data_28051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 28051 _Entry.Title ; ILVM methyl assignments for Pyrococcus furiosus Rad50 NBD (L828A and D829A mutants) with unlabeled Mre11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-27 _Entry.Accession_date 2019-11-27 _Entry.Last_release_date 2019-11-27 _Entry.Original_release_date 2019-11-27 _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 'Rad50 mutant chemical shifts' _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 Zachary Boswell . K. . . 28051 2 Marella Canny . D. . . 28051 3 Tanner Buschmann . A. . . 28051 4 Julie Sang . . . . 28051 5 Michael Latham . P. . . 28051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 28051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 28051 '1H chemical shifts' 411 28051 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 . . 2020-03-27 2019-11-27 update BMRB 'update entry citation' 28051 1 . . 2020-02-26 2019-11-27 original author 'original release' 28051 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 28049 'Rad50-Mre11 (D829A mutant)' 28051 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 28051 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31889185 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Adjacent mutations in the archaeal Rad50 ABC ATPase D-loop disrupt allosteric regulation of ATP hydrolysis through different mechanisms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2457 _Citation.Page_last 2472 _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 Zachary Boswell . K. . . 28051 1 2 Marella Canny . D. . . 28051 1 3 Tanner Buschmann . A. . . 28051 1 4 Julie Sang . . . . 28051 1 5 Michael Latham . P. . . 28051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 28051 _Assembly.ID 1 _Assembly.Name Rad50-Mre11 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'Rad50NBD, subunit A' 1 $Pf_Rad50_NBD_A A . yes native no no . . . 28051 1 2 'Rad50NBD, subunit B' 2 $Pf_Rad50_NBD_B B . yes native no no . . . 28051 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pf_Rad50_NBD_A _Entity.Sf_category entity _Entity.Sf_framecode Pf_Rad50_NBD_A _Entity.Entry_ID 28051 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pf_Rad50_NBD_A _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 ; AMGSMKLERVTVKNFRSHSD TVVEFKEGINLIIGQNGSGK SSLLDAILVGLYWPLRIKDI KKDEFTKVGARDTYIDLIFE KDGTKYRITRRFLKGYSSGE IHAMKRLVGNEWKHVTEPSS KAISAFMEKLIPYNIFLNAI YIRQGQIDAILESDEAREKV VREVLNLDKFETAYKKLSEL KKTINNRIKEYRDILARTE ; _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 199 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'Rad50 NBD' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA DSB repair; ABC ATPase' 28051 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 -3 ALA . 28051 1 2 -2 MET . 28051 1 3 -1 GLY . 28051 1 4 0 SER . 28051 1 5 1 MET . 28051 1 6 2 LYS . 28051 1 7 3 LEU . 28051 1 8 4 GLU . 28051 1 9 5 ARG . 28051 1 10 6 VAL . 28051 1 11 7 THR . 28051 1 12 8 VAL . 28051 1 13 9 LYS . 28051 1 14 10 ASN . 28051 1 15 11 PHE . 28051 1 16 12 ARG . 28051 1 17 13 SER . 28051 1 18 14 HIS . 28051 1 19 15 SER . 28051 1 20 16 ASP . 28051 1 21 17 THR . 28051 1 22 18 VAL . 28051 1 23 19 VAL . 28051 1 24 20 GLU . 28051 1 25 21 PHE . 28051 1 26 22 LYS . 28051 1 27 23 GLU . 28051 1 28 24 GLY . 28051 1 29 25 ILE . 28051 1 30 26 ASN . 28051 1 31 27 LEU . 28051 1 32 28 ILE . 28051 1 33 29 ILE . 28051 1 34 30 GLY . 28051 1 35 31 GLN . 28051 1 36 32 ASN . 28051 1 37 33 GLY . 28051 1 38 34 SER . 28051 1 39 35 GLY . 28051 1 40 36 LYS . 28051 1 41 37 SER . 28051 1 42 38 SER . 28051 1 43 39 LEU . 28051 1 44 40 LEU . 28051 1 45 41 ASP . 28051 1 46 42 ALA . 28051 1 47 43 ILE . 28051 1 48 44 LEU . 28051 1 49 45 VAL . 28051 1 50 46 GLY . 28051 1 51 47 LEU . 28051 1 52 48 TYR . 28051 1 53 49 TRP . 28051 1 54 50 PRO . 28051 1 55 51 LEU . 28051 1 56 52 ARG . 28051 1 57 53 ILE . 28051 1 58 54 LYS . 28051 1 59 55 ASP . 28051 1 60 56 ILE . 28051 1 61 57 LYS . 28051 1 62 58 LYS . 28051 1 63 59 ASP . 28051 1 64 60 GLU . 28051 1 65 61 PHE . 28051 1 66 62 THR . 28051 1 67 63 LYS . 28051 1 68 64 VAL . 28051 1 69 65 GLY . 28051 1 70 66 ALA . 28051 1 71 67 ARG . 28051 1 72 68 ASP . 28051 1 73 69 THR . 28051 1 74 70 TYR . 28051 1 75 71 ILE . 28051 1 76 72 ASP . 28051 1 77 73 LEU . 28051 1 78 74 ILE . 28051 1 79 75 PHE . 28051 1 80 76 GLU . 28051 1 81 77 LYS . 28051 1 82 78 ASP . 28051 1 83 79 GLY . 28051 1 84 80 THR . 28051 1 85 81 LYS . 28051 1 86 82 TYR . 28051 1 87 83 ARG . 28051 1 88 84 ILE . 28051 1 89 85 THR . 28051 1 90 86 ARG . 28051 1 91 87 ARG . 28051 1 92 88 PHE . 28051 1 93 89 LEU . 28051 1 94 90 LYS . 28051 1 95 91 GLY . 28051 1 96 92 TYR . 28051 1 97 93 SER . 28051 1 98 94 SER . 28051 1 99 95 GLY . 28051 1 100 96 GLU . 28051 1 101 97 ILE . 28051 1 102 98 HIS . 28051 1 103 99 ALA . 28051 1 104 100 MET . 28051 1 105 101 LYS . 28051 1 106 102 ARG . 28051 1 107 103 LEU . 28051 1 108 104 VAL . 28051 1 109 105 GLY . 28051 1 110 106 ASN . 28051 1 111 107 GLU . 28051 1 112 108 TRP . 28051 1 113 109 LYS . 28051 1 114 110 HIS . 28051 1 115 111 VAL . 28051 1 116 112 THR . 28051 1 117 113 GLU . 28051 1 118 114 PRO . 28051 1 119 115 SER . 28051 1 120 116 SER . 28051 1 121 117 LYS . 28051 1 122 118 ALA . 28051 1 123 119 ILE . 28051 1 124 120 SER . 28051 1 125 121 ALA . 28051 1 126 122 PHE . 28051 1 127 123 MET . 28051 1 128 124 GLU . 28051 1 129 125 LYS . 28051 1 130 126 LEU . 28051 1 131 127 ILE . 28051 1 132 128 PRO . 28051 1 133 129 TYR . 28051 1 134 130 ASN . 28051 1 135 131 ILE . 28051 1 136 132 PHE . 28051 1 137 133 LEU . 28051 1 138 134 ASN . 28051 1 139 135 ALA . 28051 1 140 136 ILE . 28051 1 141 137 TYR . 28051 1 142 138 ILE . 28051 1 143 139 ARG . 28051 1 144 140 GLN . 28051 1 145 141 GLY . 28051 1 146 142 GLN . 28051 1 147 143 ILE . 28051 1 148 144 ASP . 28051 1 149 145 ALA . 28051 1 150 146 ILE . 28051 1 151 147 LEU . 28051 1 152 148 GLU . 28051 1 153 149 SER . 28051 1 154 150 ASP . 28051 1 155 151 GLU . 28051 1 156 152 ALA . 28051 1 157 153 ARG . 28051 1 158 154 GLU . 28051 1 159 155 LYS . 28051 1 160 156 VAL . 28051 1 161 157 VAL . 28051 1 162 158 ARG . 28051 1 163 159 GLU . 28051 1 164 160 VAL . 28051 1 165 161 LEU . 28051 1 166 162 ASN . 28051 1 167 163 LEU . 28051 1 168 164 ASP . 28051 1 169 165 LYS . 28051 1 170 166 PHE . 28051 1 171 167 GLU . 28051 1 172 168 THR . 28051 1 173 169 ALA . 28051 1 174 170 TYR . 28051 1 175 171 LYS . 28051 1 176 172 LYS . 28051 1 177 173 LEU . 28051 1 178 174 SER . 28051 1 179 175 GLU . 28051 1 180 176 LEU . 28051 1 181 177 LYS . 28051 1 182 178 LYS . 28051 1 183 179 THR . 28051 1 184 180 ILE . 28051 1 185 181 ASN . 28051 1 186 182 ASN . 28051 1 187 183 ARG . 28051 1 188 184 ILE . 28051 1 189 185 LYS . 28051 1 190 186 GLU . 28051 1 191 187 TYR . 28051 1 192 188 ARG . 28051 1 193 189 ASP . 28051 1 194 190 ILE . 28051 1 195 191 LEU . 28051 1 196 192 ALA . 28051 1 197 193 ARG . 28051 1 198 194 THR . 28051 1 199 195 GLU . 28051 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 28051 1 . MET 2 2 28051 1 . GLY 3 3 28051 1 . SER 4 4 28051 1 . MET 5 5 28051 1 . LYS 6 6 28051 1 . LEU 7 7 28051 1 . GLU 8 8 28051 1 . ARG 9 9 28051 1 . VAL 10 10 28051 1 . THR 11 11 28051 1 . VAL 12 12 28051 1 . LYS 13 13 28051 1 . ASN 14 14 28051 1 . PHE 15 15 28051 1 . ARG 16 16 28051 1 . SER 17 17 28051 1 . HIS 18 18 28051 1 . SER 19 19 28051 1 . ASP 20 20 28051 1 . THR 21 21 28051 1 . VAL 22 22 28051 1 . VAL 23 23 28051 1 . GLU 24 24 28051 1 . PHE 25 25 28051 1 . LYS 26 26 28051 1 . GLU 27 27 28051 1 . GLY 28 28 28051 1 . ILE 29 29 28051 1 . ASN 30 30 28051 1 . LEU 31 31 28051 1 . ILE 32 32 28051 1 . ILE 33 33 28051 1 . GLY 34 34 28051 1 . GLN 35 35 28051 1 . ASN 36 36 28051 1 . GLY 37 37 28051 1 . SER 38 38 28051 1 . GLY 39 39 28051 1 . LYS 40 40 28051 1 . SER 41 41 28051 1 . SER 42 42 28051 1 . LEU 43 43 28051 1 . LEU 44 44 28051 1 . ASP 45 45 28051 1 . ALA 46 46 28051 1 . ILE 47 47 28051 1 . LEU 48 48 28051 1 . VAL 49 49 28051 1 . GLY 50 50 28051 1 . LEU 51 51 28051 1 . TYR 52 52 28051 1 . TRP 53 53 28051 1 . PRO 54 54 28051 1 . LEU 55 55 28051 1 . ARG 56 56 28051 1 . ILE 57 57 28051 1 . LYS 58 58 28051 1 . ASP 59 59 28051 1 . ILE 60 60 28051 1 . LYS 61 61 28051 1 . LYS 62 62 28051 1 . ASP 63 63 28051 1 . GLU 64 64 28051 1 . PHE 65 65 28051 1 . THR 66 66 28051 1 . LYS 67 67 28051 1 . VAL 68 68 28051 1 . GLY 69 69 28051 1 . ALA 70 70 28051 1 . ARG 71 71 28051 1 . ASP 72 72 28051 1 . THR 73 73 28051 1 . TYR 74 74 28051 1 . ILE 75 75 28051 1 . ASP 76 76 28051 1 . LEU 77 77 28051 1 . ILE 78 78 28051 1 . PHE 79 79 28051 1 . GLU 80 80 28051 1 . LYS 81 81 28051 1 . ASP 82 82 28051 1 . GLY 83 83 28051 1 . THR 84 84 28051 1 . LYS 85 85 28051 1 . TYR 86 86 28051 1 . ARG 87 87 28051 1 . ILE 88 88 28051 1 . THR 89 89 28051 1 . ARG 90 90 28051 1 . ARG 91 91 28051 1 . PHE 92 92 28051 1 . LEU 93 93 28051 1 . LYS 94 94 28051 1 . GLY 95 95 28051 1 . TYR 96 96 28051 1 . SER 97 97 28051 1 . SER 98 98 28051 1 . GLY 99 99 28051 1 . GLU 100 100 28051 1 . ILE 101 101 28051 1 . HIS 102 102 28051 1 . ALA 103 103 28051 1 . MET 104 104 28051 1 . LYS 105 105 28051 1 . ARG 106 106 28051 1 . LEU 107 107 28051 1 . VAL 108 108 28051 1 . GLY 109 109 28051 1 . ASN 110 110 28051 1 . GLU 111 111 28051 1 . TRP 112 112 28051 1 . LYS 113 113 28051 1 . HIS 114 114 28051 1 . VAL 115 115 28051 1 . THR 116 116 28051 1 . GLU 117 117 28051 1 . PRO 118 118 28051 1 . SER 119 119 28051 1 . SER 120 120 28051 1 . LYS 121 121 28051 1 . ALA 122 122 28051 1 . ILE 123 123 28051 1 . SER 124 124 28051 1 . ALA 125 125 28051 1 . PHE 126 126 28051 1 . MET 127 127 28051 1 . GLU 128 128 28051 1 . LYS 129 129 28051 1 . LEU 130 130 28051 1 . ILE 131 131 28051 1 . PRO 132 132 28051 1 . TYR 133 133 28051 1 . ASN 134 134 28051 1 . ILE 135 135 28051 1 . PHE 136 136 28051 1 . LEU 137 137 28051 1 . ASN 138 138 28051 1 . ALA 139 139 28051 1 . ILE 140 140 28051 1 . TYR 141 141 28051 1 . ILE 142 142 28051 1 . ARG 143 143 28051 1 . GLN 144 144 28051 1 . GLY 145 145 28051 1 . GLN 146 146 28051 1 . ILE 147 147 28051 1 . ASP 148 148 28051 1 . ALA 149 149 28051 1 . ILE 150 150 28051 1 . LEU 151 151 28051 1 . GLU 152 152 28051 1 . SER 153 153 28051 1 . ASP 154 154 28051 1 . GLU 155 155 28051 1 . ALA 156 156 28051 1 . ARG 157 157 28051 1 . GLU 158 158 28051 1 . LYS 159 159 28051 1 . VAL 160 160 28051 1 . VAL 161 161 28051 1 . ARG 162 162 28051 1 . GLU 163 163 28051 1 . VAL 164 164 28051 1 . LEU 165 165 28051 1 . ASN 166 166 28051 1 . LEU 167 167 28051 1 . ASP 168 168 28051 1 . LYS 169 169 28051 1 . PHE 170 170 28051 1 . GLU 171 171 28051 1 . THR 172 172 28051 1 . ALA 173 173 28051 1 . TYR 174 174 28051 1 . LYS 175 175 28051 1 . LYS 176 176 28051 1 . LEU 177 177 28051 1 . SER 178 178 28051 1 . GLU 179 179 28051 1 . LEU 180 180 28051 1 . LYS 181 181 28051 1 . LYS 182 182 28051 1 . THR 183 183 28051 1 . ILE 184 184 28051 1 . ASN 185 185 28051 1 . ASN 186 186 28051 1 . ARG 187 187 28051 1 . ILE 188 188 28051 1 . LYS 189 189 28051 1 . GLU 190 190 28051 1 . TYR 191 191 28051 1 . ARG 192 192 28051 1 . ASP 193 193 28051 1 . ILE 194 194 28051 1 . LEU 195 195 28051 1 . ALA 196 196 28051 1 . ARG 197 197 28051 1 . THR 198 198 28051 1 . GLU 199 199 28051 1 stop_ save_ save_Pf_Rad50_NBD_B _Entity.Sf_category entity _Entity.Sf_framecode Pf_Rad50_NBD_B _Entity.Entry_ID 28051 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Pf_Rad50_NBD_B _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 ; RERVKKEIKDLEKAKDFTEE LIEKVKKYKALAREAALSKI GELASEIFAEFTEGKYSEVV VRAEENKVRLFVVWEGKERP LTFLSGGERIALGLAFRLAM SLYLAGEISLLILDEPTPYA DEERRRKLITIMERYLKKIP QVILVSHDEELKDAADHVIR ISLENGSSKVEVVS ; _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 174 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment 'Rad50 NBD' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'DNA DSB repair; ABC ATPase' 28051 2 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 1 709 ARG . 28051 2 2 710 GLU . 28051 2 3 711 ARG . 28051 2 4 712 VAL . 28051 2 5 713 LYS . 28051 2 6 714 LYS . 28051 2 7 715 GLU . 28051 2 8 716 ILE . 28051 2 9 717 LYS . 28051 2 10 718 ASP . 28051 2 11 719 LEU . 28051 2 12 720 GLU . 28051 2 13 721 LYS . 28051 2 14 722 ALA . 28051 2 15 723 LYS . 28051 2 16 724 ASP . 28051 2 17 725 PHE . 28051 2 18 726 THR . 28051 2 19 727 GLU . 28051 2 20 728 GLU . 28051 2 21 729 LEU . 28051 2 22 730 ILE . 28051 2 23 731 GLU . 28051 2 24 732 LYS . 28051 2 25 733 VAL . 28051 2 26 734 LYS . 28051 2 27 735 LYS . 28051 2 28 736 TYR . 28051 2 29 737 LYS . 28051 2 30 738 ALA . 28051 2 31 739 LEU . 28051 2 32 740 ALA . 28051 2 33 741 ARG . 28051 2 34 742 GLU . 28051 2 35 743 ALA . 28051 2 36 744 ALA . 28051 2 37 745 LEU . 28051 2 38 746 SER . 28051 2 39 747 LYS . 28051 2 40 748 ILE . 28051 2 41 749 GLY . 28051 2 42 750 GLU . 28051 2 43 751 LEU . 28051 2 44 752 ALA . 28051 2 45 753 SER . 28051 2 46 754 GLU . 28051 2 47 755 ILE . 28051 2 48 756 PHE . 28051 2 49 757 ALA . 28051 2 50 758 GLU . 28051 2 51 759 PHE . 28051 2 52 760 THR . 28051 2 53 761 GLU . 28051 2 54 762 GLY . 28051 2 55 763 LYS . 28051 2 56 764 TYR . 28051 2 57 765 SER . 28051 2 58 766 GLU . 28051 2 59 767 VAL . 28051 2 60 768 VAL . 28051 2 61 769 VAL . 28051 2 62 770 ARG . 28051 2 63 771 ALA . 28051 2 64 772 GLU . 28051 2 65 773 GLU . 28051 2 66 774 ASN . 28051 2 67 775 LYS . 28051 2 68 776 VAL . 28051 2 69 777 ARG . 28051 2 70 778 LEU . 28051 2 71 779 PHE . 28051 2 72 780 VAL . 28051 2 73 781 VAL . 28051 2 74 782 TRP . 28051 2 75 783 GLU . 28051 2 76 784 GLY . 28051 2 77 785 LYS . 28051 2 78 786 GLU . 28051 2 79 787 ARG . 28051 2 80 788 PRO . 28051 2 81 789 LEU . 28051 2 82 790 THR . 28051 2 83 791 PHE . 28051 2 84 792 LEU . 28051 2 85 793 SER . 28051 2 86 794 GLY . 28051 2 87 795 GLY . 28051 2 88 796 GLU . 28051 2 89 797 ARG . 28051 2 90 798 ILE . 28051 2 91 799 ALA . 28051 2 92 800 LEU . 28051 2 93 801 GLY . 28051 2 94 802 LEU . 28051 2 95 803 ALA . 28051 2 96 804 PHE . 28051 2 97 805 ARG . 28051 2 98 806 LEU . 28051 2 99 807 ALA . 28051 2 100 808 MET . 28051 2 101 809 SER . 28051 2 102 810 LEU . 28051 2 103 811 TYR . 28051 2 104 812 LEU . 28051 2 105 813 ALA . 28051 2 106 814 GLY . 28051 2 107 815 GLU . 28051 2 108 816 ILE . 28051 2 109 817 SER . 28051 2 110 818 LEU . 28051 2 111 819 LEU . 28051 2 112 820 ILE . 28051 2 113 821 LEU . 28051 2 114 822 ASP . 28051 2 115 823 GLU . 28051 2 116 824 PRO . 28051 2 117 825 THR . 28051 2 118 826 PRO . 28051 2 119 827 TYR . 28051 2 120 828 ALA . 28051 2 121 829 ASP . 28051 2 122 830 GLU . 28051 2 123 831 GLU . 28051 2 124 832 ARG . 28051 2 125 833 ARG . 28051 2 126 834 ARG . 28051 2 127 835 LYS . 28051 2 128 836 LEU . 28051 2 129 837 ILE . 28051 2 130 838 THR . 28051 2 131 839 ILE . 28051 2 132 840 MET . 28051 2 133 841 GLU . 28051 2 134 842 ARG . 28051 2 135 843 TYR . 28051 2 136 844 LEU . 28051 2 137 845 LYS . 28051 2 138 846 LYS . 28051 2 139 847 ILE . 28051 2 140 848 PRO . 28051 2 141 849 GLN . 28051 2 142 850 VAL . 28051 2 143 851 ILE . 28051 2 144 852 LEU . 28051 2 145 853 VAL . 28051 2 146 854 SER . 28051 2 147 855 HIS . 28051 2 148 856 ASP . 28051 2 149 857 GLU . 28051 2 150 858 GLU . 28051 2 151 859 LEU . 28051 2 152 860 LYS . 28051 2 153 861 ASP . 28051 2 154 862 ALA . 28051 2 155 863 ALA . 28051 2 156 864 ASP . 28051 2 157 865 HIS . 28051 2 158 866 VAL . 28051 2 159 867 ILE . 28051 2 160 868 ARG . 28051 2 161 869 ILE . 28051 2 162 870 SER . 28051 2 163 871 LEU . 28051 2 164 872 GLU . 28051 2 165 873 ASN . 28051 2 166 874 GLY . 28051 2 167 875 SER . 28051 2 168 876 SER . 28051 2 169 877 LYS . 28051 2 170 878 VAL . 28051 2 171 879 GLU . 28051 2 172 880 VAL . 28051 2 173 881 VAL . 28051 2 174 882 SER . 28051 2 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 . ARG 1 1 28051 2 . GLU 2 2 28051 2 . ARG 3 3 28051 2 . VAL 4 4 28051 2 . LYS 5 5 28051 2 . LYS 6 6 28051 2 . GLU 7 7 28051 2 . ILE 8 8 28051 2 . LYS 9 9 28051 2 . ASP 10 10 28051 2 . LEU 11 11 28051 2 . GLU 12 12 28051 2 . LYS 13 13 28051 2 . ALA 14 14 28051 2 . LYS 15 15 28051 2 . ASP 16 16 28051 2 . PHE 17 17 28051 2 . THR 18 18 28051 2 . GLU 19 19 28051 2 . GLU 20 20 28051 2 . LEU 21 21 28051 2 . ILE 22 22 28051 2 . GLU 23 23 28051 2 . LYS 24 24 28051 2 . VAL 25 25 28051 2 . LYS 26 26 28051 2 . LYS 27 27 28051 2 . TYR 28 28 28051 2 . LYS 29 29 28051 2 . ALA 30 30 28051 2 . LEU 31 31 28051 2 . ALA 32 32 28051 2 . ARG 33 33 28051 2 . GLU 34 34 28051 2 . ALA 35 35 28051 2 . ALA 36 36 28051 2 . LEU 37 37 28051 2 . SER 38 38 28051 2 . LYS 39 39 28051 2 . ILE 40 40 28051 2 . GLY 41 41 28051 2 . GLU 42 42 28051 2 . LEU 43 43 28051 2 . ALA 44 44 28051 2 . SER 45 45 28051 2 . GLU 46 46 28051 2 . ILE 47 47 28051 2 . PHE 48 48 28051 2 . ALA 49 49 28051 2 . GLU 50 50 28051 2 . PHE 51 51 28051 2 . THR 52 52 28051 2 . GLU 53 53 28051 2 . GLY 54 54 28051 2 . LYS 55 55 28051 2 . TYR 56 56 28051 2 . SER 57 57 28051 2 . GLU 58 58 28051 2 . VAL 59 59 28051 2 . VAL 60 60 28051 2 . VAL 61 61 28051 2 . ARG 62 62 28051 2 . ALA 63 63 28051 2 . GLU 64 64 28051 2 . GLU 65 65 28051 2 . ASN 66 66 28051 2 . LYS 67 67 28051 2 . VAL 68 68 28051 2 . ARG 69 69 28051 2 . LEU 70 70 28051 2 . PHE 71 71 28051 2 . VAL 72 72 28051 2 . VAL 73 73 28051 2 . TRP 74 74 28051 2 . GLU 75 75 28051 2 . GLY 76 76 28051 2 . LYS 77 77 28051 2 . GLU 78 78 28051 2 . ARG 79 79 28051 2 . PRO 80 80 28051 2 . LEU 81 81 28051 2 . THR 82 82 28051 2 . PHE 83 83 28051 2 . LEU 84 84 28051 2 . SER 85 85 28051 2 . GLY 86 86 28051 2 . GLY 87 87 28051 2 . GLU 88 88 28051 2 . ARG 89 89 28051 2 . ILE 90 90 28051 2 . ALA 91 91 28051 2 . LEU 92 92 28051 2 . GLY 93 93 28051 2 . LEU 94 94 28051 2 . ALA 95 95 28051 2 . PHE 96 96 28051 2 . ARG 97 97 28051 2 . LEU 98 98 28051 2 . ALA 99 99 28051 2 . MET 100 100 28051 2 . SER 101 101 28051 2 . LEU 102 102 28051 2 . TYR 103 103 28051 2 . LEU 104 104 28051 2 . ALA 105 105 28051 2 . GLY 106 106 28051 2 . GLU 107 107 28051 2 . ILE 108 108 28051 2 . SER 109 109 28051 2 . LEU 110 110 28051 2 . LEU 111 111 28051 2 . ILE 112 112 28051 2 . LEU 113 113 28051 2 . ASP 114 114 28051 2 . GLU 115 115 28051 2 . PRO 116 116 28051 2 . THR 117 117 28051 2 . PRO 118 118 28051 2 . TYR 119 119 28051 2 . ALA 120 120 28051 2 . ASP 121 121 28051 2 . GLU 122 122 28051 2 . GLU 123 123 28051 2 . ARG 124 124 28051 2 . ARG 125 125 28051 2 . ARG 126 126 28051 2 . LYS 127 127 28051 2 . LEU 128 128 28051 2 . ILE 129 129 28051 2 . THR 130 130 28051 2 . ILE 131 131 28051 2 . MET 132 132 28051 2 . GLU 133 133 28051 2 . ARG 134 134 28051 2 . TYR 135 135 28051 2 . LEU 136 136 28051 2 . LYS 137 137 28051 2 . LYS 138 138 28051 2 . ILE 139 139 28051 2 . PRO 140 140 28051 2 . GLN 141 141 28051 2 . VAL 142 142 28051 2 . ILE 143 143 28051 2 . LEU 144 144 28051 2 . VAL 145 145 28051 2 . SER 146 146 28051 2 . HIS 147 147 28051 2 . ASP 148 148 28051 2 . GLU 149 149 28051 2 . GLU 150 150 28051 2 . LEU 151 151 28051 2 . LYS 152 152 28051 2 . ASP 153 153 28051 2 . ALA 154 154 28051 2 . ALA 155 155 28051 2 . ASP 156 156 28051 2 . HIS 157 157 28051 2 . VAL 158 158 28051 2 . ILE 159 159 28051 2 . ARG 160 160 28051 2 . ILE 161 161 28051 2 . SER 162 162 28051 2 . LEU 163 163 28051 2 . GLU 164 164 28051 2 . ASN 165 165 28051 2 . GLY 166 166 28051 2 . SER 167 167 28051 2 . SER 168 168 28051 2 . LYS 169 169 28051 2 . VAL 170 170 28051 2 . GLU 171 171 28051 2 . VAL 172 172 28051 2 . VAL 173 173 28051 2 . SER 174 174 28051 2 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 28051 _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 $Pf_Rad50_NBD_A . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 28051 1 2 2 $Pf_Rad50_NBD_B . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 28051 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 28051 _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 $Pf_Rad50_NBD_A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRSET . . . 28051 1 2 2 $Pf_Rad50_NBD_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pRSET . . . 28051 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 28051 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'Rad50NBD, subunit A' '[U-2H; 13CH3 ILVM]' . . 1 $Pf_Rad50_NBD_A . . 0.5 0.4 0.6 mM . . . . 28051 1 2 'Rad50NBD, subunit B' '[U-2H; 13CH3 ILVM]' . . 2 $Pf_Rad50_NBD_B . . 0.5 0.4 0.6 mM . . . . 28051 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 28051 _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' 200 . mM 28051 1 pH 7 . pH 28051 1 pressure 1 . atm 28051 1 temperature 273 . K 28051 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 28051 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 28051 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 28051 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 28051 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 28051 _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 Agilent DD2 . 600 . . . 28051 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 28051 _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-13C HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 28051 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 28051 _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 'Pf Rad50 NBD' 'methyl carbon' . . . . ppm 17.877 internal indirect 1 . . . . . 28051 1 H 1 'Pf Rad50 NBD' 'methyl protons' . . . . ppm 2.181 internal indirect 1 . . . . . 28051 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 28051 _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 1.4E-3 _Assigned_chem_shift_list.Chem_shift_13C_err 17.3E-3 _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-13C HMQC' . . . 28051 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 MET HE1 H 1 2.181 0.000 . 1 . . . . . -2 MET HE1 . 28051 1 2 . 1 . 1 2 2 MET HE2 H 1 2.181 0.000 . 1 . . . . . -2 MET HE2 . 28051 1 3 . 1 . 1 2 2 MET HE3 H 1 2.181 0.000 . 1 . . . . . -2 MET HE3 . 28051 1 4 . 1 . 1 2 2 MET CE C 13 17.877 0.000 . 1 . . . . . -2 MET CE . 28051 1 5 . 1 . 1 5 5 MET HE1 H 1 1.553 0.000 . 1 . . . . . 1 MET HE1 . 28051 1 6 . 1 . 1 5 5 MET HE2 H 1 1.553 0.000 . 1 . . . . . 1 MET HE2 . 28051 1 7 . 1 . 1 5 5 MET HE3 H 1 1.553 0.000 . 1 . . . . . 1 MET HE3 . 28051 1 8 . 1 . 1 5 5 MET CE C 13 17.974 0.000 . 1 . . . . . 1 MET CE . 28051 1 9 . 1 . 1 7 7 LEU HD11 H 1 0.590 0.000 . 1 . . . . . 3 LEU HD11 . 28051 1 10 . 1 . 1 7 7 LEU HD12 H 1 0.590 0.000 . 1 . . . . . 3 LEU HD12 . 28051 1 11 . 1 . 1 7 7 LEU HD13 H 1 0.590 0.000 . 1 . . . . . 3 LEU HD13 . 28051 1 12 . 1 . 1 7 7 LEU HD21 H 1 0.682 0.000 . 1 . . . . . 3 LEU HD21 . 28051 1 13 . 1 . 1 7 7 LEU HD22 H 1 0.682 0.000 . 1 . . . . . 3 LEU HD22 . 28051 1 14 . 1 . 1 7 7 LEU HD23 H 1 0.682 0.000 . 1 . . . . . 3 LEU HD23 . 28051 1 15 . 1 . 1 7 7 LEU CD1 C 13 25.109 0.000 . 1 . . . . . 3 LEU CD1 . 28051 1 16 . 1 . 1 7 7 LEU CD2 C 13 23.128 0.000 . 1 . . . . . 3 LEU CD2 . 28051 1 17 . 1 . 1 10 10 VAL HG11 H 1 0.884 0.000 . 1 . . . . . 6 VAL HG11 . 28051 1 18 . 1 . 1 10 10 VAL HG12 H 1 0.884 0.000 . 1 . . . . . 6 VAL HG12 . 28051 1 19 . 1 . 1 10 10 VAL HG13 H 1 0.884 0.000 . 1 . . . . . 6 VAL HG13 . 28051 1 20 . 1 . 1 10 10 VAL HG21 H 1 0.945 0.000 . 1 . . . . . 6 VAL HG21 . 28051 1 21 . 1 . 1 10 10 VAL HG22 H 1 0.945 0.000 . 1 . . . . . 6 VAL HG22 . 28051 1 22 . 1 . 1 10 10 VAL HG23 H 1 0.945 0.000 . 1 . . . . . 6 VAL HG23 . 28051 1 23 . 1 . 1 10 10 VAL CG1 C 13 19.947 0.000 . 1 . . . . . 6 VAL CG1 . 28051 1 24 . 1 . 1 10 10 VAL CG2 C 13 21.086 0.000 . 1 . . . . . 6 VAL CG2 . 28051 1 25 . 1 . 1 12 12 VAL HG11 H 1 0.890 0.000 . 1 . . . . . 8 VAL HG11 . 28051 1 26 . 1 . 1 12 12 VAL HG12 H 1 0.890 0.000 . 1 . . . . . 8 VAL HG12 . 28051 1 27 . 1 . 1 12 12 VAL HG13 H 1 0.890 0.000 . 1 . . . . . 8 VAL HG13 . 28051 1 28 . 1 . 1 12 12 VAL HG21 H 1 0.717 0.000 . 1 . . . . . 8 VAL HG21 . 28051 1 29 . 1 . 1 12 12 VAL HG22 H 1 0.717 0.000 . 1 . . . . . 8 VAL HG22 . 28051 1 30 . 1 . 1 12 12 VAL HG23 H 1 0.717 0.000 . 1 . . . . . 8 VAL HG23 . 28051 1 31 . 1 . 1 12 12 VAL CG1 C 13 22.774 0.000 . 1 . . . . . 8 VAL CG1 . 28051 1 32 . 1 . 1 12 12 VAL CG2 C 13 21.644 0.000 . 1 . . . . . 8 VAL CG2 . 28051 1 33 . 1 . 1 23 23 VAL HG11 H 1 0.273 0.000 . 1 . . . . . 19 VAL HG11 . 28051 1 34 . 1 . 1 23 23 VAL HG12 H 1 0.273 0.000 . 1 . . . . . 19 VAL HG12 . 28051 1 35 . 1 . 1 23 23 VAL HG13 H 1 0.273 0.000 . 1 . . . . . 19 VAL HG13 . 28051 1 36 . 1 . 1 23 23 VAL HG21 H 1 0.685 0.000 . 1 . . . . . 19 VAL HG21 . 28051 1 37 . 1 . 1 23 23 VAL HG22 H 1 0.685 0.000 . 1 . . . . . 19 VAL HG22 . 28051 1 38 . 1 . 1 23 23 VAL HG23 H 1 0.685 0.000 . 1 . . . . . 19 VAL HG23 . 28051 1 39 . 1 . 1 23 23 VAL CG1 C 13 22.011 0.000 . 1 . . . . . 19 VAL CG1 . 28051 1 40 . 1 . 1 23 23 VAL CG2 C 13 21.900 0.000 . 1 . . . . . 19 VAL CG2 . 28051 1 41 . 1 . 1 29 29 ILE HD11 H 1 0.937 0.000 . 1 . . . . . 25 ILE HD11 . 28051 1 42 . 1 . 1 29 29 ILE HD12 H 1 0.937 0.000 . 1 . . . . . 25 ILE HD12 . 28051 1 43 . 1 . 1 29 29 ILE HD13 H 1 0.937 0.000 . 1 . . . . . 25 ILE HD13 . 28051 1 44 . 1 . 1 29 29 ILE CD1 C 13 14.300 0.000 . 1 . . . . . 25 ILE CD1 . 28051 1 45 . 1 . 1 31 31 LEU HD11 H 1 0.833 0.000 . 1 . . . . . 27 LEU HD11 . 28051 1 46 . 1 . 1 31 31 LEU HD12 H 1 0.833 0.000 . 1 . . . . . 27 LEU HD12 . 28051 1 47 . 1 . 1 31 31 LEU HD13 H 1 0.833 0.000 . 1 . . . . . 27 LEU HD13 . 28051 1 48 . 1 . 1 31 31 LEU HD21 H 1 0.743 0.000 . 1 . . . . . 27 LEU HD21 . 28051 1 49 . 1 . 1 31 31 LEU HD22 H 1 0.743 0.000 . 1 . . . . . 27 LEU HD22 . 28051 1 50 . 1 . 1 31 31 LEU HD23 H 1 0.743 0.000 . 1 . . . . . 27 LEU HD23 . 28051 1 51 . 1 . 1 31 31 LEU CD1 C 13 24.000 0.000 . 1 . . . . . 27 LEU CD1 . 28051 1 52 . 1 . 1 31 31 LEU CD2 C 13 27.230 0.000 . 1 . . . . . 27 LEU CD2 . 28051 1 53 . 1 . 1 32 32 ILE HD11 H 1 0.901 0.000 . 1 . . . . . 28 ILE HD11 . 28051 1 54 . 1 . 1 32 32 ILE HD12 H 1 0.901 0.000 . 1 . . . . . 28 ILE HD12 . 28051 1 55 . 1 . 1 32 32 ILE HD13 H 1 0.901 0.000 . 1 . . . . . 28 ILE HD13 . 28051 1 56 . 1 . 1 32 32 ILE CD1 C 13 13.066 0.000 . 1 . . . . . 28 ILE CD1 . 28051 1 57 . 1 . 1 33 33 ILE HD11 H 1 0.776 0.000 . 1 . . . . . 29 ILE HD11 . 28051 1 58 . 1 . 1 33 33 ILE HD12 H 1 0.776 0.000 . 1 . . . . . 29 ILE HD12 . 28051 1 59 . 1 . 1 33 33 ILE HD13 H 1 0.776 0.000 . 1 . . . . . 29 ILE HD13 . 28051 1 60 . 1 . 1 33 33 ILE CD1 C 13 14.054 0.000 . 1 . . . . . 29 ILE CD1 . 28051 1 61 . 1 . 1 43 43 LEU HD11 H 1 0.858 0.000 . 1 . . . . . 39 LEU HD11 . 28051 1 62 . 1 . 1 43 43 LEU HD12 H 1 0.858 0.000 . 1 . . . . . 39 LEU HD12 . 28051 1 63 . 1 . 1 43 43 LEU HD13 H 1 0.858 0.000 . 1 . . . . . 39 LEU HD13 . 28051 1 64 . 1 . 1 43 43 LEU HD21 H 1 0.692 0.000 . 1 . . . . . 39 LEU HD21 . 28051 1 65 . 1 . 1 43 43 LEU HD22 H 1 0.692 0.000 . 1 . . . . . 39 LEU HD22 . 28051 1 66 . 1 . 1 43 43 LEU HD23 H 1 0.692 0.000 . 1 . . . . . 39 LEU HD23 . 28051 1 67 . 1 . 1 43 43 LEU CD1 C 13 25.506 0.000 . 1 . . . . . 39 LEU CD1 . 28051 1 68 . 1 . 1 43 43 LEU CD2 C 13 23.614 0.000 . 1 . . . . . 39 LEU CD2 . 28051 1 69 . 1 . 1 44 44 LEU HD11 H 1 0.708 0.000 . 1 . . . . . 40 LEU HD11 . 28051 1 70 . 1 . 1 44 44 LEU HD12 H 1 0.708 0.000 . 1 . . . . . 40 LEU HD12 . 28051 1 71 . 1 . 1 44 44 LEU HD13 H 1 0.708 0.000 . 1 . . . . . 40 LEU HD13 . 28051 1 72 . 1 . 1 44 44 LEU HD21 H 1 0.988 0.000 . 1 . . . . . 40 LEU HD21 . 28051 1 73 . 1 . 1 44 44 LEU HD22 H 1 0.988 0.000 . 1 . . . . . 40 LEU HD22 . 28051 1 74 . 1 . 1 44 44 LEU HD23 H 1 0.988 0.000 . 1 . . . . . 40 LEU HD23 . 28051 1 75 . 1 . 1 44 44 LEU CD1 C 13 21.761 0.000 . 1 . . . . . 40 LEU CD1 . 28051 1 76 . 1 . 1 44 44 LEU CD2 C 13 22.768 0.000 . 1 . . . . . 40 LEU CD2 . 28051 1 77 . 1 . 1 47 47 ILE HD11 H 1 0.806 0.000 . 1 . . . . . 43 ILE HD11 . 28051 1 78 . 1 . 1 47 47 ILE HD12 H 1 0.806 0.000 . 1 . . . . . 43 ILE HD12 . 28051 1 79 . 1 . 1 47 47 ILE HD13 H 1 0.806 0.000 . 1 . . . . . 43 ILE HD13 . 28051 1 80 . 1 . 1 47 47 ILE CD1 C 13 13.280 0.000 . 1 . . . . . 43 ILE CD1 . 28051 1 81 . 1 . 1 48 48 LEU HD11 H 1 0.843 0.000 . 1 . . . . . 44 LEU HD11 . 28051 1 82 . 1 . 1 48 48 LEU HD12 H 1 0.843 0.000 . 1 . . . . . 44 LEU HD12 . 28051 1 83 . 1 . 1 48 48 LEU HD13 H 1 0.843 0.000 . 1 . . . . . 44 LEU HD13 . 28051 1 84 . 1 . 1 48 48 LEU HD21 H 1 0.741 0.000 . 1 . . . . . 44 LEU HD21 . 28051 1 85 . 1 . 1 48 48 LEU HD22 H 1 0.741 0.000 . 1 . . . . . 44 LEU HD22 . 28051 1 86 . 1 . 1 48 48 LEU HD23 H 1 0.741 0.000 . 1 . . . . . 44 LEU HD23 . 28051 1 87 . 1 . 1 48 48 LEU CD1 C 13 23.518 0.000 . 1 . . . . . 44 LEU CD1 . 28051 1 88 . 1 . 1 48 48 LEU CD2 C 13 24.928 0.000 . 1 . . . . . 44 LEU CD2 . 28051 1 89 . 1 . 1 49 49 VAL HG11 H 1 0.639 0.000 . 1 . . . . . 45 VAL HG11 . 28051 1 90 . 1 . 1 49 49 VAL HG12 H 1 0.639 0.000 . 1 . . . . . 45 VAL HG12 . 28051 1 91 . 1 . 1 49 49 VAL HG13 H 1 0.639 0.000 . 1 . . . . . 45 VAL HG13 . 28051 1 92 . 1 . 1 49 49 VAL HG21 H 1 1.052 0.000 . 1 . . . . . 45 VAL HG21 . 28051 1 93 . 1 . 1 49 49 VAL HG22 H 1 1.052 0.000 . 1 . . . . . 45 VAL HG22 . 28051 1 94 . 1 . 1 49 49 VAL HG23 H 1 1.052 0.000 . 1 . . . . . 45 VAL HG23 . 28051 1 95 . 1 . 1 49 49 VAL CG1 C 13 21.505 0.000 . 1 . . . . . 45 VAL CG1 . 28051 1 96 . 1 . 1 49 49 VAL CG2 C 13 23.318 0.000 . 1 . . . . . 45 VAL CG2 . 28051 1 97 . 1 . 1 51 51 LEU HD11 H 1 -0.166 0.000 . 1 . . . . . 47 LEU HD11 . 28051 1 98 . 1 . 1 51 51 LEU HD12 H 1 -0.166 0.000 . 1 . . . . . 47 LEU HD12 . 28051 1 99 . 1 . 1 51 51 LEU HD13 H 1 -0.166 0.000 . 1 . . . . . 47 LEU HD13 . 28051 1 100 . 1 . 1 51 51 LEU HD21 H 1 -0.119 0.000 . 1 . . . . . 47 LEU HD21 . 28051 1 101 . 1 . 1 51 51 LEU HD22 H 1 -0.119 0.000 . 1 . . . . . 47 LEU HD22 . 28051 1 102 . 1 . 1 51 51 LEU HD23 H 1 -0.119 0.000 . 1 . . . . . 47 LEU HD23 . 28051 1 103 . 1 . 1 51 51 LEU CD1 C 13 25.909 0.000 . 1 . . . . . 47 LEU CD1 . 28051 1 104 . 1 . 1 51 51 LEU CD2 C 13 22.623 0.000 . 1 . . . . . 47 LEU CD2 . 28051 1 105 . 1 . 1 55 55 LEU HD11 H 1 0.608 0.000 . 1 . . . . . 51 LEU HD11 . 28051 1 106 . 1 . 1 55 55 LEU HD12 H 1 0.608 0.000 . 1 . . . . . 51 LEU HD12 . 28051 1 107 . 1 . 1 55 55 LEU HD13 H 1 0.608 0.000 . 1 . . . . . 51 LEU HD13 . 28051 1 108 . 1 . 1 55 55 LEU HD21 H 1 0.624 0.000 . 1 . . . . . 51 LEU HD21 . 28051 1 109 . 1 . 1 55 55 LEU HD22 H 1 0.624 0.000 . 1 . . . . . 51 LEU HD22 . 28051 1 110 . 1 . 1 55 55 LEU HD23 H 1 0.624 0.000 . 1 . . . . . 51 LEU HD23 . 28051 1 111 . 1 . 1 55 55 LEU CD1 C 13 23.101 0.000 . 1 . . . . . 51 LEU CD1 . 28051 1 112 . 1 . 1 55 55 LEU CD2 C 13 25.022 0.000 . 1 . . . . . 51 LEU CD2 . 28051 1 113 . 1 . 1 57 57 ILE HD11 H 1 0.862 0.000 . 1 . . . . . 53 ILE HD11 . 28051 1 114 . 1 . 1 57 57 ILE HD12 H 1 0.862 0.000 . 1 . . . . . 53 ILE HD12 . 28051 1 115 . 1 . 1 57 57 ILE HD13 H 1 0.862 0.000 . 1 . . . . . 53 ILE HD13 . 28051 1 116 . 1 . 1 57 57 ILE CD1 C 13 13.277 0.000 . 1 . . . . . 53 ILE CD1 . 28051 1 117 . 1 . 1 60 60 ILE HD11 H 1 0.926 0.000 . 1 . . . . . 56 ILE HD11 . 28051 1 118 . 1 . 1 60 60 ILE HD12 H 1 0.926 0.000 . 1 . . . . . 56 ILE HD12 . 28051 1 119 . 1 . 1 60 60 ILE HD13 H 1 0.926 0.000 . 1 . . . . . 56 ILE HD13 . 28051 1 120 . 1 . 1 60 60 ILE CD1 C 13 13.171 0.000 . 1 . . . . . 56 ILE CD1 . 28051 1 121 . 1 . 1 75 75 ILE HD11 H 1 0.571 0.000 . 1 . . . . . 71 ILE HD11 . 28051 1 122 . 1 . 1 75 75 ILE HD12 H 1 0.571 0.000 . 1 . . . . . 71 ILE HD12 . 28051 1 123 . 1 . 1 75 75 ILE HD13 H 1 0.571 0.000 . 1 . . . . . 71 ILE HD13 . 28051 1 124 . 1 . 1 75 75 ILE CD1 C 13 13.933 0.000 . 1 . . . . . 71 ILE CD1 . 28051 1 125 . 1 . 1 77 77 LEU HD11 H 1 0.908 0.000 . 1 . . . . . 73 LEU HD11 . 28051 1 126 . 1 . 1 77 77 LEU HD12 H 1 0.908 0.000 . 1 . . . . . 73 LEU HD12 . 28051 1 127 . 1 . 1 77 77 LEU HD13 H 1 0.908 0.000 . 1 . . . . . 73 LEU HD13 . 28051 1 128 . 1 . 1 77 77 LEU HD21 H 1 0.830 0.000 . 1 . . . . . 73 LEU HD21 . 28051 1 129 . 1 . 1 77 77 LEU HD22 H 1 0.830 0.000 . 1 . . . . . 73 LEU HD22 . 28051 1 130 . 1 . 1 77 77 LEU HD23 H 1 0.830 0.000 . 1 . . . . . 73 LEU HD23 . 28051 1 131 . 1 . 1 77 77 LEU CD1 C 13 26.023 0.000 . 1 . . . . . 73 LEU CD1 . 28051 1 132 . 1 . 1 77 77 LEU CD2 C 13 27.052 0.000 . 1 . . . . . 73 LEU CD2 . 28051 1 133 . 1 . 1 88 88 ILE HD11 H 1 1.160 0.000 . 1 . . . . . 84 ILE HD11 . 28051 1 134 . 1 . 1 88 88 ILE HD12 H 1 1.160 0.000 . 1 . . . . . 84 ILE HD12 . 28051 1 135 . 1 . 1 88 88 ILE HD13 H 1 1.160 0.000 . 1 . . . . . 84 ILE HD13 . 28051 1 136 . 1 . 1 88 88 ILE CD1 C 13 15.158 0.000 . 1 . . . . . 84 ILE CD1 . 28051 1 137 . 1 . 1 104 104 MET HE1 H 1 2.000 0.000 . 1 . . . . . 100 MET HE1 . 28051 1 138 . 1 . 1 104 104 MET HE2 H 1 2.000 0.000 . 1 . . . . . 100 MET HE2 . 28051 1 139 . 1 . 1 104 104 MET HE3 H 1 2.000 0.000 . 1 . . . . . 100 MET HE3 . 28051 1 140 . 1 . 1 104 104 MET CE C 13 20.557 0.000 . 1 . . . . . 100 MET CE . 28051 1 141 . 1 . 1 107 107 LEU HD11 H 1 -0.619 0.000 . 1 . . . . . 103 LEU HD11 . 28051 1 142 . 1 . 1 107 107 LEU HD12 H 1 -0.619 0.000 . 1 . . . . . 103 LEU HD12 . 28051 1 143 . 1 . 1 107 107 LEU HD13 H 1 -0.619 0.000 . 1 . . . . . 103 LEU HD13 . 28051 1 144 . 1 . 1 107 107 LEU HD21 H 1 0.357 0.000 . 1 . . . . . 103 LEU HD21 . 28051 1 145 . 1 . 1 107 107 LEU HD22 H 1 0.357 0.000 . 1 . . . . . 103 LEU HD22 . 28051 1 146 . 1 . 1 107 107 LEU HD23 H 1 0.357 0.000 . 1 . . . . . 103 LEU HD23 . 28051 1 147 . 1 . 1 107 107 LEU CD1 C 13 20.648 0.000 . 1 . . . . . 103 LEU CD1 . 28051 1 148 . 1 . 1 107 107 LEU CD2 C 13 25.573 0.000 . 1 . . . . . 103 LEU CD2 . 28051 1 149 . 1 . 1 115 115 VAL HG11 H 1 0.709 0.000 . 1 . . . . . 111 VAL HG11 . 28051 1 150 . 1 . 1 115 115 VAL HG12 H 1 0.709 0.000 . 1 . . . . . 111 VAL HG12 . 28051 1 151 . 1 . 1 115 115 VAL HG13 H 1 0.709 0.000 . 1 . . . . . 111 VAL HG13 . 28051 1 152 . 1 . 1 115 115 VAL HG21 H 1 0.696 0.000 . 1 . . . . . 111 VAL HG21 . 28051 1 153 . 1 . 1 115 115 VAL HG22 H 1 0.696 0.000 . 1 . . . . . 111 VAL HG22 . 28051 1 154 . 1 . 1 115 115 VAL HG23 H 1 0.696 0.000 . 1 . . . . . 111 VAL HG23 . 28051 1 155 . 1 . 1 115 115 VAL CG1 C 13 21.124 0.000 . 1 . . . . . 111 VAL CG1 . 28051 1 156 . 1 . 1 115 115 VAL CG2 C 13 21.379 0.000 . 1 . . . . . 111 VAL CG2 . 28051 1 157 . 1 . 1 123 123 ILE HD11 H 1 0.732 0.000 . 1 . . . . . 119 ILE HD11 . 28051 1 158 . 1 . 1 123 123 ILE HD12 H 1 0.732 0.000 . 1 . . . . . 119 ILE HD12 . 28051 1 159 . 1 . 1 123 123 ILE HD13 H 1 0.732 0.000 . 1 . . . . . 119 ILE HD13 . 28051 1 160 . 1 . 1 123 123 ILE CD1 C 13 15.053 0.000 . 1 . . . . . 119 ILE CD1 . 28051 1 161 . 1 . 1 127 127 MET HE1 H 1 1.600 0.000 . 1 . . . . . 123 MET HE1 . 28051 1 162 . 1 . 1 127 127 MET HE2 H 1 1.600 0.000 . 1 . . . . . 123 MET HE2 . 28051 1 163 . 1 . 1 127 127 MET HE3 H 1 1.600 0.000 . 1 . . . . . 123 MET HE3 . 28051 1 164 . 1 . 1 127 127 MET CE C 13 16.479 0.000 . 1 . . . . . 123 MET CE . 28051 1 165 . 1 . 1 130 130 LEU HD11 H 1 0.811 0.000 . 1 . . . . . 126 LEU HD11 . 28051 1 166 . 1 . 1 130 130 LEU HD12 H 1 0.811 0.000 . 1 . . . . . 126 LEU HD12 . 28051 1 167 . 1 . 1 130 130 LEU HD13 H 1 0.811 0.000 . 1 . . . . . 126 LEU HD13 . 28051 1 168 . 1 . 1 130 130 LEU HD21 H 1 0.748 0.000 . 1 . . . . . 126 LEU HD21 . 28051 1 169 . 1 . 1 130 130 LEU HD22 H 1 0.748 0.000 . 1 . . . . . 126 LEU HD22 . 28051 1 170 . 1 . 1 130 130 LEU HD23 H 1 0.748 0.000 . 1 . . . . . 126 LEU HD23 . 28051 1 171 . 1 . 1 130 130 LEU CD1 C 13 24.595 0.000 . 1 . . . . . 126 LEU CD1 . 28051 1 172 . 1 . 1 130 130 LEU CD2 C 13 24.339 0.000 . 1 . . . . . 126 LEU CD2 . 28051 1 173 . 1 . 1 131 131 ILE HD11 H 1 0.908 0.000 . 1 . . . . . 127 ILE HD11 . 28051 1 174 . 1 . 1 131 131 ILE HD12 H 1 0.908 0.000 . 1 . . . . . 127 ILE HD12 . 28051 1 175 . 1 . 1 131 131 ILE HD13 H 1 0.908 0.000 . 1 . . . . . 127 ILE HD13 . 28051 1 176 . 1 . 1 131 131 ILE CD1 C 13 14.316 0.000 . 1 . . . . . 127 ILE CD1 . 28051 1 177 . 1 . 1 135 135 ILE HD11 H 1 0.825 0.000 . 1 . . . . . 131 ILE HD11 . 28051 1 178 . 1 . 1 135 135 ILE HD12 H 1 0.825 0.000 . 1 . . . . . 131 ILE HD12 . 28051 1 179 . 1 . 1 135 135 ILE HD13 H 1 0.825 0.000 . 1 . . . . . 131 ILE HD13 . 28051 1 180 . 1 . 1 135 135 ILE CD1 C 13 10.153 0.000 . 1 . . . . . 131 ILE CD1 . 28051 1 181 . 1 . 1 137 137 LEU HD11 H 1 0.833 0.000 . 1 . . . . . 133 LEU HD11 . 28051 1 182 . 1 . 1 137 137 LEU HD12 H 1 0.833 0.000 . 1 . . . . . 133 LEU HD12 . 28051 1 183 . 1 . 1 137 137 LEU HD13 H 1 0.833 0.000 . 1 . . . . . 133 LEU HD13 . 28051 1 184 . 1 . 1 137 137 LEU HD21 H 1 0.688 0.000 . 1 . . . . . 133 LEU HD21 . 28051 1 185 . 1 . 1 137 137 LEU HD22 H 1 0.688 0.000 . 1 . . . . . 133 LEU HD22 . 28051 1 186 . 1 . 1 137 137 LEU HD23 H 1 0.688 0.000 . 1 . . . . . 133 LEU HD23 . 28051 1 187 . 1 . 1 137 137 LEU CD1 C 13 24.051 0.000 . 1 . . . . . 133 LEU CD1 . 28051 1 188 . 1 . 1 137 137 LEU CD2 C 13 24.314 0.000 . 1 . . . . . 133 LEU CD2 . 28051 1 189 . 1 . 1 140 140 ILE HD11 H 1 0.772 0.000 . 1 . . . . . 136 ILE HD11 . 28051 1 190 . 1 . 1 140 140 ILE HD12 H 1 0.772 0.000 . 1 . . . . . 136 ILE HD12 . 28051 1 191 . 1 . 1 140 140 ILE HD13 H 1 0.772 0.000 . 1 . . . . . 136 ILE HD13 . 28051 1 192 . 1 . 1 140 140 ILE CD1 C 13 13.572 0.000 . 1 . . . . . 136 ILE CD1 . 28051 1 193 . 1 . 1 142 142 ILE HD11 H 1 0.697 0.000 . 1 . . . . . 138 ILE HD11 . 28051 1 194 . 1 . 1 142 142 ILE HD12 H 1 0.697 0.000 . 1 . . . . . 138 ILE HD12 . 28051 1 195 . 1 . 1 142 142 ILE HD13 H 1 0.697 0.000 . 1 . . . . . 138 ILE HD13 . 28051 1 196 . 1 . 1 142 142 ILE CD1 C 13 11.896 0.000 . 1 . . . . . 138 ILE CD1 . 28051 1 197 . 1 . 1 147 147 ILE HD11 H 1 0.899 0.000 . 1 . . . . . 143 ILE HD11 . 28051 1 198 . 1 . 1 147 147 ILE HD12 H 1 0.899 0.000 . 1 . . . . . 143 ILE HD12 . 28051 1 199 . 1 . 1 147 147 ILE HD13 H 1 0.899 0.000 . 1 . . . . . 143 ILE HD13 . 28051 1 200 . 1 . 1 147 147 ILE CD1 C 13 12.767 0.000 . 1 . . . . . 143 ILE CD1 . 28051 1 201 . 1 . 1 150 150 ILE HD11 H 1 1.060 0.000 . 1 . . . . . 146 ILE HD11 . 28051 1 202 . 1 . 1 150 150 ILE HD12 H 1 1.060 0.000 . 1 . . . . . 146 ILE HD12 . 28051 1 203 . 1 . 1 150 150 ILE HD13 H 1 1.060 0.000 . 1 . . . . . 146 ILE HD13 . 28051 1 204 . 1 . 1 150 150 ILE CD1 C 13 15.199 0.000 . 1 . . . . . 146 ILE CD1 . 28051 1 205 . 1 . 1 151 151 LEU HD11 H 1 0.861 0.000 . 1 . . . . . 147 LEU HD11 . 28051 1 206 . 1 . 1 151 151 LEU HD12 H 1 0.861 0.000 . 1 . . . . . 147 LEU HD12 . 28051 1 207 . 1 . 1 151 151 LEU HD13 H 1 0.861 0.000 . 1 . . . . . 147 LEU HD13 . 28051 1 208 . 1 . 1 151 151 LEU HD21 H 1 0.728 0.000 . 1 . . . . . 147 LEU HD21 . 28051 1 209 . 1 . 1 151 151 LEU HD22 H 1 0.728 0.000 . 1 . . . . . 147 LEU HD22 . 28051 1 210 . 1 . 1 151 151 LEU HD23 H 1 0.728 0.000 . 1 . . . . . 147 LEU HD23 . 28051 1 211 . 1 . 1 151 151 LEU CD1 C 13 25.058 0.000 . 1 . . . . . 147 LEU CD1 . 28051 1 212 . 1 . 1 151 151 LEU CD2 C 13 22.183 0.000 . 1 . . . . . 147 LEU CD2 . 28051 1 213 . 1 . 1 160 160 VAL HG11 H 1 1.202 0.000 . 1 . . . . . 156 VAL HG11 . 28051 1 214 . 1 . 1 160 160 VAL HG12 H 1 1.202 0.000 . 1 . . . . . 156 VAL HG12 . 28051 1 215 . 1 . 1 160 160 VAL HG13 H 1 1.202 0.000 . 1 . . . . . 156 VAL HG13 . 28051 1 216 . 1 . 1 160 160 VAL CG1 C 13 23.303 0.000 . 1 . . . . . 156 VAL CG1 . 28051 1 217 . 1 . 1 161 161 VAL CG1 C 13 23.270 0.000 . 1 . . . . . 157 VAL CG1 . 28051 1 218 . 1 . 1 164 164 VAL HG11 H 1 1.090 0.000 . 1 . . . . . 160 VAL HG11 . 28051 1 219 . 1 . 1 164 164 VAL HG12 H 1 1.090 0.000 . 1 . . . . . 160 VAL HG12 . 28051 1 220 . 1 . 1 164 164 VAL HG13 H 1 1.090 0.000 . 1 . . . . . 160 VAL HG13 . 28051 1 221 . 1 . 1 164 164 VAL HG21 H 1 1.011 0.000 . 1 . . . . . 160 VAL HG21 . 28051 1 222 . 1 . 1 164 164 VAL HG22 H 1 1.011 0.000 . 1 . . . . . 160 VAL HG22 . 28051 1 223 . 1 . 1 164 164 VAL HG23 H 1 1.011 0.000 . 1 . . . . . 160 VAL HG23 . 28051 1 224 . 1 . 1 164 164 VAL CG1 C 13 23.428 0.000 . 1 . . . . . 160 VAL CG1 . 28051 1 225 . 1 . 1 164 164 VAL CG2 C 13 23.440 0.000 . 1 . . . . . 160 VAL CG2 . 28051 1 226 . 1 . 1 165 165 LEU HD11 H 1 0.713 0.000 . 1 . . . . . 161 LEU HD11 . 28051 1 227 . 1 . 1 165 165 LEU HD12 H 1 0.713 0.000 . 1 . . . . . 161 LEU HD12 . 28051 1 228 . 1 . 1 165 165 LEU HD13 H 1 0.713 0.000 . 1 . . . . . 161 LEU HD13 . 28051 1 229 . 1 . 1 165 165 LEU HD21 H 1 0.926 0.000 . 1 . . . . . 161 LEU HD21 . 28051 1 230 . 1 . 1 165 165 LEU HD22 H 1 0.926 0.000 . 1 . . . . . 161 LEU HD22 . 28051 1 231 . 1 . 1 165 165 LEU HD23 H 1 0.926 0.000 . 1 . . . . . 161 LEU HD23 . 28051 1 232 . 1 . 1 165 165 LEU CD1 C 13 25.901 0.000 . 1 . . . . . 161 LEU CD1 . 28051 1 233 . 1 . 1 165 165 LEU CD2 C 13 22.373 0.000 . 1 . . . . . 161 LEU CD2 . 28051 1 234 . 1 . 1 167 167 LEU HD11 H 1 0.867 0.000 . 1 . . . . . 163 LEU HD11 . 28051 1 235 . 1 . 1 167 167 LEU HD12 H 1 0.867 0.000 . 1 . . . . . 163 LEU HD12 . 28051 1 236 . 1 . 1 167 167 LEU HD13 H 1 0.867 0.000 . 1 . . . . . 163 LEU HD13 . 28051 1 237 . 1 . 1 167 167 LEU CD1 C 13 22.330 0.000 . 1 . . . . . 163 LEU CD1 . 28051 1 238 . 1 . 1 180 180 LEU HD11 H 1 0.800 0.000 . 1 . . . . . 176 LEU HD11 . 28051 1 239 . 1 . 1 180 180 LEU HD12 H 1 0.800 0.000 . 1 . . . . . 176 LEU HD12 . 28051 1 240 . 1 . 1 180 180 LEU HD13 H 1 0.800 0.000 . 1 . . . . . 176 LEU HD13 . 28051 1 241 . 1 . 1 180 180 LEU HD21 H 1 0.962 0.000 . 1 . . . . . 176 LEU HD21 . 28051 1 242 . 1 . 1 180 180 LEU HD22 H 1 0.962 0.000 . 1 . . . . . 176 LEU HD22 . 28051 1 243 . 1 . 1 180 180 LEU HD23 H 1 0.962 0.000 . 1 . . . . . 176 LEU HD23 . 28051 1 244 . 1 . 1 180 180 LEU CD1 C 13 25.806 0.000 . 1 . . . . . 176 LEU CD1 . 28051 1 245 . 1 . 1 180 180 LEU CD2 C 13 27.287 0.000 . 1 . . . . . 176 LEU CD2 . 28051 1 246 . 1 . 1 184 184 ILE HD11 H 1 0.785 0.000 . 1 . . . . . 180 ILE HD11 . 28051 1 247 . 1 . 1 184 184 ILE HD12 H 1 0.785 0.000 . 1 . . . . . 180 ILE HD12 . 28051 1 248 . 1 . 1 184 184 ILE HD13 H 1 0.785 0.000 . 1 . . . . . 180 ILE HD13 . 28051 1 249 . 1 . 1 184 184 ILE CD1 C 13 14.510 0.000 . 1 . . . . . 180 ILE CD1 . 28051 1 250 . 1 . 1 194 194 ILE HD11 H 1 0.896 0.000 . 1 . . . . . 190 ILE HD11 . 28051 1 251 . 1 . 1 194 194 ILE HD12 H 1 0.896 0.000 . 1 . . . . . 190 ILE HD12 . 28051 1 252 . 1 . 1 194 194 ILE HD13 H 1 0.896 0.000 . 1 . . . . . 190 ILE HD13 . 28051 1 253 . 1 . 1 194 194 ILE CD1 C 13 14.607 0.000 . 1 . . . . . 190 ILE CD1 . 28051 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 28051 _Assigned_chem_shift_list.ID 2 _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 1.4E-3 _Assigned_chem_shift_list.Chem_shift_13C_err 17.3E-3 _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-13C HMQC' . . . 28051 2 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 . 2 . 2 4 4 VAL HG11 H 1 0.932 0.000 . 1 . . . . . 712 VAL HG11 . 28051 2 2 . 2 . 2 4 4 VAL HG12 H 1 0.932 0.000 . 1 . . . . . 712 VAL HG12 . 28051 2 3 . 2 . 2 4 4 VAL HG13 H 1 0.932 0.000 . 1 . . . . . 712 VAL HG13 . 28051 2 4 . 2 . 2 4 4 VAL CG1 C 13 22.341 0.000 . 1 . . . . . 712 VAL CG1 . 28051 2 5 . 2 . 2 8 8 ILE HD11 H 1 0.880 0.000 . 1 . . . . . 716 ILE HD11 . 28051 2 6 . 2 . 2 8 8 ILE HD12 H 1 0.880 0.000 . 1 . . . . . 716 ILE HD12 . 28051 2 7 . 2 . 2 8 8 ILE HD13 H 1 0.880 0.000 . 1 . . . . . 716 ILE HD13 . 28051 2 8 . 2 . 2 8 8 ILE CD1 C 13 13.863 0.000 . 1 . . . . . 716 ILE CD1 . 28051 2 9 . 2 . 2 11 11 LEU HD11 H 1 0.978 0.000 . 1 . . . . . 719 LEU HD11 . 28051 2 10 . 2 . 2 11 11 LEU HD12 H 1 0.978 0.000 . 1 . . . . . 719 LEU HD12 . 28051 2 11 . 2 . 2 11 11 LEU HD13 H 1 0.978 0.000 . 1 . . . . . 719 LEU HD13 . 28051 2 12 . 2 . 2 11 11 LEU HD21 H 1 0.914 0.000 . 1 . . . . . 719 LEU HD21 . 28051 2 13 . 2 . 2 11 11 LEU HD22 H 1 0.914 0.000 . 1 . . . . . 719 LEU HD22 . 28051 2 14 . 2 . 2 11 11 LEU HD23 H 1 0.914 0.000 . 1 . . . . . 719 LEU HD23 . 28051 2 15 . 2 . 2 11 11 LEU CD1 C 13 23.071 0.000 . 1 . . . . . 719 LEU CD1 . 28051 2 16 . 2 . 2 11 11 LEU CD2 C 13 24.055 0.000 . 1 . . . . . 719 LEU CD2 . 28051 2 17 . 2 . 2 21 21 LEU HD21 H 1 1.264 0.000 . 1 . . . . . 729 LEU HD21 . 28051 2 18 . 2 . 2 21 21 LEU HD22 H 1 1.264 0.000 . 1 . . . . . 729 LEU HD22 . 28051 2 19 . 2 . 2 21 21 LEU HD23 H 1 1.264 0.000 . 1 . . . . . 729 LEU HD23 . 28051 2 20 . 2 . 2 21 21 LEU CD2 C 13 24.482 0.000 . 1 . . . . . 729 LEU CD2 . 28051 2 21 . 2 . 2 22 22 ILE HD11 H 1 0.768 0.000 . 1 . . . . . 730 ILE HD11 . 28051 2 22 . 2 . 2 22 22 ILE HD12 H 1 0.768 0.000 . 1 . . . . . 730 ILE HD12 . 28051 2 23 . 2 . 2 22 22 ILE HD13 H 1 0.768 0.000 . 1 . . . . . 730 ILE HD13 . 28051 2 24 . 2 . 2 22 22 ILE CD1 C 13 13.670 0.000 . 1 . . . . . 730 ILE CD1 . 28051 2 25 . 2 . 2 25 25 VAL HG11 H 1 1.307 0.000 . 1 . . . . . 733 VAL HG11 . 28051 2 26 . 2 . 2 25 25 VAL HG12 H 1 1.307 0.000 . 1 . . . . . 733 VAL HG12 . 28051 2 27 . 2 . 2 25 25 VAL HG13 H 1 1.307 0.000 . 1 . . . . . 733 VAL HG13 . 28051 2 28 . 2 . 2 25 25 VAL CG1 C 13 23.450 0.000 . 1 . . . . . 733 VAL CG1 . 28051 2 29 . 2 . 2 37 37 LEU HD11 H 1 0.896 0.000 . 1 . . . . . 745 LEU HD11 . 28051 2 30 . 2 . 2 37 37 LEU HD12 H 1 0.896 0.000 . 1 . . . . . 745 LEU HD12 . 28051 2 31 . 2 . 2 37 37 LEU HD13 H 1 0.896 0.000 . 1 . . . . . 745 LEU HD13 . 28051 2 32 . 2 . 2 37 37 LEU HD21 H 1 0.831 0.000 . 1 . . . . . 745 LEU HD21 . 28051 2 33 . 2 . 2 37 37 LEU HD22 H 1 0.831 0.000 . 1 . . . . . 745 LEU HD22 . 28051 2 34 . 2 . 2 37 37 LEU HD23 H 1 0.831 0.000 . 1 . . . . . 745 LEU HD23 . 28051 2 35 . 2 . 2 37 37 LEU CD1 C 13 26.514 0.000 . 1 . . . . . 745 LEU CD1 . 28051 2 36 . 2 . 2 37 37 LEU CD2 C 13 22.109 0.000 . 1 . . . . . 745 LEU CD2 . 28051 2 37 . 2 . 2 40 40 ILE HD11 H 1 0.428 0.000 . 1 . . . . . 748 ILE HD11 . 28051 2 38 . 2 . 2 40 40 ILE HD12 H 1 0.428 0.000 . 1 . . . . . 748 ILE HD12 . 28051 2 39 . 2 . 2 40 40 ILE HD13 H 1 0.428 0.000 . 1 . . . . . 748 ILE HD13 . 28051 2 40 . 2 . 2 40 40 ILE CD1 C 13 14.440 0.000 . 1 . . . . . 748 ILE CD1 . 28051 2 41 . 2 . 2 43 43 LEU HD11 H 1 1.034 0.000 . 1 . . . . . 751 LEU HD11 . 28051 2 42 . 2 . 2 43 43 LEU HD12 H 1 1.034 0.000 . 1 . . . . . 751 LEU HD12 . 28051 2 43 . 2 . 2 43 43 LEU HD13 H 1 1.034 0.000 . 1 . . . . . 751 LEU HD13 . 28051 2 44 . 2 . 2 43 43 LEU HD21 H 1 1.017 0.000 . 1 . . . . . 751 LEU HD21 . 28051 2 45 . 2 . 2 43 43 LEU HD22 H 1 1.017 0.000 . 1 . . . . . 751 LEU HD22 . 28051 2 46 . 2 . 2 43 43 LEU HD23 H 1 1.017 0.000 . 1 . . . . . 751 LEU HD23 . 28051 2 47 . 2 . 2 43 43 LEU CD1 C 13 25.589 0.000 . 1 . . . . . 751 LEU CD1 . 28051 2 48 . 2 . 2 43 43 LEU CD2 C 13 22.495 0.000 . 1 . . . . . 751 LEU CD2 . 28051 2 49 . 2 . 2 47 47 ILE HD11 H 1 0.904 0.000 . 1 . . . . . 755 ILE HD11 . 28051 2 50 . 2 . 2 47 47 ILE HD12 H 1 0.904 0.000 . 1 . . . . . 755 ILE HD12 . 28051 2 51 . 2 . 2 47 47 ILE HD13 H 1 0.904 0.000 . 1 . . . . . 755 ILE HD13 . 28051 2 52 . 2 . 2 47 47 ILE CD1 C 13 13.068 0.000 . 1 . . . . . 755 ILE CD1 . 28051 2 53 . 2 . 2 59 59 VAL HG11 H 1 0.744 0.000 . 1 . . . . . 767 VAL HG11 . 28051 2 54 . 2 . 2 59 59 VAL HG12 H 1 0.744 0.000 . 1 . . . . . 767 VAL HG12 . 28051 2 55 . 2 . 2 59 59 VAL HG13 H 1 0.744 0.000 . 1 . . . . . 767 VAL HG13 . 28051 2 56 . 2 . 2 59 59 VAL HG21 H 1 0.774 0.000 . 1 . . . . . 767 VAL HG21 . 28051 2 57 . 2 . 2 59 59 VAL HG22 H 1 0.774 0.000 . 1 . . . . . 767 VAL HG22 . 28051 2 58 . 2 . 2 59 59 VAL HG23 H 1 0.774 0.000 . 1 . . . . . 767 VAL HG23 . 28051 2 59 . 2 . 2 59 59 VAL CG1 C 13 21.390 0.000 . 1 . . . . . 767 VAL CG1 . 28051 2 60 . 2 . 2 59 59 VAL CG2 C 13 21.674 0.000 . 1 . . . . . 767 VAL CG2 . 28051 2 61 . 2 . 2 60 60 VAL HG11 H 1 0.850 0.000 . 1 . . . . . 768 VAL HG11 . 28051 2 62 . 2 . 2 60 60 VAL HG12 H 1 0.850 0.000 . 1 . . . . . 768 VAL HG12 . 28051 2 63 . 2 . 2 60 60 VAL HG13 H 1 0.850 0.000 . 1 . . . . . 768 VAL HG13 . 28051 2 64 . 2 . 2 60 60 VAL HG21 H 1 0.797 0.000 . 1 . . . . . 768 VAL HG21 . 28051 2 65 . 2 . 2 60 60 VAL HG22 H 1 0.797 0.000 . 1 . . . . . 768 VAL HG22 . 28051 2 66 . 2 . 2 60 60 VAL HG23 H 1 0.797 0.000 . 1 . . . . . 768 VAL HG23 . 28051 2 67 . 2 . 2 60 60 VAL CG1 C 13 20.649 0.000 . 1 . . . . . 768 VAL CG1 . 28051 2 68 . 2 . 2 60 60 VAL CG2 C 13 20.719 0.000 . 1 . . . . . 768 VAL CG2 . 28051 2 69 . 2 . 2 61 61 VAL HG11 H 1 0.916 0.000 . 1 . . . . . 769 VAL HG11 . 28051 2 70 . 2 . 2 61 61 VAL HG12 H 1 0.916 0.000 . 1 . . . . . 769 VAL HG12 . 28051 2 71 . 2 . 2 61 61 VAL HG13 H 1 0.916 0.000 . 1 . . . . . 769 VAL HG13 . 28051 2 72 . 2 . 2 61 61 VAL HG21 H 1 0.910 0.000 . 1 . . . . . 769 VAL HG21 . 28051 2 73 . 2 . 2 61 61 VAL HG22 H 1 0.910 0.000 . 1 . . . . . 769 VAL HG22 . 28051 2 74 . 2 . 2 61 61 VAL HG23 H 1 0.910 0.000 . 1 . . . . . 769 VAL HG23 . 28051 2 75 . 2 . 2 61 61 VAL CG1 C 13 22.626 0.000 . 1 . . . . . 769 VAL CG1 . 28051 2 76 . 2 . 2 61 61 VAL CG2 C 13 21.377 0.000 . 1 . . . . . 769 VAL CG2 . 28051 2 77 . 2 . 2 68 68 VAL HG11 H 1 0.776 0.000 . 1 . . . . . 776 VAL HG11 . 28051 2 78 . 2 . 2 68 68 VAL HG12 H 1 0.776 0.000 . 1 . . . . . 776 VAL HG12 . 28051 2 79 . 2 . 2 68 68 VAL HG13 H 1 0.776 0.000 . 1 . . . . . 776 VAL HG13 . 28051 2 80 . 2 . 2 68 68 VAL HG21 H 1 1.021 0.000 . 1 . . . . . 776 VAL HG21 . 28051 2 81 . 2 . 2 68 68 VAL HG22 H 1 1.021 0.000 . 1 . . . . . 776 VAL HG22 . 28051 2 82 . 2 . 2 68 68 VAL HG23 H 1 1.021 0.000 . 1 . . . . . 776 VAL HG23 . 28051 2 83 . 2 . 2 68 68 VAL CG1 C 13 21.632 0.000 . 1 . . . . . 776 VAL CG1 . 28051 2 84 . 2 . 2 68 68 VAL CG2 C 13 22.093 0.000 . 1 . . . . . 776 VAL CG2 . 28051 2 85 . 2 . 2 70 70 LEU HD11 H 1 0.264 0.000 . 1 . . . . . 778 LEU HD11 . 28051 2 86 . 2 . 2 70 70 LEU HD12 H 1 0.264 0.000 . 1 . . . . . 778 LEU HD12 . 28051 2 87 . 2 . 2 70 70 LEU HD13 H 1 0.264 0.000 . 1 . . . . . 778 LEU HD13 . 28051 2 88 . 2 . 2 70 70 LEU HD21 H 1 0.331 0.000 . 1 . . . . . 778 LEU HD21 . 28051 2 89 . 2 . 2 70 70 LEU HD22 H 1 0.331 0.000 . 1 . . . . . 778 LEU HD22 . 28051 2 90 . 2 . 2 70 70 LEU HD23 H 1 0.331 0.000 . 1 . . . . . 778 LEU HD23 . 28051 2 91 . 2 . 2 70 70 LEU CD1 C 13 24.805 0.000 . 1 . . . . . 778 LEU CD1 . 28051 2 92 . 2 . 2 70 70 LEU CD2 C 13 24.269 0.000 . 1 . . . . . 778 LEU CD2 . 28051 2 93 . 2 . 2 72 72 VAL HG11 H 1 0.769 0.000 . 1 . . . . . 780 VAL HG11 . 28051 2 94 . 2 . 2 72 72 VAL HG12 H 1 0.769 0.000 . 1 . . . . . 780 VAL HG12 . 28051 2 95 . 2 . 2 72 72 VAL HG13 H 1 0.769 0.000 . 1 . . . . . 780 VAL HG13 . 28051 2 96 . 2 . 2 72 72 VAL HG21 H 1 0.776 0.000 . 1 . . . . . 780 VAL HG21 . 28051 2 97 . 2 . 2 72 72 VAL HG22 H 1 0.776 0.000 . 1 . . . . . 780 VAL HG22 . 28051 2 98 . 2 . 2 72 72 VAL HG23 H 1 0.776 0.000 . 1 . . . . . 780 VAL HG23 . 28051 2 99 . 2 . 2 72 72 VAL CG1 C 13 22.350 0.000 . 1 . . . . . 780 VAL CG1 . 28051 2 100 . 2 . 2 72 72 VAL CG2 C 13 20.034 0.000 . 1 . . . . . 780 VAL CG2 . 28051 2 101 . 2 . 2 73 73 VAL HG11 H 1 0.781 0.000 . 1 . . . . . 781 VAL HG11 . 28051 2 102 . 2 . 2 73 73 VAL HG12 H 1 0.781 0.000 . 1 . . . . . 781 VAL HG12 . 28051 2 103 . 2 . 2 73 73 VAL HG13 H 1 0.781 0.000 . 1 . . . . . 781 VAL HG13 . 28051 2 104 . 2 . 2 73 73 VAL HG21 H 1 0.797 0.000 . 1 . . . . . 781 VAL HG21 . 28051 2 105 . 2 . 2 73 73 VAL HG22 H 1 0.797 0.000 . 1 . . . . . 781 VAL HG22 . 28051 2 106 . 2 . 2 73 73 VAL HG23 H 1 0.797 0.000 . 1 . . . . . 781 VAL HG23 . 28051 2 107 . 2 . 2 73 73 VAL CG1 C 13 20.896 0.000 . 1 . . . . . 781 VAL CG1 . 28051 2 108 . 2 . 2 73 73 VAL CG2 C 13 22.156 0.000 . 1 . . . . . 781 VAL CG2 . 28051 2 109 . 2 . 2 81 81 LEU HD11 H 1 0.776 0.000 . 1 . . . . . 789 LEU HD11 . 28051 2 110 . 2 . 2 81 81 LEU HD12 H 1 0.776 0.000 . 1 . . . . . 789 LEU HD12 . 28051 2 111 . 2 . 2 81 81 LEU HD13 H 1 0.776 0.000 . 1 . . . . . 789 LEU HD13 . 28051 2 112 . 2 . 2 81 81 LEU HD21 H 1 0.687 0.000 . 1 . . . . . 789 LEU HD21 . 28051 2 113 . 2 . 2 81 81 LEU HD22 H 1 0.687 0.000 . 1 . . . . . 789 LEU HD22 . 28051 2 114 . 2 . 2 81 81 LEU HD23 H 1 0.687 0.000 . 1 . . . . . 789 LEU HD23 . 28051 2 115 . 2 . 2 81 81 LEU CD1 C 13 25.275 0.000 . 1 . . . . . 789 LEU CD1 . 28051 2 116 . 2 . 2 81 81 LEU CD2 C 13 24.253 0.000 . 1 . . . . . 789 LEU CD2 . 28051 2 117 . 2 . 2 84 84 LEU HD11 H 1 0.788 0.000 . 1 . . . . . 792 LEU HD11 . 28051 2 118 . 2 . 2 84 84 LEU HD12 H 1 0.788 0.000 . 1 . . . . . 792 LEU HD12 . 28051 2 119 . 2 . 2 84 84 LEU HD13 H 1 0.788 0.000 . 1 . . . . . 792 LEU HD13 . 28051 2 120 . 2 . 2 84 84 LEU HD21 H 1 0.712 0.000 . 1 . . . . . 792 LEU HD21 . 28051 2 121 . 2 . 2 84 84 LEU HD22 H 1 0.712 0.000 . 1 . . . . . 792 LEU HD22 . 28051 2 122 . 2 . 2 84 84 LEU HD23 H 1 0.712 0.000 . 1 . . . . . 792 LEU HD23 . 28051 2 123 . 2 . 2 84 84 LEU CD1 C 13 26.459 0.000 . 1 . . . . . 792 LEU CD1 . 28051 2 124 . 2 . 2 84 84 LEU CD2 C 13 23.247 0.000 . 1 . . . . . 792 LEU CD2 . 28051 2 125 . 2 . 2 90 90 ILE HD11 H 1 0.912 0.000 . 1 . . . . . 798 ILE HD11 . 28051 2 126 . 2 . 2 90 90 ILE HD12 H 1 0.912 0.000 . 1 . . . . . 798 ILE HD12 . 28051 2 127 . 2 . 2 90 90 ILE HD13 H 1 0.912 0.000 . 1 . . . . . 798 ILE HD13 . 28051 2 128 . 2 . 2 90 90 ILE CD1 C 13 13.097 0.000 . 1 . . . . . 798 ILE CD1 . 28051 2 129 . 2 . 2 92 92 LEU HD11 H 1 0.060 0.000 . 1 . . . . . 800 LEU HD11 . 28051 2 130 . 2 . 2 92 92 LEU HD12 H 1 0.060 0.000 . 1 . . . . . 800 LEU HD12 . 28051 2 131 . 2 . 2 92 92 LEU HD13 H 1 0.060 0.000 . 1 . . . . . 800 LEU HD13 . 28051 2 132 . 2 . 2 92 92 LEU HD21 H 1 0.313 0.000 . 1 . . . . . 800 LEU HD21 . 28051 2 133 . 2 . 2 92 92 LEU HD22 H 1 0.313 0.000 . 1 . . . . . 800 LEU HD22 . 28051 2 134 . 2 . 2 92 92 LEU HD23 H 1 0.313 0.000 . 1 . . . . . 800 LEU HD23 . 28051 2 135 . 2 . 2 92 92 LEU CD1 C 13 22.093 0.000 . 1 . . . . . 800 LEU CD1 . 28051 2 136 . 2 . 2 92 92 LEU CD2 C 13 25.951 0.000 . 1 . . . . . 800 LEU CD2 . 28051 2 137 . 2 . 2 94 94 LEU HD11 H 1 0.843 0.000 . 1 . . . . . 802 LEU HD11 . 28051 2 138 . 2 . 2 94 94 LEU HD12 H 1 0.843 0.000 . 1 . . . . . 802 LEU HD12 . 28051 2 139 . 2 . 2 94 94 LEU HD13 H 1 0.843 0.000 . 1 . . . . . 802 LEU HD13 . 28051 2 140 . 2 . 2 94 94 LEU HD21 H 1 0.932 0.000 . 1 . . . . . 802 LEU HD21 . 28051 2 141 . 2 . 2 94 94 LEU HD22 H 1 0.932 0.000 . 1 . . . . . 802 LEU HD22 . 28051 2 142 . 2 . 2 94 94 LEU HD23 H 1 0.932 0.000 . 1 . . . . . 802 LEU HD23 . 28051 2 143 . 2 . 2 94 94 LEU CD1 C 13 25.000 0.000 . 1 . . . . . 802 LEU CD1 . 28051 2 144 . 2 . 2 94 94 LEU CD2 C 13 24.099 0.000 . 1 . . . . . 802 LEU CD2 . 28051 2 145 . 2 . 2 98 98 LEU HD11 H 1 1.005 0.000 . 1 . . . . . 806 LEU HD11 . 28051 2 146 . 2 . 2 98 98 LEU HD12 H 1 1.005 0.000 . 1 . . . . . 806 LEU HD12 . 28051 2 147 . 2 . 2 98 98 LEU HD13 H 1 1.005 0.000 . 1 . . . . . 806 LEU HD13 . 28051 2 148 . 2 . 2 98 98 LEU HD21 H 1 0.998 0.000 . 1 . . . . . 806 LEU HD21 . 28051 2 149 . 2 . 2 98 98 LEU HD22 H 1 0.998 0.000 . 1 . . . . . 806 LEU HD22 . 28051 2 150 . 2 . 2 98 98 LEU HD23 H 1 0.998 0.000 . 1 . . . . . 806 LEU HD23 . 28051 2 151 . 2 . 2 98 98 LEU CD1 C 13 25.570 0.000 . 1 . . . . . 806 LEU CD1 . 28051 2 152 . 2 . 2 98 98 LEU CD2 C 13 23.531 0.000 . 1 . . . . . 806 LEU CD2 . 28051 2 153 . 2 . 2 100 100 MET HE1 H 1 1.920 0.000 . 1 . . . . . 808 MET HE1 . 28051 2 154 . 2 . 2 100 100 MET HE2 H 1 1.920 0.000 . 1 . . . . . 808 MET HE2 . 28051 2 155 . 2 . 2 100 100 MET HE3 H 1 1.920 0.000 . 1 . . . . . 808 MET HE3 . 28051 2 156 . 2 . 2 100 100 MET CE C 13 18.242 0.000 . 1 . . . . . 808 MET CE . 28051 2 157 . 2 . 2 102 102 LEU HD11 H 1 0.936 0.000 . 1 . . . . . 810 LEU HD11 . 28051 2 158 . 2 . 2 102 102 LEU HD12 H 1 0.936 0.000 . 1 . . . . . 810 LEU HD12 . 28051 2 159 . 2 . 2 102 102 LEU HD13 H 1 0.936 0.000 . 1 . . . . . 810 LEU HD13 . 28051 2 160 . 2 . 2 102 102 LEU HD21 H 1 0.949 0.000 . 1 . . . . . 810 LEU HD21 . 28051 2 161 . 2 . 2 102 102 LEU HD22 H 1 0.949 0.000 . 1 . . . . . 810 LEU HD22 . 28051 2 162 . 2 . 2 102 102 LEU HD23 H 1 0.949 0.000 . 1 . . . . . 810 LEU HD23 . 28051 2 163 . 2 . 2 102 102 LEU CD1 C 13 23.756 0.000 . 1 . . . . . 810 LEU CD1 . 28051 2 164 . 2 . 2 102 102 LEU CD2 C 13 25.371 0.000 . 1 . . . . . 810 LEU CD2 . 28051 2 165 . 2 . 2 104 104 LEU HD11 H 1 0.934 0.000 . 1 . . . . . 812 LEU HD11 . 28051 2 166 . 2 . 2 104 104 LEU HD12 H 1 0.934 0.000 . 1 . . . . . 812 LEU HD12 . 28051 2 167 . 2 . 2 104 104 LEU HD13 H 1 0.934 0.000 . 1 . . . . . 812 LEU HD13 . 28051 2 168 . 2 . 2 104 104 LEU HD21 H 1 1.023 0.000 . 1 . . . . . 812 LEU HD21 . 28051 2 169 . 2 . 2 104 104 LEU HD22 H 1 1.023 0.000 . 1 . . . . . 812 LEU HD22 . 28051 2 170 . 2 . 2 104 104 LEU HD23 H 1 1.023 0.000 . 1 . . . . . 812 LEU HD23 . 28051 2 171 . 2 . 2 104 104 LEU CD1 C 13 25.870 0.000 . 1 . . . . . 812 LEU CD1 . 28051 2 172 . 2 . 2 104 104 LEU CD2 C 13 23.358 0.000 . 1 . . . . . 812 LEU CD2 . 28051 2 173 . 2 . 2 108 108 ILE HD11 H 1 0.714 0.000 . 1 . . . . . 816 ILE HD11 . 28051 2 174 . 2 . 2 108 108 ILE HD12 H 1 0.714 0.000 . 1 . . . . . 816 ILE HD12 . 28051 2 175 . 2 . 2 108 108 ILE HD13 H 1 0.714 0.000 . 1 . . . . . 816 ILE HD13 . 28051 2 176 . 2 . 2 108 108 ILE CD1 C 13 13.286 0.000 . 1 . . . . . 816 ILE CD1 . 28051 2 177 . 2 . 2 110 110 LEU HD21 H 1 0.782 0.000 . 1 . . . . . 818 LEU HD21 . 28051 2 178 . 2 . 2 110 110 LEU HD22 H 1 0.782 0.000 . 1 . . . . . 818 LEU HD22 . 28051 2 179 . 2 . 2 110 110 LEU HD23 H 1 0.782 0.000 . 1 . . . . . 818 LEU HD23 . 28051 2 180 . 2 . 2 110 110 LEU CD2 C 13 26.397 0.000 . 1 . . . . . 818 LEU CD2 . 28051 2 181 . 2 . 2 111 111 LEU HD11 H 1 1.084 0.000 . 1 . . . . . 819 LEU HD11 . 28051 2 182 . 2 . 2 111 111 LEU HD12 H 1 1.084 0.000 . 1 . . . . . 819 LEU HD12 . 28051 2 183 . 2 . 2 111 111 LEU HD13 H 1 1.084 0.000 . 1 . . . . . 819 LEU HD13 . 28051 2 184 . 2 . 2 111 111 LEU HD21 H 1 0.998 0.000 . 1 . . . . . 819 LEU HD21 . 28051 2 185 . 2 . 2 111 111 LEU HD22 H 1 0.998 0.000 . 1 . . . . . 819 LEU HD22 . 28051 2 186 . 2 . 2 111 111 LEU HD23 H 1 0.998 0.000 . 1 . . . . . 819 LEU HD23 . 28051 2 187 . 2 . 2 111 111 LEU CD1 C 13 24.083 0.000 . 1 . . . . . 819 LEU CD1 . 28051 2 188 . 2 . 2 111 111 LEU CD2 C 13 26.216 0.000 . 1 . . . . . 819 LEU CD2 . 28051 2 189 . 2 . 2 112 112 ILE HD11 H 1 0.637 0.000 . 1 . . . . . 820 ILE HD11 . 28051 2 190 . 2 . 2 112 112 ILE HD12 H 1 0.637 0.000 . 1 . . . . . 820 ILE HD12 . 28051 2 191 . 2 . 2 112 112 ILE HD13 H 1 0.637 0.000 . 1 . . . . . 820 ILE HD13 . 28051 2 192 . 2 . 2 112 112 ILE CD1 C 13 13.222 0.000 . 1 . . . . . 820 ILE CD1 . 28051 2 193 . 2 . 2 113 113 LEU HD11 H 1 0.902 0.000 . 1 . . . . . 821 LEU HD11 . 28051 2 194 . 2 . 2 113 113 LEU HD12 H 1 0.902 0.000 . 1 . . . . . 821 LEU HD12 . 28051 2 195 . 2 . 2 113 113 LEU HD13 H 1 0.902 0.000 . 1 . . . . . 821 LEU HD13 . 28051 2 196 . 2 . 2 113 113 LEU HD21 H 1 0.869 0.000 . 1 . . . . . 821 LEU HD21 . 28051 2 197 . 2 . 2 113 113 LEU HD22 H 1 0.869 0.000 . 1 . . . . . 821 LEU HD22 . 28051 2 198 . 2 . 2 113 113 LEU HD23 H 1 0.869 0.000 . 1 . . . . . 821 LEU HD23 . 28051 2 199 . 2 . 2 113 113 LEU CD1 C 13 26.454 0.000 . 1 . . . . . 821 LEU CD1 . 28051 2 200 . 2 . 2 113 113 LEU CD2 C 13 25.524 0.000 . 1 . . . . . 821 LEU CD2 . 28051 2 201 . 2 . 2 128 128 LEU HD11 H 1 0.810 0.000 . 1 . . . . . 836 LEU HD11 . 28051 2 202 . 2 . 2 128 128 LEU HD12 H 1 0.810 0.000 . 1 . . . . . 836 LEU HD12 . 28051 2 203 . 2 . 2 128 128 LEU HD13 H 1 0.810 0.000 . 1 . . . . . 836 LEU HD13 . 28051 2 204 . 2 . 2 128 128 LEU HD21 H 1 0.909 0.000 . 1 . . . . . 836 LEU HD21 . 28051 2 205 . 2 . 2 128 128 LEU HD22 H 1 0.909 0.000 . 1 . . . . . 836 LEU HD22 . 28051 2 206 . 2 . 2 128 128 LEU HD23 H 1 0.909 0.000 . 1 . . . . . 836 LEU HD23 . 28051 2 207 . 2 . 2 128 128 LEU CD1 C 13 23.198 0.000 . 1 . . . . . 836 LEU CD1 . 28051 2 208 . 2 . 2 128 128 LEU CD2 C 13 25.647 0.000 . 1 . . . . . 836 LEU CD2 . 28051 2 209 . 2 . 2 129 129 ILE HD11 H 1 0.860 0.000 . 1 . . . . . 837 ILE HD11 . 28051 2 210 . 2 . 2 129 129 ILE HD12 H 1 0.860 0.000 . 1 . . . . . 837 ILE HD12 . 28051 2 211 . 2 . 2 129 129 ILE HD13 H 1 0.860 0.000 . 1 . . . . . 837 ILE HD13 . 28051 2 212 . 2 . 2 129 129 ILE CD1 C 13 13.395 0.000 . 1 . . . . . 837 ILE CD1 . 28051 2 213 . 2 . 2 131 131 ILE HD11 H 1 0.367 0.000 . 1 . . . . . 839 ILE HD11 . 28051 2 214 . 2 . 2 131 131 ILE HD12 H 1 0.367 0.000 . 1 . . . . . 839 ILE HD12 . 28051 2 215 . 2 . 2 131 131 ILE HD13 H 1 0.367 0.000 . 1 . . . . . 839 ILE HD13 . 28051 2 216 . 2 . 2 131 131 ILE CD1 C 13 13.705 0.000 . 1 . . . . . 839 ILE CD1 . 28051 2 217 . 2 . 2 132 132 MET HE1 H 1 2.004 0.000 . 1 . . . . . 840 MET HE1 . 28051 2 218 . 2 . 2 132 132 MET HE2 H 1 2.004 0.000 . 1 . . . . . 840 MET HE2 . 28051 2 219 . 2 . 2 132 132 MET HE3 H 1 2.004 0.000 . 1 . . . . . 840 MET HE3 . 28051 2 220 . 2 . 2 132 132 MET CE C 13 16.842 0.000 . 1 . . . . . 840 MET CE . 28051 2 221 . 2 . 2 136 136 LEU HD11 H 1 1.018 0.000 . 1 . . . . . 844 LEU HD11 . 28051 2 222 . 2 . 2 136 136 LEU HD12 H 1 1.018 0.000 . 1 . . . . . 844 LEU HD12 . 28051 2 223 . 2 . 2 136 136 LEU HD13 H 1 1.018 0.000 . 1 . . . . . 844 LEU HD13 . 28051 2 224 . 2 . 2 136 136 LEU CD1 C 13 22.558 0.000 . 1 . . . . . 844 LEU CD1 . 28051 2 225 . 2 . 2 139 139 ILE HD11 H 1 0.846 0.000 . 1 . . . . . 847 ILE HD11 . 28051 2 226 . 2 . 2 139 139 ILE HD12 H 1 0.846 0.000 . 1 . . . . . 847 ILE HD12 . 28051 2 227 . 2 . 2 139 139 ILE HD13 H 1 0.846 0.000 . 1 . . . . . 847 ILE HD13 . 28051 2 228 . 2 . 2 139 139 ILE CD1 C 13 12.763 0.000 . 1 . . . . . 847 ILE CD1 . 28051 2 229 . 2 . 2 142 142 VAL HG11 H 1 0.958 0.000 . 1 . . . . . 850 VAL HG11 . 28051 2 230 . 2 . 2 142 142 VAL HG12 H 1 0.958 0.000 . 1 . . . . . 850 VAL HG12 . 28051 2 231 . 2 . 2 142 142 VAL HG13 H 1 0.958 0.000 . 1 . . . . . 850 VAL HG13 . 28051 2 232 . 2 . 2 142 142 VAL HG21 H 1 1.076 0.000 . 1 . . . . . 850 VAL HG21 . 28051 2 233 . 2 . 2 142 142 VAL HG22 H 1 1.076 0.000 . 1 . . . . . 850 VAL HG22 . 28051 2 234 . 2 . 2 142 142 VAL HG23 H 1 1.076 0.000 . 1 . . . . . 850 VAL HG23 . 28051 2 235 . 2 . 2 142 142 VAL CG1 C 13 21.001 0.000 . 1 . . . . . 850 VAL CG1 . 28051 2 236 . 2 . 2 142 142 VAL CG2 C 13 22.937 0.000 . 1 . . . . . 850 VAL CG2 . 28051 2 237 . 2 . 2 143 143 ILE HD11 H 1 0.135 0.000 . 1 . . . . . 851 ILE HD11 . 28051 2 238 . 2 . 2 143 143 ILE HD12 H 1 0.135 0.000 . 1 . . . . . 851 ILE HD12 . 28051 2 239 . 2 . 2 143 143 ILE HD13 H 1 0.135 0.000 . 1 . . . . . 851 ILE HD13 . 28051 2 240 . 2 . 2 143 143 ILE CD1 C 13 12.545 0.000 . 1 . . . . . 851 ILE CD1 . 28051 2 241 . 2 . 2 144 144 LEU HD11 H 1 0.883 0.000 . 1 . . . . . 852 LEU HD11 . 28051 2 242 . 2 . 2 144 144 LEU HD12 H 1 0.883 0.000 . 1 . . . . . 852 LEU HD12 . 28051 2 243 . 2 . 2 144 144 LEU HD13 H 1 0.883 0.000 . 1 . . . . . 852 LEU HD13 . 28051 2 244 . 2 . 2 144 144 LEU HD21 H 1 0.849 0.000 . 1 . . . . . 852 LEU HD21 . 28051 2 245 . 2 . 2 144 144 LEU HD22 H 1 0.849 0.000 . 1 . . . . . 852 LEU HD22 . 28051 2 246 . 2 . 2 144 144 LEU HD23 H 1 0.849 0.000 . 1 . . . . . 852 LEU HD23 . 28051 2 247 . 2 . 2 144 144 LEU CD1 C 13 25.021 0.000 . 1 . . . . . 852 LEU CD1 . 28051 2 248 . 2 . 2 144 144 LEU CD2 C 13 25.487 0.000 . 1 . . . . . 852 LEU CD2 . 28051 2 249 . 2 . 2 151 151 LEU HD11 H 1 0.871 0.000 . 1 . . . . . 859 LEU HD11 . 28051 2 250 . 2 . 2 151 151 LEU HD12 H 1 0.871 0.000 . 1 . . . . . 859 LEU HD12 . 28051 2 251 . 2 . 2 151 151 LEU HD13 H 1 0.871 0.000 . 1 . . . . . 859 LEU HD13 . 28051 2 252 . 2 . 2 151 151 LEU HD21 H 1 0.796 0.000 . 1 . . . . . 859 LEU HD21 . 28051 2 253 . 2 . 2 151 151 LEU HD22 H 1 0.796 0.000 . 1 . . . . . 859 LEU HD22 . 28051 2 254 . 2 . 2 151 151 LEU HD23 H 1 0.796 0.000 . 1 . . . . . 859 LEU HD23 . 28051 2 255 . 2 . 2 151 151 LEU CD1 C 13 25.152 0.000 . 1 . . . . . 859 LEU CD1 . 28051 2 256 . 2 . 2 151 151 LEU CD2 C 13 22.505 0.000 . 1 . . . . . 859 LEU CD2 . 28051 2 257 . 2 . 2 158 158 VAL HG11 H 1 0.976 0.000 . 1 . . . . . 866 VAL HG11 . 28051 2 258 . 2 . 2 158 158 VAL HG12 H 1 0.976 0.000 . 1 . . . . . 866 VAL HG12 . 28051 2 259 . 2 . 2 158 158 VAL HG13 H 1 0.976 0.000 . 1 . . . . . 866 VAL HG13 . 28051 2 260 . 2 . 2 158 158 VAL HG21 H 1 0.860 0.000 . 1 . . . . . 866 VAL HG21 . 28051 2 261 . 2 . 2 158 158 VAL HG22 H 1 0.860 0.000 . 1 . . . . . 866 VAL HG22 . 28051 2 262 . 2 . 2 158 158 VAL HG23 H 1 0.860 0.000 . 1 . . . . . 866 VAL HG23 . 28051 2 263 . 2 . 2 158 158 VAL CG1 C 13 22.341 0.000 . 1 . . . . . 866 VAL CG1 . 28051 2 264 . 2 . 2 158 158 VAL CG2 C 13 21.646 0.000 . 1 . . . . . 866 VAL CG2 . 28051 2 265 . 2 . 2 159 159 ILE HD11 H 1 0.831 0.000 . 1 . . . . . 867 ILE HD11 . 28051 2 266 . 2 . 2 159 159 ILE HD12 H 1 0.831 0.000 . 1 . . . . . 867 ILE HD12 . 28051 2 267 . 2 . 2 159 159 ILE HD13 H 1 0.831 0.000 . 1 . . . . . 867 ILE HD13 . 28051 2 268 . 2 . 2 159 159 ILE CD1 C 13 14.576 0.000 . 1 . . . . . 867 ILE CD1 . 28051 2 269 . 2 . 2 161 161 ILE HD11 H 1 0.777 0.000 . 1 . . . . . 869 ILE HD11 . 28051 2 270 . 2 . 2 161 161 ILE HD12 H 1 0.777 0.000 . 1 . . . . . 869 ILE HD12 . 28051 2 271 . 2 . 2 161 161 ILE HD13 H 1 0.777 0.000 . 1 . . . . . 869 ILE HD13 . 28051 2 272 . 2 . 2 161 161 ILE CD1 C 13 13.144 0.000 . 1 . . . . . 869 ILE CD1 . 28051 2 273 . 2 . 2 163 163 LEU HD11 H 1 0.713 0.000 . 1 . . . . . 871 LEU HD11 . 28051 2 274 . 2 . 2 163 163 LEU HD12 H 1 0.713 0.000 . 1 . . . . . 871 LEU HD12 . 28051 2 275 . 2 . 2 163 163 LEU HD13 H 1 0.713 0.000 . 1 . . . . . 871 LEU HD13 . 28051 2 276 . 2 . 2 163 163 LEU HD21 H 1 0.752 0.000 . 1 . . . . . 871 LEU HD21 . 28051 2 277 . 2 . 2 163 163 LEU HD22 H 1 0.752 0.000 . 1 . . . . . 871 LEU HD22 . 28051 2 278 . 2 . 2 163 163 LEU HD23 H 1 0.752 0.000 . 1 . . . . . 871 LEU HD23 . 28051 2 279 . 2 . 2 163 163 LEU CD1 C 13 23.862 0.000 . 1 . . . . . 871 LEU CD1 . 28051 2 280 . 2 . 2 163 163 LEU CD2 C 13 24.263 0.000 . 1 . . . . . 871 LEU CD2 . 28051 2 281 . 2 . 2 170 170 VAL HG11 H 1 1.046 0.000 . 1 . . . . . 878 VAL HG11 . 28051 2 282 . 2 . 2 170 170 VAL HG12 H 1 1.046 0.000 . 1 . . . . . 878 VAL HG12 . 28051 2 283 . 2 . 2 170 170 VAL HG13 H 1 1.046 0.000 . 1 . . . . . 878 VAL HG13 . 28051 2 284 . 2 . 2 170 170 VAL HG21 H 1 0.939 0.000 . 1 . . . . . 878 VAL HG21 . 28051 2 285 . 2 . 2 170 170 VAL HG22 H 1 0.939 0.000 . 1 . . . . . 878 VAL HG22 . 28051 2 286 . 2 . 2 170 170 VAL HG23 H 1 0.939 0.000 . 1 . . . . . 878 VAL HG23 . 28051 2 287 . 2 . 2 170 170 VAL CG1 C 13 21.649 0.000 . 1 . . . . . 878 VAL CG1 . 28051 2 288 . 2 . 2 170 170 VAL CG2 C 13 21.669 0.000 . 1 . . . . . 878 VAL CG2 . 28051 2 289 . 2 . 2 173 173 VAL HG11 H 1 0.929 0.000 . 1 . . . . . 881 VAL HG11 . 28051 2 290 . 2 . 2 173 173 VAL HG12 H 1 0.929 0.000 . 1 . . . . . 881 VAL HG12 . 28051 2 291 . 2 . 2 173 173 VAL HG13 H 1 0.929 0.000 . 1 . . . . . 881 VAL HG13 . 28051 2 292 . 2 . 2 173 173 VAL HG21 H 1 0.967 0.000 . 1 . . . . . 881 VAL HG21 . 28051 2 293 . 2 . 2 173 173 VAL HG22 H 1 0.967 0.000 . 1 . . . . . 881 VAL HG22 . 28051 2 294 . 2 . 2 173 173 VAL HG23 H 1 0.967 0.000 . 1 . . . . . 881 VAL HG23 . 28051 2 295 . 2 . 2 173 173 VAL CG1 C 13 21.575 0.000 . 1 . . . . . 881 VAL CG1 . 28051 2 296 . 2 . 2 173 173 VAL CG2 C 13 20.962 0.000 . 1 . . . . . 881 VAL CG2 . 28051 2 stop_ save_