################################### # 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 27878 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCA' . . . 27878 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1 1 MET CA C 13 54.918 . . . . . . . . 0 M CA . 27878 1 2 . 1 . 1 2 2 ILE H H 1 8.516 . . . . . . . . 1 I H . 27878 1 3 . 1 . 1 2 2 ILE CA C 13 61.166 . . . . . . . . 1 I CA . 27878 1 4 . 1 . 1 2 2 ILE N N 15 124.368 . . . . . . . . 1 I N . 27878 1 5 . 1 . 1 3 3 GLN H H 1 8.504 . . . . . . . . 2 Q H . 27878 1 6 . 1 . 1 3 3 GLN CA C 13 55.461 . . . . . . . . 2 Q CA . 27878 1 7 . 1 . 1 3 3 GLN N N 15 125.674 . . . . . . . . 2 Q N . 27878 1 8 . 1 . 1 4 4 ARG H H 1 8.453 . . . . . . . . 3 R H . 27878 1 9 . 1 . 1 4 4 ARG CA C 13 55.9 . . . . . . . . 3 R CA . 27878 1 10 . 1 . 1 4 4 ARG N N 15 123.854 . . . . . . . . 3 R N . 27878 1 11 . 1 . 1 5 5 THR H H 1 8.215 . . . . . . . . 4 T H . 27878 1 12 . 1 . 1 5 5 THR CA C 13 59.808 . . . . . . . . 4 T CA . 27878 1 13 . 1 . 1 5 5 THR N N 15 118.502 . . . . . . . . 4 T N . 27878 1 14 . 1 . 1 6 6 PRO CA C 13 63.081 . . . . . . . . 5 P CA . 27878 1 15 . 1 . 1 7 7 LYS H H 1 8.399 . . . . . . . . 6 K H . 27878 1 16 . 1 . 1 7 7 LYS CA C 13 55.374 . . . . . . . . 6 K CA . 27878 1 17 . 1 . 1 7 7 LYS N N 15 122.193 . . . . . . . . 6 K N . 27878 1 18 . 2 . 2 1 1 ILE CA C 13 60.391 . . . . . . . . 7 I CA . 27878 1 19 . 2 . 2 2 2 GLN H H 1 8.547 . . . . . . . . 8 Q H . 27878 1 20 . 2 . 2 2 2 GLN CA C 13 55.454 . . . . . . . . 8 Q CA . 27878 1 21 . 2 . 2 2 2 GLN N N 15 124.832 . . . . . . . . 8 Q N . 27878 1 22 . 2 . 2 3 3 VAL H H 1 8.223 . . . . . . . . 9 V H . 27878 1 23 . 2 . 2 3 3 VAL CA C 13 62.094 . . . . . . . . 9 V CA . 27878 1 24 . 2 . 2 3 3 VAL N N 15 122.935 . . . . . . . . 9 V N . 27878 1 25 . 2 . 2 4 4 TYR H H 1 8.32 . . . . . . . . 10 Y H . 27878 1 26 . 2 . 2 4 4 TYR CA C 13 57.691 . . . . . . . . 10 Y CA . 27878 1 27 . 2 . 2 4 4 TYR N N 15 124.721 . . . . . . . . 10 Y N . 27878 1 28 . 2 . 2 5 5 SER H H 1 8.108 . . . . . . . . 11 S H . 27878 1 29 . 2 . 2 5 5 SER CA C 13 57.744 . . . . . . . . 11 S CA . 27878 1 30 . 2 . 2 5 5 SER N N 15 118.022 . . . . . . . . 11 S N . 27878 1 31 . 2 . 2 6 6 ARG H H 1 8.207 . . . . . . . . 12 R H . 27878 1 32 . 2 . 2 6 6 ARG CA C 13 55.977 . . . . . . . . 12 R CA . 27878 1 33 . 2 . 2 6 6 ARG N N 15 122.8 . . . . . . . . 12 R N . 27878 1 34 . 2 . 2 7 7 HIS H H 1 8.391 . . . . . . . . 13 H H . 27878 1 35 . 2 . 2 7 7 HIS CA C 13 53.128 . . . . . . . . 13 H CA . 27878 1 36 . 2 . 2 7 7 HIS N N 15 119.886 . . . . . . . . 13 H N . 27878 1 37 . 2 . 2 8 8 PRO CA C 13 63.165 . . . . . . . . 14 P CA . 27878 1 38 . 2 . 2 9 9 ALA H H 1 8.42 . . . . . . . . 15 A H . 27878 1 39 . 2 . 2 9 9 ALA CA C 13 52.449 . . . . . . . . 15 A CA . 27878 1 40 . 2 . 2 9 9 ALA N N 15 124.521 . . . . . . . . 15 A N . 27878 1 41 . 2 . 2 10 10 GLU H H 1 8.309 . . . . . . . . 16 E H . 27878 1 42 . 2 . 2 10 10 GLU CA C 13 55.526 . . . . . . . . 16 E CA . 27878 1 43 . 2 . 2 10 10 GLU N N 15 119.635 . . . . . . . . 16 E N . 27878 1 44 . 2 . 2 11 11 ASN H H 1 8.419 . . . . . . . . 17 N H . 27878 1 45 . 2 . 2 11 11 ASN CA C 13 53.302 . . . . . . . . 17 N CA . 27878 1 46 . 2 . 2 11 11 ASN N N 15 119.605 . . . . . . . . 17 N N . 27878 1 47 . 2 . 2 12 12 GLY H H 1 8.304 . . . . . . . . 18 G H . 27878 1 48 . 2 . 2 12 12 GLY CA C 13 45.236 . . . . . . . . 18 G CA . 27878 1 49 . 2 . 2 12 12 GLY N N 15 109.032 . . . . . . . . 18 G N . 27878 1 50 . 2 . 2 13 13 LYS H H 1 8.06 . . . . . . . . 19 K H . 27878 1 51 . 2 . 2 13 13 LYS CA C 13 55.098 . . . . . . . . 19 K CA . 27878 1 52 . 2 . 2 13 13 LYS N N 15 120.969 . . . . . . . . 19 K N . 27878 1 53 . 3 . 3 1 1 ASN CA C 13 52.668 . . . . . . . . 42 N CA . 27878 1 54 . 3 . 3 2 2 GLY H H 1 8.63 . . . . . . . . 43 G H . 27878 1 55 . 3 . 3 2 2 GLY CA C 13 45.161 . . . . . . . . 43 G CA . 27878 1 56 . 3 . 3 2 2 GLY N N 15 109.597 . . . . . . . . 43 G N . 27878 1 57 . 3 . 3 3 3 GLU H H 1 8.238 . . . . . . . . 44 E H . 27878 1 58 . 3 . 3 3 3 GLU CA C 13 55.675 . . . . . . . . 44 E CA . 27878 1 59 . 3 . 3 3 3 GLU N N 15 120.052 . . . . . . . . 44 E N . 27878 1 60 . 3 . 3 4 4 ARG H H 1 8.363 . . . . . . . . 45 R H . 27878 1 61 . 3 . 3 4 4 ARG CA C 13 56.069 . . . . . . . . 45 R CA . 27878 1 62 . 3 . 3 4 4 ARG N N 15 122.884 . . . . . . . . 45 R N . 27878 1 63 . 3 . 3 5 5 ILE H H 1 8.19 . . . . . . . . 46 I H . 27878 1 64 . 3 . 3 5 5 ILE CA C 13 60.874 . . . . . . . . 46 I CA . 27878 1 65 . 3 . 3 5 5 ILE N N 15 123.254 . . . . . . . . 46 I N . 27878 1 66 . 3 . 3 6 6 GLU H H 1 8.382 . . . . . . . . 47 E H . 27878 1 67 . 3 . 3 6 6 GLU CA C 13 55.319 . . . . . . . . 47 E CA . 27878 1 68 . 3 . 3 6 6 GLU N N 15 125.321 . . . . . . . . 47 E N . 27878 1 69 . 3 . 3 7 7 LYS H H 1 8.42 . . . . . . . . 48 K H . 27878 1 70 . 3 . 3 7 7 LYS CA C 13 55.355 . . . . . . . . 48 K CA . 27878 1 71 . 3 . 3 7 7 LYS N N 15 123.981 . . . . . . . . 48 K N . 27878 1 72 . 4 . 4 1 1 VAL CA C 13 61.082 . . . . . . . . 49 V CA . 27878 1 73 . 4 . 4 2 2 GLU H H 1 8.623 . . . . . . . . 50 E H . 27878 1 74 . 4 . 4 2 2 GLU CA C 13 55.662 . . . . . . . . 50 E CA . 27878 1 75 . 4 . 4 2 2 GLU N N 15 124.447 . . . . . . . . 50 E N . 27878 1 76 . 4 . 4 3 3 HIS H H 1 8.674 . . . . . . . . 51 H H . 27878 1 77 . 4 . 4 3 3 HIS CA C 13 55.207 . . . . . . . . 51 H CA . 27878 1 78 . 4 . 4 3 3 HIS N N 15 120.695 . . . . . . . . 51 H N . 27878 1 79 . 4 . 4 4 4 SER H H 1 8.373 . . . . . . . . 52 S H . 27878 1 80 . 4 . 4 4 4 SER CA C 13 58.132 . . . . . . . . 52 S CA . 27878 1 81 . 4 . 4 4 4 SER N N 15 117.244 . . . . . . . . 52 S N . 27878 1 82 . 4 . 4 5 5 ASP H H 1 8.57 . . . . . . . . 53 D H . 27878 1 83 . 4 . 4 5 5 ASP CA C 13 52.862 . . . . . . . . 53 D CA . 27878 1 84 . 4 . 4 5 5 ASP N N 15 121.284 . . . . . . . . 53 D N . 27878 1 85 . 4 . 4 6 6 LEU H H 1 8.11 . . . . . . . . 54 L H . 27878 1 86 . 4 . 4 6 6 LEU CA C 13 55.244 . . . . . . . . 54 L CA . 27878 1 87 . 4 . 4 6 6 LEU N N 15 122.453 . . . . . . . . 54 L N . 27878 1 88 . 4 . 4 7 7 SER H H 1 8.04 . . . . . . . . 55 S H . 27878 1 89 . 4 . 4 7 7 SER CA C 13 58.156 . . . . . . . . 55 S CA . 27878 1 90 . 4 . 4 7 7 SER N N 15 115.92 . . . . . . . . 55 S N . 27878 1 91 . 4 . 4 8 8 PHE H H 1 8.075 . . . . . . . . 56 F H . 27878 1 92 . 4 . 4 8 8 PHE CA C 13 57.575 . . . . . . . . 56 F CA . 27878 1 93 . 4 . 4 8 8 PHE N N 15 121.939 . . . . . . . . 56 F N . 27878 1 94 . 4 . 4 9 9 SER H H 1 8.093 . . . . . . . . 57 S H . 27878 1 95 . 4 . 4 9 9 SER CA C 13 58.138 . . . . . . . . 57 S CA . 27878 1 96 . 4 . 4 9 9 SER N N 15 117.385 . . . . . . . . 57 S N . 27878 1 97 . 4 . 4 10 10 LYS H H 1 8.221 . . . . . . . . 58 K H . 27878 1 98 . 4 . 4 10 10 LYS CA C 13 55.298 . . . . . . . . 58 K CA . 27878 1 99 . 4 . 4 10 10 LYS N N 15 123.429 . . . . . . . . 58 K N . 27878 1 100 . 5 . 5 1 1 ASP CA C 13 52.236 . . . . . . . . 76 D CA . 27878 1 101 . 5 . 5 2 2 GLU H H 1 8.659 . . . . . . . . 77 E H . 27878 1 102 . 5 . 5 2 2 GLU CA C 13 56.071 . . . . . . . . 77 E CA . 27878 1 103 . 5 . 5 2 2 GLU N N 15 121.274 . . . . . . . . 77 E N . 27878 1 104 . 5 . 5 3 3 TYR H H 1 8.132 . . . . . . . . 78 Y H . 27878 1 105 . 5 . 5 3 3 TYR CA C 13 57.721 . . . . . . . . 78 Y CA . 27878 1 106 . 5 . 5 3 3 TYR N N 15 121.257 . . . . . . . . 78 Y N . 27878 1 107 . 5 . 5 4 4 ALA H H 1 8.079 . . . . . . . . 79 A H . 27878 1 108 . 5 . 5 4 4 ALA CA C 13 52.402 . . . . . . . . 79 A CA . 27878 1 109 . 5 . 5 4 4 ALA N N 15 125.394 . . . . . . . . 79 A N . 27878 1 110 . 5 . 5 5 5 CYS H H 1 8.14 . . . . . . . . 80 C H . 27878 1 111 . 5 . 5 5 5 CYS CA C 13 58.406 . . . . . . . . 80 C CA . 27878 1 112 . 5 . 5 5 5 CYS N N 15 118.426 . . . . . . . . 80 C N . 27878 1 113 . 5 . 5 6 6 ARG H H 1 8.329 . . . . . . . . 81 R H . 27878 1 114 . 5 . 5 6 6 ARG CA C 13 56.17 . . . . . . . . 81 R CA . 27878 1 115 . 5 . 5 6 6 ARG N N 15 123.825 . . . . . . . . 81 R N . 27878 1 116 . 5 . 5 7 7 VAL H H 1 8.039 . . . . . . . . 82 V H . 27878 1 117 . 5 . 5 7 7 VAL CA C 13 62.124 . . . . . . . . 82 V CA . 27878 1 118 . 5 . 5 7 7 VAL N N 15 121.218 . . . . . . . . 82 V N . 27878 1 119 . 5 . 5 8 8 ASN H H 1 8.408 . . . . . . . . 83 N H . 27878 1 120 . 5 . 5 8 8 ASN CA C 13 52.968 . . . . . . . . 83 N CA . 27878 1 121 . 5 . 5 8 8 ASN N N 15 122.732 . . . . . . . . 83 N N . 27878 1 122 . 5 . 5 9 9 HIS H H 1 8.414 . . . . . . . . 84 H H . 27878 1 123 . 5 . 5 9 9 HIS CA C 13 55.257 . . . . . . . . 84 H CA . 27878 1 124 . 5 . 5 9 9 HIS N N 15 119.556 . . . . . . . . 84 H N . 27878 1 125 . 5 . 5 10 10 VAL H H 1 8.17 . . . . . . . . 85 V H . 27878 1 126 . 5 . 5 10 10 VAL CA C 13 62.396 . . . . . . . . 85 V CA . 27878 1 127 . 5 . 5 10 10 VAL N N 15 122.111 . . . . . . . . 85 V N . 27878 1 128 . 5 . 5 11 11 THR H H 1 8.286 . . . . . . . . 86 T H . 27878 1 129 . 5 . 5 11 11 THR CA C 13 61.849 . . . . . . . . 86 T CA . 27878 1 130 . 5 . 5 11 11 THR N N 15 119.683 . . . . . . . . 86 T N . 27878 1 131 . 5 . 5 12 12 LEU H H 1 8.309 . . . . . . . . 87 L H . 27878 1 132 . 5 . 5 12 12 LEU CA C 13 54.994 . . . . . . . . 87 L CA . 27878 1 133 . 5 . 5 12 12 LEU N N 15 125.852 . . . . . . . . 87 L N . 27878 1 134 . 5 . 5 13 13 SER H H 1 8.229 . . . . . . . . 88 S H . 27878 1 135 . 5 . 5 13 13 SER CA C 13 58.084 . . . . . . . . 88 S CA . 27878 1 136 . 5 . 5 13 13 SER N N 15 117.054 . . . . . . . . 88 S N . 27878 1 137 . 5 . 5 15 15 PRO CA C 13 63.081 . . . . . . . . 90 P CA . 27878 1 138 . 5 . 5 16 16 LYS H H 1 8.439 . . . . . . . . 91 K H . 27878 1 139 . 5 . 5 16 16 LYS CA C 13 55.305 . . . . . . . . 91 K CA . 27878 1 140 . 5 . 5 16 16 LYS N N 15 122.09 . . . . . . . . 91 K N . 27878 1 141 . 6 . 6 1 1 ILE CA C 13 60.248 . . . . . . . . 92 I CA . 27878 1 142 . 6 . 6 2 2 VAL H H 1 8.369 . . . . . . . . 93 V H . 27878 1 143 . 6 . 6 2 2 VAL CA C 13 62.267 . . . . . . . . 93 V CA . 27878 1 144 . 6 . 6 2 2 VAL N N 15 125.141 . . . . . . . . 93 V N . 27878 1 145 . 6 . 6 3 3 LYS H H 1 8.332 . . . . . . . . 94 K H . 27878 1 146 . 6 . 6 3 3 LYS CA C 13 56.278 . . . . . . . . 94 K CA . 27878 1 147 . 6 . 6 3 3 LYS N N 15 126.104 . . . . . . . . 94 K N . 27878 1 148 . 7 . 7 1 1 TRP CA C 13 56.199 . . . . . . . . 95 W CA . 27878 1 149 . 7 . 7 2 2 ASP H H 1 8.543 . . . . . . . . 96 D H . 27878 1 150 . 7 . 7 2 2 ASP CA C 13 52.611 . . . . . . . . 96 D CA . 27878 1 151 . 7 . 7 2 2 ASP N N 15 122.084 . . . . . . . . 96 D N . 27878 1 152 . 7 . 7 3 3 ARG H H 1 8.115 . . . . . . . . 97 R H . 27878 1 153 . 7 . 7 3 3 ARG CA C 13 56.352 . . . . . . . . 97 R CA . 27878 1 154 . 7 . 7 3 3 ARG N N 15 121.94 . . . . . . . . 97 R N . 27878 1 155 . 7 . 7 4 4 ASP H H 1 8.248 . . . . . . . . 98 D H . 27878 1 156 . 7 . 7 4 4 ASP CA C 13 52.894 . . . . . . . . 98 D CA . 27878 1 157 . 7 . 7 4 4 ASP N N 15 119.217 . . . . . . . . 98 D N . 27878 1 158 . 7 . 7 5 5 MET H H 1 8.153 . . . . . . . . 99 M H . 27878 1 159 . 7 . 7 5 5 MET CA C 13 54.431 . . . . . . . . 99 M CA . 27878 1 160 . 7 . 7 5 5 MET N N 15 121.082 . . . . . . . . 99 M N . 27878 1 stop_ save_