################################### # 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 35018 _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' . . . 35018 1 2 '2D 1H-1H TOCSY' . . . 35018 1 3 '2D 1H-1H COSY' . . . 35018 1 4 '2D 1H-1H NOESY' . . . 35018 1 5 '2D 1H-1H TOCSY' . . . 35018 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 1 1 DC H1' H 1 5.647 0.005 . 1 . . . . A 1 DC H1' . 35018 1 2 . 1 . 1 1 1 DC H2' H 1 2.050 0.008 . 1 . . . . A 1 DC H2' . 35018 1 3 . 1 . 1 1 1 DC H2'' H 1 2.451 0.008 . 1 . . . . A 1 DC H2'' . 35018 1 4 . 1 . 1 1 1 DC H3' H 1 4.721 0.006 . 1 . . . . A 1 DC H3' . 35018 1 5 . 1 . 1 1 1 DC H4' H 1 4.061 0.013 . 1 . . . . A 1 DC H4' . 35018 1 6 . 1 . 1 1 1 DC H5 H 1 5.931 0.003 . 1 . . . . A 1 DC H5 . 35018 1 7 . 1 . 1 1 1 DC H5' H 1 3.738 0.003 . 2 . . . . A 1 DC H5' . 35018 1 8 . 1 . 1 1 1 DC H5'' H 1 3.738 0.003 . 2 . . . . A 1 DC H5'' . 35018 1 9 . 1 . 1 1 1 DC H6 H 1 7.711 0.006 . 1 . . . . A 1 DC H6 . 35018 1 10 . 1 . 1 1 1 DC H41 H 1 7.049 0.002 . 1 . . . . A 1 DC H41 . 35018 1 11 . 1 . 1 1 1 DC H42 H 1 8.118 0.001 . 1 . . . . A 1 DC H42 . 35018 1 12 . 1 . 1 2 2 DA H1' H 1 6.318 0.008 . 1 . . . . A 2 DA H1' . 35018 1 13 . 1 . 1 2 2 DA H2 H 1 7.802 0.005 . 1 . . . . A 2 DA H2 . 35018 1 14 . 1 . 1 2 2 DA H2' H 1 2.758 0.007 . 1 . . . . A 2 DA H2' . 35018 1 15 . 1 . 1 2 2 DA H2'' H 1 3.001 0.010 . 1 . . . . A 2 DA H2'' . 35018 1 16 . 1 . 1 2 2 DA H3' H 1 5.029 0.013 . 1 . . . . A 2 DA H3' . 35018 1 17 . 1 . 1 2 2 DA H4' H 1 4.445 0.004 . 1 . . . . A 2 DA H4' . 35018 1 18 . 1 . 1 2 2 DA H5' H 1 4.126 0.051 . 2 . . . . A 2 DA H5' . 35018 1 19 . 1 . 1 2 2 DA H5'' H 1 4.103 0.059 . 2 . . . . A 2 DA H5'' . 35018 1 20 . 1 . 1 2 2 DA H8 H 1 8.441 0.008 . 1 . . . . A 2 DA H8 . 35018 1 21 . 1 . 1 2 2 DA H61 H 1 7.785 0.004 . 2 . . . . A 2 DA H61 . 35018 1 22 . 1 . 1 2 2 DA H62 H 1 6.549 0.002 . 2 . . . . A 2 DA H62 . 35018 1 23 . 1 . 1 3 3 DT H1' H 1 5.595 0.013 . 1 . . . . A 3 DT H1' . 35018 1 24 . 1 . 1 3 3 DT H2' H 1 2.128 0.005 . 1 . . . . A 3 DT H2' . 35018 1 25 . 1 . 1 3 3 DT H2'' H 1 2.494 0.003 . 1 . . . . A 3 DT H2'' . 35018 1 26 . 1 . 1 3 3 DT H3 H 1 13.338 0.003 . 1 . . . . A 3 DT H3 . 35018 1 27 . 1 . 1 3 3 DT H3' H 1 4.882 0.004 . 1 . . . . A 3 DT H3' . 35018 1 28 . 1 . 1 3 3 DT H4' H 1 4.228 0.003 . 1 . . . . A 3 DT H4' . 35018 1 29 . 1 . 1 3 3 DT H5' H 1 4.241 0.063 . 2 . . . . A 3 DT H5' . 35018 1 30 . 1 . 1 3 3 DT H5'' H 1 4.130 0.023 . 2 . . . . A 3 DT H5'' . 35018 1 31 . 1 . 1 3 3 DT H6 H 1 7.231 0.011 . 1 . . . . A 3 DT H6 . 35018 1 32 . 1 . 1 3 3 DT H71 H 1 1.485 0.009 . 1 . . . . A 3 DT H71 . 35018 1 33 . 1 . 1 3 3 DT H72 H 1 1.485 0.009 . 1 . . . . A 3 DT H72 . 35018 1 34 . 1 . 1 3 3 DT H73 H 1 1.485 0.009 . 1 . . . . A 3 DT H73 . 35018 1 35 . 1 . 1 4 4 DA H1' H 1 6.221 0.004 . 1 . . . . A 4 DA H1' . 35018 1 36 . 1 . 1 4 4 DA H2 H 1 7.261 0.037 . 1 . . . . A 4 DA H2 . 35018 1 37 . 1 . 1 4 4 DA H2' H 1 2.624 0.006 . 1 . . . . A 4 DA H2' . 35018 1 38 . 1 . 1 4 4 DA H2'' H 1 2.925 0.003 . 1 . . . . A 4 DA H2'' . 35018 1 39 . 1 . 1 4 4 DA H3' H 1 4.982 0.003 . 1 . . . . A 4 DA H3' . 35018 1 40 . 1 . 1 4 4 DA H4' H 1 4.177 0.044 . 1 . . . . A 4 DA H4' . 35018 1 41 . 1 . 1 4 4 DA H5' H 1 4.121 0.000 . 2 . . . . A 4 DA H5' . 35018 1 42 . 1 . 1 4 4 DA H5'' H 1 4.121 0.000 . 2 . . . . A 4 DA H5'' . 35018 1 43 . 1 . 1 4 4 DA H8 H 1 8.309 0.013 . 1 . . . . A 4 DA H8 . 35018 1 44 . 1 . 1 4 4 DA H61 H 1 7.406 0.001 . 2 . . . . A 4 DA H61 . 35018 1 45 . 1 . 1 4 4 DA H62 H 1 6.286 0.000 . 2 . . . . A 4 DA H62 . 35018 1 46 . 1 . 1 5 5 DT H1' H 1 5.446 0.045 . 1 . . . . A 5 DT H1' . 35018 1 47 . 1 . 1 5 5 DT H2' H 1 2.055 0.007 . 1 . . . . A 5 DT H2' . 35018 1 48 . 1 . 1 5 5 DT H2'' H 1 2.419 0.013 . 1 . . . . A 5 DT H2'' . 35018 1 49 . 1 . 1 5 5 DT H3 H 1 13.332 0.006 . 1 . . . . A 5 DT H3 . 35018 1 50 . 1 . 1 5 5 DT H3' H 1 4.817 0.010 . 1 . . . . A 5 DT H3' . 35018 1 51 . 1 . 1 5 5 DT H4' H 1 4.193 0.002 . 1 . . . . A 5 DT H4' . 35018 1 52 . 1 . 1 5 5 DT H5' H 1 3.992 0.000 . 2 . . . . A 5 DT H5' . 35018 1 53 . 1 . 1 5 5 DT H6 H 1 7.129 0.008 . 1 . . . . A 5 DT H6 . 35018 1 54 . 1 . 1 5 5 DT H71 H 1 1.391 0.010 . 1 . . . . A 5 DT H71 . 35018 1 55 . 1 . 1 5 5 DT H72 H 1 1.391 0.010 . 1 . . . . A 5 DT H72 . 35018 1 56 . 1 . 1 5 5 DT H73 H 1 1.391 0.010 . 1 . . . . A 5 DT H73 . 35018 1 57 . 1 . 1 6 6 DA H1' H 1 5.690 0.006 . 1 . . . . A 6 DA H1' . 35018 1 58 . 1 . 1 6 6 DA H2 H 1 7.279 0.030 . 1 . . . . A 6 DA H2 . 35018 1 59 . 1 . 1 6 6 DA H2' H 1 2.462 0.008 . 1 . . . . A 6 DA H2' . 35018 1 60 . 1 . 1 6 6 DA H2'' H 1 2.793 0.022 . 1 . . . . A 6 DA H2'' . 35018 1 61 . 1 . 1 6 6 DA H3' H 1 4.906 0.006 . 1 . . . . A 6 DA H3' . 35018 1 62 . 1 . 1 6 6 DA H4' H 1 4.106 0.010 . 1 . . . . A 6 DA H4' . 35018 1 63 . 1 . 1 6 6 DA H5' H 1 3.909 0.000 . 2 . . . . A 6 DA H5' . 35018 1 64 . 1 . 1 6 6 DA H5'' H 1 3.909 0.000 . 2 . . . . A 6 DA H5'' . 35018 1 65 . 1 . 1 6 6 DA H8 H 1 8.205 0.009 . 1 . . . . A 6 DA H8 . 35018 1 66 . 1 . 1 6 6 DA H61 H 1 7.532 0.004 . 2 . . . . A 6 DA H61 . 35018 1 67 . 1 . 1 6 6 DA H62 H 1 6.290 0.001 . 2 . . . . A 6 DA H62 . 35018 1 68 . 1 . 1 7 7 DT H1' H 1 5.444 0.035 . 1 . . . . A 7 DT H1' . 35018 1 69 . 1 . 1 7 7 DT H2' H 1 2.045 0.002 . 1 . . . . A 7 DT H2' . 35018 1 70 . 1 . 1 7 7 DT H2'' H 1 2.383 0.012 . 1 . . . . A 7 DT H2'' . 35018 1 71 . 1 . 1 7 7 DT H3 H 1 13.307 0.002 . 1 . . . . A 7 DT H3 . 35018 1 72 . 1 . 1 7 7 DT H3' H 1 4.797 0.011 . 1 . . . . A 7 DT H3' . 35018 1 73 . 1 . 1 7 7 DT H4' H 1 4.105 0.000 . 1 . . . . A 7 DT H4' . 35018 1 74 . 1 . 1 7 7 DT H5' H 1 3.977 0.000 . 2 . . . . A 7 DT H5' . 35018 1 75 . 1 . 1 7 7 DT H5'' H 1 3.892 0.000 . 2 . . . . A 7 DT H5'' . 35018 1 76 . 1 . 1 7 7 DT H6 H 1 7.114 0.009 . 1 . . . . A 7 DT H6 . 35018 1 77 . 1 . 1 7 7 DT H71 H 1 1.308 0.007 . 1 . . . . A 7 DT H71 . 35018 1 78 . 1 . 1 7 7 DT H72 H 1 1.308 0.007 . 1 . . . . A 7 DT H72 . 35018 1 79 . 1 . 1 7 7 DT H73 H 1 1.308 0.007 . 1 . . . . A 7 DT H73 . 35018 1 80 . 1 . 1 8 8 DA H1' H 1 5.850 0.110 . 1 . . . . A 8 DA H1' . 35018 1 81 . 1 . 1 8 8 DA H2 H 1 7.369 0.002 . 1 . . . . A 8 DA H2 . 35018 1 82 . 1 . 1 8 8 DA H2' H 1 2.502 0.011 . 1 . . . . A 8 DA H2' . 35018 1 83 . 1 . 1 8 8 DA H2'' H 1 2.810 0.006 . 1 . . . . A 8 DA H2'' . 35018 1 84 . 1 . 1 8 8 DA H3' H 1 4.946 0.010 . 1 . . . . A 8 DA H3' . 35018 1 85 . 1 . 1 8 8 DA H4' H 1 4.110 0.017 . 1 . . . . A 8 DA H4' . 35018 1 86 . 1 . 1 8 8 DA H5' H 1 4.262 0.000 . 2 . . . . A 8 DA H5' . 35018 1 87 . 1 . 1 8 8 DA H8 H 1 8.238 0.003 . 1 . . . . A 8 DA H8 . 35018 1 88 . 1 . 1 8 8 DA H61 H 1 7.315 0.003 . 2 . . . . A 8 DA H61 . 35018 1 89 . 1 . 1 8 8 DA H62 H 1 6.252 0.031 . 2 . . . . A 8 DA H62 . 35018 1 90 . 1 . 1 9 9 DT H1' H 1 5.791 0.002 . 1 . . . . A 9 DT H1' . 35018 1 91 . 1 . 1 9 9 DT H2' H 1 1.885 0.011 . 1 . . . . A 9 DT H2' . 35018 1 92 . 1 . 1 9 9 DT H2'' H 1 2.290 0.002 . 1 . . . . A 9 DT H2'' . 35018 1 93 . 1 . 1 9 9 DT H3 H 1 13.686 0.001 . 1 . . . . A 9 DT H3 . 35018 1 94 . 1 . 1 9 9 DT H3' H 1 4.831 0.004 . 1 . . . . A 9 DT H3' . 35018 1 95 . 1 . 1 9 9 DT H4' H 1 4.091 0.030 . 1 . . . . A 9 DT H4' . 35018 1 96 . 1 . 1 9 9 DT H5' H 1 3.983 0.008 . 2 . . . . A 9 DT H5' . 35018 1 97 . 1 . 1 9 9 DT H5'' H 1 3.983 0.008 . 2 . . . . A 9 DT H5'' . 35018 1 98 . 1 . 1 9 9 DT H6 H 1 7.127 0.012 . 1 . . . . A 9 DT H6 . 35018 1 99 . 1 . 1 9 9 DT H71 H 1 1.366 0.006 . 1 . . . . A 9 DT H71 . 35018 1 100 . 1 . 1 9 9 DT H72 H 1 1.366 0.006 . 1 . . . . A 9 DT H72 . 35018 1 101 . 1 . 1 9 9 DT H73 H 1 1.366 0.006 . 1 . . . . A 9 DT H73 . 35018 1 102 . 1 . 1 10 10 DG H1 H 1 12.801 0.000 . 1 . . . . A 10 DG H1 . 35018 1 103 . 1 . 1 10 10 DG H1' H 1 6.133 0.008 . 1 . . . . A 10 DG H1' . 35018 1 104 . 1 . 1 10 10 DG H2' H 1 2.329 0.004 . 1 . . . . A 10 DG H2' . 35018 1 105 . 1 . 1 10 10 DG H2'' H 1 2.587 0.005 . 1 . . . . A 10 DG H2'' . 35018 1 106 . 1 . 1 10 10 DG H3' H 1 4.677 0.004 . 1 . . . . A 10 DG H3' . 35018 1 107 . 1 . 1 10 10 DG H4' H 1 4.190 0.003 . 1 . . . . A 10 DG H4' . 35018 1 108 . 1 . 1 10 10 DG H5' H 1 4.065 0.001 . 2 . . . . A 10 DG H5' . 35018 1 109 . 1 . 1 10 10 DG H5'' H 1 3.978 0.000 . 2 . . . . A 10 DG H5'' . 35018 1 110 . 1 . 1 10 10 DG H8 H 1 7.876 0.007 . 1 . . . . A 10 DG H8 . 35018 1 111 . 3 . 2 1 1 A1JPP H H 1 8.989 0.001 . 1 . . . . B 101 A1JPP H . 35018 1 112 . 3 . 2 1 1 A1JPP H1 H 1 7.910 0.003 . 1 . . . . B 101 A1JPP H1 . 35018 1 113 . 3 . 2 1 1 A1JPP H10 H 1 9.511 0.001 . 1 . . . . B 101 A1JPP H10 . 35018 1 114 . 3 . 2 1 1 A1JPP H11 H 1 8.031 0.001 . 3 . . . . B 101 A1JPP H11 . 35018 1 115 . 3 . 2 1 1 A1JPP H12 H 1 8.031 0.001 . 3 . . . . B 101 A1JPP H12 . 35018 1 116 . 3 . 2 1 1 A1JPP H14 H 1 8.101 0.121 . 3 . . . . B 101 A1JPP H14 . 35018 1 117 . 3 . 2 1 1 A1JPP H17 H 1 9.045 0.002 . 1 . . . . B 101 A1JPP H17 . 35018 1 118 . 3 . 2 1 1 A1JPP H18 H 1 7.926 0.003 . 1 . . . . B 101 A1JPP H18 . 35018 1 119 . 3 . 2 1 1 A1JPP H19 H 1 8.233 0.123 . 1 . . . . B 101 A1JPP H19 . 35018 1 120 . 3 . 2 1 1 A1JPP H2 H 1 8.274 0.002 . 1 . . . . B 101 A1JPP H2 . 35018 1 121 . 3 . 2 1 1 A1JPP H20 H 1 8.405 0.001 . 1 . . . . B 101 A1JPP H20 . 35018 1 122 . 3 . 2 1 1 A1JPP H3 H 1 8.347 0.002 . 1 . . . . B 101 A1JPP H3 . 35018 1 123 . 3 . 2 1 1 A1JPP H8 H 1 8.200 0.149 . 3 . . . . B 101 A1JPP H8 . 35018 1 124 . 3 . 2 1 1 A1JPP H9 H 1 8.023 0.007 . 3 . . . . B 101 A1JPP H9 . 35018 1 stop_ save_