data_28049 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ILVM methyl assignments for Pyrococcus furiosus Rad50 NBD (L828A and D829A mutants) with unlabeled Mre11 ; _BMRB_accession_number 28049 _BMRB_flat_file_name bmr28049.str _Entry_type original _Submission_date 2019-11-26 _Accession_date 2019-11-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Rad50 mutant chemical shifts' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boswell Zachary K. . 2 Canny Marella D. . 3 Buschmann Tanner A. . 4 Sang Julie . . 5 Latham Michael P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 137 "13C chemical shifts" 138 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-27 update BMRB 'update entry citation' 2020-02-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 28051 'Rad50-Mre11 (L828A mutant)' stop_ _Original_release_date 2019-11-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31889185 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Boswell Zachary K. . 2 Canny Marella D. . 3 Buschmann Tanner A. . 4 Sang Julie . . 5 Latham Michael P. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 48 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2457 _Page_last 2472 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rad50-Mre11 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Rad50NBD, subunit A' $Pf_Rad50_NBD_A 'Rad50NBD, subunit B' $Pf_Rad50_NBD_B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pf_Rad50_NBD_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pf_Rad50_NBD_A _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA DSB repair; ABC ATPase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 199 _Mol_residue_sequence ; AMGSMKLERVTVKNFRSHSD TVVEFKEGINLIIGQNGSGK SSLLDAILVGLYWPLRIKDI KKDEFTKVGARDTYIDLIFE KDGTKYRITRRFLKGYSSGE IHAMKRLVGNEWKHVTEPSS KAISAFMEKLIPYNIFLNAI YIRQGQIDAILESDEAREKV VREVLNLDKFETAYKKLSEL KKTINNRIKEYRDILARTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 ALA 2 -2 MET 3 -1 GLY 4 0 SER 5 1 MET 6 2 LYS 7 3 LEU 8 4 GLU 9 5 ARG 10 6 VAL 11 7 THR 12 8 VAL 13 9 LYS 14 10 ASN 15 11 PHE 16 12 ARG 17 13 SER 18 14 HIS 19 15 SER 20 16 ASP 21 17 THR 22 18 VAL 23 19 VAL 24 20 GLU 25 21 PHE 26 22 LYS 27 23 GLU 28 24 GLY 29 25 ILE 30 26 ASN 31 27 LEU 32 28 ILE 33 29 ILE 34 30 GLY 35 31 GLN 36 32 ASN 37 33 GLY 38 34 SER 39 35 GLY 40 36 LYS 41 37 SER 42 38 SER 43 39 LEU 44 40 LEU 45 41 ASP 46 42 ALA 47 43 ILE 48 44 LEU 49 45 VAL 50 46 GLY 51 47 LEU 52 48 TYR 53 49 TRP 54 50 PRO 55 51 LEU 56 52 ARG 57 53 ILE 58 54 LYS 59 55 ASP 60 56 ILE 61 57 LYS 62 58 LYS 63 59 ASP 64 60 GLU 65 61 PHE 66 62 THR 67 63 LYS 68 64 VAL 69 65 GLY 70 66 ALA 71 67 ARG 72 68 ASP 73 69 THR 74 70 TYR 75 71 ILE 76 72 ASP 77 73 LEU 78 74 ILE 79 75 PHE 80 76 GLU 81 77 LYS 82 78 ASP 83 79 GLY 84 80 THR 85 81 LYS 86 82 TYR 87 83 ARG 88 84 ILE 89 85 THR 90 86 ARG 91 87 ARG 92 88 PHE 93 89 LEU 94 90 LYS 95 91 GLY 96 92 TYR 97 93 SER 98 94 SER 99 95 GLY 100 96 GLU 101 97 ILE 102 98 HIS 103 99 ALA 104 100 MET 105 101 LYS 106 102 ARG 107 103 LEU 108 104 VAL 109 105 GLY 110 106 ASN 111 107 GLU 112 108 TRP 113 109 LYS 114 110 HIS 115 111 VAL 116 112 THR 117 113 GLU 118 114 PRO 119 115 SER 120 116 SER 121 117 LYS 122 118 ALA 123 119 ILE 124 120 SER 125 121 ALA 126 122 PHE 127 123 MET 128 124 GLU 129 125 LYS 130 126 LEU 131 127 ILE 132 128 PRO 133 129 TYR 134 130 ASN 135 131 ILE 136 132 PHE 137 133 LEU 138 134 ASN 139 135 ALA 140 136 ILE 141 137 TYR 142 138 ILE 143 139 ARG 144 140 GLN 145 141 GLY 146 142 GLN 147 143 ILE 148 144 ASP 149 145 ALA 150 146 ILE 151 147 LEU 152 148 GLU 153 149 SER 154 150 ASP 155 151 GLU 156 152 ALA 157 153 ARG 158 154 GLU 159 155 LYS 160 156 VAL 161 157 VAL 162 158 ARG 163 159 GLU 164 160 VAL 165 161 LEU 166 162 ASN 167 163 LEU 168 164 ASP 169 165 LYS 170 166 PHE 171 167 GLU 172 168 THR 173 169 ALA 174 170 TYR 175 171 LYS 176 172 LYS 177 173 LEU 178 174 SER 179 175 GLU 180 176 LEU 181 177 LYS 182 178 LYS 183 179 THR 184 180 ILE 185 181 ASN 186 182 ASN 187 183 ARG 188 184 ILE 189 185 LYS 190 186 GLU 191 187 TYR 192 188 ARG 193 189 ASP 194 190 ILE 195 191 LEU 196 192 ALA 197 193 ARG 198 194 THR 199 195 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_Pf_Rad50_NBD_B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pf_Rad50_NBD_B _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA DSB repair; ABC ATPase' stop_ _Details . _Residue_count 174 _Mol_residue_sequence ; RERVKKEIKDLEKAKDFTEE LIEKVKKYKALAREAALSKI GELASEIFAEFTEGKYSEVV VRAEENKVRLFVVWEGKERP LTFLSGGERIALGLAFRLAM SLYLAGEISLLILDEPTPYL AEERRRKLITIMERYLKKIP QVILVSHDEELKDAADHVIR ISLENGSSKVEVVS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 709 ARG 2 710 GLU 3 711 ARG 4 712 VAL 5 713 LYS 6 714 LYS 7 715 GLU 8 716 ILE 9 717 LYS 10 718 ASP 11 719 LEU 12 720 GLU 13 721 LYS 14 722 ALA 15 723 LYS 16 724 ASP 17 725 PHE 18 726 THR 19 727 GLU 20 728 GLU 21 729 LEU 22 730 ILE 23 731 GLU 24 732 LYS 25 733 VAL 26 734 LYS 27 735 LYS 28 736 TYR 29 737 LYS 30 738 ALA 31 739 LEU 32 740 ALA 33 741 ARG 34 742 GLU 35 743 ALA 36 744 ALA 37 745 LEU 38 746 SER 39 747 LYS 40 748 ILE 41 749 GLY 42 750 GLU 43 751 LEU 44 752 ALA 45 753 SER 46 754 GLU 47 755 ILE 48 756 PHE 49 757 ALA 50 758 GLU 51 759 PHE 52 760 THR 53 761 GLU 54 762 GLY 55 763 LYS 56 764 TYR 57 765 SER 58 766 GLU 59 767 VAL 60 768 VAL 61 769 VAL 62 770 ARG 63 771 ALA 64 772 GLU 65 773 GLU 66 774 ASN 67 775 LYS 68 776 VAL 69 777 ARG 70 778 LEU 71 779 PHE 72 780 VAL 73 781 VAL 74 782 TRP 75 783 GLU 76 784 GLY 77 785 LYS 78 786 GLU 79 787 ARG 80 788 PRO 81 789 LEU 82 790 THR 83 791 PHE 84 792 LEU 85 793 SER 86 794 GLY 87 795 GLY 88 796 GLU 89 797 ARG 90 798 ILE 91 799 ALA 92 800 LEU 93 801 GLY 94 802 LEU 95 803 ALA 96 804 PHE 97 805 ARG 98 806 LEU 99 807 ALA 100 808 MET 101 809 SER 102 810 LEU 103 811 TYR 104 812 LEU 105 813 ALA 106 814 GLY 107 815 GLU 108 816 ILE 109 817 SER 110 818 LEU 111 819 LEU 112 820 ILE 113 821 LEU 114 822 ASP 115 823 GLU 116 824 PRO 117 825 THR 118 826 PRO 119 827 TYR 120 828 LEU 121 829 ALA 122 830 GLU 123 831 GLU 124 832 ARG 125 833 ARG 126 834 ARG 127 835 LYS 128 836 LEU 129 837 ILE 130 838 THR 131 839 ILE 132 840 MET 133 841 GLU 134 842 ARG 135 843 TYR 136 844 LEU 137 845 LYS 138 846 LYS 139 847 ILE 140 848 PRO 141 849 GLN 142 850 VAL 143 851 ILE 144 852 LEU 145 853 VAL 146 854 SER 147 855 HIS 148 856 ASP 149 857 GLU 150 858 GLU 151 859 LEU 152 860 LYS 153 861 ASP 154 862 ALA 155 863 ALA 156 864 ASP 157 865 HIS 158 866 VAL 159 867 ILE 160 868 ARG 161 869 ILE 162 870 SER 163 871 LEU 164 872 GLU 165 873 ASN 166 874 GLY 167 875 SER 168 876 SER 169 877 LYS 170 878 VAL 171 879 GLU 172 880 VAL 173 881 VAL 174 882 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pf_Rad50_NBD_A 'E. coli' 562 Bacteria . Escherichia coli $Pf_Rad50_NBD_B 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Pf_Rad50_NBD_A 'recombinant technology' . Escherichia coli . pRSET $Pf_Rad50_NBD_B 'recombinant technology' . Escherichia coli . pRSET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Pf_Rad50_NBD_A 0.5 mM 0.4 0.6 '[U-2H; 13CH3 ILVM]' $Pf_Rad50_NBD_B 0.5 mM 0.4 0.6 '[U-2H; 13CH3 ILVM]' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio 'Pf Rad50 NBD' C 13 'methyl carbon' ppm 17.877 internal direct . . . 1 'Pf Rad50 NBD' H 1 'methyl protons' ppm 2.181 internal direct . . . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Rad50NBD, subunit A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -2 2 MET HE H 2.181 0.000 1 2 -2 2 MET CE C 17.877 0.000 1 3 1 5 MET HE H 1.558 0.000 1 4 1 5 MET CE C 17.957 0.000 1 5 3 7 LEU HD1 H 0.596 0.000 1 6 3 7 LEU HD2 H 0.681 0.000 1 7 3 7 LEU CD1 C 25.133 0.000 1 8 3 7 LEU CD2 C 23.173 0.000 1 9 6 10 VAL HG1 H 0.883 0.000 1 10 6 10 VAL HG2 H 0.949 0.000 1 11 6 10 VAL CG1 C 19.973 0.000 1 12 6 10 VAL CG2 C 21.116 0.000 1 13 8 12 VAL HG1 H 0.896 0.000 1 14 8 12 VAL HG2 H 0.717 0.000 1 15 8 12 VAL CG1 C 22.802 0.000 1 16 8 12 VAL CG2 C 21.661 0.000 1 17 19 23 VAL HG1 H 0.282 0.000 1 18 19 23 VAL HG2 H 0.683 0.000 1 19 19 23 VAL CG1 C 22.040 0.000 1 20 19 23 VAL CG2 C 21.964 0.000 1 21 25 29 ILE HD1 H 0.927 0.000 1 22 25 29 ILE CD1 C 14.187 0.000 1 23 27 31 LEU HD1 H 0.828 0.000 1 24 27 31 LEU HD2 H 0.749 0.000 1 25 27 31 LEU CD1 C 24.019 0.000 1 26 27 31 LEU CD2 C 27.110 0.000 1 27 28 32 ILE HD1 H 0.903 0.000 1 28 28 32 ILE CD1 C 13.048 0.000 1 29 29 33 ILE HD1 H 0.770 0.000 1 30 29 33 ILE CD1 C 14.144 0.000 1 31 39 43 LEU HD1 H 0.847 0.000 1 32 39 43 LEU HD2 H 0.692 0.000 1 33 39 43 LEU CD1 C 25.454 0.000 1 34 39 43 LEU CD2 C 23.615 0.000 1 35 40 44 LEU HD1 H 0.706 0.000 1 36 40 44 LEU HD2 H 0.991 0.000 1 37 40 44 LEU CD1 C 21.812 0.000 1 38 40 44 LEU CD2 C 22.719 0.000 1 39 43 47 ILE HD1 H 0.789 0.000 1 40 43 47 ILE CD1 C 13.245 0.000 1 41 44 48 LEU HD1 H 0.800 0.000 1 42 44 48 LEU HD2 H 0.741 0.000 1 43 44 48 LEU CD1 C 23.697 0.000 1 44 44 48 LEU CD2 C 24.874 0.000 1 45 45 49 VAL HG1 H 0.645 0.000 1 46 45 49 VAL HG2 H 1.057 0.000 1 47 45 49 VAL CG1 C 21.538 0.000 1 48 45 49 VAL CG2 C 23.341 0.000 1 49 47 51 LEU HD1 H -0.152 0.000 1 50 47 51 LEU HD2 H -0.115 0.000 1 51 47 51 LEU CD1 C 25.940 0.000 1 52 47 51 LEU CD2 C 22.635 0.000 1 53 51 55 LEU HD1 H 0.600 0.000 1 54 51 55 LEU HD2 H 0.619 0.000 1 55 51 55 LEU CD1 C 23.100 0.000 1 56 51 55 LEU CD2 C 25.030 0.000 1 57 53 57 ILE HD1 H 0.858 0.000 1 58 53 57 ILE CD1 C 13.288 0.000 1 59 56 60 ILE HD1 H 0.922 0.000 1 60 56 60 ILE CD1 C 13.189 0.000 1 61 71 75 ILE HD1 H 0.570 0.000 1 62 71 75 ILE CD1 C 13.956 0.000 1 63 73 77 LEU HD1 H 0.936 0.000 1 64 73 77 LEU HD2 H 0.831 0.000 1 65 73 77 LEU CD1 C 25.904 0.000 1 66 73 77 LEU CD2 C 27.081 0.000 1 67 84 88 ILE HD1 H 1.159 0.000 1 68 84 88 ILE CD1 C 15.181 0.000 1 69 100 104 MET HE H 1.998 0.000 1 70 100 104 MET CE C 20.565 0.000 1 71 103 107 LEU HD1 H -0.619 0.000 1 72 103 107 LEU HD2 H 0.356 0.000 1 73 103 107 LEU CD1 C 20.670 0.000 1 74 103 107 LEU CD2 C 25.594 0.000 1 75 111 115 VAL HG1 H 0.709 0.000 1 76 111 115 VAL HG2 H 0.695 0.000 1 77 111 115 VAL CG1 C 21.154 0.000 1 78 111 115 VAL CG2 C 21.399 0.000 1 79 119 123 ILE HD1 H 0.732 0.000 1 80 119 123 ILE CD1 C 15.066 0.000 1 81 123 127 MET HE H 1.605 0.000 1 82 123 127 MET CE C 16.489 0.000 1 83 126 130 LEU HD1 H 0.812 0.000 1 84 126 130 LEU HD2 H 0.749 0.000 1 85 126 130 LEU CD1 C 24.604 0.000 1 86 126 130 LEU CD2 C 24.302 0.000 1 87 127 131 ILE HD1 H 0.901 0.000 1 88 127 131 ILE CD1 C 14.336 0.000 1 89 131 135 ILE HD1 H 0.832 0.000 1 90 131 135 ILE CD1 C 10.296 0.000 1 91 133 137 LEU HD1 H 0.827 0.000 1 92 133 137 LEU HD2 H 0.689 0.000 1 93 133 137 LEU CD1 C 24.072 0.000 1 94 133 137 LEU CD2 C 24.326 0.000 1 95 136 140 ILE HD1 H 0.767 0.000 1 96 136 140 ILE CD1 C 13.526 0.000 1 97 138 142 ILE HD1 H 0.697 0.000 1 98 138 142 ILE CD1 C 11.938 0.000 1 99 143 147 ILE HD1 H 0.843 0.000 1 100 143 147 ILE CD1 C 12.640 0.000 1 101 146 150 ILE HD1 H 1.056 0.000 1 102 146 150 ILE CD1 C 15.277 0.000 1 103 147 151 LEU HD1 H 0.865 0.000 1 104 147 151 LEU HD2 H 0.707 0.000 1 105 147 151 LEU CD1 C 25.033 0.000 1 106 147 151 LEU CD2 C 22.107 0.000 1 107 156 160 VAL HG1 H 1.206 0.000 1 108 156 160 VAL CG1 C 23.340 0.000 1 109 157 161 VAL CG1 C 23.335 0.000 1 110 160 164 VAL HG1 H 1.081 0.000 1 111 160 164 VAL HG2 H 1.010 0.000 1 112 160 164 VAL CG1 C 23.417 0.000 1 113 160 164 VAL CG2 C 23.396 0.000 1 114 161 165 LEU HD1 H 0.713 0.000 1 115 161 165 LEU HD2 H 0.925 0.000 1 116 161 165 LEU CD1 C 25.907 0.000 1 117 161 165 LEU CD2 C 22.378 0.000 1 118 163 167 LEU HD1 H 0.865 0.000 1 119 163 167 LEU CD1 C 22.381 0.000 1 120 176 180 LEU HD1 H 0.800 0.000 1 121 176 180 LEU HD2 H 0.961 0.000 1 122 176 180 LEU CD1 C 25.827 0.000 1 123 176 180 LEU CD2 C 27.303 0.000 1 124 180 184 ILE HD1 H 0.785 0.000 1 125 180 184 ILE CD1 C 14.543 0.000 1 126 190 194 ILE HD1 H 0.895 0.000 1 127 190 194 ILE CD1 C 14.625 0.000 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Rad50NBD, subunit B' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 712 4 VAL HG1 H 0.931 0.000 1 2 712 4 VAL CG1 C 22.375 0.000 1 3 716 8 ILE HD1 H 0.879 0.000 1 4 716 8 ILE CD1 C 13.882 0.000 1 5 719 11 LEU HD1 H 0.977 0.000 1 6 719 11 LEU HD2 H 0.920 0.000 1 7 719 11 LEU CD1 C 23.148 0.000 1 8 719 11 LEU CD2 C 23.995 0.000 1 9 729 21 LEU HD2 H 1.263 0.000 1 10 729 21 LEU CD2 C 24.498 0.000 1 11 730 22 ILE HD1 H 0.765 0.000 1 12 730 22 ILE CD1 C 13.654 0.000 1 13 733 25 VAL HG1 H 1.305 0.000 1 14 733 25 VAL CG1 C 23.462 0.000 1 15 745 37 LEU HD1 H 0.900 0.000 1 16 745 37 LEU HD2 H 0.831 0.000 1 17 745 37 LEU CD1 C 26.522 0.000 1 18 745 37 LEU CD2 C 22.119 0.000 1 19 748 40 ILE HD1 H 0.430 0.000 1 20 748 40 ILE CD1 C 14.436 0.000 1 21 751 43 LEU HD1 H 1.042 0.000 1 22 751 43 LEU HD2 H 1.014 0.000 1 23 751 43 LEU CD1 C 25.626 0.000 1 24 751 43 LEU CD2 C 22.484 0.000 1 25 755 47 ILE HD1 H 0.903 0.000 1 26 755 47 ILE CD1 C 13.080 0.000 1 27 767 59 VAL HG1 H 0.750 0.000 1 28 767 59 VAL HG2 H 0.778 0.000 1 29 767 59 VAL CG1 C 21.321 0.000 1 30 767 59 VAL CG2 C 21.729 0.000 1 31 768 60 VAL HG1 H 0.847 0.000 1 32 768 60 VAL HG2 H 0.797 0.000 1 33 768 60 VAL CG1 C 20.671 0.000 1 34 768 60 VAL CG2 C 20.712 0.000 1 35 769 61 VAL HG1 H 0.912 0.000 1 36 769 61 VAL HG2 H 0.903 0.000 1 37 769 61 VAL CG1 C 22.748 0.000 1 38 769 61 VAL CG2 C 21.356 0.000 1 39 776 68 VAL HG1 H 0.778 0.000 1 40 776 68 VAL HG2 H 1.018 0.000 1 41 776 68 VAL CG1 C 21.683 0.000 1 42 776 68 VAL CG2 C 22.120 0.000 1 43 778 70 LEU HD1 H 0.260 0.000 1 44 778 70 LEU HD2 H 0.311 0.000 1 45 778 70 LEU CD1 C 24.732 0.000 1 46 778 70 LEU CD2 C 24.228 0.000 1 47 780 72 VAL HG1 H 0.779 0.000 1 48 780 72 VAL HG2 H 0.781 0.000 1 49 780 72 VAL CG1 C 22.244 0.000 1 50 780 72 VAL CG2 C 20.082 0.000 1 51 781 73 VAL HG1 H 0.777 0.000 1 52 781 73 VAL HG2 H 0.781 0.000 1 53 781 73 VAL CG1 C 20.914 0.000 1 54 781 73 VAL CG2 C 22.184 0.000 1 55 789 81 LEU HD1 H 0.771 0.000 1 56 789 81 LEU HD2 H 0.687 0.000 1 57 789 81 LEU CD1 C 25.252 0.000 1 58 789 81 LEU CD2 C 24.261 0.000 1 59 792 84 LEU HD1 H 0.785 0.000 1 60 792 84 LEU HD2 H 0.706 0.000 1 61 792 84 LEU CD1 C 26.539 0.000 1 62 792 84 LEU CD2 C 23.292 0.000 1 63 798 90 ILE HD1 H 0.912 0.000 1 64 798 90 ILE CD1 C 13.133 0.000 1 65 800 92 LEU HD1 H 0.061 0.000 1 66 800 92 LEU HD2 H 0.312 0.000 1 67 800 92 LEU CD1 C 22.181 0.000 1 68 800 92 LEU CD2 C 25.989 0.000 1 69 802 94 LEU HD1 H 0.838 0.000 1 70 802 94 LEU HD2 H 0.911 0.000 1 71 802 94 LEU CD1 C 24.975 0.000 1 72 802 94 LEU CD2 C 24.049 0.000 1 73 806 98 LEU HD1 H 0.959 0.000 1 74 806 98 LEU HD2 H 0.982 0.000 1 75 806 98 LEU CD1 C 25.385 0.000 1 76 806 98 LEU CD2 C 23.409 0.000 1 77 808 100 MET HE H 1.893 0.000 1 78 808 100 MET CE C 18.234 0.000 1 79 810 102 LEU HD1 H 0.939 0.000 1 80 810 102 LEU HD2 H 0.928 0.000 1 81 810 102 LEU CD1 C 23.935 0.000 1 82 810 102 LEU CD2 C 25.295 0.000 1 83 812 104 LEU HD1 H 0.936 0.000 1 84 812 104 LEU HD2 H 1.020 0.000 1 85 812 104 LEU CD1 C 25.832 0.000 1 86 812 104 LEU CD2 C 23.339 0.000 1 87 816 108 ILE HD1 H 0.705 0.000 1 88 816 108 ILE CD1 C 13.334 0.000 1 89 818 110 LEU HD2 H 0.778 0.000 1 90 818 110 LEU CD2 C 26.426 0.000 1 91 819 111 LEU HD1 H 1.078 0.000 1 92 819 111 LEU HD2 H 1.004 0.000 1 93 819 111 LEU CD1 C 24.252 0.000 1 94 819 111 LEU CD2 C 26.119 0.000 1 95 820 112 ILE HD1 H 0.644 0.000 1 96 820 112 ILE CD1 C 13.267 0.000 1 97 821 113 LEU HD1 H 0.914 0.000 1 98 821 113 LEU HD2 H 0.851 0.000 1 99 821 113 LEU CD1 C 26.143 0.000 1 100 821 113 LEU CD2 C 25.572 0.000 1 101 836 128 LEU HD1 H 0.794 0.000 1 102 836 128 LEU HD2 H 0.886 0.000 1 103 836 128 LEU CD1 C 22.792 0.000 1 104 836 128 LEU CD2 C 25.544 0.000 1 105 837 129 ILE HD1 H 0.856 0.000 1 106 837 129 ILE CD1 C 13.418 0.000 1 107 839 131 ILE HD1 H 0.467 0.000 1 108 839 131 ILE CD1 C 13.550 0.000 1 109 840 132 MET HE H 1.991 0.000 1 110 840 132 MET CE C 16.841 0.000 1 111 844 136 LEU HD1 H 1.018 0.000 1 112 844 136 LEU CD1 C 22.539 0.000 1 113 847 139 ILE HD1 H 0.857 0.000 1 114 847 139 ILE CD1 C 12.784 0.000 1 115 850 142 VAL HG1 H 0.948 0.000 1 116 850 142 VAL HG2 H 1.078 0.000 1 117 850 142 VAL CG1 C 21.039 0.000 1 118 850 142 VAL CG2 C 22.965 0.000 1 119 851 143 ILE HD1 H 0.131 0.000 1 120 851 143 ILE CD1 C 12.605 0.000 1 121 852 144 LEU HD1 H 0.859 0.000 1 122 852 144 LEU HD2 H 0.850 0.000 1 123 852 144 LEU CD1 C 25.173 0.000 1 124 852 144 LEU CD2 C 25.511 0.000 1 125 859 151 LEU HD1 H 0.865 0.000 1 126 859 151 LEU HD2 H 0.725 0.000 1 127 859 151 LEU CD1 C 25.133 0.000 1 128 859 151 LEU CD2 C 22.270 0.000 1 129 866 158 VAL HG1 H 0.976 0.000 1 130 866 158 VAL HG2 H 0.858 0.000 1 131 866 158 VAL CG1 C 22.348 0.000 1 132 866 158 VAL CG2 C 21.693 0.000 1 133 867 159 ILE HD1 H 0.825 0.000 1 134 867 159 ILE CD1 C 14.639 0.000 1 135 869 161 ILE HD1 H 0.772 0.000 1 136 869 161 ILE CD1 C 13.134 0.000 1 137 871 163 LEU HD1 H 0.713 0.000 1 138 871 163 LEU HD2 H 0.750 0.000 1 139 871 163 LEU CD1 C 23.894 0.000 1 140 871 163 LEU CD2 C 24.257 0.000 1 141 878 170 VAL HG1 H 1.048 0.000 1 142 878 170 VAL HG2 H 0.938 0.000 1 143 878 170 VAL CG1 C 21.680 0.000 1 144 878 170 VAL CG2 C 21.698 0.000 1 145 881 173 VAL HG1 H 0.924 0.000 1 146 881 173 VAL HG2 H 0.970 0.000 1 147 881 173 VAL CG1 C 21.531 0.000 1 148 881 173 VAL CG2 C 21.020 0.000 1 stop_ save_