################################### # 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 27065 _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 PDSD (50 ms)' . . . 27065 1 2 '2D NCACX' . . . 27065 1 3 '3D NCACX' . . . 27065 1 4 '2D NCOCX' . . . 27065 1 5 '3D NCOCX' . . . 27065 1 6 '2D NCACB' . . . 27065 1 7 '3D NCACB' . . . 27065 1 8 '2D NcoCACB' . . . 27065 1 9 '3D NCOCA' . . . 27065 1 10 '3D CANCO' . . . 27065 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 49 49 LYS C C 13 173.792 0.089 . 1 . . . . 49 LYS C . 27065 1 2 . 1 1 49 49 LYS CA C 13 52.898 0.000 . 1 . . . . 49 LYS CA . 27065 1 3 . 1 1 50 50 TYR C C 13 171.732 0.054 . 1 . . . . 50 TYR C . 27065 1 4 . 1 1 50 50 TYR CA C 13 54.675 0.152 . 1 . . . . 50 TYR CA . 27065 1 5 . 1 1 50 50 TYR CB C 13 39.580 0.148 . 1 . . . . 50 TYR CB . 27065 1 6 . 1 1 50 50 TYR N N 15 121.513 0.091 . 1 . . . . 50 TYR N . 27065 1 7 . 1 1 51 51 ALA C C 13 171.479 0.065 . 1 . . . . 51 ALA C . 27065 1 8 . 1 1 51 51 ALA CA C 13 50.158 0.068 . 1 . . . . 51 ALA CA . 27065 1 9 . 1 1 51 51 ALA CB C 13 19.174 0.009 . 1 . . . . 51 ALA CB . 27065 1 10 . 1 1 51 51 ALA N N 15 130.104 0.130 . 1 . . . . 51 ALA N . 27065 1 11 . 1 1 52 52 SER C C 13 171.283 0.000 . 1 . . . . 52 SER C . 27065 1 12 . 1 1 52 52 SER CA C 13 55.455 0.042 . 1 . . . . 52 SER CA . 27065 1 13 . 1 1 52 52 SER CB C 13 64.986 0.038 . 1 . . . . 52 SER CB . 27065 1 14 . 1 1 52 52 SER N N 15 112.198 0.140 . 1 . . . . 52 SER N . 27065 1 15 . 1 1 60 60 SER C C 13 171.004 0.181 . 1 . . . . 60 SER C . 27065 1 16 . 1 1 60 60 SER CA C 13 55.262 0.084 . 1 . . . . 60 SER CA . 27065 1 17 . 1 1 60 60 SER CB C 13 65.052 0.123 . 1 . . . . 60 SER CB . 27065 1 18 . 1 1 60 60 SER N N 15 112.531 0.119 . 1 . . . . 60 SER N . 27065 1 19 . 1 1 61 61 ARG C C 13 173.726 0.055 . 1 . . . . 61 ARG C . 27065 1 20 . 1 1 61 61 ARG CA C 13 52.940 0.102 . 1 . . . . 61 ARG CA . 27065 1 21 . 1 1 61 61 ARG CB C 13 32.135 0.122 . 1 . . . . 61 ARG CB . 27065 1 22 . 1 1 61 61 ARG CG C 13 26.039 0.173 . 1 . . . . 61 ARG CG . 27065 1 23 . 1 1 61 61 ARG CD C 13 41.645 0.053 . 1 . . . . 61 ARG CD . 27065 1 24 . 1 1 61 61 ARG N N 15 118.300 0.267 . 1 . . . . 61 ARG N . 27065 1 25 . 1 1 62 62 PHE C C 13 170.738 0.121 . 1 . . . . 62 PHE C . 27065 1 26 . 1 1 62 62 PHE CA C 13 59.559 0.098 . 1 . . . . 62 PHE CA . 27065 1 27 . 1 1 62 62 PHE CB C 13 42.841 0.000 . 1 . . . . 62 PHE CB . 27065 1 28 . 1 1 62 62 PHE N N 15 118.779 0.033 . 1 . . . . 62 PHE N . 27065 1 29 . 1 1 63 63 SER C C 13 172.554 0.088 . 1 . . . . 63 SER C . 27065 1 30 . 1 1 63 63 SER CA C 13 54.577 0.090 . 1 . . . . 63 SER CA . 27065 1 31 . 1 1 63 63 SER CB C 13 63.037 0.056 . 1 . . . . 63 SER CB . 27065 1 32 . 1 1 63 63 SER N N 15 121.495 0.123 . 1 . . . . 63 SER N . 27065 1 33 . 1 1 64 64 GLY C C 13 172.688 0.129 . 1 . . . . 64 GLY C . 27065 1 34 . 1 1 64 64 GLY CA C 13 46.221 0.086 . 1 . . . . 64 GLY CA . 27065 1 35 . 1 1 64 64 GLY N N 15 111.353 0.074 . 1 . . . . 64 GLY N . 27065 1 36 . 1 1 65 65 SER C C 13 176.008 0.051 . 1 . . . . 65 SER C . 27065 1 37 . 1 1 65 65 SER CA C 13 55.470 0.095 . 1 . . . . 65 SER CA . 27065 1 38 . 1 1 65 65 SER CB C 13 61.727 0.058 . 1 . . . . 65 SER CB . 27065 1 39 . 1 1 65 65 SER N N 15 106.308 0.118 . 1 . . . . 65 SER N . 27065 1 40 . 1 1 66 66 GLY C C 13 171.508 0.074 . 1 . . . . 66 GLY C . 27065 1 41 . 1 1 66 66 GLY CA C 13 44.710 0.093 . 1 . . . . 66 GLY CA . 27065 1 42 . 1 1 66 66 GLY N N 15 104.123 0.174 . 1 . . . . 66 GLY N . 27065 1 43 . 1 1 67 67 SER C C 13 171.639 0.088 . 1 . . . . 67 SER C . 27065 1 44 . 1 1 67 67 SER CA C 13 56.773 0.131 . 1 . . . . 67 SER CA . 27065 1 45 . 1 1 67 67 SER CB C 13 63.262 0.026 . 1 . . . . 67 SER CB . 27065 1 46 . 1 1 67 67 SER N N 15 114.671 0.173 . 1 . . . . 67 SER N . 27065 1 47 . 1 1 68 68 GLY C C 13 171.931 0.002 . 1 . . . . 68 GLY C . 27065 1 48 . 1 1 68 68 GLY CA C 13 43.645 0.150 . 1 . . . . 68 GLY CA . 27065 1 49 . 1 1 68 68 GLY N N 15 108.687 0.068 . 1 . . . . 68 GLY N . 27065 1 50 . 1 1 69 69 THR C C 13 171.542 0.189 . 1 . . . . 69 THR C . 27065 1 51 . 1 1 69 69 THR CA C 13 61.203 0.086 . 1 . . . . 69 THR CA . 27065 1 52 . 1 1 69 69 THR CB C 13 69.792 0.091 . 1 . . . . 69 THR CB . 27065 1 53 . 1 1 69 69 THR CG2 C 13 21.054 0.096 . 1 . . . . 69 THR CG2 . 27065 1 54 . 1 1 69 69 THR N N 15 122.092 0.181 . 1 . . . . 69 THR N . 27065 1 55 . 1 1 70 70 ASP C C 13 171.720 0.095 . 1 . . . . 70 ASP C . 27065 1 56 . 1 1 70 70 ASP CA C 13 50.551 0.137 . 1 . . . . 70 ASP CA . 27065 1 57 . 1 1 70 70 ASP CB C 13 38.737 0.082 . 1 . . . . 70 ASP CB . 27065 1 58 . 1 1 70 70 ASP CG C 13 175.221 0.000 . 1 . . . . 70 ASP CG . 27065 1 59 . 1 1 70 70 ASP N N 15 125.025 0.124 . 1 . . . . 70 ASP N . 27065 1 60 . 1 1 71 71 PHE C C 13 171.899 0.150 . 1 . . . . 71 PHE C . 27065 1 61 . 1 1 71 71 PHE CA C 13 50.782 0.096 . 1 . . . . 71 PHE CA . 27065 1 62 . 1 1 71 71 PHE CB C 13 39.178 0.000 . 1 . . . . 71 PHE CB . 27065 1 63 . 1 1 71 71 PHE N N 15 122.610 0.001 . 1 . . . . 71 PHE N . 27065 1 64 . 1 1 72 72 THR C C 13 171.780 0.031 . 1 . . . . 72 THR C . 27065 1 65 . 1 1 72 72 THR CA C 13 61.340 0.080 . 1 . . . . 72 THR CA . 27065 1 66 . 1 1 72 72 THR CB C 13 69.260 0.000 . 1 . . . . 72 THR CB . 27065 1 67 . 1 1 72 72 THR CG2 C 13 21.341 0.000 . 1 . . . . 72 THR CG2 . 27065 1 68 . 1 1 72 72 THR N N 15 122.591 0.043 . 1 . . . . 72 THR N . 27065 1 69 . 1 1 73 73 LEU C C 13 173.264 0.149 . 1 . . . . 73 LEU C . 27065 1 70 . 1 1 73 73 LEU CA C 13 52.322 0.059 . 1 . . . . 73 LEU CA . 27065 1 71 . 1 1 73 73 LEU CB C 13 44.038 0.131 . 1 . . . . 73 LEU CB . 27065 1 72 . 1 1 73 73 LEU CG C 13 26.832 0.082 . 1 . . . . 73 LEU CG . 27065 1 73 . 1 1 73 73 LEU CD1 C 13 24.033 0.182 . 1 . . . . 73 LEU CD1 . 27065 1 74 . 1 1 73 73 LEU N N 15 125.002 0.216 . 1 . . . . 73 LEU N . 27065 1 75 . 1 1 74 74 SER C C 13 174.795 0.083 . 1 . . . . 74 SER C . 27065 1 76 . 1 1 74 74 SER CA C 13 54.543 0.069 . 1 . . . . 74 SER CA . 27065 1 77 . 1 1 74 74 SER CB C 13 60.753 0.060 . 1 . . . . 74 SER CB . 27065 1 78 . 1 1 74 74 SER N N 15 115.577 0.161 . 1 . . . . 74 SER N . 27065 1 79 . 1 1 75 75 ILE C C 13 173.363 0.038 . 1 . . . . 75 ILE C . 27065 1 80 . 1 1 75 75 ILE CA C 13 61.679 0.138 . 1 . . . . 75 ILE CA . 27065 1 81 . 1 1 75 75 ILE CB C 13 41.866 0.100 . 1 . . . . 75 ILE CB . 27065 1 82 . 1 1 75 75 ILE CG1 C 13 27.175 0.150 . 1 . . . . 75 ILE CG1 . 27065 1 83 . 1 1 75 75 ILE CG2 C 13 16.723 0.095 . 1 . . . . 75 ILE CG2 . 27065 1 84 . 1 1 75 75 ILE CD1 C 13 13.467 0.054 . 1 . . . . 75 ILE CD1 . 27065 1 85 . 1 1 75 75 ILE N N 15 127.399 0.137 . 1 . . . . 75 ILE N . 27065 1 86 . 1 1 76 76 ASN C C 13 171.422 0.123 . 1 . . . . 76 ASN C . 27065 1 87 . 1 1 76 76 ASN CA C 13 52.037 0.043 . 1 . . . . 76 ASN CA . 27065 1 88 . 1 1 76 76 ASN CB C 13 39.315 0.098 . 1 . . . . 76 ASN CB . 27065 1 89 . 1 1 76 76 ASN N N 15 132.745 0.219 . 1 . . . . 76 ASN N . 27065 1 90 . 1 1 77 77 SER C C 13 172.713 0.075 . 1 . . . . 77 SER C . 27065 1 91 . 1 1 77 77 SER CA C 13 54.030 0.087 . 1 . . . . 77 SER CA . 27065 1 92 . 1 1 77 77 SER CB C 13 65.292 0.096 . 1 . . . . 77 SER CB . 27065 1 93 . 1 1 77 77 SER N N 15 115.037 0.073 . 1 . . . . 77 SER N . 27065 1 94 . 1 1 78 78 VAL C C 13 173.408 0.075 . 1 . . . . 78 VAL C . 27065 1 95 . 1 1 78 78 VAL CA C 13 66.244 0.105 . 1 . . . . 78 VAL CA . 27065 1 96 . 1 1 78 78 VAL CB C 13 27.474 0.097 . 1 . . . . 78 VAL CB . 27065 1 97 . 1 1 78 78 VAL CG1 C 13 22.421 0.065 . 2 . . . . 78 VAL CG1 . 27065 1 98 . 1 1 78 78 VAL CG2 C 13 20.657 0.072 . 2 . . . . 78 VAL CG2 . 27065 1 99 . 1 1 78 78 VAL N N 15 119.544 0.247 . 1 . . . . 78 VAL N . 27065 1 100 . 1 1 79 79 GLU C C 13 172.202 0.051 . 1 . . . . 79 GLU C . 27065 1 101 . 1 1 79 79 GLU CA C 13 52.499 0.108 . 1 . . . . 79 GLU CA . 27065 1 102 . 1 1 79 79 GLU CB C 13 31.692 0.146 . 1 . . . . 79 GLU CB . 27065 1 103 . 1 1 79 79 GLU CG C 13 34.871 0.032 . 1 . . . . 79 GLU CG . 27065 1 104 . 1 1 79 79 GLU CD C 13 179.915 0.095 . 1 . . . . 79 GLU CD . 27065 1 105 . 1 1 79 79 GLU N N 15 118.950 0.117 . 1 . . . . 79 GLU N . 27065 1 106 . 1 1 80 80 THR C C 13 172.111 0.131 . 1 . . . . 80 THR C . 27065 1 107 . 1 1 80 80 THR CA C 13 60.112 0.198 . 1 . . . . 80 THR CA . 27065 1 108 . 1 1 80 80 THR CB C 13 72.004 0.033 . 1 . . . . 80 THR CB . 27065 1 109 . 1 1 80 80 THR CG2 C 13 19.662 0.158 . 1 . . . . 80 THR CG2 . 27065 1 110 . 1 1 80 80 THR N N 15 122.477 0.173 . 1 . . . . 80 THR N . 27065 1 111 . 1 1 81 81 GLU N N 15 121.908 0.000 . 1 . . . . 81 GLU N . 27065 1 112 . 1 1 82 82 ASP C C 13 170.568 0.009 . 1 . . . . 82 ASP C . 27065 1 113 . 1 1 82 82 ASP CA C 13 51.313 0.000 . 1 . . . . 82 ASP CA . 27065 1 114 . 1 1 83 83 PHE C C 13 170.459 0.113 . 1 . . . . 83 PHE C . 27065 1 115 . 1 1 83 83 PHE CA C 13 51.761 0.059 . 1 . . . . 83 PHE CA . 27065 1 116 . 1 1 83 83 PHE CB C 13 38.405 0.061 . 1 . . . . 83 PHE CB . 27065 1 117 . 1 1 83 83 PHE N N 15 111.913 0.208 . 1 . . . . 83 PHE N . 27065 1 118 . 1 1 84 84 GLY C C 13 170.232 0.128 . 1 . . . . 84 GLY C . 27065 1 119 . 1 1 84 84 GLY CA C 13 41.603 0.073 . 1 . . . . 84 GLY CA . 27065 1 120 . 1 1 84 84 GLY N N 15 102.055 0.079 . 1 . . . . 84 GLY N . 27065 1 121 . 1 1 85 85 MET C C 13 173.708 0.114 . 1 . . . . 85 MET C . 27065 1 122 . 1 1 85 85 MET CA C 13 51.756 0.159 . 1 . . . . 85 MET CA . 27065 1 123 . 1 1 85 85 MET CB C 13 34.593 0.056 . 1 . . . . 85 MET CB . 27065 1 124 . 1 1 85 85 MET N N 15 116.523 0.174 . 1 . . . . 85 MET N . 27065 1 125 . 1 1 86 86 TYR C C 13 174.172 0.057 . 1 . . . . 86 TYR C . 27065 1 126 . 1 1 86 86 TYR CA C 13 52.593 0.062 . 1 . . . . 86 TYR CA . 27065 1 127 . 1 1 86 86 TYR CB C 13 32.303 0.036 . 1 . . . . 86 TYR CB . 27065 1 128 . 1 1 86 86 TYR N N 15 115.836 0.090 . 1 . . . . 86 TYR N . 27065 1 129 . 1 1 87 87 PHE C C 13 171.592 0.039 . 1 . . . . 87 PHE C . 27065 1 130 . 1 1 87 87 PHE CA C 13 54.856 0.164 . 1 . . . . 87 PHE CA . 27065 1 131 . 1 1 87 87 PHE CB C 13 39.177 0.050 . 1 . . . . 87 PHE CB . 27065 1 132 . 1 1 87 87 PHE N N 15 121.987 0.071 . 1 . . . . 87 PHE N . 27065 1 133 . 1 1 98 98 PHE C C 13 175.848 0.025 . 1 . . . . 98 PHE C . 27065 1 134 . 1 1 98 98 PHE CA C 13 54.818 0.034 . 1 . . . . 98 PHE CA . 27065 1 135 . 1 1 98 98 PHE CB C 13 41.488 0.000 . 1 . . . . 98 PHE CB . 27065 1 136 . 1 1 98 98 PHE N N 15 113.385 0.023 . 1 . . . . 98 PHE N . 27065 1 137 . 1 1 99 99 GLY C C 13 170.578 0.048 . 1 . . . . 99 GLY C . 27065 1 138 . 1 1 99 99 GLY CA C 13 42.655 0.033 . 1 . . . . 99 GLY CA . 27065 1 139 . 1 1 99 99 GLY N N 15 107.434 0.063 . 1 . . . . 99 GLY N . 27065 1 140 . 1 1 100 100 ALA C C 13 177.202 0.078 . 1 . . . . 100 ALA C . 27065 1 141 . 1 1 100 100 ALA CA C 13 51.591 0.038 . 1 . . . . 100 ALA CA . 27065 1 142 . 1 1 100 100 ALA CB C 13 17.163 0.037 . 1 . . . . 100 ALA CB . 27065 1 143 . 1 1 100 100 ALA N N 15 120.706 0.066 . 1 . . . . 100 ALA N . 27065 1 144 . 1 1 101 101 GLY CA C 13 44.867 0.000 . 1 . . . . 101 GLY CA . 27065 1 145 . 1 1 101 101 GLY N N 15 105.670 0.083 . 1 . . . . 101 GLY N . 27065 1 stop_ save_