################################### # 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 15214 _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' . . . 15214 1 2 '3D HNCA' . . . 15214 1 3 '3D HNCACB' . . . 15214 1 4 '3D CBCA(CO)NH' . . . 15214 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 2 2 SER CA C 13 58.290 . . 1 . . . . 2 S CA . 15214 1 2 . 1 1 2 2 SER CB C 13 63.947 . . 1 . . . . 2 S CB . 15214 1 3 . 1 1 3 3 VAL H H 1 8.215 . . 1 . . . . 3 V HN . 15214 1 4 . 1 1 3 3 VAL CA C 13 62.075 . . 1 . . . . 3 V CA . 15214 1 5 . 1 1 3 3 VAL CB C 13 32.838 . . 1 . . . . 3 V CB . 15214 1 6 . 1 1 3 3 VAL N N 15 121.681 . . 1 . . . . 3 V N . 15214 1 7 . 1 1 4 4 THR H H 1 8.299 . . 1 . . . . 4 T HN . 15214 1 8 . 1 1 4 4 THR CA C 13 61.929 . . 1 . . . . 4 T CA . 15214 1 9 . 1 1 4 4 THR CB C 13 69.905 . . 1 . . . . 4 T CB . 15214 1 10 . 1 1 4 4 THR N N 15 119.460 . . 1 . . . . 4 T N . 15214 1 11 . 1 1 5 5 VAL H H 1 8.419 . . 1 . . . . 5 V HN . 15214 1 12 . 1 1 5 5 VAL CA C 13 59.621 . . 1 . . . . 5 V CA . 15214 1 13 . 1 1 5 5 VAL N N 15 125.086 . . 1 . . . . 5 V N . 15214 1 14 . 1 1 6 6 PRO CA C 13 63.294 . . 1 . . . . 6 P CA . 15214 1 15 . 1 1 6 6 PRO CB C 13 32.104 . . 1 . . . . 6 P CB . 15214 1 16 . 1 1 7 7 ASN H H 1 8.383 . . 1 . . . . 7 N HN . 15214 1 17 . 1 1 7 7 ASN CA C 13 53.253 . . 1 . . . . 7 N CA . 15214 1 18 . 1 1 7 7 ASN CB C 13 39.004 . . 1 . . . . 7 N CB . 15214 1 19 . 1 1 7 7 ASN N N 15 118.770 . . 1 . . . . 7 N N . 15214 1 20 . 1 1 8 8 ASP H H 1 8.244 . . 1 . . . . 8 D HN . 15214 1 21 . 1 1 8 8 ASP CA C 13 54.433 . . 1 . . . . 8 D CA . 15214 1 22 . 1 1 8 8 ASP CB C 13 41.066 . . 1 . . . . 8 D CB . 15214 1 23 . 1 1 8 8 ASP N N 15 120.477 . . 1 . . . . 8 D N . 15214 1 24 . 1 1 9 9 ASP H H 1 8.170 . . 1 . . . . 9 D HN . 15214 1 25 . 1 1 9 9 ASP CA C 13 54.510 . . 1 . . . . 9 D CA . 15214 1 26 . 1 1 9 9 ASP CB C 13 40.866 . . 1 . . . . 9 D CB . 15214 1 27 . 1 1 9 9 ASP N N 15 120.083 . . 1 . . . . 9 D N . 15214 1 28 . 1 1 10 10 TRP H H 1 8.088 . . 1 . . . . 10 W HN . 15214 1 29 . 1 1 10 10 TRP CA C 13 57.755 . . 1 . . . . 10 W CA . 15214 1 30 . 1 1 10 10 TRP CB C 13 29.073 . . 1 . . . . 10 W CB . 15214 1 31 . 1 1 10 10 TRP N N 15 121.933 . . 1 . . . . 10 W N . 15214 1 32 . 1 1 11 11 THR H H 1 7.927 . . 1 . . . . 11 T HN . 15214 1 33 . 1 1 11 11 THR CA C 13 62.627 . . 1 . . . . 11 T CA . 15214 1 34 . 1 1 11 11 THR CB C 13 69.782 . . 1 . . . . 11 T CB . 15214 1 35 . 1 1 11 11 THR N N 15 114.936 . . 1 . . . . 11 T N . 15214 1 36 . 1 1 12 12 LEU H H 1 7.948 . . 1 . . . . 12 L HN . 15214 1 37 . 1 1 12 12 LEU CA C 13 55.636 . . 1 . . . . 12 L CA . 15214 1 38 . 1 1 12 12 LEU CB C 13 42.058 . . 1 . . . . 12 L CB . 15214 1 39 . 1 1 12 12 LEU N N 15 122.996 . . 1 . . . . 12 L N . 15214 1 40 . 1 1 13 13 SER H H 1 8.141 . . 1 . . . . 13 S HN . 15214 1 41 . 1 1 13 13 SER CA C 13 58.948 . . 1 . . . . 13 S CA . 15214 1 42 . 1 1 13 13 SER CB C 13 63.728 . . 1 . . . . 13 S CB . 15214 1 43 . 1 1 13 13 SER N N 15 115.942 . . 1 . . . . 13 S N . 15214 1 44 . 1 1 14 14 SER H H 1 8.196 . . 1 . . . . 14 S HN . 15214 1 45 . 1 1 14 14 SER CA C 13 58.821 . . 1 . . . . 14 S CA . 15214 1 46 . 1 1 14 14 SER CB C 13 63.618 . . 1 . . . . 14 S CB . 15214 1 47 . 1 1 14 14 SER N N 15 117.547 . . 1 . . . . 14 S N . 15214 1 48 . 1 1 15 15 LEU H H 1 8.090 . . 1 . . . . 15 L HN . 15214 1 49 . 1 1 15 15 LEU CA C 13 55.530 . . 1 . . . . 15 L CA . 15214 1 50 . 1 1 15 15 LEU CB C 13 42.147 . . 1 . . . . 15 L CB . 15214 1 51 . 1 1 15 15 LEU N N 15 123.302 . . 1 . . . . 15 L N . 15214 1 52 . 1 1 16 16 SER H H 1 8.117 . . 1 . . . . 16 S HN . 15214 1 53 . 1 1 16 16 SER CA C 13 58.686 . . 1 . . . . 16 S CA . 15214 1 54 . 1 1 16 16 SER CB C 13 63.818 . . 1 . . . . 16 S CB . 15214 1 55 . 1 1 16 16 SER N N 15 115.625 . . 1 . . . . 16 S N . 15214 1 56 . 1 1 17 17 GLU H H 1 8.288 . . 1 . . . . 17 E HN . 15214 1 57 . 1 1 17 17 GLU CA C 13 56.775 . . 1 . . . . 17 E CA . 15214 1 58 . 1 1 17 17 GLU CB C 13 30.356 . . 1 . . . . 17 E CB . 15214 1 59 . 1 1 17 17 GLU N N 15 122.426 . . 1 . . . . 17 E N . 15214 1 60 . 1 1 18 18 THR H H 1 8.025 . . 1 . . . . 18 T HN . 15214 1 61 . 1 1 18 18 THR CA C 13 61.664 . . 1 . . . . 18 T CA . 15214 1 62 . 1 1 18 18 THR CB C 13 69.990 . . 1 . . . . 18 T CB . 15214 1 63 . 1 1 18 18 THR N N 15 114.339 . . 1 . . . . 18 T N . 15214 1 64 . 1 1 19 19 PHE H H 1 8.253 . . 1 . . . . 19 F HN . 15214 1 65 . 1 1 19 19 PHE CA C 13 57.596 . . 1 . . . . 19 F CA . 15214 1 66 . 1 1 19 19 PHE CB C 13 39.801 . . 1 . . . . 19 F CB . 15214 1 67 . 1 1 19 19 PHE N N 15 122.619 . . 1 . . . . 19 F N . 15214 1 68 . 1 1 20 20 ASP H H 1 8.291 . . 1 . . . . 20 D HN . 15214 1 69 . 1 1 20 20 ASP CA C 13 53.978 . . 1 . . . . 20 D CA . 15214 1 70 . 1 1 20 20 ASP CB C 13 41.627 . . 1 . . . . 20 D CB . 15214 1 71 . 1 1 20 20 ASP N N 15 122.650 . . 1 . . . . 20 D N . 15214 1 72 . 1 1 21 21 ASP H H 1 8.376 . . 1 . . . . 21 D HN . 15214 1 73 . 1 1 21 21 ASP CA C 13 54.973 . . 1 . . . . 21 D CA . 15214 1 74 . 1 1 21 21 ASP CB C 13 40.972 . . 1 . . . . 21 D CB . 15214 1 75 . 1 1 21 21 ASP N N 15 122.090 . . 1 . . . . 21 D N . 15214 1 76 . 1 1 22 22 GLY H H 1 8.578 . . 1 . . . . 22 G HN . 15214 1 77 . 1 1 22 22 GLY CA C 13 46.205 . . 1 . . . . 22 G CA . 15214 1 78 . 1 1 22 22 GLY N N 15 109.345 . . 1 . . . . 22 G N . 15214 1 79 . 1 1 23 23 THR H H 1 8.185 . . 1 . . . . 23 T HN . 15214 1 80 . 1 1 23 23 THR CA C 13 64.586 . . 1 . . . . 23 T CA . 15214 1 81 . 1 1 23 23 THR CB C 13 69.240 . . 1 . . . . 23 T CB . 15214 1 82 . 1 1 23 23 THR N N 15 115.130 . . 1 . . . . 23 T N . 15214 1 83 . 1 1 24 24 GLN H H 1 8.393 . . 1 . . . . 24 Q HN . 15214 1 84 . 1 1 24 24 GLN CA C 13 57.937 . . 1 . . . . 24 Q CA . 15214 1 85 . 1 1 24 24 GLN CB C 13 28.661 . . 1 . . . . 24 Q CB . 15214 1 86 . 1 1 24 24 GLN N N 15 121.692 . . 1 . . . . 24 Q N . 15214 1 87 . 1 1 25 25 THR H H 1 8.248 . . 1 . . . . 25 T HN . 15214 1 88 . 1 1 25 25 THR CA C 13 64.769 . . 1 . . . . 25 T CA . 15214 1 89 . 1 1 25 25 THR N N 15 116.370 . . 1 . . . . 25 T N . 15214 1 90 . 1 1 26 26 LEU H H 1 8.062 . . 1 . . . . 26 L HN . 15214 1 91 . 1 1 26 26 LEU CA C 13 57.871 . . 1 . . . . 26 L CA . 15214 1 92 . 1 1 26 26 LEU CB C 13 42.540 . . 1 . . . . 26 L CB . 15214 1 93 . 1 1 26 26 LEU N N 15 113.137 . . 1 . . . . 26 L N . 15214 1 94 . 1 1 27 27 GLN H H 1 8.621 . . 1 . . . . 27 Q HN . 15214 1 95 . 1 1 27 27 GLN CA C 13 59.275 . . 1 . . . . 27 Q CA . 15214 1 96 . 1 1 27 27 GLN N N 15 118.965 . . 1 . . . . 27 Q N . 15214 1 97 . 1 1 28 28 GLY H H 1 8.170 . . 1 . . . . 28 G HN . 15214 1 98 . 1 1 28 28 GLY CA C 13 47.054 . . 1 . . . . 28 G CA . 15214 1 99 . 1 1 28 28 GLY N N 15 108.444 . . 1 . . . . 28 G N . 15214 1 100 . 1 1 30 30 LEU H H 1 7.607 . . 1 . . . . 30 L HN . 15214 1 101 . 1 1 30 30 LEU N N 15 120.997 . . 1 . . . . 30 L N . 15214 1 102 . 1 1 31 31 THR H H 1 8.033 . . 1 . . . . 31 T HN . 15214 1 103 . 1 1 31 31 THR N N 15 122.680 . . 1 . . . . 31 T N . 15214 1 104 . 1 1 32 32 LEU H H 1 7.942 . . 1 . . . . 32 L HN . 15214 1 105 . 1 1 32 32 LEU N N 15 116.829 . . 1 . . . . 32 L N . 15214 1 106 . 1 1 33 33 ALA H H 1 7.957 . . 1 . . . . 33 A HN . 15214 1 107 . 1 1 33 33 ALA N N 15 120.740 . . 1 . . . . 33 A N . 15214 1 108 . 1 1 34 34 LEU H H 1 8.572 . . 1 . . . . 34 L HN . 15214 1 109 . 1 1 34 34 LEU N N 15 122.026 . . 1 . . . . 34 L N . 15214 1 110 . 1 1 36 36 LYS H H 1 8.091 . . 1 . . . . 36 K HN . 15214 1 111 . 1 1 36 36 LYS N N 15 120.083 . . 1 . . . . 36 K N . 15214 1 112 . 1 1 37 37 LEU H H 1 8.685 . . 1 . . . . 37 L HN . 15214 1 113 . 1 1 37 37 LEU N N 15 121.866 . . 1 . . . . 37 L N . 15214 1 114 . 1 1 38 38 ALA H H 1 7.788 . . 1 . . . . 38 A HN . 15214 1 115 . 1 1 38 38 ALA N N 15 122.060 . . 1 . . . . 38 A N . 15214 1 116 . 1 1 39 39 LYS H H 1 7.144 . . 1 . . . . 39 K HN . 15214 1 117 . 1 1 39 39 LYS N N 15 113.918 . . 1 . . . . 39 K N . 15214 1 118 . 1 1 40 40 ASN H H 1 7.486 . . 1 . . . . 40 N HN . 15214 1 119 . 1 1 40 40 ASN N N 15 116.101 . . 1 . . . . 40 N N . 15214 1 120 . 1 1 42 42 SER H H 1 8.279 . . 1 . . . . 42 S HN . 15214 1 121 . 1 1 42 42 SER N N 15 114.947 . . 1 . . . . 42 S N . 15214 1 122 . 1 1 43 43 ASN H H 1 7.533 . . 1 . . . . 43 N HN . 15214 1 123 . 1 1 43 43 ASN N N 15 122.815 . . 1 . . . . 43 N N . 15214 1 124 . 1 1 45 45 GLN H H 1 7.931 . . 1 . . . . 45 Q HN . 15214 1 125 . 1 1 45 45 GLN N N 15 120.430 . . 1 . . . . 45 Q N . 15214 1 126 . 1 1 47 47 LEU H H 1 8.332 . . 1 . . . . 47 L HN . 15214 1 127 . 1 1 47 47 LEU N N 15 120.982 . . 1 . . . . 47 L N . 15214 1 128 . 1 1 48 48 ALA H H 1 8.174 . . 1 . . . . 48 A HN . 15214 1 129 . 1 1 48 48 ALA N N 15 118.532 . . 1 . . . . 48 A N . 15214 1 130 . 1 1 50 50 TYR H H 1 7.920 . . 1 . . . . 50 Y HN . 15214 1 131 . 1 1 50 50 TYR N N 15 119.936 . . 1 . . . . 50 Y N . 15214 1 132 . 1 1 51 51 GLN H H 1 8.631 . . 1 . . . . 51 Q HN . 15214 1 133 . 1 1 51 51 GLN N N 15 117.403 . . 1 . . . . 51 Q N . 15214 1 134 . 1 1 54 54 LEU H H 1 8.431 . . 1 . . . . 54 L HN . 15214 1 135 . 1 1 54 54 LEU N N 15 123.450 . . 1 . . . . 54 L N . 15214 1 136 . 1 1 56 56 GLU H H 1 7.978 . . 1 . . . . 56 E HN . 15214 1 137 . 1 1 56 56 GLU N N 15 121.745 . . 1 . . . . 56 E N . 15214 1 138 . 1 1 57 57 TYR H H 1 8.639 . . 1 . . . . 57 Y HN . 15214 1 139 . 1 1 57 57 TYR N N 15 120.158 . . 1 . . . . 57 Y N . 15214 1 140 . 1 1 58 58 THR H H 1 8.561 . . 1 . . . . 58 T HN . 15214 1 141 . 1 1 58 58 THR N N 15 115.888 . . 1 . . . . 58 T N . 15214 1 142 . 1 1 60 60 TYR H H 1 7.821 . . 1 . . . . 60 Y HN . 15214 1 143 . 1 1 60 60 TYR CA C 13 60.881 . . 1 . . . . 60 Y CA . 15214 1 144 . 1 1 60 60 TYR N N 15 120.445 . . 1 . . . . 60 Y N . 15214 1 145 . 1 1 61 61 ARG H H 1 8.391 . . 1 . . . . 61 R HN . 15214 1 146 . 1 1 61 61 ARG N N 15 125.882 . . 1 . . . . 61 R N . 15214 1 147 . 1 1 62 62 ASN H H 1 8.137 . . 1 . . . . 62 N HN . 15214 1 148 . 1 1 62 62 ASN N N 15 117.929 . . 1 . . . . 62 N N . 15214 1 149 . 1 1 63 63 ALA H H 1 7.747 . . 1 . . . . 63 A HN . 15214 1 150 . 1 1 63 63 ALA N N 15 122.610 . . 1 . . . . 63 A N . 15214 1 151 . 1 1 64 64 GLN H H 1 7.818 . . 1 . . . . 64 Q HN . 15214 1 152 . 1 1 64 64 GLN N N 15 117.421 . . 1 . . . . 64 Q N . 15214 1 153 . 1 1 65 65 SER H H 1 7.969 . . 1 . . . . 65 S HN . 15214 1 154 . 1 1 65 65 SER N N 15 115.130 . . 1 . . . . 65 S N . 15214 1 155 . 1 1 66 66 ASN H H 1 8.214 . . 1 . . . . 66 N HN . 15214 1 156 . 1 1 66 66 ASN N N 15 115.847 . . 1 . . . . 66 N N . 15214 1 157 . 1 1 67 67 THR H H 1 7.946 . . 1 . . . . 67 T HN . 15214 1 158 . 1 1 67 67 THR N N 15 114.142 . . 1 . . . . 67 T N . 15214 1 159 . 1 1 68 68 VAL H H 1 8.212 . . 1 . . . . 68 V HN . 15214 1 160 . 1 1 68 68 VAL N N 15 124.402 . . 1 . . . . 68 V N . 15214 1 161 . 1 1 70 70 VAL H H 1 8.152 . . 1 . . . . 70 V HN . 15214 1 162 . 1 1 70 70 VAL N N 15 122.479 . . 1 . . . . 70 V N . 15214 1 163 . 1 1 71 71 ILE H H 1 8.276 . . 1 . . . . 71 I HN . 15214 1 164 . 1 1 71 71 ILE N N 15 125.779 . . 1 . . . . 71 I N . 15214 1 165 . 1 1 72 72 LYS H H 1 8.392 . . 1 . . . . 72 K HN . 15214 1 166 . 1 1 72 72 LYS N N 15 125.939 . . 1 . . . . 72 K N . 15214 1 167 . 1 1 73 73 ASP H H 1 8.329 . . 1 . . . . 73 D HN . 15214 1 168 . 1 1 73 73 ASP N N 15 121.980 . . 1 . . . . 73 D N . 15214 1 169 . 1 1 75 75 ASP H H 1 8.545 . . 1 . . . . 75 D HN . 15214 1 170 . 1 1 75 75 ASP N N 15 119.147 . . 1 . . . . 75 D N . 15214 1 171 . 1 1 76 76 ALA H H 1 8.142 . . 1 . . . . 76 A HN . 15214 1 172 . 1 1 76 76 ALA N N 15 124.494 . . 1 . . . . 76 A N . 15214 1 173 . 1 1 77 77 ALA H H 1 8.160 . . 1 . . . . 77 A HN . 15214 1 174 . 1 1 77 77 ALA N N 15 121.493 . . 1 . . . . 77 A N . 15214 1 175 . 1 1 78 78 ILE H H 1 7.789 . . 1 . . . . 78 I HN . 15214 1 176 . 1 1 78 78 ILE N N 15 118.656 . . 1 . . . . 78 I N . 15214 1 stop_ save_