################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34389 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34389 1 2 '2D 1H-13C HSQC' . . . 34389 1 3 '2D DQF-COSY' . . . 34389 1 4 '2D 1H-1H NOESY' . . . 34389 1 5 '2D DQF-COSY' . . . 34389 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DG H1' H 1 5.928 0.013 . 1 . . 2867 . A 1 DG H1' . 34389 1 2 . 1 1 1 1 DG H2' H 1 2.728 . . 1 . . 2876 . A 1 DG H2' . 34389 1 3 . 1 1 1 1 DG H2'' H 1 2.514 0.001 . 1 . . 2875 . A 1 DG H2'' . 34389 1 4 . 1 1 1 1 DG H3' H 1 4.789 0.008 . 1 . . 3044 . A 1 DG H3' . 34389 1 5 . 1 1 1 1 DG H8 H 1 7.899 0.004 . 1 . . 2866 . A 1 DG H8 . 34389 1 6 . 1 1 2 2 DC H1' H 1 5.612 0.005 . 1 . . 2851 . A 2 DC H1' . 34389 1 7 . 1 1 2 2 DC H2' H 1 1.946 0.009 . 1 . . 2853 . A 2 DC H2' . 34389 1 8 . 1 1 2 2 DC H2'' H 1 2.289 0.015 . 1 . . 2854 . A 2 DC H2'' . 34389 1 9 . 1 1 2 2 DC H5 H 1 5.317 0.009 . 1 . . 2856 . A 2 DC H5 . 34389 1 10 . 1 1 2 2 DC H6 H 1 7.280 0.012 . 1 . . 2855 . A 2 DC H6 . 34389 1 11 . 1 1 2 2 DC H41 H 1 8.317 0.012 . 1 . . 2864 . A 2 DC H41 . 34389 1 12 . 1 1 2 2 DC H42 H 1 6.435 0.011 . 1 . . 2865 . A 2 DC H42 . 34389 1 13 . 1 1 3 3 DG H1 H 1 12.820 0.014 . 1 . . 2905 . A 3 DG H1 . 34389 1 14 . 1 1 3 3 DG H1' H 1 5.900 0.008 . 1 . . 2849 . A 3 DG H1' . 34389 1 15 . 1 1 3 3 DG H2' H 1 2.318 0.006 . 1 . . 2848 . A 3 DG H2' . 34389 1 16 . 1 1 3 3 DG H2'' H 1 2.534 0.007 . 1 . . 2847 . A 3 DG H2'' . 34389 1 17 . 1 1 3 3 DG H3' H 1 4.844 0.011 . 1 . . 3048 . A 3 DG H3' . 34389 1 18 . 1 1 3 3 DG H8 H 1 7.705 0.007 . 1 . . 2850 . A 3 DG H8 . 34389 1 19 . 1 1 4 4 DT H1' H 1 5.802 0.009 . 1 . . 2844 . A 4 DT H1' . 34389 1 20 . 1 1 4 4 DT H2' H 1 1.844 0.005 . 1 . . 2843 . A 4 DT H2' . 34389 1 21 . 1 1 4 4 DT H2'' H 1 2.697 0.006 . 1 . . 2845 . A 4 DT H2'' . 34389 1 22 . 1 1 4 4 DT H3 H 1 13.414 0.01 . 1 . . 3488 . A 4 DT H3 . 34389 1 23 . 1 1 4 4 DT H6 H 1 6.879 0.005 . 1 . . 2841 . A 4 DT H6 . 34389 1 24 . 1 1 4 4 DT H71 H 1 1.059 0.011 . 1 . . 2842 . A 4 DT H71 . 34389 1 25 . 1 1 4 4 DT H72 H 1 1.059 0.011 . 1 . . 2842 . A 4 DT H72 . 34389 1 26 . 1 1 4 4 DT H73 H 1 1.059 0.011 . 1 . . 2842 . A 4 DT H73 . 34389 1 27 . 1 1 5 5 DG H1 H 1 11.209 0.008 . 1 . . 2898 . A 5 DG H1 . 34389 1 28 . 1 1 5 5 DG H1' H 1 5.899 0.007 . 1 . . 2632 . A 5 DG H1' . 34389 1 29 . 1 1 5 5 DG H2' H 1 3.095 0.005 . 1 . . 2633 . A 5 DG H2' . 34389 1 30 . 1 1 5 5 DG H2'' H 1 2.765 0.005 . 1 . . 2634 . A 5 DG H2'' . 34389 1 31 . 1 1 5 5 DG H3' H 1 4.881 . . 1 . . 3049 . A 5 DG H3' . 34389 1 32 . 1 1 5 5 DG H8 H 1 7.289 0.003 . 1 . . 2635 . A 5 DG H8 . 34389 1 33 . 1 1 6 6 BGM H1 H 1 11.339 0.005 . 1 . . 2895 . A 6 BGM H1 . 34389 1 34 . 1 1 6 6 BGM H1' H 1 5.916 0.002 . 1 . . 2890 . A 6 BGM H1' . 34389 1 35 . 1 1 6 6 BGM H2' H 1 3.259 0.003 . 1 . . 2891 . A 6 BGM H2' . 34389 1 36 . 1 1 6 6 BGM H2'' H 1 2.761 0.005 . 1 . . 2892 . A 6 BGM H2'' . 34389 1 37 . 1 1 6 6 BGM H3' H 1 4.675 0.004 . 1 . . 3054 . A 6 BGM H3' . 34389 1 38 . 1 1 7 7 BGM H1 H 1 10.977 0.006 . 1 . . 2894 . A 7 BGM H1 . 34389 1 39 . 1 1 7 7 BGM H1' H 1 5.988 0.003 . 1 . . 2887 . A 7 BGM H1' . 34389 1 40 . 1 1 7 7 BGM H2' H 1 3.361 0.006 . 1 . . 2888 . A 7 BGM H2' . 34389 1 41 . 1 1 7 7 BGM H2'' H 1 2.211 0.008 . 1 . . 2889 . A 7 BGM H2'' . 34389 1 42 . 1 1 7 7 BGM H3' H 1 5.130 0.007 . 1 . . 3051 . A 7 BGM H3' . 34389 1 43 . 1 1 8 8 DT H1' H 1 5.917 0.003 . 1 . . 2658 . A 8 DT H1' . 34389 1 44 . 1 1 8 8 DT H2' H 1 2.274 0.006 . 1 . . 2653 . A 8 DT H2' . 34389 1 45 . 1 1 8 8 DT H2'' H 1 2.531 0.01 . 1 . . 2654 . A 8 DT H2'' . 34389 1 46 . 1 1 8 8 DT H6 H 1 7.585 0.004 . 1 . . 2657 . A 8 DT H6 . 34389 1 47 . 1 1 8 8 DT H71 H 1 1.807 0.007 . 1 . . 2840 . A 8 DT H71 . 34389 1 48 . 1 1 8 8 DT H72 H 1 1.807 0.007 . 1 . . 2840 . A 8 DT H72 . 34389 1 49 . 1 1 8 8 DT H73 H 1 1.807 0.007 . 1 . . 2840 . A 8 DT H73 . 34389 1 50 . 1 1 9 9 DC H1' H 1 5.819 0.011 . 1 . . 2655 . A 9 DC H1' . 34389 1 51 . 1 1 9 9 DC H2' H 1 1.380 0.006 . 1 . . 2651 . A 9 DC H2' . 34389 1 52 . 1 1 9 9 DC H2'' H 1 2.093 0.008 . 1 . . 2650 . A 9 DC H2'' . 34389 1 53 . 1 1 9 9 DC H3' H 1 4.693 0.009 . 1 . . 3053 . A 9 DC H3' . 34389 1 54 . 1 1 9 9 DC H5 H 1 5.473 0.005 . 1 . . 2656 . A 9 DC H5 . 34389 1 55 . 1 1 9 9 DC H6 H 1 7.138 0.005 . 1 . . 2652 . A 9 DC H6 . 34389 1 56 . 1 1 10 10 DA H1' H 1 5.412 0.009 . 1 . . 2659 . A 10 DA H1' . 34389 1 57 . 1 1 10 10 DA H2 H 1 7.681 0.003 . 1 . . 2893 . A 10 DA H2 . 34389 1 58 . 1 1 10 10 DA H2' H 1 2.660 0.005 . 1 . . 2661 . A 10 DA H2' . 34389 1 59 . 1 1 10 10 DA H2'' H 1 2.552 0.006 . 1 . . 2660 . A 10 DA H2'' . 34389 1 60 . 1 1 10 10 DA H3' H 1 4.939 0.003 . 1 . . 3037 . A 10 DA H3' . 34389 1 61 . 1 1 10 10 DA H8 H 1 8.102 0.003 . 1 . . 2649 . A 10 DA H8 . 34389 1 62 . 1 1 11 11 DG H1 H 1 11.382 0.001 . 1 . . 2899 . A 11 DG H1 . 34389 1 63 . 1 1 11 11 DG H1' H 1 6.115 0.003 . 1 . . 2663 . A 11 DG H1' . 34389 1 64 . 1 1 11 11 DG H2' H 1 2.709 0.005 . 1 . . 2665 . A 11 DG H2' . 34389 1 65 . 1 1 11 11 DG H2'' H 1 3.048 0.01 . 1 . . 2664 . A 11 DG H2'' . 34389 1 66 . 1 1 11 11 DG H3' H 1 5.005 0.003 . 1 . . 3040 . A 11 DG H3' . 34389 1 67 . 1 1 11 11 DG H8 H 1 7.951 0.002 . 1 . . 2662 . A 11 DG H8 . 34389 1 68 . 1 1 12 12 DG H1 H 1 11.277 0.011 . 1 . . 2900 . A 12 DG H1 . 34389 1 69 . 1 1 12 12 DG H1' H 1 6.262 0.005 . 1 . . 2669 . A 12 DG H1' . 34389 1 70 . 1 1 12 12 DG H2' H 1 2.540 0.015 . 1 . . 2668 . A 12 DG H2' . 34389 1 71 . 1 1 12 12 DG H2'' H 1 2.969 0.003 . 1 . . 2667 . A 12 DG H2'' . 34389 1 72 . 1 1 12 12 DG H3' H 1 4.875 0.003 . 1 . . 3046 . A 12 DG H3' . 34389 1 73 . 1 1 12 12 DG H8 H 1 7.622 0.003 . 1 . . 2666 . A 12 DG H8 . 34389 1 74 . 1 1 13 13 DG H1 H 1 11.207 0.006 . 1 . . 2901 . A 13 DG H1 . 34389 1 75 . 1 1 13 13 DG H1' H 1 6.463 0.004 . 1 . . 2671 . A 13 DG H1' . 34389 1 76 . 1 1 13 13 DG H2' H 1 2.730 0.017 . 1 . . 2672 . A 13 DG H2' . 34389 1 77 . 1 1 13 13 DG H2'' H 1 2.679 0.007 . 1 . . 2673 . A 13 DG H2'' . 34389 1 78 . 1 1 13 13 DG H3' H 1 5.167 . . 1 . . 3047 . A 13 DG H3' . 34389 1 79 . 1 1 13 13 DG H8 H 1 7.794 0.005 . 1 . . 2670 . A 13 DG H8 . 34389 1 80 . 1 1 14 14 DT H3' H 1 5.186 0.005 . 1 . . 3032 . A 14 DT H3' . 34389 1 81 . 1 1 15 15 DG H1 H 1 11.644 0.008 . 1 . . 2904 . A 15 DG H1 . 34389 1 82 . 1 1 15 15 DG H1' H 1 6.211 0.006 . 1 . . 2725 . A 15 DG H1' . 34389 1 83 . 1 1 15 15 DG H2' H 1 2.566 0.009 . 1 . . 2728 . A 15 DG H2' . 34389 1 84 . 1 1 15 15 DG H2'' H 1 3.081 0.005 . 1 . . 2727 . A 15 DG H2'' . 34389 1 85 . 1 1 15 15 DG H3' H 1 5.209 0.004 . 1 . . 3036 . A 15 DG H3' . 34389 1 86 . 1 1 15 15 DG H8 H 1 8.122 0.005 . 1 . . 2726 . A 15 DG H8 . 34389 1 87 . 1 1 16 16 DG H1 H 1 11.378 0.006 . 1 . . 2903 . A 16 DG H1 . 34389 1 88 . 1 1 16 16 DG H1' H 1 6.165 0.006 . 1 . . 2721 . A 16 DG H1' . 34389 1 89 . 1 1 16 16 DG H2' H 1 2.706 0.003 . 1 . . 2723 . A 16 DG H2' . 34389 1 90 . 1 1 16 16 DG H2'' H 1 2.911 0.003 . 1 . . 2722 . A 16 DG H2'' . 34389 1 91 . 1 1 16 16 DG H3' H 1 5.137 0.008 . 1 . . 3041 . A 16 DG H3' . 34389 1 92 . 1 1 16 16 DG H8 H 1 7.936 0.002 . 1 . . 2724 . A 16 DG H8 . 34389 1 93 . 1 1 17 17 DG H1 H 1 11.242 0.011 . 1 . . 2902 . A 17 DG H1 . 34389 1 94 . 1 1 17 17 DG H1' H 1 6.513 0.002 . 1 . . 2718 . A 17 DG H1' . 34389 1 95 . 1 1 17 17 DG H2' H 1 2.723 0.001 . 1 . . 2719 . A 17 DG H2' . 34389 1 96 . 1 1 17 17 DG H2'' H 1 2.652 0.016 . 1 . . 2720 . A 17 DG H2'' . 34389 1 97 . 1 1 17 17 DG H3' H 1 5.165 0.008 . 1 . . 3045 . A 17 DG H3' . 34389 1 98 . 1 1 17 17 DG H8 H 1 7.861 0.004 . 1 . . 3219 . A 17 DG H8 . 34389 1 99 . 1 1 19 19 DG H1 H 1 11.317 0.002 . 1 . . 3244 . A 19 DG H1 . 34389 1 100 . 1 1 19 19 DG H1' H 1 6.177 0.004 . 1 . . 2730 . A 19 DG H1' . 34389 1 101 . 1 1 19 19 DG H2' H 1 2.447 0.006 . 1 . . 2732 . A 19 DG H2' . 34389 1 102 . 1 1 19 19 DG H2'' H 1 3.013 0.009 . 1 . . 2731 . A 19 DG H2'' . 34389 1 103 . 1 1 19 19 DG H3' H 1 5.229 0.003 . 1 . . 3035 . A 19 DG H3' . 34389 1 104 . 1 1 19 19 DG H8 H 1 8.121 0.0 . 1 . . 2729 . A 19 DG H8 . 34389 1 105 . 1 1 20 20 DG H1' H 1 6.033 0.004 . 1 . . 2736 . A 20 DG H1' . 34389 1 106 . 1 1 20 20 DG H3' H 1 5.169 0.01 . 1 . . 3038 . A 20 DG H3' . 34389 1 107 . 1 1 20 20 DG H8 H 1 8.046 0.002 . 1 . . 2733 . A 20 DG H8 . 34389 1 108 . 1 1 21 21 DG H1 H 1 11.159 0.005 . 1 . . 2897 . A 21 DG H1 . 34389 1 109 . 1 1 21 21 DG H1' H 1 5.867 0.007 . 1 . . 2613 . A 21 DG H1' . 34389 1 110 . 1 1 21 21 DG H2' H 1 2.758 0.0 . 1 . . 2615 . A 21 DG H2' . 34389 1 111 . 1 1 21 21 DG H3' H 1 5.114 0.006 . 1 . . 3034 . A 21 DG H3' . 34389 1 112 . 1 1 21 21 DG H8 H 1 7.929 0.006 . 1 . . 2737 . A 21 DG H8 . 34389 1 113 . 1 1 22 22 DA H1' H 1 6.357 0.008 . 1 . . 2617 . A 22 DA H1' . 34389 1 114 . 1 1 22 22 DA H2 H 1 7.703 0.007 . 1 . . 3232 . A 22 DA H2 . 34389 1 115 . 1 1 22 22 DA H2' H 1 2.730 0.008 . 1 . . 2619 . A 22 DA H2' . 34389 1 116 . 1 1 22 22 DA H2'' H 1 2.935 0.006 . 1 . . 2618 . A 22 DA H2'' . 34389 1 117 . 1 1 22 22 DA H3' H 1 5.148 0.007 . 1 . . 3039 . A 22 DA H3' . 34389 1 118 . 1 1 22 22 DA H8 H 1 8.372 0.003 . 1 . . 2612 . A 22 DA H8 . 34389 1 119 . 1 1 23 23 DC H1' H 1 5.626 0.011 . 1 . . 2860 . A 23 DC H1' . 34389 1 120 . 1 1 23 23 DC H2' H 1 1.951 0.011 . 1 . . 2622 . A 23 DC H2' . 34389 1 121 . 1 1 23 23 DC H2'' H 1 2.304 0.002 . 1 . . 2621 . A 23 DC H2'' . 34389 1 122 . 1 1 23 23 DC H3' H 1 4.881 . . 1 . . 3042 . A 23 DC H3' . 34389 1 123 . 1 1 23 23 DC H5 H 1 5.299 0.008 . 1 . . 2636 . A 23 DC H5 . 34389 1 124 . 1 1 23 23 DC H6 H 1 7.277 0.013 . 1 . . 3228 . A 23 DC H6 . 34389 1 125 . 1 1 23 23 DC H41 H 1 8.052 0.008 . 1 . . 2862 . A 23 DC H41 . 34389 1 126 . 1 1 23 23 DC H42 H 1 6.418 0.005 . 1 . . 2863 . A 23 DC H42 . 34389 1 127 . 1 1 24 24 DG H1 H 1 12.972 0.015 . 1 . . 2906 . A 24 DG H1 . 34389 1 128 . 1 1 24 24 DG H1' H 1 5.927 0.007 . 1 . . 2861 . A 24 DG H1' . 34389 1 129 . 1 1 24 24 DG H2' H 1 2.627 0.011 . 1 . . 2872 . A 24 DG H2' . 34389 1 130 . 1 1 24 24 DG H2'' H 1 2.720 0.019 . 1 . . 2873 . A 24 DG H2'' . 34389 1 131 . 1 1 24 24 DG H3' H 1 4.981 0.008 . 1 . . 3043 . A 24 DG H3' . 34389 1 132 . 1 1 24 24 DG H8 H 1 7.885 0.003 . 1 . . 2859 . A 24 DG H8 . 34389 1 133 . 1 1 25 25 DC H1' H 1 6.179 0.003 . 1 . . 2869 . A 25 DC H1' . 34389 1 134 . 1 1 25 25 DC H3' H 1 4.489 0.006 . 1 . . 3050 . A 25 DC H3' . 34389 1 135 . 1 1 25 25 DC H5 H 1 5.549 0.004 . 1 . . 2874 . A 25 DC H5 . 34389 1 136 . 1 1 25 25 DC H6 H 1 7.472 0.004 . 1 . . 2868 . A 25 DC H6 . 34389 1 stop_ save_