data_51566 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51566 _Entry.Title ; Chemical Shift Assignment of Inhibitor-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-15 _Entry.Accession_date 2022-08-15 _Entry.Last_release_date 2022-08-16 _Entry.Original_release_date 2022-08-16 _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 . _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 Gautam Srivastava . . . 0000-0002-8703-8903 51566 2 Nicolas Bolik-Coulon . . . 0000-0002-2759-5767 51566 3 Rebecca Page . . . 0000-0002-8703-8903 51566 4 Wofgang Peti . . . 0000-0003-2151-8012 51566 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51566 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 51566 '15N chemical shifts' 110 51566 '1H chemical shifts' 110 51566 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 . . 2023-04-11 2022-08-15 update BMRB 'update entry citation' 51566 1 . . 2023-02-02 2022-08-15 original author 'original release' 51566 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51565 'Chemical Shift Assignment of Inhibitor-3_1-78' 51566 PDB 8DWK . 51566 PDB 8DWL . 51566 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51566 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37002212 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Inhibitor-3 inhibits Protein Phosphatase 1 via a metal binding dynamic protein-protein interaction ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1798 _Citation.Page_last 1798 _Citation.Year 2023 _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 Gautam Srivastava . . . . 51566 1 2 Meng Choy . . . . 51566 1 3 Nicolas Bolik-Coulon . . . . 51566 1 4 Rebecca Page . . . . 51566 1 5 Wofgang Peti . . . . 51566 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51566 _Assembly.ID 1 _Assembly.Name Inhibitor-3 _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 13952 _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 Inhibitor-3 1 $entity_1 . . yes native no no . . . 51566 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes NCBI NP_068778.1 . . . . . . 51566 1 yes PDB 8DWK . . 'X-ray crystallography' 2.5 . . 51566 1 yes PDB 8DWL . . 'X-ray crystallography' 2 . . 51566 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibitor-3 is an inhibitor of PP1 with putative roles in PP1 maturation and the regulation of PP1 activity.' 51566 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51566 _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 ; GAMGASMAEAGAGLSETVTE TTVTVTTEPENRSLTIKLRK RKPEKKVEWTSDTVDNEHMG RRSSKCCCIYEKPRAFGESS TESDEEEEEGCGHTHCVRGH RKGRRRATLGPTPTTPPQPP DPSQPPPGPMQH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'N-terminal 6 residues "GAMGAS" are from cloning artifact' _Entity.Polymer_author_seq_details 'Human Inhibitor-3; 126 amino acids starting with MAEAGA' _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 132 _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 None _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13952 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Inhibitor-3 molecule interact with Protein Phosphatase 1 (PP1) and inhibit its function using multiple 3-4 amino acid short linear motifs (SLIMs). ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NP_068778.1 . . . . . . . . . . . . . . . . 51566 1 2 yes PDB 8DWL . I3_27-68:PP1a_7-300 . . . . . . . . . . . . . . 51566 1 3 yes PDB 8DWK . I3_27-68:PP1a_7-300 . . . . . . . . . . . . . . 51566 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor-3 is an inhibitor of PP1 with putative roles in PP1 maturation and the regulation of PP1 activity.' 51566 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 . GLY . 51566 1 2 . ALA . 51566 1 3 . MET . 51566 1 4 . GLY . 51566 1 5 . ALA . 51566 1 6 . SER . 51566 1 7 . MET . 51566 1 8 . ALA . 51566 1 9 . GLU . 51566 1 10 . ALA . 51566 1 11 . GLY . 51566 1 12 . ALA . 51566 1 13 . GLY . 51566 1 14 . LEU . 51566 1 15 . SER . 51566 1 16 . GLU . 51566 1 17 . THR . 51566 1 18 . VAL . 51566 1 19 . THR . 51566 1 20 . GLU . 51566 1 21 . THR . 51566 1 22 . THR . 51566 1 23 . VAL . 51566 1 24 . THR . 51566 1 25 . VAL . 51566 1 26 . THR . 51566 1 27 . THR . 51566 1 28 . GLU . 51566 1 29 . PRO . 51566 1 30 . GLU . 51566 1 31 . ASN . 51566 1 32 . ARG . 51566 1 33 . SER . 51566 1 34 . LEU . 51566 1 35 . THR . 51566 1 36 . ILE . 51566 1 37 . LYS . 51566 1 38 . LEU . 51566 1 39 . ARG . 51566 1 40 . LYS . 51566 1 41 . ARG . 51566 1 42 . LYS . 51566 1 43 . PRO . 51566 1 44 . GLU . 51566 1 45 . LYS . 51566 1 46 . LYS . 51566 1 47 . VAL . 51566 1 48 . GLU . 51566 1 49 . TRP . 51566 1 50 . THR . 51566 1 51 . SER . 51566 1 52 . ASP . 51566 1 53 . THR . 51566 1 54 . VAL . 51566 1 55 . ASP . 51566 1 56 . ASN . 51566 1 57 . GLU . 51566 1 58 . HIS . 51566 1 59 . MET . 51566 1 60 . GLY . 51566 1 61 . ARG . 51566 1 62 . ARG . 51566 1 63 . SER . 51566 1 64 . SER . 51566 1 65 . LYS . 51566 1 66 . CYS . 51566 1 67 . CYS . 51566 1 68 . CYS . 51566 1 69 . ILE . 51566 1 70 . TYR . 51566 1 71 . GLU . 51566 1 72 . LYS . 51566 1 73 . PRO . 51566 1 74 . ARG . 51566 1 75 . ALA . 51566 1 76 . PHE . 51566 1 77 . GLY . 51566 1 78 . GLU . 51566 1 79 . SER . 51566 1 80 . SER . 51566 1 81 . THR . 51566 1 82 . GLU . 51566 1 83 . SER . 51566 1 84 . ASP . 51566 1 85 . GLU . 51566 1 86 . GLU . 51566 1 87 . GLU . 51566 1 88 . GLU . 51566 1 89 . GLU . 51566 1 90 . GLY . 51566 1 91 . CYS . 51566 1 92 . GLY . 51566 1 93 . HIS . 51566 1 94 . THR . 51566 1 95 . HIS . 51566 1 96 . CYS . 51566 1 97 . VAL . 51566 1 98 . ARG . 51566 1 99 . GLY . 51566 1 100 . HIS . 51566 1 101 . ARG . 51566 1 102 . LYS . 51566 1 103 . GLY . 51566 1 104 . ARG . 51566 1 105 . ARG . 51566 1 106 . ARG . 51566 1 107 . ALA . 51566 1 108 . THR . 51566 1 109 . LEU . 51566 1 110 . GLY . 51566 1 111 . PRO . 51566 1 112 . THR . 51566 1 113 . PRO . 51566 1 114 . THR . 51566 1 115 . THR . 51566 1 116 . PRO . 51566 1 117 . PRO . 51566 1 118 . GLN . 51566 1 119 . PRO . 51566 1 120 . PRO . 51566 1 121 . ASP . 51566 1 122 . PRO . 51566 1 123 . SER . 51566 1 124 . GLN . 51566 1 125 . PRO . 51566 1 126 . PRO . 51566 1 127 . PRO . 51566 1 128 . GLY . 51566 1 129 . PRO . 51566 1 130 . MET . 51566 1 131 . GLN . 51566 1 132 . HIS . 51566 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 51566 1 . ALA 2 2 51566 1 . MET 3 3 51566 1 . GLY 4 4 51566 1 . ALA 5 5 51566 1 . SER 6 6 51566 1 . MET 7 7 51566 1 . ALA 8 8 51566 1 . GLU 9 9 51566 1 . ALA 10 10 51566 1 . GLY 11 11 51566 1 . ALA 12 12 51566 1 . GLY 13 13 51566 1 . LEU 14 14 51566 1 . SER 15 15 51566 1 . GLU 16 16 51566 1 . THR 17 17 51566 1 . VAL 18 18 51566 1 . THR 19 19 51566 1 . GLU 20 20 51566 1 . THR 21 21 51566 1 . THR 22 22 51566 1 . VAL 23 23 51566 1 . THR 24 24 51566 1 . VAL 25 25 51566 1 . THR 26 26 51566 1 . THR 27 27 51566 1 . GLU 28 28 51566 1 . PRO 29 29 51566 1 . GLU 30 30 51566 1 . ASN 31 31 51566 1 . ARG 32 32 51566 1 . SER 33 33 51566 1 . LEU 34 34 51566 1 . THR 35 35 51566 1 . ILE 36 36 51566 1 . LYS 37 37 51566 1 . LEU 38 38 51566 1 . ARG 39 39 51566 1 . LYS 40 40 51566 1 . ARG 41 41 51566 1 . LYS 42 42 51566 1 . PRO 43 43 51566 1 . GLU 44 44 51566 1 . LYS 45 45 51566 1 . LYS 46 46 51566 1 . VAL 47 47 51566 1 . GLU 48 48 51566 1 . TRP 49 49 51566 1 . THR 50 50 51566 1 . SER 51 51 51566 1 . ASP 52 52 51566 1 . THR 53 53 51566 1 . VAL 54 54 51566 1 . ASP 55 55 51566 1 . ASN 56 56 51566 1 . GLU 57 57 51566 1 . HIS 58 58 51566 1 . MET 59 59 51566 1 . GLY 60 60 51566 1 . ARG 61 61 51566 1 . ARG 62 62 51566 1 . SER 63 63 51566 1 . SER 64 64 51566 1 . LYS 65 65 51566 1 . CYS 66 66 51566 1 . CYS 67 67 51566 1 . CYS 68 68 51566 1 . ILE 69 69 51566 1 . TYR 70 70 51566 1 . GLU 71 71 51566 1 . LYS 72 72 51566 1 . PRO 73 73 51566 1 . ARG 74 74 51566 1 . ALA 75 75 51566 1 . PHE 76 76 51566 1 . GLY 77 77 51566 1 . GLU 78 78 51566 1 . SER 79 79 51566 1 . SER 80 80 51566 1 . THR 81 81 51566 1 . GLU 82 82 51566 1 . SER 83 83 51566 1 . ASP 84 84 51566 1 . GLU 85 85 51566 1 . GLU 86 86 51566 1 . GLU 87 87 51566 1 . GLU 88 88 51566 1 . GLU 89 89 51566 1 . GLY 90 90 51566 1 . CYS 91 91 51566 1 . GLY 92 92 51566 1 . HIS 93 93 51566 1 . THR 94 94 51566 1 . HIS 95 95 51566 1 . CYS 96 96 51566 1 . VAL 97 97 51566 1 . ARG 98 98 51566 1 . GLY 99 99 51566 1 . HIS 100 100 51566 1 . ARG 101 101 51566 1 . LYS 102 102 51566 1 . GLY 103 103 51566 1 . ARG 104 104 51566 1 . ARG 105 105 51566 1 . ARG 106 106 51566 1 . ALA 107 107 51566 1 . THR 108 108 51566 1 . LEU 109 109 51566 1 . GLY 110 110 51566 1 . PRO 111 111 51566 1 . THR 112 112 51566 1 . PRO 113 113 51566 1 . THR 114 114 51566 1 . THR 115 115 51566 1 . PRO 116 116 51566 1 . PRO 117 117 51566 1 . GLN 118 118 51566 1 . PRO 119 119 51566 1 . PRO 120 120 51566 1 . ASP 121 121 51566 1 . PRO 122 122 51566 1 . SER 123 123 51566 1 . GLN 124 124 51566 1 . PRO 125 125 51566 1 . PRO 126 126 51566 1 . PRO 127 127 51566 1 . GLY 128 128 51566 1 . PRO 129 129 51566 1 . MET 130 130 51566 1 . GLN 131 131 51566 1 . HIS 132 132 51566 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 51566 _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 . . . . . . . . . . . . . 51566 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 51566 _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)' . . plasmid . . pET-M30-MBP . . . 51566 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51566 _Sample.ID 1 _Sample.Name Inhibitor-3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.25 mM Inhibitor-3, 20 mM Bis-Tris pH 5.6, 100 mM NaCl, 0.5 mM TCEP; 283 K; 600 MHz' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Inhibitor-3 '[U-99% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51566 1 2 Inhibitor-3 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 51566 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 51566 1 4 NaCl 'natural abundance' . . . . . . 0.1 . . M . . . . 51566 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51566 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 51566 _Sample_condition_list.ID 1 _Sample_condition_list.Name Inhibitor-3_conditions _Sample_condition_list.Details '0.25 mM Inhibitor-3, 20 mM Bis-Tris pH 5.6, 100 mM NaCl, 0.5 mM TCEP; 283 K; 600 MHz' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51566 1 pH 5.6 . pH 51566 1 pressure 1 . atm 51566 1 temperature 283 . K 51566 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51566 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version CARA_1.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51566 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51566 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51566 2 processing . 51566 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51566 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51566 3 'data analysis' . 51566 3 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 51566 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR spectrometer' _NMR_spectrometer.Details Bruker _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51566 _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 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 1 5 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 1 6 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51566 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 51566 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 external indirect 0.2514495 . . . . . 51566 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51566 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 51566 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 51566 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name I3_1-126 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 51566 1 2 '3D HNCA' . . . 51566 1 3 '3D HNCACB' . . . 51566 1 4 '3D HNCO' . . . 51566 1 5 '3D HN(CO)CA' . . . 51566 1 6 '2D 1H-15N HSQC' . . . 51566 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 3 $software_3 . . 51566 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 1 1 GLY CA C 13 43.012 0.04 . 1 . . . . . 1 GLY CA . 51566 1 2 . 1 . 1 2 2 ALA H H 1 8.488 0.00 . 1 . . . . . 2 ALA H . 51566 1 3 . 1 . 1 2 2 ALA CA C 13 52.386 0.04 . 1 . . . . . 2 ALA CA . 51566 1 4 . 1 . 1 2 2 ALA CB C 13 19.164 0.02 . 1 . . . . . 2 ALA CB . 51566 1 5 . 1 . 1 2 2 ALA N N 15 123.559 0.00 . 1 . . . . . 2 ALA N . 51566 1 6 . 1 . 1 3 3 MET H H 1 8.433 0.00 . 1 . . . . . 3 MET H . 51566 1 7 . 1 . 1 3 3 MET CA C 13 55.399 0.13 . 1 . . . . . 3 MET CA . 51566 1 8 . 1 . 1 3 3 MET CB C 13 32.375 0.12 . 1 . . . . . 3 MET CB . 51566 1 9 . 1 . 1 3 3 MET N N 15 120.043 0.00 . 1 . . . . . 3 MET N . 51566 1 10 . 1 . 1 4 4 GLY H H 1 8.288 0.00 . 1 . . . . . 4 GLY H . 51566 1 11 . 1 . 1 4 4 GLY CA C 13 45.038 0.02 . 1 . . . . . 4 GLY CA . 51566 1 12 . 1 . 1 4 4 GLY N N 15 110.618 0.00 . 1 . . . . . 4 GLY N . 51566 1 13 . 1 . 1 5 5 ALA H H 1 8.051 0.00 . 1 . . . . . 5 ALA H . 51566 1 14 . 1 . 1 5 5 ALA CA C 13 52.373 0.04 . 1 . . . . . 5 ALA CA . 51566 1 15 . 1 . 1 5 5 ALA CB C 13 19.218 0.05 . 1 . . . . . 5 ALA CB . 51566 1 16 . 1 . 1 5 5 ALA N N 15 123.800 0.00 . 1 . . . . . 5 ALA N . 51566 1 17 . 1 . 1 6 6 SER H H 1 8.217 0.00 . 1 . . . . . 6 SER H . 51566 1 18 . 1 . 1 6 6 SER CA C 13 58.237 0.04 . 1 . . . . . 6 SER CA . 51566 1 19 . 1 . 1 6 6 SER CB C 13 63.549 0.01 . 1 . . . . . 6 SER CB . 51566 1 20 . 1 . 1 6 6 SER N N 15 115.102 0.00 . 1 . . . . . 6 SER N . 51566 1 21 . 1 . 1 7 7 MET H H 1 8.263 0.00 . 1 . . . . . 7 MET H . 51566 1 22 . 1 . 1 7 7 MET CA C 13 55.354 0.15 . 1 . . . . . 7 MET CA . 51566 1 23 . 1 . 1 7 7 MET CB C 13 32.461 0.15 . 1 . . . . . 7 MET CB . 51566 1 24 . 1 . 1 7 7 MET N N 15 122.320 0.00 . 1 . . . . . 7 MET N . 51566 1 25 . 1 . 1 8 8 ALA H H 1 8.102 0.00 . 1 . . . . . 8 ALA H . 51566 1 26 . 1 . 1 8 8 ALA CA C 13 52.502 0.06 . 1 . . . . . 8 ALA CA . 51566 1 27 . 1 . 1 8 8 ALA CB C 13 18.988 0.04 . 1 . . . . . 8 ALA CB . 51566 1 28 . 1 . 1 8 8 ALA N N 15 124.684 0.00 . 1 . . . . . 8 ALA N . 51566 1 29 . 1 . 1 9 9 GLU H H 1 8.167 0.00 . 1 . . . . . 9 GLU H . 51566 1 30 . 1 . 1 9 9 GLU CA C 13 56.284 0.06 . 1 . . . . . 9 GLU CA . 51566 1 31 . 1 . 1 9 9 GLU CB C 13 30.015 0.01 . 1 . . . . . 9 GLU CB . 51566 1 32 . 1 . 1 9 9 GLU N N 15 120.095 0.00 . 1 . . . . . 9 GLU N . 51566 1 33 . 1 . 1 10 10 ALA H H 1 8.196 0.00 . 1 . . . . . 10 ALA H . 51566 1 34 . 1 . 1 10 10 ALA CA C 13 52.743 0.04 . 1 . . . . . 10 ALA CA . 51566 1 35 . 1 . 1 10 10 ALA CB C 13 18.875 0.06 . 1 . . . . . 10 ALA CB . 51566 1 36 . 1 . 1 10 10 ALA N N 15 125.030 0.00 . 1 . . . . . 10 ALA N . 51566 1 37 . 1 . 1 11 11 GLY H H 1 8.230 0.00 . 1 . . . . . 11 GLY H . 51566 1 38 . 1 . 1 11 11 GLY CA C 13 45.085 0.02 . 1 . . . . . 11 GLY CA . 51566 1 39 . 1 . 1 11 11 GLY N N 15 108.111 0.00 . 1 . . . . . 11 GLY N . 51566 1 40 . 1 . 1 12 12 ALA H H 1 7.980 0.00 . 1 . . . . . 12 ALA H . 51566 1 41 . 1 . 1 12 12 ALA CA C 13 52.529 0.03 . 1 . . . . . 12 ALA CA . 51566 1 42 . 1 . 1 12 12 ALA CB C 13 19.097 0.03 . 1 . . . . . 12 ALA CB . 51566 1 43 . 1 . 1 12 12 ALA N N 15 123.539 0.00 . 1 . . . . . 12 ALA N . 51566 1 44 . 1 . 1 13 13 GLY H H 1 8.287 0.00 . 1 . . . . . 13 GLY H . 51566 1 45 . 1 . 1 13 13 GLY CA C 13 45.118 0.02 . 1 . . . . . 13 GLY CA . 51566 1 46 . 1 . 1 13 13 GLY N N 15 108.049 0.00 . 1 . . . . . 13 GLY N . 51566 1 47 . 1 . 1 14 14 LEU H H 1 7.943 0.00 . 1 . . . . . 14 LEU H . 51566 1 48 . 1 . 1 14 14 LEU CA C 13 54.927 0.07 . 1 . . . . . 14 LEU CA . 51566 1 49 . 1 . 1 14 14 LEU CB C 13 42.157 0.08 . 1 . . . . . 14 LEU CB . 51566 1 50 . 1 . 1 14 14 LEU N N 15 121.375 0.00 . 1 . . . . . 14 LEU N . 51566 1 51 . 1 . 1 15 15 SER H H 1 8.206 0.00 . 1 . . . . . 15 SER H . 51566 1 52 . 1 . 1 15 15 SER CA C 13 58.165 0.06 . 1 . . . . . 15 SER CA . 51566 1 53 . 1 . 1 15 15 SER CB C 13 63.550 0.02 . 1 . . . . . 15 SER CB . 51566 1 54 . 1 . 1 15 15 SER N N 15 116.507 0.00 . 1 . . . . . 15 SER N . 51566 1 55 . 1 . 1 16 16 GLU H H 1 8.307 0.00 . 1 . . . . . 16 GLU H . 51566 1 56 . 1 . 1 16 16 GLU CA C 13 56.305 0.04 . 1 . . . . . 16 GLU CA . 51566 1 57 . 1 . 1 16 16 GLU CB C 13 30.244 0.04 . 1 . . . . . 16 GLU CB . 51566 1 58 . 1 . 1 16 16 GLU N N 15 122.636 0.00 . 1 . . . . . 16 GLU N . 51566 1 59 . 1 . 1 17 17 THR H H 1 8.114 0.00 . 1 . . . . . 17 THR H . 51566 1 60 . 1 . 1 17 17 THR CA C 13 61.882 0.15 . 1 . . . . . 17 THR CA . 51566 1 61 . 1 . 1 17 17 THR CB C 13 69.599 0.09 . 1 . . . . . 17 THR CB . 51566 1 62 . 1 . 1 17 17 THR N N 15 116.300 0.00 . 1 . . . . . 17 THR N . 51566 1 63 . 1 . 1 18 18 VAL H H 1 8.198 0.00 . 1 . . . . . 18 VAL H . 51566 1 64 . 1 . 1 18 18 VAL CA C 13 61.987 0.09 . 1 . . . . . 18 VAL CA . 51566 1 65 . 1 . 1 18 18 VAL CB C 13 32.636 0.06 . 1 . . . . . 18 VAL CB . 51566 1 66 . 1 . 1 18 18 VAL N N 15 123.980 0.00 . 1 . . . . . 18 VAL N . 51566 1 67 . 1 . 1 19 19 THR H H 1 8.194 0.00 . 1 . . . . . 19 THR H . 51566 1 68 . 1 . 1 19 19 THR CA C 13 61.695 0.10 . 1 . . . . . 19 THR CA . 51566 1 69 . 1 . 1 19 19 THR CB C 13 69.606 0.08 . 1 . . . . . 19 THR CB . 51566 1 70 . 1 . 1 19 19 THR N N 15 119.234 0.00 . 1 . . . . . 19 THR N . 51566 1 71 . 1 . 1 20 20 GLU H H 1 8.363 0.00 . 1 . . . . . 20 GLU H . 51566 1 72 . 1 . 1 20 20 GLU CA C 13 56.375 0.05 . 1 . . . . . 20 GLU CA . 51566 1 73 . 1 . 1 20 20 GLU CB C 13 30.244 0.02 . 1 . . . . . 20 GLU CB . 51566 1 74 . 1 . 1 20 20 GLU N N 15 124.018 0.00 . 1 . . . . . 20 GLU N . 51566 1 75 . 1 . 1 21 21 THR H H 1 8.183 0.00 . 1 . . . . . 21 THR H . 51566 1 76 . 1 . 1 21 21 THR CA C 13 61.711 0.10 . 1 . . . . . 21 THR CA . 51566 1 77 . 1 . 1 21 21 THR CB C 13 69.481 0.09 . 1 . . . . . 21 THR CB . 51566 1 78 . 1 . 1 21 21 THR N N 15 116.100 0.00 . 1 . . . . . 21 THR N . 51566 1 79 . 1 . 1 22 22 THR H H 1 8.100 0.00 . 1 . . . . . 22 THR H . 51566 1 80 . 1 . 1 22 22 THR CA C 13 61.883 0.05 . 1 . . . . . 22 THR CA . 51566 1 81 . 1 . 1 22 22 THR CB C 13 69.561 0.08 . 1 . . . . . 22 THR CB . 51566 1 82 . 1 . 1 22 22 THR N N 15 117.955 0.00 . 1 . . . . . 22 THR N . 51566 1 83 . 1 . 1 23 23 VAL H H 1 8.174 0.00 . 1 . . . . . 23 VAL H . 51566 1 84 . 1 . 1 23 23 VAL CA C 13 62.012 0.12 . 1 . . . . . 23 VAL CA . 51566 1 85 . 1 . 1 23 23 VAL CB C 13 32.648 0.04 . 1 . . . . . 23 VAL CB . 51566 1 86 . 1 . 1 23 23 VAL N N 15 124.005 0.00 . 1 . . . . . 23 VAL N . 51566 1 87 . 1 . 1 24 24 THR H H 1 8.236 0.00 . 1 . . . . . 24 THR H . 51566 1 88 . 1 . 1 24 24 THR CA C 13 61.821 0.07 . 1 . . . . . 24 THR CA . 51566 1 89 . 1 . 1 24 24 THR CB C 13 69.581 0.08 . 1 . . . . . 24 THR CB . 51566 1 90 . 1 . 1 24 24 THR N N 15 120.340 0.00 . 1 . . . . . 24 THR N . 51566 1 91 . 1 . 1 25 25 VAL H H 1 8.137 0.00 . 1 . . . . . 25 VAL H . 51566 1 92 . 1 . 1 25 25 VAL CA C 13 61.953 0.11 . 1 . . . . . 25 VAL CA . 51566 1 93 . 1 . 1 25 25 VAL CB C 13 32.666 0.07 . 1 . . . . . 25 VAL CB . 51566 1 94 . 1 . 1 25 25 VAL N N 15 123.732 0.00 . 1 . . . . . 25 VAL N . 51566 1 95 . 1 . 1 26 26 THR H H 1 8.230 0.00 . 1 . . . . . 26 THR H . 51566 1 96 . 1 . 1 26 26 THR CA C 13 61.477 0.16 . 1 . . . . . 26 THR CA . 51566 1 97 . 1 . 1 26 26 THR CB C 13 69.535 0.07 . 1 . . . . . 26 THR CB . 51566 1 98 . 1 . 1 26 26 THR N N 15 118.954 0.00 . 1 . . . . . 26 THR N . 51566 1 99 . 1 . 1 27 27 THR H H 1 8.045 0.00 . 1 . . . . . 27 THR H . 51566 1 100 . 1 . 1 27 27 THR CA C 13 61.503 0.12 . 1 . . . . . 27 THR CA . 51566 1 101 . 1 . 1 27 27 THR CB C 13 69.587 0.07 . 1 . . . . . 27 THR CB . 51566 1 102 . 1 . 1 27 27 THR N N 15 116.706 0.00 . 1 . . . . . 27 THR N . 51566 1 103 . 1 . 1 28 28 GLU H H 1 8.310 0.00 . 1 . . . . . 28 GLU H . 51566 1 104 . 1 . 1 28 28 GLU CA C 13 54.315 0.00 . 1 . . . . . 28 GLU CA . 51566 1 105 . 1 . 1 28 28 GLU CB C 13 29.338 0.00 . 1 . . . . . 28 GLU CB . 51566 1 106 . 1 . 1 28 28 GLU N N 15 124.702 0.00 . 1 . . . . . 28 GLU N . 51566 1 107 . 1 . 1 29 29 PRO CA C 13 63.120 0.13 . 1 . . . . . 29 PRO CA . 51566 1 108 . 1 . 1 29 29 PRO CB C 13 31.936 0.05 . 1 . . . . . 29 PRO CB . 51566 1 109 . 1 . 1 30 30 GLU H H 1 8.431 0.00 . 1 . . . . . 30 GLU H . 51566 1 110 . 1 . 1 30 30 GLU CA C 13 56.752 0.10 . 1 . . . . . 30 GLU CA . 51566 1 111 . 1 . 1 30 30 GLU CB C 13 29.895 0.08 . 1 . . . . . 30 GLU CB . 51566 1 112 . 1 . 1 30 30 GLU N N 15 120.775 0.00 . 1 . . . . . 30 GLU N . 51566 1 113 . 1 . 1 31 31 ASN H H 1 8.316 0.00 . 1 . . . . . 31 ASN H . 51566 1 114 . 1 . 1 31 31 ASN CA C 13 53.036 0.17 . 1 . . . . . 31 ASN CA . 51566 1 115 . 1 . 1 31 31 ASN CB C 13 38.346 0.08 . 1 . . . . . 31 ASN CB . 51566 1 116 . 1 . 1 31 31 ASN N N 15 119.798 0.00 . 1 . . . . . 31 ASN N . 51566 1 117 . 1 . 1 32 32 ARG H H 1 8.257 0.00 . 1 . . . . . 32 ARG H . 51566 1 118 . 1 . 1 32 32 ARG CA C 13 56.522 0.10 . 1 . . . . . 32 ARG CA . 51566 1 119 . 1 . 1 32 32 ARG CB C 13 30.198 0.02 . 1 . . . . . 32 ARG CB . 51566 1 120 . 1 . 1 32 32 ARG N N 15 122.231 0.00 . 1 . . . . . 32 ARG N . 51566 1 121 . 1 . 1 33 33 SER H H 1 8.153 0.00 . 1 . . . . . 33 SER H . 51566 1 122 . 1 . 1 33 33 SER CA C 13 58.747 0.13 . 1 . . . . . 33 SER CA . 51566 1 123 . 1 . 1 33 33 SER CB C 13 63.269 0.01 . 1 . . . . . 33 SER CB . 51566 1 124 . 1 . 1 33 33 SER N N 15 115.889 0.00 . 1 . . . . . 33 SER N . 51566 1 125 . 1 . 1 34 34 LEU H H 1 7.988 0.00 . 1 . . . . . 34 LEU H . 51566 1 126 . 1 . 1 34 34 LEU CA C 13 55.375 0.21 . 1 . . . . . 34 LEU CA . 51566 1 127 . 1 . 1 34 34 LEU CB C 13 41.931 0.23 . 1 . . . . . 34 LEU CB . 51566 1 128 . 1 . 1 34 34 LEU N N 15 123.427 0.00 . 1 . . . . . 34 LEU N . 51566 1 129 . 1 . 1 35 35 THR H H 1 7.878 0.00 . 1 . . . . . 35 THR H . 51566 1 130 . 1 . 1 35 35 THR CA C 13 62.386 0.14 . 1 . . . . . 35 THR CA . 51566 1 131 . 1 . 1 35 35 THR CB C 13 69.299 0.06 . 1 . . . . . 35 THR CB . 51566 1 132 . 1 . 1 35 35 THR N N 15 114.626 0.00 . 1 . . . . . 35 THR N . 51566 1 133 . 1 . 1 36 36 ILE H H 1 7.888 0.00 . 1 . . . . . 36 ILE H . 51566 1 134 . 1 . 1 36 36 ILE CA C 13 61.553 0.07 . 1 . . . . . 36 ILE CA . 51566 1 135 . 1 . 1 36 36 ILE CB C 13 38.311 0.10 . 1 . . . . . 36 ILE CB . 51566 1 136 . 1 . 1 36 36 ILE N N 15 123.379 0.00 . 1 . . . . . 36 ILE N . 51566 1 137 . 1 . 1 37 37 LYS H H 1 8.102 0.00 . 1 . . . . . 37 LYS H . 51566 1 138 . 1 . 1 37 37 LYS CA C 13 56.425 0.10 . 1 . . . . . 37 LYS CA . 51566 1 139 . 1 . 1 37 37 LYS CB C 13 32.619 0.05 . 1 . . . . . 37 LYS CB . 51566 1 140 . 1 . 1 37 37 LYS N N 15 124.819 0.00 . 1 . . . . . 37 LYS N . 51566 1 141 . 1 . 1 38 38 LEU H H 1 8.008 0.00 . 1 . . . . . 38 LEU H . 51566 1 142 . 1 . 1 38 38 LEU CA C 13 54.934 0.12 . 1 . . . . . 38 LEU CA . 51566 1 143 . 1 . 1 38 38 LEU CB C 13 42.101 0.09 . 1 . . . . . 38 LEU CB . 51566 1 144 . 1 . 1 38 38 LEU N N 15 122.830 0.00 . 1 . . . . . 38 LEU N . 51566 1 145 . 1 . 1 39 39 ARG H H 1 8.094 0.00 . 1 . . . . . 39 ARG H . 51566 1 146 . 1 . 1 39 39 ARG CA C 13 55.743 0.22 . 1 . . . . . 39 ARG CA . 51566 1 147 . 1 . 1 39 39 ARG CB C 13 30.663 0.03 . 1 . . . . . 39 ARG CB . 51566 1 148 . 1 . 1 39 39 ARG N N 15 122.106 0.00 . 1 . . . . . 39 ARG N . 51566 1 149 . 1 . 1 40 40 LYS H H 1 8.157 0.00 . 1 . . . . . 40 LYS H . 51566 1 150 . 1 . 1 40 40 LYS CA C 13 54.156 0.05 . 1 . . . . . 40 LYS CA . 51566 1 151 . 1 . 1 40 40 LYS CB C 13 32.414 0.00 . 1 . . . . . 40 LYS CB . 51566 1 152 . 1 . 1 40 40 LYS N N 15 124.328 0.00 . 1 . . . . . 40 LYS N . 51566 1 153 . 1 . 1 41 41 ARG CA C 13 55.655 0.00 . 1 . . . . . 41 ARG CA . 51566 1 154 . 1 . 1 41 41 ARG CB C 13 31.039 0.14 . 1 . . . . . 41 ARG CB . 51566 1 155 . 1 . 1 42 42 LYS H H 1 8.319 0.00 . 1 . . . . . 42 LYS H . 51566 1 156 . 1 . 1 42 42 LYS CA C 13 55.770 0.00 . 1 . . . . . 42 LYS CA . 51566 1 157 . 1 . 1 42 42 LYS CB C 13 32.279 0.00 . 1 . . . . . 42 LYS CB . 51566 1 158 . 1 . 1 42 42 LYS N N 15 124.661 0.00 . 1 . . . . . 42 LYS N . 51566 1 159 . 1 . 1 43 43 PRO CA C 13 62.784 0.17 . 1 . . . . . 43 PRO CA . 51566 1 160 . 1 . 1 43 43 PRO CB C 13 31.832 0.02 . 1 . . . . . 43 PRO CB . 51566 1 161 . 1 . 1 44 44 GLU H H 1 8.395 0.00 . 1 . . . . . 44 GLU H . 51566 1 162 . 1 . 1 44 44 GLU CA C 13 56.157 0.08 . 1 . . . . . 44 GLU CA . 51566 1 163 . 1 . 1 44 44 GLU CB C 13 30.418 0.06 . 1 . . . . . 44 GLU CB . 51566 1 164 . 1 . 1 44 44 GLU N N 15 121.879 0.00 . 1 . . . . . 44 GLU N . 51566 1 165 . 1 . 1 45 45 LYS H H 1 8.221 0.00 . 1 . . . . . 45 LYS H . 51566 1 166 . 1 . 1 45 45 LYS CA C 13 55.947 0.07 . 1 . . . . . 45 LYS CA . 51566 1 167 . 1 . 1 45 45 LYS CB C 13 32.887 0.02 . 1 . . . . . 45 LYS CB . 51566 1 168 . 1 . 1 45 45 LYS N N 15 123.075 0.00 . 1 . . . . . 45 LYS N . 51566 1 169 . 1 . 1 46 46 LYS H H 1 8.253 0.00 . 1 . . . . . 46 LYS H . 51566 1 170 . 1 . 1 46 46 LYS CA C 13 56.027 0.06 . 1 . . . . . 46 LYS CA . 51566 1 171 . 1 . 1 46 46 LYS CB C 13 32.873 0.05 . 1 . . . . . 46 LYS CB . 51566 1 172 . 1 . 1 46 46 LYS N N 15 124.360 0.00 . 1 . . . . . 46 LYS N . 51566 1 173 . 1 . 1 47 47 VAL H H 1 8.132 0.00 . 1 . . . . . 47 VAL H . 51566 1 174 . 1 . 1 47 47 VAL CA C 13 62.131 0.06 . 1 . . . . . 47 VAL CA . 51566 1 175 . 1 . 1 47 47 VAL CB C 13 32.681 0.14 . 1 . . . . . 47 VAL CB . 51566 1 176 . 1 . 1 47 47 VAL N N 15 122.770 0.00 . 1 . . . . . 47 VAL N . 51566 1 177 . 1 . 1 48 48 GLU H H 1 8.289 0.00 . 1 . . . . . 48 GLU H . 51566 1 178 . 1 . 1 48 48 GLU CA C 13 55.983 0.04 . 1 . . . . . 48 GLU CA . 51566 1 179 . 1 . 1 48 48 GLU CB C 13 30.368 0.09 . 1 . . . . . 48 GLU CB . 51566 1 180 . 1 . 1 48 48 GLU N N 15 124.814 0.00 . 1 . . . . . 48 GLU N . 51566 1 181 . 1 . 1 49 49 TRP H H 1 8.146 0.00 . 1 . . . . . 49 TRP H . 51566 1 182 . 1 . 1 49 49 TRP CA C 13 57.297 0.14 . 1 . . . . . 49 TRP CA . 51566 1 183 . 1 . 1 49 49 TRP CB C 13 29.706 0.13 . 1 . . . . . 49 TRP CB . 51566 1 184 . 1 . 1 49 49 TRP N N 15 122.928 0.00 . 1 . . . . . 49 TRP N . 51566 1 185 . 1 . 1 50 50 THR H H 1 7.732 0.00 . 1 . . . . . 50 THR H . 51566 1 186 . 1 . 1 50 50 THR CA C 13 60.952 0.16 . 1 . . . . . 50 THR CA . 51566 1 187 . 1 . 1 50 50 THR CB C 13 70.051 0.18 . 1 . . . . . 50 THR CB . 51566 1 188 . 1 . 1 50 50 THR N N 15 116.083 0.00 . 1 . . . . . 50 THR N . 51566 1 189 . 1 . 1 51 51 SER H H 1 8.007 0.00 . 1 . . . . . 51 SER H . 51566 1 190 . 1 . 1 51 51 SER CA C 13 58.279 0.03 . 1 . . . . . 51 SER CA . 51566 1 191 . 1 . 1 51 51 SER CB C 13 63.543 0.03 . 1 . . . . . 51 SER CB . 51566 1 192 . 1 . 1 51 51 SER N N 15 116.994 0.00 . 1 . . . . . 51 SER N . 51566 1 193 . 1 . 1 52 52 ASP H H 1 8.205 0.00 . 1 . . . . . 52 ASP H . 51566 1 194 . 1 . 1 52 52 ASP CA C 13 54.332 0.03 . 1 . . . . . 52 ASP CA . 51566 1 195 . 1 . 1 52 52 ASP CB C 13 40.850 0.03 . 1 . . . . . 52 ASP CB . 51566 1 196 . 1 . 1 52 52 ASP N N 15 122.123 0.00 . 1 . . . . . 52 ASP N . 51566 1 197 . 1 . 1 53 53 THR H H 1 7.896 0.00 . 1 . . . . . 53 THR H . 51566 1 198 . 1 . 1 53 53 THR CA C 13 61.939 0.06 . 1 . . . . . 53 THR CA . 51566 1 199 . 1 . 1 53 53 THR CB C 13 69.595 0.07 . 1 . . . . . 53 THR CB . 51566 1 200 . 1 . 1 53 53 THR N N 15 114.183 0.00 . 1 . . . . . 53 THR N . 51566 1 201 . 1 . 1 54 54 VAL H H 1 7.974 0.00 . 1 . . . . . 54 VAL H . 51566 1 202 . 1 . 1 54 54 VAL CA C 13 62.144 0.10 . 1 . . . . . 54 VAL CA . 51566 1 203 . 1 . 1 54 54 VAL CB C 13 32.597 0.08 . 1 . . . . . 54 VAL CB . 51566 1 204 . 1 . 1 54 54 VAL N N 15 122.444 0.00 . 1 . . . . . 54 VAL N . 51566 1 205 . 1 . 1 55 55 ASP H H 1 8.200 0.00 . 1 . . . . . 55 ASP H . 51566 1 206 . 1 . 1 55 55 ASP CA C 13 53.876 0.18 . 1 . . . . . 55 ASP CA . 51566 1 207 . 1 . 1 55 55 ASP CB C 13 40.707 0.09 . 1 . . . . . 55 ASP CB . 51566 1 208 . 1 . 1 55 55 ASP N N 15 123.440 0.00 . 1 . . . . . 55 ASP N . 51566 1 209 . 1 . 1 56 56 ASN H H 1 8.231 0.00 . 1 . . . . . 56 ASN H . 51566 1 210 . 1 . 1 56 56 ASN CA C 13 53.903 0.04 . 1 . . . . . 56 ASN CA . 51566 1 211 . 1 . 1 56 56 ASN CB C 13 38.632 0.15 . 1 . . . . . 56 ASN CB . 51566 1 212 . 1 . 1 56 56 ASN N N 15 119.501 0.00 . 1 . . . . . 56 ASN N . 51566 1 213 . 1 . 1 57 57 GLU H H 1 8.212 0.00 . 1 . . . . . 57 GLU H . 51566 1 214 . 1 . 1 57 57 GLU CA C 13 57.095 0.10 . 1 . . . . . 57 GLU CA . 51566 1 215 . 1 . 1 57 57 GLU CB C 13 29.477 0.09 . 1 . . . . . 57 GLU CB . 51566 1 216 . 1 . 1 57 57 GLU N N 15 119.624 0.00 . 1 . . . . . 57 GLU N . 51566 1 217 . 1 . 1 58 58 HIS H H 1 8.098 0.00 . 1 . . . . . 58 HIS H . 51566 1 218 . 1 . 1 58 58 HIS CA C 13 55.651 0.09 . 1 . . . . . 58 HIS CA . 51566 1 219 . 1 . 1 58 58 HIS CB C 13 28.468 0.03 . 1 . . . . . 58 HIS CB . 51566 1 220 . 1 . 1 58 58 HIS N N 15 117.472 0.00 . 1 . . . . . 58 HIS N . 51566 1 221 . 1 . 1 59 59 MET H H 1 8.104 0.00 . 1 . . . . . 59 MET H . 51566 1 222 . 1 . 1 59 59 MET CA C 13 55.790 0.12 . 1 . . . . . 59 MET CA . 51566 1 223 . 1 . 1 59 59 MET CB C 13 32.197 0.19 . 1 . . . . . 59 MET CB . 51566 1 224 . 1 . 1 59 59 MET N N 15 120.055 0.00 . 1 . . . . . 59 MET N . 51566 1 225 . 1 . 1 60 60 GLY H H 1 8.308 0.00 . 1 . . . . . 60 GLY H . 51566 1 226 . 1 . 1 60 60 GLY CA C 13 45.178 0.01 . 1 . . . . . 60 GLY CA . 51566 1 227 . 1 . 1 60 60 GLY N N 15 109.667 0.00 . 1 . . . . . 60 GLY N . 51566 1 228 . 1 . 1 61 61 ARG CB C 13 32.692 0.00 . 1 . . . . . 61 ARG CB . 51566 1 229 . 1 . 1 62 62 ARG H H 1 8.210 0.00 . 1 . . . . . 62 ARG H . 51566 1 230 . 1 . 1 62 62 ARG CA C 13 55.916 0.05 . 1 . . . . . 62 ARG CA . 51566 1 231 . 1 . 1 62 62 ARG CB C 13 30.670 0.16 . 1 . . . . . 62 ARG CB . 51566 1 232 . 1 . 1 62 62 ARG N N 15 123.031 0.00 . 1 . . . . . 62 ARG N . 51566 1 233 . 1 . 1 63 63 SER H H 1 8.231 0.00 . 1 . . . . . 63 SER H . 51566 1 234 . 1 . 1 63 63 SER CA C 13 58.128 0.10 . 1 . . . . . 63 SER CA . 51566 1 235 . 1 . 1 63 63 SER CB C 13 63.686 0.08 . 1 . . . . . 63 SER CB . 51566 1 236 . 1 . 1 63 63 SER N N 15 116.880 0.00 . 1 . . . . . 63 SER N . 51566 1 237 . 1 . 1 64 64 SER H H 1 8.275 0.00 . 1 . . . . . 64 SER H . 51566 1 238 . 1 . 1 64 64 SER CA C 13 58.253 0.00 . 1 . . . . . 64 SER CA . 51566 1 239 . 1 . 1 64 64 SER CB C 13 63.687 0.00 . 1 . . . . . 64 SER CB . 51566 1 240 . 1 . 1 64 64 SER N N 15 118.189 0.00 . 1 . . . . . 64 SER N . 51566 1 241 . 1 . 1 65 65 LYS CA C 13 56.386 0.00 . 1 . . . . . 65 LYS CA . 51566 1 242 . 1 . 1 65 65 LYS CB C 13 32.490 0.00 . 1 . . . . . 65 LYS CB . 51566 1 243 . 1 . 1 66 66 CYS H H 1 8.176 0.00 . 1 . . . . . 66 CYS H . 51566 1 244 . 1 . 1 66 66 CYS CA C 13 58.498 0.00 . 1 . . . . . 66 CYS CA . 51566 1 245 . 1 . 1 66 66 CYS CB C 13 27.859 0.00 . 1 . . . . . 66 CYS CB . 51566 1 246 . 1 . 1 66 66 CYS N N 15 119.882 0.00 . 1 . . . . . 66 CYS N . 51566 1 247 . 1 . 1 67 67 CYS CA C 13 58.452 0.00 . 1 . . . . . 67 CYS CA . 51566 1 248 . 1 . 1 68 68 CYS H H 1 8.311 0.00 . 1 . . . . . 68 CYS H . 51566 1 249 . 1 . 1 68 68 CYS CA C 13 58.459 0.13 . 1 . . . . . 68 CYS CA . 51566 1 250 . 1 . 1 68 68 CYS CB C 13 27.914 0.14 . 1 . . . . . 68 CYS CB . 51566 1 251 . 1 . 1 68 68 CYS N N 15 122.013 0.00 . 1 . . . . . 68 CYS N . 51566 1 252 . 1 . 1 69 69 ILE H H 1 8.019 0.00 . 1 . . . . . 69 ILE H . 51566 1 253 . 1 . 1 69 69 ILE CA C 13 61.078 0.14 . 1 . . . . . 69 ILE CA . 51566 1 254 . 1 . 1 69 69 ILE CB C 13 38.581 0.00 . 1 . . . . . 69 ILE CB . 51566 1 255 . 1 . 1 69 69 ILE N N 15 122.979 0.00 . 1 . . . . . 69 ILE N . 51566 1 256 . 1 . 1 70 70 TYR H H 1 8.054 0.00 . 1 . . . . . 70 TYR H . 51566 1 257 . 1 . 1 70 70 TYR CA C 13 57.435 0.06 . 1 . . . . . 70 TYR CA . 51566 1 258 . 1 . 1 70 70 TYR CB C 13 38.645 0.00 . 1 . . . . . 70 TYR CB . 51566 1 259 . 1 . 1 70 70 TYR N N 15 124.178 0.00 . 1 . . . . . 70 TYR N . 51566 1 260 . 1 . 1 71 71 GLU H H 1 7.970 0.00 . 1 . . . . . 71 GLU H . 51566 1 261 . 1 . 1 71 71 GLU CA C 13 55.507 0.00 . 1 . . . . . 71 GLU CA . 51566 1 262 . 1 . 1 71 71 GLU CB C 13 30.551 0.00 . 1 . . . . . 71 GLU CB . 51566 1 263 . 1 . 1 71 71 GLU N N 15 123.613 0.00 . 1 . . . . . 71 GLU N . 51566 1 264 . 1 . 1 73 73 PRO CA C 13 62.571 0.20 . 1 . . . . . 73 PRO CA . 51566 1 265 . 1 . 1 73 73 PRO CB C 13 31.665 0.00 . 1 . . . . . 73 PRO CB . 51566 1 266 . 1 . 1 74 74 ARG H H 1 8.288 0.00 . 1 . . . . . 74 ARG H . 51566 1 267 . 1 . 1 74 74 ARG CA C 13 56.058 0.04 . 1 . . . . . 74 ARG CA . 51566 1 268 . 1 . 1 74 74 ARG CB C 13 30.654 0.15 . 1 . . . . . 74 ARG CB . 51566 1 269 . 1 . 1 74 74 ARG N N 15 121.992 0.00 . 1 . . . . . 74 ARG N . 51566 1 270 . 1 . 1 75 75 ALA H H 1 8.221 0.00 . 1 . . . . . 75 ALA H . 51566 1 271 . 1 . 1 75 75 ALA CA C 13 51.986 0.02 . 1 . . . . . 75 ALA CA . 51566 1 272 . 1 . 1 75 75 ALA CB C 13 19.335 0.00 . 1 . . . . . 75 ALA CB . 51566 1 273 . 1 . 1 75 75 ALA N N 15 125.482 0.00 . 1 . . . . . 75 ALA N . 51566 1 274 . 1 . 1 76 76 PHE H H 1 8.173 0.00 . 1 . . . . . 76 PHE H . 51566 1 275 . 1 . 1 76 76 PHE CA C 13 58.105 0.06 . 1 . . . . . 76 PHE CA . 51566 1 276 . 1 . 1 76 76 PHE CB C 13 39.291 0.04 . 1 . . . . . 76 PHE CB . 51566 1 277 . 1 . 1 76 76 PHE N N 15 120.002 0.00 . 1 . . . . . 76 PHE N . 51566 1 278 . 1 . 1 77 77 GLY H H 1 8.191 0.00 . 1 . . . . . 77 GLY H . 51566 1 279 . 1 . 1 77 77 GLY CA C 13 45.091 0.04 . 1 . . . . . 77 GLY CA . 51566 1 280 . 1 . 1 77 77 GLY N N 15 111.201 0.00 . 1 . . . . . 77 GLY N . 51566 1 281 . 1 . 1 78 78 GLU H H 1 8.006 0.00 . 1 . . . . . 78 GLU H . 51566 1 282 . 1 . 1 78 78 GLU CA C 13 56.251 0.08 . 1 . . . . . 78 GLU CA . 51566 1 283 . 1 . 1 78 78 GLU CB C 13 30.269 0.10 . 1 . . . . . 78 GLU CB . 51566 1 284 . 1 . 1 78 78 GLU N N 15 120.438 0.00 . 1 . . . . . 78 GLU N . 51566 1 285 . 1 . 1 79 79 SER H H 1 8.309 0.00 . 1 . . . . . 79 SER H . 51566 1 286 . 1 . 1 79 79 SER CA C 13 58.106 0.05 . 1 . . . . . 79 SER CA . 51566 1 287 . 1 . 1 79 79 SER CB C 13 63.618 0.04 . 1 . . . . . 79 SER CB . 51566 1 288 . 1 . 1 79 79 SER N N 15 116.849 0.00 . 1 . . . . . 79 SER N . 51566 1 289 . 1 . 1 80 80 SER H H 1 8.307 0.00 . 1 . . . . . 80 SER H . 51566 1 290 . 1 . 1 80 80 SER CA C 13 58.217 0.04 . 1 . . . . . 80 SER CA . 51566 1 291 . 1 . 1 80 80 SER CB C 13 63.647 0.02 . 1 . . . . . 80 SER CB . 51566 1 292 . 1 . 1 80 80 SER N N 15 117.915 0.00 . 1 . . . . . 80 SER N . 51566 1 293 . 1 . 1 81 81 THR H H 1 8.114 0.00 . 1 . . . . . 81 THR H . 51566 1 294 . 1 . 1 81 81 THR CA C 13 61.823 0.06 . 1 . . . . . 81 THR CA . 51566 1 295 . 1 . 1 81 81 THR CB C 13 69.542 0.04 . 1 . . . . . 81 THR CB . 51566 1 296 . 1 . 1 81 81 THR N N 15 115.432 0.00 . 1 . . . . . 81 THR N . 51566 1 297 . 1 . 1 82 82 GLU H H 1 8.248 0.00 . 1 . . . . . 82 GLU H . 51566 1 298 . 1 . 1 82 82 GLU CA C 13 56.506 0.11 . 1 . . . . . 82 GLU CA . 51566 1 299 . 1 . 1 82 82 GLU CB C 13 30.178 0.04 . 1 . . . . . 82 GLU CB . 51566 1 300 . 1 . 1 82 82 GLU N N 15 122.620 0.00 . 1 . . . . . 82 GLU N . 51566 1 301 . 1 . 1 83 83 SER H H 1 8.184 0.00 . 1 . . . . . 83 SER H . 51566 1 302 . 1 . 1 83 83 SER CA C 13 58.240 0.01 . 1 . . . . . 83 SER CA . 51566 1 303 . 1 . 1 83 83 SER CB C 13 63.611 0.02 . 1 . . . . . 83 SER CB . 51566 1 304 . 1 . 1 83 83 SER N N 15 116.509 0.00 . 1 . . . . . 83 SER N . 51566 1 305 . 1 . 1 84 84 ASP H H 1 8.254 0.00 . 1 . . . . . 84 ASP H . 51566 1 306 . 1 . 1 84 84 ASP CA C 13 54.333 0.04 . 1 . . . . . 84 ASP CA . 51566 1 307 . 1 . 1 84 84 ASP CB C 13 40.887 0.08 . 1 . . . . . 84 ASP CB . 51566 1 308 . 1 . 1 84 84 ASP N N 15 122.521 0.00 . 1 . . . . . 84 ASP N . 51566 1 309 . 1 . 1 85 85 GLU H H 1 8.146 0.00 . 1 . . . . . 85 GLU H . 51566 1 310 . 1 . 1 85 85 GLU CA C 13 56.533 0.00 . 1 . . . . . 85 GLU CA . 51566 1 311 . 1 . 1 85 85 GLU CB C 13 30.269 0.00 . 1 . . . . . 85 GLU CB . 51566 1 312 . 1 . 1 85 85 GLU N N 15 120.449 0.00 . 1 . . . . . 85 GLU N . 51566 1 313 . 1 . 1 87 87 GLU CA C 13 56.346 0.03 . 1 . . . . . 87 GLU CA . 51566 1 314 . 1 . 1 87 87 GLU CB C 13 30.335 0.00 . 1 . . . . . 87 GLU CB . 51566 1 315 . 1 . 1 88 88 GLU H H 1 8.395 0.00 . 1 . . . . . 88 GLU H . 51566 1 316 . 1 . 1 88 88 GLU CA C 13 56.418 0.13 . 1 . . . . . 88 GLU CA . 51566 1 317 . 1 . 1 88 88 GLU CB C 13 30.223 0.09 . 1 . . . . . 88 GLU CB . 51566 1 318 . 1 . 1 88 88 GLU N N 15 122.073 0.00 . 1 . . . . . 88 GLU N . 51566 1 319 . 1 . 1 89 89 GLU H H 1 8.224 0.00 . 1 . . . . . 89 GLU H . 51566 1 320 . 1 . 1 89 89 GLU CA C 13 56.559 0.16 . 1 . . . . . 89 GLU CA . 51566 1 321 . 1 . 1 89 89 GLU CB C 13 30.062 0.11 . 1 . . . . . 89 GLU CB . 51566 1 322 . 1 . 1 89 89 GLU N N 15 121.237 0.00 . 1 . . . . . 89 GLU N . 51566 1 323 . 1 . 1 90 90 GLY H H 1 8.362 0.00 . 1 . . . . . 90 GLY H . 51566 1 324 . 1 . 1 90 90 GLY CA C 13 45.192 0.07 . 1 . . . . . 90 GLY CA . 51566 1 325 . 1 . 1 90 90 GLY N N 15 110.083 0.00 . 1 . . . . . 90 GLY N . 51566 1 326 . 1 . 1 91 91 CYS H H 1 8.099 0.00 . 1 . . . . . 91 CYS H . 51566 1 327 . 1 . 1 91 91 CYS CA C 13 58.601 0.10 . 1 . . . . . 91 CYS CA . 51566 1 328 . 1 . 1 91 91 CYS CB C 13 27.785 0.08 . 1 . . . . . 91 CYS CB . 51566 1 329 . 1 . 1 91 91 CYS N N 15 118.064 0.00 . 1 . . . . . 91 CYS N . 51566 1 330 . 1 . 1 92 92 GLY H H 1 8.412 0.00 . 1 . . . . . 92 GLY H . 51566 1 331 . 1 . 1 92 92 GLY CA C 13 45.297 0.02 . 1 . . . . . 92 GLY CA . 51566 1 332 . 1 . 1 92 92 GLY N N 15 110.746 0.00 . 1 . . . . . 92 GLY N . 51566 1 333 . 1 . 1 93 93 HIS H H 1 8.155 0.00 . 1 . . . . . 93 HIS H . 51566 1 334 . 1 . 1 93 93 HIS CA C 13 55.196 0.10 . 1 . . . . . 93 HIS CA . 51566 1 335 . 1 . 1 93 93 HIS CB C 13 28.961 0.07 . 1 . . . . . 93 HIS CB . 51566 1 336 . 1 . 1 93 93 HIS N N 15 117.779 0.00 . 1 . . . . . 93 HIS N . 51566 1 337 . 1 . 1 94 94 THR H H 1 8.028 0.00 . 1 . . . . . 94 THR H . 51566 1 338 . 1 . 1 94 94 THR CA C 13 61.764 0.13 . 1 . . . . . 94 THR CA . 51566 1 339 . 1 . 1 94 94 THR CB C 13 69.533 0.14 . 1 . . . . . 94 THR CB . 51566 1 340 . 1 . 1 94 94 THR N N 15 114.160 0.00 . 1 . . . . . 94 THR N . 51566 1 341 . 1 . 1 95 95 HIS H H 1 8.482 0.00 . 1 . . . . . 95 HIS H . 51566 1 342 . 1 . 1 95 95 HIS CA C 13 55.227 0.12 . 1 . . . . . 95 HIS CA . 51566 1 343 . 1 . 1 95 95 HIS CB C 13 29.014 0.03 . 1 . . . . . 95 HIS CB . 51566 1 344 . 1 . 1 95 95 HIS N N 15 120.452 0.00 . 1 . . . . . 95 HIS N . 51566 1 345 . 1 . 1 96 96 CYS H H 1 8.253 0.00 . 1 . . . . . 96 CYS H . 51566 1 346 . 1 . 1 96 96 CYS CA C 13 58.141 0.07 . 1 . . . . . 96 CYS CA . 51566 1 347 . 1 . 1 96 96 CYS CB C 13 28.146 0.05 . 1 . . . . . 96 CYS CB . 51566 1 348 . 1 . 1 96 96 CYS N N 15 120.793 0.00 . 1 . . . . . 96 CYS N . 51566 1 349 . 1 . 1 97 97 VAL H H 1 8.253 0.00 . 1 . . . . . 97 VAL H . 51566 1 350 . 1 . 1 97 97 VAL CA C 13 62.400 0.05 . 1 . . . . . 97 VAL CA . 51566 1 351 . 1 . 1 97 97 VAL CB C 13 32.448 0.10 . 1 . . . . . 97 VAL CB . 51566 1 352 . 1 . 1 97 97 VAL N N 15 123.182 0.00 . 1 . . . . . 97 VAL N . 51566 1 353 . 1 . 1 98 98 ARG H H 1 8.359 0.00 . 1 . . . . . 98 ARG H . 51566 1 354 . 1 . 1 98 98 ARG CA C 13 56.088 0.07 . 1 . . . . . 98 ARG CA . 51566 1 355 . 1 . 1 98 98 ARG CB C 13 30.739 0.09 . 1 . . . . . 98 ARG CB . 51566 1 356 . 1 . 1 98 98 ARG N N 15 124.977 0.00 . 1 . . . . . 98 ARG N . 51566 1 357 . 1 . 1 99 99 GLY H H 1 8.319 0.00 . 1 . . . . . 99 GLY H . 51566 1 358 . 1 . 1 99 99 GLY CA C 13 44.971 0.13 . 1 . . . . . 99 GLY CA . 51566 1 359 . 1 . 1 99 99 GLY N N 15 109.917 0.00 . 1 . . . . . 99 GLY N . 51566 1 360 . 1 . 1 100 100 HIS H H 1 8.106 0.00 . 1 . . . . . 100 HIS H . 51566 1 361 . 1 . 1 100 100 HIS CA C 13 55.764 0.07 . 1 . . . . . 100 HIS CA . 51566 1 362 . 1 . 1 100 100 HIS CB C 13 30.733 0.10 . 1 . . . . . 100 HIS CB . 51566 1 363 . 1 . 1 100 100 HIS N N 15 120.646 0.00 . 1 . . . . . 100 HIS N . 51566 1 364 . 1 . 1 101 101 ARG H H 1 8.364 0.00 . 1 . . . . . 101 ARG H . 51566 1 365 . 1 . 1 101 101 ARG CA C 13 55.979 0.03 . 1 . . . . . 101 ARG CA . 51566 1 366 . 1 . 1 101 101 ARG CB C 13 30.738 0.04 . 1 . . . . . 101 ARG CB . 51566 1 367 . 1 . 1 101 101 ARG N N 15 123.071 0.00 . 1 . . . . . 101 ARG N . 51566 1 368 . 1 . 1 102 102 LYS H H 1 8.418 0.00 . 1 . . . . . 102 LYS H . 51566 1 369 . 1 . 1 102 102 LYS CA C 13 56.489 0.20 . 1 . . . . . 102 LYS CA . 51566 1 370 . 1 . 1 102 102 LYS CB C 13 32.888 0.06 . 1 . . . . . 102 LYS CB . 51566 1 371 . 1 . 1 102 102 LYS N N 15 123.206 0.00 . 1 . . . . . 102 LYS N . 51566 1 372 . 1 . 1 103 103 GLY H H 1 8.351 0.00 . 1 . . . . . 103 GLY H . 51566 1 373 . 1 . 1 103 103 GLY CA C 13 45.018 0.10 . 1 . . . . . 103 GLY CA . 51566 1 374 . 1 . 1 103 103 GLY N N 15 110.260 0.00 . 1 . . . . . 103 GLY N . 51566 1 375 . 1 . 1 104 104 ARG H H 1 8.219 0.00 . 1 . . . . . 104 ARG H . 51566 1 376 . 1 . 1 104 104 ARG CA C 13 55.190 0.15 . 1 . . . . . 104 ARG CA . 51566 1 377 . 1 . 1 104 104 ARG CB C 13 29.343 0.02 . 1 . . . . . 104 ARG CB . 51566 1 378 . 1 . 1 104 104 ARG N N 15 118.285 0.00 . 1 . . . . . 104 ARG N . 51566 1 379 . 1 . 1 105 105 ARG H H 1 8.317 0.00 . 1 . . . . . 105 ARG H . 51566 1 380 . 1 . 1 105 105 ARG CA C 13 55.888 0.02 . 1 . . . . . 105 ARG CA . 51566 1 381 . 1 . 1 105 105 ARG CB C 13 30.650 0.01 . 1 . . . . . 105 ARG CB . 51566 1 382 . 1 . 1 105 105 ARG N N 15 122.588 0.00 . 1 . . . . . 105 ARG N . 51566 1 383 . 1 . 1 106 106 ARG H H 1 8.351 0.00 . 1 . . . . . 106 ARG H . 51566 1 384 . 1 . 1 106 106 ARG CA C 13 55.957 0.08 . 1 . . . . . 106 ARG CA . 51566 1 385 . 1 . 1 106 106 ARG CB C 13 30.691 0.04 . 1 . . . . . 106 ARG CB . 51566 1 386 . 1 . 1 106 106 ARG N N 15 123.404 0.00 . 1 . . . . . 106 ARG N . 51566 1 387 . 1 . 1 107 107 ALA H H 1 8.314 0.00 . 1 . . . . . 107 ALA H . 51566 1 388 . 1 . 1 107 107 ALA CA C 13 52.367 0.03 . 1 . . . . . 107 ALA CA . 51566 1 389 . 1 . 1 107 107 ALA CB C 13 19.212 0.06 . 1 . . . . . 107 ALA CB . 51566 1 390 . 1 . 1 107 107 ALA N N 15 125.792 0.00 . 1 . . . . . 107 ALA N . 51566 1 391 . 1 . 1 108 108 THR H H 1 8.018 0.00 . 1 . . . . . 108 THR H . 51566 1 392 . 1 . 1 108 108 THR CA C 13 61.553 0.11 . 1 . . . . . 108 THR CA . 51566 1 393 . 1 . 1 108 108 THR CB C 13 69.576 0.10 . 1 . . . . . 108 THR CB . 51566 1 394 . 1 . 1 108 108 THR N N 15 114.058 0.00 . 1 . . . . . 108 THR N . 51566 1 395 . 1 . 1 109 109 LEU H H 1 8.191 0.00 . 1 . . . . . 109 LEU H . 51566 1 396 . 1 . 1 109 109 LEU CA C 13 54.825 0.07 . 1 . . . . . 109 LEU CA . 51566 1 397 . 1 . 1 109 109 LEU CB C 13 42.302 0.10 . 1 . . . . . 109 LEU CB . 51566 1 398 . 1 . 1 109 109 LEU N N 15 124.902 0.00 . 1 . . . . . 109 LEU N . 51566 1 399 . 1 . 1 110 110 GLY H H 1 8.097 0.00 . 1 . . . . . 110 GLY H . 51566 1 400 . 1 . 1 110 110 GLY CA C 13 44.227 0.01 . 1 . . . . . 110 GLY CA . 51566 1 401 . 1 . 1 110 110 GLY N N 15 109.960 0.00 . 1 . . . . . 110 GLY N . 51566 1 402 . 1 . 1 111 111 PRO CA C 13 62.660 0.11 . 1 . . . . . 111 PRO CA . 51566 1 403 . 1 . 1 111 111 PRO CB C 13 32.049 0.01 . 1 . . . . . 111 PRO CB . 51566 1 404 . 1 . 1 112 112 THR H H 1 8.253 0.00 . 1 . . . . . 112 THR H . 51566 1 405 . 1 . 1 112 112 THR CA C 13 59.892 0.01 . 1 . . . . . 112 THR CA . 51566 1 406 . 1 . 1 112 112 THR CB C 13 69.570 0.00 . 1 . . . . . 112 THR CB . 51566 1 407 . 1 . 1 112 112 THR N N 15 117.862 0.00 . 1 . . . . . 112 THR N . 51566 1 408 . 1 . 1 113 113 PRO CA C 13 63.010 0.16 . 1 . . . . . 113 PRO CA . 51566 1 409 . 1 . 1 113 113 PRO CB C 13 32.165 0.03 . 1 . . . . . 113 PRO CB . 51566 1 410 . 1 . 1 114 114 THR H H 1 8.204 0.00 . 1 . . . . . 114 THR H . 51566 1 411 . 1 . 1 114 114 THR CA C 13 61.682 0.06 . 1 . . . . . 114 THR CA . 51566 1 412 . 1 . 1 114 114 THR CB C 13 69.556 0.08 . 1 . . . . . 114 THR CB . 51566 1 413 . 1 . 1 114 114 THR N N 15 114.908 0.00 . 1 . . . . . 114 THR N . 51566 1 414 . 1 . 1 115 115 THR H H 1 8.047 0.00 . 1 . . . . . 115 THR H . 51566 1 415 . 1 . 1 115 115 THR CA C 13 59.767 0.06 . 1 . . . . . 115 THR CA . 51566 1 416 . 1 . 1 115 115 THR CB C 13 69.617 0.00 . 1 . . . . . 115 THR CB . 51566 1 417 . 1 . 1 115 115 THR N N 15 119.531 0.00 . 1 . . . . . 115 THR N . 51566 1 418 . 1 . 1 117 117 PRO CA C 13 62.544 0.18 . 1 . . . . . 117 PRO CA . 51566 1 419 . 1 . 1 117 117 PRO CB C 13 31.901 0.05 . 1 . . . . . 117 PRO CB . 51566 1 420 . 1 . 1 118 118 GLN H H 1 8.303 0.00 . 1 . . . . . 118 GLN H . 51566 1 421 . 1 . 1 118 118 GLN CA C 13 53.207 0.05 . 1 . . . . . 118 GLN CA . 51566 1 422 . 1 . 1 118 118 GLN CB C 13 28.774 0.00 . 1 . . . . . 118 GLN CB . 51566 1 423 . 1 . 1 118 118 GLN N N 15 121.661 0.00 . 1 . . . . . 118 GLN N . 51566 1 424 . 1 . 1 120 120 PRO CA C 13 62.530 0.19 . 1 . . . . . 120 PRO CA . 51566 1 425 . 1 . 1 120 120 PRO CB C 13 31.852 0.08 . 1 . . . . . 120 PRO CB . 51566 1 426 . 1 . 1 121 121 ASP H H 1 8.292 0.00 . 1 . . . . . 121 ASP H . 51566 1 427 . 1 . 1 121 121 ASP CA C 13 51.702 0.00 . 1 . . . . . 121 ASP CA . 51566 1 428 . 1 . 1 121 121 ASP CB C 13 41.003 0.00 . 1 . . . . . 121 ASP CB . 51566 1 429 . 1 . 1 121 121 ASP N N 15 121.850 0.00 . 1 . . . . . 121 ASP N . 51566 1 430 . 1 . 1 122 122 PRO CA C 13 63.324 0.09 . 1 . . . . . 122 PRO CA . 51566 1 431 . 1 . 1 122 122 PRO CB C 13 31.931 0.01 . 1 . . . . . 122 PRO CB . 51566 1 432 . 1 . 1 123 123 SER H H 1 8.323 0.00 . 1 . . . . . 123 SER H . 51566 1 433 . 1 . 1 123 123 SER CA C 13 58.649 0.13 . 1 . . . . . 123 SER CA . 51566 1 434 . 1 . 1 123 123 SER CB C 13 63.577 0.07 . 1 . . . . . 123 SER CB . 51566 1 435 . 1 . 1 123 123 SER N N 15 115.639 0.00 . 1 . . . . . 123 SER N . 51566 1 436 . 1 . 1 124 124 GLN H H 1 7.808 0.00 . 1 . . . . . 124 GLN H . 51566 1 437 . 1 . 1 124 124 GLN CA C 13 53.203 0.01 . 1 . . . . . 124 GLN CA . 51566 1 438 . 1 . 1 124 124 GLN CB C 13 28.914 0.00 . 1 . . . . . 124 GLN CB . 51566 1 439 . 1 . 1 124 124 GLN N N 15 122.471 0.00 . 1 . . . . . 124 GLN N . 51566 1 440 . 1 . 1 127 127 PRO CA C 13 62.854 0.17 . 1 . . . . . 127 PRO CA . 51566 1 441 . 1 . 1 127 127 PRO CB C 13 32.008 0.02 . 1 . . . . . 127 PRO CB . 51566 1 442 . 1 . 1 128 128 GLY H H 1 8.111 0.00 . 1 . . . . . 128 GLY H . 51566 1 443 . 1 . 1 128 128 GLY CA C 13 44.338 0.01 . 1 . . . . . 128 GLY CA . 51566 1 444 . 1 . 1 128 128 GLY N N 15 109.031 0.00 . 1 . . . . . 128 GLY N . 51566 1 445 . 1 . 1 129 129 PRO CA C 13 62.931 0.16 . 1 . . . . . 129 PRO CA . 51566 1 446 . 1 . 1 129 129 PRO CB C 13 32.016 0.00 . 1 . . . . . 129 PRO CB . 51566 1 447 . 1 . 1 130 130 MET H H 1 8.348 0.00 . 1 . . . . . 130 MET H . 51566 1 448 . 1 . 1 130 130 MET CA C 13 55.180 0.14 . 1 . . . . . 130 MET CA . 51566 1 449 . 1 . 1 130 130 MET CB C 13 32.383 0.09 . 1 . . . . . 130 MET CB . 51566 1 450 . 1 . 1 130 130 MET N N 15 120.252 0.00 . 1 . . . . . 130 MET N . 51566 1 451 . 1 . 1 131 131 GLN H H 1 8.158 0.00 . 1 . . . . . 131 GLN H . 51566 1 452 . 1 . 1 131 131 GLN CA C 13 55.524 0.13 . 1 . . . . . 131 GLN CA . 51566 1 453 . 1 . 1 131 131 GLN CB C 13 29.359 0.04 . 1 . . . . . 131 GLN CB . 51566 1 454 . 1 . 1 131 131 GLN N N 15 122.146 0.00 . 1 . . . . . 131 GLN N . 51566 1 455 . 1 . 1 132 132 HIS H H 1 7.995 0.00 . 1 . . . . . 132 HIS H . 51566 1 456 . 1 . 1 132 132 HIS CA C 13 56.639 0.03 . 1 . . . . . 132 HIS CA . 51566 1 457 . 1 . 1 132 132 HIS CB C 13 29.722 0.00 . 1 . . . . . 132 HIS CB . 51566 1 458 . 1 . 1 132 132 HIS N N 15 124.965 0.00 . 1 . . . . . 132 HIS N . 51566 1 stop_ save_