################################### # 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 5858 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_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 . _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 15N-HSQC 1 $sample_1 . 5858 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 4 4 TYR N N 15 126.9 . . . . . . . . . . . 5858 1 2 . 1 1 4 4 TYR H H 1 8.83 . . . . . . . . . . . 5858 1 3 . 1 1 5 5 THR N N 15 118.6 . . . . . . . . . . . 5858 1 4 . 1 1 5 5 THR H H 1 8.58 . . . . . . . . . . . 5858 1 5 . 1 1 6 6 VAL N N 15 129.9 . . . . . . . . . . . 5858 1 6 . 1 1 6 6 VAL H H 1 9.36 . . . . . . . . . . . 5858 1 7 . 1 1 7 7 LYS N N 15 126.5 . . . . . . . . . . . 5858 1 8 . 1 1 7 7 LYS H H 1 9.06 . . . . . . . . . . . 5858 1 9 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 1 10 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 1 11 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 1 12 . 1 1 9 9 GLY H H 1 7.67 . . . . . . . . . . . 5858 1 13 . 1 1 10 10 SER N N 15 119.6 . . . . . . . . . . . 5858 1 14 . 1 1 10 10 SER H H 1 8.67 . . . . . . . . . . . 5858 1 15 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 1 16 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 1 17 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 1 18 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 1 19 . 1 1 15 15 LEU N N 15 124.9 . . . . . . . . . . . 5858 1 20 . 1 1 15 15 LEU H H 1 8.38 . . . . . . . . . . . 5858 1 21 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 1 22 . 1 1 16 16 VAL H H 1 7.48 . . . . . . . . . . . 5858 1 23 . 1 1 17 17 PHE N N 15 120.0 . . . . . . . . . . . 5858 1 24 . 1 1 17 17 PHE H H 1 8.64 . . . . . . . . . . . 5858 1 25 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 1 26 . 1 1 18 18 GLU H H 1 9.02 . . . . . . . . . . . 5858 1 27 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 1 28 . 1 1 20 20 ALA H H 1 8.15 . . . . . . . . . . . 5858 1 29 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 1 30 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 1 31 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 1 32 . 1 1 22 22 LEU H H 1 7.78 . . . . . . . . . . . 5858 1 33 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 1 34 . 1 1 23 23 THR H H 1 8.22 . . . . . . . . . . . 5858 1 35 . 1 1 24 24 ILE N N 15 120.9 . . . . . . . . . . . 5858 1 36 . 1 1 24 24 ILE H H 1 8.92 . . . . . . . . . . . 5858 1 37 . 1 1 25 25 LYS N N 15 119.8 . . . . . . . . . . . 5858 1 38 . 1 1 25 25 LYS H H 1 9.03 . . . . . . . . . . . 5858 1 39 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 1 40 . 1 1 27 27 GLY H H 1 7.11 . . . . . . . . . . . 5858 1 41 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 1 42 . 1 1 28 28 ASP H H 1 7.89 . . . . . . . . . . . 5858 1 43 . 1 1 29 29 THR N N 15 114.9 . . . . . . . . . . . 5858 1 44 . 1 1 29 29 THR H H 1 8.73 . . . . . . . . . . . 5858 1 45 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 1 46 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 1 47 . 1 1 31 31 GLU N N 15 128.7 . . . . . . . . . . . 5858 1 48 . 1 1 31 31 GLU H H 1 9.18 . . . . . . . . . . . 5858 1 49 . 1 1 32 32 PHE N N 15 126.1 . . . . . . . . . . . 5858 1 50 . 1 1 32 32 PHE H H 1 9.13 . . . . . . . . . . . 5858 1 51 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 1 52 . 1 1 33 33 LEU H H 1 8.96 . . . . . . . . . . . 5858 1 53 . 1 1 34 34 ASN N N 15 127.5 . . . . . . . . . . . 5858 1 54 . 1 1 34 34 ASN H H 1 9.33 . . . . . . . . . . . 5858 1 55 . 1 1 35 35 ASN N N 15 129.8 . . . . . . . . . . . 5858 1 56 . 1 1 35 35 ASN H H 1 8.80 . . . . . . . . . . . 5858 1 57 . 1 1 36 36 LYS N N 15 116.7 . . . . . . . . . . . 5858 1 58 . 1 1 36 36 LYS H H 1 8.11 . . . . . . . . . . . 5858 1 59 . 1 1 37 37 VAL N N 15 115.3 . . . . . . . . . . . 5858 1 60 . 1 1 37 37 VAL H H 1 8.92 . . . . . . . . . . . 5858 1 61 . 1 1 40 40 HIS N N 15 112.7 . . . . . . . . . . . 5858 1 62 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . . . . . 5858 1 63 . 1 1 41 41 ASN N N 15 123.1 . . . . . . . . . . . 5858 1 64 . 1 1 41 41 ASN H H 1 9.87 . . . . . . . . . . . 5858 1 65 . 1 1 42 42 VAL N N 15 109.4 . . . . . . . . . . . 5858 1 66 . 1 1 42 42 VAL H H 1 7.10 . . . . . . . . . . . 5858 1 67 . 1 1 43 43 VAL N N 15 128.1 . . . . . . . . . . . 5858 1 68 . 1 1 43 43 VAL H H 1 9.41 . . . . . . . . . . . 5858 1 69 . 1 1 44 44 PHE N N 15 125.6 . . . . . . . . . . . 5858 1 70 . 1 1 44 44 PHE H H 1 8.69 . . . . . . . . . . . 5858 1 71 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 1 72 . 1 1 45 45 ASP H H 1 8.41 . . . . . . . . . . . 5858 1 73 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 1 74 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 1 75 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 1 76 . 1 1 47 47 ALA H H 1 8.45 . . . . . . . . . . . 5858 1 77 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 1 78 . 1 1 48 48 LEU H H 1 8.66 . . . . . . . . . . . 5858 1 79 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 1 80 . 1 1 49 49 ASN H H 1 8.04 . . . . . . . . . . . 5858 1 81 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 1 82 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 1 83 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 1 84 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 1 85 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 1 86 . 1 1 53 53 SER H H 1 8.21 . . . . . . . . . . . 5858 1 87 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 1 88 . 1 1 56 56 LEU H H 1 8.13 . . . . . . . . . . . 5858 1 89 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 1 90 . 1 1 57 57 ALA H H 1 7.55 . . . . . . . . . . . 5858 1 91 . 1 1 58 58 LYS N N 15 120.6 . . . . . . . . . . . 5858 1 92 . 1 1 58 58 LYS H H 1 8.51 . . . . . . . . . . . 5858 1 93 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 1 94 . 1 1 59 59 SER H H 1 7.73 . . . . . . . . . . . 5858 1 95 . 1 1 60 60 LEU N N 15 120.9 . . . . . . . . . . . 5858 1 96 . 1 1 60 60 LEU H H 1 6.88 . . . . . . . . . . . 5858 1 97 . 1 1 61 61 SER N N 15 110.7 . . . . . . . . . . . 5858 1 98 . 1 1 61 61 SER H H 1 6.86 . . . . . . . . . . . 5858 1 99 . 1 1 62 62 HIS N N 15 122.8 . . . . . . . . . . . 5858 1 100 . 1 1 62 62 HIS H H 1 9.59 . . . . . . . . . . . 5858 1 101 . 1 1 63 63 LYS N N 15 122.5 . . . . . . . . . . . 5858 1 102 . 1 1 63 63 LYS H H 1 8.57 . . . . . . . . . . . 5858 1 103 . 1 1 64 64 GLN N N 15 120.1 . . . . . . . . . . . 5858 1 104 . 1 1 64 64 GLN H H 1 8.34 . . . . . . . . . . . 5858 1 105 . 1 1 65 65 LEU N N 15 121.1 . . . . . . . . . . . 5858 1 106 . 1 1 65 65 LEU H H 1 8.14 . . . . . . . . . . . 5858 1 107 . 1 1 66 66 LEU N N 15 125.1 . . . . . . . . . . . 5858 1 108 . 1 1 66 66 LEU H H 1 9.52 . . . . . . . . . . . 5858 1 109 . 1 1 67 67 MET N N 15 121.8 . . . . . . . . . . . 5858 1 110 . 1 1 67 67 MET H H 1 8.06 . . . . . . . . . . . 5858 1 111 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 1 112 . 1 1 68 68 SER H H 1 8.39 . . . . . . . . . . . 5858 1 113 . 1 1 70 70 GLY N N 15 112.9 . . . . . . . . . . . 5858 1 114 . 1 1 70 70 GLY H H 1 9.05 . . . . . . . . . . . 5858 1 115 . 1 1 71 71 GLN N N 15 120.0 . . . . . . . . . . . 5858 1 116 . 1 1 71 71 GLN H H 1 7.54 . . . . . . . . . . . 5858 1 117 . 1 1 72 72 SER N N 15 116.2 . . . . . . . . . . . 5858 1 118 . 1 1 72 72 SER H H 1 8.63 . . . . . . . . . . . 5858 1 119 . 1 1 73 73 THR N N 15 115.8 . . . . . . . . . . . 5858 1 120 . 1 1 73 73 THR H H 1 8.73 . . . . . . . . . . . 5858 1 121 . 1 1 75 75 THR N N 15 121.5 . . . . . . . . . . . 5858 1 122 . 1 1 75 75 THR H H 1 9.54 . . . . . . . . . . . 5858 1 123 . 1 1 76 76 THR N N 15 126.9 . . . . . . . . . . . 5858 1 124 . 1 1 76 76 THR H H 1 9.10 . . . . . . . . . . . 5858 1 125 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 1 126 . 1 1 77 77 PHE H H 1 9.20 . . . . . . . . . . . 5858 1 127 . 1 1 79 79 ALA N N 15 123.1 . . . . . . . . . . . 5858 1 128 . 1 1 79 79 ALA H H 1 8.81 . . . . . . . . . . . 5858 1 129 . 1 1 80 80 ASP N N 15 113.1 . . . . . . . . . . . 5858 1 130 . 1 1 80 80 ASP H H 1 8.00 . . . . . . . . . . . 5858 1 131 . 1 1 81 81 ALA N N 15 124.7 . . . . . . . . . . . 5858 1 132 . 1 1 81 81 ALA H H 1 7.59 . . . . . . . . . . . 5858 1 133 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 1 134 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 1 135 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 1 136 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 1 137 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 1 138 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 1 139 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 1 140 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 1 141 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 1 142 . 1 1 87 87 THR H H 1 8.61 . . . . . . . . . . . 5858 1 143 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 1 144 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 1 145 . 1 1 89 89 TYR N N 15 115.4 . . . . . . . . . . . 5858 1 146 . 1 1 89 89 TYR H H 1 8.92 . . . . . . . . . . . 5858 1 147 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 1 148 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 1 149 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 1 150 . 1 1 91 91 GLU H H 1 10.05 . . . . . . . . . . . 5858 1 151 . 1 1 93 93 HIS N N 15 115.9 . . . . . . . . . . . 5858 1 152 . 1 1 93 93 HIS H H 1 8.67 . . . . . . . . . . . 5858 1 153 . 1 1 94 94 ARG N N 15 129.4 . . . . . . . . . . . 5858 1 154 . 1 1 94 94 ARG H H 1 8.50 . . . . . . . . . . . 5858 1 155 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 1 156 . 1 1 96 96 ALA H H 1 7.58 . . . . . . . . . . . 5858 1 157 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 1 158 . 1 1 97 97 GLY H H 1 8.07 . . . . . . . . . . . 5858 1 159 . 1 1 98 98 MET N N 15 124.3 . . . . . . . . . . . 5858 1 160 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 1 161 . 1 1 99 99 VAL N N 15 125.8 . . . . . . . . . . . 5858 1 162 . 1 1 99 99 VAL H H 1 7.93 . . . . . . . . . . . 5858 1 163 . 1 1 100 100 GLY N N 15 118.2 . . . . . . . . . . . 5858 1 164 . 1 1 100 100 GLY H H 1 9.00 . . . . . . . . . . . 5858 1 165 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 1 166 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 1 167 . 1 1 102 102 ILE N N 15 127.6 . . . . . . . . . . . 5858 1 168 . 1 1 102 102 ILE H H 1 9.47 . . . . . . . . . . . 5858 1 169 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 1 170 . 1 1 103 103 THR H H 1 9.26 . . . . . . . . . . . 5858 1 171 . 1 1 104 104 VAL N N 15 128.6 . . . . . . . . . . . 5858 1 172 . 1 1 104 104 VAL H H 1 9.32 . . . . . . . . . . . 5858 1 173 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 1 174 . 1 1 105 105 ALA H H 1 9.26 . . . . . . . . . . . 5858 1 175 . 1 1 106 106 GLY N N 15 113.9 . . . . . . . . . . . 5858 1 176 . 1 1 106 106 GLY H H 1 7.78 . . . . . . . . . . . 5858 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 5858 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_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 . 5858 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 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 2 2 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 2 3 . 1 1 5 5 THR N N 15 118.6 . . . . . . . . . . . 5858 2 4 . 1 1 5 5 THR H H 1 8.59 . . . . . . . . . . . 5858 2 5 . 1 1 6 6 VAL N N 15 129.9 . . . . . . . . . . . 5858 2 6 . 1 1 6 6 VAL H H 1 9.36 . . . . . . . . . . . 5858 2 7 . 1 1 7 7 LYS N N 15 126.5 . . . . . . . . . . . 5858 2 8 . 1 1 7 7 LYS H H 1 9.06 . . . . . . . . . . . 5858 2 9 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 2 10 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 2 11 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 2 12 . 1 1 9 9 GLY H H 1 7.67 . . . . . . . . . . . 5858 2 13 . 1 1 10 10 SER N N 15 119.6 . . . . . . . . . . . 5858 2 14 . 1 1 10 10 SER H H 1 8.67 . . . . . . . . . . . 5858 2 15 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 2 16 . 1 1 11 11 ASP H H 1 9.48 . . . . . . . . . . . 5858 2 17 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 2 18 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 2 19 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 2 20 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 2 21 . 1 1 15 15 LEU N N 15 124.9 . . . . . . . . . . . 5858 2 22 . 1 1 15 15 LEU H H 1 8.38 . . . . . . . . . . . 5858 2 23 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 2 24 . 1 1 16 16 VAL H H 1 7.48 . . . . . . . . . . . 5858 2 25 . 1 1 17 17 PHE N N 15 120.0 . . . . . . . . . . . 5858 2 26 . 1 1 17 17 PHE H H 1 8.64 . . . . . . . . . . . 5858 2 27 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 2 28 . 1 1 18 18 GLU H H 1 9.02 . . . . . . . . . . . 5858 2 29 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 2 30 . 1 1 20 20 ALA H H 1 8.14 . . . . . . . . . . . 5858 2 31 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 2 32 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 2 33 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 2 34 . 1 1 22 22 LEU H H 1 7.78 . . . . . . . . . . . 5858 2 35 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 2 36 . 1 1 23 23 THR H H 1 8.22 . . . . . . . . . . . 5858 2 37 . 1 1 24 24 ILE N N 15 120.9 . . . . . . . . . . . 5858 2 38 . 1 1 24 24 ILE H H 1 8.92 . . . . . . . . . . . 5858 2 39 . 1 1 25 25 LYS N N 15 119.7 . . . . . . . . . . . 5858 2 40 . 1 1 25 25 LYS H H 1 9.01 . . . . . . . . . . . 5858 2 41 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 2 42 . 1 1 27 27 GLY H H 1 7.11 . . . . . . . . . . . 5858 2 43 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 2 44 . 1 1 28 28 ASP H H 1 7.90 . . . . . . . . . . . 5858 2 45 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 2 46 . 1 1 29 29 THR H H 1 8.70 . . . . . . . . . . . 5858 2 47 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 2 48 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 2 49 . 1 1 31 31 GLU N N 15 128.7 . . . . . . . . . . . 5858 2 50 . 1 1 31 31 GLU H H 1 9.19 . . . . . . . . . . . 5858 2 51 . 1 1 32 32 PHE N N 15 126.1 . . . . . . . . . . . 5858 2 52 . 1 1 32 32 PHE H H 1 9.13 . . . . . . . . . . . 5858 2 53 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 2 54 . 1 1 33 33 LEU H H 1 8.96 . . . . . . . . . . . 5858 2 55 . 1 1 34 34 ASN N N 15 127.5 . . . . . . . . . . . 5858 2 56 . 1 1 34 34 ASN H H 1 9.33 . . . . . . . . . . . 5858 2 57 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 2 58 . 1 1 35 35 ASN H H 1 8.81 . . . . . . . . . . . 5858 2 59 . 1 1 36 36 LYS N N 15 116.7 . . . . . . . . . . . 5858 2 60 . 1 1 36 36 LYS H H 1 8.12 . . . . . . . . . . . 5858 2 61 . 1 1 37 37 VAL N N 15 115.3 . . . . . . . . . . . 5858 2 62 . 1 1 37 37 VAL H H 1 8.92 . . . . . . . . . . . 5858 2 63 . 1 1 40 40 HIS N N 15 112.7 . . . . . . . . . . . 5858 2 64 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . . . . . 5858 2 65 . 1 1 41 41 ASN N N 15 123.1 . . . . . . . . . . . 5858 2 66 . 1 1 41 41 ASN H H 1 9.88 . . . . . . . . . . . 5858 2 67 . 1 1 42 42 VAL N N 15 109.3 . . . . . . . . . . . 5858 2 68 . 1 1 42 42 VAL H H 1 7.08 . . . . . . . . . . . 5858 2 69 . 1 1 43 43 VAL N N 15 128.1 . . . . . . . . . . . 5858 2 70 . 1 1 43 43 VAL H H 1 9.42 . . . . . . . . . . . 5858 2 71 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 2 72 . 1 1 44 44 PHE H H 1 8.69 . . . . . . . . . . . 5858 2 73 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 2 74 . 1 1 45 45 ASP H H 1 8.40 . . . . . . . . . . . 5858 2 75 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 2 76 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 2 77 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 2 78 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 2 79 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 2 80 . 1 1 48 48 LEU H H 1 8.66 . . . . . . . . . . . 5858 2 81 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 2 82 . 1 1 49 49 ASN H H 1 8.05 . . . . . . . . . . . 5858 2 83 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 2 84 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 2 85 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 2 86 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 2 87 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 2 88 . 1 1 53 53 SER H H 1 8.21 . . . . . . . . . . . 5858 2 89 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 2 90 . 1 1 56 56 LEU H H 1 8.14 . . . . . . . . . . . 5858 2 91 . 1 1 57 57 ALA N N 15 119.6 . . . . . . . . . . . 5858 2 92 . 1 1 57 57 ALA H H 1 7.56 . . . . . . . . . . . 5858 2 93 . 1 1 58 58 LYS N N 15 120.7 . . . . . . . . . . . 5858 2 94 . 1 1 58 58 LYS H H 1 8.52 . . . . . . . . . . . 5858 2 95 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 2 96 . 1 1 59 59 SER H H 1 7.74 . . . . . . . . . . . 5858 2 97 . 1 1 60 60 LEU N N 15 120.8 . . . . . . . . . . . 5858 2 98 . 1 1 60 60 LEU H H 1 6.89 . . . . . . . . . . . 5858 2 99 . 1 1 61 61 SER N N 15 110.8 . . . . . . . . . . . 5858 2 100 . 1 1 61 61 SER H H 1 6.88 . . . . . . . . . . . 5858 2 101 . 1 1 62 62 HIS N N 15 122.4 . . . . . . . . . . . 5858 2 102 . 1 1 62 62 HIS H H 1 9.60 . . . . . . . . . . . 5858 2 103 . 1 1 63 63 LYS N N 15 122.6 . . . . . . . . . . . 5858 2 104 . 1 1 63 63 LYS H H 1 8.60 . . . . . . . . . . . 5858 2 105 . 1 1 64 64 GLN N N 15 120.1 . . . . . . . . . . . 5858 2 106 . 1 1 64 64 GLN H H 1 8.35 . . . . . . . . . . . 5858 2 107 . 1 1 65 65 LEU N N 15 121.2 . . . . . . . . . . . 5858 2 108 . 1 1 65 65 LEU H H 1 8.16 . . . . . . . . . . . 5858 2 109 . 1 1 66 66 LEU N N 15 125.1 . . . . . . . . . . . 5858 2 110 . 1 1 66 66 LEU H H 1 9.53 . . . . . . . . . . . 5858 2 111 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 2 112 . 1 1 67 67 MET H H 1 8.07 . . . . . . . . . . . 5858 2 113 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 2 114 . 1 1 68 68 SER H H 1 8.38 . . . . . . . . . . . 5858 2 115 . 1 1 70 70 GLY N N 15 112.9 . . . . . . . . . . . 5858 2 116 . 1 1 70 70 GLY H H 1 9.04 . . . . . . . . . . . 5858 2 117 . 1 1 71 71 GLN N N 15 120.0 . . . . . . . . . . . 5858 2 118 . 1 1 71 71 GLN H H 1 7.54 . . . . . . . . . . . 5858 2 119 . 1 1 72 72 SER N N 15 116.1 . . . . . . . . . . . 5858 2 120 . 1 1 72 72 SER H H 1 8.64 . . . . . . . . . . . 5858 2 121 . 1 1 73 73 THR N N 15 115.9 . . . . . . . . . . . 5858 2 122 . 1 1 73 73 THR H H 1 8.73 . . . . . . . . . . . 5858 2 123 . 1 1 74 74 SER N N 15 117.6 . . . . . . . . . . . 5858 2 124 . 1 1 74 74 SER H H 1 8.20 . . . . . . . . . . . 5858 2 125 . 1 1 75 75 THR N N 15 121.4 . . . . . . . . . . . 5858 2 126 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 2 127 . 1 1 76 76 THR N N 15 126.9 . . . . . . . . . . . 5858 2 128 . 1 1 76 76 THR H H 1 9.10 . . . . . . . . . . . 5858 2 129 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 2 130 . 1 1 77 77 PHE H H 1 9.19 . . . . . . . . . . . 5858 2 131 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 2 132 . 1 1 79 79 ALA H H 1 8.82 . . . . . . . . . . . 5858 2 133 . 1 1 80 80 ASP N N 15 113.1 . . . . . . . . . . . 5858 2 134 . 1 1 80 80 ASP H H 1 8.00 . . . . . . . . . . . 5858 2 135 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 2 136 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 2 137 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 2 138 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 2 139 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 2 140 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 2 141 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 2 142 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 2 143 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 2 144 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 2 145 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 2 146 . 1 1 87 87 THR H H 1 8.62 . . . . . . . . . . . 5858 2 147 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 2 148 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 2 149 . 1 1 89 89 TYR N N 15 115.4 . . . . . . . . . . . 5858 2 150 . 1 1 89 89 TYR H H 1 8.92 . . . . . . . . . . . 5858 2 151 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 2 152 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 2 153 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 2 154 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 2 155 . 1 1 93 93 HIS N N 15 115.8 . . . . . . . . . . . 5858 2 156 . 1 1 93 93 HIS H H 1 8.67 . . . . . . . . . . . 5858 2 157 . 1 1 94 94 ARG N N 15 129.4 . . . . . . . . . . . 5858 2 158 . 1 1 94 94 ARG H H 1 8.50 . . . . . . . . . . . 5858 2 159 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 2 160 . 1 1 96 96 ALA H H 1 7.58 . . . . . . . . . . . 5858 2 161 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 2 162 . 1 1 97 97 GLY H H 1 8.07 . . . . . . . . . . . 5858 2 163 . 1 1 98 98 MET N N 15 124.4 . . . . . . . . . . . 5858 2 164 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 2 165 . 1 1 99 99 VAL N N 15 125.8 . . . . . . . . . . . 5858 2 166 . 1 1 99 99 VAL H H 1 7.94 . . . . . . . . . . . 5858 2 167 . 1 1 100 100 GLY N N 15 118.2 . . . . . . . . . . . 5858 2 168 . 1 1 100 100 GLY H H 1 9.00 . . . . . . . . . . . 5858 2 169 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 2 170 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 2 171 . 1 1 102 102 ILE N N 15 127.5 . . . . . . . . . . . 5858 2 172 . 1 1 102 102 ILE H H 1 9.48 . . . . . . . . . . . 5858 2 173 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 2 174 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 2 175 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 2 176 . 1 1 104 104 VAL H H 1 9.32 . . . . . . . . . . . 5858 2 177 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 2 178 . 1 1 105 105 ALA H H 1 9.26 . . . . . . . . . . . 5858 2 179 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 2 180 . 1 1 106 106 GLY H H 1 7.79 . . . . . . . . . . . 5858 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_3 _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 . 5858 3 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 THR N N 15 125.7 . . . . . . . . . . . 5858 3 2 . 1 1 3 3 THR H H 1 8.75 . . . . . . . . . . . 5858 3 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 3 4 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 3 5 . 1 1 5 5 THR N N 15 118.6 . . . . . . . . . . . 5858 3 6 . 1 1 5 5 THR H H 1 8.60 . . . . . . . . . . . 5858 3 7 . 1 1 6 6 VAL N N 15 129.9 . . . . . . . . . . . 5858 3 8 . 1 1 6 6 VAL H H 1 9.35 . . . . . . . . . . . 5858 3 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 3 10 . 1 1 7 7 LYS H H 1 9.07 . . . . . . . . . . . 5858 3 11 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 3 12 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 3 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 3 14 . 1 1 9 9 GLY H H 1 7.68 . . . . . . . . . . . 5858 3 15 . 1 1 10 10 SER N N 15 119.6 . . . . . . . . . . . 5858 3 16 . 1 1 10 10 SER H H 1 8.67 . . . . . . . . . . . 5858 3 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 3 18 . 1 1 11 11 ASP H H 1 9.48 . . . . . . . . . . . 5858 3 19 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 3 20 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 3 21 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 3 22 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 3 23 . 1 1 15 15 LEU N N 15 124.9 . . . . . . . . . . . 5858 3 24 . 1 1 15 15 LEU H H 1 8.39 . . . . . . . . . . . 5858 3 25 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 3 26 . 1 1 16 16 VAL H H 1 7.48 . . . . . . . . . . . 5858 3 27 . 1 1 17 17 PHE N N 15 120.0 . . . . . . . . . . . 5858 3 28 . 1 1 17 17 PHE H H 1 8.64 . . . . . . . . . . . 5858 3 29 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 3 30 . 1 1 18 18 GLU H H 1 9.02 . . . . . . . . . . . 5858 3 31 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 3 32 . 1 1 20 20 ALA H H 1 8.14 . . . . . . . . . . . 5858 3 33 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 3 34 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 3 35 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 3 36 . 1 1 22 22 LEU H H 1 7.77 . . . . . . . . . . . 5858 3 37 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 3 38 . 1 1 23 23 THR H H 1 8.22 . . . . . . . . . . . 5858 3 39 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 3 40 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 3 41 . 1 1 25 25 LYS N N 15 119.7 . . . . . . . . . . . 5858 3 42 . 1 1 25 25 LYS H H 1 9.00 . . . . . . . . . . . 5858 3 43 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 3 44 . 1 1 27 27 GLY H H 1 7.11 . . . . . . . . . . . 5858 3 45 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 3 46 . 1 1 28 28 ASP H H 1 7.90 . . . . . . . . . . . 5858 3 47 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 3 48 . 1 1 29 29 THR H H 1 8.69 . . . . . . . . . . . 5858 3 49 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 3 50 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 3 51 . 1 1 31 31 GLU N N 15 128.7 . . . . . . . . . . . 5858 3 52 . 1 1 31 31 GLU H H 1 9.20 . . . . . . . . . . . 5858 3 53 . 1 1 32 32 PHE N N 15 126.0 . . . . . . . . . . . 5858 3 54 . 1 1 32 32 PHE H H 1 9.13 . . . . . . . . . . . 5858 3 55 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 3 56 . 1 1 33 33 LEU H H 1 8.97 . . . . . . . . . . . 5858 3 57 . 1 1 34 34 ASN N N 15 127.5 . . . . . . . . . . . 5858 3 58 . 1 1 34 34 ASN H H 1 9.33 . . . . . . . . . . . 5858 3 59 . 1 1 35 35 ASN N N 15 129.8 . . . . . . . . . . . 5858 3 60 . 1 1 35 35 ASN H H 1 8.81 . . . . . . . . . . . 5858 3 61 . 1 1 36 36 LYS N N 15 116.7 . . . . . . . . . . . 5858 3 62 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 3 63 . 1 1 37 37 VAL N N 15 115.3 . . . . . . . . . . . 5858 3 64 . 1 1 37 37 VAL H H 1 8.92 . . . . . . . . . . . 5858 3 65 . 1 1 40 40 HIS N N 15 112.7 . . . . . . . . . . . 5858 3 66 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . . . . . 5858 3 67 . 1 1 41 41 ASN N N 15 123.1 . . . . . . . . . . . 5858 3 68 . 1 1 41 41 ASN H H 1 9.88 . . . . . . . . . . . 5858 3 69 . 1 1 42 42 VAL N N 15 109.2 . . . . . . . . . . . 5858 3 70 . 1 1 42 42 VAL H H 1 7.05 . . . . . . . . . . . 5858 3 71 . 1 1 43 43 VAL N N 15 128.2 . . . . . . . . . . . 5858 3 72 . 1 1 43 43 VAL H H 1 9.42 . . . . . . . . . . . 5858 3 73 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 3 74 . 1 1 44 44 PHE H H 1 8.70 . . . . . . . . . . . 5858 3 75 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 3 76 . 1 1 45 45 ASP H H 1 8.40 . . . . . . . . . . . 5858 3 77 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 3 78 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 3 79 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 3 80 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 3 81 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 3 82 . 1 1 48 48 LEU H H 1 8.67 . . . . . . . . . . . 5858 3 83 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 3 84 . 1 1 49 49 ASN H H 1 8.05 . . . . . . . . . . . 5858 3 85 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 3 86 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 3 87 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 3 88 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 3 89 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 3 90 . 1 1 53 53 SER H H 1 8.21 . . . . . . . . . . . 5858 3 91 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 3 92 . 1 1 56 56 LEU H H 1 8.14 . . . . . . . . . . . 5858 3 93 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 3 94 . 1 1 57 57 ALA H H 1 7.56 . . . . . . . . . . . 5858 3 95 . 1 1 58 58 LYS N N 15 120.7 . . . . . . . . . . . 5858 3 96 . 1 1 58 58 LYS H H 1 8.52 . . . . . . . . . . . 5858 3 97 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 3 98 . 1 1 59 59 SER H H 1 7.74 . . . . . . . . . . . 5858 3 99 . 1 1 60 60 LEU N N 15 120.8 . . . . . . . . . . . 5858 3 100 . 1 1 60 60 LEU H H 1 6.89 . . . . . . . . . . . 5858 3 101 . 1 1 61 61 SER N N 15 110.9 . . . . . . . . . . . 5858 3 102 . 1 1 61 61 SER H H 1 6.90 . . . . . . . . . . . 5858 3 103 . 1 1 62 62 HIS N N 15 122.2 . . . . . . . . . . . 5858 3 104 . 1 1 62 62 HIS H H 1 9.61 . . . . . . . . . . . 5858 3 105 . 1 1 63 63 LYS N N 15 122.7 . . . . . . . . . . . 5858 3 106 . 1 1 63 63 LYS H H 1 8.63 . . . . . . . . . . . 5858 3 107 . 1 1 64 64 GLN N N 15 120.1 . . . . . . . . . . . 5858 3 108 . 1 1 64 64 GLN H H 1 8.35 . . . . . . . . . . . 5858 3 109 . 1 1 65 65 LEU N N 15 121.3 . . . . . . . . . . . 5858 3 110 . 1 1 65 65 LEU H H 1 8.16 . . . . . . . . . . . 5858 3 111 . 1 1 66 66 LEU N N 15 125.0 . . . . . . . . . . . 5858 3 112 . 1 1 66 66 LEU H H 1 9.52 . . . . . . . . . . . 5858 3 113 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 3 114 . 1 1 67 67 MET H H 1 8.07 . . . . . . . . . . . 5858 3 115 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 3 116 . 1 1 68 68 SER H H 1 8.38 . . . . . . . . . . . 5858 3 117 . 1 1 70 70 GLY N N 15 112.9 . . . . . . . . . . . 5858 3 118 . 1 1 70 70 GLY H H 1 9.04 . . . . . . . . . . . 5858 3 119 . 1 1 71 71 GLN N N 15 120.0 . . . . . . . . . . . 5858 3 120 . 1 1 71 71 GLN H H 1 7.54 . . . . . . . . . . . 5858 3 121 . 1 1 72 72 SER N N 15 116.1 . . . . . . . . . . . 5858 3 122 . 1 1 72 72 SER H H 1 8.64 . . . . . . . . . . . 5858 3 123 . 1 1 73 73 THR N N 15 116.0 . . . . . . . . . . . 5858 3 124 . 1 1 73 73 THR H H 1 8.74 . . . . . . . . . . . 5858 3 125 . 1 1 74 74 SER N N 15 117.7 . . . . . . . . . . . 5858 3 126 . 1 1 74 74 SER H H 1 8.21 . . . . . . . . . . . 5858 3 127 . 1 1 75 75 THR N N 15 121.4 . . . . . . . . . . . 5858 3 128 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 3 129 . 1 1 76 76 THR N N 15 127.0 . . . . . . . . . . . 5858 3 130 . 1 1 76 76 THR H H 1 9.11 . . . . . . . . . . . 5858 3 131 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 3 132 . 1 1 77 77 PHE H H 1 9.18 . . . . . . . . . . . 5858 3 133 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 3 134 . 1 1 79 79 ALA H H 1 8.82 . . . . . . . . . . . 5858 3 135 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 3 136 . 1 1 80 80 ASP H H 1 8.00 . . . . . . . . . . . 5858 3 137 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 3 138 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 3 139 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 3 140 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 3 141 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 3 142 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 3 143 . 1 1 85 85 GLU N N 15 119.8 . . . . . . . . . . . 5858 3 144 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 3 145 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 3 146 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 3 147 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 3 148 . 1 1 87 87 THR H H 1 8.62 . . . . . . . . . . . 5858 3 149 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 3 150 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 3 151 . 1 1 89 89 TYR N N 15 115.4 . . . . . . . . . . . 5858 3 152 . 1 1 89 89 TYR H H 1 8.92 . . . . . . . . . . . 5858 3 153 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 3 154 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 3 155 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 3 156 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 3 157 . 1 1 93 93 HIS N N 15 115.8 . . . . . . . . . . . 5858 3 158 . 1 1 93 93 HIS H H 1 8.66 . . . . . . . . . . . 5858 3 159 . 1 1 94 94 ARG N N 15 129.4 . . . . . . . . . . . 5858 3 160 . 1 1 94 94 ARG H H 1 8.50 . . . . . . . . . . . 5858 3 161 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 3 162 . 1 1 96 96 ALA H H 1 7.57 . . . . . . . . . . . 5858 3 163 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 3 164 . 1 1 97 97 GLY H H 1 8.07 . . . . . . . . . . . 5858 3 165 . 1 1 98 98 MET N N 15 124.3 . . . . . . . . . . . 5858 3 166 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 3 167 . 1 1 99 99 VAL N N 15 125.8 . . . . . . . . . . . 5858 3 168 . 1 1 99 99 VAL H H 1 7.94 . . . . . . . . . . . 5858 3 169 . 1 1 100 100 GLY N N 15 118.2 . . . . . . . . . . . 5858 3 170 . 1 1 100 100 GLY H H 1 8.99 . . . . . . . . . . . 5858 3 171 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 3 172 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 3 173 . 1 1 102 102 ILE N N 15 127.5 . . . . . . . . . . . 5858 3 174 . 1 1 102 102 ILE H H 1 9.48 . . . . . . . . . . . 5858 3 175 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 3 176 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 3 177 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 3 178 . 1 1 104 104 VAL H H 1 9.32 . . . . . . . . . . . 5858 3 179 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 3 180 . 1 1 105 105 ALA H H 1 9.25 . . . . . . . . . . . 5858 3 181 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 3 182 . 1 1 106 106 GLY H H 1 7.79 . . . . . . . . . . . 5858 3 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_4 _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 . 5858 4 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 THR N N 15 125.7 . . . . . . . . . . . 5858 4 2 . 1 1 3 3 THR H H 1 8.77 . . . . . . . . . . . 5858 4 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 4 4 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 4 5 . 1 1 5 5 THR N N 15 118.6 . . . . . . . . . . . 5858 4 6 . 1 1 5 5 THR H H 1 8.60 . . . . . . . . . . . 5858 4 7 . 1 1 6 6 VAL N N 15 129.9 . . . . . . . . . . . 5858 4 8 . 1 1 6 6 VAL H H 1 9.34 . . . . . . . . . . . 5858 4 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 4 10 . 1 1 7 7 LYS H H 1 9.07 . . . . . . . . . . . 5858 4 11 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 4 12 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 4 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 4 14 . 1 1 9 9 GLY H H 1 7.68 . . . . . . . . . . . 5858 4 15 . 1 1 10 10 SER N N 15 119.6 . . . . . . . . . . . 5858 4 16 . 1 1 10 10 SER H H 1 8.67 . . . . . . . . . . . 5858 4 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 4 18 . 1 1 11 11 ASP H H 1 9.48 . . . . . . . . . . . 5858 4 19 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 4 20 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 4 21 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 4 22 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 4 23 . 1 1 15 15 LEU N N 15 124.9 . . . . . . . . . . . 5858 4 24 . 1 1 15 15 LEU H H 1 8.39 . . . . . . . . . . . 5858 4 25 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 4 26 . 1 1 16 16 VAL H H 1 7.48 . . . . . . . . . . . 5858 4 27 . 1 1 17 17 PHE N N 15 120.0 . . . . . . . . . . . 5858 4 28 . 1 1 17 17 PHE H H 1 8.64 . . . . . . . . . . . 5858 4 29 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 4 30 . 1 1 18 18 GLU H H 1 9.01 . . . . . . . . . . . 5858 4 31 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 4 32 . 1 1 20 20 ALA H H 1 8.14 . . . . . . . . . . . 5858 4 33 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 4 34 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 4 35 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 4 36 . 1 1 22 22 LEU H H 1 7.77 . . . . . . . . . . . 5858 4 37 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 4 38 . 1 1 23 23 THR H H 1 8.22 . . . . . . . . . . . 5858 4 39 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 4 40 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 4 41 . 1 1 25 25 LYS N N 15 119.6 . . . . . . . . . . . 5858 4 42 . 1 1 25 25 LYS H H 1 8.99 . . . . . . . . . . . 5858 4 43 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 4 44 . 1 1 27 27 GLY H H 1 7.10 . . . . . . . . . . . 5858 4 45 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 4 46 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 4 47 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 4 48 . 1 1 29 29 THR H H 1 8.68 . . . . . . . . . . . 5858 4 49 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 4 50 . 1 1 30 30 VAL H H 1 9.17 . . . . . . . . . . . 5858 4 51 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 4 52 . 1 1 31 31 GLU H H 1 9.21 . . . . . . . . . . . 5858 4 53 . 1 1 32 32 PHE N N 15 126.0 . . . . . . . . . . . 5858 4 54 . 1 1 32 32 PHE H H 1 9.14 . . . . . . . . . . . 5858 4 55 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 4 56 . 1 1 33 33 LEU H H 1 8.97 . . . . . . . . . . . 5858 4 57 . 1 1 34 34 ASN N N 15 127.4 . . . . . . . . . . . 5858 4 58 . 1 1 34 34 ASN H H 1 9.33 . . . . . . . . . . . 5858 4 59 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 4 60 . 1 1 35 35 ASN H H 1 8.81 . . . . . . . . . . . 5858 4 61 . 1 1 36 36 LYS N N 15 116.7 . . . . . . . . . . . 5858 4 62 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 4 63 . 1 1 37 37 VAL N N 15 115.3 . . . . . . . . . . . 5858 4 64 . 1 1 37 37 VAL H H 1 8.93 . . . . . . . . . . . 5858 4 65 . 1 1 40 40 HIS N N 15 112.6 . . . . . . . . . . . 5858 4 66 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . . . . . 5858 4 67 . 1 1 41 41 ASN N N 15 123.1 . . . . . . . . . . . 5858 4 68 . 1 1 41 41 ASN H H 1 9.88 . . . . . . . . . . . 5858 4 69 . 1 1 42 42 VAL N N 15 109.1 . . . . . . . . . . . 5858 4 70 . 1 1 42 42 VAL H H 1 7.01 . . . . . . . . . . . 5858 4 71 . 1 1 43 43 VAL N N 15 128.3 . . . . . . . . . . . 5858 4 72 . 1 1 43 43 VAL H H 1 9.43 . . . . . . . . . . . 5858 4 73 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 4 74 . 1 1 44 44 PHE H H 1 8.71 . . . . . . . . . . . 5858 4 75 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 4 76 . 1 1 45 45 ASP H H 1 8.39 . . . . . . . . . . . 5858 4 77 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 4 78 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 4 79 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 4 80 . 1 1 47 47 ALA H H 1 8.45 . . . . . . . . . . . 5858 4 81 . 1 1 48 48 LEU N N 15 123.2 . . . . . . . . . . . 5858 4 82 . 1 1 48 48 LEU H H 1 8.67 . . . . . . . . . . . 5858 4 83 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 4 84 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 4 85 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 4 86 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 4 87 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 4 88 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 4 89 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 4 90 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 4 91 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 4 92 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 4 93 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 4 94 . 1 1 55 55 ASP H H 1 8.41 . . . . . . . . . . . 5858 4 95 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 4 96 . 1 1 56 56 LEU H H 1 8.14 . . . . . . . . . . . 5858 4 97 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 4 98 . 1 1 57 57 ALA H H 1 7.57 . . . . . . . . . . . 5858 4 99 . 1 1 58 58 LYS N N 15 120.8 . . . . . . . . . . . 5858 4 100 . 1 1 58 58 LYS H H 1 8.53 . . . . . . . . . . . 5858 4 101 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 4 102 . 1 1 59 59 SER H H 1 7.74 . . . . . . . . . . . 5858 4 103 . 1 1 60 60 LEU N N 15 120.7 . . . . . . . . . . . 5858 4 104 . 1 1 60 60 LEU H H 1 6.89 . . . . . . . . . . . 5858 4 105 . 1 1 61 61 SER N N 15 111.0 . . . . . . . . . . . 5858 4 106 . 1 1 61 61 SER H H 1 6.92 . . . . . . . . . . . 5858 4 107 . 1 1 62 62 HIS N N 15 121.6 . . . . . . . . . . . 5858 4 108 . 1 1 62 62 HIS H H 1 9.62 . . . . . . . . . . . 5858 4 109 . 1 1 63 63 LYS N N 15 122.8 . . . . . . . . . . . 5858 4 110 . 1 1 63 63 LYS H H 1 8.69 . . . . . . . . . . . 5858 4 111 . 1 1 64 64 GLN N N 15 120.2 . . . . . . . . . . . 5858 4 112 . 1 1 64 64 GLN H H 1 8.36 . . . . . . . . . . . 5858 4 113 . 1 1 65 65 LEU N N 15 121.5 . . . . . . . . . . . 5858 4 114 . 1 1 65 65 LEU H H 1 8.19 . . . . . . . . . . . 5858 4 115 . 1 1 66 66 LEU N N 15 125.0 . . . . . . . . . . . 5858 4 116 . 1 1 66 66 LEU H H 1 9.52 . . . . . . . . . . . 5858 4 117 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 4 118 . 1 1 67 67 MET H H 1 8.08 . . . . . . . . . . . 5858 4 119 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 4 120 . 1 1 68 68 SER H H 1 8.37 . . . . . . . . . . . 5858 4 121 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 4 122 . 1 1 70 70 GLY H H 1 9.04 . . . . . . . . . . . 5858 4 123 . 1 1 71 71 GLN N N 15 119.9 . . . . . . . . . . . 5858 4 124 . 1 1 71 71 GLN H H 1 7.53 . . . . . . . . . . . 5858 4 125 . 1 1 72 72 SER N N 15 116.0 . . . . . . . . . . . 5858 4 126 . 1 1 72 72 SER H H 1 8.65 . . . . . . . . . . . 5858 4 127 . 1 1 73 73 THR N N 15 116.2 . . . . . . . . . . . 5858 4 128 . 1 1 73 73 THR H H 1 8.74 . . . . . . . . . . . 5858 4 129 . 1 1 74 74 SER N N 15 118.0 . . . . . . . . . . . 5858 4 130 . 1 1 74 74 SER H H 1 8.18 . . . . . . . . . . . 5858 4 131 . 1 1 75 75 THR N N 15 121.2 . . . . . . . . . . . 5858 4 132 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 4 133 . 1 1 76 76 THR N N 15 127.0 . . . . . . . . . . . 5858 4 134 . 1 1 76 76 THR H H 1 9.11 . . . . . . . . . . . 5858 4 135 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 4 136 . 1 1 77 77 PHE H H 1 9.18 . . . . . . . . . . . 5858 4 137 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 4 138 . 1 1 79 79 ALA H H 1 8.82 . . . . . . . . . . . 5858 4 139 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 4 140 . 1 1 80 80 ASP H H 1 8.01 . . . . . . . . . . . 5858 4 141 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 4 142 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 4 143 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 4 144 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 4 145 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 4 146 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 4 147 . 1 1 85 85 GLU N N 15 119.8 . . . . . . . . . . . 5858 4 148 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 4 149 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 4 150 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 4 151 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 4 152 . 1 1 87 87 THR H H 1 8.62 . . . . . . . . . . . 5858 4 153 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 4 154 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 4 155 . 1 1 89 89 TYR N N 15 115.4 . . . . . . . . . . . 5858 4 156 . 1 1 89 89 TYR H H 1 8.93 . . . . . . . . . . . 5858 4 157 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 4 158 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 4 159 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 4 160 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 4 161 . 1 1 93 93 HIS N N 15 115.7 . . . . . . . . . . . 5858 4 162 . 1 1 93 93 HIS H H 1 8.65 . . . . . . . . . . . 5858 4 163 . 1 1 94 94 ARG N N 15 129.4 . . . . . . . . . . . 5858 4 164 . 1 1 94 94 ARG H H 1 8.50 . . . . . . . . . . . 5858 4 165 . 1 1 95 95 GLY N N 15 107.6 . . . . . . . . . . . 5858 4 166 . 1 1 95 95 GLY H H 1 9.10 . . . . . . . . . . . 5858 4 167 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 4 168 . 1 1 96 96 ALA H H 1 7.57 . . . . . . . . . . . 5858 4 169 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 4 170 . 1 1 97 97 GLY H H 1 8.07 . . . . . . . . . . . 5858 4 171 . 1 1 98 98 MET N N 15 124.3 . . . . . . . . . . . 5858 4 172 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 4 173 . 1 1 99 99 VAL N N 15 125.8 . . . . . . . . . . . 5858 4 174 . 1 1 99 99 VAL H H 1 7.94 . . . . . . . . . . . 5858 4 175 . 1 1 100 100 GLY N N 15 118.2 . . . . . . . . . . . 5858 4 176 . 1 1 100 100 GLY H H 1 8.99 . . . . . . . . . . . 5858 4 177 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 4 178 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 4 179 . 1 1 102 102 ILE N N 15 127.5 . . . . . . . . . . . 5858 4 180 . 1 1 102 102 ILE H H 1 9.48 . . . . . . . . . . . 5858 4 181 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 4 182 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 4 183 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 4 184 . 1 1 104 104 VAL H H 1 9.32 . . . . . . . . . . . 5858 4 185 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 4 186 . 1 1 105 105 ALA H H 1 9.25 . . . . . . . . . . . 5858 4 187 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 4 188 . 1 1 106 106 GLY H H 1 7.80 . . . . . . . . . . . 5858 4 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_5 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_5 _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 . 5858 5 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 THR N N 15 125.7 . . . . . . . . . . . 5858 5 2 . 1 1 3 3 THR H H 1 8.78 . . . . . . . . . . . 5858 5 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 5 4 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 5 5 . 1 1 5 5 THR N N 15 118.5 . . . . . . . . . . . 5858 5 6 . 1 1 5 5 THR H H 1 8.61 . . . . . . . . . . . 5858 5 7 . 1 1 6 6 VAL N N 15 129.8 . . . . . . . . . . . 5858 5 8 . 1 1 6 6 VAL H H 1 9.33 . . . . . . . . . . . 5858 5 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 5 10 . 1 1 7 7 LYS H H 1 9.07 . . . . . . . . . . . 5858 5 11 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 5 12 . 1 1 8 8 LEU H H 1 8.86 . . . . . . . . . . . 5858 5 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 5 14 . 1 1 9 9 GLY H H 1 7.68 . . . . . . . . . . . 5858 5 15 . 1 1 10 10 SER N N 15 119.7 . . . . . . . . . . . 5858 5 16 . 1 1 10 10 SER H H 1 8.68 . . . . . . . . . . . 5858 5 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 5 18 . 1 1 11 11 ASP H H 1 9.48 . . . . . . . . . . . 5858 5 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 5 20 . 1 1 12 12 LYS H H 1 7.50 . . . . . . . . . . . 5858 5 21 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 5 22 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 5 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 5 24 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 5 25 . 1 1 15 15 LEU N N 15 124.9 . . . . . . . . . . . 5858 5 26 . 1 1 15 15 LEU H H 1 8.40 . . . . . . . . . . . 5858 5 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 5 28 . 1 1 16 16 VAL H H 1 7.48 . . . . . . . . . . . 5858 5 29 . 1 1 17 17 PHE N N 15 120.0 . . . . . . . . . . . 5858 5 30 . 1 1 17 17 PHE H H 1 8.65 . . . . . . . . . . . 5858 5 31 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 5 32 . 1 1 18 18 GLU H H 1 9.01 . . . . . . . . . . . 5858 5 33 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 5 34 . 1 1 20 20 ALA H H 1 8.13 . . . . . . . . . . . 5858 5 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 5 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 5 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 5 38 . 1 1 22 22 LEU H H 1 7.77 . . . . . . . . . . . 5858 5 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 5 40 . 1 1 23 23 THR H H 1 8.22 . . . . . . . . . . . 5858 5 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 5 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 5 43 . 1 1 25 25 LYS N N 15 119.6 . . . . . . . . . . . 5858 5 44 . 1 1 25 25 LYS H H 1 8.99 . . . . . . . . . . . 5858 5 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 5 46 . 1 1 27 27 GLY H H 1 7.10 . . . . . . . . . . . 5858 5 47 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 5 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 5 49 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 5 50 . 1 1 29 29 THR H H 1 8.67 . . . . . . . . . . . 5858 5 51 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 5 52 . 1 1 30 30 VAL H H 1 9.16 . . . . . . . . . . . 5858 5 53 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 5 54 . 1 1 31 31 GLU H H 1 9.22 . . . . . . . . . . . 5858 5 55 . 1 1 32 32 PHE N N 15 125.9 . . . . . . . . . . . 5858 5 56 . 1 1 32 32 PHE H H 1 9.15 . . . . . . . . . . . 5858 5 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 5 58 . 1 1 33 33 LEU H H 1 8.97 . . . . . . . . . . . 5858 5 59 . 1 1 34 34 ASN N N 15 127.4 . . . . . . . . . . . 5858 5 60 . 1 1 34 34 ASN H H 1 9.33 . . . . . . . . . . . 5858 5 61 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 5 62 . 1 1 35 35 ASN H H 1 8.81 . . . . . . . . . . . 5858 5 63 . 1 1 36 36 LYS N N 15 116.7 . . . . . . . . . . . 5858 5 64 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 5 65 . 1 1 37 37 VAL N N 15 115.4 . . . . . . . . . . . 5858 5 66 . 1 1 37 37 VAL H H 1 8.93 . . . . . . . . . . . 5858 5 67 . 1 1 40 40 HIS N N 15 112.6 . . . . . . . . . . . 5858 5 68 . 1 1 40 40 HIS H H 1 7.18 . . . . . . . . . . . 5858 5 69 . 1 1 41 41 ASN N N 15 123.0 . . . . . . . . . . . 5858 5 70 . 1 1 41 41 ASN H H 1 9.88 . . . . . . . . . . . 5858 5 71 . 1 1 42 42 VAL N N 15 109.0 . . . . . . . . . . . 5858 5 72 . 1 1 42 42 VAL H H 1 6.97 . . . . . . . . . . . 5858 5 73 . 1 1 43 43 VAL N N 15 128.4 . . . . . . . . . . . 5858 5 74 . 1 1 43 43 VAL H H 1 9.44 . . . . . . . . . . . 5858 5 75 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 5 76 . 1 1 44 44 PHE H H 1 8.71 . . . . . . . . . . . 5858 5 77 . 1 1 45 45 ASP N N 15 124.0 . . . . . . . . . . . 5858 5 78 . 1 1 45 45 ASP H H 1 8.39 . . . . . . . . . . . 5858 5 79 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 5 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 5 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 5 82 . 1 1 47 47 ALA H H 1 8.45 . . . . . . . . . . . 5858 5 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 5 84 . 1 1 48 48 LEU H H 1 8.66 . . . . . . . . . . . 5858 5 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 5 86 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 5 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 5 88 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 5 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 5 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 5 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 5 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 5 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 5 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 5 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 5 96 . 1 1 55 55 ASP H H 1 8.41 . . . . . . . . . . . 5858 5 97 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 5 98 . 1 1 56 56 LEU H H 1 8.14 . . . . . . . . . . . 5858 5 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 5 100 . 1 1 57 57 ALA H H 1 7.57 . . . . . . . . . . . 5858 5 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 5 102 . 1 1 58 58 LYS H H 1 8.54 . . . . . . . . . . . 5858 5 103 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 5 104 . 1 1 59 59 SER H H 1 7.74 . . . . . . . . . . . 5858 5 105 . 1 1 60 60 LEU N N 15 120.6 . . . . . . . . . . . 5858 5 106 . 1 1 60 60 LEU H H 1 6.89 . . . . . . . . . . . 5858 5 107 . 1 1 61 61 SER N N 15 111.1 . . . . . . . . . . . 5858 5 108 . 1 1 61 61 SER H H 1 6.94 . . . . . . . . . . . 5858 5 109 . 1 1 62 62 HIS N N 15 121.1 . . . . . . . . . . . 5858 5 110 . 1 1 62 62 HIS H H 1 9.63 . . . . . . . . . . . 5858 5 111 . 1 1 63 63 LYS N N 15 123.1 . . . . . . . . . . . 5858 5 112 . 1 1 63 63 LYS H H 1 8.74 . . . . . . . . . . . 5858 5 113 . 1 1 64 64 GLN N N 15 120.3 . . . . . . . . . . . 5858 5 114 . 1 1 64 64 GLN H H 1 8.37 . . . . . . . . . . . 5858 5 115 . 1 1 65 65 LEU N N 15 121.7 . . . . . . . . . . . 5858 5 116 . 1 1 65 65 LEU H H 1 8.20 . . . . . . . . . . . 5858 5 117 . 1 1 66 66 LEU N N 15 125.0 . . . . . . . . . . . 5858 5 118 . 1 1 66 66 LEU H H 1 9.51 . . . . . . . . . . . 5858 5 119 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 5 120 . 1 1 67 67 MET H H 1 8.09 . . . . . . . . . . . 5858 5 121 . 1 1 68 68 SER N N 15 113.6 . . . . . . . . . . . 5858 5 122 . 1 1 68 68 SER H H 1 8.36 . . . . . . . . . . . 5858 5 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 5 124 . 1 1 70 70 GLY H H 1 9.03 . . . . . . . . . . . 5858 5 125 . 1 1 71 71 GLN N N 15 119.9 . . . . . . . . . . . 5858 5 126 . 1 1 71 71 GLN H H 1 7.52 . . . . . . . . . . . 5858 5 127 . 1 1 72 72 SER N N 15 115.9 . . . . . . . . . . . 5858 5 128 . 1 1 72 72 SER H H 1 8.65 . . . . . . . . . . . 5858 5 129 . 1 1 73 73 THR N N 15 116.3 . . . . . . . . . . . 5858 5 130 . 1 1 73 73 THR H H 1 8.74 . . . . . . . . . . . 5858 5 131 . 1 1 74 74 SER N N 15 118.2 . . . . . . . . . . . 5858 5 132 . 1 1 74 74 SER H H 1 8.17 . . . . . . . . . . . 5858 5 133 . 1 1 75 75 THR N N 15 121.1 . . . . . . . . . . . 5858 5 134 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 5 135 . 1 1 76 76 THR N N 15 127.1 . . . . . . . . . . . 5858 5 136 . 1 1 76 76 THR H H 1 9.11 . . . . . . . . . . . 5858 5 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 5 138 . 1 1 77 77 PHE H H 1 9.18 . . . . . . . . . . . 5858 5 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 5 140 . 1 1 79 79 ALA H H 1 8.82 . . . . . . . . . . . 5858 5 141 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 5 142 . 1 1 80 80 ASP H H 1 8.01 . . . . . . . . . . . 5858 5 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 5 144 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 5 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 5 146 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 5 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 5 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 5 149 . 1 1 85 85 GLU N N 15 119.8 . . . . . . . . . . . 5858 5 150 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 5 151 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 5 152 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 5 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 5 154 . 1 1 87 87 THR H H 1 8.62 . . . . . . . . . . . 5858 5 155 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 5 156 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 5 157 . 1 1 89 89 TYR N N 15 115.3 . . . . . . . . . . . 5858 5 158 . 1 1 89 89 TYR H H 1 8.94 . . . . . . . . . . . 5858 5 159 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 5 160 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 5 161 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 5 162 . 1 1 91 91 GLU H H 1 10.03 . . . . . . . . . . . 5858 5 163 . 1 1 93 93 HIS N N 15 115.7 . . . . . . . . . . . 5858 5 164 . 1 1 93 93 HIS H H 1 8.62 . . . . . . . . . . . 5858 5 165 . 1 1 94 94 ARG N N 15 129.3 . . . . . . . . . . . 5858 5 166 . 1 1 94 94 ARG H H 1 8.49 . . . . . . . . . . . 5858 5 167 . 1 1 95 95 GLY N N 15 107.6 . . . . . . . . . . . 5858 5 168 . 1 1 95 95 GLY H H 1 9.09 . . . . . . . . . . . 5858 5 169 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 5 170 . 1 1 96 96 ALA H H 1 7.57 . . . . . . . . . . . 5858 5 171 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 5 172 . 1 1 97 97 GLY H H 1 8.07 . . . . . . . . . . . 5858 5 173 . 1 1 98 98 MET N N 15 124.3 . . . . . . . . . . . 5858 5 174 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 5 175 . 1 1 99 99 VAL N N 15 125.8 . . . . . . . . . . . 5858 5 176 . 1 1 99 99 VAL H H 1 7.94 . . . . . . . . . . . 5858 5 177 . 1 1 100 100 GLY N N 15 118.2 . . . . . . . . . . . 5858 5 178 . 1 1 100 100 GLY H H 1 8.98 . . . . . . . . . . . 5858 5 179 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 5 180 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 5 181 . 1 1 102 102 ILE N N 15 127.5 . . . . . . . . . . . 5858 5 182 . 1 1 102 102 ILE H H 1 9.48 . . . . . . . . . . . 5858 5 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 5 184 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 5 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 5 186 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 5 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 5 188 . 1 1 105 105 ALA H H 1 9.25 . . . . . . . . . . . 5858 5 189 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 5 190 . 1 1 106 106 GLY H H 1 7.80 . . . . . . . . . . . 5858 5 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_6 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_6 _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 . 5858 6 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 THR N N 15 125.6 . . . . . . . . . . . 5858 6 2 . 1 1 3 3 THR H H 1 8.79 . . . . . . . . . . . 5858 6 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 6 4 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 6 5 . 1 1 5 5 THR N N 15 118.4 . . . . . . . . . . . 5858 6 6 . 1 1 5 5 THR H H 1 8.62 . . . . . . . . . . . 5858 6 7 . 1 1 6 6 VAL N N 15 129.7 . . . . . . . . . . . 5858 6 8 . 1 1 6 6 VAL H H 1 9.32 . . . . . . . . . . . 5858 6 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 6 10 . 1 1 7 7 LYS H H 1 9.08 . . . . . . . . . . . 5858 6 11 . 1 1 8 8 LEU N N 15 121.9 . . . . . . . . . . . 5858 6 12 . 1 1 8 8 LEU H H 1 8.86 . . . . . . . . . . . 5858 6 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 6 14 . 1 1 9 9 GLY H H 1 7.67 . . . . . . . . . . . 5858 6 15 . 1 1 10 10 SER N N 15 119.7 . . . . . . . . . . . 5858 6 16 . 1 1 10 10 SER H H 1 8.68 . . . . . . . . . . . 5858 6 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 6 18 . 1 1 11 11 ASP H H 1 9.48 . . . . . . . . . . . 5858 6 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 6 20 . 1 1 12 12 LYS H H 1 7.51 . . . . . . . . . . . 5858 6 21 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 6 22 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 6 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 6 24 . 1 1 14 14 LEU H H 1 7.47 . . . . . . . . . . . 5858 6 25 . 1 1 15 15 LEU N N 15 125.0 . . . . . . . . . . . 5858 6 26 . 1 1 15 15 LEU H H 1 8.43 . . . . . . . . . . . 5858 6 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 6 28 . 1 1 16 16 VAL H H 1 7.50 . . . . . . . . . . . 5858 6 29 . 1 1 17 17 PHE N N 15 120.1 . . . . . . . . . . . 5858 6 30 . 1 1 17 17 PHE H H 1 8.67 . . . . . . . . . . . 5858 6 31 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 6 32 . 1 1 18 18 GLU H H 1 9.01 . . . . . . . . . . . 5858 6 33 . 1 1 20 20 ALA N N 15 117.0 . . . . . . . . . . . 5858 6 34 . 1 1 20 20 ALA H H 1 8.12 . . . . . . . . . . . 5858 6 35 . 1 1 21 21 LYS N N 15 115.8 . . . . . . . . . . . 5858 6 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 6 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 6 38 . 1 1 22 22 LEU H H 1 7.76 . . . . . . . . . . . 5858 6 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 6 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 6 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 6 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 6 43 . 1 1 25 25 LYS N N 15 119.6 . . . . . . . . . . . 5858 6 44 . 1 1 25 25 LYS H H 1 8.98 . . . . . . . . . . . 5858 6 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 6 46 . 1 1 27 27 GLY H H 1 7.10 . . . . . . . . . . . 5858 6 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 6 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 6 49 . 1 1 29 29 THR N N 15 114.7 . . . . . . . . . . . 5858 6 50 . 1 1 29 29 THR H H 1 8.67 . . . . . . . . . . . 5858 6 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 6 52 . 1 1 30 30 VAL H H 1 9.16 . . . . . . . . . . . 5858 6 53 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 6 54 . 1 1 31 31 GLU H H 1 9.23 . . . . . . . . . . . 5858 6 55 . 1 1 32 32 PHE N N 15 125.9 . . . . . . . . . . . 5858 6 56 . 1 1 32 32 PHE H H 1 9.16 . . . . . . . . . . . 5858 6 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 6 58 . 1 1 33 33 LEU H H 1 8.98 . . . . . . . . . . . 5858 6 59 . 1 1 34 34 ASN N N 15 127.3 . . . . . . . . . . . 5858 6 60 . 1 1 34 34 ASN H H 1 9.34 . . . . . . . . . . . 5858 6 61 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 6 62 . 1 1 35 35 ASN H H 1 8.79 . . . . . . . . . . . 5858 6 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 6 64 . 1 1 36 36 LYS H H 1 8.14 . . . . . . . . . . . 5858 6 65 . 1 1 37 37 VAL N N 15 115.6 . . . . . . . . . . . 5858 6 66 . 1 1 37 37 VAL H H 1 8.95 . . . . . . . . . . . 5858 6 67 . 1 1 40 40 HIS N N 15 112.4 . . . . . . . . . . . 5858 6 68 . 1 1 40 40 HIS H H 1 7.21 . . . . . . . . . . . 5858 6 69 . 1 1 41 41 ASN N N 15 122.9 . . . . . . . . . . . 5858 6 70 . 1 1 41 41 ASN H H 1 9.85 . . . . . . . . . . . 5858 6 71 . 1 1 42 42 VAL N N 15 108.9 . . . . . . . . . . . 5858 6 72 . 1 1 42 42 VAL H H 1 6.95 . . . . . . . . . . . 5858 6 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 6 74 . 1 1 43 43 VAL H H 1 9.43 . . . . . . . . . . . 5858 6 75 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 6 76 . 1 1 44 44 PHE H H 1 8.72 . . . . . . . . . . . 5858 6 77 . 1 1 45 45 ASP N N 15 124.0 . . . . . . . . . . . 5858 6 78 . 1 1 45 45 ASP H H 1 8.39 . . . . . . . . . . . 5858 6 79 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 6 80 . 1 1 46 46 ALA H H 1 8.63 . . . . . . . . . . . 5858 6 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 6 82 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 6 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 6 84 . 1 1 48 48 LEU H H 1 8.67 . . . . . . . . . . . 5858 6 85 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 6 86 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 6 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 6 88 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 6 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 6 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 6 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 6 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 6 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 6 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 6 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 6 96 . 1 1 55 55 ASP H H 1 8.42 . . . . . . . . . . . 5858 6 97 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 6 98 . 1 1 56 56 LEU H H 1 8.15 . . . . . . . . . . . 5858 6 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 6 100 . 1 1 57 57 ALA H H 1 7.58 . . . . . . . . . . . 5858 6 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 6 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 6 103 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 6 104 . 1 1 59 59 SER H H 1 7.75 . . . . . . . . . . . 5858 6 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 6 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 6 107 . 1 1 61 61 SER N N 15 111.1 . . . . . . . . . . . 5858 6 108 . 1 1 61 61 SER H H 1 6.97 . . . . . . . . . . . 5858 6 109 . 1 1 62 62 HIS N N 15 120.7 . . . . . . . . . . . 5858 6 110 . 1 1 62 62 HIS H H 1 9.63 . . . . . . . . . . . 5858 6 111 . 1 1 63 63 LYS N N 15 123.3 . . . . . . . . . . . 5858 6 112 . 1 1 63 63 LYS H H 1 8.78 . . . . . . . . . . . 5858 6 113 . 1 1 64 64 GLN N N 15 120.3 . . . . . . . . . . . 5858 6 114 . 1 1 64 64 GLN H H 1 8.38 . . . . . . . . . . . 5858 6 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 6 116 . 1 1 65 65 LEU H H 1 8.23 . . . . . . . . . . . 5858 6 117 . 1 1 66 66 LEU N N 15 124.9 . . . . . . . . . . . 5858 6 118 . 1 1 66 66 LEU H H 1 9.49 . . . . . . . . . . . 5858 6 119 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 6 120 . 1 1 67 67 MET H H 1 8.11 . . . . . . . . . . . 5858 6 121 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 6 122 . 1 1 68 68 SER H H 1 8.37 . . . . . . . . . . . 5858 6 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 6 124 . 1 1 70 70 GLY H H 1 9.02 . . . . . . . . . . . 5858 6 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 6 126 . 1 1 71 71 GLN H H 1 7.52 . . . . . . . . . . . 5858 6 127 . 1 1 72 72 SER N N 15 115.8 . . . . . . . . . . . 5858 6 128 . 1 1 72 72 SER H H 1 8.66 . . . . . . . . . . . 5858 6 129 . 1 1 73 73 THR N N 15 116.2 . . . . . . . . . . . 5858 6 130 . 1 1 73 73 THR H H 1 8.73 . . . . . . . . . . . 5858 6 131 . 1 1 74 74 SER N N 15 118.3 . . . . . . . . . . . 5858 6 132 . 1 1 74 74 SER H H 1 8.16 . . . . . . . . . . . 5858 6 133 . 1 1 75 75 THR N N 15 121.0 . . . . . . . . . . . 5858 6 134 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 6 135 . 1 1 76 76 THR N N 15 127.1 . . . . . . . . . . . 5858 6 136 . 1 1 76 76 THR H H 1 9.12 . . . . . . . . . . . 5858 6 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 6 138 . 1 1 77 77 PHE H H 1 9.17 . . . . . . . . . . . 5858 6 139 . 1 1 79 79 ALA N N 15 123.1 . . . . . . . . . . . 5858 6 140 . 1 1 79 79 ALA H H 1 8.83 . . . . . . . . . . . 5858 6 141 . 1 1 80 80 ASP N N 15 113.1 . . . . . . . . . . . 5858 6 142 . 1 1 80 80 ASP H H 1 8.00 . . . . . . . . . . . 5858 6 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 6 144 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 6 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 6 146 . 1 1 83 83 ALA H H 1 8.39 . . . . . . . . . . . 5858 6 147 . 1 1 84 84 GLY N N 15 107.3 . . . . . . . . . . . 5858 6 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 6 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 6 150 . 1 1 85 85 GLU H H 1 8.49 . . . . . . . . . . . 5858 6 151 . 1 1 86 86 TYR N N 15 125.5 . . . . . . . . . . . 5858 6 152 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 6 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 6 154 . 1 1 87 87 THR H H 1 8.63 . . . . . . . . . . . 5858 6 155 . 1 1 88 88 PHE N N 15 126.2 . . . . . . . . . . . 5858 6 156 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 6 157 . 1 1 89 89 TYR N N 15 115.2 . . . . . . . . . . . 5858 6 158 . 1 1 89 89 TYR H H 1 8.96 . . . . . . . . . . . 5858 6 159 . 1 1 90 90 CYS N N 15 125.1 . . . . . . . . . . . 5858 6 160 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 6 161 . 1 1 91 91 GLU N N 15 125.6 . . . . . . . . . . . 5858 6 162 . 1 1 91 91 GLU H H 1 10.03 . . . . . . . . . . . 5858 6 163 . 1 1 93 93 HIS N N 15 115.3 . . . . . . . . . . . 5858 6 164 . 1 1 93 93 HIS H H 1 8.58 . . . . . . . . . . . 5858 6 165 . 1 1 94 94 ARG N N 15 129.2 . . . . . . . . . . . 5858 6 166 . 1 1 94 94 ARG H H 1 8.46 . . . . . . . . . . . 5858 6 167 . 1 1 95 95 GLY N N 15 107.6 . . . . . . . . . . . 5858 6 168 . 1 1 95 95 GLY H H 1 9.09 . . . . . . . . . . . 5858 6 169 . 1 1 96 96 ALA N N 15 121.6 . . . . . . . . . . . 5858 6 170 . 1 1 96 96 ALA H H 1 7.56 . . . . . . . . . . . 5858 6 171 . 1 1 97 97 GLY N N 15 106.3 . . . . . . . . . . . 5858 6 172 . 1 1 97 97 GLY H H 1 8.08 . . . . . . . . . . . 5858 6 173 . 1 1 98 98 MET N N 15 124.0 . . . . . . . . . . . 5858 6 174 . 1 1 98 98 MET H H 1 7.63 . . . . . . . . . . . 5858 6 175 . 1 1 99 99 VAL N N 15 125.9 . . . . . . . . . . . 5858 6 176 . 1 1 99 99 VAL H H 1 7.95 . . . . . . . . . . . 5858 6 177 . 1 1 100 100 GLY N N 15 118.1 . . . . . . . . . . . 5858 6 178 . 1 1 100 100 GLY H H 1 8.97 . . . . . . . . . . . 5858 6 179 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 6 180 . 1 1 101 101 LYS H H 1 8.28 . . . . . . . . . . . 5858 6 181 . 1 1 102 102 ILE N N 15 127.4 . . . . . . . . . . . 5858 6 182 . 1 1 102 102 ILE H H 1 9.48 . . . . . . . . . . . 5858 6 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 6 184 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 6 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 6 186 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 6 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 6 188 . 1 1 105 105 ALA H H 1 9.25 . . . . . . . . . . . 5858 6 189 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 6 190 . 1 1 106 106 GLY H H 1 7.81 . . . . . . . . . . . 5858 6 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_7 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 7 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_7 _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 . 5858 7 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 THR N N 15 125.6 . . . . . . . . . . . 5858 7 2 . 1 1 3 3 THR H H 1 8.79 . . . . . . . . . . . 5858 7 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 7 4 . 1 1 4 4 TYR H H 1 8.84 . . . . . . . . . . . 5858 7 5 . 1 1 5 5 THR N N 15 118.5 . . . . . . . . . . . 5858 7 6 . 1 1 5 5 THR H H 1 8.63 . . . . . . . . . . . 5858 7 7 . 1 1 6 6 VAL N N 15 129.7 . . . . . . . . . . . 5858 7 8 . 1 1 6 6 VAL H H 1 9.31 . . . . . . . . . . . 5858 7 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 7 10 . 1 1 7 7 LYS H H 1 9.09 . . . . . . . . . . . 5858 7 11 . 1 1 8 8 LEU N N 15 121.9 . . . . . . . . . . . 5858 7 12 . 1 1 8 8 LEU H H 1 8.86 . . . . . . . . . . . 5858 7 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 7 14 . 1 1 9 9 GLY H H 1 7.66 . . . . . . . . . . . 5858 7 15 . 1 1 10 10 SER N N 15 119.7 . . . . . . . . . . . 5858 7 16 . 1 1 10 10 SER H H 1 8.69 . . . . . . . . . . . 5858 7 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 7 18 . 1 1 11 11 ASP H H 1 9.47 . . . . . . . . . . . 5858 7 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 7 20 . 1 1 12 12 LYS H H 1 7.51 . . . . . . . . . . . 5858 7 21 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 7 22 . 1 1 13 13 GLY H H 1 8.33 . . . . . . . . . . . 5858 7 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 7 24 . 1 1 14 14 LEU H H 1 7.46 . . . . . . . . . . . 5858 7 25 . 1 1 15 15 LEU N N 15 125.1 . . . . . . . . . . . 5858 7 26 . 1 1 15 15 LEU H H 1 8.44 . . . . . . . . . . . 5858 7 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 7 28 . 1 1 16 16 VAL H H 1 7.50 . . . . . . . . . . . 5858 7 29 . 1 1 17 17 PHE N N 15 120.2 . . . . . . . . . . . 5858 7 30 . 1 1 17 17 PHE H H 1 8.69 . . . . . . . . . . . 5858 7 31 . 1 1 18 18 GLU N N 15 122.2 . . . . . . . . . . . 5858 7 32 . 1 1 18 18 GLU H H 1 9.00 . . . . . . . . . . . 5858 7 33 . 1 1 20 20 ALA N N 15 116.9 . . . . . . . . . . . 5858 7 34 . 1 1 20 20 ALA H H 1 8.10 . . . . . . . . . . . 5858 7 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 7 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 7 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 7 38 . 1 1 22 22 LEU H H 1 7.77 . . . . . . . . . . . 5858 7 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 7 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 7 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 7 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 7 43 . 1 1 25 25 LYS N N 15 119.6 . . . . . . . . . . . 5858 7 44 . 1 1 25 25 LYS H H 1 8.98 . . . . . . . . . . . 5858 7 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 7 46 . 1 1 27 27 GLY H H 1 7.10 . . . . . . . . . . . 5858 7 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 7 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 7 49 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 7 50 . 1 1 29 29 THR H H 1 8.67 . . . . . . . . . . . 5858 7 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 7 52 . 1 1 30 30 VAL H H 1 9.16 . . . . . . . . . . . 5858 7 53 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 7 54 . 1 1 31 31 GLU H H 1 9.23 . . . . . . . . . . . 5858 7 55 . 1 1 32 32 PHE N N 15 126.0 . . . . . . . . . . . 5858 7 56 . 1 1 32 32 PHE H H 1 9.16 . . . . . . . . . . . 5858 7 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 7 58 . 1 1 33 33 LEU H H 1 8.97 . . . . . . . . . . . 5858 7 59 . 1 1 34 34 ASN N N 15 127.3 . . . . . . . . . . . 5858 7 60 . 1 1 34 34 ASN H H 1 9.34 . . . . . . . . . . . 5858 7 61 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 7 62 . 1 1 35 35 ASN H H 1 8.78 . . . . . . . . . . . 5858 7 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 7 64 . 1 1 36 36 LYS H H 1 8.16 . . . . . . . . . . . 5858 7 65 . 1 1 37 37 VAL N N 15 115.6 . . . . . . . . . . . 5858 7 66 . 1 1 37 37 VAL H H 1 8.96 . . . . . . . . . . . 5858 7 67 . 1 1 40 40 HIS N N 15 112.3 . . . . . . . . . . . 5858 7 68 . 1 1 40 40 HIS H H 1 7.22 . . . . . . . . . . . 5858 7 69 . 1 1 41 41 ASN N N 15 122.9 . . . . . . . . . . . 5858 7 70 . 1 1 41 41 ASN H H 1 9.83 . . . . . . . . . . . 5858 7 71 . 1 1 42 42 VAL N N 15 108.9 . . . . . . . . . . . 5858 7 72 . 1 1 42 42 VAL H H 1 6.95 . . . . . . . . . . . 5858 7 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 7 74 . 1 1 43 43 VAL H H 1 9.42 . . . . . . . . . . . 5858 7 75 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 7 76 . 1 1 44 44 PHE H H 1 8.73 . . . . . . . . . . . 5858 7 77 . 1 1 45 45 ASP N N 15 124.0 . . . . . . . . . . . 5858 7 78 . 1 1 45 45 ASP H H 1 8.39 . . . . . . . . . . . 5858 7 79 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 7 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 7 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 7 82 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 7 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 7 84 . 1 1 48 48 LEU H H 1 8.66 . . . . . . . . . . . 5858 7 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 7 86 . 1 1 49 49 ASN H H 1 8.07 . . . . . . . . . . . 5858 7 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 7 88 . 1 1 51 51 ALA H H 1 7.00 . . . . . . . . . . . 5858 7 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 7 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 7 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 7 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 7 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 7 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 7 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 7 96 . 1 1 55 55 ASP H H 1 8.42 . . . . . . . . . . . 5858 7 97 . 1 1 56 56 LEU N N 15 123.8 . . . . . . . . . . . 5858 7 98 . 1 1 56 56 LEU H H 1 8.14 . . . . . . . . . . . 5858 7 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 7 100 . 1 1 57 57 ALA H H 1 7.57 . . . . . . . . . . . 5858 7 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 7 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 7 103 . 1 1 59 59 SER N N 15 115.4 . . . . . . . . . . . 5858 7 104 . 1 1 59 59 SER H H 1 7.75 . . . . . . . . . . . 5858 7 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 7 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 7 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 7 108 . 1 1 61 61 SER H H 1 6.97 . . . . . . . . . . . 5858 7 109 . 1 1 62 62 HIS N N 15 120.6 . . . . . . . . . . . 5858 7 110 . 1 1 62 62 HIS H H 1 9.63 . . . . . . . . . . . 5858 7 111 . 1 1 63 63 LYS N N 15 123.4 . . . . . . . . . . . 5858 7 112 . 1 1 63 63 LYS H H 1 8.79 . . . . . . . . . . . 5858 7 113 . 1 1 64 64 GLN N N 15 120.4 . . . . . . . . . . . 5858 7 114 . 1 1 64 64 GLN H H 1 8.39 . . . . . . . . . . . 5858 7 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 7 116 . 1 1 65 65 LEU H H 1 8.23 . . . . . . . . . . . 5858 7 117 . 1 1 66 66 LEU N N 15 124.9 . . . . . . . . . . . 5858 7 118 . 1 1 66 66 LEU H H 1 9.48 . . . . . . . . . . . 5858 7 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 7 120 . 1 1 67 67 MET H H 1 8.11 . . . . . . . . . . . 5858 7 121 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 7 122 . 1 1 68 68 SER H H 1 8.38 . . . . . . . . . . . 5858 7 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 7 124 . 1 1 70 70 GLY H H 1 9.02 . . . . . . . . . . . 5858 7 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 7 126 . 1 1 71 71 GLN H H 1 7.51 . . . . . . . . . . . 5858 7 127 . 1 1 72 72 SER N N 15 115.8 . . . . . . . . . . . 5858 7 128 . 1 1 72 72 SER H H 1 8.67 . . . . . . . . . . . 5858 7 129 . 1 1 73 73 THR N N 15 116.3 . . . . . . . . . . . 5858 7 130 . 1 1 73 73 THR H H 1 8.74 . . . . . . . . . . . 5858 7 131 . 1 1 74 74 SER N N 15 118.3 . . . . . . . . . . . 5858 7 132 . 1 1 74 74 SER H H 1 8.16 . . . . . . . . . . . 5858 7 133 . 1 1 75 75 THR N N 15 121.0 . . . . . . . . . . . 5858 7 134 . 1 1 75 75 THR H H 1 9.55 . . . . . . . . . . . 5858 7 135 . 1 1 76 76 THR N N 15 127.2 . . . . . . . . . . . 5858 7 136 . 1 1 76 76 THR H H 1 9.12 . . . . . . . . . . . 5858 7 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 7 138 . 1 1 77 77 PHE H H 1 9.18 . . . . . . . . . . . 5858 7 139 . 1 1 79 79 ALA N N 15 123.1 . . . . . . . . . . . 5858 7 140 . 1 1 79 79 ALA H H 1 8.84 . . . . . . . . . . . 5858 7 141 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 7 142 . 1 1 80 80 ASP H H 1 8.01 . . . . . . . . . . . 5858 7 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 7 144 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 7 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 7 146 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 7 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 7 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 7 149 . 1 1 85 85 GLU N N 15 119.8 . . . . . . . . . . . 5858 7 150 . 1 1 85 85 GLU H H 1 8.48 . . . . . . . . . . . 5858 7 151 . 1 1 86 86 TYR N N 15 125.5 . . . . . . . . . . . 5858 7 152 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 7 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 7 154 . 1 1 87 87 THR H H 1 8.63 . . . . . . . . . . . 5858 7 155 . 1 1 88 88 PHE N N 15 126.2 . . . . . . . . . . . 5858 7 156 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 7 157 . 1 1 89 89 TYR N N 15 115.3 . . . . . . . . . . . 5858 7 158 . 1 1 89 89 TYR H H 1 8.97 . . . . . . . . . . . 5858 7 159 . 1 1 90 90 CYS N N 15 125.1 . . . . . . . . . . . 5858 7 160 . 1 1 90 90 CYS H H 1 7.75 . . . . . . . . . . . 5858 7 161 . 1 1 91 91 GLU N N 15 125.7 . . . . . . . . . . . 5858 7 162 . 1 1 91 91 GLU H H 1 10.03 . . . . . . . . . . . 5858 7 163 . 1 1 93 93 HIS N N 15 115.1 . . . . . . . . . . . 5858 7 164 . 1 1 93 93 HIS H H 1 8.54 . . . . . . . . . . . 5858 7 165 . 1 1 94 94 ARG N N 15 129.1 . . . . . . . . . . . 5858 7 166 . 1 1 94 94 ARG H H 1 8.44 . . . . . . . . . . . 5858 7 167 . 1 1 95 95 GLY N N 15 107.7 . . . . . . . . . . . 5858 7 168 . 1 1 95 95 GLY H H 1 9.10 . . . . . . . . . . . 5858 7 169 . 1 1 96 96 ALA N N 15 121.6 . . . . . . . . . . . 5858 7 170 . 1 1 96 96 ALA H H 1 7.54 . . . . . . . . . . . 5858 7 171 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 7 172 . 1 1 97 97 GLY H H 1 8.08 . . . . . . . . . . . 5858 7 173 . 1 1 98 98 MET N N 15 123.9 . . . . . . . . . . . 5858 7 174 . 1 1 98 98 MET H H 1 7.61 . . . . . . . . . . . 5858 7 175 . 1 1 99 99 VAL N N 15 126.0 . . . . . . . . . . . 5858 7 176 . 1 1 99 99 VAL H H 1 7.96 . . . . . . . . . . . 5858 7 177 . 1 1 100 100 GLY N N 15 118.0 . . . . . . . . . . . 5858 7 178 . 1 1 100 100 GLY H H 1 8.97 . . . . . . . . . . . 5858 7 179 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 7 180 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 7 181 . 1 1 102 102 ILE N N 15 127.4 . . . . . . . . . . . 5858 7 182 . 1 1 102 102 ILE H H 1 9.47 . . . . . . . . . . . 5858 7 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 7 184 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 7 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 7 186 . 1 1 104 104 VAL H H 1 9.32 . . . . . . . . . . . 5858 7 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 7 188 . 1 1 105 105 ALA H H 1 9.25 . . . . . . . . . . . 5858 7 189 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 7 190 . 1 1 106 106 GLY H H 1 7.81 . . . . . . . . . . . 5858 7 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_8 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_8 _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 . 5858 8 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 THR N N 15 125.5 . . . . . . . . . . . 5858 8 2 . 1 1 3 3 THR H H 1 8.79 . . . . . . . . . . . 5858 8 3 . 1 1 4 4 TYR N N 15 127.1 . . . . . . . . . . . 5858 8 4 . 1 1 4 4 TYR H H 1 8.85 . . . . . . . . . . . 5858 8 5 . 1 1 5 5 THR N N 15 118.2 . . . . . . . . . . . 5858 8 6 . 1 1 5 5 THR H H 1 8.62 . . . . . . . . . . . 5858 8 7 . 1 1 6 6 VAL N N 15 129.5 . . . . . . . . . . . 5858 8 8 . 1 1 6 6 VAL H H 1 9.29 . . . . . . . . . . . 5858 8 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 8 10 . 1 1 7 7 LYS H H 1 9.10 . . . . . . . . . . . 5858 8 11 . 1 1 8 8 LEU N N 15 121.7 . . . . . . . . . . . 5858 8 12 . 1 1 8 8 LEU H H 1 8.86 . . . . . . . . . . . 5858 8 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 8 14 . 1 1 9 9 GLY H H 1 7.62 . . . . . . . . . . . 5858 8 15 . 1 1 10 10 SER N N 15 119.8 . . . . . . . . . . . 5858 8 16 . 1 1 10 10 SER H H 1 8.70 . . . . . . . . . . . 5858 8 17 . 1 1 11 11 ASP N N 15 120.9 . . . . . . . . . . . 5858 8 18 . 1 1 11 11 ASP H H 1 9.46 . . . . . . . . . . . 5858 8 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 8 20 . 1 1 12 12 LYS H H 1 7.51 . . . . . . . . . . . 5858 8 21 . 1 1 13 13 GLY N N 15 108.8 . . . . . . . . . . . 5858 8 22 . 1 1 13 13 GLY H H 1 8.31 . . . . . . . . . . . 5858 8 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 8 24 . 1 1 14 14 LEU H H 1 7.47 . . . . . . . . . . . 5858 8 25 . 1 1 15 15 LEU N N 15 125.2 . . . . . . . . . . . 5858 8 26 . 1 1 15 15 LEU H H 1 8.50 . . . . . . . . . . . 5858 8 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 8 28 . 1 1 16 16 VAL H H 1 7.53 . . . . . . . . . . . 5858 8 29 . 1 1 17 17 PHE N N 15 120.4 . . . . . . . . . . . 5858 8 30 . 1 1 17 17 PHE H H 1 8.73 . . . . . . . . . . . 5858 8 31 . 1 1 18 18 GLU N N 15 122.3 . . . . . . . . . . . 5858 8 32 . 1 1 18 18 GLU H H 1 9.00 . . . . . . . . . . . 5858 8 33 . 1 1 20 20 ALA N N 15 116.9 . . . . . . . . . . . 5858 8 34 . 1 1 20 20 ALA H H 1 8.10 . . . . . . . . . . . 5858 8 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 8 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 8 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 8 38 . 1 1 22 22 LEU H H 1 7.76 . . . . . . . . . . . 5858 8 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 8 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 8 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 8 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 8 43 . 1 1 25 25 LYS N N 15 119.6 . . . . . . . . . . . 5858 8 44 . 1 1 25 25 LYS H H 1 8.96 . . . . . . . . . . . 5858 8 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 8 46 . 1 1 27 27 GLY H H 1 7.11 . . . . . . . . . . . 5858 8 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 8 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 8 49 . 1 1 29 29 THR N N 15 114.7 . . . . . . . . . . . 5858 8 50 . 1 1 29 29 THR H H 1 8.66 . . . . . . . . . . . 5858 8 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 8 52 . 1 1 30 30 VAL H H 1 9.16 . . . . . . . . . . . 5858 8 53 . 1 1 31 31 GLU N N 15 128.6 . . . . . . . . . . . 5858 8 54 . 1 1 31 31 GLU H H 1 9.24 . . . . . . . . . . . 5858 8 55 . 1 1 32 32 PHE N N 15 126.0 . . . . . . . . . . . 5858 8 56 . 1 1 32 32 PHE H H 1 9.18 . . . . . . . . . . . 5858 8 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 8 58 . 1 1 33 33 LEU H H 1 8.96 . . . . . . . . . . . 5858 8 59 . 1 1 34 34 ASN N N 15 127.3 . . . . . . . . . . . 5858 8 60 . 1 1 34 34 ASN H H 1 9.35 . . . . . . . . . . . 5858 8 61 . 1 1 35 35 ASN N N 15 129.6 . . . . . . . . . . . 5858 8 62 . 1 1 35 35 ASN H H 1 8.73 . . . . . . . . . . . 5858 8 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 8 64 . 1 1 36 36 LYS H H 1 8.16 . . . . . . . . . . . 5858 8 65 . 1 1 37 37 VAL N N 15 116.0 . . . . . . . . . . . 5858 8 66 . 1 1 37 37 VAL H H 1 9.00 . . . . . . . . . . . 5858 8 67 . 1 1 40 40 HIS N N 15 112.0 . . . . . . . . . . . 5858 8 68 . 1 1 40 40 HIS H H 1 7.27 . . . . . . . . . . . 5858 8 69 . 1 1 41 41 ASN N N 15 122.7 . . . . . . . . . . . 5858 8 70 . 1 1 41 41 ASN H H 1 9.74 . . . . . . . . . . . 5858 8 71 . 1 1 42 42 VAL N N 15 109.1 . . . . . . . . . . . 5858 8 72 . 1 1 42 42 VAL H H 1 6.95 . . . . . . . . . . . 5858 8 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 8 74 . 1 1 43 43 VAL H H 1 9.41 . . . . . . . . . . . 5858 8 75 . 1 1 44 44 PHE N N 15 125.6 . . . . . . . . . . . 5858 8 76 . 1 1 44 44 PHE H H 1 8.74 . . . . . . . . . . . 5858 8 77 . 1 1 45 45 ASP N N 15 124.0 . . . . . . . . . . . 5858 8 78 . 1 1 45 45 ASP H H 1 8.40 . . . . . . . . . . . 5858 8 79 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 8 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 8 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 8 82 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 8 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 8 84 . 1 1 48 48 LEU H H 1 8.66 . . . . . . . . . . . 5858 8 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 8 86 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 8 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 8 88 . 1 1 51 51 ALA H H 1 7.00 . . . . . . . . . . . 5858 8 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 8 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 8 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 8 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 8 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 8 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 8 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 8 96 . 1 1 55 55 ASP H H 1 8.42 . . . . . . . . . . . 5858 8 97 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 8 98 . 1 1 56 56 LEU H H 1 8.15 . . . . . . . . . . . 5858 8 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 8 100 . 1 1 57 57 ALA H H 1 7.58 . . . . . . . . . . . 5858 8 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 8 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 8 103 . 1 1 59 59 SER N N 15 115.4 . . . . . . . . . . . 5858 8 104 . 1 1 59 59 SER H H 1 7.74 . . . . . . . . . . . 5858 8 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 8 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 8 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 8 108 . 1 1 61 61 SER H H 1 6.97 . . . . . . . . . . . 5858 8 109 . 1 1 62 62 HIS N N 15 120.4 . . . . . . . . . . . 5858 8 110 . 1 1 62 62 HIS H H 1 9.61 . . . . . . . . . . . 5858 8 111 . 1 1 63 63 LYS N N 15 123.5 . . . . . . . . . . . 5858 8 112 . 1 1 63 63 LYS H H 1 8.82 . . . . . . . . . . . 5858 8 113 . 1 1 64 64 GLN N N 15 120.5 . . . . . . . . . . . 5858 8 114 . 1 1 64 64 GLN H H 1 8.41 . . . . . . . . . . . 5858 8 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 8 116 . 1 1 65 65 LEU H H 1 8.25 . . . . . . . . . . . 5858 8 117 . 1 1 66 66 LEU N N 15 124.8 . . . . . . . . . . . 5858 8 118 . 1 1 66 66 LEU H H 1 9.44 . . . . . . . . . . . 5858 8 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 8 120 . 1 1 67 67 MET H H 1 8.13 . . . . . . . . . . . 5858 8 121 . 1 1 68 68 SER N N 15 113.9 . . . . . . . . . . . 5858 8 122 . 1 1 68 68 SER H H 1 8.38 . . . . . . . . . . . 5858 8 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 8 124 . 1 1 70 70 GLY H H 1 9.00 . . . . . . . . . . . 5858 8 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 8 126 . 1 1 71 71 GLN H H 1 7.51 . . . . . . . . . . . 5858 8 127 . 1 1 72 72 SER N N 15 115.8 . . . . . . . . . . . 5858 8 128 . 1 1 72 72 SER H H 1 8.68 . . . . . . . . . . . 5858 8 129 . 1 1 73 73 THR N N 15 116.1 . . . . . . . . . . . 5858 8 130 . 1 1 73 73 THR H H 1 8.73 . . . . . . . . . . . 5858 8 131 . 1 1 74 74 SER N N 15 118.3 . . . . . . . . . . . 5858 8 132 . 1 1 74 74 SER H H 1 8.16 . . . . . . . . . . . 5858 8 133 . 1 1 75 75 THR N N 15 121.0 . . . . . . . . . . . 5858 8 134 . 1 1 75 75 THR H H 1 9.53 . . . . . . . . . . . 5858 8 135 . 1 1 76 76 THR N N 15 127.2 . . . . . . . . . . . 5858 8 136 . 1 1 76 76 THR H H 1 9.12 . . . . . . . . . . . 5858 8 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 8 138 . 1 1 77 77 PHE H H 1 9.17 . . . . . . . . . . . 5858 8 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 8 140 . 1 1 79 79 ALA H H 1 8.83 . . . . . . . . . . . 5858 8 141 . 1 1 80 80 ASP N N 15 113.1 . . . . . . . . . . . 5858 8 142 . 1 1 80 80 ASP H H 1 7.99 . . . . . . . . . . . 5858 8 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 8 144 . 1 1 81 81 ALA H H 1 7.58 . . . . . . . . . . . 5858 8 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 8 146 . 1 1 83 83 ALA H H 1 8.38 . . . . . . . . . . . 5858 8 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 8 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 8 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 8 150 . 1 1 85 85 GLU H H 1 8.49 . . . . . . . . . . . 5858 8 151 . 1 1 86 86 TYR N N 15 125.5 . . . . . . . . . . . 5858 8 152 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 8 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 8 154 . 1 1 87 87 THR H H 1 8.63 . . . . . . . . . . . 5858 8 155 . 1 1 88 88 PHE N N 15 126.1 . . . . . . . . . . . 5858 8 156 . 1 1 88 88 PHE H H 1 8.58 . . . . . . . . . . . 5858 8 157 . 1 1 89 89 TYR N N 15 115.2 . . . . . . . . . . . 5858 8 158 . 1 1 89 89 TYR H H 1 8.99 . . . . . . . . . . . 5858 8 159 . 1 1 90 90 CYS N N 15 124.8 . . . . . . . . . . . 5858 8 160 . 1 1 90 90 CYS H H 1 7.76 . . . . . . . . . . . 5858 8 161 . 1 1 91 91 GLU N N 15 125.7 . . . . . . . . . . . 5858 8 162 . 1 1 91 91 GLU H H 1 10.03 . . . . . . . . . . . 5858 8 163 . 1 1 94 94 ARG N N 15 128.9 . . . . . . . . . . . 5858 8 164 . 1 1 94 94 ARG H H 1 8.37 . . . . . . . . . . . 5858 8 165 . 1 1 95 95 GLY N N 15 107.7 . . . . . . . . . . . 5858 8 166 . 1 1 95 95 GLY H H 1 9.08 . . . . . . . . . . . 5858 8 167 . 1 1 96 96 ALA N N 15 121.4 . . . . . . . . . . . 5858 8 168 . 1 1 96 96 ALA H H 1 7.50 . . . . . . . . . . . 5858 8 169 . 1 1 97 97 GLY N N 15 106.3 . . . . . . . . . . . 5858 8 170 . 1 1 97 97 GLY H H 1 8.11 . . . . . . . . . . . 5858 8 171 . 1 1 98 98 MET N N 15 123.4 . . . . . . . . . . . 5858 8 172 . 1 1 98 98 MET H H 1 7.56 . . . . . . . . . . . 5858 8 173 . 1 1 99 99 VAL N N 15 126.2 . . . . . . . . . . . 5858 8 174 . 1 1 99 99 VAL H H 1 7.96 . . . . . . . . . . . 5858 8 175 . 1 1 100 100 GLY N N 15 117.9 . . . . . . . . . . . 5858 8 176 . 1 1 100 100 GLY H H 1 8.95 . . . . . . . . . . . 5858 8 177 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 8 178 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 8 179 . 1 1 102 102 ILE N N 15 127.4 . . . . . . . . . . . 5858 8 180 . 1 1 102 102 ILE H H 1 9.47 . . . . . . . . . . . 5858 8 181 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 8 182 . 1 1 103 103 THR H H 1 9.27 . . . . . . . . . . . 5858 8 183 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 8 184 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 8 185 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 8 186 . 1 1 105 105 ALA H H 1 9.24 . . . . . . . . . . . 5858 8 187 . 1 1 106 106 GLY N N 15 113.7 . . . . . . . . . . . 5858 8 188 . 1 1 106 106 GLY H H 1 7.82 . . . . . . . . . . . 5858 8 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_9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_9 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 9 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_9 _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 . 5858 9 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 THR N N 15 125.4 . . . . . . . . . . . 5858 9 2 . 1 1 3 3 THR H H 1 8.78 . . . . . . . . . . . 5858 9 3 . 1 1 4 4 TYR N N 15 127.1 . . . . . . . . . . . 5858 9 4 . 1 1 4 4 TYR H H 1 8.86 . . . . . . . . . . . 5858 9 5 . 1 1 5 5 THR N N 15 118.1 . . . . . . . . . . . 5858 9 6 . 1 1 5 5 THR H H 1 8.63 . . . . . . . . . . . 5858 9 7 . 1 1 6 6 VAL N N 15 129.4 . . . . . . . . . . . 5858 9 8 . 1 1 6 6 VAL H H 1 9.28 . . . . . . . . . . . 5858 9 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 9 10 . 1 1 7 7 LYS H H 1 9.11 . . . . . . . . . . . 5858 9 11 . 1 1 8 8 LEU N N 15 121.6 . . . . . . . . . . . 5858 9 12 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 9 13 . 1 1 9 9 GLY N N 15 114.8 . . . . . . . . . . . 5858 9 14 . 1 1 9 9 GLY H H 1 7.59 . . . . . . . . . . . 5858 9 15 . 1 1 10 10 SER N N 15 119.8 . . . . . . . . . . . 5858 9 16 . 1 1 10 10 SER H H 1 8.72 . . . . . . . . . . . 5858 9 17 . 1 1 11 11 ASP N N 15 120.9 . . . . . . . . . . . 5858 9 18 . 1 1 11 11 ASP H H 1 9.42 . . . . . . . . . . . 5858 9 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 9 20 . 1 1 12 12 LYS H H 1 7.50 . . . . . . . . . . . 5858 9 21 . 1 1 13 13 GLY N N 15 108.7 . . . . . . . . . . . 5858 9 22 . 1 1 13 13 GLY H H 1 8.30 . . . . . . . . . . . 5858 9 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 9 24 . 1 1 14 14 LEU H H 1 7.48 . . . . . . . . . . . 5858 9 25 . 1 1 15 15 LEU N N 15 125.4 . . . . . . . . . . . 5858 9 26 . 1 1 15 15 LEU H H 1 8.57 . . . . . . . . . . . 5858 9 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 9 28 . 1 1 16 16 VAL H H 1 7.56 . . . . . . . . . . . 5858 9 29 . 1 1 17 17 PHE N N 15 120.8 . . . . . . . . . . . 5858 9 30 . 1 1 17 17 PHE H H 1 8.78 . . . . . . . . . . . 5858 9 31 . 1 1 18 18 GLU N N 15 122.4 . . . . . . . . . . . 5858 9 32 . 1 1 18 18 GLU H H 1 9.00 . . . . . . . . . . . 5858 9 33 . 1 1 20 20 ALA N N 15 116.6 . . . . . . . . . . . 5858 9 34 . 1 1 20 20 ALA H H 1 8.04 . . . . . . . . . . . 5858 9 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 9 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 9 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 9 38 . 1 1 22 22 LEU H H 1 7.75 . . . . . . . . . . . 5858 9 39 . 1 1 23 23 THR N N 15 121.2 . . . . . . . . . . . 5858 9 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 9 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 9 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 9 43 . 1 1 25 25 LYS N N 15 119.5 . . . . . . . . . . . 5858 9 44 . 1 1 25 25 LYS H H 1 8.94 . . . . . . . . . . . 5858 9 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 9 46 . 1 1 27 27 GLY H H 1 7.11 . . . . . . . . . . . 5858 9 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 9 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 9 49 . 1 1 29 29 THR N N 15 114.7 . . . . . . . . . . . 5858 9 50 . 1 1 29 29 THR H H 1 8.64 . . . . . . . . . . . 5858 9 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 9 52 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 9 53 . 1 1 31 31 GLU N N 15 128.5 . . . . . . . . . . . 5858 9 54 . 1 1 31 31 GLU H H 1 9.25 . . . . . . . . . . . 5858 9 55 . 1 1 32 32 PHE N N 15 126.1 . . . . . . . . . . . 5858 9 56 . 1 1 32 32 PHE H H 1 9.20 . . . . . . . . . . . 5858 9 57 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 9 58 . 1 1 33 33 LEU H H 1 8.95 . . . . . . . . . . . 5858 9 59 . 1 1 34 34 ASN N N 15 127.2 . . . . . . . . . . . 5858 9 60 . 1 1 34 34 ASN H H 1 9.36 . . . . . . . . . . . 5858 9 61 . 1 1 35 35 ASN N N 15 129.6 . . . . . . . . . . . 5858 9 62 . 1 1 35 35 ASN H H 1 8.68 . . . . . . . . . . . 5858 9 63 . 1 1 36 36 LYS N N 15 116.9 . . . . . . . . . . . 5858 9 64 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 9 65 . 1 1 37 37 VAL N N 15 116.3 . . . . . . . . . . . 5858 9 66 . 1 1 37 37 VAL H H 1 9.04 . . . . . . . . . . . 5858 9 67 . 1 1 40 40 HIS N N 15 111.7 . . . . . . . . . . . 5858 9 68 . 1 1 40 40 HIS H H 1 7.33 . . . . . . . . . . . 5858 9 69 . 1 1 41 41 ASN N N 15 122.5 . . . . . . . . . . . 5858 9 70 . 1 1 41 41 ASN H H 1 9.65 . . . . . . . . . . . 5858 9 71 . 1 1 42 42 VAL N N 15 109.2 . . . . . . . . . . . 5858 9 72 . 1 1 42 42 VAL H H 1 6.96 . . . . . . . . . . . 5858 9 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 9 74 . 1 1 43 43 VAL H H 1 9.38 . . . . . . . . . . . 5858 9 75 . 1 1 44 44 PHE N N 15 125.7 . . . . . . . . . . . 5858 9 76 . 1 1 44 44 PHE H H 1 8.76 . . . . . . . . . . . 5858 9 77 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 9 78 . 1 1 45 45 ASP H H 1 8.40 . . . . . . . . . . . 5858 9 79 . 1 1 46 46 ALA N N 15 128.3 . . . . . . . . . . . 5858 9 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 9 81 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 9 82 . 1 1 47 47 ALA H H 1 8.47 . . . . . . . . . . . 5858 9 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 9 84 . 1 1 48 48 LEU H H 1 8.65 . . . . . . . . . . . 5858 9 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 9 86 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 9 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 9 88 . 1 1 51 51 ALA H H 1 7.01 . . . . . . . . . . . 5858 9 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 9 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 9 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 9 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 9 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 9 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 9 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 9 96 . 1 1 55 55 ASP H H 1 8.43 . . . . . . . . . . . 5858 9 97 . 1 1 56 56 LEU N N 15 123.8 . . . . . . . . . . . 5858 9 98 . 1 1 56 56 LEU H H 1 8.15 . . . . . . . . . . . 5858 9 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 9 100 . 1 1 57 57 ALA H H 1 7.59 . . . . . . . . . . . 5858 9 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 9 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 9 103 . 1 1 59 59 SER N N 15 115.4 . . . . . . . . . . . 5858 9 104 . 1 1 59 59 SER H H 1 7.75 . . . . . . . . . . . 5858 9 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 9 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 9 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 9 108 . 1 1 61 61 SER H H 1 6.98 . . . . . . . . . . . 5858 9 109 . 1 1 62 62 HIS N N 15 120.3 . . . . . . . . . . . 5858 9 110 . 1 1 62 62 HIS H H 1 9.59 . . . . . . . . . . . 5858 9 111 . 1 1 63 63 LYS N N 15 123.6 . . . . . . . . . . . 5858 9 112 . 1 1 63 63 LYS H H 1 8.85 . . . . . . . . . . . 5858 9 113 . 1 1 64 64 GLN N N 15 120.6 . . . . . . . . . . . 5858 9 114 . 1 1 64 64 GLN H H 1 8.44 . . . . . . . . . . . 5858 9 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 9 116 . 1 1 65 65 LEU H H 1 8.27 . . . . . . . . . . . 5858 9 117 . 1 1 66 66 LEU N N 15 124.7 . . . . . . . . . . . 5858 9 118 . 1 1 66 66 LEU H H 1 9.41 . . . . . . . . . . . 5858 9 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 9 120 . 1 1 67 67 MET H H 1 8.16 . . . . . . . . . . . 5858 9 121 . 1 1 68 68 SER N N 15 114.2 . . . . . . . . . . . 5858 9 122 . 1 1 68 68 SER H H 1 8.41 . . . . . . . . . . . 5858 9 123 . 1 1 70 70 GLY N N 15 112.7 . . . . . . . . . . . 5858 9 124 . 1 1 70 70 GLY H H 1 8.98 . . . . . . . . . . . 5858 9 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 9 126 . 1 1 71 71 GLN H H 1 7.51 . . . . . . . . . . . 5858 9 127 . 1 1 72 72 SER N N 15 115.7 . . . . . . . . . . . 5858 9 128 . 1 1 72 72 SER H H 1 8.68 . . . . . . . . . . . 5858 9 129 . 1 1 73 73 THR N N 15 115.8 . . . . . . . . . . . 5858 9 130 . 1 1 73 73 THR H H 1 8.74 . . . . . . . . . . . 5858 9 131 . 1 1 74 74 SER N N 15 118.4 . . . . . . . . . . . 5858 9 132 . 1 1 74 74 SER H H 1 8.16 . . . . . . . . . . . 5858 9 133 . 1 1 75 75 THR N N 15 121.0 . . . . . . . . . . . 5858 9 134 . 1 1 75 75 THR H H 1 9.51 . . . . . . . . . . . 5858 9 135 . 1 1 76 76 THR N N 15 127.2 . . . . . . . . . . . 5858 9 136 . 1 1 76 76 THR H H 1 9.13 . . . . . . . . . . . 5858 9 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 9 138 . 1 1 77 77 PHE H H 1 9.17 . . . . . . . . . . . 5858 9 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 9 140 . 1 1 79 79 ALA H H 1 8.83 . . . . . . . . . . . 5858 9 141 . 1 1 80 80 ASP N N 15 113.0 . . . . . . . . . . . 5858 9 142 . 1 1 80 80 ASP H H 1 7.98 . . . . . . . . . . . 5858 9 143 . 1 1 81 81 ALA N N 15 124.7 . . . . . . . . . . . 5858 9 144 . 1 1 81 81 ALA H H 1 7.59 . . . . . . . . . . . 5858 9 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 9 146 . 1 1 83 83 ALA H H 1 8.39 . . . . . . . . . . . 5858 9 147 . 1 1 84 84 GLY N N 15 107.3 . . . . . . . . . . . 5858 9 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 9 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 9 150 . 1 1 85 85 GLU H H 1 8.49 . . . . . . . . . . . 5858 9 151 . 1 1 86 86 TYR N N 15 125.5 . . . . . . . . . . . 5858 9 152 . 1 1 86 86 TYR H H 1 10.17 . . . . . . . . . . . 5858 9 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 9 154 . 1 1 87 87 THR H H 1 8.64 . . . . . . . . . . . 5858 9 155 . 1 1 88 88 PHE N N 15 126.0 . . . . . . . . . . . 5858 9 156 . 1 1 88 88 PHE H H 1 8.57 . . . . . . . . . . . 5858 9 157 . 1 1 89 89 TYR N N 15 115.2 . . . . . . . . . . . 5858 9 158 . 1 1 89 89 TYR H H 1 9.03 . . . . . . . . . . . 5858 9 159 . 1 1 90 90 CYS N N 15 124.5 . . . . . . . . . . . 5858 9 160 . 1 1 90 90 CYS H H 1 7.77 . . . . . . . . . . . 5858 9 161 . 1 1 91 91 GLU N N 15 125.8 . . . . . . . . . . . 5858 9 162 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 9 163 . 1 1 93 93 HIS N N 15 113.4 . . . . . . . . . . . 5858 9 164 . 1 1 93 93 HIS H H 1 8.32 . . . . . . . . . . . 5858 9 165 . 1 1 94 94 ARG N N 15 128.7 . . . . . . . . . . . 5858 9 166 . 1 1 94 94 ARG H H 1 8.29 . . . . . . . . . . . 5858 9 167 . 1 1 95 95 GLY N N 15 107.8 . . . . . . . . . . . 5858 9 168 . 1 1 95 95 GLY H H 1 9.07 . . . . . . . . . . . 5858 9 169 . 1 1 96 96 ALA N N 15 121.3 . . . . . . . . . . . 5858 9 170 . 1 1 96 96 ALA H H 1 7.46 . . . . . . . . . . . 5858 9 171 . 1 1 97 97 GLY N N 15 106.2 . . . . . . . . . . . 5858 9 172 . 1 1 97 97 GLY H H 1 8.13 . . . . . . . . . . . 5858 9 173 . 1 1 98 98 MET N N 15 122.9 . . . . . . . . . . . 5858 9 174 . 1 1 98 98 MET H H 1 7.51 . . . . . . . . . . . 5858 9 175 . 1 1 99 99 VAL N N 15 126.4 . . . . . . . . . . . 5858 9 176 . 1 1 99 99 VAL H H 1 7.98 . . . . . . . . . . . 5858 9 177 . 1 1 100 100 GLY N N 15 117.8 . . . . . . . . . . . 5858 9 178 . 1 1 100 100 GLY H H 1 8.94 . . . . . . . . . . . 5858 9 179 . 1 1 101 101 LYS N N 15 117.7 . . . . . . . . . . . 5858 9 180 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 9 181 . 1 1 102 102 ILE N N 15 127.4 . . . . . . . . . . . 5858 9 182 . 1 1 102 102 ILE H H 1 9.47 . . . . . . . . . . . 5858 9 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 9 184 . 1 1 103 103 THR H H 1 9.26 . . . . . . . . . . . 5858 9 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 9 186 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 9 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 9 188 . 1 1 105 105 ALA H H 1 9.24 . . . . . . . . . . . 5858 9 189 . 1 1 106 106 GLY N N 15 113.5 . . . . . . . . . . . 5858 9 190 . 1 1 106 106 GLY H H 1 7.84 . . . . . . . . . . . 5858 9 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_10 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_10 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 10 _Assigned_chem_shift_list.Sample_condition_list_ID 10 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_10 _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 . 5858 10 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 THR N N 15 125.2 . . . . . . . . . . . 5858 10 2 . 1 1 3 3 THR H H 1 8.76 . . . . . . . . . . . 5858 10 3 . 1 1 4 4 TYR N N 15 127.1 . . . . . . . . . . . 5858 10 4 . 1 1 4 4 TYR H H 1 8.87 . . . . . . . . . . . 5858 10 5 . 1 1 5 5 THR N N 15 117.9 . . . . . . . . . . . 5858 10 6 . 1 1 5 5 THR H H 1 8.64 . . . . . . . . . . . 5858 10 7 . 1 1 6 6 VAL N N 15 129.3 . . . . . . . . . . . 5858 10 8 . 1 1 6 6 VAL H H 1 9.27 . . . . . . . . . . . 5858 10 9 . 1 1 7 7 LYS N N 15 126.7 . . . . . . . . . . . 5858 10 10 . 1 1 7 7 LYS H H 1 9.12 . . . . . . . . . . . 5858 10 11 . 1 1 8 8 LEU N N 15 121.5 . . . . . . . . . . . 5858 10 12 . 1 1 8 8 LEU H H 1 8.87 . . . . . . . . . . . 5858 10 13 . 1 1 9 9 GLY N N 15 114.8 . . . . . . . . . . . 5858 10 14 . 1 1 9 9 GLY H H 1 7.54 . . . . . . . . . . . 5858 10 15 . 1 1 10 10 SER N N 15 119.8 . . . . . . . . . . . 5858 10 16 . 1 1 10 10 SER H H 1 8.75 . . . . . . . . . . . 5858 10 17 . 1 1 11 11 ASP N N 15 120.8 . . . . . . . . . . . 5858 10 18 . 1 1 11 11 ASP H H 1 9.35 . . . . . . . . . . . 5858 10 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 10 20 . 1 1 12 12 LYS H H 1 7.50 . . . . . . . . . . . 5858 10 21 . 1 1 13 13 GLY N N 15 108.6 . . . . . . . . . . . 5858 10 22 . 1 1 13 13 GLY H H 1 8.28 . . . . . . . . . . . 5858 10 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 10 24 . 1 1 14 14 LEU H H 1 7.49 . . . . . . . . . . . 5858 10 25 . 1 1 15 15 LEU N N 15 125.5 . . . . . . . . . . . 5858 10 26 . 1 1 15 15 LEU H H 1 8.63 . . . . . . . . . . . 5858 10 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 10 28 . 1 1 16 16 VAL H H 1 7.59 . . . . . . . . . . . 5858 10 29 . 1 1 17 17 PHE N N 15 121.0 . . . . . . . . . . . 5858 10 30 . 1 1 17 17 PHE H H 1 8.83 . . . . . . . . . . . 5858 10 31 . 1 1 18 18 GLU N N 15 122.5 . . . . . . . . . . . 5858 10 32 . 1 1 18 18 GLU H H 1 9.00 . . . . . . . . . . . 5858 10 33 . 1 1 20 20 ALA N N 15 116.5 . . . . . . . . . . . 5858 10 34 . 1 1 20 20 ALA H H 1 8.00 . . . . . . . . . . . 5858 10 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 10 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 10 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 10 38 . 1 1 22 22 LEU H H 1 7.74 . . . . . . . . . . . 5858 10 39 . 1 1 23 23 THR N N 15 121.2 . . . . . . . . . . . 5858 10 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 10 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 10 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 10 43 . 1 1 25 25 LYS N N 15 119.5 . . . . . . . . . . . 5858 10 44 . 1 1 25 25 LYS H H 1 8.90 . . . . . . . . . . . 5858 10 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 10 46 . 1 1 27 27 GLY H H 1 7.12 . . . . . . . . . . . 5858 10 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 10 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 10 49 . 1 1 29 29 THR N N 15 114.7 . . . . . . . . . . . 5858 10 50 . 1 1 29 29 THR H H 1 8.61 . . . . . . . . . . . 5858 10 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 10 52 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 10 53 . 1 1 31 31 GLU N N 15 128.3 . . . . . . . . . . . 5858 10 54 . 1 1 31 31 GLU H H 1 9.25 . . . . . . . . . . . 5858 10 55 . 1 1 32 32 PHE N N 15 126.3 . . . . . . . . . . . 5858 10 56 . 1 1 32 32 PHE H H 1 9.22 . . . . . . . . . . . 5858 10 57 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 10 58 . 1 1 33 33 LEU H H 1 8.94 . . . . . . . . . . . 5858 10 59 . 1 1 34 34 ASN N N 15 127.2 . . . . . . . . . . . 5858 10 60 . 1 1 34 34 ASN H H 1 9.37 . . . . . . . . . . . 5858 10 61 . 1 1 35 35 ASN N N 15 129.5 . . . . . . . . . . . 5858 10 62 . 1 1 35 35 ASN H H 1 8.63 . . . . . . . . . . . 5858 10 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 10 64 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 10 65 . 1 1 37 37 VAL N N 15 116.6 . . . . . . . . . . . 5858 10 66 . 1 1 37 37 VAL H H 1 9.08 . . . . . . . . . . . 5858 10 67 . 1 1 40 40 HIS N N 15 111.4 . . . . . . . . . . . 5858 10 68 . 1 1 40 40 HIS H H 1 7.38 . . . . . . . . . . . 5858 10 69 . 1 1 41 41 ASN N N 15 122.2 . . . . . . . . . . . 5858 10 70 . 1 1 41 41 ASN H H 1 9.56 . . . . . . . . . . . 5858 10 71 . 1 1 42 42 VAL N N 15 109.4 . . . . . . . . . . . 5858 10 72 . 1 1 42 42 VAL H H 1 6.97 . . . . . . . . . . . 5858 10 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 10 74 . 1 1 43 43 VAL H H 1 9.36 . . . . . . . . . . . 5858 10 75 . 1 1 44 44 PHE N N 15 125.7 . . . . . . . . . . . 5858 10 76 . 1 1 44 44 PHE H H 1 8.78 . . . . . . . . . . . 5858 10 77 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 10 78 . 1 1 45 45 ASP H H 1 8.41 . . . . . . . . . . . 5858 10 79 . 1 1 46 46 ALA N N 15 128.4 . . . . . . . . . . . 5858 10 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 10 81 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 10 82 . 1 1 47 47 ALA H H 1 8.47 . . . . . . . . . . . 5858 10 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 10 84 . 1 1 48 48 LEU H H 1 8.63 . . . . . . . . . . . 5858 10 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 10 86 . 1 1 49 49 ASN H H 1 8.06 . . . . . . . . . . . 5858 10 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 10 88 . 1 1 51 51 ALA H H 1 7.00 . . . . . . . . . . . 5858 10 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 10 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 10 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 10 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 10 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 10 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 10 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 10 96 . 1 1 55 55 ASP H H 1 8.44 . . . . . . . . . . . 5858 10 97 . 1 1 56 56 LEU N N 15 123.8 . . . . . . . . . . . 5858 10 98 . 1 1 56 56 LEU H H 1 8.15 . . . . . . . . . . . 5858 10 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 10 100 . 1 1 57 57 ALA H H 1 7.58 . . . . . . . . . . . 5858 10 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 10 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 10 103 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 10 104 . 1 1 59 59 SER H H 1 7.75 . . . . . . . . . . . 5858 10 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 10 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 10 107 . 1 1 61 61 SER N N 15 111.3 . . . . . . . . . . . 5858 10 108 . 1 1 61 61 SER H H 1 6.98 . . . . . . . . . . . 5858 10 109 . 1 1 62 62 HIS N N 15 120.2 . . . . . . . . . . . 5858 10 110 . 1 1 62 62 HIS H H 1 9.57 . . . . . . . . . . . 5858 10 111 . 1 1 63 63 LYS N N 15 123.7 . . . . . . . . . . . 5858 10 112 . 1 1 63 63 LYS H H 1 8.87 . . . . . . . . . . . 5858 10 113 . 1 1 64 64 GLN N N 15 120.7 . . . . . . . . . . . 5858 10 114 . 1 1 64 64 GLN H H 1 8.46 . . . . . . . . . . . 5858 10 115 . 1 1 65 65 LEU N N 15 121.7 . . . . . . . . . . . 5858 10 116 . 1 1 65 65 LEU H H 1 8.28 . . . . . . . . . . . 5858 10 117 . 1 1 66 66 LEU N N 15 124.6 . . . . . . . . . . . 5858 10 118 . 1 1 66 66 LEU H H 1 9.37 . . . . . . . . . . . 5858 10 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 10 120 . 1 1 67 67 MET H H 1 8.18 . . . . . . . . . . . 5858 10 121 . 1 1 68 68 SER N N 15 114.2 . . . . . . . . . . . 5858 10 122 . 1 1 68 68 SER H H 1 8.41 . . . . . . . . . . . 5858 10 123 . 1 1 70 70 GLY N N 15 112.7 . . . . . . . . . . . 5858 10 124 . 1 1 70 70 GLY H H 1 8.97 . . . . . . . . . . . 5858 10 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 10 126 . 1 1 71 71 GLN H H 1 7.51 . . . . . . . . . . . 5858 10 127 . 1 1 72 72 SER N N 15 115.7 . . . . . . . . . . . 5858 10 128 . 1 1 72 72 SER H H 1 8.70 . . . . . . . . . . . 5858 10 129 . 1 1 73 73 THR N N 15 115.6 . . . . . . . . . . . 5858 10 130 . 1 1 73 73 THR H H 1 8.73 . . . . . . . . . . . 5858 10 131 . 1 1 74 74 SER N N 15 118.4 . . . . . . . . . . . 5858 10 132 . 1 1 74 74 SER H H 1 8.16 . . . . . . . . . . . 5858 10 133 . 1 1 75 75 THR N N 15 120.9 . . . . . . . . . . . 5858 10 134 . 1 1 75 75 THR H H 1 9.50 . . . . . . . . . . . 5858 10 135 . 1 1 76 76 THR N N 15 127.2 . . . . . . . . . . . 5858 10 136 . 1 1 76 76 THR H H 1 9.13 . . . . . . . . . . . 5858 10 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 10 138 . 1 1 77 77 PHE H H 1 9.16 . . . . . . . . . . . 5858 10 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 10 140 . 1 1 79 79 ALA H H 1 8.82 . . . . . . . . . . . 5858 10 141 . 1 1 80 80 ASP N N 15 112.8 . . . . . . . . . . . 5858 10 142 . 1 1 80 80 ASP H H 1 7.94 . . . . . . . . . . . 5858 10 143 . 1 1 81 81 ALA N N 15 124.7 . . . . . . . . . . . 5858 10 144 . 1 1 81 81 ALA H H 1 7.60 . . . . . . . . . . . 5858 10 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 10 146 . 1 1 83 83 ALA H H 1 8.39 . . . . . . . . . . . 5858 10 147 . 1 1 84 84 GLY N N 15 107.3 . . . . . . . . . . . 5858 10 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 10 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 10 150 . 1 1 85 85 GLU H H 1 8.49 . . . . . . . . . . . 5858 10 151 . 1 1 86 86 TYR N N 15 125.4 . . . . . . . . . . . 5858 10 152 . 1 1 86 86 TYR H H 1 10.16 . . . . . . . . . . . 5858 10 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 10 154 . 1 1 87 87 THR H H 1 8.64 . . . . . . . . . . . 5858 10 155 . 1 1 88 88 PHE N N 15 125.9 . . . . . . . . . . . 5858 10 156 . 1 1 88 88 PHE H H 1 8.57 . . . . . . . . . . . 5858 10 157 . 1 1 89 89 TYR N N 15 115.2 . . . . . . . . . . . 5858 10 158 . 1 1 89 89 TYR H H 1 9.06 . . . . . . . . . . . 5858 10 159 . 1 1 90 90 CYS N N 15 124.3 . . . . . . . . . . . 5858 10 160 . 1 1 90 90 CYS H H 1 7.77 . . . . . . . . . . . 5858 10 161 . 1 1 91 91 GLU N N 15 125.9 . . . . . . . . . . . 5858 10 162 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 10 163 . 1 1 93 93 HIS N N 15 112.6 . . . . . . . . . . . 5858 10 164 . 1 1 93 93 HIS H H 1 8.21 . . . . . . . . . . . 5858 10 165 . 1 1 94 94 ARG N N 15 128.4 . . . . . . . . . . . 5858 10 166 . 1 1 94 94 ARG H H 1 8.22 . . . . . . . . . . . 5858 10 167 . 1 1 95 95 GLY N N 15 108.0 . . . . . . . . . . . 5858 10 168 . 1 1 95 95 GLY H H 1 9.06 . . . . . . . . . . . 5858 10 169 . 1 1 96 96 ALA N N 15 121.1 . . . . . . . . . . . 5858 10 170 . 1 1 96 96 ALA H H 1 7.42 . . . . . . . . . . . 5858 10 171 . 1 1 97 97 GLY N N 15 106.1 . . . . . . . . . . . 5858 10 172 . 1 1 97 97 GLY H H 1 8.15 . . . . . . . . . . . 5858 10 173 . 1 1 98 98 MET N N 15 122.4 . . . . . . . . . . . 5858 10 174 . 1 1 98 98 MET H H 1 7.46 . . . . . . . . . . . 5858 10 175 . 1 1 99 99 VAL N N 15 126.5 . . . . . . . . . . . 5858 10 176 . 1 1 99 99 VAL H H 1 7.99 . . . . . . . . . . . 5858 10 177 . 1 1 100 100 GLY N N 15 117.7 . . . . . . . . . . . 5858 10 178 . 1 1 100 100 GLY H H 1 8.92 . . . . . . . . . . . 5858 10 179 . 1 1 101 101 LYS N N 15 117.7 . . . . . . . . . . . 5858 10 180 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 10 181 . 1 1 102 102 ILE N N 15 127.3 . . . . . . . . . . . 5858 10 182 . 1 1 102 102 ILE H H 1 9.46 . . . . . . . . . . . 5858 10 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 10 184 . 1 1 103 103 THR H H 1 9.26 . . . . . . . . . . . 5858 10 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 10 186 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 10 187 . 1 1 105 105 ALA N N 15 133.6 . . . . . . . . . . . 5858 10 188 . 1 1 105 105 ALA H H 1 9.24 . . . . . . . . . . . 5858 10 189 . 1 1 106 106 GLY N N 15 113.1 . . . . . . . . . . . 5858 10 190 . 1 1 106 106 GLY H H 1 7.89 . . . . . . . . . . . 5858 10 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_11 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_11 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 11 _Assigned_chem_shift_list.Sample_condition_list_ID 11 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_11 _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 . 5858 11 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 THR N N 15 124.9 . . . . . . . . . . . 5858 11 2 . 1 1 3 3 THR H H 1 8.74 . . . . . . . . . . . 5858 11 3 . 1 1 4 4 TYR N N 15 127.1 . . . . . . . . . . . 5858 11 4 . 1 1 4 4 TYR H H 1 8.87 . . . . . . . . . . . 5858 11 5 . 1 1 5 5 THR N N 15 117.8 . . . . . . . . . . . 5858 11 6 . 1 1 5 5 THR H H 1 8.65 . . . . . . . . . . . 5858 11 7 . 1 1 6 6 VAL N N 15 129.2 . . . . . . . . . . . 5858 11 8 . 1 1 6 6 VAL H H 1 9.26 . . . . . . . . . . . 5858 11 9 . 1 1 7 7 LYS N N 15 126.7 . . . . . . . . . . . 5858 11 10 . 1 1 7 7 LYS H H 1 9.12 . . . . . . . . . . . 5858 11 11 . 1 1 8 8 LEU N N 15 121.2 . . . . . . . . . . . 5858 11 12 . 1 1 8 8 LEU H H 1 8.86 . . . . . . . . . . . 5858 11 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 11 14 . 1 1 9 9 GLY H H 1 7.50 . . . . . . . . . . . 5858 11 15 . 1 1 10 10 SER N N 15 119.9 . . . . . . . . . . . 5858 11 16 . 1 1 10 10 SER H H 1 8.77 . . . . . . . . . . . 5858 11 17 . 1 1 11 11 ASP N N 15 120.6 . . . . . . . . . . . 5858 11 18 . 1 1 11 11 ASP H H 1 9.22 . . . . . . . . . . . 5858 11 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 11 20 . 1 1 12 12 LYS H H 1 7.50 . . . . . . . . . . . 5858 11 21 . 1 1 13 13 GLY N N 15 108.6 . . . . . . . . . . . 5858 11 22 . 1 1 13 13 GLY H H 1 8.27 . . . . . . . . . . . 5858 11 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 11 24 . 1 1 14 14 LEU H H 1 7.50 . . . . . . . . . . . 5858 11 25 . 1 1 15 15 LEU N N 15 125.6 . . . . . . . . . . . 5858 11 26 . 1 1 15 15 LEU H H 1 8.67 . . . . . . . . . . . 5858 11 27 . 1 1 16 16 VAL N N 15 112.7 . . . . . . . . . . . 5858 11 28 . 1 1 16 16 VAL H H 1 7.62 . . . . . . . . . . . 5858 11 29 . 1 1 17 17 PHE N N 15 121.5 . . . . . . . . . . . 5858 11 30 . 1 1 17 17 PHE H H 1 8.88 . . . . . . . . . . . 5858 11 31 . 1 1 18 18 GLU N N 15 122.5 . . . . . . . . . . . 5858 11 32 . 1 1 18 18 GLU H H 1 9.00 . . . . . . . . . . . 5858 11 33 . 1 1 20 20 ALA N N 15 116.4 . . . . . . . . . . . 5858 11 34 . 1 1 20 20 ALA H H 1 7.98 . . . . . . . . . . . 5858 11 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 11 36 . 1 1 21 21 LYS H H 1 7.39 . . . . . . . . . . . 5858 11 37 . 1 1 22 22 LEU N N 15 121.5 . . . . . . . . . . . 5858 11 38 . 1 1 22 22 LEU H H 1 7.73 . . . . . . . . . . . 5858 11 39 . 1 1 23 23 THR N N 15 121.2 . . . . . . . . . . . 5858 11 40 . 1 1 23 23 THR H H 1 8.23 . . . . . . . . . . . 5858 11 41 . 1 1 24 24 ILE N N 15 120.7 . . . . . . . . . . . 5858 11 42 . 1 1 24 24 ILE H H 1 8.93 . . . . . . . . . . . 5858 11 43 . 1 1 25 25 LYS N N 15 119.4 . . . . . . . . . . . 5858 11 44 . 1 1 25 25 LYS H H 1 8.86 . . . . . . . . . . . 5858 11 45 . 1 1 27 27 GLY N N 15 114.5 . . . . . . . . . . . 5858 11 46 . 1 1 27 27 GLY H H 1 7.14 . . . . . . . . . . . 5858 11 47 . 1 1 28 28 ASP N N 15 119.7 . . . . . . . . . . . 5858 11 48 . 1 1 28 28 ASP H H 1 7.91 . . . . . . . . . . . 5858 11 49 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 11 50 . 1 1 29 29 THR H H 1 8.59 . . . . . . . . . . . 5858 11 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 11 52 . 1 1 30 30 VAL H H 1 9.18 . . . . . . . . . . . 5858 11 53 . 1 1 31 31 GLU N N 15 128.2 . . . . . . . . . . . 5858 11 54 . 1 1 31 31 GLU H H 1 9.26 . . . . . . . . . . . 5858 11 55 . 1 1 32 32 PHE N N 15 126.4 . . . . . . . . . . . 5858 11 56 . 1 1 32 32 PHE H H 1 9.23 . . . . . . . . . . . 5858 11 57 . 1 1 33 33 LEU N N 15 125.2 . . . . . . . . . . . 5858 11 58 . 1 1 33 33 LEU H H 1 8.93 . . . . . . . . . . . 5858 11 59 . 1 1 34 34 ASN N N 15 127.2 . . . . . . . . . . . 5858 11 60 . 1 1 34 34 ASN H H 1 9.38 . . . . . . . . . . . 5858 11 61 . 1 1 35 35 ASN N N 15 129.5 . . . . . . . . . . . 5858 11 62 . 1 1 35 35 ASN H H 1 8.60 . . . . . . . . . . . 5858 11 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 11 64 . 1 1 36 36 LYS H H 1 8.13 . . . . . . . . . . . 5858 11 65 . 1 1 37 37 VAL N N 15 116.8 . . . . . . . . . . . 5858 11 66 . 1 1 37 37 VAL H H 1 9.11 . . . . . . . . . . . 5858 11 67 . 1 1 40 40 HIS N N 15 111.1 . . . . . . . . . . . 5858 11 68 . 1 1 40 40 HIS H H 1 7.42 . . . . . . . . . . . 5858 11 69 . 1 1 41 41 ASN N N 15 122.1 . . . . . . . . . . . 5858 11 70 . 1 1 41 41 ASN H H 1 9.50 . . . . . . . . . . . 5858 11 71 . 1 1 42 42 VAL N N 15 109.5 . . . . . . . . . . . 5858 11 72 . 1 1 42 42 VAL H H 1 6.97 . . . . . . . . . . . 5858 11 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 11 74 . 1 1 43 43 VAL H H 1 9.35 . . . . . . . . . . . 5858 11 75 . 1 1 44 44 PHE N N 15 125.8 . . . . . . . . . . . 5858 11 76 . 1 1 44 44 PHE H H 1 8.79 . . . . . . . . . . . 5858 11 77 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 11 78 . 1 1 45 45 ASP H H 1 8.41 . . . . . . . . . . . 5858 11 79 . 1 1 46 46 ALA N N 15 128.4 . . . . . . . . . . . 5858 11 80 . 1 1 46 46 ALA H H 1 8.62 . . . . . . . . . . . 5858 11 81 . 1 1 47 47 ALA N N 15 117.5 . . . . . . . . . . . 5858 11 82 . 1 1 47 47 ALA H H 1 8.46 . . . . . . . . . . . 5858 11 83 . 1 1 48 48 LEU N N 15 123.0 . . . . . . . . . . . 5858 11 84 . 1 1 48 48 LEU H H 1 8.62 . . . . . . . . . . . 5858 11 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 11 86 . 1 1 49 49 ASN H H 1 8.05 . . . . . . . . . . . 5858 11 87 . 1 1 51 51 ALA N N 15 115.5 . . . . . . . . . . . 5858 11 88 . 1 1 51 51 ALA H H 1 7.00 . . . . . . . . . . . 5858 11 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 11 90 . 1 1 52 52 LYS H H 1 7.96 . . . . . . . . . . . 5858 11 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 11 92 . 1 1 53 53 SER H H 1 8.22 . . . . . . . . . . . 5858 11 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 11 94 . 1 1 54 54 ALA H H 1 9.19 . . . . . . . . . . . 5858 11 95 . 1 1 55 55 ASP N N 15 119.9 . . . . . . . . . . . 5858 11 96 . 1 1 55 55 ASP H H 1 8.46 . . . . . . . . . . . 5858 11 97 . 1 1 56 56 LEU N N 15 123.8 . . . . . . . . . . . 5858 11 98 . 1 1 56 56 LEU H H 1 8.15 . . . . . . . . . . . 5858 11 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 11 100 . 1 1 57 57 ALA H H 1 7.58 . . . . . . . . . . . 5858 11 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 11 102 . 1 1 58 58 LYS H H 1 8.55 . . . . . . . . . . . 5858 11 103 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 11 104 . 1 1 59 59 SER H H 1 7.75 . . . . . . . . . . . 5858 11 105 . 1 1 60 60 LEU N N 15 120.5 . . . . . . . . . . . 5858 11 106 . 1 1 60 60 LEU H H 1 6.90 . . . . . . . . . . . 5858 11 107 . 1 1 61 61 SER N N 15 111.3 . . . . . . . . . . . 5858 11 108 . 1 1 61 61 SER H H 1 6.98 . . . . . . . . . . . 5858 11 109 . 1 1 62 62 HIS N N 15 120.1 . . . . . . . . . . . 5858 11 110 . 1 1 62 62 HIS H H 1 9.56 . . . . . . . . . . . 5858 11 111 . 1 1 63 63 LYS N N 15 123.8 . . . . . . . . . . . 5858 11 112 . 1 1 63 63 LYS H H 1 8.89 . . . . . . . . . . . 5858 11 113 . 1 1 64 64 GLN N N 15 120.8 . . . . . . . . . . . 5858 11 114 . 1 1 64 64 GLN H H 1 8.48 . . . . . . . . . . . 5858 11 115 . 1 1 65 65 LEU N N 15 121.7 . . . . . . . . . . . 5858 11 116 . 1 1 65 65 LEU H H 1 8.29 . . . . . . . . . . . 5858 11 117 . 1 1 66 66 LEU N N 15 124.5 . . . . . . . . . . . 5858 11 118 . 1 1 66 66 LEU H H 1 9.34 . . . . . . . . . . . 5858 11 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 11 120 . 1 1 67 67 MET H H 1 8.20 . . . . . . . . . . . 5858 11 121 . 1 1 68 68 SER N N 15 114.2 . . . . . . . . . . . 5858 11 122 . 1 1 68 68 SER H H 1 8.42 . . . . . . . . . . . 5858 11 123 . 1 1 70 70 GLY N N 15 112.6 . . . . . . . . . . . 5858 11 124 . 1 1 70 70 GLY H H 1 8.96 . . . . . . . . . . . 5858 11 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 11 126 . 1 1 71 71 GLN H H 1 7.51 . . . . . . . . . . . 5858 11 127 . 1 1 72 72 SER N N 15 115.4 . . . . . . . . . . . 5858 11 128 . 1 1 72 72 SER H H 1 8.73 . . . . . . . . . . . 5858 11 129 . 1 1 73 73 THR N N 15 115.7 . . . . . . . . . . . 5858 11 130 . 1 1 73 73 THR H H 1 8.71 . . . . . . . . . . . 5858 11 131 . 1 1 74 74 SER N N 15 118.4 . . . . . . . . . . . 5858 11 132 . 1 1 74 74 SER H H 1 8.17 . . . . . . . . . . . 5858 11 133 . 1 1 75 75 THR N N 15 120.9 . . . . . . . . . . . 5858 11 134 . 1 1 75 75 THR H H 1 9.48 . . . . . . . . . . . 5858 11 135 . 1 1 76 76 THR N N 15 127.3 . . . . . . . . . . . 5858 11 136 . 1 1 76 76 THR H H 1 9.13 . . . . . . . . . . . 5858 11 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 11 138 . 1 1 77 77 PHE H H 1 9.15 . . . . . . . . . . . 5858 11 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 11 140 . 1 1 79 79 ALA H H 1 8.81 . . . . . . . . . . . 5858 11 141 . 1 1 80 80 ASP N N 15 112.5 . . . . . . . . . . . 5858 11 142 . 1 1 80 80 ASP H H 1 7.90 . . . . . . . . . . . 5858 11 143 . 1 1 81 81 ALA N N 15 124.8 . . . . . . . . . . . 5858 11 144 . 1 1 81 81 ALA H H 1 7.62 . . . . . . . . . . . 5858 11 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 11 146 . 1 1 83 83 ALA H H 1 8.39 . . . . . . . . . . . 5858 11 147 . 1 1 84 84 GLY N N 15 107.3 . . . . . . . . . . . 5858 11 148 . 1 1 84 84 GLY H H 1 8.86 . . . . . . . . . . . 5858 11 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 11 150 . 1 1 85 85 GLU H H 1 8.50 . . . . . . . . . . . 5858 11 151 . 1 1 86 86 TYR N N 15 125.3 . . . . . . . . . . . 5858 11 152 . 1 1 86 86 TYR H H 1 10.16 . . . . . . . . . . . 5858 11 153 . 1 1 87 87 THR N N 15 121.6 . . . . . . . . . . . 5858 11 154 . 1 1 87 87 THR H H 1 8.64 . . . . . . . . . . . 5858 11 155 . 1 1 88 88 PHE N N 15 125.9 . . . . . . . . . . . 5858 11 156 . 1 1 88 88 PHE H H 1 8.56 . . . . . . . . . . . 5858 11 157 . 1 1 89 89 TYR N N 15 115.1 . . . . . . . . . . . 5858 11 158 . 1 1 89 89 TYR H H 1 9.07 . . . . . . . . . . . 5858 11 159 . 1 1 90 90 CYS N N 15 124.1 . . . . . . . . . . . 5858 11 160 . 1 1 90 90 CYS H H 1 7.78 . . . . . . . . . . . 5858 11 161 . 1 1 91 91 GLU N N 15 126.0 . . . . . . . . . . . 5858 11 162 . 1 1 91 91 GLU H H 1 10.04 . . . . . . . . . . . 5858 11 163 . 1 1 93 93 HIS N N 15 112.1 . . . . . . . . . . . 5858 11 164 . 1 1 93 93 HIS H H 1 8.13 . . . . . . . . . . . 5858 11 165 . 1 1 94 94 ARG N N 15 128.2 . . . . . . . . . . . 5858 11 166 . 1 1 94 94 ARG H H 1 8.17 . . . . . . . . . . . 5858 11 167 . 1 1 95 95 GLY N N 15 108.0 . . . . . . . . . . . 5858 11 168 . 1 1 95 95 GLY H H 1 9.06 . . . . . . . . . . . 5858 11 169 . 1 1 96 96 ALA N N 15 121.0 . . . . . . . . . . . 5858 11 170 . 1 1 96 96 ALA H H 1 7.39 . . . . . . . . . . . 5858 11 171 . 1 1 97 97 GLY N N 15 106.0 . . . . . . . . . . . 5858 11 172 . 1 1 97 97 GLY H H 1 8.16 . . . . . . . . . . . 5858 11 173 . 1 1 98 98 MET N N 15 122.1 . . . . . . . . . . . 5858 11 174 . 1 1 98 98 MET H H 1 7.43 . . . . . . . . . . . 5858 11 175 . 1 1 99 99 VAL N N 15 126.6 . . . . . . . . . . . 5858 11 176 . 1 1 99 99 VAL H H 1 7.99 . . . . . . . . . . . 5858 11 177 . 1 1 100 100 GLY N N 15 117.6 . . . . . . . . . . . 5858 11 178 . 1 1 100 100 GLY H H 1 8.91 . . . . . . . . . . . 5858 11 179 . 1 1 101 101 LYS N N 15 117.7 . . . . . . . . . . . 5858 11 180 . 1 1 101 101 LYS H H 1 8.27 . . . . . . . . . . . 5858 11 181 . 1 1 102 102 ILE N N 15 127.3 . . . . . . . . . . . 5858 11 182 . 1 1 102 102 ILE H H 1 9.46 . . . . . . . . . . . 5858 11 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 11 184 . 1 1 103 103 THR H H 1 9.26 . . . . . . . . . . . 5858 11 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 11 186 . 1 1 104 104 VAL H H 1 9.33 . . . . . . . . . . . 5858 11 187 . 1 1 105 105 ALA N N 15 133.6 . . . . . . . . . . . 5858 11 188 . 1 1 105 105 ALA H H 1 9.24 . . . . . . . . . . . 5858 11 189 . 1 1 106 106 GLY N N 15 112.6 . . . . . . . . . . . 5858 11 190 . 1 1 106 106 GLY H H 1 7.94 . . . . . . . . . . . 5858 11 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_12 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_12 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 12 _Assigned_chem_shift_list.Sample_condition_list_ID 12 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_12 _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 . 5858 12 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 THR N N 15 125.5 . . . . . . . . . . . 5858 12 2 . 1 1 3 3 THR H H 1 8.74 . . . . . . . . . . . 5858 12 3 . 1 1 4 4 TYR N N 15 127.1 . . . . . . . . . . . 5858 12 4 . 1 1 4 4 TYR H H 1 8.81 . . . . . . . . . . . 5858 12 5 . 1 1 5 5 THR N N 15 118.4 . . . . . . . . . . . 5858 12 6 . 1 1 5 5 THR H H 1 8.60 . . . . . . . . . . . 5858 12 7 . 1 1 6 6 VAL N N 15 129.7 . . . . . . . . . . . 5858 12 8 . 1 1 6 6 VAL H H 1 9.28 . . . . . . . . . . . 5858 12 9 . 1 1 7 7 LYS N N 15 126.6 . . . . . . . . . . . 5858 12 10 . 1 1 7 7 LYS H H 1 9.04 . . . . . . . . . . . 5858 12 11 . 1 1 8 8 LEU N N 15 121.8 . . . . . . . . . . . 5858 12 12 . 1 1 8 8 LEU H H 1 8.82 . . . . . . . . . . . 5858 12 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 12 14 . 1 1 9 9 GLY H H 1 7.61 . . . . . . . . . . . 5858 12 15 . 1 1 10 10 SER N N 15 119.7 . . . . . . . . . . . 5858 12 16 . 1 1 10 10 SER H H 1 8.65 . . . . . . . . . . . 5858 12 17 . 1 1 11 11 ASP N N 15 120.9 . . . . . . . . . . . 5858 12 18 . 1 1 11 11 ASP H H 1 9.45 . . . . . . . . . . . 5858 12 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 12 20 . 1 1 12 12 LYS H H 1 7.46 . . . . . . . . . . . 5858 12 21 . 1 1 13 13 GLY N N 15 108.9 . . . . . . . . . . . 5858 12 22 . 1 1 13 13 GLY H H 1 8.28 . . . . . . . . . . . 5858 12 23 . 1 1 14 14 LEU N N 15 117.4 . . . . . . . . . . . 5858 12 24 . 1 1 14 14 LEU H H 1 7.44 . . . . . . . . . . . 5858 12 25 . 1 1 15 15 LEU N N 15 125.0 . . . . . . . . . . . 5858 12 26 . 1 1 15 15 LEU H H 1 8.41 . . . . . . . . . . . 5858 12 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 12 28 . 1 1 16 16 VAL H H 1 7.46 . . . . . . . . . . . 5858 12 29 . 1 1 17 17 PHE N N 15 120.2 . . . . . . . . . . . 5858 12 30 . 1 1 17 17 PHE H H 1 8.67 . . . . . . . . . . . 5858 12 31 . 1 1 18 18 GLU N N 15 122.1 . . . . . . . . . . . 5858 12 32 . 1 1 18 18 GLU H H 1 8.97 . . . . . . . . . . . 5858 12 33 . 1 1 20 20 ALA N N 15 116.8 . . . . . . . . . . . 5858 12 34 . 1 1 20 20 ALA H H 1 8.06 . . . . . . . . . . . 5858 12 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 12 36 . 1 1 21 21 LYS H H 1 7.35 . . . . . . . . . . . 5858 12 37 . 1 1 22 22 LEU N N 15 121.4 . . . . . . . . . . . 5858 12 38 . 1 1 22 22 LEU H H 1 7.71 . . . . . . . . . . . 5858 12 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 12 40 . 1 1 23 23 THR H H 1 8.21 . . . . . . . . . . . 5858 12 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 12 42 . 1 1 24 24 ILE H H 1 8.89 . . . . . . . . . . . 5858 12 43 . 1 1 25 25 LYS N N 15 119.5 . . . . . . . . . . . 5858 12 44 . 1 1 25 25 LYS H H 1 8.93 . . . . . . . . . . . 5858 12 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 12 46 . 1 1 27 27 GLY H H 1 7.05 . . . . . . . . . . . 5858 12 47 . 1 1 28 28 ASP N N 15 119.8 . . . . . . . . . . . 5858 12 48 . 1 1 28 28 ASP H H 1 7.87 . . . . . . . . . . . 5858 12 49 . 1 1 29 29 THR N N 15 114.7 . . . . . . . . . . . 5858 12 50 . 1 1 29 29 THR H H 1 8.63 . . . . . . . . . . . 5858 12 51 . 1 1 30 30 VAL N N 15 126.4 . . . . . . . . . . . 5858 12 52 . 1 1 30 30 VAL H H 1 9.12 . . . . . . . . . . . 5858 12 53 . 1 1 31 31 GLU N N 15 128.7 . . . . . . . . . . . 5858 12 54 . 1 1 31 31 GLU H H 1 9.19 . . . . . . . . . . . 5858 12 55 . 1 1 32 32 PHE N N 15 126.0 . . . . . . . . . . . 5858 12 56 . 1 1 32 32 PHE H H 1 9.13 . . . . . . . . . . . 5858 12 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 12 58 . 1 1 33 33 LEU H H 1 8.92 . . . . . . . . . . . 5858 12 59 . 1 1 34 34 ASN N N 15 127.3 . . . . . . . . . . . 5858 12 60 . 1 1 34 34 ASN H H 1 9.30 . . . . . . . . . . . 5858 12 61 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 12 62 . 1 1 35 35 ASN H H 1 8.74 . . . . . . . . . . . 5858 12 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 12 64 . 1 1 36 36 LYS H H 1 8.10 . . . . . . . . . . . 5858 12 65 . 1 1 37 37 VAL N N 15 115.5 . . . . . . . . . . . 5858 12 66 . 1 1 37 37 VAL H H 1 8.94 . . . . . . . . . . . 5858 12 67 . 1 1 40 40 HIS N N 15 112.3 . . . . . . . . . . . 5858 12 68 . 1 1 40 40 HIS H H 1 7.17 . . . . . . . . . . . 5858 12 69 . 1 1 41 41 ASN N N 15 122.8 . . . . . . . . . . . 5858 12 70 . 1 1 41 41 ASN H H 1 9.78 . . . . . . . . . . . 5858 12 71 . 1 1 42 42 VAL N N 15 108.9 . . . . . . . . . . . 5858 12 72 . 1 1 42 42 VAL H H 1 6.89 . . . . . . . . . . . 5858 12 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 12 74 . 1 1 43 43 VAL H H 1 9.39 . . . . . . . . . . . 5858 12 75 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 12 76 . 1 1 44 44 PHE H H 1 8.69 . . . . . . . . . . . 5858 12 77 . 1 1 45 45 ASP N N 15 124.0 . . . . . . . . . . . 5858 12 78 . 1 1 45 45 ASP H H 1 8.36 . . . . . . . . . . . 5858 12 79 . 1 1 46 46 ALA N N 15 128.2 . . . . . . . . . . . 5858 12 80 . 1 1 46 46 ALA H H 1 8.60 . . . . . . . . . . . 5858 12 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 12 82 . 1 1 47 47 ALA H H 1 8.41 . . . . . . . . . . . 5858 12 83 . 1 1 48 48 LEU N N 15 123.2 . . . . . . . . . . . 5858 12 84 . 1 1 48 48 LEU H H 1 8.63 . . . . . . . . . . . 5858 12 85 . 1 1 49 49 ASN N N 15 114.5 . . . . . . . . . . . 5858 12 86 . 1 1 49 49 ASN H H 1 8.02 . . . . . . . . . . . 5858 12 87 . 1 1 51 51 ALA N N 15 115.4 . . . . . . . . . . . 5858 12 88 . 1 1 51 51 ALA H H 1 6.95 . . . . . . . . . . . 5858 12 89 . 1 1 52 52 LYS N N 15 120.6 . . . . . . . . . . . 5858 12 90 . 1 1 52 52 LYS H H 1 7.92 . . . . . . . . . . . 5858 12 91 . 1 1 53 53 SER N N 15 109.7 . . . . . . . . . . . 5858 12 92 . 1 1 53 53 SER H H 1 8.19 . . . . . . . . . . . 5858 12 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 12 94 . 1 1 54 54 ALA H H 1 9.16 . . . . . . . . . . . 5858 12 95 . 1 1 55 55 ASP N N 15 120.1 . . . . . . . . . . . 5858 12 96 . 1 1 55 55 ASP H H 1 8.41 . . . . . . . . . . . 5858 12 97 . 1 1 56 56 LEU N N 15 123.8 . . . . . . . . . . . 5858 12 98 . 1 1 56 56 LEU H H 1 8.12 . . . . . . . . . . . 5858 12 99 . 1 1 57 57 ALA N N 15 119.7 . . . . . . . . . . . 5858 12 100 . 1 1 57 57 ALA H H 1 7.54 . . . . . . . . . . . 5858 12 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 12 102 . 1 1 58 58 LYS H H 1 8.50 . . . . . . . . . . . 5858 12 103 . 1 1 59 59 SER N N 15 115.3 . . . . . . . . . . . 5858 12 104 . 1 1 59 59 SER H H 1 7.70 . . . . . . . . . . . 5858 12 105 . 1 1 60 60 LEU N N 15 120.6 . . . . . . . . . . . 5858 12 106 . 1 1 60 60 LEU H H 1 6.84 . . . . . . . . . . . 5858 12 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 12 108 . 1 1 61 61 SER H H 1 6.91 . . . . . . . . . . . 5858 12 109 . 1 1 62 62 HIS N N 15 120.5 . . . . . . . . . . . 5858 12 110 . 1 1 62 62 HIS H H 1 9.58 . . . . . . . . . . . 5858 12 111 . 1 1 63 63 LYS N N 15 123.3 . . . . . . . . . . . 5858 12 112 . 1 1 63 63 LYS H H 1 8.77 . . . . . . . . . . . 5858 12 113 . 1 1 64 64 GLN N N 15 120.4 . . . . . . . . . . . 5858 12 114 . 1 1 64 64 GLN H H 1 8.37 . . . . . . . . . . . 5858 12 115 . 1 1 65 65 LEU N N 15 121.9 . . . . . . . . . . . 5858 12 116 . 1 1 65 65 LEU H H 1 8.21 . . . . . . . . . . . 5858 12 117 . 1 1 66 66 LEU N N 15 124.9 . . . . . . . . . . . 5858 12 118 . 1 1 66 66 LEU H H 1 9.44 . . . . . . . . . . . 5858 12 119 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 12 120 . 1 1 67 67 MET H H 1 8.07 . . . . . . . . . . . 5858 12 121 . 1 1 68 68 SER N N 15 113.7 . . . . . . . . . . . 5858 12 122 . 1 1 68 68 SER H H 1 8.34 . . . . . . . . . . . 5858 12 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 12 124 . 1 1 70 70 GLY H H 1 8.97 . . . . . . . . . . . 5858 12 125 . 1 1 71 71 GLN N N 15 119.8 . . . . . . . . . . . 5858 12 126 . 1 1 71 71 GLN H H 1 7.47 . . . . . . . . . . . 5858 12 127 . 1 1 72 72 SER N N 15 115.8 . . . . . . . . . . . 5858 12 128 . 1 1 72 72 SER H H 1 8.65 . . . . . . . . . . . 5858 12 129 . 1 1 73 73 THR N N 15 116.3 . . . . . . . . . . . 5858 12 130 . 1 1 73 73 THR H H 1 8.70 . . . . . . . . . . . 5858 12 131 . 1 1 74 74 SER N N 15 118.3 . . . . . . . . . . . 5858 12 132 . 1 1 74 74 SER H H 1 8.12 . . . . . . . . . . . 5858 12 133 . 1 1 75 75 THR N N 15 121.0 . . . . . . . . . . . 5858 12 134 . 1 1 75 75 THR H H 1 9.51 . . . . . . . . . . . 5858 12 135 . 1 1 76 76 THR N N 15 127.2 . . . . . . . . . . . 5858 12 136 . 1 1 76 76 THR H H 1 9.11 . . . . . . . . . . . 5858 12 137 . 1 1 77 77 PHE N N 15 131.7 . . . . . . . . . . . 5858 12 138 . 1 1 77 77 PHE H H 1 9.15 . . . . . . . . . . . 5858 12 139 . 1 1 79 79 ALA N N 15 123.1 . . . . . . . . . . . 5858 12 140 . 1 1 79 79 ALA H H 1 8.81 . . . . . . . . . . . 5858 12 141 . 1 1 80 80 ASP N N 15 113.1 . . . . . . . . . . . 5858 12 142 . 1 1 80 80 ASP H H 1 7.95 . . . . . . . . . . . 5858 12 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 12 144 . 1 1 81 81 ALA H H 1 7.54 . . . . . . . . . . . 5858 12 145 . 1 1 83 83 ALA N N 15 124.5 . . . . . . . . . . . 5858 12 146 . 1 1 83 83 ALA H H 1 8.36 . . . . . . . . . . . 5858 12 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 12 148 . 1 1 84 84 GLY H H 1 8.82 . . . . . . . . . . . 5858 12 149 . 1 1 85 85 GLU N N 15 119.7 . . . . . . . . . . . 5858 12 150 . 1 1 85 85 GLU H H 1 8.46 . . . . . . . . . . . 5858 12 151 . 1 1 86 86 TYR N N 15 125.4 . . . . . . . . . . . 5858 12 152 . 1 1 86 86 TYR H H 1 10.13 . . . . . . . . . . . 5858 12 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 12 154 . 1 1 87 87 THR H H 1 8.59 . . . . . . . . . . . 5858 12 155 . 1 1 88 88 PHE N N 15 126.2 . . . . . . . . . . . 5858 12 156 . 1 1 88 88 PHE H H 1 8.54 . . . . . . . . . . . 5858 12 157 . 1 1 89 89 TYR N N 15 115.2 . . . . . . . . . . . 5858 12 158 . 1 1 89 89 TYR H H 1 8.91 . . . . . . . . . . . 5858 12 159 . 1 1 90 90 CYS N N 15 125.0 . . . . . . . . . . . 5858 12 160 . 1 1 90 90 CYS H H 1 7.71 . . . . . . . . . . . 5858 12 161 . 1 1 91 91 GLU N N 15 125.5 . . . . . . . . . . . 5858 12 162 . 1 1 91 91 GLU H H 1 9.99 . . . . . . . . . . . 5858 12 163 . 1 1 93 93 HIS N N 15 115.1 . . . . . . . . . . . 5858 12 164 . 1 1 93 93 HIS H H 1 8.49 . . . . . . . . . . . 5858 12 165 . 1 1 94 94 ARG N N 15 129.2 . . . . . . . . . . . 5858 12 166 . 1 1 94 94 ARG H H 1 8.39 . . . . . . . . . . . 5858 12 167 . 1 1 95 95 GLY N N 15 107.7 . . . . . . . . . . . 5858 12 168 . 1 1 95 95 GLY H H 1 9.06 . . . . . . . . . . . 5858 12 169 . 1 1 96 96 ALA N N 15 121.5 . . . . . . . . . . . 5858 12 170 . 1 1 96 96 ALA H H 1 7.49 . . . . . . . . . . . 5858 12 171 . 1 1 97 97 GLY N N 15 106.4 . . . . . . . . . . . 5858 12 172 . 1 1 97 97 GLY H H 1 8.05 . . . . . . . . . . . 5858 12 173 . 1 1 98 98 MET N N 15 123.9 . . . . . . . . . . . 5858 12 174 . 1 1 98 98 MET H H 1 7.57 . . . . . . . . . . . 5858 12 175 . 1 1 99 99 VAL N N 15 125.9 . . . . . . . . . . . 5858 12 176 . 1 1 99 99 VAL H H 1 7.91 . . . . . . . . . . . 5858 12 177 . 1 1 100 100 GLY N N 15 118.1 . . . . . . . . . . . 5858 12 178 . 1 1 100 100 GLY H H 1 8.93 . . . . . . . . . . . 5858 12 179 . 1 1 101 101 LYS N N 15 117.5 . . . . . . . . . . . 5858 12 180 . 1 1 101 101 LYS H H 1 8.22 . . . . . . . . . . . 5858 12 181 . 1 1 102 102 ILE N N 15 127.6 . . . . . . . . . . . 5858 12 182 . 1 1 102 102 ILE H H 1 9.44 . . . . . . . . . . . 5858 12 183 . 1 1 103 103 THR N N 15 126.0 . . . . . . . . . . . 5858 12 184 . 1 1 103 103 THR H H 1 9.23 . . . . . . . . . . . 5858 12 185 . 1 1 104 104 VAL N N 15 128.6 . . . . . . . . . . . 5858 12 186 . 1 1 104 104 VAL H H 1 9.29 . . . . . . . . . . . 5858 12 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 12 188 . 1 1 105 105 ALA H H 1 9.22 . . . . . . . . . . . 5858 12 189 . 1 1 106 106 GLY N N 15 113.7 . . . . . . . . . . . 5858 12 190 . 1 1 106 106 GLY H H 1 7.80 . . . . . . . . . . . 5858 12 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_13 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_13 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 13 _Assigned_chem_shift_list.Sample_condition_list_ID 13 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_13 _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 . 5858 13 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 THR N N 15 125.7 . . . . . . . . . . . 5858 13 2 . 1 1 3 3 THR H H 1 8.84 . . . . . . . . . . . 5858 13 3 . 1 1 4 4 TYR N N 15 127.0 . . . . . . . . . . . 5858 13 4 . 1 1 4 4 TYR H H 1 8.87 . . . . . . . . . . . 5858 13 5 . 1 1 5 5 THR N N 15 118.4 . . . . . . . . . . . 5858 13 6 . 1 1 5 5 THR H H 1 8.64 . . . . . . . . . . . 5858 13 7 . 1 1 6 6 VAL N N 15 129.7 . . . . . . . . . . . 5858 13 8 . 1 1 6 6 VAL H H 1 9.35 . . . . . . . . . . . 5858 13 9 . 1 1 7 7 LYS N N 15 126.7 . . . . . . . . . . . 5858 13 10 . 1 1 7 7 LYS H H 1 9.14 . . . . . . . . . . . 5858 13 11 . 1 1 8 8 LEU N N 15 122.0 . . . . . . . . . . . 5858 13 12 . 1 1 8 8 LEU H H 1 8.91 . . . . . . . . . . . 5858 13 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 13 14 . 1 1 9 9 GLY H H 1 7.71 . . . . . . . . . . . 5858 13 15 . 1 1 10 10 SER N N 15 119.7 . . . . . . . . . . . 5858 13 16 . 1 1 10 10 SER H H 1 8.73 . . . . . . . . . . . 5858 13 17 . 1 1 11 11 ASP N N 15 121.0 . . . . . . . . . . . 5858 13 18 . 1 1 11 11 ASP H H 1 9.49 . . . . . . . . . . . 5858 13 19 . 1 1 12 12 LYS N N 15 115.9 . . . . . . . . . . . 5858 13 20 . 1 1 12 12 LYS H H 1 7.56 . . . . . . . . . . . 5858 13 21 . 1 1 13 13 GLY N N 15 108.8 . . . . . . . . . . . 5858 13 22 . 1 1 13 13 GLY H H 1 8.37 . . . . . . . . . . . 5858 13 23 . 1 1 14 14 LEU N N 15 117.5 . . . . . . . . . . . 5858 13 24 . 1 1 14 14 LEU H H 1 7.48 . . . . . . . . . . . 5858 13 25 . 1 1 15 15 LEU N N 15 125.1 . . . . . . . . . . . 5858 13 26 . 1 1 15 15 LEU H H 1 8.47 . . . . . . . . . . . 5858 13 27 . 1 1 16 16 VAL N N 15 112.6 . . . . . . . . . . . 5858 13 28 . 1 1 16 16 VAL H H 1 7.54 . . . . . . . . . . . 5858 13 29 . 1 1 17 17 PHE N N 15 120.2 . . . . . . . . . . . 5858 13 30 . 1 1 17 17 PHE H H 1 8.70 . . . . . . . . . . . 5858 13 31 . 1 1 18 18 GLU N N 15 122.2 . . . . . . . . . . . 5858 13 32 . 1 1 18 18 GLU H H 1 9.04 . . . . . . . . . . . 5858 13 33 . 1 1 20 20 ALA N N 15 117.0 . . . . . . . . . . . 5858 13 34 . 1 1 20 20 ALA H H 1 8.14 . . . . . . . . . . . 5858 13 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 13 36 . 1 1 21 21 LYS H H 1 7.43 . . . . . . . . . . . 5858 13 37 . 1 1 22 22 LEU N N 15 121.6 . . . . . . . . . . . 5858 13 38 . 1 1 22 22 LEU H H 1 7.83 . . . . . . . . . . . 5858 13 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 13 40 . 1 1 23 23 THR H H 1 8.25 . . . . . . . . . . . 5858 13 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 13 42 . 1 1 24 24 ILE H H 1 8.97 . . . . . . . . . . . 5858 13 43 . 1 1 25 25 LYS N N 15 119.7 . . . . . . . . . . . 5858 13 44 . 1 1 25 25 LYS H H 1 9.02 . . . . . . . . . . . 5858 13 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 13 46 . 1 1 27 27 GLY H H 1 7.16 . . . . . . . . . . . 5858 13 47 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 13 48 . 1 1 28 28 ASP H H 1 7.95 . . . . . . . . . . . 5858 13 49 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 13 50 . 1 1 29 29 THR H H 1 8.70 . . . . . . . . . . . 5858 13 51 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 13 52 . 1 1 30 30 VAL H H 1 9.20 . . . . . . . . . . . 5858 13 53 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 13 54 . 1 1 31 31 GLU H H 1 9.27 . . . . . . . . . . . 5858 13 55 . 1 1 32 32 PHE N N 15 125.9 . . . . . . . . . . . 5858 13 56 . 1 1 32 32 PHE H H 1 9.20 . . . . . . . . . . . 5858 13 57 . 1 1 33 33 LEU N N 15 125.3 . . . . . . . . . . . 5858 13 58 . 1 1 33 33 LEU H H 1 9.02 . . . . . . . . . . . 5858 13 59 . 1 1 34 34 ASN N N 15 127.4 . . . . . . . . . . . 5858 13 60 . 1 1 34 34 ASN H H 1 9.38 . . . . . . . . . . . 5858 13 61 . 1 1 35 35 ASN N N 15 129.7 . . . . . . . . . . . 5858 13 62 . 1 1 35 35 ASN H H 1 8.81 . . . . . . . . . . . 5858 13 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 13 64 . 1 1 36 36 LYS H H 1 8.20 . . . . . . . . . . . 5858 13 65 . 1 1 37 37 VAL N N 15 115.8 . . . . . . . . . . . 5858 13 66 . 1 1 37 37 VAL H H 1 8.99 . . . . . . . . . . . 5858 13 67 . 1 1 40 40 HIS N N 15 112.3 . . . . . . . . . . . 5858 13 68 . 1 1 40 40 HIS H H 1 7.27 . . . . . . . . . . . 5858 13 69 . 1 1 41 41 ASN N N 15 122.9 . . . . . . . . . . . 5858 13 70 . 1 1 41 41 ASN H H 1 9.88 . . . . . . . . . . . 5858 13 71 . 1 1 42 42 VAL N N 15 109.0 . . . . . . . . . . . 5858 13 72 . 1 1 42 42 VAL H H 1 7.00 . . . . . . . . . . . 5858 13 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 13 74 . 1 1 43 43 VAL H H 1 9.47 . . . . . . . . . . . 5858 13 75 . 1 1 44 44 PHE N N 15 125.5 . . . . . . . . . . . 5858 13 76 . 1 1 44 44 PHE H H 1 8.76 . . . . . . . . . . . 5858 13 77 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 13 78 . 1 1 45 45 ASP H H 1 8.43 . . . . . . . . . . . 5858 13 79 . 1 1 46 46 ALA N N 15 128.3 . . . . . . . . . . . 5858 13 80 . 1 1 46 46 ALA H H 1 8.65 . . . . . . . . . . . 5858 13 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 13 82 . 1 1 47 47 ALA H H 1 8.51 . . . . . . . . . . . 5858 13 83 . 1 1 48 48 LEU N N 15 123.1 . . . . . . . . . . . 5858 13 84 . 1 1 48 48 LEU H H 1 8.69 . . . . . . . . . . . 5858 13 85 . 1 1 49 49 ASN N N 15 114.6 . . . . . . . . . . . 5858 13 86 . 1 1 49 49 ASN H H 1 8.10 . . . . . . . . . . . 5858 13 87 . 1 1 51 51 ALA N N 15 115.6 . . . . . . . . . . . 5858 13 88 . 1 1 51 51 ALA H H 1 7.06 . . . . . . . . . . . 5858 13 89 . 1 1 52 52 LYS N N 15 120.5 . . . . . . . . . . . 5858 13 90 . 1 1 52 52 LYS H H 1 8.00 . . . . . . . . . . . 5858 13 91 . 1 1 53 53 SER N N 15 109.8 . . . . . . . . . . . 5858 13 92 . 1 1 53 53 SER H H 1 8.25 . . . . . . . . . . . 5858 13 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 13 94 . 1 1 54 54 ALA H H 1 9.22 . . . . . . . . . . . 5858 13 95 . 1 1 55 55 ASP N N 15 120.0 . . . . . . . . . . . 5858 13 96 . 1 1 55 55 ASP H H 1 8.43 . . . . . . . . . . . 5858 13 97 . 1 1 56 56 LEU N N 15 123.7 . . . . . . . . . . . 5858 13 98 . 1 1 56 56 LEU H H 1 8.17 . . . . . . . . . . . 5858 13 99 . 1 1 57 57 ALA N N 15 119.6 . . . . . . . . . . . 5858 13 100 . 1 1 57 57 ALA H H 1 7.61 . . . . . . . . . . . 5858 13 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 13 102 . 1 1 58 58 LYS H H 1 8.59 . . . . . . . . . . . 5858 13 103 . 1 1 59 59 SER N N 15 115.4 . . . . . . . . . . . 5858 13 104 . 1 1 59 59 SER H H 1 7.79 . . . . . . . . . . . 5858 13 105 . 1 1 60 60 LEU N N 15 120.4 . . . . . . . . . . . 5858 13 106 . 1 1 60 60 LEU H H 1 6.96 . . . . . . . . . . . 5858 13 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 13 108 . 1 1 61 61 SER H H 1 7.02 . . . . . . . . . . . 5858 13 109 . 1 1 62 62 HIS N N 15 120.7 . . . . . . . . . . . 5858 13 110 . 1 1 62 62 HIS H H 1 9.67 . . . . . . . . . . . 5858 13 111 . 1 1 63 63 LYS N N 15 123.3 . . . . . . . . . . . 5858 13 112 . 1 1 63 63 LYS H H 1 8.81 . . . . . . . . . . . 5858 13 113 . 1 1 64 64 GLN N N 15 120.3 . . . . . . . . . . . 5858 13 114 . 1 1 64 64 GLN H H 1 8.40 . . . . . . . . . . . 5858 13 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 13 116 . 1 1 65 65 LEU H H 1 8.25 . . . . . . . . . . . 5858 13 117 . 1 1 66 66 LEU N N 15 124.9 . . . . . . . . . . . 5858 13 118 . 1 1 66 66 LEU H H 1 9.52 . . . . . . . . . . . 5858 13 119 . 1 1 67 67 MET N N 15 121.9 . . . . . . . . . . . 5858 13 120 . 1 1 67 67 MET H H 1 8.15 . . . . . . . . . . . 5858 13 121 . 1 1 68 68 SER N N 15 113.8 . . . . . . . . . . . 5858 13 122 . 1 1 68 68 SER H H 1 8.39 . . . . . . . . . . . 5858 13 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 13 124 . 1 1 70 70 GLY H H 1 9.06 . . . . . . . . . . . 5858 13 125 . 1 1 71 71 GLN N N 15 119.9 . . . . . . . . . . . 5858 13 126 . 1 1 71 71 GLN H H 1 7.58 . . . . . . . . . . . 5858 13 127 . 1 1 72 72 SER N N 15 115.9 . . . . . . . . . . . 5858 13 128 . 1 1 72 72 SER H H 1 8.68 . . . . . . . . . . . 5858 13 129 . 1 1 73 73 THR N N 15 116.2 . . . . . . . . . . . 5858 13 130 . 1 1 73 73 THR H H 1 8.78 . . . . . . . . . . . 5858 13 131 . 1 1 74 74 SER N N 15 118.4 . . . . . . . . . . . 5858 13 132 . 1 1 74 74 SER H H 1 8.20 . . . . . . . . . . . 5858 13 133 . 1 1 75 75 THR N N 15 121.1 . . . . . . . . . . . 5858 13 134 . 1 1 75 75 THR H H 1 9.59 . . . . . . . . . . . 5858 13 135 . 1 1 76 76 THR N N 15 127.1 . . . . . . . . . . . 5858 13 136 . 1 1 76 76 THR H H 1 9.12 . . . . . . . . . . . 5858 13 137 . 1 1 77 77 PHE N N 15 131.6 . . . . . . . . . . . 5858 13 138 . 1 1 77 77 PHE H H 1 9.21 . . . . . . . . . . . 5858 13 139 . 1 1 79 79 ALA N N 15 123.1 . . . . . . . . . . . 5858 13 140 . 1 1 79 79 ALA H H 1 8.84 . . . . . . . . . . . 5858 13 141 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 13 142 . 1 1 80 80 ASP H H 1 8.06 . . . . . . . . . . . 5858 13 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 13 144 . 1 1 81 81 ALA H H 1 7.62 . . . . . . . . . . . 5858 13 145 . 1 1 83 83 ALA N N 15 124.6 . . . . . . . . . . . 5858 13 146 . 1 1 83 83 ALA H H 1 8.40 . . . . . . . . . . . 5858 13 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 13 148 . 1 1 84 84 GLY H H 1 8.90 . . . . . . . . . . . 5858 13 149 . 1 1 85 85 GLU N N 15 119.8 . . . . . . . . . . . 5858 13 150 . 1 1 85 85 GLU H H 1 8.51 . . . . . . . . . . . 5858 13 151 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 13 152 . 1 1 86 86 TYR H H 1 10.21 . . . . . . . . . . . 5858 13 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 13 154 . 1 1 87 87 THR H H 1 8.67 . . . . . . . . . . . 5858 13 155 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 13 156 . 1 1 88 88 PHE H H 1 8.63 . . . . . . . . . . . 5858 13 157 . 1 1 89 89 TYR N N 15 115.3 . . . . . . . . . . . 5858 13 158 . 1 1 89 89 TYR H H 1 9.01 . . . . . . . . . . . 5858 13 159 . 1 1 90 90 CYS N N 15 125.1 . . . . . . . . . . . 5858 13 160 . 1 1 90 90 CYS H H 1 7.80 . . . . . . . . . . . 5858 13 161 . 1 1 91 91 GLU N N 15 125.7 . . . . . . . . . . . 5858 13 162 . 1 1 91 91 GLU H H 1 10.06 . . . . . . . . . . . 5858 13 163 . 1 1 93 93 HIS N N 15 115.2 . . . . . . . . . . . 5858 13 164 . 1 1 93 93 HIS H H 1 8.60 . . . . . . . . . . . 5858 13 165 . 1 1 94 94 ARG N N 15 129.1 . . . . . . . . . . . 5858 13 166 . 1 1 94 94 ARG H H 1 8.49 . . . . . . . . . . . 5858 13 167 . 1 1 95 95 GLY N N 15 107.6 . . . . . . . . . . . 5858 13 168 . 1 1 95 95 GLY H H 1 9.12 . . . . . . . . . . . 5858 13 169 . 1 1 96 96 ALA N N 15 121.6 . . . . . . . . . . . 5858 13 170 . 1 1 96 96 ALA H H 1 7.60 . . . . . . . . . . . 5858 13 171 . 1 1 97 97 GLY N N 15 106.3 . . . . . . . . . . . 5858 13 172 . 1 1 97 97 GLY H H 1 8.13 . . . . . . . . . . . 5858 13 173 . 1 1 98 98 MET N N 15 124.0 . . . . . . . . . . . 5858 13 174 . 1 1 98 98 MET H H 1 7.65 . . . . . . . . . . . 5858 13 175 . 1 1 99 99 VAL N N 15 126.0 . . . . . . . . . . . 5858 13 176 . 1 1 99 99 VAL H H 1 8.00 . . . . . . . . . . . 5858 13 177 . 1 1 100 100 GLY N N 15 118.0 . . . . . . . . . . . 5858 13 178 . 1 1 100 100 GLY H H 1 9.01 . . . . . . . . . . . 5858 13 179 . 1 1 101 101 LYS N N 15 117.6 . . . . . . . . . . . 5858 13 180 . 1 1 101 101 LYS H H 1 8.32 . . . . . . . . . . . 5858 13 181 . 1 1 102 102 ILE N N 15 127.3 . . . . . . . . . . . 5858 13 182 . 1 1 102 102 ILE H H 1 9.51 . . . . . . . . . . . 5858 13 183 . 1 1 103 103 THR N N 15 126.1 . . . . . . . . . . . 5858 13 184 . 1 1 103 103 THR H H 1 9.31 . . . . . . . . . . . 5858 13 185 . 1 1 104 104 VAL N N 15 128.7 . . . . . . . . . . . 5858 13 186 . 1 1 104 104 VAL H H 1 9.36 . . . . . . . . . . . 5858 13 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 13 188 . 1 1 105 105 ALA H H 1 9.28 . . . . . . . . . . . 5858 13 189 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 13 190 . 1 1 106 106 GLY H H 1 7.82 . . . . . . . . . . . 5858 13 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_14 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_14 _Assigned_chem_shift_list.Entry_ID 5858 _Assigned_chem_shift_list.ID 14 _Assigned_chem_shift_list.Sample_condition_list_ID 14 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_14 _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 . 5858 14 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 THR N N 15 125.8 . . . . . . . . . . . 5858 14 2 . 1 1 3 3 THR H H 1 8.89 . . . . . . . . . . . 5858 14 3 . 1 1 4 4 TYR N N 15 126.9 . . . . . . . . . . . 5858 14 4 . 1 1 4 4 TYR H H 1 8.90 . . . . . . . . . . . 5858 14 5 . 1 1 5 5 THR N N 15 118.5 . . . . . . . . . . . 5858 14 6 . 1 1 5 5 THR H H 1 8.65 . . . . . . . . . . . 5858 14 7 . 1 1 6 6 VAL N N 15 129.6 . . . . . . . . . . . 5858 14 8 . 1 1 6 6 VAL H H 1 9.38 . . . . . . . . . . . 5858 14 9 . 1 1 7 7 LYS N N 15 126.7 . . . . . . . . . . . 5858 14 10 . 1 1 7 7 LYS H H 1 9.19 . . . . . . . . . . . 5858 14 11 . 1 1 8 8 LEU N N 15 122.1 . . . . . . . . . . . 5858 14 12 . 1 1 8 8 LEU H H 1 8.96 . . . . . . . . . . . 5858 14 13 . 1 1 9 9 GLY N N 15 114.9 . . . . . . . . . . . 5858 14 14 . 1 1 9 9 GLY H H 1 7.75 . . . . . . . . . . . 5858 14 15 . 1 1 10 10 SER N N 15 119.8 . . . . . . . . . . . 5858 14 16 . 1 1 10 10 SER H H 1 8.76 . . . . . . . . . . . 5858 14 17 . 1 1 11 11 ASP N N 15 121.1 . . . . . . . . . . . 5858 14 18 . 1 1 11 11 ASP H H 1 9.50 . . . . . . . . . . . 5858 14 19 . 1 1 12 12 LYS N N 15 116.0 . . . . . . . . . . . 5858 14 20 . 1 1 12 12 LYS H H 1 7.60 . . . . . . . . . . . 5858 14 21 . 1 1 13 13 GLY N N 15 108.8 . . . . . . . . . . . 5858 14 22 . 1 1 13 13 GLY H H 1 8.41 . . . . . . . . . . . 5858 14 23 . 1 1 14 14 LEU N N 15 117.5 . . . . . . . . . . . 5858 14 24 . 1 1 14 14 LEU H H 1 7.50 . . . . . . . . . . . 5858 14 25 . 1 1 15 15 LEU N N 15 125.2 . . . . . . . . . . . 5858 14 26 . 1 1 15 15 LEU H H 1 8.50 . . . . . . . . . . . 5858 14 27 . 1 1 16 16 VAL N N 15 112.7 . . . . . . . . . . . 5858 14 28 . 1 1 16 16 VAL H H 1 7.58 . . . . . . . . . . . 5858 14 29 . 1 1 17 17 PHE N N 15 120.2 . . . . . . . . . . . 5858 14 30 . 1 1 17 17 PHE H H 1 8.71 . . . . . . . . . . . 5858 14 31 . 1 1 18 18 GLU N N 15 122.2 . . . . . . . . . . . 5858 14 32 . 1 1 18 18 GLU H H 1 9.08 . . . . . . . . . . . 5858 14 33 . 1 1 20 20 ALA N N 15 117.1 . . . . . . . . . . . 5858 14 34 . 1 1 20 20 ALA H H 1 8.21 . . . . . . . . . . . 5858 14 35 . 1 1 21 21 LYS N N 15 115.9 . . . . . . . . . . . 5858 14 36 . 1 1 21 21 LYS H H 1 7.47 . . . . . . . . . . . 5858 14 37 . 1 1 22 22 LEU N N 15 121.7 . . . . . . . . . . . 5858 14 38 . 1 1 22 22 LEU H H 1 7.89 . . . . . . . . . . . 5858 14 39 . 1 1 23 23 THR N N 15 121.1 . . . . . . . . . . . 5858 14 40 . 1 1 23 23 THR H H 1 8.27 . . . . . . . . . . . 5858 14 41 . 1 1 24 24 ILE N N 15 120.8 . . . . . . . . . . . 5858 14 42 . 1 1 24 24 ILE H H 1 9.00 . . . . . . . . . . . 5858 14 43 . 1 1 25 25 LYS N N 15 119.8 . . . . . . . . . . . 5858 14 44 . 1 1 25 25 LYS H H 1 9.07 . . . . . . . . . . . 5858 14 45 . 1 1 27 27 GLY N N 15 114.6 . . . . . . . . . . . 5858 14 46 . 1 1 27 27 GLY H H 1 7.21 . . . . . . . . . . . 5858 14 47 . 1 1 28 28 ASP N N 15 119.9 . . . . . . . . . . . 5858 14 48 . 1 1 28 28 ASP H H 1 7.99 . . . . . . . . . . . 5858 14 49 . 1 1 29 29 THR N N 15 114.8 . . . . . . . . . . . 5858 14 50 . 1 1 29 29 THR H H 1 8.73 . . . . . . . . . . . 5858 14 51 . 1 1 30 30 VAL N N 15 126.5 . . . . . . . . . . . 5858 14 52 . 1 1 30 30 VAL H H 1 9.24 . . . . . . . . . . . 5858 14 53 . 1 1 31 31 GLU N N 15 128.8 . . . . . . . . . . . 5858 14 54 . 1 1 31 31 GLU H H 1 9.31 . . . . . . . . . . . 5858 14 55 . 1 1 32 32 PHE N N 15 125.9 . . . . . . . . . . . 5858 14 56 . 1 1 32 32 PHE H H 1 9.24 . . . . . . . . . . . 5858 14 57 . 1 1 33 33 LEU N N 15 125.4 . . . . . . . . . . . 5858 14 58 . 1 1 33 33 LEU H H 1 9.07 . . . . . . . . . . . 5858 14 59 . 1 1 34 34 ASN N N 15 127.4 . . . . . . . . . . . 5858 14 60 . 1 1 34 34 ASN H H 1 9.41 . . . . . . . . . . . 5858 14 61 . 1 1 35 35 ASN N N 15 129.8 . . . . . . . . . . . 5858 14 62 . 1 1 35 35 ASN H H 1 8.85 . . . . . . . . . . . 5858 14 63 . 1 1 36 36 LYS N N 15 116.8 . . . . . . . . . . . 5858 14 64 . 1 1 36 36 LYS H H 1 8.18 . . . . . . . . . . . 5858 14 65 . 1 1 37 37 VAL N N 15 115.9 . . . . . . . . . . . 5858 14 66 . 1 1 37 37 VAL H H 1 9.01 . . . . . . . . . . . 5858 14 67 . 1 1 40 40 HIS N N 15 112.3 . . . . . . . . . . . 5858 14 68 . 1 1 40 40 HIS H H 1 7.31 . . . . . . . . . . . 5858 14 69 . 1 1 41 41 ASN N N 15 123.0 . . . . . . . . . . . 5858 14 70 . 1 1 41 41 ASN H H 1 9.92 . . . . . . . . . . . 5858 14 71 . 1 1 42 42 VAL N N 15 109.1 . . . . . . . . . . . 5858 14 72 . 1 1 42 42 VAL H H 1 7.06 . . . . . . . . . . . 5858 14 73 . 1 1 43 43 VAL N N 15 128.5 . . . . . . . . . . . 5858 14 74 . 1 1 43 43 VAL H H 1 9.51 . . . . . . . . . . . 5858 14 75 . 1 1 44 44 PHE N N 15 125.6 . . . . . . . . . . . 5858 14 76 . 1 1 44 44 PHE H H 1 8.79 . . . . . . . . . . . 5858 14 77 . 1 1 45 45 ASP N N 15 124.1 . . . . . . . . . . . 5858 14 78 . 1 1 45 45 ASP H H 1 8.46 . . . . . . . . . . . 5858 14 79 . 1 1 46 46 ALA N N 15 128.3 . . . . . . . . . . . 5858 14 80 . 1 1 46 46 ALA H H 1 8.67 . . . . . . . . . . . 5858 14 81 . 1 1 47 47 ALA N N 15 117.6 . . . . . . . . . . . 5858 14 82 . 1 1 47 47 ALA H H 1 8.55 . . . . . . . . . . . 5858 14 83 . 1 1 48 48 LEU N N 15 123.0 . . . . . . . . . . . 5858 14 84 . 1 1 48 48 LEU H H 1 8.72 . . . . . . . . . . . 5858 14 85 . 1 1 49 49 ASN N N 15 114.7 . . . . . . . . . . . 5858 14 86 . 1 1 49 49 ASN H H 1 8.13 . . . . . . . . . . . 5858 14 87 . 1 1 51 51 ALA N N 15 115.7 . . . . . . . . . . . 5858 14 88 . 1 1 51 51 ALA H H 1 7.12 . . . . . . . . . . . 5858 14 89 . 1 1 52 52 LYS N N 15 120.4 . . . . . . . . . . . 5858 14 90 . 1 1 52 52 LYS H H 1 8.05 . . . . . . . . . . . 5858 14 91 . 1 1 53 53 SER N N 15 109.9 . . . . . . . . . . . 5858 14 92 . 1 1 53 53 SER H H 1 8.28 . . . . . . . . . . . 5858 14 93 . 1 1 54 54 ALA N N 15 134.0 . . . . . . . . . . . 5858 14 94 . 1 1 54 54 ALA H H 1 9.24 . . . . . . . . . . . 5858 14 95 . 1 1 55 55 ASP N N 15 119.9 . . . . . . . . . . . 5858 14 96 . 1 1 55 55 ASP H H 1 8.44 . . . . . . . . . . . 5858 14 97 . 1 1 56 56 LEU N N 15 123.6 . . . . . . . . . . . 5858 14 98 . 1 1 56 56 LEU H H 1 8.19 . . . . . . . . . . . 5858 14 99 . 1 1 57 57 ALA N N 15 119.6 . . . . . . . . . . . 5858 14 100 . 1 1 57 57 ALA H H 1 7.64 . . . . . . . . . . . 5858 14 101 . 1 1 58 58 LYS N N 15 120.9 . . . . . . . . . . . 5858 14 102 . 1 1 58 58 LYS H H 1 8.62 . . . . . . . . . . . 5858 14 103 . 1 1 59 59 SER N N 15 115.4 . . . . . . . . . . . 5858 14 104 . 1 1 59 59 SER H H 1 7.83 . . . . . . . . . . . 5858 14 105 . 1 1 60 60 LEU N N 15 120.4 . . . . . . . . . . . 5858 14 106 . 1 1 60 60 LEU H H 1 7.02 . . . . . . . . . . . 5858 14 107 . 1 1 61 61 SER N N 15 111.2 . . . . . . . . . . . 5858 14 108 . 1 1 61 61 SER H H 1 7.07 . . . . . . . . . . . 5858 14 109 . 1 1 62 62 HIS N N 15 120.8 . . . . . . . . . . . 5858 14 110 . 1 1 62 62 HIS H H 1 9.71 . . . . . . . . . . . 5858 14 111 . 1 1 63 63 LYS N N 15 123.3 . . . . . . . . . . . 5858 14 112 . 1 1 63 63 LYS H H 1 8.83 . . . . . . . . . . . 5858 14 113 . 1 1 64 64 GLN N N 15 120.3 . . . . . . . . . . . 5858 14 114 . 1 1 64 64 GLN H H 1 8.42 . . . . . . . . . . . 5858 14 115 . 1 1 65 65 LEU N N 15 121.8 . . . . . . . . . . . 5858 14 116 . 1 1 65 65 LEU H H 1 8.26 . . . . . . . . . . . 5858 14 117 . 1 1 66 66 LEU N N 15 124.9 . . . . . . . . . . . 5858 14 118 . 1 1 66 66 LEU H H 1 9.55 . . . . . . . . . . . 5858 14 119 . 1 1 67 67 MET N N 15 122.0 . . . . . . . . . . . 5858 14 120 . 1 1 67 67 MET H H 1 8.19 . . . . . . . . . . . 5858 14 121 . 1 1 68 68 SER N N 15 113.8 . . . . . . . . . . . 5858 14 122 . 1 1 68 68 SER H H 1 8.41 . . . . . . . . . . . 5858 14 123 . 1 1 70 70 GLY N N 15 112.8 . . . . . . . . . . . 5858 14 124 . 1 1 70 70 GLY H H 1 9.11 . . . . . . . . . . . 5858 14 125 . 1 1 71 71 GLN N N 15 119.9 . . . . . . . . . . . 5858 14 126 . 1 1 71 71 GLN H H 1 7.62 . . . . . . . . . . . 5858 14 127 . 1 1 72 72 SER N N 15 116.0 . . . . . . . . . . . 5858 14 128 . 1 1 72 72 SER H H 1 8.70 . . . . . . . . . . . 5858 14 129 . 1 1 73 73 THR N N 15 116.2 . . . . . . . . . . . 5858 14 130 . 1 1 73 73 THR H H 1 8.82 . . . . . . . . . . . 5858 14 131 . 1 1 74 74 SER N N 15 118.4 . . . . . . . . . . . 5858 14 132 . 1 1 74 74 SER H H 1 8.23 . . . . . . . . . . . 5858 14 133 . 1 1 75 75 THR N N 15 121.1 . . . . . . . . . . . 5858 14 134 . 1 1 75 75 THR H H 1 9.62 . . . . . . . . . . . 5858 14 135 . 1 1 76 76 THR N N 15 127.1 . . . . . . . . . . . 5858 14 136 . 1 1 76 76 THR H H 1 9.13 . . . . . . . . . . . 5858 14 137 . 1 1 77 77 PHE N N 15 131.5 . . . . . . . . . . . 5858 14 138 . 1 1 77 77 PHE H H 1 9.24 . . . . . . . . . . . 5858 14 139 . 1 1 79 79 ALA N N 15 123.2 . . . . . . . . . . . 5858 14 140 . 1 1 79 79 ALA H H 1 8.86 . . . . . . . . . . . 5858 14 141 . 1 1 80 80 ASP N N 15 113.2 . . . . . . . . . . . 5858 14 142 . 1 1 80 80 ASP H H 1 8.11 . . . . . . . . . . . 5858 14 143 . 1 1 81 81 ALA N N 15 124.6 . . . . . . . . . . . 5858 14 144 . 1 1 81 81 ALA H H 1 7.66 . . . . . . . . . . . 5858 14 145 . 1 1 83 83 ALA N N 15 124.7 . . . . . . . . . . . 5858 14 146 . 1 1 83 83 ALA H H 1 8.42 . . . . . . . . . . . 5858 14 147 . 1 1 84 84 GLY N N 15 107.4 . . . . . . . . . . . 5858 14 148 . 1 1 84 84 GLY H H 1 8.93 . . . . . . . . . . . 5858 14 149 . 1 1 85 85 GLU N N 15 119.9 . . . . . . . . . . . 5858 14 150 . 1 1 85 85 GLU H H 1 8.54 . . . . . . . . . . . 5858 14 151 . 1 1 86 86 TYR N N 15 125.6 . . . . . . . . . . . 5858 14 152 . 1 1 86 86 TYR H H 1 10.25 . . . . . . . . . . . 5858 14 153 . 1 1 87 87 THR N N 15 121.5 . . . . . . . . . . . 5858 14 154 . 1 1 87 87 THR H H 1 8.70 . . . . . . . . . . . 5858 14 155 . 1 1 88 88 PHE N N 15 126.3 . . . . . . . . . . . 5858 14 156 . 1 1 88 88 PHE H H 1 8.67 . . . . . . . . . . . 5858 14 157 . 1 1 89 89 TYR N N 15 115.3 . . . . . . . . . . . 5858 14 158 . 1 1 89 89 TYR H H 1 9.06 . . . . . . . . . . . 5858 14 159 . 1 1 90 90 CYS N N 15 125.2 . . . . . . . . . . . 5858 14 160 . 1 1 90 90 CYS H H 1 7.84 . . . . . . . . . . . 5858 14 161 . 1 1 91 91 GLU N N 15 125.8 . . . . . . . . . . . 5858 14 162 . 1 1 91 91 GLU H H 1 10.09 . . . . . . . . . . . 5858 14 163 . 1 1 93 93 HIS N N 15 115.2 . . . . . . . . . . . 5858 14 164 . 1 1 93 93 HIS H H 1 8.65 . . . . . . . . . . . 5858 14 165 . 1 1 94 94 ARG N N 15 129.1 . . . . . . . . . . . 5858 14 166 . 1 1 94 94 ARG H H 1 8.54 . . . . . . . . . . . 5858 14 167 . 1 1 95 95 GLY N N 15 107.6 . . . . . . . . . . . 5858 14 168 . 1 1 95 95 GLY H H 1 9.15 . . . . . . . . . . . 5858 14 169 . 1 1 96 96 ALA N N 15 121.7 . . . . . . . . . . . 5858 14 170 . 1 1 96 96 ALA H H 1 7.65 . . . . . . . . . . . 5858 14 171 . 1 1 97 97 GLY N N 15 106.2 . . . . . . . . . . . 5858 14 172 . 1 1 97 97 GLY H H 1 8.16 . . . . . . . . . . . 5858 14 173 . 1 1 98 98 MET N N 15 124.0 . . . . . . . . . . . 5858 14 174 . 1 1 98 98 MET H H 1 7.69 . . . . . . . . . . . 5858 14 175 . 1 1 99 99 VAL N N 15 126.0 . . . . . . . . . . . 5858 14 176 . 1 1 99 99 VAL H H 1 8.04 . . . . . . . . . . . 5858 14 177 . 1 1 100 100 GLY N N 15 118.0 . . . . . . . . . . . 5858 14 178 . 1 1 100 100 GLY H H 1 9.05 . . . . . . . . . . . 5858 14 179 . 1 1 101 101 LYS N N 15 117.7 . . . . . . . . . . . 5858 14 180 . 1 1 101 101 LYS H H 1 8.37 . . . . . . . . . . . 5858 14 181 . 1 1 102 102 ILE N N 15 127.1 . . . . . . . . . . . 5858 14 182 . 1 1 102 102 ILE H H 1 9.54 . . . . . . . . . . . 5858 14 183 . 1 1 103 103 THR N N 15 126.1 . . . . . . . . . . . 5858 14 184 . 1 1 103 103 THR H H 1 9.34 . . . . . . . . . . . 5858 14 185 . 1 1 104 104 VAL N N 15 128.8 . . . . . . . . . . . 5858 14 186 . 1 1 104 104 VAL H H 1 9.40 . . . . . . . . . . . 5858 14 187 . 1 1 105 105 ALA N N 15 133.7 . . . . . . . . . . . 5858 14 188 . 1 1 105 105 ALA H H 1 9.30 . . . . . . . . . . . 5858 14 189 . 1 1 106 106 GLY N N 15 113.8 . . . . . . . . . . . 5858 14 190 . 1 1 106 106 GLY H H 1 7.83 . . . . . . . . . . . 5858 14 stop_ save_