data_51756 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51756 _Entry.Title ; Oct4_aa1-145_tev ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-02 _Entry.Accession_date 2023-01-02 _Entry.Last_release_date 2023-01-02 _Entry.Original_release_date 2023-01-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone assignment of human Oct4_aa1-145 (with tev site ENLYFQ in C-terminal)' _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 Francois-Xavier Theillet . . . 0000-0002-3264-210X 51756 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51756 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 379 51756 '15N chemical shifts' 120 51756 '1H chemical shifts' 120 51756 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 . . 2023-09-12 2023-01-02 update author 'add time-domain data sets' 51756 1 . . 2023-01-05 2023-01-02 original author 'original release' 51756 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51758 'human Oct4_aa286-360 (with tev site ENLYFQ in C-terminal)' 51756 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51756 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of Oct4, Sox2, Nanog and Esrrb disordered domains, and a method to identify their phospho-dependent binding partners. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'C. R. Chim.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Francois-Xavier Theillet . . . . 51756 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 51756 1 IDR 51756 1 Pluripotency 51756 1 'Transcription factor' 51756 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51756 _Assembly.ID 1 _Assembly.Name Oct4_aa1-145_tev _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Oct4_aa1-145_tev 1 $entity_1 . . yes native no no . . . 51756 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Pluripotency transcription factor' 51756 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51756 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GMAGHLASDFAFSPPPGGGG DGPGGPEPGWVDPRTWLSFQ GPPGGPGIGPGVGPGSEVWG IPPCPPPYEFCGGMAYCGPQ VGVGLVPQGGLETSQPEGEA GVGVESNSDGASPEPCTVTP GAVKLEKEKLEQNPEESQDI KALQKENLYFQ ; _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 151 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Pluripotency transcription factor' 51756 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 0 GLY . 51756 1 2 1 MET . 51756 1 3 2 ALA . 51756 1 4 3 GLY . 51756 1 5 4 HIS . 51756 1 6 5 LEU . 51756 1 7 6 ALA . 51756 1 8 7 SER . 51756 1 9 8 ASP . 51756 1 10 9 PHE . 51756 1 11 10 ALA . 51756 1 12 11 PHE . 51756 1 13 12 SER . 51756 1 14 13 PRO . 51756 1 15 14 PRO . 51756 1 16 15 PRO . 51756 1 17 16 GLY . 51756 1 18 17 GLY . 51756 1 19 18 GLY . 51756 1 20 19 GLY . 51756 1 21 20 ASP . 51756 1 22 21 GLY . 51756 1 23 22 PRO . 51756 1 24 23 GLY . 51756 1 25 24 GLY . 51756 1 26 25 PRO . 51756 1 27 26 GLU . 51756 1 28 27 PRO . 51756 1 29 28 GLY . 51756 1 30 29 TRP . 51756 1 31 30 VAL . 51756 1 32 31 ASP . 51756 1 33 32 PRO . 51756 1 34 33 ARG . 51756 1 35 34 THR . 51756 1 36 35 TRP . 51756 1 37 36 LEU . 51756 1 38 37 SER . 51756 1 39 38 PHE . 51756 1 40 39 GLN . 51756 1 41 40 GLY . 51756 1 42 41 PRO . 51756 1 43 42 PRO . 51756 1 44 43 GLY . 51756 1 45 44 GLY . 51756 1 46 45 PRO . 51756 1 47 46 GLY . 51756 1 48 47 ILE . 51756 1 49 48 GLY . 51756 1 50 49 PRO . 51756 1 51 50 GLY . 51756 1 52 51 VAL . 51756 1 53 52 GLY . 51756 1 54 53 PRO . 51756 1 55 54 GLY . 51756 1 56 55 SER . 51756 1 57 56 GLU . 51756 1 58 57 VAL . 51756 1 59 58 TRP . 51756 1 60 59 GLY . 51756 1 61 60 ILE . 51756 1 62 61 PRO . 51756 1 63 62 PRO . 51756 1 64 63 CYS . 51756 1 65 64 PRO . 51756 1 66 65 PRO . 51756 1 67 66 PRO . 51756 1 68 67 TYR . 51756 1 69 68 GLU . 51756 1 70 69 PHE . 51756 1 71 70 CYS . 51756 1 72 71 GLY . 51756 1 73 72 GLY . 51756 1 74 73 MET . 51756 1 75 74 ALA . 51756 1 76 75 TYR . 51756 1 77 76 CYS . 51756 1 78 77 GLY . 51756 1 79 78 PRO . 51756 1 80 79 GLN . 51756 1 81 80 VAL . 51756 1 82 81 GLY . 51756 1 83 82 VAL . 51756 1 84 83 GLY . 51756 1 85 84 LEU . 51756 1 86 85 VAL . 51756 1 87 86 PRO . 51756 1 88 87 GLN . 51756 1 89 88 GLY . 51756 1 90 89 GLY . 51756 1 91 90 LEU . 51756 1 92 91 GLU . 51756 1 93 92 THR . 51756 1 94 93 SER . 51756 1 95 94 GLN . 51756 1 96 95 PRO . 51756 1 97 96 GLU . 51756 1 98 97 GLY . 51756 1 99 98 GLU . 51756 1 100 99 ALA . 51756 1 101 100 GLY . 51756 1 102 101 VAL . 51756 1 103 102 GLY . 51756 1 104 103 VAL . 51756 1 105 104 GLU . 51756 1 106 105 SER . 51756 1 107 106 ASN . 51756 1 108 107 SER . 51756 1 109 108 ASP . 51756 1 110 109 GLY . 51756 1 111 110 ALA . 51756 1 112 111 SER . 51756 1 113 112 PRO . 51756 1 114 113 GLU . 51756 1 115 114 PRO . 51756 1 116 115 CYS . 51756 1 117 116 THR . 51756 1 118 117 VAL . 51756 1 119 118 THR . 51756 1 120 119 PRO . 51756 1 121 120 GLY . 51756 1 122 121 ALA . 51756 1 123 122 VAL . 51756 1 124 123 LYS . 51756 1 125 124 LEU . 51756 1 126 125 GLU . 51756 1 127 126 LYS . 51756 1 128 127 GLU . 51756 1 129 128 LYS . 51756 1 130 129 LEU . 51756 1 131 130 GLU . 51756 1 132 131 GLN . 51756 1 133 132 ASN . 51756 1 134 133 PRO . 51756 1 135 134 GLU . 51756 1 136 135 GLU . 51756 1 137 136 SER . 51756 1 138 137 GLN . 51756 1 139 138 ASP . 51756 1 140 139 ILE . 51756 1 141 140 LYS . 51756 1 142 141 ALA . 51756 1 143 142 LEU . 51756 1 144 143 GLN . 51756 1 145 144 LYS . 51756 1 146 145 GLU . 51756 1 147 146 ASN . 51756 1 148 147 LEU . 51756 1 149 148 TYR . 51756 1 150 149 PHE . 51756 1 151 150 GLN . 51756 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 51756 1 . MET 2 2 51756 1 . ALA 3 3 51756 1 . GLY 4 4 51756 1 . HIS 5 5 51756 1 . LEU 6 6 51756 1 . ALA 7 7 51756 1 . SER 8 8 51756 1 . ASP 9 9 51756 1 . PHE 10 10 51756 1 . ALA 11 11 51756 1 . PHE 12 12 51756 1 . SER 13 13 51756 1 . PRO 14 14 51756 1 . PRO 15 15 51756 1 . PRO 16 16 51756 1 . GLY 17 17 51756 1 . GLY 18 18 51756 1 . GLY 19 19 51756 1 . GLY 20 20 51756 1 . ASP 21 21 51756 1 . GLY 22 22 51756 1 . PRO 23 23 51756 1 . GLY 24 24 51756 1 . GLY 25 25 51756 1 . PRO 26 26 51756 1 . GLU 27 27 51756 1 . PRO 28 28 51756 1 . GLY 29 29 51756 1 . TRP 30 30 51756 1 . VAL 31 31 51756 1 . ASP 32 32 51756 1 . PRO 33 33 51756 1 . ARG 34 34 51756 1 . THR 35 35 51756 1 . TRP 36 36 51756 1 . LEU 37 37 51756 1 . SER 38 38 51756 1 . PHE 39 39 51756 1 . GLN 40 40 51756 1 . GLY 41 41 51756 1 . PRO 42 42 51756 1 . PRO 43 43 51756 1 . GLY 44 44 51756 1 . GLY 45 45 51756 1 . PRO 46 46 51756 1 . GLY 47 47 51756 1 . ILE 48 48 51756 1 . GLY 49 49 51756 1 . PRO 50 50 51756 1 . GLY 51 51 51756 1 . VAL 52 52 51756 1 . GLY 53 53 51756 1 . PRO 54 54 51756 1 . GLY 55 55 51756 1 . SER 56 56 51756 1 . GLU 57 57 51756 1 . VAL 58 58 51756 1 . TRP 59 59 51756 1 . GLY 60 60 51756 1 . ILE 61 61 51756 1 . PRO 62 62 51756 1 . PRO 63 63 51756 1 . CYS 64 64 51756 1 . PRO 65 65 51756 1 . PRO 66 66 51756 1 . PRO 67 67 51756 1 . TYR 68 68 51756 1 . GLU 69 69 51756 1 . PHE 70 70 51756 1 . CYS 71 71 51756 1 . GLY 72 72 51756 1 . GLY 73 73 51756 1 . MET 74 74 51756 1 . ALA 75 75 51756 1 . TYR 76 76 51756 1 . CYS 77 77 51756 1 . GLY 78 78 51756 1 . PRO 79 79 51756 1 . GLN 80 80 51756 1 . VAL 81 81 51756 1 . GLY 82 82 51756 1 . VAL 83 83 51756 1 . GLY 84 84 51756 1 . LEU 85 85 51756 1 . VAL 86 86 51756 1 . PRO 87 87 51756 1 . GLN 88 88 51756 1 . GLY 89 89 51756 1 . GLY 90 90 51756 1 . LEU 91 91 51756 1 . GLU 92 92 51756 1 . THR 93 93 51756 1 . SER 94 94 51756 1 . GLN 95 95 51756 1 . PRO 96 96 51756 1 . GLU 97 97 51756 1 . GLY 98 98 51756 1 . GLU 99 99 51756 1 . ALA 100 100 51756 1 . GLY 101 101 51756 1 . VAL 102 102 51756 1 . GLY 103 103 51756 1 . VAL 104 104 51756 1 . GLU 105 105 51756 1 . SER 106 106 51756 1 . ASN 107 107 51756 1 . SER 108 108 51756 1 . ASP 109 109 51756 1 . GLY 110 110 51756 1 . ALA 111 111 51756 1 . SER 112 112 51756 1 . PRO 113 113 51756 1 . GLU 114 114 51756 1 . PRO 115 115 51756 1 . CYS 116 116 51756 1 . THR 117 117 51756 1 . VAL 118 118 51756 1 . THR 119 119 51756 1 . PRO 120 120 51756 1 . GLY 121 121 51756 1 . ALA 122 122 51756 1 . VAL 123 123 51756 1 . LYS 124 124 51756 1 . LEU 125 125 51756 1 . GLU 126 126 51756 1 . LYS 127 127 51756 1 . GLU 128 128 51756 1 . LYS 129 129 51756 1 . LEU 130 130 51756 1 . GLU 131 131 51756 1 . GLN 132 132 51756 1 . ASN 133 133 51756 1 . PRO 134 134 51756 1 . GLU 135 135 51756 1 . GLU 136 136 51756 1 . SER 137 137 51756 1 . GLN 138 138 51756 1 . ASP 139 139 51756 1 . ILE 140 140 51756 1 . LYS 141 141 51756 1 . ALA 142 142 51756 1 . LEU 143 143 51756 1 . GLN 144 144 51756 1 . LYS 145 145 51756 1 . GLU 146 146 51756 1 . ASN 147 147 51756 1 . LEU 148 148 51756 1 . TYR 149 149 51756 1 . PHE 150 150 51756 1 . GLN 151 151 51756 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51756 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51756 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51756 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 (DE3)star . plasmid . . pET-41b(+) . . . 51756 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51756 _Sample.ID 1 _Sample.Name Oc4_aa1-145_tev _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 600 . . uM 100 . . . 51756 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 51756 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51756 1 4 ethanol 'natural abundance' . . . . . . 1 . . % . . . . 51756 1 5 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 51756 1 6 TCEP 'natural abundance' . . . . . . 4 . . mM . . . . 51756 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 51756 _Sample_condition_list.ID 1 _Sample_condition_list.Name Oct4_aa1-145_tev _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.06 . M 51756 1 pH 6.8 . pH 51756 1 pressure 1 . atm 51756 1 temperature 283 . K 51756 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51756 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51756 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51756 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51756 2 processing . 51756 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51756 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600-Saclay _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51756 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 4 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 6 '3D H(NCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51756 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 111.zip . 'Time-domain (raw spectral data)' . . 51756 1 2 '2D 1H-15N HSQC' 112.zip . 'Time-domain (raw spectral data)' . . 51756 1 3 '3D HNCO' 122.zip . 'Time-domain (raw spectral data)' . . 51756 1 4 '3D HN(CA)CO' 124.zip . 'Time-domain (raw spectral data)' . . 51756 1 5 '3D HNCACB' 1250.zip . 'Time-domain (raw spectral data)' . . 51756 1 6 '3D H(NCA)NH' 127.zip . 'Time-domain (raw spectral data)' . . 51756 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51756 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Oc4_aa1-145_tev _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 -0.23 internal indirect . . . . . . 51756 1 H 1 DSS 'methyl protons' . . . . ppm -0.23 internal direct 1.000000000 . . . . . 51756 1 N 15 DSS 'methyl protons' . . . . ppm -0.23 internal indirect . . . . . . 51756 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51756 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Oc4_aa1-145_tev _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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 'Spectral resolution' _Assigned_chem_shift_list.Details '0.05 for CO, 0.2 for CA-CB' _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 3 '3D HNCO' . . . 51756 1 5 '3D HNCACB' . . . 51756 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51756 1 2 $software_2 . . 51756 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 MET C C 13 175.7931985 0 . 1 . . . . . 1 MET C . 51756 1 2 . 1 . 1 2 2 MET CA C 13 55.26959825 0 . 1 . . . . . 1 MET CA . 51756 1 3 . 1 . 1 2 2 MET CB C 13 32.9954399 0 . 1 . . . . . 1 MET CB . 51756 1 4 . 1 . 1 3 3 ALA H H 1 8.381282465 0.00102649793 . 1 . . . . . 2 ALA H . 51756 1 5 . 1 . 1 3 3 ALA C C 13 177.9423984 0 . 1 . . . . . 2 ALA C . 51756 1 6 . 1 . 1 3 3 ALA CA C 13 52.45324284 0 . 1 . . . . . 2 ALA CA . 51756 1 7 . 1 . 1 3 3 ALA CB C 13 18.87455995 0 . 1 . . . . . 2 ALA CB . 51756 1 8 . 1 . 1 3 3 ALA N N 15 125.7730662 0.005987859712 . 1 . . . . . 2 ALA N . 51756 1 9 . 1 . 1 4 4 GLY H H 1 8.258226871 0.00100419458 . 1 . . . . . 3 GLY H . 51756 1 10 . 1 . 1 4 4 GLY C C 13 173.6620591 0 . 1 . . . . . 3 GLY C . 51756 1 11 . 1 . 1 4 4 GLY CA C 13 44.94975318 0 . 1 . . . . . 3 GLY CA . 51756 1 12 . 1 . 1 4 4 GLY N N 15 108.3640054 0.0080335567 . 1 . . . . . 3 GLY N . 51756 1 13 . 1 . 1 5 5 HIS H H 1 8.07156374 0.001669515273 . 1 . . . . . 4 HIS H . 51756 1 14 . 1 . 1 5 5 HIS C C 13 174.5717339 0 . 1 . . . . . 4 HIS C . 51756 1 15 . 1 . 1 5 5 HIS CA C 13 55.57983377 0 . 1 . . . . . 4 HIS CA . 51756 1 16 . 1 . 1 5 5 HIS CB C 13 29.86751531 0 . 1 . . . . . 4 HIS CB . 51756 1 17 . 1 . 1 5 5 HIS N N 15 118.4584348 0.003709407679 . 1 . . . . . 4 HIS N . 51756 1 18 . 1 . 1 6 6 LEU H H 1 8.163646277 0.005893066562 . 1 . . . . . 5 LEU H . 51756 1 19 . 1 . 1 6 6 LEU C C 13 177.1393372 0 . 1 . . . . . 5 LEU C . 51756 1 20 . 1 . 1 6 6 LEU CA C 13 54.55658674 0 . 1 . . . . . 5 LEU CA . 51756 1 21 . 1 . 1 6 6 LEU CB C 13 42.33211691 0 . 1 . . . . . 5 LEU CB . 51756 1 22 . 1 . 1 6 6 LEU N N 15 123.6732324 0.006739849782 . 1 . . . . . 5 LEU N . 51756 1 23 . 1 . 1 7 7 ALA H H 1 8.256883139 0.0003395375019 . 1 . . . . . 6 ALA H . 51756 1 24 . 1 . 1 7 7 ALA C C 13 177.9389368 0 . 1 . . . . . 6 ALA C . 51756 1 25 . 1 . 1 7 7 ALA CA C 13 52.84153751 0 . 1 . . . . . 6 ALA CA . 51756 1 26 . 1 . 1 7 7 ALA CB C 13 18.77394454 0 . 1 . . . . . 6 ALA CB . 51756 1 27 . 1 . 1 7 7 ALA N N 15 124.8741236 0.0002510501222 . 1 . . . . . 6 ALA N . 51756 1 28 . 1 . 1 8 8 SER H H 1 7.959995756 0.002889828638 . 1 . . . . . 7 SER H . 51756 1 29 . 1 . 1 8 8 SER C C 13 174.251894 0 . 1 . . . . . 7 SER C . 51756 1 30 . 1 . 1 8 8 SER CA C 13 58.33716548 0 . 1 . . . . . 7 SER CA . 51756 1 31 . 1 . 1 8 8 SER CB C 13 63.30335635 0 . 1 . . . . . 7 SER CB . 51756 1 32 . 1 . 1 8 8 SER N N 15 113.212879 0.007455861913 . 1 . . . . . 7 SER N . 51756 1 33 . 1 . 1 9 9 ASP H H 1 7.959295618 0.004338654411 . 1 . . . . . 8 ASP H . 51756 1 34 . 1 . 1 9 9 ASP C C 13 175.816526 0 . 1 . . . . . 8 ASP C . 51756 1 35 . 1 . 1 9 9 ASP CA C 13 54.37485197 0 . 1 . . . . . 8 ASP CA . 51756 1 36 . 1 . 1 9 9 ASP CB C 13 40.62232341 0 . 1 . . . . . 8 ASP CB . 51756 1 37 . 1 . 1 9 9 ASP N N 15 121.7709429 0.006656666403 . 1 . . . . . 8 ASP N . 51756 1 38 . 1 . 1 10 10 PHE H H 1 7.804388274 0.00140371905 . 1 . . . . . 9 PHE H . 51756 1 39 . 1 . 1 10 10 PHE C C 13 175.1209856 0 . 1 . . . . . 9 PHE C . 51756 1 40 . 1 . 1 10 10 PHE CA C 13 57.63097038 0 . 1 . . . . . 9 PHE CA . 51756 1 41 . 1 . 1 10 10 PHE CB C 13 39.23464967 0 . 1 . . . . . 9 PHE CB . 51756 1 42 . 1 . 1 10 10 PHE N N 15 119.8887746 0.01070208712 . 1 . . . . . 9 PHE N . 51756 1 43 . 1 . 1 11 11 ALA H H 1 7.843282451 0.00152994824 . 1 . . . . . 10 ALA H . 51756 1 44 . 1 . 1 11 11 ALA C C 13 176.6732282 0 . 1 . . . . . 10 ALA C . 51756 1 45 . 1 . 1 11 11 ALA CA C 13 52.10356271 0 . 1 . . . . . 10 ALA CA . 51756 1 46 . 1 . 1 11 11 ALA CB C 13 19.00531692 0 . 1 . . . . . 10 ALA CB . 51756 1 47 . 1 . 1 11 11 ALA N N 15 124.8331843 0.00007863 . 1 . . . . . 10 ALA N . 51756 1 48 . 1 . 1 12 12 PHE H H 1 7.879504581 0.001171575922 . 1 . . . . . 11 PHE H . 51756 1 49 . 1 . 1 12 12 PHE C C 13 175.0827215 0 . 1 . . . . . 11 PHE C . 51756 1 50 . 1 . 1 12 12 PHE CA C 13 57.5132254 0 . 1 . . . . . 11 PHE CA . 51756 1 51 . 1 . 1 12 12 PHE CB C 13 39.53462942 0 . 1 . . . . . 11 PHE CB . 51756 1 52 . 1 . 1 12 12 PHE N N 15 119.4431742 0.005009229883 . 1 . . . . . 11 PHE N . 51756 1 53 . 1 . 1 13 13 SER H H 1 7.90936076 0.001097101783 . 1 . . . . . 12 SER H . 51756 1 54 . 1 . 1 13 13 SER C C 13 171.0810302 0 . 1 . . . . . 12 SER C . 51756 1 55 . 1 . 1 13 13 SER CA C 13 55.51091651 0 . 1 . . . . . 12 SER CA . 51756 1 56 . 1 . 1 13 13 SER CB C 13 63.20054675 0 . 1 . . . . . 12 SER CB . 51756 1 57 . 1 . 1 13 13 SER N N 15 119.6752399 0.00872034893 . 1 . . . . . 12 SER N . 51756 1 58 . 1 . 1 16 16 PRO C C 13 177.5465547 0 . 1 . . . . . 15 PRO C . 51756 1 59 . 1 . 1 16 16 PRO CA C 13 63.250948 0 . 1 . . . . . 15 PRO CA . 51756 1 60 . 1 . 1 16 16 PRO CB C 13 31.78565435 0 . 1 . . . . . 15 PRO CB . 51756 1 61 . 1 . 1 17 17 GLY H H 1 8.396115414 0.001809028542 . 1 . . . . . 16 GLY H . 51756 1 62 . 1 . 1 17 17 GLY C C 13 174.7167166 0 . 1 . . . . . 16 GLY C . 51756 1 63 . 1 . 1 17 17 GLY CA C 13 45.06464612 0 . 1 . . . . . 16 GLY CA . 51756 1 64 . 1 . 1 17 17 GLY N N 15 109.4905633 0.006135871775 . 1 . . . . . 16 GLY N . 51756 1 65 . 1 . 1 18 18 GLY H H 1 8.150135328 0.000961956642 . 1 . . . . . 17 GLY H . 51756 1 66 . 1 . 1 18 18 GLY C C 13 174.5843368 0 . 1 . . . . . 17 GLY C . 51756 1 67 . 1 . 1 18 18 GLY CA C 13 45.02981095 0 . 1 . . . . . 17 GLY CA . 51756 1 68 . 1 . 1 18 18 GLY N N 15 108.5620014 0.007231193983 . 1 . . . . . 17 GLY N . 51756 1 69 . 1 . 1 19 19 GLY H H 1 8.256641818 0.001391251303 . 1 . . . . . 18 GLY H . 51756 1 70 . 1 . 1 19 19 GLY C C 13 174.5599142 0 . 1 . . . . . 18 GLY C . 51756 1 71 . 1 . 1 19 19 GLY CA C 13 45.02981095 0 . 1 . . . . . 18 GLY CA . 51756 1 72 . 1 . 1 19 19 GLY N N 15 108.5862571 0.00356739849 . 1 . . . . . 18 GLY N . 51756 1 73 . 1 . 1 20 20 GLY H H 1 8.194980408 0.001306894317 . 1 . . . . . 19 GLY H . 51756 1 74 . 1 . 1 20 20 GLY C C 13 173.729545 0 . 1 . . . . . 19 GLY C . 51756 1 75 . 1 . 1 20 20 GLY CA C 13 44.93417313 0 . 1 . . . . . 19 GLY CA . 51756 1 76 . 1 . 1 20 20 GLY N N 15 108.8368393 0.007669839467 . 1 . . . . . 19 GLY N . 51756 1 77 . 1 . 1 21 21 ASP H H 1 8.173340665 0.003530711461 . 1 . . . . . 20 ASP H . 51756 1 78 . 1 . 1 21 21 ASP C C 13 176.2206525 0 . 1 . . . . . 20 ASP C . 51756 1 79 . 1 . 1 21 21 ASP CA C 13 54.01340523 0 . 1 . . . . . 20 ASP CA . 51756 1 80 . 1 . 1 21 21 ASP CB C 13 41.10558129 0 . 1 . . . . . 20 ASP CB . 51756 1 81 . 1 . 1 21 21 ASP N N 15 119.9337282 0.001935820739 . 1 . . . . . 20 ASP N . 51756 1 82 . 1 . 1 22 22 GLY H H 1 8.037572616 0.001671097115 . 1 . . . . . 21 GLY H . 51756 1 83 . 1 . 1 22 22 GLY C C 13 171.9466936 0 . 1 . . . . . 21 GLY C . 51756 1 84 . 1 . 1 22 22 GLY CA C 13 44.42369422 0 . 1 . . . . . 21 GLY CA . 51756 1 85 . 1 . 1 22 22 GLY N N 15 108.8291695 0.000002336 . 1 . . . . . 21 GLY N . 51756 1 86 . 1 . 1 26 26 PRO C C 13 176.6767387 0 . 1 . . . . . 25 PRO C . 51756 1 87 . 1 . 1 26 26 PRO CA C 13 62.76964791 0 . 1 . . . . . 25 PRO CA . 51756 1 88 . 1 . 1 26 26 PRO CB C 13 31.89895109 0 . 1 . . . . . 25 PRO CB . 51756 1 89 . 1 . 1 27 27 GLU H H 1 8.233550331 0.002826274024 . 1 . . . . . 26 GLU H . 51756 1 90 . 1 . 1 27 27 GLU C C 13 174.4741117 0 . 1 . . . . . 26 GLU C . 51756 1 91 . 1 . 1 27 27 GLU CA C 13 54.28033888 0 . 1 . . . . . 26 GLU CA . 51756 1 92 . 1 . 1 27 27 GLU CB C 13 29.22932695 0 . 1 . . . . . 26 GLU CB . 51756 1 93 . 1 . 1 27 27 GLU N N 15 122.4139979 0.008420183616 . 1 . . . . . 26 GLU N . 51756 1 94 . 1 . 1 28 28 PRO C C 13 177.4762537 0 . 1 . . . . . 27 PRO C . 51756 1 95 . 1 . 1 28 28 PRO CA C 13 63.39907266 0 . 1 . . . . . 27 PRO CA . 51756 1 96 . 1 . 1 28 28 PRO CB C 13 31.75845486 0 . 1 . . . . . 27 PRO CB . 51756 1 97 . 1 . 1 29 29 GLY H H 1 8.410969096 0.002189219572 . 1 . . . . . 28 GLY H . 51756 1 98 . 1 . 1 29 29 GLY C C 13 173.5848805 0 . 1 . . . . . 28 GLY C . 51756 1 99 . 1 . 1 29 29 GLY CA C 13 44.96017052 0 . 1 . . . . . 28 GLY CA . 51756 1 100 . 1 . 1 29 29 GLY N N 15 109.5303198 0 . 1 . . . . . 28 GLY N . 51756 1 101 . 1 . 1 30 30 TRP H H 1 7.804475673 0.001247894114 . 1 . . . . . 29 TRP H . 51756 1 102 . 1 . 1 30 30 TRP C C 13 175.5023687 0 . 1 . . . . . 29 TRP C . 51756 1 103 . 1 . 1 30 30 TRP CA C 13 58.3016567 0 . 1 . . . . . 29 TRP CA . 51756 1 104 . 1 . 1 30 30 TRP CB C 13 29.31929707 0 . 1 . . . . . 29 TRP CB . 51756 1 105 . 1 . 1 30 30 TRP N N 15 121.5310995 0.003804986754 . 1 . . . . . 29 TRP N . 51756 1 106 . 1 . 1 31 31 VAL H H 1 7.372695106 0.0003828076931 . 1 . . . . . 30 VAL H . 51756 1 107 . 1 . 1 31 31 VAL C C 13 173.6412772 0 . 1 . . . . . 30 VAL C . 51756 1 108 . 1 . 1 31 31 VAL CA C 13 60.82991172 0 . 1 . . . . . 30 VAL CA . 51756 1 109 . 1 . 1 31 31 VAL CB C 13 33.48957675 0 . 1 . . . . . 30 VAL CB . 51756 1 110 . 1 . 1 31 31 VAL N N 15 125.0981748 0.002849659606 . 1 . . . . . 30 VAL N . 51756 1 111 . 1 . 1 32 32 ASP H H 1 7.875421297 0.0006266640847 . 1 . . . . . 31 ASP H . 51756 1 112 . 1 . 1 32 32 ASP C C 13 175.3190794 0 . 1 . . . . . 31 ASP C . 51756 1 113 . 1 . 1 32 32 ASP CA C 13 51.28726321 0 . 1 . . . . . 31 ASP CA . 51756 1 114 . 1 . 1 32 32 ASP CB C 13 41.53411511 0 . 1 . . . . . 31 ASP CB . 51756 1 115 . 1 . 1 32 32 ASP N N 15 126.0808198 0.008923943909 . 1 . . . . . 31 ASP N . 51756 1 116 . 1 . 1 33 33 PRO C C 13 177.5045795 0 . 1 . . . . . 32 PRO C . 51756 1 117 . 1 . 1 33 33 PRO CA C 13 63.63178594 0 . 1 . . . . . 32 PRO CA . 51756 1 118 . 1 . 1 33 33 PRO CB C 13 31.81715695 0 . 1 . . . . . 32 PRO CB . 51756 1 119 . 1 . 1 34 34 ARG H H 1 8.242570267 0.001219217483 . 1 . . . . . 33 ARG H . 51756 1 120 . 1 . 1 34 34 ARG C C 13 177.4687441 0 . 1 . . . . . 33 ARG C . 51756 1 121 . 1 . 1 34 34 ARG CA C 13 57.33044321 0 . 1 . . . . . 33 ARG CA . 51756 1 122 . 1 . 1 34 34 ARG CB C 13 29.43929177 0 . 1 . . . . . 33 ARG CB . 51756 1 123 . 1 . 1 34 34 ARG N N 15 118.2408699 0.005872216285 . 1 . . . . . 33 ARG N . 51756 1 124 . 1 . 1 35 35 THR H H 1 7.692261357 0.001229214903 . 1 . . . . . 34 THR H . 51756 1 125 . 1 . 1 35 35 THR C C 13 174.7691439 0 . 1 . . . . . 34 THR C . 51756 1 126 . 1 . 1 35 35 THR CA C 13 62.97965338 0 . 1 . . . . . 34 THR CA . 51756 1 127 . 1 . 1 35 35 THR CB C 13 69.39988937 0 . 1 . . . . . 34 THR CB . 51756 1 128 . 1 . 1 35 35 THR N N 15 112.2929747 0.002440194112 . 1 . . . . . 34 THR N . 51756 1 129 . 1 . 1 36 36 TRP H H 1 7.502555169 0.001198645844 . 1 . . . . . 35 TRP H . 51756 1 130 . 1 . 1 36 36 TRP C C 13 176.2971973 0 . 1 . . . . . 35 TRP C . 51756 1 131 . 1 . 1 36 36 TRP CA C 13 57.40851847 0 . 1 . . . . . 35 TRP CA . 51756 1 132 . 1 . 1 36 36 TRP CB C 13 28.9042721 0 . 1 . . . . . 35 TRP CB . 51756 1 133 . 1 . 1 36 36 TRP N N 15 121.323698 0.01007129025 . 1 . . . . . 35 TRP N . 51756 1 134 . 1 . 1 37 37 LEU H H 1 7.617216707 0.000838643126 . 1 . . . . . 36 LEU H . 51756 1 135 . 1 . 1 37 37 LEU C C 13 177.2914975 0 . 1 . . . . . 36 LEU C . 51756 1 136 . 1 . 1 37 37 LEU CA C 13 55.3997745 0 . 1 . . . . . 36 LEU CA . 51756 1 137 . 1 . 1 37 37 LEU CB C 13 42.0500595 0 . 1 . . . . . 36 LEU CB . 51756 1 138 . 1 . 1 37 37 LEU N N 15 121.9718338 0 . 1 . . . . . 36 LEU N . 51756 1 139 . 1 . 1 38 38 SER H H 1 7.785018863 0.0003369440183 . 1 . . . . . 37 SER H . 51756 1 140 . 1 . 1 38 38 SER C C 13 174.0656971 0 . 1 . . . . . 37 SER C . 51756 1 141 . 1 . 1 38 38 SER CA C 13 58.44359883 0 . 1 . . . . . 37 SER CA . 51756 1 142 . 1 . 1 38 38 SER CB C 13 63.43612817 0 . 1 . . . . . 37 SER CB . 51756 1 143 . 1 . 1 38 38 SER N N 15 114.8393846 0.006445625434 . 1 . . . . . 37 SER N . 51756 1 144 . 1 . 1 39 39 PHE H H 1 7.843278518 0.0000462975 . 1 . . . . . 38 PHE H . 51756 1 145 . 1 . 1 39 39 PHE C C 13 175.3285057 0 . 1 . . . . . 38 PHE C . 51756 1 146 . 1 . 1 39 39 PHE CA C 13 57.87193177 0 . 1 . . . . . 38 PHE CA . 51756 1 147 . 1 . 1 39 39 PHE CB C 13 39.32157468 0 . 1 . . . . . 38 PHE CB . 51756 1 148 . 1 . 1 39 39 PHE N N 15 121.4085399 0.008097731229 . 1 . . . . . 38 PHE N . 51756 1 149 . 1 . 1 40 40 GLN H H 1 7.954088075 0.003965155509 . 1 . . . . . 39 GLN H . 51756 1 150 . 1 . 1 40 40 GLN C C 13 175.3488426 0 . 1 . . . . . 39 GLN C . 51756 1 151 . 1 . 1 40 40 GLN CA C 13 55.28223831 0 . 1 . . . . . 39 GLN CA . 51756 1 152 . 1 . 1 40 40 GLN CB C 13 29.35835168 0 . 1 . . . . . 39 GLN CB . 51756 1 153 . 1 . 1 40 40 GLN N N 15 121.7900877 0.01065852724 . 1 . . . . . 39 GLN N . 51756 1 154 . 1 . 1 41 41 GLY H H 1 7.576587881 0.001949217239 . 1 . . . . . 40 GLY H . 51756 1 155 . 1 . 1 41 41 GLY C C 13 170.6958221 0 . 1 . . . . . 40 GLY C . 51756 1 156 . 1 . 1 41 41 GLY CA C 13 44.19315042 0 . 1 . . . . . 40 GLY CA . 51756 1 157 . 1 . 1 41 41 GLY N N 15 109.3140234 0.003728219437 . 1 . . . . . 40 GLY N . 51756 1 158 . 1 . 1 46 46 PRO C C 13 177.4530308 0 . 1 . . . . . 45 PRO C . 51756 1 159 . 1 . 1 46 46 PRO CA C 13 63.24386975 0 . 1 . . . . . 45 PRO CA . 51756 1 160 . 1 . 1 46 46 PRO CB C 13 31.89561943 0 . 1 . . . . . 45 PRO CB . 51756 1 161 . 1 . 1 47 47 GLY H H 1 8.313896574 0.001319836404 . 1 . . . . . 46 GLY H . 51756 1 162 . 1 . 1 47 47 GLY C C 13 173.6200645 0 . 1 . . . . . 46 GLY C . 51756 1 163 . 1 . 1 47 47 GLY CA C 13 45.02707981 0 . 1 . . . . . 46 GLY CA . 51756 1 164 . 1 . 1 47 47 GLY N N 15 109.2778032 0.00409092735 . 1 . . . . . 46 GLY N . 51756 1 165 . 1 . 1 48 48 ILE H H 1 7.771514914 0.000000084 . 1 . . . . . 47 ILE H . 51756 1 166 . 1 . 1 48 48 ILE C C 13 176.1869379 0 . 1 . . . . . 47 ILE C . 51756 1 167 . 1 . 1 48 48 ILE CA C 13 60.77086115 0 . 1 . . . . . 47 ILE CA . 51756 1 168 . 1 . 1 48 48 ILE CB C 13 38.74936818 0 . 1 . . . . . 47 ILE CB . 51756 1 169 . 1 . 1 48 48 ILE N N 15 119.2853422 0.009178080463 . 1 . . . . . 47 ILE N . 51756 1 170 . 1 . 1 49 49 GLY H H 1 8.137978395 0.001382472439 . 1 . . . . . 48 GLY H . 51756 1 171 . 1 . 1 49 49 GLY C C 13 171.4867845 0 . 1 . . . . . 48 GLY C . 51756 1 172 . 1 . 1 49 49 GLY CA C 13 44.2752369 0 . 1 . . . . . 48 GLY CA . 51756 1 173 . 1 . 1 49 49 GLY N N 15 112.7242594 0.008765364818 . 1 . . . . . 48 GLY N . 51756 1 174 . 1 . 1 50 50 PRO C C 13 177.4496387 0 . 1 . . . . . 49 PRO C . 51756 1 175 . 1 . 1 50 50 PRO CA C 13 63.1510894 0 . 1 . . . . . 49 PRO CA . 51756 1 176 . 1 . 1 50 50 PRO CB C 13 31.76923847 0 . 1 . . . . . 49 PRO CB . 51756 1 177 . 1 . 1 51 51 GLY H H 1 8.29802255 0.003329169988 . 1 . . . . . 50 GLY H . 51756 1 178 . 1 . 1 51 51 GLY C C 13 173.6392834 0 . 1 . . . . . 50 GLY C . 51756 1 179 . 1 . 1 51 51 GLY CA C 13 45.05195955 0 . 1 . . . . . 50 GLY CA . 51756 1 180 . 1 . 1 51 51 GLY N N 15 109.2174036 0.007013245578 . 1 . . . . . 50 GLY N . 51756 1 181 . 1 . 1 52 52 VAL H H 1 7.756468212 0.0004387409761 . 1 . . . . . 51 VAL H . 51756 1 182 . 1 . 1 52 52 VAL C C 13 176.0931544 0 . 1 . . . . . 51 VAL C . 51756 1 183 . 1 . 1 52 52 VAL CA C 13 61.66077819 0 . 1 . . . . . 51 VAL CA . 51756 1 184 . 1 . 1 52 52 VAL CB C 13 32.77118835 0 . 1 . . . . . 51 VAL CB . 51756 1 185 . 1 . 1 52 52 VAL N N 15 117.9617764 0.002055336089 . 1 . . . . . 51 VAL N . 51756 1 186 . 1 . 1 53 53 GLY H H 1 8.19548413 0.00231205241 . 1 . . . . . 52 GLY H . 51756 1 187 . 1 . 1 53 53 GLY C C 13 171.6592633 0 . 1 . . . . . 52 GLY C . 51756 1 188 . 1 . 1 53 53 GLY CA C 13 44.2772747 0 . 1 . . . . . 52 GLY CA . 51756 1 189 . 1 . 1 53 53 GLY N N 15 112.092264 0.007013245189 . 1 . . . . . 52 GLY N . 51756 1 190 . 1 . 1 54 54 PRO C C 13 177.5739907 0 . 1 . . . . . 53 PRO C . 51756 1 191 . 1 . 1 54 54 PRO CA C 13 63.42255968 0 . 1 . . . . . 53 PRO CA . 51756 1 192 . 1 . 1 54 54 PRO CB C 13 31.69344924 0 . 1 . . . . . 53 PRO CB . 51756 1 193 . 1 . 1 55 55 GLY H H 1 8.491718255 0.001613548024 . 1 . . . . . 54 GLY H . 51756 1 194 . 1 . 1 55 55 GLY C C 13 174.5524958 0 . 1 . . . . . 54 GLY C . 51756 1 195 . 1 . 1 55 55 GLY CA C 13 45.14137364 0 . 1 . . . . . 54 GLY CA . 51756 1 196 . 1 . 1 55 55 GLY N N 15 110.4430777 0.006186090474 . 1 . . . . . 54 GLY N . 51756 1 197 . 1 . 1 56 56 SER H H 1 7.94747271 0.0006100947603 . 1 . . . . . 55 SER H . 51756 1 198 . 1 . 1 56 56 SER C C 13 174.5632363 0 . 1 . . . . . 55 SER C . 51756 1 199 . 1 . 1 56 56 SER CA C 13 58.61156376 0 . 1 . . . . . 55 SER CA . 51756 1 200 . 1 . 1 56 56 SER CB C 13 63.53688062 0 . 1 . . . . . 55 SER CB . 51756 1 201 . 1 . 1 56 56 SER N N 15 115.3013428 0.004612483666 . 1 . . . . . 55 SER N . 51756 1 202 . 1 . 1 57 57 GLU H H 1 8.527787891 0.002075428188 . 1 . . . . . 56 GLU H . 51756 1 203 . 1 . 1 57 57 GLU C C 13 176.3844128 0 . 1 . . . . . 56 GLU C . 51756 1 204 . 1 . 1 57 57 GLU CA C 13 56.9192754 0 . 1 . . . . . 56 GLU CA . 51756 1 205 . 1 . 1 57 57 GLU CB C 13 29.35474846 0 . 1 . . . . . 56 GLU CB . 51756 1 206 . 1 . 1 57 57 GLU N N 15 122.6938067 0.01228882521 . 1 . . . . . 56 GLU N . 51756 1 207 . 1 . 1 58 58 VAL H H 1 7.801383452 0 . 1 . . . . . 57 VAL H . 51756 1 208 . 1 . 1 58 58 VAL C C 13 175.6559422 0 . 1 . . . . . 57 VAL C . 51756 1 209 . 1 . 1 58 58 VAL CA C 13 62.23047649 0 . 1 . . . . . 57 VAL CA . 51756 1 210 . 1 . 1 58 58 VAL CB C 13 32.29842514 0 . 1 . . . . . 57 VAL CB . 51756 1 211 . 1 . 1 58 58 VAL N N 15 119.6050923 0 . 1 . . . . . 57 VAL N . 51756 1 212 . 1 . 1 59 59 TRP H H 1 7.874266247 0.002342984488 . 1 . . . . . 58 TRP H . 51756 1 213 . 1 . 1 59 59 TRP C C 13 176.428121 0 . 1 . . . . . 58 TRP C . 51756 1 214 . 1 . 1 59 59 TRP CA C 13 56.95905569 0 . 1 . . . . . 58 TRP CA . 51756 1 215 . 1 . 1 59 59 TRP CB C 13 29.63068613 0 . 1 . . . . . 58 TRP CB . 51756 1 216 . 1 . 1 59 59 TRP N N 15 123.9369954 0.005841387144 . 1 . . . . . 58 TRP N . 51756 1 217 . 1 . 1 60 60 GLY H H 1 7.924998696 0.002557480839 . 1 . . . . . 59 GLY H . 51756 1 218 . 1 . 1 60 60 GLY C C 13 173.1208645 0 . 1 . . . . . 59 GLY C . 51756 1 219 . 1 . 1 60 60 GLY CA C 13 44.90449531 0 . 1 . . . . . 59 GLY CA . 51756 1 220 . 1 . 1 60 60 GLY N N 15 110.2987032 0.00595887781 . 1 . . . . . 59 GLY N . 51756 1 221 . 1 . 1 61 61 ILE H H 1 7.723021674 0.001807710698 . 1 . . . . . 60 ILE H . 51756 1 222 . 1 . 1 61 61 ILE C C 13 174.1407234 0 . 1 . . . . . 60 ILE C . 51756 1 223 . 1 . 1 61 61 ILE CA C 13 58.30272264 0 . 1 . . . . . 60 ILE CA . 51756 1 224 . 1 . 1 61 61 ILE CB C 13 38.37996509 0 . 1 . . . . . 60 ILE CB . 51756 1 225 . 1 . 1 61 61 ILE N N 15 121.511552 0.008293427557 . 1 . . . . . 60 ILE N . 51756 1 226 . 1 . 1 63 63 PRO C C 13 176.2854974 0 . 1 . . . . . 62 PRO C . 51756 1 227 . 1 . 1 63 63 PRO CA C 13 62.5264385 0 . 1 . . . . . 62 PRO CA . 51756 1 228 . 1 . 1 63 63 PRO CB C 13 31.77556077 0 . 1 . . . . . 62 PRO CB . 51756 1 229 . 1 . 1 64 64 CYS H H 1 8.205904508 0.001869825014 . 1 . . . . . 63 CYS H . 51756 1 230 . 1 . 1 64 64 CYS C C 13 171.9974016 0 . 1 . . . . . 63 CYS C . 51756 1 231 . 1 . 1 64 64 CYS CA C 13 56.0497839 0 . 1 . . . . . 63 CYS CA . 51756 1 232 . 1 . 1 64 64 CYS CB C 13 27.31998987 0 . 1 . . . . . 63 CYS CB . 51756 1 233 . 1 . 1 64 64 CYS N N 15 120.5955212 0.004747870817 . 1 . . . . . 63 CYS N . 51756 1 234 . 1 . 1 67 67 PRO C C 13 176.3824469 0 . 1 . . . . . 66 PRO C . 51756 1 235 . 1 . 1 67 67 PRO CA C 13 62.86443487 0 . 1 . . . . . 66 PRO CA . 51756 1 236 . 1 . 1 67 67 PRO CB C 13 32.29669273 0 . 1 . . . . . 66 PRO CB . 51756 1 237 . 1 . 1 68 68 TYR H H 1 7.81935851 0.01155936376 . 1 . . . . . 67 TYR H . 51756 1 238 . 1 . 1 68 68 TYR C C 13 175.433831 0 . 1 . . . . . 67 TYR C . 51756 1 239 . 1 . 1 68 68 TYR CA C 13 57.61608442 0 . 1 . . . . . 67 TYR CA . 51756 1 240 . 1 . 1 68 68 TYR CB C 13 38.53797867 0 . 1 . . . . . 67 TYR CB . 51756 1 241 . 1 . 1 68 68 TYR N N 15 119.6087626 0.001401756565 . 1 . . . . . 67 TYR N . 51756 1 242 . 1 . 1 69 69 GLU H H 1 7.992927652 0.00186023423 . 1 . . . . . 68 GLU H . 51756 1 243 . 1 . 1 69 69 GLU C C 13 175.3980342 0 . 1 . . . . . 68 GLU C . 51756 1 244 . 1 . 1 69 69 GLU CA C 13 56.09117016 0 . 1 . . . . . 68 GLU CA . 51756 1 245 . 1 . 1 69 69 GLU CB C 13 30.3460613 0 . 1 . . . . . 68 GLU CB . 51756 1 246 . 1 . 1 69 69 GLU N N 15 122.5282225 0.004726541146 . 1 . . . . . 68 GLU N . 51756 1 247 . 1 . 1 70 70 PHE H H 1 8.042926058 0.001302969587 . 1 . . . . . 69 PHE H . 51756 1 248 . 1 . 1 70 70 PHE C C 13 175.6038659 0 . 1 . . . . . 69 PHE C . 51756 1 249 . 1 . 1 70 70 PHE CA C 13 57.72359172 0 . 1 . . . . . 69 PHE CA . 51756 1 250 . 1 . 1 70 70 PHE CB C 13 39.28276812 0 . 1 . . . . . 69 PHE CB . 51756 1 251 . 1 . 1 70 70 PHE N N 15 121.3847349 0.004976726736 . 1 . . . . . 69 PHE N . 51756 1 252 . 1 . 1 71 71 CYS H H 1 8.141809209 0.0002741650908 . 1 . . . . . 70 CYS H . 51756 1 253 . 1 . 1 71 71 CYS C C 13 174.5958444 0 . 1 . . . . . 70 CYS C . 51756 1 254 . 1 . 1 71 71 CYS CA C 13 58.37452842 0 . 1 . . . . . 70 CYS CA . 51756 1 255 . 1 . 1 71 71 CYS CB C 13 27.70343994 0 . 1 . . . . . 70 CYS CB . 51756 1 256 . 1 . 1 71 71 CYS N N 15 121.584283 0.004292080527 . 1 . . . . . 70 CYS N . 51756 1 257 . 1 . 1 72 72 GLY H H 1 7.819219523 0.001503317132 . 1 . . . . . 71 GLY H . 51756 1 258 . 1 . 1 72 72 GLY C C 13 174.3057622 0 . 1 . . . . . 71 GLY C . 51756 1 259 . 1 . 1 72 72 GLY CA C 13 45.44680338 0 . 1 . . . . . 71 GLY CA . 51756 1 260 . 1 . 1 72 72 GLY N N 15 110.717303 0.002295537068 . 1 . . . . . 71 GLY N . 51756 1 261 . 1 . 1 73 73 GLY H H 1 8.06632521 0.0009280407666 . 1 . . . . . 72 GLY H . 51756 1 262 . 1 . 1 73 73 GLY C C 13 173.914782 0 . 1 . . . . . 72 GLY C . 51756 1 263 . 1 . 1 73 73 GLY CA C 13 45.01572005 0 . 1 . . . . . 72 GLY CA . 51756 1 264 . 1 . 1 73 73 GLY N N 15 108.5052925 0.004148252415 . 1 . . . . . 72 GLY N . 51756 1 265 . 1 . 1 74 74 MET H H 1 7.977860976 0.002260293448 . 1 . . . . . 73 MET H . 51756 1 266 . 1 . 1 74 74 MET C C 13 175.6552747 0 . 1 . . . . . 73 MET C . 51756 1 267 . 1 . 1 74 74 MET CA C 13 55.18065174 0 . 1 . . . . . 73 MET CA . 51756 1 268 . 1 . 1 74 74 MET CB C 13 32.84629546 0 . 1 . . . . . 73 MET CB . 51756 1 269 . 1 . 1 74 74 MET N N 15 119.5326517 0.007837987606 . 1 . . . . . 73 MET N . 51756 1 270 . 1 . 1 75 75 ALA H H 1 8.126186365 0.001114930467 . 1 . . . . . 74 ALA H . 51756 1 271 . 1 . 1 75 75 ALA C C 13 177.0300118 0 . 1 . . . . . 74 ALA C . 51756 1 272 . 1 . 1 75 75 ALA CA C 13 52.19386014 0 . 1 . . . . . 74 ALA CA . 51756 1 273 . 1 . 1 75 75 ALA CB C 13 18.97183804 0 . 1 . . . . . 74 ALA CB . 51756 1 274 . 1 . 1 75 75 ALA N N 15 124.610095 0 . 1 . . . . . 74 ALA N . 51756 1 275 . 1 . 1 76 76 TYR H H 1 8.042118794 0.001343761689 . 1 . . . . . 75 TYR H . 51756 1 276 . 1 . 1 76 76 TYR C C 13 175.4660908 0 . 1 . . . . . 75 TYR C . 51756 1 277 . 1 . 1 76 76 TYR CA C 13 58.07477492 0 . 1 . . . . . 75 TYR CA . 51756 1 278 . 1 . 1 76 76 TYR CB C 13 38.61208826 0 . 1 . . . . . 75 TYR CB . 51756 1 279 . 1 . 1 76 76 TYR N N 15 120.0114787 0 . 1 . . . . . 75 TYR N . 51756 1 280 . 1 . 1 77 77 CYS H H 1 8.03542776 0.001396728989 . 1 . . . . . 76 CYS H . 51756 1 281 . 1 . 1 77 77 CYS CA C 13 57.67272118 0 . 1 . . . . . 76 CYS CA . 51756 1 282 . 1 . 1 77 77 CYS CB C 13 28.09326207 0 . 1 . . . . . 76 CYS CB . 51756 1 283 . 1 . 1 77 77 CYS N N 15 122.8050456 0.00514231485 . 1 . . . . . 76 CYS N . 51756 1 284 . 1 . 1 79 79 PRO C C 13 176.8991548 0 . 1 . . . . . 78 PRO C . 51756 1 285 . 1 . 1 79 79 PRO CA C 13 62.91479351 0 . 1 . . . . . 78 PRO CA . 51756 1 286 . 1 . 1 79 79 PRO CB C 13 31.93964949 0 . 1 . . . . . 78 PRO CB . 51756 1 287 . 1 . 1 80 80 GLN H H 1 8.398931773 0.001264404028 . 1 . . . . . 79 GLN H . 51756 1 288 . 1 . 1 80 80 GLN C C 13 175.7612367 0 . 1 . . . . . 79 GLN C . 51756 1 289 . 1 . 1 80 80 GLN CA C 13 55.42848986 0 . 1 . . . . . 79 GLN CA . 51756 1 290 . 1 . 1 80 80 GLN CB C 13 29.22001574 0 . 1 . . . . . 79 GLN CB . 51756 1 291 . 1 . 1 80 80 GLN N N 15 120.8365712 0.001472465115 . 1 . . . . . 79 GLN N . 51756 1 292 . 1 . 1 81 81 VAL H H 1 8.042656639 0.001111810211 . 1 . . . . . 80 VAL H . 51756 1 293 . 1 . 1 81 81 VAL C C 13 176.3960752 0 . 1 . . . . . 80 VAL C . 51756 1 294 . 1 . 1 81 81 VAL CA C 13 62.18370917 0 . 1 . . . . . 80 VAL CA . 51756 1 295 . 1 . 1 81 81 VAL CB C 13 32.69129797 0 . 1 . . . . . 80 VAL CB . 51756 1 296 . 1 . 1 81 81 VAL N N 15 121.6430255 0.001244074634 . 1 . . . . . 80 VAL N . 51756 1 297 . 1 . 1 82 82 GLY H H 1 8.350636981 0.001847464329 . 1 . . . . . 81 GLY H . 51756 1 298 . 1 . 1 82 82 GLY C C 13 173.8327648 0 . 1 . . . . . 81 GLY C . 51756 1 299 . 1 . 1 82 82 GLY CA C 13 44.9853998 0 . 1 . . . . . 81 GLY CA . 51756 1 300 . 1 . 1 82 82 GLY N N 15 112.5271064 0.1041982143 . 1 . . . . . 81 GLY N . 51756 1 301 . 1 . 1 83 83 VAL H H 1 7.850305748 0.003039188199 . 1 . . . . . 82 VAL H . 51756 1 302 . 1 . 1 83 83 VAL C C 13 176.5278341 0 . 1 . . . . . 82 VAL C . 51756 1 303 . 1 . 1 83 83 VAL CA C 13 62.19477751 0 . 1 . . . . . 82 VAL CA . 51756 1 304 . 1 . 1 83 83 VAL CB C 13 32.39886423 0 . 1 . . . . . 82 VAL CB . 51756 1 305 . 1 . 1 83 83 VAL N N 15 118.9595244 0.009557936294 . 1 . . . . . 82 VAL N . 51756 1 306 . 1 . 1 84 84 GLY H H 1 8.354618153 0.0004006463192 . 1 . . . . . 83 GLY H . 51756 1 307 . 1 . 1 84 84 GLY C C 13 173.581225 0 . 1 . . . . . 83 GLY C . 51756 1 308 . 1 . 1 84 84 GLY CA C 13 44.94799345 0 . 1 . . . . . 83 GLY CA . 51756 1 309 . 1 . 1 84 84 GLY N N 15 112.3398999 0.006729933091 . 1 . . . . . 83 GLY N . 51756 1 310 . 1 . 1 85 85 LEU H H 1 7.928167827 0.001535865922 . 1 . . . . . 84 LEU H . 51756 1 311 . 1 . 1 85 85 LEU C C 13 177.0428918 0 . 1 . . . . . 84 LEU C . 51756 1 312 . 1 . 1 85 85 LEU CA C 13 54.764711 0 . 1 . . . . . 84 LEU CA . 51756 1 313 . 1 . 1 85 85 LEU CB C 13 42.16229591 0 . 1 . . . . . 84 LEU CB . 51756 1 314 . 1 . 1 85 85 LEU N N 15 121.5172624 0.005828292711 . 1 . . . . . 84 LEU N . 51756 1 315 . 1 . 1 86 86 VAL H H 1 8.042769913 0.00241427296 . 1 . . . . . 85 VAL H . 51756 1 316 . 1 . 1 86 86 VAL CB C 13 32.42009163 0 . 1 . . . . . 85 VAL CB . 51756 1 317 . 1 . 1 86 86 VAL N N 15 123.0169158 0.01269008348 . 1 . . . . . 85 VAL N . 51756 1 318 . 1 . 1 87 87 PRO C C 13 176.7267577 0 . 1 . . . . . 86 PRO C . 51756 1 319 . 1 . 1 87 87 PRO CA C 13 62.94272334 0 . 1 . . . . . 86 PRO CA . 51756 1 320 . 1 . 1 87 87 PRO CB C 13 31.88765982 0 . 1 . . . . . 86 PRO CB . 51756 1 321 . 1 . 1 88 88 GLN H H 1 8.428287034 0.001159090043 . 1 . . . . . 87 GLN H . 51756 1 322 . 1 . 1 88 88 GLN C C 13 176.4895802 0 . 1 . . . . . 87 GLN C . 51756 1 323 . 1 . 1 88 88 GLN CA C 13 55.81317948 0 . 1 . . . . . 87 GLN CA . 51756 1 324 . 1 . 1 88 88 GLN CB C 13 29.41078392 0 . 1 . . . . . 87 GLN CB . 51756 1 325 . 1 . 1 88 88 GLN N N 15 121.1288252 0.001311946017 . 1 . . . . . 87 GLN N . 51756 1 326 . 1 . 1 89 89 GLY H H 1 8.359578926 0.001356973402 . 1 . . . . . 88 GLY H . 51756 1 327 . 1 . 1 89 89 GLY C C 13 174.3542176 0 . 1 . . . . . 88 GLY C . 51756 1 328 . 1 . 1 89 89 GLY CA C 13 45.09377327 0 . 1 . . . . . 88 GLY CA . 51756 1 329 . 1 . 1 89 89 GLY N N 15 110.409521 0.003746886506 . 1 . . . . . 88 GLY N . 51756 1 330 . 1 . 1 90 90 GLY H H 1 8.17879071 0.0004338651531 . 1 . . . . . 89 GLY H . 51756 1 331 . 1 . 1 90 90 GLY C C 13 173.9321521 0 . 1 . . . . . 89 GLY C . 51756 1 332 . 1 . 1 90 90 GLY CA C 13 44.93007456 0 . 1 . . . . . 89 GLY CA . 51756 1 333 . 1 . 1 90 90 GLY N N 15 108.6379843 0.01130963839 . 1 . . . . . 89 GLY N . 51756 1 334 . 1 . 1 91 91 LEU H H 1 8.041429412 0.002155282783 . 1 . . . . . 90 LEU H . 51756 1 335 . 1 . 1 91 91 LEU C C 13 177.4797836 0 . 1 . . . . . 90 LEU C . 51756 1 336 . 1 . 1 91 91 LEU CA C 13 55.00259985 0 . 1 . . . . . 90 LEU CA . 51756 1 337 . 1 . 1 91 91 LEU CB C 13 42.21965676 0 . 1 . . . . . 90 LEU CB . 51756 1 338 . 1 . 1 91 91 LEU N N 15 121.1755136 0.003416500404 . 1 . . . . . 90 LEU N . 51756 1 339 . 1 . 1 92 92 GLU H H 1 8.451921694 0.001319277445 . 1 . . . . . 91 GLU H . 51756 1 340 . 1 . 1 92 92 GLU C C 13 176.532988 0 . 1 . . . . . 91 GLU C . 51756 1 341 . 1 . 1 92 92 GLU CA C 13 56.57315348 0 . 1 . . . . . 91 GLU CA . 51756 1 342 . 1 . 1 92 92 GLU CB C 13 29.79078233 0 . 1 . . . . . 91 GLU CB . 51756 1 343 . 1 . 1 92 92 GLU N N 15 121.8058296 0.01143352179 . 1 . . . . . 91 GLU N . 51756 1 344 . 1 . 1 93 93 THR H H 1 8.018294 0.001988495885 . 1 . . . . . 92 THR H . 51756 1 345 . 1 . 1 93 93 THR C C 13 174.2629601 0 . 1 . . . . . 92 THR C . 51756 1 346 . 1 . 1 93 93 THR CA C 13 61.49131489 0 . 1 . . . . . 92 THR CA . 51756 1 347 . 1 . 1 93 93 THR CB C 13 69.66221168 0 . 1 . . . . . 92 THR CB . 51756 1 348 . 1 . 1 93 93 THR N N 15 114.8447294 0.00233965758 . 1 . . . . . 92 THR N . 51756 1 349 . 1 . 1 94 94 SER H H 1 8.17785447 0.0008302844777 . 1 . . . . . 93 SER H . 51756 1 350 . 1 . 1 94 94 SER C C 13 173.8066731 0 . 1 . . . . . 93 SER C . 51756 1 351 . 1 . 1 94 94 SER CA C 13 58.03797079 0 . 1 . . . . . 93 SER CA . 51756 1 352 . 1 . 1 94 94 SER CB C 13 63.66357973 0 . 1 . . . . . 93 SER CB . 51756 1 353 . 1 . 1 94 94 SER N N 15 118.373073 0.001328455657 . 1 . . . . . 93 SER N . 51756 1 354 . 1 . 1 95 95 GLN H H 1 8.315250228 0.001767192005 . 1 . . . . . 94 GLN H . 51756 1 355 . 1 . 1 95 95 GLN C C 13 174.5823611 0 . 1 . . . . . 94 GLN C . 51756 1 356 . 1 . 1 95 95 GLN CA C 13 53.41506058 0 . 1 . . . . . 94 GLN CA . 51756 1 357 . 1 . 1 95 95 GLN CB C 13 28.71863216 0 . 1 . . . . . 94 GLN CB . 51756 1 358 . 1 . 1 95 95 GLN N N 15 123.0195066 0.006541746891 . 1 . . . . . 94 GLN N . 51756 1 359 . 1 . 1 96 96 PRO C C 13 176.7909886 0 . 1 . . . . . 95 PRO C . 51756 1 360 . 1 . 1 96 96 PRO CA C 13 63.02283547 0 . 1 . . . . . 95 PRO CA . 51756 1 361 . 1 . 1 96 96 PRO CB C 13 31.89719886 0 . 1 . . . . . 95 PRO CB . 51756 1 362 . 1 . 1 97 97 GLU H H 1 8.481589077 0.001666376033 . 1 . . . . . 96 GLU H . 51756 1 363 . 1 . 1 97 97 GLU C C 13 176.9517116 0 . 1 . . . . . 96 GLU C . 51756 1 364 . 1 . 1 97 97 GLU CA C 13 56.59062399 0 . 1 . . . . . 96 GLU CA . 51756 1 365 . 1 . 1 97 97 GLU CB C 13 30.13084027 0 . 1 . . . . . 96 GLU CB . 51756 1 366 . 1 . 1 97 97 GLU N N 15 121.5080259 0.007283266511 . 1 . . . . . 96 GLU N . 51756 1 367 . 1 . 1 98 98 GLY H H 1 8.270623958 0.001794073637 . 1 . . . . . 97 GLY H . 51756 1 368 . 1 . 1 98 98 GLY C C 13 173.8444004 0 . 1 . . . . . 97 GLY C . 51756 1 369 . 1 . 1 98 98 GLY CA C 13 44.93507821 0 . 1 . . . . . 97 GLY CA . 51756 1 370 . 1 . 1 98 98 GLY N N 15 109.9234252 0.0002295365506 . 1 . . . . . 97 GLY N . 51756 1 371 . 1 . 1 99 99 GLU H H 1 8.130734251 0.001058826124 . 1 . . . . . 98 GLU H . 51756 1 372 . 1 . 1 99 99 GLU C C 13 176.2418517 0 . 1 . . . . . 98 GLU C . 51756 1 373 . 1 . 1 99 99 GLU CA C 13 56.14392024 0 . 1 . . . . . 98 GLU CA . 51756 1 374 . 1 . 1 99 99 GLU CB C 13 30.19200194 0 . 1 . . . . . 98 GLU CB . 51756 1 375 . 1 . 1 99 99 GLU N N 15 120.6632016 0.01295940811 . 1 . . . . . 98 GLU N . 51756 1 376 . 1 . 1 100 100 ALA H H 1 8.288924001 0.001874430349 . 1 . . . . . 99 ALA H . 51756 1 377 . 1 . 1 100 100 ALA C C 13 178.175375 0 . 1 . . . . . 99 ALA C . 51756 1 378 . 1 . 1 100 100 ALA CA C 13 52.57787554 0 . 1 . . . . . 99 ALA CA . 51756 1 379 . 1 . 1 100 100 ALA CB C 13 18.9606275 0 . 1 . . . . . 99 ALA CB . 51756 1 380 . 1 . 1 100 100 ALA N N 15 125.2407495 0.006514351635 . 1 . . . . . 99 ALA N . 51756 1 381 . 1 . 1 101 101 GLY H H 1 8.240658261 0.002252837705 . 1 . . . . . 100 GLY H . 51756 1 382 . 1 . 1 101 101 GLY C C 13 173.9526156 0 . 1 . . . . . 100 GLY C . 51756 1 383 . 1 . 1 101 101 GLY CA C 13 44.98881604 0 . 1 . . . . . 100 GLY CA . 51756 1 384 . 1 . 1 101 101 GLY N N 15 108.0815986 0.0000013487 . 1 . . . . . 100 GLY N . 51756 1 385 . 1 . 1 102 102 VAL H H 1 7.840351689 0.0005095679692 . 1 . . . . . 101 VAL H . 51756 1 386 . 1 . 1 102 102 VAL C C 13 176.6983997 0 . 1 . . . . . 101 VAL C . 51756 1 387 . 1 . 1 102 102 VAL CA C 13 62.24780055 0 . 1 . . . . . 101 VAL CA . 51756 1 388 . 1 . 1 102 102 VAL CB C 13 32.38182352 0 . 1 . . . . . 101 VAL CB . 51756 1 389 . 1 . 1 102 102 VAL N N 15 118.9986576 0.003674384991 . 1 . . . . . 101 VAL N . 51756 1 390 . 1 . 1 103 103 GLY H H 1 8.420980498 0.001554681541 . 1 . . . . . 102 GLY H . 51756 1 391 . 1 . 1 103 103 GLY C C 13 173.8627966 0 . 1 . . . . . 102 GLY C . 51756 1 392 . 1 . 1 103 103 GLY CA C 13 45.00544671 0 . 1 . . . . . 102 GLY CA . 51756 1 393 . 1 . 1 103 103 GLY N N 15 112.9440501 0.006842096887 . 1 . . . . . 102 GLY N . 51756 1 394 . 1 . 1 104 104 VAL H H 1 7.855068777 0.001874646678 . 1 . . . . . 103 VAL H . 51756 1 395 . 1 . 1 104 104 VAL C C 13 176.194958 0 . 1 . . . . . 103 VAL C . 51756 1 396 . 1 . 1 104 104 VAL CA C 13 61.96674088 0 . 1 . . . . . 103 VAL CA . 51756 1 397 . 1 . 1 104 104 VAL CB C 13 32.63021382 0 . 1 . . . . . 103 VAL CB . 51756 1 398 . 1 . 1 104 104 VAL N N 15 119.152206 0.01130989219 . 1 . . . . . 103 VAL N . 51756 1 399 . 1 . 1 105 105 GLU H H 1 8.467034731 0.0001479879984 . 1 . . . . . 104 GLU H . 51756 1 400 . 1 . 1 105 105 GLU C C 13 176.3229121 0 . 1 . . . . . 104 GLU C . 51756 1 401 . 1 . 1 105 105 GLU CA C 13 56.30252347 0 . 1 . . . . . 104 GLU CA . 51756 1 402 . 1 . 1 105 105 GLU CB C 13 30.03918254 0 . 1 . . . . . 104 GLU CB . 51756 1 403 . 1 . 1 105 105 GLU N N 15 124.8379107 0.01111840685 . 1 . . . . . 104 GLU N . 51756 1 404 . 1 . 1 106 106 SER H H 1 8.272641656 0.001032913157 . 1 . . . . . 105 SER H . 51756 1 405 . 1 . 1 106 106 SER C C 13 174.0662662 0 . 1 . . . . . 105 SER C . 51756 1 406 . 1 . 1 106 106 SER CA C 13 58.13016973 0 . 1 . . . . . 105 SER CA . 51756 1 407 . 1 . 1 106 106 SER CB C 13 63.6175881 0 . 1 . . . . . 105 SER CB . 51756 1 408 . 1 . 1 106 106 SER N N 15 117.2942327 0.000351314772 . 1 . . . . . 105 SER N . 51756 1 409 . 1 . 1 107 107 ASN H H 1 8.395978792 0.001831393037 . 1 . . . . . 106 ASN H . 51756 1 410 . 1 . 1 107 107 ASN C C 13 175.2992789 0 . 1 . . . . . 106 ASN C . 51756 1 411 . 1 . 1 107 107 ASN CA C 13 53.03212556 0 . 1 . . . . . 106 ASN CA . 51756 1 412 . 1 . 1 107 107 ASN CB C 13 38.88222458 0 . 1 . . . . . 106 ASN CB . 51756 1 413 . 1 . 1 107 107 ASN N N 15 121.0282155 0.005742775719 . 1 . . . . . 106 ASN N . 51756 1 414 . 1 . 1 108 108 SER H H 1 8.248865128 0.0007356797879 . 1 . . . . . 107 SER H . 51756 1 415 . 1 . 1 108 108 SER C C 13 174.3760356 0 . 1 . . . . . 107 SER C . 51756 1 416 . 1 . 1 108 108 SER CA C 13 58.37137493 0 . 1 . . . . . 107 SER CA . 51756 1 417 . 1 . 1 108 108 SER CB C 13 63.51708593 0 . 1 . . . . . 107 SER CB . 51756 1 418 . 1 . 1 108 108 SER N N 15 116.4364854 0.0009819659855 . 1 . . . . . 107 SER N . 51756 1 419 . 1 . 1 109 109 ASP H H 1 8.24528511 0.00001116 . 1 . . . . . 108 ASP H . 51756 1 420 . 1 . 1 109 109 ASP C C 13 176.7017488 0 . 1 . . . . . 108 ASP C . 51756 1 421 . 1 . 1 109 109 ASP CA C 13 54.48007066 0 . 1 . . . . . 108 ASP CA . 51756 1 422 . 1 . 1 109 109 ASP CB C 13 40.74687002 0 . 1 . . . . . 108 ASP CB . 51756 1 423 . 1 . 1 109 109 ASP N N 15 122.2474757 0.0007838796805 . 1 . . . . . 108 ASP N . 51756 1 424 . 1 . 1 110 110 GLY H H 1 8.139337754 0.001735105579 . 1 . . . . . 109 GLY H . 51756 1 425 . 1 . 1 110 110 GLY C C 13 173.6894794 0 . 1 . . . . . 109 GLY C . 51756 1 426 . 1 . 1 110 110 GLY CA C 13 45.13447406 0 . 1 . . . . . 109 GLY CA . 51756 1 427 . 1 . 1 110 110 GLY N N 15 109.1389009 0.006274320811 . 1 . . . . . 109 GLY N . 51756 1 428 . 1 . 1 111 111 ALA H H 1 7.927297161 0.003255867714 . 1 . . . . . 110 ALA H . 51756 1 429 . 1 . 1 111 111 ALA C C 13 177.5540006 0 . 1 . . . . . 110 ALA C . 51756 1 430 . 1 . 1 111 111 ALA CA C 13 52.0230124 0 . 1 . . . . . 110 ALA CA . 51756 1 431 . 1 . 1 111 111 ALA CB C 13 19.24008925 0 . 1 . . . . . 110 ALA CB . 51756 1 432 . 1 . 1 111 111 ALA N N 15 123.3927142 0 . 1 . . . . . 110 ALA N . 51756 1 433 . 1 . 1 112 112 SER H H 1 8.256035562 0.001932462495 . 1 . . . . . 111 SER H . 51756 1 434 . 1 . 1 112 112 SER C C 13 172.4257956 0 . 1 . . . . . 111 SER C . 51756 1 435 . 1 . 1 112 112 SER CA C 13 56.26686996 0 . 1 . . . . . 111 SER CA . 51756 1 436 . 1 . 1 112 112 SER CB C 13 63.02378018 0 . 1 . . . . . 111 SER CB . 51756 1 437 . 1 . 1 112 112 SER N N 15 117.0458249 0.001214707821 . 1 . . . . . 111 SER N . 51756 1 438 . 1 . 1 113 113 PRO C C 13 176.5668253 0 . 1 . . . . . 112 PRO C . 51756 1 439 . 1 . 1 113 113 PRO CA C 13 62.8395431 0 . 1 . . . . . 112 PRO CA . 51756 1 440 . 1 . 1 113 113 PRO CB C 13 31.83132215 0 . 1 . . . . . 112 PRO CB . 51756 1 441 . 1 . 1 114 114 GLU H H 1 8.308972463 0.0005074593418 . 1 . . . . . 113 GLU H . 51756 1 442 . 1 . 1 114 114 GLU C C 13 174.5977872 0 . 1 . . . . . 113 GLU C . 51756 1 443 . 1 . 1 114 114 GLU CA C 13 54.23912266 0 . 1 . . . . . 113 GLU CA . 51756 1 444 . 1 . 1 114 114 GLU CB C 13 29.39015478 0 . 1 . . . . . 113 GLU CB . 51756 1 445 . 1 . 1 114 114 GLU N N 15 122.6981756 0.003738683817 . 1 . . . . . 113 GLU N . 51756 1 446 . 1 . 1 115 115 PRO C C 13 176.6304989 0 . 1 . . . . . 114 PRO C . 51756 1 447 . 1 . 1 115 115 PRO CA C 13 63.06986279 0 . 1 . . . . . 114 PRO CA . 51756 1 448 . 1 . 1 115 115 PRO CB C 13 31.93488894 0 . 1 . . . . . 114 PRO CB . 51756 1 449 . 1 . 1 116 116 CYS H H 1 8.402121233 0.0008993755733 . 1 . . . . . 115 CYS H . 51756 1 450 . 1 . 1 116 116 CYS C C 13 174.7298239 0 . 1 . . . . . 115 CYS C . 51756 1 451 . 1 . 1 116 116 CYS CA C 13 58.29735729 0 . 1 . . . . . 115 CYS CA . 51756 1 452 . 1 . 1 116 116 CYS CB C 13 27.6612961 0 . 1 . . . . . 115 CYS CB . 51756 1 453 . 1 . 1 116 116 CYS N N 15 119.6764126 0 . 1 . . . . . 115 CYS N . 51756 1 454 . 1 . 1 117 117 THR H H 1 8.191507739 0.0004943441502 . 1 . . . . . 116 THR H . 51756 1 455 . 1 . 1 117 117 THR C C 13 174.1287557 0 . 1 . . . . . 116 THR C . 51756 1 456 . 1 . 1 117 117 THR CA C 13 61.91014325 0 . 1 . . . . . 116 THR CA . 51756 1 457 . 1 . 1 117 117 THR CB C 13 69.56614861 0 . 1 . . . . . 116 THR CB . 51756 1 458 . 1 . 1 117 117 THR N N 15 117.6505105 0.00925848363 . 1 . . . . . 116 THR N . 51756 1 459 . 1 . 1 118 118 VAL H H 1 8.050647236 0.001807428483 . 1 . . . . . 117 VAL H . 51756 1 460 . 1 . 1 118 118 VAL C C 13 175.8019995 0 . 1 . . . . . 117 VAL C . 51756 1 461 . 1 . 1 118 118 VAL CA C 13 61.84942726 0 . 1 . . . . . 117 VAL CA . 51756 1 462 . 1 . 1 118 118 VAL CB C 13 32.69223241 0 . 1 . . . . . 117 VAL CB . 51756 1 463 . 1 . 1 118 118 VAL N N 15 123.332658 0 . 1 . . . . . 117 VAL N . 51756 1 464 . 1 . 1 119 119 THR H H 1 8.245861829 0.0009519260744 . 1 . . . . . 118 THR H . 51756 1 465 . 1 . 1 119 119 THR C C 13 172.57597 0 . 1 . . . . . 118 THR C . 51756 1 466 . 1 . 1 119 119 THR CA C 13 59.73216603 0 . 1 . . . . . 118 THR CA . 51756 1 467 . 1 . 1 119 119 THR CB C 13 69.49245437 0 . 1 . . . . . 118 THR CB . 51756 1 468 . 1 . 1 119 119 THR N N 15 121.968515 0.008552620923 . 1 . . . . . 118 THR N . 51756 1 469 . 1 . 1 120 120 PRO C C 13 177.4003175 0 . 1 . . . . . 119 PRO C . 51756 1 470 . 1 . 1 121 121 GLY H H 1 8.351945555 0.0007813857125 . 1 . . . . . 120 GLY H . 51756 1 471 . 1 . 1 121 121 GLY C C 13 173.7102115 0 . 1 . . . . . 120 GLY C . 51756 1 472 . 1 . 1 121 121 GLY CA C 13 44.94535778 0 . 1 . . . . . 120 GLY CA . 51756 1 473 . 1 . 1 121 121 GLY N N 15 109.4809787 0.005798011068 . 1 . . . . . 120 GLY N . 51756 1 474 . 1 . 1 122 122 ALA H H 1 7.916948913 0.003131784287 . 1 . . . . . 121 ALA H . 51756 1 475 . 1 . 1 122 122 ALA C C 13 177.7584571 0 . 1 . . . . . 121 ALA C . 51756 1 476 . 1 . 1 122 122 ALA CA C 13 52.36110632 0 . 1 . . . . . 121 ALA CA . 51756 1 477 . 1 . 1 122 122 ALA CB C 13 19.07785267 0 . 1 . . . . . 121 ALA CB . 51756 1 478 . 1 . 1 122 122 ALA N N 15 123.6506954 0.000460276067 . 1 . . . . . 121 ALA N . 51756 1 479 . 1 . 1 123 123 VAL H H 1 7.964747519 0.001414700675 . 1 . . . . . 122 VAL H . 51756 1 480 . 1 . 1 123 123 VAL C C 13 175.9784923 0 . 1 . . . . . 122 VAL C . 51756 1 481 . 1 . 1 123 123 VAL CA C 13 62.34366588 0 . 1 . . . . . 122 VAL CA . 51756 1 482 . 1 . 1 123 123 VAL CB C 13 32.50149931 0 . 1 . . . . . 122 VAL CB . 51756 1 483 . 1 . 1 123 123 VAL N N 15 119.9738477 0 . 1 . . . . . 122 VAL N . 51756 1 484 . 1 . 1 124 124 LYS H H 1 8.25024972 0.002809111588 . 1 . . . . . 123 LYS H . 51756 1 485 . 1 . 1 124 124 LYS C C 13 176.0880286 0 . 1 . . . . . 123 LYS C . 51756 1 486 . 1 . 1 124 124 LYS CA C 13 56.06710021 0 . 1 . . . . . 123 LYS CA . 51756 1 487 . 1 . 1 124 124 LYS CB C 13 32.76160341 0 . 1 . . . . . 123 LYS CB . 51756 1 488 . 1 . 1 124 124 LYS N N 15 125.9660121 0.002090290944 . 1 . . . . . 123 LYS N . 51756 1 489 . 1 . 1 125 125 LEU H H 1 8.205027417 0.0009410433567 . 1 . . . . . 124 LEU H . 51756 1 490 . 1 . 1 125 125 LEU C C 13 177.2381597 0 . 1 . . . . . 124 LEU C . 51756 1 491 . 1 . 1 125 125 LEU CA C 13 54.99906788 0 . 1 . . . . . 124 LEU CA . 51756 1 492 . 1 . 1 125 125 LEU CB C 13 42.22275444 0 . 1 . . . . . 124 LEU CB . 51756 1 493 . 1 . 1 125 125 LEU N N 15 124.5577483 0.002090290944 . 1 . . . . . 124 LEU N . 51756 1 494 . 1 . 1 126 126 GLU H H 1 8.254242843 0.002382524988 . 1 . . . . . 125 GLU H . 51756 1 495 . 1 . 1 126 126 GLU C C 13 176.4606964 0 . 1 . . . . . 125 GLU C . 51756 1 496 . 1 . 1 126 126 GLU CA C 13 56.31351135 0 . 1 . . . . . 125 GLU CA . 51756 1 497 . 1 . 1 126 126 GLU CB C 13 30.0098617 0 . 1 . . . . . 125 GLU CB . 51756 1 498 . 1 . 1 126 126 GLU N N 15 122.1751239 0.006690508403 . 1 . . . . . 125 GLU N . 51756 1 499 . 1 . 1 127 127 LYS H H 1 8.193011203 0.0005554882491 . 1 . . . . . 126 LYS H . 51756 1 500 . 1 . 1 127 127 LYS C C 13 176.6429023 0 . 1 . . . . . 126 LYS C . 51756 1 501 . 1 . 1 127 127 LYS CA C 13 56.48107107 0 . 1 . . . . . 126 LYS CA . 51756 1 502 . 1 . 1 127 127 LYS CB C 13 32.79702591 0 . 1 . . . . . 126 LYS CB . 51756 1 503 . 1 . 1 127 127 LYS N N 15 122.0358876 0.000034 . 1 . . . . . 126 LYS N . 51756 1 504 . 1 . 1 128 128 GLU H H 1 8.302641097 0.0003109427788 . 1 . . . . . 127 GLU H . 51756 1 505 . 1 . 1 128 128 GLU C C 13 176.3838777 0 . 1 . . . . . 127 GLU C . 51756 1 506 . 1 . 1 128 128 GLU CA C 13 56.80083089 0 . 1 . . . . . 127 GLU CA . 51756 1 507 . 1 . 1 128 128 GLU CB C 13 29.9011977 0 . 1 . . . . . 127 GLU CB . 51756 1 508 . 1 . 1 128 128 GLU N N 15 121.6541182 0.005800913879 . 1 . . . . . 127 GLU N . 51756 1 509 . 1 . 1 129 129 LYS H H 1 8.129814303 0.0006762695821 . 1 . . . . . 128 LYS H . 51756 1 510 . 1 . 1 129 129 LYS C C 13 176.2952266 0 . 1 . . . . . 128 LYS C . 51756 1 511 . 1 . 1 129 129 LYS CA C 13 56.25563783 0 . 1 . . . . . 128 LYS CA . 51756 1 512 . 1 . 1 129 129 LYS CB C 13 32.654189 0 . 1 . . . . . 128 LYS CB . 51756 1 513 . 1 . 1 129 129 LYS N N 15 122.2392037 0.001007100849 . 1 . . . . . 128 LYS N . 51756 1 514 . 1 . 1 130 130 LEU H H 1 8.071326882 0.001480601409 . 1 . . . . . 129 LEU H . 51756 1 515 . 1 . 1 130 130 LEU C C 13 177.2112878 0 . 1 . . . . . 129 LEU C . 51756 1 516 . 1 . 1 130 130 LEU CA C 13 54.91443694 0 . 1 . . . . . 129 LEU CA . 51756 1 517 . 1 . 1 130 130 LEU CB C 13 42.20832327 0 . 1 . . . . . 129 LEU CB . 51756 1 518 . 1 . 1 130 130 LEU N N 15 123.6113584 0.006634874316 . 1 . . . . . 129 LEU N . 51756 1 519 . 1 . 1 131 131 GLU H H 1 8.208870135 0.0019938251 . 1 . . . . . 130 GLU H . 51756 1 520 . 1 . 1 131 131 GLU C C 13 176.0194233 0 . 1 . . . . . 130 GLU C . 51756 1 521 . 1 . 1 131 131 GLU CA C 13 56.162221 0 . 1 . . . . . 130 GLU CA . 51756 1 522 . 1 . 1 131 131 GLU CB C 13 29.99212104 0 . 1 . . . . . 130 GLU CB . 51756 1 523 . 1 . 1 131 131 GLU N N 15 121.618761 0.002775249612 . 1 . . . . . 130 GLU N . 51756 1 524 . 1 . 1 132 132 GLN H H 1 8.180938081 0.0004629594325 . 1 . . . . . 131 GLN H . 51756 1 525 . 1 . 1 132 132 GLN C C 13 175.1980942 0 . 1 . . . . . 131 GLN C . 51756 1 526 . 1 . 1 132 132 GLN N N 15 121.0268034 0.01103800616 . 1 . . . . . 131 GLN N . 51756 1 527 . 1 . 1 133 133 ASN H H 1 8.503047177 0.003483161713 . 1 . . . . . 132 ASN H . 51756 1 528 . 1 . 1 133 133 ASN C C 13 173.4415058 0 . 1 . . . . . 132 ASN C . 51756 1 529 . 1 . 1 133 133 ASN CA C 13 50.68381328 0 . 1 . . . . . 132 ASN CA . 51756 1 530 . 1 . 1 133 133 ASN CB C 13 38.1520108 0 . 1 . . . . . 132 ASN CB . 51756 1 531 . 1 . 1 133 133 ASN N N 15 121.4496197 0 . 1 . . . . . 132 ASN N . 51756 1 532 . 1 . 1 134 134 PRO C C 13 177.0102953 0 . 1 . . . . . 133 PRO C . 51756 1 533 . 1 . 1 134 134 PRO CA C 13 63.44512458 0 . 1 . . . . . 133 PRO CA . 51756 1 534 . 1 . 1 134 134 PRO CB C 13 31.91799218 0 . 1 . . . . . 133 PRO CB . 51756 1 535 . 1 . 1 135 135 GLU H H 1 8.294151173 0.000282846216 . 1 . . . . . 134 GLU H . 51756 1 536 . 1 . 1 135 135 GLU C C 13 176.6384069 0 . 1 . . . . . 134 GLU C . 51756 1 537 . 1 . 1 135 135 GLU CA C 13 56.65003597 0 . 1 . . . . . 134 GLU CA . 51756 1 538 . 1 . 1 135 135 GLU CB C 13 29.74660197 0 . 1 . . . . . 134 GLU CB . 51756 1 539 . 1 . 1 135 135 GLU N N 15 119.8454633 0.006004378029 . 1 . . . . . 134 GLU N . 51756 1 540 . 1 . 1 136 136 GLU H H 1 8.089842992 0.001037737352 . 1 . . . . . 135 GLU H . 51756 1 541 . 1 . 1 136 136 GLU C C 13 176.3651828 0 . 1 . . . . . 135 GLU C . 51756 1 542 . 1 . 1 136 136 GLU CA C 13 56.34174097 0 . 1 . . . . . 135 GLU CA . 51756 1 543 . 1 . 1 136 136 GLU CB C 13 30.18088001 0 . 1 . . . . . 135 GLU CB . 51756 1 544 . 1 . 1 136 136 GLU N N 15 121.3585958 0.004027859027 . 1 . . . . . 135 GLU N . 51756 1 545 . 1 . 1 137 137 SER H H 1 8.132187979 0.001840482058 . 1 . . . . . 136 SER H . 51756 1 546 . 1 . 1 137 137 SER C C 13 174.710659 0 . 1 . . . . . 136 SER C . 51756 1 547 . 1 . 1 137 137 SER CA C 13 58.3104681 0 . 1 . . . . . 136 SER CA . 51756 1 548 . 1 . 1 137 137 SER CB C 13 63.49285275 0 . 1 . . . . . 136 SER CB . 51756 1 549 . 1 . 1 137 137 SER N N 15 116.5663821 0.007193342529 . 1 . . . . . 136 SER N . 51756 1 550 . 1 . 1 138 138 GLN H H 1 8.336347123 0.0007023212942 . 1 . . . . . 137 GLN H . 51756 1 551 . 1 . 1 138 138 GLN C C 13 175.7352494 0 . 1 . . . . . 137 GLN C . 51756 1 552 . 1 . 1 138 138 GLN CA C 13 55.96536667 0 . 1 . . . . . 137 GLN CA . 51756 1 553 . 1 . 1 138 138 GLN CB C 13 29.04775957 0 . 1 . . . . . 137 GLN CB . 51756 1 554 . 1 . 1 138 138 GLN N N 15 122.1902954 0.006288036979 . 1 . . . . . 137 GLN N . 51756 1 555 . 1 . 1 139 139 ASP H H 1 8.192770638 0.0007589558916 . 1 . . . . . 138 ASP H . 51756 1 556 . 1 . 1 139 139 ASP C C 13 176.4942053 0 . 1 . . . . . 138 ASP C . 51756 1 557 . 1 . 1 139 139 ASP CA C 13 54.30371785 0 . 1 . . . . . 138 ASP CA . 51756 1 558 . 1 . 1 139 139 ASP CB C 13 40.62790431 0 . 1 . . . . . 138 ASP CB . 51756 1 559 . 1 . 1 139 139 ASP N N 15 121.1184981 0 . 1 . . . . . 138 ASP N . 51756 1 560 . 1 . 1 140 140 ILE H H 1 7.86936494 0.001406836 . 1 . . . . . 139 ILE H . 51756 1 561 . 1 . 1 140 140 ILE C C 13 176.8869029 0 . 1 . . . . . 139 ILE C . 51756 1 562 . 1 . 1 140 140 ILE CA C 13 61.85758214 0 . 1 . . . . . 139 ILE CA . 51756 1 563 . 1 . 1 140 140 ILE CB C 13 37.94619864 0 . 1 . . . . . 139 ILE CB . 51756 1 564 . 1 . 1 140 140 ILE N N 15 121.6619905 0.004803502181 . 1 . . . . . 139 ILE N . 51756 1 565 . 1 . 1 141 141 LYS H H 1 8.099989891 0.001011524083 . 1 . . . . . 140 LYS H . 51756 1 566 . 1 . 1 141 141 LYS C C 13 177.0477992 0 . 1 . . . . . 140 LYS C . 51756 1 567 . 1 . 1 141 141 LYS CA C 13 56.91418366 0 . 1 . . . . . 140 LYS CA . 51756 1 568 . 1 . 1 141 141 LYS CB C 13 32.20352606 0 . 1 . . . . . 140 LYS CB . 51756 1 569 . 1 . 1 141 141 LYS N N 15 123.786552 0 . 1 . . . . . 140 LYS N . 51756 1 570 . 1 . 1 142 142 ALA H H 1 7.88979698 0.001339810388 . 1 . . . . . 141 ALA H . 51756 1 571 . 1 . 1 142 142 ALA C C 13 178.0205279 0 . 1 . . . . . 141 ALA C . 51756 1 572 . 1 . 1 142 142 ALA CA C 13 52.73817464 0 . 1 . . . . . 141 ALA CA . 51756 1 573 . 1 . 1 142 142 ALA CB C 13 18.66694965 0 . 1 . . . . . 141 ALA CB . 51756 1 574 . 1 . 1 142 142 ALA N N 15 123.3483209 0 . 1 . . . . . 141 ALA N . 51756 1 575 . 1 . 1 143 143 LEU H H 1 7.807779307 0.001231411812 . 1 . . . . . 142 LEU H . 51756 1 576 . 1 . 1 143 143 LEU C C 13 177.574109 0 . 1 . . . . . 142 LEU C . 51756 1 577 . 1 . 1 143 143 LEU CA C 13 55.26780891 0 . 1 . . . . . 142 LEU CA . 51756 1 578 . 1 . 1 143 143 LEU CB C 13 42.02197158 0 . 1 . . . . . 142 LEU CB . 51756 1 579 . 1 . 1 143 143 LEU N N 15 120.1518119 0 . 1 . . . . . 142 LEU N . 51756 1 580 . 1 . 1 144 144 GLN H H 1 8.021383309 0.001034850288 . 1 . . . . . 143 GLN H . 51756 1 581 . 1 . 1 144 144 GLN C C 13 176.013832 0 . 1 . . . . . 143 GLN C . 51756 1 582 . 1 . 1 144 144 GLN CA C 13 55.71227412 0 . 1 . . . . . 143 GLN CA . 51756 1 583 . 1 . 1 144 144 GLN CB C 13 28.84478961 0 . 1 . . . . . 143 GLN CB . 51756 1 584 . 1 . 1 144 144 GLN N N 15 120.4031503 0.01116233089 . 1 . . . . . 143 GLN N . 51756 1 585 . 1 . 1 145 145 LYS H H 1 8.080893969 0.00219102268 . 1 . . . . . 144 LYS H . 51756 1 586 . 1 . 1 145 145 LYS C C 13 176.5248849 0 . 1 . . . . . 144 LYS C . 51756 1 587 . 1 . 1 145 145 LYS CA C 13 56.5699097 0 . 1 . . . . . 144 LYS CA . 51756 1 588 . 1 . 1 145 145 LYS CB C 13 32.7598582 0 . 1 . . . . . 144 LYS CB . 51756 1 589 . 1 . 1 145 145 LYS N N 15 122.2140758 0 . 1 . . . . . 144 LYS N . 51756 1 590 . 1 . 1 146 146 GLU H H 1 8.253922171 0.001453646636 . 1 . . . . . 145 GLU H . 51756 1 591 . 1 . 1 146 146 GLU C C 13 175.9389041 0 . 1 . . . . . 145 GLU C . 51756 1 592 . 1 . 1 146 146 GLU CA C 13 56.59472448 0 . 1 . . . . . 145 GLU CA . 51756 1 593 . 1 . 1 146 146 GLU CB C 13 29.94263534 0 . 1 . . . . . 145 GLU CB . 51756 1 594 . 1 . 1 146 146 GLU N N 15 120.9896066 0 . 1 . . . . . 145 GLU N . 51756 1 595 . 1 . 1 147 147 ASN H H 1 8.240945441 0.0004268580217 . 1 . . . . . 146 ASN H . 51756 1 596 . 1 . 1 147 147 ASN C C 13 174.6771128 0 . 1 . . . . . 146 ASN C . 51756 1 597 . 1 . 1 147 147 ASN CA C 13 53.01685145 0 . 1 . . . . . 146 ASN CA . 51756 1 598 . 1 . 1 147 147 ASN CB C 13 38.47677579 0 . 1 . . . . . 146 ASN CB . 51756 1 599 . 1 . 1 147 147 ASN N N 15 119.2100275 0.006429502496 . 1 . . . . . 146 ASN N . 51756 1 600 . 1 . 1 148 148 LEU H H 1 7.90360753 0.001198708286 . 1 . . . . . 147 LEU H . 51756 1 601 . 1 . 1 148 148 LEU C C 13 176.5572994 0 . 1 . . . . . 147 LEU C . 51756 1 602 . 1 . 1 148 148 LEU CA C 13 55.01064498 0 . 1 . . . . . 147 LEU CA . 51756 1 603 . 1 . 1 148 148 LEU CB C 13 42.12055366 0 . 1 . . . . . 147 LEU CB . 51756 1 604 . 1 . 1 148 148 LEU N N 15 121.9829475 0 . 1 . . . . . 147 LEU N . 51756 1 605 . 1 . 1 149 149 TYR H H 1 7.830743222 0.002044258384 . 1 . . . . . 148 TYR H . 51756 1 606 . 1 . 1 149 149 TYR C C 13 174.9898193 0 . 1 . . . . . 148 TYR C . 51756 1 607 . 1 . 1 149 149 TYR CA C 13 57.49602902 0 . 1 . . . . . 148 TYR CA . 51756 1 608 . 1 . 1 149 149 TYR CB C 13 38.55438697 0 . 1 . . . . . 148 TYR CB . 51756 1 609 . 1 . 1 149 149 TYR N N 15 119.6026499 0.00158802152 . 1 . . . . . 148 TYR N . 51756 1 610 . 1 . 1 150 150 PHE H H 1 7.843844369 0.00161533342 . 1 . . . . . 149 PHE H . 51756 1 611 . 1 . 1 150 150 PHE C C 13 174.2521254 0 . 1 . . . . . 149 PHE C . 51756 1 612 . 1 . 1 150 150 PHE CA C 13 57.46119094 0 . 1 . . . . . 149 PHE CA . 51756 1 613 . 1 . 1 150 150 PHE CB C 13 39.42707347 0 . 1 . . . . . 149 PHE CB . 51756 1 614 . 1 . 1 150 150 PHE N N 15 121.5281457 0.0009893965426 . 1 . . . . . 149 PHE N . 51756 1 615 . 1 . 1 151 151 GLN H H 1 7.578448876 0.001423718621 . 1 . . . . . 150 GLN H . 51756 1 616 . 1 . 1 151 151 GLN C C 13 180.0279115 0 . 1 . . . . . 150 GLN C . 51756 1 617 . 1 . 1 151 151 GLN CA C 13 57.13149734 0 . 1 . . . . . 150 GLN CA . 51756 1 618 . 1 . 1 151 151 GLN CB C 13 30.36917147 0 . 1 . . . . . 150 GLN CB . 51756 1 619 . 1 . 1 151 151 GLN N N 15 126.0618087 0.007293166456 . 1 . . . . . 150 GLN N . 51756 1 stop_ save_