data_36180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36180 _Entry.Title ; Solution Structure of Thioredoxin-Like Effector Protein (TRX3) from Edwardsiella tarda ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-16 _Entry.Accession_date 2018-05-27 _Entry.Last_release_date 2018-05-27 _Entry.Original_release_date 2018-05-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36180 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Sayed A. M. . . 36180 2 Y. Mok Y. K. . . 36180 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Inhibitor . 36180 OXIDOREDUCTASE . 36180 'Redox activity' . 36180 'active site' . 36180 reactivity . 36180 'thiol-disulfide oxidoreductase' . 36180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 36180 '15N chemical shifts' 95 36180 '1H chemical shifts' 347 36180 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-05-20 . original BMRB . 36180 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZPV . 36180 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of Thioredoxin-Like Effector Protein (TRX3) from Edwardsiella tarda ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Sayed A. M. . . 36180 1 2 Y. Mok Y. K. . . 36180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36180 _Assembly.ID 1 _Assembly.Name 'Thioredoxin (H-type,TRX-H)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Thioredoxin (H-type,TRX-H)' _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 ; MHHHHHHSSGLVPRGSQAAS VEPYSDAAFTQAQASGAPVL VDVYADWCPVCKRQERELTP LFAQPAQRDLRVFKVNFDTQ KAALQQFRVSQQSTLILYRN GQEVRRSIGETSPSALSDFL TR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13694.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Thiredoxin-Like protein (TRX3)' na 36180 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 . 36180 1 2 . HIS . 36180 1 3 . HIS . 36180 1 4 . HIS . 36180 1 5 . HIS . 36180 1 6 . HIS . 36180 1 7 . HIS . 36180 1 8 . SER . 36180 1 9 . SER . 36180 1 10 . GLY . 36180 1 11 . LEU . 36180 1 12 . VAL . 36180 1 13 . PRO . 36180 1 14 . ARG . 36180 1 15 . GLY . 36180 1 16 . SER . 36180 1 17 1 GLN . 36180 1 18 2 ALA . 36180 1 19 3 ALA . 36180 1 20 4 SER . 36180 1 21 5 VAL . 36180 1 22 6 GLU . 36180 1 23 7 PRO . 36180 1 24 8 TYR . 36180 1 25 9 SER . 36180 1 26 10 ASP . 36180 1 27 11 ALA . 36180 1 28 12 ALA . 36180 1 29 13 PHE . 36180 1 30 14 THR . 36180 1 31 15 GLN . 36180 1 32 16 ALA . 36180 1 33 17 GLN . 36180 1 34 18 ALA . 36180 1 35 19 SER . 36180 1 36 20 GLY . 36180 1 37 21 ALA . 36180 1 38 22 PRO . 36180 1 39 23 VAL . 36180 1 40 24 LEU . 36180 1 41 25 VAL . 36180 1 42 26 ASP . 36180 1 43 27 VAL . 36180 1 44 28 TYR . 36180 1 45 29 ALA . 36180 1 46 30 ASP . 36180 1 47 31 TRP . 36180 1 48 32 CYS . 36180 1 49 33 PRO . 36180 1 50 34 VAL . 36180 1 51 35 CYS . 36180 1 52 36 LYS . 36180 1 53 37 ARG . 36180 1 54 38 GLN . 36180 1 55 39 GLU . 36180 1 56 40 ARG . 36180 1 57 41 GLU . 36180 1 58 42 LEU . 36180 1 59 43 THR . 36180 1 60 44 PRO . 36180 1 61 45 LEU . 36180 1 62 46 PHE . 36180 1 63 47 ALA . 36180 1 64 48 GLN . 36180 1 65 49 PRO . 36180 1 66 50 ALA . 36180 1 67 51 GLN . 36180 1 68 52 ARG . 36180 1 69 53 ASP . 36180 1 70 54 LEU . 36180 1 71 55 ARG . 36180 1 72 56 VAL . 36180 1 73 57 PHE . 36180 1 74 58 LYS . 36180 1 75 59 VAL . 36180 1 76 60 ASN . 36180 1 77 61 PHE . 36180 1 78 62 ASP . 36180 1 79 63 THR . 36180 1 80 64 GLN . 36180 1 81 65 LYS . 36180 1 82 66 ALA . 36180 1 83 67 ALA . 36180 1 84 68 LEU . 36180 1 85 69 GLN . 36180 1 86 70 GLN . 36180 1 87 71 PHE . 36180 1 88 72 ARG . 36180 1 89 73 VAL . 36180 1 90 74 SER . 36180 1 91 75 GLN . 36180 1 92 76 GLN . 36180 1 93 77 SER . 36180 1 94 78 THR . 36180 1 95 79 LEU . 36180 1 96 80 ILE . 36180 1 97 81 LEU . 36180 1 98 82 TYR . 36180 1 99 83 ARG . 36180 1 100 84 ASN . 36180 1 101 85 GLY . 36180 1 102 86 GLN . 36180 1 103 87 GLU . 36180 1 104 88 VAL . 36180 1 105 89 ARG . 36180 1 106 90 ARG . 36180 1 107 91 SER . 36180 1 108 92 ILE . 36180 1 109 93 GLY . 36180 1 110 94 GLU . 36180 1 111 95 THR . 36180 1 112 96 SER . 36180 1 113 97 PRO . 36180 1 114 98 SER . 36180 1 115 99 ALA . 36180 1 116 100 LEU . 36180 1 117 101 SER . 36180 1 118 102 ASP . 36180 1 119 103 PHE . 36180 1 120 104 LEU . 36180 1 121 105 THR . 36180 1 122 106 ARG . 36180 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 36180 1 . HIS 2 2 36180 1 . HIS 3 3 36180 1 . HIS 4 4 36180 1 . HIS 5 5 36180 1 . HIS 6 6 36180 1 . HIS 7 7 36180 1 . SER 8 8 36180 1 . SER 9 9 36180 1 . GLY 10 10 36180 1 . LEU 11 11 36180 1 . VAL 12 12 36180 1 . PRO 13 13 36180 1 . ARG 14 14 36180 1 . GLY 15 15 36180 1 . SER 16 16 36180 1 . GLN 17 17 36180 1 . ALA 18 18 36180 1 . ALA 19 19 36180 1 . SER 20 20 36180 1 . VAL 21 21 36180 1 . GLU 22 22 36180 1 . PRO 23 23 36180 1 . TYR 24 24 36180 1 . SER 25 25 36180 1 . ASP 26 26 36180 1 . ALA 27 27 36180 1 . ALA 28 28 36180 1 . PHE 29 29 36180 1 . THR 30 30 36180 1 . GLN 31 31 36180 1 . ALA 32 32 36180 1 . GLN 33 33 36180 1 . ALA 34 34 36180 1 . SER 35 35 36180 1 . GLY 36 36 36180 1 . ALA 37 37 36180 1 . PRO 38 38 36180 1 . VAL 39 39 36180 1 . LEU 40 40 36180 1 . VAL 41 41 36180 1 . ASP 42 42 36180 1 . VAL 43 43 36180 1 . TYR 44 44 36180 1 . ALA 45 45 36180 1 . ASP 46 46 36180 1 . TRP 47 47 36180 1 . CYS 48 48 36180 1 . PRO 49 49 36180 1 . VAL 50 50 36180 1 . CYS 51 51 36180 1 . LYS 52 52 36180 1 . ARG 53 53 36180 1 . GLN 54 54 36180 1 . GLU 55 55 36180 1 . ARG 56 56 36180 1 . GLU 57 57 36180 1 . LEU 58 58 36180 1 . THR 59 59 36180 1 . PRO 60 60 36180 1 . LEU 61 61 36180 1 . PHE 62 62 36180 1 . ALA 63 63 36180 1 . GLN 64 64 36180 1 . PRO 65 65 36180 1 . ALA 66 66 36180 1 . GLN 67 67 36180 1 . ARG 68 68 36180 1 . ASP 69 69 36180 1 . LEU 70 70 36180 1 . ARG 71 71 36180 1 . VAL 72 72 36180 1 . PHE 73 73 36180 1 . LYS 74 74 36180 1 . VAL 75 75 36180 1 . ASN 76 76 36180 1 . PHE 77 77 36180 1 . ASP 78 78 36180 1 . THR 79 79 36180 1 . GLN 80 80 36180 1 . LYS 81 81 36180 1 . ALA 82 82 36180 1 . ALA 83 83 36180 1 . LEU 84 84 36180 1 . GLN 85 85 36180 1 . GLN 86 86 36180 1 . PHE 87 87 36180 1 . ARG 88 88 36180 1 . VAL 89 89 36180 1 . SER 90 90 36180 1 . GLN 91 91 36180 1 . GLN 92 92 36180 1 . SER 93 93 36180 1 . THR 94 94 36180 1 . LEU 95 95 36180 1 . ILE 96 96 36180 1 . LEU 97 97 36180 1 . TYR 98 98 36180 1 . ARG 99 99 36180 1 . ASN 100 100 36180 1 . GLY 101 101 36180 1 . GLN 102 102 36180 1 . GLU 103 103 36180 1 . VAL 104 104 36180 1 . ARG 105 105 36180 1 . ARG 106 106 36180 1 . SER 107 107 36180 1 . ILE 108 108 36180 1 . GLY 109 109 36180 1 . GLU 110 110 36180 1 . THR 111 111 36180 1 . SER 112 112 36180 1 . PRO 113 113 36180 1 . SER 114 114 36180 1 . ALA 115 115 36180 1 . LEU 116 116 36180 1 . SER 117 117 36180 1 . ASP 118 118 36180 1 . PHE 119 119 36180 1 . LEU 120 120 36180 1 . THR 121 121 36180 1 . ARG 122 122 36180 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36180 _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 . 498217 organism . 'Edwardsiella tarda EIB202' 'Edwardsiella tarda' . . Bacteria . Edwardsiella 'Edwardsiella tarda' EIB202 . . . . . . . . . . ETAE_2186 . 36180 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36180 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 36180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36180 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] TRX3, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TRX3 '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36180 1 2 phosphate 'natural abundance' . . . . . buffer 20 . . mM . . . . 36180 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36180 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36180 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 36180 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 36180 1 pH 6.5 . pH 36180 1 pressure 1 . atm 36180 1 temperature 298 . K 36180 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36180 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36180 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36180 _Software.ID 2 _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 . . 36180 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36180 2 'peak picking' 36180 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 36180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36180 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 800 . . . 36180 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36180 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36180 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36180 1 3 '3D CC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36180 1 4 '3D HCC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36180 1 5 '3D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36180 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 36180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36180 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36180 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36180 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 36180 _Assigned_chem_shift_list.ID 1 _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' 1 $sample_1 isotropic 36180 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36180 1 3 '3D CC(CO)NH' 1 $sample_1 isotropic 36180 1 4 '3D HCC(CO)NH' 1 $sample_1 isotropic 36180 1 5 '3D NOESY' 1 $sample_1 isotropic 36180 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 17 17 GLN HA H 1 4.311 . . . . . . . A 1 GLN HA . 36180 1 2 . 1 1 17 17 GLN HB2 H 1 1.759 . . . . . . . A 1 GLN HB2 . 36180 1 3 . 1 1 17 17 GLN HB3 H 1 1.759 . . . . . . . A 1 GLN HB3 . 36180 1 4 . 1 1 17 17 GLN CA C 13 55.730 . . . . . . . A 1 GLN CA . 36180 1 5 . 1 1 17 17 GLN CB C 13 29.950 . . . . . . . A 1 GLN CB . 36180 1 6 . 1 1 18 18 ALA H H 1 7.926 . . . . . . . A 2 ALA H . 36180 1 7 . 1 1 18 18 ALA HA H 1 4.440 . . . . . . . A 2 ALA HA . 36180 1 8 . 1 1 18 18 ALA HB1 H 1 1.300 . . . . . . . A 2 ALA HB1 . 36180 1 9 . 1 1 18 18 ALA HB2 H 1 1.300 . . . . . . . A 2 ALA HB2 . 36180 1 10 . 1 1 18 18 ALA HB3 H 1 1.300 . . . . . . . A 2 ALA HB3 . 36180 1 11 . 1 1 18 18 ALA CA C 13 51.600 . . . . . . . A 2 ALA CA . 36180 1 12 . 1 1 18 18 ALA CB C 13 21.660 . . . . . . . A 2 ALA CB . 36180 1 13 . 1 1 18 18 ALA N N 15 123.500 . . . . . . . A 2 ALA N . 36180 1 14 . 1 1 19 19 ALA H H 1 7.874 . . . . . . . A 3 ALA H . 36180 1 15 . 1 1 19 19 ALA HA H 1 4.298 . . . . . . . A 3 ALA HA . 36180 1 16 . 1 1 19 19 ALA HB1 H 1 1.162 . . . . . . . A 3 ALA HB1 . 36180 1 17 . 1 1 19 19 ALA HB2 H 1 1.162 . . . . . . . A 3 ALA HB2 . 36180 1 18 . 1 1 19 19 ALA HB3 H 1 1.162 . . . . . . . A 3 ALA HB3 . 36180 1 19 . 1 1 19 19 ALA CA C 13 52.940 . . . . . . . A 3 ALA CA . 36180 1 20 . 1 1 19 19 ALA CB C 13 19.530 . . . . . . . A 3 ALA CB . 36180 1 21 . 1 1 19 19 ALA N N 15 121.800 . . . . . . . A 3 ALA N . 36180 1 22 . 1 1 20 20 SER H H 1 7.846 . . . . . . . A 4 SER H . 36180 1 23 . 1 1 20 20 SER HA H 1 4.384 . . . . . . . A 4 SER HA . 36180 1 24 . 1 1 20 20 SER HB2 H 1 3.732 . . . . . . . A 4 SER HB2 . 36180 1 25 . 1 1 20 20 SER HB3 H 1 3.732 . . . . . . . A 4 SER HB3 . 36180 1 26 . 1 1 20 20 SER CA C 13 57.380 . . . . . . . A 4 SER CA . 36180 1 27 . 1 1 20 20 SER CB C 13 64.290 . . . . . . . A 4 SER CB . 36180 1 28 . 1 1 20 20 SER N N 15 115.900 . . . . . . . A 4 SER N . 36180 1 29 . 1 1 21 21 VAL H H 1 8.116 . . . . . . . A 5 VAL H . 36180 1 30 . 1 1 21 21 VAL HA H 1 4.315 . . . . . . . A 5 VAL HA . 36180 1 31 . 1 1 21 21 VAL HB H 1 1.780 . . . . . . . A 5 VAL HB . 36180 1 32 . 1 1 21 21 VAL CA C 13 61.600 . . . . . . . A 5 VAL CA . 36180 1 33 . 1 1 21 21 VAL CB C 13 33.330 . . . . . . . A 5 VAL CB . 36180 1 34 . 1 1 21 21 VAL N N 15 125.200 . . . . . . . A 5 VAL N . 36180 1 35 . 1 1 22 22 GLU H H 1 8.471 . . . . . . . A 6 GLU H . 36180 1 36 . 1 1 22 22 GLU HA H 1 4.356 . . . . . . . A 6 GLU HA . 36180 1 37 . 1 1 22 22 GLU CA C 13 53.230 . . . . . . . A 6 GLU CA . 36180 1 38 . 1 1 22 22 GLU N N 15 126.800 . . . . . . . A 6 GLU N . 36180 1 39 . 1 1 24 24 TYR H H 1 8.909 . . . . . . . A 8 TYR H . 36180 1 40 . 1 1 24 24 TYR HA H 1 3.935 . . . . . . . A 8 TYR HA . 36180 1 41 . 1 1 24 24 TYR CA C 13 56.130 . . . . . . . A 8 TYR CA . 36180 1 42 . 1 1 24 24 TYR CB C 13 40.060 . . . . . . . A 8 TYR CB . 36180 1 43 . 1 1 24 24 TYR N N 15 122.500 . . . . . . . A 8 TYR N . 36180 1 44 . 1 1 25 25 SER HA H 1 4.036 . . . . . . . A 9 SER HA . 36180 1 45 . 1 1 25 25 SER HB2 H 1 3.867 . . . . . . . A 9 SER HB2 . 36180 1 46 . 1 1 25 25 SER HB3 H 1 3.867 . . . . . . . A 9 SER HB3 . 36180 1 47 . 1 1 25 25 SER CA C 13 57.400 . . . . . . . A 9 SER CA . 36180 1 48 . 1 1 25 25 SER CB C 13 65.750 . . . . . . . A 9 SER CB . 36180 1 49 . 1 1 25 25 SER N N 15 118.500 . . . . . . . A 9 SER N . 36180 1 50 . 1 1 26 26 ASP H H 1 8.711 . . . . . . . A 10 ASP H . 36180 1 51 . 1 1 26 26 ASP HA H 1 4.249 . . . . . . . A 10 ASP HA . 36180 1 52 . 1 1 26 26 ASP HB2 H 1 2.578 . . . . . . . A 10 ASP HB2 . 36180 1 53 . 1 1 26 26 ASP HB3 H 1 2.578 . . . . . . . A 10 ASP HB3 . 36180 1 54 . 1 1 26 26 ASP CA C 13 56.440 . . . . . . . A 10 ASP CA . 36180 1 55 . 1 1 26 26 ASP CB C 13 40.890 . . . . . . . A 10 ASP CB . 36180 1 56 . 1 1 26 26 ASP N N 15 123.000 . . . . . . . A 10 ASP N . 36180 1 57 . 1 1 27 27 ALA H H 1 8.725 . . . . . . . A 11 ALA H . 36180 1 58 . 1 1 27 27 ALA HA H 1 3.981 . . . . . . . A 11 ALA HA . 36180 1 59 . 1 1 27 27 ALA HB1 H 1 1.329 . . . . . . . A 11 ALA HB1 . 36180 1 60 . 1 1 27 27 ALA HB2 H 1 1.329 . . . . . . . A 11 ALA HB2 . 36180 1 61 . 1 1 27 27 ALA HB3 H 1 1.329 . . . . . . . A 11 ALA HB3 . 36180 1 62 . 1 1 27 27 ALA CA C 13 55.380 . . . . . . . A 11 ALA CA . 36180 1 63 . 1 1 27 27 ALA CB C 13 18.390 . . . . . . . A 11 ALA CB . 36180 1 64 . 1 1 27 27 ALA N N 15 121.300 . . . . . . . A 11 ALA N . 36180 1 65 . 1 1 28 28 ALA H H 1 7.164 . . . . . . . A 12 ALA H . 36180 1 66 . 1 1 28 28 ALA HA H 1 4.109 . . . . . . . A 12 ALA HA . 36180 1 67 . 1 1 28 28 ALA CA C 13 54.740 . . . . . . . A 12 ALA CA . 36180 1 68 . 1 1 28 28 ALA CB C 13 19.820 . . . . . . . A 12 ALA CB . 36180 1 69 . 1 1 28 28 ALA N N 15 119.200 . . . . . . . A 12 ALA N . 36180 1 70 . 1 1 30 30 THR H H 1 8.319 . . . . . . . A 14 THR H . 36180 1 71 . 1 1 30 30 THR HA H 1 4.122 . . . . . . . A 14 THR HA . 36180 1 72 . 1 1 30 30 THR HB H 1 3.503 . . . . . . . A 14 THR HB . 36180 1 73 . 1 1 30 30 THR CA C 13 66.840 . . . . . . . A 14 THR CA . 36180 1 74 . 1 1 30 30 THR CB C 13 68.500 . . . . . . . A 14 THR CB . 36180 1 75 . 1 1 30 30 THR N N 15 114.936 . . . . . . . A 14 THR N . 36180 1 76 . 1 1 31 31 GLN H H 1 7.553 . . . . . . . A 15 GLN H . 36180 1 77 . 1 1 31 31 GLN HA H 1 3.975 . . . . . . . A 15 GLN HA . 36180 1 78 . 1 1 31 31 GLN HB2 H 1 2.057 . . . . . . . A 15 GLN HB2 . 36180 1 79 . 1 1 31 31 GLN HB3 H 1 2.057 . . . . . . . A 15 GLN HB3 . 36180 1 80 . 1 1 31 31 GLN CA C 13 59.020 . . . . . . . A 15 GLN CA . 36180 1 81 . 1 1 31 31 GLN CB C 13 28.460 . . . . . . . A 15 GLN CB . 36180 1 82 . 1 1 31 31 GLN N N 15 121.025 . . . . . . . A 15 GLN N . 36180 1 83 . 1 1 32 32 ALA H H 1 8.103 . . . . . . . A 16 ALA H . 36180 1 84 . 1 1 32 32 ALA HA H 1 3.953 . . . . . . . A 16 ALA HA . 36180 1 85 . 1 1 32 32 ALA HB1 H 1 1.541 . . . . . . . A 16 ALA HB1 . 36180 1 86 . 1 1 32 32 ALA HB2 H 1 1.541 . . . . . . . A 16 ALA HB2 . 36180 1 87 . 1 1 32 32 ALA HB3 H 1 1.541 . . . . . . . A 16 ALA HB3 . 36180 1 88 . 1 1 32 32 ALA CA C 13 55.280 . . . . . . . A 16 ALA CA . 36180 1 89 . 1 1 32 32 ALA CB C 13 19.160 . . . . . . . A 16 ALA CB . 36180 1 90 . 1 1 32 32 ALA N N 15 122.700 . . . . . . . A 16 ALA N . 36180 1 91 . 1 1 33 33 GLN H H 1 8.350 . . . . . . . A 17 GLN H . 36180 1 92 . 1 1 33 33 GLN HA H 1 4.093 . . . . . . . A 17 GLN HA . 36180 1 93 . 1 1 33 33 GLN HB2 H 1 1.226 . . . . . . . A 17 GLN HB2 . 36180 1 94 . 1 1 33 33 GLN HB3 H 1 1.226 . . . . . . . A 17 GLN HB3 . 36180 1 95 . 1 1 33 33 GLN CA C 13 58.440 . . . . . . . A 17 GLN CA . 36180 1 96 . 1 1 33 33 GLN CB C 13 29.550 . . . . . . . A 17 GLN CB . 36180 1 97 . 1 1 33 33 GLN N N 15 118.100 . . . . . . . A 17 GLN N . 36180 1 98 . 1 1 34 34 ALA H H 1 7.515 . . . . . . . A 18 ALA H . 36180 1 99 . 1 1 34 34 ALA HA H 1 4.157 . . . . . . . A 18 ALA HA . 36180 1 100 . 1 1 34 34 ALA HB1 H 1 1.397 . . . . . . . A 18 ALA HB1 . 36180 1 101 . 1 1 34 34 ALA HB2 H 1 1.397 . . . . . . . A 18 ALA HB2 . 36180 1 102 . 1 1 34 34 ALA HB3 H 1 1.397 . . . . . . . A 18 ALA HB3 . 36180 1 103 . 1 1 34 34 ALA CA C 13 53.520 . . . . . . . A 18 ALA CA . 36180 1 104 . 1 1 34 34 ALA CB C 13 18.610 . . . . . . . A 18 ALA CB . 36180 1 105 . 1 1 34 34 ALA N N 15 120.200 . . . . . . . A 18 ALA N . 36180 1 106 . 1 1 35 35 SER H H 1 7.569 . . . . . . . A 19 SER H . 36180 1 107 . 1 1 35 35 SER HA H 1 4.283 . . . . . . . A 19 SER HA . 36180 1 108 . 1 1 35 35 SER HB2 H 1 4.059 . . . . . . . A 19 SER HB2 . 36180 1 109 . 1 1 35 35 SER HB3 H 1 4.059 . . . . . . . A 19 SER HB3 . 36180 1 110 . 1 1 35 35 SER CA C 13 60.180 . . . . . . . A 19 SER CA . 36180 1 111 . 1 1 35 35 SER CB C 13 64.820 . . . . . . . A 19 SER CB . 36180 1 112 . 1 1 35 35 SER N N 15 112.500 . . . . . . . A 19 SER N . 36180 1 113 . 1 1 36 36 GLY H H 1 7.793 . . . . . . . A 20 GLY H . 36180 1 114 . 1 1 36 36 GLY HA2 H 1 3.672 . . . . . . . A 20 GLY HA2 . 36180 1 115 . 1 1 36 36 GLY HA3 H 1 3.672 . . . . . . . A 20 GLY HA3 . 36180 1 116 . 1 1 36 36 GLY CA C 13 45.890 . . . . . . . A 20 GLY CA . 36180 1 117 . 1 1 36 36 GLY N N 15 111.416 . . . . . . . A 20 GLY N . 36180 1 118 . 1 1 37 37 ALA H H 1 7.545 . . . . . . . A 21 ALA H . 36180 1 119 . 1 1 37 37 ALA HA H 1 4.487 . . . . . . . A 21 ALA HA . 36180 1 120 . 1 1 37 37 ALA CA C 13 50.860 . . . . . . . A 21 ALA CA . 36180 1 121 . 1 1 37 37 ALA CB C 13 18.410 . . . . . . . A 21 ALA CB . 36180 1 122 . 1 1 37 37 ALA N N 15 125.160 . . . . . . . A 21 ALA N . 36180 1 123 . 1 1 39 39 VAL H H 1 8.667 . . . . . . . A 23 VAL H . 36180 1 124 . 1 1 39 39 VAL HA H 1 5.195 . . . . . . . A 23 VAL HA . 36180 1 125 . 1 1 39 39 VAL HB H 1 1.922 . . . . . . . A 23 VAL HB . 36180 1 126 . 1 1 39 39 VAL CA C 13 60.130 . . . . . . . A 23 VAL CA . 36180 1 127 . 1 1 39 39 VAL CB C 13 36.990 . . . . . . . A 23 VAL CB . 36180 1 128 . 1 1 39 39 VAL N N 15 122.300 . . . . . . . A 23 VAL N . 36180 1 129 . 1 1 40 40 LEU H H 1 9.296 . . . . . . . A 24 LEU H . 36180 1 130 . 1 1 40 40 LEU HA H 1 5.714 . . . . . . . A 24 LEU HA . 36180 1 131 . 1 1 40 40 LEU HB2 H 1 2.002 . . . . . . . A 24 LEU HB2 . 36180 1 132 . 1 1 40 40 LEU HB3 H 1 2.002 . . . . . . . A 24 LEU HB3 . 36180 1 133 . 1 1 40 40 LEU CA C 13 52.430 . . . . . . . A 24 LEU CA . 36180 1 134 . 1 1 40 40 LEU CB C 13 46.490 . . . . . . . A 24 LEU CB . 36180 1 135 . 1 1 40 40 LEU N N 15 127.930 . . . . . . . A 24 LEU N . 36180 1 136 . 1 1 41 41 VAL H H 1 9.829 . . . . . . . A 25 VAL H . 36180 1 137 . 1 1 41 41 VAL HA H 1 4.628 . . . . . . . A 25 VAL HA . 36180 1 138 . 1 1 41 41 VAL HB H 1 1.828 . . . . . . . A 25 VAL HB . 36180 1 139 . 1 1 41 41 VAL CA C 13 62.250 . . . . . . . A 25 VAL CA . 36180 1 140 . 1 1 41 41 VAL CB C 13 33.210 . . . . . . . A 25 VAL CB . 36180 1 141 . 1 1 41 41 VAL N N 15 128.200 . . . . . . . A 25 VAL N . 36180 1 142 . 1 1 42 42 ASP H H 1 8.815 . . . . . . . A 26 ASP H . 36180 1 143 . 1 1 42 42 ASP HA H 1 5.143 . . . . . . . A 26 ASP HA . 36180 1 144 . 1 1 42 42 ASP HB2 H 1 2.106 . . . . . . . A 26 ASP HB2 . 36180 1 145 . 1 1 42 42 ASP HB3 H 1 2.106 . . . . . . . A 26 ASP HB3 . 36180 1 146 . 1 1 42 42 ASP CA C 13 50.840 . . . . . . . A 26 ASP CA . 36180 1 147 . 1 1 42 42 ASP CB C 13 40.090 . . . . . . . A 26 ASP CB . 36180 1 148 . 1 1 42 42 ASP N N 15 126.200 . . . . . . . A 26 ASP N . 36180 1 149 . 1 1 43 43 VAL H H 1 8.927 . . . . . . . A 27 VAL H . 36180 1 150 . 1 1 43 43 VAL HA H 1 4.875 . . . . . . . A 27 VAL HA . 36180 1 151 . 1 1 43 43 VAL HB H 1 2.260 . . . . . . . A 27 VAL HB . 36180 1 152 . 1 1 43 43 VAL CA C 13 61.970 . . . . . . . A 27 VAL CA . 36180 1 153 . 1 1 43 43 VAL CB C 13 30.920 . . . . . . . A 27 VAL CB . 36180 1 154 . 1 1 43 43 VAL N N 15 128.853 . . . . . . . A 27 VAL N . 36180 1 155 . 1 1 44 44 TYR H H 1 9.039 . . . . . . . A 28 TYR H . 36180 1 156 . 1 1 44 44 TYR HA H 1 5.394 . . . . . . . A 28 TYR HA . 36180 1 157 . 1 1 44 44 TYR HB2 H 1 2.617 . . . . . . . A 28 TYR HB2 . 36180 1 158 . 1 1 44 44 TYR HB3 H 1 2.617 . . . . . . . A 28 TYR HB3 . 36180 1 159 . 1 1 44 44 TYR CA C 13 55.530 . . . . . . . A 28 TYR CA . 36180 1 160 . 1 1 44 44 TYR CB C 13 43.590 . . . . . . . A 28 TYR CB . 36180 1 161 . 1 1 44 44 TYR N N 15 129.100 . . . . . . . A 28 TYR N . 36180 1 162 . 1 1 45 45 ALA H H 1 7.077 . . . . . . . A 29 ALA H . 36180 1 163 . 1 1 45 45 ALA HA H 1 4.412 . . . . . . . A 29 ALA HA . 36180 1 164 . 1 1 45 45 ALA CA C 13 50.360 . . . . . . . A 29 ALA CA . 36180 1 165 . 1 1 45 45 ALA CB C 13 21.900 . . . . . . . A 29 ALA CB . 36180 1 166 . 1 1 45 45 ALA N N 15 121.800 . . . . . . . A 29 ALA N . 36180 1 167 . 1 1 46 46 ASP H H 1 9.346 . . . . . . . A 30 ASP H . 36180 1 168 . 1 1 46 46 ASP HA H 1 4.386 . . . . . . . A 30 ASP HA . 36180 1 169 . 1 1 46 46 ASP CA C 13 57.140 . . . . . . . A 30 ASP CA . 36180 1 170 . 1 1 46 46 ASP CB C 13 41.550 . . . . . . . A 30 ASP CB . 36180 1 171 . 1 1 46 46 ASP N N 15 122.900 . . . . . . . A 30 ASP N . 36180 1 172 . 1 1 48 48 CYS H H 1 6.474 . . . . . . . A 32 CYS H . 36180 1 173 . 1 1 48 48 CYS HA H 1 4.324 . . . . . . . A 32 CYS HA . 36180 1 174 . 1 1 48 48 CYS CA C 13 57.070 . . . . . . . A 32 CYS CA . 36180 1 175 . 1 1 48 48 CYS CB C 13 30.480 . . . . . . . A 32 CYS CB . 36180 1 176 . 1 1 48 48 CYS N N 15 126.845 . . . . . . . A 32 CYS N . 36180 1 177 . 1 1 50 50 VAL H H 1 9.229 . . . . . . . A 34 VAL H . 36180 1 178 . 1 1 50 50 VAL HA H 1 3.545 . . . . . . . A 34 VAL HA . 36180 1 179 . 1 1 50 50 VAL HB H 1 2.167 . . . . . . . A 34 VAL HB . 36180 1 180 . 1 1 50 50 VAL CA C 13 66.910 . . . . . . . A 34 VAL CA . 36180 1 181 . 1 1 50 50 VAL CB C 13 32.070 . . . . . . . A 34 VAL CB . 36180 1 182 . 1 1 50 50 VAL N N 15 127.700 . . . . . . . A 34 VAL N . 36180 1 183 . 1 1 51 51 CYS H H 1 9.245 . . . . . . . A 35 CYS H . 36180 1 184 . 1 1 51 51 CYS HA H 1 4.196 . . . . . . . A 35 CYS HA . 36180 1 185 . 1 1 51 51 CYS HB2 H 1 2.906 . . . . . . . A 35 CYS HB2 . 36180 1 186 . 1 1 51 51 CYS HB3 H 1 2.906 . . . . . . . A 35 CYS HB3 . 36180 1 187 . 1 1 51 51 CYS CA C 13 63.080 . . . . . . . A 35 CYS CA . 36180 1 188 . 1 1 51 51 CYS CB C 13 28.390 . . . . . . . A 35 CYS CB . 36180 1 189 . 1 1 51 51 CYS N N 15 125.500 . . . . . . . A 35 CYS N . 36180 1 190 . 1 1 52 52 LYS H H 1 8.025 . . . . . . . A 36 LYS H . 36180 1 191 . 1 1 52 52 LYS HA H 1 3.993 . . . . . . . A 36 LYS HA . 36180 1 192 . 1 1 52 52 LYS HB2 H 1 1.686 . . . . . . . A 36 LYS HB2 . 36180 1 193 . 1 1 52 52 LYS HB3 H 1 1.686 . . . . . . . A 36 LYS HB3 . 36180 1 194 . 1 1 52 52 LYS CA C 13 59.590 . . . . . . . A 36 LYS CA . 36180 1 195 . 1 1 52 52 LYS CB C 13 32.070 . . . . . . . A 36 LYS CB . 36180 1 196 . 1 1 52 52 LYS N N 15 120.400 . . . . . . . A 36 LYS N . 36180 1 197 . 1 1 53 53 ARG H H 1 7.432 . . . . . . . A 37 ARG H . 36180 1 198 . 1 1 53 53 ARG HA H 1 4.017 . . . . . . . A 37 ARG HA . 36180 1 199 . 1 1 53 53 ARG HB2 H 1 2.001 . . . . . . . A 37 ARG HB2 . 36180 1 200 . 1 1 53 53 ARG HB3 H 1 2.001 . . . . . . . A 37 ARG HB3 . 36180 1 201 . 1 1 53 53 ARG CA C 13 59.070 . . . . . . . A 37 ARG CA . 36180 1 202 . 1 1 53 53 ARG CB C 13 29.840 . . . . . . . A 37 ARG CB . 36180 1 203 . 1 1 53 53 ARG N N 15 120.600 . . . . . . . A 37 ARG N . 36180 1 204 . 1 1 54 54 GLN H H 1 8.670 . . . . . . . A 38 GLN H . 36180 1 205 . 1 1 54 54 GLN HA H 1 3.521 . . . . . . . A 38 GLN HA . 36180 1 206 . 1 1 54 54 GLN HB2 H 1 1.629 . . . . . . . A 38 GLN HB2 . 36180 1 207 . 1 1 54 54 GLN HB3 H 1 1.629 . . . . . . . A 38 GLN HB3 . 36180 1 208 . 1 1 54 54 GLN CA C 13 60.400 . . . . . . . A 38 GLN CA . 36180 1 209 . 1 1 54 54 GLN CB C 13 29.040 . . . . . . . A 38 GLN CB . 36180 1 210 . 1 1 54 54 GLN N N 15 118.223 . . . . . . . A 38 GLN N . 36180 1 211 . 1 1 55 55 GLU H H 1 8.267 . . . . . . . A 39 GLU H . 36180 1 212 . 1 1 55 55 GLU HA H 1 3.770 . . . . . . . A 39 GLU HA . 36180 1 213 . 1 1 55 55 GLU HB2 H 1 2.013 . . . . . . . A 39 GLU HB2 . 36180 1 214 . 1 1 55 55 GLU HB3 H 1 2.013 . . . . . . . A 39 GLU HB3 . 36180 1 215 . 1 1 55 55 GLU CA C 13 59.870 . . . . . . . A 39 GLU CA . 36180 1 216 . 1 1 55 55 GLU CB C 13 29.560 . . . . . . . A 39 GLU CB . 36180 1 217 . 1 1 55 55 GLU N N 15 118.600 . . . . . . . A 39 GLU N . 36180 1 218 . 1 1 56 56 ARG H H 1 7.338 . . . . . . . A 40 ARG H . 36180 1 219 . 1 1 56 56 ARG HA H 1 3.989 . . . . . . . A 40 ARG HA . 36180 1 220 . 1 1 56 56 ARG HB2 H 1 1.740 . . . . . . . A 40 ARG HB2 . 36180 1 221 . 1 1 56 56 ARG HB3 H 1 1.740 . . . . . . . A 40 ARG HB3 . 36180 1 222 . 1 1 56 56 ARG CA C 13 58.930 . . . . . . . A 40 ARG CA . 36180 1 223 . 1 1 56 56 ARG CB C 13 30.360 . . . . . . . A 40 ARG CB . 36180 1 224 . 1 1 56 56 ARG N N 15 118.360 . . . . . . . A 40 ARG N . 36180 1 225 . 1 1 57 57 GLU H H 1 7.588 . . . . . . . A 41 GLU H . 36180 1 226 . 1 1 57 57 GLU HA H 1 4.552 . . . . . . . A 41 GLU HA . 36180 1 227 . 1 1 57 57 GLU HB2 H 1 1.485 . . . . . . . A 41 GLU HB2 . 36180 1 228 . 1 1 57 57 GLU HB3 H 1 1.485 . . . . . . . A 41 GLU HB3 . 36180 1 229 . 1 1 57 57 GLU CA C 13 56.100 . . . . . . . A 41 GLU CA . 36180 1 230 . 1 1 57 57 GLU CB C 13 30.150 . . . . . . . A 41 GLU CB . 36180 1 231 . 1 1 57 57 GLU N N 15 114.941 . . . . . . . A 41 GLU N . 36180 1 232 . 1 1 58 58 LEU H H 1 8.713 . . . . . . . A 42 LEU H . 36180 1 233 . 1 1 58 58 LEU HA H 1 3.589 . . . . . . . A 42 LEU HA . 36180 1 234 . 1 1 58 58 LEU HB2 H 1 1.474 . . . . . . . A 42 LEU HB2 . 36180 1 235 . 1 1 58 58 LEU HB3 H 1 1.474 . . . . . . . A 42 LEU HB3 . 36180 1 236 . 1 1 58 58 LEU CA C 13 56.780 . . . . . . . A 42 LEU CA . 36180 1 237 . 1 1 58 58 LEU CB C 13 41.790 . . . . . . . A 42 LEU CB . 36180 1 238 . 1 1 58 58 LEU N N 15 118.379 . . . . . . . A 42 LEU N . 36180 1 239 . 1 1 59 59 THR H H 1 7.315 . . . . . . . A 43 THR H . 36180 1 240 . 1 1 59 59 THR HA H 1 4.274 . . . . . . . A 43 THR HA . 36180 1 241 . 1 1 59 59 THR CA C 13 67.820 . . . . . . . A 43 THR CA . 36180 1 242 . 1 1 59 59 THR CB C 13 70.180 . . . . . . . A 43 THR CB . 36180 1 243 . 1 1 59 59 THR N N 15 112.785 . . . . . . . A 43 THR N . 36180 1 244 . 1 1 61 61 LEU H H 1 6.614 . . . . . . . A 45 LEU H . 36180 1 245 . 1 1 61 61 LEU HA H 1 3.988 . . . . . . . A 45 LEU HA . 36180 1 246 . 1 1 61 61 LEU HB2 H 1 1.810 . . . . . . . A 45 LEU HB2 . 36180 1 247 . 1 1 61 61 LEU HB3 H 1 1.810 . . . . . . . A 45 LEU HB3 . 36180 1 248 . 1 1 61 61 LEU CA C 13 57.630 . . . . . . . A 45 LEU CA . 36180 1 249 . 1 1 61 61 LEU CB C 13 40.900 . . . . . . . A 45 LEU CB . 36180 1 250 . 1 1 61 61 LEU N N 15 117.800 . . . . . . . A 45 LEU N . 36180 1 251 . 1 1 62 62 PHE H H 1 8.101 . . . . . . . A 46 PHE H . 36180 1 252 . 1 1 62 62 PHE HA H 1 4.407 . . . . . . . A 46 PHE HA . 36180 1 253 . 1 1 62 62 PHE HB2 H 1 3.340 . . . . . . . A 46 PHE HB2 . 36180 1 254 . 1 1 62 62 PHE HB3 H 1 3.340 . . . . . . . A 46 PHE HB3 . 36180 1 255 . 1 1 62 62 PHE CA C 13 55.710 . . . . . . . A 46 PHE CA . 36180 1 256 . 1 1 62 62 PHE CB C 13 37.150 . . . . . . . A 46 PHE CB . 36180 1 257 . 1 1 62 62 PHE N N 15 117.870 . . . . . . . A 46 PHE N . 36180 1 258 . 1 1 63 63 ALA H H 1 7.130 . . . . . . . A 47 ALA H . 36180 1 259 . 1 1 63 63 ALA HA H 1 4.462 . . . . . . . A 47 ALA HA . 36180 1 260 . 1 1 63 63 ALA HB1 H 1 1.476 . . . . . . . A 47 ALA HB1 . 36180 1 261 . 1 1 63 63 ALA HB2 H 1 1.476 . . . . . . . A 47 ALA HB2 . 36180 1 262 . 1 1 63 63 ALA HB3 H 1 1.476 . . . . . . . A 47 ALA HB3 . 36180 1 263 . 1 1 63 63 ALA CA C 13 51.980 . . . . . . . A 47 ALA CA . 36180 1 264 . 1 1 63 63 ALA CB C 13 19.450 . . . . . . . A 47 ALA CB . 36180 1 265 . 1 1 63 63 ALA N N 15 118.365 . . . . . . . A 47 ALA N . 36180 1 266 . 1 1 64 64 GLN H H 1 7.315 . . . . . . . A 48 GLN H . 36180 1 267 . 1 1 64 64 GLN HA H 1 4.553 . . . . . . . A 48 GLN HA . 36180 1 268 . 1 1 64 64 GLN CA C 13 54.260 . . . . . . . A 48 GLN CA . 36180 1 269 . 1 1 64 64 GLN CB C 13 27.950 . . . . . . . A 48 GLN CB . 36180 1 270 . 1 1 64 64 GLN N N 15 119.123 . . . . . . . A 48 GLN N . 36180 1 271 . 1 1 66 66 ALA H H 1 8.288 . . . . . . . A 50 ALA H . 36180 1 272 . 1 1 66 66 ALA HA H 1 4.119 . . . . . . . A 50 ALA HA . 36180 1 273 . 1 1 66 66 ALA HB1 H 1 1.398 . . . . . . . A 50 ALA HB1 . 36180 1 274 . 1 1 66 66 ALA HB2 H 1 1.398 . . . . . . . A 50 ALA HB2 . 36180 1 275 . 1 1 66 66 ALA HB3 H 1 1.398 . . . . . . . A 50 ALA HB3 . 36180 1 276 . 1 1 66 66 ALA CA C 13 54.610 . . . . . . . A 50 ALA CA . 36180 1 277 . 1 1 66 66 ALA CB C 13 18.690 . . . . . . . A 50 ALA CB . 36180 1 278 . 1 1 66 66 ALA N N 15 118.264 . . . . . . . A 50 ALA N . 36180 1 279 . 1 1 67 67 GLN H H 1 7.821 . . . . . . . A 51 GLN H . 36180 1 280 . 1 1 67 67 GLN HA H 1 4.604 . . . . . . . A 51 GLN HA . 36180 1 281 . 1 1 67 67 GLN HB2 H 1 2.212 . . . . . . . A 51 GLN HB2 . 36180 1 282 . 1 1 67 67 GLN HB3 H 1 2.212 . . . . . . . A 51 GLN HB3 . 36180 1 283 . 1 1 67 67 GLN CA C 13 55.340 . . . . . . . A 51 GLN CA . 36180 1 284 . 1 1 67 67 GLN CB C 13 29.880 . . . . . . . A 51 GLN CB . 36180 1 285 . 1 1 67 67 GLN N N 15 114.883 . . . . . . . A 51 GLN N . 36180 1 286 . 1 1 68 68 ARG H H 1 7.296 . . . . . . . A 52 ARG H . 36180 1 287 . 1 1 68 68 ARG HA H 1 3.805 . . . . . . . A 52 ARG HA . 36180 1 288 . 1 1 68 68 ARG HB2 H 1 1.721 . . . . . . . A 52 ARG HB2 . 36180 1 289 . 1 1 68 68 ARG HB3 H 1 1.721 . . . . . . . A 52 ARG HB3 . 36180 1 290 . 1 1 68 68 ARG CA C 13 59.250 . . . . . . . A 52 ARG CA . 36180 1 291 . 1 1 68 68 ARG CB C 13 30.040 . . . . . . . A 52 ARG CB . 36180 1 292 . 1 1 68 68 ARG N N 15 117.885 . . . . . . . A 52 ARG N . 36180 1 293 . 1 1 69 69 ASP H H 1 8.134 . . . . . . . A 53 ASP H . 36180 1 294 . 1 1 69 69 ASP HA H 1 4.611 . . . . . . . A 53 ASP HA . 36180 1 295 . 1 1 69 69 ASP HB2 H 1 2.564 . . . . . . . A 53 ASP HB2 . 36180 1 296 . 1 1 69 69 ASP HB3 H 1 2.564 . . . . . . . A 53 ASP HB3 . 36180 1 297 . 1 1 69 69 ASP CA C 13 53.970 . . . . . . . A 53 ASP CA . 36180 1 298 . 1 1 69 69 ASP CB C 13 41.120 . . . . . . . A 53 ASP CB . 36180 1 299 . 1 1 69 69 ASP N N 15 115.809 . . . . . . . A 53 ASP N . 36180 1 300 . 1 1 70 70 LEU H H 1 7.400 . . . . . . . A 54 LEU H . 36180 1 301 . 1 1 70 70 LEU HA H 1 4.140 . . . . . . . A 54 LEU HA . 36180 1 302 . 1 1 70 70 LEU HB2 H 1 1.416 . . . . . . . A 54 LEU HB2 . 36180 1 303 . 1 1 70 70 LEU HB3 H 1 1.416 . . . . . . . A 54 LEU HB3 . 36180 1 304 . 1 1 70 70 LEU CA C 13 56.010 . . . . . . . A 54 LEU CA . 36180 1 305 . 1 1 70 70 LEU CB C 13 43.090 . . . . . . . A 54 LEU CB . 36180 1 306 . 1 1 70 70 LEU N N 15 121.872 . . . . . . . A 54 LEU N . 36180 1 307 . 1 1 71 71 ARG H H 1 8.333 . . . . . . . A 55 ARG H . 36180 1 308 . 1 1 71 71 ARG HA H 1 4.529 . . . . . . . A 55 ARG HA . 36180 1 309 . 1 1 71 71 ARG HB2 H 1 1.576 . . . . . . . A 55 ARG HB2 . 36180 1 310 . 1 1 71 71 ARG HB3 H 1 1.576 . . . . . . . A 55 ARG HB3 . 36180 1 311 . 1 1 71 71 ARG CA C 13 53.100 . . . . . . . A 55 ARG CA . 36180 1 312 . 1 1 71 71 ARG CB C 13 29.800 . . . . . . . A 55 ARG CB . 36180 1 313 . 1 1 71 71 ARG N N 15 127.280 . . . . . . . A 55 ARG N . 36180 1 314 . 1 1 72 72 VAL H H 1 8.350 . . . . . . . A 56 VAL H . 36180 1 315 . 1 1 72 72 VAL HA H 1 4.904 . . . . . . . A 56 VAL HA . 36180 1 316 . 1 1 72 72 VAL HB H 1 1.940 . . . . . . . A 56 VAL HB . 36180 1 317 . 1 1 72 72 VAL CA C 13 60.640 . . . . . . . A 56 VAL CA . 36180 1 318 . 1 1 72 72 VAL CB C 13 32.690 . . . . . . . A 56 VAL CB . 36180 1 319 . 1 1 72 72 VAL N N 15 123.196 . . . . . . . A 56 VAL N . 36180 1 320 . 1 1 73 73 PHE H H 1 9.316 . . . . . . . A 57 PHE H . 36180 1 321 . 1 1 73 73 PHE HA H 1 5.628 . . . . . . . A 57 PHE HA . 36180 1 322 . 1 1 73 73 PHE HB2 H 1 2.895 . . . . . . . A 57 PHE HB2 . 36180 1 323 . 1 1 73 73 PHE HB3 H 1 2.895 . . . . . . . A 57 PHE HB3 . 36180 1 324 . 1 1 73 73 PHE CA C 13 56.180 . . . . . . . A 57 PHE CA . 36180 1 325 . 1 1 73 73 PHE CB C 13 43.290 . . . . . . . A 57 PHE CB . 36180 1 326 . 1 1 73 73 PHE N N 15 124.331 . . . . . . . A 57 PHE N . 36180 1 327 . 1 1 74 74 LYS H H 1 8.868 . . . . . . . A 58 LYS H . 36180 1 328 . 1 1 74 74 LYS HA H 1 5.183 . . . . . . . A 58 LYS HA . 36180 1 329 . 1 1 74 74 LYS HB2 H 1 1.335 . . . . . . . A 58 LYS HB2 . 36180 1 330 . 1 1 74 74 LYS HB3 H 1 1.335 . . . . . . . A 58 LYS HB3 . 36180 1 331 . 1 1 74 74 LYS CA C 13 55.090 . . . . . . . A 58 LYS CA . 36180 1 332 . 1 1 74 74 LYS CB C 13 32.330 . . . . . . . A 58 LYS CB . 36180 1 333 . 1 1 74 74 LYS N N 15 122.728 . . . . . . . A 58 LYS N . 36180 1 334 . 1 1 75 75 VAL H H 1 9.384 . . . . . . . A 59 VAL H . 36180 1 335 . 1 1 75 75 VAL HA H 1 4.522 . . . . . . . A 59 VAL HA . 36180 1 336 . 1 1 75 75 VAL HB H 1 1.815 . . . . . . . A 59 VAL HB . 36180 1 337 . 1 1 75 75 VAL CA C 13 60.240 . . . . . . . A 59 VAL CA . 36180 1 338 . 1 1 75 75 VAL CB C 13 33.890 . . . . . . . A 59 VAL CB . 36180 1 339 . 1 1 75 75 VAL N N 15 129.229 . . . . . . . A 59 VAL N . 36180 1 340 . 1 1 76 76 ASN H H 1 9.335 . . . . . . . A 60 ASN H . 36180 1 341 . 1 1 76 76 ASN HA H 1 3.855 . . . . . . . A 60 ASN HA . 36180 1 342 . 1 1 76 76 ASN HB2 H 1 2.613 . . . . . . . A 60 ASN HB2 . 36180 1 343 . 1 1 76 76 ASN HB3 H 1 2.613 . . . . . . . A 60 ASN HB3 . 36180 1 344 . 1 1 76 76 ASN CA C 13 53.390 . . . . . . . A 60 ASN CA . 36180 1 345 . 1 1 76 76 ASN CB C 13 38.580 . . . . . . . A 60 ASN CB . 36180 1 346 . 1 1 76 76 ASN N N 15 127.442 . . . . . . . A 60 ASN N . 36180 1 347 . 1 1 77 77 PHE H H 1 9.109 . . . . . . . A 61 PHE H . 36180 1 348 . 1 1 77 77 PHE HA H 1 3.741 . . . . . . . A 61 PHE HA . 36180 1 349 . 1 1 77 77 PHE HB2 H 1 2.511 . . . . . . . A 61 PHE HB2 . 36180 1 350 . 1 1 77 77 PHE HB3 H 1 2.511 . . . . . . . A 61 PHE HB3 . 36180 1 351 . 1 1 77 77 PHE CA C 13 60.700 . . . . . . . A 61 PHE CA . 36180 1 352 . 1 1 77 77 PHE CB C 13 42.030 . . . . . . . A 61 PHE CB . 36180 1 353 . 1 1 77 77 PHE N N 15 127.000 . . . . . . . A 61 PHE N . 36180 1 354 . 1 1 78 78 ASP H H 1 8.117 . . . . . . . A 62 ASP H . 36180 1 355 . 1 1 78 78 ASP HA H 1 4.442 . . . . . . . A 62 ASP HA . 36180 1 356 . 1 1 78 78 ASP HB2 H 1 2.703 . . . . . . . A 62 ASP HB2 . 36180 1 357 . 1 1 78 78 ASP HB3 H 1 2.703 . . . . . . . A 62 ASP HB3 . 36180 1 358 . 1 1 78 78 ASP CA C 13 56.750 . . . . . . . A 62 ASP CA . 36180 1 359 . 1 1 78 78 ASP CB C 13 42.200 . . . . . . . A 62 ASP CB . 36180 1 360 . 1 1 78 78 ASP N N 15 112.000 . . . . . . . A 62 ASP N . 36180 1 361 . 1 1 79 79 THR H H 1 7.241 . . . . . . . A 63 THR H . 36180 1 362 . 1 1 79 79 THR HA H 1 4.580 . . . . . . . A 63 THR HA . 36180 1 363 . 1 1 79 79 THR HB H 1 4.386 . . . . . . . A 63 THR HB . 36180 1 364 . 1 1 79 79 THR CA C 13 62.050 . . . . . . . A 63 THR CA . 36180 1 365 . 1 1 79 79 THR CB C 13 69.420 . . . . . . . A 63 THR CB . 36180 1 366 . 1 1 79 79 THR N N 15 105.976 . . . . . . . A 63 THR N . 36180 1 367 . 1 1 81 81 LYS H H 1 7.520 . . . . . . . A 65 LYS H . 36180 1 368 . 1 1 81 81 LYS HA H 1 3.682 . . . . . . . A 65 LYS HA . 36180 1 369 . 1 1 81 81 LYS HB2 H 1 1.690 . . . . . . . A 65 LYS HB2 . 36180 1 370 . 1 1 81 81 LYS HB3 H 1 1.690 . . . . . . . A 65 LYS HB3 . 36180 1 371 . 1 1 81 81 LYS CA C 13 58.220 . . . . . . . A 65 LYS CA . 36180 1 372 . 1 1 81 81 LYS CB C 13 31.680 . . . . . . . A 65 LYS CB . 36180 1 373 . 1 1 81 81 LYS N N 15 116.454 . . . . . . . A 65 LYS N . 36180 1 374 . 1 1 82 82 ALA H H 1 8.616 . . . . . . . A 66 ALA H . 36180 1 375 . 1 1 82 82 ALA HA H 1 4.106 . . . . . . . A 66 ALA HA . 36180 1 376 . 1 1 82 82 ALA HB1 H 1 1.393 . . . . . . . A 66 ALA HB1 . 36180 1 377 . 1 1 82 82 ALA HB2 H 1 1.393 . . . . . . . A 66 ALA HB2 . 36180 1 378 . 1 1 82 82 ALA HB3 H 1 1.393 . . . . . . . A 66 ALA HB3 . 36180 1 379 . 1 1 82 82 ALA CA C 13 55.170 . . . . . . . A 66 ALA CA . 36180 1 380 . 1 1 82 82 ALA CB C 13 17.780 . . . . . . . A 66 ALA CB . 36180 1 381 . 1 1 82 82 ALA N N 15 122.152 . . . . . . . A 66 ALA N . 36180 1 382 . 1 1 83 83 ALA H H 1 7.500 . . . . . . . A 67 ALA H . 36180 1 383 . 1 1 83 83 ALA HA H 1 3.897 . . . . . . . A 67 ALA HA . 36180 1 384 . 1 1 83 83 ALA HB1 H 1 1.039 . . . . . . . A 67 ALA HB1 . 36180 1 385 . 1 1 83 83 ALA HB2 H 1 1.039 . . . . . . . A 67 ALA HB2 . 36180 1 386 . 1 1 83 83 ALA HB3 H 1 1.039 . . . . . . . A 67 ALA HB3 . 36180 1 387 . 1 1 83 83 ALA CA C 13 54.260 . . . . . . . A 67 ALA CA . 36180 1 388 . 1 1 83 83 ALA CB C 13 18.300 . . . . . . . A 67 ALA CB . 36180 1 389 . 1 1 83 83 ALA N N 15 121.109 . . . . . . . A 67 ALA N . 36180 1 390 . 1 1 84 84 LEU H H 1 7.394 . . . . . . . A 68 LEU H . 36180 1 391 . 1 1 84 84 LEU HA H 1 3.813 . . . . . . . A 68 LEU HA . 36180 1 392 . 1 1 84 84 LEU HB2 H 1 1.880 . . . . . . . A 68 LEU HB2 . 36180 1 393 . 1 1 84 84 LEU HB3 H 1 1.880 . . . . . . . A 68 LEU HB3 . 36180 1 394 . 1 1 84 84 LEU CA C 13 58.150 . . . . . . . A 68 LEU CA . 36180 1 395 . 1 1 84 84 LEU CB C 13 39.820 . . . . . . . A 68 LEU CB . 36180 1 396 . 1 1 84 84 LEU N N 15 114.052 . . . . . . . A 68 LEU N . 36180 1 397 . 1 1 85 85 GLN H H 1 7.329 . . . . . . . A 69 GLN H . 36180 1 398 . 1 1 85 85 GLN HA H 1 4.086 . . . . . . . A 69 GLN HA . 36180 1 399 . 1 1 85 85 GLN HB2 H 1 2.112 . . . . . . . A 69 GLN HB2 . 36180 1 400 . 1 1 85 85 GLN HB3 H 1 2.112 . . . . . . . A 69 GLN HB3 . 36180 1 401 . 1 1 85 85 GLN CA C 13 58.760 . . . . . . . A 69 GLN CA . 36180 1 402 . 1 1 85 85 GLN CB C 13 28.360 . . . . . . . A 69 GLN CB . 36180 1 403 . 1 1 85 85 GLN N N 15 116.666 . . . . . . . A 69 GLN N . 36180 1 404 . 1 1 86 86 GLN H H 1 7.654 . . . . . . . A 70 GLN H . 36180 1 405 . 1 1 86 86 GLN HA H 1 3.872 . . . . . . . A 70 GLN HA . 36180 1 406 . 1 1 86 86 GLN HB2 H 1 1.555 . . . . . . . A 70 GLN HB2 . 36180 1 407 . 1 1 86 86 GLN HB3 H 1 1.555 . . . . . . . A 70 GLN HB3 . 36180 1 408 . 1 1 86 86 GLN CA C 13 58.450 . . . . . . . A 70 GLN CA . 36180 1 409 . 1 1 86 86 GLN CB C 13 28.230 . . . . . . . A 70 GLN CB . 36180 1 410 . 1 1 86 86 GLN N N 15 119.849 . . . . . . . A 70 GLN N . 36180 1 411 . 1 1 87 87 PHE H H 1 7.571 . . . . . . . A 71 PHE H . 36180 1 412 . 1 1 87 87 PHE HA H 1 4.544 . . . . . . . A 71 PHE HA . 36180 1 413 . 1 1 87 87 PHE HB2 H 1 2.368 . . . . . . . A 71 PHE HB2 . 36180 1 414 . 1 1 87 87 PHE HB3 H 1 2.368 . . . . . . . A 71 PHE HB3 . 36180 1 415 . 1 1 87 87 PHE CA C 13 58.680 . . . . . . . A 71 PHE CA . 36180 1 416 . 1 1 87 87 PHE CB C 13 39.980 . . . . . . . A 71 PHE CB . 36180 1 417 . 1 1 87 87 PHE N N 15 114.725 . . . . . . . A 71 PHE N . 36180 1 418 . 1 1 88 88 ARG H H 1 7.844 . . . . . . . A 72 ARG H . 36180 1 419 . 1 1 88 88 ARG HA H 1 3.914 . . . . . . . A 72 ARG HA . 36180 1 420 . 1 1 88 88 ARG HB2 H 1 1.864 . . . . . . . A 72 ARG HB2 . 36180 1 421 . 1 1 88 88 ARG HB3 H 1 1.864 . . . . . . . A 72 ARG HB3 . 36180 1 422 . 1 1 88 88 ARG CA C 13 57.100 . . . . . . . A 72 ARG CA . 36180 1 423 . 1 1 88 88 ARG CB C 13 26.860 . . . . . . . A 72 ARG CB . 36180 1 424 . 1 1 88 88 ARG N N 15 118.800 . . . . . . . A 72 ARG N . 36180 1 425 . 1 1 89 89 VAL H H 1 8.046 . . . . . . . A 73 VAL H . 36180 1 426 . 1 1 89 89 VAL HA H 1 4.261 . . . . . . . A 73 VAL HA . 36180 1 427 . 1 1 89 89 VAL HB H 1 1.856 . . . . . . . A 73 VAL HB . 36180 1 428 . 1 1 89 89 VAL CA C 13 61.680 . . . . . . . A 73 VAL CA . 36180 1 429 . 1 1 89 89 VAL CB C 13 34.660 . . . . . . . A 73 VAL CB . 36180 1 430 . 1 1 89 89 VAL N N 15 118.500 . . . . . . . A 73 VAL N . 36180 1 431 . 1 1 90 90 SER H H 1 8.387 . . . . . . . A 74 SER H . 36180 1 432 . 1 1 90 90 SER HA H 1 4.753 . . . . . . . A 74 SER HA . 36180 1 433 . 1 1 90 90 SER HB2 H 1 3.809 . . . . . . . A 74 SER HB2 . 36180 1 434 . 1 1 90 90 SER HB3 H 1 3.809 . . . . . . . A 74 SER HB3 . 36180 1 435 . 1 1 90 90 SER CA C 13 57.890 . . . . . . . A 74 SER CA . 36180 1 436 . 1 1 90 90 SER CB C 13 64.990 . . . . . . . A 74 SER CB . 36180 1 437 . 1 1 90 90 SER N N 15 118.600 . . . . . . . A 74 SER N . 36180 1 438 . 1 1 91 91 GLN H H 1 7.598 . . . . . . . A 75 GLN H . 36180 1 439 . 1 1 91 91 GLN HA H 1 4.336 . . . . . . . A 75 GLN HA . 36180 1 440 . 1 1 91 91 GLN HB2 H 1 1.739 . . . . . . . A 75 GLN HB2 . 36180 1 441 . 1 1 91 91 GLN HB3 H 1 1.739 . . . . . . . A 75 GLN HB3 . 36180 1 442 . 1 1 91 91 GLN CA C 13 55.840 . . . . . . . A 75 GLN CA . 36180 1 443 . 1 1 91 91 GLN CB C 13 33.310 . . . . . . . A 75 GLN CB . 36180 1 444 . 1 1 91 91 GLN N N 15 119.800 . . . . . . . A 75 GLN N . 36180 1 445 . 1 1 92 92 GLN H H 1 8.276 . . . . . . . A 76 GLN H . 36180 1 446 . 1 1 92 92 GLN HA H 1 3.830 . . . . . . . A 76 GLN HA . 36180 1 447 . 1 1 92 92 GLN CA C 13 55.210 . . . . . . . A 76 GLN CA . 36180 1 448 . 1 1 92 92 GLN CB C 13 25.110 . . . . . . . A 76 GLN CB . 36180 1 449 . 1 1 92 92 GLN N N 15 125.400 . . . . . . . A 76 GLN N . 36180 1 450 . 1 1 93 93 SER H H 1 9.139 . . . . . . . A 77 SER H . 36180 1 451 . 1 1 93 93 SER HA H 1 4.540 . . . . . . . A 77 SER HA . 36180 1 452 . 1 1 93 93 SER HB2 H 1 3.632 . . . . . . . A 77 SER HB2 . 36180 1 453 . 1 1 93 93 SER HB3 H 1 3.632 . . . . . . . A 77 SER HB3 . 36180 1 454 . 1 1 93 93 SER CA C 13 60.900 . . . . . . . A 77 SER CA . 36180 1 455 . 1 1 93 93 SER CB C 13 64.000 . . . . . . . A 77 SER CB . 36180 1 456 . 1 1 93 93 SER N N 15 119.900 . . . . . . . A 77 SER N . 36180 1 457 . 1 1 94 94 THR H H 1 7.022 . . . . . . . A 78 THR H . 36180 1 458 . 1 1 94 94 THR HA H 1 4.958 . . . . . . . A 78 THR HA . 36180 1 459 . 1 1 94 94 THR HB H 1 3.823 . . . . . . . A 78 THR HB . 36180 1 460 . 1 1 94 94 THR CA C 13 63.450 . . . . . . . A 78 THR CA . 36180 1 461 . 1 1 94 94 THR CB C 13 69.720 . . . . . . . A 78 THR CB . 36180 1 462 . 1 1 94 94 THR N N 15 119.000 . . . . . . . A 78 THR N . 36180 1 463 . 1 1 95 95 LEU H H 1 8.979 . . . . . . . A 79 LEU H . 36180 1 464 . 1 1 95 95 LEU HA H 1 5.457 . . . . . . . A 79 LEU HA . 36180 1 465 . 1 1 95 95 LEU HB2 H 1 1.309 . . . . . . . A 79 LEU HB2 . 36180 1 466 . 1 1 95 95 LEU HB3 H 1 1.309 . . . . . . . A 79 LEU HB3 . 36180 1 467 . 1 1 95 95 LEU CA C 13 52.490 . . . . . . . A 79 LEU CA . 36180 1 468 . 1 1 95 95 LEU CB C 13 45.030 . . . . . . . A 79 LEU CB . 36180 1 469 . 1 1 95 95 LEU N N 15 126.700 . . . . . . . A 79 LEU N . 36180 1 470 . 1 1 96 96 ILE H H 1 9.151 . . . . . . . A 80 ILE H . 36180 1 471 . 1 1 96 96 ILE HA H 1 4.650 . . . . . . . A 80 ILE HA . 36180 1 472 . 1 1 96 96 ILE HB H 1 1.627 . . . . . . . A 80 ILE HB . 36180 1 473 . 1 1 96 96 ILE CA C 13 61.410 . . . . . . . A 80 ILE CA . 36180 1 474 . 1 1 96 96 ILE CB C 13 41.970 . . . . . . . A 80 ILE CB . 36180 1 475 . 1 1 96 96 ILE N N 15 120.682 . . . . . . . A 80 ILE N . 36180 1 476 . 1 1 97 97 LEU H H 1 8.875 . . . . . . . A 81 LEU H . 36180 1 477 . 1 1 97 97 LEU HA H 1 5.424 . . . . . . . A 81 LEU HA . 36180 1 478 . 1 1 97 97 LEU HB2 H 1 1.459 . . . . . . . A 81 LEU HB2 . 36180 1 479 . 1 1 97 97 LEU HB3 H 1 1.459 . . . . . . . A 81 LEU HB3 . 36180 1 480 . 1 1 97 97 LEU CA C 13 53.740 . . . . . . . A 81 LEU CA . 36180 1 481 . 1 1 97 97 LEU CB C 13 46.110 . . . . . . . A 81 LEU CB . 36180 1 482 . 1 1 97 97 LEU N N 15 128.848 . . . . . . . A 81 LEU N . 36180 1 483 . 1 1 98 98 TYR H H 1 10.113 . . . . . . . A 82 TYR H . 36180 1 484 . 1 1 98 98 TYR HA H 1 5.245 . . . . . . . A 82 TYR HA . 36180 1 485 . 1 1 98 98 TYR HB2 H 1 2.695 . . . . . . . A 82 TYR HB2 . 36180 1 486 . 1 1 98 98 TYR HB3 H 1 2.695 . . . . . . . A 82 TYR HB3 . 36180 1 487 . 1 1 98 98 TYR CA C 13 56.840 . . . . . . . A 82 TYR CA . 36180 1 488 . 1 1 98 98 TYR CB C 13 42.310 . . . . . . . A 82 TYR CB . 36180 1 489 . 1 1 98 98 TYR N N 15 127.176 . . . . . . . A 82 TYR N . 36180 1 490 . 1 1 99 99 ARG H H 1 8.560 . . . . . . . A 83 ARG H . 36180 1 491 . 1 1 99 99 ARG HA H 1 4.580 . . . . . . . A 83 ARG HA . 36180 1 492 . 1 1 99 99 ARG HB2 H 1 1.691 . . . . . . . A 83 ARG HB2 . 36180 1 493 . 1 1 99 99 ARG HB3 H 1 1.691 . . . . . . . A 83 ARG HB3 . 36180 1 494 . 1 1 99 99 ARG CA C 13 56.420 . . . . . . . A 83 ARG CA . 36180 1 495 . 1 1 99 99 ARG CB C 13 34.640 . . . . . . . A 83 ARG CB . 36180 1 496 . 1 1 99 99 ARG N N 15 116.400 . . . . . . . A 83 ARG N . 36180 1 497 . 1 1 100 100 ASN H H 1 9.327 . . . . . . . A 84 ASN H . 36180 1 498 . 1 1 100 100 ASN HA H 1 4.419 . . . . . . . A 84 ASN HA . 36180 1 499 . 1 1 100 100 ASN HB2 H 1 2.711 . . . . . . . A 84 ASN HB2 . 36180 1 500 . 1 1 100 100 ASN HB3 H 1 2.711 . . . . . . . A 84 ASN HB3 . 36180 1 501 . 1 1 100 100 ASN CA C 13 54.690 . . . . . . . A 84 ASN CA . 36180 1 502 . 1 1 100 100 ASN CB C 13 37.930 . . . . . . . A 84 ASN CB . 36180 1 503 . 1 1 100 100 ASN N N 15 122.726 . . . . . . . A 84 ASN N . 36180 1 504 . 1 1 101 101 GLY H H 1 9.332 . . . . . . . A 85 GLY H . 36180 1 505 . 1 1 101 101 GLY HA2 H 1 3.618 . . . . . . . A 85 GLY HA2 . 36180 1 506 . 1 1 101 101 GLY HA3 H 1 3.618 . . . . . . . A 85 GLY HA3 . 36180 1 507 . 1 1 101 101 GLY CA C 13 45.640 . . . . . . . A 85 GLY CA . 36180 1 508 . 1 1 101 101 GLY N N 15 104.391 . . . . . . . A 85 GLY N . 36180 1 509 . 1 1 102 102 GLN H H 1 7.911 . . . . . . . A 86 GLN H . 36180 1 510 . 1 1 102 102 GLN HA H 1 4.834 . . . . . . . A 86 GLN HA . 36180 1 511 . 1 1 102 102 GLN HB2 H 1 1.941 . . . . . . . A 86 GLN HB2 . 36180 1 512 . 1 1 102 102 GLN HB3 H 1 1.941 . . . . . . . A 86 GLN HB3 . 36180 1 513 . 1 1 102 102 GLN CA C 13 53.870 . . . . . . . A 86 GLN CA . 36180 1 514 . 1 1 102 102 GLN CB C 13 32.320 . . . . . . . A 86 GLN CB . 36180 1 515 . 1 1 102 102 GLN N N 15 118.625 . . . . . . . A 86 GLN N . 36180 1 516 . 1 1 103 103 GLU H H 1 9.020 . . . . . . . A 87 GLU H . 36180 1 517 . 1 1 103 103 GLU HA H 1 3.533 . . . . . . . A 87 GLU HA . 36180 1 518 . 1 1 103 103 GLU HB2 H 1 1.662 . . . . . . . A 87 GLU HB2 . 36180 1 519 . 1 1 103 103 GLU HB3 H 1 1.662 . . . . . . . A 87 GLU HB3 . 36180 1 520 . 1 1 103 103 GLU CA C 13 57.830 . . . . . . . A 87 GLU CA . 36180 1 521 . 1 1 103 103 GLU CB C 13 29.310 . . . . . . . A 87 GLU CB . 36180 1 522 . 1 1 103 103 GLU N N 15 125.500 . . . . . . . A 87 GLU N . 36180 1 523 . 1 1 104 104 VAL H H 1 9.686 . . . . . . . A 88 VAL H . 36180 1 524 . 1 1 104 104 VAL HA H 1 4.069 . . . . . . . A 88 VAL HA . 36180 1 525 . 1 1 104 104 VAL HB H 1 1.700 . . . . . . . A 88 VAL HB . 36180 1 526 . 1 1 104 104 VAL CA C 13 63.340 . . . . . . . A 88 VAL CA . 36180 1 527 . 1 1 104 104 VAL CB C 13 34.170 . . . . . . . A 88 VAL CB . 36180 1 528 . 1 1 104 104 VAL N N 15 128.200 . . . . . . . A 88 VAL N . 36180 1 529 . 1 1 105 105 ARG H H 1 7.394 . . . . . . . A 89 ARG H . 36180 1 530 . 1 1 105 105 ARG HA H 1 4.820 . . . . . . . A 89 ARG HA . 36180 1 531 . 1 1 105 105 ARG HB2 H 1 1.634 . . . . . . . A 89 ARG HB2 . 36180 1 532 . 1 1 105 105 ARG HB3 H 1 1.634 . . . . . . . A 89 ARG HB3 . 36180 1 533 . 1 1 105 105 ARG CA C 13 55.300 . . . . . . . A 89 ARG CA . 36180 1 534 . 1 1 105 105 ARG CB C 13 32.180 . . . . . . . A 89 ARG CB . 36180 1 535 . 1 1 105 105 ARG N N 15 113.004 . . . . . . . A 89 ARG N . 36180 1 536 . 1 1 106 106 ARG H H 1 8.607 . . . . . . . A 90 ARG H . 36180 1 537 . 1 1 106 106 ARG HB2 H 1 1.629 . . . . . . . A 90 ARG HB2 . 36180 1 538 . 1 1 106 106 ARG HB3 H 1 1.629 . . . . . . . A 90 ARG HB3 . 36180 1 539 . 1 1 106 106 ARG CA C 13 54.700 . . . . . . . A 90 ARG CA . 36180 1 540 . 1 1 106 106 ARG CB C 13 35.850 . . . . . . . A 90 ARG CB . 36180 1 541 . 1 1 106 106 ARG N N 15 115.695 . . . . . . . A 90 ARG N . 36180 1 542 . 1 1 107 107 SER H H 1 9.136 . . . . . . . A 91 SER H . 36180 1 543 . 1 1 107 107 SER HA H 1 4.696 . . . . . . . A 91 SER HA . 36180 1 544 . 1 1 107 107 SER HB2 H 1 3.120 . . . . . . . A 91 SER HB2 . 36180 1 545 . 1 1 107 107 SER HB3 H 1 3.120 . . . . . . . A 91 SER HB3 . 36180 1 546 . 1 1 107 107 SER CA C 13 56.620 . . . . . . . A 91 SER CA . 36180 1 547 . 1 1 107 107 SER CB C 13 65.730 . . . . . . . A 91 SER CB . 36180 1 548 . 1 1 107 107 SER N N 15 116.328 . . . . . . . A 91 SER N . 36180 1 549 . 1 1 108 108 ILE H H 1 8.734 . . . . . . . A 92 ILE H . 36180 1 550 . 1 1 108 108 ILE HA H 1 4.389 . . . . . . . A 92 ILE HA . 36180 1 551 . 1 1 108 108 ILE HB H 1 1.530 . . . . . . . A 92 ILE HB . 36180 1 552 . 1 1 108 108 ILE CA C 13 61.600 . . . . . . . A 92 ILE CA . 36180 1 553 . 1 1 108 108 ILE CB C 13 40.940 . . . . . . . A 92 ILE CB . 36180 1 554 . 1 1 108 108 ILE N N 15 125.145 . . . . . . . A 92 ILE N . 36180 1 555 . 1 1 109 109 GLY H H 1 7.917 . . . . . . . A 93 GLY H . 36180 1 556 . 1 1 109 109 GLY HA2 H 1 3.770 . . . . . . . A 93 GLY HA2 . 36180 1 557 . 1 1 109 109 GLY HA3 H 1 3.770 . . . . . . . A 93 GLY HA3 . 36180 1 558 . 1 1 109 109 GLY CA C 13 46.450 . . . . . . . A 93 GLY CA . 36180 1 559 . 1 1 109 109 GLY N N 15 114.663 . . . . . . . A 93 GLY N . 36180 1 560 . 1 1 110 110 GLU H H 1 8.703 . . . . . . . A 94 GLU H . 36180 1 561 . 1 1 110 110 GLU HA H 1 4.033 . . . . . . . A 94 GLU HA . 36180 1 562 . 1 1 110 110 GLU CA C 13 57.040 . . . . . . . A 94 GLU CA . 36180 1 563 . 1 1 110 110 GLU CB C 13 30.750 . . . . . . . A 94 GLU CB . 36180 1 564 . 1 1 110 110 GLU N N 15 121.816 . . . . . . . A 94 GLU N . 36180 1 565 . 1 1 112 112 SER H H 1 8.942 . . . . . . . A 96 SER H . 36180 1 566 . 1 1 112 112 SER HA H 1 4.802 . . . . . . . A 96 SER HA . 36180 1 567 . 1 1 112 112 SER CA C 13 55.390 . . . . . . . A 96 SER CA . 36180 1 568 . 1 1 112 112 SER CB C 13 62.890 . . . . . . . A 96 SER CB . 36180 1 569 . 1 1 112 112 SER N N 15 120.700 . . . . . . . A 96 SER N . 36180 1 570 . 1 1 114 114 SER H H 1 7.834 . . . . . . . A 98 SER H . 36180 1 571 . 1 1 114 114 SER HA H 1 4.156 . . . . . . . A 98 SER HA . 36180 1 572 . 1 1 114 114 SER HB2 H 1 3.808 . . . . . . . A 98 SER HB2 . 36180 1 573 . 1 1 114 114 SER HB3 H 1 3.808 . . . . . . . A 98 SER HB3 . 36180 1 574 . 1 1 114 114 SER CA C 13 60.790 . . . . . . . A 98 SER CA . 36180 1 575 . 1 1 114 114 SER CB C 13 61.940 . . . . . . . A 98 SER CB . 36180 1 576 . 1 1 114 114 SER N N 15 113.046 . . . . . . . A 98 SER N . 36180 1 577 . 1 1 115 115 ALA H H 1 7.274 . . . . . . . A 99 ALA H . 36180 1 578 . 1 1 115 115 ALA HA H 1 4.212 . . . . . . . A 99 ALA HA . 36180 1 579 . 1 1 115 115 ALA HB1 H 1 1.397 . . . . . . . A 99 ALA HB1 . 36180 1 580 . 1 1 115 115 ALA HB2 H 1 1.397 . . . . . . . A 99 ALA HB2 . 36180 1 581 . 1 1 115 115 ALA HB3 H 1 1.397 . . . . . . . A 99 ALA HB3 . 36180 1 582 . 1 1 115 115 ALA CA C 13 54.700 . . . . . . . A 99 ALA CA . 36180 1 583 . 1 1 115 115 ALA CB C 13 19.210 . . . . . . . A 99 ALA CB . 36180 1 584 . 1 1 115 115 ALA N N 15 125.687 . . . . . . . A 99 ALA N . 36180 1 585 . 1 1 116 116 LEU H H 1 8.527 . . . . . . . A 100 LEU H . 36180 1 586 . 1 1 116 116 LEU HA H 1 3.906 . . . . . . . A 100 LEU HA . 36180 1 587 . 1 1 116 116 LEU HB2 H 1 1.663 . . . . . . . A 100 LEU HB2 . 36180 1 588 . 1 1 116 116 LEU HB3 H 1 1.663 . . . . . . . A 100 LEU HB3 . 36180 1 589 . 1 1 116 116 LEU CA C 13 57.820 . . . . . . . A 100 LEU CA . 36180 1 590 . 1 1 116 116 LEU CB C 13 41.840 . . . . . . . A 100 LEU CB . 36180 1 591 . 1 1 116 116 LEU N N 15 120.213 . . . . . . . A 100 LEU N . 36180 1 592 . 1 1 117 117 SER H H 1 7.858 . . . . . . . A 101 SER H . 36180 1 593 . 1 1 117 117 SER HA H 1 4.009 . . . . . . . A 101 SER HA . 36180 1 594 . 1 1 117 117 SER HB2 H 1 3.931 . . . . . . . A 101 SER HB2 . 36180 1 595 . 1 1 117 117 SER HB3 H 1 3.931 . . . . . . . A 101 SER HB3 . 36180 1 596 . 1 1 117 117 SER CA C 13 61.810 . . . . . . . A 101 SER CA . 36180 1 597 . 1 1 117 117 SER CB C 13 62.520 . . . . . . . A 101 SER CB . 36180 1 598 . 1 1 117 117 SER N N 15 112.200 . . . . . . . A 101 SER N . 36180 1 599 . 1 1 118 118 ASP H H 1 8.046 . . . . . . . A 102 ASP H . 36180 1 600 . 1 1 118 118 ASP HA H 1 4.242 . . . . . . . A 102 ASP HA . 36180 1 601 . 1 1 118 118 ASP HB2 H 1 2.572 . . . . . . . A 102 ASP HB2 . 36180 1 602 . 1 1 118 118 ASP HB3 H 1 2.572 . . . . . . . A 102 ASP HB3 . 36180 1 603 . 1 1 118 118 ASP CA C 13 57.670 . . . . . . . A 102 ASP CA . 36180 1 604 . 1 1 118 118 ASP CB C 13 40.970 . . . . . . . A 102 ASP CB . 36180 1 605 . 1 1 118 118 ASP N N 15 121.683 . . . . . . . A 102 ASP N . 36180 1 606 . 1 1 119 119 PHE H H 1 8.231 . . . . . . . A 103 PHE H . 36180 1 607 . 1 1 119 119 PHE HA H 1 3.981 . . . . . . . A 103 PHE HA . 36180 1 608 . 1 1 119 119 PHE HB2 H 1 3.300 . . . . . . . A 103 PHE HB2 . 36180 1 609 . 1 1 119 119 PHE HB3 H 1 3.300 . . . . . . . A 103 PHE HB3 . 36180 1 610 . 1 1 119 119 PHE CA C 13 61.380 . . . . . . . A 103 PHE CA . 36180 1 611 . 1 1 119 119 PHE CB C 13 39.250 . . . . . . . A 103 PHE CB . 36180 1 612 . 1 1 119 119 PHE N N 15 120.060 . . . . . . . A 103 PHE N . 36180 1 613 . 1 1 120 120 LEU H H 1 7.511 . . . . . . . A 104 LEU H . 36180 1 614 . 1 1 120 120 LEU HA H 1 4.120 . . . . . . . A 104 LEU HA . 36180 1 615 . 1 1 120 120 LEU HB2 H 1 1.871 . . . . . . . A 104 LEU HB2 . 36180 1 616 . 1 1 120 120 LEU HB3 H 1 1.871 . . . . . . . A 104 LEU HB3 . 36180 1 617 . 1 1 120 120 LEU CA C 13 56.380 . . . . . . . A 104 LEU CA . 36180 1 618 . 1 1 120 120 LEU CB C 13 43.570 . . . . . . . A 104 LEU CB . 36180 1 619 . 1 1 120 120 LEU N N 15 113.658 . . . . . . . A 104 LEU N . 36180 1 620 . 1 1 121 121 THR H H 1 7.782 . . . . . . . A 105 THR H . 36180 1 621 . 1 1 121 121 THR HA H 1 4.310 . . . . . . . A 105 THR HA . 36180 1 622 . 1 1 121 121 THR HB H 1 4.149 . . . . . . . A 105 THR HB . 36180 1 623 . 1 1 121 121 THR CA C 13 63.520 . . . . . . . A 105 THR CA . 36180 1 624 . 1 1 121 121 THR CB C 13 71.110 . . . . . . . A 105 THR CB . 36180 1 625 . 1 1 121 121 THR N N 15 108.066 . . . . . . . A 105 THR N . 36180 1 626 . 1 1 122 122 ARG H H 1 7.975 . . . . . . . A 106 ARG H . 36180 1 627 . 1 1 122 122 ARG HA H 1 3.990 . . . . . . . A 106 ARG HA . 36180 1 628 . 1 1 122 122 ARG CA C 13 58.990 . . . . . . . A 106 ARG CA . 36180 1 629 . 1 1 122 122 ARG CB C 13 30.280 . . . . . . . A 106 ARG CB . 36180 1 630 . 1 1 122 122 ARG N N 15 128.464 . . . . . . . A 106 ARG N . 36180 1 stop_ save_