################################### # 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 25415 _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' . . . 25415 1 2 '2D 1H-1H NOESY' . . . 25415 1 3 '2D 1H-1H NOESY' . . . 25415 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 12.666 0.01 6 1 . . . A 7 G H1 . 25415 1 2 . 1 1 1 1 G H1' H 1 5.870 0.005 8 1 . . . A 7 G H1' . 25415 1 3 . 1 1 1 1 G H2' H 1 4.785 0.005 5 1 . . . A 7 G H2' . 25415 1 4 . 1 1 1 1 G H3' H 1 4.555 0.005 4 1 . . . A 7 G H3' . 25415 1 5 . 1 1 1 1 G H4' H 1 4.437 0.005 1 1 . . . A 7 G H4' . 25415 1 6 . 1 1 1 1 G H5' H 1 4.128 0.005 1 4 . . . A 7 G H5' . 25415 1 7 . 1 1 1 1 G H5'' H 1 3.949 0.005 3 4 . . . A 7 G H5'' . 25415 1 8 . 1 1 1 1 G H8 H 1 8.127 0.005 8 1 . . . A 7 G H8 . 25415 1 9 . 1 1 2 2 C H1' H 1 5.504 0.005 7 1 . . . A 8 C H1' . 25415 1 10 . 1 1 2 2 C H2' H 1 4.316 0.005 4 1 . . . A 8 C H2' . 25415 1 11 . 1 1 2 2 C H3' H 1 4.605 0.005 3 1 . . . A 8 C H3' . 25415 1 12 . 1 1 2 2 C H4' H 1 4.461 0.01 1 1 . . . A 8 C H4' . 25415 1 13 . 1 1 2 2 C H5 H 1 5.273 0.01 4 1 . . . A 8 C H5 . 25415 1 14 . 1 1 2 2 C H5'' H 1 4.169 0.005 2 4 . . . A 8 C H5'' . 25415 1 15 . 1 1 2 2 C H6 H 1 7.835 0.005 10 1 . . . A 8 C H6 . 25415 1 16 . 1 1 2 2 C H41 H 1 8.543 0.005 3 1 . . . A 8 C H41 . 25415 1 17 . 1 1 2 2 C H42 H 1 6.823 0.005 3 1 . . . A 8 C H42 . 25415 1 18 . 1 1 2 2 C P P 31 -4.339 0.01 2 1 . . . A 8 C P . 25415 1 19 . 1 1 3 3 A H1' H 1 5.878 0.005 7 1 . . . A 9 A H1' . 25415 1 20 . 1 1 3 3 A H2 H 1 7.198 0.005 2 1 . . . A 9 A H2 . 25415 1 21 . 1 1 3 3 A H2' H 1 4.491 0.005 2 1 . . . A 9 A H2' . 25415 1 22 . 1 1 3 3 A H3' H 1 4.852 0.005 2 1 . . . A 9 A H3' . 25415 1 23 . 1 1 3 3 A H4' H 1 4.391 0.005 1 1 . . . A 9 A H4' . 25415 1 24 . 1 1 3 3 A H5'' H 1 4.185 0.005 2 4 . . . A 9 A H5'' . 25415 1 25 . 1 1 3 3 A H8 H 1 8.045 0.005 7 1 . . . A 9 A H8 . 25415 1 26 . 1 1 3 3 A P P 31 -4.021 0.01 2 1 . . . A 9 A P . 25415 1 27 . 1 1 4 4 G H1' H 1 6.038 0.005 4 1 . . . A 10 G H1' . 25415 1 28 . 1 1 4 4 G H2' H 1 4.500 0.005 1 1 . . . A 10 G H2' . 25415 1 29 . 1 1 4 4 G H3' H 1 4.716 0.005 1 1 . . . A 10 G H3' . 25415 1 30 . 1 1 4 4 G H4' H 1 4.491 0.005 1 1 . . . A 10 G H4' . 25415 1 31 . 1 1 4 4 G H8 H 1 7.679 0.005 2 1 . . . A 10 G H8 . 25415 1 32 . 1 1 5 5 G H1 H 1 13.077 0.01 3 1 . . . A 11 G H1 . 25415 1 33 . 1 1 5 5 G H1' H 1 5.567 0.005 3 1 . . . A 11 G H1' . 25415 1 34 . 1 1 5 5 G H2' H 1 4.583 0.01 3 1 . . . A 11 G H2' . 25415 1 35 . 1 1 5 5 G H3' H 1 4.353 0.005 1 1 . . . A 11 G H3' . 25415 1 36 . 1 1 5 5 G H8 H 1 7.369 0.005 1 1 . . . A 11 G H8 . 25415 1 37 . 1 1 5 5 G H22 H 1 5.906 0.005 1 1 . . . A 11 G H22 . 25415 1 38 . 1 1 5 5 G P P 31 -3.930 0.01 1 1 . . . A 11 G P . 25415 1 39 . 1 1 6 6 C H1' H 1 5.523 0.005 6 1 . . . A 12 C H1' . 25415 1 40 . 1 1 6 6 C H2' H 1 4.239 0.005 5 1 . . . A 12 C H2' . 25415 1 41 . 1 1 6 6 C H3' H 1 4.451 0.005 3 1 . . . A 12 C H3' . 25415 1 42 . 1 1 6 6 C H5 H 1 5.208 0.01 2 1 . . . A 12 C H5 . 25415 1 43 . 1 1 6 6 C H5'' H 1 4.103 0.01 2 4 . . . A 12 C H5'' . 25415 1 44 . 1 1 6 6 C H6 H 1 7.512 0.005 7 1 . . . A 12 C H6 . 25415 1 45 . 1 1 6 6 C H41 H 1 8.474 0.005 3 1 . . . A 12 C H41 . 25415 1 46 . 1 1 6 6 C H42 H 1 7.058 0.005 3 1 . . . A 12 C H42 . 25415 1 47 . 1 1 6 6 C P P 31 -4.489 0.01 1 1 . . . A 12 C P . 25415 1 48 . 1 1 7 7 C H1' H 1 5.367 0.005 7 1 . . . A 13 C H1' . 25415 1 49 . 1 1 7 7 C H2' H 1 4.290 0.005 5 1 . . . A 13 C H2' . 25415 1 50 . 1 1 7 7 C H3' H 1 4.485 0.005 4 1 . . . A 13 C H3' . 25415 1 51 . 1 1 7 7 C H4' H 1 4.363 0.01 1 1 . . . A 13 C H4' . 25415 1 52 . 1 1 7 7 C H5 H 1 5.423 0.01 2 1 . . . A 13 C H5 . 25415 1 53 . 1 1 7 7 C H5'' H 1 4.047 0.005 2 4 . . . A 13 C H5'' . 25415 1 54 . 1 1 7 7 C H6 H 1 7.837 0.005 8 1 . . . A 13 C H6 . 25415 1 55 . 1 1 7 7 C H41 H 1 8.419 0.005 3 1 . . . A 13 C H41 . 25415 1 56 . 1 1 7 7 C H42 H 1 6.961 0.005 3 1 . . . A 13 C H42 . 25415 1 57 . 1 1 7 7 C P P 31 -4.536 0.01 2 1 . . . A 13 C P . 25415 1 58 . 1 1 8 8 C H1' H 1 5.408 0.005 7 1 . . . A 14 C H1' . 25415 1 59 . 1 1 8 8 C H2' H 1 4.315 0.005 4 1 . . . A 14 C H2' . 25415 1 60 . 1 1 8 8 C H3' H 1 4.474 0.005 3 1 . . . A 14 C H3' . 25415 1 61 . 1 1 8 8 C H4' H 1 4.344 0.01 1 1 . . . A 14 C H4' . 25415 1 62 . 1 1 8 8 C H5 H 1 5.425 0.01 3 1 . . . A 14 C H5 . 25415 1 63 . 1 1 8 8 C H5'' H 1 4.050 0.005 2 4 . . . A 14 C H5'' . 25415 1 64 . 1 1 8 8 C H6 H 1 7.640 0.005 8 1 . . . A 14 C H6 . 25415 1 65 . 1 1 8 8 C H41 H 1 8.249 0.005 3 1 . . . A 14 C H41 . 25415 1 66 . 1 1 8 8 C H42 H 1 6.970 0.005 3 1 . . . A 14 C H42 . 25415 1 67 . 1 1 8 8 C P P 31 -4.074 0.01 2 1 . . . A 14 C P . 25415 1 68 . 1 1 9 9 A H1' H 1 5.982 0.005 6 1 . . . A 15 A H1' . 25415 1 69 . 1 1 9 9 A H2 H 1 7.459 0.005 3 1 . . . A 15 A H2 . 25415 1 70 . 1 1 9 9 A H2' H 1 4.080 0.005 2 1 . . . A 15 A H2' . 25415 1 71 . 1 1 9 9 A H3' H 1 4.313 0.005 2 1 . . . A 15 A H3' . 25415 1 72 . 1 1 9 9 A H4' H 1 4.239 0.005 1 1 . . . A 15 A H4' . 25415 1 73 . 1 1 9 9 A H5'' H 1 4.083 0.005 1 4 . . . A 15 A H5'' . 25415 1 74 . 1 1 9 9 A H8 H 1 8.026 0.005 7 1 . . . A 15 A H8 . 25415 1 75 . 1 1 9 9 A P P 31 -3.939 0.01 2 1 . . . A 15 A P . 25415 1 76 . 1 1 10 10 U H1' H 1 5.770 0.005 5 1 . . . B 27 U H1' . 25415 1 77 . 1 1 10 10 U H2' H 1 4.619 0.005 4 1 . . . B 27 U H2' . 25415 1 78 . 1 1 10 10 U H3' H 1 4.631 0.005 3 1 . . . B 27 U H3' . 25415 1 79 . 1 1 10 10 U H4' H 1 4.371 0.005 1 1 . . . B 27 U H4' . 25415 1 80 . 1 1 10 10 U H5 H 1 5.851 0.005 1 1 . . . B 27 U H5 . 25415 1 81 . 1 1 10 10 U H5' H 1 4.000 0.005 1 4 . . . B 27 U H5' . 25415 1 82 . 1 1 10 10 U H5'' H 1 3.903 0.005 1 4 . . . B 27 U H5'' . 25415 1 83 . 1 1 10 10 U H6 H 1 8.010 0.005 7 1 . . . B 27 U H6 . 25415 1 84 . 1 1 11 11 G H1 H 1 12.157 0.01 7 1 . . . B 28 G H1 . 25415 1 85 . 1 1 11 11 G H1' H 1 5.914 0.005 7 1 . . . B 28 G H1' . 25415 1 86 . 1 1 11 11 G H2' H 1 4.791 0.005 4 1 . . . B 28 G H2' . 25415 1 87 . 1 1 11 11 G H3' H 1 4.685 0.005 3 1 . . . B 28 G H3' . 25415 1 88 . 1 1 11 11 G H4' H 1 4.555 0.005 1 1 . . . B 28 G H4' . 25415 1 89 . 1 1 11 11 G H8 H 1 8.017 0.005 9 1 . . . B 28 G H8 . 25415 1 90 . 1 1 11 11 G P P 31 -3.744 0.01 1 1 . . . B 28 G P . 25415 1 91 . 1 1 12 12 G H1 H 1 12.811 0.01 8 1 . . . B 29 G H1 . 25415 1 92 . 1 1 12 12 G H1' H 1 5.745 0.005 7 1 . . . B 29 G H1' . 25415 1 93 . 1 1 12 12 G H2' H 1 4.560 0.005 4 1 . . . B 29 G H2' . 25415 1 94 . 1 1 12 12 G H3' H 1 4.504 0.005 4 1 . . . B 29 G H3' . 25415 1 95 . 1 1 12 12 G H4' H 1 4.507 0.005 1 1 . . . B 29 G H4' . 25415 1 96 . 1 1 12 12 G H5' H 1 4.510 0.005 2 4 . . . B 29 G H5' . 25415 1 97 . 1 1 12 12 G H5'' H 1 4.135 0.005 1 4 . . . B 29 G H5'' . 25415 1 98 . 1 1 12 12 G H8 H 1 7.329 0.005 11 1 . . . B 29 G H8 . 25415 1 99 . 1 1 12 12 G P P 31 -3.694 0.01 2 1 . . . B 29 G P . 25415 1 100 . 1 1 13 13 G H1 H 1 12.575 0.01 5 1 . . . B 30 G H1 . 25415 1 101 . 1 1 13 13 G H1' H 1 5.660 0.005 6 1 . . . B 30 G H1' . 25415 1 102 . 1 1 13 13 G H2' H 1 4.169 0.005 4 1 . . . B 30 G H2' . 25415 1 103 . 1 1 13 13 G H3' H 1 4.647 0.005 3 1 . . . B 30 G H3' . 25415 1 104 . 1 1 13 13 G H4' H 1 4.420 0.005 1 1 . . . B 30 G H4' . 25415 1 105 . 1 1 13 13 G H5' H 1 4.543 0.005 1 4 . . . B 30 G H5' . 25415 1 106 . 1 1 13 13 G H5'' H 1 4.094 0.005 1 4 . . . B 30 G H5'' . 25415 1 107 . 1 1 13 13 G H8 H 1 7.264 0.005 10 1 . . . B 30 G H8 . 25415 1 108 . 1 1 14 14 A H1' H 1 6.104 0.005 5 1 . . . B 31 A H1' . 25415 1 109 . 1 1 14 14 A H2 H 1 7.948 0.005 1 1 . . . B 31 A H2 . 25415 1 110 . 1 1 14 14 A H2' H 1 4.842 0.005 2 1 . . . B 31 A H2' . 25415 1 111 . 1 1 14 14 A H3' H 1 4.678 0.005 2 1 . . . B 31 A H3' . 25415 1 112 . 1 1 14 14 A H4' H 1 4.480 0.005 1 1 . . . B 31 A H4' . 25415 1 113 . 1 1 14 14 A H8 H 1 8.078 0.005 6 1 . . . B 31 A H8 . 25415 1 114 . 1 1 15 15 G H1' H 1 5.370 0.005 2 1 . . . B 32 G H1' . 25415 1 115 . 1 1 15 15 G H2' H 1 4.358 0.005 2 1 . . . B 32 G H2' . 25415 1 116 . 1 1 15 15 G H3' H 1 4.229 0.005 2 1 . . . B 32 G H3' . 25415 1 117 . 1 1 15 15 G H8 H 1 7.100 0.005 2 1 . . . B 32 G H8 . 25415 1 118 . 1 1 15 15 G P P 31 -4.000 0.01 1 1 . . . B 32 G P . 25415 1 119 . 1 1 16 16 U H1' H 1 5.518 0.005 7 1 . . . B 33 U H1' . 25415 1 120 . 1 1 16 16 U H2' H 1 4.600 0.005 4 1 . . . B 33 U H2' . 25415 1 121 . 1 1 16 16 U H3 H 1 13.314 0.01 1 1 . . . B 33 U H3 . 25415 1 122 . 1 1 16 16 U H3' H 1 4.533 0.005 2 1 . . . B 33 U H3' . 25415 1 123 . 1 1 16 16 U H4' H 1 4.422 0.005 1 1 . . . B 33 U H4' . 25415 1 124 . 1 1 16 16 U H5 H 1 5.040 0.005 1 1 . . . B 33 U H5 . 25415 1 125 . 1 1 16 16 U H5'' H 1 4.090 0.005 1 4 . . . B 33 U H5'' . 25415 1 126 . 1 1 16 16 U H6 H 1 7.732 0.005 7 1 . . . B 33 U H6 . 25415 1 127 . 1 1 16 16 U P P 31 -4.850 0.01 1 1 . . . B 33 U P . 25415 1 128 . 1 1 17 17 G H1 H 1 12.906 0.01 5 1 . . . B 34 G H1 . 25415 1 129 . 1 1 17 17 G H1' H 1 5.745 0.005 8 1 . . . B 34 G H1' . 25415 1 130 . 1 1 17 17 G H2' H 1 4.415 0.005 5 1 . . . B 34 G H2' . 25415 1 131 . 1 1 17 17 G H3' H 1 4.558 0.005 4 1 . . . B 34 G H3' . 25415 1 132 . 1 1 17 17 G H4' H 1 4.435 0.005 1 1 . . . B 34 G H4' . 25415 1 133 . 1 1 17 17 G H5'' H 1 4.110 0.005 2 4 . . . B 34 G H5'' . 25415 1 134 . 1 1 17 17 G H8 H 1 7.693 0.005 9 1 . . . B 34 G H8 . 25415 1 135 . 1 1 17 17 G P P 31 -4.047 0.01 1 1 . . . B 34 G P . 25415 1 136 . 1 1 18 18 C H1' H 1 5.357 0.005 7 1 . . . B 35 C H1' . 25415 1 137 . 1 1 18 18 C H2' H 1 4.303 0.005 4 1 . . . B 35 C H2' . 25415 1 138 . 1 1 18 18 C H3' H 1 4.370 0.005 3 1 . . . B 35 C H3' . 25415 1 139 . 1 1 18 18 C H4' H 1 4.330 0.01 1 1 . . . B 35 C H4' . 25415 1 140 . 1 1 18 18 C H5 H 1 5.170 0.01 4 1 . . . B 35 C H5 . 25415 1 141 . 1 1 18 18 C H5'' H 1 4.040 0.005 2 4 . . . B 35 C H5'' . 25415 1 142 . 1 1 18 18 C H6 H 1 7.438 0.005 10 1 . . . B 35 C H6 . 25415 1 143 . 1 1 18 18 C H41 H 1 8.066 0.005 3 1 . . . B 35 C H41 . 25415 1 144 . 1 1 18 18 C H42 H 1 6.911 0.005 3 1 . . . B 35 C H42 . 25415 1 145 . 1 1 18 18 C P P 31 -4.233 0.01 2 1 . . . B 35 C P . 25415 1 146 . 1 1 19 19 A H1' H 1 5.973 0.005 6 1 . . . B 36 A H1' . 25415 1 147 . 1 1 19 19 A H2 H 1 7.408 0.005 3 1 . . . B 36 A H2 . 25415 1 148 . 1 1 19 19 A H2' H 1 4.030 0.005 2 1 . . . B 36 A H2' . 25415 1 149 . 1 1 19 19 A H3' H 1 4.274 0.005 2 1 . . . B 36 A H3' . 25415 1 150 . 1 1 19 19 A H4' H 1 4.213 0.005 1 1 . . . B 36 A H4' . 25415 1 151 . 1 1 19 19 A H5' H 1 4.397 0.005 1 4 . . . B 36 A H5' . 25415 1 152 . 1 1 19 19 A H5'' H 1 4.033 0.005 1 4 . . . B 36 A H5'' . 25415 1 153 . 1 1 19 19 A H8 H 1 8.008 0.005 9 1 . . . B 36 A H8 . 25415 1 154 . 1 1 19 19 A P P 31 -3.845 0.01 2 1 . . . B 36 A P . 25415 1 stop_ save_