################################### # 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 25479 _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' . . . 25479 1 2 '3D HNCA' . . . 25479 1 3 '3D HNCACB' . . . 25479 1 4 '3D HNCO' . . . 25479 1 5 '3D HN(CO)CA' . . . 25479 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 22 22 ALA H H 1 8.223 . . . . . . . 20 ALA H . 25479 1 2 . 1 1 22 22 ALA N N 15 126.040 . . . . . . . 20 ALA N . 25479 1 3 . 1 1 25 25 GLY H H 1 8.607 . . . . . . . 23 GLY H . 25479 1 4 . 1 1 25 25 GLY N N 15 111.678 . . . . . . . 23 GLY N . 25479 1 5 . 1 1 26 26 VAL H H 1 7.504 . . . . . . . 24 VAL H . 25479 1 6 . 1 1 26 26 VAL N N 15 114.876 . . . . . . . 24 VAL N . 25479 1 7 . 1 1 27 27 SER H H 1 8.637 . . . . . . . 25 SER H . 25479 1 8 . 1 1 27 27 SER N N 15 116.341 . . . . . . . 25 SER N . 25479 1 9 . 1 1 34 34 ASN H H 1 7.649 . . . . . . . 32 ASN H . 25479 1 10 . 1 1 34 34 ASN N N 15 119.396 . . . . . . . 32 ASN N . 25479 1 11 . 1 1 35 35 VAL H H 1 8.269 . . . . . . . 33 VAL H . 25479 1 12 . 1 1 35 35 VAL N N 15 120.744 . . . . . . . 33 VAL N . 25479 1 13 . 1 1 36 36 MET H H 1 7.526 . . . . . . . 34 MET H . 25479 1 14 . 1 1 36 36 MET N N 15 113.042 . . . . . . . 34 MET N . 25479 1 15 . 1 1 37 37 VAL H H 1 7.711 . . . . . . . 35 VAL H . 25479 1 16 . 1 1 37 37 VAL N N 15 121.543 . . . . . . . 35 VAL N . 25479 1 17 . 1 1 38 38 TRP H H 1 9.708 . . . . . . . 36 TRP H . 25479 1 18 . 1 1 38 38 TRP N N 15 124.649 . . . . . . . 36 TRP N . 25479 1 19 . 1 1 39 39 ASN H H 1 8.185 . . . . . . . 37 ASN H . 25479 1 20 . 1 1 39 39 ASN N N 15 118.391 . . . . . . . 37 ASN N . 25479 1 21 . 1 1 41 41 MET H H 1 9.076 . . . . . . . 39 MET H . 25479 1 22 . 1 1 41 41 MET N N 15 123.332 . . . . . . . 39 MET N . 25479 1 23 . 1 1 42 42 ILE H H 1 8.999 . . . . . . . 40 ILE H . 25479 1 24 . 1 1 42 42 ILE N N 15 124.993 . . . . . . . 40 ILE N . 25479 1 25 . 1 1 43 43 ILE H H 1 8.621 . . . . . . . 41 ILE H . 25479 1 26 . 1 1 43 43 ILE N N 15 127.406 . . . . . . . 41 ILE N . 25479 1 27 . 1 1 44 44 GLY H H 1 9.426 . . . . . . . 42 GLY H . 25479 1 28 . 1 1 44 44 GLY N N 15 116.114 . . . . . . . 42 GLY N . 25479 1 29 . 1 1 46 46 ALA H H 1 8.522 . . . . . . . 44 ALA H . 25479 1 30 . 1 1 46 46 ALA N N 15 125.298 . . . . . . . 44 ALA N . 25479 1 31 . 1 1 47 47 ASP H H 1 8.938 . . . . . . . 45 ASP H . 25479 1 32 . 1 1 47 47 ASP N N 15 114.932 . . . . . . . 45 ASP N . 25479 1 33 . 1 1 48 48 THR H H 1 7.559 . . . . . . . 46 THR H . 25479 1 34 . 1 1 48 48 THR N N 15 107.314 . . . . . . . 46 THR N . 25479 1 35 . 1 1 50 50 TYR H H 1 9.037 . . . . . . . 48 TYR H . 25479 1 36 . 1 1 50 50 TYR N N 15 124.659 . . . . . . . 48 TYR N . 25479 1 37 . 1 1 51 51 GLU H H 1 7.139 . . . . . . . 49 GLU H . 25479 1 38 . 1 1 51 51 GLU N N 15 120.373 . . . . . . . 49 GLU N . 25479 1 39 . 1 1 52 52 ASP H H 1 8.275 . . . . . . . 50 ASP H . 25479 1 40 . 1 1 52 52 ASP N N 15 117.857 . . . . . . . 50 ASP N . 25479 1 41 . 1 1 53 53 GLY H H 1 8.803 . . . . . . . 51 GLY H . 25479 1 42 . 1 1 53 53 GLY N N 15 110.168 . . . . . . . 51 GLY N . 25479 1 43 . 1 1 54 54 THR H H 1 8.268 . . . . . . . 52 THR H . 25479 1 44 . 1 1 54 54 THR N N 15 116.642 . . . . . . . 52 THR N . 25479 1 45 . 1 1 55 55 PHE H H 1 7.996 . . . . . . . 53 PHE H . 25479 1 46 . 1 1 55 55 PHE N N 15 122.354 . . . . . . . 53 PHE N . 25479 1 47 . 1 1 56 56 ARG H H 1 9.426 . . . . . . . 54 ARG H . 25479 1 48 . 1 1 56 56 ARG N N 15 123.482 . . . . . . . 54 ARG N . 25479 1 49 . 1 1 57 57 LEU H H 1 9.136 . . . . . . . 55 LEU H . 25479 1 50 . 1 1 57 57 LEU N N 15 122.519 . . . . . . . 55 LEU N . 25479 1 51 . 1 1 58 58 LEU H H 1 9.097 . . . . . . . 56 LEU H . 25479 1 52 . 1 1 58 58 LEU N N 15 130.423 . . . . . . . 56 LEU N . 25479 1 53 . 1 1 59 59 LEU H H 1 8.041 . . . . . . . 57 LEU H . 25479 1 54 . 1 1 59 59 LEU N N 15 118.286 . . . . . . . 57 LEU N . 25479 1 55 . 1 1 60 60 GLU H H 1 7.223 . . . . . . . 58 GLU H . 25479 1 56 . 1 1 60 60 GLU N N 15 122.519 . . . . . . . 58 GLU N . 25479 1 57 . 1 1 67 67 ASN H H 1 8.073 . . . . . . . 65 ASN H . 25479 1 58 . 1 1 67 67 ASN N N 15 113.147 . . . . . . . 65 ASN N . 25479 1 59 . 1 1 68 68 LYS H H 1 7.200 . . . . . . . 66 LYS H . 25479 1 60 . 1 1 68 68 LYS N N 15 116.698 . . . . . . . 66 LYS N . 25479 1 61 . 1 1 78 78 MET H H 1 6.769 . . . . . . . 76 MET H . 25479 1 62 . 1 1 78 78 MET N N 15 122.751 . . . . . . . 76 MET N . 25479 1 63 . 1 1 82 82 ASN H H 1 11.176 . . . . . . . 80 ASN H . 25479 1 64 . 1 1 82 82 ASN N N 15 115.962 . . . . . . . 80 ASN N . 25479 1 65 . 1 1 83 83 VAL H H 1 7.426 . . . . . . . 81 VAL H . 25479 1 66 . 1 1 83 83 VAL N N 15 121.465 . . . . . . . 81 VAL N . 25479 1 67 . 1 1 84 84 TYR H H 1 8.831 . . . . . . . 82 TYR H . 25479 1 68 . 1 1 84 84 TYR N N 15 125.153 . . . . . . . 82 TYR N . 25479 1 69 . 1 1 85 85 ALA H H 1 8.972 . . . . . . . 83 ALA H . 25479 1 70 . 1 1 85 85 ALA N N 15 125.718 . . . . . . . 83 ALA N . 25479 1 71 . 1 1 86 86 ASN H H 1 7.642 . . . . . . . 84 ASN H . 25479 1 72 . 1 1 86 86 ASN N N 15 113.257 . . . . . . . 84 ASN N . 25479 1 73 . 1 1 87 87 GLY H H 1 8.305 . . . . . . . 85 GLY H . 25479 1 74 . 1 1 87 87 GLY N N 15 108.862 . . . . . . . 85 GLY N . 25479 1 75 . 1 1 88 88 GLU H H 1 7.821 . . . . . . . 86 GLU H . 25479 1 76 . 1 1 88 88 GLU N N 15 119.473 . . . . . . . 86 GLU N . 25479 1 77 . 1 1 89 89 ILE H H 1 9.238 . . . . . . . 87 ILE H . 25479 1 78 . 1 1 89 89 ILE N N 15 120.621 . . . . . . . 87 ILE N . 25479 1 79 . 1 1 90 90 CYS H H 1 8.574 . . . . . . . 88 CYS H . 25479 1 80 . 1 1 90 90 CYS N N 15 128.011 . . . . . . . 88 CYS N . 25479 1 81 . 1 1 101 101 THR H H 1 6.724 . . . . . . . 99 THR H . 25479 1 82 . 1 1 101 101 THR N N 15 108.774 . . . . . . . 99 THR N . 25479 1 83 . 1 1 102 102 TYR H H 1 6.900 . . . . . . . 100 TYR H . 25479 1 84 . 1 1 102 102 TYR N N 15 123.372 . . . . . . . 100 TYR N . 25479 1 85 . 1 1 104 104 VAL H H 1 7.420 . . . . . . . 102 VAL H . 25479 1 86 . 1 1 104 104 VAL N N 15 119.454 . . . . . . . 102 VAL N . 25479 1 87 . 1 1 105 105 ALA H H 1 7.929 . . . . . . . 103 ALA H . 25479 1 88 . 1 1 105 105 ALA N N 15 120.163 . . . . . . . 103 ALA N . 25479 1 89 . 1 1 106 106 SER H H 1 8.403 . . . . . . . 104 SER H . 25479 1 90 . 1 1 106 106 SER N N 15 114.599 . . . . . . . 104 SER N . 25479 1 91 . 1 1 107 107 ILE H H 1 8.600 . . . . . . . 105 ILE H . 25479 1 92 . 1 1 107 107 ILE N N 15 125.944 . . . . . . . 105 ILE N . 25479 1 93 . 1 1 108 108 LEU H H 1 8.219 . . . . . . . 106 LEU H . 25479 1 94 . 1 1 108 108 LEU N N 15 117.850 . . . . . . . 106 LEU N . 25479 1 95 . 1 1 109 109 THR H H 1 8.715 . . . . . . . 107 THR H . 25479 1 96 . 1 1 109 109 THR N N 15 113.533 . . . . . . . 107 THR N . 25479 1 97 . 1 1 110 110 SER H H 1 7.848 . . . . . . . 108 SER H . 25479 1 98 . 1 1 110 110 SER N N 15 121.244 . . . . . . . 108 SER N . 25479 1 99 . 1 1 111 111 ILE H H 1 7.846 . . . . . . . 109 ILE H . 25479 1 100 . 1 1 111 111 ILE N N 15 123.126 . . . . . . . 109 ILE N . 25479 1 101 . 1 1 112 112 GLN H H 1 8.382 . . . . . . . 110 GLN H . 25479 1 102 . 1 1 112 112 GLN N N 15 120.432 . . . . . . . 110 GLN N . 25479 1 103 . 1 1 113 113 SER H H 1 7.928 . . . . . . . 111 SER H . 25479 1 104 . 1 1 113 113 SER N N 15 114.195 . . . . . . . 111 SER N . 25479 1 105 . 1 1 114 114 LEU H H 1 7.524 . . . . . . . 112 LEU H . 25479 1 106 . 1 1 114 114 LEU N N 15 121.210 . . . . . . . 112 LEU N . 25479 1 107 . 1 1 121 121 ALA H H 1 7.723 . . . . . . . 119 ALA H . 25479 1 108 . 1 1 121 121 ALA N N 15 121.149 . . . . . . . 119 ALA N . 25479 1 109 . 1 1 122 122 SER H H 1 7.101 . . . . . . . 120 SER H . 25479 1 110 . 1 1 122 122 SER N N 15 113.134 . . . . . . . 120 SER N . 25479 1 111 . 1 1 124 124 ALA H H 1 8.209 . . . . . . . 122 ALA H . 25479 1 112 . 1 1 124 124 ALA N N 15 128.841 . . . . . . . 122 ALA N . 25479 1 113 . 1 1 125 125 ASN H H 1 7.227 . . . . . . . 123 ASN H . 25479 1 114 . 1 1 125 125 ASN N N 15 115.920 . . . . . . . 123 ASN N . 25479 1 115 . 1 1 127 127 GLU H H 1 8.235 . . . . . . . 125 GLU H . 25479 1 116 . 1 1 127 127 GLU N N 15 124.985 . . . . . . . 125 GLU N . 25479 1 117 . 1 1 128 128 ALA H H 1 7.121 . . . . . . . 126 ALA H . 25479 1 118 . 1 1 128 128 ALA N N 15 120.065 . . . . . . . 126 ALA N . 25479 1 119 . 1 1 129 129 ALA H H 1 8.160 . . . . . . . 127 ALA H . 25479 1 120 . 1 1 129 129 ALA N N 15 119.983 . . . . . . . 127 ALA N . 25479 1 121 . 1 1 130 130 THR H H 1 8.412 . . . . . . . 128 THR H . 25479 1 122 . 1 1 130 130 THR N N 15 116.124 . . . . . . . 128 THR N . 25479 1 123 . 1 1 131 131 LEU H H 1 8.374 . . . . . . . 129 LEU H . 25479 1 124 . 1 1 131 131 LEU N N 15 121.832 . . . . . . . 129 LEU N . 25479 1 125 . 1 1 132 132 PHE H H 1 9.029 . . . . . . . 130 PHE H . 25479 1 126 . 1 1 132 132 PHE N N 15 128.219 . . . . . . . 130 PHE N . 25479 1 127 . 1 1 133 133 LYS H H 1 8.780 . . . . . . . 131 LYS H . 25479 1 128 . 1 1 133 133 LYS N N 15 124.102 . . . . . . . 131 LYS N . 25479 1 129 . 1 1 134 134 ASP H H 1 8.923 . . . . . . . 132 ASP H . 25479 1 130 . 1 1 134 134 ASP N N 15 126.028 . . . . . . . 132 ASP N . 25479 1 131 . 1 1 135 135 HIS H H 1 8.567 . . . . . . . 133 HIS H . 25479 1 132 . 1 1 135 135 HIS N N 15 120.520 . . . . . . . 133 HIS N . 25479 1 133 . 1 1 140 140 VAL H H 1 9.303 . . . . . . . 138 VAL H . 25479 1 134 . 1 1 140 140 VAL N N 15 125.585 . . . . . . . 138 VAL N . 25479 1 135 . 1 1 141 141 LYS H H 1 7.583 . . . . . . . 139 LYS H . 25479 1 136 . 1 1 141 141 LYS N N 15 118.983 . . . . . . . 139 LYS N . 25479 1 137 . 1 1 142 142 ARG H H 1 7.989 . . . . . . . 140 ARG H . 25479 1 138 . 1 1 142 142 ARG N N 15 113.610 . . . . . . . 140 ARG N . 25479 1 139 . 1 1 143 143 VAL H H 1 8.464 . . . . . . . 141 VAL H . 25479 1 140 . 1 1 143 143 VAL N N 15 117.789 . . . . . . . 141 VAL N . 25479 1 141 . 1 1 144 144 LYS H H 1 7.949 . . . . . . . 142 LYS H . 25479 1 142 . 1 1 144 144 LYS N N 15 126.467 . . . . . . . 142 LYS N . 25479 1 143 . 1 1 148 148 GLU H H 1 8.673 . . . . . . . 146 GLU H . 25479 1 144 . 1 1 148 148 GLU N N 15 123.408 . . . . . . . 146 GLU N . 25479 1 145 . 1 1 149 149 LYS H H 1 7.312 . . . . . . . 147 LYS H . 25479 1 146 . 1 1 149 149 LYS N N 15 118.461 . . . . . . . 147 LYS N . 25479 1 147 . 1 1 150 150 SER H H 1 7.344 . . . . . . . 148 SER H . 25479 1 148 . 1 1 150 150 SER N N 15 111.304 . . . . . . . 148 SER N . 25479 1 149 . 1 1 151 151 TRP H H 1 7.870 . . . . . . . 149 TRP H . 25479 1 150 . 1 1 151 151 TRP N N 15 128.144 . . . . . . . 149 TRP N . 25479 1 151 . 1 1 152 152 GLU H H 1 7.492 . . . . . . . 150 GLU H . 25479 1 152 . 1 1 152 152 GLU N N 15 119.270 . . . . . . . 150 GLU N . 25479 1 stop_ save_