################################### # 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 25416 _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' . . . 25416 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 2 2 G H1' H 1 5.783 0.005 3 1 . . . A 2 G H1' . 25416 1 2 . 1 1 2 2 G H2' H 1 4.760 0.005 1 1 . . . A 2 G H2' . 25416 1 3 . 1 1 2 2 G H8 H 1 7.890 0.005 1 1 . . . A 2 G H8 . 25416 1 4 . 1 1 3 3 A H1' H 1 5.882 0.005 3 1 . . . A 3 A H1' . 25416 1 5 . 1 1 3 3 A H2 H 1 7.880 0.005 1 1 . . . A 3 A H2 . 25416 1 6 . 1 1 3 3 A H2' H 1 4.713 0.005 3 1 . . . A 3 A H2' . 25416 1 7 . 1 1 3 3 A H8 H 1 8.380 0.005 3 1 . . . A 3 A H8 . 25416 1 8 . 1 1 4 4 U H1' H 1 5.544 0.005 4 1 . . . A 4 U H1' . 25416 1 9 . 1 1 4 4 U H2' H 1 4.564 0.005 2 1 . . . A 4 U H2' . 25416 1 10 . 1 1 4 4 U H3 H 1 14.139 0.01 5 1 . . . A 4 U H3 . 25416 1 11 . 1 1 4 4 U H5 H 1 5.140 0.005 1 1 . . . A 4 U H5 . 25416 1 12 . 1 1 4 4 U H6 H 1 7.600 0.005 4 1 . . . A 4 U H6 . 25416 1 13 . 1 1 5 5 U H1' H 1 5.476 0.005 3 1 . . . A 5 U H1' . 25416 1 14 . 1 1 5 5 U H3 H 1 11.925 0.01 11 1 . . . A 5 U H3 . 25416 1 15 . 1 1 5 5 U H5 H 1 5.510 0.005 1 1 . . . A 5 U H5 . 25416 1 16 . 1 1 5 5 U H6 H 1 7.935 0.005 4 1 . . . A 5 U H6 . 25416 1 17 . 1 1 6 6 U H1' H 1 5.465 0.005 4 1 . . . A 6 U H1' . 25416 1 18 . 1 1 6 6 U H2' H 1 4.558 0.005 2 1 . . . A 6 U H2' . 25416 1 19 . 1 1 6 6 U H3 H 1 13.506 0.01 15 1 . . . A 6 U H3 . 25416 1 20 . 1 1 6 6 U H5 H 1 5.529 0.005 1 1 . . . A 6 U H5 . 25416 1 21 . 1 1 6 6 U H6 H 1 7.941 0.005 5 1 . . . A 6 U H6 . 25416 1 22 . 1 1 7 7 G H1 H 1 12.414 0.01 8 1 . . . A 7 G H1 . 25416 1 23 . 1 1 7 7 G H1' H 1 5.681 0.005 4 1 . . . A 7 G H1' . 25416 1 24 . 1 1 7 7 G H2' H 1 4.415 0.005 2 1 . . . A 7 G H2' . 25416 1 25 . 1 1 7 7 G H8 H 1 7.677 0.005 7 1 . . . A 7 G H8 . 25416 1 26 . 1 1 8 8 C H1' H 1 5.320 0.005 2 1 . . . A 8 C H1' . 25416 1 27 . 1 1 8 8 C H5 H 1 5.169 0.01 4 1 . . . A 8 C H5 . 25416 1 28 . 1 1 8 8 C H6 H 1 7.612 0.01 7 1 . . . A 8 C H6 . 25416 1 29 . 1 1 8 8 C H41 H 1 8.283 0.005 3 1 . . . A 8 C H41 . 25416 1 30 . 1 1 8 8 C H42 H 1 6.868 0.005 3 1 . . . A 8 C H42 . 25416 1 31 . 1 1 9 9 A H1' H 1 5.781 0.005 4 1 . . . A 9 A H1' . 25416 1 32 . 1 1 9 9 A H2 H 1 7.056 0.005 5 1 . . . A 9 A H2 . 25416 1 33 . 1 1 9 9 A H2' H 1 4.467 0.005 2 1 . . . A 9 A H2' . 25416 1 34 . 1 1 9 9 A H8 H 1 7.898 0.005 4 1 . . . A 9 A H8 . 25416 1 35 . 1 1 10 10 G H1' H 1 5.883 0.005 3 1 . . . A 10 G H1' . 25416 1 36 . 1 1 10 10 G H8 H 1 7.595 0.005 3 1 . . . A 10 G H8 . 25416 1 37 . 1 1 11 11 G H1 H 1 13.079 0.01 3 1 . . . A 11 G H1 . 25416 1 38 . 1 1 11 11 G H1' H 1 5.514 0.005 1 1 . . . A 11 G H1' . 25416 1 39 . 1 1 11 11 G H2' H 1 4.580 0.01 2 1 . . . A 11 G H2' . 25416 1 40 . 1 1 11 11 G H22 H 1 5.878 0.005 1 1 . . . A 11 G H22 . 25416 1 41 . 1 1 12 12 C H1' H 1 5.522 0.005 3 1 . . . A 12 C H1' . 25416 1 42 . 1 1 12 12 C H2' H 1 4.259 0.005 2 1 . . . A 12 C H2' . 25416 1 43 . 1 1 12 12 C H5 H 1 5.130 0.01 3 1 . . . A 12 C H5 . 25416 1 44 . 1 1 12 12 C H6 H 1 7.500 0.01 4 1 . . . A 12 C H6 . 25416 1 45 . 1 1 12 12 C H41 H 1 8.416 0.005 3 1 . . . A 12 C H41 . 25416 1 46 . 1 1 12 12 C H42 H 1 6.976 0.005 3 1 . . . A 12 C H42 . 25416 1 47 . 1 1 13 13 C H1' H 1 5.352 0.005 3 1 . . . A 13 C H1' . 25416 1 48 . 1 1 13 13 C H2' H 1 4.507 0.005 2 1 . . . A 13 C H2' . 25416 1 49 . 1 1 13 13 C H5 H 1 5.373 0.01 5 1 . . . A 13 C H5 . 25416 1 50 . 1 1 13 13 C H6 H 1 7.673 0.01 9 1 . . . A 13 C H6 . 25416 1 51 . 1 1 13 13 C H41 H 1 8.222 0.005 3 1 . . . A 13 C H41 . 25416 1 52 . 1 1 13 13 C H42 H 1 6.912 0.005 3 1 . . . A 13 C H42 . 25416 1 53 . 1 1 14 14 U H1' H 1 5.516 0.005 4 1 . . . A 14 U H1' . 25416 1 54 . 1 1 14 14 U H2' H 1 4.252 0.005 3 1 . . . A 14 U H2' . 25416 1 55 . 1 1 14 14 U H3 H 1 11.665 0.01 11 1 . . . A 14 U H3 . 25416 1 56 . 1 1 14 14 U H5 H 1 5.736 0.005 5 1 . . . A 14 U H5 . 25416 1 57 . 1 1 14 14 U H6 H 1 7.802 0.005 9 1 . . . A 14 U H6 . 25416 1 58 . 1 1 15 15 A H1' H 1 5.939 0.005 5 1 . . . A 15 A H1' . 25416 1 59 . 1 1 15 15 A H2 H 1 7.417 0.005 4 1 . . . A 15 A H2 . 25416 1 60 . 1 1 15 15 A H2' H 1 4.519 0.005 3 1 . . . A 15 A H2' . 25416 1 61 . 1 1 15 15 A H3' H 1 4.613 0.005 2 1 . . . A 15 A H3' . 25416 1 62 . 1 1 15 15 A H8 H 1 8.250 0.005 11 1 . . . A 15 A H8 . 25416 1 63 . 1 1 16 16 C H1' H 1 5.139 0.005 4 1 . . . A 16 C H1' . 25416 1 64 . 1 1 16 16 C H5 H 1 5.360 0.01 5 1 . . . A 16 C H5 . 25416 1 65 . 1 1 16 16 C H6 H 1 7.421 0.01 11 1 . . . A 16 C H6 . 25416 1 66 . 1 1 16 16 C H41 H 1 8.096 0.005 1 1 . . . A 16 C H41 . 25416 1 67 . 1 1 16 16 C H42 H 1 6.921 0.005 1 1 . . . A 16 C H42 . 25416 1 68 . 1 1 17 17 C H1' H 1 5.302 0.005 3 1 . . . A 17 C H1' . 25416 1 69 . 1 1 17 17 C H2' H 1 4.178 0.005 2 1 . . . A 17 C H2' . 25416 1 70 . 1 1 17 17 C H5 H 1 5.365 0.01 5 1 . . . A 17 C H5 . 25416 1 71 . 1 1 17 17 C H6 H 1 7.596 0.01 9 1 . . . A 17 C H6 . 25416 1 72 . 1 1 17 17 C H41 H 1 8.224 0.005 1 1 . . . A 17 C H41 . 25416 1 73 . 1 1 17 17 C H42 H 1 6.933 0.005 1 1 . . . A 17 C H42 . 25416 1 74 . 1 1 18 18 A H1' H 1 5.822 0.005 5 1 . . . A 18 A H1' . 25416 1 75 . 1 1 18 18 A H2 H 1 7.425 0.005 4 1 . . . A 18 A H2 . 25416 1 76 . 1 1 18 18 A H2' H 1 4.357 0.005 3 1 . . . A 18 A H2' . 25416 1 77 . 1 1 18 18 A H3' H 1 4.690 0.005 3 1 . . . A 18 A H3' . 25416 1 78 . 1 1 18 18 A H8 H 1 8.000 0.005 11 1 . . . A 18 A H8 . 25416 1 79 . 1 1 19 19 G H1 H 1 10.464 0.01 2 1 . . . A 19 G H1 . 25416 1 80 . 1 1 19 19 G H1' H 1 5.449 0.005 7 1 . . . A 19 G H1' . 25416 1 81 . 1 1 19 19 G H2' H 1 4.363 0.005 4 1 . . . A 19 G H2' . 25416 1 82 . 1 1 19 19 G H3' H 1 4.544 0.005 3 1 . . . A 19 G H3' . 25416 1 83 . 1 1 19 19 G H8 H 1 7.340 0.005 10 1 . . . A 19 G H8 . 25416 1 84 . 1 1 20 20 A H1' H 1 5.668 0.005 4 1 . . . A 20 A H1' . 25416 1 85 . 1 1 20 20 A H2 H 1 7.775 0.005 4 1 . . . A 20 A H2 . 25416 1 86 . 1 1 20 20 A H2' H 1 4.617 0.005 3 1 . . . A 20 A H2' . 25416 1 87 . 1 1 20 20 A H3' H 1 4.482 0.005 2 1 . . . A 20 A H3' . 25416 1 88 . 1 1 20 20 A H8 H 1 8.162 0.005 10 1 . . . A 20 A H8 . 25416 1 89 . 1 1 21 21 A H1' H 1 5.573 0.005 5 1 . . . A 21 A H1' . 25416 1 90 . 1 1 21 21 A H2 H 1 7.725 0.005 4 1 . . . A 21 A H2 . 25416 1 91 . 1 1 21 21 A H2' H 1 4.552 0.005 2 1 . . . A 21 A H2' . 25416 1 92 . 1 1 21 21 A H8 H 1 7.959 0.005 8 1 . . . A 21 A H8 . 25416 1 93 . 1 1 22 22 A H1' H 1 5.814 0.005 4 1 . . . A 22 A H1' . 25416 1 94 . 1 1 22 22 A H2' H 1 4.637 0.005 3 1 . . . A 22 A H2' . 25416 1 95 . 1 1 22 22 A H8 H 1 7.981 0.005 7 1 . . . A 22 A H8 . 25416 1 96 . 1 1 23 23 C H5 H 1 5.600 0.005 4 1 . . . A 23 C H5 . 25416 1 97 . 1 1 23 23 C H6 H 1 7.643 0.005 5 1 . . . A 23 C H6 . 25416 1 98 . 1 1 24 24 G H1 H 1 11.919 0.01 3 1 . . . A 24 G H1 . 25416 1 99 . 1 1 24 24 G H1' H 1 5.528 0.005 4 1 . . . A 24 G H1' . 25416 1 100 . 1 1 24 24 G H2' H 1 4.698 0.005 2 1 . . . A 24 G H2' . 25416 1 101 . 1 1 24 24 G H8 H 1 7.596 0.005 2 1 . . . A 24 G H8 . 25416 1 102 . 1 1 25 25 G H1 H 1 12.411 0.01 1 1 . . . A 25 G H1 . 25416 1 103 . 1 1 25 25 G H1' H 1 5.640 0.005 4 1 . . . A 25 G H1' . 25416 1 104 . 1 1 25 25 G H2' H 1 4.391 0.005 3 1 . . . A 25 G H2' . 25416 1 105 . 1 1 25 25 G H3' H 1 4.564 0.005 3 1 . . . A 25 G H3' . 25416 1 106 . 1 1 25 25 G H8 H 1 7.307 0.005 6 1 . . . A 25 G H8 . 25416 1 107 . 1 1 26 26 A H1' H 1 5.924 0.005 4 1 . . . A 26 A H1' . 25416 1 108 . 1 1 26 26 A H2 H 1 7.960 0.005 10 1 . . . A 26 A H2 . 25416 1 109 . 1 1 26 26 A H2' H 1 4.387 0.005 3 1 . . . A 26 A H2' . 25416 1 110 . 1 1 26 26 A H8 H 1 8.036 0.005 10 1 . . . A 26 A H8 . 25416 1 111 . 1 1 27 27 U H1' H 1 5.598 0.005 4 1 . . . A 27 U H1' . 25416 1 112 . 1 1 27 27 U H2' H 1 4.401 0.005 3 1 . . . A 27 U H2' . 25416 1 113 . 1 1 27 27 U H3 H 1 12.235 0.01 1 1 . . . A 27 U H3 . 25416 1 114 . 1 1 27 27 U H5 H 1 5.262 0.005 3 1 . . . A 27 U H5 . 25416 1 115 . 1 1 27 27 U H6 H 1 7.479 0.005 10 1 . . . A 27 U H6 . 25416 1 116 . 1 1 28 28 G H1 H 1 10.296 0.01 9 1 . . . A 28 G H1 . 25416 1 117 . 1 1 28 28 G H1' H 1 5.769 0.005 4 1 . . . A 28 G H1' . 25416 1 118 . 1 1 28 28 G H2' H 1 4.719 0.005 2 1 . . . A 28 G H2' . 25416 1 119 . 1 1 28 28 G H8 H 1 7.700 0.005 8 1 . . . A 28 G H8 . 25416 1 120 . 1 1 29 29 G H1 H 1 12.698 0.01 11 1 . . . A 29 G H1 . 25416 1 121 . 1 1 29 29 G H1' H 1 5.622 0.005 5 1 . . . A 29 G H1' . 25416 1 122 . 1 1 29 29 G H2' H 1 4.511 0.005 3 1 . . . A 29 G H2' . 25416 1 123 . 1 1 29 29 G H3' H 1 4.424 0.005 3 1 . . . A 29 G H3' . 25416 1 124 . 1 1 29 29 G H8 H 1 7.099 0.005 9 1 . . . A 29 G H8 . 25416 1 125 . 1 1 30 30 G H1 H 1 12.490 0.01 6 1 . . . A 30 G H1 . 25416 1 126 . 1 1 30 30 G H1' H 1 5.651 0.005 5 1 . . . A 30 G H1' . 25416 1 127 . 1 1 30 30 G H2' H 1 4.226 0.005 2 1 . . . A 30 G H2' . 25416 1 128 . 1 1 30 30 G H3' H 1 4.562 0.005 2 1 . . . A 30 G H3' . 25416 1 129 . 1 1 30 30 G H8 H 1 7.155 0.005 9 1 . . . A 30 G H8 . 25416 1 130 . 1 1 31 31 A H1' H 1 6.060 0.005 4 1 . . . A 31 A H1' . 25416 1 131 . 1 1 31 31 A H2' H 1 4.858 0.005 1 1 . . . A 31 A H2' . 25416 1 132 . 1 1 31 31 A H3' H 1 4.640 0.005 1 1 . . . A 31 A H3' . 25416 1 133 . 1 1 31 31 A H4' H 1 4.458 0.005 1 1 . . . A 31 A H4' . 25416 1 134 . 1 1 31 31 A H8 H 1 8.027 0.005 5 1 . . . A 31 A H8 . 25416 1 135 . 1 1 32 32 G H2' H 1 4.367 0.005 1 1 . . . A 32 G H2' . 25416 1 136 . 1 1 33 33 U H1' H 1 5.492 0.005 4 1 . . . A 33 U H1' . 25416 1 137 . 1 1 33 33 U H2' H 1 4.600 0.005 3 1 . . . A 33 U H2' . 25416 1 138 . 1 1 33 33 U H3 H 1 13.389 0.01 1 1 . . . A 33 U H3 . 25416 1 139 . 1 1 33 33 U H5 H 1 4.992 0.005 1 1 . . . A 33 U H5 . 25416 1 140 . 1 1 33 33 U H6 H 1 7.682 0.005 4 1 . . . A 33 U H6 . 25416 1 141 . 1 1 34 34 G H1' H 1 5.707 0.005 4 1 . . . A 34 G H1' . 25416 1 142 . 1 1 34 34 G H2' H 1 4.368 0.005 2 1 . . . A 34 G H2' . 25416 1 143 . 1 1 34 34 G H8 H 1 7.684 0.005 6 1 . . . A 34 G H8 . 25416 1 144 . 1 1 35 35 C H1' H 1 5.324 0.005 3 1 . . . A 35 C H1' . 25416 1 145 . 1 1 35 35 C H2' H 1 4.356 0.005 2 1 . . . A 35 C H2' . 25416 1 146 . 1 1 35 35 C H5 H 1 5.191 0.01 5 1 . . . A 35 C H5 . 25416 1 147 . 1 1 35 35 C H6 H 1 7.610 0.01 9 1 . . . A 35 C H6 . 25416 1 148 . 1 1 35 35 C H41 H 1 8.308 0.005 4 1 . . . A 35 C H41 . 25416 1 149 . 1 1 35 35 C H42 H 1 6.857 0.005 5 1 . . . A 35 C H42 . 25416 1 150 . 1 1 36 36 A H1' H 1 5.909 0.005 4 1 . . . A 36 A H1' . 25416 1 151 . 1 1 36 36 A H2 H 1 6.811 0.005 3 1 . . . A 36 A H2 . 25416 1 152 . 1 1 36 36 A H2' H 1 4.588 0.005 2 1 . . . A 36 A H2' . 25416 1 153 . 1 1 36 36 A H8 H 1 7.916 0.005 8 1 . . . A 36 A H8 . 25416 1 154 . 1 1 37 37 G H1 H 1 10.672 0.01 10 1 . . . A 37 G H1 . 25416 1 155 . 1 1 37 37 G H1' H 1 5.478 0.005 4 1 . . . A 37 G H1' . 25416 1 156 . 1 1 37 37 G H2' H 1 4.612 0.005 2 1 . . . A 37 G H2' . 25416 1 157 . 1 1 37 37 G H8 H 1 6.867 0.005 7 1 . . . A 37 G H8 . 25416 1 158 . 1 1 38 38 A H1' H 1 5.894 0.005 4 1 . . . A 38 A H1' . 25416 1 159 . 1 1 38 38 A H2 H 1 7.878 0.005 2 1 . . . A 38 A H2 . 25416 1 160 . 1 1 38 38 A H2' H 1 4.336 0.005 3 1 . . . A 38 A H2' . 25416 1 161 . 1 1 38 38 A H8 H 1 7.706 0.005 9 1 . . . A 38 A H8 . 25416 1 162 . 1 1 39 39 U H1' H 1 5.707 0.005 3 1 . . . A 39 U H1' . 25416 1 163 . 1 1 39 39 U H2' H 1 4.103 0.005 2 1 . . . A 39 U H2' . 25416 1 164 . 1 1 39 39 U H3 H 1 13.665 0.01 1 1 . . . A 39 U H3 . 25416 1 165 . 1 1 39 39 U H5 H 1 5.084 0.005 2 1 . . . A 39 U H5 . 25416 1 166 . 1 1 39 39 U H6 H 1 7.450 0.005 7 1 . . . A 39 U H6 . 25416 1 stop_ save_