################################### # 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 16655 _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 2 '2D 1H-1H NOESY' . . . 16655 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 PSU H1' H 1 5.226 0.507 . 1 . . . . 27 P H1' . 16655 1 2 . 1 1 1 1 PSU H2' H 1 4.515 0.009 . 1 . . . . 27 P H2' . 16655 1 3 . 1 1 1 1 PSU H3' H 1 4.468 0.008 . 1 . . . . 27 P H3' . 16655 1 4 . 1 1 1 1 PSU H4' H 1 4.209 0.005 . 1 . . . . 27 P H4' . 16655 1 5 . 1 1 1 1 PSU H5' H 1 3.991 0.031 . 2 . . . . 27 P H5' . 16655 1 6 . 1 1 1 1 PSU H5'' H 1 3.846 0.006 . 2 . . . . 27 P H5'' . 16655 1 7 . 1 1 1 1 PSU H6 H 1 7.753 0.007 . 1 . . . . 27 P H6 . 16655 1 8 . 1 1 2 2 C H1' H 1 5.703 0.003 . 1 . . . . 28 C H1' . 16655 1 9 . 1 1 2 2 C H2' H 1 4.591 0.009 . 1 . . . . 28 C H2' . 16655 1 10 . 1 1 2 2 C H3' H 1 4.647 0.002 . 1 . . . . 28 C H3' . 16655 1 11 . 1 1 2 2 C H4' H 1 4.488 0.003 . 1 . . . . 28 C H4' . 16655 1 12 . 1 1 2 2 C H5 H 1 5.845 0.006 . 1 . . . . 28 C H5 . 16655 1 13 . 1 1 2 2 C H5' H 1 4.520 0.003 . 2 . . . . 28 C H5' . 16655 1 14 . 1 1 2 2 C H5'' H 1 4.173 0.008 . 2 . . . . 28 C H5'' . 16655 1 15 . 1 1 2 2 C H6 H 1 8.023 0.004 . 1 . . . . 28 C H6 . 16655 1 16 . 1 1 3 3 G H1' H 1 5.752 0.004 . 1 . . . . 29 G H1' . 16655 1 17 . 1 1 3 3 G H2' H 1 4.650 0.016 . 1 . . . . 29 G H2' . 16655 1 18 . 1 1 3 3 G H3' H 1 4.501 0.001 . 1 . . . . 29 G H3' . 16655 1 19 . 1 1 3 3 G H4' H 1 4.346 0.003 . 1 . . . . 29 G H4' . 16655 1 20 . 1 1 3 3 G H5' H 1 4.461 0.029 . 2 . . . . 29 G H5' . 16655 1 21 . 1 1 3 3 G H5'' H 1 4.172 0.006 . 2 . . . . 29 G H5'' . 16655 1 22 . 1 1 3 3 G H8 H 1 7.639 0.003 . 1 . . . . 29 G H8 . 16655 1 23 . 1 1 4 4 G H1' H 1 5.726 0.004 . 1 . . . . 30 G H1' . 16655 1 24 . 1 1 4 4 G H2' H 1 4.597 0.014 . 1 . . . . 30 G H2' . 16655 1 25 . 1 1 4 4 G H3' H 1 4.429 0.007 . 1 . . . . 30 G H3' . 16655 1 26 . 1 1 4 4 G H4' H 1 4.468 0.005 . 1 . . . . 30 G H4' . 16655 1 27 . 1 1 4 4 G H5' H 1 4.418 0.002 . 2 . . . . 30 G H5' . 16655 1 28 . 1 1 4 4 G H5'' H 1 4.083 0.002 . 2 . . . . 30 G H5'' . 16655 1 29 . 1 1 4 4 G H8 H 1 7.146 0.004 . 1 . . . . 30 G H8 . 16655 1 30 . 1 1 5 5 G H1' H 1 5.752 0.004 . 1 . . . . 31 G H1' . 16655 1 31 . 1 1 5 5 G H2' H 1 4.541 0.008 . 1 . . . . 31 G H2' . 16655 1 32 . 1 1 5 5 G H3' H 1 4.357 0.006 . 1 . . . . 31 G H3' . 16655 1 33 . 1 1 5 5 G H4' H 1 4.432 0.004 . 1 . . . . 31 G H4' . 16655 1 34 . 1 1 5 5 G H5' H 1 4.437 0.036 . 2 . . . . 31 G H5' . 16655 1 35 . 1 1 5 5 G H5'' H 1 4.043 0.003 . 2 . . . . 31 G H5'' . 16655 1 36 . 1 1 5 5 G H8 H 1 7.029 0.003 . 1 . . . . 31 G H8 . 16655 1 37 . 1 1 6 6 C H1' H 1 5.527 0.005 . 1 . . . . 32 C H1' . 16655 1 38 . 1 1 6 6 C H2' H 1 4.299 0.004 . 1 . . . . 32 C H2' . 16655 1 39 . 1 1 6 6 C H3' H 1 4.340 0.006 . 1 . . . . 32 C H3' . 16655 1 40 . 1 1 6 6 C H4' H 1 4.329 0.012 . 1 . . . . 32 C H4' . 16655 1 41 . 1 1 6 6 C H5 H 1 5.236 0.006 . 1 . . . . 32 C H5 . 16655 1 42 . 1 1 6 6 C H5' H 1 4.257 0.172 . 2 . . . . 32 C H5' . 16655 1 43 . 1 1 6 6 C H5'' H 1 4.137 0.126 . 2 . . . . 32 C H5'' . 16655 1 44 . 1 1 6 6 C H6 H 1 7.380 0.009 . 1 . . . . 32 C H6 . 16655 1 45 . 1 1 7 7 C H1' H 1 5.702 0.003 . 1 . . . . 33 C H1' . 16655 1 46 . 1 1 7 7 C H2' H 1 4.706 0.004 . 1 . . . . 33 C H2' . 16655 1 47 . 1 1 7 7 C H3' H 1 4.326 0.009 . 1 . . . . 33 C H3' . 16655 1 48 . 1 1 7 7 C H4' H 1 4.378 0.006 . 1 . . . . 33 C H4' . 16655 1 49 . 1 1 7 7 C H5 H 1 5.962 0.009 . 1 . . . . 33 C H5 . 16655 1 50 . 1 1 7 7 C H5'' H 1 4.102 0.005 . 2 . . . . 33 C H5'' . 16655 1 51 . 1 1 7 7 C H6 H 1 7.828 0.004 . 1 . . . . 33 C H6 . 16655 1 52 . 1 1 8 8 C H1' H 1 5.429 0.016 . 1 . . . . 34 C H1' . 16655 1 53 . 1 1 8 8 C H2' H 1 4.170 0.009 . 1 . . . . 34 C H2' . 16655 1 54 . 1 1 8 8 C H3' H 1 4.361 0.007 . 1 . . . . 34 C H3' . 16655 1 55 . 1 1 8 8 C H4' H 1 4.208 0.007 . 1 . . . . 34 C H4' . 16655 1 56 . 1 1 8 8 C H5 H 1 5.860 0.005 . 1 . . . . 34 C H5 . 16655 1 57 . 1 1 8 8 C H5' H 1 4.210 0.016 . 2 . . . . 34 C H5' . 16655 1 58 . 1 1 8 8 C H5'' H 1 4.027 0.007 . 2 . . . . 34 C H5'' . 16655 1 59 . 1 1 8 8 C H6 H 1 7.735 0.006 . 1 . . . . 34 C H6 . 16655 1 60 . 1 1 9 9 A H1' H 1 5.973 0.004 . 1 . . . . 35 A H1' . 16655 1 61 . 1 1 9 9 A H2 H 1 7.731 0.002 . 1 . . . . 35 A H2 . 16655 1 62 . 1 1 9 9 A H2' H 1 4.477 0.073 . 1 . . . . 35 A H2' . 16655 1 63 . 1 1 9 9 A H3' H 1 5.131 0.122 . 1 . . . . 35 A H3' . 16655 1 64 . 1 1 9 9 A H4' H 1 4.422 0.195 . 1 . . . . 35 A H4' . 16655 1 65 . 1 1 9 9 A H5' H 1 4.272 0.008 . 2 . . . . 35 A H5' . 16655 1 66 . 1 1 9 9 A H5'' H 1 4.068 0.007 . 2 . . . . 35 A H5'' . 16655 1 67 . 1 1 9 9 A H8 H 1 8.170 0.004 . 1 . . . . 35 A H8 . 16655 1 68 . 1 1 10 10 U H1' H 1 5.973 0.012 . 1 . . . . 36 U H1' . 16655 1 69 . 1 1 10 10 U H2' H 1 4.576 0.014 . 1 . . . . 36 U H2' . 16655 1 70 . 1 1 10 10 U H3' H 1 4.640 0.003 . 1 . . . . 36 U H3' . 16655 1 71 . 1 1 10 10 U H4' H 1 4.490 0.001 . 1 . . . . 36 U H4' . 16655 1 72 . 1 1 10 10 U H5 H 1 5.778 0.006 . 1 . . . . 36 U H5 . 16655 1 73 . 1 1 10 10 U H5'' H 1 4.260 0.002 . 2 . . . . 36 U H5'' . 16655 1 74 . 1 1 10 10 U H6 H 1 7.828 0.008 . 1 . . . . 36 U H6 . 16655 1 75 . 1 1 11 11 A H1' H 1 5.945 0.006 . 1 . . . . 37 A H1' . 16655 1 76 . 1 1 11 11 A H2 H 1 7.957 0.005 . 1 . . . . 37 A H2 . 16655 1 77 . 1 1 11 11 A H2' H 1 4.724 0.155 . 1 . . . . 37 A H2' . 16655 1 78 . 1 1 11 11 A H3' H 1 4.646 0.149 . 1 . . . . 37 A H3' . 16655 1 79 . 1 1 11 11 A H4' H 1 4.543 0.008 . 1 . . . . 37 A H4' . 16655 1 80 . 1 1 11 11 A H5' H 1 4.511 0.019 . 2 . . . . 37 A H5' . 16655 1 81 . 1 1 11 11 A H5'' H 1 4.239 0.002 . 2 . . . . 37 A H5'' . 16655 1 82 . 1 1 11 11 A H8 H 1 8.207 0.003 . 1 . . . . 37 A H8 . 16655 1 83 . 1 1 12 12 C H1' H 1 5.286 0.009 . 1 . . . . 38 C H1' . 16655 1 84 . 1 1 12 12 C H2' H 1 4.562 0.011 . 1 . . . . 38 C H2' . 16655 1 85 . 1 1 12 12 C H3' H 1 4.247 0.007 . 1 . . . . 38 C H3' . 16655 1 86 . 1 1 12 12 C H4' H 1 4.398 0.005 . 1 . . . . 38 C H4' . 16655 1 87 . 1 1 12 12 C H5 H 1 5.246 0.021 . 1 . . . . 38 C H5 . 16655 1 88 . 1 1 12 12 C H5' H 1 4.404 0.001 . 2 . . . . 38 C H5' . 16655 1 89 . 1 1 12 12 C H5'' H 1 4.092 0.006 . 2 . . . . 38 C H5'' . 16655 1 90 . 1 1 12 12 C H6 H 1 7.130 0.020 . 1 . . . . 38 C H6 . 16655 1 91 . 1 1 13 13 C H1' H 1 5.561 0.007 . 1 . . . . 39 C H1' . 16655 1 92 . 1 1 13 13 C H2' H 1 4.363 0.006 . 1 . . . . 39 C H2' . 16655 1 93 . 1 1 13 13 C H3' H 1 4.524 0.011 . 1 . . . . 39 C H3' . 16655 1 94 . 1 1 13 13 C H4' H 1 4.419 0.004 . 1 . . . . 39 C H4' . 16655 1 95 . 1 1 13 13 C H5 H 1 5.755 0.006 . 1 . . . . 39 C H5 . 16655 1 96 . 1 1 13 13 C H5' H 1 4.405 0.003 . 2 . . . . 39 C H5' . 16655 1 97 . 1 1 13 13 C H5'' H 1 4.114 0.007 . 2 . . . . 39 C H5'' . 16655 1 98 . 1 1 13 13 C H6 H 1 7.941 0.004 . 1 . . . . 39 C H6 . 16655 1 99 . 1 1 14 14 C H1' H 1 5.543 0.006 . 1 . . . . 40 C H1' . 16655 1 100 . 1 1 14 14 C H2' H 1 4.362 0.006 . 1 . . . . 40 C H2' . 16655 1 101 . 1 1 14 14 C H3' H 1 4.542 0.007 . 1 . . . . 40 C H3' . 16655 1 102 . 1 1 14 14 C H4' H 1 4.420 0.004 . 1 . . . . 40 C H4' . 16655 1 103 . 1 1 14 14 C H5 H 1 5.549 0.009 . 1 . . . . 40 C H5 . 16655 1 104 . 1 1 14 14 C H5'' H 1 4.088 0.004 . 2 . . . . 40 C H5'' . 16655 1 105 . 1 1 14 14 C H6 H 1 7.902 0.005 . 1 . . . . 40 C H6 . 16655 1 106 . 1 1 15 15 C H1' H 1 5.498 0.005 . 1 . . . . 41 C H1' . 16655 1 107 . 1 1 15 15 C H2' H 1 4.532 0.008 . 1 . . . . 41 C H2' . 16655 1 108 . 1 1 15 15 C H3' H 1 4.563 0.012 . 1 . . . . 41 C H3' . 16655 1 109 . 1 1 15 15 C H4' H 1 4.395 0.016 . 1 . . . . 41 C H4' . 16655 1 110 . 1 1 15 15 C H5 H 1 5.501 0.008 . 1 . . . . 41 C H5 . 16655 1 111 . 1 1 15 15 C H5'' H 1 4.090 0.005 . 2 . . . . 41 C H5'' . 16655 1 112 . 1 1 15 15 C H6 H 1 7.764 0.005 . 1 . . . . 41 C H6 . 16655 1 113 . 1 1 16 16 G H1' H 1 5.664 0.004 . 1 . . . . 42 G H1' . 16655 1 114 . 1 1 16 16 G H2' H 1 4.476 0.007 . 1 . . . . 42 G H2' . 16655 1 115 . 1 1 16 16 G H3' H 1 4.572 0.008 . 1 . . . . 42 G H3' . 16655 1 116 . 1 1 16 16 G H4' H 1 4.439 0.008 . 1 . . . . 42 G H4' . 16655 1 117 . 1 1 16 16 G H5'' H 1 4.144 0.113 . 2 . . . . 42 G H5'' . 16655 1 118 . 1 1 16 16 G H8 H 1 7.518 0.003 . 1 . . . . 42 G H8 . 16655 1 119 . 1 1 17 17 A H1' H 1 6.040 0.005 . 1 . . . . 43 A H1' . 16655 1 120 . 1 1 17 17 A H2 H 1 8.002 0.004 . 1 . . . . 43 A H2 . 16655 1 121 . 1 1 17 17 A H2' H 1 4.122 0.007 . 1 . . . . 43 A H2' . 16655 1 122 . 1 1 17 17 A H3' H 1 4.324 0.004 . 1 . . . . 43 A H3' . 16655 1 123 . 1 1 17 17 A H4' H 1 4.282 0.006 . 1 . . . . 43 A H4' . 16655 1 124 . 1 1 17 17 A H5' H 1 4.571 0.004 . 2 . . . . 43 A H5' . 16655 1 125 . 1 1 17 17 A H5'' H 1 4.073 0.005 . 2 . . . . 43 A H5'' . 16655 1 126 . 1 1 17 17 A H8 H 1 7.868 0.005 . 1 . . . . 43 A H8 . 16655 1 stop_ save_