################################### # 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 27552 _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' . . . 27552 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.Ambiguity_set_ID _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 U H1' H 1 5.337 . . . . . . . . 1 U H1' . 27552 1 2 . 1 1 1 1 U H2' H 1 4.140 . . . . . . . . 1 U H2' . 27552 1 3 . 1 1 1 1 U H3 H 1 11.580 . . . . . . . . 1 U H3 . 27552 1 4 . 1 1 1 1 U H3' H 1 4.472 . . . . . . . . 1 U H3' . 27552 1 5 . 1 1 1 1 U H5 H 1 5.343 . . . . . . . . 1 U H5 . 27552 1 6 . 1 1 1 1 U H6 H 1 7.718 . . . . . . . . 1 U H6 . 27552 1 7 . 1 1 2 2 A H1' H 1 5.905 . . . . . . . . 2 A H1' . 27552 1 8 . 1 1 2 2 A H2 H 1 7.169 . . . . . . . . 2 A H2 . 27552 1 9 . 1 1 2 2 A H2' H 1 4.831 . . . . . . . . 2 A H2' . 27552 1 10 . 1 1 2 2 A H3' H 1 4.550 . . . . . . . . 2 A H3' . 27552 1 11 . 1 1 2 2 A H8 H 1 8.268 . . . . . . . . 2 A H8 . 27552 1 12 . 1 1 3 3 A H1' H 1 5.960 . . . . . . . . 3 A H1' . 27552 1 13 . 1 1 3 3 A H2 H 1 7.489 . . . . . . . . 3 A H2 . 27552 1 14 . 1 1 3 3 A H2' H 1 4.677 . . . . . . . . 3 A H2' . 27552 1 15 . 1 1 3 3 A H8 H 1 7.968 . . . . . . . . 3 A H8 . 27552 1 16 . 1 1 4 4 G H1 H 1 13.454 . . . . . . . . 4 G H1 . 27552 1 17 . 1 1 4 4 G H1' H 1 5.537 . . . . . . . . 4 G H1' . 27552 1 18 . 1 1 4 4 G H2' H 1 4.344 . . . . . . . . 4 G H2' . 27552 1 19 . 1 1 4 4 G H3' H 1 4.468 . . . . . . . . 4 G H3' . 27552 1 20 . 1 1 4 4 G H8 H 1 7.140 . . . . . . . . 4 G H8 . 27552 1 21 . 1 1 5 5 U H1' H 1 5.471 . . . . . . . . 5 U H1' . 27552 1 22 . 1 1 5 5 U H3 H 1 13.663 . . . . . . . . 5 U H3 . 27552 1 23 . 1 1 5 5 U H5 H 1 5.019 . . . . . . . . 5 U H5 . 27552 1 24 . 1 1 5 5 U H6 H 1 7.647 . . . . . . . . 5 U H6 . 27552 1 25 . 1 1 6 6 G H1 H 1 12.561 . . . . . . . . 6 G H1 . 27552 1 26 . 1 1 6 6 G H1' H 1 5.777 . . . . . . . . 6 G H1' . 27552 1 27 . 1 1 6 6 G H2' H 1 4.610 . . . . . . . . 6 G H2' . 27552 1 28 . 1 1 6 6 G H8 H 1 7.614 . . . . . . . . 6 G H8 . 27552 1 29 . 1 1 7 7 U H1' H 1 5.363 . . . . . . . . 7 U H1' . 27552 1 30 . 1 1 7 7 U H2' H 1 4.175 . . . . . . . . 7 U H2' . 27552 1 31 . 1 1 7 7 U H3 H 1 11.636 . . . . . . . . 7 U H3 . 27552 1 32 . 1 1 7 7 U H3' H 1 4.596 . . . . . . . . 7 U H3' . 27552 1 33 . 1 1 7 7 U H5 H 1 5.477 . . . . . . . . 7 U H5 . 27552 1 34 . 1 1 7 7 U H6 H 1 7.743 . . . . . . . . 7 U H6 . 27552 1 35 . 1 1 8 8 A H1' H 1 5.930 . . . . . . . . 8 A H1' . 27552 1 36 . 1 1 8 8 A H2 H 1 7.190 . . . . . . . . 8 A H2 . 27552 1 37 . 1 1 8 8 A H2' H 1 4.498 . . . . . . . . 8 A H2' . 27552 1 38 . 1 1 8 8 A H8 H 1 8.339 . . . . . . . . 8 A H8 . 27552 1 39 . 1 1 9 9 C H1' H 1 5.400 . . . . . . . . 9 C H1' . 27552 1 40 . 1 1 9 9 C H2' H 1 4.073 . . . . . . . . 9 C H2' . 27552 1 41 . 1 1 9 9 C H3' H 1 4.495 . . . . . . . . 9 C H3' . 27552 1 42 . 1 1 9 9 C H4' H 1 4.362 . . . . . . . . 9 C H4' . 27552 1 43 . 1 1 9 9 C H5 H 1 5.185 . . . . . . . . 9 C H5 . 27552 1 44 . 1 1 9 9 C H6 H 1 7.504 . . . . . . . . 9 C H6 . 27552 1 45 . 1 1 9 9 C H41 H 1 8.342 . . . . . . . . 9 C H41 . 27552 1 46 . 1 1 9 9 C H42 H 1 6.954 . . . . . . . . 9 C H42 . 27552 1 47 . 1 1 10 10 U H1' H 1 5.895 . . . . . . . . 10 U H1' . 27552 1 48 . 1 1 10 10 U H3 H 1 13.507 . . . . . . . . 10 U H3 . 27552 1 49 . 1 1 10 10 U H5 H 1 5.632 . . . . . . . . 10 U H5 . 27552 1 50 . 1 1 10 10 U H6 H 1 7.786 . . . . . . . . 10 U H6 . 27552 1 51 . 1 1 11 11 G H1 H 1 10.144 . . . . . . . . 11 G H1 . 27552 1 52 . 1 1 11 11 G H1' H 1 5.716 . . . . . . . . 11 G H1' . 27552 1 53 . 1 1 11 11 G H2' H 1 4.598 . . . . . . . . 11 G H2' . 27552 1 54 . 1 1 11 11 G H8 H 1 7.872 . . . . . . . . 11 G H8 . 27552 1 55 . 1 1 11 11 G H22 H 1 6.279 . . . . . . . . 11 G H22 . 27552 1 56 . 1 1 12 12 G H1' H 1 5.700 . . . . . . . . 12 G H1' . 27552 1 57 . 1 1 12 12 G H2' H 1 4.539 . . . . . . . . 12 G H2' . 27552 1 58 . 1 1 12 12 G H8 H 1 7.555 . . . . . . . . 12 G H8 . 27552 1 59 . 1 1 13 13 DMA H1' H 1 5.539 . . . . . . . . 13 DMA H1' . 27552 1 60 . 1 1 13 13 DMA H2' H 1 4.596 . . . . . . . . 13 DMA H2' . 27552 1 61 . 1 1 13 13 DMA H8 H 1 7.902 . . . . . . . . 13 DMA H8 . 27552 1 62 . 1 1 13 13 DMA CH3 C 13 3.010 . . . . . . . . 13 DMA CH3 . 27552 1 63 . 1 1 14 14 DMA H1' H 1 6.279 . . . . . . . . 14 DMA H1' . 27552 1 64 . 1 1 14 14 DMA H2 H 1 7.708 . . . . . . . . 14 DMA H2 . 27552 1 65 . 1 1 14 14 DMA H8 H 1 7.656 . . . . . . . . 14 DMA H8 . 27552 1 66 . 1 1 14 14 DMA CH3 C 13 3.279 . . . . . . . . 14 DMA CH3 . 27552 1 67 . 1 1 15 15 A H1' H 1 5.240 . . . . . . . . 15 A H1' . 27552 1 68 . 1 1 15 15 A H2 H 1 7.474 . . . . . . . . 15 A H2 . 27552 1 69 . 1 1 15 15 A H2' H 1 4.506 . . . . . . . . 15 A H2' . 27552 1 70 . 1 1 15 15 A H3' H 1 4.188 . . . . . . . . 15 A H3' . 27552 1 71 . 1 1 15 15 A H8 H 1 8.280 . . . . . . . . 15 A H8 . 27552 1 72 . 1 1 16 16 G H1 H 1 12.687 . . . . . . . . 16 G H1 . 27552 1 73 . 1 1 16 16 G H1' H 1 5.686 . . . . . . . . 16 G H1' . 27552 1 74 . 1 1 16 16 G H2' H 1 4.305 . . . . . . . . 16 G H2' . 27552 1 75 . 1 1 16 16 G H3' H 1 4.464 . . . . . . . . 16 G H3' . 27552 1 76 . 1 1 16 16 G H8 H 1 7.231 . . . . . . . . 16 G H8 . 27552 1 77 . 1 1 17 17 U H1' H 1 5.564 . . . . . . . . 17 U H1' . 27552 1 78 . 1 1 17 17 U H2' H 1 4.497 . . . . . . . . 17 U H2' . 27552 1 79 . 1 1 17 17 U H3 H 1 13.959 . . . . . . . . 17 U H3 . 27552 1 80 . 1 1 17 17 U H5 H 1 5.125 . . . . . . . . 17 U H5 . 27552 1 81 . 1 1 17 17 U H6 H 1 7.703 . . . . . . . . 17 U H6 . 27552 1 82 . 1 1 18 18 G H1 H 1 10.750 . . . . . . . . 18 G H1 . 27552 1 83 . 1 1 18 18 G H1' H 1 5.794 . . . . . . . . 18 G H1' . 27552 1 84 . 1 1 18 18 G H2' H 1 4.380 . . . . . . . . 18 G H2' . 27552 1 85 . 1 1 18 18 G H8 H 1 7.662 . . . . . . . . 18 G H8 . 27552 1 86 . 1 1 19 19 C H1' H 1 5.351 . . . . . . . . 19 C H1' . 27552 1 87 . 1 1 19 19 C H2' H 1 4.328 . . . . . . . . 19 C H2' . 27552 1 88 . 1 1 19 19 C H5 H 1 5.353 . . . . . . . . 19 C H5 . 27552 1 89 . 1 1 19 19 C H6 H 1 7.639 . . . . . . . . 19 C H6 . 27552 1 90 . 1 1 19 19 C H41 H 1 8.085 . . . . . . . . 19 C H41 . 27552 1 91 . 1 1 19 19 C H42 H 1 6.858 . . . . . . . . 19 C H42 . 27552 1 92 . 1 1 20 20 A H1' H 1 5.886 . . . . . . . . 20 A H1' . 27552 1 93 . 1 1 20 20 A H2 H 1 7.374 . . . . . . . . 20 A H2 . 27552 1 94 . 1 1 20 20 A H2' H 1 4.543 . . . . . . . . 20 A H2' . 27552 1 95 . 1 1 20 20 A H8 H 1 8.008 . . . . . . . . 20 A H8 . 27552 1 96 . 1 1 21 21 C H1' H 1 5.383 . . . . . . . . 21 C H1' . 27552 1 97 . 1 1 21 21 C H2' H 1 4.172 . . . . . . . . 21 C H2' . 27552 1 98 . 1 1 21 21 C H5 H 1 5.205 . . . . . . . . 21 C H5 . 27552 1 99 . 1 1 21 21 C H6 H 1 7.534 . . . . . . . . 21 C H6 . 27552 1 100 . 1 1 21 21 C H41 H 1 8.224 . . . . . . . . 21 C H41 . 27552 1 101 . 1 1 21 21 C H42 H 1 6.999 . . . . . . . . 21 C H42 . 27552 1 102 . 1 1 22 22 U H1' H 1 5.494 . . . . . . . . 22 U H1' . 27552 1 103 . 1 1 22 22 U H3 H 1 14.093 . . . . . . . . 22 U H3 . 27552 1 104 . 1 1 22 22 U H5 H 1 5.318 . . . . . . . . 22 U H5 . 27552 1 105 . 1 1 22 22 U H6 H 1 7.820 . . . . . . . . 22 U H6 . 27552 1 106 . 1 1 23 23 U H1' H 1 5.700 . . . . . . . . 23 U H1' . 27552 1 107 . 1 1 23 23 U H5 H 1 5.520 . . . . . . . . 23 U H5 . 27552 1 108 . 1 1 23 23 U H6 H 1 7.816 . . . . . . . . 23 U H6 . 27552 1 109 . 1 1 24 24 G H1 H 1 10.704 . . . . . . . . 24 G H1 . 27552 1 110 . 1 1 24 24 G H1' H 1 5.684 . . . . . . . . 24 G H1' . 27552 1 111 . 1 1 24 24 G H8 H 1 7.780 . . . . . . . . 24 G H8 . 27552 1 stop_ save_