################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51273 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'I85L His Myr pH 7.7' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51273 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51273 1 2 $software_2 . . 51273 1 3 $software_3 . . 51273 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 PHE H H 1 10.23 . . . . . . . . 6 PHE H . 51273 1 2 . 1 . 1 6 6 PHE N N 15 118.3 . . . . . . . . 6 PHE N . 51273 1 3 . 1 . 1 10 10 HIS H H 1 7.17 . . . . . . . . 10 HIS H . 51273 1 4 . 1 . 1 10 10 HIS N N 15 113.55 . . . . . . . . 10 HIS N . 51273 1 5 . 1 . 1 11 11 GLY H H 1 7.62 . . . . . . . . 11 GLY H . 51273 1 6 . 1 . 1 11 11 GLY N N 15 106.04 . . . . . . . . 11 GLY N . 51273 1 7 . 1 . 1 12 12 HIS H H 1 7.15 . . . . . . . . 12 HIS H . 51273 1 8 . 1 . 1 12 12 HIS N N 15 117.65 . . . . . . . . 12 HIS N . 51273 1 9 . 1 . 1 16 16 ALA H H 1 8.35 . . . . . . . . 16 ALA H . 51273 1 10 . 1 . 1 16 16 ALA N N 15 127.42 . . . . . . . . 16 ALA N . 51273 1 11 . 1 . 1 19 19 GLU H H 1 8.93 . . . . . . . . 19 GLU H . 51273 1 12 . 1 . 1 19 19 GLU N N 15 125.34 . . . . . . . . 19 GLU N . 51273 1 13 . 1 . 1 20 20 ALA H H 1 8.34 . . . . . . . . 20 ALA H . 51273 1 14 . 1 . 1 20 20 ALA N N 15 124.98 . . . . . . . . 20 ALA N . 51273 1 15 . 1 . 1 22 22 LYS H H 1 9.17 . . . . . . . . 22 LYS H . 51273 1 16 . 1 . 1 22 22 LYS N N 15 127.39 . . . . . . . . 22 LYS N . 51273 1 17 . 1 . 1 23 23 THR H H 1 7.84 . . . . . . . . 23 THR H . 51273 1 18 . 1 . 1 23 23 THR N N 15 105.75 . . . . . . . . 23 THR N . 51273 1 19 . 1 . 1 24 24 HIS H H 1 9.65 . . . . . . . . 24 HIS H . 51273 1 20 . 1 . 1 24 24 HIS N N 15 119.45 . . . . . . . . 24 HIS N . 51273 1 21 . 1 . 1 33 33 HIS H H 1 7.35 . . . . . . . . 33 HIS H . 51273 1 22 . 1 . 1 33 33 HIS N N 15 119.64 . . . . . . . . 33 HIS N . 51273 1 23 . 1 . 1 34 34 PHE H H 1 9.86 . . . . . . . . 34 PHE H . 51273 1 24 . 1 . 1 34 34 PHE N N 15 123.03 . . . . . . . . 34 PHE N . 51273 1 25 . 1 . 1 37 37 GLU H H 1 9.2 . . . . . . . . 37 GLU H . 51273 1 26 . 1 . 1 37 37 GLU N N 15 127.62 . . . . . . . . 37 GLU N . 51273 1 27 . 1 . 1 39 39 HIS H H 1 8.91 . . . . . . . . 39 HIS H . 51273 1 28 . 1 . 1 39 39 HIS N N 15 125.9 . . . . . . . . 39 HIS N . 51273 1 29 . 1 . 1 42 42 LYS H H 1 7.62 . . . . . . . . 42 LYS H . 51273 1 30 . 1 . 1 42 42 LYS N N 15 120.08 . . . . . . . . 42 LYS N . 51273 1 31 . 1 . 1 43 43 VAL H H 1 9.61 . . . . . . . . 43 VAL H . 51273 1 32 . 1 . 1 43 43 VAL N N 15 112.93 . . . . . . . . 43 VAL N . 51273 1 33 . 1 . 1 44 44 ALA H H 1 9.03 . . . . . . . . 44 ALA H . 51273 1 34 . 1 . 1 44 44 ALA N N 15 122.76 . . . . . . . . 44 ALA N . 51273 1 35 . 1 . 1 45 45 LEU H H 1 10.68 . . . . . . . . 45 LEU H . 51273 1 36 . 1 . 1 45 45 LEU N N 15 125.44 . . . . . . . . 45 LEU N . 51273 1 37 . 1 . 1 46 46 LYS H H 1 9.09 . . . . . . . . 46 LYS H . 51273 1 38 . 1 . 1 46 46 LYS N N 15 126.22 . . . . . . . . 46 LYS N . 51273 1 39 . 1 . 1 47 47 THR H H 1 9.52 . . . . . . . . 47 THR H . 51273 1 40 . 1 . 1 47 47 THR N N 15 118.29 . . . . . . . . 47 THR N . 51273 1 41 . 1 . 1 52 52 TYR H H 1 9.03 . . . . . . . . 52 TYR H . 51273 1 42 . 1 . 1 52 52 TYR N N 15 114.6 . . . . . . . . 52 TYR N . 51273 1 43 . 1 . 1 53 53 LEU H H 1 8.93 . . . . . . . . 53 LEU H . 51273 1 44 . 1 . 1 53 53 LEU N N 15 130.94 . . . . . . . . 53 LEU N . 51273 1 45 . 1 . 1 54 54 SER H H 1 8.73 . . . . . . . . 54 SER H . 51273 1 46 . 1 . 1 54 54 SER N N 15 120.87 . . . . . . . . 54 SER N . 51273 1 47 . 1 . 1 56 56 GLY H H 1 8.53 . . . . . . . . 56 GLY H . 51273 1 48 . 1 . 1 56 56 GLY N N 15 107.19 . . . . . . . . 56 GLY N . 51273 1 49 . 1 . 1 59 59 LYS H H 1 7.84 . . . . . . . . 59 LYS H . 51273 1 50 . 1 . 1 59 59 LYS N N 15 112.12 . . . . . . . . 59 LYS N . 51273 1 51 . 1 . 1 60 60 GLN H H 1 9.3 . . . . . . . . 60 GLN H . 51273 1 52 . 1 . 1 60 60 GLN N N 15 122.39 . . . . . . . . 60 GLN N . 51273 1 53 . 1 . 1 62 62 TYR H H 1 9.36 . . . . . . . . 62 TYR H . 51273 1 54 . 1 . 1 62 62 TYR N N 15 126.5 . . . . . . . . 62 TYR N . 51273 1 55 . 1 . 1 63 63 LEU H H 1 8.46 . . . . . . . . 63 LEU H . 51273 1 56 . 1 . 1 63 63 LEU N N 15 117.76 . . . . . . . . 63 LEU N . 51273 1 57 . 1 . 1 66 66 HIS H H 1 7.7 . . . . . . . . 66 HIS H . 51273 1 58 . 1 . 1 66 66 HIS N N 15 114.34 . . . . . . . . 66 HIS N . 51273 1 59 . 1 . 1 68 68 HIS H H 1 7.76 . . . . . . . . 68 HIS H . 51273 1 60 . 1 . 1 68 68 HIS N N 15 132.76 . . . . . . . . 68 HIS N . 51273 1 61 . 1 . 1 69 69 GLY H H 1 8.38 . . . . . . . . 69 GLY H . 51273 1 62 . 1 . 1 69 69 GLY N N 15 113.93 . . . . . . . . 69 GLY N . 51273 1 63 . 1 . 1 70 70 ASP H H 1 8.7 . . . . . . . . 70 ASP H . 51273 1 64 . 1 . 1 70 70 ASP N N 15 116.34 . . . . . . . . 70 ASP N . 51273 1 65 . 1 . 1 71 71 HIS H H 1 8.95 . . . . . . . . 71 HIS H . 51273 1 66 . 1 . 1 71 71 HIS N N 15 115.71 . . . . . . . . 71 HIS N . 51273 1 67 . 1 . 1 73 73 LEU H H 1 6.2 . . . . . . . . 73 LEU H . 51273 1 68 . 1 . 1 73 73 LEU N N 15 115.37 . . . . . . . . 73 LEU N . 51273 1 69 . 1 . 1 74 74 PHE H H 1 9.65 . . . . . . . . 74 PHE H . 51273 1 70 . 1 . 1 74 74 PHE N N 15 119.45 . . . . . . . . 74 PHE N . 51273 1 71 . 1 . 1 75 75 HIS H H 1 9.72 . . . . . . . . 75 HIS H . 51273 1 72 . 1 . 1 75 75 HIS N N 15 120.49 . . . . . . . . 75 HIS N . 51273 1 73 . 1 . 1 76 76 LEU H H 1 8.8 . . . . . . . . 76 LEU H . 51273 1 74 . 1 . 1 76 76 LEU N N 15 128.28 . . . . . . . . 76 LEU N . 51273 1 75 . 1 . 1 78 78 HIS H H 1 8.57 . . . . . . . . 78 HIS H . 51273 1 76 . 1 . 1 78 78 HIS N N 15 121.49 . . . . . . . . 78 HIS N . 51273 1 77 . 1 . 1 79 79 HIS H H 1 8.74 . . . . . . . . 79 HIS H . 51273 1 78 . 1 . 1 79 79 HIS N N 15 123.96 . . . . . . . . 79 HIS N . 51273 1 79 . 1 . 1 82 82 LYS H H 1 7.86 . . . . . . . . 82 LYS H . 51273 1 80 . 1 . 1 82 82 LYS N N 15 120.46 . . . . . . . . 82 LYS N . 51273 1 81 . 1 . 1 83 83 VAL H H 1 9.93 . . . . . . . . 83 VAL H . 51273 1 82 . 1 . 1 83 83 VAL N N 15 115.44 . . . . . . . . 83 VAL N . 51273 1 83 . 1 . 1 84 84 SER H H 1 8.86 . . . . . . . . 84 SER H . 51273 1 84 . 1 . 1 84 84 SER N N 15 115.68 . . . . . . . . 84 SER N . 51273 1 85 . 1 . 1 85 85 LEU H H 1 10.15 . . . . . . . . 85 LEU H . 51273 1 86 . 1 . 1 85 85 LEU N N 15 126.39 . . . . . . . . 85 LEU N . 51273 1 87 . 1 . 1 86 86 LYS H H 1 8.63 . . . . . . . . 86 LYS H . 51273 1 88 . 1 . 1 86 86 LYS N N 15 124.85 . . . . . . . . 86 LYS N . 51273 1 89 . 1 . 1 87 87 GLY H H 1 9.46 . . . . . . . . 87 GLY H . 51273 1 90 . 1 . 1 87 87 GLY N N 15 118.56 . . . . . . . . 87 GLY N . 51273 1 91 . 1 . 1 90 90 HIS H H 1 8.51 . . . . . . . . 90 HIS H . 51273 1 92 . 1 . 1 90 90 HIS N N 15 113.74 . . . . . . . . 90 HIS N . 51273 1 93 . 1 . 1 91 91 HIS H H 1 7.12 . . . . . . . . 91 HIS H . 51273 1 94 . 1 . 1 91 91 HIS N N 15 116.98 . . . . . . . . 91 HIS N . 51273 1 95 . 1 . 1 92 92 TYR H H 1 9.17 . . . . . . . . 92 TYR H . 51273 1 96 . 1 . 1 92 92 TYR N N 15 118.78 . . . . . . . . 92 TYR N . 51273 1 97 . 1 . 1 93 93 ILE H H 1 7.8 . . . . . . . . 93 ILE H . 51273 1 98 . 1 . 1 93 93 ILE N N 15 118.72 . . . . . . . . 93 ILE N . 51273 1 99 . 1 . 1 94 94 SER H H 1 8.9 . . . . . . . . 94 SER H . 51273 1 100 . 1 . 1 94 94 SER N N 15 122.85 . . . . . . . . 94 SER N . 51273 1 101 . 1 . 1 95 95 ALA H H 1 8.74 . . . . . . . . 95 ALA H . 51273 1 102 . 1 . 1 95 95 ALA N N 15 126.45 . . . . . . . . 95 ALA N . 51273 1 103 . 1 . 1 96 96 ASP H H 1 7.85 . . . . . . . . 96 ASP H . 51273 1 104 . 1 . 1 96 96 ASP N N 15 118.83 . . . . . . . . 96 ASP N . 51273 1 105 . 1 . 1 98 98 HIS H H 1 7.43 . . . . . . . . 98 HIS H . 51273 1 106 . 1 . 1 98 98 HIS N N 15 118.24 . . . . . . . . 98 HIS N . 51273 1 107 . 1 . 1 99 99 GLY H H 1 8.3 . . . . . . . . 99 GLY H . 51273 1 108 . 1 . 1 99 99 GLY N N 15 107.98 . . . . . . . . 99 GLY N . 51273 1 109 . 1 . 1 100 100 HIS H H 1 8.34 . . . . . . . . 100 HIS H . 51273 1 110 . 1 . 1 100 100 HIS N N 15 120.33 . . . . . . . . 100 HIS N . 51273 1 111 . 1 . 1 101 101 VAL H H 1 8.84 . . . . . . . . 101 VAL H . 51273 1 112 . 1 . 1 101 101 VAL N N 15 127.89 . . . . . . . . 101 VAL N . 51273 1 113 . 1 . 1 102 102 SER H H 1 9.03 . . . . . . . . 102 SER H . 51273 1 114 . 1 . 1 102 102 SER N N 15 123.86 . . . . . . . . 102 SER N . 51273 1 115 . 1 . 1 103 103 THR H H 1 8.45 . . . . . . . . 103 THR H . 51273 1 116 . 1 . 1 103 103 THR N N 15 107.86 . . . . . . . . 103 THR N . 51273 1 117 . 1 . 1 104 104 LYS H H 1 8.8 . . . . . . . . 104 LYS H . 51273 1 118 . 1 . 1 104 104 LYS N N 15 116.32 . . . . . . . . 104 LYS N . 51273 1 119 . 1 . 1 105 105 GLU H H 1 8.81 . . . . . . . . 105 GLU H . 51273 1 120 . 1 . 1 105 105 GLU N N 15 120.43 . . . . . . . . 105 GLU N . 51273 1 121 . 1 . 1 106 106 HIS H H 1 7.23 . . . . . . . . 106 HIS H . 51273 1 122 . 1 . 1 106 106 HIS N N 15 115.88 . . . . . . . . 106 HIS N . 51273 1 123 . 1 . 1 107 107 HIS H H 1 8.19 . . . . . . . . 107 HIS H . 51273 1 124 . 1 . 1 107 107 HIS N N 15 121.08 . . . . . . . . 107 HIS N . 51273 1 125 . 1 . 1 108 108 ASP H H 1 7.77 . . . . . . . . 108 ASP H . 51273 1 126 . 1 . 1 108 108 ASP N N 15 125.69 . . . . . . . . 108 ASP N . 51273 1 127 . 1 . 1 110 110 ASP H H 1 7.78 . . . . . . . . 110 ASP H . 51273 1 128 . 1 . 1 110 110 ASP N N 15 117.65 . . . . . . . . 110 ASP N . 51273 1 129 . 1 . 1 111 111 THR H H 1 7.5 . . . . . . . . 111 THR H . 51273 1 130 . 1 . 1 111 111 THR N N 15 107.93 . . . . . . . . 111 THR N . 51273 1 131 . 1 . 1 112 112 THR H H 1 7.45 . . . . . . . . 112 THR H . 51273 1 132 . 1 . 1 112 112 THR N N 15 118.89 . . . . . . . . 112 THR N . 51273 1 133 . 1 . 1 113 113 PHE H H 1 9.67 . . . . . . . . 113 PHE H . 51273 1 134 . 1 . 1 113 113 PHE N N 15 122.75 . . . . . . . . 113 PHE N . 51273 1 135 . 1 . 1 114 114 GLU H H 1 9.6 . . . . . . . . 114 GLU H . 51273 1 136 . 1 . 1 114 114 GLU N N 15 121.23 . . . . . . . . 114 GLU N . 51273 1 137 . 1 . 1 115 115 GLU H H 1 9 . . . . . . . . 115 GLU H . 51273 1 138 . 1 . 1 115 115 GLU N N 15 126.77 . . . . . . . . 115 GLU N . 51273 1 139 . 1 . 1 116 116 ILE H H 1 9.02 . . . . . . . . 116 ILE H . 51273 1 140 . 1 . 1 116 116 ILE N N 15 129.52 . . . . . . . . 116 ILE N . 51273 1 141 . 1 . 1 117 117 ILE H H 1 8.45 . . . . . . . . 117 ILE H . 51273 1 142 . 1 . 1 117 117 ILE N N 15 127.47 . . . . . . . . 117 ILE N . 51273 1 143 . 1 . 1 118 118 ILE H H 1 7.31 . . . . . . . . 118 ILE H . 51273 1 144 . 1 . 1 118 118 ILE N N 15 132.21 . . . . . . . . 118 ILE N . 51273 1 stop_ save_