 1 39 39 ALA CA C 13 54.8808 . . . . . . . . 39 A CA . 51474 1 159 . 1 . 1 39 39 ALA CB C 13 17.3033 . . . . . . . . 39 A CB . 51474 1 160 . 1 . 1 39 39 ALA N N 15 125.0948 . . . . . . . . 39 A N . 51474 1 161 . 1 . 1 40 40 ASP H H 1 8.3896 . . . . . . . . 40 D HN . 51474 1 162 . 1 . 1 40 40 ASP C C 13 179.0589 . . . . . . . . 40 D CO . 51474 1 163 . 1 . 1 40 40 ASP CA C 13 56.8308 . . . . . . . . 40 D CA . 51474 1 164 . 1 . 1 40 40 ASP CB C 13 40.3531 . . . . . . . . 40 D CB . 51474 1 165 . 1 . 1 40 40 ASP N N 15 119.8125 . . . . . . . . 40 D N . 51474 1 166 . 1 . 1 41 41 SER H H 1 8.3164 . . . . . . . . 41 S HN . 51474 1 167 . 1 . 1 41 41 SER CA C 13 61.5722 . . . . . . . . 41 S CA . 51474 1 168 . 1 . 1 41 41 SER CB C 13 63.3861 . . . . . . . . 41 S CB . 51474 1 169 . 1 . 1 41 41 SER N N 15 117.3011 . . . . . . . . 41 S N . 51474 1 170 . 1 . 1 49 49 LYS C C 13 176.0858 . . . . . . . . 49 K CO . 51474 1 171 . 1 . 1 49 49 LYS CA C 13 55.4289 . . . . . . . . 49 K CA . 51474 1 172 . 1 . 1 49 49 LYS CB C 13 32.5849 . . . . . . . . 49 K CB . 51474 1 173 . 1 . 1 50 50 SER H H 1 8.2937 . . . . . . . . 50 S HN . 51474 1 174 . 1 . 1 50 50 SER C C 13 175.2320 . . . . . . . . 50 S CO . 51474 1 175 . 1 . 1 50 50 SER CA C 13 57.7802 . . . . . . . . 50 S CA . 51474 1 176 . 1 . 1 50 50 SER CB C 13 64.0356 . . . . . . . . 50 S CB . 51474 1 177 . 1 . 1 50 50 SER N N 15 117.7413 . . . . . . . . 50 S N . 51474 1 178 . 1 . 1 51 51 ILE H H 1 8.5256 . . . . . . . . 51 I HN . 51474 1 179 . 1 . 1 51 51 ILE C C 13 177.3115 . . . . . . . . 51 I CO . 51474 1 180 . 1 . 1 51 51 ILE CA C 13 63.7059 . . . . . . . . 51 I CA . 51474 1 181 . 1 . 1 51 51 ILE CB C 13 36.5650 . . . . . . . . 51 I CB . 51474 1 182 . 1 . 1 51 51 ILE N N 15 122.9475 . . . . . . . . 51 I N . 51474 1 183 . 1 . 1 52 52 SER H H 1 8.3466 . . . . . . . . 52 S HN . 51474 1 184 . 1 . 1 52 52 SER C C 13 177.6257 . . . . . . . . 52 S CO . 51474 1 185 . 1 . 1 52 52 SER CA C 13 55.7846 . . . . . . . . 52 S CA . 51474 1 186 . 1 . 1 52 52 SER N N 15 118.8214 . . . . . . . . 52 S N . 51474 1 187 . 1 . 1 68 68 SER C C 13 176.9132 . . . . . . . . 68 S CO . 51474 1 188 . 1 . 1 68 68 SER CB C 13 63.0295 . . . . . . . . 68 S CB . 51474 1 189 . 1 . 1 69 69 LEU H H 1 8.0483 . . . . . . . . 69 L HN . 51474 1 190 . 1 . 1 69 69 LEU C C 13 179.7879 . . . . . . . . 69 L CO . 51474 1 191 . 1 . 1 69 69 LEU CA C 13 57.6683 . . . . . . . . 69 L CA . 51474 1 192 . 1 . 1 69 69 LEU CB C 13 40.5794 . . . . . . . . 69 L CB . 51474 1 193 . 1 . 1 69 69 LEU N N 15 120.7931 . . . . . . . . 69 L N . 51474 1 194 . 1 . 1 70 70 ALA H H 1 7.8808 . . . . . . . . 70 A HN . 51474 1 195 . 1 . 1 70 70 ALA C C 13 181.6450 . . . . . . . . 70 A CO . 51474 1 196 . 1 . 1 70 70 ALA CA C 13 54.5936 . . . . . . . . 70 A CA . 51474 1 197 . 1 . 1 70 70 ALA CB C 13 17.2040 . . . . . . . . 70 A CB . 51474 1 198 . 1 . 1 70 70 ALA N N 15 122.2770 . . . . . . . . 70 A N . 51474 1 199 . 1 . 1 71 71 SER H H 1 8.2642 . . . . . . . . 71 S HN . 51474 1 200 . 1 . 1 71 71 SER CA C 13 62.5121 . . . . . . . . 71 S CA . 51474 1 201 . 1 . 1 71 71 SER N N 15 117.3942 . . . . . . . . 71 S N . 51474 1 202 . 1 . 1 75 75 SER C C 13 175.5902 . . . . . . . . 75 S CO . 51474 1 203 . 1 . 1 75 75 SER CB C 13 62.7013 . . . . . . . . 75 S CB . 51474 1 204 . 1 . 1 76 76 ALA H H 1 7.7792 . . . . . . . . 76 A HN . 51474 1 205 . 1 . 1 76 76 ALA C C 13 180.8434 . . . . . . . . 76 A CO . 51474 1 206 . 1 . 1 76 76 ALA CA C 13 54.8971 . . . . . . . . 76 A CA . 51474 1 207 . 1 . 1 76 76 ALA CB C 13 17.0660 . . . . . . . . 76 A CB . 51474 1 208 . 1 . 1 76 76 ALA N N 15 125.0727 . . . . . . . . 76 A N . 51474 1 209 . 1 . 1 77 77 THR H H 1 7.9848 . . . . . . . . 77 T HN . 51474 1 210 . 1 . 1 77 77 THR C C 13 177.1418 . . . . . . . . 77 T CO . 51474 1 211 . 1 . 1 77 77 THR CA C 13 65.8816 . . . . . . . . 77 T CA . 51474 1 212 . 1 . 1 77 77 THR CB C 13 68.1092 . . . . . . . . 77 T CB . 51474 1 213 . 1 . 1 77 77 THR N N 15 117.6894 . . . . . . . . 77 T N . 51474 1 214 . 1 . 1 78 78 ILE H H 1 8.5631 . . . . . . . . 78 I HN . 51474 1 215 . 1 . 1 78 78 ILE C C 13 177.9162 . . . . . . . . 78 I CO . 51474 1 216 . 1 . 1 78 78 ILE CA C 13 65.6002 . . . . . . . . 78 I CA . 51474 1 217 . 1 . 1 78 78 ILE CB C 13 37.7223 . . . . . . . . 78 I CB . 51474 1 218 . 1 . 1 78 78 ILE N N 15 124.0988 . . . . . . . . 78 I N . 51474 1 219 . 1 . 1 79 79 SER H H 1 8.8009 . . . . . . . . 79 S HN . 51474 1 220 . 1 . 1 79 79 SER CA C 13 61.8639 . . . . . . . . 79 S CA . 51474 1 221 . 1 . 1 79 79 SER N N 15 115.0711 . . . . . . . . 79 S N . 51474 1 222 . 1 . 1 80 80 SER C C 13 177.1404 . . . . . . . . 80 S CO . 51474 1 223 . 1 . 1 80 80 SER CA C 13 60.8993 . . . . . . . . 80 S CA . 51474 1 224 . 1 . 1 80 80 SER CB C 13 62.4278 . . . . . . . . 80 S CB . 51474 1 225 . 1 . 1 81 81 LYS H H 1 7.9050 . . . . . . . . 81 K HN . 51474 1 226 . 1 . 1 81 81 LYS C C 13 179.3288 . . . . . . . . 81 K CO . 51474 1 227 . 1 . 1 81 81 LYS CA C 13 59.4199 . . . . . . . . 81 K CA . 51474 1 228 . 1 . 1 81 81 LYS CB C 13 32.0802 . . . . . . . . 81 K CB . 51474 1 229 . 1 . 1 81 81 LYS N N 15 123.8726 . . . . . . . . 81 K N . 51474 1 230 . 1 . 1 82 82 LEU H H 1 8.8216 . . . . . . . . 82 L HN . 51474 1 231 . 1 . 1 82 82 LEU C C 13 178.0379 . . . . . . . . 82 L CO . 51474 1 232 . 1 . 1 82 82 LEU CA C 13 57.7583 . . . . . . . . 82 L CA . 51474 1 233 . 1 . 1 82 82 LEU CB C 13 41.5382 . . . . . . . . 82 L CB . 51474 1 234 . 1 . 1 82 82 LEU N N 15 121.2134 . . . . . . . . 82 L N . 51474 1 235 . 1 . 1 83 83 ALA H H 1 7.8635 . . . . . . . . 83 A HN . 51474 1 236 . 1 . 1 83 83 ALA C C 13 181.2302 . . . . . . . . 83 A CO . 51474 1 237 . 1 . 1 83 83 ALA CA C 13 54.8883 . . . . . . . . 83 A CA . 51474 1 238 . 1 . 1 83 83 ALA CB C 13 17.0545 . . . . . . . . 83 A CB . 51474 1 239 . 1 . 1 83 83 ALA N N 15 120.8285 . . . . . . . . 83 A N . 51474 1 240 . 1 . 1 84 84 LYS H H 1 7.4750 . . . . . . . . 84 K HN . 51474 1 241 . 1 . 1 84 84 LYS C C 13 179.6701 . . . . . . . . 84 K CO . 51474 1 242 . 1 . 1 84 84 LYS CA C 13 59.1973 . . . . . . . . 84 K CA . 51474 1 243 . 1 . 1 84 84 LYS CB C 13 31.5556 . . . . . . . . 84 K CB . 51474 1 244 . 1 . 1 84 84 LYS N N 15 119.2291 . . . . . . . . 84 K N . 51474 1 245 . 1 . 1 85 85 LYS H H 1 8.3113 . . . . . . . . 85 K HN . 51474 1 246 . 1 . 1 85 85 LYS C C 13 179.0296 . . . . . . . . 85 K CO . 51474 1 247 . 1 . 1 85 85 LYS CA C 13 57.9059 . . . . . . . . 85 K CA . 51474 1 248 . 1 . 1 85 85 LYS CB C 13 31.8162 . . . . . . . . 85 K CB . 51474 1 249 . 1 . 1 85 85 LYS N N 15 120.1575 . . . . . . . . 85 K N . 51474 1 250 . 1 . 1 86 86 ARG H H 1 8.6597 . . . . . . . . 86 R HN . 51474 1 251 . 1 . 1 86 86 ARG C C 13 179.8643 . . . . . . . . 86 R CO . 51474 1 252 . 1 . 1 86 86 ARG CA C 13 59.8775 . . . . . . . . 86 R CA . 51474 1 253 . 1 . 1 86 86 ARG CB C 13 28.8345 . . . . . . . . 86 R CB . 51474 1 254 . 1 . 1 86 86 ARG N N 15 118.2704 . . . . . . . . 86 R N . 51474 1 255 . 1 . 1 87 87 LYS H H 1 7.5771 . . . . . . . . 87 K HN . 51474 1 256 . 1 . 1 87 87 LYS C C 13 178.8983 . . . . . . . . 87 K CO . 51474 1 257 . 1 . 1 87 87 LYS CA C 13 58.9163 . . . . . . . . 87 K CA . 51474 1 258 . 1 . 1 87 87 LYS CB C 13 31.1426 . . . . . . . . 87 K CB . 51474 1 259 . 1 . 1 87 87 LYS N N 15 122.8423 . . . . . . . . 87 K N . 51474 1 260 . 1 . 1 88 88 GLU H H 1 7.9851 . . . . . . . . 88 E HN . 51474 1 261 . 1 . 1 88 88 GLU C C 13 179.3546 . . . . . . . . 88 E CO . 51474 1 262 . 1 . 1 88 88 GLU CA C 13 59.0084 . . . . . . . . 88 E CA . 51474 1 263 . 1 . 1 88 88 GLU CB C 13 28.9992 . . . . . . . . 88 E CB . 51474 1 264 . 1 . 1 88 88 GLU N N 15 121.5125 . . . . . . . . 88 E N . 51474 1 265 . 1 . 1 89 89 LEU H H 1 8.6058 . . . . . . . . 89 L HN . 51474 1 266 . 1 . 1 89 89 LEU C C 13 178.3378 . . . . . . . . 89 L CO . 51474 1 267 . 1 . 1 89 89 LEU CA C 13 57.3851 . . . . . . . . 89 L CA . 51474 1 268 . 1 . 1 89 89 LEU CB C 13 40.4379 . . . . . . . . 89 L CB . 51474 1 269 . 1 . 1 89 89 LEU N N 15 120.3458 . . . . . . . . 89 L N . 51474 1 270 . 1 . 1 90 90 GLY H H 1 7.9833 . . . . . . . . 90 G HN . 51474 1 271 . 1 . 1 90 90 GLY C C 13 176.3224 . . . . . . . . 90 G CO . 51474 1 272 . 1 . 1 90 90 GLY CA C 13 46.8611 . . . . . . . . 90 G CA . 51474 1 273 . 1 . 1 90 90 GLY N N 15 106.8829 . . . . . . . . 90 G N . 51474 1 274 . 1 . 1 91 91 ASP H H 1 7.7129 . . . . . . . . 91 D HN . 51474 1 275 . 1 . 1 91 91 ASP C C 13 179.2336 . . . . . . . . 91 D CO . 51474 1 276 . 1 . 1 91 91 ASP CA C 13 56.9046 . . . . . . . . 91 D CA . 51474 1 277 . 1 . 1 91 91 ASP CB C 13 40.0279 . . . . . . . . 91 D CB . 51474 1 278 . 1 . 1 91 91 ASP N N 15 121.6791 . . . . . . . . 91 D N . 51474 1 279 . 1 . 1 92 92 ILE H H 1 7.9636 . . . . . . . . 92 I HN . 51474 1 280 . 1 . 1 92 92 ILE C C 13 177.8311 . . . . . . . . 92 I CO . 51474 1 281 . 1 . 1 92 92 ILE CA C 13 62.4066 . . . . . . . . 92 I CA . 51474 1 282 . 1 . 1 92 92 ILE CB C 13 35.6958 . . . . . . . . 92 I CB . 51474 1 283 . 1 . 1 92 92 ILE N N 15 121.8610 . . . . . . . . 92 I N . 51474 1 284 . 1 . 1 93 93 GLN H H 1 8.6672 . . . . . . . . 93 Q HN . 51474 1 285 . 1 . 1 93 93 GLN C C 13 179.9748 . . . . . . . . 93 Q CO . 51474 1 286 . 1 . 1 93 93 GLN CA C 13 59.6236 . . . . . . . . 93 Q CA . 51474 1 287 . 1 . 1 93 93 GLN CB C 13 26.3871 . . . . . . . . 93 Q CB . 51474 1 288 . 1 . 1 93 93 GLN N N 15 119.5248 . . . . . . . . 93 Q N . 51474 1 289 . 1 . 1 94 94 VAL H H 1 8.0011 . . . . . . . . 94 V HN . 51474 1 290 . 1 . 1 94 94 VAL C C 13 178.9742 . . . . . . . . 94 V CO . 51474 1 291 . 1 . 1 94 94 VAL CA C 13 66.0359 . . . . . . . . 94 V CA . 51474 1 292 . 1 . 1 94 94 VAL CB C 13 30.8592 . . . . . . . . 94 V CB . 51474 1 293 . 1 . 1 94 94 VAL N N 15 122.2680 . . . . . . . . 94 V N . 51474 1 294 . 1 . 1 95 95 LYS H H 1 7.6092 . . . . . . . . 95 K HN . 51474 1 295 . 1 . 1 95 95 LYS C C 13 179.6443 . . . . . . . . 95 K CO . 51474 1 296 . 1 . 1 95 95 LYS CA C 13 59.6590 . . . . . . . . 95 K CA . 51474 1 297 . 1 . 1 95 95 LYS CB C 13 31.9996 . . . . . . . . 95 K CB . 51474 1 298 . 1 . 1 95 95 LYS N N 15 121.5975 . . . . . . . . 95 K N . 51474 1 299 . 1 . 1 96 96 LEU H H 1 8.6710 . . . . . . . . 96 L HN . 51474 1 300 . 1 . 1 96 96 LEU N N 15 120.7817 . . . . . . . . 96 L N . 51474 1 301 . 1 . 1 97 97 SER C C 13 176.9149 . . . . . . . . 97 S CO . 51474 1 302 . 1 . 1 97 97 SER CA C 13 60.8277 . . . . . . . . 97 S CA . 51474 1 303 . 1 . 1 97 97 SER CB C 13 62.5276 . . . . . . . . 97 S CB . 51474 1 304 . 1 . 1 98 98 LYS H H 1 7.8049 . . . . . . . . 98 K HN . 51474 1 305 . 1 . 1 98 98 LYS C C 13 178.4818 . . . . . . . . 98 K CO . 51474 1 306 . 1 . 1 98 98 LYS CA C 13 58.0947 . . . . . . . . 98 K CA . 51474 1 307 . 1 . 1 98 98 LYS CB C 13 31.4396 . . . . . . . . 98 K CB . 51474 1 308 . 1 . 1 98 98 LYS N N 15 121.5745 . . . . . . . . 98 K N . 51474 1 309 . 1 . 1 99 99 GLN H H 1 8.0543 . . . . . . . . 99 Q HN . 51474 1 310 . 1 . 1 99 99 GLN C C 13 177.5921 . . . . . . . . 99 Q CO . 51474 1 311 . 1 . 1 99 99 GLN CA C 13 57.0357 . . . . . . . . 99 Q CA . 51474 1 312 . 1 . 1 99 99 GLN CB C 13 27.5815 . . . . . . . . 99 Q CB . 51474 1 313 . 1 . 1 99 99 GLN N N 15 119.2345 . . . . . . . . 99 Q N . 51474 1 314 . 1 . 1 100 100 ARG H H 1 8.1956 . . . . . . . . 100 R HN . 51474 1 315 . 1 . 1 100 100 ARG C C 13 177.8012 . . . . . . . . 100 R CO . 51474 1 316 . 1 . 1 100 100 ARG CA C 13 58.0409 . . . . . . . . 100 R CA . 51474 1 317 . 1 . 1 100 100 ARG CB C 13 29.3720 . . . . . . . . 100 R CB . 51474 1 318 . 1 . 1 100 100 ARG N N 15 119.6753 . . . . . . . . 100 R N . 51474 1 319 . 1 . 1 101 101 THR H H 1 7.8101 . . . . . . . . 101 T HN . 51474 1 320 . 1 . 1 101 101 THR C C 13 175.7979 . . . . . . . . 101 T CO . 51474 1 321 . 1 . 1 101 101 THR CA C 13 64.0361 . . . . . . . . 101 T CA . 51474 1 322 . 1 . 1 101 101 THR CB C 13 68.7593 . . . . . . . . 101 T CB . 51474 1 323 . 1 . 1 101 101 THR N N 15 115.4740 . . . . . . . . 101 T N . 51474 1 324 . 1 . 1 102 102 ILE H H 1 7.8331 . . . . . . . . 102 I HN . 51474 1 325 . 1 . 1 102 102 ILE C C 13 177.4451 . . . . . . . . 102 I CO . 51474 1 326 . 1 . 1 102 102 ILE CA C 13 62.7608 . . . . . . . . 102 I CA . 51474 1 327 . 1 . 1 102 102 ILE CB C 13 37.5143 . . . . . . . . 102 I CB . 51474 1 328 . 1 . 1 102 102 ILE N N 15 123.2096 . . . . . . . . 102 I N . 51474 1 329 . 1 . 1 103 103 GLU H H 1 8.1680 . . . . . . . . 103 E HN . 51474 1 330 . 1 . 1 103 103 GLU C C 13 177.2758 . . . . . . . . 103 E CO . 51474 1 331 . 1 . 1 103 103 GLU CA C 13 57.3464 . . . . . . . . 103 E CA . 51474 1 332 . 1 . 1 103 103 GLU CB C 13 28.8796 . . . . . . . . 103 E CB . 51474 1 333 . 1 . 1 103 103 GLU N N 15 122.1408 . . . . . . . . 103 E N . 51474 1 334 . 1 . 1 104 104 ASN H H 1 8.1893 . . . . . . . . 104 N HN . 51474 1 335 . 1 . 1 104 104 ASN C C 13 176.3152 . . . . . . . . 104 N CO . 51474 1 336 . 1 . 1 104 104 ASN CA C 13 53.8857 . . . . . . . . 104 N CA . 51474 1 337 . 1 . 1 104 104 ASN CB C 13 38.1175 . . . . . . . . 104 N CB . 51474 1 338 . 1 . 1 104 104 ASN N N 15 119.0280 . . . . . . . . 104 N N . 51474 1 339 . 1 . 1 105 105 THR H H 1 8.0304 . . . . . . . . 105 T HN . 51474 1 340 . 1 . 1 105 105 THR C C 13 175.3500 . . . . . . . . 105 T CO . 51474 1 341 . 1 . 1 105 105 THR CA C 13 63.1129 . . . . . . . . 105 T CA . 51474 1 342 . 1 . 1 105 105 THR CB C 13 68.9926 . . . . . . . . 105 T CB . 51474 1 343 . 1 . 1 105 105 THR N N 15 114.9468 . . . . . . . . 105 T N . 51474 1 344 . 1 . 1 106 106 GLN H H 1 8.1236 . . . . . . . . 106 Q HN . 51474 1 345 . 1 . 1 106 106 GLN C C 13 176.4075 . . . . . . . . 106 Q CO . 51474 1 346 . 1 . 1 106 106 GLN CA C 13 56.5039 . . . . . . . . 106 Q CA . 51474 1 347 . 1 . 1 106 106 GLN CB C 13 27.9134 . . . . . . . . 106 Q CB . 51474 1 348 . 1 . 1 106 106 GLN N N 15 121.9034 . . . . . . . . 106 Q N . 51474 1 349 . 1 . 1 107 107 PHE H H 1 8.0151 . . . . . . . . 107 F HN . 51474 1 350 . 1 . 1 107 107 PHE CA C 13 58.2531 . . . . . . . . 107 F CA . 51474 1 351 . 1 . 1 107 107 PHE CB C 13 38.5624 . . . . . . . . 107 F CB . 51474 1 352 . 1 . 1 107 107 PHE N N 15 120.6295 . . . . . . . . 107 F N . 51474 1 353 . 1 . 1 108 108 GLN H H 1 8.0361 . . . . . . . . 108 Q HN . 51474 1 354 . 1 . 1 108 108 GLN C C 13 176.5223 . . . . . . . . 108 Q CO . 51474 1 355 . 1 . 1 108 108 GLN CA C 13 56.0706 . . . . . . . . 108 Q CA . 51474 1 356 . 1 . 1 108 108 GLN CB C 13 28.1178 . . . . . . . . 108 Q CB . 51474 1 357 . 1 . 1 108 108 GLN N N 15 120.6163 . . . . . . . . 108 Q N . 51474 1 358 . 1 . 1 109 109 LYS H H 1 8.0669 . . . . . . . . 109 K HN . 51474 1 359 . 1 . 1 109 109 LYS C C 13 176.8581 . . . . . . . . 109 K CO . 51474 1 360 . 1 . 1 109 109 LYS CA C 13 56.9798 . . . . . . . . 109 K CA . 51474 1 361 . 1 . 1 109 109 LYS CB C 13 31.8444 . . . . . . . . 109 K CB . 51474 1 362 . 1 . 1 109 109 LYS N N 15 121.7952 . . . . . . . . 109 K N . 51474 1 363 . 1 . 1 110 110 ASN H H 1 8.1842 . . . . . . . . 110 N HN . 51474 1 364 . 1 . 1 110 110 ASN C C 13 175.4090 . . . . . . . . 110 N CO . 51474 1 365 . 1 . 1 110 110 ASN CA C 13 53.2003 . . . . . . . . 110 N CA . 51474 1 366 . 1 . 1 110 110 ASN CB C 13 38.0020 . . . . . . . . 110 N CB . 51474 1 367 . 1 . 1 110 110 ASN N N 15 118.8594 . . . . . . . . 110 N N . 51474 1 368 . 1 . 1 111 111 LEU H H 1 7.9003 . . . . . . . . 111 L HN . 51474 1 369 . 1 . 1 111 111 LEU C C 13 177.5023 . . . . . . . . 111 L CO . 51474 1 370 . 1 . 1 111 111 LEU CA C 13 55.2213 . . . . . . . . 111 L CA . 51474 1 371 . 1 . 1 111 111 LEU CB C 13 41.1719 . . . . . . . . 111 L CB . 51474 1 372 . 1 . 1 111 111 LEU N N 15 122.7549 . . . . . . . . 111 L N . 51474 1 373 . 1 . 1 112 112 LYS H H 1 8.0045 . . . . . . . . 112 K HN . 51474 1 374 . 1 . 1 112 112 LYS C C 13 176.5567 . . . . . . . . 112 K CO . 51474 1 375 . 1 . 1 112 112 LYS CA C 13 55.2302 . . . . . . . . 112 K CA . 51474 1 376 . 1 . 1 112 112 LYS CB C 13 31.7801 . . . . . . . . 112 K CB . 51474 1 377 . 1 . 1 112 112 LYS N N 15 121.7924 . . . . . . . . 112 K N . 51474 1 378 . 1 . 1 113 113 LYS H H 1 8.0779 . . . . . . . . 113 K HN . 51474 1 379 . 1 . 1 113 113 LYS C C 13 176.7100 . . . . . . . . 113 K CO . 51474 1 380 . 1 . 1 113 113 LYS CA C 13 56.0630 . . . . . . . . 113 K CA . 51474 1 381 . 1 . 1 113 113 LYS CB C 13 31.9282 . . . . . . . . 113 K CB . 51474 1 382 . 1 . 1 113 113 LYS N N 15 122.9044 . . . . . . . . 113 K N . 51474 1 383 . 1 . 1 114 114 THR H H 1 7.9280 . . . . . . . . 114 T HN . 51474 1 384 . 1 . 1 114 114 THR C C 13 174.1938 . . . . . . . . 114 T CO . 51474 1 385 . 1 . 1 114 114 THR CA C 13 61.5777 . . . . . . . . 114 T CA . 51474 1 386 . 1 . 1 114 114 THR CB C 13 69.3255 . . . . . . . . 114 T CB . 51474 1 387 . 1 . 1 114 114 THR N N 15 115.4600 . . . . . . . . 114 T N . 51474 1 388 . 1 . 1 115 115 TYR H H 1 8.0702 . . . . . . . . 115 Y HN . 51474 1 389 . 1 . 1 115 115 TYR C C 13 175.5163 . . . . . . . . 115 Y CO . 51474 1 390 . 1 . 1 115 115 TYR CA C 13 57.5157 . . . . . . . . 115 Y CA . 51474 1 391 . 1 . 1 115 115 TYR CB C 13 38.2275 . . . . . . . . 115 Y CB . 51474 1 392 . 1 . 1 115 115 TYR N N 15 122.2717 . . . . . . . . 115 Y N . 51474 1 393 . 1 . 1 116 116 ASP H H 1 8.2273 . . . . . . . . 116 D HN . 51474 1 394 . 1 . 1 116 116 ASP C C 13 176.6154 . . . . . . . . 116 D CO . 51474 1 395 . 1 . 1 116 116 ASP CA C 13 54.2138 . . . . . . . . 116 D CA . 51474 1 396 . 1 . 1 116 116 ASP CB C 13 40.6178 . . . . . . . . 116 D CB . 51474 1 397 . 1 . 1 116 116 ASP N N 15 122.0942 . . . . . . . . 116 D N . 51474 1 398 . 1 . 1 117 117 THR H H 1 7.9744 . . . . . . . . 117 T HN . 51474 1 399 . 1 . 1 117 117 THR C C 13 174.9415 . . . . . . . . 117 T CO . 51474 1 400 . 1 . 1 117 117 THR CA C 13 62.1810 . . . . . . . . 117 T CA . 51474 1 401 . 1 . 1 117 117 THR CB C 13 69.0231 . . . . . . . . 117 T CB . 51474 1 402 . 1 . 1 117 117 THR N N 15 114.7982 . . . . . . . . 117 T N . 51474 1 403 . 1 . 1 118 118 GLN H H 1 8.2408 . . . . . . . . 118 Q HN . 51474 1 404 . 1 . 1 118 118 GLN C C 13 176.3152 . . . . . . . . 118 Q CO . 51474 1 405 . 1 . 1 118 118 GLN CA C 13 55.9842 . . . . . . . . 118 Q CA . 51474 1 406 . 1 . 1 118 118 GLN CB C 13 28.2806 . . . . . . . . 118 Q CB . 51474 1 407 . 1 . 1 118 118 GLN N N 15 122.6076 . . . . . . . . 118 Q N . 51474 1 408 . 1 . 1 119 119 ILE H H 1 7.9141 . . . . . . . . 119 I HN . 51474 1 409 . 1 . 1 119 119 ILE C C 13 176.4681 . . . . . . . . 119 I CO . 51474 1 410 . 1 . 1 119 119 ILE CA C 13 61.0408 . . . . . . . . 119 I CA . 51474 1 411 . 1 . 1 119 119 ILE CB C 13 37.3616 . . . . . . . . 119 I CB . 51474 1 412 . 1 . 1 119 119 ILE N N 15 121.5476 . . . . . . . . 119 I N . 51474 1 413 . 1 . 1 120 120 MET H H 1 8.1363 . . . . . . . . 120 M HN . 51474 1 414 . 1 . 1 120 120 MET C C 13 176.1382 . . . . . . . . 120 M CO . 51474 1 415 . 1 . 1 120 120 MET CA C 13 55.2456 . . . . . . . . 120 M CA . 51474 1 416 . 1 . 1 120 120 MET CB C 13 31.7746 . . . . . . . . 120 M CB . 51474 1 417 . 1 . 1 120 120 MET N N 15 123.7761 . . . . . . . . 120 M N . 51474 1 418 . 1 . 1 121 121 LYS C C 13 176.7089 . . . . . . . . 121 K CO . 51474 1 419 . 1 . 1 121 121 LYS CA C 13 56.0656 . . . . . . . . 121 K CA . 51474 1 420 . 1 . 1 121 121 LYS CB C 13 31.8440 . . . . . . . . 121 K CB . 51474 1 421 . 1 . 1 122 122 ILE H H 1 7.9883 . . . . . . . . 122 I HN . 51474 1 422 . 1 . 1 122 122 ILE C C 13 176.4458 . . . . . . . . 122 I CO . 51474 1 423 . 1 . 1 122 122 ILE CA C 13 60.9615 . . . . . . . . 122 I CA . 51474 1 424 . 1 . 1 122 122 ILE CB C 13 37.6178 . . . . . . . . 122 I CB . 51474 1 425 . 1 . 1 122 122 ILE N N 15 122.6437 . . . . . . . . 122 I N . 51474 1 426 . 1 . 1 123 123 LYS H H 1 8.2140 . . . . . . . . 123 K HN . 51474 1 427 . 1 . 1 123 123 LYS C C 13 176.7602 . . . . . . . . 123 K CO . 51474 1 428 . 1 . 1 123 123 LYS CA C 13 56.2850 . . . . . . . . 123 K CA . 51474 1 429 . 1 . 1 123 123 LYS CB C 13 31.9806 . . . . . . . . 123 K CB . 51474 1 430 . 1 . 1 123 123 LYS N N 15 125.3327 . . . . . . . . 123 K N . 51474 1 431 . 1 . 1 124 124 GLU H H 1 8.3298 . . . . . . . . 124 E HN . 51474 1 432 . 1 . 1 124 124 GLU C C 13 176.8308 . . . . . . . . 124 E CO . 51474 1 433 . 1 . 1 124 124 GLU CA C 13 56.4734 . . . . . . . . 124 E CA . 51474 1 434 . 1 . 1 124 124 GLU CB C 13 29.3411 . . . . . . . . 124 E CB . 51474 1 435 . 1 . 1 124 124 GLU N N 15 122.7686 . . . . . . . . 124 E N . 51474 1 436 . 1 . 1 125 125 THR H H 1 8.0814 . . . . . . . . 125 T HN . 51474 1 437 . 1 . 1 125 125 THR C C 13 174.7311 . . . . . . . . 125 T CO . 51474 1 438 . 1 . 1 125 125 THR CA C 13 61.9090 . . . . . . . . 125 T CA . 51474 1 439 . 1 . 1 125 125 THR CB C 13 69.2341 . . . . . . . . 125 T CB . 51474 1 440 . 1 . 1 125 125 THR N N 15 115.6455 . . . . . . . . 125 T N . 51474 1 441 . 1 . 1 126 126 GLN H H 1 8.3338 . . . . . . . . 126 Q HN . 51474 1 442 . 1 . 1 126 126 GLN C C 13 176.2720 . . . . . . . . 126 Q CO . 51474 1 443 . 1 . 1 126 126 GLN CA C 13 55.5997 . . . . . . . . 126 Q CA . 51474 1 444 . 1 . 1 126 126 GLN CB C 13 28.4798 . . . . . . . . 126 Q CB . 51474 1 445 . 1 . 1 126 126 GLN N N 15 123.2473 . . . . . . . . 126 Q N . 51474 1 446 . 1 . 1 127 127 THR H H 1 8.0850 . . . . . . . . 127 T HN . 51474 1 447 . 1 . 1 127 127 THR C C 13 174.5340 . . . . . . . . 127 T CO . 51474 1 448 . 1 . 1 127 127 THR CA C 13 62.0017 . . . . . . . . 127 T CA . 51474 1 449 . 1 . 1 127 127 THR CB C 13 69.1817 . . . . . . . . 127 T CB . 51474 1 450 . 1 . 1 127 127 THR N N 15 116.2836 . . . . . . . . 127 T N . 51474 1 451 . 1 . 1 128 128 ALA H H 1 8.1970 . . . . . . . . 128 A HN . 51474 1 452 . 1 . 1 128 128 ALA C C 13 177.6449 . . . . . . . . 128 A CO . 51474 1 453 . 1 . 1 128 128 ALA CA C 13 52.4346 . . . . . . . . 128 A CA . 51474 1 454 . 1 . 1 128 128 ALA CB C 13 18.2355 . . . . . . . . 128 A CB . 51474 1 455 . 1 . 1 128 128 ALA N N 15 126.7323 . . . . . . . . 128 A N . 51474 1 456 . 1 . 1 129 129 ALA H H 1 8.0627 . . . . . . . . 129 A HN . 51474 1 457 . 1 . 1 129 129 ALA C C 13 177.9592 . . . . . . . . 129 A CO . 51474 1 458 . 1 . 1 129 129 ALA CA C 13 52.3675 . . . . . . . . 129 A CA . 51474 1 459 . 1 . 1 129 129 ALA CB C 13 18.2523 . . . . . . . . 129 A CB . 51474 1 460 . 1 . 1 129 129 ALA N N 15 123.0980 . . . . . . . . 129 A N . 51474 1 461 . 1 . 1 130 130 LEU H H 1 7.9642 . . . . . . . . 130 L HN . 51474 1 462 . 1 . 1 130 130 LEU C C 13 177.4789 . . . . . . . . 130 L CO . 51474 1 463 . 1 . 1 130 130 LEU CA C 13 54.8377 . . . . . . . . 130 L CA . 51474 1 464 . 1 . 1 130 130 LEU CB C 13 41.0920 . . . . . . . . 130 L CB . 51474 1 465 . 1 . 1 130 130 LEU N N 15 121.0813 . . . . . . . . 130 L N . 51474 1 466 . 1 . 1 131 131 GLN H H 1 8.1239 . . . . . . . . 131 Q HN . 51474 1 467 . 1 . 1 131 131 GLN C C 13 175.6527 . . . . . . . . 131 Q CO . 51474 1 468 . 1 . 1 131 131 GLN CA C 13 55.3759 . . . . . . . . 131 Q CA . 51474 1 469 . 1 . 1 131 131 GLN CB C 13 28.6106 . . . . . . . . 131 Q CB . 51474 1 470 . 1 . 1 131 131 GLN N N 15 120.5001 . . . . . . . . 131 Q N . 51474 1 471 . 1 . 1 132 132 ASN H H 1 8.3049 . . . . . . . . 132 N HN . 51474 1 472 . 1 . 1 132 132 ASN C C 13 175.0208 . . . . . . . . 132 N CO . 51474 1 473 . 1 . 1 132 132 ASN CA C 13 52.9130 . . . . . . . . 132 N CA . 51474 1 474 . 1 . 1 132 132 ASN CB C 13 38.2106 . . . . . . . . 132 N CB . 51474 1 475 . 1 . 1 132 132 ASN N N 15 119.9939 . . . . . . . . 132 N N . 51474 1 476 . 1 . 1 133 133 VAL H H 1 7.9593 . . . . . . . . 133 V HN . 51474 1 477 . 1 . 1 133 133 VAL C C 13 176.1514 . . . . . . . . 133 V CO . 51474 1 478 . 1 . 1 133 133 VAL CA C 13 61.9475 . . . . . . . . 133 V CA . 51474 1 479 . 1 . 1 133 133 VAL CB C 13 31.7839 . . . . . . . . 133 V CB . 51474 1 480 . 1 . 1 133 133 VAL N N 15 120.6366 . . . . . . . . 133 V N . 51474 1 481 . 1 . 1 134 134 GLN H H 1 8.3713 . . . . . . . . 134 Q HN . 51474 1 482 . 1 . 1 134 134 GLN C C 13 175.8633 . . . . . . . . 134 Q CO . 51474 1 483 . 1 . 1 134 134 GLN CA C 13 55.3660 . . . . . . . . 134 Q CA . 51474 1 484 . 1 . 1 134 134 GLN CB C 13 28.5182 . . . . . . . . 134 Q CB . 51474 1 485 . 1 . 1 134 134 GLN N N 15 124.4212 . . . . . . . . 134 Q N . 51474 1 486 . 1 . 1 135 135 SER H H 1 8.2092 . . . . . . . . 135 S HN . 51474 1 487 . 1 . 1 135 135 SER C C 13 174.1955 . . . . . . . . 135 S CO . 51474 1 488 . 1 . 1 135 135 SER CA C 13 58.0885 . . . . . . . . 135 S CA . 51474 1 489 . 1 . 1 135 135 SER CB C 13 63.6400 . . . . . . . . 135 S CB . 51474 1 490 . 1 . 1 135 135 SER N N 15 117.8028 . . . . . . . . 135 S N . 51474 1 491 . 1 . 1 136 136 GLU H H 1 8.3084 . . . . . . . . 136 E HN . 51474 1 492 . 1 . 1 136 136 GLU C C 13 176.0644 . . . . . . . . 136 E CO . 51474 1 493 . 1 . 1 136 136 GLU CA C 13 55.7741 . . . . . . . . 136 E CA . 51474 1 494 . 1 . 1 136 136 GLU CB C 13 29.4162 . . . . . . . . 136 E CB . 51474 1 495 . 1 . 1 136 136 GLU N N 15 122.9670 . . . . . . . . 136 E N . 51474 1 496 . 1 . 1 137 137 LEU H H 1 8.1960 . . . . . . . . 137 L HN . 51474 1 497 . 1 . 1 137 137 LEU C C 13 175.2464 . . . . . . . . 137 L CO . 51474 1 498 . 1 . 1 137 137 LEU CA C 13 52.5306 . . . . . . . . 137 L CA . 51474 1 499 . 1 . 1 137 137 LEU CB C 13 40.5738 . . . . . . . . 137 L CB . 51474 1 500 . 1 . 1 137 137 LEU N N 15 124.9342 . . . . . . . . 137 L N . 51474 1 501 . 1 . 1 138 138 PRO C C 13 176.6020 . . . . . . . . 138 P CO . 51474 1 502 . 1 . 1 138 138 PRO CA C 13 62.4878 . . . . . . . . 138 P CA . 51474 1 503 . 1 . 1 138 138 PRO CB C 13 31.1480 . . . . . . . . 138 P CB . 51474 1 504 . 1 . 1 139 139 ASN H H 1 8.3208 . . . . . . . . 139 N HN . 51474 1 505 . 1 . 1 139 139 ASN C C 13 174.4335 . . . . . . . . 139 N CO . 51474 1 506 . 1 . 1 139 139 ASN CA C 13 52.7322 . . . . . . . . 139 N CA . 51474 1 507 . 1 . 1 139 139 ASN CB C 13 38.4858 . . . . . . . . 139 N CB . 51474 1 508 . 1 . 1 139 139 ASN N N 15 119.1543 . . . . . . . . 139 N N . 51474 1 509 . 1 . 1 140 140 ASP H H 1 8.0301 . . . . . . . . 140 D HN . 51474 1 510 . 1 . 1 140 140 ASP C C 13 175.1470 . . . . . . . . 140 D CO . 51474 1 511 . 1 . 1 140 140 ASP CA C 13 51.3620 . . . . . . . . 140 D CA . 51474 1 512 . 1 . 1 140 140 ASP CB C 13 40.9191 . . . . . . . . 140 D CB . 51474 1 513 . 1 . 1 140 140 ASP N N 15 122.1525 . . . . . . . . 140 D N . 51474 1 514 . 1 . 1 141 141 PRO C C 13 177.4238 . . . . . . . . 141 P CO . 51474 1 515 . 1 . 1 141 141 PRO CA C 13 63.3530 . . . . . . . . 141 P CA . 51474 1 516 . 1 . 1 141 141 PRO CB C 13 31.1990 . . . . . . . . 141 P CB . 51474 1 517 . 1 . 1 142 142 SER H H 1 8.4017 . . . . . . . . 142 S HN . 51474 1 518 . 1 . 1 142 142 SER CA C 13 59.2072 . . . . . . . . 142 S CA . 51474 1 519 . 1 . 1 142 142 SER CB C 13 63.1828 . . . . . . . . 142 S CB . 51474 1 520 . 1 . 1 142 142 SER N N 15 115.4550 . . . . . . . . 142 S N . 51474 1 521 . 1 . 1 143 143 LEU H H 1 7.6889 . . . . . . . . 143 L HN . 51474 1 522 . 1 . 1 143 143 LEU C C 13 177.1719 . . . . . . . . 143 L CO . 51474 1 523 . 1 . 1 143 143 LEU CA C 13 54.7211 . . . . . . . . 143 L CA . 51474 1 524 . 1 . 1 143 143 LEU CB C 13 40.9569 . . . . . . . . 143 L CB . 51474 1 525 . 1 . 1 143 143 LEU N N 15 123.1126 . . . . . . . . 143 L N . 51474 1 526 . 1 . 1 144 144 VAL H H 1 7.6174 . . . . . . . . 144 V HN . 51474 1 527 . 1 . 1 144 144 VAL C C 13 175.6928 . . . . . . . . 144 V CO . 51474 1 528 . 1 . 1 144 144 VAL CA C 13 61.9247 . . . . . . . . 144 V CA . 51474 1 529 . 1 . 1 144 144 VAL CB C 13 31.8134 . . . . . . . . 144 V CB . 51474 1 530 . 1 . 1 144 144 VAL N N 15 119.7534 . . . . . . . . 144 V N . 51474 1 531 . 1 . 1 145 145 ASN H H 1 8.2885 . . . . . . . . 145 N HN . 51474 1 532 . 1 . 1 145 145 ASN C C 13 173.9263 . . . . . . . . 145 N CO . 51474 1 533 . 1 . 1 145 145 ASN CA C 13 52.9013 . . . . . . . . 145 N CA . 51474 1 534 . 1 . 1 145 145 ASN CB C 13 38.3675 . . . . . . . . 145 N CB . 51474 1 535 . 1 . 1 145 145 ASN N N 15 122.7861 . . . . . . . . 145 N N . 51474 1 536 . 1 . 1 146 146 LYS H H 1 7.7411 . . . . . . . . 146 K HN . 51474 1 537 . 1 . 1 146 146 LYS C C 13 181.1882 . . . . . . . . 146 K CO . 51474 1 538 . 1 . 1 146 146 LYS CA C 13 57.2336 . . . . . . . . 146 K CA . 51474 1 539 . 1 . 1 146 146 LYS CB C 13 31.7784 . . . . . . . . 146 K CB . 51474 1 540 . 1 . 1 146 146 LYS N N 15 127.2310 . . . . . . . . 146 K N . 51474 1 stop_ save_