################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6814 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 G H1 H 1 13.050 . . . . . . . . . . . 6814 1 2 . 1 1 1 1 G H1' H 1 5.626 . . . . . . . . . . . 6814 1 3 . 1 1 1 1 G H21 H 1 8.206 . . . . . . . . . . . 6814 1 4 . 1 1 1 1 G H22 H 1 6.628 . . . . . . . . . . . 6814 1 5 . 1 1 1 1 G H3' H 1 4.607 . . . . . . . . . . . 6814 1 6 . 1 1 1 1 G H4' H 1 4.407 . . . . . . . . . . . 6814 1 7 . 1 1 1 1 G H5' H 1 4.076 . . . . . . . . . . . 6814 1 8 . 1 1 1 1 G H5'' H 1 4.534 . . . . . . . . . . . 6814 1 9 . 1 1 1 1 G H8 H 1 7.673 . . . . . . . . . . . 6814 1 10 . 1 1 2 2 G H1 H 1 11.029 . . . . . . . . . . . 6814 1 11 . 1 1 2 2 G H1' H 1 5.498 . . . . . . . . . . . 6814 1 12 . 1 1 2 2 G H21 H 1 8.278 . . . . . . . . . . . 6814 1 13 . 1 1 2 2 G H22 H 1 8.300 . . . . . . . . . . . 6814 1 14 . 1 1 2 2 G H3' H 1 4.563 . . . . . . . . . . . 6814 1 15 . 1 1 2 2 G H4' H 1 4.508 . . . . . . . . . . . 6814 1 16 . 1 1 2 2 G H5' H 1 4.537 . . . . . . . . . . . 6814 1 17 . 1 1 2 2 G H5'' H 1 4.132 . . . . . . . . . . . 6814 1 18 . 1 1 2 2 G H8 H 1 8.146 . . . . . . . . . . . 6814 1 19 . 1 1 3 3 G H1 H 1 12.948 . . . . . . . . . . . 6814 1 20 . 1 1 3 3 G H1' H 1 5.717 . . . . . . . . . . . 6814 1 21 . 1 1 3 3 G H21 H 1 7.977 . . . . . . . . . . . 6814 1 22 . 1 1 3 3 G H22 H 1 6.611 . . . . . . . . . . . 6814 1 23 . 1 1 3 3 G H3' H 1 4.232 . . . . . . . . . . . 6814 1 24 . 1 1 3 3 G H4' H 1 4.235 . . . . . . . . . . . 6814 1 25 . 1 1 3 3 G H5' H 1 4.167 . . . . . . . . . . . 6814 1 26 . 1 1 3 3 G H8 H 1 7.289 . . . . . . . . . . . 6814 1 27 . 1 1 4 4 A H1' H 1 6.029 . . . . . . . . . . . 6814 1 28 . 1 1 4 4 A H2 H 1 7.719 . . . . . . . . . . . 6814 1 29 . 1 1 4 4 A H3' H 1 4.653 . . . . . . . . . . . 6814 1 30 . 1 1 4 4 A H4' H 1 4.644 . . . . . . . . . . . 6814 1 31 . 1 1 4 4 A H8 H 1 7.980 . . . . . . . . . . . 6814 1 32 . 1 1 5 5 C H1' H 1 5.214 . . . . . . . . . . . 6814 1 33 . 1 1 5 5 C H3' H 1 4.232 . . . . . . . . . . . 6814 1 34 . 1 1 5 5 C H4' H 1 4.403 . . . . . . . . . . . 6814 1 35 . 1 1 5 5 C H41 H 1 7.698 . . . . . . . . . . . 6814 1 36 . 1 1 5 5 C H42 H 1 6.339 . . . . . . . . . . . 6814 1 37 . 1 1 5 5 C H5 H 1 5.167 . . . . . . . . . . . 6814 1 38 . 1 1 5 5 C H5' H 1 4.437 . . . . . . . . . . . 6814 1 39 . 1 1 5 5 C H5'' H 1 4.046 . . . . . . . . . . . 6814 1 40 . 1 1 5 5 C H6 H 1 7.245 . . . . . . . . . . . 6814 1 41 . 1 1 6 6 G H1 H 1 11.890 . . . . . . . . . . . 6814 1 42 . 1 1 6 6 G H1' H 1 5.694 . . . . . . . . . . . 6814 1 43 . 1 1 6 6 G H21 H 1 8.074 . . . . . . . . . . . 6814 1 44 . 1 1 6 6 G H22 H 1 6.444 . . . . . . . . . . . 6814 1 45 . 1 1 6 6 G H3' H 1 4.566 . . . . . . . . . . . 6814 1 46 . 1 1 6 6 G H4' H 1 4.437 . . . . . . . . . . . 6814 1 47 . 1 1 6 6 G H5' H 1 4.072 . . . . . . . . . . . 6814 1 48 . 1 1 6 6 G H5'' H 1 4.470 . . . . . . . . . . . 6814 1 49 . 1 1 6 6 G H8 H 1 7.499 . . . . . . . . . . . 6814 1 50 . 1 1 7 7 A H1' H 1 5.863 . . . . . . . . . . . 6814 1 51 . 1 1 7 7 A H2 H 1 8.590 . . . . . . . . . . . 6814 1 52 . 1 1 7 7 A H3' H 1 4.736 . . . . . . . . . . . 6814 1 53 . 1 1 7 7 A H5' H 1 4.335 . . . . . . . . . . . 6814 1 54 . 1 1 7 7 A H5'' H 1 4.558 . . . . . . . . . . . 6814 1 55 . 1 1 7 7 A H8 H 1 8.213 . . . . . . . . . . . 6814 1 56 . 1 1 8 8 A H1' H 1 5.875 . . . . . . . . . . . 6814 1 57 . 1 1 8 8 A H2 H 1 7.535 . . . . . . . . . . . 6814 1 58 . 1 1 8 8 A H3' H 1 4.684 . . . . . . . . . . . 6814 1 59 . 1 1 8 8 A H4' H 1 4.683 . . . . . . . . . . . 6814 1 60 . 1 1 8 8 A H5' H 1 4.473 . . . . . . . . . . . 6814 1 61 . 1 1 8 8 A H8 H 1 8.137 . . . . . . . . . . . 6814 1 62 . 1 1 9 9 G H1 H 1 11.260 . . . . . . . . . . . 6814 1 63 . 1 1 9 9 G H1' H 1 6.289 . . . . . . . . . . . 6814 1 64 . 1 1 9 9 G H3' H 1 4.919 . . . . . . . . . . . 6814 1 65 . 1 1 9 9 G H4' H 1 4.725 . . . . . . . . . . . 6814 1 66 . 1 1 9 9 G H5' H 1 4.240 . . . . . . . . . . . 6814 1 67 . 1 1 9 9 G H5'' H 1 4.764 . . . . . . . . . . . 6814 1 68 . 1 1 9 9 G H8 H 1 8.027 . . . . . . . . . . . 6814 1 69 . 1 1 10 10 U H1' H 1 6.281 . . . . . . . . . . . 6814 1 70 . 1 1 10 10 U H2' H 1 4.572 . . . . . . . . . . . 6814 1 71 . 1 1 10 10 U H3' H 1 4.945 . . . . . . . . . . . 6814 1 72 . 1 1 10 10 U H4' H 1 4.743 . . . . . . . . . . . 6814 1 73 . 1 1 10 10 U H5 H 1 6.109 . . . . . . . . . . . 6814 1 74 . 1 1 10 10 U H5' H 1 4.384 . . . . . . . . . . . 6814 1 75 . 1 1 10 10 U H6 H 1 7.982 . . . . . . . . . . . 6814 1 76 . 1 1 11 11 G H1 H 1 11.232 . . . . . . . . . . . 6814 1 77 . 1 1 11 11 G H1' H 1 5.953 . . . . . . . . . . . 6814 1 78 . 1 1 11 11 G H3' H 1 4.584 . . . . . . . . . . . 6814 1 79 . 1 1 11 11 G H4' H 1 4.584 . . . . . . . . . . . 6814 1 80 . 1 1 11 11 G H5' H 1 4.566 . . . . . . . . . . . 6814 1 81 . 1 1 11 11 G H5'' H 1 4.210 . . . . . . . . . . . 6814 1 82 . 1 1 11 11 G H8 H 1 7.827 . . . . . . . . . . . 6814 1 83 . 1 1 16 16 G H1 H 1 10.382 . . . . . . . . . . . 6814 1 84 . 1 1 16 16 G H1' H 1 5.696 . . . . . . . . . . . 6814 1 85 . 1 1 16 16 G H21 H 1 6.001 . . . . . . . . . . . 6814 1 86 . 1 1 16 16 G H3' H 1 4.581 . . . . . . . . . . . 6814 1 87 . 1 1 16 16 G H8 H 1 7.512 . . . . . . . . . . . 6814 1 88 . 1 1 17 17 G H1 H 1 11.032 . . . . . . . . . . . 6814 1 89 . 1 1 17 17 G H1' H 1 5.108 . . . . . . . . . . . 6814 1 90 . 1 1 17 17 G H3' H 1 4.344 . . . . . . . . . . . 6814 1 91 . 1 1 17 17 G H4' H 1 4.304 . . . . . . . . . . . 6814 1 92 . 1 1 17 17 G H5' H 1 4.443 . . . . . . . . . . . 6814 1 93 . 1 1 17 17 G H5'' H 1 3.989 . . . . . . . . . . . 6814 1 94 . 1 1 17 17 G H8 H 1 7.254 . . . . . . . . . . . 6814 1 95 . 1 1 18 18 C H1' H 1 5.196 . . . . . . . . . . . 6814 1 96 . 1 1 18 18 C H3' H 1 4.273 . . . . . . . . . . . 6814 1 97 . 1 1 18 18 C H4' H 1 4.429 . . . . . . . . . . . 6814 1 98 . 1 1 18 18 C H42 H 1 5.631 . . . . . . . . . . . 6814 1 99 . 1 1 18 18 C H41 H 1 6.171 . . . . . . . . . . . 6814 1 100 . 1 1 18 18 C H5 H 1 5.086 . . . . . . . . . . . 6814 1 101 . 1 1 18 18 C H5' H 1 3.787 . . . . . . . . . . . 6814 1 102 . 1 1 18 18 C H5'' H 1 3.601 . . . . . . . . . . . 6814 1 103 . 1 1 18 18 C H6 H 1 6.974 . . . . . . . . . . . 6814 1 104 . 1 1 19 19 G H1 H 1 12.625 . . . . . . . . . . . 6814 1 105 . 1 1 19 19 G H1' H 1 5.624 . . . . . . . . . . . 6814 1 106 . 1 1 19 19 G H21 H 1 8.312 . . . . . . . . . . . 6814 1 107 . 1 1 19 19 G H22 H 1 6.892 . . . . . . . . . . . 6814 1 108 . 1 1 19 19 G H3' H 1 4.005 . . . . . . . . . . . 6814 1 109 . 1 1 19 19 G H4' H 1 4.408 . . . . . . . . . . . 6814 1 110 . 1 1 19 19 G H5' H 1 3.987 . . . . . . . . . . . 6814 1 111 . 1 1 19 19 G H5'' H 1 4.268 . . . . . . . . . . . 6814 1 112 . 1 1 19 19 G H8 H 1 7.215 . . . . . . . . . . . 6814 1 113 . 1 1 20 20 C H1' H 1 5.492 . . . . . . . . . . . 6814 1 114 . 1 1 20 20 C H3' H 1 4.243 . . . . . . . . . . . 6814 1 115 . 1 1 20 20 C H4' H 1 4.419 . . . . . . . . . . . 6814 1 116 . 1 1 20 20 C H41 H 1 6.847 . . . . . . . . . . . 6814 1 117 . 1 1 20 20 C H42 H 1 5.970 . . . . . . . . . . . 6814 1 118 . 1 1 20 20 C H5 H 1 5.150 . . . . . . . . . . . 6814 1 119 . 1 1 20 20 C H5' H 1 4.514 . . . . . . . . . . . 6814 1 120 . 1 1 20 20 C H5'' H 1 4.051 . . . . . . . . . . . 6814 1 121 . 1 1 20 20 C H6 H 1 7.478 . . . . . . . . . . . 6814 1 122 . 1 1 21 21 U H1' H 1 5.625 . . . . . . . . . . . 6814 1 123 . 1 1 21 21 U H2' H 1 6.626 . . . . . . . . . . . 6814 1 124 . 1 1 21 21 U H3 H 1 11.902 . . . . . . . . . . . 6814 1 125 . 1 1 21 21 U H3' H 1 4.522 . . . . . . . . . . . 6814 1 126 . 1 1 21 21 U H4' H 1 4.361 . . . . . . . . . . . 6814 1 127 . 1 1 21 21 U H5 H 1 5.706 . . . . . . . . . . . 6814 1 128 . 1 1 21 21 U H5' H 1 4.502 . . . . . . . . . . . 6814 1 129 . 1 1 21 21 U H5'' H 1 4.075 . . . . . . . . . . . 6814 1 130 . 1 1 21 21 U H6 H 1 7.757 . . . . . . . . . . . 6814 1 131 . 1 1 22 22 U H1' H 1 6.112 . . . . . . . . . . . 6814 1 132 . 1 1 22 22 U H3' H 1 4.011 . . . . . . . . . . . 6814 1 133 . 1 1 22 22 U H4' H 1 4.483 . . . . . . . . . . . 6814 1 134 . 1 1 22 22 U H5 H 1 5.856 . . . . . . . . . . . 6814 1 135 . 1 1 22 22 U H5' H 1 4.245 . . . . . . . . . . . 6814 1 136 . 1 1 22 22 U H5'' H 1 4.035 . . . . . . . . . . . 6814 1 137 . 1 1 22 22 U H6 H 1 8.021 . . . . . . . . . . . 6814 1 138 . 1 1 23 23 C H1' H 1 5.936 . . . . . . . . . . . 6814 1 139 . 1 1 23 23 C H3' H 1 4.475 . . . . . . . . . . . 6814 1 140 . 1 1 23 23 C H4' H 1 3.789 . . . . . . . . . . . 6814 1 141 . 1 1 23 23 C H5 H 1 6.121 . . . . . . . . . . . 6814 1 142 . 1 1 23 23 C H5' H 1 3.613 . . . . . . . . . . . 6814 1 143 . 1 1 23 23 C H5'' H 1 2.686 . . . . . . . . . . . 6814 1 144 . 1 1 23 23 C H6 H 1 7.695 . . . . . . . . . . . 6814 1 145 . 1 1 24 24 G H2' H 1 4.802 . . . . . . . . . . . 6814 1 146 . 1 1 24 24 G H1 H 1 9.840 . . . . . . . . . . . 6814 1 147 . 1 1 24 24 G H1' H 1 5.973 . . . . . . . . . . . 6814 1 148 . 1 1 24 24 G H3' H 1 5.604 . . . . . . . . . . . 6814 1 149 . 1 1 24 24 G H4' H 1 4.401 . . . . . . . . . . . 6814 1 150 . 1 1 24 24 G H5' H 1 4.178 . . . . . . . . . . . 6814 1 151 . 1 1 24 24 G H5'' H 1 4.375 . . . . . . . . . . . 6814 1 152 . 1 1 24 24 G H8 H 1 7.864 . . . . . . . . . . . 6814 1 153 . 1 1 25 25 G H1 H 1 13.295 . . . . . . . . . . . 6814 1 154 . 1 1 25 25 G H1' H 1 4.389 . . . . . . . . . . . 6814 1 155 . 1 1 25 25 G H21 H 1 8.478 . . . . . . . . . . . 6814 1 156 . 1 1 25 25 G H22 H 1 6.808 . . . . . . . . . . . 6814 1 157 . 1 1 25 25 G H3' H 1 4.172 . . . . . . . . . . . 6814 1 158 . 1 1 25 25 G H4' H 1 4.357 . . . . . . . . . . . 6814 1 159 . 1 1 25 25 G H5' H 1 4.219 . . . . . . . . . . . 6814 1 160 . 1 1 25 25 G H5'' H 1 4.423 . . . . . . . . . . . 6814 1 161 . 1 1 25 25 G H8 H 1 8.320 . . . . . . . . . . . 6814 1 162 . 1 1 26 26 C H1' H 1 5.923 . . . . . . . . . . . 6814 1 163 . 1 1 26 26 C H3' H 1 4.859 . . . . . . . . . . . 6814 1 164 . 1 1 26 26 C H4' H 1 4.407 . . . . . . . . . . . 6814 1 165 . 1 1 26 26 C H41 H 1 6.503 . . . . . . . . . . . 6814 1 166 . 1 1 26 26 C H42 H 1 8.190 . . . . . . . . . . . 6814 1 167 . 1 1 26 26 C H5 H 1 4.951 . . . . . . . . . . . 6814 1 168 . 1 1 26 26 C H5' H 1 4.054 . . . . . . . . . . . 6814 1 169 . 1 1 26 26 C H5'' H 1 4.545 . . . . . . . . . . . 6814 1 170 . 1 1 26 26 C H6 H 1 7.696 . . . . . . . . . . . 6814 1 171 . 1 1 27 27 G H1 H 1 10.960 . . . . . . . . . . . 6814 1 172 . 1 1 27 27 G H1' H 1 5.711 . . . . . . . . . . . 6814 1 173 . 1 1 27 27 G H21 H 1 6.190 . . . . . . . . . . . 6814 1 174 . 1 1 27 27 G H22 H 1 6.925 . . . . . . . . . . . 6814 1 175 . 1 1 27 27 G H3' H 1 4.584 . . . . . . . . . . . 6814 1 176 . 1 1 27 27 G H4' H 1 4.450 . . . . . . . . . . . 6814 1 177 . 1 1 27 27 G H5' H 1 4.065 . . . . . . . . . . . 6814 1 178 . 1 1 27 27 G H5'' H 1 4.529 . . . . . . . . . . . 6814 1 179 . 1 1 27 27 G H8 H 1 7.028 . . . . . . . . . . . 6814 1 180 . 1 1 28 28 U H1' H 1 5.338 . . . . . . . . . . . 6814 1 181 . 1 1 28 28 U H3 H 1 12.069 . . . . . . . . . . . 6814 1 182 . 1 1 28 28 U H3' H 1 4.337 . . . . . . . . . . . 6814 1 183 . 1 1 28 28 U H4' H 1 4.319 . . . . . . . . . . . 6814 1 184 . 1 1 28 28 U H5 H 1 4.352 . . . . . . . . . . . 6814 1 185 . 1 1 28 28 U H5' H 1 4.473 . . . . . . . . . . . 6814 1 186 . 1 1 28 28 U H6 H 1 7.476 . . . . . . . . . . . 6814 1 187 . 1 1 29 29 G H1 H 1 11.126 . . . . . . . . . . . 6814 1 188 . 1 1 29 29 G H1' H 1 6.009 . . . . . . . . . . . 6814 1 189 . 1 1 29 29 G H21 H 1 8.630 . . . . . . . . . . . 6814 1 190 . 1 1 29 29 G H22 H 1 6.547 . . . . . . . . . . . 6814 1 191 . 1 1 29 29 G H3' H 1 4.191 . . . . . . . . . . . 6814 1 192 . 1 1 29 29 G H4' H 1 4.444 . . . . . . . . . . . 6814 1 193 . 1 1 29 29 G H5' H 1 4.251 . . . . . . . . . . . 6814 1 194 . 1 1 29 29 G H5'' H 1 4.043 . . . . . . . . . . . 6814 1 195 . 1 1 29 29 G H8 H 1 7.843 . . . . . . . . . . . 6814 1 196 . 1 1 30 30 U H1' H 1 6.168 . . . . . . . . . . . 6814 1 197 . 1 1 30 30 U H3' H 1 5.029 . . . . . . . . . . . 6814 1 198 . 1 1 30 30 U H4' H 1 4.633 . . . . . . . . . . . 6814 1 199 . 1 1 30 30 U H5 H 1 6.044 . . . . . . . . . . . 6814 1 200 . 1 1 30 30 U H5' H 1 4.339 . . . . . . . . . . . 6814 1 201 . 1 1 30 30 U H5'' H 1 4.700 . . . . . . . . . . . 6814 1 202 . 1 1 30 30 U H6 H 1 8.009 . . . . . . . . . . . 6814 1 203 . 1 1 31 31 G H1 H 1 11.743 . . . . . . . . . . . 6814 1 204 . 1 1 31 31 G H1' H 1 5.996 . . . . . . . . . . . 6814 1 205 . 1 1 31 31 G H21 H 1 5.996 . . . . . . . . . . . 6814 1 206 . 1 1 31 31 G H22 H 1 8.583 . . . . . . . . . . . 6814 1 207 . 1 1 31 31 G H3' H 1 5.155 . . . . . . . . . . . 6814 1 208 . 1 1 31 31 G H4' H 1 3.993 . . . . . . . . . . . 6814 1 209 . 1 1 31 31 G H5' H 1 4.274 . . . . . . . . . . . 6814 1 210 . 1 1 31 31 G H8 H 1 7.115 . . . . . . . . . . . 6814 1 211 . 1 1 32 32 A H1' H 1 5.876 . . . . . . . . . . . 6814 1 212 . 1 1 32 32 A H2 H 1 6.360 . . . . . . . . . . . 6814 1 213 . 1 1 32 32 A H3' H 1 4.494 . . . . . . . . . . . 6814 1 214 . 1 1 32 32 A H4' H 1 4.272 . . . . . . . . . . . 6814 1 215 . 1 1 32 32 A H5' H 1 4.072 . . . . . . . . . . . 6814 1 216 . 1 1 32 32 A H8 H 1 8.254 . . . . . . . . . . . 6814 1 217 . 1 1 33 33 A H1' H 1 5.972 . . . . . . . . . . . 6814 1 218 . 1 1 33 33 A H2 H 1 6.912 . . . . . . . . . . . 6814 1 219 . 1 1 33 33 A H3' H 1 4.426 . . . . . . . . . . . 6814 1 220 . 1 1 33 33 A H4' H 1 4.505 . . . . . . . . . . . 6814 1 221 . 1 1 33 33 A H5' H 1 4.081 . . . . . . . . . . . 6814 1 222 . 1 1 33 33 A H5'' H 1 4.527 . . . . . . . . . . . 6814 1 223 . 1 1 33 33 A H61 H 1 9.260 . . . . . . . . . . . 6814 1 224 . 1 1 33 33 A H62 H 1 6.928 . . . . . . . . . . . 6814 1 225 . 1 1 33 33 A H8 H 1 7.873 . . . . . . . . . . . 6814 1 226 . 1 1 34 34 A H1' H 1 5.373 . . . . . . . . . . . 6814 1 227 . 1 1 34 34 A H2 H 1 7.363 . . . . . . . . . . . 6814 1 228 . 1 1 34 34 A H3' H 1 4.925 . . . . . . . . . . . 6814 1 229 . 1 1 34 34 A H61 H 1 6.730 . . . . . . . . . . . 6814 1 230 . 1 1 34 34 A H62 H 1 9.054 . . . . . . . . . . . 6814 1 231 . 1 1 34 34 A H8 H 1 7.436 . . . . . . . . . . . 6814 1 232 . 1 1 35 35 A H1' H 1 6.063 . . . . . . . . . . . 6814 1 233 . 1 1 35 35 A H2 H 1 7.970 . . . . . . . . . . . 6814 1 234 . 1 1 35 35 A H3' H 1 4.900 . . . . . . . . . . . 6814 1 235 . 1 1 35 35 A H4' H 1 4.692 . . . . . . . . . . . 6814 1 236 . 1 1 35 35 A H5' H 1 4.219 . . . . . . . . . . . 6814 1 237 . 1 1 35 35 A H5'' H 1 4.459 . . . . . . . . . . . 6814 1 238 . 1 1 35 35 A H8 H 1 7.423 . . . . . . . . . . . 6814 1 239 . 1 1 36 36 C H1' H 1 5.426 . . . . . . . . . . . 6814 1 240 . 1 1 36 36 C H3' H 1 4.571 . . . . . . . . . . . 6814 1 241 . 1 1 36 36 C H4' H 1 4.385 . . . . . . . . . . . 6814 1 242 . 1 1 36 36 C H41 H 1 6.246 . . . . . . . . . . . 6814 1 243 . 1 1 36 36 C H42 H 1 8.077 . . . . . . . . . . . 6814 1 244 . 1 1 36 36 C H5 H 1 5.556 . . . . . . . . . . . 6814 1 245 . 1 1 36 36 C H5' H 1 4.076 . . . . . . . . . . . 6814 1 246 . 1 1 36 36 C H5'' H 1 4.511 . . . . . . . . . . . 6814 1 247 . 1 1 36 36 C H6 H 1 7.535 . . . . . . . . . . . 6814 1 248 . 1 1 37 37 G H1 H 1 12.484 . . . . . . . . . . . 6814 1 249 . 1 1 37 37 G H1' H 1 5.659 . . . . . . . . . . . 6814 1 250 . 1 1 37 37 G H3' H 1 4.244 . . . . . . . . . . . 6814 1 251 . 1 1 37 37 G H4' H 1 4.564 . . . . . . . . . . . 6814 1 252 . 1 1 37 37 G H5' H 1 4.068 . . . . . . . . . . . 6814 1 253 . 1 1 37 37 G H5'' H 1 4.402 . . . . . . . . . . . 6814 1 254 . 1 1 37 37 G H8 H 1 7.214 . . . . . . . . . . . 6814 1 255 . 1 1 38 38 U H1' H 1 5.475 . . . . . . . . . . . 6814 1 256 . 1 1 38 38 U H3 H 1 14.048 . . . . . . . . . . . 6814 1 257 . 1 1 38 38 U H3' H 1 4.375 . . . . . . . . . . . 6814 1 258 . 1 1 38 38 U H4' H 1 4.359 . . . . . . . . . . . 6814 1 259 . 1 1 38 38 U H5 H 1 5.149 . . . . . . . . . . . 6814 1 260 . 1 1 38 38 U H5' H 1 4.092 . . . . . . . . . . . 6814 1 261 . 1 1 38 38 U H5'' H 1 4.508 . . . . . . . . . . . 6814 1 262 . 1 1 38 38 U H6 H 1 7.694 . . . . . . . . . . . 6814 1 263 . 1 1 39 39 C H1' H 1 5.545 . . . . . . . . . . . 6814 1 264 . 1 1 39 39 C H3' H 1 4.314 . . . . . . . . . . . 6814 1 265 . 1 1 39 39 C H4' H 1 4.441 . . . . . . . . . . . 6814 1 266 . 1 1 39 39 C H41 H 1 6.611 . . . . . . . . . . . 6814 1 267 . 1 1 39 39 C H42 H 1 7.993 . . . . . . . . . . . 6814 1 268 . 1 1 39 39 C H5 H 1 5.564 . . . . . . . . . . . 6814 1 269 . 1 1 39 39 C H5' H 1 4.082 . . . . . . . . . . . 6814 1 270 . 1 1 39 39 C H5'' H 1 4.455 . . . . . . . . . . . 6814 1 271 . 1 1 39 39 C H6 H 1 7.781 . . . . . . . . . . . 6814 1 272 . 1 1 40 40 U H1' H 1 5.571 . . . . . . . . . . . 6814 1 273 . 1 1 40 40 U H3 H 1 12.067 . . . . . . . . . . . 6814 1 274 . 1 1 40 40 U H3' H 1 4.557 . . . . . . . . . . . 6814 1 275 . 1 1 40 40 U H4' H 1 4.369 . . . . . . . . . . . 6814 1 276 . 1 1 40 40 U H5 H 1 5.652 . . . . . . . . . . . 6814 1 277 . 1 1 40 40 U H5' H 1 4.040 . . . . . . . . . . . 6814 1 278 . 1 1 40 40 U H5'' H 1 4.500 . . . . . . . . . . . 6814 1 279 . 1 1 40 40 U H6 H 1 7.929 . . . . . . . . . . . 6814 1 280 . 1 1 41 41 C H1' H 1 6.120 . . . . . . . . . . . 6814 1 281 . 1 1 41 41 C H3' H 1 5.014 . . . . . . . . . . . 6814 1 282 . 1 1 41 41 C H4' H 1 4.392 . . . . . . . . . . . 6814 1 283 . 1 1 41 41 C H41 H 1 8.216 . . . . . . . . . . . 6814 1 284 . 1 1 41 41 C H42 H 1 6.648 . . . . . . . . . . . 6814 1 285 . 1 1 41 41 C H5 H 1 5.672 . . . . . . . . . . . 6814 1 286 . 1 1 41 41 C H5' H 1 4.561 . . . . . . . . . . . 6814 1 287 . 1 1 41 41 C H5'' H 1 4.101 . . . . . . . . . . . 6814 1 288 . 1 1 41 41 C H6 H 1 7.614 . . . . . . . . . . . 6814 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6814 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6814 2 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 . 2 2 1 1 GTP HN1 H 1 10.767 . . . . . . . . . . . 6814 2 2 . 2 2 1 1 GTP H1' H 1 5.957 . . . . . . . . . . . 6814 2 3 . 2 2 1 1 GTP H3' H 1 4.552 . . . . . . . . . . . 6814 2 4 . 2 2 1 1 GTP H4' H 1 4.379 . . . . . . . . . . . 6814 2 5 . 2 2 1 1 GTP H5' H 1 4.612 . . . . . . . . . . . 6814 2 6 . 2 2 1 1 GTP H5'' H 1 4.342 . . . . . . . . . . . 6814 2 7 . 2 2 1 1 GTP H8 H 1 8.143 . . . . . . . . . . . 6814 2 stop_ save_