################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30261 _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 $chem_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' . . . 30261 1 2 '2D 1H-13C HMQC' . . . 30261 1 3 '2D 1H-1H TOCSY' . . . 30261 1 4 '2D 1H-1H NOESY' . . . 30261 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 G H1' H 1 5.79874 . . . . . . . A 1 G H1' . 30261 1 2 . 1 1 1 1 G H2' H 1 4.919 . . . . . . . A 1 G H2' . 30261 1 3 . 1 1 1 1 G H8 H 1 8.09213 . . . . . . . A 1 G H8 . 30261 1 4 . 1 1 2 2 G H1' H 1 5.88136 . . . . . . . A 2 G H1' . 30261 1 5 . 1 1 2 2 G H2' H 1 4.919 . . . . . . . A 2 G H2' . 30261 1 6 . 1 1 2 2 G H8 H 1 7.55561 . . . . . . . A 2 G H8 . 30261 1 7 . 1 1 3 3 A H1' H 1 5.9754 . . . . . . . A 3 A H1' . 30261 1 8 . 1 1 3 3 A H2 H 1 7.74017 . . . . . . . A 3 A H2 . 30261 1 9 . 1 1 3 3 A H2' H 1 4.51522 . . . . . . . A 3 A H2' . 30261 1 10 . 1 1 3 3 A H8 H 1 7.77078 . . . . . . . A 3 A H8 . 30261 1 11 . 1 1 4 4 U H1' H 1 5.43075 . . . . . . . A 4 U H1' . 30261 1 12 . 1 1 4 4 U H2' H 1 4.31484 . . . . . . . A 4 U H2' . 30261 1 13 . 1 1 4 4 U H6 H 1 7.50582 . . . . . . . A 4 U H6 . 30261 1 14 . 1 1 5 5 C H1' H 1 5.52064 . . . . . . . A 5 C H1' . 30261 1 15 . 1 1 5 5 C H2' H 1 4.23477 . . . . . . . A 5 C H2' . 30261 1 16 . 1 1 5 5 C H6 H 1 7.69185 . . . . . . . A 5 C H6 . 30261 1 17 . 1 1 6 6 A H1' H 1 5.75639 . . . . . . . A 6 A H1' . 30261 1 18 . 1 1 6 6 A H2 H 1 6.8515 . . . . . . . A 6 A H2 . 30261 1 19 . 1 1 6 6 A H2' H 1 4.51888 . . . . . . . A 6 A H2' . 30261 1 20 . 1 1 6 6 A H8 H 1 7.82715 . . . . . . . A 6 A H8 . 30261 1 21 . 1 1 7 7 A H1' H 1 5.50281 . . . . . . . A 7 A H1' . 30261 1 22 . 1 1 7 7 A H2 H 1 7.66695 . . . . . . . A 7 A H2 . 30261 1 23 . 1 1 7 7 A H2' H 1 4.10821 . . . . . . . A 7 A H2' . 30261 1 24 . 1 1 7 7 A H8 H 1 7.45978 . . . . . . . A 7 A H8 . 30261 1 25 . 1 1 8 8 U H1' H 1 5.29963 . . . . . . . A 8 U H1' . 30261 1 26 . 1 1 8 8 U H2' H 1 3.86435 . . . . . . . A 8 U H2' . 30261 1 27 . 1 1 8 8 U H6 H 1 7.1967 . . . . . . . A 8 U H6 . 30261 1 28 . 1 1 9 9 A H1' H 1 5.767 . . . . . . . A 9 A H1' . 30261 1 29 . 1 1 9 9 A H2 H 1 7.92427 . . . . . . . A 9 A H2 . 30261 1 30 . 1 1 9 9 A H2' H 1 4.55827 . . . . . . . A 9 A H2' . 30261 1 31 . 1 1 9 9 A H8 H 1 8.05734 . . . . . . . A 9 A H8 . 30261 1 32 . 1 1 10 10 G H1' H 1 5.32209 . . . . . . . A 10 G H1' . 30261 1 33 . 1 1 10 10 G H2' H 1 4.47648 . . . . . . . A 10 G H2' . 30261 1 34 . 1 1 10 10 G H8 H 1 7.63266 . . . . . . . A 10 G H8 . 30261 1 35 . 1 1 11 11 C H1' H 1 5.7907 . . . . . . . A 11 C H1' . 30261 1 36 . 1 1 11 11 C H2' H 1 4.35509 . . . . . . . A 11 C H2' . 30261 1 37 . 1 1 11 11 C H6 H 1 7.59696 . . . . . . . A 11 C H6 . 30261 1 38 . 1 1 12 12 A H1' H 1 5.8355 . . . . . . . A 12 A H1' . 30261 1 39 . 1 1 12 12 A H2 H 1 7.57688 . . . . . . . A 12 A H2 . 30261 1 40 . 1 1 12 12 A H8 H 1 8.25735 . . . . . . . A 12 A H8 . 30261 1 41 . 1 1 13 13 G H1' H 1 5.67281 . . . . . . . A 13 G H1' . 30261 1 42 . 1 1 13 13 G H2' H 1 4.58281 . . . . . . . A 13 G H2' . 30261 1 43 . 1 1 13 13 G H8 H 1 7.27458 . . . . . . . A 13 G H8 . 30261 1 44 . 1 1 14 14 G H1' H 1 5.7554 . . . . . . . A 14 G H1' . 30261 1 45 . 1 1 14 14 G H2' H 1 4.59636 . . . . . . . A 14 G H2' . 30261 1 46 . 1 1 14 14 G H8 H 1 7.15691 . . . . . . . A 14 G H8 . 30261 1 47 . 1 1 15 15 U H1' H 1 5.61253 . . . . . . . A 15 U H1' . 30261 1 48 . 1 1 15 15 U H2' H 1 4.6435 . . . . . . . A 15 U H2' . 30261 1 49 . 1 1 15 15 U H6 H 1 7.62161 . . . . . . . A 15 U H6 . 30261 1 50 . 1 1 16 16 G H1' H 1 5.7513 . . . . . . . A 16 G H1' . 30261 1 51 . 1 1 16 16 G H2' H 1 4.6435 . . . . . . . A 16 G H2' . 30261 1 52 . 1 1 16 16 G H8 H 1 7.67886 . . . . . . . A 16 G H8 . 30261 1 53 . 1 1 17 17 U H1' H 1 5.40345 . . . . . . . A 17 U H1' . 30261 1 54 . 1 1 17 17 U H2' H 1 4.46077 . . . . . . . A 17 U H2' . 30261 1 55 . 1 1 17 17 U H6 H 1 7.60096 . . . . . . . A 17 U H6 . 30261 1 56 . 1 1 18 18 G H1' H 1 5.76148 . . . . . . . A 18 G H1' . 30261 1 57 . 1 1 18 18 G H2' H 1 4.48853 . . . . . . . A 18 G H2' . 30261 1 58 . 1 1 18 18 G H8 H 1 7.67132 . . . . . . . A 18 G H8 . 30261 1 59 . 1 1 19 19 G H1' H 1 5.68788 . . . . . . . A 19 G H1' . 30261 1 60 . 1 1 19 19 G H2' H 1 4.56021 . . . . . . . A 19 G H2' . 30261 1 61 . 1 1 19 19 G H8 H 1 7.18069 . . . . . . . A 19 G H8 . 30261 1 62 . 1 1 20 20 C H1' H 1 5.40429 . . . . . . . A 20 C H1' . 30261 1 63 . 1 1 20 20 C H2' H 1 4.53438 . . . . . . . A 20 C H2' . 30261 1 64 . 1 1 20 20 C H6 H 1 7.37837 . . . . . . . A 20 C H6 . 30261 1 65 . 1 1 21 21 A H1' H 1 5.86121 . . . . . . . A 21 A H1' . 30261 1 66 . 1 1 21 21 A H2 H 1 8.14709 . . . . . . . A 21 A H2 . 30261 1 67 . 1 1 21 21 A H2' H 1 4.45496 . . . . . . . A 21 A H2' . 30261 1 68 . 1 1 21 21 A H8 H 1 7.95172 . . . . . . . A 21 A H8 . 30261 1 69 . 1 1 22 22 C H1' H 1 5.35427 . . . . . . . A 22 C H1' . 30261 1 70 . 1 1 22 22 C H2' H 1 3.94098 . . . . . . . A 22 C H2' . 30261 1 71 . 1 1 22 22 C H6 H 1 7.38486 . . . . . . . A 22 C H6 . 30261 1 72 . 1 1 23 23 A H1' H 1 5.88167 . . . . . . . A 23 A H1' . 30261 1 73 . 1 1 23 23 A H2 H 1 7.99548 . . . . . . . A 23 A H2 . 30261 1 74 . 1 1 23 23 A H8 H 1 8.25515 . . . . . . . A 23 A H8 . 30261 1 75 . 1 1 24 24 C H1' H 1 5.35629 . . . . . . . A 24 C H1' . 30261 1 76 . 1 1 24 24 C H2' H 1 4.29913 . . . . . . . A 24 C H2' . 30261 1 77 . 1 1 24 24 C H6 H 1 7.42087 . . . . . . . A 24 C H6 . 30261 1 78 . 1 1 25 25 C H1' H 1 5.57484 . . . . . . . A 25 C H1' . 30261 1 79 . 1 1 25 25 C H2' H 1 4.31742 . . . . . . . A 25 C H2' . 30261 1 80 . 1 1 25 25 C H6 H 1 7.67467 . . . . . . . A 25 C H6 . 30261 1 81 . 1 1 26 26 A H1' H 1 5.95365 . . . . . . . A 26 A H1' . 30261 1 82 . 1 1 26 26 A H2 H 1 7.46592 . . . . . . . A 26 A H2 . 30261 1 83 . 1 1 26 26 A H2' H 1 4.30688 . . . . . . . A 26 A H2' . 30261 1 84 . 1 1 26 26 A H8 H 1 8.22428 . . . . . . . A 26 A H8 . 30261 1 85 . 1 1 27 27 G H1' H 1 5.43404 . . . . . . . A 27 G H1' . 30261 1 86 . 1 1 27 27 G H2' H 1 4.34907 . . . . . . . A 27 G H2' . 30261 1 87 . 1 1 27 27 G H8 H 1 7.59259 . . . . . . . A 27 G H8 . 30261 1 88 . 1 1 28 28 U H1' H 1 5.51591 . . . . . . . A 28 U H1' . 30261 1 89 . 1 1 28 28 U H2' H 1 4.14115 . . . . . . . A 28 U H2' . 30261 1 90 . 1 1 28 28 U H6 H 1 7.72058 . . . . . . . A 28 U H6 . 30261 1 91 . 1 1 29 29 C H1' H 1 5.60929 . . . . . . . A 29 C H1' . 30261 1 92 . 1 1 29 29 C H2' H 1 4.60411 . . . . . . . A 29 C H2' . 30261 1 93 . 1 1 29 29 C H6 H 1 7.88994 . . . . . . . A 29 C H6 . 30261 1 94 . 1 1 30 30 A H1' H 1 5.77398 . . . . . . . A 30 A H1' . 30261 1 95 . 1 1 30 30 A H2 H 1 7.29292 . . . . . . . A 30 A H2 . 30261 1 96 . 1 1 30 30 A H2' H 1 4.63231 . . . . . . . A 30 A H2' . 30261 1 97 . 1 1 30 30 A H8 H 1 7.90334 . . . . . . . A 30 A H8 . 30261 1 98 . 1 1 31 31 U H1' H 1 5.23347 . . . . . . . A 31 U H1' . 30261 1 99 . 1 1 31 31 U H2' H 1 4.10628 . . . . . . . A 31 U H2' . 30261 1 100 . 1 1 31 31 U H6 H 1 7.53647 . . . . . . . A 31 U H6 . 30261 1 101 . 1 1 32 32 A H1' H 1 5.89403 . . . . . . . A 32 A H1' . 30261 1 102 . 1 1 32 32 A H2 H 1 7.37798 . . . . . . . A 32 A H2 . 30261 1 103 . 1 1 32 32 A H2' H 1 4.58496 . . . . . . . A 32 A H2' . 30261 1 104 . 1 1 32 32 A H8 H 1 8.33568 . . . . . . . A 32 A H8 . 30261 1 105 . 1 1 33 33 C H1' H 1 5.3655 . . . . . . . A 33 C H1' . 30261 1 106 . 1 1 33 33 C H2' H 1 4.23972 . . . . . . . A 33 C H2' . 30261 1 107 . 1 1 33 33 C H6 H 1 7.47595 . . . . . . . A 33 C H6 . 30261 1 108 . 1 1 34 34 C H1' H 1 5.4975 . . . . . . . A 34 C H1' . 30261 1 109 . 1 1 34 34 C H2' H 1 4.51371 . . . . . . . A 34 C H2' . 30261 1 110 . 1 1 34 34 C H6 H 1 7.73703 . . . . . . . A 34 C H6 . 30261 1 111 . 1 1 35 35 U H1' H 1 5.89948 . . . . . . . A 35 U H1' . 30261 1 112 . 1 1 35 35 U H2' H 1 4.35337 . . . . . . . A 35 U H2' . 30261 1 113 . 1 1 35 35 U H6 H 1 7.75732 . . . . . . . A 35 U H6 . 30261 1 114 . 1 1 36 36 U H1' H 1 5.7697 . . . . . . . A 36 U H1' . 30261 1 115 . 1 1 36 36 U H6 H 1 7.88743 . . . . . . . A 36 U H6 . 30261 1 116 . 1 1 37 37 G H1' H 1 5.76755 . . . . . . . A 37 G H1' . 30261 1 117 . 1 1 37 37 G H2' H 1 4.42913 . . . . . . . A 37 G H2' . 30261 1 118 . 1 1 37 37 G H8 H 1 7.85644 . . . . . . . A 37 G H8 . 30261 1 119 . 1 1 38 38 A H1' H 1 5.91719 . . . . . . . A 38 A H1' . 30261 1 120 . 1 1 38 38 A H2 H 1 7.65919 . . . . . . . A 38 A H2 . 30261 1 121 . 1 1 38 38 A H2' H 1 4.47045 . . . . . . . A 38 A H2' . 30261 1 122 . 1 1 38 38 A H8 H 1 7.81204 . . . . . . . A 38 A H8 . 30261 1 123 . 1 1 39 39 U H1' H 1 5.43579 . . . . . . . A 39 U H1' . 30261 1 124 . 1 1 39 39 U H2' H 1 4.3426 . . . . . . . A 39 U H2' . 30261 1 125 . 1 1 39 39 U H6 H 1 7.56913 . . . . . . . A 39 U H6 . 30261 1 126 . 1 1 40 40 C H1' H 1 5.54069 . . . . . . . A 40 C H1' . 30261 1 127 . 1 1 40 40 C H2' H 1 4.19861 . . . . . . . A 40 C H2' . 30261 1 128 . 1 1 40 40 C H6 H 1 7.78943 . . . . . . . A 40 C H6 . 30261 1 129 . 1 1 41 41 C H1' H 1 5.70551 . . . . . . . A 41 C H1' . 30261 1 130 . 1 1 41 41 C H2' H 1 3.95712 . . . . . . . A 41 C H2' . 30261 1 131 . 1 1 41 41 C H6 H 1 7.61437 . . . . . . . A 41 C H6 . 30261 1 stop_ save_