################################### # 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 17708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17708 1 2 '2D 1H-15N HSQC' . . . 17708 1 3 '2D 1H-1H TOCSY' . . . 17708 1 4 JRHMBC . . . 17708 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.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 DT H1' H 1 5.808 0.003 . 1 . . . A 1 DT H1' . 17708 1 2 . 1 1 1 1 DT H2' H 1 1.690 0.000 . 1 . . . A 1 DT H2' . 17708 1 3 . 1 1 1 1 DT H2'' H 1 2.078 0.014 . 1 . . . A 1 DT H2'' . 17708 1 4 . 1 1 1 1 DT H3' H 1 4.430 0.003 . 1 . . . A 1 DT H3' . 17708 1 5 . 1 1 1 1 DT H4' H 1 3.761 0.005 . 1 . . . A 1 DT H4' . 17708 1 6 . 1 1 1 1 DT H5' H 1 3.414 0.001 . 2 . . . A 1 DT H5' . 17708 1 7 . 1 1 1 1 DT H5'' H 1 3.371 0.061 . 2 . . . A 1 DT H5'' . 17708 1 8 . 1 1 1 1 DT H6 H 1 7.090 0.001 . 1 . . . A 1 DT H6 . 17708 1 9 . 1 1 1 1 DT H71 H 1 1.482 0.010 . 1 . . . A 1 DT H71 . 17708 1 10 . 1 1 1 1 DT H72 H 1 1.482 0.010 . 1 . . . A 1 DT H72 . 17708 1 11 . 1 1 1 1 DT H73 H 1 1.482 0.010 . 1 . . . A 1 DT H73 . 17708 1 12 . 1 1 2 2 DA H1' H 1 5.770 0.001 . 1 . . . A 2 DA H1' . 17708 1 13 . 1 1 2 2 DA H2 H 1 7.783 0.000 . 1 . . . A 2 DA H2 . 17708 1 14 . 1 1 2 2 DA H2' H 1 2.441 0.000 . 1 . . . A 2 DA H2' . 17708 1 15 . 1 1 2 2 DA H2'' H 1 2.641 0.002 . 1 . . . A 2 DA H2'' . 17708 1 16 . 1 1 2 2 DA H3' H 1 4.828 0.001 . 1 . . . A 2 DA H3' . 17708 1 17 . 1 1 2 2 DA H4' H 1 4.129 0.001 . 1 . . . A 2 DA H4' . 17708 1 18 . 1 1 2 2 DA H5' H 1 3.805 0.001 . 2 . . . A 2 DA H5' . 17708 1 19 . 1 1 2 2 DA H5'' H 1 3.663 0.001 . 2 . . . A 2 DA H5'' . 17708 1 20 . 1 1 2 2 DA H8 H 1 7.855 0.001 . 1 . . . A 2 DA H8 . 17708 1 21 . 1 1 3 3 DG H1 H 1 11.483 0.000 . 1 . . . A 3 DG H1 . 17708 1 22 . 1 1 3 3 DG H1' H 1 5.988 0.001 . 1 . . . A 3 DG H1' . 17708 1 23 . 1 1 3 3 DG H2' H 1 2.414 0.000 . 1 . . . A 3 DG H2' . 17708 1 24 . 1 1 3 3 DG H2'' H 1 2.869 0.003 . 1 . . . A 3 DG H2'' . 17708 1 25 . 1 1 3 3 DG H3' H 1 4.846 0.003 . 1 . . . A 3 DG H3' . 17708 1 26 . 1 1 3 3 DG H4' H 1 4.386 0.000 . 1 . . . A 3 DG H4' . 17708 1 27 . 1 1 3 3 DG H5' H 1 3.864 0.000 . 2 . . . A 3 DG H5' . 17708 1 28 . 1 1 3 3 DG H5'' H 1 3.865 0.000 . 2 . . . A 3 DG H5'' . 17708 1 29 . 1 1 3 3 DG H8 H 1 7.676 0.001 . 1 . . . A 3 DG H8 . 17708 1 30 . 1 1 4 4 DG H1 H 1 10.940 0.000 . 1 . . . A 4 DG H1 . 17708 1 31 . 1 1 4 4 DG H1' H 1 6.108 0.000 . 1 . . . A 4 DG H1' . 17708 1 32 . 1 1 4 4 DG H2' H 1 2.404 0.001 . 1 . . . A 4 DG H2' . 17708 1 33 . 1 1 4 4 DG H2'' H 1 2.868 0.000 . 1 . . . A 4 DG H2'' . 17708 1 34 . 1 1 4 4 DG H3' H 1 4.917 0.002 . 1 . . . A 4 DG H3' . 17708 1 35 . 1 1 4 4 DG H8 H 1 7.495 0.000 . 1 . . . A 4 DG H8 . 17708 1 36 . 1 1 5 5 DG H1 H 1 10.635 0.000 . 1 . . . A 5 DG H1 . 17708 1 37 . 1 1 5 5 DG H1' H 1 6.138 0.013 . 1 . . . A 5 DG H1' . 17708 1 38 . 1 1 5 5 DG H2' H 1 2.754 0.000 . 1 . . . A 5 DG H2' . 17708 1 39 . 1 1 5 5 DG H2'' H 1 2.698 0.002 . 1 . . . A 5 DG H2'' . 17708 1 40 . 1 1 5 5 DG H3' H 1 5.203 0.001 . 1 . . . A 5 DG H3' . 17708 1 41 . 1 1 5 5 DG H4' H 1 4.550 0.000 . 1 . . . A 5 DG H4' . 17708 1 42 . 1 1 5 5 DG H8 H 1 7.651 0.001 . 1 . . . A 5 DG H8 . 17708 1 43 . 1 1 6 6 DC H1' H 1 6.462 0.000 . 1 . . . A 6 DC H1' . 17708 1 44 . 1 1 6 6 DC H2' H 1 2.393 0.000 . 2 . . . A 6 DC H2' . 17708 1 45 . 1 1 6 6 DC H2'' H 1 2.667 0.000 . 2 . . . A 6 DC H2'' . 17708 1 46 . 1 1 6 6 DC H3' H 1 5.062 0.002 . 1 . . . A 6 DC H3' . 17708 1 47 . 1 1 6 6 DC H4' H 1 4.525 0.000 . 1 . . . A 6 DC H4' . 17708 1 48 . 1 1 6 6 DC H5 H 1 6.183 0.001 . 1 . . . A 6 DC H5 . 17708 1 49 . 1 1 6 6 DC H6 H 1 8.050 0.000 . 1 . . . A 6 DC H6 . 17708 1 50 . 1 1 7 7 DG H1 H 1 11.195 0.000 . 1 . . . A 7 DG H1 . 17708 1 51 . 1 1 7 7 DG H1' H 1 6.003 0.002 . 1 . . . A 7 DG H1' . 17708 1 52 . 1 1 7 7 DG H2' H 1 2.356 0.000 . 1 . . . A 7 DG H2' . 17708 1 53 . 1 1 7 7 DG H2'' H 1 2.845 0.002 . 1 . . . A 7 DG H2'' . 17708 1 54 . 1 1 7 7 DG H3' H 1 5.004 0.000 . 1 . . . A 7 DG H3' . 17708 1 55 . 1 1 7 7 DG H8 H 1 7.880 0.001 . 1 . . . A 7 DG H8 . 17708 1 56 . 1 1 8 8 DG H1 H 1 11.075 0.000 . 1 . . . A 8 DG H1 . 17708 1 57 . 1 1 8 8 DG H1' H 1 6.060 0.003 . 1 . . . A 8 DG H1' . 17708 1 58 . 1 1 8 8 DG H2' H 1 2.399 0.000 . 1 . . . A 8 DG H2' . 17708 1 59 . 1 1 8 8 DG H2'' H 1 2.799 0.000 . 1 . . . A 8 DG H2'' . 17708 1 60 . 1 1 8 8 DG H3' H 1 5.001 0.000 . 1 . . . A 8 DG H3' . 17708 1 61 . 1 1 8 8 DG H8 H 1 7.699 0.001 . 1 . . . A 8 DG H8 . 17708 1 62 . 1 1 9 9 DG H1 H 1 10.858 0.000 . 1 . . . A 9 DG H1 . 17708 1 63 . 1 1 9 9 DG H1' H 1 6.042 0.006 . 1 . . . A 9 DG H1' . 17708 1 64 . 1 1 9 9 DG H2' H 1 2.636 0.000 . 1 . . . A 9 DG H2' . 17708 1 65 . 1 1 9 9 DG H2'' H 1 2.737 0.001 . 1 . . . A 9 DG H2'' . 17708 1 66 . 1 1 9 9 DG H3' H 1 5.060 0.000 . 1 . . . A 9 DG H3' . 17708 1 67 . 1 1 9 9 DG H8 H 1 7.638 0.001 . 1 . . . A 9 DG H8 . 17708 1 68 . 1 1 10 10 DA H1' H 1 6.561 0.000 . 1 . . . A 10 DA H1' . 17708 1 69 . 1 1 10 10 DA H2' H 1 3.115 0.001 . 1 . . . A 10 DA H2' . 17708 1 70 . 1 1 10 10 DA H2'' H 1 2.864 0.002 . 1 . . . A 10 DA H2'' . 17708 1 71 . 1 1 10 10 DA H3' H 1 5.081 0.001 . 1 . . . A 10 DA H3' . 17708 1 72 . 1 1 10 10 DA H4' H 1 4.403 0.000 . 1 . . . A 10 DA H4' . 17708 1 73 . 1 1 10 10 DA H8 H 1 8.483 0.001 . 1 . . . A 10 DA H8 . 17708 1 74 . 1 1 11 11 DG H1 H 1 10.936 0.000 . 1 . . . A 11 DG H1 . 17708 1 75 . 1 1 11 11 DG H1' H 1 6.026 0.004 . 1 . . . A 11 DG H1' . 17708 1 76 . 1 1 11 11 DG H2' H 1 2.364 0.000 . 1 . . . A 11 DG H2' . 17708 1 77 . 1 1 11 11 DG H2'' H 1 2.853 0.003 . 1 . . . A 11 DG H2'' . 17708 1 78 . 1 1 11 11 DG H8 H 1 7.484 0.002 . 1 . . . A 11 DG H8 . 17708 1 79 . 1 1 12 12 DG H1 H 1 10.928 0.000 . 1 . . . A 12 DG H1 . 17708 1 80 . 1 1 12 12 DG H1' H 1 6.037 0.004 . 1 . . . A 12 DG H1' . 17708 1 81 . 1 1 12 12 DG H2' H 1 2.567 0.000 . 1 . . . A 12 DG H2' . 17708 1 82 . 1 1 12 12 DG H2'' H 1 2.854 0.001 . 1 . . . A 12 DG H2'' . 17708 1 83 . 1 1 12 12 DG H3' H 1 5.001 0.000 . 1 . . . A 12 DG H3' . 17708 1 84 . 1 1 12 12 DG H8 H 1 7.750 0.001 . 1 . . . A 12 DG H8 . 17708 1 85 . 1 1 13 13 DG H1 H 1 10.967 0.000 . 1 . . . A 13 DG H1 . 17708 1 86 . 1 1 13 13 DG H1' H 1 6.369 0.002 . 1 . . . A 13 DG H1' . 17708 1 87 . 1 1 13 13 DG H2' H 1 2.730 0.000 . 1 . . . A 13 DG H2' . 17708 1 88 . 1 1 13 13 DG H2'' H 1 2.538 0.004 . 1 . . . A 13 DG H2'' . 17708 1 89 . 1 1 13 13 DG H3' H 1 5.101 0.002 . 1 . . . A 13 DG H3' . 17708 1 90 . 1 1 13 13 DG H4' H 1 4.615 0.001 . 1 . . . A 13 DG H4' . 17708 1 91 . 1 1 13 13 DG H8 H 1 7.737 0.002 . 1 . . . A 13 DG H8 . 17708 1 92 . 1 1 14 14 DA H1' H 1 6.652 0.002 . 1 . . . A 14 DA H1' . 17708 1 93 . 1 1 14 14 DA H2' H 1 2.937 0.000 . 1 . . . A 14 DA H2' . 17708 1 94 . 1 1 14 14 DA H2'' H 1 3.002 0.000 . 1 . . . A 14 DA H2'' . 17708 1 95 . 1 1 14 14 DA H3' H 1 5.173 0.002 . 1 . . . A 14 DA H3' . 17708 1 96 . 1 1 14 14 DA H4' H 1 4.685 0.000 . 1 . . . A 14 DA H4' . 17708 1 97 . 1 1 14 14 DA H8 H 1 8.497 0.000 . 1 . . . A 14 DA H8 . 17708 1 98 . 1 1 15 15 DG H1 H 1 10.626 0.000 . 1 . . . A 15 DG H1 . 17708 1 99 . 1 1 15 15 DG H1' H 1 6.050 0.001 . 1 . . . A 15 DG H1' . 17708 1 100 . 1 1 15 15 DG H2' H 1 2.193 0.000 . 1 . . . A 15 DG H2' . 17708 1 101 . 1 1 15 15 DG H2'' H 1 2.738 0.007 . 1 . . . A 15 DG H2'' . 17708 1 102 . 1 1 15 15 DG H3' H 1 5.265 0.001 . 1 . . . A 15 DG H3' . 17708 1 103 . 1 1 15 15 DG H4' H 1 4.613 0.000 . 1 . . . A 15 DG H4' . 17708 1 104 . 1 1 15 15 DG H8 H 1 7.528 0.001 . 1 . . . A 15 DG H8 . 17708 1 105 . 1 1 16 16 DG H1 H 1 10.863 0.000 . 1 . . . A 16 DG H1 . 17708 1 106 . 1 1 16 16 DG H1' H 1 5.918 0.001 . 1 . . . A 16 DG H1' . 17708 1 107 . 1 1 16 16 DG H2' H 1 2.630 0.000 . 1 . . . A 16 DG H2' . 17708 1 108 . 1 1 16 16 DG H2'' H 1 2.758 0.002 . 1 . . . A 16 DG H2'' . 17708 1 109 . 1 1 16 16 DG H3' H 1 5.057 0.000 . 1 . . . A 16 DG H3' . 17708 1 110 . 1 1 16 16 DG H8 H 1 7.861 0.000 . 1 . . . A 16 DG H8 . 17708 1 111 . 1 1 17 17 DG H1 H 1 10.728 0.000 . 1 . . . A 17 DG H1 . 17708 1 112 . 1 1 17 17 DG H1' H 1 5.816 0.001 . 1 . . . A 17 DG H1' . 17708 1 113 . 1 1 17 17 DG H2' H 1 2.330 0.000 . 1 . . . A 17 DG H2' . 17708 1 114 . 1 1 17 17 DG H2'' H 1 2.575 0.003 . 1 . . . A 17 DG H2'' . 17708 1 115 . 1 1 17 17 DG H3' H 1 4.914 0.002 . 1 . . . A 17 DG H3' . 17708 1 116 . 1 1 17 17 DG H4' H 1 4.436 0.002 . 1 . . . A 17 DG H4' . 17708 1 117 . 1 1 17 17 DG H8 H 1 7.417 0.001 . 1 . . . A 17 DG H8 . 17708 1 118 . 1 1 18 18 DA H1' H 1 5.880 0.001 . 1 . . . A 18 DA H1' . 17708 1 119 . 1 1 18 18 DA H2 H 1 7.332 0.000 . 1 . . . A 18 DA H2 . 17708 1 120 . 1 1 18 18 DA H2' H 1 2.232 0.000 . 1 . . . A 18 DA H2' . 17708 1 121 . 1 1 18 18 DA H2'' H 1 2.398 0.000 . 1 . . . A 18 DA H2'' . 17708 1 122 . 1 1 18 18 DA H3' H 1 4.814 0.001 . 1 . . . A 18 DA H3' . 17708 1 123 . 1 1 18 18 DA H4' H 1 4.271 0.002 . 1 . . . A 18 DA H4' . 17708 1 124 . 1 1 18 18 DA H8 H 1 7.822 0.000 . 1 . . . A 18 DA H8 . 17708 1 125 . 1 1 19 19 DA H1' H 1 5.950 0.001 . 1 . . . A 19 DA H1' . 17708 1 126 . 1 1 19 19 DA H2' H 1 2.392 0.000 . 1 . . . A 19 DA H2' . 17708 1 127 . 1 1 19 19 DA H2'' H 1 2.254 0.004 . 1 . . . A 19 DA H2'' . 17708 1 128 . 1 1 19 19 DA H3' H 1 4.517 0.001 . 1 . . . A 19 DA H3' . 17708 1 129 . 1 1 19 19 DA H4' H 1 4.052 0.001 . 1 . . . A 19 DA H4' . 17708 1 130 . 1 1 19 19 DA H8 H 1 7.986 0.000 . 1 . . . A 19 DA H8 . 17708 1 stop_ save_