data_50138 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50138 _Entry.Title ; NMR insights into the pre-amyloid ensemble and secretion targeting of the curli subunit CsgA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-12-18 _Entry.Accession_date 2019-12-18 _Entry.Last_release_date 2019-12-18 _Entry.Original_release_date 2019-12-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Lee Sewell . . . . 50138 2 Fisentzos Stylianou . . . . 50138 3 Yingqi Xu . . . . 50138 4 Jon Taylor . . . . 50138 5 Lea Sefer . . . . 50138 6 Steve Matthews . . . . 50138 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Matthews Group; Imperial College London' . 50138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 301 50138 '15N chemical shifts' 117 50138 '1H chemical shifts' 117 50138 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-06-09 . original BMRB . 50138 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50138 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32398666 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Insights Into the Pre-Amyloid Ensemble and Secretion Targeting of the Curli Subunit CsgA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 7896 _Citation.Page_last 7896 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lee Sewell . . . . 50138 1 2 Fisentzos Stylianou . . . . 50138 1 3 Yingqi Xu . . . . 50138 1 4 Jon Taylor . . . . 50138 1 5 Lea Sefer . . . . 50138 1 6 Steve Matthews . . . . 50138 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR, curli, CsgA, secretion targeting' 50138 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50138 _Assembly.ID 1 _Assembly.Name 'Pre-fibrillar CsgA monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Pre-fibrillar CsgA monomer' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 50138 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50138 _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 ; MGVVPQYGGGGNHGGGGNNS GPNSELNIYQYGGGNSALAL QTDARNSDLTITQHGGGNGA DVGQGSDDSSIDLTQRGFGN SATLDQWNGKNSEMTVKQFG GGNGAAVDQTASNSSVNVTQ VGFGNNATAHQYLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 134 _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'functional amyloid; biofilm component' 50138 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 . 50138 1 2 . GLY . 50138 1 3 . VAL . 50138 1 4 . VAL . 50138 1 5 . PRO . 50138 1 6 . GLN . 50138 1 7 . TYR . 50138 1 8 . GLY . 50138 1 9 . GLY . 50138 1 10 . GLY . 50138 1 11 . GLY . 50138 1 12 . ASN . 50138 1 13 . HIS . 50138 1 14 . GLY . 50138 1 15 . GLY . 50138 1 16 . GLY . 50138 1 17 . GLY . 50138 1 18 . ASN . 50138 1 19 . ASN . 50138 1 20 . SER . 50138 1 21 . GLY . 50138 1 22 . PRO . 50138 1 23 . ASN . 50138 1 24 . SER . 50138 1 25 . GLU . 50138 1 26 . LEU . 50138 1 27 . ASN . 50138 1 28 . ILE . 50138 1 29 . TYR . 50138 1 30 . GLN . 50138 1 31 . TYR . 50138 1 32 . GLY . 50138 1 33 . GLY . 50138 1 34 . GLY . 50138 1 35 . ASN . 50138 1 36 . SER . 50138 1 37 . ALA . 50138 1 38 . LEU . 50138 1 39 . ALA . 50138 1 40 . LEU . 50138 1 41 . GLN . 50138 1 42 . THR . 50138 1 43 . ASP . 50138 1 44 . ALA . 50138 1 45 . ARG . 50138 1 46 . ASN . 50138 1 47 . SER . 50138 1 48 . ASP . 50138 1 49 . LEU . 50138 1 50 . THR . 50138 1 51 . ILE . 50138 1 52 . THR . 50138 1 53 . GLN . 50138 1 54 . HIS . 50138 1 55 . GLY . 50138 1 56 . GLY . 50138 1 57 . GLY . 50138 1 58 . ASN . 50138 1 59 . GLY . 50138 1 60 . ALA . 50138 1 61 . ASP . 50138 1 62 . VAL . 50138 1 63 . GLY . 50138 1 64 . GLN . 50138 1 65 . GLY . 50138 1 66 . SER . 50138 1 67 . ASP . 50138 1 68 . ASP . 50138 1 69 . SER . 50138 1 70 . SER . 50138 1 71 . ILE . 50138 1 72 . ASP . 50138 1 73 . LEU . 50138 1 74 . THR . 50138 1 75 . GLN . 50138 1 76 . ARG . 50138 1 77 . GLY . 50138 1 78 . PHE . 50138 1 79 . GLY . 50138 1 80 . ASN . 50138 1 81 . SER . 50138 1 82 . ALA . 50138 1 83 . THR . 50138 1 84 . LEU . 50138 1 85 . ASP . 50138 1 86 . GLN . 50138 1 87 . TRP . 50138 1 88 . ASN . 50138 1 89 . GLY . 50138 1 90 . LYS . 50138 1 91 . ASN . 50138 1 92 . SER . 50138 1 93 . GLU . 50138 1 94 . MET . 50138 1 95 . THR . 50138 1 96 . VAL . 50138 1 97 . LYS . 50138 1 98 . GLN . 50138 1 99 . PHE . 50138 1 100 . GLY . 50138 1 101 . GLY . 50138 1 102 . GLY . 50138 1 103 . ASN . 50138 1 104 . GLY . 50138 1 105 . ALA . 50138 1 106 . ALA . 50138 1 107 . VAL . 50138 1 108 . ASP . 50138 1 109 . GLN . 50138 1 110 . THR . 50138 1 111 . ALA . 50138 1 112 . SER . 50138 1 113 . ASN . 50138 1 114 . SER . 50138 1 115 . SER . 50138 1 116 . VAL . 50138 1 117 . ASN . 50138 1 118 . VAL . 50138 1 119 . THR . 50138 1 120 . GLN . 50138 1 121 . VAL . 50138 1 122 . GLY . 50138 1 123 . PHE . 50138 1 124 . GLY . 50138 1 125 . ASN . 50138 1 126 . ASN . 50138 1 127 . ALA . 50138 1 128 . THR . 50138 1 129 . ALA . 50138 1 130 . HIS . 50138 1 131 . GLN . 50138 1 132 . TYR . 50138 1 133 . LEU . 50138 1 134 . GLN . 50138 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 50138 1 . GLY 2 2 50138 1 . VAL 3 3 50138 1 . VAL 4 4 50138 1 . PRO 5 5 50138 1 . GLN 6 6 50138 1 . TYR 7 7 50138 1 . GLY 8 8 50138 1 . GLY 9 9 50138 1 . GLY 10 10 50138 1 . GLY 11 11 50138 1 . ASN 12 12 50138 1 . HIS 13 13 50138 1 . GLY 14 14 50138 1 . GLY 15 15 50138 1 . GLY 16 16 50138 1 . GLY 17 17 50138 1 . ASN 18 18 50138 1 . ASN 19 19 50138 1 . SER 20 20 50138 1 . GLY 21 21 50138 1 . PRO 22 22 50138 1 . ASN 23 23 50138 1 . SER 24 24 50138 1 . GLU 25 25 50138 1 . LEU 26 26 50138 1 . ASN 27 27 50138 1 . ILE 28 28 50138 1 . TYR 29 29 50138 1 . GLN 30 30 50138 1 . TYR 31 31 50138 1 . GLY 32 32 50138 1 . GLY 33 33 50138 1 . GLY 34 34 50138 1 . ASN 35 35 50138 1 . SER 36 36 50138 1 . ALA 37 37 50138 1 . LEU 38 38 50138 1 . ALA 39 39 50138 1 . LEU 40 40 50138 1 . GLN 41 41 50138 1 . THR 42 42 50138 1 . ASP 43 43 50138 1 . ALA 44 44 50138 1 . ARG 45 45 50138 1 . ASN 46 46 50138 1 . SER 47 47 50138 1 . ASP 48 48 50138 1 . LEU 49 49 50138 1 . THR 50 50 50138 1 . ILE 51 51 50138 1 . THR 52 52 50138 1 . GLN 53 53 50138 1 . HIS 54 54 50138 1 . GLY 55 55 50138 1 . GLY 56 56 50138 1 . GLY 57 57 50138 1 . ASN 58 58 50138 1 . GLY 59 59 50138 1 . ALA 60 60 50138 1 . ASP 61 61 50138 1 . VAL 62 62 50138 1 . GLY 63 63 50138 1 . GLN 64 64 50138 1 . GLY 65 65 50138 1 . SER 66 66 50138 1 . ASP 67 67 50138 1 . ASP 68 68 50138 1 . SER 69 69 50138 1 . SER 70 70 50138 1 . ILE 71 71 50138 1 . ASP 72 72 50138 1 . LEU 73 73 50138 1 . THR 74 74 50138 1 . GLN 75 75 50138 1 . ARG 76 76 50138 1 . GLY 77 77 50138 1 . PHE 78 78 50138 1 . GLY 79 79 50138 1 . ASN 80 80 50138 1 . SER 81 81 50138 1 . ALA 82 82 50138 1 . THR 83 83 50138 1 . LEU 84 84 50138 1 . ASP 85 85 50138 1 . GLN 86 86 50138 1 . TRP 87 87 50138 1 . ASN 88 88 50138 1 . GLY 89 89 50138 1 . LYS 90 90 50138 1 . ASN 91 91 50138 1 . SER 92 92 50138 1 . GLU 93 93 50138 1 . MET 94 94 50138 1 . THR 95 95 50138 1 . VAL 96 96 50138 1 . LYS 97 97 50138 1 . GLN 98 98 50138 1 . PHE 99 99 50138 1 . GLY 100 100 50138 1 . GLY 101 101 50138 1 . GLY 102 102 50138 1 . ASN 103 103 50138 1 . GLY 104 104 50138 1 . ALA 105 105 50138 1 . ALA 106 106 50138 1 . VAL 107 107 50138 1 . ASP 108 108 50138 1 . GLN 109 109 50138 1 . THR 110 110 50138 1 . ALA 111 111 50138 1 . SER 112 112 50138 1 . ASN 113 113 50138 1 . SER 114 114 50138 1 . SER 115 115 50138 1 . VAL 116 116 50138 1 . ASN 117 117 50138 1 . VAL 118 118 50138 1 . THR 119 119 50138 1 . GLN 120 120 50138 1 . VAL 121 121 50138 1 . GLY 122 122 50138 1 . PHE 123 123 50138 1 . GLY 124 124 50138 1 . ASN 125 125 50138 1 . ASN 126 126 50138 1 . ALA 127 127 50138 1 . THR 128 128 50138 1 . ALA 129 129 50138 1 . HIS 130 130 50138 1 . GLN 131 131 50138 1 . TYR 132 132 50138 1 . LEU 133 133 50138 1 . GLN 134 134 50138 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 50138 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50138 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 50138 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pET-28a . . . 50138 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50138 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . . . . mM . . . . 50138 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50138 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 50138 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Low Salt Buffer' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 50138 1 pressure 1 . atm 50138 1 temperature 283.2 . K 50138 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50138 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 50138 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50138 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50138 _Software.ID 2 _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' . . 50138 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 50138 2 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 50138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Spectrometer 1' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50138 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Spectrometer 2' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50138 _Experiment_list.ID 1 _Experiment_list.Details ; The assignment was completed using HNCACB and CBCAcoNH experiments in combination with hNcocaNNH which reduces ambiguity in the overlapped regions. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50138 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50138 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50138 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 50138 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone Assignment' _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 na 'methyl carbons' . . . . ppm 0 na indirect 0.251449530 . . . . . 50138 1 H 1 water protons . . . . ppm 4.83 internal direct 1 . . . . . 50138 1 N 15 na nitrogen . . . . ppm 0 na indirect 0.101329118 . . . . . 50138 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 50138 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone Assignment' _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 HNCACB' . . . 50138 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 . . 50138 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 6 6 GLN H H 1 8.224 . . . . . . . . 6 Q HN . 50138 1 2 . 1 . 1 6 6 GLN C C 13 175.8 . . . . . . . . 6 Q CO . 50138 1 3 . 1 . 1 6 6 GLN CA C 13 55.61 . . . . . . . . 6 Q CA . 50138 1 4 . 1 . 1 6 6 GLN CB C 13 29.6 . . . . . . . . 6 Q CB . 50138 1 5 . 1 . 1 6 6 GLN N N 15 120.5 . . . . . . . . 6 Q N . 50138 1 6 . 1 . 1 7 7 TYR H H 1 8.264 . . . . . . . . 7 Y HN . 50138 1 7 . 1 . 1 7 7 TYR C C 13 176.4 . . . . . . . . 7 Y CO . 50138 1 8 . 1 . 1 7 7 TYR CA C 13 57.9 . . . . . . . . 7 Y CA . 50138 1 9 . 1 . 1 7 7 TYR CB C 13 39.51 . . . . . . . . 7 Y CB . 50138 1 10 . 1 . 1 7 7 TYR N N 15 121.5 . . . . . . . . 7 Y N . 50138 1 11 . 1 . 1 8 8 GLY H H 1 8.28 . . . . . . . . 8 G HN . 50138 1 12 . 1 . 1 8 8 GLY C C 13 174.7 . . . . . . . . 8 G CO . 50138 1 13 . 1 . 1 8 8 GLY CA C 13 45.23 . . . . . . . . 8 G CA . 50138 1 14 . 1 . 1 8 8 GLY N N 15 111.3 . . . . . . . . 8 G N . 50138 1 15 . 1 . 1 10 10 GLY H H 1 7.885 . . . . . . . . 10 G HN . 50138 1 16 . 1 . 1 10 10 GLY CA C 13 45.22 . . . . . . . . 10 G CA . 50138 1 17 . 1 . 1 10 10 GLY N N 15 108.2 . . . . . . . . 10 G N . 50138 1 18 . 1 . 1 19 19 ASN H H 1 8.339 . . . . . . . . 19 N HN . 50138 1 19 . 1 . 1 19 19 ASN CA C 13 53.33 . . . . . . . . 19 N CA . 50138 1 20 . 1 . 1 19 19 ASN CB C 13 38.74 . . . . . . . . 19 N CB . 50138 1 21 . 1 . 1 19 19 ASN N N 15 119.2 . . . . . . . . 19 N N . 50138 1 22 . 1 . 1 20 20 SER H H 1 8.094 . . . . . . . . 20 S HN . 50138 1 23 . 1 . 1 20 20 SER CA C 13 58.55 . . . . . . . . 20 S CA . 50138 1 24 . 1 . 1 20 20 SER CB C 13 63.79 . . . . . . . . 20 S CB . 50138 1 25 . 1 . 1 20 20 SER N N 15 115.7 . . . . . . . . 20 S N . 50138 1 26 . 1 . 1 21 21 GLY H H 1 8.135 . . . . . . . . 21 G HN . 50138 1 27 . 1 . 1 21 21 GLY C C 13 172.1 . . . . . . . . 21 G CO . 50138 1 28 . 1 . 1 21 21 GLY CA C 13 44.64 . . . . . . . . 21 G CA . 50138 1 29 . 1 . 1 21 21 GLY N N 15 110.5 . . . . . . . . 21 G N . 50138 1 30 . 1 . 1 23 23 ASN H H 1 8.451 . . . . . . . . 23 N HN . 50138 1 31 . 1 . 1 23 23 ASN C C 13 175.5 . . . . . . . . 23 N CO . 50138 1 32 . 1 . 1 23 23 ASN CA C 13 53.33 . . . . . . . . 23 N CA . 50138 1 33 . 1 . 1 23 23 ASN CB C 13 38.59 . . . . . . . . 23 N CB . 50138 1 34 . 1 . 1 23 23 ASN N N 15 118.5 . . . . . . . . 23 N N . 50138 1 35 . 1 . 1 24 24 SER H H 1 8.045 . . . . . . . . 24 S HN . 50138 1 36 . 1 . 1 24 24 SER CA C 13 59.02 . . . . . . . . 24 S CA . 50138 1 37 . 1 . 1 24 24 SER CB C 13 63.72 . . . . . . . . 24 S CB . 50138 1 38 . 1 . 1 24 24 SER N N 15 116.3 . . . . . . . . 24 S N . 50138 1 39 . 1 . 1 25 25 GLU H H 1 8.323 . . . . . . . . 25 E HN . 50138 1 40 . 1 . 1 25 25 GLU C C 13 176.5 . . . . . . . . 25 E CO . 50138 1 41 . 1 . 1 25 25 GLU CA C 13 56.8 . . . . . . . . 25 E CA . 50138 1 42 . 1 . 1 25 25 GLU CB C 13 29.73 . . . . . . . . 25 E CB . 50138 1 43 . 1 . 1 25 25 GLU N N 15 122.3 . . . . . . . . 25 E N . 50138 1 44 . 1 . 1 26 26 LEU H H 1 7.881 . . . . . . . . 26 L HN . 50138 1 45 . 1 . 1 26 26 LEU C C 13 177.1 . . . . . . . . 26 L CO . 50138 1 46 . 1 . 1 26 26 LEU CA C 13 55.26 . . . . . . . . 26 L CA . 50138 1 47 . 1 . 1 26 26 LEU CB C 13 42.23 . . . . . . . . 26 L CB . 50138 1 48 . 1 . 1 26 26 LEU N N 15 121.4 . . . . . . . . 26 L N . 50138 1 49 . 1 . 1 27 27 ASN H H 1 8.161 . . . . . . . . 27 N HN . 50138 1 50 . 1 . 1 27 27 ASN C C 13 175.4 . . . . . . . . 27 N CO . 50138 1 51 . 1 . 1 27 27 ASN CA C 13 53.4 . . . . . . . . 27 N CA . 50138 1 52 . 1 . 1 27 27 ASN CB C 13 38.65 . . . . . . . . 27 N CB . 50138 1 53 . 1 . 1 27 27 ASN N N 15 119.4 . . . . . . . . 27 N N . 50138 1 54 . 1 . 1 28 28 ILE H H 1 7.728 . . . . . . . . 28 I HN . 50138 1 55 . 1 . 1 28 28 ILE C C 13 176.1 . . . . . . . . 28 I CO . 50138 1 56 . 1 . 1 28 28 ILE CA C 13 61.79 . . . . . . . . 28 I CA . 50138 1 57 . 1 . 1 28 28 ILE CB C 13 38.48 . . . . . . . . 28 I CB . 50138 1 58 . 1 . 1 28 28 ILE N N 15 119.6 . . . . . . . . 28 I N . 50138 1 59 . 1 . 1 29 29 TYR H H 1 7.987 . . . . . . . . 29 Y HN . 50138 1 60 . 1 . 1 29 29 TYR C C 13 175.8 . . . . . . . . 29 Y CO . 50138 1 61 . 1 . 1 29 29 TYR CA C 13 58.02 . . . . . . . . 29 Y CA . 50138 1 62 . 1 . 1 29 29 TYR CB C 13 38.37 . . . . . . . . 29 Y CB . 50138 1 63 . 1 . 1 29 29 TYR N N 15 123.1 . . . . . . . . 29 Y N . 50138 1 64 . 1 . 1 30 30 GLN H H 1 7.846 . . . . . . . . 30 Q HN . 50138 1 65 . 1 . 1 30 30 GLN C C 13 175.4 . . . . . . . . 30 Q CO . 50138 1 66 . 1 . 1 30 30 GLN CA C 13 55.77 . . . . . . . . 30 Q CA . 50138 1 67 . 1 . 1 30 30 GLN CB C 13 29.44 . . . . . . . . 30 Q CB . 50138 1 68 . 1 . 1 30 30 GLN N N 15 121.4 . . . . . . . . 30 Q N . 50138 1 69 . 1 . 1 31 31 TYR H H 1 8.004 . . . . . . . . 31 Y HN . 50138 1 70 . 1 . 1 31 31 TYR C C 13 176.5 . . . . . . . . 31 Y CO . 50138 1 71 . 1 . 1 31 31 TYR CA C 13 58.11 . . . . . . . . 31 Y CA . 50138 1 72 . 1 . 1 31 31 TYR CB C 13 38.5 . . . . . . . . 31 Y CB . 50138 1 73 . 1 . 1 31 31 TYR N N 15 121 . . . . . . . . 31 Y N . 50138 1 74 . 1 . 1 32 32 GLY H H 1 8.164 . . . . . . . . 32 G HN . 50138 1 75 . 1 . 1 32 32 GLY C C 13 174.7 . . . . . . . . 32 G CO . 50138 1 76 . 1 . 1 32 32 GLY CA C 13 45.31 . . . . . . . . 32 G CA . 50138 1 77 . 1 . 1 32 32 GLY N N 15 111.2 . . . . . . . . 32 G N . 50138 1 78 . 1 . 1 33 33 GLY H H 1 7.818 . . . . . . . . 33 G HN . 50138 1 79 . 1 . 1 33 33 GLY CA C 13 45.22 . . . . . . . . 33 G CA . 50138 1 80 . 1 . 1 33 33 GLY N N 15 108.2 . . . . . . . . 33 G N . 50138 1 81 . 1 . 1 34 34 GLY H H 1 8.184 . . . . . . . . 34 G HN . 50138 1 82 . 1 . 1 34 34 GLY CA C 13 45.15 . . . . . . . . 34 G CA . 50138 1 83 . 1 . 1 34 34 GLY N N 15 108.7 . . . . . . . . 34 G N . 50138 1 84 . 1 . 1 35 35 ASN H H 1 8.147 . . . . . . . . 35 N HN . 50138 1 85 . 1 . 1 35 35 ASN CA C 13 53.22 . . . . . . . . 35 N CA . 50138 1 86 . 1 . 1 35 35 ASN CB C 13 38.81 . . . . . . . . 35 N CB . 50138 1 87 . 1 . 1 35 35 ASN N N 15 118.7 . . . . . . . . 35 N N . 50138 1 88 . 1 . 1 36 36 SER H H 1 8.208 . . . . . . . . 36 S HN . 50138 1 89 . 1 . 1 36 36 SER CA C 13 58.97 . . . . . . . . 36 S CA . 50138 1 90 . 1 . 1 36 36 SER CB C 13 63.66 . . . . . . . . 36 S CB . 50138 1 91 . 1 . 1 36 36 SER N N 15 116.4 . . . . . . . . 36 S N . 50138 1 92 . 1 . 1 37 37 ALA H H 1 8.129 . . . . . . . . 37 A HN . 50138 1 93 . 1 . 1 37 37 ALA C C 13 178.1 . . . . . . . . 37 A CO . 50138 1 94 . 1 . 1 37 37 ALA CA C 13 52.99 . . . . . . . . 37 A CA . 50138 1 95 . 1 . 1 37 37 ALA CB C 13 18.84 . . . . . . . . 37 A CB . 50138 1 96 . 1 . 1 37 37 ALA N N 15 125.3 . . . . . . . . 37 A N . 50138 1 97 . 1 . 1 38 38 LEU H H 1 7.793 . . . . . . . . 38 L HN . 50138 1 98 . 1 . 1 38 38 LEU C C 13 177.5 . . . . . . . . 38 L CO . 50138 1 99 . 1 . 1 38 38 LEU CA C 13 55.33 . . . . . . . . 38 L CA . 50138 1 100 . 1 . 1 38 38 LEU CB C 13 42.11 . . . . . . . . 38 L CB . 50138 1 101 . 1 . 1 38 38 LEU N N 15 120.1 . . . . . . . . 38 L N . 50138 1 102 . 1 . 1 39 39 ALA H H 1 7.9 . . . . . . . . 39 A HN . 50138 1 103 . 1 . 1 39 39 ALA C C 13 177.7 . . . . . . . . 39 A CO . 50138 1 104 . 1 . 1 39 39 ALA CA C 13 52.59 . . . . . . . . 39 A CA . 50138 1 105 . 1 . 1 39 39 ALA CB C 13 18.86 . . . . . . . . 39 A CB . 50138 1 106 . 1 . 1 39 39 ALA N N 15 124 . . . . . . . . 39 A N . 50138 1 107 . 1 . 1 40 40 LEU H H 1 7.902 . . . . . . . . 40 L HN . 50138 1 108 . 1 . 1 40 40 LEU C C 13 177.7 . . . . . . . . 40 L CO . 50138 1 109 . 1 . 1 40 40 LEU CA C 13 55.18 . . . . . . . . 40 L CA . 50138 1 110 . 1 . 1 40 40 LEU CB C 13 42.27 . . . . . . . . 40 L CB . 50138 1 111 . 1 . 1 40 40 LEU N N 15 120.5 . . . . . . . . 40 L N . 50138 1 112 . 1 . 1 41 41 GLN H H 1 8.161 . . . . . . . . 41 Q HN . 50138 1 113 . 1 . 1 41 41 GLN C C 13 176.3 . . . . . . . . 41 Q CO . 50138 1 114 . 1 . 1 41 41 GLN CA C 13 55.91 . . . . . . . . 41 Q CA . 50138 1 115 . 1 . 1 41 41 GLN CB C 13 29.18 . . . . . . . . 41 Q CB . 50138 1 116 . 1 . 1 41 41 GLN N N 15 120.9 . . . . . . . . 41 Q N . 50138 1 117 . 1 . 1 42 42 THR H H 1 7.993 . . . . . . . . 42 T HN . 50138 1 118 . 1 . 1 42 42 THR C C 13 174.3 . . . . . . . . 42 T CO . 50138 1 119 . 1 . 1 42 42 THR CA C 13 62.12 . . . . . . . . 42 T CA . 50138 1 120 . 1 . 1 42 42 THR CB C 13 69.7 . . . . . . . . 42 T CB . 50138 1 121 . 1 . 1 42 42 THR N N 15 115 . . . . . . . . 42 T N . 50138 1 122 . 1 . 1 43 43 ASP H H 1 8.171 . . . . . . . . 43 D HN . 50138 1 123 . 1 . 1 43 43 ASP C C 13 176.2 . . . . . . . . 43 D CO . 50138 1 124 . 1 . 1 43 43 ASP CA C 13 54.3 . . . . . . . . 43 D CA . 50138 1 125 . 1 . 1 43 43 ASP CB C 13 41.1 . . . . . . . . 43 D CB . 50138 1 126 . 1 . 1 43 43 ASP N N 15 122.5 . . . . . . . . 43 D N . 50138 1 127 . 1 . 1 44 44 ALA H H 1 8.118 . . . . . . . . 44 A HN . 50138 1 128 . 1 . 1 44 44 ALA C C 13 178.1 . . . . . . . . 44 A CO . 50138 1 129 . 1 . 1 44 44 ALA CA C 13 52.95 . . . . . . . . 44 A CA . 50138 1 130 . 1 . 1 44 44 ALA CB C 13 18.89 . . . . . . . . 44 A CB . 50138 1 131 . 1 . 1 44 44 ALA N N 15 124.9 . . . . . . . . 44 A N . 50138 1 132 . 1 . 1 45 45 ARG H H 1 8.139 . . . . . . . . 45 R HN . 50138 1 133 . 1 . 1 45 45 ARG C C 13 176.5 . . . . . . . . 45 R CO . 50138 1 134 . 1 . 1 45 45 ARG CA C 13 56.43 . . . . . . . . 45 R CA . 50138 1 135 . 1 . 1 45 45 ARG CB C 13 30.42 . . . . . . . . 45 R CB . 50138 1 136 . 1 . 1 45 45 ARG N N 15 119.2 . . . . . . . . 45 R N . 50138 1 137 . 1 . 1 46 46 ASN H H 1 8.175 . . . . . . . . 46 N HN . 50138 1 138 . 1 . 1 46 46 ASN C C 13 175.6 . . . . . . . . 46 N CO . 50138 1 139 . 1 . 1 46 46 ASN CA C 13 53.22 . . . . . . . . 46 N CA . 50138 1 140 . 1 . 1 46 46 ASN CB C 13 38.68 . . . . . . . . 46 N CB . 50138 1 141 . 1 . 1 46 46 ASN N N 15 119.1 . . . . . . . . 46 N N . 50138 1 142 . 1 . 1 47 47 SER H H 1 8.102 . . . . . . . . 47 S HN . 50138 1 143 . 1 . 1 47 47 SER C C 13 175.6 . . . . . . . . 47 S CO . 50138 1 144 . 1 . 1 47 47 SER CA C 13 58.89 . . . . . . . . 47 S CA . 50138 1 145 . 1 . 1 47 47 SER CB C 13 63.69 . . . . . . . . 47 S CB . 50138 1 146 . 1 . 1 47 47 SER N N 15 116.2 . . . . . . . . 47 S N . 50138 1 147 . 1 . 1 48 48 ASP H H 1 8.162 . . . . . . . . 48 D HN . 50138 1 148 . 1 . 1 48 48 ASP C C 13 176.4 . . . . . . . . 48 D CO . 50138 1 149 . 1 . 1 48 48 ASP CA C 13 54.56 . . . . . . . . 48 D CA . 50138 1 150 . 1 . 1 48 48 ASP CB C 13 40.73 . . . . . . . . 48 D CB . 50138 1 151 . 1 . 1 48 48 ASP N N 15 122 . . . . . . . . 48 D N . 50138 1 152 . 1 . 1 49 49 LEU H H 1 8.018 . . . . . . . . 49 L HN . 50138 1 153 . 1 . 1 49 49 LEU C C 13 177.8 . . . . . . . . 49 L CO . 50138 1 154 . 1 . 1 49 49 LEU CA C 13 55.4 . . . . . . . . 49 L CA . 50138 1 155 . 1 . 1 49 49 LEU CB C 13 41.93 . . . . . . . . 49 L CB . 50138 1 156 . 1 . 1 49 49 LEU N N 15 122.1 . . . . . . . . 49 L N . 50138 1 157 . 1 . 1 50 50 THR H H 1 8.045 . . . . . . . . 50 T HN . 50138 1 158 . 1 . 1 50 50 THR C C 13 174.7 . . . . . . . . 50 T CO . 50138 1 159 . 1 . 1 50 50 THR CA C 13 62.67 . . . . . . . . 50 T CA . 50138 1 160 . 1 . 1 50 50 THR CB C 13 69.62 . . . . . . . . 50 T CB . 50138 1 161 . 1 . 1 50 50 THR N N 15 114.7 . . . . . . . . 50 T N . 50138 1 162 . 1 . 1 51 51 ILE H H 1 7.87 . . . . . . . . 51 I HN . 50138 1 163 . 1 . 1 51 51 ILE C C 13 176.5 . . . . . . . . 51 I CO . 50138 1 164 . 1 . 1 51 51 ILE CA C 13 61.29 . . . . . . . . 51 I CA . 50138 1 165 . 1 . 1 51 51 ILE CB C 13 38.5 . . . . . . . . 51 I CB . 50138 1 166 . 1 . 1 51 51 ILE N N 15 123 . . . . . . . . 51 I N . 50138 1 167 . 1 . 1 52 52 THR H H 1 8.035 . . . . . . . . 52 T HN . 50138 1 168 . 1 . 1 52 52 THR C C 13 174.5 . . . . . . . . 52 T CO . 50138 1 169 . 1 . 1 52 52 THR CA C 13 62.02 . . . . . . . . 52 T CA . 50138 1 170 . 1 . 1 52 52 THR CB C 13 69.7 . . . . . . . . 52 T CB . 50138 1 171 . 1 . 1 52 52 THR N N 15 118.4 . . . . . . . . 52 T N . 50138 1 172 . 1 . 1 53 53 GLN H H 1 8.201 . . . . . . . . 53 Q HN . 50138 1 173 . 1 . 1 53 53 GLN C C 13 175.8 . . . . . . . . 53 Q CO . 50138 1 174 . 1 . 1 53 53 GLN CA C 13 55.7 . . . . . . . . 53 Q CA . 50138 1 175 . 1 . 1 53 53 GLN CB C 13 29.3 . . . . . . . . 53 Q CB . 50138 1 176 . 1 . 1 53 53 GLN N N 15 122.7 . . . . . . . . 53 Q N . 50138 1 177 . 1 . 1 54 54 HIS H H 1 8.257 . . . . . . . . 54 H HN . 50138 1 178 . 1 . 1 54 54 HIS C C 13 175.8 . . . . . . . . 54 H CO . 50138 1 179 . 1 . 1 54 54 HIS CA C 13 56.08 . . . . . . . . 54 H CA . 50138 1 180 . 1 . 1 54 54 HIS CB C 13 30.35 . . . . . . . . 54 H CB . 50138 1 181 . 1 . 1 54 54 HIS N N 15 120.6 . . . . . . . . 54 H N . 50138 1 182 . 1 . 1 55 55 GLY H H 1 8.311 . . . . . . . . 55 G HN . 50138 1 183 . 1 . 1 55 55 GLY C C 13 174.7 . . . . . . . . 55 G CO . 50138 1 184 . 1 . 1 55 55 GLY CA C 13 45.32 . . . . . . . . 55 G CA . 50138 1 185 . 1 . 1 55 55 GLY N N 15 110.6 . . . . . . . . 55 G N . 50138 1 186 . 1 . 1 56 56 GLY H H 1 8.248 . . . . . . . . 56 G HN . 50138 1 187 . 1 . 1 56 56 GLY CA C 13 45.23 . . . . . . . . 56 G CA . 50138 1 188 . 1 . 1 56 56 GLY N N 15 108.8 . . . . . . . . 56 G N . 50138 1 189 . 1 . 1 57 57 GLY H H 1 8.21 . . . . . . . . 57 G HN . 50138 1 190 . 1 . 1 57 57 GLY CA C 13 45.21 . . . . . . . . 57 G CA . 50138 1 191 . 1 . 1 57 57 GLY N N 15 108.7 . . . . . . . . 57 G N . 50138 1 192 . 1 . 1 58 58 ASN H H 1 8.305 . . . . . . . . 58 N HN . 50138 1 193 . 1 . 1 58 58 ASN C C 13 176 . . . . . . . . 58 N CO . 50138 1 194 . 1 . 1 58 58 ASN CA C 13 53.19 . . . . . . . . 58 N CA . 50138 1 195 . 1 . 1 58 58 ASN CB C 13 38.85 . . . . . . . . 58 N CB . 50138 1 196 . 1 . 1 58 58 ASN N N 15 118.4 . . . . . . . . 58 N N . 50138 1 197 . 1 . 1 59 59 GLY H H 1 8.348 . . . . . . . . 59 G HN . 50138 1 198 . 1 . 1 59 59 GLY C C 13 174 . . . . . . . . 59 G CO . 50138 1 199 . 1 . 1 59 59 GLY CA C 13 45.36 . . . . . . . . 59 G CA . 50138 1 200 . 1 . 1 59 59 GLY N N 15 109.6 . . . . . . . . 59 G N . 50138 1 201 . 1 . 1 60 60 ALA H H 1 7.961 . . . . . . . . 60 A HN . 50138 1 202 . 1 . 1 60 60 ALA C C 13 177.5 . . . . . . . . 60 A CO . 50138 1 203 . 1 . 1 60 60 ALA CA C 13 52.43 . . . . . . . . 60 A CA . 50138 1 204 . 1 . 1 60 60 ALA CB C 13 19.2 . . . . . . . . 60 A CB . 50138 1 205 . 1 . 1 60 60 ALA N N 15 123.2 . . . . . . . . 60 A N . 50138 1 206 . 1 . 1 61 61 ASP H H 1 8.189 . . . . . . . . 61 D HN . 50138 1 207 . 1 . 1 61 61 ASP C C 13 176.5 . . . . . . . . 61 D CO . 50138 1 208 . 1 . 1 61 61 ASP CA C 13 54.15 . . . . . . . . 61 D CA . 50138 1 209 . 1 . 1 61 61 ASP CB C 13 40.89 . . . . . . . . 61 D CB . 50138 1 210 . 1 . 1 61 61 ASP N N 15 119.4 . . . . . . . . 61 D N . 50138 1 211 . 1 . 1 62 62 VAL H H 1 7.916 . . . . . . . . 62 V HN . 50138 1 212 . 1 . 1 62 62 VAL C C 13 176.9 . . . . . . . . 62 V CO . 50138 1 213 . 1 . 1 62 62 VAL CA C 13 62.28 . . . . . . . . 62 V CA . 50138 1 214 . 1 . 1 62 62 VAL CB C 13 32.38 . . . . . . . . 62 V CB . 50138 1 215 . 1 . 1 62 62 VAL N N 15 119.7 . . . . . . . . 62 V N . 50138 1 216 . 1 . 1 63 63 GLY H H 1 8.353 . . . . . . . . 63 G HN . 50138 1 217 . 1 . 1 63 63 GLY C C 13 174.3 . . . . . . . . 63 G CO . 50138 1 218 . 1 . 1 63 63 GLY CA C 13 45.27 . . . . . . . . 63 G CA . 50138 1 219 . 1 . 1 63 63 GLY N N 15 111.9 . . . . . . . . 63 G N . 50138 1 220 . 1 . 1 64 64 GLN H H 1 8.183 . . . . . . . . 64 Q HN . 50138 1 221 . 1 . 1 64 64 GLN C C 13 176.6 . . . . . . . . 64 Q CO . 50138 1 222 . 1 . 1 64 64 GLN CA C 13 55.91 . . . . . . . . 64 Q CA . 50138 1 223 . 1 . 1 64 64 GLN CB C 13 29.28 . . . . . . . . 64 Q CB . 50138 1 224 . 1 . 1 64 64 GLN N N 15 119.8 . . . . . . . . 64 Q N . 50138 1 225 . 1 . 1 65 65 GLY H H 1 8.399 . . . . . . . . 65 G HN . 50138 1 226 . 1 . 1 65 65 GLY C C 13 174.2 . . . . . . . . 65 G CO . 50138 1 227 . 1 . 1 65 65 GLY CA C 13 45.17 . . . . . . . . 65 G CA . 50138 1 228 . 1 . 1 65 65 GLY N N 15 110.5 . . . . . . . . 65 G N . 50138 1 229 . 1 . 1 66 66 SER H H 1 8.115 . . . . . . . . 66 S HN . 50138 1 230 . 1 . 1 66 66 SER CA C 13 58.3 . . . . . . . . 66 S CA . 50138 1 231 . 1 . 1 66 66 SER CB C 13 63.94 . . . . . . . . 66 S CB . 50138 1 232 . 1 . 1 66 66 SER N N 15 115.4 . . . . . . . . 66 S N . 50138 1 233 . 1 . 1 67 67 ASP H H 1 8.308 . . . . . . . . 67 D HN . 50138 1 234 . 1 . 1 67 67 ASP C C 13 176.1 . . . . . . . . 67 D CO . 50138 1 235 . 1 . 1 67 67 ASP CA C 13 54.28 . . . . . . . . 67 D CA . 50138 1 236 . 1 . 1 67 67 ASP CB C 13 41 . . . . . . . . 67 D CB . 50138 1 237 . 1 . 1 67 67 ASP N N 15 122.1 . . . . . . . . 67 D N . 50138 1 238 . 1 . 1 68 68 ASP H H 1 8.13 . . . . . . . . 68 D HN . 50138 1 239 . 1 . 1 68 68 ASP C C 13 176.7 . . . . . . . . 68 D CO . 50138 1 240 . 1 . 1 68 68 ASP CA C 13 54.42 . . . . . . . . 68 D CA . 50138 1 241 . 1 . 1 68 68 ASP CB C 13 40.93 . . . . . . . . 68 D CB . 50138 1 242 . 1 . 1 68 68 ASP N N 15 121.1 . . . . . . . . 68 D N . 50138 1 243 . 1 . 1 69 69 SER H H 1 8.198 . . . . . . . . 69 S HN . 50138 1 244 . 1 . 1 69 69 SER CA C 13 59.03 . . . . . . . . 69 S CA . 50138 1 245 . 1 . 1 69 69 SER CB C 13 63.6 . . . . . . . . 69 S CB . 50138 1 246 . 1 . 1 69 69 SER N N 15 116.6 . . . . . . . . 69 S N . 50138 1 247 . 1 . 1 70 70 SER H H 1 8.17 . . . . . . . . 70 S HN . 50138 1 248 . 1 . 1 70 70 SER CA C 13 58.91 . . . . . . . . 70 S CA . 50138 1 249 . 1 . 1 70 70 SER CB C 13 63.64 . . . . . . . . 70 S CB . 50138 1 250 . 1 . 1 70 70 SER N N 15 117.7 . . . . . . . . 70 S N . 50138 1 251 . 1 . 1 71 71 ILE H H 1 7.746 . . . . . . . . 71 I HN . 50138 1 252 . 1 . 1 71 71 ILE C C 13 175.7 . . . . . . . . 71 I CO . 50138 1 253 . 1 . 1 71 71 ILE CA C 13 61.4 . . . . . . . . 71 I CA . 50138 1 254 . 1 . 1 71 71 ILE CB C 13 38.76 . . . . . . . . 71 I CB . 50138 1 255 . 1 . 1 71 71 ILE N N 15 122.1 . . . . . . . . 71 I N . 50138 1 256 . 1 . 1 72 72 ASP H H 1 8.188 . . . . . . . . 72 D HN . 50138 1 257 . 1 . 1 72 72 ASP C C 13 176.8 . . . . . . . . 72 D CO . 50138 1 258 . 1 . 1 72 72 ASP CA C 13 53.9 . . . . . . . . 72 D CA . 50138 1 259 . 1 . 1 72 72 ASP CB C 13 40.91 . . . . . . . . 72 D CB . 50138 1 260 . 1 . 1 72 72 ASP N N 15 124 . . . . . . . . 72 D N . 50138 1 261 . 1 . 1 73 73 LEU H H 1 8.341 . . . . . . . . 73 L HN . 50138 1 262 . 1 . 1 73 73 LEU C C 13 178.4 . . . . . . . . 73 L CO . 50138 1 263 . 1 . 1 73 73 LEU CA C 13 55.94 . . . . . . . . 73 L CA . 50138 1 264 . 1 . 1 73 73 LEU CB C 13 41.72 . . . . . . . . 73 L CB . 50138 1 265 . 1 . 1 73 73 LEU N N 15 124.3 . . . . . . . . 73 L N . 50138 1 266 . 1 . 1 74 74 THR H H 1 8.089 . . . . . . . . 74 T HN . 50138 1 267 . 1 . 1 74 74 THR C C 13 175.3 . . . . . . . . 74 T CO . 50138 1 268 . 1 . 1 74 74 THR CA C 13 63.42 . . . . . . . . 74 T CA . 50138 1 269 . 1 . 1 74 74 THR CB C 13 69.49 . . . . . . . . 74 T CB . 50138 1 270 . 1 . 1 74 74 THR N N 15 113.1 . . . . . . . . 74 T N . 50138 1 271 . 1 . 1 75 75 GLN H H 1 7.901 . . . . . . . . 75 Q HN . 50138 1 272 . 1 . 1 75 75 GLN C C 13 176.1 . . . . . . . . 75 Q CO . 50138 1 273 . 1 . 1 75 75 GLN CA C 13 55.87 . . . . . . . . 75 Q CA . 50138 1 274 . 1 . 1 75 75 GLN CB C 13 28.89 . . . . . . . . 75 Q CB . 50138 1 275 . 1 . 1 75 75 GLN N N 15 121.2 . . . . . . . . 75 Q N . 50138 1 276 . 1 . 1 76 76 ARG H H 1 7.984 . . . . . . . . 76 R HN . 50138 1 277 . 1 . 1 76 76 ARG C C 13 176.7 . . . . . . . . 76 R CO . 50138 1 278 . 1 . 1 76 76 ARG CA C 13 56.33 . . . . . . . . 76 R CA . 50138 1 279 . 1 . 1 76 76 ARG CB C 13 30.68 . . . . . . . . 76 R CB . 50138 1 280 . 1 . 1 76 76 ARG N N 15 121.3 . . . . . . . . 76 R N . 50138 1 281 . 1 . 1 77 77 GLY H H 1 8.13 . . . . . . . . 77 G HN . 50138 1 282 . 1 . 1 77 77 GLY CA C 13 45.08 . . . . . . . . 77 G CA . 50138 1 283 . 1 . 1 77 77 GLY N N 15 109.2 . . . . . . . . 77 G N . 50138 1 284 . 1 . 1 78 78 PHE H H 1 7.973 . . . . . . . . 78 F HN . 50138 1 285 . 1 . 1 78 78 PHE C C 13 176.5 . . . . . . . . 78 F CO . 50138 1 286 . 1 . 1 78 78 PHE CA C 13 57.9 . . . . . . . . 78 F CA . 50138 1 287 . 1 . 1 78 78 PHE CB C 13 39.48 . . . . . . . . 78 F CB . 50138 1 288 . 1 . 1 78 78 PHE N N 15 119.6 . . . . . . . . 78 F N . 50138 1 289 . 1 . 1 79 79 GLY H H 1 8.265 . . . . . . . . 79 G HN . 50138 1 290 . 1 . 1 79 79 GLY CA C 13 45.24 . . . . . . . . 79 G CA . 50138 1 291 . 1 . 1 79 79 GLY N N 15 110.3 . . . . . . . . 79 G N . 50138 1 292 . 1 . 1 80 80 ASN H H 1 8.195 . . . . . . . . 80 N HN . 50138 1 293 . 1 . 1 80 80 ASN CA C 13 53.16 . . . . . . . . 80 N CA . 50138 1 294 . 1 . 1 80 80 ASN CB C 13 38.67 . . . . . . . . 80 N CB . 50138 1 295 . 1 . 1 80 80 ASN N N 15 118.5 . . . . . . . . 80 N N . 50138 1 296 . 1 . 1 81 81 SER H H 1 8.193 . . . . . . . . 81 S HN . 50138 1 297 . 1 . 1 81 81 SER CA C 13 59.09 . . . . . . . . 81 S CA . 50138 1 298 . 1 . 1 81 81 SER CB C 13 63.61 . . . . . . . . 81 S CB . 50138 1 299 . 1 . 1 81 81 SER N N 15 116.8 . . . . . . . . 81 S N . 50138 1 300 . 1 . 1 82 82 ALA H H 1 8.196 . . . . . . . . 82 A HN . 50138 1 301 . 1 . 1 82 82 ALA C C 13 178.1 . . . . . . . . 82 A CO . 50138 1 302 . 1 . 1 82 82 ALA CA C 13 52.88 . . . . . . . . 82 A CA . 50138 1 303 . 1 . 1 82 82 ALA CB C 13 19.07 . . . . . . . . 82 A CB . 50138 1 304 . 1 . 1 82 82 ALA N N 15 125.5 . . . . . . . . 82 A N . 50138 1 305 . 1 . 1 83 83 THR H H 1 7.871 . . . . . . . . 83 T HN . 50138 1 306 . 1 . 1 83 83 THR C C 13 174.8 . . . . . . . . 83 T CO . 50138 1 307 . 1 . 1 83 83 THR CA C 13 62.02 . . . . . . . . 83 T CA . 50138 1 308 . 1 . 1 83 83 THR CB C 13 69.68 . . . . . . . . 83 T CB . 50138 1 309 . 1 . 1 83 83 THR N N 15 112.7 . . . . . . . . 83 T N . 50138 1 310 . 1 . 1 84 84 LEU H H 1 7.997 . . . . . . . . 84 L HN . 50138 1 311 . 1 . 1 84 84 LEU C C 13 177.3 . . . . . . . . 84 L CO . 50138 1 312 . 1 . 1 84 84 LEU CA C 13 55.51 . . . . . . . . 84 L CA . 50138 1 313 . 1 . 1 84 84 LEU CB C 13 42.11 . . . . . . . . 84 L CB . 50138 1 314 . 1 . 1 84 84 LEU N N 15 123.8 . . . . . . . . 84 L N . 50138 1 315 . 1 . 1 85 85 ASP H H 1 8.126 . . . . . . . . 85 D HN . 50138 1 316 . 1 . 1 85 85 ASP C C 13 176.5 . . . . . . . . 85 D CO . 50138 1 317 . 1 . 1 85 85 ASP CA C 13 54.68 . . . . . . . . 85 D CA . 50138 1 318 . 1 . 1 85 85 ASP CB C 13 40.94 . . . . . . . . 85 D CB . 50138 1 319 . 1 . 1 85 85 ASP N N 15 120.6 . . . . . . . . 85 D N . 50138 1 320 . 1 . 1 86 86 GLN H H 1 7.991 . . . . . . . . 86 Q HN . 50138 1 321 . 1 . 1 86 86 GLN C C 13 176 . . . . . . . . 86 Q CO . 50138 1 322 . 1 . 1 86 86 GLN CA C 13 56.25 . . . . . . . . 86 Q CA . 50138 1 323 . 1 . 1 86 86 GLN CB C 13 29.03 . . . . . . . . 86 Q CB . 50138 1 324 . 1 . 1 86 86 GLN N N 15 119.8 . . . . . . . . 86 Q N . 50138 1 325 . 1 . 1 87 87 TRP H H 1 8.048 . . . . . . . . 87 W HN . 50138 1 326 . 1 . 1 87 87 TRP C C 13 176.4 . . . . . . . . 87 W CO . 50138 1 327 . 1 . 1 87 87 TRP CA C 13 57.68 . . . . . . . . 87 W CA . 50138 1 328 . 1 . 1 87 87 TRP CB C 13 29.16 . . . . . . . . 87 W CB . 50138 1 329 . 1 . 1 87 87 TRP N N 15 121.4 . . . . . . . . 87 W N . 50138 1 330 . 1 . 1 88 88 ASN H H 1 8.029 . . . . . . . . 88 N HN . 50138 1 331 . 1 . 1 88 88 ASN C C 13 175.6 . . . . . . . . 88 N CO . 50138 1 332 . 1 . 1 88 88 ASN CA C 13 53.23 . . . . . . . . 88 N CA . 50138 1 333 . 1 . 1 88 88 ASN CB C 13 38.44 . . . . . . . . 88 N CB . 50138 1 334 . 1 . 1 88 88 ASN N N 15 120.8 . . . . . . . . 88 N N . 50138 1 335 . 1 . 1 89 89 GLY H H 1 7.44 . . . . . . . . 89 G HN . 50138 1 336 . 1 . 1 89 89 GLY C C 13 174.3 . . . . . . . . 89 G CO . 50138 1 337 . 1 . 1 89 89 GLY CA C 13 45.41 . . . . . . . . 89 G CA . 50138 1 338 . 1 . 1 89 89 GLY N N 15 108.1 . . . . . . . . 89 G N . 50138 1 339 . 1 . 1 90 90 LYS H H 1 7.822 . . . . . . . . 90 K HN . 50138 1 340 . 1 . 1 90 90 LYS C C 13 176.6 . . . . . . . . 90 K CO . 50138 1 341 . 1 . 1 90 90 LYS CA C 13 56.42 . . . . . . . . 90 K CA . 50138 1 342 . 1 . 1 90 90 LYS CB C 13 32.83 . . . . . . . . 90 K CB . 50138 1 343 . 1 . 1 90 90 LYS N N 15 120.2 . . . . . . . . 90 K N . 50138 1 344 . 1 . 1 91 91 ASN H H 1 8.302 . . . . . . . . 91 N HN . 50138 1 345 . 1 . 1 91 91 ASN C C 13 175.6 . . . . . . . . 91 N CO . 50138 1 346 . 1 . 1 91 91 ASN CA C 13 53.44 . . . . . . . . 91 N CA . 50138 1 347 . 1 . 1 91 91 ASN CB C 13 38.69 . . . . . . . . 91 N CB . 50138 1 348 . 1 . 1 91 91 ASN N N 15 119.4 . . . . . . . . 91 N N . 50138 1 349 . 1 . 1 92 92 SER H H 1 8.121 . . . . . . . . 92 S HN . 50138 1 350 . 1 . 1 92 92 SER CA C 13 58.95 . . . . . . . . 92 S CA . 50138 1 351 . 1 . 1 92 92 SER CB C 13 63.66 . . . . . . . . 92 S CB . 50138 1 352 . 1 . 1 92 92 SER N N 15 116.2 . . . . . . . . 92 S N . 50138 1 353 . 1 . 1 93 93 GLU H H 1 8.248 . . . . . . . . 93 E HN . 50138 1 354 . 1 . 1 93 93 GLU CA C 13 56.82 . . . . . . . . 93 E CA . 50138 1 355 . 1 . 1 93 93 GLU CB C 13 29.86 . . . . . . . . 93 E CB . 50138 1 356 . 1 . 1 93 93 GLU N N 15 122.1 . . . . . . . . 93 E N . 50138 1 357 . 1 . 1 94 94 MET H H 1 8.09 . . . . . . . . 94 M HN . 50138 1 358 . 1 . 1 94 94 MET C C 13 176.5 . . . . . . . . 94 M CO . 50138 1 359 . 1 . 1 94 94 MET CA C 13 55.67 . . . . . . . . 94 M CA . 50138 1 360 . 1 . 1 94 94 MET CB C 13 32.56 . . . . . . . . 94 M CB . 50138 1 361 . 1 . 1 94 94 MET N N 15 120.3 . . . . . . . . 94 M N . 50138 1 362 . 1 . 1 95 95 THR H H 1 7.94 . . . . . . . . 95 T HN . 50138 1 363 . 1 . 1 95 95 THR C C 13 174.6 . . . . . . . . 95 T CO . 50138 1 364 . 1 . 1 95 95 THR CA C 13 62.25 . . . . . . . . 95 T CA . 50138 1 365 . 1 . 1 95 95 THR CB C 13 69.74 . . . . . . . . 95 T CB . 50138 1 366 . 1 . 1 95 95 THR N N 15 115.9 . . . . . . . . 95 T N . 50138 1 367 . 1 . 1 96 96 VAL H H 1 7.991 . . . . . . . . 96 V HN . 50138 1 368 . 1 . 1 96 96 VAL C C 13 176.2 . . . . . . . . 96 V CO . 50138 1 369 . 1 . 1 96 96 VAL CA C 13 62.56 . . . . . . . . 96 V CA . 50138 1 370 . 1 . 1 96 96 VAL CB C 13 32.53 . . . . . . . . 96 V CB . 50138 1 371 . 1 . 1 96 96 VAL N N 15 122.8 . . . . . . . . 96 V N . 50138 1 372 . 1 . 1 97 97 LYS H H 1 8.18 . . . . . . . . 97 K HN . 50138 1 373 . 1 . 1 97 97 LYS C C 13 176.3 . . . . . . . . 97 K CO . 50138 1 374 . 1 . 1 97 97 LYS CA C 13 56.38 . . . . . . . . 97 K CA . 50138 1 375 . 1 . 1 97 97 LYS CB C 13 32.79 . . . . . . . . 97 K CB . 50138 1 376 . 1 . 1 97 97 LYS N N 15 125.2 . . . . . . . . 97 K N . 50138 1 377 . 1 . 1 98 98 GLN H H 1 8.122 . . . . . . . . 98 Q HN . 50138 1 378 . 1 . 1 98 98 GLN C C 13 175.7 . . . . . . . . 98 Q CO . 50138 1 379 . 1 . 1 98 98 GLN CA C 13 55.78 . . . . . . . . 98 Q CA . 50138 1 380 . 1 . 1 98 98 GLN CB C 13 29.48 . . . . . . . . 98 Q CB . 50138 1 381 . 1 . 1 98 98 GLN N N 15 121.3 . . . . . . . . 98 Q N . 50138 1 382 . 1 . 1 99 99 PHE H H 1 8.19 . . . . . . . . 99 F HN . 50138 1 383 . 1 . 1 99 99 PHE C C 13 176.5 . . . . . . . . 99 F CO . 50138 1 384 . 1 . 1 99 99 PHE CA C 13 57.8 . . . . . . . . 99 F CA . 50138 1 385 . 1 . 1 99 99 PHE CB C 13 38.7 . . . . . . . . 99 F CB . 50138 1 386 . 1 . 1 99 99 PHE N N 15 121.6 . . . . . . . . 99 F N . 50138 1 387 . 1 . 1 100 100 GLY H H 1 8.248 . . . . . . . . 100 G HN . 50138 1 388 . 1 . 1 100 100 GLY C C 13 174.6 . . . . . . . . 100 G CO . 50138 1 389 . 1 . 1 100 100 GLY CA C 13 45.28 . . . . . . . . 100 G CA . 50138 1 390 . 1 . 1 100 100 GLY N N 15 111.1 . . . . . . . . 100 G N . 50138 1 391 . 1 . 1 101 101 GLY H H 1 7.816 . . . . . . . . 101 G HN . 50138 1 392 . 1 . 1 101 101 GLY CA C 13 45.27 . . . . . . . . 101 G CA . 50138 1 393 . 1 . 1 101 101 GLY N N 15 108.1 . . . . . . . . 101 G N . 50138 1 394 . 1 . 1 102 102 GLY H H 1 8.162 . . . . . . . . 102 G HN . 50138 1 395 . 1 . 1 102 102 GLY CA C 13 45.27 . . . . . . . . 102 G CA . 50138 1 396 . 1 . 1 102 102 GLY N N 15 108.4 . . . . . . . . 102 G N . 50138 1 397 . 1 . 1 103 103 ASN H H 1 8.28 . . . . . . . . 103 N HN . 50138 1 398 . 1 . 1 103 103 ASN CA C 13 53.15 . . . . . . . . 103 N CA . 50138 1 399 . 1 . 1 103 103 ASN CB C 13 38.8 . . . . . . . . 103 N CB . 50138 1 400 . 1 . 1 103 103 ASN N N 15 118.4 . . . . . . . . 103 N N . 50138 1 401 . 1 . 1 104 104 GLY H H 1 8.3 . . . . . . . . 104 G HN . 50138 1 402 . 1 . 1 104 104 GLY C C 13 173.8 . . . . . . . . 104 G CO . 50138 1 403 . 1 . 1 104 104 GLY CA C 13 45.27 . . . . . . . . 104 G CA . 50138 1 404 . 1 . 1 104 104 GLY N N 15 109.5 . . . . . . . . 104 G N . 50138 1 405 . 1 . 1 105 105 ALA H H 1 7.897 . . . . . . . . 105 A HN . 50138 1 406 . 1 . 1 105 105 ALA C C 13 177.7 . . . . . . . . 105 A CO . 50138 1 407 . 1 . 1 105 105 ALA CA C 13 52.18 . . . . . . . . 105 A CA . 50138 1 408 . 1 . 1 105 105 ALA CB C 13 19.26 . . . . . . . . 105 A CB . 50138 1 409 . 1 . 1 105 105 ALA N N 15 123.4 . . . . . . . . 105 A N . 50138 1 410 . 1 . 1 106 106 ALA H H 1 8.112 . . . . . . . . 106 A HN . 50138 1 411 . 1 . 1 106 106 ALA C C 13 177.9 . . . . . . . . 106 A CO . 50138 1 412 . 1 . 1 106 106 ALA CA C 13 52.41 . . . . . . . . 106 A CA . 50138 1 413 . 1 . 1 106 106 ALA CB C 13 19.08 . . . . . . . . 106 A CB . 50138 1 414 . 1 . 1 106 106 ALA N N 15 123.5 . . . . . . . . 106 A N . 50138 1 415 . 1 . 1 107 107 VAL H H 1 7.954 . . . . . . . . 107 V HN . 50138 1 416 . 1 . 1 107 107 VAL C C 13 175.9 . . . . . . . . 107 V CO . 50138 1 417 . 1 . 1 107 107 VAL CA C 13 62.21 . . . . . . . . 107 V CA . 50138 1 418 . 1 . 1 107 107 VAL CB C 13 32.8 . . . . . . . . 107 V CB . 50138 1 419 . 1 . 1 107 107 VAL N N 15 119.2 . . . . . . . . 107 V N . 50138 1 420 . 1 . 1 108 108 ASP H H 1 8.225 . . . . . . . . 108 D HN . 50138 1 421 . 1 . 1 108 108 ASP C C 13 176.5 . . . . . . . . 108 D CO . 50138 1 422 . 1 . 1 108 108 ASP CA C 13 54.15 . . . . . . . . 108 D CA . 50138 1 423 . 1 . 1 108 108 ASP CB C 13 40.93 . . . . . . . . 108 D CB . 50138 1 424 . 1 . 1 108 108 ASP N N 15 123.6 . . . . . . . . 108 D N . 50138 1 425 . 1 . 1 109 109 GLN H H 1 8.362 . . . . . . . . 109 Q HN . 50138 1 426 . 1 . 1 109 109 GLN CA C 13 56.14 . . . . . . . . 109 Q CA . 50138 1 427 . 1 . 1 109 109 GLN CB C 13 29.1 . . . . . . . . 109 Q CB . 50138 1 428 . 1 . 1 109 109 GLN N N 15 122 . . . . . . . . 109 Q N . 50138 1 429 . 1 . 1 110 110 THR H H 1 8.136 . . . . . . . . 110 T HN . 50138 1 430 . 1 . 1 110 110 THR C C 13 174.7 . . . . . . . . 110 T CO . 50138 1 431 . 1 . 1 110 110 THR CA C 13 62.67 . . . . . . . . 110 T CA . 50138 1 432 . 1 . 1 110 110 THR CB C 13 69.69 . . . . . . . . 110 T CB . 50138 1 433 . 1 . 1 110 110 THR N N 15 114.8 . . . . . . . . 110 T N . 50138 1 434 . 1 . 1 111 111 ALA H H 1 8.065 . . . . . . . . 111 A HN . 50138 1 435 . 1 . 1 111 111 ALA C C 13 178 . . . . . . . . 111 A CO . 50138 1 436 . 1 . 1 111 111 ALA CA C 13 52.68 . . . . . . . . 111 A CA . 50138 1 437 . 1 . 1 111 111 ALA CB C 13 18.98 . . . . . . . . 111 A CB . 50138 1 438 . 1 . 1 111 111 ALA N N 15 126 . . . . . . . . 111 A N . 50138 1 439 . 1 . 1 112 112 SER H H 1 8.115 . . . . . . . . 112 S HN . 50138 1 440 . 1 . 1 112 112 SER CA C 13 58.61 . . . . . . . . 112 S CA . 50138 1 441 . 1 . 1 112 112 SER CB C 13 63.61 . . . . . . . . 112 S CB . 50138 1 442 . 1 . 1 112 112 SER N N 15 114.9 . . . . . . . . 112 S N . 50138 1 443 . 1 . 1 114 114 SER H H 1 8.09 . . . . . . . . 114 S HN . 50138 1 444 . 1 . 1 114 114 SER CA C 13 58.65 . . . . . . . . 114 S CA . 50138 1 445 . 1 . 1 114 114 SER CB C 13 63.95 . . . . . . . . 114 S CB . 50138 1 446 . 1 . 1 114 114 SER N N 15 115.9 . . . . . . . . 114 S N . 50138 1 447 . 1 . 1 115 115 SER H H 1 8.199 . . . . . . . . 115 S HN . 50138 1 448 . 1 . 1 115 115 SER CA C 13 58.76 . . . . . . . . 115 S CA . 50138 1 449 . 1 . 1 115 115 SER CB C 13 63.66 . . . . . . . . 115 S CB . 50138 1 450 . 1 . 1 115 115 SER N N 15 117.9 . . . . . . . . 115 S N . 50138 1 451 . 1 . 1 116 116 VAL H H 1 7.851 . . . . . . . . 116 V HN . 50138 1 452 . 1 . 1 116 116 VAL CA C 13 62.33 . . . . . . . . 116 V CA . 50138 1 453 . 1 . 1 116 116 VAL CB C 13 32.56 . . . . . . . . 116 V CB . 50138 1 454 . 1 . 1 116 116 VAL N N 15 120.9 . . . . . . . . 116 V N . 50138 1 455 . 1 . 1 117 117 ASN H H 1 8.28 . . . . . . . . 117 N HN . 50138 1 456 . 1 . 1 117 117 ASN C C 13 175.2 . . . . . . . . 117 N CO . 50138 1 457 . 1 . 1 117 117 ASN CA C 13 53.15 . . . . . . . . 117 N CA . 50138 1 458 . 1 . 1 117 117 ASN CB C 13 38.77 . . . . . . . . 117 N CB . 50138 1 459 . 1 . 1 117 117 ASN N N 15 122.3 . . . . . . . . 117 N N . 50138 1 460 . 1 . 1 118 118 VAL H H 1 7.998 . . . . . . . . 118 V HN . 50138 1 461 . 1 . 1 118 118 VAL C C 13 176.4 . . . . . . . . 118 V CO . 50138 1 462 . 1 . 1 118 118 VAL CA C 13 62.44 . . . . . . . . 118 V CA . 50138 1 463 . 1 . 1 118 118 VAL CB C 13 32.53 . . . . . . . . 118 V CB . 50138 1 464 . 1 . 1 118 118 VAL N N 15 120.6 . . . . . . . . 118 V N . 50138 1 465 . 1 . 1 119 119 THR H H 1 8.075 . . . . . . . . 119 T HN . 50138 1 466 . 1 . 1 119 119 THR C C 13 174.4 . . . . . . . . 119 T CO . 50138 1 467 . 1 . 1 119 119 THR CA C 13 62.27 . . . . . . . . 119 T CA . 50138 1 468 . 1 . 1 119 119 THR CB C 13 69.63 . . . . . . . . 119 T CB . 50138 1 469 . 1 . 1 119 119 THR N N 15 117.9 . . . . . . . . 119 T N . 50138 1 470 . 1 . 1 120 120 GLN H H 1 8.192 . . . . . . . . 120 Q HN . 50138 1 471 . 1 . 1 120 120 GLN C C 13 175.8 . . . . . . . . 120 Q CO . 50138 1 472 . 1 . 1 120 120 GLN CA C 13 55.56 . . . . . . . . 120 Q CA . 50138 1 473 . 1 . 1 120 120 GLN CB C 13 29.37 . . . . . . . . 120 Q CB . 50138 1 474 . 1 . 1 120 120 GLN N N 15 123.1 . . . . . . . . 120 Q N . 50138 1 475 . 1 . 1 121 121 VAL H H 1 8.066 . . . . . . . . 121 V HN . 50138 1 476 . 1 . 1 121 121 VAL C C 13 176.6 . . . . . . . . 121 V CO . 50138 1 477 . 1 . 1 121 121 VAL CA C 13 62.75 . . . . . . . . 121 V CA . 50138 1 478 . 1 . 1 121 121 VAL CB C 13 32.5 . . . . . . . . 121 V CB . 50138 1 479 . 1 . 1 121 121 VAL N N 15 121.9 . . . . . . . . 121 V N . 50138 1 480 . 1 . 1 122 122 GLY H H 1 8.279 . . . . . . . . 122 G HN . 50138 1 481 . 1 . 1 122 122 GLY C C 13 173.8 . . . . . . . . 122 G CO . 50138 1 482 . 1 . 1 122 122 GLY CA C 13 44.93 . . . . . . . . 122 G CA . 50138 1 483 . 1 . 1 122 122 GLY N N 15 112.4 . . . . . . . . 122 G N . 50138 1 484 . 1 . 1 123 123 PHE H H 1 8.012 . . . . . . . . 123 F HN . 50138 1 485 . 1 . 1 123 123 PHE C C 13 176.4 . . . . . . . . 123 F CO . 50138 1 486 . 1 . 1 123 123 PHE CA C 13 57.94 . . . . . . . . 123 F CA . 50138 1 487 . 1 . 1 123 123 PHE CB C 13 39.68 . . . . . . . . 123 F CB . 50138 1 488 . 1 . 1 123 123 PHE N N 15 119.8 . . . . . . . . 123 F N . 50138 1 489 . 1 . 1 124 124 GLY H H 1 8.265 . . . . . . . . 124 G HN . 50138 1 490 . 1 . 1 124 124 GLY C C 13 174 . . . . . . . . 124 G CO . 50138 1 491 . 1 . 1 124 124 GLY CA C 13 45.27 . . . . . . . . 124 G CA . 50138 1 492 . 1 . 1 124 124 GLY N N 15 110.5 . . . . . . . . 124 G N . 50138 1 493 . 1 . 1 125 125 ASN H H 1 8.25 . . . . . . . . 125 N HN . 50138 1 494 . 1 . 1 125 125 ASN C C 13 175.2 . . . . . . . . 125 N CO . 50138 1 495 . 1 . 1 125 125 ASN CA C 13 53.22 . . . . . . . . 125 N CA . 50138 1 496 . 1 . 1 125 125 ASN CB C 13 38.72 . . . . . . . . 125 N CB . 50138 1 497 . 1 . 1 125 125 ASN N N 15 118.4 . . . . . . . . 125 N N . 50138 1 498 . 1 . 1 126 126 ASN H H 1 8.283 . . . . . . . . 126 N HN . 50138 1 499 . 1 . 1 126 126 ASN CA C 13 53.34 . . . . . . . . 126 N CA . 50138 1 500 . 1 . 1 126 126 ASN CB C 13 38.66 . . . . . . . . 126 N CB . 50138 1 501 . 1 . 1 126 126 ASN N N 15 119 . . . . . . . . 126 N N . 50138 1 502 . 1 . 1 127 127 ALA H H 1 8.093 . . . . . . . . 127 A HN . 50138 1 503 . 1 . 1 127 127 ALA C C 13 178.1 . . . . . . . . 127 A CO . 50138 1 504 . 1 . 1 127 127 ALA CA C 13 53.2 . . . . . . . . 127 A CA . 50138 1 505 . 1 . 1 127 127 ALA CB C 13 19.15 . . . . . . . . 127 A CB . 50138 1 506 . 1 . 1 127 127 ALA N N 15 123.7 . . . . . . . . 127 A N . 50138 1 507 . 1 . 1 128 128 THR H H 1 7.878 . . . . . . . . 128 T HN . 50138 1 508 . 1 . 1 128 128 THR C C 13 174.6 . . . . . . . . 128 T CO . 50138 1 509 . 1 . 1 128 128 THR CA C 13 61.96 . . . . . . . . 128 T CA . 50138 1 510 . 1 . 1 128 128 THR CB C 13 69.69 . . . . . . . . 128 T CB . 50138 1 511 . 1 . 1 128 128 THR N N 15 112.3 . . . . . . . . 128 T N . 50138 1 512 . 1 . 1 129 129 ALA H H 1 7.97 . . . . . . . . 129 A HN . 50138 1 513 . 1 . 1 129 129 ALA C C 13 177.7 . . . . . . . . 129 A CO . 50138 1 514 . 1 . 1 129 129 ALA CA C 13 52.8 . . . . . . . . 129 A CA . 50138 1 515 . 1 . 1 129 129 ALA CB C 13 18.95 . . . . . . . . 129 A CB . 50138 1 516 . 1 . 1 129 129 ALA N N 15 125.5 . . . . . . . . 129 A N . 50138 1 517 . 1 . 1 130 130 HIS H H 1 8.038 . . . . . . . . 130 H HN . 50138 1 518 . 1 . 1 130 130 HIS C C 13 175.4 . . . . . . . . 130 H CO . 50138 1 519 . 1 . 1 130 130 HIS CA C 13 56.42 . . . . . . . . 130 H CA . 50138 1 520 . 1 . 1 130 130 HIS CB C 13 30.18 . . . . . . . . 130 H CB . 50138 1 521 . 1 . 1 130 130 HIS N N 15 118 . . . . . . . . 130 H N . 50138 1 522 . 1 . 1 132 132 TYR H H 1 8.046 . . . . . . . . 132 Y HN . 50138 1 523 . 1 . 1 132 132 TYR CA C 13 58.05 . . . . . . . . 132 Y CA . 50138 1 524 . 1 . 1 132 132 TYR CB C 13 38.47 . . . . . . . . 132 Y CB . 50138 1 525 . 1 . 1 132 132 TYR N N 15 121 . . . . . . . . 132 Y N . 50138 1 526 . 1 . 1 133 133 LEU H H 1 7.875 . . . . . . . . 133 L HN . 50138 1 527 . 1 . 1 133 133 LEU C C 13 177 . . . . . . . . 133 L CO . 50138 1 528 . 1 . 1 133 133 LEU CA C 13 54.97 . . . . . . . . 133 L CA . 50138 1 529 . 1 . 1 133 133 LEU CB C 13 42.32 . . . . . . . . 133 L CB . 50138 1 530 . 1 . 1 133 133 LEU N N 15 123.4 . . . . . . . . 133 L N . 50138 1 531 . 1 . 1 134 134 GLN H H 1 8.07 . . . . . . . . 134 Q HN . 50138 1 532 . 1 . 1 134 134 GLN C C 13 176.3 . . . . . . . . 134 Q CO . 50138 1 533 . 1 . 1 134 134 GLN CA C 13 56.63 . . . . . . . . 134 Q CA . 50138 1 534 . 1 . 1 134 134 GLN CB C 13 30.05 . . . . . . . . 134 Q CB . 50138 1 535 . 1 . 1 134 134 GLN N N 15 121.1 . . . . . . . . 134 Q N . 50138 1 stop_ save_