data_27237 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27237 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for 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 . . . . 27237 2 Mayumi Tamura . . . . 27237 3 Tomoharu Takeuchi . . . . 27237 4 Tomomi Hatanaka . . . . 27237 5 Yoichiro Arata . . . . 27237 6 Hideo Takahashi . . . . 27237 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' . 27237 2 . 'Department of Biochemistry, Faculty of Pharmacy and Pharmaceutical Sciences, Josai University' . 27237 3 . 'Tokai University School of Medicine' . 27237 4 . 'Faculty of Pharma-Science, Teikyo University' . 27237 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27237 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 27237 '15N chemical shifts' 121 27237 '1H chemical shifts' 121 27237 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' 27237 1 . . 2018-02-08 2017-08-29 original author 'original release' 27237 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27238 'Chemical Shift Assignments for S-nitrosylated mouse galectin-2' 27237 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27237 _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. . . . 27237 1 2 Mayumi Tamura M. . . . 27237 1 3 Norihiko Fujii N. . . . 27237 1 4 Tomoharu Takeuchi T. . . . 27237 1 5 Tomomi Hatanaka T. . . . 27237 1 6 Seishi Kishimoto S. . . . 27237 1 7 Yoichiro Arata Y. . . . 27237 1 8 Hideo Takahashi H. . . . 27237 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID galectin 27237 1 'hydrogen-deuterium exchange' 27237 1 nitrosylation 27237 1 'nuclear magnetic resonance' 27237 1 'oxidative stress' 27237 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27237 _Assembly.ID 1 _Assembly.Name '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, mGal-2 chain 1' 1 $mGal-2 A . yes native no no . . . 27237 1 2 'protomer, mGal-2 chain 2' 1 $mGal-2 B . yes native no no . . . 27237 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mGal-2 _Entity.Sf_category entity _Entity.Sf_framecode mGal-2 _Entity.Entry_ID 27237 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'carbohydrate-binding protein; lectin' 27237 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 27237 1 2 2 SER . 27237 1 3 3 GLU . 27237 1 4 4 LYS . 27237 1 5 5 PHE . 27237 1 6 6 GLU . 27237 1 7 7 VAL . 27237 1 8 8 LYS . 27237 1 9 9 ASP . 27237 1 10 10 LEU . 27237 1 11 11 ASN . 27237 1 12 12 MET . 27237 1 13 13 LYS . 27237 1 14 14 PRO . 27237 1 15 15 GLY . 27237 1 16 16 MET . 27237 1 17 17 SER . 27237 1 18 18 LEU . 27237 1 19 19 LYS . 27237 1 20 20 ILE . 27237 1 21 21 LYS . 27237 1 22 22 GLY . 27237 1 23 23 LYS . 27237 1 24 24 ILE . 27237 1 25 25 HIS . 27237 1 26 26 ASN . 27237 1 27 27 ASP . 27237 1 28 28 VAL . 27237 1 29 29 ASP . 27237 1 30 30 ARG . 27237 1 31 31 PHE . 27237 1 32 32 LEU . 27237 1 33 33 ILE . 27237 1 34 34 ASN . 27237 1 35 35 LEU . 27237 1 36 36 GLY . 27237 1 37 37 GLN . 27237 1 38 38 GLY . 27237 1 39 39 LYS . 27237 1 40 40 GLU . 27237 1 41 41 THR . 27237 1 42 42 LEU . 27237 1 43 43 ASN . 27237 1 44 44 LEU . 27237 1 45 45 HIS . 27237 1 46 46 PHE . 27237 1 47 47 ASN . 27237 1 48 48 PRO . 27237 1 49 49 ARG . 27237 1 50 50 PHE . 27237 1 51 51 ASP . 27237 1 52 52 GLU . 27237 1 53 53 SER . 27237 1 54 54 THR . 27237 1 55 55 ILE . 27237 1 56 56 VAL . 27237 1 57 57 CYS . 27237 1 58 58 ASN . 27237 1 59 59 THR . 27237 1 60 60 SER . 27237 1 61 61 GLU . 27237 1 62 62 GLY . 27237 1 63 63 GLY . 27237 1 64 64 ARG . 27237 1 65 65 TRP . 27237 1 66 66 GLY . 27237 1 67 67 GLN . 27237 1 68 68 GLU . 27237 1 69 69 GLN . 27237 1 70 70 ARG . 27237 1 71 71 GLU . 27237 1 72 72 ASN . 27237 1 73 73 HIS . 27237 1 74 74 MET . 27237 1 75 75 CYS . 27237 1 76 76 PHE . 27237 1 77 77 SER . 27237 1 78 78 PRO . 27237 1 79 79 GLY . 27237 1 80 80 SER . 27237 1 81 81 GLU . 27237 1 82 82 VAL . 27237 1 83 83 LYS . 27237 1 84 84 ILE . 27237 1 85 85 THR . 27237 1 86 86 ILE . 27237 1 87 87 THR . 27237 1 88 88 PHE . 27237 1 89 89 GLN . 27237 1 90 90 ASP . 27237 1 91 91 LYS . 27237 1 92 92 ASP . 27237 1 93 93 PHE . 27237 1 94 94 LYS . 27237 1 95 95 VAL . 27237 1 96 96 THR . 27237 1 97 97 LEU . 27237 1 98 98 PRO . 27237 1 99 99 ASP . 27237 1 100 100 GLY . 27237 1 101 101 HIS . 27237 1 102 102 GLN . 27237 1 103 103 LEU . 27237 1 104 104 THR . 27237 1 105 105 PHE . 27237 1 106 106 PRO . 27237 1 107 107 ASN . 27237 1 108 108 ARG . 27237 1 109 109 LEU . 27237 1 110 110 GLY . 27237 1 111 111 HIS . 27237 1 112 112 ASN . 27237 1 113 113 GLN . 27237 1 114 114 LEU . 27237 1 115 115 HIS . 27237 1 116 116 TYR . 27237 1 117 117 LEU . 27237 1 118 118 SER . 27237 1 119 119 MET . 27237 1 120 120 GLY . 27237 1 121 121 GLY . 27237 1 122 122 LEU . 27237 1 123 123 GLN . 27237 1 124 124 ILE . 27237 1 125 125 SER . 27237 1 126 126 SER . 27237 1 127 127 PHE . 27237 1 128 128 LYS . 27237 1 129 129 LEU . 27237 1 130 130 GLU . 27237 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 27237 1 . SER 2 2 27237 1 . GLU 3 3 27237 1 . LYS 4 4 27237 1 . PHE 5 5 27237 1 . GLU 6 6 27237 1 . VAL 7 7 27237 1 . LYS 8 8 27237 1 . ASP 9 9 27237 1 . LEU 10 10 27237 1 . ASN 11 11 27237 1 . MET 12 12 27237 1 . LYS 13 13 27237 1 . PRO 14 14 27237 1 . GLY 15 15 27237 1 . MET 16 16 27237 1 . SER 17 17 27237 1 . LEU 18 18 27237 1 . LYS 19 19 27237 1 . ILE 20 20 27237 1 . LYS 21 21 27237 1 . GLY 22 22 27237 1 . LYS 23 23 27237 1 . ILE 24 24 27237 1 . HIS 25 25 27237 1 . ASN 26 26 27237 1 . ASP 27 27 27237 1 . VAL 28 28 27237 1 . ASP 29 29 27237 1 . ARG 30 30 27237 1 . PHE 31 31 27237 1 . LEU 32 32 27237 1 . ILE 33 33 27237 1 . ASN 34 34 27237 1 . LEU 35 35 27237 1 . GLY 36 36 27237 1 . GLN 37 37 27237 1 . GLY 38 38 27237 1 . LYS 39 39 27237 1 . GLU 40 40 27237 1 . THR 41 41 27237 1 . LEU 42 42 27237 1 . ASN 43 43 27237 1 . LEU 44 44 27237 1 . HIS 45 45 27237 1 . PHE 46 46 27237 1 . ASN 47 47 27237 1 . PRO 48 48 27237 1 . ARG 49 49 27237 1 . PHE 50 50 27237 1 . ASP 51 51 27237 1 . GLU 52 52 27237 1 . SER 53 53 27237 1 . THR 54 54 27237 1 . ILE 55 55 27237 1 . VAL 56 56 27237 1 . CYS 57 57 27237 1 . ASN 58 58 27237 1 . THR 59 59 27237 1 . SER 60 60 27237 1 . GLU 61 61 27237 1 . GLY 62 62 27237 1 . GLY 63 63 27237 1 . ARG 64 64 27237 1 . TRP 65 65 27237 1 . GLY 66 66 27237 1 . GLN 67 67 27237 1 . GLU 68 68 27237 1 . GLN 69 69 27237 1 . ARG 70 70 27237 1 . GLU 71 71 27237 1 . ASN 72 72 27237 1 . HIS 73 73 27237 1 . MET 74 74 27237 1 . CYS 75 75 27237 1 . PHE 76 76 27237 1 . SER 77 77 27237 1 . PRO 78 78 27237 1 . GLY 79 79 27237 1 . SER 80 80 27237 1 . GLU 81 81 27237 1 . VAL 82 82 27237 1 . LYS 83 83 27237 1 . ILE 84 84 27237 1 . THR 85 85 27237 1 . ILE 86 86 27237 1 . THR 87 87 27237 1 . PHE 88 88 27237 1 . GLN 89 89 27237 1 . ASP 90 90 27237 1 . LYS 91 91 27237 1 . ASP 92 92 27237 1 . PHE 93 93 27237 1 . LYS 94 94 27237 1 . VAL 95 95 27237 1 . THR 96 96 27237 1 . LEU 97 97 27237 1 . PRO 98 98 27237 1 . ASP 99 99 27237 1 . GLY 100 100 27237 1 . HIS 101 101 27237 1 . GLN 102 102 27237 1 . LEU 103 103 27237 1 . THR 104 104 27237 1 . PHE 105 105 27237 1 . PRO 106 106 27237 1 . ASN 107 107 27237 1 . ARG 108 108 27237 1 . LEU 109 109 27237 1 . GLY 110 110 27237 1 . HIS 111 111 27237 1 . ASN 112 112 27237 1 . GLN 113 113 27237 1 . LEU 114 114 27237 1 . HIS 115 115 27237 1 . TYR 116 116 27237 1 . LEU 117 117 27237 1 . SER 118 118 27237 1 . MET 119 119 27237 1 . GLY 120 120 27237 1 . GLY 121 121 27237 1 . LEU 122 122 27237 1 . GLN 123 123 27237 1 . ILE 124 124 27237 1 . SER 125 125 27237 1 . SER 126 126 27237 1 . PHE 127 127 27237 1 . LYS 128 128 27237 1 . LEU 129 129 27237 1 . GLU 130 130 27237 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 27237 _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 $mGal-2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27237 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 27237 _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 $mGal-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 27237 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27237 _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 mGal-2 '[U-99% 13C; U-98% 15N]' . . 1 $mGal-2 . . 0.9 . . mM . . . . 27237 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 27237 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 27237 _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 27237 1 pressure 1 . atm 27237 1 temperature 303 . K 27237 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27237 _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' . . 27237 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27237 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27237 _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 . . 27237 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27237 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 27237 _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 27237 _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 . . . 27237 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 27237 _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 . . . . . . . . . . . . . . . . 27237 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27237 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27237 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27237 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27237 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 27237 _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 . . 27237 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 . . 27237 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 . . 27237 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 27237 _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' . . . 27237 1 2 '3D HNCA' . . . 27237 1 3 '3D HN(CO)CA' . . . 27237 1 4 '3D HNCACB' . . . 27237 1 5 '3D CBCA(CO)NH' . . . 27237 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 56.686 0.438 . 1 . . . . . 3 GLU CA . 27237 1 2 . 1 1 3 3 GLU CB C 13 30.659 0.492 . 1 . . . . . 3 GLU CB . 27237 1 3 . 1 1 4 4 LYS H H 1 8.522 0.007 . 1 . . . . . 4 LYS H . 27237 1 4 . 1 1 4 4 LYS CA C 13 56.224 0.438 . 1 . . . . . 4 LYS CA . 27237 1 5 . 1 1 4 4 LYS CB C 13 33.802 0.492 . 1 . . . . . 4 LYS CB . 27237 1 6 . 1 1 4 4 LYS N N 15 122.443 0.156 . 1 . . . . . 4 LYS N . 27237 1 7 . 1 1 5 5 PHE H H 1 8.492 0.007 . 1 . . . . . 5 PHE H . 27237 1 8 . 1 1 5 5 PHE CA C 13 57.919 0.438 . 1 . . . . . 5 PHE CA . 27237 1 9 . 1 1 5 5 PHE CB C 13 40.703 0.492 . 1 . . . . . 5 PHE CB . 27237 1 10 . 1 1 5 5 PHE N N 15 124.595 0.156 . 1 . . . . . 5 PHE N . 27237 1 11 . 1 1 6 6 GLU H H 1 8.07 0.007 . 1 . . . . . 6 GLU H . 27237 1 12 . 1 1 6 6 GLU CA C 13 55.416 0.438 . 1 . . . . . 6 GLU CA . 27237 1 13 . 1 1 6 6 GLU CB C 13 33.984 0.492 . 1 . . . . . 6 GLU CB . 27237 1 14 . 1 1 6 6 GLU N N 15 126.839 0.156 . 1 . . . . . 6 GLU N . 27237 1 15 . 1 1 7 7 VAL H H 1 8.936 0.007 . 1 . . . . . 7 VAL H . 27237 1 16 . 1 1 7 7 VAL CA C 13 61.89 0.438 . 1 . . . . . 7 VAL CA . 27237 1 17 . 1 1 7 7 VAL CB C 13 34.785 0.492 . 1 . . . . . 7 VAL CB . 27237 1 18 . 1 1 7 7 VAL N N 15 125.145 0.156 . 1 . . . . . 7 VAL N . 27237 1 19 . 1 1 8 8 LYS H H 1 8.474 0.007 . 1 . . . . . 8 LYS H . 27237 1 20 . 1 1 8 8 LYS CA C 13 55.87 0.438 . 1 . . . . . 8 LYS CA . 27237 1 21 . 1 1 8 8 LYS CB C 13 33.836 0.492 . 1 . . . . . 8 LYS CB . 27237 1 22 . 1 1 8 8 LYS N N 15 122.449 0.156 . 1 . . . . . 8 LYS N . 27237 1 23 . 1 1 9 9 ASP H H 1 8.2 0.007 . 1 . . . . . 9 ASP H . 27237 1 24 . 1 1 9 9 ASP CA C 13 53.59 0.438 . 1 . . . . . 9 ASP CA . 27237 1 25 . 1 1 9 9 ASP CB C 13 39.724 0.492 . 1 . . . . . 9 ASP CB . 27237 1 26 . 1 1 9 9 ASP N N 15 119.906 0.156 . 1 . . . . . 9 ASP N . 27237 1 27 . 1 1 10 10 LEU H H 1 8.254 0.007 . 1 . . . . . 10 LEU H . 27237 1 28 . 1 1 10 10 LEU CA C 13 56.984 0.438 . 1 . . . . . 10 LEU CA . 27237 1 29 . 1 1 10 10 LEU CB C 13 43.761 0.492 . 1 . . . . . 10 LEU CB . 27237 1 30 . 1 1 10 10 LEU N N 15 119.943 0.156 . 1 . . . . . 10 LEU N . 27237 1 31 . 1 1 11 11 ASN CA C 13 53.487 0.438 . 1 . . . . . 11 ASN CA . 27237 1 32 . 1 1 11 11 ASN CB C 13 37.815 0.492 . 1 . . . . . 11 ASN CB . 27237 1 33 . 1 1 12 12 MET H H 1 8 0.007 . 1 . . . . . 12 MET H . 27237 1 34 . 1 1 12 12 MET CA C 13 56.43 0.438 . 1 . . . . . 12 MET CA . 27237 1 35 . 1 1 12 12 MET CB C 13 34.369 0.492 . 1 . . . . . 12 MET CB . 27237 1 36 . 1 1 12 12 MET N N 15 118.276 0.156 . 1 . . . . . 12 MET N . 27237 1 37 . 1 1 13 13 LYS H H 1 7.993 0.007 . 1 . . . . . 13 LYS H . 27237 1 38 . 1 1 13 13 LYS CA C 13 54.261 0.438 . 1 . . . . . 13 LYS CA . 27237 1 39 . 1 1 13 13 LYS CB C 13 33.558 0.492 . 1 . . . . . 13 LYS CB . 27237 1 40 . 1 1 13 13 LYS N N 15 129.32 0.156 . 1 . . . . . 13 LYS N . 27237 1 41 . 1 1 14 14 PRO CA C 13 63.832 0.438 . 1 . . . . . 14 PRO CA . 27237 1 42 . 1 1 14 14 PRO CB C 13 31.63 0.492 . 1 . . . . . 14 PRO CB . 27237 1 43 . 1 1 15 15 GLY H H 1 9.375 0.007 . 1 . . . . . 15 GLY H . 27237 1 44 . 1 1 15 15 GLY CA C 13 44.442 0.438 . 1 . . . . . 15 GLY CA . 27237 1 45 . 1 1 15 15 GLY N N 15 112.625 0.156 . 1 . . . . . 15 GLY N . 27237 1 46 . 1 1 16 16 MET H H 1 7.935 0.007 . 1 . . . . . 16 MET H . 27237 1 47 . 1 1 16 16 MET CA C 13 56.214 0.438 . 1 . . . . . 16 MET CA . 27237 1 48 . 1 1 16 16 MET CB C 13 35.474 0.492 . 1 . . . . . 16 MET CB . 27237 1 49 . 1 1 16 16 MET N N 15 119.354 0.156 . 1 . . . . . 16 MET N . 27237 1 50 . 1 1 17 17 SER H H 1 9.26 0.007 . 1 . . . . . 17 SER H . 27237 1 51 . 1 1 17 17 SER CA C 13 57.595 0.438 . 1 . . . . . 17 SER CA . 27237 1 52 . 1 1 17 17 SER CB C 13 66.278 0.492 . 1 . . . . . 17 SER CB . 27237 1 53 . 1 1 17 17 SER N N 15 114.044 0.156 . 1 . . . . . 17 SER N . 27237 1 54 . 1 1 18 18 LEU H H 1 9.341 0.007 . 1 . . . . . 18 LEU H . 27237 1 55 . 1 1 18 18 LEU CA C 13 53.21 0.438 . 1 . . . . . 18 LEU CA . 27237 1 56 . 1 1 18 18 LEU CB C 13 44.661 0.492 . 1 . . . . . 18 LEU CB . 27237 1 57 . 1 1 18 18 LEU N N 15 125.727 0.156 . 1 . . . . . 18 LEU N . 27237 1 58 . 1 1 19 19 LYS H H 1 9.201 0.007 . 1 . . . . . 19 LYS H . 27237 1 59 . 1 1 19 19 LYS CA C 13 55.648 0.438 . 1 . . . . . 19 LYS CA . 27237 1 60 . 1 1 19 19 LYS CB C 13 33.525 0.492 . 1 . . . . . 19 LYS CB . 27237 1 61 . 1 1 19 19 LYS N N 15 126.453 0.156 . 1 . . . . . 19 LYS N . 27237 1 62 . 1 1 20 20 ILE H H 1 8.903 0.007 . 1 . . . . . 20 ILE H . 27237 1 63 . 1 1 20 20 ILE CA C 13 60.239 0.438 . 1 . . . . . 20 ILE CA . 27237 1 64 . 1 1 20 20 ILE CB C 13 42.147 0.492 . 1 . . . . . 20 ILE CB . 27237 1 65 . 1 1 20 20 ILE N N 15 124.834 0.156 . 1 . . . . . 20 ILE N . 27237 1 66 . 1 1 21 21 LYS H H 1 8.725 0.007 . 1 . . . . . 21 LYS H . 27237 1 67 . 1 1 21 21 LYS CA C 13 54.926 0.438 . 1 . . . . . 21 LYS CA . 27237 1 68 . 1 1 21 21 LYS CB C 13 35.754 0.492 . 1 . . . . . 21 LYS CB . 27237 1 69 . 1 1 21 21 LYS N N 15 126.759 0.156 . 1 . . . . . 21 LYS N . 27237 1 70 . 1 1 22 22 GLY H H 1 8.536 0.007 . 1 . . . . . 22 GLY H . 27237 1 71 . 1 1 22 22 GLY CA C 13 46.381 0.438 . 1 . . . . . 22 GLY CA . 27237 1 72 . 1 1 22 22 GLY N N 15 111.115 0.156 . 1 . . . . . 22 GLY N . 27237 1 73 . 1 1 23 23 LYS H H 1 8.598 0.007 . 1 . . . . . 23 LYS H . 27237 1 74 . 1 1 23 23 LYS CA C 13 54.903 0.438 . 1 . . . . . 23 LYS CA . 27237 1 75 . 1 1 23 23 LYS CB C 13 35.765 0.492 . 1 . . . . . 23 LYS CB . 27237 1 76 . 1 1 23 23 LYS N N 15 121.997 0.156 . 1 . . . . . 23 LYS N . 27237 1 77 . 1 1 24 24 ILE H H 1 8.693 0.007 . 1 . . . . . 24 ILE H . 27237 1 78 . 1 1 24 24 ILE CA C 13 61.935 0.438 . 1 . . . . . 24 ILE CA . 27237 1 79 . 1 1 24 24 ILE CB C 13 38.208 0.492 . 1 . . . . . 24 ILE CB . 27237 1 80 . 1 1 24 24 ILE N N 15 128.918 0.156 . 1 . . . . . 24 ILE N . 27237 1 81 . 1 1 25 25 HIS H H 1 8.14 0.007 . 1 . . . . . 25 HIS H . 27237 1 82 . 1 1 25 25 HIS CA C 13 57.103 0.438 . 1 . . . . . 25 HIS CA . 27237 1 83 . 1 1 25 25 HIS CB C 13 31.756 0.492 . 1 . . . . . 25 HIS CB . 27237 1 84 . 1 1 25 25 HIS N N 15 127.538 0.156 . 1 . . . . . 25 HIS N . 27237 1 85 . 1 1 26 26 ASN H H 1 8.65 0.007 . 1 . . . . . 26 ASN H . 27237 1 86 . 1 1 26 26 ASN CA C 13 55.681 0.438 . 1 . . . . . 26 ASN CA . 27237 1 87 . 1 1 26 26 ASN CB C 13 38.734 0.492 . 1 . . . . . 26 ASN CB . 27237 1 88 . 1 1 26 26 ASN N N 15 117.483 0.156 . 1 . . . . . 26 ASN N . 27237 1 89 . 1 1 27 27 ASP H H 1 8.713 0.007 . 1 . . . . . 27 ASP H . 27237 1 90 . 1 1 27 27 ASP CA C 13 53.603 0.438 . 1 . . . . . 27 ASP CA . 27237 1 91 . 1 1 27 27 ASP CB C 13 39.978 0.492 . 1 . . . . . 27 ASP CB . 27237 1 92 . 1 1 27 27 ASP N N 15 115.504 0.156 . 1 . . . . . 27 ASP N . 27237 1 93 . 1 1 28 28 VAL H H 1 6.866 0.007 . 1 . . . . . 28 VAL H . 27237 1 94 . 1 1 28 28 VAL CA C 13 60.163 0.438 . 1 . . . . . 28 VAL CA . 27237 1 95 . 1 1 28 28 VAL CB C 13 34.825 0.492 . 1 . . . . . 28 VAL CB . 27237 1 96 . 1 1 28 28 VAL N N 15 110.288 0.156 . 1 . . . . . 28 VAL N . 27237 1 97 . 1 1 29 29 ASP H H 1 8.393 0.007 . 1 . . . . . 29 ASP H . 27237 1 98 . 1 1 29 29 ASP CA C 13 53.623 0.438 . 1 . . . . . 29 ASP CA . 27237 1 99 . 1 1 29 29 ASP CB C 13 41.377 0.492 . 1 . . . . . 29 ASP CB . 27237 1 100 . 1 1 29 29 ASP N N 15 118.389 0.156 . 1 . . . . . 29 ASP N . 27237 1 101 . 1 1 30 30 ARG H H 1 7.534 0.007 . 1 . . . . . 30 ARG H . 27237 1 102 . 1 1 30 30 ARG CA C 13 54.53 0.438 . 1 . . . . . 30 ARG CA . 27237 1 103 . 1 1 30 30 ARG CB C 13 33.093 0.492 . 1 . . . . . 30 ARG CB . 27237 1 104 . 1 1 30 30 ARG N N 15 115.146 0.156 . 1 . . . . . 30 ARG N . 27237 1 105 . 1 1 31 31 PHE H H 1 7.718 0.007 . 1 . . . . . 31 PHE H . 27237 1 106 . 1 1 31 31 PHE CA C 13 56.291 0.438 . 1 . . . . . 31 PHE CA . 27237 1 107 . 1 1 31 31 PHE CB C 13 40.162 0.492 . 1 . . . . . 31 PHE CB . 27237 1 108 . 1 1 31 31 PHE N N 15 114.329 0.156 . 1 . . . . . 31 PHE N . 27237 1 109 . 1 1 32 32 LEU H H 1 8.984 0.007 . 1 . . . . . 32 LEU H . 27237 1 110 . 1 1 32 32 LEU CA C 13 54.522 0.438 . 1 . . . . . 32 LEU CA . 27237 1 111 . 1 1 32 32 LEU CB C 13 45.834 0.492 . 1 . . . . . 32 LEU CB . 27237 1 112 . 1 1 32 32 LEU N N 15 119.528 0.156 . 1 . . . . . 32 LEU N . 27237 1 113 . 1 1 33 33 ILE H H 1 8.732 0.007 . 1 . . . . . 33 ILE H . 27237 1 114 . 1 1 33 33 ILE CA C 13 62.07 0.438 . 1 . . . . . 33 ILE CA . 27237 1 115 . 1 1 33 33 ILE CB C 13 42.043 0.492 . 1 . . . . . 33 ILE CB . 27237 1 116 . 1 1 33 33 ILE N N 15 120.436 0.156 . 1 . . . . . 33 ILE N . 27237 1 117 . 1 1 34 34 ASN H H 1 9.302 0.007 . 1 . . . . . 34 ASN H . 27237 1 118 . 1 1 34 34 ASN CA C 13 51.022 0.438 . 1 . . . . . 34 ASN CA . 27237 1 119 . 1 1 34 34 ASN CB C 13 41.372 0.492 . 1 . . . . . 34 ASN CB . 27237 1 120 . 1 1 34 34 ASN N N 15 125.532 0.156 . 1 . . . . . 34 ASN N . 27237 1 121 . 1 1 35 35 LEU H H 1 9.273 0.007 . 1 . . . . . 35 LEU H . 27237 1 122 . 1 1 35 35 LEU CA C 13 52.572 0.438 . 1 . . . . . 35 LEU CA . 27237 1 123 . 1 1 35 35 LEU CB C 13 47.045 0.492 . 1 . . . . . 35 LEU CB . 27237 1 124 . 1 1 35 35 LEU N N 15 122.265 0.156 . 1 . . . . . 35 LEU N . 27237 1 125 . 1 1 36 36 GLY H H 1 9.689 0.007 . 1 . . . . . 36 GLY H . 27237 1 126 . 1 1 36 36 GLY CA C 13 48.677 0.438 . 1 . . . . . 36 GLY CA . 27237 1 127 . 1 1 36 36 GLY N N 15 109.659 0.156 . 1 . . . . . 36 GLY N . 27237 1 128 . 1 1 37 37 GLN H H 1 8.872 0.007 . 1 . . . . . 37 GLN H . 27237 1 129 . 1 1 37 37 GLN CA C 13 55.453 0.438 . 1 . . . . . 37 GLN CA . 27237 1 130 . 1 1 37 37 GLN CB C 13 29.975 0.492 . 1 . . . . . 37 GLN CB . 27237 1 131 . 1 1 37 37 GLN N N 15 123.149 0.156 . 1 . . . . . 37 GLN N . 27237 1 132 . 1 1 38 38 GLY H H 1 7.756 0.007 . 1 . . . . . 38 GLY H . 27237 1 133 . 1 1 38 38 GLY CA C 13 43.903 0.438 . 1 . . . . . 38 GLY CA . 27237 1 134 . 1 1 38 38 GLY N N 15 105.607 0.156 . 1 . . . . . 38 GLY N . 27237 1 135 . 1 1 39 39 LYS H H 1 7.976 0.007 . 1 . . . . . 39 LYS H . 27237 1 136 . 1 1 39 39 LYS CA C 13 59.883 0.438 . 1 . . . . . 39 LYS CA . 27237 1 137 . 1 1 39 39 LYS CB C 13 32.345 0.492 . 1 . . . . . 39 LYS CB . 27237 1 138 . 1 1 39 39 LYS N N 15 117.527 0.156 . 1 . . . . . 39 LYS N . 27237 1 139 . 1 1 40 40 GLU H H 1 8.177 0.007 . 1 . . . . . 40 GLU H . 27237 1 140 . 1 1 40 40 GLU CA C 13 56.478 0.438 . 1 . . . . . 40 GLU CA . 27237 1 141 . 1 1 40 40 GLU CB C 13 29.829 0.492 . 1 . . . . . 40 GLU CB . 27237 1 142 . 1 1 40 40 GLU N N 15 112.494 0.156 . 1 . . . . . 40 GLU N . 27237 1 143 . 1 1 41 41 THR H H 1 7.102 0.007 . 1 . . . . . 41 THR H . 27237 1 144 . 1 1 41 41 THR CA C 13 61.171 0.438 . 1 . . . . . 41 THR CA . 27237 1 145 . 1 1 41 41 THR CB C 13 70.82 0.492 . 1 . . . . . 41 THR CB . 27237 1 146 . 1 1 41 41 THR N N 15 119.016 0.156 . 1 . . . . . 41 THR N . 27237 1 147 . 1 1 42 42 LEU H H 1 8.979 0.007 . 1 . . . . . 42 LEU H . 27237 1 148 . 1 1 42 42 LEU CA C 13 53.608 0.438 . 1 . . . . . 42 LEU CA . 27237 1 149 . 1 1 42 42 LEU CB C 13 42.647 0.492 . 1 . . . . . 42 LEU CB . 27237 1 150 . 1 1 42 42 LEU N N 15 127.573 0.156 . 1 . . . . . 42 LEU N . 27237 1 151 . 1 1 43 43 ASN H H 1 8.315 0.007 . 1 . . . . . 43 ASN H . 27237 1 152 . 1 1 43 43 ASN CA C 13 56.343 0.438 . 1 . . . . . 43 ASN CA . 27237 1 153 . 1 1 43 43 ASN CB C 13 41.214 0.492 . 1 . . . . . 43 ASN CB . 27237 1 154 . 1 1 43 43 ASN N N 15 122.8 0.156 . 1 . . . . . 43 ASN N . 27237 1 155 . 1 1 44 44 LEU H H 1 8.43 0.007 . 1 . . . . . 44 LEU H . 27237 1 156 . 1 1 44 44 LEU CA C 13 56.139 0.438 . 1 . . . . . 44 LEU CA . 27237 1 157 . 1 1 44 44 LEU CB C 13 43.488 0.492 . 1 . . . . . 44 LEU CB . 27237 1 158 . 1 1 44 44 LEU N N 15 115.207 0.156 . 1 . . . . . 44 LEU N . 27237 1 159 . 1 1 45 45 HIS H H 1 8.552 0.007 . 1 . . . . . 45 HIS H . 27237 1 160 . 1 1 45 45 HIS CA C 13 54.999 0.438 . 1 . . . . . 45 HIS CA . 27237 1 161 . 1 1 45 45 HIS CB C 13 30.003 0.492 . 1 . . . . . 45 HIS CB . 27237 1 162 . 1 1 45 45 HIS N N 15 127.935 0.156 . 1 . . . . . 45 HIS N . 27237 1 163 . 1 1 46 46 PHE H H 1 8.715 0.007 . 1 . . . . . 46 PHE H . 27237 1 164 . 1 1 46 46 PHE CA C 13 56.498 0.438 . 1 . . . . . 46 PHE CA . 27237 1 165 . 1 1 46 46 PHE CB C 13 40.325 0.492 . 1 . . . . . 46 PHE CB . 27237 1 166 . 1 1 46 46 PHE N N 15 127.167 0.156 . 1 . . . . . 46 PHE N . 27237 1 167 . 1 1 47 47 ASN H H 1 8.57 0.007 . 1 . . . . . 47 ASN H . 27237 1 168 . 1 1 47 47 ASN CA C 13 49.789 0.438 . 1 . . . . . 47 ASN CA . 27237 1 169 . 1 1 47 47 ASN CB C 13 41.846 0.492 . 1 . . . . . 47 ASN CB . 27237 1 170 . 1 1 47 47 ASN N N 15 123.696 0.156 . 1 . . . . . 47 ASN N . 27237 1 171 . 1 1 48 48 PRO CA C 13 63.178 0.438 . 1 . . . . . 48 PRO CA . 27237 1 172 . 1 1 48 48 PRO CB C 13 31.81 0.492 . 1 . . . . . 48 PRO CB . 27237 1 173 . 1 1 49 49 ARG H H 1 8.648 0.007 . 1 . . . . . 49 ARG H . 27237 1 174 . 1 1 49 49 ARG CA C 13 54.881 0.438 . 1 . . . . . 49 ARG CA . 27237 1 175 . 1 1 49 49 ARG CB C 13 31.374 0.492 . 1 . . . . . 49 ARG CB . 27237 1 176 . 1 1 49 49 ARG N N 15 122.812 0.156 . 1 . . . . . 49 ARG N . 27237 1 177 . 1 1 50 50 PHE H H 1 8.601 0.007 . 1 . . . . . 50 PHE H . 27237 1 178 . 1 1 50 50 PHE CA C 13 59.138 0.438 . 1 . . . . . 50 PHE CA . 27237 1 179 . 1 1 50 50 PHE CB C 13 37.543 0.492 . 1 . . . . . 50 PHE CB . 27237 1 180 . 1 1 50 50 PHE N N 15 124.228 0.156 . 1 . . . . . 50 PHE N . 27237 1 181 . 1 1 51 51 ASP H H 1 9.23 0.007 . 1 . . . . . 51 ASP H . 27237 1 182 . 1 1 51 51 ASP CA C 13 56.195 0.438 . 1 . . . . . 51 ASP CA . 27237 1 183 . 1 1 51 51 ASP CB C 13 38.862 0.492 . 1 . . . . . 51 ASP CB . 27237 1 184 . 1 1 51 51 ASP N N 15 117.509 0.156 . 1 . . . . . 51 ASP N . 27237 1 185 . 1 1 52 52 GLU H H 1 6.96 0.007 . 1 . . . . . 52 GLU H . 27237 1 186 . 1 1 52 52 GLU CA C 13 55.867 0.438 . 1 . . . . . 52 GLU CA . 27237 1 187 . 1 1 52 52 GLU CB C 13 31.534 0.492 . 1 . . . . . 52 GLU CB . 27237 1 188 . 1 1 52 52 GLU N N 15 116.524 0.156 . 1 . . . . . 52 GLU N . 27237 1 189 . 1 1 53 53 SER H H 1 7.681 0.007 . 1 . . . . . 53 SER H . 27237 1 190 . 1 1 53 53 SER CA C 13 58.888 0.438 . 1 . . . . . 53 SER CA . 27237 1 191 . 1 1 53 53 SER CB C 13 61.618 0.492 . 1 . . . . . 53 SER CB . 27237 1 192 . 1 1 53 53 SER N N 15 114.486 0.156 . 1 . . . . . 53 SER N . 27237 1 193 . 1 1 54 54 THR H H 1 7.635 0.007 . 1 . . . . . 54 THR H . 27237 1 194 . 1 1 54 54 THR CA C 13 60.924 0.438 . 1 . . . . . 54 THR CA . 27237 1 195 . 1 1 54 54 THR CB C 13 70.651 0.492 . 1 . . . . . 54 THR CB . 27237 1 196 . 1 1 54 54 THR N N 15 111.548 0.156 . 1 . . . . . 54 THR N . 27237 1 197 . 1 1 55 55 ILE H H 1 8.619 0.007 . 1 . . . . . 55 ILE H . 27237 1 198 . 1 1 55 55 ILE CA C 13 61.355 0.438 . 1 . . . . . 55 ILE CA . 27237 1 199 . 1 1 55 55 ILE CB C 13 39.745 0.492 . 1 . . . . . 55 ILE CB . 27237 1 200 . 1 1 55 55 ILE N N 15 123.788 0.156 . 1 . . . . . 55 ILE N . 27237 1 201 . 1 1 56 56 VAL H H 1 7.186 0.007 . 1 . . . . . 56 VAL H . 27237 1 202 . 1 1 56 56 VAL CA C 13 62.32 0.438 . 1 . . . . . 56 VAL CA . 27237 1 203 . 1 1 56 56 VAL CB C 13 33.295 0.492 . 1 . . . . . 56 VAL CB . 27237 1 204 . 1 1 56 56 VAL N N 15 128.465 0.156 . 1 . . . . . 56 VAL N . 27237 1 205 . 1 1 57 57 CYS H H 1 8.705 0.007 . 1 . . . . . 57 CYS H . 27237 1 206 . 1 1 57 57 CYS CA C 13 56.33 0.438 . 1 . . . . . 57 CYS CA . 27237 1 207 . 1 1 57 57 CYS CB C 13 31.355 0.492 . 1 . . . . . 57 CYS CB . 27237 1 208 . 1 1 57 57 CYS N N 15 123.12 0.156 . 1 . . . . . 57 CYS N . 27237 1 209 . 1 1 58 58 ASN H H 1 8.787 0.007 . 1 . . . . . 58 ASN H . 27237 1 210 . 1 1 58 58 ASN CA C 13 51.29 0.438 . 1 . . . . . 58 ASN CA . 27237 1 211 . 1 1 58 58 ASN CB C 13 43.091 0.492 . 1 . . . . . 58 ASN CB . 27237 1 212 . 1 1 58 58 ASN N N 15 119.055 0.156 . 1 . . . . . 58 ASN N . 27237 1 213 . 1 1 59 59 THR H H 1 9.62 0.007 . 1 . . . . . 59 THR H . 27237 1 214 . 1 1 59 59 THR CA C 13 59.933 0.438 . 1 . . . . . 59 THR CA . 27237 1 215 . 1 1 59 59 THR CB C 13 73.258 0.492 . 1 . . . . . 59 THR CB . 27237 1 216 . 1 1 59 59 THR N N 15 108.685 0.156 . 1 . . . . . 59 THR N . 27237 1 217 . 1 1 60 60 SER H H 1 8.278 0.007 . 1 . . . . . 60 SER H . 27237 1 218 . 1 1 60 60 SER CA C 13 56.587 0.438 . 1 . . . . . 60 SER CA . 27237 1 219 . 1 1 60 60 SER CB C 13 65.387 0.492 . 1 . . . . . 60 SER CB . 27237 1 220 . 1 1 60 60 SER N N 15 112.455 0.156 . 1 . . . . . 60 SER N . 27237 1 221 . 1 1 61 61 GLU H H 1 8.168 0.007 . 1 . . . . . 61 GLU H . 27237 1 222 . 1 1 61 61 GLU CA C 13 55.759 0.438 . 1 . . . . . 61 GLU CA . 27237 1 223 . 1 1 61 61 GLU CB C 13 32.132 0.492 . 1 . . . . . 61 GLU CB . 27237 1 224 . 1 1 61 61 GLU N N 15 123.102 0.156 . 1 . . . . . 61 GLU N . 27237 1 225 . 1 1 62 62 GLY H H 1 8.733 0.007 . 1 . . . . . 62 GLY H . 27237 1 226 . 1 1 62 62 GLY CA C 13 47.257 0.438 . 1 . . . . . 62 GLY CA . 27237 1 227 . 1 1 62 62 GLY N N 15 117.173 0.156 . 1 . . . . . 62 GLY N . 27237 1 228 . 1 1 63 63 GLY H H 1 8.47 0.007 . 1 . . . . . 63 GLY H . 27237 1 229 . 1 1 63 63 GLY CA C 13 44.499 0.438 . 1 . . . . . 63 GLY CA . 27237 1 230 . 1 1 63 63 GLY N N 15 105.166 0.156 . 1 . . . . . 63 GLY N . 27237 1 231 . 1 1 64 64 ARG H H 1 7.413 0.007 . 1 . . . . . 64 ARG H . 27237 1 232 . 1 1 64 64 ARG CA C 13 54.778 0.438 . 1 . . . . . 64 ARG CA . 27237 1 233 . 1 1 64 64 ARG CB C 13 30.919 0.492 . 1 . . . . . 64 ARG CB . 27237 1 234 . 1 1 64 64 ARG N N 15 119.807 0.156 . 1 . . . . . 64 ARG N . 27237 1 235 . 1 1 65 65 TRP H H 1 8.672 0.007 . 1 . . . . . 65 TRP H . 27237 1 236 . 1 1 65 65 TRP HE1 H 1 9.927 0.007 . 1 . . . . . 65 TRP HE1 . 27237 1 237 . 1 1 65 65 TRP CA C 13 57.653 0.438 . 1 . . . . . 65 TRP CA . 27237 1 238 . 1 1 65 65 TRP CB C 13 30.808 0.492 . 1 . . . . . 65 TRP CB . 27237 1 239 . 1 1 65 65 TRP N N 15 128.15 0.156 . 1 . . . . . 65 TRP N . 27237 1 240 . 1 1 65 65 TRP NE1 N 15 128.777 0.156 . 1 . . . . . 65 TRP NE1 . 27237 1 241 . 1 1 66 66 GLY H H 1 8.342 0.007 . 1 . . . . . 66 GLY H . 27237 1 242 . 1 1 66 66 GLY CA C 13 44.528 0.438 . 1 . . . . . 66 GLY CA . 27237 1 243 . 1 1 66 66 GLY N N 15 109.687 0.156 . 1 . . . . . 66 GLY N . 27237 1 244 . 1 1 67 67 GLN H H 1 8.42 0.007 . 1 . . . . . 67 GLN H . 27237 1 245 . 1 1 67 67 GLN CA C 13 55.466 0.438 . 1 . . . . . 67 GLN CA . 27237 1 246 . 1 1 67 67 GLN CB C 13 29.009 0.492 . 1 . . . . . 67 GLN CB . 27237 1 247 . 1 1 67 67 GLN N N 15 121.053 0.156 . 1 . . . . . 67 GLN N . 27237 1 248 . 1 1 68 68 GLU H H 1 8.962 0.007 . 1 . . . . . 68 GLU H . 27237 1 249 . 1 1 68 68 GLU CA C 13 57.499 0.438 . 1 . . . . . 68 GLU CA . 27237 1 250 . 1 1 68 68 GLU CB C 13 30.73 0.492 . 1 . . . . . 68 GLU CB . 27237 1 251 . 1 1 68 68 GLU N N 15 127.789 0.156 . 1 . . . . . 68 GLU N . 27237 1 252 . 1 1 69 69 GLN H H 1 9.193 0.007 . 1 . . . . . 69 GLN H . 27237 1 253 . 1 1 69 69 GLN CA C 13 55.371 0.438 . 1 . . . . . 69 GLN CA . 27237 1 254 . 1 1 69 69 GLN CB C 13 32.499 0.492 . 1 . . . . . 69 GLN CB . 27237 1 255 . 1 1 69 69 GLN N N 15 123.942 0.156 . 1 . . . . . 69 GLN N . 27237 1 256 . 1 1 70 70 ARG H H 1 8.998 0.007 . 1 . . . . . 70 ARG H . 27237 1 257 . 1 1 70 70 ARG CA C 13 55.737 0.438 . 1 . . . . . 70 ARG CA . 27237 1 258 . 1 1 70 70 ARG CB C 13 32.138 0.492 . 1 . . . . . 70 ARG CB . 27237 1 259 . 1 1 70 70 ARG N N 15 126.566 0.156 . 1 . . . . . 70 ARG N . 27237 1 260 . 1 1 71 71 GLU H H 1 8.853 0.007 . 1 . . . . . 71 GLU H . 27237 1 261 . 1 1 71 71 GLU CA C 13 54.716 0.438 . 1 . . . . . 71 GLU CA . 27237 1 262 . 1 1 71 71 GLU CB C 13 32 0.492 . 1 . . . . . 71 GLU CB . 27237 1 263 . 1 1 71 71 GLU N N 15 123.913 0.156 . 1 . . . . . 71 GLU N . 27237 1 264 . 1 1 72 72 ASN H H 1 9.122 0.007 . 1 . . . . . 72 ASN H . 27237 1 265 . 1 1 72 72 ASN CA C 13 52.883 0.438 . 1 . . . . . 72 ASN CA . 27237 1 266 . 1 1 72 72 ASN CB C 13 36.883 0.492 . 1 . . . . . 72 ASN CB . 27237 1 267 . 1 1 72 72 ASN N N 15 127.519 0.156 . 1 . . . . . 72 ASN N . 27237 1 268 . 1 1 73 73 HIS H H 1 7.83 0.007 . 1 . . . . . 73 HIS H . 27237 1 269 . 1 1 73 73 HIS CA C 13 55.874 0.438 . 1 . . . . . 73 HIS CA . 27237 1 270 . 1 1 73 73 HIS CB C 13 30.092 0.492 . 1 . . . . . 73 HIS CB . 27237 1 271 . 1 1 73 73 HIS N N 15 122.571 0.156 . 1 . . . . . 73 HIS N . 27237 1 272 . 1 1 74 74 MET H H 1 8.273 0.007 . 1 . . . . . 74 MET H . 27237 1 273 . 1 1 74 74 MET CA C 13 54.445 0.438 . 1 . . . . . 74 MET CA . 27237 1 274 . 1 1 74 74 MET CB C 13 30.745 0.492 . 1 . . . . . 74 MET CB . 27237 1 275 . 1 1 74 74 MET N N 15 122.205 0.156 . 1 . . . . . 74 MET N . 27237 1 276 . 1 1 75 75 CYS CA C 13 55.649 0.438 . 1 . . . . . 75 CYS CA . 27237 1 277 . 1 1 75 75 CYS CB C 13 28.483 0.492 . 1 . . . . . 75 CYS CB . 27237 1 278 . 1 1 76 76 PHE H H 1 7.172 0.007 . 1 . . . . . 76 PHE H . 27237 1 279 . 1 1 76 76 PHE CA C 13 55.802 0.438 . 1 . . . . . 76 PHE CA . 27237 1 280 . 1 1 76 76 PHE CB C 13 42.404 0.492 . 1 . . . . . 76 PHE CB . 27237 1 281 . 1 1 76 76 PHE N N 15 117.437 0.156 . 1 . . . . . 76 PHE N . 27237 1 282 . 1 1 77 77 SER H H 1 7.786 0.007 . 1 . . . . . 77 SER H . 27237 1 283 . 1 1 77 77 SER CA C 13 56.226 0.438 . 1 . . . . . 77 SER CA . 27237 1 284 . 1 1 77 77 SER CB C 13 63.752 0.492 . 1 . . . . . 77 SER CB . 27237 1 285 . 1 1 77 77 SER N N 15 113.393 0.156 . 1 . . . . . 77 SER N . 27237 1 286 . 1 1 78 78 PRO CA C 13 64.461 0.438 . 1 . . . . . 78 PRO CA . 27237 1 287 . 1 1 78 78 PRO CB C 13 31.459 0.492 . 1 . . . . . 78 PRO CB . 27237 1 288 . 1 1 79 79 GLY H H 1 7.033 0.007 . 1 . . . . . 79 GLY H . 27237 1 289 . 1 1 79 79 GLY CA C 13 45.993 0.438 . 1 . . . . . 79 GLY CA . 27237 1 290 . 1 1 79 79 GLY N N 15 111.921 0.156 . 1 . . . . . 79 GLY N . 27237 1 291 . 1 1 80 80 SER H H 1 7.568 0.007 . 1 . . . . . 80 SER H . 27237 1 292 . 1 1 80 80 SER CA C 13 58.938 0.438 . 1 . . . . . 80 SER CA . 27237 1 293 . 1 1 80 80 SER CB C 13 65.056 0.492 . 1 . . . . . 80 SER CB . 27237 1 294 . 1 1 80 80 SER N N 15 114.455 0.156 . 1 . . . . . 80 SER N . 27237 1 295 . 1 1 81 81 GLU H H 1 8.679 0.007 . 1 . . . . . 81 GLU H . 27237 1 296 . 1 1 81 81 GLU CA C 13 56.825 0.438 . 1 . . . . . 81 GLU CA . 27237 1 297 . 1 1 81 81 GLU CB C 13 30.693 0.492 . 1 . . . . . 81 GLU CB . 27237 1 298 . 1 1 81 81 GLU N N 15 122.356 0.156 . 1 . . . . . 81 GLU N . 27237 1 299 . 1 1 82 82 VAL H H 1 9.025 0.007 . 1 . . . . . 82 VAL H . 27237 1 300 . 1 1 82 82 VAL CA C 13 60.336 0.438 . 1 . . . . . 82 VAL CA . 27237 1 301 . 1 1 82 82 VAL CB C 13 36.017 0.492 . 1 . . . . . 82 VAL CB . 27237 1 302 . 1 1 82 82 VAL N N 15 118.93 0.156 . 1 . . . . . 82 VAL N . 27237 1 303 . 1 1 83 83 LYS H H 1 6.812 0.007 . 1 . . . . . 83 LYS H . 27237 1 304 . 1 1 83 83 LYS CA C 13 55.744 0.438 . 1 . . . . . 83 LYS CA . 27237 1 305 . 1 1 83 83 LYS CB C 13 34.499 0.492 . 1 . . . . . 83 LYS CB . 27237 1 306 . 1 1 83 83 LYS N N 15 123.429 0.156 . 1 . . . . . 83 LYS N . 27237 1 307 . 1 1 84 84 ILE H H 1 8.601 0.007 . 1 . . . . . 84 ILE H . 27237 1 308 . 1 1 84 84 ILE CA C 13 59.748 0.438 . 1 . . . . . 84 ILE CA . 27237 1 309 . 1 1 84 84 ILE CB C 13 43.523 0.492 . 1 . . . . . 84 ILE CB . 27237 1 310 . 1 1 84 84 ILE N N 15 122.587 0.156 . 1 . . . . . 84 ILE N . 27237 1 311 . 1 1 85 85 THR H H 1 7.76 0.007 . 1 . . . . . 85 THR H . 27237 1 312 . 1 1 85 85 THR CA C 13 61.248 0.438 . 1 . . . . . 85 THR CA . 27237 1 313 . 1 1 85 85 THR CB C 13 71.109 0.492 . 1 . . . . . 85 THR CB . 27237 1 314 . 1 1 85 85 THR N N 15 121.883 0.156 . 1 . . . . . 85 THR N . 27237 1 315 . 1 1 86 86 ILE H H 1 9.395 0.007 . 1 . . . . . 86 ILE H . 27237 1 316 . 1 1 86 86 ILE CA C 13 61.041 0.438 . 1 . . . . . 86 ILE CA . 27237 1 317 . 1 1 86 86 ILE CB C 13 40.95 0.492 . 1 . . . . . 86 ILE CB . 27237 1 318 . 1 1 86 86 ILE N N 15 126.536 0.156 . 1 . . . . . 86 ILE N . 27237 1 319 . 1 1 87 87 THR H H 1 9.635 0.007 . 1 . . . . . 87 THR H . 27237 1 320 . 1 1 87 87 THR CA C 13 62.21 0.438 . 1 . . . . . 87 THR CA . 27237 1 321 . 1 1 87 87 THR CB C 13 70.45 0.492 . 1 . . . . . 87 THR CB . 27237 1 322 . 1 1 87 87 THR N N 15 126.218 0.156 . 1 . . . . . 87 THR N . 27237 1 323 . 1 1 88 88 PHE H H 1 8.614 0.007 . 1 . . . . . 88 PHE H . 27237 1 324 . 1 1 88 88 PHE CA C 13 54.136 0.438 . 1 . . . . . 88 PHE CA . 27237 1 325 . 1 1 88 88 PHE CB C 13 40.133 0.492 . 1 . . . . . 88 PHE CB . 27237 1 326 . 1 1 88 88 PHE N N 15 128.824 0.156 . 1 . . . . . 88 PHE N . 27237 1 327 . 1 1 89 89 GLN H H 1 8.468 0.007 . 1 . . . . . 89 GLN H . 27237 1 328 . 1 1 89 89 GLN CA C 13 54.433 0.438 . 1 . . . . . 89 GLN CA . 27237 1 329 . 1 1 89 89 GLN CB C 13 29.391 0.492 . 1 . . . . . 89 GLN CB . 27237 1 330 . 1 1 89 89 GLN N N 15 127.42 0.156 . 1 . . . . . 89 GLN N . 27237 1 331 . 1 1 90 90 ASP H H 1 7.031 0.007 . 1 . . . . . 90 ASP H . 27237 1 332 . 1 1 90 90 ASP CA C 13 58.463 0.438 . 1 . . . . . 90 ASP CA . 27237 1 333 . 1 1 90 90 ASP CB C 13 40.367 0.492 . 1 . . . . . 90 ASP CB . 27237 1 334 . 1 1 90 90 ASP N N 15 114.377 0.156 . 1 . . . . . 90 ASP N . 27237 1 335 . 1 1 91 91 LYS H H 1 8.082 0.007 . 1 . . . . . 91 LYS H . 27237 1 336 . 1 1 91 91 LYS CA C 13 56.656 0.438 . 1 . . . . . 91 LYS CA . 27237 1 337 . 1 1 91 91 LYS CB C 13 33.233 0.492 . 1 . . . . . 91 LYS CB . 27237 1 338 . 1 1 91 91 LYS N N 15 114.672 0.156 . 1 . . . . . 91 LYS N . 27237 1 339 . 1 1 92 92 ASP H H 1 7.231 0.007 . 1 . . . . . 92 ASP H . 27237 1 340 . 1 1 92 92 ASP CA C 13 53.294 0.438 . 1 . . . . . 92 ASP CA . 27237 1 341 . 1 1 92 92 ASP CB C 13 43.966 0.492 . 1 . . . . . 92 ASP CB . 27237 1 342 . 1 1 92 92 ASP N N 15 116.52 0.156 . 1 . . . . . 92 ASP N . 27237 1 343 . 1 1 93 93 PHE H H 1 9.252 0.007 . 1 . . . . . 93 PHE H . 27237 1 344 . 1 1 93 93 PHE CA C 13 57.28 0.438 . 1 . . . . . 93 PHE CA . 27237 1 345 . 1 1 93 93 PHE CB C 13 42.294 0.492 . 1 . . . . . 93 PHE CB . 27237 1 346 . 1 1 93 93 PHE N N 15 114.541 0.156 . 1 . . . . . 93 PHE N . 27237 1 347 . 1 1 94 94 LYS H H 1 8.885 0.007 . 1 . . . . . 94 LYS H . 27237 1 348 . 1 1 94 94 LYS CA C 13 54.39 0.438 . 1 . . . . . 94 LYS CA . 27237 1 349 . 1 1 94 94 LYS CB C 13 34.392 0.492 . 1 . . . . . 94 LYS CB . 27237 1 350 . 1 1 94 94 LYS N N 15 120.997 0.156 . 1 . . . . . 94 LYS N . 27237 1 351 . 1 1 95 95 VAL H H 1 9.609 0.007 . 1 . . . . . 95 VAL H . 27237 1 352 . 1 1 95 95 VAL CA C 13 61.011 0.438 . 1 . . . . . 95 VAL CA . 27237 1 353 . 1 1 95 95 VAL CB C 13 33.508 0.492 . 1 . . . . . 95 VAL CB . 27237 1 354 . 1 1 95 95 VAL N N 15 129.507 0.156 . 1 . . . . . 95 VAL N . 27237 1 355 . 1 1 96 96 THR H H 1 9.392 0.007 . 1 . . . . . 96 THR H . 27237 1 356 . 1 1 96 96 THR CA C 13 62.964 0.438 . 1 . . . . . 96 THR CA . 27237 1 357 . 1 1 96 96 THR CB C 13 69.413 0.492 . 1 . . . . . 96 THR CB . 27237 1 358 . 1 1 96 96 THR N N 15 123.799 0.156 . 1 . . . . . 96 THR N . 27237 1 359 . 1 1 97 97 LEU H H 1 8.967 0.007 . 1 . . . . . 97 LEU H . 27237 1 360 . 1 1 97 97 LEU CA C 13 53.46 0.438 . 1 . . . . . 97 LEU CA . 27237 1 361 . 1 1 97 97 LEU CB C 13 39.824 0.492 . 1 . . . . . 97 LEU CB . 27237 1 362 . 1 1 97 97 LEU N N 15 126.756 0.156 . 1 . . . . . 97 LEU N . 27237 1 363 . 1 1 98 98 PRO CA C 13 65.549 0.438 . 1 . . . . . 98 PRO CA . 27237 1 364 . 1 1 98 98 PRO CB C 13 32.101 0.492 . 1 . . . . . 98 PRO CB . 27237 1 365 . 1 1 99 99 ASP H H 1 7.55 0.007 . 1 . . . . . 99 ASP H . 27237 1 366 . 1 1 99 99 ASP CA C 13 53.063 0.438 . 1 . . . . . 99 ASP CA . 27237 1 367 . 1 1 99 99 ASP CB C 13 39.861 0.492 . 1 . . . . . 99 ASP CB . 27237 1 368 . 1 1 99 99 ASP N N 15 114.159 0.156 . 1 . . . . . 99 ASP N . 27237 1 369 . 1 1 100 100 GLY H H 1 8.324 0.007 . 1 . . . . . 100 GLY H . 27237 1 370 . 1 1 100 100 GLY CA C 13 44.814 0.438 . 1 . . . . . 100 GLY CA . 27237 1 371 . 1 1 100 100 GLY N N 15 109.049 0.156 . 1 . . . . . 100 GLY N . 27237 1 372 . 1 1 101 101 HIS H H 1 8.116 0.007 . 1 . . . . . 101 HIS H . 27237 1 373 . 1 1 101 101 HIS CA C 13 57.611 0.438 . 1 . . . . . 101 HIS CA . 27237 1 374 . 1 1 101 101 HIS CB C 13 31.416 0.492 . 1 . . . . . 101 HIS CB . 27237 1 375 . 1 1 101 101 HIS N N 15 122.261 0.156 . 1 . . . . . 101 HIS N . 27237 1 376 . 1 1 102 102 GLN H H 1 7.709 0.007 . 1 . . . . . 102 GLN H . 27237 1 377 . 1 1 102 102 GLN CA C 13 53.858 0.438 . 1 . . . . . 102 GLN CA . 27237 1 378 . 1 1 102 102 GLN CB C 13 31.921 0.492 . 1 . . . . . 102 GLN CB . 27237 1 379 . 1 1 102 102 GLN N N 15 123.699 0.156 . 1 . . . . . 102 GLN N . 27237 1 380 . 1 1 103 103 LEU H H 1 8.943 0.007 . 1 . . . . . 103 LEU H . 27237 1 381 . 1 1 103 103 LEU CA C 13 53.698 0.438 . 1 . . . . . 103 LEU CA . 27237 1 382 . 1 1 103 103 LEU CB C 13 44.831 0.492 . 1 . . . . . 103 LEU CB . 27237 1 383 . 1 1 103 103 LEU N N 15 122.482 0.156 . 1 . . . . . 103 LEU N . 27237 1 384 . 1 1 104 104 THR H H 1 8.864 0.007 . 1 . . . . . 104 THR H . 27237 1 385 . 1 1 104 104 THR CA C 13 61.242 0.438 . 1 . . . . . 104 THR CA . 27237 1 386 . 1 1 104 104 THR CB C 13 70.911 0.492 . 1 . . . . . 104 THR CB . 27237 1 387 . 1 1 104 104 THR N N 15 117.889 0.156 . 1 . . . . . 104 THR N . 27237 1 388 . 1 1 105 105 PHE H H 1 9.044 0.007 . 1 . . . . . 105 PHE H . 27237 1 389 . 1 1 105 105 PHE CA C 13 54.312 0.438 . 1 . . . . . 105 PHE CA . 27237 1 390 . 1 1 105 105 PHE CB C 13 43.626 0.492 . 1 . . . . . 105 PHE CB . 27237 1 391 . 1 1 105 105 PHE N N 15 127.308 0.156 . 1 . . . . . 105 PHE N . 27237 1 392 . 1 1 106 106 PRO CA C 13 62.713 0.438 . 1 . . . . . 106 PRO CA . 27237 1 393 . 1 1 106 106 PRO CB C 13 32.26 0.492 . 1 . . . . . 106 PRO CB . 27237 1 394 . 1 1 107 107 ASN H H 1 8.415 0.007 . 1 . . . . . 107 ASN H . 27237 1 395 . 1 1 107 107 ASN CA C 13 50.951 0.438 . 1 . . . . . 107 ASN CA . 27237 1 396 . 1 1 107 107 ASN CB C 13 35.716 0.492 . 1 . . . . . 107 ASN CB . 27237 1 397 . 1 1 107 107 ASN N N 15 118.484 0.156 . 1 . . . . . 107 ASN N . 27237 1 398 . 1 1 108 108 ARG H H 1 7.952 0.007 . 1 . . . . . 108 ARG H . 27237 1 399 . 1 1 108 108 ARG CA C 13 58.972 0.438 . 1 . . . . . 108 ARG CA . 27237 1 400 . 1 1 108 108 ARG CB C 13 31.533 0.492 . 1 . . . . . 108 ARG CB . 27237 1 401 . 1 1 108 108 ARG N N 15 123.261 0.156 . 1 . . . . . 108 ARG N . 27237 1 402 . 1 1 109 109 LEU H H 1 8.95 0.007 . 1 . . . . . 109 LEU H . 27237 1 403 . 1 1 109 109 LEU CA C 13 56.262 0.438 . 1 . . . . . 109 LEU CA . 27237 1 404 . 1 1 109 109 LEU CB C 13 41.138 0.492 . 1 . . . . . 109 LEU CB . 27237 1 405 . 1 1 109 109 LEU N N 15 115.124 0.156 . 1 . . . . . 109 LEU N . 27237 1 406 . 1 1 110 110 GLY H H 1 7.069 0.007 . 1 . . . . . 110 GLY H . 27237 1 407 . 1 1 110 110 GLY CA C 13 46.492 0.438 . 1 . . . . . 110 GLY CA . 27237 1 408 . 1 1 110 110 GLY N N 15 102.163 0.156 . 1 . . . . . 110 GLY N . 27237 1 409 . 1 1 111 111 HIS H H 1 7.124 0.007 . 1 . . . . . 111 HIS H . 27237 1 410 . 1 1 111 111 HIS CA C 13 59.544 0.438 . 1 . . . . . 111 HIS CA . 27237 1 411 . 1 1 111 111 HIS CB C 13 32.43 0.492 . 1 . . . . . 111 HIS CB . 27237 1 412 . 1 1 111 111 HIS N N 15 117.177 0.156 . 1 . . . . . 111 HIS N . 27237 1 413 . 1 1 112 112 ASN H H 1 8.53 0.007 . 1 . . . . . 112 ASN H . 27237 1 414 . 1 1 112 112 ASN CA C 13 52.486 0.438 . 1 . . . . . 112 ASN CA . 27237 1 415 . 1 1 112 112 ASN CB C 13 38.897 0.492 . 1 . . . . . 112 ASN CB . 27237 1 416 . 1 1 112 112 ASN N N 15 116.235 0.156 . 1 . . . . . 112 ASN N . 27237 1 417 . 1 1 113 113 GLN H H 1 7.45 0.007 . 1 . . . . . 113 GLN H . 27237 1 418 . 1 1 113 113 GLN CA C 13 55.377 0.438 . 1 . . . . . 113 GLN CA . 27237 1 419 . 1 1 113 113 GLN CB C 13 32.092 0.492 . 1 . . . . . 113 GLN CB . 27237 1 420 . 1 1 113 113 GLN N N 15 114.767 0.156 . 1 . . . . . 113 GLN N . 27237 1 421 . 1 1 114 114 LEU H H 1 8.618 0.007 . 1 . . . . . 114 LEU H . 27237 1 422 . 1 1 114 114 LEU CA C 13 54.065 0.438 . 1 . . . . . 114 LEU CA . 27237 1 423 . 1 1 114 114 LEU CB C 13 43.434 0.492 . 1 . . . . . 114 LEU CB . 27237 1 424 . 1 1 114 114 LEU N N 15 121.17 0.156 . 1 . . . . . 114 LEU N . 27237 1 425 . 1 1 115 115 HIS H H 1 7.352 0.007 . 1 . . . . . 115 HIS H . 27237 1 426 . 1 1 115 115 HIS CA C 13 56.627 0.438 . 1 . . . . . 115 HIS CA . 27237 1 427 . 1 1 115 115 HIS CB C 13 34.219 0.492 . 1 . . . . . 115 HIS CB . 27237 1 428 . 1 1 115 115 HIS N N 15 118.3 0.156 . 1 . . . . . 115 HIS N . 27237 1 429 . 1 1 116 116 TYR H H 1 8.055 0.007 . 1 . . . . . 116 TYR H . 27237 1 430 . 1 1 116 116 TYR CA C 13 56.811 0.438 . 1 . . . . . 116 TYR CA . 27237 1 431 . 1 1 116 116 TYR CB C 13 42.266 0.492 . 1 . . . . . 116 TYR CB . 27237 1 432 . 1 1 116 116 TYR N N 15 120.8 0.156 . 1 . . . . . 116 TYR N . 27237 1 433 . 1 1 117 117 LEU H H 1 8.063 0.007 . 1 . . . . . 117 LEU H . 27237 1 434 . 1 1 117 117 LEU CA C 13 52.461 0.438 . 1 . . . . . 117 LEU CA . 27237 1 435 . 1 1 117 117 LEU CB C 13 47.051 0.492 . 1 . . . . . 117 LEU CB . 27237 1 436 . 1 1 117 117 LEU N N 15 129.357 0.156 . 1 . . . . . 117 LEU N . 27237 1 437 . 1 1 118 118 SER H H 1 9.075 0.007 . 1 . . . . . 118 SER H . 27237 1 438 . 1 1 118 118 SER CA C 13 56.655 0.438 . 1 . . . . . 118 SER CA . 27237 1 439 . 1 1 118 118 SER CB C 13 66.471 0.492 . 1 . . . . . 118 SER CB . 27237 1 440 . 1 1 118 118 SER N N 15 119.018 0.156 . 1 . . . . . 118 SER N . 27237 1 441 . 1 1 119 119 MET H H 1 8.553 0.007 . 1 . . . . . 119 MET H . 27237 1 442 . 1 1 119 119 MET CA C 13 54.877 0.438 . 1 . . . . . 119 MET CA . 27237 1 443 . 1 1 119 119 MET CB C 13 38.333 0.492 . 1 . . . . . 119 MET CB . 27237 1 444 . 1 1 119 119 MET N N 15 119.511 0.156 . 1 . . . . . 119 MET N . 27237 1 445 . 1 1 120 120 GLY H H 1 8.812 0.007 . 1 . . . . . 120 GLY H . 27237 1 446 . 1 1 120 120 GLY CA C 13 45.13 0.438 . 1 . . . . . 120 GLY CA . 27237 1 447 . 1 1 120 120 GLY N N 15 109.185 0.156 . 1 . . . . . 120 GLY N . 27237 1 448 . 1 1 121 121 GLY H H 1 8.964 0.007 . 1 . . . . . 121 GLY H . 27237 1 449 . 1 1 121 121 GLY CA C 13 46.505 0.438 . 1 . . . . . 121 GLY CA . 27237 1 450 . 1 1 121 121 GLY N N 15 110.155 0.156 . 1 . . . . . 121 GLY N . 27237 1 451 . 1 1 122 122 LEU H H 1 7.133 0.007 . 1 . . . . . 122 LEU H . 27237 1 452 . 1 1 122 122 LEU CA C 13 53.16 0.438 . 1 . . . . . 122 LEU CA . 27237 1 453 . 1 1 122 122 LEU CB C 13 46.033 0.492 . 1 . . . . . 122 LEU CB . 27237 1 454 . 1 1 122 122 LEU N N 15 115.704 0.156 . 1 . . . . . 122 LEU N . 27237 1 455 . 1 1 123 123 GLN H H 1 8.902 0.007 . 1 . . . . . 123 GLN H . 27237 1 456 . 1 1 123 123 GLN CA C 13 54.399 0.438 . 1 . . . . . 123 GLN CA . 27237 1 457 . 1 1 123 123 GLN CB C 13 29.941 0.492 . 1 . . . . . 123 GLN CB . 27237 1 458 . 1 1 123 123 GLN N N 15 124.353 0.156 . 1 . . . . . 123 GLN N . 27237 1 459 . 1 1 124 124 ILE H H 1 9.253 0.007 . 1 . . . . . 124 ILE H . 27237 1 460 . 1 1 124 124 ILE CA C 13 60.778 0.438 . 1 . . . . . 124 ILE CA . 27237 1 461 . 1 1 124 124 ILE CB C 13 37.656 0.492 . 1 . . . . . 124 ILE CB . 27237 1 462 . 1 1 124 124 ILE N N 15 129.882 0.156 . 1 . . . . . 124 ILE N . 27237 1 463 . 1 1 125 125 SER H H 1 9.21 0.007 . 1 . . . . . 125 SER H . 27237 1 464 . 1 1 125 125 SER CA C 13 59.14 0.438 . 1 . . . . . 125 SER CA . 27237 1 465 . 1 1 125 125 SER CB C 13 63.923 0.492 . 1 . . . . . 125 SER CB . 27237 1 466 . 1 1 125 125 SER N N 15 123.497 0.156 . 1 . . . . . 125 SER N . 27237 1 467 . 1 1 126 126 SER H H 1 8.023 0.007 . 1 . . . . . 126 SER H . 27237 1 468 . 1 1 126 126 SER CA C 13 58.345 0.438 . 1 . . . . . 126 SER CA . 27237 1 469 . 1 1 126 126 SER CB C 13 64.917 0.492 . 1 . . . . . 126 SER CB . 27237 1 470 . 1 1 126 126 SER N N 15 114.135 0.156 . 1 . . . . . 126 SER N . 27237 1 471 . 1 1 127 127 PHE H H 1 8.287 0.007 . 1 . . . . . 127 PHE H . 27237 1 472 . 1 1 127 127 PHE CA C 13 56.524 0.438 . 1 . . . . . 127 PHE CA . 27237 1 473 . 1 1 127 127 PHE CB C 13 42.169 0.492 . 1 . . . . . 127 PHE CB . 27237 1 474 . 1 1 127 127 PHE N N 15 121.151 0.156 . 1 . . . . . 127 PHE N . 27237 1 475 . 1 1 128 128 LYS H H 1 8.35 0.007 . 1 . . . . . 128 LYS H . 27237 1 476 . 1 1 128 128 LYS CA C 13 55.084 0.438 . 1 . . . . . 128 LYS CA . 27237 1 477 . 1 1 128 128 LYS CB C 13 36.735 0.492 . 1 . . . . . 128 LYS CB . 27237 1 478 . 1 1 128 128 LYS N N 15 123.149 0.156 . 1 . . . . . 128 LYS N . 27237 1 479 . 1 1 129 129 LEU H H 1 8.598 0.007 . 1 . . . . . 129 LEU H . 27237 1 480 . 1 1 129 129 LEU CA C 13 53.978 0.438 . 1 . . . . . 129 LEU CA . 27237 1 481 . 1 1 129 129 LEU CB C 13 43.841 0.492 . 1 . . . . . 129 LEU CB . 27237 1 482 . 1 1 129 129 LEU N N 15 127.004 0.156 . 1 . . . . . 129 LEU N . 27237 1 483 . 1 1 130 130 GLU H H 1 8.996 0.007 . 1 . . . . . 130 GLU H . 27237 1 484 . 1 1 130 130 GLU CA C 13 57.683 0.438 . 1 . . . . . 130 GLU CA . 27237 1 485 . 1 1 130 130 GLU CB C 13 32.888 0.492 . 1 . . . . . 130 GLU CB . 27237 1 486 . 1 1 130 130 GLU N N 15 129.657 0.156 . 1 . . . . . 130 GLU N . 27237 1 stop_ save_