################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6547 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $exp_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; referenced values to TMS instead of DSS temperature and pH shifts for Ha and NH protons are presented in the publication ; _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 $sample_1 . 6547 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 LYS HA H 1 4.17 0.02 . 1 . . . . . . . . 6547 1 2 . 1 1 2 2 LYS H H 1 8.97 0.02 . 1 . . . . . . . . 6547 1 3 . 1 1 2 2 LYS HA H 1 4.43 0.02 . 1 . . . . . . . . 6547 1 4 . 1 1 2 2 LYS HB2 H 1 1.91 0.03 . 2 . . . . . . . . 6547 1 5 . 1 1 2 2 LYS HG2 H 1 1.57 0.02 . 2 . . . . . . . . 6547 1 6 . 1 1 2 2 LYS HD2 H 1 1.78 0.02 . 2 . . . . . . . . 6547 1 7 . 1 1 2 2 LYS HE2 H 1 3.06 0.02 . 1 . . . . . . . . 6547 1 8 . 1 1 3 3 ALA H H 1 8.61 0.02 . 1 . . . . . . . . 6547 1 9 . 1 1 3 3 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 6547 1 10 . 1 1 3 3 ALA HB1 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 11 . 1 1 3 3 ALA HB2 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 12 . 1 1 3 3 ALA HB3 H 1 1.61 0.02 . 1 . . . . . . . . 6547 1 13 . 1 1 4 4 LEU H H 1 7.99 0.02 . 1 . . . . . . . . 6547 1 14 . 1 1 4 4 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 6547 1 15 . 1 1 4 4 LEU HB2 H 1 1.98 0.03 . 2 . . . . . . . . 6547 1 16 . 1 1 4 4 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 17 . 1 1 4 4 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 18 . 1 1 4 4 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 19 . 1 1 4 4 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 20 . 1 1 4 4 LEU HD21 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 21 . 1 1 4 4 LEU HD22 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 22 . 1 1 4 4 LEU HD23 H 1 1.00 0.02 . 1 . . . . . . . . 6547 1 23 . 1 1 5 5 LEU H H 1 8.46 0.02 . 1 . . . . . . . . 6547 1 24 . 1 1 5 5 LEU HA H 1 4.16 0.04 . 5 . . . . . . . . 6547 1 25 . 1 1 5 5 LEU HB2 H 1 1.88 0.02 . 1 . . . . . . . . 6547 1 26 . 1 1 5 5 LEU HB3 H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 27 . 1 1 5 5 LEU HG H 1 1.67 0.02 . 1 . . . . . . . . 6547 1 28 . 1 1 5 5 LEU HD11 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 29 . 1 1 5 5 LEU HD12 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 30 . 1 1 5 5 LEU HD13 H 1 1.03 0.02 . 1 . . . . . . . . 6547 1 31 . 1 1 5 5 LEU HD21 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 32 . 1 1 5 5 LEU HD22 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 33 . 1 1 5 5 LEU HD23 H 1 0.97 0.02 . 1 . . . . . . . . 6547 1 34 . 1 1 6 6 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 6547 1 35 . 1 1 6 6 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 6547 1 36 . 1 1 6 6 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 37 . 1 1 6 6 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 38 . 1 1 6 6 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 39 . 1 1 7 7 LEU H H 1 8.57 0.02 . 1 . . . . . . . . 6547 1 40 . 1 1 7 7 LEU HA H 1 4.22 0.02 . 1 . . . . . . . . 6547 1 41 . 1 1 7 7 LEU HB2 H 1 1.91 0.02 . 1 . . . . . . . . 6547 1 42 . 1 1 7 7 LEU HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6547 1 43 . 1 1 7 7 LEU HG H 1 1.66 0.02 . 1 . . . . . . . . 6547 1 44 . 1 1 7 7 LEU HD11 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 45 . 1 1 7 7 LEU HD12 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 46 . 1 1 7 7 LEU HD13 H 1 1.08 0.02 . 1 . . . . . . . . 6547 1 47 . 1 1 7 7 LEU HD21 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 48 . 1 1 7 7 LEU HD22 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 49 . 1 1 7 7 LEU HD23 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 50 . 1 1 8 8 ALA H H 1 7.98 0.02 . 1 . . . . . . . . 6547 1 51 . 1 1 8 8 ALA HA H 1 4.15 0.05 . 9 . . . . . . . . 6547 1 52 . 1 1 8 8 ALA HB1 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 53 . 1 1 8 8 ALA HB2 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 54 . 1 1 8 8 ALA HB3 H 1 1.60 0.02 . 1 . . . . . . . . 6547 1 55 . 1 1 9 9 LEU H H 1 8.61 0.02 . 1 . . . . . . . . 6547 1 56 . 1 1 9 9 LEU HA H 1 4.13 0.02 . 1 . . . . . . . . 6547 1 57 . 1 1 9 9 LEU HB2 H 1 2.00 0.03 . 2 . . . . . . . . 6547 1 58 . 1 1 9 9 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 59 . 1 1 9 9 LEU HD11 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 60 . 1 1 9 9 LEU HD12 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 61 . 1 1 9 9 LEU HD13 H 1 1.06 0.02 . 1 . . . . . . . . 6547 1 62 . 1 1 9 9 LEU HD21 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 63 . 1 1 9 9 LEU HD22 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 64 . 1 1 9 9 LEU HD23 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 65 . 1 1 10 10 HIS H H 1 8.46 0.02 . 1 . . . . . . . . 6547 1 66 . 1 1 10 10 HIS HA H 1 4.39 0.02 . 1 . . . . . . . . 6547 1 67 . 1 1 10 10 HIS HB2 H 1 3.49 0.02 . 1 . . . . . . . . 6547 1 68 . 1 1 10 10 HIS HB3 H 1 3.44 0.02 . 1 . . . . . . . . 6547 1 69 . 1 1 10 10 HIS HD2 H 1 7.14 0.02 . 1 . . . . . . . . 6547 1 70 . 1 1 10 10 HIS HE1 H 1 8.72 0.04 . 5 . . . . . . . . 6547 1 71 . 1 1 11 11 HIS H H 1 8.27 0.02 . 1 . . . . . . . . 6547 1 72 . 1 1 11 11 HIS HA H 1 4.55 0.02 . 1 . . . . . . . . 6547 1 73 . 1 1 11 11 HIS HB2 H 1 3.43 0.02 . 1 . . . . . . . . 6547 1 74 . 1 1 11 11 HIS HB3 H 1 3.37 0.02 . 1 . . . . . . . . 6547 1 75 . 1 1 11 11 HIS HD2 H 1 7.35 0.02 . 1 . . . . . . . . 6547 1 76 . 1 1 11 11 HIS HE1 H 1 8.76 0.05 . 9 . . . . . . . . 6547 1 77 . 1 1 12 12 LEU H H 1 8.76 0.05 . 9 . . . . . . . . 6547 1 78 . 1 1 12 12 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 6547 1 79 . 1 1 12 12 LEU HB2 H 1 1.94 0.03 . 2 . . . . . . . . 6547 1 80 . 1 1 12 12 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 6547 1 81 . 1 1 12 12 LEU HD11 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 82 . 1 1 12 12 LEU HD12 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 83 . 1 1 12 12 LEU HD13 H 1 0.97 0.03 . 2 . . . . . . . . 6547 1 84 . 1 1 13 13 ALA H H 1 8.50 0.02 . 1 . . . . . . . . 6547 1 85 . 1 1 13 13 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 6547 1 86 . 1 1 13 13 ALA HB1 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 87 . 1 1 13 13 ALA HB2 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 88 . 1 1 13 13 ALA HB3 H 1 1.59 0.02 . 1 . . . . . . . . 6547 1 89 . 1 1 14 14 HIS H H 1 7.88 0.02 . 1 . . . . . . . . 6547 1 90 . 1 1 14 14 HIS HA H 1 4.37 0.02 . 1 . . . . . . . . 6547 1 91 . 1 1 14 14 HIS HB2 H 1 3.45 0.02 . 1 . . . . . . . . 6547 1 92 . 1 1 14 14 HIS HB3 H 1 3.40 0.02 . 1 . . . . . . . . 6547 1 93 . 1 1 14 14 HIS HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6547 1 94 . 1 1 14 14 HIS HE1 H 1 8.67 0.05 . 9 . . . . . . . . 6547 1 95 . 1 1 15 15 LEU H H 1 7.91 0.05 . 9 . . . . . . . . 6547 1 96 . 1 1 15 15 LEU HA H 1 4.21 0.05 . 9 . . . . . . . . 6547 1 97 . 1 1 15 15 LEU HB2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 98 . 1 1 15 15 LEU HG H 1 1.77 0.02 . 1 . . . . . . . . 6547 1 99 . 1 1 15 15 LEU HD11 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 100 . 1 1 15 15 LEU HD12 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 101 . 1 1 15 15 LEU HD13 H 1 1.01 0.02 . 1 . . . . . . . . 6547 1 102 . 1 1 15 15 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 103 . 1 1 15 15 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 104 . 1 1 15 15 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 105 . 1 1 16 16 ALA H H 1 8.59 0.02 . 1 . . . . . . . . 6547 1 106 . 1 1 16 16 ALA HA H 1 4.44 0.02 . 1 . . . . . . . . 6547 1 107 . 1 1 16 16 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 108 . 1 1 16 16 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 109 . 1 1 16 16 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 110 . 1 1 17 17 LEU H H 1 8.48 0.02 . 1 . . . . . . . . 6547 1 111 . 1 1 17 17 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 6547 1 112 . 1 1 17 17 LEU HB2 H 1 1.86 0.03 . 2 . . . . . . . . 6547 1 113 . 1 1 17 17 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 6547 1 114 . 1 1 17 17 LEU HD11 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 115 . 1 1 17 17 LEU HD12 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 116 . 1 1 17 17 LEU HD13 H 1 1.00 0.03 . 2 . . . . . . . . 6547 1 117 . 1 1 18 18 HIS H H 1 8.00 0.02 . 1 . . . . . . . . 6547 1 118 . 1 1 18 18 HIS HA H 1 4.36 0.02 . 1 . . . . . . . . 6547 1 119 . 1 1 18 18 HIS HB2 H 1 3.46 0.02 . 1 . . . . . . . . 6547 1 120 . 1 1 18 18 HIS HB3 H 1 3.35 0.02 . 1 . . . . . . . . 6547 1 121 . 1 1 18 18 HIS HD2 H 1 7.18 0.02 . 1 . . . . . . . . 6547 1 122 . 1 1 18 18 HIS HE1 H 1 8.74 0.05 . 9 . . . . . . . . 6547 1 123 . 1 1 19 19 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 6547 1 124 . 1 1 19 19 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . 6547 1 125 . 1 1 19 19 LEU HB2 H 1 1.89 0.03 . 2 . . . . . . . . 6547 1 126 . 1 1 19 19 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 6547 1 127 . 1 1 19 19 LEU HD11 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 128 . 1 1 19 19 LEU HD12 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 129 . 1 1 19 19 LEU HD13 H 1 0.99 0.02 . 1 . . . . . . . . 6547 1 130 . 1 1 19 19 LEU HD21 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 131 . 1 1 19 19 LEU HD22 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 132 . 1 1 19 19 LEU HD23 H 1 0.96 0.02 . 1 . . . . . . . . 6547 1 133 . 1 1 20 20 ALA H H 1 8.66 0.02 . 1 . . . . . . . . 6547 1 134 . 1 1 20 20 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 6547 1 135 . 1 1 20 20 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 136 . 1 1 20 20 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 137 . 1 1 20 20 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 6547 1 138 . 1 1 21 21 LEU H H 1 8.16 0.02 . 1 . . . . . . . . 6547 1 139 . 1 1 21 21 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 6547 1 140 . 1 1 21 21 LEU HB2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 141 . 1 1 21 21 LEU HG H 1 1.81 0.02 . 1 . . . . . . . . 6547 1 142 . 1 1 21 21 LEU HD11 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 143 . 1 1 21 21 LEU HD12 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 144 . 1 1 21 21 LEU HD13 H 1 1.02 0.03 . 2 . . . . . . . . 6547 1 145 . 1 1 22 22 ALA H H 1 7.89 0.02 . 1 . . . . . . . . 6547 1 146 . 1 1 22 22 ALA HA H 1 4.07 0.02 . 1 . . . . . . . . 6547 1 147 . 1 1 22 22 ALA HB1 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 148 . 1 1 22 22 ALA HB2 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 149 . 1 1 22 22 ALA HB3 H 1 1.58 0.02 . 1 . . . . . . . . 6547 1 150 . 1 1 23 23 LEU H H 1 8.17 0.02 . 1 . . . . . . . . 6547 1 151 . 1 1 23 23 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 6547 1 152 . 1 1 23 23 LEU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 6547 1 153 . 1 1 23 23 LEU HB3 H 1 1.94 0.02 . 1 . . . . . . . . 6547 1 154 . 1 1 23 23 LEU HG H 1 1.63 0.02 . 1 . . . . . . . . 6547 1 155 . 1 1 23 23 LEU HD21 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 156 . 1 1 23 23 LEU HD22 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 157 . 1 1 23 23 LEU HD23 H 1 0.96 0.03 . 2 . . . . . . . . 6547 1 158 . 1 1 24 24 LYS H H 1 7.97 0.02 . 1 . . . . . . . . 6547 1 159 . 1 1 24 24 LYS HA H 1 4.15 0.05 . 9 . . . . . . . . 6547 1 160 . 1 1 24 24 LYS HB2 H 1 2.05 0.03 . 2 . . . . . . . . 6547 1 161 . 1 1 24 24 LYS HG2 H 1 1.74 0.03 . 2 . . . . . . . . 6547 1 162 . 1 1 24 24 LYS HD2 H 1 1.97 0.03 . 2 . . . . . . . . 6547 1 163 . 1 1 24 24 LYS HE2 H 1 3.04 0.03 . 2 . . . . . . . . 6547 1 164 . 1 1 25 25 LYS H H 1 7.89 0.05 . 9 . . . . . . . . 6547 1 165 . 1 1 25 25 LYS HA H 1 4.24 0.05 . 9 . . . . . . . . 6547 1 166 . 1 1 25 25 LYS HB2 H 1 1.98 0.03 . 2 . . . . . . . . 6547 1 167 . 1 1 25 25 LYS HG2 H 1 1.61 0.03 . 2 . . . . . . . . 6547 1 168 . 1 1 25 25 LYS HD2 H 1 1.78 0.03 . 2 . . . . . . . . 6547 1 169 . 1 1 25 25 LYS HE2 H 1 3.06 0.03 . 2 . . . . . . . . 6547 1 170 . 1 1 26 26 ALA H H 1 7.86 0.05 . 9 . . . . . . . . 6547 1 171 . 1 1 26 26 ALA HA H 1 4.25 0.05 . 9 . . . . . . . . 6547 1 172 . 1 1 26 26 ALA HB1 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 173 . 1 1 26 26 ALA HB2 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 174 . 1 1 26 26 ALA HB3 H 1 1.54 0.02 . 1 . . . . . . . . 6547 1 stop_ save_ ################################### # 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 6547 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $exp_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6547 2 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 2 2 LYS HA H 1 4.37 0.02 . 1 . . . . . . . . 6547 2 2 . 1 1 2 2 LYS HB2 H 1 1.90 0.03 . 2 . . . . . . . . 6547 2 3 . 1 1 3 3 ALA H H 1 8.608 0.02 . 1 . . . . . . . . 6547 2 4 . 1 1 3 3 ALA HA H 1 4.408 0.02 . 1 . . . . . . . . 6547 2 5 . 1 1 3 3 ALA HB1 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 6 . 1 1 3 3 ALA HB2 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 7 . 1 1 3 3 ALA HB3 H 1 1.569 0.02 . 1 . . . . . . . . 6547 2 8 . 1 1 4 4 LEU H H 1 8.475 0.05 . 9 . . . . . . . . 6547 2 9 . 1 1 4 4 LEU HA H 1 4.205 0.02 . 1 . . . . . . . . 6547 2 10 . 1 1 4 4 LEU HB2 H 1 1.995 0.03 . 2 . . . . . . . . 6547 2 11 . 1 1 4 4 LEU HG H 1 1.897 0.02 . 1 . . . . . . . . 6547 2 12 . 1 1 4 4 LEU HD11 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 13 . 1 1 4 4 LEU HD12 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 14 . 1 1 4 4 LEU HD13 H 1 1.076 0.02 . 1 . . . . . . . . 6547 2 15 . 1 1 4 4 LEU HD21 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 16 . 1 1 4 4 LEU HD22 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 17 . 1 1 4 4 LEU HD23 H 1 1.005 0.02 . 1 . . . . . . . . 6547 2 18 . 1 1 5 5 LEU H H 1 8.443 0.02 . 1 . . . . . . . . 6547 2 19 . 1 1 5 5 LEU HA H 1 4.108 0.02 . 1 . . . . . . . . 6547 2 20 . 1 1 5 5 LEU HB2 H 1 1.977 0.02 . 1 . . . . . . . . 6547 2 21 . 1 1 5 5 LEU HB3 H 1 1.896 0.02 . 1 . . . . . . . . 6547 2 22 . 1 1 5 5 LEU HG H 1 1.792 0.02 . 1 . . . . . . . . 6547 2 23 . 1 1 5 5 LEU HD11 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 24 . 1 1 5 5 LEU HD12 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 25 . 1 1 5 5 LEU HD13 H 1 1.037 0.02 . 1 . . . . . . . . 6547 2 26 . 1 1 5 5 LEU HD21 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 27 . 1 1 5 5 LEU HD22 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 28 . 1 1 5 5 LEU HD23 H 1 0.989 0.02 . 1 . . . . . . . . 6547 2 29 . 1 1 6 6 ALA H H 1 7.828 0.02 . 1 . . . . . . . . 6547 2 30 . 1 1 6 6 ALA HA H 1 4.084 0.02 . 1 . . . . . . . . 6547 2 31 . 1 1 6 6 ALA HB1 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 32 . 1 1 6 6 ALA HB2 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 33 . 1 1 6 6 ALA HB3 H 1 1.583 0.02 . 1 . . . . . . . . 6547 2 34 . 1 1 7 7 LEU H H 1 7.950 0.05 . 9 . . . . . . . . 6547 2 35 . 1 1 7 7 LEU HA H 1 4.204 0.05 . 9 . . . . . . . . 6547 2 36 . 1 1 7 7 LEU HB2 H 1 1.961 0.02 . 1 . . . . . . . . 6547 2 37 . 1 1 7 7 LEU HB3 H 1 1.938 0.02 . 1 . . . . . . . . 6547 2 38 . 1 1 7 7 LEU HG H 1 1.813 0.02 . 1 . . . . . . . . 6547 2 39 . 1 1 7 7 LEU HD11 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 40 . 1 1 7 7 LEU HD12 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 41 . 1 1 7 7 LEU HD13 H 1 1.035 0.02 . 1 . . . . . . . . 6547 2 42 . 1 1 7 7 LEU HD21 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 43 . 1 1 7 7 LEU HD22 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 44 . 1 1 7 7 LEU HD23 H 1 0.997 0.02 . 1 . . . . . . . . 6547 2 45 . 1 1 8 8 ALA H H 1 8.576 0.02 . 1 . . . . . . . . 6547 2 46 . 1 1 8 8 ALA HA H 1 4.151 0.02 . 1 . . . . . . . . 6547 2 47 . 1 1 8 8 ALA HB1 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 48 . 1 1 8 8 ALA HB2 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 49 . 1 1 8 8 ALA HB3 H 1 1.589 0.02 . 1 . . . . . . . . 6547 2 50 . 1 1 9 9 LEU H H 1 8.484 0.05 . 9 . . . . . . . . 6547 2 51 . 1 1 9 9 LEU HA H 1 4.104 0.02 . 1 . . . . . . . . 6547 2 52 . 1 1 9 9 LEU HB2 H 1 1.901 0.03 . 2 . . . . . . . . 6547 2 53 . 1 1 9 9 LEU HG H 1 1.658 0.02 . 1 . . . . . . . . 6547 2 54 . 1 1 9 9 LEU HD11 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 55 . 1 1 9 9 LEU HD12 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 56 . 1 1 9 9 LEU HD13 H 1 1.064 0.02 . 1 . . . . . . . . 6547 2 57 . 1 1 9 9 LEU HD21 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 58 . 1 1 9 9 LEU HD22 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 59 . 1 1 9 9 LEU HD23 H 1 0.967 0.02 . 1 . . . . . . . . 6547 2 60 . 1 1 10 10 HIS H H 1 8.294 0.02 . 1 . . . . . . . . 6547 2 61 . 1 1 10 10 HIS HA H 1 4.321 0.02 . 1 . . . . . . . . 6547 2 62 . 1 1 10 10 HIS HB2 H 1 3.397 0.02 . 1 . . . . . . . . 6547 2 63 . 1 1 10 10 HIS HB3 H 1 3.309 0.02 . 1 . . . . . . . . 6547 2 64 . 1 1 10 10 HIS HD2 H 1 6.706 0.02 . 1 . . . . . . . . 6547 2 65 . 1 1 10 10 HIS HE1 H 1 8.298 0.04 . 5 . . . . . . . . 6547 2 66 . 1 1 11 11 HIS H H 1 7.842 0.05 . 9 . . . . . . . . 6547 2 67 . 1 1 11 11 HIS HA H 1 4.338 0.02 . 1 . . . . . . . . 6547 2 68 . 1 1 11 11 HIS HB2 H 1 3.365 0.02 . 1 . . . . . . . . 6547 2 69 . 1 1 11 11 HIS HB3 H 1 3.305 0.02 . 1 . . . . . . . . 6547 2 70 . 1 1 11 11 HIS HD2 H 1 7.075 0.02 . 1 . . . . . . . . 6547 2 71 . 1 1 11 11 HIS HE1 H 1 8.140 0.05 . 9 . . . . . . . . 6547 2 72 . 1 1 12 12 LEU H H 1 8.507 0.02 . 1 . . . . . . . . 6547 2 73 . 1 1 12 12 LEU HA H 1 4.157 0.02 . . . . . . . . . . 6547 2 74 . 1 1 12 12 LEU HB2 H 1 1.888 0.04 . 2 . . . . . . . . 6547 2 75 . 1 1 12 12 LEU HG H 1 1.800 0.02 . 1 . . . . . . . . 6547 2 76 . 1 1 12 12 LEU HD11 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 77 . 1 1 12 12 LEU HD12 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 78 . 1 1 12 12 LEU HD13 H 1 0.974 0.03 . 2 . . . . . . . . 6547 2 79 . 1 1 13 13 ALA H H 1 7.995 0.05 . 9 . . . . . . . . 6547 2 80 . 1 1 13 13 ALA HA H 1 4.137 0.05 . 9 . . . . . . . . 6547 2 81 . 1 1 13 13 ALA HB1 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 82 . 1 1 13 13 ALA HB2 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 83 . 1 1 13 13 ALA HB3 H 1 1.592 0.02 . 1 . . . . . . . . 6547 2 84 . 1 1 14 14 HIS H H 1 8.007 0.02 . 1 . . . . . . . . 6547 2 85 . 1 1 14 14 HIS HA H 1 4.331 0.02 . 1 . . . . . . . . 6547 2 86 . 1 1 14 14 HIS HB2 H 1 3.340 0.02 . 1 . . . . . . . . 6547 2 87 . 1 1 14 14 HIS HB3 H 1 3.298 0.02 . 1 . . . . . . . . 6547 2 88 . 1 1 14 14 HIS HD2 H 1 7.021 0.02 . 1 . . . . . . . . 6547 2 89 . 1 1 14 14 HIS HE1 H 1 8.292 0.04 . 5 . . . . . . . . 6547 2 90 . 1 1 15 15 LEU H H 1 8.086 0.02 . 1 . . . . . . . . 6547 2 91 . 1 1 15 15 LEU HA H 1 4.088 0.02 . 1 . . . . . . . . 6547 2 92 . 1 1 15 15 LEU HB2 H 1 1.861 0.03 . 2 . . . . . . . . 6547 2 93 . 1 1 15 15 LEU HG H 1 1.753 0.02 . 1 . . . . . . . . 6547 2 94 . 1 1 15 15 LEU HD11 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 95 . 1 1 15 15 LEU HD12 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 96 . 1 1 15 15 LEU HD13 H 1 0.955 0.03 . 2 . . . . . . . . 6547 2 97 . 1 1 16 16 ALA H H 1 8.648 0.02 . 1 . . . . . . . . 6547 2 98 . 1 1 16 16 ALA HA H 1 4.004 0.02 . 1 . . . . . . . . 6547 2 99 . 1 1 16 16 ALA HB1 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 100 . 1 1 16 16 ALA HB2 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 101 . 1 1 16 16 ALA HB3 H 1 1.522 0.02 . 1 . . . . . . . . 6547 2 102 . 1 1 17 17 LEU H H 1 8.287 0.05 . 9 . . . . . . . . 6547 2 103 . 1 1 17 17 LEU HA H 1 4.177 0.02 . 1 . . . . . . . . 6547 2 104 . 1 1 17 17 LEU HB2 H 1 1.956 0.03 . 2 . . . . . . . . 6547 2 105 . 1 1 17 17 LEU HG H 1 1.832 0.02 . 1 . . . . . . . . 6547 2 106 . 1 1 17 17 LEU HD11 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 107 . 1 1 17 17 LEU HD12 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 108 . 1 1 17 17 LEU HD13 H 1 1.021 0.03 . 2 . . . . . . . . 6547 2 109 . 1 1 18 18 HIS H H 1 8.232 0.02 . 1 . . . . . . . . 6547 2 110 . 1 1 18 18 HIS HA H 1 4.522 0.02 . 1 . . . . . . . . 6547 2 111 . 1 1 18 18 HIS HB2 H 1 3.283 0.02 . 1 . . . . . . . . 6547 2 112 . 1 1 18 18 HIS HB3 H 1 3.200 0.02 . 1 . . . . . . . . 6547 2 113 . 1 1 18 18 HIS HD2 H 1 7.076 0.02 . 1 . . . . . . . . 6547 2 114 . 1 1 18 18 HIS HE1 H 1 8.272 0.04 . 5 . . . . . . . . 6547 2 115 . 1 1 19 19 LEU H H 1 8.776 0.02 . 1 . . . . . . . . 6547 2 116 . 1 1 19 19 LEU HA H 1 4.177 0.02 . 1 . . . . . . . . 6547 2 117 . 1 1 19 19 LEU HB2 H 1 1.949 0.03 . 2 . . . . . . . . 6547 2 118 . 1 1 19 19 LEU HB3 H 1 1.887 0.03 . 2 . . . . . . . . 6547 2 119 . 1 1 19 19 LEU HG H 1 1.766 0.02 . 1 . . . . . . . . 6547 2 120 . 1 1 19 19 LEU HD11 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 121 . 1 1 19 19 LEU HD12 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 122 . 1 1 19 19 LEU HD13 H 1 0.949 0.03 . 2 . . . . . . . . 6547 2 123 . 1 1 20 20 ALA H H 1 8.470 0.05 . 9 . . . . . . . . 6547 2 124 . 1 1 20 20 ALA HA H 1 4.016 0.02 . 1 . . . . . . . . 6547 2 125 . 1 1 20 20 ALA HB1 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 126 . 1 1 20 20 ALA HB2 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 127 . 1 1 20 20 ALA HB3 H 1 1.568 0.02 . 1 . . . . . . . . 6547 2 128 . 1 1 21 21 LEU H H 1 8.157 0.02 . 1 . . . . . . . . 6547 2 129 . 1 1 21 21 LEU HA H 1 4.092 0.02 . 1 . . . . . . . . 6547 2 130 . 1 1 21 21 LEU HB2 H 1 1.912 0.03 . 2 . . . . . . . . 6547 2 131 . 1 1 21 21 LEU HG H 1 1.634 0.02 . 1 . . . . . . . . 6547 2 132 . 1 1 21 21 LEU HD11 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 133 . 1 1 21 21 LEU HD12 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 134 . 1 1 21 21 LEU HD13 H 1 0.940 0.03 . 2 . . . . . . . . 6547 2 135 . 1 1 22 22 ALA H H 1 7.955 0.05 . 9 . . . . . . . . 6547 2 136 . 1 1 22 22 ALA HA H 1 4.205 0.05 . 9 . . . . . . . . 6547 2 137 . 1 1 22 22 ALA HB1 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 138 . 1 1 22 22 ALA HB2 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 139 . 1 1 22 22 ALA HB3 H 1 1.575 0.05 . 9 . . . . . . . . 6547 2 140 . 1 1 23 23 LEU H H 1 8.214 0.02 . 1 . . . . . . . . 6547 2 141 . 1 1 23 23 LEU HA H 1 4.164 0.02 . 1 . . . . . . . . 6547 2 142 . 1 1 23 23 LEU HB2 H 1 1.968 0.03 . 2 . . . . . . . . 6547 2 143 . 1 1 23 23 LEU HB3 H 1 1.941 0.03 . 2 . . . . . . . . 6547 2 144 . 1 1 23 23 LEU HG H 1 1.636 0.02 . 1 . . . . . . . . 6547 2 145 . 1 1 23 23 LEU HD11 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 146 . 1 1 23 23 LEU HD12 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 147 . 1 1 23 23 LEU HD13 H 1 0.954 0.03 . 2 . . . . . . . . 6547 2 148 . 1 1 24 24 LYS H H 1 7.991 0.02 . 1 . . . . . . . . 6547 2 149 . 1 1 24 24 LYS HA H 1 4.142 0.02 . 1 . . . . . . . . 6547 2 150 . 1 1 24 24 LYS HB2 H 1 2.048 0.03 . 2 . . . . . . . . 6547 2 151 . 1 1 24 24 LYS HG2 H 1 1.758 0.03 . 2 . . . . . . . . 6547 2 152 . 1 1 24 24 LYS HD2 H 1 1.965 0.03 . 2 . . . . . . . . 6547 2 153 . 1 1 24 24 LYS HE2 H 1 3.032 0.03 . 2 . . . . . . . . 6547 2 154 . 1 1 25 25 LYS H H 1 7.869 0.05 . 9 . . . . . . . . 6547 2 155 . 1 1 25 25 LYS HA H 1 4.237 0.02 . 1 . . . . . . . . 6547 2 156 . 1 1 25 25 LYS HB2 H 1 1.970 0.03 . 2 . . . . . . . . 6547 2 157 . 1 1 25 25 LYS HG2 H 1 1.627 0.03 . 2 . . . . . . . . 6547 2 158 . 1 1 25 25 LYS HD2 H 1 1.772 0.03 . 2 . . . . . . . . 6547 2 159 . 1 1 25 25 LYS HE2 H 1 3.050 0.03 . 2 . . . . . . . . 6547 2 160 . 1 1 26 26 ALA H H 1 7.855 0.05 . 9 . . . . . . . . 6547 2 161 . 1 1 26 26 ALA HA H 1 4.255 0.04 . 5 . . . . . . . . 6547 2 162 . 1 1 26 26 ALA HB1 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 163 . 1 1 26 26 ALA HB2 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 164 . 1 1 26 26 ALA HB3 H 1 1.537 0.02 . 1 . . . . . . . . 6547 2 stop_ save_