data_27924 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27924 _Entry.Title ; scAtg8(K26P,C33V,G116C) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-23 _Entry.Accession_date 2019-05-23 _Entry.Last_release_date 2019-05-24 _Entry.Original_release_date 2019-05-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Grace Royappa . . . . 27924 2 Yumei Zheng . . . . 27924 3 Qiu Yu . . . . 27924 4 Brenda Schulman . . . . 27924 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27924 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 192 27924 '15N chemical shifts' 100 27924 '1H chemical shifts' 100 27924 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 2 . . 2019-12-04 2019-05-23 update BMRB 'update entry citation' 27924 1 . . 2019-08-06 2019-05-23 original author 'original release' 27924 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27922 Atg3 27924 BMRB 27923 scAtg3FR(86-159) 27924 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27924 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31399562 _Citation.Full_citation . _Citation.Title ; A switch element in the autophagy E2 Atg3 mediates allosteric regulation across the lipidation cascade ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3600 _Citation.Page_last 3600 _Citation.Year 2019 _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 Yumei Zheng Y. . . . 27924 1 2 Yu Qiu Y. . . . 27924 1 3 Christy Grace . . . . 27924 1 4 Xu Liu X. . . . 27924 1 5 Daniel Klionsky D. J. . . 27924 1 6 Brenda Schulman B. A. . . 27924 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27924 _Assembly.ID 1 _Assembly.Name scAtg8 _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 scAtg8 1 $scAtg8 A . yes native no no . . . 27924 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_scAtg8 _Entity.Sf_category entity _Entity.Sf_framecode scAtg8 _Entity.Entry_ID 27924 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name scAtg8 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMKSTFKSEYPFEKRKAES ERIADRFPNRIPVIVEKAEK SDIPEIDKRKYLVPADLTVG QFVYVIRKRIMLPPEKAIFI FVNDTLPPTAALMSAIYQEH KDKDGFLYVTYSGENTFC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 27924 1 2 0 SER . 27924 1 3 1 MET . 27924 1 4 2 LYS . 27924 1 5 3 SER . 27924 1 6 4 THR . 27924 1 7 5 PHE . 27924 1 8 6 LYS . 27924 1 9 7 SER . 27924 1 10 8 GLU . 27924 1 11 9 TYR . 27924 1 12 10 PRO . 27924 1 13 11 PHE . 27924 1 14 12 GLU . 27924 1 15 13 LYS . 27924 1 16 14 ARG . 27924 1 17 15 LYS . 27924 1 18 16 ALA . 27924 1 19 17 GLU . 27924 1 20 18 SER . 27924 1 21 19 GLU . 27924 1 22 20 ARG . 27924 1 23 21 ILE . 27924 1 24 22 ALA . 27924 1 25 23 ASP . 27924 1 26 24 ARG . 27924 1 27 25 PHE . 27924 1 28 26 PRO . 27924 1 29 27 ASN . 27924 1 30 28 ARG . 27924 1 31 29 ILE . 27924 1 32 30 PRO . 27924 1 33 31 VAL . 27924 1 34 32 ILE . 27924 1 35 33 VAL . 27924 1 36 34 GLU . 27924 1 37 35 LYS . 27924 1 38 36 ALA . 27924 1 39 37 GLU . 27924 1 40 38 LYS . 27924 1 41 39 SER . 27924 1 42 40 ASP . 27924 1 43 41 ILE . 27924 1 44 42 PRO . 27924 1 45 43 GLU . 27924 1 46 44 ILE . 27924 1 47 45 ASP . 27924 1 48 46 LYS . 27924 1 49 47 ARG . 27924 1 50 48 LYS . 27924 1 51 49 TYR . 27924 1 52 50 LEU . 27924 1 53 51 VAL . 27924 1 54 52 PRO . 27924 1 55 53 ALA . 27924 1 56 54 ASP . 27924 1 57 55 LEU . 27924 1 58 56 THR . 27924 1 59 57 VAL . 27924 1 60 58 GLY . 27924 1 61 59 GLN . 27924 1 62 60 PHE . 27924 1 63 61 VAL . 27924 1 64 62 TYR . 27924 1 65 63 VAL . 27924 1 66 64 ILE . 27924 1 67 65 ARG . 27924 1 68 66 LYS . 27924 1 69 67 ARG . 27924 1 70 68 ILE . 27924 1 71 69 MET . 27924 1 72 70 LEU . 27924 1 73 71 PRO . 27924 1 74 72 PRO . 27924 1 75 73 GLU . 27924 1 76 74 LYS . 27924 1 77 75 ALA . 27924 1 78 76 ILE . 27924 1 79 77 PHE . 27924 1 80 78 ILE . 27924 1 81 79 PHE . 27924 1 82 80 VAL . 27924 1 83 81 ASN . 27924 1 84 82 ASP . 27924 1 85 83 THR . 27924 1 86 84 LEU . 27924 1 87 85 PRO . 27924 1 88 86 PRO . 27924 1 89 87 THR . 27924 1 90 88 ALA . 27924 1 91 89 ALA . 27924 1 92 90 LEU . 27924 1 93 91 MET . 27924 1 94 92 SER . 27924 1 95 93 ALA . 27924 1 96 94 ILE . 27924 1 97 95 TYR . 27924 1 98 96 GLN . 27924 1 99 97 GLU . 27924 1 100 98 HIS . 27924 1 101 99 LYS . 27924 1 102 100 ASP . 27924 1 103 101 LYS . 27924 1 104 102 ASP . 27924 1 105 103 GLY . 27924 1 106 104 PHE . 27924 1 107 105 LEU . 27924 1 108 106 TYR . 27924 1 109 107 VAL . 27924 1 110 108 THR . 27924 1 111 109 TYR . 27924 1 112 110 SER . 27924 1 113 111 GLY . 27924 1 114 112 GLU . 27924 1 115 113 ASN . 27924 1 116 114 THR . 27924 1 117 115 PHE . 27924 1 118 116 CYS . 27924 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27924 1 . SER 2 2 27924 1 . MET 3 3 27924 1 . LYS 4 4 27924 1 . SER 5 5 27924 1 . THR 6 6 27924 1 . PHE 7 7 27924 1 . LYS 8 8 27924 1 . SER 9 9 27924 1 . GLU 10 10 27924 1 . TYR 11 11 27924 1 . PRO 12 12 27924 1 . PHE 13 13 27924 1 . GLU 14 14 27924 1 . LYS 15 15 27924 1 . ARG 16 16 27924 1 . LYS 17 17 27924 1 . ALA 18 18 27924 1 . GLU 19 19 27924 1 . SER 20 20 27924 1 . GLU 21 21 27924 1 . ARG 22 22 27924 1 . ILE 23 23 27924 1 . ALA 24 24 27924 1 . ASP 25 25 27924 1 . ARG 26 26 27924 1 . PHE 27 27 27924 1 . PRO 28 28 27924 1 . ASN 29 29 27924 1 . ARG 30 30 27924 1 . ILE 31 31 27924 1 . PRO 32 32 27924 1 . VAL 33 33 27924 1 . ILE 34 34 27924 1 . VAL 35 35 27924 1 . GLU 36 36 27924 1 . LYS 37 37 27924 1 . ALA 38 38 27924 1 . GLU 39 39 27924 1 . LYS 40 40 27924 1 . SER 41 41 27924 1 . ASP 42 42 27924 1 . ILE 43 43 27924 1 . PRO 44 44 27924 1 . GLU 45 45 27924 1 . ILE 46 46 27924 1 . ASP 47 47 27924 1 . LYS 48 48 27924 1 . ARG 49 49 27924 1 . LYS 50 50 27924 1 . TYR 51 51 27924 1 . LEU 52 52 27924 1 . VAL 53 53 27924 1 . PRO 54 54 27924 1 . ALA 55 55 27924 1 . ASP 56 56 27924 1 . LEU 57 57 27924 1 . THR 58 58 27924 1 . VAL 59 59 27924 1 . GLY 60 60 27924 1 . GLN 61 61 27924 1 . PHE 62 62 27924 1 . VAL 63 63 27924 1 . TYR 64 64 27924 1 . VAL 65 65 27924 1 . ILE 66 66 27924 1 . ARG 67 67 27924 1 . LYS 68 68 27924 1 . ARG 69 69 27924 1 . ILE 70 70 27924 1 . MET 71 71 27924 1 . LEU 72 72 27924 1 . PRO 73 73 27924 1 . PRO 74 74 27924 1 . GLU 75 75 27924 1 . LYS 76 76 27924 1 . ALA 77 77 27924 1 . ILE 78 78 27924 1 . PHE 79 79 27924 1 . ILE 80 80 27924 1 . PHE 81 81 27924 1 . VAL 82 82 27924 1 . ASN 83 83 27924 1 . ASP 84 84 27924 1 . THR 85 85 27924 1 . LEU 86 86 27924 1 . PRO 87 87 27924 1 . PRO 88 88 27924 1 . THR 89 89 27924 1 . ALA 90 90 27924 1 . ALA 91 91 27924 1 . LEU 92 92 27924 1 . MET 93 93 27924 1 . SER 94 94 27924 1 . ALA 95 95 27924 1 . ILE 96 96 27924 1 . TYR 97 97 27924 1 . GLN 98 98 27924 1 . GLU 99 99 27924 1 . HIS 100 100 27924 1 . LYS 101 101 27924 1 . ASP 102 102 27924 1 . LYS 103 103 27924 1 . ASP 104 104 27924 1 . GLY 105 105 27924 1 . PHE 106 106 27924 1 . LEU 107 107 27924 1 . TYR 108 108 27924 1 . VAL 109 109 27924 1 . THR 110 110 27924 1 . TYR 111 111 27924 1 . SER 112 112 27924 1 . GLY 113 113 27924 1 . GLU 114 114 27924 1 . ASN 115 115 27924 1 . THR 116 116 27924 1 . PHE 117 117 27924 1 . CYS 118 118 27924 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 27924 _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 $scAtg8 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 27924 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 27924 _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 $scAtg8 . 'recombinant technology' 'Saccharomyces cerevisiae' . . . Saccharomyces cerevisiae . . . . . . pGEX-4T-1 . . . 27924 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27924 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 scAtg8 '[U-100% 13C; U-100% 15N]' . . 1 $scAtg8 . . 0.4 . . mM . . . . 27924 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27924 1 3 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27924 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 27924 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27924 1 pH 6.5 . pH 27924 1 pressure 1 . atm 27924 1 temperature 298 . K 27924 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27924 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27924 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27924 1 . 'data analysis' 27924 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27924 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27924 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27924 2 . processing 27924 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27924 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27924 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27924 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27924 1 2 spectrometer_2 Bruker Avance . 800 . . . 27924 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 27924 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27924 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27924 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27924 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27924 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27924 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27924 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27924 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27924 1 2 '3D HNCA' . . . 27924 1 3 '3D HNCACB' . . . 27924 1 4 '3D CBCA(CO)NH' . . . 27924 1 5 '3D HNCO' . . . 27924 1 6 '3D HN(CO)CA' . . . 27924 1 7 '3D 1H-15N NOESY' . . . 27924 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 $CARA . . 27924 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 3 3 MET H H 1 8.430 0.020 . 1 . . . . . 1 MET H . 27924 1 2 . 1 1 3 3 MET CA C 13 55.772 0.3 . 1 . . . . . 1 MET CA . 27924 1 3 . 1 1 3 3 MET CB C 13 32.688 0.3 . 1 . . . . . 1 MET CB . 27924 1 4 . 1 1 3 3 MET N N 15 123.245 0.3 . 1 . . . . . 1 MET N . 27924 1 5 . 1 1 4 4 LYS H H 1 8.322 0.020 . 1 . . . . . 2 LYS H . 27924 1 6 . 1 1 4 4 LYS CA C 13 56.058 0.3 . 1 . . . . . 2 LYS CA . 27924 1 7 . 1 1 4 4 LYS CB C 13 32.879 0.3 . 1 . . . . . 2 LYS CB . 27924 1 8 . 1 1 4 4 LYS N N 15 124.303 0.3 . 1 . . . . . 2 LYS N . 27924 1 9 . 1 1 5 5 SER H H 1 8.204 0.020 . 1 . . . . . 3 SER H . 27924 1 10 . 1 1 5 5 SER CA C 13 57.489 0.3 . 1 . . . . . 3 SER CA . 27924 1 11 . 1 1 5 5 SER CB C 13 64.071 0.3 . 1 . . . . . 3 SER CB . 27924 1 12 . 1 1 5 5 SER N N 15 118.700 0.3 . 1 . . . . . 3 SER N . 27924 1 13 . 1 1 9 9 SER H H 1 7.510 0.020 . 1 . . . . . 7 SER H . 27924 1 14 . 1 1 9 9 SER CA C 13 60.898 0.3 . 1 . . . . . 7 SER CA . 27924 1 15 . 1 1 9 9 SER CB C 13 63.639 0.3 . 1 . . . . . 7 SER CB . 27924 1 16 . 1 1 9 9 SER N N 15 112.728 0.3 . 1 . . . . . 7 SER N . 27924 1 17 . 1 1 10 10 GLU H H 1 7.725 0.020 . 1 . . . . . 8 GLU H . 27924 1 18 . 1 1 10 10 GLU CA C 13 57.818 0.3 . 1 . . . . . 8 GLU CA . 27924 1 19 . 1 1 10 10 GLU CB C 13 31.105 0.3 . 1 . . . . . 8 GLU CB . 27924 1 20 . 1 1 10 10 GLU N N 15 122.644 0.3 . 1 . . . . . 8 GLU N . 27924 1 21 . 1 1 11 11 TYR H H 1 7.115 0.020 . 1 . . . . . 9 TYR H . 27924 1 22 . 1 1 11 11 TYR CA C 13 58.432 0.3 . 1 . . . . . 9 TYR CA . 27924 1 23 . 1 1 11 11 TYR N N 15 116.555 0.3 . 1 . . . . . 9 TYR N . 27924 1 24 . 1 1 14 14 GLU H H 1 9.648 0.020 . 1 . . . . . 12 GLU H . 27924 1 25 . 1 1 14 14 GLU CA C 13 60.255 0.3 . 1 . . . . . 12 GLU CA . 27924 1 26 . 1 1 14 14 GLU CB C 13 28.491 0.3 . 1 . . . . . 12 GLU CB . 27924 1 27 . 1 1 14 14 GLU N N 15 116.042 0.3 . 1 . . . . . 12 GLU N . 27924 1 28 . 1 1 15 15 LYS H H 1 7.083 0.020 . 1 . . . . . 13 LYS H . 27924 1 29 . 1 1 15 15 LYS CB C 13 32.537 0.3 . 1 . . . . . 13 LYS CB . 27924 1 30 . 1 1 15 15 LYS N N 15 119.017 0.3 . 1 . . . . . 13 LYS N . 27924 1 31 . 1 1 17 17 LYS H H 1 8.468 0.020 . 1 . . . . . 15 LYS H . 27924 1 32 . 1 1 17 17 LYS CA C 13 57.298 0.3 . 1 . . . . . 15 LYS CA . 27924 1 33 . 1 1 17 17 LYS CB C 13 32.497 0.3 . 1 . . . . . 15 LYS CB . 27924 1 34 . 1 1 17 17 LYS N N 15 119.816 0.3 . 1 . . . . . 15 LYS N . 27924 1 35 . 1 1 18 18 ALA H H 1 7.160 0.020 . 1 . . . . . 16 ALA H . 27924 1 36 . 1 1 18 18 ALA CA C 13 54.723 0.3 . 1 . . . . . 16 ALA CA . 27924 1 37 . 1 1 18 18 ALA CB C 13 17.998 0.3 . 1 . . . . . 16 ALA CB . 27924 1 38 . 1 1 18 18 ALA N N 15 118.399 0.3 . 1 . . . . . 16 ALA N . 27924 1 39 . 1 1 19 19 GLU H H 1 7.761 0.020 . 1 . . . . . 17 GLU H . 27924 1 40 . 1 1 19 19 GLU CA C 13 59.111 0.3 . 1 . . . . . 17 GLU CA . 27924 1 41 . 1 1 19 19 GLU CB C 13 29.064 0.3 . 1 . . . . . 17 GLU CB . 27924 1 42 . 1 1 19 19 GLU N N 15 120.045 0.3 . 1 . . . . . 17 GLU N . 27924 1 43 . 1 1 20 20 SER H H 1 8.646 0.020 . 1 . . . . . 18 SER H . 27924 1 44 . 1 1 20 20 SER CA C 13 59.787 0.3 . 1 . . . . . 18 SER CA . 27924 1 45 . 1 1 20 20 SER CB C 13 61.896 0.3 . 1 . . . . . 18 SER CB . 27924 1 46 . 1 1 20 20 SER N N 15 117.779 0.3 . 1 . . . . . 18 SER N . 27924 1 47 . 1 1 21 21 GLU H H 1 7.995 0.020 . 1 . . . . . 19 GLU H . 27924 1 48 . 1 1 21 21 GLU CA C 13 59.785 0.3 . 1 . . . . . 19 GLU CA . 27924 1 49 . 1 1 21 21 GLU CB C 13 29.159 0.3 . 1 . . . . . 19 GLU CB . 27924 1 50 . 1 1 21 21 GLU N N 15 125.156 0.3 . 1 . . . . . 19 GLU N . 27924 1 51 . 1 1 22 22 ARG H H 1 7.707 0.020 . 1 . . . . . 20 ARG H . 27924 1 52 . 1 1 22 22 ARG CA C 13 59.302 0.3 . 1 . . . . . 20 ARG CA . 27924 1 53 . 1 1 22 22 ARG CB C 13 30.017 0.3 . 1 . . . . . 20 ARG CB . 27924 1 54 . 1 1 22 22 ARG N N 15 121.575 0.3 . 1 . . . . . 20 ARG N . 27924 1 55 . 1 1 23 23 ILE H H 1 8.089 0.020 . 1 . . . . . 21 ILE H . 27924 1 56 . 1 1 23 23 ILE CA C 13 65.406 0.3 . 1 . . . . . 21 ILE CA . 27924 1 57 . 1 1 23 23 ILE CB C 13 35.571 0.3 . 1 . . . . . 21 ILE CB . 27924 1 58 . 1 1 23 23 ILE N N 15 121.073 0.3 . 1 . . . . . 21 ILE N . 27924 1 59 . 1 1 24 24 ALA H H 1 7.790 0.020 . 1 . . . . . 22 ALA H . 27924 1 60 . 1 1 24 24 ALA CA C 13 54.437 0.3 . 1 . . . . . 22 ALA CA . 27924 1 61 . 1 1 24 24 ALA CB C 13 17.807 0.3 . 1 . . . . . 22 ALA CB . 27924 1 62 . 1 1 24 24 ALA N N 15 122.178 0.3 . 1 . . . . . 22 ALA N . 27924 1 63 . 1 1 25 25 ASP H H 1 7.289 0.020 . 1 . . . . . 23 ASP H . 27924 1 64 . 1 1 25 25 ASP CA C 13 56.249 0.3 . 1 . . . . . 23 ASP CA . 27924 1 65 . 1 1 25 25 ASP CB C 13 42.131 0.3 . 1 . . . . . 23 ASP CB . 27924 1 66 . 1 1 25 25 ASP N N 15 115.583 0.3 . 1 . . . . . 23 ASP N . 27924 1 67 . 1 1 26 26 ARG H H 1 7.653 0.020 . 1 . . . . . 24 ARG H . 27924 1 68 . 1 1 26 26 ARG CA C 13 57.108 0.3 . 1 . . . . . 24 ARG CA . 27924 1 69 . 1 1 26 26 ARG CB C 13 31.543 0.3 . 1 . . . . . 24 ARG CB . 27924 1 70 . 1 1 26 26 ARG N N 15 117.065 0.3 . 1 . . . . . 24 ARG N . 27924 1 71 . 1 1 27 27 PHE H H 1 8.495 0.020 . 1 . . . . . 25 PHE H . 27924 1 72 . 1 1 27 27 PHE CA C 13 54.246 0.3 . 1 . . . . . 25 PHE CA . 27924 1 73 . 1 1 27 27 PHE CB C 13 38.888 0.3 . 1 . . . . . 25 PHE CB . 27924 1 74 . 1 1 27 27 PHE N N 15 117.693 0.3 . 1 . . . . . 25 PHE N . 27924 1 75 . 1 1 29 29 ASN H H 1 8.419 0.020 . 1 . . . . . 27 ASN H . 27924 1 76 . 1 1 29 29 ASN CA C 13 53.197 0.3 . 1 . . . . . 27 ASN CA . 27924 1 77 . 1 1 29 29 ASN CB C 13 37.839 0.3 . 1 . . . . . 27 ASN CB . 27924 1 78 . 1 1 29 29 ASN N N 15 115.323 0.3 . 1 . . . . . 27 ASN N . 27924 1 79 . 1 1 30 30 ARG H H 1 7.554 0.020 . 1 . . . . . 28 ARG H . 27924 1 80 . 1 1 30 30 ARG CA C 13 53.292 0.3 . 1 . . . . . 28 ARG CA . 27924 1 81 . 1 1 30 30 ARG CB C 13 32.879 0.3 . 1 . . . . . 28 ARG CB . 27924 1 82 . 1 1 30 30 ARG N N 15 118.344 0.3 . 1 . . . . . 28 ARG N . 27924 1 83 . 1 1 31 31 ILE H H 1 9.102 0.020 . 1 . . . . . 29 ILE H . 27924 1 84 . 1 1 31 31 ILE CA C 13 55.867 0.3 . 1 . . . . . 29 ILE CA . 27924 1 85 . 1 1 31 31 ILE CB C 13 38.678 0.3 . 1 . . . . . 29 ILE CB . 27924 1 86 . 1 1 31 31 ILE N N 15 121.966 0.3 . 1 . . . . . 29 ILE N . 27924 1 87 . 1 1 33 33 VAL H H 1 8.836 0.020 . 1 . . . . . 31 VAL H . 27924 1 88 . 1 1 33 33 VAL CA C 13 60.351 0.3 . 1 . . . . . 31 VAL CA . 27924 1 89 . 1 1 33 33 VAL CB C 13 35.550 0.3 . 1 . . . . . 31 VAL CB . 27924 1 90 . 1 1 33 33 VAL N N 15 126.725 0.3 . 1 . . . . . 31 VAL N . 27924 1 91 . 1 1 34 34 ILE H H 1 8.690 0.020 . 1 . . . . . 32 ILE H . 27924 1 92 . 1 1 34 34 ILE CA C 13 56.631 0.3 . 1 . . . . . 32 ILE CA . 27924 1 93 . 1 1 34 34 ILE CB C 13 36.408 0.3 . 1 . . . . . 32 ILE CB . 27924 1 94 . 1 1 34 34 ILE N N 15 128.555 0.3 . 1 . . . . . 32 ILE N . 27924 1 95 . 1 1 35 35 VAL H H 1 9.217 0.020 . 1 . . . . . 33 VAL H . 27924 1 96 . 1 1 35 35 VAL CA C 13 61.305 0.3 . 1 . . . . . 33 VAL CA . 27924 1 97 . 1 1 35 35 VAL CB C 13 33.546 0.3 . 1 . . . . . 33 VAL CB . 27924 1 98 . 1 1 35 35 VAL N N 15 128.575 0.3 . 1 . . . . . 33 VAL N . 27924 1 99 . 1 1 36 36 GLU H H 1 8.503 0.020 . 1 . . . . . 34 GLU H . 27924 1 100 . 1 1 36 36 GLU CA C 13 54.341 0.3 . 1 . . . . . 34 GLU CA . 27924 1 101 . 1 1 36 36 GLU CB C 13 34.691 0.3 . 1 . . . . . 34 GLU CB . 27924 1 102 . 1 1 36 36 GLU N N 15 124.025 0.3 . 1 . . . . . 34 GLU N . 27924 1 103 . 1 1 37 37 LYS H H 1 8.909 0.020 . 1 . . . . . 35 LYS H . 27924 1 104 . 1 1 37 37 LYS CA C 13 56.058 0.3 . 1 . . . . . 35 LYS CA . 27924 1 105 . 1 1 37 37 LYS CB C 13 32.593 0.3 . 1 . . . . . 35 LYS CB . 27924 1 106 . 1 1 37 37 LYS N N 15 124.691 0.3 . 1 . . . . . 35 LYS N . 27924 1 107 . 1 1 38 38 ALA H H 1 8.407 0.020 . 1 . . . . . 36 ALA H . 27924 1 108 . 1 1 38 38 ALA CA C 13 52.815 0.3 . 1 . . . . . 36 ALA CA . 27924 1 109 . 1 1 38 38 ALA CB C 13 18.380 0.3 . 1 . . . . . 36 ALA CB . 27924 1 110 . 1 1 38 38 ALA N N 15 130.286 0.3 . 1 . . . . . 36 ALA N . 27924 1 111 . 1 1 39 39 GLU H H 1 8.474 0.020 . 1 . . . . . 37 GLU H . 27924 1 112 . 1 1 39 39 GLU CA C 13 59.302 0.3 . 1 . . . . . 37 GLU CA . 27924 1 113 . 1 1 39 39 GLU CB C 13 30.112 0.3 . 1 . . . . . 37 GLU CB . 27924 1 114 . 1 1 39 39 GLU N N 15 125.667 0.3 . 1 . . . . . 37 GLU N . 27924 1 115 . 1 1 40 40 LYS H H 1 8.370 0.020 . 1 . . . . . 38 LYS H . 27924 1 116 . 1 1 40 40 LYS CA C 13 56.535 0.3 . 1 . . . . . 38 LYS CA . 27924 1 117 . 1 1 40 40 LYS CB C 13 31.353 0.3 . 1 . . . . . 38 LYS CB . 27924 1 118 . 1 1 40 40 LYS N N 15 115.877 0.3 . 1 . . . . . 38 LYS N . 27924 1 119 . 1 1 41 41 SER H H 1 7.196 0.020 . 1 . . . . . 39 SER H . 27924 1 120 . 1 1 41 41 SER CA C 13 57.966 0.3 . 1 . . . . . 39 SER CA . 27924 1 121 . 1 1 41 41 SER CB C 13 64.834 0.3 . 1 . . . . . 39 SER CB . 27924 1 122 . 1 1 41 41 SER N N 15 113.786 0.3 . 1 . . . . . 39 SER N . 27924 1 123 . 1 1 42 42 ASP H H 1 8.627 0.020 . 1 . . . . . 40 ASP H . 27924 1 124 . 1 1 42 42 ASP CA C 13 53.578 0.3 . 1 . . . . . 40 ASP CA . 27924 1 125 . 1 1 42 42 ASP CB C 13 39.651 0.3 . 1 . . . . . 40 ASP CB . 27924 1 126 . 1 1 42 42 ASP N N 15 128.127 0.3 . 1 . . . . . 40 ASP N . 27924 1 127 . 1 1 43 43 ILE H H 1 7.523 0.020 . 1 . . . . . 41 ILE H . 27924 1 128 . 1 1 43 43 ILE CA C 13 59.111 0.3 . 1 . . . . . 41 ILE CA . 27924 1 129 . 1 1 43 43 ILE CB C 13 40.605 0.3 . 1 . . . . . 41 ILE CB . 27924 1 130 . 1 1 43 43 ILE N N 15 124.049 0.3 . 1 . . . . . 41 ILE N . 27924 1 131 . 1 1 45 45 GLU H H 1 8.316 0.020 . 1 . . . . . 43 GLU H . 27924 1 132 . 1 1 45 45 GLU CA C 13 56.440 0.3 . 1 . . . . . 43 GLU CA . 27924 1 133 . 1 1 45 45 GLU CB C 13 30.971 0.3 . 1 . . . . . 43 GLU CB . 27924 1 134 . 1 1 45 45 GLU N N 15 121.327 0.3 . 1 . . . . . 43 GLU N . 27924 1 135 . 1 1 46 46 ILE H H 1 7.937 0.020 . 1 . . . . . 44 ILE H . 27924 1 136 . 1 1 46 46 ILE CA C 13 60.637 0.3 . 1 . . . . . 44 ILE CA . 27924 1 137 . 1 1 46 46 ILE CB C 13 40.605 0.3 . 1 . . . . . 44 ILE CB . 27924 1 138 . 1 1 46 46 ILE N N 15 125.213 0.3 . 1 . . . . . 44 ILE N . 27924 1 139 . 1 1 47 47 ASP H H 1 8.360 0.020 . 1 . . . . . 45 ASP H . 27924 1 140 . 1 1 47 47 ASP CA C 13 55.104 0.3 . 1 . . . . . 45 ASP CA . 27924 1 141 . 1 1 47 47 ASP CB C 13 40.224 0.3 . 1 . . . . . 45 ASP CB . 27924 1 142 . 1 1 47 47 ASP N N 15 124.672 0.3 . 1 . . . . . 45 ASP N . 27924 1 143 . 1 1 48 48 LYS H H 1 7.091 0.020 . 1 . . . . . 46 LYS H . 27924 1 144 . 1 1 48 48 LYS CA C 13 55.772 0.3 . 1 . . . . . 46 LYS CA . 27924 1 145 . 1 1 48 48 LYS CB C 13 34.405 0.3 . 1 . . . . . 46 LYS CB . 27924 1 146 . 1 1 48 48 LYS N N 15 122.822 0.3 . 1 . . . . . 46 LYS N . 27924 1 147 . 1 1 50 50 LYS H H 1 7.148 0.020 . 1 . . . . . 48 LYS H . 27924 1 148 . 1 1 50 50 LYS CA C 13 55.200 0.3 . 1 . . . . . 48 LYS CA . 27924 1 149 . 1 1 50 50 LYS CB C 13 33.833 0.3 . 1 . . . . . 48 LYS CB . 27924 1 150 . 1 1 50 50 LYS N N 15 120.920 0.3 . 1 . . . . . 48 LYS N . 27924 1 151 . 1 1 51 51 TYR H H 1 9.440 0.020 . 1 . . . . . 49 TYR H . 27924 1 152 . 1 1 51 51 TYR CA C 13 57.203 0.3 . 1 . . . . . 49 TYR CA . 27924 1 153 . 1 1 51 51 TYR CB C 13 42.608 0.3 . 1 . . . . . 49 TYR CB . 27924 1 154 . 1 1 51 51 TYR N N 15 126.502 0.3 . 1 . . . . . 49 TYR N . 27924 1 155 . 1 1 52 52 LEU H H 1 8.257 0.020 . 1 . . . . . 50 LEU H . 27924 1 156 . 1 1 52 52 LEU CA C 13 53.197 0.3 . 1 . . . . . 50 LEU CA . 27924 1 157 . 1 1 52 52 LEU CB C 13 41.368 0.3 . 1 . . . . . 50 LEU CB . 27924 1 158 . 1 1 52 52 LEU N N 15 124.869 0.3 . 1 . . . . . 50 LEU N . 27924 1 159 . 1 1 53 53 VAL H H 1 8.635 0.020 . 1 . . . . . 51 VAL H . 27924 1 160 . 1 1 53 53 VAL CA C 13 59.588 0.3 . 1 . . . . . 51 VAL CA . 27924 1 161 . 1 1 53 53 VAL CB C 13 33.642 0.3 . 1 . . . . . 51 VAL CB . 27924 1 162 . 1 1 53 53 VAL N N 15 125.225 0.3 . 1 . . . . . 51 VAL N . 27924 1 163 . 1 1 55 55 ALA H H 1 7.806 0.020 . 1 . . . . . 53 ALA H . 27924 1 164 . 1 1 55 55 ALA CA C 13 54.627 0.3 . 1 . . . . . 53 ALA CA . 27924 1 165 . 1 1 55 55 ALA CB C 13 18.857 0.3 . 1 . . . . . 53 ALA CB . 27924 1 166 . 1 1 55 55 ALA N N 15 124.504 0.3 . 1 . . . . . 53 ALA N . 27924 1 167 . 1 1 56 56 ASP H H 1 8.016 0.020 . 1 . . . . . 54 ASP H . 27924 1 168 . 1 1 56 56 ASP CA C 13 52.624 0.3 . 1 . . . . . 54 ASP CA . 27924 1 169 . 1 1 56 56 ASP CB C 13 39.651 0.3 . 1 . . . . . 54 ASP CB . 27924 1 170 . 1 1 56 56 ASP N N 15 111.395 0.3 . 1 . . . . . 54 ASP N . 27924 1 171 . 1 1 57 57 LEU H H 1 7.193 0.020 . 1 . . . . . 55 LEU H . 27924 1 172 . 1 1 57 57 LEU CA C 13 55.486 0.3 . 1 . . . . . 55 LEU CA . 27924 1 173 . 1 1 57 57 LEU CB C 13 43.276 0.3 . 1 . . . . . 55 LEU CB . 27924 1 174 . 1 1 57 57 LEU N N 15 121.774 0.3 . 1 . . . . . 55 LEU N . 27924 1 175 . 1 1 58 58 THR H H 1 8.279 0.020 . 1 . . . . . 56 THR H . 27924 1 176 . 1 1 58 58 THR CA C 13 60.351 0.3 . 1 . . . . . 56 THR CA . 27924 1 177 . 1 1 58 58 THR CB C 13 71.416 0.3 . 1 . . . . . 56 THR CB . 27924 1 178 . 1 1 58 58 THR N N 15 114.308 0.3 . 1 . . . . . 56 THR N . 27924 1 179 . 1 1 59 59 VAL H H 1 8.772 0.020 . 1 . . . . . 57 VAL H . 27924 1 180 . 1 1 59 59 VAL CA C 13 66.837 0.3 . 1 . . . . . 57 VAL CA . 27924 1 181 . 1 1 59 59 VAL CB C 13 31.543 0.3 . 1 . . . . . 57 VAL CB . 27924 1 182 . 1 1 59 59 VAL N N 15 123.398 0.3 . 1 . . . . . 57 VAL N . 27924 1 183 . 1 1 60 60 GLY H H 1 9.214 0.020 . 1 . . . . . 58 GLY H . 27924 1 184 . 1 1 60 60 GLY CA C 13 47.282 0.3 . 1 . . . . . 58 GLY CA . 27924 1 185 . 1 1 60 60 GLY N N 15 105.999 0.3 . 1 . . . . . 58 GLY N . 27924 1 186 . 1 1 61 61 GLN H H 1 7.889 0.020 . 1 . . . . . 59 GLN H . 27924 1 187 . 1 1 61 61 GLN CA C 13 58.729 0.3 . 1 . . . . . 59 GLN CA . 27924 1 188 . 1 1 61 61 GLN CB C 13 28.872 0.3 . 1 . . . . . 59 GLN CB . 27924 1 189 . 1 1 61 61 GLN N N 15 121.583 0.3 . 1 . . . . . 59 GLN N . 27924 1 190 . 1 1 62 62 PHE H H 1 8.581 0.020 . 1 . . . . . 60 PHE H . 27924 1 191 . 1 1 62 62 PHE CA C 13 60.542 0.3 . 1 . . . . . 60 PHE CA . 27924 1 192 . 1 1 62 62 PHE CB C 13 38.888 0.3 . 1 . . . . . 60 PHE CB . 27924 1 193 . 1 1 62 62 PHE N N 15 124.468 0.3 . 1 . . . . . 60 PHE N . 27924 1 194 . 1 1 63 63 VAL H H 1 8.621 0.020 . 1 . . . . . 61 VAL H . 27924 1 195 . 1 1 63 63 VAL CA C 13 67.410 0.3 . 1 . . . . . 61 VAL CA . 27924 1 196 . 1 1 63 63 VAL CB C 13 30.685 0.3 . 1 . . . . . 61 VAL CB . 27924 1 197 . 1 1 63 63 VAL N N 15 120.362 0.3 . 1 . . . . . 61 VAL N . 27924 1 198 . 1 1 64 64 TYR H H 1 7.091 0.020 . 1 . . . . . 62 TYR H . 27924 1 199 . 1 1 64 64 TYR CA C 13 61.686 0.3 . 1 . . . . . 62 TYR CA . 27924 1 200 . 1 1 64 64 TYR CB C 13 37.648 0.3 . 1 . . . . . 62 TYR CB . 27924 1 201 . 1 1 64 64 TYR N N 15 118.520 0.3 . 1 . . . . . 62 TYR N . 27924 1 202 . 1 1 65 65 VAL H H 1 7.250 0.020 . 1 . . . . . 63 VAL H . 27924 1 203 . 1 1 65 65 VAL CA C 13 66.742 0.3 . 1 . . . . . 63 VAL CA . 27924 1 204 . 1 1 65 65 VAL CB C 13 30.876 0.3 . 1 . . . . . 63 VAL CB . 27924 1 205 . 1 1 65 65 VAL N N 15 120.635 0.3 . 1 . . . . . 63 VAL N . 27924 1 206 . 1 1 66 66 ILE H H 1 7.092 0.020 . 1 . . . . . 64 ILE H . 27924 1 207 . 1 1 66 66 ILE CA C 13 64.452 0.3 . 1 . . . . . 64 ILE CA . 27924 1 208 . 1 1 66 66 ILE CB C 13 36.694 0.3 . 1 . . . . . 64 ILE CB . 27924 1 209 . 1 1 66 66 ILE N N 15 119.457 0.3 . 1 . . . . . 64 ILE N . 27924 1 210 . 1 1 67 67 ARG H H 1 8.375 0.020 . 1 . . . . . 65 ARG H . 27924 1 211 . 1 1 67 67 ARG CA C 13 60.255 0.3 . 1 . . . . . 65 ARG CA . 27924 1 212 . 1 1 67 67 ARG CB C 13 30.112 0.3 . 1 . . . . . 65 ARG CB . 27924 1 213 . 1 1 67 67 ARG N N 15 119.333 0.3 . 1 . . . . . 65 ARG N . 27924 1 214 . 1 1 68 68 LYS H H 1 7.564 0.020 . 1 . . . . . 66 LYS H . 27924 1 215 . 1 1 68 68 LYS CA C 13 58.061 0.3 . 1 . . . . . 66 LYS CA . 27924 1 216 . 1 1 68 68 LYS CB C 13 31.829 0.3 . 1 . . . . . 66 LYS CB . 27924 1 217 . 1 1 68 68 LYS N N 15 116.643 0.3 . 1 . . . . . 66 LYS N . 27924 1 218 . 1 1 69 69 ARG H H 1 7.575 0.020 . 1 . . . . . 67 ARG H . 27924 1 219 . 1 1 69 69 ARG CA C 13 57.775 0.3 . 1 . . . . . 67 ARG CA . 27924 1 220 . 1 1 69 69 ARG CB C 13 29.826 0.3 . 1 . . . . . 67 ARG CB . 27924 1 221 . 1 1 69 69 ARG N N 15 119.874 0.3 . 1 . . . . . 67 ARG N . 27924 1 222 . 1 1 70 70 ILE H H 1 7.515 0.020 . 1 . . . . . 68 ILE H . 27924 1 223 . 1 1 70 70 ILE CA C 13 61.305 0.3 . 1 . . . . . 68 ILE CA . 27924 1 224 . 1 1 70 70 ILE CB C 13 38.411 0.3 . 1 . . . . . 68 ILE CB . 27924 1 225 . 1 1 70 70 ILE N N 15 112.503 0.3 . 1 . . . . . 68 ILE N . 27924 1 226 . 1 1 71 71 MET H H 1 7.664 0.020 . 1 . . . . . 69 MET H . 27924 1 227 . 1 1 71 71 MET CA C 13 55.677 0.3 . 1 . . . . . 69 MET CA . 27924 1 228 . 1 1 71 71 MET CB C 13 29.063 0.3 . 1 . . . . . 69 MET CB . 27924 1 229 . 1 1 71 71 MET N N 15 119.346 0.3 . 1 . . . . . 69 MET N . 27924 1 230 . 1 1 72 72 LEU H H 1 7.390 0.020 . 1 . . . . . 70 LEU H . 27924 1 231 . 1 1 72 72 LEU CA C 13 52.529 0.3 . 1 . . . . . 70 LEU CA . 27924 1 232 . 1 1 72 72 LEU CB C 13 44.039 0.3 . 1 . . . . . 70 LEU CB . 27924 1 233 . 1 1 72 72 LEU N N 15 122.814 0.3 . 1 . . . . . 70 LEU N . 27924 1 234 . 1 1 75 75 GLU H H 1 8.978 0.020 . 1 . . . . . 73 GLU H . 27924 1 235 . 1 1 75 75 GLU CA C 13 57.775 0.3 . 1 . . . . . 73 GLU CA . 27924 1 236 . 1 1 75 75 GLU CB C 13 28.205 0.3 . 1 . . . . . 73 GLU CB . 27924 1 237 . 1 1 75 75 GLU N N 15 115.757 0.3 . 1 . . . . . 73 GLU N . 27924 1 238 . 1 1 76 76 LYS H H 1 7.634 0.020 . 1 . . . . . 74 LYS H . 27924 1 239 . 1 1 76 76 LYS CA C 13 54.723 0.3 . 1 . . . . . 74 LYS CA . 27924 1 240 . 1 1 76 76 LYS CB C 13 32.783 0.3 . 1 . . . . . 74 LYS CB . 27924 1 241 . 1 1 76 76 LYS N N 15 122.376 0.3 . 1 . . . . . 74 LYS N . 27924 1 242 . 1 1 77 77 ALA H H 1 8.301 0.020 . 1 . . . . . 75 ALA H . 27924 1 243 . 1 1 77 77 ALA CA C 13 52.243 0.3 . 1 . . . . . 75 ALA CA . 27924 1 244 . 1 1 77 77 ALA CB C 13 20.669 0.3 . 1 . . . . . 75 ALA CB . 27924 1 245 . 1 1 77 77 ALA N N 15 128.427 0.3 . 1 . . . . . 75 ALA N . 27924 1 246 . 1 1 78 78 ILE H H 1 7.070 0.020 . 1 . . . . . 76 ILE H . 27924 1 247 . 1 1 78 78 ILE CA C 13 59.683 0.3 . 1 . . . . . 76 ILE CA . 27924 1 248 . 1 1 78 78 ILE CB C 13 41.082 0.3 . 1 . . . . . 76 ILE CB . 27924 1 249 . 1 1 78 78 ILE N N 15 114.695 0.3 . 1 . . . . . 76 ILE N . 27924 1 250 . 1 1 79 79 PHE H H 1 8.768 0.020 . 1 . . . . . 77 PHE H . 27924 1 251 . 1 1 79 79 PHE CA C 13 56.631 0.3 . 1 . . . . . 77 PHE CA . 27924 1 252 . 1 1 79 79 PHE CB C 13 42.227 0.3 . 1 . . . . . 77 PHE CB . 27924 1 253 . 1 1 79 79 PHE N N 15 124.865 0.3 . 1 . . . . . 77 PHE N . 27924 1 254 . 1 1 80 80 ILE H H 1 7.911 0.020 . 1 . . . . . 78 ILE H . 27924 1 255 . 1 1 80 80 ILE CA C 13 58.443 0.3 . 1 . . . . . 78 ILE CA . 27924 1 256 . 1 1 80 80 ILE CB C 13 40.033 0.3 . 1 . . . . . 78 ILE CB . 27924 1 257 . 1 1 80 80 ILE N N 15 117.065 0.3 . 1 . . . . . 78 ILE N . 27924 1 258 . 1 1 81 81 PHE H H 1 8.997 0.020 . 1 . . . . . 79 PHE H . 27924 1 259 . 1 1 81 81 PHE CA C 13 55.868 0.3 . 1 . . . . . 79 PHE CA . 27924 1 260 . 1 1 81 81 PHE CB C 13 42.704 0.3 . 1 . . . . . 79 PHE CB . 27924 1 261 . 1 1 81 81 PHE N N 15 120.178 0.3 . 1 . . . . . 79 PHE N . 27924 1 262 . 1 1 82 82 VAL H H 1 8.692 0.020 . 1 . . . . . 80 VAL H . 27924 1 263 . 1 1 82 82 VAL CA C 13 60.351 0.3 . 1 . . . . . 80 VAL CA . 27924 1 264 . 1 1 82 82 VAL CB C 13 34.310 0.3 . 1 . . . . . 80 VAL CB . 27924 1 265 . 1 1 82 82 VAL N N 15 118.324 0.3 . 1 . . . . . 80 VAL N . 27924 1 266 . 1 1 83 83 ASN H H 1 9.589 0.020 . 1 . . . . . 81 ASN H . 27924 1 267 . 1 1 83 83 ASN CA C 13 55.295 0.3 . 1 . . . . . 81 ASN CA . 27924 1 268 . 1 1 83 83 ASN CB C 13 37.362 0.3 . 1 . . . . . 81 ASN CB . 27924 1 269 . 1 1 83 83 ASN N N 15 127.975 0.3 . 1 . . . . . 81 ASN N . 27924 1 270 . 1 1 84 84 ASP H H 1 8.678 0.020 . 1 . . . . . 82 ASP H . 27924 1 271 . 1 1 84 84 ASP N N 15 112.487 0.3 . 1 . . . . . 82 ASP N . 27924 1 272 . 1 1 85 85 THR H H 1 7.933 0.020 . 1 . . . . . 83 THR H . 27924 1 273 . 1 1 85 85 THR CA C 13 60.828 0.3 . 1 . . . . . 83 THR CA . 27924 1 274 . 1 1 85 85 THR CB C 13 71.988 0.3 . 1 . . . . . 83 THR CB . 27924 1 275 . 1 1 85 85 THR N N 15 113.278 0.3 . 1 . . . . . 83 THR N . 27924 1 276 . 1 1 86 86 LEU H H 1 8.397 0.020 . 1 . . . . . 84 LEU H . 27924 1 277 . 1 1 86 86 LEU CA C 13 52.052 0.3 . 1 . . . . . 84 LEU CA . 27924 1 278 . 1 1 86 86 LEU CB C 13 42.608 0.3 . 1 . . . . . 84 LEU CB . 27924 1 279 . 1 1 86 86 LEU N N 15 126.804 0.3 . 1 . . . . . 84 LEU N . 27924 1 280 . 1 1 89 89 THR H H 1 8.114 0.020 . 1 . . . . . 87 THR H . 27924 1 281 . 1 1 89 89 THR CA C 13 65.216 0.3 . 1 . . . . . 87 THR CA . 27924 1 282 . 1 1 89 89 THR CB C 13 68.936 0.3 . 1 . . . . . 87 THR CB . 27924 1 283 . 1 1 89 89 THR N N 15 115.916 0.3 . 1 . . . . . 87 THR N . 27924 1 284 . 1 1 90 90 ALA H H 1 7.994 0.020 . 1 . . . . . 88 ALA H . 27924 1 285 . 1 1 90 90 ALA CA C 13 52.052 0.3 . 1 . . . . . 88 ALA CA . 27924 1 286 . 1 1 90 90 ALA CB C 13 19.143 0.3 . 1 . . . . . 88 ALA CB . 27924 1 287 . 1 1 90 90 ALA N N 15 120.414 0.3 . 1 . . . . . 88 ALA N . 27924 1 288 . 1 1 91 91 ALA H H 1 7.269 0.020 . 1 . . . . . 89 ALA H . 27924 1 289 . 1 1 91 91 ALA CA C 13 52.243 0.3 . 1 . . . . . 89 ALA CA . 27924 1 290 . 1 1 91 91 ALA CB C 13 19.238 0.3 . 1 . . . . . 89 ALA CB . 27924 1 291 . 1 1 91 91 ALA N N 15 120.920 0.3 . 1 . . . . . 89 ALA N . 27924 1 292 . 1 1 92 92 LEU H H 1 8.356 0.020 . 1 . . . . . 90 LEU H . 27924 1 293 . 1 1 92 92 LEU CA C 13 54.532 0.3 . 1 . . . . . 90 LEU CA . 27924 1 294 . 1 1 92 92 LEU CB C 13 42.513 0.3 . 1 . . . . . 90 LEU CB . 27924 1 295 . 1 1 92 92 LEU N N 15 119.821 0.3 . 1 . . . . . 90 LEU N . 27924 1 296 . 1 1 93 93 MET H H 1 9.150 0.020 . 1 . . . . . 91 MET H . 27924 1 297 . 1 1 93 93 MET CA C 13 56.631 0.3 . 1 . . . . . 91 MET CA . 27924 1 298 . 1 1 93 93 MET CB C 13 28.777 0.3 . 1 . . . . . 91 MET CB . 27924 1 299 . 1 1 93 93 MET N N 15 122.049 0.3 . 1 . . . . . 91 MET N . 27924 1 300 . 1 1 94 94 SER H H 1 8.533 0.020 . 1 . . . . . 92 SER H . 27924 1 301 . 1 1 94 94 SER CA C 13 61.343 0.3 . 1 . . . . . 92 SER CA . 27924 1 302 . 1 1 94 94 SER N N 15 113.596 0.3 . 1 . . . . . 92 SER N . 27924 1 303 . 1 1 95 95 ALA H H 1 6.946 0.020 . 1 . . . . . 93 ALA H . 27924 1 304 . 1 1 95 95 ALA CA C 13 54.818 0.3 . 1 . . . . . 93 ALA CA . 27924 1 305 . 1 1 95 95 ALA CB C 13 18.380 0.3 . 1 . . . . . 93 ALA CB . 27924 1 306 . 1 1 95 95 ALA N N 15 127.455 0.3 . 1 . . . . . 93 ALA N . 27924 1 307 . 1 1 96 96 ILE H H 1 7.767 0.020 . 1 . . . . . 94 ILE H . 27924 1 308 . 1 1 96 96 ILE CA C 13 62.354 0.3 . 1 . . . . . 94 ILE CA . 27924 1 309 . 1 1 96 96 ILE CB C 13 36.122 0.3 . 1 . . . . . 94 ILE CB . 27924 1 310 . 1 1 96 96 ILE N N 15 119.320 0.3 . 1 . . . . . 94 ILE N . 27924 1 311 . 1 1 97 97 TYR H H 1 8.757 0.020 . 1 . . . . . 95 TYR H . 27924 1 312 . 1 1 97 97 TYR CA C 13 62.259 0.3 . 1 . . . . . 95 TYR CA . 27924 1 313 . 1 1 97 97 TYR CB C 13 38.984 0.3 . 1 . . . . . 95 TYR CB . 27924 1 314 . 1 1 97 97 TYR N N 15 121.312 0.3 . 1 . . . . . 95 TYR N . 27924 1 315 . 1 1 98 98 GLN H H 1 7.672 0.020 . 1 . . . . . 96 GLN H . 27924 1 316 . 1 1 98 98 GLN CA C 13 58.825 0.3 . 1 . . . . . 96 GLN CA . 27924 1 317 . 1 1 98 98 GLN CB C 13 28.205 0.3 . 1 . . . . . 96 GLN CB . 27924 1 318 . 1 1 98 98 GLN N N 15 115.823 0.3 . 1 . . . . . 96 GLN N . 27924 1 319 . 1 1 99 99 GLU H H 1 7.041 0.020 . 1 . . . . . 97 GLU H . 27924 1 320 . 1 1 99 99 GLU CA C 13 57.871 0.3 . 1 . . . . . 97 GLU CA . 27924 1 321 . 1 1 99 99 GLU CB C 13 31.257 0.3 . 1 . . . . . 97 GLU CB . 27924 1 322 . 1 1 99 99 GLU N N 15 114.892 0.3 . 1 . . . . . 97 GLU N . 27924 1 323 . 1 1 100 100 HIS H H 1 8.115 0.020 . 1 . . . . . 98 HIS H . 27924 1 324 . 1 1 100 100 HIS CA C 13 56.631 0.3 . 1 . . . . . 98 HIS CA . 27924 1 325 . 1 1 100 100 HIS CB C 13 32.593 0.3 . 1 . . . . . 98 HIS CB . 27924 1 326 . 1 1 100 100 HIS N N 15 113.859 0.3 . 1 . . . . . 98 HIS N . 27924 1 327 . 1 1 101 101 LYS H H 1 7.975 0.020 . 1 . . . . . 99 LYS H . 27924 1 328 . 1 1 101 101 LYS CA C 13 57.680 0.3 . 1 . . . . . 99 LYS CA . 27924 1 329 . 1 1 101 101 LYS CB C 13 31.639 0.3 . 1 . . . . . 99 LYS CB . 27924 1 330 . 1 1 101 101 LYS N N 15 121.468 0.3 . 1 . . . . . 99 LYS N . 27924 1 331 . 1 1 102 102 ASP H H 1 8.857 0.020 . 1 . . . . . 100 ASP H . 27924 1 332 . 1 1 102 102 ASP CA C 13 53.960 0.3 . 1 . . . . . 100 ASP CA . 27924 1 333 . 1 1 102 102 ASP CB C 13 43.276 0.3 . 1 . . . . . 100 ASP CB . 27924 1 334 . 1 1 102 102 ASP N N 15 124.684 0.3 . 1 . . . . . 100 ASP N . 27924 1 335 . 1 1 103 103 LYS H H 1 8.557 0.020 . 1 . . . . . 101 LYS H . 27924 1 336 . 1 1 103 103 LYS CA C 13 59.492 0.3 . 1 . . . . . 101 LYS CA . 27924 1 337 . 1 1 103 103 LYS CB C 13 32.688 0.3 . 1 . . . . . 101 LYS CB . 27924 1 338 . 1 1 103 103 LYS N N 15 126.638 0.3 . 1 . . . . . 101 LYS N . 27924 1 339 . 1 1 104 104 ASP H H 1 10.141 0.020 . 1 . . . . . 102 ASP H . 27924 1 340 . 1 1 104 104 ASP CA C 13 54.532 0.3 . 1 . . . . . 102 ASP CA . 27924 1 341 . 1 1 104 104 ASP CB C 13 40.033 0.3 . 1 . . . . . 102 ASP CB . 27924 1 342 . 1 1 104 104 ASP N N 15 119.884 0.3 . 1 . . . . . 102 ASP N . 27924 1 343 . 1 1 105 105 GLY H H 1 8.054 0.020 . 1 . . . . . 103 GLY H . 27924 1 344 . 1 1 105 105 GLY CA C 13 45.089 0.3 . 1 . . . . . 103 GLY CA . 27924 1 345 . 1 1 105 105 GLY N N 15 106.735 0.3 . 1 . . . . . 103 GLY N . 27924 1 346 . 1 1 107 107 LEU H H 1 8.207 0.020 . 1 . . . . . 105 LEU H . 27924 1 347 . 1 1 107 107 LEU CA C 13 53.292 0.3 . 1 . . . . . 105 LEU CA . 27924 1 348 . 1 1 107 107 LEU CB C 13 45.089 0.3 . 1 . . . . . 105 LEU CB . 27924 1 349 . 1 1 107 107 LEU N N 15 120.691 0.3 . 1 . . . . . 105 LEU N . 27924 1 350 . 1 1 108 108 TYR H H 1 8.926 0.020 . 1 . . . . . 106 TYR H . 27924 1 351 . 1 1 108 108 TYR CA C 13 58.920 0.3 . 1 . . . . . 106 TYR CA . 27924 1 352 . 1 1 108 108 TYR CB C 13 38.125 0.3 . 1 . . . . . 106 TYR CB . 27924 1 353 . 1 1 108 108 TYR N N 15 128.080 0.3 . 1 . . . . . 106 TYR N . 27924 1 354 . 1 1 109 109 VAL H H 1 9.376 0.020 . 1 . . . . . 107 VAL H . 27924 1 355 . 1 1 109 109 VAL CA C 13 60.255 0.3 . 1 . . . . . 107 VAL CA . 27924 1 356 . 1 1 109 109 VAL CB C 13 34.787 0.3 . 1 . . . . . 107 VAL CB . 27924 1 357 . 1 1 109 109 VAL N N 15 124.516 0.3 . 1 . . . . . 107 VAL N . 27924 1 358 . 1 1 110 110 THR H H 1 8.845 0.020 . 1 . . . . . 108 THR H . 27924 1 359 . 1 1 110 110 THR CA C 13 60.255 0.3 . 1 . . . . . 108 THR CA . 27924 1 360 . 1 1 110 110 THR CB C 13 71.702 0.3 . 1 . . . . . 108 THR CB . 27924 1 361 . 1 1 110 110 THR N N 15 122.800 0.3 . 1 . . . . . 108 THR N . 27924 1 362 . 1 1 111 111 TYR H H 1 8.413 0.020 . 1 . . . . . 109 TYR H . 27924 1 363 . 1 1 111 111 TYR CA C 13 54.818 0.3 . 1 . . . . . 109 TYR CA . 27924 1 364 . 1 1 111 111 TYR CB C 13 42.418 0.3 . 1 . . . . . 109 TYR CB . 27924 1 365 . 1 1 111 111 TYR N N 15 121.170 0.3 . 1 . . . . . 109 TYR N . 27924 1 366 . 1 1 112 112 SER H H 1 8.991 0.020 . 1 . . . . . 110 SER H . 27924 1 367 . 1 1 112 112 SER CA C 13 56.058 0.3 . 1 . . . . . 110 SER CA . 27924 1 368 . 1 1 112 112 SER CB C 13 65.979 0.3 . 1 . . . . . 110 SER CB . 27924 1 369 . 1 1 112 112 SER N N 15 113.662 0.3 . 1 . . . . . 110 SER N . 27924 1 370 . 1 1 113 113 GLY H H 1 8.326 0.020 . 1 . . . . . 111 GLY H . 27924 1 371 . 1 1 113 113 GLY CA C 13 45.184 0.3 . 1 . . . . . 111 GLY CA . 27924 1 372 . 1 1 113 113 GLY N N 15 111.578 0.3 . 1 . . . . . 111 GLY N . 27924 1 373 . 1 1 114 114 GLU H H 1 8.278 0.020 . 1 . . . . . 112 GLU H . 27924 1 374 . 1 1 114 114 GLU CA C 13 55.486 0.3 . 1 . . . . . 112 GLU CA . 27924 1 375 . 1 1 114 114 GLU CB C 13 32.783 0.3 . 1 . . . . . 112 GLU CB . 27924 1 376 . 1 1 114 114 GLU N N 15 119.478 0.3 . 1 . . . . . 112 GLU N . 27924 1 377 . 1 1 115 115 ASN H H 1 8.023 0.020 . 1 . . . . . 113 ASN H . 27924 1 378 . 1 1 115 115 ASN CA C 13 52.052 0.3 . 1 . . . . . 113 ASN CA . 27924 1 379 . 1 1 115 115 ASN CB C 13 36.694 0.3 . 1 . . . . . 113 ASN CB . 27924 1 380 . 1 1 115 115 ASN N N 15 118.661 0.3 . 1 . . . . . 113 ASN N . 27924 1 381 . 1 1 116 116 THR H H 1 7.254 0.020 . 1 . . . . . 114 THR H . 27924 1 382 . 1 1 116 116 THR CA C 13 60.828 0.3 . 1 . . . . . 114 THR CA . 27924 1 383 . 1 1 116 116 THR CB C 13 69.794 0.3 . 1 . . . . . 114 THR CB . 27924 1 384 . 1 1 116 116 THR N N 15 112.907 0.3 . 1 . . . . . 114 THR N . 27924 1 385 . 1 1 117 117 PHE H H 1 7.922 0.020 . 1 . . . . . 115 PHE H . 27924 1 386 . 1 1 117 117 PHE CA C 13 57.489 0.3 . 1 . . . . . 115 PHE CA . 27924 1 387 . 1 1 117 117 PHE CB C 13 39.174 0.3 . 1 . . . . . 115 PHE CB . 27924 1 388 . 1 1 117 117 PHE N N 15 122.385 0.3 . 1 . . . . . 115 PHE N . 27924 1 389 . 1 1 118 118 CYS H H 1 7.507 0.020 . 1 . . . . . 116 CYS H . 27924 1 390 . 1 1 118 118 CYS CA C 13 59.111 0.3 . 1 . . . . . 116 CYS CA . 27924 1 391 . 1 1 118 118 CYS CB C 13 28.968 0.3 . 1 . . . . . 116 CYS CB . 27924 1 392 . 1 1 118 118 CYS N N 15 124.527 0.3 . 1 . . . . . 116 CYS N . 27924 1 stop_ save_