################################### # 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_TR2C_chem_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode TR2C_chem_shift _Assigned_chem_shift_list.Entry_ID 6789 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 isotropic 6789 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 3 3 ASP H H 1 8.55 0.01 . . . . . . 78 ASP H . 6789 1 2 . 1 1 3 3 ASP N N 15 121.5 0.1 . . . . . . 78 ASP N . 6789 1 3 . 1 1 4 4 THR H H 1 8.00 0.01 . . . . . . 79 THR H . 6789 1 4 . 1 1 4 4 THR N N 15 112.6 0.1 . . . . . . 79 THR N . 6789 1 5 . 1 1 5 5 ASP H H 1 8.27 0.01 . . . . . . 80 ASP H . 6789 1 6 . 1 1 5 5 ASP N N 15 122.3 0.1 . . . . . . 80 ASP N . 6789 1 7 . 1 1 6 6 SER H H 1 8.30 0.01 . . . . . . 81 SER H . 6789 1 8 . 1 1 6 6 SER N N 15 116.1 0.1 . . . . . . 81 SER N . 6789 1 9 . 1 1 7 7 GLU H H 1 8.48 0.01 . . . . . . 82 GLU H . 6789 1 10 . 1 1 7 7 GLU N N 15 122.0 0.1 . . . . . . 82 GLU N . 6789 1 11 . 1 1 8 8 GLU H H 1 8.21 0.01 . . . . . . 83 GLU H . 6789 1 12 . 1 1 8 8 GLU N N 15 118.1 0.1 . . . . . . 83 GLU N . 6789 1 13 . 1 1 9 9 GLU H H 1 7.92 0.01 . . . . . . 84 GLU H . 6789 1 14 . 1 1 9 9 GLU N N 15 119.0 0.1 . . . . . . 84 GLU N . 6789 1 15 . 1 1 10 10 ILE H H 1 7.93 0.01 . . . . . . 85 ILE H . 6789 1 16 . 1 1 10 10 ILE N N 15 120.1 0.1 . . . . . . 85 ILE N . 6789 1 17 . 1 1 11 11 ARG H H 1 8.31 0.01 . . . . . . 86 ARG H . 6789 1 18 . 1 1 11 11 ARG N N 15 119.1 0.1 . . . . . . 86 ARG N . 6789 1 19 . 1 1 12 12 GLU H H 1 8.27 0.01 . . . . . . 87 GLU H . 6789 1 20 . 1 1 12 12 GLU N N 15 116.6 0.1 . . . . . . 87 GLU N . 6789 1 21 . 1 1 13 13 ALA H H 1 7.52 0.01 . . . . . . 88 ALA H . 6789 1 22 . 1 1 13 13 ALA N N 15 121.4 0.1 . . . . . . 88 ALA N . 6789 1 23 . 1 1 14 14 PHE H H 1 7.52 0.01 . . . . . . 89 PHE H . 6789 1 24 . 1 1 14 14 PHE N N 15 114.3 0.1 . . . . . . 89 PHE N . 6789 1 25 . 1 1 15 15 ARG H H 1 8.13 0.01 . . . . . . 90 ARG H . 6789 1 26 . 1 1 15 15 ARG N N 15 117.8 0.1 . . . . . . 90 ARG N . 6789 1 27 . 1 1 16 16 VAL H H 1 7.13 0.01 . . . . . . 91 VAL H . 6789 1 28 . 1 1 16 16 VAL N N 15 116.7 0.1 . . . . . . 91 VAL N . 6789 1 29 . 1 1 17 17 PHE H H 1 7.31 0.01 . . . . . . 92 PHE H . 6789 1 30 . 1 1 17 17 PHE N N 15 115.9 0.1 . . . . . . 92 PHE N . 6789 1 31 . 1 1 18 18 ASP H H 1 7.80 0.01 . . . . . . 93 ASP H . 6789 1 32 . 1 1 18 18 ASP N N 15 121.2 0.1 . . . . . . 93 ASP N . 6789 1 33 . 1 1 19 19 LYS H H 1 8.25 0.01 . . . . . . 94 LYS H . 6789 1 34 . 1 1 19 19 LYS N N 15 124.5 0.1 . . . . . . 94 LYS N . 6789 1 35 . 1 1 20 20 ASP H H 1 8.59 0.01 . . . . . . 95 ASP H . 6789 1 36 . 1 1 20 20 ASP N N 15 116.6 0.1 . . . . . . 95 ASP N . 6789 1 37 . 1 1 21 21 GLY H H 1 8.01 0.01 . . . . . . 96 GLY H . 6789 1 38 . 1 1 21 21 GLY N N 15 109.8 0.1 . . . . . . 96 GLY N . 6789 1 39 . 1 1 22 22 ASN H H 1 9.03 0.01 . . . . . . 97 ASN H . 6789 1 40 . 1 1 22 22 ASN N N 15 118.6 0.1 . . . . . . 97 ASN N . 6789 1 41 . 1 1 23 23 GLY H H 1 9.93 0.01 . . . . . . 98 GLY H . 6789 1 42 . 1 1 23 23 GLY N N 15 109.8 0.1 . . . . . . 98 GLY N . 6789 1 43 . 1 1 24 24 TYR H H 1 7.69 0.01 . . . . . . 99 TYR H . 6789 1 44 . 1 1 24 24 TYR N N 15 117.8 0.1 . . . . . . 99 TYR N . 6789 1 45 . 1 1 25 25 ILE H H 1 8.63 0.01 . . . . . . 100 ILE H . 6789 1 46 . 1 1 25 25 ILE N N 15 113.5 0.1 . . . . . . 100 ILE N . 6789 1 47 . 1 1 26 26 SER H H 1 8.66 0.01 . . . . . . 101 SER H . 6789 1 48 . 1 1 26 26 SER N N 15 117.3 0.1 . . . . . . 101 SER N . 6789 1 49 . 1 1 27 27 ALA H H 1 8.88 0.01 . . . . . . 102 ALA H . 6789 1 50 . 1 1 27 27 ALA N N 15 125.3 0.1 . . . . . . 102 ALA N . 6789 1 51 . 1 1 28 28 ALA H H 1 8.28 0.01 . . . . . . 103 ALA H . 6789 1 52 . 1 1 28 28 ALA N N 15 118.5 0.1 . . . . . . 103 ALA N . 6789 1 53 . 1 1 29 29 GLU H H 1 7.71 0.01 . . . . . . 104 GLU H . 6789 1 54 . 1 1 29 29 GLU N N 15 118.5 0.1 . . . . . . 104 GLU N . 6789 1 55 . 1 1 30 30 LEU H H 1 8.21 0.01 . . . . . . 105 LEU H . 6789 1 56 . 1 1 30 30 LEU N N 15 121.3 0.1 . . . . . . 105 LEU N . 6789 1 57 . 1 1 31 31 ARG H H 1 8.12 0.01 . . . . . . 106 ARG H . 6789 1 58 . 1 1 31 31 ARG N N 15 117.2 0.1 . . . . . . 106 ARG N . 6789 1 59 . 1 1 32 32 HIS H H 1 7.64 0.01 . . . . . . 107 HIS H . 6789 1 60 . 1 1 32 32 HIS N N 15 117.7 0.1 . . . . . . 107 HIS N . 6789 1 61 . 1 1 33 33 VAL H H 1 8.08 0.01 . . . . . . 108 VAL H . 6789 1 62 . 1 1 33 33 VAL N N 15 119.8 0.1 . . . . . . 108 VAL N . 6789 1 63 . 1 1 34 34 MET H H 1 8.09 0.01 . . . . . . 109 MET H . 6789 1 64 . 1 1 34 34 MET N N 15 115.5 0.1 . . . . . . 109 MET N . 6789 1 65 . 1 1 35 35 THR H H 1 7.88 0.01 . . . . . . 110 THR H . 6789 1 66 . 1 1 35 35 THR N N 15 111.8 0.1 . . . . . . 110 THR N . 6789 1 67 . 1 1 36 36 ASN H H 1 7.77 0.01 . . . . . . 111 ASN H . 6789 1 68 . 1 1 36 36 ASN N N 15 120.5 0.1 . . . . . . 111 ASN N . 6789 1 69 . 1 1 37 37 LEU H H 1 7.75 0.01 . . . . . . 112 LEU H . 6789 1 70 . 1 1 37 37 LEU N N 15 119.3 0.1 . . . . . . 112 LEU N . 6789 1 71 . 1 1 38 38 GLY H H 1 8.13 0.01 . . . . . . 113 GLY H . 6789 1 72 . 1 1 38 38 GLY N N 15 107.8 0.1 . . . . . . 113 GLY N . 6789 1 73 . 1 1 39 39 GLU H H 1 8.00 0.01 . . . . . . 114 GLU H . 6789 1 74 . 1 1 39 39 GLU N N 15 119.3 0.1 . . . . . . 114 GLU N . 6789 1 75 . 1 1 40 40 LYS H H 1 8.35 0.01 . . . . . . 115 LYS H . 6789 1 76 . 1 1 40 40 LYS N N 15 121.0 0.1 . . . . . . 115 LYS N . 6789 1 77 . 1 1 41 41 LEU H H 1 7.68 0.01 . . . . . . 116 LEU H . 6789 1 78 . 1 1 41 41 LEU N N 15 121.6 0.1 . . . . . . 116 LEU N . 6789 1 79 . 1 1 42 42 THR H H 1 8.81 0.01 . . . . . . 117 THR H . 6789 1 80 . 1 1 42 42 THR N N 15 113.4 0.1 . . . . . . 117 THR N . 6789 1 81 . 1 1 43 43 ASP H H 1 8.80 0.01 . . . . . . 118 ASP H . 6789 1 82 . 1 1 43 43 ASP N N 15 120.9 0.1 . . . . . . 118 ASP N . 6789 1 83 . 1 1 44 44 GLU H H 1 8.54 0.01 . . . . . . 119 GLU H . 6789 1 84 . 1 1 44 44 GLU N N 15 117.9 0.1 . . . . . . 119 GLU N . 6789 1 85 . 1 1 45 45 GLU H H 1 7.76 0.01 . . . . . . 120 GLU H . 6789 1 86 . 1 1 45 45 GLU N N 15 120.5 0.1 . . . . . . 120 GLU N . 6789 1 87 . 1 1 46 46 VAL H H 1 8.21 0.01 . . . . . . 121 VAL H . 6789 1 88 . 1 1 46 46 VAL N N 15 120.5 0.1 . . . . . . 121 VAL N . 6789 1 89 . 1 1 47 47 ASP H H 1 8.37 0.01 . . . . . . 122 ASP H . 6789 1 90 . 1 1 47 47 ASP N N 15 119.1 0.1 . . . . . . 122 ASP N . 6789 1 91 . 1 1 48 48 GLU H H 1 7.84 0.01 . . . . . . 123 GLU H . 6789 1 92 . 1 1 48 48 GLU N N 15 119.3 0.1 . . . . . . 123 GLU N . 6789 1 93 . 1 1 49 49 MET H H 1 7.92 0.01 . . . . . . 124 MET H . 6789 1 94 . 1 1 49 49 MET N N 15 119.2 0.1 . . . . . . 124 MET N . 6789 1 95 . 1 1 50 50 ILE H H 1 8.36 0.01 . . . . . . 125 ILE H . 6789 1 96 . 1 1 50 50 ILE N N 15 118.5 0.1 . . . . . . 125 ILE N . 6789 1 97 . 1 1 51 51 ARG H H 1 7.86 0.01 . . . . . . 126 ARG H . 6789 1 98 . 1 1 51 51 ARG N N 15 118.9 0.1 . . . . . . 126 ARG N . 6789 1 99 . 1 1 52 52 GLU H H 1 7.81 0.01 . . . . . . 127 GLU H . 6789 1 100 . 1 1 52 52 GLU N N 15 116.6 0.1 . . . . . . 127 GLU N . 6789 1 101 . 1 1 53 53 ALA H H 1 7.64 0.01 . . . . . . 128 ALA H . 6789 1 102 . 1 1 53 53 ALA N N 15 121.4 0.1 . . . . . . 128 ALA N . 6789 1 103 . 1 1 54 54 ASP H H 1 8.19 0.01 . . . . . . 129 ASP H . 6789 1 104 . 1 1 54 54 ASP N N 15 119.1 0.1 . . . . . . 129 ASP N . 6789 1 105 . 1 1 55 55 ILE H H 1 7.85 0.01 . . . . . . 130 ILE H . 6789 1 106 . 1 1 55 55 ILE N N 15 120.5 0.1 . . . . . . 130 ILE N . 6789 1 107 . 1 1 56 56 ASP H H 1 8.54 0.01 . . . . . . 131 ASP H . 6789 1 108 . 1 1 56 56 ASP N N 15 122.9 0.1 . . . . . . 131 ASP N . 6789 1 109 . 1 1 57 57 GLY H H 1 8.27 0.01 . . . . . . 132 GLY H . 6789 1 110 . 1 1 57 57 GLY N N 15 108.0 0.1 . . . . . . 132 GLY N . 6789 1 111 . 1 1 58 58 ASP H H 1 8.29 0.01 . . . . . . 133 ASP H . 6789 1 112 . 1 1 58 58 ASP N N 15 119.2 0.1 . . . . . . 133 ASP N . 6789 1 113 . 1 1 59 59 GLY H H 1 8.60 0.01 . . . . . . 134 GLY H . 6789 1 114 . 1 1 59 59 GLY N N 15 109.6 0.1 . . . . . . 134 GLY N . 6789 1 115 . 1 1 60 60 GLN H H 1 8.23 0.01 . . . . . . 135 GLN H . 6789 1 116 . 1 1 60 60 GLN N N 15 119.5 0.1 . . . . . . 135 GLN N . 6789 1 117 . 1 1 61 61 VAL H H 1 9.26 0.01 . . . . . . 136 VAL H . 6789 1 118 . 1 1 61 61 VAL N N 15 119.6 0.1 . . . . . . 136 VAL N . 6789 1 119 . 1 1 62 62 ASN H H 1 8.62 0.01 . . . . . . 137 ASN H . 6789 1 120 . 1 1 62 62 ASN N N 15 124.9 0.1 . . . . . . 137 ASN N . 6789 1 121 . 1 1 63 63 TYR H H 1 7.64 0.01 . . . . . . 138 TYR H . 6789 1 122 . 1 1 63 63 TYR N N 15 122.9 0.1 . . . . . . 138 TYR N . 6789 1 123 . 1 1 64 64 GLU H H 1 8.10 0.01 . . . . . . 139 GLU H . 6789 1 124 . 1 1 64 64 GLU N N 15 125.3 0.1 . . . . . . 139 GLU N . 6789 1 125 . 1 1 65 65 GLN H H 1 7.77 0.01 . . . . . . 140 GLN H . 6789 1 126 . 1 1 65 65 GLN N N 15 117.7 0.1 . . . . . . 140 GLN N . 6789 1 127 . 1 1 66 66 PHE H H 1 7.59 0.01 . . . . . . 141 PHE H . 6789 1 128 . 1 1 66 66 PHE N N 15 119.4 0.1 . . . . . . 141 PHE N . 6789 1 129 . 1 1 67 67 VAL H H 1 8.26 0.01 . . . . . . 142 VAL H . 6789 1 130 . 1 1 67 67 VAL N N 15 119.2 0.1 . . . . . . 142 VAL N . 6789 1 131 . 1 1 68 68 GLN H H 1 7.82 0.01 . . . . . . 143 GLN H . 6789 1 132 . 1 1 68 68 GLN N N 15 117.9 0.1 . . . . . . 143 GLN N . 6789 1 133 . 1 1 69 69 MET H H 1 7.78 0.01 . . . . . . 144 MET H . 6789 1 134 . 1 1 69 69 MET N N 15 118.1 0.1 . . . . . . 144 MET N . 6789 1 135 . 1 1 70 70 MET H H 1 7.94 0.01 . . . . . . 145 MET H . 6789 1 136 . 1 1 70 70 MET N N 15 116.4 0.1 . . . . . . 145 MET N . 6789 1 137 . 1 1 71 71 THR H H 1 7.66 0.01 . . . . . . 146 THR H . 6789 1 138 . 1 1 71 71 THR N N 15 110.3 0.1 . . . . . . 146 THR N . 6789 1 139 . 1 1 72 72 ALA H H 1 7.58 0.01 . . . . . . 147 ALA H . 6789 1 140 . 1 1 72 72 ALA N N 15 125.4 0.1 . . . . . . 147 ALA N . 6789 1 141 . 1 1 73 73 LYS H H 1 7.63 0.01 . . . . . . 148 LYS H . 6789 1 142 . 1 1 73 73 LYS N N 15 125.0 0.1 . . . . . . 148 LYS N . 6789 1 stop_ save_