################################### # 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 25591 _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_13C/13C_PDSD . . . 25591 1 2 2D_13C/15N_HETCOR . . . 25591 1 3 2D_13C/13C_TOBSY . . . 25591 1 6 3D_15N/13CA/13C . . . 25591 1 7 3D_15N/13C'/13C . . . 25591 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 PRO CB C 13 30.902 . . . . . . A 3 PRO CB . 25591 1 2 . 1 1 3 3 PRO CG C 13 26.399 . . . . . . A 3 PRO CG . 25591 1 3 . 1 1 3 3 PRO CD C 13 49.527 . . . . . . A 3 PRO CD . 25591 1 4 . 1 1 8 8 ILE C C 13 175.900 . . . . . . A 8 ILE C . 25591 1 5 . 1 1 8 8 ILE CA C 13 65.300 . . . . . . A 8 ILE CA . 25591 1 6 . 1 1 8 8 ILE N N 15 119.520 . . . . . . A 8 ILE N . 25591 1 7 . 1 1 9 9 VAL C C 13 176.692 . . . . . . A 9 VAL C . 25591 1 8 . 1 1 9 9 VAL CA C 13 66.804 . . . . . . A 9 VAL CA . 25591 1 9 . 1 1 9 9 VAL N N 15 119.926 . . . . . . A 9 VAL N . 25591 1 10 . 1 1 10 10 ALA C C 13 175.619 . . . . . . A 10 ALA C . 25591 1 11 . 1 1 10 10 ALA CA C 13 55.394 . . . . . . A 10 ALA CA . 25591 1 12 . 1 1 10 10 ALA N N 15 116.535 . . . . . . A 10 ALA N . 25591 1 13 . 1 1 11 11 LEU C C 13 176.154 . . . . . . A 11 LEU C . 25591 1 14 . 1 1 11 11 LEU CA C 13 58.530 . . . . . . A 11 LEU CA . 25591 1 15 . 1 1 11 11 LEU N N 15 119.255 . . . . . . A 11 LEU N . 25591 1 16 . 1 1 12 12 VAL C C 13 175.682 . . . . . . A 12 VAL C . 25591 1 17 . 1 1 12 12 VAL CA C 13 66.768 . . . . . . A 12 VAL CA . 25591 1 18 . 1 1 12 12 VAL N N 15 119.700 . . . . . . A 12 VAL N . 25591 1 19 . 1 1 13 13 VAL C C 13 175.573 . . . . . . A 13 VAL C . 25591 1 20 . 1 1 13 13 VAL CA C 13 66.658 . . . . . . A 13 VAL CA . 25591 1 21 . 1 1 13 13 VAL N N 15 120.637 . . . . . . A 13 VAL N . 25591 1 22 . 1 1 14 14 ALA C C 13 176.031 . . . . . . A 14 ALA C . 25591 1 23 . 1 1 14 14 ALA CA C 13 54.521 . . . . . . A 14 ALA CA . 25591 1 24 . 1 1 14 14 ALA N N 15 121.480 . . . . . . A 14 ALA N . 25591 1 25 . 1 1 15 15 ILE C C 13 177.003 . . . . . . A 15 ILE C . 25591 1 26 . 1 1 15 15 ILE CA C 13 64.645 . . . . . . A 15 ILE CA . 25591 1 27 . 1 1 15 15 ILE N N 15 115.912 . . . . . . A 15 ILE N . 25591 1 28 . 1 1 16 16 ILE C C 13 176.090 . . . . . . A 16 ILE C . 25591 1 29 . 1 1 16 16 ILE CA C 13 65.285 . . . . . . A 16 ILE CA . 25591 1 30 . 1 1 16 16 ILE N N 15 122.123 . . . . . . A 16 ILE N . 25591 1 31 . 1 1 17 17 ILE C C 13 176.144 . . . . . . A 17 ILE C . 25591 1 32 . 1 1 17 17 ILE CA C 13 65.051 . . . . . . A 17 ILE CA . 25591 1 33 . 1 1 17 17 ILE N N 15 121.840 . . . . . . A 17 ILE N . 25591 1 34 . 1 1 18 18 ALA C C 13 177.067 . . . . . . A 18 ALA C . 25591 1 35 . 1 1 18 18 ALA CA C 13 54.311 . . . . . . A 18 ALA CA . 25591 1 36 . 1 1 18 18 ALA N N 15 121.435 . . . . . . A 18 ALA N . 25591 1 37 . 1 1 19 19 ILE C C 13 177.118 . . . . . . A 19 ILE C . 25591 1 38 . 1 1 19 19 ILE CA C 13 64.605 . . . . . . A 19 ILE CA . 25591 1 39 . 1 1 19 19 ILE N N 15 121.083 . . . . . . A 19 ILE N . 25591 1 40 . 1 1 20 20 VAL C C 13 175.871 . . . . . . A 20 VAL C . 25591 1 41 . 1 1 20 20 VAL CA C 13 66.736 . . . . . . A 20 VAL CA . 25591 1 42 . 1 1 20 20 VAL N N 15 122.700 . . . . . . A 20 VAL N . 25591 1 43 . 1 1 21 21 VAL C C 13 175.668 . . . . . . A 21 VAL C . 25591 1 44 . 1 1 21 21 VAL CA C 13 66.559 . . . . . . A 21 VAL CA . 25591 1 45 . 1 1 21 21 VAL N N 15 120.200 . . . . . . A 21 VAL N . 25591 1 46 . 1 1 22 22 TRP C C 13 177.266 . . . . . . A 22 TRP C . 25591 1 47 . 1 1 22 22 TRP CA C 13 56.538 . . . . . . A 22 TRP CA . 25591 1 48 . 1 1 22 22 TRP N N 15 121.450 . . . . . . A 22 TRP N . 25591 1 49 . 1 1 23 23 SER C C 13 177.2 . . . . . . A 23 SER C . 25591 1 50 . 1 1 23 23 SER CA C 13 58.188 . . . . . . A 23 SER CA . 25591 1 51 . 1 1 23 23 SER CB C 13 61.7 . . . . . . A 23 SER CB . 25591 1 52 . 1 1 23 23 SER N N 15 118.800 . . . . . . A 23 SER N . 25591 1 53 . 1 1 24 24 ILE C C 13 176.090 . . . . . . A 24 ILE C . 25591 1 54 . 1 1 24 24 ILE CA C 13 64.400 . . . . . . A 24 ILE CA . 25591 1 55 . 1 1 24 24 ILE N N 15 121.100 . . . . . . A 24 ILE N . 25591 1 56 . 1 1 25 25 VAL C C 13 176.590 . . . . . . A 25 VAL C . 25591 1 57 . 1 1 25 25 VAL CA C 13 66.956 . . . . . . A 25 VAL CA . 25591 1 58 . 1 1 25 25 VAL N N 15 121.100 . . . . . . A 25 VAL N . 25591 1 59 . 1 1 26 26 ILE C C 13 176.027 . . . . . . A 26 ILE C . 25591 1 60 . 1 1 26 26 ILE CA C 13 64.538 . . . . . . A 26 ILE CA . 25591 1 61 . 1 1 26 26 ILE N N 15 120.787 . . . . . . A 26 ILE N . 25591 1 62 . 1 1 27 27 ILE C C 13 175.745 . . . . . . A 27 ILE C . 25591 1 63 . 1 1 27 27 ILE CA C 13 66.557 . . . . . . A 27 ILE CA . 25591 1 64 . 1 1 27 27 ILE N N 15 122.037 . . . . . . A 27 ILE N . 25591 1 65 . 1 1 29 29 TYR CA C 13 58.112 . . . . . . A 29 TYR CA . 25591 1 66 . 1 1 29 29 TYR CB C 13 38.239 . . . . . . A 29 TYR CB . 25591 1 67 . 1 1 35 35 GLN C C 13 174.683 . . . . . . A 35 GLN C . 25591 1 68 . 1 1 35 35 GLN CA C 13 60.808 . . . . . . A 35 GLN CA . 25591 1 69 . 1 1 35 35 GLN N N 15 120.836 . . . . . . A 35 GLN N . 25591 1 70 . 1 1 36 36 ARG C C 13 177.826 . . . . . . A 36 ARG C . 25591 1 71 . 1 1 36 36 ARG CA C 13 60.340 . . . . . . A 36 ARG CA . 25591 1 72 . 1 1 36 36 ARG N N 15 116.758 . . . . . . A 36 ARG N . 25591 1 73 . 1 1 37 37 LYS C C 13 174.027 . . . . . . A 37 LYS C . 25591 1 74 . 1 1 37 37 LYS CA C 13 60.808 . . . . . . A 37 LYS CA . 25591 1 75 . 1 1 37 37 LYS N N 15 120.935 . . . . . . A 37 LYS N . 25591 1 76 . 1 1 38 38 ILE C C 13 176.314 . . . . . . A 38 ILE C . 25591 1 77 . 1 1 38 38 ILE CA C 13 63.387 . . . . . . A 38 ILE CA . 25591 1 78 . 1 1 38 38 ILE N N 15 118.101 . . . . . . A 38 ILE N . 25591 1 79 . 1 1 39 39 ASP C C 13 176.811 . . . . . . A 39 ASP C . 25591 1 80 . 1 1 39 39 ASP CA C 13 56.438 . . . . . . A 39 ASP CA . 25591 1 81 . 1 1 39 39 ASP N N 15 119.195 . . . . . . A 39 ASP N . 25591 1 82 . 1 1 40 40 ARG C C 13 177.050 . . . . . . A 40 ARG C . 25591 1 83 . 1 1 40 40 ARG CA C 13 54.797 . . . . . . A 40 ARG CA . 25591 1 84 . 1 1 40 40 ARG N N 15 121.631 . . . . . . A 40 ARG N . 25591 1 85 . 1 1 41 41 LEU C C 13 177.620 . . . . . . A 41 LEU C . 25591 1 86 . 1 1 41 41 LEU CA C 13 58.250 . . . . . . A 41 LEU CA . 25591 1 87 . 1 1 41 41 LEU N N 15 118.817 . . . . . . A 41 LEU N . 25591 1 88 . 1 1 42 42 ILE C C 13 176.632 . . . . . . A 42 ILE C . 25591 1 89 . 1 1 42 42 ILE CA C 13 63.420 . . . . . . A 42 ILE CA . 25591 1 90 . 1 1 42 42 ILE N N 15 118.200 . . . . . . A 42 ILE N . 25591 1 91 . 1 1 43 43 ASP C C 13 176.545 . . . . . . A 43 ASP C . 25591 1 92 . 1 1 43 43 ASP CA C 13 56.964 . . . . . . A 43 ASP CA . 25591 1 93 . 1 1 43 43 ASP N N 15 119.593 . . . . . . A 43 ASP N . 25591 1 94 . 1 1 44 44 ARG C C 13 176.968 . . . . . . A 44 ARG C . 25591 1 95 . 1 1 44 44 ARG CA C 13 57.078 . . . . . . A 44 ARG CA . 25591 1 96 . 1 1 44 44 ARG N N 15 121.763 . . . . . . A 44 ARG N . 25591 1 97 . 1 1 45 45 LEU C C 13 175.880 . . . . . . A 45 LEU C . 25591 1 98 . 1 1 45 45 LEU CA C 13 57.781 . . . . . . A 45 LEU CA . 25591 1 99 . 1 1 45 45 LEU N N 15 120.347 . . . . . . A 45 LEU N . 25591 1 100 . 1 1 46 46 ILE C C 13 175.966 . . . . . . A 46 ILE C . 25591 1 101 . 1 1 46 46 ILE CA C 13 65.047 . . . . . . A 46 ILE CA . 25591 1 102 . 1 1 46 46 ILE N N 15 119.068 . . . . . . A 46 ILE N . 25591 1 103 . 1 1 47 47 GLU C C 13 177.285 . . . . . . A 47 GLU C . 25591 1 104 . 1 1 47 47 GLU CA C 13 60.116 . . . . . . A 47 GLU CA . 25591 1 105 . 1 1 47 47 GLU N N 15 122.353 . . . . . . A 47 GLU N . 25591 1 106 . 1 1 48 48 ARG C C 13 176.833 . . . . . . A 48 ARG C . 25591 1 107 . 1 1 48 48 ARG CA C 13 56.980 . . . . . . A 48 ARG CA . 25591 1 108 . 1 1 48 48 ARG N N 15 122.479 . . . . . . A 48 ARG N . 25591 1 109 . 1 1 49 49 ALA C C 13 176.568 . . . . . . A 49 ALA C . 25591 1 110 . 1 1 49 49 ALA CA C 13 51.013 . . . . . . A 49 ALA CA . 25591 1 111 . 1 1 49 49 ALA N N 15 122.914 . . . . . . A 49 ALA N . 25591 1 112 . 1 1 54 54 ASN CA C 13 53.717 . . . . . . A 54 ASN CA . 25591 1 113 . 1 1 54 54 ASN CB C 13 40.329 . . . . . . A 54 ASN CB . 25591 1 114 . 1 1 59 59 GLU C C 13 177.278 . . . . . . A 59 GLU C . 25591 1 115 . 1 1 59 59 GLU CA C 13 58.989 . . . . . . A 59 GLU CA . 25591 1 116 . 1 1 59 59 GLU N N 15 117.568 . . . . . . A 59 GLU N . 25591 1 117 . 1 1 60 60 ILE C C 13 176.013 . . . . . . A 60 ILE C . 25591 1 118 . 1 1 60 60 ILE CA C 13 65.552 . . . . . . A 60 ILE CA . 25591 1 119 . 1 1 60 60 ILE N N 15 119.074 . . . . . . A 60 ILE N . 25591 1 120 . 1 1 61 61 SER C C 13 175.872 . . . . . . A 61 SER C . 25591 1 121 . 1 1 61 61 SER CA C 13 58.051 . . . . . . A 61 SER CA . 25591 1 122 . 1 1 61 61 SER N N 15 117.317 . . . . . . A 61 SER N . 25591 1 123 . 1 1 62 62 ALA C C 13 175.952 . . . . . . A 62 ALA C . 25591 1 124 . 1 1 62 62 ALA CA C 13 53.832 . . . . . . A 62 ALA CA . 25591 1 125 . 1 1 62 62 ALA N N 15 120.229 . . . . . . A 62 ALA N . 25591 1 126 . 1 1 63 63 LEU C C 13 176.977 . . . . . . A 63 LEU C . 25591 1 127 . 1 1 63 63 LEU CA C 13 56.645 . . . . . . A 63 LEU CA . 25591 1 128 . 1 1 63 63 LEU N N 15 115.860 . . . . . . A 63 LEU N . 25591 1 129 . 1 1 64 64 VAL C C 13 176.856 . . . . . . A 64 VAL C . 25591 1 130 . 1 1 64 64 VAL CA C 13 66.957 . . . . . . A 64 VAL CA . 25591 1 131 . 1 1 64 64 VAL N N 15 119.727 . . . . . . A 64 VAL N . 25591 1 132 . 1 1 65 65 GLU C C 13 176.495 . . . . . . A 65 GLU C . 25591 1 133 . 1 1 65 65 GLU CA C 13 58.284 . . . . . . A 65 GLU CA . 25591 1 134 . 1 1 65 65 GLU N N 15 118.472 . . . . . . A 65 GLU N . 25591 1 135 . 1 1 66 66 LEU C C 13 175.973 . . . . . . A 66 LEU C . 25591 1 136 . 1 1 66 66 LEU CA C 13 58.050 . . . . . . A 66 LEU CA . 25591 1 137 . 1 1 66 66 LEU N N 15 115.810 . . . . . . A 66 LEU N . 25591 1 138 . 1 1 67 67 GLY C C 13 173.834 . . . . . . A 67 GLY C . 25591 1 139 . 1 1 67 67 GLY CA C 13 46.512 . . . . . . A 67 GLY CA . 25591 1 140 . 1 1 67 67 GLY N N 15 103.047 . . . . . . A 67 GLY N . 25591 1 141 . 1 1 68 68 VAL C C 13 175.661 . . . . . . A 68 VAL C . 25591 1 142 . 1 1 68 68 VAL CA C 13 66.439 . . . . . . A 68 VAL CA . 25591 1 143 . 1 1 68 68 VAL N N 15 115.548 . . . . . . A 68 VAL N . 25591 1 144 . 1 1 69 69 GLU C C 13 176.010 . . . . . . A 69 GLU C . 25591 1 145 . 1 1 69 69 GLU CA C 13 59.421 . . . . . . A 69 GLU CA . 25591 1 146 . 1 1 69 69 GLU N N 15 120.236 . . . . . . A 69 GLU N . 25591 1 147 . 1 1 70 70 LEU C C 13 174.019 . . . . . . A 70 LEU C . 25591 1 148 . 1 1 70 70 LEU CA C 13 60.036 . . . . . . A 70 LEU CA . 25591 1 149 . 1 1 70 70 LEU N N 15 125.548 . . . . . . A 70 LEU N . 25591 1 150 . 1 1 76 76 TRP CA C 13 56.523 . . . . . . A 76 TRP CA . 25591 1 151 . 1 1 76 76 TRP CB C 13 31.759 . . . . . . A 76 TRP CB . 25591 1 152 . 1 1 76 76 TRP CE3 C 13 119.152 . . . . . . A 76 TRP CE3 . 25591 1 153 . 1 1 78 78 VAL CA C 13 62.478 . . . . . . A 78 VAL CA . 25591 1 154 . 1 1 78 78 VAL CB C 13 31.056 . . . . . . A 78 VAL CB . 25591 1 155 . 1 1 81 81 LEU CA C 13 55.522 . . . . . . A 81 LEU CA . 25591 1 156 . 1 1 81 81 LEU CB C 13 41.619 . . . . . . A 81 LEU CB . 25591 1 157 . 1 1 81 81 LEU CG C 13 26.022 . . . . . . A 81 LEU CG . 25591 1 158 . 1 1 81 81 LEU CD1 C 13 23.819 . . . . . . A 81 LEU CD1 . 25591 1 159 . 1 1 81 81 LEU CD2 C 13 22.684 . . . . . . A 81 LEU CD2 . 25591 1 stop_ save_