data_27974 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27974 _Entry.Title ; MILV methyl chemical shift assignments of the R52A mutant of mouse Interleukin-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-16 _Entry.Accession_date 2019-07-16 _Entry.Last_release_date 2019-07-16 _Entry.Original_release_date 2019-07-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 Viviane 'De Paula' . . . . 27974 2 Nikolaos Sgourakis . . . . 27974 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27974 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 27974 '1H chemical shifts' 180 27974 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 1 . . 2020-04-03 . original BMRB . 27974 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27969 'mIL-2 monomeric' 27974 BMRB 27970 'mIL-2/JES6-1 complex' 27974 BMRB 27971 mIL-2/IL-2Ralpha 27974 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27974 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32184322 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Interleukin-2 druggability is modulated by global conformational transitions controlled by a helical capping switch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 7183 _Citation.Page_last 7192 _Citation.Year 2020 _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 Viviane 'De Paula' V. S. . . 27974 1 2 Kevin Jude K. M. . . 27974 1 3 Santrupti Nerli S. . . . 27974 1 4 Caleb Glassman C. R. . . 27974 1 5 'K Christopher' Garcia K. C. . . 27974 1 6 Nikolaos Sgourakis N. G. . . 27974 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27974 _Assembly.ID 1 _Assembly.Name 'R52A mIl-2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'R52A mIL-2' 1 $R52A_mIL-2 A . yes native no no . . . 27974 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 72 72 SG . 1 . 1 CYS 120 120 SG . . . . . . . . . . . . 27974 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R52A_mIL-2 _Entity.Sf_category entity _Entity.Sf_framecode R52A_mIL-2 _Entity.Entry_ID 27974 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R52A_mIL-2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; APTSSSTSSSTAEAQQQQQQ QQQQQQHLEQLLMDLQELLS RMENYRNLKLPAMLTFKFYL PKQATELKDLQCLEDELGPL RHVLDLTQSKSFQLEDAENF ISNIRVTVVKLKGSDNTFEC QFDDESATVVDFLRRWIAFC QSIISTSPQAAAHHHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 160 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation R52A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Disulfide bond: C72-C120' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cytokine responsible for T-cell proliferation crucial to regulation of the immune response' 27974 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 . ALA . 27974 1 2 . PRO . 27974 1 3 . THR . 27974 1 4 . SER . 27974 1 5 . SER . 27974 1 6 . SER . 27974 1 7 . THR . 27974 1 8 . SER . 27974 1 9 . SER . 27974 1 10 . SER . 27974 1 11 . THR . 27974 1 12 . ALA . 27974 1 13 . GLU . 27974 1 14 . ALA . 27974 1 15 . GLN . 27974 1 16 . GLN . 27974 1 17 . GLN . 27974 1 18 . GLN . 27974 1 19 . GLN . 27974 1 20 . GLN . 27974 1 21 . GLN . 27974 1 22 . GLN . 27974 1 23 . GLN . 27974 1 24 . GLN . 27974 1 25 . GLN . 27974 1 26 . GLN . 27974 1 27 . HIS . 27974 1 28 . LEU . 27974 1 29 . GLU . 27974 1 30 . GLN . 27974 1 31 . LEU . 27974 1 32 . LEU . 27974 1 33 . MET . 27974 1 34 . ASP . 27974 1 35 . LEU . 27974 1 36 . GLN . 27974 1 37 . GLU . 27974 1 38 . LEU . 27974 1 39 . LEU . 27974 1 40 . SER . 27974 1 41 . ARG . 27974 1 42 . MET . 27974 1 43 . GLU . 27974 1 44 . ASN . 27974 1 45 . TYR . 27974 1 46 . ARG . 27974 1 47 . ASN . 27974 1 48 . LEU . 27974 1 49 . LYS . 27974 1 50 . LEU . 27974 1 51 . PRO . 27974 1 52 . ALA . 27974 1 53 . MET . 27974 1 54 . LEU . 27974 1 55 . THR . 27974 1 56 . PHE . 27974 1 57 . LYS . 27974 1 58 . PHE . 27974 1 59 . TYR . 27974 1 60 . LEU . 27974 1 61 . PRO . 27974 1 62 . LYS . 27974 1 63 . GLN . 27974 1 64 . ALA . 27974 1 65 . THR . 27974 1 66 . GLU . 27974 1 67 . LEU . 27974 1 68 . LYS . 27974 1 69 . ASP . 27974 1 70 . LEU . 27974 1 71 . GLN . 27974 1 72 . CYS . 27974 1 73 . LEU . 27974 1 74 . GLU . 27974 1 75 . ASP . 27974 1 76 . GLU . 27974 1 77 . LEU . 27974 1 78 . GLY . 27974 1 79 . PRO . 27974 1 80 . LEU . 27974 1 81 . ARG . 27974 1 82 . HIS . 27974 1 83 . VAL . 27974 1 84 . LEU . 27974 1 85 . ASP . 27974 1 86 . LEU . 27974 1 87 . THR . 27974 1 88 . GLN . 27974 1 89 . SER . 27974 1 90 . LYS . 27974 1 91 . SER . 27974 1 92 . PHE . 27974 1 93 . GLN . 27974 1 94 . LEU . 27974 1 95 . GLU . 27974 1 96 . ASP . 27974 1 97 . ALA . 27974 1 98 . GLU . 27974 1 99 . ASN . 27974 1 100 . PHE . 27974 1 101 . ILE . 27974 1 102 . SER . 27974 1 103 . ASN . 27974 1 104 . ILE . 27974 1 105 . ARG . 27974 1 106 . VAL . 27974 1 107 . THR . 27974 1 108 . VAL . 27974 1 109 . VAL . 27974 1 110 . LYS . 27974 1 111 . LEU . 27974 1 112 . LYS . 27974 1 113 . GLY . 27974 1 114 . SER . 27974 1 115 . ASP . 27974 1 116 . ASN . 27974 1 117 . THR . 27974 1 118 . PHE . 27974 1 119 . GLU . 27974 1 120 . CYS . 27974 1 121 . GLN . 27974 1 122 . PHE . 27974 1 123 . ASP . 27974 1 124 . ASP . 27974 1 125 . GLU . 27974 1 126 . SER . 27974 1 127 . ALA . 27974 1 128 . THR . 27974 1 129 . VAL . 27974 1 130 . VAL . 27974 1 131 . ASP . 27974 1 132 . PHE . 27974 1 133 . LEU . 27974 1 134 . ARG . 27974 1 135 . ARG . 27974 1 136 . TRP . 27974 1 137 . ILE . 27974 1 138 . ALA . 27974 1 139 . PHE . 27974 1 140 . CYS . 27974 1 141 . GLN . 27974 1 142 . SER . 27974 1 143 . ILE . 27974 1 144 . ILE . 27974 1 145 . SER . 27974 1 146 . THR . 27974 1 147 . SER . 27974 1 148 . PRO . 27974 1 149 . GLN . 27974 1 150 . ALA . 27974 1 151 . ALA . 27974 1 152 . ALA . 27974 1 153 . HIS . 27974 1 154 . HIS . 27974 1 155 . HIS . 27974 1 156 . HIS . 27974 1 157 . HIS . 27974 1 158 . HIS . 27974 1 159 . HIS . 27974 1 160 . HIS . 27974 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 . ALA 1 1 27974 1 . PRO 2 2 27974 1 . THR 3 3 27974 1 . SER 4 4 27974 1 . SER 5 5 27974 1 . SER 6 6 27974 1 . THR 7 7 27974 1 . SER 8 8 27974 1 . SER 9 9 27974 1 . SER 10 10 27974 1 . THR 11 11 27974 1 . ALA 12 12 27974 1 . GLU 13 13 27974 1 . ALA 14 14 27974 1 . GLN 15 15 27974 1 . GLN 16 16 27974 1 . GLN 17 17 27974 1 . GLN 18 18 27974 1 . GLN 19 19 27974 1 . GLN 20 20 27974 1 . GLN 21 21 27974 1 . GLN 22 22 27974 1 . GLN 23 23 27974 1 . GLN 24 24 27974 1 . GLN 25 25 27974 1 . GLN 26 26 27974 1 . HIS 27 27 27974 1 . LEU 28 28 27974 1 . GLU 29 29 27974 1 . GLN 30 30 27974 1 . LEU 31 31 27974 1 . LEU 32 32 27974 1 . MET 33 33 27974 1 . ASP 34 34 27974 1 . LEU 35 35 27974 1 . GLN 36 36 27974 1 . GLU 37 37 27974 1 . LEU 38 38 27974 1 . LEU 39 39 27974 1 . SER 40 40 27974 1 . ARG 41 41 27974 1 . MET 42 42 27974 1 . GLU 43 43 27974 1 . ASN 44 44 27974 1 . TYR 45 45 27974 1 . ARG 46 46 27974 1 . ASN 47 47 27974 1 . LEU 48 48 27974 1 . LYS 49 49 27974 1 . LEU 50 50 27974 1 . PRO 51 51 27974 1 . ALA 52 52 27974 1 . MET 53 53 27974 1 . LEU 54 54 27974 1 . THR 55 55 27974 1 . PHE 56 56 27974 1 . LYS 57 57 27974 1 . PHE 58 58 27974 1 . TYR 59 59 27974 1 . LEU 60 60 27974 1 . PRO 61 61 27974 1 . LYS 62 62 27974 1 . GLN 63 63 27974 1 . ALA 64 64 27974 1 . THR 65 65 27974 1 . GLU 66 66 27974 1 . LEU 67 67 27974 1 . LYS 68 68 27974 1 . ASP 69 69 27974 1 . LEU 70 70 27974 1 . GLN 71 71 27974 1 . CYS 72 72 27974 1 . LEU 73 73 27974 1 . GLU 74 74 27974 1 . ASP 75 75 27974 1 . GLU 76 76 27974 1 . LEU 77 77 27974 1 . GLY 78 78 27974 1 . PRO 79 79 27974 1 . LEU 80 80 27974 1 . ARG 81 81 27974 1 . HIS 82 82 27974 1 . VAL 83 83 27974 1 . LEU 84 84 27974 1 . ASP 85 85 27974 1 . LEU 86 86 27974 1 . THR 87 87 27974 1 . GLN 88 88 27974 1 . SER 89 89 27974 1 . LYS 90 90 27974 1 . SER 91 91 27974 1 . PHE 92 92 27974 1 . GLN 93 93 27974 1 . LEU 94 94 27974 1 . GLU 95 95 27974 1 . ASP 96 96 27974 1 . ALA 97 97 27974 1 . GLU 98 98 27974 1 . ASN 99 99 27974 1 . PHE 100 100 27974 1 . ILE 101 101 27974 1 . SER 102 102 27974 1 . ASN 103 103 27974 1 . ILE 104 104 27974 1 . ARG 105 105 27974 1 . VAL 106 106 27974 1 . THR 107 107 27974 1 . VAL 108 108 27974 1 . VAL 109 109 27974 1 . LYS 110 110 27974 1 . LEU 111 111 27974 1 . LYS 112 112 27974 1 . GLY 113 113 27974 1 . SER 114 114 27974 1 . ASP 115 115 27974 1 . ASN 116 116 27974 1 . THR 117 117 27974 1 . PHE 118 118 27974 1 . GLU 119 119 27974 1 . CYS 120 120 27974 1 . GLN 121 121 27974 1 . PHE 122 122 27974 1 . ASP 123 123 27974 1 . ASP 124 124 27974 1 . GLU 125 125 27974 1 . SER 126 126 27974 1 . ALA 127 127 27974 1 . THR 128 128 27974 1 . VAL 129 129 27974 1 . VAL 130 130 27974 1 . ASP 131 131 27974 1 . PHE 132 132 27974 1 . LEU 133 133 27974 1 . ARG 134 134 27974 1 . ARG 135 135 27974 1 . TRP 136 136 27974 1 . ILE 137 137 27974 1 . ALA 138 138 27974 1 . PHE 139 139 27974 1 . CYS 140 140 27974 1 . GLN 141 141 27974 1 . SER 142 142 27974 1 . ILE 143 143 27974 1 . ILE 144 144 27974 1 . SER 145 145 27974 1 . THR 146 146 27974 1 . SER 147 147 27974 1 . PRO 148 148 27974 1 . GLN 149 149 27974 1 . ALA 150 150 27974 1 . ALA 151 151 27974 1 . ALA 152 152 27974 1 . HIS 153 153 27974 1 . HIS 154 154 27974 1 . HIS 155 155 27974 1 . HIS 156 156 27974 1 . HIS 157 157 27974 1 . HIS 158 158 27974 1 . HIS 159 159 27974 1 . HIS 160 160 27974 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27974 _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 $R52A_mIL-2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27974 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27974 _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 $R52A_mIL-2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pMAL . . . 27974 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27974 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'R52A mIL-2' '[U-13C; U-15N; U-2H; MILV-methyl]' . . 1 $R52A_mIL-2 . . 0.4 . . mM . . . . 27974 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27974 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'R52A mIL-2' '[U-13C; U-15N; U-2H; ILV-methyl]' . . 1 $R52A_mIL-2 . . 0.4 . . mM . . . . 27974 2 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 27974 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 27974 1 pH 7.0 . pH 27974 1 pressure 1 . atm 27974 1 temperature 298 . K 27974 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 27974 _Software.ID 1 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27974 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27974 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27974 1 . processing 27974 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27974 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27974 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27974 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27974 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27974 1 2 '2D 1H-13C HMQC methyl' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27974 1 3 '2D 1H-13C HMQC methyl' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27974 1 4 '3D 1H-13C NOESY aliphatic (CCH)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27974 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27974 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 27974 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27974 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27974 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27974 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY-HSQC' . . . 27974 1 2 '2D 1H-13C HMQC methyl' . . . 27974 1 3 '2D 1H-13C HMQC methyl' . . . 27974 1 4 '3D 1H-13C NOESY aliphatic (CCH)' . . . 27974 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPN . . 27974 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 28 28 LEU HD11 H 1 0.941 0.020 . 1 . . . . . 28 Leu HD11 . 27974 1 2 . 1 . 1 28 28 LEU HD12 H 1 0.941 0.020 . 1 . . . . . 28 Leu HD12 . 27974 1 3 . 1 . 1 28 28 LEU HD13 H 1 0.941 0.020 . 1 . . . . . 28 Leu HD13 . 27974 1 4 . 1 . 1 28 28 LEU HD21 H 1 0.950 0.020 . 1 . . . . . 28 Leu HD21 . 27974 1 5 . 1 . 1 28 28 LEU HD22 H 1 0.950 0.020 . 1 . . . . . 28 Leu HD22 . 27974 1 6 . 1 . 1 28 28 LEU HD23 H 1 0.950 0.020 . 1 . . . . . 28 Leu HD23 . 27974 1 7 . 1 . 1 28 28 LEU CD1 C 13 25.580 0.300 . 1 . . . . . 28 Leu CD1 . 27974 1 8 . 1 . 1 28 28 LEU CD2 C 13 24.664 0.300 . 1 . . . . . 28 Leu CD2 . 27974 1 9 . 1 . 1 31 31 LEU HD11 H 1 0.771 0.020 . 1 . . . . . 31 Leu HD11 . 27974 1 10 . 1 . 1 31 31 LEU HD12 H 1 0.771 0.020 . 1 . . . . . 31 Leu HD12 . 27974 1 11 . 1 . 1 31 31 LEU HD13 H 1 0.771 0.020 . 1 . . . . . 31 Leu HD13 . 27974 1 12 . 1 . 1 31 31 LEU HD21 H 1 0.962 0.020 . 1 . . . . . 31 Leu HD21 . 27974 1 13 . 1 . 1 31 31 LEU HD22 H 1 0.962 0.020 . 1 . . . . . 31 Leu HD22 . 27974 1 14 . 1 . 1 31 31 LEU HD23 H 1 0.962 0.020 . 1 . . . . . 31 Leu HD23 . 27974 1 15 . 1 . 1 31 31 LEU CD1 C 13 26.536 0.300 . 1 . . . . . 31 Leu CD1 . 27974 1 16 . 1 . 1 31 31 LEU CD2 C 13 23.064 0.300 . 1 . . . . . 31 Leu CD2 . 27974 1 17 . 1 . 1 32 32 LEU HD11 H 1 1.036 0.020 . 1 . . . . . 32 Leu HD11 . 27974 1 18 . 1 . 1 32 32 LEU HD12 H 1 1.036 0.020 . 1 . . . . . 32 Leu HD12 . 27974 1 19 . 1 . 1 32 32 LEU HD13 H 1 1.036 0.020 . 1 . . . . . 32 Leu HD13 . 27974 1 20 . 1 . 1 32 32 LEU HD21 H 1 0.944 0.020 . 1 . . . . . 32 Leu HD21 . 27974 1 21 . 1 . 1 32 32 LEU HD22 H 1 0.944 0.020 . 1 . . . . . 32 Leu HD22 . 27974 1 22 . 1 . 1 32 32 LEU HD23 H 1 0.944 0.020 . 1 . . . . . 32 Leu HD23 . 27974 1 23 . 1 . 1 32 32 LEU CD1 C 13 25.532 0.300 . 1 . . . . . 32 Leu CD1 . 27974 1 24 . 1 . 1 32 32 LEU CD2 C 13 26.498 0.300 . 1 . . . . . 32 Leu CD2 . 27974 1 25 . 1 . 1 33 33 MET HE1 H 1 2.124 0.020 . 1 . . . . . 33 Met HE1 . 27974 1 26 . 1 . 1 33 33 MET HE2 H 1 2.124 0.020 . 1 . . . . . 33 Met HE2 . 27974 1 27 . 1 . 1 33 33 MET HE3 H 1 2.124 0.020 . 1 . . . . . 33 Met HE3 . 27974 1 28 . 1 . 1 33 33 MET CE C 13 16.998 0.300 . 1 . . . . . 33 Met CE . 27974 1 29 . 1 . 1 35 35 LEU HD11 H 1 0.777 0.020 . 1 . . . . . 35 Leu HD11 . 27974 1 30 . 1 . 1 35 35 LEU HD12 H 1 0.777 0.020 . 1 . . . . . 35 Leu HD12 . 27974 1 31 . 1 . 1 35 35 LEU HD13 H 1 0.777 0.020 . 1 . . . . . 35 Leu HD13 . 27974 1 32 . 1 . 1 35 35 LEU HD21 H 1 0.711 0.020 . 1 . . . . . 35 Leu HD21 . 27974 1 33 . 1 . 1 35 35 LEU HD22 H 1 0.711 0.020 . 1 . . . . . 35 Leu HD22 . 27974 1 34 . 1 . 1 35 35 LEU HD23 H 1 0.711 0.020 . 1 . . . . . 35 Leu HD23 . 27974 1 35 . 1 . 1 35 35 LEU CD1 C 13 26.850 0.300 . 1 . . . . . 35 Leu CD1 . 27974 1 36 . 1 . 1 35 35 LEU CD2 C 13 21.545 0.300 . 1 . . . . . 35 Leu CD2 . 27974 1 37 . 1 . 1 38 38 LEU HD11 H 1 0.824 0.020 . 1 . . . . . 38 Leu HD11 . 27974 1 38 . 1 . 1 38 38 LEU HD12 H 1 0.824 0.020 . 1 . . . . . 38 Leu HD12 . 27974 1 39 . 1 . 1 38 38 LEU HD13 H 1 0.824 0.020 . 1 . . . . . 38 Leu HD13 . 27974 1 40 . 1 . 1 38 38 LEU HD21 H 1 0.870 0.020 . 1 . . . . . 38 Leu HD21 . 27974 1 41 . 1 . 1 38 38 LEU HD22 H 1 0.870 0.020 . 1 . . . . . 38 Leu HD22 . 27974 1 42 . 1 . 1 38 38 LEU HD23 H 1 0.870 0.020 . 1 . . . . . 38 Leu HD23 . 27974 1 43 . 1 . 1 38 38 LEU CD1 C 13 23.095 0.300 . 1 . . . . . 38 Leu CD1 . 27974 1 44 . 1 . 1 38 38 LEU CD2 C 13 25.503 0.300 . 1 . . . . . 38 Leu CD2 . 27974 1 45 . 1 . 1 39 39 LEU HD11 H 1 0.859 0.020 . 1 . . . . . 39 Leu HD11 . 27974 1 46 . 1 . 1 39 39 LEU HD12 H 1 0.859 0.020 . 1 . . . . . 39 Leu HD12 . 27974 1 47 . 1 . 1 39 39 LEU HD13 H 1 0.859 0.020 . 1 . . . . . 39 Leu HD13 . 27974 1 48 . 1 . 1 39 39 LEU HD21 H 1 0.751 0.020 . 1 . . . . . 39 Leu HD21 . 27974 1 49 . 1 . 1 39 39 LEU HD22 H 1 0.751 0.020 . 1 . . . . . 39 Leu HD22 . 27974 1 50 . 1 . 1 39 39 LEU HD23 H 1 0.751 0.020 . 1 . . . . . 39 Leu HD23 . 27974 1 51 . 1 . 1 39 39 LEU CD1 C 13 25.458 0.300 . 1 . . . . . 39 Leu CD1 . 27974 1 52 . 1 . 1 39 39 LEU CD2 C 13 22.094 0.300 . 1 . . . . . 39 Leu CD2 . 27974 1 53 . 1 . 1 42 42 MET HE1 H 1 1.833 0.020 . 1 . . . . . 42 Met HE1 . 27974 1 54 . 1 . 1 42 42 MET HE2 H 1 1.833 0.020 . 1 . . . . . 42 Met HE2 . 27974 1 55 . 1 . 1 42 42 MET HE3 H 1 1.833 0.020 . 1 . . . . . 42 Met HE3 . 27974 1 56 . 1 . 1 42 42 MET CE C 13 18.387 0.300 . 1 . . . . . 42 Met CE . 27974 1 57 . 1 . 1 48 48 LEU HD11 H 1 0.892 0.020 . 1 . . . . . 48 Leu HD11 . 27974 1 58 . 1 . 1 48 48 LEU HD12 H 1 0.892 0.020 . 1 . . . . . 48 Leu HD12 . 27974 1 59 . 1 . 1 48 48 LEU HD13 H 1 0.892 0.020 . 1 . . . . . 48 Leu HD13 . 27974 1 60 . 1 . 1 48 48 LEU HD21 H 1 0.888 0.020 . 1 . . . . . 48 Leu HD21 . 27974 1 61 . 1 . 1 48 48 LEU HD22 H 1 0.888 0.020 . 1 . . . . . 48 Leu HD22 . 27974 1 62 . 1 . 1 48 48 LEU HD23 H 1 0.888 0.020 . 1 . . . . . 48 Leu HD23 . 27974 1 63 . 1 . 1 48 48 LEU CD1 C 13 25.079 0.300 . 1 . . . . . 48 Leu CD1 . 27974 1 64 . 1 . 1 48 48 LEU CD2 C 13 22.861 0.300 . 1 . . . . . 48 Leu CD2 . 27974 1 65 . 1 . 1 50 50 LEU HD11 H 1 0.885 0.020 . 1 . . . . . 50 Leu HD11 . 27974 1 66 . 1 . 1 50 50 LEU HD12 H 1 0.885 0.020 . 1 . . . . . 50 Leu HD12 . 27974 1 67 . 1 . 1 50 50 LEU HD13 H 1 0.885 0.020 . 1 . . . . . 50 Leu HD13 . 27974 1 68 . 1 . 1 50 50 LEU HD21 H 1 0.904 0.020 . 1 . . . . . 50 Leu HD21 . 27974 1 69 . 1 . 1 50 50 LEU HD22 H 1 0.904 0.020 . 1 . . . . . 50 Leu HD22 . 27974 1 70 . 1 . 1 50 50 LEU HD23 H 1 0.904 0.020 . 1 . . . . . 50 Leu HD23 . 27974 1 71 . 1 . 1 50 50 LEU CD1 C 13 25.670 0.300 . 1 . . . . . 50 Leu CD1 . 27974 1 72 . 1 . 1 50 50 LEU CD2 C 13 22.913 0.300 . 1 . . . . . 50 Leu CD2 . 27974 1 73 . 1 . 1 53 53 MET HE1 H 1 2.048 0.020 . 1 . . . . . 53 Met HE1 . 27974 1 74 . 1 . 1 53 53 MET HE2 H 1 2.048 0.020 . 1 . . . . . 53 Met HE2 . 27974 1 75 . 1 . 1 53 53 MET HE3 H 1 2.048 0.020 . 1 . . . . . 53 Met HE3 . 27974 1 76 . 1 . 1 53 53 MET CE C 13 17.995 0.300 . 1 . . . . . 53 Met CE . 27974 1 77 . 1 . 1 54 54 LEU HD11 H 1 0.820 0.020 . 1 . . . . . 54 Leu HD11 . 27974 1 78 . 1 . 1 54 54 LEU HD12 H 1 0.820 0.020 . 1 . . . . . 54 Leu HD12 . 27974 1 79 . 1 . 1 54 54 LEU HD13 H 1 0.820 0.020 . 1 . . . . . 54 Leu HD13 . 27974 1 80 . 1 . 1 54 54 LEU HD21 H 1 0.856 0.020 . 1 . . . . . 54 Leu HD21 . 27974 1 81 . 1 . 1 54 54 LEU HD22 H 1 0.856 0.020 . 1 . . . . . 54 Leu HD22 . 27974 1 82 . 1 . 1 54 54 LEU HD23 H 1 0.856 0.020 . 1 . . . . . 54 Leu HD23 . 27974 1 83 . 1 . 1 54 54 LEU CD1 C 13 24.972 0.300 . 1 . . . . . 54 Leu CD1 . 27974 1 84 . 1 . 1 54 54 LEU CD2 C 13 24.428 0.300 . 1 . . . . . 54 Leu CD2 . 27974 1 85 . 1 . 1 60 60 LEU HD11 H 1 0.959 0.020 . 1 . . . . . 60 Leu HD11 . 27974 1 86 . 1 . 1 60 60 LEU HD12 H 1 0.959 0.020 . 1 . . . . . 60 Leu HD12 . 27974 1 87 . 1 . 1 60 60 LEU HD13 H 1 0.959 0.020 . 1 . . . . . 60 Leu HD13 . 27974 1 88 . 1 . 1 60 60 LEU HD21 H 1 0.932 0.020 . 1 . . . . . 60 Leu HD21 . 27974 1 89 . 1 . 1 60 60 LEU HD22 H 1 0.932 0.020 . 1 . . . . . 60 Leu HD22 . 27974 1 90 . 1 . 1 60 60 LEU HD23 H 1 0.932 0.020 . 1 . . . . . 60 Leu HD23 . 27974 1 91 . 1 . 1 60 60 LEU CD1 C 13 25.152 0.300 . 1 . . . . . 60 Leu CD1 . 27974 1 92 . 1 . 1 60 60 LEU CD2 C 13 22.396 0.300 . 1 . . . . . 60 Leu CD2 . 27974 1 93 . 1 . 1 67 67 LEU HD11 H 1 1.040 0.020 . 1 . . . . . 67 Leu HD11 . 27974 1 94 . 1 . 1 67 67 LEU HD12 H 1 1.040 0.020 . 1 . . . . . 67 Leu HD12 . 27974 1 95 . 1 . 1 67 67 LEU HD13 H 1 1.040 0.020 . 1 . . . . . 67 Leu HD13 . 27974 1 96 . 1 . 1 67 67 LEU HD21 H 1 0.991 0.020 . 1 . . . . . 67 Leu HD21 . 27974 1 97 . 1 . 1 67 67 LEU HD22 H 1 0.991 0.020 . 1 . . . . . 67 Leu HD22 . 27974 1 98 . 1 . 1 67 67 LEU HD23 H 1 0.991 0.020 . 1 . . . . . 67 Leu HD23 . 27974 1 99 . 1 . 1 67 67 LEU CD1 C 13 25.655 0.300 . 1 . . . . . 67 Leu CD1 . 27974 1 100 . 1 . 1 67 67 LEU CD2 C 13 23.836 0.300 . 1 . . . . . 67 Leu CD2 . 27974 1 101 . 1 . 1 70 70 LEU HD11 H 1 1.024 0.020 . 1 . . . . . 70 Leu HD11 . 27974 1 102 . 1 . 1 70 70 LEU HD12 H 1 1.024 0.020 . 1 . . . . . 70 Leu HD12 . 27974 1 103 . 1 . 1 70 70 LEU HD13 H 1 1.024 0.020 . 1 . . . . . 70 Leu HD13 . 27974 1 104 . 1 . 1 70 70 LEU HD21 H 1 0.650 0.020 . 1 . . . . . 70 Leu HD21 . 27974 1 105 . 1 . 1 70 70 LEU HD22 H 1 0.650 0.020 . 1 . . . . . 70 Leu HD22 . 27974 1 106 . 1 . 1 70 70 LEU HD23 H 1 0.650 0.020 . 1 . . . . . 70 Leu HD23 . 27974 1 107 . 1 . 1 70 70 LEU CD1 C 13 28.069 0.300 . 1 . . . . . 70 Leu CD1 . 27974 1 108 . 1 . 1 70 70 LEU CD2 C 13 24.516 0.300 . 1 . . . . . 70 Leu CD2 . 27974 1 109 . 1 . 1 73 73 LEU HD11 H 1 0.967 0.020 . 1 . . . . . 73 Leu HD11 . 27974 1 110 . 1 . 1 73 73 LEU HD12 H 1 0.967 0.020 . 1 . . . . . 73 Leu HD12 . 27974 1 111 . 1 . 1 73 73 LEU HD13 H 1 0.967 0.020 . 1 . . . . . 73 Leu HD13 . 27974 1 112 . 1 . 1 73 73 LEU HD21 H 1 0.949 0.020 . 1 . . . . . 73 Leu HD21 . 27974 1 113 . 1 . 1 73 73 LEU HD22 H 1 0.949 0.020 . 1 . . . . . 73 Leu HD22 . 27974 1 114 . 1 . 1 73 73 LEU HD23 H 1 0.949 0.020 . 1 . . . . . 73 Leu HD23 . 27974 1 115 . 1 . 1 73 73 LEU CD1 C 13 24.658 0.300 . 1 . . . . . 73 Leu CD1 . 27974 1 116 . 1 . 1 73 73 LEU CD2 C 13 24.413 0.300 . 1 . . . . . 73 Leu CD2 . 27974 1 117 . 1 . 1 77 77 LEU HD11 H 1 0.921 0.020 . 1 . . . . . 77 Leu HD11 . 27974 1 118 . 1 . 1 77 77 LEU HD12 H 1 0.921 0.020 . 1 . . . . . 77 Leu HD12 . 27974 1 119 . 1 . 1 77 77 LEU HD13 H 1 0.921 0.020 . 1 . . . . . 77 Leu HD13 . 27974 1 120 . 1 . 1 77 77 LEU HD21 H 1 0.798 0.020 . 1 . . . . . 77 Leu HD21 . 27974 1 121 . 1 . 1 77 77 LEU HD22 H 1 0.798 0.020 . 1 . . . . . 77 Leu HD22 . 27974 1 122 . 1 . 1 77 77 LEU HD23 H 1 0.798 0.020 . 1 . . . . . 77 Leu HD23 . 27974 1 123 . 1 . 1 77 77 LEU CD1 C 13 24.225 0.300 . 1 . . . . . 77 Leu CD1 . 27974 1 124 . 1 . 1 77 77 LEU CD2 C 13 27.249 0.300 . 1 . . . . . 77 Leu CD2 . 27974 1 125 . 1 . 1 80 80 LEU HD11 H 1 0.763 0.020 . 1 . . . . . 80 Leu HD11 . 27974 1 126 . 1 . 1 80 80 LEU HD12 H 1 0.763 0.020 . 1 . . . . . 80 Leu HD12 . 27974 1 127 . 1 . 1 80 80 LEU HD13 H 1 0.763 0.020 . 1 . . . . . 80 Leu HD13 . 27974 1 128 . 1 . 1 80 80 LEU HD21 H 1 0.583 0.020 . 1 . . . . . 80 Leu HD21 . 27974 1 129 . 1 . 1 80 80 LEU HD22 H 1 0.583 0.020 . 1 . . . . . 80 Leu HD22 . 27974 1 130 . 1 . 1 80 80 LEU HD23 H 1 0.583 0.020 . 1 . . . . . 80 Leu HD23 . 27974 1 131 . 1 . 1 80 80 LEU CD1 C 13 25.482 0.300 . 1 . . . . . 80 Leu CD1 . 27974 1 132 . 1 . 1 80 80 LEU CD2 C 13 24.300 0.300 . 1 . . . . . 80 Leu CD2 . 27974 1 133 . 1 . 1 83 83 VAL HG11 H 1 0.970 0.020 . 1 . . . . . 83 Val HG11 . 27974 1 134 . 1 . 1 83 83 VAL HG12 H 1 0.970 0.020 . 1 . . . . . 83 Val HG12 . 27974 1 135 . 1 . 1 83 83 VAL HG13 H 1 0.970 0.020 . 1 . . . . . 83 Val HG13 . 27974 1 136 . 1 . 1 83 83 VAL HG21 H 1 0.929 0.020 . 1 . . . . . 83 Val HG21 . 27974 1 137 . 1 . 1 83 83 VAL HG22 H 1 0.929 0.020 . 1 . . . . . 83 Val HG22 . 27974 1 138 . 1 . 1 83 83 VAL HG23 H 1 0.929 0.020 . 1 . . . . . 83 Val HG23 . 27974 1 139 . 1 . 1 83 83 VAL CG1 C 13 22.279 0.300 . 1 . . . . . 83 Val CG1 . 27974 1 140 . 1 . 1 83 83 VAL CG2 C 13 23.529 0.300 . 1 . . . . . 83 Val CG2 . 27974 1 141 . 1 . 1 84 84 LEU HD11 H 1 1.024 0.020 . 1 . . . . . 84 Leu HD11 . 27974 1 142 . 1 . 1 84 84 LEU HD12 H 1 1.024 0.020 . 1 . . . . . 84 Leu HD12 . 27974 1 143 . 1 . 1 84 84 LEU HD13 H 1 1.024 0.020 . 1 . . . . . 84 Leu HD13 . 27974 1 144 . 1 . 1 84 84 LEU HD21 H 1 0.883 0.020 . 1 . . . . . 84 Leu HD21 . 27974 1 145 . 1 . 1 84 84 LEU HD22 H 1 0.883 0.020 . 1 . . . . . 84 Leu HD22 . 27974 1 146 . 1 . 1 84 84 LEU HD23 H 1 0.883 0.020 . 1 . . . . . 84 Leu HD23 . 27974 1 147 . 1 . 1 84 84 LEU CD1 C 13 24.198 0.300 . 1 . . . . . 84 Leu CD1 . 27974 1 148 . 1 . 1 84 84 LEU CD2 C 13 26.990 0.300 . 1 . . . . . 84 Leu CD2 . 27974 1 149 . 1 . 1 86 86 LEU HD11 H 1 0.873 0.020 . 1 . . . . . 86 Leu HD11 . 27974 1 150 . 1 . 1 86 86 LEU HD12 H 1 0.873 0.020 . 1 . . . . . 86 Leu HD12 . 27974 1 151 . 1 . 1 86 86 LEU HD13 H 1 0.873 0.020 . 1 . . . . . 86 Leu HD13 . 27974 1 152 . 1 . 1 86 86 LEU HD21 H 1 0.898 0.020 . 1 . . . . . 86 Leu HD21 . 27974 1 153 . 1 . 1 86 86 LEU HD22 H 1 0.898 0.020 . 1 . . . . . 86 Leu HD22 . 27974 1 154 . 1 . 1 86 86 LEU HD23 H 1 0.898 0.020 . 1 . . . . . 86 Leu HD23 . 27974 1 155 . 1 . 1 86 86 LEU CD1 C 13 25.084 0.300 . 1 . . . . . 86 Leu CD1 . 27974 1 156 . 1 . 1 86 86 LEU CD2 C 13 24.656 0.300 . 1 . . . . . 86 Leu CD2 . 27974 1 157 . 1 . 1 94 94 LEU HD11 H 1 0.880 0.020 . 1 . . . . . 94 Leu HD11 . 27974 1 158 . 1 . 1 94 94 LEU HD12 H 1 0.880 0.020 . 1 . . . . . 94 Leu HD12 . 27974 1 159 . 1 . 1 94 94 LEU HD13 H 1 0.880 0.020 . 1 . . . . . 94 Leu HD13 . 27974 1 160 . 1 . 1 94 94 LEU HD21 H 1 0.831 0.020 . 1 . . . . . 94 Leu HD21 . 27974 1 161 . 1 . 1 94 94 LEU HD22 H 1 0.831 0.020 . 1 . . . . . 94 Leu HD22 . 27974 1 162 . 1 . 1 94 94 LEU HD23 H 1 0.831 0.020 . 1 . . . . . 94 Leu HD23 . 27974 1 163 . 1 . 1 94 94 LEU CD1 C 13 24.792 0.300 . 1 . . . . . 94 Leu CD1 . 27974 1 164 . 1 . 1 94 94 LEU CD2 C 13 23.875 0.300 . 1 . . . . . 94 Leu CD2 . 27974 1 165 . 1 . 1 101 101 ILE HD11 H 1 0.746 0.020 . 1 . . . . . 101 Ile HD11 . 27974 1 166 . 1 . 1 101 101 ILE HD12 H 1 0.746 0.020 . 1 . . . . . 101 Ile HD12 . 27974 1 167 . 1 . 1 101 101 ILE HD13 H 1 0.746 0.020 . 1 . . . . . 101 Ile HD13 . 27974 1 168 . 1 . 1 101 101 ILE CD1 C 13 15.023 0.300 . 1 . . . . . 101 Ile CD1 . 27974 1 169 . 1 . 1 104 104 ILE HD11 H 1 0.708 0.020 . 1 . . . . . 104 Ile HD11 . 27974 1 170 . 1 . 1 104 104 ILE HD12 H 1 0.708 0.020 . 1 . . . . . 104 Ile HD12 . 27974 1 171 . 1 . 1 104 104 ILE HD13 H 1 0.708 0.020 . 1 . . . . . 104 Ile HD13 . 27974 1 172 . 1 . 1 104 104 ILE CD1 C 13 13.642 0.300 . 1 . . . . . 104 Ile CD1 . 27974 1 173 . 1 . 1 106 106 VAL HG11 H 1 0.945 0.020 . 1 . . . . . 106 Val HG11 . 27974 1 174 . 1 . 1 106 106 VAL HG12 H 1 0.945 0.020 . 1 . . . . . 106 Val HG12 . 27974 1 175 . 1 . 1 106 106 VAL HG13 H 1 0.945 0.020 . 1 . . . . . 106 Val HG13 . 27974 1 176 . 1 . 1 106 106 VAL HG21 H 1 1.098 0.020 . 1 . . . . . 106 Val HG21 . 27974 1 177 . 1 . 1 106 106 VAL HG22 H 1 1.098 0.020 . 1 . . . . . 106 Val HG22 . 27974 1 178 . 1 . 1 106 106 VAL HG23 H 1 1.098 0.020 . 1 . . . . . 106 Val HG23 . 27974 1 179 . 1 . 1 106 106 VAL CG1 C 13 21.066 0.300 . 1 . . . . . 106 Val CG1 . 27974 1 180 . 1 . 1 106 106 VAL CG2 C 13 22.440 0.300 . 1 . . . . . 106 Val CG2 . 27974 1 181 . 1 . 1 108 108 VAL HG11 H 1 0.858 0.020 . 1 . . . . . 108 Val HG11 . 27974 1 182 . 1 . 1 108 108 VAL HG12 H 1 0.858 0.020 . 1 . . . . . 108 Val HG12 . 27974 1 183 . 1 . 1 108 108 VAL HG13 H 1 0.858 0.020 . 1 . . . . . 108 Val HG13 . 27974 1 184 . 1 . 1 108 108 VAL HG21 H 1 0.968 0.020 . 1 . . . . . 108 Val HG21 . 27974 1 185 . 1 . 1 108 108 VAL HG22 H 1 0.968 0.020 . 1 . . . . . 108 Val HG22 . 27974 1 186 . 1 . 1 108 108 VAL HG23 H 1 0.968 0.020 . 1 . . . . . 108 Val HG23 . 27974 1 187 . 1 . 1 108 108 VAL CG1 C 13 22.678 0.300 . 1 . . . . . 108 Val CG1 . 27974 1 188 . 1 . 1 108 108 VAL CG2 C 13 25.029 0.300 . 1 . . . . . 108 Val CG2 . 27974 1 189 . 1 . 1 109 109 VAL HG11 H 1 0.893 0.020 . 1 . . . . . 109 Val HG11 . 27974 1 190 . 1 . 1 109 109 VAL HG12 H 1 0.893 0.020 . 1 . . . . . 109 Val HG12 . 27974 1 191 . 1 . 1 109 109 VAL HG13 H 1 0.893 0.020 . 1 . . . . . 109 Val HG13 . 27974 1 192 . 1 . 1 109 109 VAL HG21 H 1 1.038 0.020 . 1 . . . . . 109 Val HG21 . 27974 1 193 . 1 . 1 109 109 VAL HG22 H 1 1.038 0.020 . 1 . . . . . 109 Val HG22 . 27974 1 194 . 1 . 1 109 109 VAL HG23 H 1 1.038 0.020 . 1 . . . . . 109 Val HG23 . 27974 1 195 . 1 . 1 109 109 VAL CG1 C 13 21.305 0.300 . 1 . . . . . 109 Val CG1 . 27974 1 196 . 1 . 1 109 109 VAL CG2 C 13 23.592 0.300 . 1 . . . . . 109 Val CG2 . 27974 1 197 . 1 . 1 111 111 LEU HD11 H 1 0.767 0.020 . 1 . . . . . 111 Leu HD11 . 27974 1 198 . 1 . 1 111 111 LEU HD12 H 1 0.767 0.020 . 1 . . . . . 111 Leu HD12 . 27974 1 199 . 1 . 1 111 111 LEU HD13 H 1 0.767 0.020 . 1 . . . . . 111 Leu HD13 . 27974 1 200 . 1 . 1 111 111 LEU HD21 H 1 1.155 0.020 . 1 . . . . . 111 Leu HD21 . 27974 1 201 . 1 . 1 111 111 LEU HD22 H 1 1.155 0.020 . 1 . . . . . 111 Leu HD22 . 27974 1 202 . 1 . 1 111 111 LEU HD23 H 1 1.155 0.020 . 1 . . . . . 111 Leu HD23 . 27974 1 203 . 1 . 1 111 111 LEU CD1 C 13 26.544 0.300 . 1 . . . . . 111 Leu CD1 . 27974 1 204 . 1 . 1 111 111 LEU CD2 C 13 24.177 0.300 . 1 . . . . . 111 Leu CD2 . 27974 1 205 . 1 . 1 129 129 VAL HG11 H 1 0.977 0.020 . 1 . . . . . 129 Val HG11 . 27974 1 206 . 1 . 1 129 129 VAL HG12 H 1 0.977 0.020 . 1 . . . . . 129 Val HG12 . 27974 1 207 . 1 . 1 129 129 VAL HG13 H 1 0.977 0.020 . 1 . . . . . 129 Val HG13 . 27974 1 208 . 1 . 1 129 129 VAL HG21 H 1 0.515 0.020 . 1 . . . . . 129 Val HG21 . 27974 1 209 . 1 . 1 129 129 VAL HG22 H 1 0.515 0.020 . 1 . . . . . 129 Val HG22 . 27974 1 210 . 1 . 1 129 129 VAL HG23 H 1 0.515 0.020 . 1 . . . . . 129 Val HG23 . 27974 1 211 . 1 . 1 129 129 VAL CG1 C 13 19.584 0.300 . 1 . . . . . 129 Val CG1 . 27974 1 212 . 1 . 1 129 129 VAL CG2 C 13 21.638 0.300 . 1 . . . . . 129 Val CG2 . 27974 1 213 . 1 . 1 130 130 VAL HG11 H 1 0.888 0.020 . 1 . . . . . 130 Val HG11 . 27974 1 214 . 1 . 1 130 130 VAL HG12 H 1 0.888 0.020 . 1 . . . . . 130 Val HG12 . 27974 1 215 . 1 . 1 130 130 VAL HG13 H 1 0.888 0.020 . 1 . . . . . 130 Val HG13 . 27974 1 216 . 1 . 1 130 130 VAL HG21 H 1 0.907 0.020 . 1 . . . . . 130 Val HG21 . 27974 1 217 . 1 . 1 130 130 VAL HG22 H 1 0.907 0.020 . 1 . . . . . 130 Val HG22 . 27974 1 218 . 1 . 1 130 130 VAL HG23 H 1 0.907 0.020 . 1 . . . . . 130 Val HG23 . 27974 1 219 . 1 . 1 130 130 VAL CG1 C 13 21.234 0.300 . 1 . . . . . 130 Val CG1 . 27974 1 220 . 1 . 1 130 130 VAL CG2 C 13 22.067 0.300 . 1 . . . . . 130 Val CG2 . 27974 1 221 . 1 . 1 133 133 LEU HD11 H 1 0.141 0.020 . 1 . . . . . 133 Leu HD11 . 27974 1 222 . 1 . 1 133 133 LEU HD12 H 1 0.141 0.020 . 1 . . . . . 133 Leu HD12 . 27974 1 223 . 1 . 1 133 133 LEU HD13 H 1 0.141 0.020 . 1 . . . . . 133 Leu HD13 . 27974 1 224 . 1 . 1 133 133 LEU HD21 H 1 0.301 0.020 . 1 . . . . . 133 Leu HD21 . 27974 1 225 . 1 . 1 133 133 LEU HD22 H 1 0.301 0.020 . 1 . . . . . 133 Leu HD22 . 27974 1 226 . 1 . 1 133 133 LEU HD23 H 1 0.301 0.020 . 1 . . . . . 133 Leu HD23 . 27974 1 227 . 1 . 1 133 133 LEU CD1 C 13 23.058 0.300 . 1 . . . . . 133 Leu CD1 . 27974 1 228 . 1 . 1 133 133 LEU CD2 C 13 25.231 0.300 . 1 . . . . . 133 Leu CD2 . 27974 1 229 . 1 . 1 137 137 ILE HD11 H 1 0.769 0.020 . 1 . . . . . 137 Ile HD11 . 27974 1 230 . 1 . 1 137 137 ILE HD12 H 1 0.769 0.020 . 1 . . . . . 137 Ile HD12 . 27974 1 231 . 1 . 1 137 137 ILE HD13 H 1 0.769 0.020 . 1 . . . . . 137 Ile HD13 . 27974 1 232 . 1 . 1 137 137 ILE CD1 C 13 9.629 0.300 . 1 . . . . . 137 Ile CD1 . 27974 1 233 . 1 . 1 143 143 ILE HD11 H 1 0.318 0.020 . 1 . . . . . 143 Ile HD11 . 27974 1 234 . 1 . 1 143 143 ILE HD12 H 1 0.318 0.020 . 1 . . . . . 143 Ile HD12 . 27974 1 235 . 1 . 1 143 143 ILE HD13 H 1 0.318 0.020 . 1 . . . . . 143 Ile HD13 . 27974 1 236 . 1 . 1 143 143 ILE CD1 C 13 11.372 0.300 . 1 . . . . . 143 Ile CD1 . 27974 1 237 . 1 . 1 144 144 ILE HD11 H 1 0.766 0.020 . 1 . . . . . 144 Ile HD11 . 27974 1 238 . 1 . 1 144 144 ILE HD12 H 1 0.766 0.020 . 1 . . . . . 144 Ile HD12 . 27974 1 239 . 1 . 1 144 144 ILE HD13 H 1 0.766 0.020 . 1 . . . . . 144 Ile HD13 . 27974 1 240 . 1 . 1 144 144 ILE CD1 C 13 14.107 0.300 . 1 . . . . . 144 Ile CD1 . 27974 1 stop_ save_