data_50325 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50325 _Entry.Title ; Backbone chemical shift assignment of the FRB domain of mTOR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-12 _Entry.Accession_date 2020-06-12 _Entry.Last_release_date 2020-06-12 _Entry.Original_release_date 2020-06-12 _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 Maren Heimhalt . . . . 50325 2 Alex Berndt . . . . 50325 3 Jane Wagstaff . L. . . 50325 4 Olga Perisic . . . . 50325 5 Sarah Maslen . . . . 50325 6 'Conny Wing-Heng' Yu . . . . 50325 7 Madhangopal Anandapadamanaban . . . . 50325 8 Glenn Masson . R. . . 50325 9 Andreas Boland . . . . 50325 10 Christopher Johnson . M. . . 50325 11 Stephen McLaughlin . . . . 50325 12 Mark Skehel . . . . 50325 13 Stefan Freund . M.V. . . 50325 14 Roger Williams . L. . . 50325 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'MRC Laboraotry of Molecular Biology' . 50325 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50325 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 294 50325 '15N chemical shifts' 93 50325 '1H chemical shifts' 93 50325 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 . . 2021-12-15 2020-06-12 update BMRB 'update entry citation' 50325 1 . . 2021-08-20 2020-06-12 original author 'original release' 50325 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50324 DEPTOR-PDZ 50325 BMRB 50326 'linker region of DEPTOR' 50325 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50325 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34519269 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bipartite binding and partial inhibition links DEPTOR and mTOR in a mutually antagonistic embrace ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e68799 _Citation.Page_last e68799 _Citation.Year 2021 _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 Maren Heimhalt . . . . 50325 1 2 Alex Berndt . . . . 50325 1 3 Jane Wagstaff . . . . 50325 1 4 Madhangopal Anandapadamanaban . . . . 50325 1 5 Olga Perisic . . . . 50325 1 6 Sarah Maslen . . . . 50325 1 7 Stephen McLaughlin . . . . 50325 1 8 'Conny Wing-Heng' Yu . . . . 50325 1 9 Glenn Masson . R. . . 50325 1 10 Andreas Boland . . . . 50325 1 11 Xiaodan Ni . . . . 50325 1 12 Keitaro Yamashita . . . . 50325 1 13 Garib Murshudov . N. . . 50325 1 14 Mark Skehel . . . . 50325 1 15 Stefan Freund . . . . 50325 1 16 Roger Williams . . . . 50325 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50325 _Assembly.ID 1 _Assembly.Name mTOR-FRB _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 mTOR-FRB 1 $entity_1 . . yes native no no . . . 50325 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50325 _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 ; GSHMELIRVAILWHEMWHEG LEEASRLYFGERNVKGMFEV LEPLHAMMERGPQTLKETSF NQAYGRDLMEAQEWCRKYMK SGNVKDLTQAWDLYYHVFRR ISKQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; This construct contains a cloning scar at the N-terminus (GSHM) the construct covers residues 2015 to 2114 of the published DEPTOR sequence. ; _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 104 _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_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 UniprotKB P42345 . . . . . . . . . . . . . . . . 50325 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 50325 1 2 2 SER . 50325 1 3 3 HIS . 50325 1 4 4 MET . 50325 1 5 2015 GLU . 50325 1 6 2016 LEU . 50325 1 7 2017 ILE . 50325 1 8 2018 ARG . 50325 1 9 2019 VAL . 50325 1 10 2020 ALA . 50325 1 11 2021 ILE . 50325 1 12 2022 LEU . 50325 1 13 2023 TRP . 50325 1 14 2024 HIS . 50325 1 15 2025 GLU . 50325 1 16 2026 MET . 50325 1 17 2027 TRP . 50325 1 18 2028 HIS . 50325 1 19 2029 GLU . 50325 1 20 2030 GLY . 50325 1 21 2031 LEU . 50325 1 22 2032 GLU . 50325 1 23 2033 GLU . 50325 1 24 2034 ALA . 50325 1 25 2035 SER . 50325 1 26 2036 ARG . 50325 1 27 2037 LEU . 50325 1 28 2038 TYR . 50325 1 29 2039 PHE . 50325 1 30 2040 GLY . 50325 1 31 2041 GLU . 50325 1 32 2042 ARG . 50325 1 33 2043 ASN . 50325 1 34 2044 VAL . 50325 1 35 2045 LYS . 50325 1 36 2046 GLY . 50325 1 37 2047 MET . 50325 1 38 2048 PHE . 50325 1 39 2049 GLU . 50325 1 40 2050 VAL . 50325 1 41 2051 LEU . 50325 1 42 2052 GLU . 50325 1 43 2053 PRO . 50325 1 44 2054 LEU . 50325 1 45 2055 HIS . 50325 1 46 2056 ALA . 50325 1 47 2057 MET . 50325 1 48 2058 MET . 50325 1 49 2059 GLU . 50325 1 50 2060 ARG . 50325 1 51 2061 GLY . 50325 1 52 2062 PRO . 50325 1 53 2063 GLN . 50325 1 54 2064 THR . 50325 1 55 2065 LEU . 50325 1 56 2066 LYS . 50325 1 57 2067 GLU . 50325 1 58 2068 THR . 50325 1 59 2069 SER . 50325 1 60 2070 PHE . 50325 1 61 2071 ASN . 50325 1 62 2072 GLN . 50325 1 63 2073 ALA . 50325 1 64 2074 TYR . 50325 1 65 2075 GLY . 50325 1 66 2076 ARG . 50325 1 67 2077 ASP . 50325 1 68 2078 LEU . 50325 1 69 2079 MET . 50325 1 70 2080 GLU . 50325 1 71 2081 ALA . 50325 1 72 2082 GLN . 50325 1 73 2083 GLU . 50325 1 74 2084 TRP . 50325 1 75 2085 CYS . 50325 1 76 2086 ARG . 50325 1 77 2087 LYS . 50325 1 78 2088 TYR . 50325 1 79 2089 MET . 50325 1 80 2090 LYS . 50325 1 81 2091 SER . 50325 1 82 2092 GLY . 50325 1 83 2093 ASN . 50325 1 84 2094 VAL . 50325 1 85 2095 LYS . 50325 1 86 2096 ASP . 50325 1 87 2097 LEU . 50325 1 88 2098 THR . 50325 1 89 2099 GLN . 50325 1 90 2100 ALA . 50325 1 91 2101 TRP . 50325 1 92 2102 ASP . 50325 1 93 2103 LEU . 50325 1 94 2104 TYR . 50325 1 95 2105 TYR . 50325 1 96 2106 HIS . 50325 1 97 2107 VAL . 50325 1 98 2108 PHE . 50325 1 99 2109 ARG . 50325 1 100 2110 ARG . 50325 1 101 2111 ILE . 50325 1 102 2112 SER . 50325 1 103 2113 LYS . 50325 1 104 2114 GLN . 50325 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 50325 1 . SER 2 2 50325 1 . HIS 3 3 50325 1 . MET 4 4 50325 1 . GLU 5 5 50325 1 . LEU 6 6 50325 1 . ILE 7 7 50325 1 . ARG 8 8 50325 1 . VAL 9 9 50325 1 . ALA 10 10 50325 1 . ILE 11 11 50325 1 . LEU 12 12 50325 1 . TRP 13 13 50325 1 . HIS 14 14 50325 1 . GLU 15 15 50325 1 . MET 16 16 50325 1 . TRP 17 17 50325 1 . HIS 18 18 50325 1 . GLU 19 19 50325 1 . GLY 20 20 50325 1 . LEU 21 21 50325 1 . GLU 22 22 50325 1 . GLU 23 23 50325 1 . ALA 24 24 50325 1 . SER 25 25 50325 1 . ARG 26 26 50325 1 . LEU 27 27 50325 1 . TYR 28 28 50325 1 . PHE 29 29 50325 1 . GLY 30 30 50325 1 . GLU 31 31 50325 1 . ARG 32 32 50325 1 . ASN 33 33 50325 1 . VAL 34 34 50325 1 . LYS 35 35 50325 1 . GLY 36 36 50325 1 . MET 37 37 50325 1 . PHE 38 38 50325 1 . GLU 39 39 50325 1 . VAL 40 40 50325 1 . LEU 41 41 50325 1 . GLU 42 42 50325 1 . PRO 43 43 50325 1 . LEU 44 44 50325 1 . HIS 45 45 50325 1 . ALA 46 46 50325 1 . MET 47 47 50325 1 . MET 48 48 50325 1 . GLU 49 49 50325 1 . ARG 50 50 50325 1 . GLY 51 51 50325 1 . PRO 52 52 50325 1 . GLN 53 53 50325 1 . THR 54 54 50325 1 . LEU 55 55 50325 1 . LYS 56 56 50325 1 . GLU 57 57 50325 1 . THR 58 58 50325 1 . SER 59 59 50325 1 . PHE 60 60 50325 1 . ASN 61 61 50325 1 . GLN 62 62 50325 1 . ALA 63 63 50325 1 . TYR 64 64 50325 1 . GLY 65 65 50325 1 . ARG 66 66 50325 1 . ASP 67 67 50325 1 . LEU 68 68 50325 1 . MET 69 69 50325 1 . GLU 70 70 50325 1 . ALA 71 71 50325 1 . GLN 72 72 50325 1 . GLU 73 73 50325 1 . TRP 74 74 50325 1 . CYS 75 75 50325 1 . ARG 76 76 50325 1 . LYS 77 77 50325 1 . TYR 78 78 50325 1 . MET 79 79 50325 1 . LYS 80 80 50325 1 . SER 81 81 50325 1 . GLY 82 82 50325 1 . ASN 83 83 50325 1 . VAL 84 84 50325 1 . LYS 85 85 50325 1 . ASP 86 86 50325 1 . LEU 87 87 50325 1 . THR 88 88 50325 1 . GLN 89 89 50325 1 . ALA 90 90 50325 1 . TRP 91 91 50325 1 . ASP 92 92 50325 1 . LEU 93 93 50325 1 . TYR 94 94 50325 1 . TYR 95 95 50325 1 . HIS 96 96 50325 1 . VAL 97 97 50325 1 . PHE 98 98 50325 1 . ARG 99 99 50325 1 . ARG 100 100 50325 1 . ILE 101 101 50325 1 . SER 102 102 50325 1 . LYS 103 103 50325 1 . GLN 104 104 50325 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 50325 _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 . . . . . . . . . . . . . 50325 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 50325 _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 . . . plasmid . . pOPTG . . . 50325 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50325 _Sample.ID 1 _Sample.Name NC_mTOR-FRB _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 'FRB domain of mTOR' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 70 . . uM . . . . 50325 1 2 D2O 'natural abundance' . . . . . . 5% . . v/v . . . . 50325 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50325 1 4 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 50325 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 50325 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Data collection' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8 . pH 50325 1 pressure 1 . atm 50325 1 temperature 293 . K 50325 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50325 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50325 1 processing . 50325 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50325 _Software.ID 2 _Software.Type . _Software.Name qMDD _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'processing NUS data by compressed sensing' . 50325 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50325 _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' . 50325 3 'data analysis' . 50325 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50325 _Software.ID 4 _Software.Type . _Software.Name MARS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50325 4 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 50325 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III 600' _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 50325 _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 '115N-1H BEST-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50325 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50325 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50325 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50325 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50325 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 50325 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Buffer with DSS' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50325 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50325 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50325 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 50325 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name mTOR_FRB_backbone_assignment _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 2 '3D HNCO' . . . 50325 1 3 '3D HN(CA)CO' . . . 50325 1 4 '3D CBCA(CO)NH' . . . 50325 1 5 '3D HNCACB' . . . 50325 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' 13 2 . 50325 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 4 $software_4 . . 50325 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 4 4 MET C C 13 176.303 0.000 . 1 . . . . . 4 M CO . 50325 1 2 . 1 . 1 4 4 MET CA C 13 55.882 0.000 . 1 . . . . . 4 M CA . 50325 1 3 . 1 . 1 4 4 MET CB C 13 32.691 0.000 . 1 . . . . . 4 M CB . 50325 1 4 . 1 . 1 5 5 GLU H H 1 8.229 0.000 . 1 . . . . . 2015 E HN . 50325 1 5 . 1 . 1 5 5 GLU C C 13 176.522 0.024 . 1 . . . . . 2015 E CO . 50325 1 6 . 1 . 1 5 5 GLU CA C 13 56.954 0.022 . 1 . . . . . 2015 E CA . 50325 1 7 . 1 . 1 5 5 GLU CB C 13 30.317 0.033 . 1 . . . . . 2015 E CB . 50325 1 8 . 1 . 1 5 5 GLU N N 15 121.757 0.000 . 1 . . . . . 2015 E N . 50325 1 9 . 1 . 1 6 6 LEU H H 1 8.067 0.000 . 1 . . . . . 2016 L HN . 50325 1 10 . 1 . 1 6 6 LEU C C 13 177.349 0.015 . 1 . . . . . 2016 L CO . 50325 1 11 . 1 . 1 6 6 LEU CA C 13 55.631 0.011 . 1 . . . . . 2016 L CA . 50325 1 12 . 1 . 1 6 6 LEU CB C 13 42.503 0.011 . 1 . . . . . 2016 L CB . 50325 1 13 . 1 . 1 6 6 LEU N N 15 122.932 0.000 . 1 . . . . . 2016 L N . 50325 1 14 . 1 . 1 7 7 ILE H H 1 7.942 0.000 . 1 . . . . . 2017 I HN . 50325 1 15 . 1 . 1 7 7 ILE C C 13 176.200 0.006 . 1 . . . . . 2017 I CO . 50325 1 16 . 1 . 1 7 7 ILE CA C 13 61.352 0.065 . 1 . . . . . 2017 I CA . 50325 1 17 . 1 . 1 7 7 ILE CB C 13 38.576 0.022 . 1 . . . . . 2017 I CB . 50325 1 18 . 1 . 1 7 7 ILE N N 15 121.945 0.000 . 1 . . . . . 2017 I N . 50325 1 19 . 1 . 1 8 8 ARG H H 1 8.259 0.000 . 1 . . . . . 2018 R HN . 50325 1 20 . 1 . 1 8 8 ARG C C 13 176.165 0.000 . 1 . . . . . 2018 R CO . 50325 1 21 . 1 . 1 8 8 ARG CA C 13 56.276 0.022 . 1 . . . . . 2018 R CA . 50325 1 22 . 1 . 1 8 8 ARG CB C 13 31.006 0.022 . 1 . . . . . 2018 R CB . 50325 1 23 . 1 . 1 8 8 ARG N N 15 125.723 0.000 . 1 . . . . . 2018 R N . 50325 1 24 . 1 . 1 9 9 VAL H H 1 8.076 0.000 . 1 . . . . . 2019 V HN . 50325 1 25 . 1 . 1 9 9 VAL C C 13 175.776 0.017 . 1 . . . . . 2019 V CO . 50325 1 26 . 1 . 1 9 9 VAL CA C 13 62.413 0.120 . 1 . . . . . 2019 V CA . 50325 1 27 . 1 . 1 9 9 VAL CB C 13 32.997 0.044 . 1 . . . . . 2019 V CB . 50325 1 28 . 1 . 1 9 9 VAL N N 15 121.943 0.000 . 1 . . . . . 2019 V N . 50325 1 29 . 1 . 1 10 10 ALA H H 1 8.315 0.000 . 1 . . . . . 2020 A HN . 50325 1 30 . 1 . 1 10 10 ALA C C 13 180.229 0.000 . 1 . . . . . 2020 A CO . 50325 1 31 . 1 . 1 10 10 ALA CA C 13 52.590 0.076 . 1 . . . . . 2020 A CA . 50325 1 32 . 1 . 1 10 10 ALA CB C 13 19.421 0.033 . 1 . . . . . 2020 A CB . 50325 1 33 . 1 . 1 10 10 ALA N N 15 127.847 0.000 . 1 . . . . . 2020 A N . 50325 1 34 . 1 . 1 11 11 ILE H H 1 8.213 0.000 . 1 . . . . . 2021 I HN . 50325 1 35 . 1 . 1 11 11 ILE C C 13 176.449 0.000 . 1 . . . . . 2021 I CO . 50325 1 36 . 1 . 1 11 11 ILE CA C 13 61.407 0.011 . 1 . . . . . 2021 I CA . 50325 1 37 . 1 . 1 11 11 ILE CB C 13 39.889 0.087 . 1 . . . . . 2021 I CB . 50325 1 38 . 1 . 1 11 11 ILE N N 15 118.705 0.000 . 1 . . . . . 2021 I N . 50325 1 39 . 1 . 1 12 12 LEU H H 1 8.272 0.000 . 1 . . . . . 2022 L HN . 50325 1 40 . 1 . 1 12 12 LEU C C 13 178.623 0.000 . 1 . . . . . 2022 L CO . 50325 1 41 . 1 . 1 12 12 LEU CA C 13 54.416 0.043 . 1 . . . . . 2022 L CA . 50325 1 42 . 1 . 1 12 12 LEU CB C 13 42.580 0.066 . 1 . . . . . 2022 L CB . 50325 1 43 . 1 . 1 12 12 LEU N N 15 125.095 0.000 . 1 . . . . . 2022 L N . 50325 1 44 . 1 . 1 13 13 TRP H H 1 9.412 0.000 . 1 . . . . . 2023 W HN . 50325 1 45 . 1 . 1 13 13 TRP C C 13 178.277 0.000 . 1 . . . . . 2023 W CO . 50325 1 46 . 1 . 1 13 13 TRP CA C 13 60.553 0.164 . 1 . . . . . 2023 W CA . 50325 1 47 . 1 . 1 13 13 TRP CB C 13 28.643 0.044 . 1 . . . . . 2023 W CB . 50325 1 48 . 1 . 1 13 13 TRP N N 15 124.950 0.000 . 1 . . . . . 2023 W N . 50325 1 49 . 1 . 1 14 14 HIS H H 1 8.497 0.000 . 1 . . . . . 2024 H HN . 50325 1 50 . 1 . 1 14 14 HIS C C 13 176.981 0.007 . 1 . . . . . 2024 H CO . 50325 1 51 . 1 . 1 14 14 HIS CA C 13 61.133 0.153 . 1 . . . . . 2024 H CA . 50325 1 52 . 1 . 1 14 14 HIS CB C 13 30.131 0.131 . 1 . . . . . 2024 H CB . 50325 1 53 . 1 . 1 14 14 HIS N N 15 114.508 0.000 . 1 . . . . . 2024 H N . 50325 1 54 . 1 . 1 15 15 GLU H H 1 6.511 0.000 . 1 . . . . . 2025 E HN . 50325 1 55 . 1 . 1 15 15 GLU C C 13 179.274 0.000 . 1 . . . . . 2025 E CO . 50325 1 56 . 1 . 1 15 15 GLU CA C 13 59.164 0.000 . 1 . . . . . 2025 E CA . 50325 1 57 . 1 . 1 15 15 GLU CB C 13 29.825 0.175 . 1 . . . . . 2025 E CB . 50325 1 58 . 1 . 1 15 15 GLU N N 15 119.727 0.000 . 1 . . . . . 2025 E N . 50325 1 59 . 1 . 1 16 16 MET H H 1 8.212 0.000 . 1 . . . . . 2026 M HN . 50325 1 60 . 1 . 1 16 16 MET C C 13 176.848 0.000 . 1 . . . . . 2026 M CO . 50325 1 61 . 1 . 1 16 16 MET CA C 13 61.242 0.000 . 1 . . . . . 2026 M CA . 50325 1 62 . 1 . 1 16 16 MET CB C 13 33.457 0.000 . 1 . . . . . 2026 M CB . 50325 1 63 . 1 . 1 16 16 MET N N 15 118.703 0.000 . 1 . . . . . 2026 M N . 50325 1 64 . 1 . 1 17 17 TRP C C 13 177.999 0.000 . 1 . . . . . 2027 W CO . 50325 1 65 . 1 . 1 17 17 TRP CA C 13 61.899 0.000 . 1 . . . . . 2027 W CA . 50325 1 66 . 1 . 1 17 17 TRP CB C 13 29.146 0.000 . 1 . . . . . 2027 W CB . 50325 1 67 . 1 . 1 18 18 HIS H H 1 8.225 0.000 . 1 . . . . . 2028 H HN . 50325 1 68 . 1 . 1 18 18 HIS C C 13 176.993 0.001 . 1 . . . . . 2028 H CO . 50325 1 69 . 1 . 1 18 18 HIS CA C 13 62.391 0.011 . 1 . . . . . 2028 H CA . 50325 1 70 . 1 . 1 18 18 HIS CB C 13 30.951 0.011 . 1 . . . . . 2028 H CB . 50325 1 71 . 1 . 1 18 18 HIS N N 15 120.721 0.000 . 1 . . . . . 2028 H N . 50325 1 72 . 1 . 1 19 19 GLU H H 1 7.983 0.000 . 1 . . . . . 2029 E HN . 50325 1 73 . 1 . 1 19 19 GLU C C 13 180.425 0.003 . 1 . . . . . 2029 E CO . 50325 1 74 . 1 . 1 19 19 GLU CA C 13 59.427 0.021 . 1 . . . . . 2029 E CA . 50325 1 75 . 1 . 1 19 19 GLU CB C 13 30.054 0.011 . 1 . . . . . 2029 E CB . 50325 1 76 . 1 . 1 19 19 GLU N N 15 116.159 0.000 . 1 . . . . . 2029 E N . 50325 1 77 . 1 . 1 20 20 GLY H H 1 8.196 0.000 . 1 . . . . . 2030 G HN . 50325 1 78 . 1 . 1 20 20 GLY C C 13 175.258 0.013 . 1 . . . . . 2030 G CO . 50325 1 79 . 1 . 1 20 20 GLY CA C 13 47.022 0.087 . 1 . . . . . 2030 G CA . 50325 1 80 . 1 . 1 20 20 GLY N N 15 106.959 0.000 . 1 . . . . . 2030 G N . 50325 1 81 . 1 . 1 21 21 LEU H H 1 8.766 0.000 . 1 . . . . . 2031 L HN . 50325 1 82 . 1 . 1 21 21 LEU C C 13 179.823 0.004 . 1 . . . . . 2031 L CO . 50325 1 83 . 1 . 1 21 21 LEU CA C 13 58.551 0.066 . 1 . . . . . 2031 L CA . 50325 1 84 . 1 . 1 21 21 LEU CB C 13 41.923 0.066 . 1 . . . . . 2031 L CB . 50325 1 85 . 1 . 1 21 21 LEU N N 15 120.929 0.000 . 1 . . . . . 2031 L N . 50325 1 86 . 1 . 1 22 22 GLU H H 1 7.896 0.000 . 1 . . . . . 2032 E HN . 50325 1 87 . 1 . 1 22 22 GLU C C 13 179.365 0.001 . 1 . . . . . 2032 E CO . 50325 1 88 . 1 . 1 22 22 GLU CA C 13 60.794 0.055 . 1 . . . . . 2032 E CA . 50325 1 89 . 1 . 1 22 22 GLU CB C 13 29.868 0.044 . 1 . . . . . 2032 E CB . 50325 1 90 . 1 . 1 22 22 GLU N N 15 121.313 0.000 . 1 . . . . . 2032 E N . 50325 1 91 . 1 . 1 23 23 GLU H H 1 7.676 0.000 . 1 . . . . . 2033 E HN . 50325 1 92 . 1 . 1 23 23 GLU C C 13 178.643 0.015 . 1 . . . . . 2033 E CO . 50325 1 93 . 1 . 1 23 23 GLU CA C 13 59.033 0.153 . 1 . . . . . 2033 E CA . 50325 1 94 . 1 . 1 23 23 GLU CB C 13 29.278 0.000 . 1 . . . . . 2033 E CB . 50325 1 95 . 1 . 1 23 23 GLU N N 15 120.695 0.000 . 1 . . . . . 2033 E N . 50325 1 96 . 1 . 1 24 24 ALA H H 1 9.237 0.000 . 1 . . . . . 2034 A HN . 50325 1 97 . 1 . 1 24 24 ALA C C 13 179.103 0.009 . 1 . . . . . 2034 A CO . 50325 1 98 . 1 . 1 24 24 ALA CA C 13 56.002 0.033 . 1 . . . . . 2034 A CA . 50325 1 99 . 1 . 1 24 24 ALA CB C 13 18.459 0.076 . 1 . . . . . 2034 A CB . 50325 1 100 . 1 . 1 24 24 ALA N N 15 120.864 0.000 . 1 . . . . . 2034 A N . 50325 1 101 . 1 . 1 25 25 SER H H 1 8.274 0.000 . 1 . . . . . 2035 S HN . 50325 1 102 . 1 . 1 25 25 SER C C 13 176.701 0.000 . 1 . . . . . 2035 S CO . 50325 1 103 . 1 . 1 25 25 SER CA C 13 61.582 0.054 . 1 . . . . . 2035 S CA . 50325 1 104 . 1 . 1 25 25 SER CB C 13 62.840 0.021 . 1 . . . . . 2035 S CB . 50325 1 105 . 1 . 1 25 25 SER N N 15 112.637 0.000 . 1 . . . . . 2035 S N . 50325 1 106 . 1 . 1 26 26 ARG H H 1 7.498 0.000 . 1 . . . . . 2036 R HN . 50325 1 107 . 1 . 1 26 26 ARG C C 13 180.127 0.005 . 1 . . . . . 2036 R CO . 50325 1 108 . 1 . 1 26 26 ARG CA C 13 60.225 0.099 . 1 . . . . . 2036 R CA . 50325 1 109 . 1 . 1 26 26 ARG CB C 13 30.109 0.022 . 1 . . . . . 2036 R CB . 50325 1 110 . 1 . 1 26 26 ARG N N 15 123.827 0.000 . 1 . . . . . 2036 R N . 50325 1 111 . 1 . 1 27 27 LEU H H 1 8.259 0.000 . 1 . . . . . 2037 L HN . 50325 1 112 . 1 . 1 27 27 LEU C C 13 178.576 0.000 . 1 . . . . . 2037 L CO . 50325 1 113 . 1 . 1 27 27 LEU CA C 13 58.453 0.033 . 1 . . . . . 2037 L CA . 50325 1 114 . 1 . 1 27 27 LEU CB C 13 42.241 0.055 . 1 . . . . . 2037 L CB . 50325 1 115 . 1 . 1 27 27 LEU N N 15 118.637 0.000 . 1 . . . . . 2037 L N . 50325 1 116 . 1 . 1 28 28 TYR H H 1 8.292 0.000 . 1 . . . . . 2038 Y HN . 50325 1 117 . 1 . 1 28 28 TYR C C 13 177.000 0.000 . 1 . . . . . 2038 Y CO . 50325 1 118 . 1 . 1 28 28 TYR CA C 13 61.811 0.022 . 1 . . . . . 2038 Y CA . 50325 1 119 . 1 . 1 28 28 TYR CB C 13 39.615 0.055 . 1 . . . . . 2038 Y CB . 50325 1 120 . 1 . 1 28 28 TYR N N 15 117.488 0.000 . 1 . . . . . 2038 Y N . 50325 1 121 . 1 . 1 29 29 PHE H H 1 8.463 0.000 . 1 . . . . . 2039 F HN . 50325 1 122 . 1 . 1 29 29 PHE C C 13 177.802 0.010 . 1 . . . . . 2039 F CO . 50325 1 123 . 1 . 1 29 29 PHE CA C 13 61.090 0.066 . 1 . . . . . 2039 F CA . 50325 1 124 . 1 . 1 29 29 PHE CB C 13 38.160 0.110 . 1 . . . . . 2039 F CB . 50325 1 125 . 1 . 1 29 29 PHE N N 15 116.762 0.000 . 1 . . . . . 2039 F N . 50325 1 126 . 1 . 1 30 30 GLY H H 1 7.610 0.000 . 1 . . . . . 2040 G HN . 50325 1 127 . 1 . 1 30 30 GLY C C 13 176.092 0.009 . 1 . . . . . 2040 G CO . 50325 1 128 . 1 . 1 30 30 GLY CA C 13 46.945 0.011 . 1 . . . . . 2040 G CA . 50325 1 129 . 1 . 1 30 30 GLY N N 15 107.555 0.000 . 1 . . . . . 2040 G N . 50325 1 130 . 1 . 1 31 31 GLU H H 1 7.179 0.000 . 1 . . . . . 2041 E HN . 50325 1 131 . 1 . 1 31 31 GLU C C 13 176.091 0.007 . 1 . . . . . 2041 E CO . 50325 1 132 . 1 . 1 31 31 GLU CA C 13 56.221 0.011 . 1 . . . . . 2041 E CA . 50325 1 133 . 1 . 1 31 31 GLU CB C 13 30.667 0.055 . 1 . . . . . 2041 E CB . 50325 1 134 . 1 . 1 31 31 GLU N N 15 116.954 0.000 . 1 . . . . . 2041 E N . 50325 1 135 . 1 . 1 32 32 ARG H H 1 7.135 0.000 . 1 . . . . . 2042 R HN . 50325 1 136 . 1 . 1 32 32 ARG C C 13 175.727 0.013 . 1 . . . . . 2042 R CO . 50325 1 137 . 1 . 1 32 32 ARG CA C 13 56.812 0.077 . 1 . . . . . 2042 R CA . 50325 1 138 . 1 . 1 32 32 ARG CB C 13 26.947 0.033 . 1 . . . . . 2042 R CB . 50325 1 139 . 1 . 1 32 32 ARG N N 15 117.252 0.000 . 1 . . . . . 2042 R N . 50325 1 140 . 1 . 1 33 33 ASN H H 1 8.394 0.000 . 1 . . . . . 2043 N HN . 50325 1 141 . 1 . 1 33 33 ASN C C 13 175.182 0.010 . 1 . . . . . 2043 N CO . 50325 1 142 . 1 . 1 33 33 ASN CA C 13 51.178 0.110 . 1 . . . . . 2043 N CA . 50325 1 143 . 1 . 1 33 33 ASN CB C 13 38.019 0.054 . 1 . . . . . 2043 N CB . 50325 1 144 . 1 . 1 33 33 ASN N N 15 118.376 0.000 . 1 . . . . . 2043 N N . 50325 1 145 . 1 . 1 34 34 VAL H H 1 8.006 0.000 . 1 . . . . . 2044 V HN . 50325 1 146 . 1 . 1 34 34 VAL C C 13 177.031 0.013 . 1 . . . . . 2044 V CO . 50325 1 147 . 1 . 1 34 34 VAL CA C 13 66.647 0.065 . 1 . . . . . 2044 V CA . 50325 1 148 . 1 . 1 34 34 VAL CB C 13 32.177 0.098 . 1 . . . . . 2044 V CB . 50325 1 149 . 1 . 1 34 34 VAL N N 15 123.963 0.000 . 1 . . . . . 2044 V N . 50325 1 150 . 1 . 1 35 35 LYS H H 1 8.303 0.000 . 1 . . . . . 2045 K HN . 50325 1 151 . 1 . 1 35 35 LYS C C 13 179.918 0.012 . 1 . . . . . 2045 K CO . 50325 1 152 . 1 . 1 35 35 LYS CA C 13 60.236 0.044 . 1 . . . . . 2045 K CA . 50325 1 153 . 1 . 1 35 35 LYS CB C 13 32.483 0.120 . 1 . . . . . 2045 K CB . 50325 1 154 . 1 . 1 35 35 LYS N N 15 120.734 0.000 . 1 . . . . . 2045 K N . 50325 1 155 . 1 . 1 36 36 GLY H H 1 7.997 0.000 . 1 . . . . . 2046 G HN . 50325 1 156 . 1 . 1 36 36 GLY C C 13 176.161 0.010 . 1 . . . . . 2046 G CO . 50325 1 157 . 1 . 1 36 36 GLY CA C 13 47.733 0.098 . 1 . . . . . 2046 G CA . 50325 1 158 . 1 . 1 36 36 GLY N N 15 105.868 0.000 . 1 . . . . . 2046 G N . 50325 1 159 . 1 . 1 37 37 MET H H 1 7.651 0.000 . 1 . . . . . 2047 M HN . 50325 1 160 . 1 . 1 37 37 MET C C 13 177.714 0.013 . 1 . . . . . 2047 M CO . 50325 1 161 . 1 . 1 37 37 MET CA C 13 60.556 0.013 . 1 . . . . . 2047 M CA . 50325 1 162 . 1 . 1 37 37 MET CB C 13 33.008 0.033 . 1 . . . . . 2047 M CB . 50325 1 163 . 1 . 1 37 37 MET N N 15 122.338 0.000 . 1 . . . . . 2047 M N . 50325 1 164 . 1 . 1 38 38 PHE H H 1 8.333 0.000 . 1 . . . . . 2048 F HN . 50325 1 165 . 1 . 1 38 38 PHE C C 13 178.486 0.017 . 1 . . . . . 2048 F CO . 50325 1 166 . 1 . 1 38 38 PHE CA C 13 60.862 0.074 . 1 . . . . . 2048 F CA . 50325 1 167 . 1 . 1 38 38 PHE CB C 13 38.007 0.022 . 1 . . . . . 2048 F CB . 50325 1 168 . 1 . 1 38 38 PHE N N 15 118.542 0.000 . 1 . . . . . 2048 F N . 50325 1 169 . 1 . 1 39 39 GLU H H 1 8.098 0.000 . 1 . . . . . 2049 E HN . 50325 1 170 . 1 . 1 39 39 GLU C C 13 179.344 0.000 . 1 . . . . . 2049 E CO . 50325 1 171 . 1 . 1 39 39 GLU CA C 13 59.514 0.087 . 1 . . . . . 2049 E CA . 50325 1 172 . 1 . 1 39 39 GLU CB C 13 29.693 0.022 . 1 . . . . . 2049 E CB . 50325 1 173 . 1 . 1 39 39 GLU N N 15 118.215 0.000 . 1 . . . . . 2049 E N . 50325 1 174 . 1 . 1 40 40 VAL H H 1 7.401 0.000 . 1 . . . . . 2050 V HN . 50325 1 175 . 1 . 1 40 40 VAL C C 13 177.630 0.018 . 1 . . . . . 2050 V CO . 50325 1 176 . 1 . 1 40 40 VAL CA C 13 65.203 0.022 . 1 . . . . . 2050 V CA . 50325 1 177 . 1 . 1 40 40 VAL CB C 13 32.428 0.044 . 1 . . . . . 2050 V CB . 50325 1 178 . 1 . 1 40 40 VAL N N 15 117.240 0.000 . 1 . . . . . 2050 V N . 50325 1 179 . 1 . 1 41 41 LEU H H 1 7.386 0.000 . 1 . . . . . 2051 L HN . 50325 1 180 . 1 . 1 41 41 LEU C C 13 178.709 0.023 . 1 . . . . . 2051 L CO . 50325 1 181 . 1 . 1 41 41 LEU CA C 13 57.228 0.142 . 1 . . . . . 2051 L CA . 50325 1 182 . 1 . 1 41 41 LEU CB C 13 42.328 0.011 . 1 . . . . . 2051 L CB . 50325 1 183 . 1 . 1 41 41 LEU N N 15 116.516 0.000 . 1 . . . . . 2051 L N . 50325 1 184 . 1 . 1 42 42 GLU H H 1 8.518 0.000 . 1 . . . . . 2052 E HN . 50325 1 185 . 1 . 1 42 42 GLU C C 13 176.695 0.000 . 1 . . . . . 2052 E CO . 50325 1 186 . 1 . 1 42 42 GLU CA C 13 62.533 0.000 . 1 . . . . . 2052 E CA . 50325 1 187 . 1 . 1 42 42 GLU CB C 13 27.287 0.000 . 1 . . . . . 2052 E CB . 50325 1 188 . 1 . 1 42 42 GLU N N 15 120.036 0.000 . 1 . . . . . 2052 E N . 50325 1 189 . 1 . 1 43 43 PRO C C 13 179.526 0.000 . 1 . . . . . 2053 P CO . 50325 1 190 . 1 . 1 43 43 PRO CA C 13 65.684 0.000 . 1 . . . . . 2053 P CA . 50325 1 191 . 1 . 1 43 43 PRO CB C 13 31.269 0.000 . 1 . . . . . 2053 P CB . 50325 1 192 . 1 . 1 44 44 LEU H H 1 6.641 0.000 . 1 . . . . . 2054 L HN . 50325 1 193 . 1 . 1 44 44 LEU C C 13 178.978 0.000 . 1 . . . . . 2054 L CO . 50325 1 194 . 1 . 1 44 44 LEU CA C 13 57.162 0.142 . 1 . . . . . 2054 L CA . 50325 1 195 . 1 . 1 44 44 LEU CB C 13 39.090 0.011 . 1 . . . . . 2054 L CB . 50325 1 196 . 1 . 1 44 44 LEU N N 15 119.504 0.000 . 1 . . . . . 2054 L N . 50325 1 197 . 1 . 1 45 45 HIS H H 1 7.667 0.000 . 1 . . . . . 2055 H HN . 50325 1 198 . 1 . 1 45 45 HIS C C 13 179.687 0.003 . 1 . . . . . 2055 H CO . 50325 1 199 . 1 . 1 45 45 HIS CA C 13 60.882 0.164 . 1 . . . . . 2055 H CA . 50325 1 200 . 1 . 1 45 45 HIS CB C 13 28.785 0.055 . 1 . . . . . 2055 H CB . 50325 1 201 . 1 . 1 45 45 HIS N N 15 117.280 0.000 . 1 . . . . . 2055 H N . 50325 1 202 . 1 . 1 46 46 ALA H H 1 8.339 0.000 . 1 . . . . . 2056 A HN . 50325 1 203 . 1 . 1 46 46 ALA C C 13 181.036 0.004 . 1 . . . . . 2056 A CO . 50325 1 204 . 1 . 1 46 46 ALA CA C 13 55.740 0.033 . 1 . . . . . 2056 A CA . 50325 1 205 . 1 . 1 46 46 ALA CB C 13 18.010 0.044 . 1 . . . . . 2056 A CB . 50325 1 206 . 1 . 1 46 46 ALA N N 15 122.542 0.000 . 1 . . . . . 2056 A N . 50325 1 207 . 1 . 1 47 47 MET H H 1 7.540 0.000 . 1 . . . . . 2057 M HN . 50325 1 208 . 1 . 1 47 47 MET C C 13 177.409 0.007 . 1 . . . . . 2057 M CO . 50325 1 209 . 1 . 1 47 47 MET CA C 13 58.606 0.033 . 1 . . . . . 2057 M CA . 50325 1 210 . 1 . 1 47 47 MET CB C 13 31.837 0.088 . 1 . . . . . 2057 M CB . 50325 1 211 . 1 . 1 47 47 MET N N 15 117.921 0.000 . 1 . . . . . 2057 M N . 50325 1 212 . 1 . 1 48 48 MET H H 1 7.052 0.000 . 1 . . . . . 2058 M HN . 50325 1 213 . 1 . 1 48 48 MET C C 13 179.750 0.001 . 1 . . . . . 2058 M CO . 50325 1 214 . 1 . 1 48 48 MET CA C 13 56.626 0.022 . 1 . . . . . 2058 M CA . 50325 1 215 . 1 . 1 48 48 MET CB C 13 31.269 0.000 . 1 . . . . . 2058 M CB . 50325 1 216 . 1 . 1 48 48 MET N N 15 115.487 0.000 . 1 . . . . . 2058 M N . 50325 1 217 . 1 . 1 49 49 GLU H H 1 7.692 0.000 . 1 . . . . . 2059 E HN . 50325 1 218 . 1 . 1 49 49 GLU C C 13 178.413 0.001 . 1 . . . . . 2059 E CO . 50325 1 219 . 1 . 1 49 49 GLU CA C 13 59.416 0.142 . 1 . . . . . 2059 E CA . 50325 1 220 . 1 . 1 49 49 GLU CB C 13 29.694 0.043 . 1 . . . . . 2059 E CB . 50325 1 221 . 1 . 1 49 49 GLU N N 15 120.157 0.000 . 1 . . . . . 2059 E N . 50325 1 222 . 1 . 1 50 50 ARG H H 1 7.557 0.000 . 1 . . . . . 2060 R HN . 50325 1 223 . 1 . 1 50 50 ARG C C 13 177.762 0.003 . 1 . . . . . 2060 R CO . 50325 1 224 . 1 . 1 50 50 ARG CA C 13 58.245 0.022 . 1 . . . . . 2060 R CA . 50325 1 225 . 1 . 1 50 50 ARG CB C 13 30.098 0.011 . 1 . . . . . 2060 R CB . 50325 1 226 . 1 . 1 50 50 ARG N N 15 116.650 0.000 . 1 . . . . . 2060 R N . 50325 1 227 . 1 . 1 51 51 GLY H H 1 7.566 0.000 . 1 . . . . . 2061 G HN . 50325 1 228 . 1 . 1 51 51 GLY C C 13 171.609 0.000 . 1 . . . . . 2061 G CO . 50325 1 229 . 1 . 1 51 51 GLY CA C 13 44.177 0.000 . 1 . . . . . 2061 G CA . 50325 1 230 . 1 . 1 51 51 GLY N N 15 106.545 0.000 . 1 . . . . . 2061 G N . 50325 1 231 . 1 . 1 52 52 PRO C C 13 178.131 0.000 . 1 . . . . . 2062 P CO . 50325 1 232 . 1 . 1 52 52 PRO CA C 13 63.080 0.000 . 1 . . . . . 2062 P CA . 50325 1 233 . 1 . 1 52 52 PRO CB C 13 32.997 0.000 . 1 . . . . . 2062 P CB . 50325 1 234 . 1 . 1 53 53 GLN H H 1 9.695 0.000 . 1 . . . . . 2063 Q HN . 50325 1 235 . 1 . 1 53 53 GLN C C 13 175.982 0.013 . 1 . . . . . 2063 Q CO . 50325 1 236 . 1 . 1 53 53 GLN CA C 13 55.883 0.110 . 1 . . . . . 2063 Q CA . 50325 1 237 . 1 . 1 53 53 GLN CB C 13 31.171 0.076 . 1 . . . . . 2063 Q CB . 50325 1 238 . 1 . 1 53 53 GLN N N 15 119.283 0.000 . 1 . . . . . 2063 Q N . 50325 1 239 . 1 . 1 54 54 THR H H 1 7.135 0.000 . 1 . . . . . 2064 T HN . 50325 1 240 . 1 . 1 54 54 THR C C 13 177.858 0.000 . 1 . . . . . 2064 T CO . 50325 1 241 . 1 . 1 54 54 THR CA C 13 59.273 0.000 . 1 . . . . . 2064 T CA . 50325 1 242 . 1 . 1 54 54 THR CB C 13 72.379 0.000 . 1 . . . . . 2064 T CB . 50325 1 243 . 1 . 1 54 54 THR N N 15 108.462 0.000 . 1 . . . . . 2064 T N . 50325 1 244 . 1 . 1 56 56 LYS C C 13 180.460 0.000 . 1 . . . . . 2066 K CO . 50325 1 245 . 1 . 1 56 56 LYS CA C 13 60.006 0.000 . 1 . . . . . 2066 K CA . 50325 1 246 . 1 . 1 56 56 LYS CB C 13 32.603 0.000 . 1 . . . . . 2066 K CB . 50325 1 247 . 1 . 1 57 57 GLU H H 1 7.792 0.000 . 1 . . . . . 2067 E HN . 50325 1 248 . 1 . 1 57 57 GLU C C 13 179.065 0.003 . 1 . . . . . 2067 E CO . 50325 1 249 . 1 . 1 57 57 GLU CA C 13 59.642 0.036 . 1 . . . . . 2067 E CA . 50325 1 250 . 1 . 1 57 57 GLU CB C 13 29.627 0.088 . 1 . . . . . 2067 E CB . 50325 1 251 . 1 . 1 57 57 GLU N N 15 121.401 0.000 . 1 . . . . . 2067 E N . 50325 1 252 . 1 . 1 58 58 THR H H 1 8.389 0.000 . 1 . . . . . 2068 T HN . 50325 1 253 . 1 . 1 58 58 THR C C 13 175.160 0.000 . 1 . . . . . 2068 T CO . 50325 1 254 . 1 . 1 58 58 THR CA C 13 67.697 0.000 . 1 . . . . . 2068 T CA . 50325 1 255 . 1 . 1 58 58 THR CB C 13 68.709 0.000 . 1 . . . . . 2068 T CB . 50325 1 256 . 1 . 1 58 58 THR N N 15 118.665 0.000 . 1 . . . . . 2068 T N . 50325 1 257 . 1 . 1 59 59 SER C C 13 177.457 0.000 . 1 . . . . . 2069 S CO . 50325 1 258 . 1 . 1 59 59 SER CA C 13 62.730 0.000 . 1 . . . . . 2069 S CA . 50325 1 259 . 1 . 1 59 59 SER CB C 13 63.233 0.000 . 1 . . . . . 2069 S CB . 50325 1 260 . 1 . 1 60 60 PHE H H 1 8.106 0.000 . 1 . . . . . 2070 F HN . 50325 1 261 . 1 . 1 60 60 PHE C C 13 177.501 0.009 . 1 . . . . . 2070 F CO . 50325 1 262 . 1 . 1 60 60 PHE CA C 13 62.325 0.032 . 1 . . . . . 2070 F CA . 50325 1 263 . 1 . 1 60 60 PHE CB C 13 39.714 0.044 . 1 . . . . . 2070 F CB . 50325 1 264 . 1 . 1 60 60 PHE N N 15 123.839 0.000 . 1 . . . . . 2070 F N . 50325 1 265 . 1 . 1 61 61 ASN H H 1 9.078 0.000 . 1 . . . . . 2071 N HN . 50325 1 266 . 1 . 1 61 61 ASN C C 13 179.095 0.003 . 1 . . . . . 2071 N CO . 50325 1 267 . 1 . 1 61 61 ASN CA C 13 57.556 0.011 . 1 . . . . . 2071 N CA . 50325 1 268 . 1 . 1 61 61 ASN CB C 13 40.206 0.033 . 1 . . . . . 2071 N CB . 50325 1 269 . 1 . 1 61 61 ASN N N 15 118.514 0.000 . 1 . . . . . 2071 N N . 50325 1 270 . 1 . 1 62 62 GLN H H 1 8.627 0.000 . 1 . . . . . 2072 Q HN . 50325 1 271 . 1 . 1 62 62 GLN C C 13 177.675 0.013 . 1 . . . . . 2072 Q CO . 50325 1 272 . 1 . 1 62 62 GLN CA C 13 59.153 0.077 . 1 . . . . . 2072 Q CA . 50325 1 273 . 1 . 1 62 62 GLN CB C 13 28.599 0.022 . 1 . . . . . 2072 Q CB . 50325 1 274 . 1 . 1 62 62 GLN N N 15 118.772 0.000 . 1 . . . . . 2072 Q N . 50325 1 275 . 1 . 1 63 63 ALA H H 1 7.308 0.000 . 1 . . . . . 2073 A HN . 50325 1 276 . 1 . 1 63 63 ALA C C 13 179.949 0.004 . 1 . . . . . 2073 A CO . 50325 1 277 . 1 . 1 63 63 ALA CA C 13 54.777 0.011 . 1 . . . . . 2073 A CA . 50325 1 278 . 1 . 1 63 63 ALA CB C 13 17.803 0.076 . 1 . . . . . 2073 A CB . 50325 1 279 . 1 . 1 63 63 ALA N N 15 119.855 0.000 . 1 . . . . . 2073 A N . 50325 1 280 . 1 . 1 64 64 TYR H H 1 7.737 0.000 . 1 . . . . . 2074 Y HN . 50325 1 281 . 1 . 1 64 64 TYR C C 13 176.546 0.003 . 1 . . . . . 2074 Y CO . 50325 1 282 . 1 . 1 64 64 TYR CA C 13 57.502 0.110 . 1 . . . . . 2074 Y CA . 50325 1 283 . 1 . 1 64 64 TYR CB C 13 40.775 0.033 . 1 . . . . . 2074 Y CB . 50325 1 284 . 1 . 1 64 64 TYR N N 15 112.689 0.000 . 1 . . . . . 2074 Y N . 50325 1 285 . 1 . 1 65 65 GLY H H 1 8.239 0.000 . 1 . . . . . 2075 G HN . 50325 1 286 . 1 . 1 65 65 GLY C C 13 176.677 0.002 . 1 . . . . . 2075 G CO . 50325 1 287 . 1 . 1 65 65 GLY CA C 13 48.192 0.011 . 1 . . . . . 2075 G CA . 50325 1 288 . 1 . 1 65 65 GLY N N 15 107.653 0.000 . 1 . . . . . 2075 G N . 50325 1 289 . 1 . 1 66 66 ARG H H 1 8.399 0.000 . 1 . . . . . 2076 R HN . 50325 1 290 . 1 . 1 66 66 ARG C C 13 178.926 0.022 . 1 . . . . . 2076 R CO . 50325 1 291 . 1 . 1 66 66 ARG CA C 13 59.962 0.098 . 1 . . . . . 2076 R CA . 50325 1 292 . 1 . 1 66 66 ARG CB C 13 29.332 0.011 . 1 . . . . . 2076 R CB . 50325 1 293 . 1 . 1 66 66 ARG N N 15 122.558 0.000 . 1 . . . . . 2076 R N . 50325 1 294 . 1 . 1 67 67 ASP H H 1 7.971 0.000 . 1 . . . . . 2077 D HN . 50325 1 295 . 1 . 1 67 67 ASP C C 13 178.606 0.005 . 1 . . . . . 2077 D CO . 50325 1 296 . 1 . 1 67 67 ASP CA C 13 58.070 0.088 . 1 . . . . . 2077 D CA . 50325 1 297 . 1 . 1 67 67 ASP CB C 13 41.092 0.022 . 1 . . . . . 2077 D CB . 50325 1 298 . 1 . 1 67 67 ASP N N 15 120.423 0.000 . 1 . . . . . 2077 D N . 50325 1 299 . 1 . 1 68 68 LEU H H 1 7.937 0.000 . 1 . . . . . 2078 L HN . 50325 1 300 . 1 . 1 68 68 LEU C C 13 179.154 0.003 . 1 . . . . . 2078 L CO . 50325 1 301 . 1 . 1 68 68 LEU CA C 13 57.895 0.022 . 1 . . . . . 2078 L CA . 50325 1 302 . 1 . 1 68 68 LEU CB C 13 41.629 0.098 . 1 . . . . . 2078 L CB . 50325 1 303 . 1 . 1 68 68 LEU N N 15 117.525 0.000 . 1 . . . . . 2078 L N . 50325 1 304 . 1 . 1 69 69 MET H H 1 8.193 0.000 . 1 . . . . . 2079 M HN . 50325 1 305 . 1 . 1 69 69 MET C C 13 179.860 0.005 . 1 . . . . . 2079 M CO . 50325 1 306 . 1 . 1 69 69 MET CA C 13 59.350 0.098 . 1 . . . . . 2079 M CA . 50325 1 307 . 1 . 1 69 69 MET CB C 13 32.384 0.000 . 1 . . . . . 2079 M CB . 50325 1 308 . 1 . 1 69 69 MET N N 15 119.854 0.000 . 1 . . . . . 2079 M N . 50325 1 309 . 1 . 1 70 70 GLU H H 1 8.218 0.000 . 1 . . . . . 2080 E HN . 50325 1 310 . 1 . 1 70 70 GLU C C 13 178.816 0.003 . 1 . . . . . 2080 E CO . 50325 1 311 . 1 . 1 70 70 GLU CA C 13 59.711 0.131 . 1 . . . . . 2080 E CA . 50325 1 312 . 1 . 1 70 70 GLU CB C 13 28.960 0.011 . 1 . . . . . 2080 E CB . 50325 1 313 . 1 . 1 70 70 GLU N N 15 121.352 0.000 . 1 . . . . . 2080 E N . 50325 1 314 . 1 . 1 71 71 ALA H H 1 8.276 0.000 . 1 . . . . . 2081 A HN . 50325 1 315 . 1 . 1 71 71 ALA C C 13 179.995 0.007 . 1 . . . . . 2081 A CO . 50325 1 316 . 1 . 1 71 71 ALA CA C 13 56.768 0.011 . 1 . . . . . 2081 A CA . 50325 1 317 . 1 . 1 71 71 ALA CB C 13 16.894 0.022 . 1 . . . . . 2081 A CB . 50325 1 318 . 1 . 1 71 71 ALA N N 15 123.863 0.000 . 1 . . . . . 2081 A N . 50325 1 319 . 1 . 1 72 72 GLN H H 1 7.792 0.000 . 1 . . . . . 2082 Q HN . 50325 1 320 . 1 . 1 72 72 GLN C C 13 178.540 0.001 . 1 . . . . . 2082 Q CO . 50325 1 321 . 1 . 1 72 72 GLN CA C 13 59.776 0.110 . 1 . . . . . 2082 Q CA . 50325 1 322 . 1 . 1 72 72 GLN CB C 13 27.812 0.022 . 1 . . . . . 2082 Q CB . 50325 1 323 . 1 . 1 72 72 GLN N N 15 117.252 0.000 . 1 . . . . . 2082 Q N . 50325 1 324 . 1 . 1 73 73 GLU H H 1 7.745 0.000 . 1 . . . . . 2083 E HN . 50325 1 325 . 1 . 1 73 73 GLU C C 13 180.299 0.006 . 1 . . . . . 2083 E CO . 50325 1 326 . 1 . 1 73 73 GLU CA C 13 59.700 0.055 . 1 . . . . . 2083 E CA . 50325 1 327 . 1 . 1 73 73 GLU CB C 13 28.774 0.153 . 1 . . . . . 2083 E CB . 50325 1 328 . 1 . 1 73 73 GLU N N 15 120.444 0.000 . 1 . . . . . 2083 E N . 50325 1 329 . 1 . 1 74 74 TRP H H 1 8.168 0.000 . 1 . . . . . 2084 W HN . 50325 1 330 . 1 . 1 74 74 TRP C C 13 179.173 0.016 . 1 . . . . . 2084 W CO . 50325 1 331 . 1 . 1 74 74 TRP CA C 13 61.844 0.055 . 1 . . . . . 2084 W CA . 50325 1 332 . 1 . 1 74 74 TRP CB C 13 29.190 0.044 . 1 . . . . . 2084 W CB . 50325 1 333 . 1 . 1 74 74 TRP N N 15 121.051 0.000 . 1 . . . . . 2084 W N . 50325 1 334 . 1 . 1 75 75 CYS H H 1 8.025 0.000 . 1 . . . . . 2085 C HN . 50325 1 335 . 1 . 1 75 75 CYS C C 13 177.395 0.003 . 1 . . . . . 2085 C CO . 50325 1 336 . 1 . 1 75 75 CYS CA C 13 65.006 0.087 . 1 . . . . . 2085 C CA . 50325 1 337 . 1 . 1 75 75 CYS CB C 13 26.401 0.032 . 1 . . . . . 2085 C CB . 50325 1 338 . 1 . 1 75 75 CYS N N 15 118.587 0.000 . 1 . . . . . 2085 C N . 50325 1 339 . 1 . 1 76 76 ARG H H 1 8.341 0.000 . 1 . . . . . 2086 R HN . 50325 1 340 . 1 . 1 76 76 ARG C C 13 180.432 0.016 . 1 . . . . . 2086 R CO . 50325 1 341 . 1 . 1 76 76 ARG CA C 13 60.225 0.011 . 1 . . . . . 2086 R CA . 50325 1 342 . 1 . 1 76 76 ARG CB C 13 29.759 0.044 . 1 . . . . . 2086 R CB . 50325 1 343 . 1 . 1 76 76 ARG N N 15 120.175 0.000 . 1 . . . . . 2086 R N . 50325 1 344 . 1 . 1 77 77 LYS H H 1 8.242 0.000 . 1 . . . . . 2087 K HN . 50325 1 345 . 1 . 1 77 77 LYS C C 13 180.026 0.003 . 1 . . . . . 2087 K CO . 50325 1 346 . 1 . 1 77 77 LYS CA C 13 60.947 0.120 . 1 . . . . . 2087 K CA . 50325 1 347 . 1 . 1 77 77 LYS CB C 13 32.133 0.098 . 1 . . . . . 2087 K CB . 50325 1 348 . 1 . 1 77 77 LYS N N 15 121.695 0.000 . 1 . . . . . 2087 K N . 50325 1 349 . 1 . 1 78 78 TYR H H 1 8.382 0.000 . 1 . . . . . 2088 Y HN . 50325 1 350 . 1 . 1 78 78 TYR C C 13 178.316 0.000 . 1 . . . . . 2088 Y CO . 50325 1 351 . 1 . 1 78 78 TYR CA C 13 61.330 0.066 . 1 . . . . . 2088 Y CA . 50325 1 352 . 1 . 1 78 78 TYR CB C 13 37.953 0.077 . 1 . . . . . 2088 Y CB . 50325 1 353 . 1 . 1 78 78 TYR N N 15 121.450 0.000 . 1 . . . . . 2088 Y N . 50325 1 354 . 1 . 1 79 79 MET H H 1 8.035 0.000 . 1 . . . . . 2089 M HN . 50325 1 355 . 1 . 1 79 79 MET C C 13 177.753 0.006 . 1 . . . . . 2089 M CO . 50325 1 356 . 1 . 1 79 79 MET CA C 13 58.343 0.011 . 1 . . . . . 2089 M CA . 50325 1 357 . 1 . 1 79 79 MET CB C 13 31.925 0.022 . 1 . . . . . 2089 M CB . 50325 1 358 . 1 . 1 79 79 MET N N 15 118.305 0.000 . 1 . . . . . 2089 M N . 50325 1 359 . 1 . 1 80 80 LYS H H 1 7.169 0.000 . 1 . . . . . 2090 K HN . 50325 1 360 . 1 . 1 80 80 LYS C C 13 177.943 0.003 . 1 . . . . . 2090 K CO . 50325 1 361 . 1 . 1 80 80 LYS CA C 13 57.698 0.044 . 1 . . . . . 2090 K CA . 50325 1 362 . 1 . 1 80 80 LYS CB C 13 33.632 0.021 . 1 . . . . . 2090 K CB . 50325 1 363 . 1 . 1 80 80 LYS N N 15 115.757 0.000 . 1 . . . . . 2090 K N . 50325 1 364 . 1 . 1 81 81 SER H H 1 8.928 0.000 . 1 . . . . . 2091 S HN . 50325 1 365 . 1 . 1 81 81 SER C C 13 176.965 0.000 . 1 . . . . . 2091 S CO . 50325 1 366 . 1 . 1 81 81 SER CA C 13 59.722 0.055 . 1 . . . . . 2091 S CA . 50325 1 367 . 1 . 1 81 81 SER CB C 13 64.415 0.022 . 1 . . . . . 2091 S CB . 50325 1 368 . 1 . 1 81 81 SER N N 15 116.068 0.000 . 1 . . . . . 2091 S N . 50325 1 369 . 1 . 1 82 82 GLY H H 1 8.849 0.000 . 1 . . . . . 2092 G HN . 50325 1 370 . 1 . 1 82 82 GLY C C 13 173.881 0.013 . 1 . . . . . 2092 G CO . 50325 1 371 . 1 . 1 82 82 GLY CA C 13 46.595 0.011 . 1 . . . . . 2092 G CA . 50325 1 372 . 1 . 1 82 82 GLY N N 15 113.575 0.000 . 1 . . . . . 2092 G N . 50325 1 373 . 1 . 1 83 83 ASN H H 1 8.892 0.000 . 1 . . . . . 2093 N HN . 50325 1 374 . 1 . 1 83 83 ASN C C 13 177.051 0.016 . 1 . . . . . 2093 N CO . 50325 1 375 . 1 . 1 83 83 ASN CA C 13 52.524 0.033 . 1 . . . . . 2093 N CA . 50325 1 376 . 1 . 1 83 83 ASN CB C 13 38.532 0.088 . 1 . . . . . 2093 N CB . 50325 1 377 . 1 . 1 83 83 ASN N N 15 119.529 0.000 . 1 . . . . . 2093 N N . 50325 1 378 . 1 . 1 84 84 VAL H H 1 9.165 0.000 . 1 . . . . . 2094 V HN . 50325 1 379 . 1 . 1 84 84 VAL C C 13 177.120 0.000 . 1 . . . . . 2094 V CO . 50325 1 380 . 1 . 1 84 84 VAL CA C 13 66.089 0.000 . 1 . . . . . 2094 V CA . 50325 1 381 . 1 . 1 84 84 VAL CB C 13 32.111 0.000 . 1 . . . . . 2094 V CB . 50325 1 382 . 1 . 1 84 84 VAL N N 15 127.479 0.000 . 1 . . . . . 2094 V N . 50325 1 383 . 1 . 1 85 85 LYS C C 13 179.482 0.000 . 1 . . . . . 2095 K CO . 50325 1 384 . 1 . 1 85 85 LYS CA C 13 59.755 0.000 . 1 . . . . . 2095 K CA . 50325 1 385 . 1 . 1 85 85 LYS CB C 13 32.078 0.000 . 1 . . . . . 2095 K CB . 50325 1 386 . 1 . 1 86 86 ASP H H 1 7.976 0.000 . 1 . . . . . 2096 D HN . 50325 1 387 . 1 . 1 86 86 ASP C C 13 178.238 0.016 . 1 . . . . . 2096 D CO . 50325 1 388 . 1 . 1 86 86 ASP CA C 13 58.529 0.110 . 1 . . . . . 2096 D CA . 50325 1 389 . 1 . 1 86 86 ASP CB C 13 40.994 0.011 . 1 . . . . . 2096 D CB . 50325 1 390 . 1 . 1 86 86 ASP N N 15 120.052 0.000 . 1 . . . . . 2096 D N . 50325 1 391 . 1 . 1 87 87 LEU H H 1 6.794 0.000 . 1 . . . . . 2097 L HN . 50325 1 392 . 1 . 1 87 87 LEU C C 13 179.282 0.012 . 1 . . . . . 2097 L CO . 50325 1 393 . 1 . 1 87 87 LEU CA C 13 57.130 0.131 . 1 . . . . . 2097 L CA . 50325 1 394 . 1 . 1 87 87 LEU CB C 13 41.584 0.142 . 1 . . . . . 2097 L CB . 50325 1 395 . 1 . 1 87 87 LEU N N 15 118.781 0.000 . 1 . . . . . 2097 L N . 50325 1 396 . 1 . 1 88 88 THR H H 1 8.525 0.000 . 1 . . . . . 2098 T HN . 50325 1 397 . 1 . 1 88 88 THR C C 13 176.695 0.000 . 1 . . . . . 2098 T CO . 50325 1 398 . 1 . 1 88 88 THR CA C 13 67.127 0.088 . 1 . . . . . 2098 T CA . 50325 1 399 . 1 . 1 88 88 THR CB C 13 68.594 0.065 . 1 . . . . . 2098 T CB . 50325 1 400 . 1 . 1 88 88 THR N N 15 116.481 0.000 . 1 . . . . . 2098 T N . 50325 1 401 . 1 . 1 89 89 GLN H H 1 7.310 0.000 . 1 . . . . . 2099 Q HN . 50325 1 402 . 1 . 1 89 89 GLN C C 13 179.058 0.013 . 1 . . . . . 2099 Q CO . 50325 1 403 . 1 . 1 89 89 GLN CA C 13 58.836 0.000 . 1 . . . . . 2099 Q CA . 50325 1 404 . 1 . 1 89 89 GLN CB C 13 26.970 0.033 . 1 . . . . . 2099 Q CB . 50325 1 405 . 1 . 1 89 89 GLN N N 15 119.848 0.000 . 1 . . . . . 2099 Q N . 50325 1 406 . 1 . 1 90 90 ALA H H 1 7.264 0.000 . 1 . . . . . 2100 A HN . 50325 1 407 . 1 . 1 90 90 ALA C C 13 179.162 0.006 . 1 . . . . . 2100 A CO . 50325 1 408 . 1 . 1 90 90 ALA CA C 13 56.243 0.011 . 1 . . . . . 2100 A CA . 50325 1 409 . 1 . 1 90 90 ALA CB C 13 19.596 0.033 . 1 . . . . . 2100 A CB . 50325 1 410 . 1 . 1 90 90 ALA N N 15 120.587 0.000 . 1 . . . . . 2100 A N . 50325 1 411 . 1 . 1 91 91 TRP H H 1 8.457 0.000 . 1 . . . . . 2101 W HN . 50325 1 412 . 1 . 1 91 91 TRP C C 13 178.269 0.003 . 1 . . . . . 2101 W CO . 50325 1 413 . 1 . 1 91 91 TRP CA C 13 61.921 0.022 . 1 . . . . . 2101 W CA . 50325 1 414 . 1 . 1 91 91 TRP CB C 13 29.212 0.044 . 1 . . . . . 2101 W CB . 50325 1 415 . 1 . 1 91 91 TRP N N 15 115.861 0.000 . 1 . . . . . 2101 W N . 50325 1 416 . 1 . 1 92 92 ASP H H 1 8.309 0.000 . 1 . . . . . 2102 D HN . 50325 1 417 . 1 . 1 92 92 ASP C C 13 180.245 0.004 . 1 . . . . . 2102 D CO . 50325 1 418 . 1 . 1 92 92 ASP CA C 13 58.201 0.088 . 1 . . . . . 2102 D CA . 50325 1 419 . 1 . 1 92 92 ASP CB C 13 40.337 0.032 . 1 . . . . . 2102 D CB . 50325 1 420 . 1 . 1 92 92 ASP N N 15 121.019 0.000 . 1 . . . . . 2102 D N . 50325 1 421 . 1 . 1 93 93 LEU H H 1 6.928 0.000 . 1 . . . . . 2103 L HN . 50325 1 422 . 1 . 1 93 93 LEU C C 13 179.511 0.012 . 1 . . . . . 2103 L CO . 50325 1 423 . 1 . 1 93 93 LEU CA C 13 58.288 0.110 . 1 . . . . . 2103 L CA . 50325 1 424 . 1 . 1 93 93 LEU CB C 13 43.247 0.033 . 1 . . . . . 2103 L CB . 50325 1 425 . 1 . 1 93 93 LEU N N 15 120.881 0.000 . 1 . . . . . 2103 L N . 50325 1 426 . 1 . 1 94 94 TYR H H 1 8.771 0.000 . 1 . . . . . 2104 Y HN . 50325 1 427 . 1 . 1 94 94 TYR C C 13 179.856 0.002 . 1 . . . . . 2104 Y CO . 50325 1 428 . 1 . 1 94 94 TYR CA C 13 61.570 0.110 . 1 . . . . . 2104 Y CA . 50325 1 429 . 1 . 1 94 94 TYR CB C 13 38.828 0.076 . 1 . . . . . 2104 Y CB . 50325 1 430 . 1 . 1 94 94 TYR N N 15 119.198 0.000 . 1 . . . . . 2104 Y N . 50325 1 431 . 1 . 1 95 95 TYR H H 1 9.550 0.000 . 1 . . . . . 2105 Y HN . 50325 1 432 . 1 . 1 95 95 TYR C C 13 178.419 0.019 . 1 . . . . . 2105 Y CO . 50325 1 433 . 1 . 1 95 95 TYR CA C 13 61.395 0.088 . 1 . . . . . 2105 Y CA . 50325 1 434 . 1 . 1 95 95 TYR CB C 13 37.428 0.032 . 1 . . . . . 2105 Y CB . 50325 1 435 . 1 . 1 95 95 TYR N N 15 117.638 0.000 . 1 . . . . . 2105 Y N . 50325 1 436 . 1 . 1 96 96 HIS H H 1 7.602 0.000 . 1 . . . . . 2106 H HN . 50325 1 437 . 1 . 1 96 96 HIS C C 13 179.377 0.001 . 1 . . . . . 2106 H CO . 50325 1 438 . 1 . 1 96 96 HIS CA C 13 59.853 0.011 . 1 . . . . . 2106 H CA . 50325 1 439 . 1 . 1 96 96 HIS CB C 13 30.842 0.033 . 1 . . . . . 2106 H CB . 50325 1 440 . 1 . 1 96 96 HIS N N 15 120.199 0.000 . 1 . . . . . 2106 H N . 50325 1 441 . 1 . 1 97 97 VAL H H 1 7.829 0.000 . 1 . . . . . 2107 V HN . 50325 1 442 . 1 . 1 97 97 VAL C C 13 177.276 0.005 . 1 . . . . . 2107 V CO . 50325 1 443 . 1 . 1 97 97 VAL CA C 13 67.707 0.033 . 1 . . . . . 2107 V CA . 50325 1 444 . 1 . 1 97 97 VAL CB C 13 31.520 0.011 . 1 . . . . . 2107 V CB . 50325 1 445 . 1 . 1 97 97 VAL N N 15 119.491 0.000 . 1 . . . . . 2107 V N . 50325 1 446 . 1 . 1 98 98 PHE H H 1 8.989 0.000 . 1 . . . . . 2108 F HN . 50325 1 447 . 1 . 1 98 98 PHE C C 13 178.243 0.017 . 1 . . . . . 2108 F CO . 50325 1 448 . 1 . 1 98 98 PHE CA C 13 61.362 0.077 . 1 . . . . . 2108 F CA . 50325 1 449 . 1 . 1 98 98 PHE CB C 13 40.250 0.055 . 1 . . . . . 2108 F CB . 50325 1 450 . 1 . 1 98 98 PHE N N 15 119.339 0.000 . 1 . . . . . 2108 F N . 50325 1 451 . 1 . 1 99 99 ARG H H 1 8.693 0.000 . 1 . . . . . 2109 R HN . 50325 1 452 . 1 . 1 99 99 ARG C C 13 178.813 0.012 . 1 . . . . . 2109 R CO . 50325 1 453 . 1 . 1 99 99 ARG CA C 13 59.492 0.065 . 1 . . . . . 2109 R CA . 50325 1 454 . 1 . 1 99 99 ARG CB C 13 30.372 0.021 . 1 . . . . . 2109 R CB . 50325 1 455 . 1 . 1 99 99 ARG N N 15 117.098 0.000 . 1 . . . . . 2109 R N . 50325 1 456 . 1 . 1 100 100 ARG H H 1 7.304 0.000 . 1 . . . . . 2110 R HN . 50325 1 457 . 1 . 1 100 100 ARG C C 13 179.061 0.005 . 1 . . . . . 2110 R CO . 50325 1 458 . 1 . 1 100 100 ARG CA C 13 59.011 0.087 . 1 . . . . . 2110 R CA . 50325 1 459 . 1 . 1 100 100 ARG CB C 13 31.115 0.088 . 1 . . . . . 2110 R CB . 50325 1 460 . 1 . 1 100 100 ARG N N 15 117.840 0.000 . 1 . . . . . 2110 R N . 50325 1 461 . 1 . 1 101 101 ILE H H 1 7.935 0.000 . 1 . . . . . 2111 I HN . 50325 1 462 . 1 . 1 101 101 ILE C C 13 177.190 0.000 . 1 . . . . . 2111 I CO . 50325 1 463 . 1 . 1 101 101 ILE CA C 13 64.097 0.077 . 1 . . . . . 2111 I CA . 50325 1 464 . 1 . 1 101 101 ILE CB C 13 38.685 0.065 . 1 . . . . . 2111 I CB . 50325 1 465 . 1 . 1 101 101 ILE N N 15 115.723 0.000 . 1 . . . . . 2111 I N . 50325 1 466 . 1 . 1 102 102 SER H H 1 7.525 0.000 . 1 . . . . . 2112 S HN . 50325 1 467 . 1 . 1 102 102 SER C C 13 174.168 0.025 . 1 . . . . . 2112 S CO . 50325 1 468 . 1 . 1 102 102 SER CA C 13 59.536 0.022 . 1 . . . . . 2112 S CA . 50325 1 469 . 1 . 1 102 102 SER CB C 13 64.284 0.197 . 1 . . . . . 2112 S CB . 50325 1 470 . 1 . 1 102 102 SER N N 15 115.237 0.000 . 1 . . . . . 2112 S N . 50325 1 471 . 1 . 1 103 103 LYS H H 1 7.588 0.000 . 1 . . . . . 2113 K HN . 50325 1 472 . 1 . 1 103 103 LYS C C 13 175.825 0.003 . 1 . . . . . 2113 K CO . 50325 1 473 . 1 . 1 103 103 LYS CA C 13 56.735 0.000 . 1 . . . . . 2113 K CA . 50325 1 474 . 1 . 1 103 103 LYS CB C 13 32.636 0.033 . 1 . . . . . 2113 K CB . 50325 1 475 . 1 . 1 103 103 LYS N N 15 121.777 0.000 . 1 . . . . . 2113 K N . 50325 1 476 . 1 . 1 104 104 GLN H H 1 7.782 0.000 . 1 . . . . . 2114 Q HN . 50325 1 477 . 1 . 1 104 104 GLN C C 13 180.961 0.000 . 1 . . . . . 2114 Q CO . 50325 1 478 . 1 . 1 104 104 GLN CA C 13 57.873 0.000 . 1 . . . . . 2114 Q CA . 50325 1 479 . 1 . 1 104 104 GLN CB C 13 30.525 0.000 . 1 . . . . . 2114 Q CB . 50325 1 480 . 1 . 1 104 104 GLN N N 15 126.334 0.000 . 1 . . . . . 2114 Q N . 50325 1 stop_ save_