################################### # 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 25046 _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' . . . 25046 1 2 '3D CBCA(CO)NH' . . . 25046 1 3 '3D C(CO)NH' . . . 25046 1 4 '3D HNCO' . . . 25046 1 5 '3D HNCA' . . . 25046 1 6 '3D HN(CO)CA' . . . 25046 1 7 '3D HNCACB' . . . 25046 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 ARG H H 1 8.414 . . . . . . . 3 ARG H . 25046 1 2 . 1 1 3 3 ARG N N 15 122.66 . . . . . . . 3 ARG N . 25046 1 3 . 1 1 4 4 LEU H H 1 6.542 . . . . . . . 4 LEU H . 25046 1 4 . 1 1 4 4 LEU N N 15 117.813 . . . . . . . 4 LEU N . 25046 1 5 . 1 1 5 5 CYS H H 1 9.038 . . . . . . . 5 CYS H . 25046 1 6 . 1 1 5 5 CYS N N 15 121.254 . . . . . . . 5 CYS N . 25046 1 7 . 1 1 6 6 ARG H H 1 9.195 . . . . . . . 6 ARG H . 25046 1 8 . 1 1 6 6 ARG N N 15 123.273 . . . . . . . 6 ARG N . 25046 1 9 . 1 1 7 7 HIS H H 1 9.059 . . . . . . . 7 HIS H . 25046 1 10 . 1 1 7 7 HIS N N 15 125.858 . . . . . . . 7 HIS N . 25046 1 11 . 1 1 10 10 LYS H H 1 9.436 . . . . . . . 10 LYS H . 25046 1 12 . 1 1 10 10 LYS N N 15 124.869 . . . . . . . 10 LYS N . 25046 1 13 . 1 1 13 13 THR H H 1 9.714 . . . . . . . 13 THR H . 25046 1 14 . 1 1 13 13 THR N N 15 119.04 . . . . . . . 13 THR N . 25046 1 15 . 1 1 14 14 PHE H H 1 9.028 . . . . . . . 14 PHE H . 25046 1 16 . 1 1 14 14 PHE N N 15 128.789 . . . . . . . 14 PHE N . 25046 1 17 . 1 1 15 15 PHE H H 1 8.641 . . . . . . . 15 PHE H . 25046 1 18 . 1 1 15 15 PHE N N 15 126.505 . . . . . . . 15 PHE N . 25046 1 19 . 1 1 16 16 GLN H H 1 8.636 . . . . . . . 16 GLN H . 25046 1 20 . 1 1 16 16 GLN N N 15 127.179 . . . . . . . 16 GLN N . 25046 1 21 . 1 1 18 18 ASN H H 1 7.503 . . . . . . . 18 ASN H . 25046 1 22 . 1 1 18 18 ASN N N 15 118.147 . . . . . . . 18 ASN N . 25046 1 23 . 1 1 19 19 CYS H H 1 9.372 . . . . . . . 19 CYS H . 25046 1 24 . 1 1 19 19 CYS N N 15 117.021 . . . . . . . 19 CYS N . 25046 1 25 . 1 1 20 20 TYR H H 1 9.867 . . . . . . . 20 TYR H . 25046 1 26 . 1 1 20 20 TYR N N 15 121.178 . . . . . . . 20 TYR N . 25046 1 27 . 1 1 21 21 PHE H H 1 8.526 . . . . . . . 21 PHE H . 25046 1 28 . 1 1 21 21 PHE N N 15 125.247 . . . . . . . 21 PHE N . 25046 1 29 . 1 1 22 22 MET H H 1 7.662 . . . . . . . 22 MET H . 25046 1 30 . 1 1 22 22 MET N N 15 127.166 . . . . . . . 22 MET N . 25046 1 31 . 1 1 23 23 SER H H 1 7.66 . . . . . . . 23 SER H . 25046 1 32 . 1 1 23 23 SER N N 15 118.893 . . . . . . . 23 SER N . 25046 1 33 . 1 1 25 25 SER H H 1 7.123 . . . . . . . 25 SER H . 25046 1 34 . 1 1 25 25 SER N N 15 113.436 . . . . . . . 25 SER N . 25046 1 35 . 1 1 26 26 GLN H H 1 8.319 . . . . . . . 26 GLN H . 25046 1 36 . 1 1 26 26 GLN N N 15 116.662 . . . . . . . 26 GLN N . 25046 1 37 . 1 1 31 31 ASP H H 1 8.927 . . . . . . . 31 ASP H . 25046 1 38 . 1 1 31 31 ASP N N 15 118.345 . . . . . . . 31 ASP N . 25046 1 39 . 1 1 32 32 SER H H 1 7.8 . . . . . . . 32 SER H . 25046 1 40 . 1 1 32 32 SER N N 15 123.288 . . . . . . . 32 SER N . 25046 1 41 . 1 1 33 33 VAL H H 1 7.302 . . . . . . . 33 VAL H . 25046 1 42 . 1 1 33 33 VAL N N 15 122.902 . . . . . . . 33 VAL N . 25046 1 43 . 1 1 34 34 THR H H 1 7.438 . . . . . . . 34 THR H . 25046 1 44 . 1 1 34 34 THR N N 15 114.731 . . . . . . . 34 THR N . 25046 1 45 . 1 1 35 35 ALA H H 1 7.72 . . . . . . . 35 ALA H . 25046 1 46 . 1 1 35 35 ALA N N 15 124.562 . . . . . . . 35 ALA N . 25046 1 47 . 1 1 36 36 CYS H H 1 7.645 . . . . . . . 36 CYS H . 25046 1 48 . 1 1 36 36 CYS N N 15 112.524 . . . . . . . 36 CYS N . 25046 1 49 . 1 1 38 38 GLU H H 1 8.196 . . . . . . . 38 GLU H . 25046 1 50 . 1 1 38 38 GLU N N 15 119.465 . . . . . . . 38 GLU N . 25046 1 51 . 1 1 39 39 VAL H H 1 7.066 . . . . . . . 39 VAL H . 25046 1 52 . 1 1 39 39 VAL N N 15 109.769 . . . . . . . 39 VAL N . 25046 1 53 . 1 1 40 40 ARG H H 1 7.871 . . . . . . . 40 ARG H . 25046 1 54 . 1 1 40 40 ARG N N 15 115.656 . . . . . . . 40 ARG N . 25046 1 55 . 1 1 41 41 ALA H H 1 8.069 . . . . . . . 41 ALA H . 25046 1 56 . 1 1 41 41 ALA N N 15 120.291 . . . . . . . 41 ALA N . 25046 1 57 . 1 1 42 42 GLN H H 1 8.037 . . . . . . . 42 GLN H . 25046 1 58 . 1 1 42 42 GLN N N 15 116.856 . . . . . . . 42 GLN N . 25046 1 59 . 1 1 43 43 LEU H H 1 9.07 . . . . . . . 43 LEU H . 25046 1 60 . 1 1 43 43 LEU N N 15 133.098 . . . . . . . 43 LEU N . 25046 1 61 . 1 1 45 45 VAL H H 1 7.044 . . . . . . . 45 VAL H . 25046 1 62 . 1 1 45 45 VAL N N 15 127.82 . . . . . . . 45 VAL N . 25046 1 63 . 1 1 47 47 LYS H H 1 9.097 . . . . . . . 47 LYS H . 25046 1 64 . 1 1 47 47 LYS N N 15 123.146 . . . . . . . 47 LYS N . 25046 1 65 . 1 1 48 48 THR H H 1 7.458 . . . . . . . 48 THR H . 25046 1 66 . 1 1 48 48 THR N N 15 107.032 . . . . . . . 48 THR N . 25046 1 67 . 1 1 49 49 ALA H H 1 9.18 . . . . . . . 49 ALA H . 25046 1 68 . 1 1 49 49 ALA N N 15 125.065 . . . . . . . 49 ALA N . 25046 1 69 . 1 1 50 50 GLU H H 1 8.849 . . . . . . . 50 GLU H . 25046 1 70 . 1 1 50 50 GLU N N 15 117.334 . . . . . . . 50 GLU N . 25046 1 71 . 1 1 51 51 GLU H H 1 8.098 . . . . . . . 51 GLU H . 25046 1 72 . 1 1 51 51 GLU N N 15 123.556 . . . . . . . 51 GLU N . 25046 1 73 . 1 1 52 52 GLN H H 1 7.668 . . . . . . . 52 GLN H . 25046 1 74 . 1 1 52 52 GLN N N 15 121.349 . . . . . . . 52 GLN N . 25046 1 75 . 1 1 53 53 ASN H H 1 8.124 . . . . . . . 53 ASN H . 25046 1 76 . 1 1 53 53 ASN N N 15 116.964 . . . . . . . 53 ASN N . 25046 1 77 . 1 1 54 54 PHE H H 1 7.577 . . . . . . . 54 PHE H . 25046 1 78 . 1 1 54 54 PHE N N 15 120.404 . . . . . . . 54 PHE N . 25046 1 79 . 1 1 55 55 LEU H H 1 7.899 . . . . . . . 55 LEU H . 25046 1 80 . 1 1 55 55 LEU N N 15 120.063 . . . . . . . 55 LEU N . 25046 1 81 . 1 1 56 56 GLN H H 1 8.802 . . . . . . . 56 GLN H . 25046 1 82 . 1 1 56 56 GLN N N 15 122.304 . . . . . . . 56 GLN N . 25046 1 83 . 1 1 57 57 LEU H H 1 7.503 . . . . . . . 57 LEU H . 25046 1 84 . 1 1 57 57 LEU N N 15 119.593 . . . . . . . 57 LEU N . 25046 1 85 . 1 1 58 58 GLN H H 1 7.415 . . . . . . . 58 GLN H . 25046 1 86 . 1 1 58 58 GLN N N 15 116.309 . . . . . . . 58 GLN N . 25046 1 87 . 1 1 59 59 THR H H 1 7.671 . . . . . . . 59 THR H . 25046 1 88 . 1 1 59 59 THR N N 15 111.756 . . . . . . . 59 THR N . 25046 1 89 . 1 1 60 60 SER H H 1 8.094 . . . . . . . 60 SER H . 25046 1 90 . 1 1 60 60 SER N N 15 118.719 . . . . . . . 60 SER N . 25046 1 91 . 1 1 61 61 ARG H H 1 7.921 . . . . . . . 61 ARG H . 25046 1 92 . 1 1 61 61 ARG N N 15 121.494 . . . . . . . 61 ARG N . 25046 1 93 . 1 1 62 62 SER H H 1 7.182 . . . . . . . 62 SER H . 25046 1 94 . 1 1 62 62 SER N N 15 111.486 . . . . . . . 62 SER N . 25046 1 95 . 1 1 63 63 ASN H H 1 7.756 . . . . . . . 63 ASN H . 25046 1 96 . 1 1 63 63 ASN N N 15 118.41 . . . . . . . 63 ASN N . 25046 1 97 . 1 1 64 64 ARG H H 1 7.353 . . . . . . . 64 ARG H . 25046 1 98 . 1 1 64 64 ARG N N 15 116.397 . . . . . . . 64 ARG N . 25046 1 99 . 1 1 65 65 PHE H H 1 8.783 . . . . . . . 65 PHE H . 25046 1 100 . 1 1 65 65 PHE N N 15 125.362 . . . . . . . 65 PHE N . 25046 1 101 . 1 1 67 67 TRP H H 1 9.856 . . . . . . . 67 TRP H . 25046 1 102 . 1 1 67 67 TRP N N 15 124.869 . . . . . . . 67 TRP N . 25046 1 103 . 1 1 69 69 GLY H H 1 9.82 . . . . . . . 69 GLY H . 25046 1 104 . 1 1 69 69 GLY N N 15 112.058 . . . . . . . 69 GLY N . 25046 1 105 . 1 1 70 70 LEU H H 1 8.373 . . . . . . . 70 LEU H . 25046 1 106 . 1 1 70 70 LEU N N 15 127.786 . . . . . . . 70 LEU N . 25046 1 107 . 1 1 72 72 ASP H H 1 7.85 . . . . . . . 72 ASP H . 25046 1 108 . 1 1 72 72 ASP N N 15 123.573 . . . . . . . 72 ASP N . 25046 1 109 . 1 1 74 74 ASN H H 1 7.778 . . . . . . . 74 ASN H . 25046 1 110 . 1 1 74 74 ASN N N 15 115.662 . . . . . . . 74 ASN N . 25046 1 111 . 1 1 76 76 GLU H H 1 8.071 . . . . . . . 76 GLU H . 25046 1 112 . 1 1 76 76 GLU N N 15 127.907 . . . . . . . 76 GLU N . 25046 1 113 . 1 1 78 78 THR H H 1 8.268 . . . . . . . 78 THR H . 25046 1 114 . 1 1 78 78 THR N N 15 121.58 . . . . . . . 78 THR N . 25046 1 115 . 1 1 80 80 GLN H H 1 9.013 . . . . . . . 80 GLN H . 25046 1 116 . 1 1 80 80 GLN N N 15 123.431 . . . . . . . 80 GLN N . 25046 1 117 . 1 1 81 81 TRP H H 1 9.499 . . . . . . . 81 TRP H . 25046 1 118 . 1 1 81 81 TRP N N 15 126.962 . . . . . . . 81 TRP N . 25046 1 119 . 1 1 82 82 VAL H H 1 8.929 . . . . . . . 82 VAL H . 25046 1 120 . 1 1 82 82 VAL N N 15 115.286 . . . . . . . 82 VAL N . 25046 1 121 . 1 1 83 83 ASP H H 1 7.256 . . . . . . . 83 ASP H . 25046 1 122 . 1 1 83 83 ASP N N 15 117.882 . . . . . . . 83 ASP N . 25046 1 123 . 1 1 84 84 GLY H H 1 8.462 . . . . . . . 84 GLY H . 25046 1 124 . 1 1 84 84 GLY N N 15 109.033 . . . . . . . 84 GLY N . 25046 1 125 . 1 1 85 85 SER H H 1 8.245 . . . . . . . 85 SER H . 25046 1 126 . 1 1 85 85 SER N N 15 119.122 . . . . . . . 85 SER N . 25046 1 127 . 1 1 87 87 LEU H H 1 7.852 . . . . . . . 87 LEU H . 25046 1 128 . 1 1 87 87 LEU N N 15 121.448 . . . . . . . 87 LEU N . 25046 1 129 . 1 1 88 88 SER H H 1 8.942 . . . . . . . 88 SER H . 25046 1 130 . 1 1 88 88 SER N N 15 127.337 . . . . . . . 88 SER N . 25046 1 131 . 1 1 91 91 PHE H H 1 8.173 . . . . . . . 91 PHE H . 25046 1 132 . 1 1 91 91 PHE N N 15 120.462 . . . . . . . 91 PHE N . 25046 1 133 . 1 1 92 92 GLN H H 1 7.362 . . . . . . . 92 GLN H . 25046 1 134 . 1 1 92 92 GLN N N 15 117.665 . . . . . . . 92 GLN N . 25046 1 135 . 1 1 93 93 ARG H H 1 6.953 . . . . . . . 93 ARG H . 25046 1 136 . 1 1 93 93 ARG N N 15 113.603 . . . . . . . 93 ARG N . 25046 1 137 . 1 1 94 94 TYR H H 1 6.644 . . . . . . . 94 TYR H . 25046 1 138 . 1 1 94 94 TYR N N 15 118.51 . . . . . . . 94 TYR N . 25046 1 139 . 1 1 95 95 TRP H H 1 6.365 . . . . . . . 95 TRP H . 25046 1 140 . 1 1 95 95 TRP N N 15 117.872 . . . . . . . 95 TRP N . 25046 1 141 . 1 1 96 96 ASN H H 1 9.773 . . . . . . . 96 ASN H . 25046 1 142 . 1 1 96 96 ASN N N 15 122.655 . . . . . . . 96 ASN N . 25046 1 143 . 1 1 97 97 SER H H 1 8.488 . . . . . . . 97 SER H . 25046 1 144 . 1 1 97 97 SER N N 15 114.049 . . . . . . . 97 SER N . 25046 1 145 . 1 1 106 106 GLU H H 1 7.667 . . . . . . . 106 GLU H . 25046 1 146 . 1 1 106 106 GLU N N 15 123.009 . . . . . . . 106 GLU N . 25046 1 147 . 1 1 109 109 ALA H H 1 7.958 . . . . . . . 109 ALA H . 25046 1 148 . 1 1 109 109 ALA N N 15 126.411 . . . . . . . 109 ALA N . 25046 1 149 . 1 1 111 111 PHE H H 1 9.372 . . . . . . . 111 PHE H . 25046 1 150 . 1 1 111 111 PHE N N 15 120.799 . . . . . . . 111 PHE N . 25046 1 151 . 1 1 113 113 GLY H H 1 8.723 . . . . . . . 113 GLY H . 25046 1 152 . 1 1 113 113 GLY N N 15 115.666 . . . . . . . 113 GLY N . 25046 1 153 . 1 1 116 116 TRP H H 1 8.351 . . . . . . . 116 TRP H . 25046 1 154 . 1 1 116 116 TRP N N 15 122.348 . . . . . . . 116 TRP N . 25046 1 155 . 1 1 119 119 ASN H H 1 9.934 . . . . . . . 119 ASN H . 25046 1 156 . 1 1 119 119 ASN N N 15 124.91 . . . . . . . 119 ASN N . 25046 1 157 . 1 1 120 120 ARG H H 1 9.475 . . . . . . . 120 ARG H . 25046 1 158 . 1 1 120 120 ARG N N 15 122.429 . . . . . . . 120 ARG N . 25046 1 159 . 1 1 123 123 VAL H H 1 7.603 . . . . . . . 123 VAL H . 25046 1 160 . 1 1 123 123 VAL N N 15 121.405 . . . . . . . 123 VAL N . 25046 1 161 . 1 1 126 126 TYR H H 1 7.104 . . . . . . . 126 TYR H . 25046 1 162 . 1 1 126 126 TYR N N 15 116.631 . . . . . . . 126 TYR N . 25046 1 163 . 1 1 133 133 ALA H H 1 7.792 . . . . . . . 133 ALA H . 25046 1 164 . 1 1 133 133 ALA N N 15 122.859 . . . . . . . 133 ALA N . 25046 1 165 . 1 1 134 134 ALA H H 1 8.54 . . . . . . . 134 ALA H . 25046 1 166 . 1 1 134 134 ALA N N 15 123.55 . . . . . . . 134 ALA N . 25046 1 167 . 1 1 138 138 ASP H H 1 8.295 . . . . . . . 138 ASP H . 25046 1 168 . 1 1 138 138 ASP N N 15 122.505 . . . . . . . 138 ASP N . 25046 1 stop_ save_