################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 19121 _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' 1 $sample_1 isotropic 19121 1 2 '3D HNCA' 1 $sample_1 isotropic 19121 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 19121 1 4 '3D HNCACB' 1 $sample_1 isotropic 19121 1 5 '3D HN(CO)CACB' 1 $sample_1 isotropic 19121 1 6 '3D HNCO' 1 $sample_1 isotropic 19121 1 7 '3D HCACO' 1 $sample_1 isotropic 19121 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 8.231 0.000 . 1 . . . . 2 GLN H . 19121 1 2 . 1 1 3 3 GLN N N 15 122.330 0.000 . 1 . . . . 2 GLN N . 19121 1 3 . 1 1 4 4 ARG H H 1 9.675 0.000 . 1 . . . . 3 ARG H . 19121 1 4 . 1 1 4 4 ARG N N 15 123.485 0.000 . 1 . . . . 3 ARG N . 19121 1 5 . 1 1 5 5 THR H H 1 8.485 0.000 . 1 . . . . 4 THR H . 19121 1 6 . 1 1 5 5 THR N N 15 120.744 0.000 . 1 . . . . 4 THR N . 19121 1 7 . 1 1 7 7 LYS H H 1 9.362 0.000 . 1 . . . . 6 LYS H . 19121 1 8 . 1 1 7 7 LYS N N 15 124.152 0.000 . 1 . . . . 6 LYS N . 19121 1 9 . 1 1 8 8 ILE H H 1 8.405 0.000 . 1 . . . . 7 ILE H . 19121 1 10 . 1 1 8 8 ILE N N 15 122.387 0.000 . 1 . . . . 7 ILE N . 19121 1 11 . 1 1 9 9 GLN H H 1 9.079 0.000 . 1 . . . . 8 GLN H . 19121 1 12 . 1 1 9 9 GLN N N 15 124.262 0.000 . 1 . . . . 8 GLN N . 19121 1 13 . 1 1 10 10 VAL H H 1 9.427 0.000 . 1 . . . . 9 VAL H . 19121 1 14 . 1 1 10 10 VAL N N 15 124.145 0.000 . 1 . . . . 9 VAL N . 19121 1 15 . 1 1 11 11 TYR H H 1 8.735 0.000 . 1 . . . . 10 TYR H . 19121 1 16 . 1 1 11 11 TYR N N 15 123.178 0.000 . 1 . . . . 10 TYR N . 19121 1 17 . 1 1 12 12 SER H H 1 9.101 0.000 . 1 . . . . 11 SER H . 19121 1 18 . 1 1 12 12 SER N N 15 113.695 0.000 . 1 . . . . 11 SER N . 19121 1 19 . 1 1 13 13 ARG H H 1 8.949 0.000 . 1 . . . . 12 ARG H . 19121 1 20 . 1 1 13 13 ARG N N 15 122.885 0.000 . 1 . . . . 12 ARG N . 19121 1 21 . 1 1 14 14 HIS H H 1 8.356 0.000 . 1 . . . . 13 HIS H . 19121 1 22 . 1 1 14 14 HIS N N 15 114.126 0.000 . 1 . . . . 13 HIS N . 19121 1 23 . 1 1 18 18 ASN H H 1 8.902 0.000 . 1 . . . . 17 ASN H . 19121 1 24 . 1 1 18 18 ASN N N 15 123.530 0.000 . 1 . . . . 17 ASN N . 19121 1 25 . 1 1 19 19 GLY H H 1 8.979 0.000 . 1 . . . . 18 GLY H . 19121 1 26 . 1 1 19 19 GLY N N 15 109.115 0.000 . 1 . . . . 18 GLY N . 19121 1 27 . 1 1 20 20 LYS H H 1 7.982 0.000 . 1 . . . . 19 LYS H . 19121 1 28 . 1 1 20 20 LYS N N 15 121.600 0.000 . 1 . . . . 19 LYS N . 19121 1 29 . 1 1 21 21 SER H H 1 8.458 0.000 . 1 . . . . 20 SER H . 19121 1 30 . 1 1 21 21 SER N N 15 120.336 0.000 . 1 . . . . 20 SER N . 19121 1 31 . 1 1 23 23 PHE H H 1 10.544 0.000 . 1 . . . . 22 PHE H . 19121 1 32 . 1 1 23 23 PHE N N 15 120.812 0.000 . 1 . . . . 22 PHE N . 19121 1 33 . 1 1 25 25 ASN H H 1 8.520 0.000 . 1 . . . . 24 ASN H . 19121 1 34 . 1 1 25 25 ASN N N 15 122.503 0.000 . 1 . . . . 24 ASN N . 19121 1 35 . 1 1 26 26 CYS H H 1 9.739 0.000 . 1 . . . . 25 CYS H . 19121 1 36 . 1 1 26 26 CYS N N 15 120.689 0.000 . 1 . . . . 25 CYS N . 19121 1 37 . 1 1 27 27 TYR H H 1 9.806 0.000 . 1 . . . . 26 TYR H . 19121 1 38 . 1 1 27 27 TYR N N 15 129.656 0.000 . 1 . . . . 26 TYR N . 19121 1 39 . 1 1 29 29 SER H H 1 8.991 0.000 . 1 . . . . 28 SER H . 19121 1 40 . 1 1 29 29 SER N N 15 117.629 0.000 . 1 . . . . 28 SER N . 19121 1 41 . 1 1 30 30 GLY H H 1 8.487 0.000 . 1 . . . . 29 GLY H . 19121 1 42 . 1 1 30 30 GLY N N 15 108.143 0.000 . 1 . . . . 29 GLY N . 19121 1 43 . 1 1 31 31 PHE H H 1 7.410 0.000 . 1 . . . . 30 PHE H . 19121 1 44 . 1 1 31 31 PHE N N 15 111.035 0.000 . 1 . . . . 30 PHE N . 19121 1 45 . 1 1 34 34 SER H H 1 8.972 0.000 . 1 . . . . 33 SER H . 19121 1 46 . 1 1 34 34 SER N N 15 112.466 0.000 . 1 . . . . 33 SER N . 19121 1 47 . 1 1 35 35 ASP H H 1 7.385 0.000 . 1 . . . . 34 ASP H . 19121 1 48 . 1 1 35 35 ASP N N 15 121.443 0.000 . 1 . . . . 34 ASP N . 19121 1 49 . 1 1 37 37 GLU H H 1 8.215 0.000 . 1 . . . . 36 GLU H . 19121 1 50 . 1 1 37 37 GLU N N 15 126.231 0.000 . 1 . . . . 36 GLU N . 19121 1 51 . 1 1 38 38 VAL H H 1 7.875 0.000 . 1 . . . . 37 VAL H . 19121 1 52 . 1 1 38 38 VAL N N 15 125.155 0.000 . 1 . . . . 37 VAL N . 19121 1 53 . 1 1 39 39 ASP H H 1 8.961 0.000 . 1 . . . . 38 ASP H . 19121 1 54 . 1 1 39 39 ASP N N 15 123.398 0.000 . 1 . . . . 38 ASP N . 19121 1 55 . 1 1 40 40 LEU H H 1 9.094 0.000 . 1 . . . . 39 LEU H . 19121 1 56 . 1 1 40 40 LEU N N 15 121.583 0.000 . 1 . . . . 39 LEU N . 19121 1 57 . 1 1 41 41 LEU H H 1 9.051 0.000 . 1 . . . . 40 LEU H . 19121 1 58 . 1 1 41 41 LEU N N 15 120.533 0.000 . 1 . . . . 40 LEU N . 19121 1 59 . 1 1 43 43 ASN H H 1 9.864 0.000 . 1 . . . . 42 ASN H . 19121 1 60 . 1 1 43 43 ASN N N 15 128.437 0.000 . 1 . . . . 42 ASN N . 19121 1 61 . 1 1 44 44 GLY H H 1 8.926 0.000 . 1 . . . . 43 GLY H . 19121 1 62 . 1 1 44 44 GLY N N 15 102.566 0.000 . 1 . . . . 43 GLY N . 19121 1 63 . 1 1 45 45 GLU H H 1 7.921 0.000 . 1 . . . . 44 GLU H . 19121 1 64 . 1 1 45 45 GLU N N 15 121.003 0.000 . 1 . . . . 44 GLU N . 19121 1 65 . 1 1 46 46 ARG H H 1 8.784 0.000 . 1 . . . . 45 ARG H . 19121 1 66 . 1 1 46 46 ARG N N 15 124.649 0.000 . 1 . . . . 45 ARG N . 19121 1 67 . 1 1 47 47 ILE H H 1 8.936 0.000 . 1 . . . . 46 ILE H . 19121 1 68 . 1 1 47 47 ILE N N 15 128.879 0.000 . 1 . . . . 46 ILE N . 19121 1 69 . 1 1 48 48 GLU H H 1 8.600 0.000 . 1 . . . . 47 GLU H . 19121 1 70 . 1 1 48 48 GLU N N 15 126.543 0.000 . 1 . . . . 47 GLU N . 19121 1 71 . 1 1 49 49 LYS H H 1 8.096 0.000 . 1 . . . . 48 LYS H . 19121 1 72 . 1 1 49 49 LYS N N 15 119.656 0.000 . 1 . . . . 48 LYS N . 19121 1 73 . 1 1 50 50 VAL H H 1 7.936 0.000 . 1 . . . . 49 VAL H . 19121 1 74 . 1 1 50 50 VAL N N 15 124.019 0.000 . 1 . . . . 49 VAL N . 19121 1 75 . 1 1 51 51 GLU H H 1 8.474 0.000 . 1 . . . . 50 GLU H . 19121 1 76 . 1 1 51 51 GLU N N 15 126.828 0.000 . 1 . . . . 50 GLU N . 19121 1 77 . 1 1 54 54 ASP H H 1 8.617 0.000 . 1 . . . . 53 ASP H . 19121 1 78 . 1 1 54 54 ASP N N 15 118.855 0.000 . 1 . . . . 53 ASP N . 19121 1 79 . 1 1 55 55 LEU H H 1 8.686 0.000 . 1 . . . . 54 LEU H . 19121 1 80 . 1 1 55 55 LEU N N 15 126.077 0.000 . 1 . . . . 54 LEU N . 19121 1 81 . 1 1 56 56 SER H H 1 6.930 0.000 . 1 . . . . 55 SER H . 19121 1 82 . 1 1 56 56 SER N N 15 117.858 0.000 . 1 . . . . 55 SER N . 19121 1 83 . 1 1 57 57 PHE H H 1 6.907 0.000 . 1 . . . . 56 PHE H . 19121 1 84 . 1 1 57 57 PHE N N 15 112.314 0.000 . 1 . . . . 56 PHE N . 19121 1 85 . 1 1 58 58 SER H H 1 8.936 0.000 . 1 . . . . 57 SER H . 19121 1 86 . 1 1 58 58 SER N N 15 114.877 0.000 . 1 . . . . 57 SER N . 19121 1 87 . 1 1 60 60 ASP H H 1 7.546 0.000 . 1 . . . . 59 ASP H . 19121 1 88 . 1 1 60 60 ASP N N 15 116.990 0.000 . 1 . . . . 59 ASP N . 19121 1 89 . 1 1 61 61 TRP HE1 H 1 10.595 0.000 . 1 . . . . 60 TRP HE1 . 19121 1 90 . 1 1 61 61 TRP NE1 N 15 129.745 0.000 . 1 . . . . 60 TRP NE1 . 19121 1 91 . 1 1 63 63 PHE H H 1 8.420 0.000 . 1 . . . . 62 PHE H . 19121 1 92 . 1 1 63 63 PHE N N 15 121.556 0.000 . 1 . . . . 62 PHE N . 19121 1 93 . 1 1 64 64 TYR H H 1 7.691 0.000 . 1 . . . . 63 TYR H . 19121 1 94 . 1 1 64 64 TYR N N 15 110.054 0.000 . 1 . . . . 63 TYR N . 19121 1 95 . 1 1 65 65 LEU H H 1 9.472 0.000 . 1 . . . . 64 LEU H . 19121 1 96 . 1 1 65 65 LEU N N 15 120.801 0.000 . 1 . . . . 64 LEU N . 19121 1 97 . 1 1 66 66 LEU H H 1 8.677 0.000 . 1 . . . . 65 LEU H . 19121 1 98 . 1 1 66 66 LEU N N 15 121.984 0.000 . 1 . . . . 65 LEU N . 19121 1 99 . 1 1 67 67 TYR H H 1 9.340 0.000 . 1 . . . . 66 TYR H . 19121 1 100 . 1 1 67 67 TYR N N 15 127.921 0.000 . 1 . . . . 66 TYR N . 19121 1 101 . 1 1 68 68 TYR H H 1 9.015 0.000 . 1 . . . . 67 TYR H . 19121 1 102 . 1 1 68 68 TYR N N 15 116.365 0.000 . 1 . . . . 67 TYR N . 19121 1 103 . 1 1 69 69 THR H H 1 8.469 0.000 . 1 . . . . 68 THR H . 19121 1 104 . 1 1 69 69 THR N N 15 112.522 0.000 . 1 . . . . 68 THR N . 19121 1 105 . 1 1 70 70 GLU H H 1 8.531 0.000 . 1 . . . . 69 GLU H . 19121 1 106 . 1 1 70 70 GLU N N 15 129.249 0.000 . 1 . . . . 69 GLU N . 19121 1 107 . 1 1 71 71 PHE H H 1 8.733 0.000 . 1 . . . . 70 PHE H . 19121 1 108 . 1 1 71 71 PHE N N 15 125.161 0.000 . 1 . . . . 70 PHE N . 19121 1 109 . 1 1 72 72 THR H H 1 8.258 0.000 . 1 . . . . 71 THR H . 19121 1 110 . 1 1 72 72 THR N N 15 117.414 0.000 . 1 . . . . 71 THR N . 19121 1 111 . 1 1 74 74 THR H H 1 8.116 0.000 . 1 . . . . 73 THR H . 19121 1 112 . 1 1 74 74 THR N N 15 110.312 0.000 . 1 . . . . 73 THR N . 19121 1 113 . 1 1 76 76 LYS H H 1 7.887 0.000 . 1 . . . . 75 LYS H . 19121 1 114 . 1 1 76 76 LYS N N 15 113.868 0.000 . 1 . . . . 75 LYS N . 19121 1 115 . 1 1 77 77 ASP H H 1 7.238 0.000 . 1 . . . . 76 ASP H . 19121 1 116 . 1 1 77 77 ASP N N 15 118.155 0.000 . 1 . . . . 76 ASP N . 19121 1 117 . 1 1 79 79 TYR H H 1 9.522 0.000 . 1 . . . . 78 TYR H . 19121 1 118 . 1 1 79 79 TYR N N 15 124.034 0.000 . 1 . . . . 78 TYR N . 19121 1 119 . 1 1 80 80 ALA H H 1 8.921 0.000 . 1 . . . . 79 ALA H . 19121 1 120 . 1 1 80 80 ALA N N 15 121.361 0.000 . 1 . . . . 79 ALA N . 19121 1 121 . 1 1 81 81 CYS H H 1 9.189 0.000 . 1 . . . . 80 CYS H . 19121 1 122 . 1 1 81 81 CYS N N 15 120.007 0.000 . 1 . . . . 80 CYS N . 19121 1 123 . 1 1 82 82 ARG H H 1 9.476 0.000 . 1 . . . . 81 ARG H . 19121 1 124 . 1 1 82 82 ARG N N 15 128.772 0.000 . 1 . . . . 81 ARG N . 19121 1 125 . 1 1 83 83 VAL H H 1 9.184 0.000 . 1 . . . . 82 VAL H . 19121 1 126 . 1 1 83 83 VAL N N 15 128.184 0.000 . 1 . . . . 82 VAL N . 19121 1 127 . 1 1 84 84 ASN H H 1 9.160 0.000 . 1 . . . . 83 ASN H . 19121 1 128 . 1 1 84 84 ASN N N 15 123.660 0.000 . 1 . . . . 83 ASN N . 19121 1 129 . 1 1 85 85 HIS H H 1 7.824 0.000 . 1 . . . . 84 HIS H . 19121 1 130 . 1 1 85 85 HIS N N 15 122.905 0.000 . 1 . . . . 84 HIS N . 19121 1 131 . 1 1 86 86 VAL H H 1 8.125 0.000 . 1 . . . . 85 VAL H . 19121 1 132 . 1 1 86 86 VAL N N 15 125.303 0.000 . 1 . . . . 85 VAL N . 19121 1 133 . 1 1 87 87 THR H H 1 7.538 0.000 . 1 . . . . 86 THR H . 19121 1 134 . 1 1 87 87 THR N N 15 110.527 0.000 . 1 . . . . 86 THR N . 19121 1 135 . 1 1 88 88 LEU H H 1 8.127 0.000 . 1 . . . . 87 LEU H . 19121 1 136 . 1 1 88 88 LEU N N 15 123.348 0.000 . 1 . . . . 87 LEU N . 19121 1 137 . 1 1 90 90 GLN H H 1 7.620 0.000 . 1 . . . . 89 GLN H . 19121 1 138 . 1 1 90 90 GLN N N 15 117.480 0.000 . 1 . . . . 89 GLN N . 19121 1 139 . 1 1 92 92 LYS H H 1 8.872 0.000 . 1 . . . . 91 LYS H . 19121 1 140 . 1 1 92 92 LYS N N 15 125.300 0.000 . 1 . . . . 91 LYS N . 19121 1 141 . 1 1 93 93 ILE H H 1 8.600 0.000 . 1 . . . . 92 ILE H . 19121 1 142 . 1 1 93 93 ILE N N 15 125.343 0.000 . 1 . . . . 92 ILE N . 19121 1 143 . 1 1 94 94 VAL H H 1 9.128 0.000 . 1 . . . . 93 VAL H . 19121 1 144 . 1 1 94 94 VAL N N 15 129.796 0.000 . 1 . . . . 93 VAL N . 19121 1 145 . 1 1 95 95 LYS H H 1 8.934 0.000 . 1 . . . . 94 LYS H . 19121 1 146 . 1 1 95 95 LYS N N 15 128.117 0.000 . 1 . . . . 94 LYS N . 19121 1 147 . 1 1 96 96 TRP H H 1 9.110 0.000 . 1 . . . . 95 TRP H . 19121 1 148 . 1 1 96 96 TRP HE1 H 1 10.709 0.000 . 1 . . . . 95 TRP HE1 . 19121 1 149 . 1 1 96 96 TRP N N 15 123.007 0.000 . 1 . . . . 95 TRP N . 19121 1 150 . 1 1 96 96 TRP NE1 N 15 129.704 0.000 . 1 . . . . 95 TRP NE1 . 19121 1 151 . 1 1 97 97 ASP H H 1 8.546 0.000 . 1 . . . . 96 ASP H . 19121 1 152 . 1 1 97 97 ASP N N 15 132.387 0.000 . 1 . . . . 96 ASP N . 19121 1 153 . 1 1 98 98 ARG H H 1 7.767 0.000 . 1 . . . . 97 ARG H . 19121 1 154 . 1 1 98 98 ARG N N 15 122.956 0.000 . 1 . . . . 97 ARG N . 19121 1 155 . 1 1 99 99 ASP H H 1 8.626 0.000 . 1 . . . . 98 ASP H . 19121 1 156 . 1 1 99 99 ASP N N 15 120.393 0.000 . 1 . . . . 98 ASP N . 19121 1 157 . 1 1 100 100 MET H H 1 7.893 0.000 . 1 . . . . 99 MET H . 19121 1 158 . 1 1 100 100 MET N N 15 122.173 0.000 . 1 . . . . 99 MET N . 19121 1 stop_ save_