################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25304 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 25304 1 2 '3D HNCO' . . . 25304 1 4 '3D CBCA(CO)NH' . . . 25304 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLN H H 1 8.396 0.002 . 1 . . . . 3 GLN H . 25304 1 2 . 1 1 3 3 GLN N N 15 118.46 0.01 . 1 . . . . 3 GLN N . 25304 1 3 . 1 1 5 5 GLN H H 1 8.559 0.002 . 1 . . . . 5 GLN H . 25304 1 4 . 1 1 5 5 GLN N N 15 119.90 0.01 . 1 . . . . 5 GLN N . 25304 1 5 . 1 1 7 7 SER H H 1 7.893 0.002 . 1 . . . . 7 SER H . 25304 1 6 . 1 1 7 7 SER N N 15 109.60 0.01 . 1 . . . . 7 SER N . 25304 1 7 . 1 1 9 9 ALA H H 1 8.170 0.002 . 1 . . . . 9 ALA H . 25304 1 8 . 1 1 9 9 ALA N N 15 124.69 0.01 . 1 . . . . 9 ALA N . 25304 1 9 . 1 1 11 11 ARG H H 1 8.758 0.002 . 1 . . . . 11 ARG H . 25304 1 10 . 1 1 11 11 ARG N N 15 127.76 0.01 . 1 . . . . 11 ARG N . 25304 1 11 . 1 1 12 12 PHE H H 1 8.474 0.002 . 1 . . . . 12 PHE H . 25304 1 12 . 1 1 12 12 PHE N N 15 124.93 0.01 . 1 . . . . 12 PHE N . 25304 1 13 . 1 1 13 13 LEU H H 1 7.644 0.002 . 1 . . . . 13 LEU H . 25304 1 14 . 1 1 13 13 LEU N N 15 120.03 0.01 . 1 . . . . 13 LEU N . 25304 1 15 . 1 1 14 14 THR H H 1 9.068 0.002 . 1 . . . . 14 THR H . 25304 1 16 . 1 1 14 14 THR N N 15 115.31 0.01 . 1 . . . . 14 THR N . 25304 1 17 . 1 1 15 15 ARG H H 1 9.217 0.002 . 1 . . . . 15 ARG H . 25304 1 18 . 1 1 15 15 ARG N N 15 117.85 0.01 . 1 . . . . 15 ARG N . 25304 1 19 . 1 1 17 17 LYS H H 1 8.678 0.002 . 1 . . . . 17 LYS H . 25304 1 20 . 1 1 17 17 LYS N N 15 123.11 0.01 . 1 . . . . 17 LYS N . 25304 1 21 . 1 1 26 26 ASP H H 1 8.637 0.002 . 1 . . . . 26 ASP H . 25304 1 22 . 1 1 26 26 ASP N N 15 120.35 0.01 . 1 . . . . 26 ASP N . 25304 1 23 . 1 1 27 27 ALA H H 1 8.876 0.002 . 1 . . . . 27 ALA H . 25304 1 24 . 1 1 27 27 ALA N N 15 114.27 0.01 . 1 . . . . 27 ALA N . 25304 1 25 . 1 1 28 28 THR H H 1 8.535 0.002 . 1 . . . . 28 THR H . 25304 1 26 . 1 1 28 28 THR N N 15 113.88 0.01 . 1 . . . . 28 THR N . 25304 1 27 . 1 1 29 29 LEU H H 1 9.444 0.002 . 1 . . . . 29 LEU H . 25304 1 28 . 1 1 29 29 LEU N N 15 129.22 0.01 . 1 . . . . 29 LEU N . 25304 1 29 . 1 1 30 30 SER H H 1 8.406 0.002 . 1 . . . . 30 SER H . 25304 1 30 . 1 1 30 30 SER N N 15 124.73 0.01 . 1 . . . . 30 SER N . 25304 1 31 . 1 1 31 31 CYS H H 1 8.394 0.002 . 1 . . . . 31 CYS H . 25304 1 32 . 1 1 31 31 CYS N N 15 120.62 0.01 . 1 . . . . 31 CYS N . 25304 1 33 . 1 1 32 32 GLN H H 1 8.169 0.002 . 1 . . . . 32 GLN H . 25304 1 34 . 1 1 32 32 GLN N N 15 119.95 0.01 . 1 . . . . 32 GLN N . 25304 1 35 . 1 1 33 33 ILE H H 1 9.042 0.002 . 1 . . . . 33 ILE H . 25304 1 36 . 1 1 33 33 ILE N N 15 127.67 0.01 . 1 . . . . 33 ILE N . 25304 1 37 . 1 1 34 34 VAL H H 1 8.264 0.002 . 1 . . . . 34 VAL H . 25304 1 38 . 1 1 34 34 VAL N N 15 117.83 0.01 . 1 . . . . 34 VAL N . 25304 1 39 . 1 1 35 35 GLY H H 1 7.821 0.002 . 1 . . . . 35 GLY H . 25304 1 40 . 1 1 35 35 GLY N N 15 102.61 0.01 . 1 . . . . 35 GLY N . 25304 1 41 . 1 1 36 36 ASN H H 1 8.782 0.002 . 1 . . . . 36 ASN H . 25304 1 42 . 1 1 36 36 ASN N N 15 118.63 0.01 . 1 . . . . 36 ASN N . 25304 1 43 . 1 1 40 40 GLN H H 1 8.884 0.002 . 1 . . . . 40 GLN H . 25304 1 44 . 1 1 40 40 GLN N N 15 119.97 0.01 . 1 . . . . 40 GLN N . 25304 1 45 . 1 1 41 41 VAL H H 1 8.804 0.002 . 1 . . . . 41 VAL H . 25304 1 46 . 1 1 41 41 VAL N N 15 128.83 0.01 . 1 . . . . 41 VAL N . 25304 1 47 . 1 1 42 42 SER H H 1 9.101 0.002 . 1 . . . . 42 SER H . 25304 1 48 . 1 1 42 42 SER N N 15 123.36 0.01 . 1 . . . . 42 SER N . 25304 1 49 . 1 1 43 43 TRP H H 1 9.095 0.002 . 1 . . . . 43 TRP H . 25304 1 50 . 1 1 43 43 TRP N N 15 119.19 0.01 . 1 . . . . 43 TRP N . 25304 1 51 . 1 1 44 44 GLU H H 1 9.519 0.002 . 1 . . . . 44 GLU H . 25304 1 52 . 1 1 44 44 GLU N N 15 121.13 0.01 . 1 . . . . 44 GLU N . 25304 1 53 . 1 1 45 45 LYS H H 1 8.840 0.002 . 1 . . . . 45 LYS H . 25304 1 54 . 1 1 45 45 LYS N N 15 123.52 0.01 . 1 . . . . 45 LYS N . 25304 1 55 . 1 1 46 46 ASP H H 1 9.713 0.002 . 1 . . . . 46 ASP H . 25304 1 56 . 1 1 46 46 ASP N N 15 130.47 0.01 . 1 . . . . 46 ASP N . 25304 1 57 . 1 1 47 47 GLN H H 1 9.102 0.002 . 1 . . . . 47 GLN H . 25304 1 58 . 1 1 47 47 GLN N N 15 130.78 0.01 . 1 . . . . 47 GLN N . 25304 1 59 . 1 1 48 48 GLN H H 1 7.920 0.002 . 1 . . . . 48 GLN H . 25304 1 60 . 1 1 48 48 GLN N N 15 119.14 0.01 . 1 . . . . 48 GLN N . 25304 1 61 . 1 1 50 50 VAL H H 1 8.556 0.002 . 1 . . . . 50 VAL H . 25304 1 62 . 1 1 50 50 VAL N N 15 125.80 0.01 . 1 . . . . 50 VAL N . 25304 1 63 . 1 1 51 51 THR H H 1 8.036 0.002 . 1 . . . . 51 THR H . 25304 1 64 . 1 1 51 51 THR N N 15 119.56 0.01 . 1 . . . . 51 THR N . 25304 1 65 . 1 1 52 52 ALA H H 1 8.512 0.002 . 1 . . . . 52 ALA H . 25304 1 66 . 1 1 52 52 ALA N N 15 124.94 0.01 . 1 . . . . 52 ALA N . 25304 1 67 . 1 1 53 53 GLY H H 1 8.889 0.002 . 1 . . . . 53 GLY H . 25304 1 68 . 1 1 53 53 GLY N N 15 109.77 0.01 . 1 . . . . 53 GLY N . 25304 1 69 . 1 1 55 55 ARG H H 1 8.472 0.002 . 1 . . . . 55 ARG H . 25304 1 70 . 1 1 55 55 ARG N N 15 113.73 0.01 . 1 . . . . 55 ARG N . 25304 1 71 . 1 1 56 56 PHE H H 1 6.913 0.002 . 1 . . . . 56 PHE H . 25304 1 72 . 1 1 56 56 PHE N N 15 114.61 0.01 . 1 . . . . 56 PHE N . 25304 1 73 . 1 1 57 57 ARG H H 1 9.153 0.002 . 1 . . . . 57 ARG H . 25304 1 74 . 1 1 57 57 ARG N N 15 121.51 0.01 . 1 . . . . 57 ARG N . 25304 1 75 . 1 1 58 58 LEU H H 1 8.845 0.002 . 1 . . . . 58 LEU H . 25304 1 76 . 1 1 58 58 LEU N N 15 126.67 0.01 . 1 . . . . 58 LEU N . 25304 1 77 . 1 1 59 59 ALA H H 1 8.892 0.002 . 1 . . . . 59 ALA H . 25304 1 78 . 1 1 59 59 ALA N N 15 124.35 0.01 . 1 . . . . 59 ALA N . 25304 1 79 . 1 1 60 60 GLN H H 1 8.337 0.002 . 1 . . . . 60 GLN H . 25304 1 80 . 1 1 60 60 GLN N N 15 120.79 0.01 . 1 . . . . 60 GLN N . 25304 1 81 . 1 1 61 61 ASP H H 1 8.978 0.002 . 1 . . . . 61 ASP H . 25304 1 82 . 1 1 61 61 ASP N N 15 127.03 0.01 . 1 . . . . 61 ASP N . 25304 1 83 . 1 1 63 63 ASP H H 1 8.188 0.002 . 1 . . . . 63 ASP H . 25304 1 84 . 1 1 63 63 ASP N N 15 127.03 0.01 . 1 . . . . 63 ASP N . 25304 1 85 . 1 1 65 65 TYR H H 1 9.229 0.002 . 1 . . . . 65 TYR H . 25304 1 86 . 1 1 65 65 TYR N N 15 126.57 0.01 . 1 . . . . 65 TYR N . 25304 1 87 . 1 1 68 68 THR H H 1 9.318 0.002 . 1 . . . . 68 THR H . 25304 1 88 . 1 1 68 68 THR N N 15 124.68 0.01 . 1 . . . . 68 THR N . 25304 1 89 . 1 1 69 69 ILE H H 1 9.102 0.002 . 1 . . . . 69 ILE H . 25304 1 90 . 1 1 69 69 ILE N N 15 128.10 0.01 . 1 . . . . 69 ILE N . 25304 1 91 . 1 1 73 73 ALA H H 1 9.211 0.002 . 1 . . . . 73 ALA H . 25304 1 92 . 1 1 73 73 ALA N N 15 124.83 0.01 . 1 . . . . 73 ALA N . 25304 1 93 . 1 1 74 74 LEU H H 1 8.849 0.002 . 1 . . . . 74 LEU H . 25304 1 94 . 1 1 74 74 LEU N N 15 121.15 0.01 . 1 . . . . 74 LEU N . 25304 1 95 . 1 1 76 76 ASP H H 1 8.026 0.002 . 1 . . . . 76 ASP H . 25304 1 96 . 1 1 76 76 ASP N N 15 117.52 0.01 . 1 . . . . 76 ASP N . 25304 1 97 . 1 1 77 77 SER H H 1 7.739 0.002 . 1 . . . . 77 SER H . 25304 1 98 . 1 1 77 77 SER N N 15 116.15 0.01 . 1 . . . . 77 SER N . 25304 1 99 . 1 1 78 78 GLY H H 1 9.107 0.002 . 1 . . . . 78 GLY H . 25304 1 100 . 1 1 78 78 GLY N N 15 110.99 0.01 . 1 . . . . 78 GLY N . 25304 1 101 . 1 1 79 79 GLN H H 1 8.769 0.002 . 1 . . . . 79 GLN H . 25304 1 102 . 1 1 79 79 GLN N N 15 120.42 0.01 . 1 . . . . 79 GLN N . 25304 1 103 . 1 1 80 80 TYR H H 1 9.543 0.002 . 1 . . . . 80 TYR H . 25304 1 104 . 1 1 80 80 TYR N N 15 130.32 0.01 . 1 . . . . 80 TYR N . 25304 1 105 . 1 1 81 81 VAL H H 1 9.552 0.002 . 1 . . . . 81 VAL H . 25304 1 106 . 1 1 81 81 VAL N N 15 122.83 0.01 . 1 . . . . 81 VAL N . 25304 1 107 . 1 1 82 82 CYS H H 1 8.921 0.002 . 1 . . . . 82 CYS H . 25304 1 108 . 1 1 82 82 CYS N N 15 127.54 0.01 . 1 . . . . 82 CYS N . 25304 1 109 . 1 1 83 83 ARG H H 1 9.140 0.002 . 1 . . . . 83 ARG H . 25304 1 110 . 1 1 83 83 ARG N N 15 130.01 0.01 . 1 . . . . 83 ARG N . 25304 1 111 . 1 1 84 84 ALA H H 1 9.045 0.002 . 1 . . . . 84 ALA H . 25304 1 112 . 1 1 84 84 ALA N N 15 126.46 0.01 . 1 . . . . 84 ALA N . 25304 1 113 . 1 1 85 85 ARG H H 1 8.333 0.002 . 1 . . . . 85 ARG H . 25304 1 114 . 1 1 85 85 ARG N N 15 118.54 0.01 . 1 . . . . 85 ARG N . 25304 1 115 . 1 1 86 86 ASN H H 1 9.138 0.002 . 1 . . . . 86 ASN H . 25304 1 116 . 1 1 86 86 ASN N N 15 122.17 0.01 . 1 . . . . 86 ASN N . 25304 1 117 . 1 1 87 87 ALA H H 1 8.971 0.002 . 1 . . . . 87 ALA H . 25304 1 118 . 1 1 87 87 ALA N N 15 120.10 0.01 . 1 . . . . 87 ALA N . 25304 1 119 . 1 1 88 88 ILE H H 1 7.629 0.002 . 1 . . . . 88 ILE H . 25304 1 120 . 1 1 88 88 ILE N N 15 114.37 0.01 . 1 . . . . 88 ILE N . 25304 1 121 . 1 1 89 89 GLY H H 1 7.935 0.002 . 1 . . . . 89 GLY H . 25304 1 122 . 1 1 89 89 GLY N N 15 102.22 0.01 . 1 . . . . 89 GLY N . 25304 1 123 . 1 1 90 90 GLU H H 1 8.854 0.002 . 1 . . . . 90 GLU H . 25304 1 124 . 1 1 90 90 GLU N N 15 117.59 0.01 . 1 . . . . 90 GLU N . 25304 1 125 . 1 1 92 92 PHE H H 1 8.641 0.002 . 1 . . . . 92 PHE H . 25304 1 126 . 1 1 92 92 PHE N N 15 117.89 0.01 . 1 . . . . 92 PHE N . 25304 1 127 . 1 1 93 93 ALA H H 1 8.320 0.002 . 1 . . . . 93 ALA H . 25304 1 128 . 1 1 93 93 ALA N N 15 125.11 0.01 . 1 . . . . 93 ALA N . 25304 1 129 . 1 1 94 94 ALA H H 1 9.466 0.002 . 1 . . . . 94 ALA H . 25304 1 130 . 1 1 94 94 ALA N N 15 123.15 0.01 . 1 . . . . 94 ALA N . 25304 1 131 . 1 1 95 95 VAL H H 1 8.264 0.002 . 1 . . . . 95 VAL H . 25304 1 132 . 1 1 95 95 VAL N N 15 122.41 0.01 . 1 . . . . 95 VAL N . 25304 1 133 . 1 1 97 97 LEU H H 1 8.887 0.002 . 1 . . . . 97 LEU H . 25304 1 134 . 1 1 97 97 LEU N N 15 126.09 0.01 . 1 . . . . 97 LEU N . 25304 1 135 . 1 1 98 98 GLN H H 1 8.265 0.002 . 1 . . . . 98 GLN H . 25304 1 136 . 1 1 98 98 GLN N N 15 120.86 0.01 . 1 . . . . 98 GLN N . 25304 1 137 . 1 1 101 101 ALA H H 1 8.229 0.002 . 1 . . . . 101 ALA H . 25304 1 138 . 1 1 101 101 ALA N N 15 123.97 0.01 . 1 . . . . 101 ALA N . 25304 1 139 . 1 1 104 104 ALA H H 1 8.062 0.002 . 1 . . . . 104 ALA H . 25304 1 140 . 1 1 104 104 ALA N N 15 123.05 0.01 . 1 . . . . 104 ALA N . 25304 1 141 . 1 1 105 105 LEU H H 1 8.378 0.002 . 1 . . . . 105 LEU H . 25304 1 142 . 1 1 105 105 LEU N N 15 119.18 0.01 . 1 . . . . 105 LEU N . 25304 1 143 . 1 1 107 107 HIS H H 1 8.461 0.002 . 1 . . . . 107 HIS H . 25304 1 144 . 1 1 107 107 HIS N N 15 119.41 0.01 . 1 . . . . 107 HIS N . 25304 1 145 . 1 1 108 108 HIS H H 1 8.146 0.002 . 1 . . . . 108 HIS H . 25304 1 146 . 1 1 108 108 HIS N N 15 124.61 0.01 . 1 . . . . 108 HIS N . 25304 1 147 . 1 1 109 109 HIS H H 1 8.461 0.002 . 1 . . . . 109 HIS H . 25304 1 148 . 1 1 109 109 HIS N N 15 123.32 0.01 . 1 . . . . 109 HIS N . 25304 1 149 . 1 1 111 111 HIS H H 1 8.639 0.002 . 1 . . . . 111 HIS H . 25304 1 150 . 1 1 111 111 HIS N N 15 124.62 0.01 . 1 . . . . 111 HIS N . 25304 1 151 . 1 1 112 112 HIS H H 1 7.884 0.002 . 1 . . . . 112 HIS H . 25304 1 152 . 1 1 112 112 HIS N N 15 125.88 0.01 . 1 . . . . 112 HIS N . 25304 1 stop_ save_