################################### # 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 17559 _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' . . . 17559 1 2 '2D 1H-1H NOESY' . . . 17559 1 3 '2D 1H-1H TOCSY' . . . 17559 1 4 '2D 1H-13C HSQC' . . . 17559 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 5.786 0.004 . 1 . . . . 1 G H1' . 17559 1 2 . 1 1 1 1 G H8 H 1 8.155 0.005 . 1 . . . . 1 G H8 . 17559 1 3 . 1 1 1 1 G C1' C 13 90.739 0.050 . 1 . . . . 1 G C1' . 17559 1 4 . 1 1 1 1 G C8 C 13 139.212 0.050 . 1 . . . . 1 G C8 . 17559 1 5 . 1 1 2 2 G H1' H 1 5.934 0.003 . 1 . . . . 2 G H1' . 17559 1 6 . 1 1 2 2 G H8 H 1 7.657 0.005 . 1 . . . . 2 G H8 . 17559 1 7 . 1 1 2 2 G C1' C 13 92.357 0.050 . 1 . . . . 2 G C1' . 17559 1 8 . 1 1 2 2 G C8 C 13 137.127 0.050 . 1 . . . . 2 G C8 . 17559 1 9 . 1 1 3 3 G H1' H 1 5.808 0.002 . 1 . . . . 3 G H1' . 17559 1 10 . 1 1 3 3 G H8 H 1 7.289 0.007 . 1 . . . . 3 G H8 . 17559 1 11 . 1 1 3 3 G C1' C 13 93.419 0.050 . 1 . . . . 3 G C1' . 17559 1 12 . 1 1 3 3 G C8 C 13 136.822 0.050 . 1 . . . . 3 G C8 . 17559 1 13 . 1 1 4 4 C H1' H 1 5.521 0.002 . 1 . . . . 4 C H1' . 17559 1 14 . 1 1 4 4 C H5 H 1 5.348 0.002 . 1 . . . . 4 C H5 . 17559 1 15 . 1 1 4 4 C H6 H 1 7.672 0.002 . 1 . . . . 4 C H6 . 17559 1 16 . 1 1 4 4 C C1' C 13 93.843 0.050 . 1 . . . . 4 C C1' . 17559 1 17 . 1 1 4 4 C C5 C 13 97.400 0.050 . 1 . . . . 4 C C5 . 17559 1 18 . 1 1 4 4 C C6 C 13 140.546 0.050 . 1 . . . . 4 C C6 . 17559 1 19 . 1 1 5 5 C H1' H 1 5.458 0.003 . 1 . . . . 5 C H1' . 17559 1 20 . 1 1 5 5 C H5 H 1 5.532 0.002 . 1 . . . . 5 C H5 . 17559 1 21 . 1 1 5 5 C H6 H 1 7.728 0.004 . 1 . . . . 5 C H6 . 17559 1 22 . 1 1 5 5 C C1' C 13 93.950 0.050 . 1 . . . . 5 C C1' . 17559 1 23 . 1 1 5 5 C C5 C 13 98.113 0.050 . 1 . . . . 5 C C5 . 17559 1 24 . 1 1 5 5 C C6 C 13 140.954 0.050 . 1 . . . . 5 C C6 . 17559 1 25 . 1 1 6 6 A H1' H 1 5.901 0.003 . 1 . . . . 6 A H1' . 17559 1 26 . 1 1 6 6 A H2 H 1 7.303 0.002 . 1 . . . . 6 A H2 . 17559 1 27 . 1 1 6 6 A H8 H 1 8.062 0.005 . 1 . . . . 6 A H8 . 17559 1 28 . 1 1 6 6 A C1' C 13 93.151 0.050 . 1 . . . . 6 A C1' . 17559 1 29 . 1 1 6 6 A C2 C 13 153.190 0.050 . 1 . . . . 6 A C2 . 17559 1 30 . 1 1 6 6 A C8 C 13 139.736 0.050 . 1 . . . . 6 A C8 . 17559 1 31 . 1 1 7 7 U H1' H 1 5.462 0.002 . 1 . . . . 7 U H1' . 17559 1 32 . 1 1 7 7 U H5 H 1 4.967 0.004 . 1 . . . . 7 U H5 . 17559 1 33 . 1 1 7 7 U H6 H 1 7.633 0.004 . 1 . . . . 7 U H6 . 17559 1 34 . 1 1 7 7 U C1' C 13 93.275 0.050 . 1 . . . . 7 U C1' . 17559 1 35 . 1 1 7 7 U C5 C 13 102.615 0.050 . 1 . . . . 7 U C5 . 17559 1 36 . 1 1 7 7 U C6 C 13 141.523 0.050 . 1 . . . . 7 U C6 . 17559 1 37 . 1 1 8 8 C H1' H 1 5.495 0.002 . 1 . . . . 8 C H1' . 17559 1 38 . 1 1 8 8 C H5 H 1 5.419 0.003 . 1 . . . . 8 C H5 . 17559 1 39 . 1 1 8 8 C H6 H 1 7.624 0.001 . 1 . . . . 8 C H6 . 17559 1 40 . 1 1 8 8 C C1' C 13 93.707 0.050 . 1 . . . . 8 C C1' . 17559 1 41 . 1 1 8 8 C C5 C 13 97.630 0.050 . 1 . . . . 8 C C5 . 17559 1 42 . 1 1 8 8 C C6 C 13 141.180 0.050 . 1 . . . . 8 C C6 . 17559 1 43 . 1 1 9 9 A H1' H 1 5.641 0.001 . 1 . . . . 9 A H1' . 17559 1 44 . 1 1 9 9 A H2 H 1 6.955 0.001 . 1 . . . . 9 A H2 . 17559 1 45 . 1 1 9 9 A H8 H 1 7.855 0.001 . 1 . . . . 9 A H8 . 17559 1 46 . 1 1 9 9 A C1' C 13 92.727 0.050 . 1 . . . . 9 A C1' . 17559 1 47 . 1 1 9 9 A C2 C 13 153.570 0.050 . 1 . . . . 9 A C2 . 17559 1 48 . 1 1 9 9 A C8 C 13 139.728 0.050 . 1 . . . . 9 A C8 . 17559 1 49 . 1 1 10 10 A H1' H 1 5.498 0.003 . 1 . . . . 10 A H1' . 17559 1 50 . 1 1 10 10 A H2 H 1 7.905 0.001 . 1 . . . . 10 A H2 . 17559 1 51 . 1 1 10 10 A H8 H 1 7.794 0.002 . 1 . . . . 10 A H8 . 17559 1 52 . 1 1 10 10 A C1' C 13 91.522 0.050 . 1 . . . . 10 A C1' . 17559 1 53 . 1 1 10 10 A C2 C 13 155.299 0.050 . 1 . . . . 10 A C2 . 17559 1 54 . 1 1 10 10 A C8 C 13 139.954 0.050 . 1 . . . . 10 A C8 . 17559 1 55 . 1 1 11 11 G H1' H 1 5.141 0.004 . 1 . . . . 11 G H1' . 17559 1 56 . 1 1 11 11 G H8 H 1 7.289 0.002 . 1 . . . . 11 G H8 . 17559 1 57 . 1 1 11 11 G C1' C 13 89.516 0.050 . 1 . . . . 11 G C1' . 17559 1 58 . 1 1 11 11 G C8 C 13 140.716 0.056 . 1 . . . . 11 G C8 . 17559 1 59 . 1 1 12 12 G H1' H 1 5.783 0.002 . 1 . . . . 12 G H1' . 17559 1 60 . 1 1 12 12 G H8 H 1 7.931 0.003 . 1 . . . . 12 G H8 . 17559 1 61 . 1 1 12 12 G C1' C 13 89.330 0.050 . 1 . . . . 12 G C1' . 17559 1 62 . 1 1 12 12 G C8 C 13 140.144 0.050 . 1 . . . . 12 G C8 . 17559 1 63 . 1 1 13 13 A H1' H 1 5.871 0.002 . 1 . . . . 13 A H1' . 17559 1 64 . 1 1 13 13 A H2 H 1 7.918 0.002 . 1 . . . . 13 A H2 . 17559 1 65 . 1 1 13 13 A H8 H 1 8.281 0.003 . 1 . . . . 13 A H8 . 17559 1 66 . 1 1 13 13 A C1' C 13 91.532 0.050 . 1 . . . . 13 A C1' . 17559 1 67 . 1 1 13 13 A C2 C 13 155.022 0.050 . 1 . . . . 13 A C2 . 17559 1 68 . 1 1 13 13 A C8 C 13 141.486 0.023 . 1 . . . . 13 A C8 . 17559 1 69 . 1 1 14 14 C H1' H 1 5.852 0.007 . 1 . . . . 14 C H1' . 17559 1 70 . 1 1 14 14 C H5 H 1 5.625 0.002 . 1 . . . . 14 C H5 . 17559 1 71 . 1 1 14 14 C H6 H 1 7.734 0.003 . 1 . . . . 14 C H6 . 17559 1 72 . 1 1 14 14 C C1' C 13 91.912 0.050 . 1 . . . . 14 C C1' . 17559 1 73 . 1 1 14 14 C C5 C 13 98.111 0.050 . 1 . . . . 14 C C5 . 17559 1 74 . 1 1 14 14 C C6 C 13 142.743 0.050 . 1 . . . . 14 C C6 . 17559 1 75 . 1 1 15 15 G H1' H 1 5.667 0.002 . 1 . . . . 15 G H1' . 17559 1 76 . 1 1 15 15 G H8 H 1 7.907 0.002 . 1 . . . . 15 G H8 . 17559 1 77 . 1 1 15 15 G C1' C 13 92.867 0.050 . 1 . . . . 15 G C1' . 17559 1 78 . 1 1 15 15 G C8 C 13 138.109 0.050 . 1 . . . . 15 G C8 . 17559 1 79 . 1 1 16 16 A H1' H 1 5.933 0.003 . 1 . . . . 16 A H1' . 17559 1 80 . 1 1 16 16 A H2 H 1 7.641 0.001 . 1 . . . . 16 A H2 . 17559 1 81 . 1 1 16 16 A H8 H 1 7.813 0.005 . 1 . . . . 16 A H8 . 17559 1 82 . 1 1 16 16 A C1' C 13 93.085 0.050 . 1 . . . . 16 A C1' . 17559 1 83 . 1 1 16 16 A C2 C 13 153.698 0.050 . 1 . . . . 16 A C2 . 17559 1 84 . 1 1 16 16 A C8 C 13 139.743 0.050 . 1 . . . . 16 A C8 . 17559 1 85 . 1 1 17 17 U H1' H 1 5.432 0.002 . 1 . . . . 17 U H1' . 17559 1 86 . 1 1 17 17 U H5 H 1 4.994 0.002 . 1 . . . . 17 U H5 . 17559 1 87 . 1 1 17 17 U H6 H 1 7.467 0.004 . 1 . . . . 17 U H6 . 17559 1 88 . 1 1 17 17 U C1' C 13 93.028 0.050 . 1 . . . . 17 U C1' . 17559 1 89 . 1 1 17 17 U C5 C 13 103.075 0.050 . 1 . . . . 17 U C5 . 17559 1 90 . 1 1 17 17 U C6 C 13 140.817 0.050 . 1 . . . . 17 U C6 . 17559 1 91 . 1 1 18 18 G H1' H 1 5.764 0.003 . 1 . . . . 18 G H1' . 17559 1 92 . 1 1 18 18 G H8 H 1 7.617 0.003 . 1 . . . . 18 G H8 . 17559 1 93 . 1 1 18 18 G C1' C 13 92.463 0.050 . 1 . . . . 18 G C1' . 17559 1 94 . 1 1 18 18 G C8 C 13 136.284 0.050 . 1 . . . . 18 G C8 . 17559 1 95 . 1 1 19 19 G H1' H 1 5.666 0.002 . 1 . . . . 19 G H1' . 17559 1 96 . 1 1 19 19 G H8 H 1 7.214 0.004 . 1 . . . . 19 G H8 . 17559 1 97 . 1 1 19 19 G C1' C 13 92.867 0.050 . 1 . . . . 19 G C1' . 17559 1 98 . 1 1 19 19 G C8 C 13 135.978 0.050 . 1 . . . . 19 G C8 . 17559 1 99 . 1 1 20 20 U H1' H 1 5.485 0.003 . 1 . . . . 20 U H1' . 17559 1 100 . 1 1 20 20 U H5 H 1 5.386 0.001 . 1 . . . . 20 U H5 . 17559 1 101 . 1 1 20 20 U H6 H 1 7.690 0.002 . 1 . . . . 20 U H6 . 17559 1 102 . 1 1 20 20 U C1' C 13 93.764 0.050 . 1 . . . . 20 U C1' . 17559 1 103 . 1 1 20 20 U C5 C 13 104.078 0.050 . 1 . . . . 20 U C5 . 17559 1 104 . 1 1 20 20 U C6 C 13 140.628 0.050 . 1 . . . . 20 U C6 . 17559 1 105 . 1 1 21 21 C H1' H 1 5.636 0.001 . 1 . . . . 21 C H1' . 17559 1 106 . 1 1 21 21 C H5 H 1 5.672 0.003 . 1 . . . . 21 C H5 . 17559 1 107 . 1 1 21 21 C H6 H 1 7.944 0.003 . 1 . . . . 21 C H6 . 17559 1 108 . 1 1 21 21 C C1' C 13 93.947 0.050 . 1 . . . . 21 C C1' . 17559 1 109 . 1 1 21 21 C C5 C 13 97.593 0.050 . 1 . . . . 21 C C5 . 17559 1 110 . 1 1 21 21 C C6 C 13 142.541 0.050 . 1 . . . . 21 C C6 . 17559 1 111 . 1 1 22 22 C H1' H 1 5.752 0.000 . 1 . . . . 22 C H1' . 17559 1 112 . 1 1 22 22 C H3' H 1 4.157 0.000 . 1 . . . . 22 C H3' . 17559 1 113 . 1 1 22 22 C H5 H 1 5.560 0.004 . 1 . . . . 22 C H5 . 17559 1 114 . 1 1 22 22 C H6 H 1 7.656 0.004 . 1 . . . . 22 C H6 . 17559 1 115 . 1 1 22 22 C C1' C 13 92.789 0.050 . 1 . . . . 22 C C1' . 17559 1 116 . 1 1 22 22 C C3' C 13 69.779 0.050 . 1 . . . . 22 C C3' . 17559 1 117 . 1 1 22 22 C C5 C 13 98.176 0.050 . 1 . . . . 22 C C5 . 17559 1 118 . 1 1 22 22 C C6 C 13 141.808 0.050 . 1 . . . . 22 C C6 . 17559 1 stop_ save_