################################### # 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4124 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4124 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 2 2 LYS H H 1 9.07 0.01 . 1 . . . . . . . . 4124 1 2 . 1 1 2 2 LYS N N 15 123.8 0.1 . 1 . . . . . . . . 4124 1 3 . 1 1 4 4 GLY H H 1 8.99 0.01 . 1 . . . . . . . . 4124 1 4 . 1 1 4 4 GLY N N 15 113.5 0.1 . 1 . . . . . . . . 4124 1 5 . 1 1 5 5 ASP H H 1 8.38 0.01 . 1 . . . . . . . . 4124 1 6 . 1 1 5 5 ASP N N 15 122.0 0.1 . 1 . . . . . . . . 4124 1 7 . 1 1 6 6 ILE H H 1 8.34 0.01 . 1 . . . . . . . . 4124 1 8 . 1 1 6 6 ILE N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 9 . 1 1 7 7 PHE H H 1 9.46 0.01 . 1 . . . . . . . . 4124 1 10 . 1 1 7 7 PHE N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 11 . 1 1 8 8 GLU H H 1 8.52 0.01 . 1 . . . . . . . . 4124 1 12 . 1 1 8 8 GLU N N 15 119.3 0.1 . 1 . . . . . . . . 4124 1 13 . 1 1 9 9 VAL H H 1 8.52 0.01 . 1 . . . . . . . . 4124 1 14 . 1 1 9 9 VAL N N 15 116.2 0.1 . 1 . . . . . . . . 4124 1 15 . 1 1 10 10 GLU H H 1 7.68 0.01 . 1 . . . . . . . . 4124 1 16 . 1 1 10 10 GLU N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 17 . 1 1 11 11 LEU H H 1 8.78 0.01 . 1 . . . . . . . . 4124 1 18 . 1 1 11 11 LEU N N 15 126.1 0.1 . 1 . . . . . . . . 4124 1 19 . 1 1 12 12 ALA H H 1 8.45 0.01 . 1 . . . . . . . . 4124 1 20 . 1 1 12 12 ALA N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 21 . 1 1 13 13 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4124 1 22 . 1 1 13 13 LYS N N 15 120.2 0.1 . 1 . . . . . . . . 4124 1 23 . 1 1 14 14 ASN H H 1 8.05 0.01 . 1 . . . . . . . . 4124 1 24 . 1 1 14 14 ASN N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 25 . 1 1 15 15 ASP H H 1 9.30 0.01 . 1 . . . . . . . . 4124 1 26 . 1 1 15 15 ASP N N 15 127.0 0.1 . 1 . . . . . . . . 4124 1 27 . 1 1 16 16 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 28 . 1 1 16 16 ASN N N 15 110.1 0.1 . 1 . . . . . . . . 4124 1 29 . 1 1 17 17 SER H H 1 7.85 0.01 . 1 . . . . . . . . 4124 1 30 . 1 1 17 17 SER N N 15 112.9 0.1 . 1 . . . . . . . . 4124 1 31 . 1 1 19 19 GLY H H 1 9.24 0.01 . 1 . . . . . . . . 4124 1 32 . 1 1 19 19 GLY N N 15 107.9 0.1 . 1 . . . . . . . . 4124 1 33 . 1 1 20 20 ILE H H 1 7.89 0.01 . 1 . . . . . . . . 4124 1 34 . 1 1 20 20 ILE N N 15 117.1 0.1 . 1 . . . . . . . . 4124 1 35 . 1 1 21 21 SER H H 1 8.65 0.01 . 1 . . . . . . . . 4124 1 36 . 1 1 21 21 SER N N 15 117.9 0.1 . 1 . . . . . . . . 4124 1 37 . 1 1 22 22 VAL H H 1 9.28 0.01 . 1 . . . . . . . . 4124 1 38 . 1 1 22 22 VAL N N 15 118.6 0.1 . 1 . . . . . . . . 4124 1 39 . 1 1 23 23 THR H H 1 9.18 0.01 . 1 . . . . . . . . 4124 1 40 . 1 1 23 23 THR N N 15 115.4 0.1 . 1 . . . . . . . . 4124 1 41 . 1 1 24 24 GLY H H 1 8.84 0.01 . 1 . . . . . . . . 4124 1 42 . 1 1 24 24 GLY N N 15 111.4 0.1 . 1 . . . . . . . . 4124 1 43 . 1 1 26 26 VAL H H 1 8.46 0.01 . 1 . . . . . . . . 4124 1 44 . 1 1 26 26 VAL N N 15 117.0 0.1 . 1 . . . . . . . . 4124 1 45 . 1 1 27 27 ASN H H 1 9.09 0.01 . 1 . . . . . . . . 4124 1 46 . 1 1 27 27 ASN N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 47 . 1 1 28 28 THR H H 1 7.65 0.01 . 1 . . . . . . . . 4124 1 48 . 1 1 28 28 THR N N 15 111.4 0.1 . 1 . . . . . . . . 4124 1 49 . 1 1 29 29 SER H H 1 8.61 0.01 . 1 . . . . . . . . 4124 1 50 . 1 1 29 29 SER N N 15 113.6 0.1 . 1 . . . . . . . . 4124 1 51 . 1 1 30 30 VAL H H 1 7.51 0.01 . 1 . . . . . . . . 4124 1 52 . 1 1 30 30 VAL N N 15 118.2 0.1 . 1 . . . . . . . . 4124 1 53 . 1 1 31 31 ARG H H 1 8.60 0.01 . 1 . . . . . . . . 4124 1 54 . 1 1 31 31 ARG N N 15 125.7 0.1 . 1 . . . . . . . . 4124 1 55 . 1 1 33 33 GLY H H 1 8.50 0.01 . 1 . . . . . . . . 4124 1 56 . 1 1 33 33 GLY N N 15 108.9 0.1 . 1 . . . . . . . . 4124 1 57 . 1 1 34 34 GLY H H 1 7.64 0.01 . 1 . . . . . . . . 4124 1 58 . 1 1 34 34 GLY N N 15 104.6 0.1 . 1 . . . . . . . . 4124 1 59 . 1 1 35 35 ILE H H 1 8.35 0.01 . 1 . . . . . . . . 4124 1 60 . 1 1 35 35 ILE N N 15 118.9 0.1 . 1 . . . . . . . . 4124 1 61 . 1 1 36 36 TYR H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 62 . 1 1 36 36 TYR N N 15 123.6 0.1 . 1 . . . . . . . . 4124 1 63 . 1 1 37 37 VAL H H 1 9.11 0.01 . 1 . . . . . . . . 4124 1 64 . 1 1 37 37 VAL N N 15 120.4 0.1 . 1 . . . . . . . . 4124 1 65 . 1 1 38 38 LYS H H 1 9.59 0.01 . 1 . . . . . . . . 4124 1 66 . 1 1 38 38 LYS N N 15 135.4 0.1 . 1 . . . . . . . . 4124 1 67 . 1 1 39 39 ALA H H 1 7.61 0.01 . 1 . . . . . . . . 4124 1 68 . 1 1 39 39 ALA N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 69 . 1 1 40 40 VAL H H 1 8.78 0.01 . 1 . . . . . . . . 4124 1 70 . 1 1 40 40 VAL N N 15 121.4 0.1 . 1 . . . . . . . . 4124 1 71 . 1 1 41 41 ILE H H 1 7.80 0.01 . 1 . . . . . . . . 4124 1 72 . 1 1 41 41 ILE N N 15 128.9 0.1 . 1 . . . . . . . . 4124 1 73 . 1 1 43 43 GLN H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 74 . 1 1 43 43 GLN N N 15 117.1 0.1 . 1 . . . . . . . . 4124 1 75 . 1 1 44 44 GLY H H 1 7.76 0.01 . 1 . . . . . . . . 4124 1 76 . 1 1 44 44 GLY N N 15 106.4 0.1 . 1 . . . . . . . . 4124 1 77 . 1 1 45 45 ALA H H 1 9.11 0.01 . 1 . . . . . . . . 4124 1 78 . 1 1 45 45 ALA N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 79 . 1 1 46 46 ALA H H 1 8.01 0.01 . 1 . . . . . . . . 4124 1 80 . 1 1 46 46 ALA N N 15 119.7 0.1 . 1 . . . . . . . . 4124 1 81 . 1 1 47 47 GLU H H 1 9.50 0.01 . 1 . . . . . . . . 4124 1 82 . 1 1 47 47 GLU N N 15 124.8 0.1 . 1 . . . . . . . . 4124 1 83 . 1 1 48 48 SER H H 1 8.03 0.01 . 1 . . . . . . . . 4124 1 84 . 1 1 48 48 SER N N 15 113.9 0.1 . 1 . . . . . . . . 4124 1 85 . 1 1 49 49 ASP H H 1 7.62 0.01 . 1 . . . . . . . . 4124 1 86 . 1 1 49 49 ASP N N 15 120.1 0.1 . 1 . . . . . . . . 4124 1 87 . 1 1 50 50 GLY H H 1 7.33 0.01 . 1 . . . . . . . . 4124 1 88 . 1 1 50 50 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 4124 1 89 . 1 1 51 51 ARG H H 1 7.88 0.01 . 1 . . . . . . . . 4124 1 90 . 1 1 51 51 ARG N N 15 117.6 0.1 . 1 . . . . . . . . 4124 1 91 . 1 1 52 52 ILE H H 1 8.31 0.01 . 1 . . . . . . . . 4124 1 92 . 1 1 52 52 ILE N N 15 120.7 0.1 . 1 . . . . . . . . 4124 1 93 . 1 1 53 53 HIS H H 1 9.09 0.01 . 1 . . . . . . . . 4124 1 94 . 1 1 53 53 HIS N N 15 123.5 0.1 . 1 . . . . . . . . 4124 1 95 . 1 1 54 54 LYS H H 1 8.66 0.01 . 1 . . . . . . . . 4124 1 96 . 1 1 54 54 LYS N N 15 120.8 0.1 . 1 . . . . . . . . 4124 1 97 . 1 1 55 55 GLY H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 98 . 1 1 55 55 GLY N N 15 115.1 0.1 . 1 . . . . . . . . 4124 1 99 . 1 1 56 56 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 4124 1 100 . 1 1 56 56 ASP N N 15 122.3 0.1 . 1 . . . . . . . . 4124 1 101 . 1 1 57 57 ARG H H 1 8.98 0.01 . 1 . . . . . . . . 4124 1 102 . 1 1 57 57 ARG N N 15 122.9 0.1 . 1 . . . . . . . . 4124 1 103 . 1 1 58 58 VAL H H 1 8.93 0.01 . 1 . . . . . . . . 4124 1 104 . 1 1 58 58 VAL N N 15 126.4 0.1 . 1 . . . . . . . . 4124 1 105 . 1 1 59 59 LEU H H 1 9.24 0.01 . 1 . . . . . . . . 4124 1 106 . 1 1 59 59 LEU N N 15 127.3 0.1 . 1 . . . . . . . . 4124 1 107 . 1 1 60 60 ALA H H 1 7.69 0.01 . 1 . . . . . . . . 4124 1 108 . 1 1 60 60 ALA N N 15 118.9 0.1 . 1 . . . . . . . . 4124 1 109 . 1 1 61 61 VAL H H 1 8.35 0.01 . 1 . . . . . . . . 4124 1 110 . 1 1 61 61 VAL N N 15 119.8 0.1 . 1 . . . . . . . . 4124 1 111 . 1 1 62 62 ASN H H 1 10.37 0.01 . 1 . . . . . . . . 4124 1 112 . 1 1 62 62 ASN N N 15 129.2 0.1 . 1 . . . . . . . . 4124 1 113 . 1 1 63 63 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 4124 1 114 . 1 1 63 63 GLY N N 15 103.2 0.1 . 1 . . . . . . . . 4124 1 115 . 1 1 64 64 VAL H H 1 8.01 0.01 . 1 . . . . . . . . 4124 1 116 . 1 1 64 64 VAL N N 15 123.9 0.1 . 1 . . . . . . . . 4124 1 117 . 1 1 65 65 SER H H 1 8.67 0.01 . 1 . . . . . . . . 4124 1 118 . 1 1 65 65 SER N N 15 121.4 0.1 . 1 . . . . . . . . 4124 1 119 . 1 1 66 66 LEU H H 1 8.13 0.01 . 1 . . . . . . . . 4124 1 120 . 1 1 66 66 LEU N N 15 125.1 0.1 . 1 . . . . . . . . 4124 1 121 . 1 1 67 67 GLU H H 1 8.21 0.01 . 1 . . . . . . . . 4124 1 122 . 1 1 67 67 GLU N N 15 122.9 0.1 . 1 . . . . . . . . 4124 1 123 . 1 1 68 68 GLY H H 1 9.13 0.01 . 1 . . . . . . . . 4124 1 124 . 1 1 68 68 GLY N N 15 116.1 0.1 . 1 . . . . . . . . 4124 1 125 . 1 1 69 69 ALA H H 1 7.92 0.01 . 1 . . . . . . . . 4124 1 126 . 1 1 69 69 ALA N N 15 122.6 0.1 . 1 . . . . . . . . 4124 1 127 . 1 1 70 70 THR H H 1 8.32 0.01 . 1 . . . . . . . . 4124 1 128 . 1 1 70 70 THR N N 15 112.6 0.1 . 1 . . . . . . . . 4124 1 129 . 1 1 71 71 HIS H H 1 9.17 0.01 . 1 . . . . . . . . 4124 1 130 . 1 1 71 71 HIS N N 15 121.7 0.1 . 1 . . . . . . . . 4124 1 131 . 1 1 72 72 LYS H H 1 8.73 0.01 . 1 . . . . . . . . 4124 1 132 . 1 1 72 72 LYS N N 15 115.8 0.1 . 1 . . . . . . . . 4124 1 133 . 1 1 73 73 GLN H H 1 7.57 0.01 . 1 . . . . . . . . 4124 1 134 . 1 1 73 73 GLN N N 15 117.3 0.1 . 1 . . . . . . . . 4124 1 135 . 1 1 74 74 ALA H H 1 8.50 0.01 . 1 . . . . . . . . 4124 1 136 . 1 1 74 74 ALA N N 15 123.2 0.1 . 1 . . . . . . . . 4124 1 137 . 1 1 75 75 VAL H H 1 8.28 0.01 . 1 . . . . . . . . 4124 1 138 . 1 1 75 75 VAL N N 15 118.2 0.1 . 1 . . . . . . . . 4124 1 139 . 1 1 76 76 GLU H H 1 8.22 0.01 . 1 . . . . . . . . 4124 1 140 . 1 1 76 76 GLU N N 15 119.8 0.1 . 1 . . . . . . . . 4124 1 141 . 1 1 77 77 THR H H 1 7.99 0.01 . 1 . . . . . . . . 4124 1 142 . 1 1 77 77 THR N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 143 . 1 1 78 78 LEU H H 1 8.03 0.01 . 1 . . . . . . . . 4124 1 144 . 1 1 78 78 LEU N N 15 120.3 0.1 . 1 . . . . . . . . 4124 1 145 . 1 1 80 80 ASN H H 1 8.00 0.01 . 1 . . . . . . . . 4124 1 146 . 1 1 80 80 ASN N N 15 120.7 0.1 . 1 . . . . . . . . 4124 1 147 . 1 1 81 81 THR H H 1 7.56 0.01 . 1 . . . . . . . . 4124 1 148 . 1 1 81 81 THR N N 15 110.1 0.1 . 1 . . . . . . . . 4124 1 149 . 1 1 82 82 GLY H H 1 8.37 0.01 . 1 . . . . . . . . 4124 1 150 . 1 1 82 82 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 4124 1 151 . 1 1 83 83 GLN H H 1 8.16 0.01 . 1 . . . . . . . . 4124 1 152 . 1 1 83 83 GLN N N 15 116.7 0.1 . 1 . . . . . . . . 4124 1 153 . 1 1 84 84 VAL H H 1 7.71 0.01 . 1 . . . . . . . . 4124 1 154 . 1 1 84 84 VAL N N 15 116.4 0.1 . 1 . . . . . . . . 4124 1 155 . 1 1 85 85 VAL H H 1 9.01 0.01 . 1 . . . . . . . . 4124 1 156 . 1 1 85 85 VAL N N 15 128.6 0.1 . 1 . . . . . . . . 4124 1 157 . 1 1 86 86 HIS H H 1 8.71 0.01 . 1 . . . . . . . . 4124 1 158 . 1 1 86 86 HIS N N 15 126.1 0.1 . 1 . . . . . . . . 4124 1 159 . 1 1 87 87 LEU H H 1 8.99 0.01 . 1 . . . . . . . . 4124 1 160 . 1 1 87 87 LEU N N 15 126.7 0.1 . 1 . . . . . . . . 4124 1 161 . 1 1 88 88 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 4124 1 162 . 1 1 88 88 LEU N N 15 124.6 0.1 . 1 . . . . . . . . 4124 1 163 . 1 1 89 89 LEU H H 1 8.93 0.01 . 1 . . . . . . . . 4124 1 164 . 1 1 89 89 LEU N N 15 127.6 0.1 . 1 . . . . . . . . 4124 1 165 . 1 1 90 90 GLU H H 1 8.84 0.01 . 1 . . . . . . . . 4124 1 166 . 1 1 90 90 GLU N N 15 119.2 0.1 . 1 . . . . . . . . 4124 1 167 . 1 1 91 91 LYS H H 1 9.35 0.01 . 1 . . . . . . . . 4124 1 168 . 1 1 91 91 LYS N N 15 129.5 0.1 . 1 . . . . . . . . 4124 1 169 . 1 1 92 92 GLY H H 1 9.63 0.01 . 1 . . . . . . . . 4124 1 170 . 1 1 92 92 GLY N N 15 117.6 0.1 . 1 . . . . . . . . 4124 1 171 . 1 1 93 93 GLN H H 1 8.27 0.01 . 1 . . . . . . . . 4124 1 172 . 1 1 93 93 GLN N N 15 117.0 0.1 . 1 . . . . . . . . 4124 1 173 . 1 1 94 94 SER H H 1 8.41 0.01 . 1 . . . . . . . . 4124 1 174 . 1 1 94 94 SER N N 15 118.6 0.1 . 1 . . . . . . . . 4124 1 175 . 1 1 96 96 THR H H 1 7.74 0.01 . 1 . . . . . . . . 4124 1 176 . 1 1 96 96 THR N N 15 119.5 0.1 . 1 . . . . . . . . 4124 1 stop_ save_