data_27238 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27238 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for S-nitrosylated mouse galectin-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-29 _Entry.Accession_date 2017-08-29 _Entry.Last_release_date 2017-08-29 _Entry.Original_release_date 2017-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Masayoshi Sakakura . . . . 27238 2 Mayumi Tamura . . . . 27238 3 Tomoharu Takeuchi . . . . 27238 4 Tomomi Hatanaka . . . . 27238 5 Yoichiro Arata . . . . 27238 6 Hideo Takahashi . . . . 27238 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Functional Structure Biology Laboratory, Graduate School of Medical Life Science, Yokohama City University' . 27238 2 . 'Department of Biochemistry, Faculty of Pharmacy and Pharmaceutical Sciences, Josai University' . 27238 3 . 'Tokai University School of Medicine' . 27238 4 . 'Faculty of Pharma-Science, Teikyo University' . 27238 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27238 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 27238 '15N chemical shifts' 122 27238 '1H chemical shifts' 122 27238 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 . . 2018-03-28 2017-08-29 update BMRB 'update entry citation' 27238 1 . . 2018-02-08 2017-08-29 original author 'original release' 27238 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27237 'Chemical Shift Assignments for mouse galectin-2' 27238 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27238 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29392834 _Citation.Full_citation . _Citation.Title ; Structural mechanisms for the S-nitrosylation-derived protection of mouse galectin-2 from oxidation-induced inactivation revealed by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 285 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1129 _Citation.Page_last 1145 _Citation.Year 2018 _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 Masayoshi Sakakura M. . . . 27238 1 2 Mayumi Tamura M. . . . 27238 1 3 Norihiko Fujii N. . . . 27238 1 4 Tomoharu Takeuchi T. . . . 27238 1 5 Tomomi Hatanaka T. . . . 27238 1 6 Seishi Kishimoto S. . . . 27238 1 7 Yoichiro Arata Y. . . . 27238 1 8 Hideo Takahashi H. . . . 27238 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID galectin 27238 1 'hydrogen-deuterium exchange' 27238 1 nitrosylation 27238 1 'nuclear magnetic resonance' 27238 1 'oxidative stress' 27238 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27238 _Assembly.ID 1 _Assembly.Name 'NO-mGal-2 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'protomer, NO-mGal-2 chain 1' 1 $NO-mGal-2 A . yes native no no . . . 27238 1 2 'protomer, NO-mGal-2 chain 2' 1 $NO-mGal-2 B . yes native no no . . . 27238 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NO-mGal-2 _Entity.Sf_category entity _Entity.Sf_framecode NO-mGal-2 _Entity.Entry_ID 27238 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NO-mGal-2 _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 ; MSEKFEVKDLNMKPGMSLKI KGKIHNDVDRFLINLGQGKE TLNLHFNPRFDESTIVCNTS EGGRWGQEQRENHMCFSPGS EVKITITFQDKDFKVTLPDG HQLTFPNRLGHNQLHYLSMG GLQISSFKLE ; _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 130 _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 MET . 27238 1 2 2 SER . 27238 1 3 3 GLU . 27238 1 4 4 LYS . 27238 1 5 5 PHE . 27238 1 6 6 GLU . 27238 1 7 7 VAL . 27238 1 8 8 LYS . 27238 1 9 9 ASP . 27238 1 10 10 LEU . 27238 1 11 11 ASN . 27238 1 12 12 MET . 27238 1 13 13 LYS . 27238 1 14 14 PRO . 27238 1 15 15 GLY . 27238 1 16 16 MET . 27238 1 17 17 SER . 27238 1 18 18 LEU . 27238 1 19 19 LYS . 27238 1 20 20 ILE . 27238 1 21 21 LYS . 27238 1 22 22 GLY . 27238 1 23 23 LYS . 27238 1 24 24 ILE . 27238 1 25 25 HIS . 27238 1 26 26 ASN . 27238 1 27 27 ASP . 27238 1 28 28 VAL . 27238 1 29 29 ASP . 27238 1 30 30 ARG . 27238 1 31 31 PHE . 27238 1 32 32 LEU . 27238 1 33 33 ILE . 27238 1 34 34 ASN . 27238 1 35 35 LEU . 27238 1 36 36 GLY . 27238 1 37 37 GLN . 27238 1 38 38 GLY . 27238 1 39 39 LYS . 27238 1 40 40 GLU . 27238 1 41 41 THR . 27238 1 42 42 LEU . 27238 1 43 43 ASN . 27238 1 44 44 LEU . 27238 1 45 45 HIS . 27238 1 46 46 PHE . 27238 1 47 47 ASN . 27238 1 48 48 PRO . 27238 1 49 49 ARG . 27238 1 50 50 PHE . 27238 1 51 51 ASP . 27238 1 52 52 GLU . 27238 1 53 53 SER . 27238 1 54 54 THR . 27238 1 55 55 ILE . 27238 1 56 56 VAL . 27238 1 57 57 CYS . 27238 1 58 58 ASN . 27238 1 59 59 THR . 27238 1 60 60 SER . 27238 1 61 61 GLU . 27238 1 62 62 GLY . 27238 1 63 63 GLY . 27238 1 64 64 ARG . 27238 1 65 65 TRP . 27238 1 66 66 GLY . 27238 1 67 67 GLN . 27238 1 68 68 GLU . 27238 1 69 69 GLN . 27238 1 70 70 ARG . 27238 1 71 71 GLU . 27238 1 72 72 ASN . 27238 1 73 73 HIS . 27238 1 74 74 MET . 27238 1 75 75 CYS . 27238 1 76 76 PHE . 27238 1 77 77 SER . 27238 1 78 78 PRO . 27238 1 79 79 GLY . 27238 1 80 80 SER . 27238 1 81 81 GLU . 27238 1 82 82 VAL . 27238 1 83 83 LYS . 27238 1 84 84 ILE . 27238 1 85 85 THR . 27238 1 86 86 ILE . 27238 1 87 87 THR . 27238 1 88 88 PHE . 27238 1 89 89 GLN . 27238 1 90 90 ASP . 27238 1 91 91 LYS . 27238 1 92 92 ASP . 27238 1 93 93 PHE . 27238 1 94 94 LYS . 27238 1 95 95 VAL . 27238 1 96 96 THR . 27238 1 97 97 LEU . 27238 1 98 98 PRO . 27238 1 99 99 ASP . 27238 1 100 100 GLY . 27238 1 101 101 HIS . 27238 1 102 102 GLN . 27238 1 103 103 LEU . 27238 1 104 104 THR . 27238 1 105 105 PHE . 27238 1 106 106 PRO . 27238 1 107 107 ASN . 27238 1 108 108 ARG . 27238 1 109 109 LEU . 27238 1 110 110 GLY . 27238 1 111 111 HIS . 27238 1 112 112 ASN . 27238 1 113 113 GLN . 27238 1 114 114 LEU . 27238 1 115 115 HIS . 27238 1 116 116 TYR . 27238 1 117 117 LEU . 27238 1 118 118 SER . 27238 1 119 119 MET . 27238 1 120 120 GLY . 27238 1 121 121 GLY . 27238 1 122 122 LEU . 27238 1 123 123 GLN . 27238 1 124 124 ILE . 27238 1 125 125 SER . 27238 1 126 126 SER . 27238 1 127 127 PHE . 27238 1 128 128 LYS . 27238 1 129 129 LEU . 27238 1 130 130 GLU . 27238 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 27238 1 . SER 2 2 27238 1 . GLU 3 3 27238 1 . LYS 4 4 27238 1 . PHE 5 5 27238 1 . GLU 6 6 27238 1 . VAL 7 7 27238 1 . LYS 8 8 27238 1 . ASP 9 9 27238 1 . LEU 10 10 27238 1 . ASN 11 11 27238 1 . MET 12 12 27238 1 . LYS 13 13 27238 1 . PRO 14 14 27238 1 . GLY 15 15 27238 1 . MET 16 16 27238 1 . SER 17 17 27238 1 . LEU 18 18 27238 1 . LYS 19 19 27238 1 . ILE 20 20 27238 1 . LYS 21 21 27238 1 . GLY 22 22 27238 1 . LYS 23 23 27238 1 . ILE 24 24 27238 1 . HIS 25 25 27238 1 . ASN 26 26 27238 1 . ASP 27 27 27238 1 . VAL 28 28 27238 1 . ASP 29 29 27238 1 . ARG 30 30 27238 1 . PHE 31 31 27238 1 . LEU 32 32 27238 1 . ILE 33 33 27238 1 . ASN 34 34 27238 1 . LEU 35 35 27238 1 . GLY 36 36 27238 1 . GLN 37 37 27238 1 . GLY 38 38 27238 1 . LYS 39 39 27238 1 . GLU 40 40 27238 1 . THR 41 41 27238 1 . LEU 42 42 27238 1 . ASN 43 43 27238 1 . LEU 44 44 27238 1 . HIS 45 45 27238 1 . PHE 46 46 27238 1 . ASN 47 47 27238 1 . PRO 48 48 27238 1 . ARG 49 49 27238 1 . PHE 50 50 27238 1 . ASP 51 51 27238 1 . GLU 52 52 27238 1 . SER 53 53 27238 1 . THR 54 54 27238 1 . ILE 55 55 27238 1 . VAL 56 56 27238 1 . CYS 57 57 27238 1 . ASN 58 58 27238 1 . THR 59 59 27238 1 . SER 60 60 27238 1 . GLU 61 61 27238 1 . GLY 62 62 27238 1 . GLY 63 63 27238 1 . ARG 64 64 27238 1 . TRP 65 65 27238 1 . GLY 66 66 27238 1 . GLN 67 67 27238 1 . GLU 68 68 27238 1 . GLN 69 69 27238 1 . ARG 70 70 27238 1 . GLU 71 71 27238 1 . ASN 72 72 27238 1 . HIS 73 73 27238 1 . MET 74 74 27238 1 . CYS 75 75 27238 1 . PHE 76 76 27238 1 . SER 77 77 27238 1 . PRO 78 78 27238 1 . GLY 79 79 27238 1 . SER 80 80 27238 1 . GLU 81 81 27238 1 . VAL 82 82 27238 1 . LYS 83 83 27238 1 . ILE 84 84 27238 1 . THR 85 85 27238 1 . ILE 86 86 27238 1 . THR 87 87 27238 1 . PHE 88 88 27238 1 . GLN 89 89 27238 1 . ASP 90 90 27238 1 . LYS 91 91 27238 1 . ASP 92 92 27238 1 . PHE 93 93 27238 1 . LYS 94 94 27238 1 . VAL 95 95 27238 1 . THR 96 96 27238 1 . LEU 97 97 27238 1 . PRO 98 98 27238 1 . ASP 99 99 27238 1 . GLY 100 100 27238 1 . HIS 101 101 27238 1 . GLN 102 102 27238 1 . LEU 103 103 27238 1 . THR 104 104 27238 1 . PHE 105 105 27238 1 . PRO 106 106 27238 1 . ASN 107 107 27238 1 . ARG 108 108 27238 1 . LEU 109 109 27238 1 . GLY 110 110 27238 1 . HIS 111 111 27238 1 . ASN 112 112 27238 1 . GLN 113 113 27238 1 . LEU 114 114 27238 1 . HIS 115 115 27238 1 . TYR 116 116 27238 1 . LEU 117 117 27238 1 . SER 118 118 27238 1 . MET 119 119 27238 1 . GLY 120 120 27238 1 . GLY 121 121 27238 1 . LEU 122 122 27238 1 . GLN 123 123 27238 1 . ILE 124 124 27238 1 . SER 125 125 27238 1 . SER 126 126 27238 1 . PHE 127 127 27238 1 . LYS 128 128 27238 1 . LEU 129 129 27238 1 . GLU 130 130 27238 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 27238 _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 $NO-mGal-2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27238 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 27238 _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 $NO-mGal-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 27238 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27238 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NO-mGal-2 '[U-99% 13C; U-98% 15N]' . . 1 $NO-mGal-2 . . 0.8 . . mM . . . . 27238 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27238 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 27238 _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 pH 6.5 . pH 27238 1 pressure 1 . atm 27238 1 temperature 303 . K 27238 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27238 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27238 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27238 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27238 _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 . . 27238 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27238 2 stop_ save_ save_MddNMR _Software.Sf_category software _Software.Sf_framecode MddNMR _Software.Entry_ID 27238 _Software.ID 3 _Software.Type . _Software.Name MddNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Orekhov . . 27238 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27238 3 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 27238 _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 27238 _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 spectrometer_1 Bruker Avance . 800 . . . 27238 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 27238 _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 . . . . . . . . . . . . . . . . 27238 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27238 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27238 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27238 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27238 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 27238 _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 0.00 na indirect 0.251449530 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . 27238 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . 27238 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) not similar to the experimental sample tube' cylindrical parallel . . 27238 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 27238 _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 $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' . . . 27238 1 2 '3D HNCA' . . . 27238 1 3 '3D HN(CO)CA' . . . 27238 1 4 '3D HNCACB' . . . 27238 1 5 '3D CBCA(CO)NH' . . . 27238 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 GLU CA C 13 56.64 0.438 . 1 . . . . . 3 GLU CA . 27238 1 2 . 1 1 3 3 GLU CB C 13 30.588 0.492 . 1 . . . . . 3 GLU CB . 27238 1 3 . 1 1 4 4 LYS H H 1 8.525 0.007 . 1 . . . . . 4 LYS H . 27238 1 4 . 1 1 4 4 LYS CA C 13 56.189 0.438 . 1 . . . . . 4 LYS CA . 27238 1 5 . 1 1 4 4 LYS CB C 13 33.816 0.492 . 1 . . . . . 4 LYS CB . 27238 1 6 . 1 1 4 4 LYS N N 15 122.482 0.156 . 1 . . . . . 4 LYS N . 27238 1 7 . 1 1 5 5 PHE H H 1 8.497 0.007 . 1 . . . . . 5 PHE H . 27238 1 8 . 1 1 5 5 PHE CA C 13 57.887 0.438 . 1 . . . . . 5 PHE CA . 27238 1 9 . 1 1 5 5 PHE CB C 13 40.662 0.492 . 1 . . . . . 5 PHE CB . 27238 1 10 . 1 1 5 5 PHE N N 15 124.627 0.156 . 1 . . . . . 5 PHE N . 27238 1 11 . 1 1 6 6 GLU H H 1 8.08 0.007 . 1 . . . . . 6 GLU H . 27238 1 12 . 1 1 6 6 GLU CA C 13 55.406 0.438 . 1 . . . . . 6 GLU CA . 27238 1 13 . 1 1 6 6 GLU CB C 13 33.84 0.492 . 1 . . . . . 6 GLU CB . 27238 1 14 . 1 1 6 6 GLU N N 15 126.853 0.156 . 1 . . . . . 6 GLU N . 27238 1 15 . 1 1 7 7 VAL H H 1 8.932 0.007 . 1 . . . . . 7 VAL H . 27238 1 16 . 1 1 7 7 VAL CA C 13 61.842 0.438 . 1 . . . . . 7 VAL CA . 27238 1 17 . 1 1 7 7 VAL CB C 13 34.799 0.492 . 1 . . . . . 7 VAL CB . 27238 1 18 . 1 1 7 7 VAL N N 15 125.088 0.156 . 1 . . . . . 7 VAL N . 27238 1 19 . 1 1 8 8 LYS H H 1 8.479 0.007 . 1 . . . . . 8 LYS H . 27238 1 20 . 1 1 8 8 LYS CA C 13 55.779 0.438 . 1 . . . . . 8 LYS CA . 27238 1 21 . 1 1 8 8 LYS CB C 13 33.864 0.492 . 1 . . . . . 8 LYS CB . 27238 1 22 . 1 1 8 8 LYS N N 15 122.471 0.156 . 1 . . . . . 8 LYS N . 27238 1 23 . 1 1 9 9 ASP H H 1 8.201 0.007 . 1 . . . . . 9 ASP H . 27238 1 24 . 1 1 9 9 ASP CA C 13 53.456 0.438 . 1 . . . . . 9 ASP CA . 27238 1 25 . 1 1 9 9 ASP CB C 13 39.725 0.492 . 1 . . . . . 9 ASP CB . 27238 1 26 . 1 1 9 9 ASP N N 15 119.857 0.156 . 1 . . . . . 9 ASP N . 27238 1 27 . 1 1 10 10 LEU H H 1 8.238 0.007 . 1 . . . . . 10 LEU H . 27238 1 28 . 1 1 10 10 LEU CA C 13 56.838 0.438 . 1 . . . . . 10 LEU CA . 27238 1 29 . 1 1 10 10 LEU CB C 13 43.89 0.492 . 1 . . . . . 10 LEU CB . 27238 1 30 . 1 1 10 10 LEU N N 15 119.949 0.156 . 1 . . . . . 10 LEU N . 27238 1 31 . 1 1 11 11 ASN CA C 13 53.442 0.438 . 1 . . . . . 11 ASN CA . 27238 1 32 . 1 1 11 11 ASN CB C 13 37.827 0.492 . 1 . . . . . 11 ASN CB . 27238 1 33 . 1 1 12 12 MET H H 1 8.003 0.007 . 1 . . . . . 12 MET H . 27238 1 34 . 1 1 12 12 MET CA C 13 56.358 0.438 . 1 . . . . . 12 MET CA . 27238 1 35 . 1 1 12 12 MET CB C 13 34.363 0.492 . 1 . . . . . 12 MET CB . 27238 1 36 . 1 1 12 12 MET N N 15 118.4 0.156 . 1 . . . . . 12 MET N . 27238 1 37 . 1 1 13 13 LYS H H 1 7.995 0.007 . 1 . . . . . 13 LYS H . 27238 1 38 . 1 1 13 13 LYS CA C 13 54.227 0.438 . 1 . . . . . 13 LYS CA . 27238 1 39 . 1 1 13 13 LYS CB C 13 33.514 0.492 . 1 . . . . . 13 LYS CB . 27238 1 40 . 1 1 13 13 LYS N N 15 129.325 0.156 . 1 . . . . . 13 LYS N . 27238 1 41 . 1 1 14 14 PRO CA C 13 63.779 0.438 . 1 . . . . . 14 PRO CA . 27238 1 42 . 1 1 14 14 PRO CB C 13 31.59 0.492 . 1 . . . . . 14 PRO CB . 27238 1 43 . 1 1 15 15 GLY H H 1 9.365 0.007 . 1 . . . . . 15 GLY H . 27238 1 44 . 1 1 15 15 GLY CA C 13 44.493 0.438 . 1 . . . . . 15 GLY CA . 27238 1 45 . 1 1 15 15 GLY N N 15 112.604 0.156 . 1 . . . . . 15 GLY N . 27238 1 46 . 1 1 16 16 MET H H 1 7.935 0.007 . 1 . . . . . 16 MET H . 27238 1 47 . 1 1 16 16 MET CA C 13 56.179 0.438 . 1 . . . . . 16 MET CA . 27238 1 48 . 1 1 16 16 MET CB C 13 35.506 0.492 . 1 . . . . . 16 MET CB . 27238 1 49 . 1 1 16 16 MET N N 15 119.333 0.156 . 1 . . . . . 16 MET N . 27238 1 50 . 1 1 17 17 SER H H 1 9.263 0.007 . 1 . . . . . 17 SER H . 27238 1 51 . 1 1 17 17 SER CA C 13 57.594 0.438 . 1 . . . . . 17 SER CA . 27238 1 52 . 1 1 17 17 SER CB C 13 66.306 0.492 . 1 . . . . . 17 SER CB . 27238 1 53 . 1 1 17 17 SER N N 15 114.072 0.156 . 1 . . . . . 17 SER N . 27238 1 54 . 1 1 18 18 LEU H H 1 9.346 0.007 . 1 . . . . . 18 LEU H . 27238 1 55 . 1 1 18 18 LEU CA C 13 53.177 0.438 . 1 . . . . . 18 LEU CA . 27238 1 56 . 1 1 18 18 LEU CB C 13 44.656 0.492 . 1 . . . . . 18 LEU CB . 27238 1 57 . 1 1 18 18 LEU N N 15 125.766 0.156 . 1 . . . . . 18 LEU N . 27238 1 58 . 1 1 19 19 LYS H H 1 9.209 0.007 . 1 . . . . . 19 LYS H . 27238 1 59 . 1 1 19 19 LYS CA C 13 55.538 0.438 . 1 . . . . . 19 LYS CA . 27238 1 60 . 1 1 19 19 LYS CB C 13 33.557 0.492 . 1 . . . . . 19 LYS CB . 27238 1 61 . 1 1 19 19 LYS N N 15 126.494 0.156 . 1 . . . . . 19 LYS N . 27238 1 62 . 1 1 20 20 ILE H H 1 8.938 0.007 . 1 . . . . . 20 ILE H . 27238 1 63 . 1 1 20 20 ILE CA C 13 60.17 0.438 . 1 . . . . . 20 ILE CA . 27238 1 64 . 1 1 20 20 ILE CB C 13 42.208 0.492 . 1 . . . . . 20 ILE CB . 27238 1 65 . 1 1 20 20 ILE N N 15 124.57 0.156 . 1 . . . . . 20 ILE N . 27238 1 66 . 1 1 21 21 LYS H H 1 8.733 0.007 . 1 . . . . . 21 LYS H . 27238 1 67 . 1 1 21 21 LYS CA C 13 54.89 0.438 . 1 . . . . . 21 LYS CA . 27238 1 68 . 1 1 21 21 LYS CB C 13 35.743 0.492 . 1 . . . . . 21 LYS CB . 27238 1 69 . 1 1 21 21 LYS N N 15 126.755 0.156 . 1 . . . . . 21 LYS N . 27238 1 70 . 1 1 22 22 GLY H H 1 8.544 0.007 . 1 . . . . . 22 GLY H . 27238 1 71 . 1 1 22 22 GLY CA C 13 46.368 0.438 . 1 . . . . . 22 GLY CA . 27238 1 72 . 1 1 22 22 GLY N N 15 111.137 0.156 . 1 . . . . . 22 GLY N . 27238 1 73 . 1 1 23 23 LYS H H 1 8.57 0.007 . 1 . . . . . 23 LYS H . 27238 1 74 . 1 1 23 23 LYS CA C 13 54.83 0.438 . 1 . . . . . 23 LYS CA . 27238 1 75 . 1 1 23 23 LYS CB C 13 35.736 0.492 . 1 . . . . . 23 LYS CB . 27238 1 76 . 1 1 23 23 LYS N N 15 121.671 0.156 . 1 . . . . . 23 LYS N . 27238 1 77 . 1 1 24 24 ILE H H 1 8.714 0.007 . 1 . . . . . 24 ILE H . 27238 1 78 . 1 1 24 24 ILE CA C 13 61.888 0.438 . 1 . . . . . 24 ILE CA . 27238 1 79 . 1 1 24 24 ILE CB C 13 38.209 0.492 . 1 . . . . . 24 ILE CB . 27238 1 80 . 1 1 24 24 ILE N N 15 128.872 0.156 . 1 . . . . . 24 ILE N . 27238 1 81 . 1 1 25 25 HIS H H 1 8.166 0.007 . 1 . . . . . 25 HIS H . 27238 1 82 . 1 1 25 25 HIS CA C 13 57.092 0.438 . 1 . . . . . 25 HIS CA . 27238 1 83 . 1 1 25 25 HIS CB C 13 31.868 0.492 . 1 . . . . . 25 HIS CB . 27238 1 84 . 1 1 25 25 HIS N N 15 127.771 0.156 . 1 . . . . . 25 HIS N . 27238 1 85 . 1 1 26 26 ASN H H 1 8.624 0.007 . 1 . . . . . 26 ASN H . 27238 1 86 . 1 1 26 26 ASN CA C 13 55.68 0.438 . 1 . . . . . 26 ASN CA . 27238 1 87 . 1 1 26 26 ASN CB C 13 38.741 0.492 . 1 . . . . . 26 ASN CB . 27238 1 88 . 1 1 26 26 ASN N N 15 117.296 0.156 . 1 . . . . . 26 ASN N . 27238 1 89 . 1 1 27 27 ASP H H 1 8.708 0.007 . 1 . . . . . 27 ASP H . 27238 1 90 . 1 1 27 27 ASP CA C 13 53.55 0.438 . 1 . . . . . 27 ASP CA . 27238 1 91 . 1 1 27 27 ASP CB C 13 39.941 0.492 . 1 . . . . . 27 ASP CB . 27238 1 92 . 1 1 27 27 ASP N N 15 115.493 0.156 . 1 . . . . . 27 ASP N . 27238 1 93 . 1 1 28 28 VAL H H 1 6.842 0.007 . 1 . . . . . 28 VAL H . 27238 1 94 . 1 1 28 28 VAL CA C 13 59.995 0.438 . 1 . . . . . 28 VAL CA . 27238 1 95 . 1 1 28 28 VAL CB C 13 34.889 0.492 . 1 . . . . . 28 VAL CB . 27238 1 96 . 1 1 28 28 VAL N N 15 110.065 0.156 . 1 . . . . . 28 VAL N . 27238 1 97 . 1 1 29 29 ASP H H 1 8.345 0.007 . 1 . . . . . 29 ASP H . 27238 1 98 . 1 1 29 29 ASP CA C 13 53.488 0.438 . 1 . . . . . 29 ASP CA . 27238 1 99 . 1 1 29 29 ASP CB C 13 41.299 0.492 . 1 . . . . . 29 ASP CB . 27238 1 100 . 1 1 29 29 ASP N N 15 118.134 0.156 . 1 . . . . . 29 ASP N . 27238 1 101 . 1 1 30 30 ARG H H 1 7.495 0.007 . 1 . . . . . 30 ARG H . 27238 1 102 . 1 1 30 30 ARG CA C 13 54.552 0.438 . 1 . . . . . 30 ARG CA . 27238 1 103 . 1 1 30 30 ARG CB C 13 32.986 0.492 . 1 . . . . . 30 ARG CB . 27238 1 104 . 1 1 30 30 ARG N N 15 114.924 0.156 . 1 . . . . . 30 ARG N . 27238 1 105 . 1 1 31 31 PHE H H 1 7.733 0.007 . 1 . . . . . 31 PHE H . 27238 1 106 . 1 1 31 31 PHE CA C 13 56.269 0.438 . 1 . . . . . 31 PHE CA . 27238 1 107 . 1 1 31 31 PHE CB C 13 40.242 0.492 . 1 . . . . . 31 PHE CB . 27238 1 108 . 1 1 31 31 PHE N N 15 114.056 0.156 . 1 . . . . . 31 PHE N . 27238 1 109 . 1 1 32 32 LEU H H 1 9.033 0.007 . 1 . . . . . 32 LEU H . 27238 1 110 . 1 1 32 32 LEU CA C 13 54.474 0.438 . 1 . . . . . 32 LEU CA . 27238 1 111 . 1 1 32 32 LEU CB C 13 45.962 0.492 . 1 . . . . . 32 LEU CB . 27238 1 112 . 1 1 32 32 LEU N N 15 119.667 0.156 . 1 . . . . . 32 LEU N . 27238 1 113 . 1 1 33 33 ILE H H 1 8.762 0.007 . 1 . . . . . 33 ILE H . 27238 1 114 . 1 1 33 33 ILE CA C 13 62.082 0.438 . 1 . . . . . 33 ILE CA . 27238 1 115 . 1 1 33 33 ILE CB C 13 42.108 0.492 . 1 . . . . . 33 ILE CB . 27238 1 116 . 1 1 33 33 ILE N N 15 120.472 0.156 . 1 . . . . . 33 ILE N . 27238 1 117 . 1 1 34 34 ASN H H 1 9.311 0.007 . 1 . . . . . 34 ASN H . 27238 1 118 . 1 1 34 34 ASN CA C 13 50.977 0.438 . 1 . . . . . 34 ASN CA . 27238 1 119 . 1 1 34 34 ASN CB C 13 41.546 0.492 . 1 . . . . . 34 ASN CB . 27238 1 120 . 1 1 34 34 ASN N N 15 125.599 0.156 . 1 . . . . . 34 ASN N . 27238 1 121 . 1 1 35 35 LEU H H 1 9.252 0.007 . 1 . . . . . 35 LEU H . 27238 1 122 . 1 1 35 35 LEU CA C 13 52.595 0.438 . 1 . . . . . 35 LEU CA . 27238 1 123 . 1 1 35 35 LEU CB C 13 47.198 0.492 . 1 . . . . . 35 LEU CB . 27238 1 124 . 1 1 35 35 LEU N N 15 122.167 0.156 . 1 . . . . . 35 LEU N . 27238 1 125 . 1 1 36 36 GLY H H 1 9.7 0.007 . 1 . . . . . 36 GLY H . 27238 1 126 . 1 1 36 36 GLY CA C 13 48.698 0.438 . 1 . . . . . 36 GLY CA . 27238 1 127 . 1 1 36 36 GLY N N 15 109.686 0.156 . 1 . . . . . 36 GLY N . 27238 1 128 . 1 1 37 37 GLN H H 1 8.885 0.007 . 1 . . . . . 37 GLN H . 27238 1 129 . 1 1 37 37 GLN CA C 13 55.474 0.438 . 1 . . . . . 37 GLN CA . 27238 1 130 . 1 1 37 37 GLN CB C 13 29.919 0.492 . 1 . . . . . 37 GLN CB . 27238 1 131 . 1 1 37 37 GLN N N 15 123.268 0.156 . 1 . . . . . 37 GLN N . 27238 1 132 . 1 1 38 38 GLY H H 1 7.753 0.007 . 1 . . . . . 38 GLY H . 27238 1 133 . 1 1 38 38 GLY CA C 13 43.95 0.438 . 1 . . . . . 38 GLY CA . 27238 1 134 . 1 1 38 38 GLY N N 15 105.602 0.156 . 1 . . . . . 38 GLY N . 27238 1 135 . 1 1 39 39 LYS H H 1 7.976 0.007 . 1 . . . . . 39 LYS H . 27238 1 136 . 1 1 39 39 LYS CA C 13 59.826 0.438 . 1 . . . . . 39 LYS CA . 27238 1 137 . 1 1 39 39 LYS CB C 13 32.364 0.492 . 1 . . . . . 39 LYS CB . 27238 1 138 . 1 1 39 39 LYS N N 15 117.553 0.156 . 1 . . . . . 39 LYS N . 27238 1 139 . 1 1 40 40 GLU H H 1 8.182 0.007 . 1 . . . . . 40 GLU H . 27238 1 140 . 1 1 40 40 GLU CA C 13 56.403 0.438 . 1 . . . . . 40 GLU CA . 27238 1 141 . 1 1 40 40 GLU CB C 13 29.774 0.492 . 1 . . . . . 40 GLU CB . 27238 1 142 . 1 1 40 40 GLU N N 15 112.567 0.156 . 1 . . . . . 40 GLU N . 27238 1 143 . 1 1 41 41 THR H H 1 7.1 0.007 . 1 . . . . . 41 THR H . 27238 1 144 . 1 1 41 41 THR CA C 13 61.062 0.438 . 1 . . . . . 41 THR CA . 27238 1 145 . 1 1 41 41 THR CB C 13 70.898 0.492 . 1 . . . . . 41 THR CB . 27238 1 146 . 1 1 41 41 THR N N 15 119.046 0.156 . 1 . . . . . 41 THR N . 27238 1 147 . 1 1 42 42 LEU H H 1 8.935 0.007 . 1 . . . . . 42 LEU H . 27238 1 148 . 1 1 42 42 LEU CA C 13 53.601 0.438 . 1 . . . . . 42 LEU CA . 27238 1 149 . 1 1 42 42 LEU CB C 13 42.634 0.492 . 1 . . . . . 42 LEU CB . 27238 1 150 . 1 1 42 42 LEU N N 15 127.613 0.156 . 1 . . . . . 42 LEU N . 27238 1 151 . 1 1 43 43 ASN H H 1 8.321 0.007 . 1 . . . . . 43 ASN H . 27238 1 152 . 1 1 43 43 ASN CA C 13 56.275 0.438 . 1 . . . . . 43 ASN CA . 27238 1 153 . 1 1 43 43 ASN CB C 13 41.249 0.492 . 1 . . . . . 43 ASN CB . 27238 1 154 . 1 1 43 43 ASN N N 15 122.732 0.156 . 1 . . . . . 43 ASN N . 27238 1 155 . 1 1 44 44 LEU H H 1 8.433 0.007 . 1 . . . . . 44 LEU H . 27238 1 156 . 1 1 44 44 LEU CA C 13 56.088 0.438 . 1 . . . . . 44 LEU CA . 27238 1 157 . 1 1 44 44 LEU CB C 13 43.434 0.492 . 1 . . . . . 44 LEU CB . 27238 1 158 . 1 1 44 44 LEU N N 15 115.285 0.156 . 1 . . . . . 44 LEU N . 27238 1 159 . 1 1 45 45 HIS H H 1 8.446 0.007 . 1 . . . . . 45 HIS H . 27238 1 160 . 1 1 45 45 HIS CA C 13 55.221 0.438 . 1 . . . . . 45 HIS CA . 27238 1 161 . 1 1 45 45 HIS CB C 13 30.055 0.492 . 1 . . . . . 45 HIS CB . 27238 1 162 . 1 1 45 45 HIS N N 15 127.722 0.156 . 1 . . . . . 45 HIS N . 27238 1 163 . 1 1 46 46 PHE H H 1 8.682 0.007 . 1 . . . . . 46 PHE H . 27238 1 164 . 1 1 46 46 PHE CA C 13 56.461 0.438 . 1 . . . . . 46 PHE CA . 27238 1 165 . 1 1 46 46 PHE CB C 13 40.42 0.492 . 1 . . . . . 46 PHE CB . 27238 1 166 . 1 1 46 46 PHE N N 15 127.34 0.156 . 1 . . . . . 46 PHE N . 27238 1 167 . 1 1 47 47 ASN H H 1 8.446 0.007 . 1 . . . . . 47 ASN H . 27238 1 168 . 1 1 47 47 ASN CA C 13 49.781 0.438 . 1 . . . . . 47 ASN CA . 27238 1 169 . 1 1 47 47 ASN CB C 13 41.781 0.492 . 1 . . . . . 47 ASN CB . 27238 1 170 . 1 1 47 47 ASN N N 15 123.642 0.156 . 1 . . . . . 47 ASN N . 27238 1 171 . 1 1 48 48 PRO CA C 13 63.226 0.438 . 1 . . . . . 48 PRO CA . 27238 1 172 . 1 1 48 48 PRO CB C 13 31.781 0.492 . 1 . . . . . 48 PRO CB . 27238 1 173 . 1 1 49 49 ARG H H 1 8.646 0.007 . 1 . . . . . 49 ARG H . 27238 1 174 . 1 1 49 49 ARG CA C 13 54.883 0.438 . 1 . . . . . 49 ARG CA . 27238 1 175 . 1 1 49 49 ARG CB C 13 31.533 0.492 . 1 . . . . . 49 ARG CB . 27238 1 176 . 1 1 49 49 ARG N N 15 122.948 0.156 . 1 . . . . . 49 ARG N . 27238 1 177 . 1 1 50 50 PHE H H 1 8.603 0.007 . 1 . . . . . 50 PHE H . 27238 1 178 . 1 1 50 50 PHE CA C 13 58.847 0.438 . 1 . . . . . 50 PHE CA . 27238 1 179 . 1 1 50 50 PHE CB C 13 37.372 0.492 . 1 . . . . . 50 PHE CB . 27238 1 180 . 1 1 50 50 PHE N N 15 124.117 0.156 . 1 . . . . . 50 PHE N . 27238 1 181 . 1 1 51 51 ASP H H 1 9.218 0.007 . 1 . . . . . 51 ASP H . 27238 1 182 . 1 1 51 51 ASP CA C 13 56.112 0.438 . 1 . . . . . 51 ASP CA . 27238 1 183 . 1 1 51 51 ASP CB C 13 38.838 0.492 . 1 . . . . . 51 ASP CB . 27238 1 184 . 1 1 51 51 ASP N N 15 117.465 0.156 . 1 . . . . . 51 ASP N . 27238 1 185 . 1 1 52 52 GLU H H 1 6.95 0.007 . 1 . . . . . 52 GLU H . 27238 1 186 . 1 1 52 52 GLU CA C 13 55.822 0.438 . 1 . . . . . 52 GLU CA . 27238 1 187 . 1 1 52 52 GLU CB C 13 31.489 0.492 . 1 . . . . . 52 GLU CB . 27238 1 188 . 1 1 52 52 GLU N N 15 116.579 0.156 . 1 . . . . . 52 GLU N . 27238 1 189 . 1 1 53 53 SER H H 1 7.631 0.007 . 1 . . . . . 53 SER H . 27238 1 190 . 1 1 53 53 SER CA C 13 58.822 0.438 . 1 . . . . . 53 SER CA . 27238 1 191 . 1 1 53 53 SER CB C 13 61.561 0.492 . 1 . . . . . 53 SER CB . 27238 1 192 . 1 1 53 53 SER N N 15 114.163 0.156 . 1 . . . . . 53 SER N . 27238 1 193 . 1 1 54 54 THR H H 1 7.603 0.007 . 1 . . . . . 54 THR H . 27238 1 194 . 1 1 54 54 THR CA C 13 61.002 0.438 . 1 . . . . . 54 THR CA . 27238 1 195 . 1 1 54 54 THR CB C 13 70.39 0.492 . 1 . . . . . 54 THR CB . 27238 1 196 . 1 1 54 54 THR N N 15 111.718 0.156 . 1 . . . . . 54 THR N . 27238 1 197 . 1 1 55 55 ILE H H 1 8.492 0.007 . 1 . . . . . 55 ILE H . 27238 1 198 . 1 1 55 55 ILE CA C 13 61.285 0.438 . 1 . . . . . 55 ILE CA . 27238 1 199 . 1 1 55 55 ILE CB C 13 39.696 0.492 . 1 . . . . . 55 ILE CB . 27238 1 200 . 1 1 55 55 ILE N N 15 123.912 0.156 . 1 . . . . . 55 ILE N . 27238 1 201 . 1 1 56 56 VAL H H 1 7.008 0.007 . 1 . . . . . 56 VAL H . 27238 1 202 . 1 1 56 56 VAL CA C 13 61.553 0.438 . 1 . . . . . 56 VAL CA . 27238 1 203 . 1 1 56 56 VAL CB C 13 33.149 0.492 . 1 . . . . . 56 VAL CB . 27238 1 204 . 1 1 56 56 VAL N N 15 127 0.156 . 1 . . . . . 56 VAL N . 27238 1 205 . 1 1 57 57 CYS H H 1 8.929 0.007 . 1 . . . . . 57 CYS H . 27238 1 206 . 1 1 57 57 CYS CA C 13 52.639 0.438 . 1 . . . . . 57 CYS CA . 27238 1 207 . 1 1 57 57 CYS CB C 13 38.144 0.492 . 1 . . . . . 57 CYS CB . 27238 1 208 . 1 1 57 57 CYS N N 15 122.159 0.156 . 1 . . . . . 57 CYS N . 27238 1 209 . 1 1 58 58 ASN H H 1 8.757 0.007 . 1 . . . . . 58 ASN H . 27238 1 210 . 1 1 58 58 ASN CA C 13 51.374 0.438 . 1 . . . . . 58 ASN CA . 27238 1 211 . 1 1 58 58 ASN CB C 13 43.146 0.492 . 1 . . . . . 58 ASN CB . 27238 1 212 . 1 1 58 58 ASN N N 15 119.67 0.156 . 1 . . . . . 58 ASN N . 27238 1 213 . 1 1 59 59 THR H H 1 9.724 0.007 . 1 . . . . . 59 THR H . 27238 1 214 . 1 1 59 59 THR CA C 13 59.95 0.438 . 1 . . . . . 59 THR CA . 27238 1 215 . 1 1 59 59 THR CB C 13 73.223 0.492 . 1 . . . . . 59 THR CB . 27238 1 216 . 1 1 59 59 THR N N 15 109.037 0.156 . 1 . . . . . 59 THR N . 27238 1 217 . 1 1 60 60 SER H H 1 8.333 0.007 . 1 . . . . . 60 SER H . 27238 1 218 . 1 1 60 60 SER CA C 13 56.628 0.438 . 1 . . . . . 60 SER CA . 27238 1 219 . 1 1 60 60 SER CB C 13 65.402 0.492 . 1 . . . . . 60 SER CB . 27238 1 220 . 1 1 60 60 SER N N 15 112.628 0.156 . 1 . . . . . 60 SER N . 27238 1 221 . 1 1 61 61 GLU H H 1 8.164 0.007 . 1 . . . . . 61 GLU H . 27238 1 222 . 1 1 61 61 GLU CA C 13 55.606 0.438 . 1 . . . . . 61 GLU CA . 27238 1 223 . 1 1 61 61 GLU CB C 13 32.212 0.492 . 1 . . . . . 61 GLU CB . 27238 1 224 . 1 1 61 61 GLU N N 15 122.782 0.156 . 1 . . . . . 61 GLU N . 27238 1 225 . 1 1 62 62 GLY H H 1 8.716 0.007 . 1 . . . . . 62 GLY H . 27238 1 226 . 1 1 62 62 GLY CA C 13 47.274 0.438 . 1 . . . . . 62 GLY CA . 27238 1 227 . 1 1 62 62 GLY N N 15 117.226 0.156 . 1 . . . . . 62 GLY N . 27238 1 228 . 1 1 63 63 GLY H H 1 8.485 0.007 . 1 . . . . . 63 GLY H . 27238 1 229 . 1 1 63 63 GLY CA C 13 44.521 0.438 . 1 . . . . . 63 GLY CA . 27238 1 230 . 1 1 63 63 GLY N N 15 105.148 0.156 . 1 . . . . . 63 GLY N . 27238 1 231 . 1 1 64 64 ARG H H 1 7.412 0.007 . 1 . . . . . 64 ARG H . 27238 1 232 . 1 1 64 64 ARG CA C 13 54.718 0.438 . 1 . . . . . 64 ARG CA . 27238 1 233 . 1 1 64 64 ARG CB C 13 30.883 0.492 . 1 . . . . . 64 ARG CB . 27238 1 234 . 1 1 64 64 ARG N N 15 119.826 0.156 . 1 . . . . . 64 ARG N . 27238 1 235 . 1 1 65 65 TRP H H 1 8.679 0.007 . 1 . . . . . 65 TRP H . 27238 1 236 . 1 1 65 65 TRP HE1 H 1 9.928 0.007 . 1 . . . . . 65 TRP HE1 . 27238 1 237 . 1 1 65 65 TRP CA C 13 57.633 0.438 . 1 . . . . . 65 TRP CA . 27238 1 238 . 1 1 65 65 TRP CB C 13 30.788 0.492 . 1 . . . . . 65 TRP CB . 27238 1 239 . 1 1 65 65 TRP N N 15 128.255 0.156 . 1 . . . . . 65 TRP N . 27238 1 240 . 1 1 65 65 TRP NE1 N 15 128.806 0.156 . 1 . . . . . 65 TRP NE1 . 27238 1 241 . 1 1 66 66 GLY H H 1 8.361 0.007 . 1 . . . . . 66 GLY H . 27238 1 242 . 1 1 66 66 GLY CA C 13 44.545 0.438 . 1 . . . . . 66 GLY CA . 27238 1 243 . 1 1 66 66 GLY N N 15 109.68 0.156 . 1 . . . . . 66 GLY N . 27238 1 244 . 1 1 67 67 GLN H H 1 8.458 0.007 . 1 . . . . . 67 GLN H . 27238 1 245 . 1 1 67 67 GLN CA C 13 55.508 0.438 . 1 . . . . . 67 GLN CA . 27238 1 246 . 1 1 67 67 GLN CB C 13 28.975 0.492 . 1 . . . . . 67 GLN CB . 27238 1 247 . 1 1 67 67 GLN N N 15 121.211 0.156 . 1 . . . . . 67 GLN N . 27238 1 248 . 1 1 68 68 GLU H H 1 8.985 0.007 . 1 . . . . . 68 GLU H . 27238 1 249 . 1 1 68 68 GLU CA C 13 57.642 0.438 . 1 . . . . . 68 GLU CA . 27238 1 250 . 1 1 68 68 GLU CB C 13 30.773 0.492 . 1 . . . . . 68 GLU CB . 27238 1 251 . 1 1 68 68 GLU N N 15 128.067 0.156 . 1 . . . . . 68 GLU N . 27238 1 252 . 1 1 69 69 GLN H H 1 9.316 0.007 . 1 . . . . . 69 GLN H . 27238 1 253 . 1 1 69 69 GLN CA C 13 55.351 0.438 . 1 . . . . . 69 GLN CA . 27238 1 254 . 1 1 69 69 GLN CB C 13 32.878 0.492 . 1 . . . . . 69 GLN CB . 27238 1 255 . 1 1 69 69 GLN N N 15 125.062 0.156 . 1 . . . . . 69 GLN N . 27238 1 256 . 1 1 70 70 ARG H H 1 8.864 0.007 . 1 . . . . . 70 ARG H . 27238 1 257 . 1 1 70 70 ARG CA C 13 55.34 0.438 . 1 . . . . . 70 ARG CA . 27238 1 258 . 1 1 70 70 ARG CB C 13 32.333 0.492 . 1 . . . . . 70 ARG CB . 27238 1 259 . 1 1 70 70 ARG N N 15 124.721 0.156 . 1 . . . . . 70 ARG N . 27238 1 260 . 1 1 71 71 GLU H H 1 8.943 0.007 . 1 . . . . . 71 GLU H . 27238 1 261 . 1 1 71 71 GLU CA C 13 54.332 0.438 . 1 . . . . . 71 GLU CA . 27238 1 262 . 1 1 71 71 GLU CB C 13 31.353 0.492 . 1 . . . . . 71 GLU CB . 27238 1 263 . 1 1 71 71 GLU N N 15 124.061 0.156 . 1 . . . . . 71 GLU N . 27238 1 264 . 1 1 72 72 ASN H H 1 9.044 0.007 . 1 . . . . . 72 ASN H . 27238 1 265 . 1 1 72 72 ASN CA C 13 52.756 0.438 . 1 . . . . . 72 ASN CA . 27238 1 266 . 1 1 72 72 ASN CB C 13 36.927 0.492 . 1 . . . . . 72 ASN CB . 27238 1 267 . 1 1 72 72 ASN N N 15 126.697 0.156 . 1 . . . . . 72 ASN N . 27238 1 268 . 1 1 73 73 HIS H H 1 7.827 0.007 . 1 . . . . . 73 HIS H . 27238 1 269 . 1 1 73 73 HIS CA C 13 55.779 0.438 . 1 . . . . . 73 HIS CA . 27238 1 270 . 1 1 73 73 HIS CB C 13 29.568 0.492 . 1 . . . . . 73 HIS CB . 27238 1 271 . 1 1 73 73 HIS N N 15 122.417 0.156 . 1 . . . . . 73 HIS N . 27238 1 272 . 1 1 74 74 MET H H 1 8.222 0.007 . 1 . . . . . 74 MET H . 27238 1 273 . 1 1 74 74 MET CA C 13 54.451 0.438 . 1 . . . . . 74 MET CA . 27238 1 274 . 1 1 74 74 MET CB C 13 32.049 0.492 . 1 . . . . . 74 MET CB . 27238 1 275 . 1 1 74 74 MET N N 15 121.801 0.156 . 1 . . . . . 74 MET N . 27238 1 276 . 1 1 75 75 CYS H H 1 6.088 0.007 . 1 . . . . . 75 CYS H . 27238 1 277 . 1 1 75 75 CYS CA C 13 55.252 0.438 . 1 . . . . . 75 CYS CA . 27238 1 278 . 1 1 75 75 CYS CB C 13 35.752 0.492 . 1 . . . . . 75 CYS CB . 27238 1 279 . 1 1 75 75 CYS N N 15 119.524 0.156 . 1 . . . . . 75 CYS N . 27238 1 280 . 1 1 76 76 PHE H H 1 7.125 0.007 . 1 . . . . . 76 PHE H . 27238 1 281 . 1 1 76 76 PHE CA C 13 55.671 0.438 . 1 . . . . . 76 PHE CA . 27238 1 282 . 1 1 76 76 PHE CB C 13 42.02 0.492 . 1 . . . . . 76 PHE CB . 27238 1 283 . 1 1 76 76 PHE N N 15 116.424 0.156 . 1 . . . . . 76 PHE N . 27238 1 284 . 1 1 77 77 SER H H 1 7.772 0.007 . 1 . . . . . 77 SER H . 27238 1 285 . 1 1 77 77 SER CA C 13 56.126 0.438 . 1 . . . . . 77 SER CA . 27238 1 286 . 1 1 77 77 SER CB C 13 63.88 0.492 . 1 . . . . . 77 SER CB . 27238 1 287 . 1 1 77 77 SER N N 15 113.451 0.156 . 1 . . . . . 77 SER N . 27238 1 288 . 1 1 78 78 PRO CA C 13 64.537 0.438 . 1 . . . . . 78 PRO CA . 27238 1 289 . 1 1 78 78 PRO CB C 13 31.471 0.492 . 1 . . . . . 78 PRO CB . 27238 1 290 . 1 1 79 79 GLY H H 1 7.054 0.007 . 1 . . . . . 79 GLY H . 27238 1 291 . 1 1 79 79 GLY CA C 13 45.901 0.438 . 1 . . . . . 79 GLY CA . 27238 1 292 . 1 1 79 79 GLY N N 15 112.269 0.156 . 1 . . . . . 79 GLY N . 27238 1 293 . 1 1 80 80 SER H H 1 7.622 0.007 . 1 . . . . . 80 SER H . 27238 1 294 . 1 1 80 80 SER CA C 13 59.003 0.438 . 1 . . . . . 80 SER CA . 27238 1 295 . 1 1 80 80 SER CB C 13 64.995 0.492 . 1 . . . . . 80 SER CB . 27238 1 296 . 1 1 80 80 SER N N 15 114.532 0.156 . 1 . . . . . 80 SER N . 27238 1 297 . 1 1 81 81 GLU H H 1 8.688 0.007 . 1 . . . . . 81 GLU H . 27238 1 298 . 1 1 81 81 GLU CA C 13 56.674 0.438 . 1 . . . . . 81 GLU CA . 27238 1 299 . 1 1 81 81 GLU CB C 13 30.754 0.492 . 1 . . . . . 81 GLU CB . 27238 1 300 . 1 1 81 81 GLU N N 15 122.387 0.156 . 1 . . . . . 81 GLU N . 27238 1 301 . 1 1 82 82 VAL H H 1 9.036 0.007 . 1 . . . . . 82 VAL H . 27238 1 302 . 1 1 82 82 VAL CA C 13 60.227 0.438 . 1 . . . . . 82 VAL CA . 27238 1 303 . 1 1 82 82 VAL CB C 13 36.134 0.492 . 1 . . . . . 82 VAL CB . 27238 1 304 . 1 1 82 82 VAL N N 15 118.43 0.156 . 1 . . . . . 82 VAL N . 27238 1 305 . 1 1 83 83 LYS H H 1 6.702 0.007 . 1 . . . . . 83 LYS H . 27238 1 306 . 1 1 83 83 LYS CA C 13 55.63 0.438 . 1 . . . . . 83 LYS CA . 27238 1 307 . 1 1 83 83 LYS CB C 13 34.474 0.492 . 1 . . . . . 83 LYS CB . 27238 1 308 . 1 1 83 83 LYS N N 15 123.084 0.156 . 1 . . . . . 83 LYS N . 27238 1 309 . 1 1 84 84 ILE H H 1 8.646 0.007 . 1 . . . . . 84 ILE H . 27238 1 310 . 1 1 84 84 ILE CA C 13 59.599 0.438 . 1 . . . . . 84 ILE CA . 27238 1 311 . 1 1 84 84 ILE CB C 13 43.326 0.492 . 1 . . . . . 84 ILE CB . 27238 1 312 . 1 1 84 84 ILE N N 15 123.031 0.156 . 1 . . . . . 84 ILE N . 27238 1 313 . 1 1 85 85 THR H H 1 7.862 0.007 . 1 . . . . . 85 THR H . 27238 1 314 . 1 1 85 85 THR CA C 13 61.201 0.438 . 1 . . . . . 85 THR CA . 27238 1 315 . 1 1 85 85 THR CB C 13 71.085 0.492 . 1 . . . . . 85 THR CB . 27238 1 316 . 1 1 85 85 THR N N 15 122.088 0.156 . 1 . . . . . 85 THR N . 27238 1 317 . 1 1 86 86 ILE H H 1 9.414 0.007 . 1 . . . . . 86 ILE H . 27238 1 318 . 1 1 86 86 ILE CA C 13 60.994 0.438 . 1 . . . . . 86 ILE CA . 27238 1 319 . 1 1 86 86 ILE CB C 13 40.974 0.492 . 1 . . . . . 86 ILE CB . 27238 1 320 . 1 1 86 86 ILE N N 15 126.564 0.156 . 1 . . . . . 86 ILE N . 27238 1 321 . 1 1 87 87 THR H H 1 9.653 0.007 . 1 . . . . . 87 THR H . 27238 1 322 . 1 1 87 87 THR CA C 13 62.136 0.438 . 1 . . . . . 87 THR CA . 27238 1 323 . 1 1 87 87 THR CB C 13 70.491 0.492 . 1 . . . . . 87 THR CB . 27238 1 324 . 1 1 87 87 THR N N 15 126.239 0.156 . 1 . . . . . 87 THR N . 27238 1 325 . 1 1 88 88 PHE H H 1 8.623 0.007 . 1 . . . . . 88 PHE H . 27238 1 326 . 1 1 88 88 PHE CA C 13 54.114 0.438 . 1 . . . . . 88 PHE CA . 27238 1 327 . 1 1 88 88 PHE CB C 13 40.052 0.492 . 1 . . . . . 88 PHE CB . 27238 1 328 . 1 1 88 88 PHE N N 15 128.84 0.156 . 1 . . . . . 88 PHE N . 27238 1 329 . 1 1 89 89 GLN H H 1 8.453 0.007 . 1 . . . . . 89 GLN H . 27238 1 330 . 1 1 89 89 GLN CA C 13 54.416 0.438 . 1 . . . . . 89 GLN CA . 27238 1 331 . 1 1 89 89 GLN CB C 13 29.357 0.492 . 1 . . . . . 89 GLN CB . 27238 1 332 . 1 1 89 89 GLN N N 15 127.498 0.156 . 1 . . . . . 89 GLN N . 27238 1 333 . 1 1 90 90 ASP H H 1 6.984 0.007 . 1 . . . . . 90 ASP H . 27238 1 334 . 1 1 90 90 ASP CA C 13 58.4 0.438 . 1 . . . . . 90 ASP CA . 27238 1 335 . 1 1 90 90 ASP CB C 13 40.345 0.492 . 1 . . . . . 90 ASP CB . 27238 1 336 . 1 1 90 90 ASP N N 15 114.348 0.156 . 1 . . . . . 90 ASP N . 27238 1 337 . 1 1 91 91 LYS H H 1 8.076 0.007 . 1 . . . . . 91 LYS H . 27238 1 338 . 1 1 91 91 LYS CA C 13 56.631 0.438 . 1 . . . . . 91 LYS CA . 27238 1 339 . 1 1 91 91 LYS CB C 13 33.179 0.492 . 1 . . . . . 91 LYS CB . 27238 1 340 . 1 1 91 91 LYS N N 15 114.803 0.156 . 1 . . . . . 91 LYS N . 27238 1 341 . 1 1 92 92 ASP H H 1 7.216 0.007 . 1 . . . . . 92 ASP H . 27238 1 342 . 1 1 92 92 ASP CA C 13 53.215 0.438 . 1 . . . . . 92 ASP CA . 27238 1 343 . 1 1 92 92 ASP CB C 13 43.975 0.492 . 1 . . . . . 92 ASP CB . 27238 1 344 . 1 1 92 92 ASP N N 15 116.441 0.156 . 1 . . . . . 92 ASP N . 27238 1 345 . 1 1 93 93 PHE H H 1 9.21 0.007 . 1 . . . . . 93 PHE H . 27238 1 346 . 1 1 93 93 PHE CA C 13 57.151 0.438 . 1 . . . . . 93 PHE CA . 27238 1 347 . 1 1 93 93 PHE CB C 13 42.272 0.492 . 1 . . . . . 93 PHE CB . 27238 1 348 . 1 1 93 93 PHE N N 15 114.486 0.156 . 1 . . . . . 93 PHE N . 27238 1 349 . 1 1 94 94 LYS H H 1 8.875 0.007 . 1 . . . . . 94 LYS H . 27238 1 350 . 1 1 94 94 LYS CA C 13 54.232 0.438 . 1 . . . . . 94 LYS CA . 27238 1 351 . 1 1 94 94 LYS CB C 13 34.327 0.492 . 1 . . . . . 94 LYS CB . 27238 1 352 . 1 1 94 94 LYS N N 15 121.086 0.156 . 1 . . . . . 94 LYS N . 27238 1 353 . 1 1 95 95 VAL H H 1 9.554 0.007 . 1 . . . . . 95 VAL H . 27238 1 354 . 1 1 95 95 VAL CA C 13 60.973 0.438 . 1 . . . . . 95 VAL CA . 27238 1 355 . 1 1 95 95 VAL CB C 13 33.506 0.492 . 1 . . . . . 95 VAL CB . 27238 1 356 . 1 1 95 95 VAL N N 15 129.451 0.156 . 1 . . . . . 95 VAL N . 27238 1 357 . 1 1 96 96 THR H H 1 9.436 0.007 . 1 . . . . . 96 THR H . 27238 1 358 . 1 1 96 96 THR CA C 13 62.835 0.438 . 1 . . . . . 96 THR CA . 27238 1 359 . 1 1 96 96 THR CB C 13 69.444 0.492 . 1 . . . . . 96 THR CB . 27238 1 360 . 1 1 96 96 THR N N 15 123.807 0.156 . 1 . . . . . 96 THR N . 27238 1 361 . 1 1 97 97 LEU H H 1 9.029 0.007 . 1 . . . . . 97 LEU H . 27238 1 362 . 1 1 97 97 LEU CA C 13 53.571 0.438 . 1 . . . . . 97 LEU CA . 27238 1 363 . 1 1 97 97 LEU CB C 13 39.506 0.492 . 1 . . . . . 97 LEU CB . 27238 1 364 . 1 1 97 97 LEU N N 15 127.136 0.156 . 1 . . . . . 97 LEU N . 27238 1 365 . 1 1 98 98 PRO CA C 13 65.864 0.438 . 1 . . . . . 98 PRO CA . 27238 1 366 . 1 1 98 98 PRO CB C 13 32.084 0.492 . 1 . . . . . 98 PRO CB . 27238 1 367 . 1 1 99 99 ASP H H 1 7.444 0.007 . 1 . . . . . 99 ASP H . 27238 1 368 . 1 1 99 99 ASP CA C 13 52.946 0.438 . 1 . . . . . 99 ASP CA . 27238 1 369 . 1 1 99 99 ASP CB C 13 39.385 0.492 . 1 . . . . . 99 ASP CB . 27238 1 370 . 1 1 99 99 ASP N N 15 113.587 0.156 . 1 . . . . . 99 ASP N . 27238 1 371 . 1 1 100 100 GLY H H 1 8.332 0.007 . 1 . . . . . 100 GLY H . 27238 1 372 . 1 1 100 100 GLY CA C 13 44.803 0.438 . 1 . . . . . 100 GLY CA . 27238 1 373 . 1 1 100 100 GLY N N 15 109.018 0.156 . 1 . . . . . 100 GLY N . 27238 1 374 . 1 1 101 101 HIS H H 1 7.979 0.007 . 1 . . . . . 101 HIS H . 27238 1 375 . 1 1 101 101 HIS CA C 13 57.689 0.438 . 1 . . . . . 101 HIS CA . 27238 1 376 . 1 1 101 101 HIS CB C 13 31.461 0.492 . 1 . . . . . 101 HIS CB . 27238 1 377 . 1 1 101 101 HIS N N 15 122.289 0.156 . 1 . . . . . 101 HIS N . 27238 1 378 . 1 1 102 102 GLN H H 1 7.691 0.007 . 1 . . . . . 102 GLN H . 27238 1 379 . 1 1 102 102 GLN CA C 13 53.818 0.438 . 1 . . . . . 102 GLN CA . 27238 1 380 . 1 1 102 102 GLN CB C 13 31.986 0.492 . 1 . . . . . 102 GLN CB . 27238 1 381 . 1 1 102 102 GLN N N 15 123.897 0.156 . 1 . . . . . 102 GLN N . 27238 1 382 . 1 1 103 103 LEU H H 1 8.958 0.007 . 1 . . . . . 103 LEU H . 27238 1 383 . 1 1 103 103 LEU CA C 13 53.274 0.438 . 1 . . . . . 103 LEU CA . 27238 1 384 . 1 1 103 103 LEU CB C 13 44.688 0.492 . 1 . . . . . 103 LEU CB . 27238 1 385 . 1 1 103 103 LEU N N 15 121.625 0.156 . 1 . . . . . 103 LEU N . 27238 1 386 . 1 1 104 104 THR H H 1 8.787 0.007 . 1 . . . . . 104 THR H . 27238 1 387 . 1 1 104 104 THR CA C 13 61.076 0.438 . 1 . . . . . 104 THR CA . 27238 1 388 . 1 1 104 104 THR CB C 13 70.915 0.492 . 1 . . . . . 104 THR CB . 27238 1 389 . 1 1 104 104 THR N N 15 117.208 0.156 . 1 . . . . . 104 THR N . 27238 1 390 . 1 1 105 105 PHE H H 1 8.938 0.007 . 1 . . . . . 105 PHE H . 27238 1 391 . 1 1 105 105 PHE CA C 13 54.082 0.438 . 1 . . . . . 105 PHE CA . 27238 1 392 . 1 1 105 105 PHE CB C 13 43.466 0.492 . 1 . . . . . 105 PHE CB . 27238 1 393 . 1 1 105 105 PHE N N 15 127.033 0.156 . 1 . . . . . 105 PHE N . 27238 1 394 . 1 1 106 106 PRO CA C 13 62.711 0.438 . 1 . . . . . 106 PRO CA . 27238 1 395 . 1 1 106 106 PRO CB C 13 32.222 0.492 . 1 . . . . . 106 PRO CB . 27238 1 396 . 1 1 107 107 ASN H H 1 8.409 0.007 . 1 . . . . . 107 ASN H . 27238 1 397 . 1 1 107 107 ASN CA C 13 50.924 0.438 . 1 . . . . . 107 ASN CA . 27238 1 398 . 1 1 107 107 ASN CB C 13 35.739 0.492 . 1 . . . . . 107 ASN CB . 27238 1 399 . 1 1 107 107 ASN N N 15 118.445 0.156 . 1 . . . . . 107 ASN N . 27238 1 400 . 1 1 108 108 ARG H H 1 7.933 0.007 . 1 . . . . . 108 ARG H . 27238 1 401 . 1 1 108 108 ARG CA C 13 58.905 0.438 . 1 . . . . . 108 ARG CA . 27238 1 402 . 1 1 108 108 ARG CB C 13 31.51 0.492 . 1 . . . . . 108 ARG CB . 27238 1 403 . 1 1 108 108 ARG N N 15 123.143 0.156 . 1 . . . . . 108 ARG N . 27238 1 404 . 1 1 109 109 LEU H H 1 8.92 0.007 . 1 . . . . . 109 LEU H . 27238 1 405 . 1 1 109 109 LEU CA C 13 56.239 0.438 . 1 . . . . . 109 LEU CA . 27238 1 406 . 1 1 109 109 LEU CB C 13 41.203 0.492 . 1 . . . . . 109 LEU CB . 27238 1 407 . 1 1 109 109 LEU N N 15 115.006 0.156 . 1 . . . . . 109 LEU N . 27238 1 408 . 1 1 110 110 GLY H H 1 7.066 0.007 . 1 . . . . . 110 GLY H . 27238 1 409 . 1 1 110 110 GLY CA C 13 46.502 0.438 . 1 . . . . . 110 GLY CA . 27238 1 410 . 1 1 110 110 GLY N N 15 102.114 0.156 . 1 . . . . . 110 GLY N . 27238 1 411 . 1 1 111 111 HIS H H 1 7.13 0.007 . 1 . . . . . 111 HIS H . 27238 1 412 . 1 1 111 111 HIS CA C 13 59.468 0.438 . 1 . . . . . 111 HIS CA . 27238 1 413 . 1 1 111 111 HIS CB C 13 32.405 0.492 . 1 . . . . . 111 HIS CB . 27238 1 414 . 1 1 111 111 HIS N N 15 117.161 0.156 . 1 . . . . . 111 HIS N . 27238 1 415 . 1 1 112 112 ASN H H 1 8.523 0.007 . 1 . . . . . 112 ASN H . 27238 1 416 . 1 1 112 112 ASN CA C 13 52.424 0.438 . 1 . . . . . 112 ASN CA . 27238 1 417 . 1 1 112 112 ASN CB C 13 38.852 0.492 . 1 . . . . . 112 ASN CB . 27238 1 418 . 1 1 112 112 ASN N N 15 116.225 0.156 . 1 . . . . . 112 ASN N . 27238 1 419 . 1 1 113 113 GLN H H 1 7.446 0.007 . 1 . . . . . 113 GLN H . 27238 1 420 . 1 1 113 113 GLN CA C 13 55.31 0.438 . 1 . . . . . 113 GLN CA . 27238 1 421 . 1 1 113 113 GLN CB C 13 32.063 0.492 . 1 . . . . . 113 GLN CB . 27238 1 422 . 1 1 113 113 GLN N N 15 114.76 0.156 . 1 . . . . . 113 GLN N . 27238 1 423 . 1 1 114 114 LEU H H 1 8.614 0.007 . 1 . . . . . 114 LEU H . 27238 1 424 . 1 1 114 114 LEU CA C 13 54.025 0.438 . 1 . . . . . 114 LEU CA . 27238 1 425 . 1 1 114 114 LEU CB C 13 43.459 0.492 . 1 . . . . . 114 LEU CB . 27238 1 426 . 1 1 114 114 LEU N N 15 121.182 0.156 . 1 . . . . . 114 LEU N . 27238 1 427 . 1 1 115 115 HIS H H 1 7.353 0.007 . 1 . . . . . 115 HIS H . 27238 1 428 . 1 1 115 115 HIS CA C 13 56.602 0.438 . 1 . . . . . 115 HIS CA . 27238 1 429 . 1 1 115 115 HIS CB C 13 34.175 0.492 . 1 . . . . . 115 HIS CB . 27238 1 430 . 1 1 115 115 HIS N N 15 118.229 0.156 . 1 . . . . . 115 HIS N . 27238 1 431 . 1 1 116 116 TYR H H 1 8.051 0.007 . 1 . . . . . 116 TYR H . 27238 1 432 . 1 1 116 116 TYR CA C 13 56.783 0.438 . 1 . . . . . 116 TYR CA . 27238 1 433 . 1 1 116 116 TYR CB C 13 42.261 0.492 . 1 . . . . . 116 TYR CB . 27238 1 434 . 1 1 116 116 TYR N N 15 120.788 0.156 . 1 . . . . . 116 TYR N . 27238 1 435 . 1 1 117 117 LEU H H 1 8.068 0.007 . 1 . . . . . 117 LEU H . 27238 1 436 . 1 1 117 117 LEU CA C 13 52.419 0.438 . 1 . . . . . 117 LEU CA . 27238 1 437 . 1 1 117 117 LEU CB C 13 47.043 0.492 . 1 . . . . . 117 LEU CB . 27238 1 438 . 1 1 117 117 LEU N N 15 129.395 0.156 . 1 . . . . . 117 LEU N . 27238 1 439 . 1 1 118 118 SER H H 1 9.07 0.007 . 1 . . . . . 118 SER H . 27238 1 440 . 1 1 118 118 SER CA C 13 56.563 0.438 . 1 . . . . . 118 SER CA . 27238 1 441 . 1 1 118 118 SER CB C 13 66.478 0.492 . 1 . . . . . 118 SER CB . 27238 1 442 . 1 1 118 118 SER N N 15 119.001 0.156 . 1 . . . . . 118 SER N . 27238 1 443 . 1 1 119 119 MET H H 1 8.576 0.007 . 1 . . . . . 119 MET H . 27238 1 444 . 1 1 119 119 MET CA C 13 54.775 0.438 . 1 . . . . . 119 MET CA . 27238 1 445 . 1 1 119 119 MET CB C 13 38.354 0.492 . 1 . . . . . 119 MET CB . 27238 1 446 . 1 1 119 119 MET N N 15 119.661 0.156 . 1 . . . . . 119 MET N . 27238 1 447 . 1 1 120 120 GLY H H 1 8.828 0.007 . 1 . . . . . 120 GLY H . 27238 1 448 . 1 1 120 120 GLY CA C 13 45.178 0.438 . 1 . . . . . 120 GLY CA . 27238 1 449 . 1 1 120 120 GLY N N 15 109.201 0.156 . 1 . . . . . 120 GLY N . 27238 1 450 . 1 1 121 121 GLY H H 1 8.962 0.007 . 1 . . . . . 121 GLY H . 27238 1 451 . 1 1 121 121 GLY CA C 13 46.533 0.438 . 1 . . . . . 121 GLY CA . 27238 1 452 . 1 1 121 121 GLY N N 15 110.209 0.156 . 1 . . . . . 121 GLY N . 27238 1 453 . 1 1 122 122 LEU H H 1 7.149 0.007 . 1 . . . . . 122 LEU H . 27238 1 454 . 1 1 122 122 LEU CA C 13 53.066 0.438 . 1 . . . . . 122 LEU CA . 27238 1 455 . 1 1 122 122 LEU CB C 13 46.019 0.492 . 1 . . . . . 122 LEU CB . 27238 1 456 . 1 1 122 122 LEU N N 15 115.633 0.156 . 1 . . . . . 122 LEU N . 27238 1 457 . 1 1 123 123 GLN H H 1 8.907 0.007 . 1 . . . . . 123 GLN H . 27238 1 458 . 1 1 123 123 GLN CA C 13 54.358 0.438 . 1 . . . . . 123 GLN CA . 27238 1 459 . 1 1 123 123 GLN CB C 13 29.822 0.492 . 1 . . . . . 123 GLN CB . 27238 1 460 . 1 1 123 123 GLN N N 15 124.002 0.156 . 1 . . . . . 123 GLN N . 27238 1 461 . 1 1 124 124 ILE H H 1 9.26 0.007 . 1 . . . . . 124 ILE H . 27238 1 462 . 1 1 124 124 ILE CA C 13 60.663 0.438 . 1 . . . . . 124 ILE CA . 27238 1 463 . 1 1 124 124 ILE CB C 13 37.494 0.492 . 1 . . . . . 124 ILE CB . 27238 1 464 . 1 1 124 124 ILE N N 15 130.109 0.156 . 1 . . . . . 124 ILE N . 27238 1 465 . 1 1 125 125 SER H H 1 9.209 0.007 . 1 . . . . . 125 SER H . 27238 1 466 . 1 1 125 125 SER CA C 13 59.097 0.438 . 1 . . . . . 125 SER CA . 27238 1 467 . 1 1 125 125 SER CB C 13 63.865 0.492 . 1 . . . . . 125 SER CB . 27238 1 468 . 1 1 125 125 SER N N 15 123.552 0.156 . 1 . . . . . 125 SER N . 27238 1 469 . 1 1 126 126 SER H H 1 8.019 0.007 . 1 . . . . . 126 SER H . 27238 1 470 . 1 1 126 126 SER CA C 13 58.273 0.438 . 1 . . . . . 126 SER CA . 27238 1 471 . 1 1 126 126 SER CB C 13 64.929 0.492 . 1 . . . . . 126 SER CB . 27238 1 472 . 1 1 126 126 SER N N 15 114.128 0.156 . 1 . . . . . 126 SER N . 27238 1 473 . 1 1 127 127 PHE H H 1 8.285 0.007 . 1 . . . . . 127 PHE H . 27238 1 474 . 1 1 127 127 PHE CA C 13 56.504 0.438 . 1 . . . . . 127 PHE CA . 27238 1 475 . 1 1 127 127 PHE CB C 13 42.165 0.492 . 1 . . . . . 127 PHE CB . 27238 1 476 . 1 1 127 127 PHE N N 15 121.226 0.156 . 1 . . . . . 127 PHE N . 27238 1 477 . 1 1 128 128 LYS H H 1 8.351 0.007 . 1 . . . . . 128 LYS H . 27238 1 478 . 1 1 128 128 LYS CA C 13 55.046 0.438 . 1 . . . . . 128 LYS CA . 27238 1 479 . 1 1 128 128 LYS CB C 13 36.721 0.492 . 1 . . . . . 128 LYS CB . 27238 1 480 . 1 1 128 128 LYS N N 15 123.19 0.156 . 1 . . . . . 128 LYS N . 27238 1 481 . 1 1 129 129 LEU H H 1 8.596 0.007 . 1 . . . . . 129 LEU H . 27238 1 482 . 1 1 129 129 LEU CA C 13 53.931 0.438 . 1 . . . . . 129 LEU CA . 27238 1 483 . 1 1 129 129 LEU CB C 13 43.88 0.492 . 1 . . . . . 129 LEU CB . 27238 1 484 . 1 1 129 129 LEU N N 15 126.997 0.156 . 1 . . . . . 129 LEU N . 27238 1 485 . 1 1 130 130 GLU H H 1 8.995 0.007 . 1 . . . . . 130 GLU H . 27238 1 486 . 1 1 130 130 GLU CA C 13 57.599 0.438 . 1 . . . . . 130 GLU CA . 27238 1 487 . 1 1 130 130 GLU CB C 13 32.884 0.492 . 1 . . . . . 130 GLU CB . 27238 1 488 . 1 1 130 130 GLU N N 15 129.652 0.156 . 1 . . . . . 130 GLU N . 27238 1 stop_ save_