################################### # 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 16873 _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' . . . 16873 1 2 '2D 13C-13C SPC5' . . . 16873 1 3 '2D 15N-(13CO)-13CX' . . . 16873 1 4 '2D 15N-(13CA)-13CX' . . . 16873 1 5 '3D 15N-13CO-13CX' . . . 16873 1 6 '3D 15N-13CA-13CX' . . . 16873 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16873 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 1 1 MET C C 13 171.328 0.107 . 1 . . . . 1 M C . 16873 1 2 . 1 1 1 1 MET CA C 13 55.577 0.103 . 1 . . . . 1 M CA . 16873 1 3 . 1 1 1 1 MET CB C 13 34.644 0.076 . 1 . . . . 1 M CB . 16873 1 4 . 1 1 1 1 MET CG C 13 31.271 0.000 . 1 . . . . 1 M CG . 16873 1 5 . 1 1 2 2 GLN C C 13 175.401 0.087 . 1 . . . . 2 Q C . 16873 1 6 . 1 1 2 2 GLN CA C 13 55.461 0.121 . 1 . . . . 2 Q CA . 16873 1 7 . 1 1 2 2 GLN CB C 13 30.417 0.038 . 1 . . . . 2 Q CB . 16873 1 8 . 1 1 2 2 GLN CD C 13 179.578 0.096 . 1 . . . . 2 Q CD . 16873 1 9 . 1 1 2 2 GLN CG C 13 34.890 0.098 . 1 . . . . 2 Q CG . 16873 1 10 . 1 1 2 2 GLN N N 15 122.458 0.056 . 1 . . . . 2 Q N . 16873 1 11 . 1 1 3 3 TYR C C 13 175.374 0.088 . 1 . . . . 3 Y C . 16873 1 12 . 1 1 3 3 TYR CA C 13 57.050 0.055 . 1 . . . . 3 Y CA . 16873 1 13 . 1 1 3 3 TYR CB C 13 43.675 0.122 . 1 . . . . 3 Y CB . 16873 1 14 . 1 1 3 3 TYR N N 15 123.526 0.154 . 1 . . . . 3 Y N . 16873 1 15 . 1 1 4 4 LYS C C 13 173.671 0.037 . 1 . . . . 4 K C . 16873 1 16 . 1 1 4 4 LYS CA C 13 55.108 0.117 . 1 . . . . 4 K CA . 16873 1 17 . 1 1 4 4 LYS CB C 13 36.404 0.079 . 1 . . . . 4 K CB . 16873 1 18 . 1 1 4 4 LYS CG C 13 25.540 0.196 . 1 . . . . 4 K CG . 16873 1 19 . 1 1 4 4 LYS N N 15 123.208 0.075 . 1 . . . . 4 K N . 16873 1 20 . 1 1 5 5 LEU C C 13 174.531 0.061 . 1 . . . . 5 L C . 16873 1 21 . 1 1 5 5 LEU CA C 13 52.908 0.101 . 1 . . . . 5 L CA . 16873 1 22 . 1 1 5 5 LEU CB C 13 43.158 0.035 . 1 . . . . 5 L CB . 16873 1 23 . 1 1 5 5 LEU CD1 C 13 25.508 0.054 . 2 . . . . 5 L CD1 . 16873 1 24 . 1 1 5 5 LEU CD2 C 13 24.971 0.006 . 2 . . . . 5 L CD2 . 16873 1 25 . 1 1 5 5 LEU CG C 13 27.495 0.048 . 1 . . . . 5 L CG . 16873 1 26 . 1 1 5 5 LEU N N 15 126.076 0.056 . 1 . . . . 5 L N . 16873 1 27 . 1 1 6 6 ILE C C 13 175.298 0.069 . 1 . . . . 6 I C . 16873 1 28 . 1 1 6 6 ILE CA C 13 60.316 0.065 . 1 . . . . 6 I CA . 16873 1 29 . 1 1 6 6 ILE CB C 13 38.117 0.118 . 1 . . . . 6 I CB . 16873 1 30 . 1 1 6 6 ILE CD1 C 13 13.221 0.072 . 1 . . . . 6 I CD1 . 16873 1 31 . 1 1 6 6 ILE CG1 C 13 27.883 0.041 . 1 . . . . 6 I CG1 . 16873 1 32 . 1 1 6 6 ILE CG2 C 13 17.596 0.074 . 1 . . . . 6 I CG2 . 16873 1 33 . 1 1 6 6 ILE N N 15 126.786 0.087 . 1 . . . . 6 I N . 16873 1 34 . 1 1 7 7 LEU C C 13 174.886 0.089 . 1 . . . . 7 L C . 16873 1 35 . 1 1 7 7 LEU CA C 13 55.013 0.060 . 1 . . . . 7 L CA . 16873 1 36 . 1 1 7 7 LEU CB C 13 43.345 0.039 . 1 . . . . 7 L CB . 16873 1 37 . 1 1 7 7 LEU CD1 C 13 27.056 0.001 . 2 . . . . 7 L CD1 . 16873 1 38 . 1 1 7 7 LEU CD2 C 13 25.755 0.066 . 2 . . . . 7 L CD2 . 16873 1 39 . 1 1 7 7 LEU CG C 13 27.752 0.062 . 1 . . . . 7 L CG . 16873 1 40 . 1 1 7 7 LEU N N 15 126.363 0.060 . 1 . . . . 7 L N . 16873 1 41 . 1 1 8 8 ASN C C 13 176.056 0.086 . 1 . . . . 8 N C . 16873 1 42 . 1 1 8 8 ASN CA C 13 50.753 0.141 . 1 . . . . 8 N CA . 16873 1 43 . 1 1 8 8 ASN CB C 13 38.264 0.155 . 1 . . . . 8 N CB . 16873 1 44 . 1 1 8 8 ASN CG C 13 176.464 0.090 . 1 . . . . 8 N CG . 16873 1 45 . 1 1 8 8 ASN N N 15 124.239 0.072 . 1 . . . . 8 N N . 16873 1 46 . 1 1 8 8 ASN ND2 N 15 111.361 0.030 . 1 . . . . 8 N ND . 16873 1 47 . 1 1 9 9 GLY C C 13 173.101 0.047 . 1 . . . . 9 G C . 16873 1 48 . 1 1 9 9 GLY CA C 13 44.389 0.038 . 1 . . . . 9 G CA . 16873 1 49 . 1 1 9 9 GLY N N 15 108.762 0.077 . 1 . . . . 9 G N . 16873 1 50 . 1 1 10 10 LYS C C 13 179.110 0.060 . 1 . . . . 10 K C . 16873 1 51 . 1 1 10 10 LYS CA C 13 59.590 0.107 . 1 . . . . 10 K CA . 16873 1 52 . 1 1 10 10 LYS CB C 13 32.785 0.044 . 1 . . . . 10 K CB . 16873 1 53 . 1 1 10 10 LYS CD C 13 29.162 0.000 . 1 . . . . 10 K CD . 16873 1 54 . 1 1 10 10 LYS CG C 13 25.901 0.051 . 1 . . . . 10 K CG . 16873 1 55 . 1 1 10 10 LYS N N 15 120.074 0.071 . 1 . . . . 10 K N . 16873 1 56 . 1 1 11 11 THR C C 13 173.205 0.098 . 1 . . . . 11 T C . 16873 1 57 . 1 1 11 11 THR CA C 13 61.461 0.171 . 1 . . . . 11 T CA . 16873 1 58 . 1 1 11 11 THR CB C 13 69.907 0.192 . 1 . . . . 11 T CB . 16873 1 59 . 1 1 11 11 THR CG2 C 13 22.132 0.050 . 1 . . . . 11 T CG2 . 16873 1 60 . 1 1 11 11 THR N N 15 105.716 0.079 . 1 . . . . 11 T N . 16873 1 61 . 1 1 12 12 LEU C C 13 173.860 0.051 . 1 . . . . 12 L C . 16873 1 62 . 1 1 12 12 LEU CA C 13 54.411 0.071 . 1 . . . . 12 L CA . 16873 1 63 . 1 1 12 12 LEU CB C 13 42.704 0.014 . 1 . . . . 12 L CB . 16873 1 64 . 1 1 12 12 LEU CD1 C 13 26.148 0.010 . 2 . . . . 12 L CD1 . 16873 1 65 . 1 1 12 12 LEU CD2 C 13 24.050 0.002 . 2 . . . . 12 L CD2 . 16873 1 66 . 1 1 12 12 LEU CG C 13 28.100 0.015 . 1 . . . . 12 L CG . 16873 1 67 . 1 1 12 12 LEU N N 15 127.379 0.031 . 1 . . . . 12 L N . 16873 1 68 . 1 1 13 13 LYS C C 13 175.744 0.085 . 1 . . . . 13 K C . 16873 1 69 . 1 1 13 13 LYS CA C 13 53.612 0.131 . 1 . . . . 13 K CA . 16873 1 70 . 1 1 13 13 LYS CB C 13 39.190 0.025 . 1 . . . . 13 K CB . 16873 1 71 . 1 1 13 13 LYS CG C 13 26.703 0.079 . 1 . . . . 13 K CG . 16873 1 72 . 1 1 13 13 LYS N N 15 122.407 0.017 . 1 . . . . 13 K N . 16873 1 73 . 1 1 14 14 GLY C C 13 171.067 0.072 . 1 . . . . 14 G C . 16873 1 74 . 1 1 14 14 GLY CA C 13 44.483 0.049 . 1 . . . . 14 G CA . 16873 1 75 . 1 1 14 14 GLY N N 15 105.253 0.019 . 1 . . . . 14 G N . 16873 1 76 . 1 1 15 15 GLU C C 13 172.522 0.061 . 1 . . . . 15 E C . 16873 1 77 . 1 1 15 15 GLU CA C 13 53.503 0.133 . 1 . . . . 15 E CA . 16873 1 78 . 1 1 15 15 GLU CB C 13 32.815 0.071 . 1 . . . . 15 E CB . 16873 1 79 . 1 1 15 15 GLU CD C 13 179.875 0.135 . 1 . . . . 15 E CD . 16873 1 80 . 1 1 15 15 GLU CG C 13 33.654 0.236 . 1 . . . . 15 E CG . 16873 1 81 . 1 1 15 15 GLU N N 15 122.119 0.071 . 1 . . . . 15 E N . 16873 1 82 . 1 1 16 16 THR C C 13 172.336 0.092 . 1 . . . . 16 T C . 16873 1 83 . 1 1 16 16 THR CA C 13 60.410 0.060 . 1 . . . . 16 T CA . 16873 1 84 . 1 1 16 16 THR CB C 13 69.511 0.060 . 1 . . . . 16 T CB . 16873 1 85 . 1 1 16 16 THR CG2 C 13 18.923 0.067 . 1 . . . . 16 T CG . 16873 1 86 . 1 1 16 16 THR N N 15 114.564 0.081 . 1 . . . . 16 T N . 16873 1 87 . 1 1 17 17 THR C C 13 172.859 0.067 . 1 . . . . 17 T C . 16873 1 88 . 1 1 17 17 THR CA C 13 59.272 0.105 . 1 . . . . 17 T CA . 16873 1 89 . 1 1 17 17 THR CB C 13 72.892 0.067 . 1 . . . . 17 T CB . 16873 1 90 . 1 1 17 17 THR CG2 C 13 21.119 0.051 . 1 . . . . 17 T CG . 16873 1 91 . 1 1 17 17 THR N N 15 112.170 0.051 . 1 . . . . 17 T N . 16873 1 92 . 1 1 18 18 THR C C 13 171.792 0.057 . 1 . . . . 18 T C . 16873 1 93 . 1 1 18 18 THR CA C 13 61.823 0.069 . 1 . . . . 18 T CA . 16873 1 94 . 1 1 18 18 THR CB C 13 70.354 0.033 . 1 . . . . 18 T CB . 16873 1 95 . 1 1 18 18 THR CG2 C 13 18.532 0.015 . 1 . . . . 18 T CG2 . 16873 1 96 . 1 1 18 18 THR N N 15 114.054 0.066 . 1 . . . . 18 T N . 16873 1 97 . 1 1 19 19 GLU C C 13 175.491 0.097 . 1 . . . . 19 E C . 16873 1 98 . 1 1 19 19 GLU CA C 13 54.423 0.094 . 1 . . . . 19 E CA . 16873 1 99 . 1 1 19 19 GLU CB C 13 30.147 0.104 . 1 . . . . 19 E CB . 16873 1 100 . 1 1 19 19 GLU CD C 13 180.606 0.089 . 1 . . . . 19 E CD . 16873 1 101 . 1 1 19 19 GLU CG C 13 34.111 0.136 . 1 . . . . 19 E CG . 16873 1 102 . 1 1 19 19 GLU N N 15 123.667 0.092 . 1 . . . . 19 E N . 16873 1 103 . 1 1 20 20 ALA C C 13 177.522 0.069 . 1 . . . . 20 A C . 16873 1 104 . 1 1 20 20 ALA CA C 13 50.958 0.063 . 1 . . . . 20 A CA . 16873 1 105 . 1 1 20 20 ALA CB C 13 23.227 0.043 . 1 . . . . 20 A CB . 16873 1 106 . 1 1 20 20 ALA N N 15 124.031 0.302 . 1 . . . . 20 A N . 16873 1 107 . 1 1 21 21 VAL C C 13 175.011 0.101 . 1 . . . . 21 V C . 16873 1 108 . 1 1 21 21 VAL CA C 13 63.516 0.105 . 1 . . . . 21 V CA . 16873 1 109 . 1 1 21 21 VAL CB C 13 32.259 0.032 . 1 . . . . 21 V CB . 16873 1 110 . 1 1 21 21 VAL CG1 C 13 21.855 0.031 . 2 . . . . 21 V CG1 . 16873 1 111 . 1 1 21 21 VAL CG2 C 13 21.316 0.017 . 2 . . . . 21 V CG2 . 16873 1 112 . 1 1 21 21 VAL N N 15 116.153 0.057 . 1 . . . . 21 V N . 16873 1 113 . 1 1 22 22 ASP C C 13 175.248 0.061 . 1 . . . . 22 D C . 16873 1 114 . 1 1 22 22 ASP CA C 13 52.232 0.116 . 1 . . . . 22 D CA . 16873 1 115 . 1 1 22 22 ASP CB C 13 42.035 0.149 . 1 . . . . 22 D CB . 16873 1 116 . 1 1 22 22 ASP CG C 13 179.582 0.139 . 1 . . . . 22 D CG . 16873 1 117 . 1 1 22 22 ASP N N 15 114.306 0.048 . 1 . . . . 22 D N . 16873 1 118 . 1 1 23 23 ALA C C 13 179.823 0.051 . 1 . . . . 23 A C . 16873 1 119 . 1 1 23 23 ALA CA C 13 54.697 0.091 . 1 . . . . 23 A CA . 16873 1 120 . 1 1 23 23 ALA CB C 13 18.289 0.047 . 1 . . . . 23 A CB . 16873 1 121 . 1 1 23 23 ALA N N 15 123.221 0.097 . 1 . . . . 23 A N . 16873 1 122 . 1 1 24 24 ALA C C 13 180.853 0.063 . 1 . . . . 24 A C . 16873 1 123 . 1 1 24 24 ALA CA C 13 54.920 0.080 . 1 . . . . 24 A CA . 16873 1 124 . 1 1 24 24 ALA CB C 13 18.185 0.066 . 1 . . . . 24 A CB . 16873 1 125 . 1 1 24 24 ALA N N 15 120.143 0.030 . 1 . . . . 24 A N . 16873 1 126 . 1 1 25 25 THR C C 13 176.070 0.089 . 1 . . . . 25 T C . 16873 1 127 . 1 1 25 25 THR CA C 13 66.977 0.115 . 1 . . . . 25 T CA . 16873 1 128 . 1 1 25 25 THR CB C 13 68.095 0.149 . 1 . . . . 25 T CB . 16873 1 129 . 1 1 25 25 THR CG2 C 13 21.851 0.008 . 1 . . . . 25 T CG . 16873 1 130 . 1 1 25 25 THR N N 15 115.531 0.088 . 1 . . . . 25 T N . 16873 1 131 . 1 1 26 26 ALA C C 13 177.497 0.066 . 1 . . . . 26 A C . 16873 1 132 . 1 1 26 26 ALA CA C 13 55.048 0.054 . 1 . . . . 26 A CA . 16873 1 133 . 1 1 26 26 ALA CB C 13 17.519 0.017 . 1 . . . . 26 A CB . 16873 1 134 . 1 1 26 26 ALA N N 15 123.482 0.036 . 1 . . . . 26 A N . 16873 1 135 . 1 1 27 27 GLU C C 13 177.413 0.083 . 1 . . . . 27 E C . 16873 1 136 . 1 1 27 27 GLU CA C 13 59.386 0.089 . 1 . . . . 27 E CA . 16873 1 137 . 1 1 27 27 GLU CB C 13 27.649 0.052 . 1 . . . . 27 E CB . 16873 1 138 . 1 1 27 27 GLU CD C 13 178.396 0.099 . 1 . . . . 27 E CD . 16873 1 139 . 1 1 27 27 GLU CG C 13 33.183 0.146 . 1 . . . . 27 E CG . 16873 1 140 . 1 1 27 27 GLU N N 15 115.718 0.036 . 1 . . . . 27 E N . 16873 1 141 . 1 1 28 28 LYS C C 13 179.659 0.107 . 1 . . . . 28 K C . 16873 1 142 . 1 1 28 28 LYS CA C 13 59.655 0.081 . 1 . . . . 28 K CA . 16873 1 143 . 1 1 28 28 LYS CB C 13 32.366 0.094 . 1 . . . . 28 K CB . 16873 1 144 . 1 1 28 28 LYS CG C 13 25.336 0.056 . 1 . . . . 28 K CG . 16873 1 145 . 1 1 28 28 LYS N N 15 118.026 0.068 . 1 . . . . 28 K N . 16873 1 146 . 1 1 29 29 VAL C C 13 179.418 0.072 . 1 . . . . 29 V C . 16873 1 147 . 1 1 29 29 VAL CA C 13 66.271 0.067 . 1 . . . . 29 V CA . 16873 1 148 . 1 1 29 29 VAL CB C 13 31.889 0.113 . 1 . . . . 29 V CB . 16873 1 149 . 1 1 29 29 VAL CG1 C 13 22.408 0.025 . 2 . . . . 29 V CG1 . 16873 1 150 . 1 1 29 29 VAL CG2 C 13 21.039 0.080 . 2 . . . . 29 V CG2 . 16873 1 151 . 1 1 29 29 VAL N N 15 119.639 0.168 . 1 . . . . 29 V N . 16873 1 152 . 1 1 30 30 PHE C C 13 178.699 0.119 . 1 . . . . 30 F C . 16873 1 153 . 1 1 30 30 PHE CA C 13 57.496 0.120 . 1 . . . . 30 F CA . 16873 1 154 . 1 1 30 30 PHE CB C 13 37.734 0.158 . 1 . . . . 30 F CB . 16873 1 155 . 1 1 30 30 PHE CD1 C 13 130.601 0.000 . 3 . . . . 30 F CD1 . 16873 1 156 . 1 1 30 30 PHE N N 15 118.685 0.079 . 1 . . . . 30 F N . 16873 1 157 . 1 1 31 31 LYS C C 13 180.328 0.097 . 1 . . . . 31 K C . 16873 1 158 . 1 1 31 31 LYS CA C 13 60.365 0.037 . 1 . . . . 31 K CA . 16873 1 159 . 1 1 31 31 LYS CB C 13 32.262 0.059 . 1 . . . . 31 K CB . 16873 1 160 . 1 1 31 31 LYS CD C 13 29.623 0.074 . 1 . . . . 31 K CD . 16873 1 161 . 1 1 31 31 LYS CG C 13 26.055 0.079 . 1 . . . . 31 K CG . 16873 1 162 . 1 1 31 31 LYS N N 15 121.545 0.054 . 1 . . . . 31 K N . 16873 1 163 . 1 1 32 32 GLN C C 13 177.440 0.098 . 1 . . . . 32 Q C . 16873 1 164 . 1 1 32 32 GLN CA C 13 59.076 0.111 . 1 . . . . 32 Q CA . 16873 1 165 . 1 1 32 32 GLN CB C 13 28.720 0.093 . 1 . . . . 32 Q CB . 16873 1 166 . 1 1 32 32 GLN CD C 13 180.132 0.096 . 1 . . . . 32 Q CD . 16873 1 167 . 1 1 32 32 GLN CG C 13 34.444 0.112 . 1 . . . . 32 Q CG . 16873 1 168 . 1 1 32 32 GLN N N 15 119.892 0.049 . 1 . . . . 32 Q N . 16873 1 169 . 1 1 33 33 TYR C C 13 178.494 0.088 . 1 . . . . 33 Y C . 16873 1 170 . 1 1 33 33 TYR CA C 13 61.646 0.091 . 1 . . . . 33 Y CA . 16873 1 171 . 1 1 33 33 TYR CB C 13 37.517 0.037 . 1 . . . . 33 Y CB . 16873 1 172 . 1 1 33 33 TYR N N 15 120.678 0.114 . 1 . . . . 33 Y N . 16873 1 173 . 1 1 34 34 ALA C C 13 179.918 0.071 . 1 . . . . 34 A C . 16873 1 174 . 1 1 34 34 ALA CA C 13 56.052 0.112 . 1 . . . . 34 A CA . 16873 1 175 . 1 1 34 34 ALA CB C 13 17.672 0.008 . 1 . . . . 34 A CB . 16873 1 176 . 1 1 34 34 ALA N N 15 121.485 0.029 . 1 . . . . 34 A N . 16873 1 177 . 1 1 35 35 ASN C C 13 177.924 0.084 . 1 . . . . 35 N C . 16873 1 178 . 1 1 35 35 ASN CA C 13 57.631 0.120 . 1 . . . . 35 N CA . 16873 1 179 . 1 1 35 35 ASN CB C 13 39.964 0.147 . 1 . . . . 35 N CB . 16873 1 180 . 1 1 35 35 ASN CG C 13 177.095 0.130 . 1 . . . . 35 N CG . 16873 1 181 . 1 1 35 35 ASN N N 15 117.694 0.050 . 1 . . . . 35 N N . 16873 1 182 . 1 1 35 35 ASN ND2 N 15 120.840 0.012 . 1 . . . . 35 N ND . 16873 1 183 . 1 1 36 36 ASP C C 13 175.440 0.080 . 1 . . . . 36 D C . 16873 1 184 . 1 1 36 36 ASP CA C 13 55.075 0.125 . 1 . . . . 36 D CA . 16873 1 185 . 1 1 36 36 ASP CB C 13 37.127 0.144 . 1 . . . . 36 D CB . 16873 1 186 . 1 1 36 36 ASP CG C 13 175.537 0.075 . 1 . . . . 36 D CG . 16873 1 187 . 1 1 36 36 ASP N N 15 116.290 0.065 . 1 . . . . 36 D N . 16873 1 188 . 1 1 37 37 ASN C C 13 174.382 0.057 . 1 . . . . 37 N C . 16873 1 189 . 1 1 37 37 ASN CA C 13 53.332 0.116 . 1 . . . . 37 N CA . 16873 1 190 . 1 1 37 37 ASN CB C 13 40.664 0.146 . 1 . . . . 37 N CB . 16873 1 191 . 1 1 37 37 ASN CG C 13 177.366 0.114 . 1 . . . . 37 N CG . 16873 1 192 . 1 1 37 37 ASN N N 15 115.107 0.063 . 1 . . . . 37 N N . 16873 1 193 . 1 1 37 37 ASN ND2 N 15 115.362 0.028 . 1 . . . . 37 N ND . 16873 1 194 . 1 1 38 38 GLY C C 13 174.191 0.055 . 1 . . . . 38 G C . 16873 1 195 . 1 1 38 38 GLY CA C 13 46.617 0.122 . 1 . . . . 38 G CA . 16873 1 196 . 1 1 38 38 GLY N N 15 107.555 0.071 . 1 . . . . 38 G N . 16873 1 197 . 1 1 39 39 VAL C C 13 174.257 0.061 . 1 . . . . 39 V C . 16873 1 198 . 1 1 39 39 VAL CA C 13 62.042 0.087 . 1 . . . . 39 V CA . 16873 1 199 . 1 1 39 39 VAL CB C 13 32.369 0.085 . 1 . . . . 39 V CB . 16873 1 200 . 1 1 39 39 VAL CG1 C 13 22.396 0.045 . 2 . . . . 39 V CG1 . 16873 1 201 . 1 1 39 39 VAL CG2 C 13 21.400 0.053 . 2 . . . . 39 V CG2 . 16873 1 202 . 1 1 39 39 VAL N N 15 122.410 0.039 . 1 . . . . 39 V N . 16873 1 203 . 1 1 40 40 ASP C C 13 174.397 0.071 . 1 . . . . 40 D C . 16873 1 204 . 1 1 40 40 ASP CA C 13 52.147 0.086 . 1 . . . . 40 D CA . 16873 1 205 . 1 1 40 40 ASP CB C 13 41.956 0.200 . 1 . . . . 40 D CB . 16873 1 206 . 1 1 40 40 ASP N N 15 127.857 0.122 . 1 . . . . 40 D N . 16873 1 207 . 1 1 41 41 GLY C C 13 172.165 0.038 . 1 . . . . 41 G C . 16873 1 208 . 1 1 41 41 GLY CA C 13 45.653 0.165 . 1 . . . . 41 G CA . 16873 1 209 . 1 1 41 41 GLY N N 15 107.532 0.135 . 1 . . . . 41 G N . 16873 1 210 . 1 1 42 42 GLU C C 13 176.805 0.078 . 1 . . . . 42 E C . 16873 1 211 . 1 1 42 42 GLU CA C 13 54.745 0.113 . 1 . . . . 42 E CA . 16873 1 212 . 1 1 42 42 GLU CB C 13 30.222 0.050 . 1 . . . . 42 E CB . 16873 1 213 . 1 1 42 42 GLU CD C 13 178.377 0.107 . 1 . . . . 42 E CD . 16873 1 214 . 1 1 42 42 GLU CG C 13 33.142 0.079 . 1 . . . . 42 E CG . 16873 1 215 . 1 1 42 42 GLU N N 15 119.388 0.075 . 1 . . . . 42 E N . 16873 1 216 . 1 1 43 43 TRP C C 13 178.340 0.035 . 1 . . . . 43 W C . 16873 1 217 . 1 1 43 43 TRP CA C 13 57.570 0.122 . 1 . . . . 43 W CA . 16873 1 218 . 1 1 43 43 TRP CB C 13 33.259 0.041 . 1 . . . . 43 W CB . 16873 1 219 . 1 1 43 43 TRP N N 15 124.963 0.052 . 1 . . . . 43 W N . 16873 1 220 . 1 1 44 44 THR C C 13 174.185 0.066 . 1 . . . . 44 T C . 16873 1 221 . 1 1 44 44 THR CA C 13 60.309 0.074 . 1 . . . . 44 T CA . 16873 1 222 . 1 1 44 44 THR CB C 13 72.496 0.040 . 1 . . . . 44 T CB . 16873 1 223 . 1 1 44 44 THR CG2 C 13 21.549 0.077 . 1 . . . . 44 T CG . 16873 1 224 . 1 1 44 44 THR N N 15 111.404 0.061 . 1 . . . . 44 T N . 16873 1 225 . 1 1 45 45 TYR C C 13 172.732 0.068 . 1 . . . . 45 Y C . 16873 1 226 . 1 1 45 45 TYR CA C 13 57.542 0.120 . 1 . . . . 45 Y CA . 16873 1 227 . 1 1 45 45 TYR CB C 13 43.240 0.294 . 1 . . . . 45 Y CB . 16873 1 228 . 1 1 45 45 TYR N N 15 117.450 0.048 . 1 . . . . 45 Y N . 16873 1 229 . 1 1 46 46 ASP C C 13 175.738 0.093 . 1 . . . . 46 D C . 16873 1 230 . 1 1 46 46 ASP CA C 13 50.539 0.130 . 1 . . . . 46 D CA . 16873 1 231 . 1 1 46 46 ASP CB C 13 40.961 0.142 . 1 . . . . 46 D CB . 16873 1 232 . 1 1 46 46 ASP CG C 13 179.286 0.130 . 1 . . . . 46 D CG . 16873 1 233 . 1 1 46 46 ASP N N 15 126.600 0.054 . 1 . . . . 46 D N . 16873 1 234 . 1 1 47 47 ASP C C 13 177.096 0.081 . 1 . . . . 47 D C . 16873 1 235 . 1 1 47 47 ASP CA C 13 54.804 0.081 . 1 . . . . 47 D CA . 16873 1 236 . 1 1 47 47 ASP CB C 13 42.656 0.181 . 1 . . . . 47 D CB . 16873 1 237 . 1 1 47 47 ASP CG C 13 179.064 0.179 . 1 . . . . 47 D CG . 16873 1 238 . 1 1 47 47 ASP N N 15 122.536 0.062 . 1 . . . . 47 D N . 16873 1 239 . 1 1 48 48 ALA C C 13 178.947 0.055 . 1 . . . . 48 A C . 16873 1 240 . 1 1 48 48 ALA CA C 13 53.644 0.063 . 1 . . . . 48 A CA . 16873 1 241 . 1 1 48 48 ALA CB C 13 19.143 0.007 . 1 . . . . 48 A CB . 16873 1 242 . 1 1 48 48 ALA N N 15 118.027 0.091 . 1 . . . . 48 A N . 16873 1 243 . 1 1 49 49 THR C C 13 176.281 0.068 . 1 . . . . 49 T C . 16873 1 244 . 1 1 49 49 THR CA C 13 59.727 0.066 . 1 . . . . 49 T CA . 16873 1 245 . 1 1 49 49 THR CB C 13 69.806 0.077 . 1 . . . . 49 T CB . 16873 1 246 . 1 1 49 49 THR CG2 C 13 21.647 0.025 . 1 . . . . 49 T CG . 16873 1 247 . 1 1 49 49 THR N N 15 101.670 0.111 . 1 . . . . 49 T N . 16873 1 248 . 1 1 50 50 LYS C C 13 175.453 0.037 . 1 . . . . 50 K C . 16873 1 249 . 1 1 50 50 LYS CA C 13 55.632 0.151 . 1 . . . . 50 K CA . 16873 1 250 . 1 1 50 50 LYS CB C 13 27.903 0.076 . 1 . . . . 50 K CB . 16873 1 251 . 1 1 50 50 LYS CG C 13 24.539 0.012 . 1 . . . . 50 K CG . 16873 1 252 . 1 1 50 50 LYS N N 15 119.607 0.069 . 1 . . . . 50 K N . 16873 1 253 . 1 1 51 51 THR C C 13 174.468 0.050 . 1 . . . . 51 T C . 16873 1 254 . 1 1 51 51 THR CA C 13 62.475 0.066 . 1 . . . . 51 T CA . 16873 1 255 . 1 1 51 51 THR CB C 13 72.173 0.054 . 1 . . . . 51 T CB . 16873 1 256 . 1 1 51 51 THR CG2 C 13 20.907 0.019 . 1 . . . . 51 T CG . 16873 1 257 . 1 1 51 51 THR N N 15 111.441 0.024 . 1 . . . . 51 T N . 16873 1 258 . 1 1 52 52 PHE C C 13 175.674 0.058 . 1 . . . . 52 F C . 16873 1 259 . 1 1 52 52 PHE CA C 13 56.798 0.127 . 1 . . . . 52 F CA . 16873 1 260 . 1 1 52 52 PHE CB C 13 43.118 0.111 . 1 . . . . 52 F CB . 16873 1 261 . 1 1 52 52 PHE N N 15 130.750 0.065 . 1 . . . . 52 F N . 16873 1 262 . 1 1 53 53 THR C C 13 172.377 0.059 . 1 . . . . 53 T C . 16873 1 263 . 1 1 53 53 THR CA C 13 60.657 0.082 . 1 . . . . 53 T CA . 16873 1 264 . 1 1 53 53 THR CB C 13 20.600 0.000 . 1 . . . . 53 T CB . 16873 1 265 . 1 1 53 53 THR CG2 C 13 20.915 0.000 . 1 . . . . 53 T CG2 . 16873 1 266 . 1 1 53 53 THR N N 15 112.865 0.073 . 1 . . . . 53 T N . 16873 1 267 . 1 1 54 54 VAL C C 13 172.673 0.026 . 1 . . . . 54 V C . 16873 1 268 . 1 1 54 54 VAL CA C 13 58.057 0.071 . 1 . . . . 54 V CA . 16873 1 269 . 1 1 54 54 VAL CB C 13 32.423 0.090 . 1 . . . . 54 V CB . 16873 1 270 . 1 1 54 54 VAL CG1 C 13 21.734 0.036 . 2 . . . . 54 V CG1 . 16873 1 271 . 1 1 54 54 VAL CG2 C 13 19.766 0.062 . 2 . . . . 54 V CG2 . 16873 1 272 . 1 1 54 54 VAL N N 15 118.887 0.148 . 1 . . . . 54 V N . 16873 1 273 . 1 1 55 55 THR C C 13 173.818 0.039 . 1 . . . . 55 T C . 16873 1 274 . 1 1 55 55 THR CA C 13 60.943 0.095 . 1 . . . . 55 T CA . 16873 1 275 . 1 1 55 55 THR CB C 13 71.835 0.027 . 1 . . . . 55 T CB . 16873 1 276 . 1 1 55 55 THR CG2 C 13 21.811 0.033 . 1 . . . . 55 T CG . 16873 1 277 . 1 1 55 55 THR N N 15 122.832 0.029 . 1 . . . . 55 T N . 16873 1 278 . 1 1 56 56 GLU C C 13 179.266 0.061 . 1 . . . . 56 E C . 16873 1 279 . 1 1 56 56 GLU CA C 13 57.082 0.113 . 1 . . . . 56 E CA . 16873 1 280 . 1 1 56 56 GLU CB C 13 32.927 0.160 . 1 . . . . 56 E CB . 16873 1 281 . 1 1 56 56 GLU CD C 13 182.495 0.011 . 1 . . . . 56 E CD . 16873 1 282 . 1 1 56 56 GLU CG C 13 36.171 0.000 . 1 . . . . 56 E CG . 16873 1 283 . 1 1 56 56 GLU N N 15 130.518 0.071 . 1 . . . . 56 E N . 16873 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 16873 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 7 '2D 13C-13C' . . . 16873 2 8 '2D 13C-13C SPC5' . . . 16873 2 9 '2D 15N-(13CO)-13CX' . . . 16873 2 10 '2D 15N-(13CA)-13CX' . . . 16873 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16873 2 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 1 1 MET C C 13 171.283 0.046 . 1 . . . . 1 M C . 16873 2 2 . 1 1 1 1 MET CA C 13 55.328 0.051 . 1 . . . . 1 M CA . 16873 2 3 . 1 1 1 1 MET CB C 13 34.256 0.288 . 1 . . . . 1 M CB . 16873 2 4 . 1 1 1 1 MET CE C 13 16.530 0.004 . 1 . . . . 1 M CE . 16873 2 5 . 1 1 1 1 MET CG C 13 31.171 0.003 . 1 . . . . 1 M CG . 16873 2 6 . 1 1 1 1 MET N N 15 38.395 0.024 . 1 . . . . 1 M N* . 16873 2 7 . 1 1 2 2 GLN C C 13 175.452 0.072 . 1 . . . . 2 Q C . 16873 2 8 . 1 1 2 2 GLN CA C 13 55.206 0.051 . 1 . . . . 2 Q CA . 16873 2 9 . 1 1 2 2 GLN CB C 13 30.523 0.100 . 1 . . . . 2 Q CB . 16873 2 10 . 1 1 2 2 GLN CD C 13 179.502 0.038 . 1 . . . . 2 Q CD . 16873 2 11 . 1 1 2 2 GLN CG C 13 35.018 0.040 . 1 . . . . 2 Q CG . 16873 2 12 . 1 1 2 2 GLN N N 15 123.150 0.090 . 1 . . . . 2 Q N . 16873 2 13 . 1 1 3 3 TYR C C 13 175.403 0.093 . 1 . . . . 3 Y C . 16873 2 14 . 1 1 3 3 TYR CA C 13 56.976 0.029 . 1 . . . . 3 Y CA . 16873 2 15 . 1 1 3 3 TYR CB C 13 43.620 0.136 . 1 . . . . 3 Y CB . 16873 2 16 . 1 1 3 3 TYR N N 15 123.433 0.135 . 1 . . . . 3 Y N . 16873 2 17 . 1 1 5 5 LEU C C 13 174.423 0.000 . 1 . . . . 5 L C . 16873 2 18 . 1 1 5 5 LEU CA C 13 52.759 0.055 . 1 . . . . 5 L CA . 16873 2 19 . 1 1 5 5 LEU CB C 13 43.018 0.025 . 1 . . . . 5 L CB . 16873 2 20 . 1 1 5 5 LEU CD1 C 13 25.359 0.009 . 2 . . . . 5 L CD1 . 16873 2 21 . 1 1 5 5 LEU CD2 C 13 24.867 0.006 . 2 . . . . 5 L CD2 . 16873 2 22 . 1 1 5 5 LEU CG C 13 27.482 0.095 . 1 . . . . 5 L CG . 16873 2 23 . 1 1 6 6 ILE C C 13 175.439 0.000 . 1 . . . . 6 I C . 16873 2 24 . 1 1 6 6 ILE CA C 13 60.226 0.051 . 1 . . . . 6 I CA . 16873 2 25 . 1 1 6 6 ILE CB C 13 37.981 0.037 . 1 . . . . 6 I CB . 16873 2 26 . 1 1 6 6 ILE CD1 C 13 13.147 0.032 . 1 . . . . 6 I CD1 . 16873 2 27 . 1 1 6 6 ILE CG1 C 13 27.841 0.045 . 1 . . . . 6 I CG1 . 16873 2 28 . 1 1 6 6 ILE CG2 C 13 17.518 0.028 . 1 . . . . 6 I CG2 . 16873 2 29 . 1 1 6 6 ILE N N 15 126.619 0.021 . 1 . . . . 6 I N . 16873 2 30 . 1 1 7 7 LEU CA C 13 54.944 0.047 . 1 . . . . 7 L CA . 16873 2 31 . 1 1 7 7 LEU CB C 13 43.154 0.074 . 1 . . . . 7 L CB . 16873 2 32 . 1 1 7 7 LEU CD1 C 13 25.532 0.027 . 2 . . . . 7 L CD1 . 16873 2 33 . 1 1 7 7 LEU CG C 13 27.755 0.013 . 1 . . . . 7 L CG . 16873 2 34 . 1 1 8 8 ASN C C 13 176.207 0.083 . 1 . . . . 8 N C . 16873 2 35 . 1 1 8 8 ASN CA C 13 50.506 0.119 . 1 . . . . 8 N CA . 16873 2 36 . 1 1 8 8 ASN CB C 13 38.111 0.040 . 1 . . . . 8 N CB . 16873 2 37 . 1 1 8 8 ASN CG C 13 176.556 0.014 . 1 . . . . 8 N CG . 16873 2 38 . 1 1 8 8 ASN N N 15 126.399 0.122 . 1 . . . . 8 N N . 16873 2 39 . 1 1 9 9 GLY C C 13 173.035 0.064 . 1 . . . . 9 G C . 16873 2 40 . 1 1 9 9 GLY CA C 13 44.404 0.046 . 1 . . . . 9 G CA . 16873 2 41 . 1 1 9 9 GLY N N 15 109.191 0.112 . 1 . . . . 9 G N . 16873 2 42 . 1 1 10 10 LYS C C 13 179.140 0.000 . 1 . . . . 10 K C . 16873 2 43 . 1 1 10 10 LYS CA C 13 59.502 0.041 . 1 . . . . 10 K CA . 16873 2 44 . 1 1 10 10 LYS CB C 13 32.365 0.224 . 1 . . . . 10 K CB . 16873 2 45 . 1 1 10 10 LYS CE C 13 42.001 0.000 . 1 . . . . 10 K CE . 16873 2 46 . 1 1 10 10 LYS CG C 13 25.434 0.090 . 1 . . . . 10 K CG . 16873 2 47 . 1 1 10 10 LYS NZ N 15 33.048 0.042 . 1 . . . . 10 K NZ . 16873 2 48 . 1 1 11 11 THR C C 13 173.478 0.000 . 1 . . . . 11 T C . 16873 2 49 . 1 1 11 11 THR CA C 13 61.413 0.000 . 1 . . . . 11 T CA . 16873 2 50 . 1 1 11 11 THR CB C 13 69.513 0.040 . 1 . . . . 11 T CB . 16873 2 51 . 1 1 11 11 THR CG2 C 13 21.807 0.000 . 1 . . . . 11 T CG2 . 16873 2 52 . 1 1 12 12 LEU CA C 13 54.449 0.056 . 1 . . . . 12 L CA . 16873 2 53 . 1 1 12 12 LEU CB C 13 42.005 0.090 . 1 . . . . 12 L CB . 16873 2 54 . 1 1 12 12 LEU CD1 C 13 25.559 0.012 . 2 . . . . 12 L CD1 . 16873 2 55 . 1 1 12 12 LEU CD2 C 13 23.834 0.001 . 2 . . . . 12 L CD2 . 16873 2 56 . 1 1 12 12 LEU CG C 13 28.008 0.068 . 1 . . . . 12 L CG . 16873 2 57 . 1 1 12 12 LEU N N 15 128.064 0.000 . 1 . . . . 12 L N . 16873 2 58 . 1 1 13 13 LYS C C 13 175.744 0.035 . 1 . . . . 13 K C . 16873 2 59 . 1 1 13 13 LYS CA C 13 53.428 0.074 . 1 . . . . 13 K CA . 16873 2 60 . 1 1 13 13 LYS CB C 13 39.133 0.079 . 1 . . . . 13 K CB . 16873 2 61 . 1 1 13 13 LYS CD C 13 30.282 0.000 . 1 . . . . 13 K CD . 16873 2 62 . 1 1 13 13 LYS CE C 13 42.972 0.000 . 1 . . . . 13 K CE . 16873 2 63 . 1 1 13 13 LYS CG C 13 26.587 0.112 . 1 . . . . 13 K CG . 16873 2 64 . 1 1 13 13 LYS NZ N 15 30.943 0.033 . 1 . . . . 13 K NZ . 16873 2 65 . 1 1 14 14 GLY C C 13 171.046 0.023 . 1 . . . . 14 G C . 16873 2 66 . 1 1 14 14 GLY CA C 13 44.368 0.041 . 1 . . . . 14 G CA . 16873 2 67 . 1 1 14 14 GLY N N 15 105.373 0.063 . 1 . . . . 14 G N . 16873 2 68 . 1 1 15 15 GLU C C 13 172.454 0.049 . 1 . . . . 15 E C . 16873 2 69 . 1 1 15 15 GLU CA C 13 53.476 0.053 . 1 . . . . 15 E CA . 16873 2 70 . 1 1 15 15 GLU CB C 13 32.788 0.122 . 1 . . . . 15 E CB . 16873 2 71 . 1 1 15 15 GLU CD C 13 180.531 0.024 . 1 . . . . 15 E CD . 16873 2 72 . 1 1 15 15 GLU CG C 13 33.586 0.079 . 1 . . . . 15 E CG . 16873 2 73 . 1 1 15 15 GLU N N 15 122.176 0.083 . 1 . . . . 15 E N . 16873 2 74 . 1 1 16 16 THR C C 13 172.430 0.007 . 1 . . . . 16 T C . 16873 2 75 . 1 1 16 16 THR CA C 13 60.351 0.005 . 1 . . . . 16 T CA . 16873 2 76 . 1 1 16 16 THR CB C 13 69.493 0.001 . 1 . . . . 16 T CB . 16873 2 77 . 1 1 16 16 THR CG2 C 13 18.567 0.013 . 1 . . . . 16 T CG2 . 16873 2 78 . 1 1 16 16 THR N N 15 114.236 0.029 . 1 . . . . 16 T N . 16873 2 79 . 1 1 18 18 THR C C 13 171.799 0.000 . 1 . . . . 18 T C . 16873 2 80 . 1 1 18 18 THR CA C 13 61.820 0.050 . 1 . . . . 18 T CA . 16873 2 81 . 1 1 18 18 THR CB C 13 70.392 0.001 . 1 . . . . 18 T CB . 16873 2 82 . 1 1 18 18 THR CG2 C 13 18.267 0.003 . 1 . . . . 18 T CG2 . 16873 2 83 . 1 1 19 19 GLU C C 13 175.549 0.061 . 1 . . . . 19 E C . 16873 2 84 . 1 1 19 19 GLU CA C 13 54.456 0.129 . 1 . . . . 19 E CA . 16873 2 85 . 1 1 19 19 GLU CB C 13 30.249 0.084 . 1 . . . . 19 E CB . 16873 2 86 . 1 1 19 19 GLU CD C 13 181.361 0.083 . 1 . . . . 19 E CD . 16873 2 87 . 1 1 19 19 GLU CG C 13 34.605 0.020 . 1 . . . . 19 E CG . 16873 2 88 . 1 1 19 19 GLU N N 15 124.061 0.048 . 1 . . . . 19 E N . 16873 2 89 . 1 1 20 20 ALA C C 13 177.524 0.008 . 1 . . . . 20 A C . 16873 2 90 . 1 1 20 20 ALA CA C 13 50.959 0.056 . 1 . . . . 20 A CA . 16873 2 91 . 1 1 20 20 ALA CB C 13 23.152 0.022 . 1 . . . . 20 A CB . 16873 2 92 . 1 1 20 20 ALA N N 15 124.469 0.096 . 1 . . . . 20 A N . 16873 2 93 . 1 1 21 21 VAL C C 13 175.148 0.003 . 1 . . . . 21 V C . 16873 2 94 . 1 1 21 21 VAL CA C 13 63.489 0.097 . 1 . . . . 21 V CA . 16873 2 95 . 1 1 21 21 VAL CB C 13 32.294 0.029 . 1 . . . . 21 V CB . 16873 2 96 . 1 1 21 21 VAL CG1 C 13 21.731 0.000 . 2 . . . . 21 V CG1 . 16873 2 97 . 1 1 22 22 ASP C C 13 175.166 0.090 . 1 . . . . 22 D C . 16873 2 98 . 1 1 22 22 ASP CA C 13 52.270 0.059 . 1 . . . . 22 D CA . 16873 2 99 . 1 1 22 22 ASP CB C 13 42.331 0.067 . 1 . . . . 22 D CB . 16873 2 100 . 1 1 22 22 ASP CG C 13 179.778 0.020 . 1 . . . . 22 D CG . 16873 2 101 . 1 1 22 22 ASP N N 15 114.940 0.014 . 1 . . . . 22 D N . 16873 2 102 . 1 1 23 23 ALA C C 13 179.558 0.094 . 1 . . . . 23 A C . 16873 2 103 . 1 1 23 23 ALA CA C 13 54.509 0.123 . 1 . . . . 23 A CA . 16873 2 104 . 1 1 23 23 ALA CB C 13 18.178 0.093 . 1 . . . . 23 A CB . 16873 2 105 . 1 1 23 23 ALA N N 15 122.681 0.079 . 1 . . . . 23 A N . 16873 2 106 . 1 1 24 24 ALA C C 13 180.816 0.057 . 1 . . . . 24 A C . 16873 2 107 . 1 1 24 24 ALA CA C 13 54.877 0.137 . 1 . . . . 24 A CA . 16873 2 108 . 1 1 24 24 ALA CB C 13 18.083 0.063 . 1 . . . . 24 A CB . 16873 2 109 . 1 1 24 24 ALA N N 15 120.194 0.008 . 1 . . . . 24 A N . 16873 2 110 . 1 1 25 25 THR C C 13 176.129 0.000 . 1 . . . . 25 T C . 16873 2 111 . 1 1 25 25 THR CA C 13 67.079 0.162 . 1 . . . . 25 T CA . 16873 2 112 . 1 1 25 25 THR CB C 13 67.808 0.000 . 1 . . . . 25 T CB . 16873 2 113 . 1 1 25 25 THR CG2 C 13 21.711 0.013 . 1 . . . . 25 T CG2 . 16873 2 114 . 1 1 26 26 ALA CA C 13 54.968 0.006 . 1 . . . . 26 A CA . 16873 2 115 . 1 1 26 26 ALA CB C 13 17.431 0.006 . 1 . . . . 26 A CB . 16873 2 116 . 1 1 26 26 ALA N N 15 123.330 0.000 . 1 . . . . 26 A N . 16873 2 117 . 1 1 27 27 GLU C C 13 177.476 0.029 . 1 . . . . 27 E C . 16873 2 118 . 1 1 27 27 GLU CA C 13 59.327 0.073 . 1 . . . . 27 E CA . 16873 2 119 . 1 1 27 27 GLU CB C 13 27.876 0.032 . 1 . . . . 27 E CB . 16873 2 120 . 1 1 27 27 GLU CD C 13 178.942 0.059 . 1 . . . . 27 E CD . 16873 2 121 . 1 1 27 27 GLU CG C 13 33.687 0.081 . 1 . . . . 27 E CG . 16873 2 122 . 1 1 27 27 GLU N N 15 115.873 0.037 . 1 . . . . 27 E N . 16873 2 123 . 1 1 28 28 LYS C C 13 179.625 0.000 . 1 . . . . 28 K C . 16873 2 124 . 1 1 28 28 LYS CA C 13 59.533 0.052 . 1 . . . . 28 K CA . 16873 2 125 . 1 1 28 28 LYS CB C 13 32.346 0.168 . 1 . . . . 28 K CB . 16873 2 126 . 1 1 28 28 LYS CE C 13 42.127 0.000 . 1 . . . . 28 K CE . 16873 2 127 . 1 1 28 28 LYS CG C 13 26.109 0.102 . 1 . . . . 28 K CG . 16873 2 128 . 1 1 28 28 LYS N N 15 117.963 0.037 . 1 . . . . 28 K N . 16873 2 129 . 1 1 28 28 LYS NZ N 15 32.714 0.000 . 1 . . . . 28 K NZ . 16873 2 130 . 1 1 29 29 VAL C C 13 179.520 0.000 . 1 . . . . 29 V C . 16873 2 131 . 1 1 29 29 VAL CA C 13 66.246 0.038 . 1 . . . . 29 V CA . 16873 2 132 . 1 1 29 29 VAL CB C 13 31.804 0.021 . 1 . . . . 29 V CB . 16873 2 133 . 1 1 29 29 VAL CG1 C 13 22.380 0.003 . 2 . . . . 29 V CG1 . 16873 2 134 . 1 1 29 29 VAL CG2 C 13 20.922 0.000 . 2 . . . . 29 V CG2 . 16873 2 135 . 1 1 30 30 PHE CA C 13 57.543 0.061 . 1 . . . . 30 F CA . 16873 2 136 . 1 1 30 30 PHE CB C 13 37.639 0.078 . 1 . . . . 30 F CB . 16873 2 137 . 1 1 31 31 LYS C C 13 180.407 0.000 . 1 . . . . 31 K C . 16873 2 138 . 1 1 31 31 LYS CA C 13 60.125 0.067 . 1 . . . . 31 K CA . 16873 2 139 . 1 1 31 31 LYS CB C 13 32.156 0.027 . 1 . . . . 31 K CB . 16873 2 140 . 1 1 31 31 LYS CD C 13 25.715 0.011 . 1 . . . . 31 K CD . 16873 2 141 . 1 1 31 31 LYS CE C 13 41.206 0.000 . 1 . . . . 31 K CE . 16873 2 142 . 1 1 31 31 LYS CG C 13 27.840 0.027 . 1 . . . . 31 K CG . 16873 2 143 . 1 1 31 31 LYS NZ N 15 32.712 0.044 . 1 . . . . 31 K NZ . 16873 2 144 . 1 1 32 32 GLN C C 13 177.484 0.066 . 1 . . . . 32 Q C . 16873 2 145 . 1 1 32 32 GLN CA C 13 59.077 0.064 . 1 . . . . 32 Q CA . 16873 2 146 . 1 1 32 32 GLN CB C 13 28.915 0.075 . 1 . . . . 32 Q CB . 16873 2 147 . 1 1 32 32 GLN CD C 13 180.133 0.055 . 1 . . . . 32 Q CD . 16873 2 148 . 1 1 32 32 GLN CG C 13 34.316 0.070 . 1 . . . . 32 Q CG . 16873 2 149 . 1 1 32 32 GLN N N 15 120.105 0.052 . 1 . . . . 32 Q N . 16873 2 150 . 1 1 33 33 TYR C C 13 178.529 0.048 . 1 . . . . 33 Y C . 16873 2 151 . 1 1 33 33 TYR CA C 13 61.603 0.019 . 1 . . . . 33 Y CA . 16873 2 152 . 1 1 33 33 TYR CB C 13 42.324 0.205 . 1 . . . . 33 Y CB . 16873 2 153 . 1 1 33 33 TYR N N 15 120.544 0.128 . 1 . . . . 33 Y N . 16873 2 154 . 1 1 34 34 ALA C C 13 179.784 0.000 . 1 . . . . 34 A C . 16873 2 155 . 1 1 34 34 ALA CA C 13 55.944 0.021 . 1 . . . . 34 A CA . 16873 2 156 . 1 1 34 34 ALA CB C 13 17.733 0.053 . 1 . . . . 34 A CB . 16873 2 157 . 1 1 34 34 ALA N N 15 121.466 0.042 . 1 . . . . 34 A N . 16873 2 158 . 1 1 35 35 ASN C C 13 178.204 0.069 . 1 . . . . 35 N C . 16873 2 159 . 1 1 35 35 ASN CA C 13 57.616 0.048 . 1 . . . . 35 N CA . 16873 2 160 . 1 1 35 35 ASN CB C 13 40.021 0.046 . 1 . . . . 35 N CB . 16873 2 161 . 1 1 35 35 ASN CG C 13 176.918 0.063 . 1 . . . . 35 N CG . 16873 2 162 . 1 1 35 35 ASN N N 15 117.399 0.039 . 1 . . . . 35 N N . 16873 2 163 . 1 1 36 36 ASP CA C 13 55.000 0.040 . 1 . . . . 36 D CA . 16873 2 164 . 1 1 36 36 ASP CB C 13 36.993 0.066 . 1 . . . . 36 D CB . 16873 2 165 . 1 1 36 36 ASP CG C 13 175.628 0.080 . 1 . . . . 36 D CG . 16873 2 166 . 1 1 36 36 ASP N N 15 116.274 0.072 . 1 . . . . 36 D N . 16873 2 167 . 1 1 37 37 ASN C C 13 174.413 0.076 . 1 . . . . 37 N C . 16873 2 168 . 1 1 37 37 ASN CA C 13 53.250 0.038 . 1 . . . . 37 N CA . 16873 2 169 . 1 1 37 37 ASN CB C 13 40.262 0.057 . 1 . . . . 37 N CB . 16873 2 170 . 1 1 37 37 ASN CG C 13 177.476 0.094 . 1 . . . . 37 N CG . 16873 2 171 . 1 1 37 37 ASN N N 15 114.999 0.034 . 1 . . . . 37 N N . 16873 2 172 . 1 1 38 38 GLY C C 13 174.102 0.039 . 1 . . . . 38 G C . 16873 2 173 . 1 1 38 38 GLY CA C 13 46.519 0.022 . 1 . . . . 38 G CA . 16873 2 174 . 1 1 38 38 GLY N N 15 107.417 0.035 . 1 . . . . 38 G N . 16873 2 175 . 1 1 39 39 VAL CA C 13 61.877 0.066 . 1 . . . . 39 V CA . 16873 2 176 . 1 1 39 39 VAL CB C 13 32.238 0.008 . 1 . . . . 39 V CB . 16873 2 177 . 1 1 40 40 ASP C C 13 174.806 0.148 . 1 . . . . 40 D C . 16873 2 178 . 1 1 40 40 ASP CA C 13 52.172 0.014 . 1 . . . . 40 D CA . 16873 2 179 . 1 1 40 40 ASP CG C 13 178.770 0.000 . 1 . . . . 40 D CG . 16873 2 180 . 1 1 40 40 ASP N N 15 129.022 0.002 . 1 . . . . 40 D N . 16873 2 181 . 1 1 41 41 GLY C C 13 172.221 0.060 . 1 . . . . 41 G C . 16873 2 182 . 1 1 41 41 GLY CA C 13 45.340 0.023 . 1 . . . . 41 G CA . 16873 2 183 . 1 1 41 41 GLY N N 15 107.583 0.164 . 1 . . . . 41 G N . 16873 2 184 . 1 1 42 42 GLU C C 13 176.857 0.149 . 1 . . . . 42 E C . 16873 2 185 . 1 1 42 42 GLU CA C 13 54.657 0.067 . 1 . . . . 42 E CA . 16873 2 186 . 1 1 42 42 GLU CB C 13 30.307 0.018 . 1 . . . . 42 E CB . 16873 2 187 . 1 1 42 42 GLU CD C 13 178.822 0.102 . 1 . . . . 42 E CD . 16873 2 188 . 1 1 42 42 GLU CG C 13 33.397 0.017 . 1 . . . . 42 E CG . 16873 2 189 . 1 1 42 42 GLU N N 15 118.931 0.067 . 1 . . . . 42 E N . 16873 2 190 . 1 1 43 43 TRP C C 13 178.450 0.037 . 1 . . . . 43 W C . 16873 2 191 . 1 1 43 43 TRP CA C 13 57.436 0.089 . 1 . . . . 43 W CA . 16873 2 192 . 1 1 43 43 TRP CB C 13 33.279 0.048 . 1 . . . . 43 W CB . 16873 2 193 . 1 1 43 43 TRP N N 15 125.083 0.045 . 1 . . . . 43 W N . 16873 2 194 . 1 1 44 44 THR CB C 13 72.141 0.000 . 1 . . . . 44 T CB . 16873 2 195 . 1 1 44 44 THR CG2 C 13 20.920 0.000 . 1 . . . . 44 T CG2 . 16873 2 196 . 1 1 46 46 ASP C C 13 175.885 0.318 . 1 . . . . 46 D C . 16873 2 197 . 1 1 46 46 ASP CA C 13 50.619 0.084 . 1 . . . . 46 D CA . 16873 2 198 . 1 1 46 46 ASP CB C 13 41.685 0.046 . 1 . . . . 46 D CB . 16873 2 199 . 1 1 46 46 ASP CG C 13 179.619 0.046 . 1 . . . . 46 D CG . 16873 2 200 . 1 1 46 46 ASP N N 15 126.350 0.024 . 1 . . . . 46 D N . 16873 2 201 . 1 1 47 47 ASP C C 13 177.231 0.127 . 1 . . . . 47 D C . 16873 2 202 . 1 1 47 47 ASP CA C 13 54.790 0.089 . 1 . . . . 47 D CA . 16873 2 203 . 1 1 47 47 ASP CB C 13 42.639 0.099 . 1 . . . . 47 D CB . 16873 2 204 . 1 1 47 47 ASP CG C 13 179.272 0.095 . 1 . . . . 47 D CG . 16873 2 205 . 1 1 47 47 ASP N N 15 122.570 0.069 . 1 . . . . 47 D N . 16873 2 206 . 1 1 48 48 ALA C C 13 179.056 0.000 . 1 . . . . 48 A C . 16873 2 207 . 1 1 48 48 ALA CA C 13 53.702 0.014 . 1 . . . . 48 A CA . 16873 2 208 . 1 1 48 48 ALA CB C 13 19.122 0.018 . 1 . . . . 48 A CB . 16873 2 209 . 1 1 48 48 ALA N N 15 118.061 0.075 . 1 . . . . 48 A N . 16873 2 210 . 1 1 49 49 THR C C 13 176.342 0.000 . 1 . . . . 49 T C . 16873 2 211 . 1 1 49 49 THR CA C 13 59.511 0.000 . 1 . . . . 49 T CA . 16873 2 212 . 1 1 49 49 THR CB C 13 69.962 0.000 . 1 . . . . 49 T CB . 16873 2 213 . 1 1 49 49 THR CG2 C 13 21.569 0.000 . 1 . . . . 49 T CG2 . 16873 2 214 . 1 1 50 50 LYS CA C 13 55.419 0.053 . 1 . . . . 50 K CA . 16873 2 215 . 1 1 50 50 LYS CB C 13 27.686 0.140 . 1 . . . . 50 K CB . 16873 2 216 . 1 1 50 50 LYS CE C 13 43.731 0.000 . 1 . . . . 50 K CE . 16873 2 217 . 1 1 50 50 LYS CG C 13 24.301 0.079 . 1 . . . . 50 K CG . 16873 2 218 . 1 1 50 50 LYS NZ N 15 34.034 0.013 . 1 . . . . 50 K NZ* . 16873 2 219 . 1 1 51 51 THR CA C 13 62.482 0.061 . 1 . . . . 51 T CA . 16873 2 220 . 1 1 51 51 THR CB C 13 72.257 0.030 . 1 . . . . 51 T CB . 16873 2 221 . 1 1 51 51 THR CG2 C 13 21.032 0.182 . 1 . . . . 51 T CG2 . 16873 2 222 . 1 1 52 52 PHE C C 13 175.654 0.100 . 1 . . . . 52 F C . 16873 2 223 . 1 1 52 52 PHE CA C 13 56.786 0.045 . 1 . . . . 52 F CA . 16873 2 224 . 1 1 52 52 PHE CB C 13 42.907 0.013 . 1 . . . . 52 F CB . 16873 2 225 . 1 1 52 52 PHE N N 15 130.573 0.033 . 1 . . . . 52 F N . 16873 2 226 . 1 1 54 54 VAL C C 13 172.425 0.041 . 1 . . . . 54 V C . 16873 2 227 . 1 1 54 54 VAL CA C 13 58.089 0.070 . 1 . . . . 54 V CA . 16873 2 228 . 1 1 54 54 VAL CB C 13 32.381 0.062 . 1 . . . . 54 V CB . 16873 2 229 . 1 1 54 54 VAL CG1 C 13 21.709 0.012 . 2 . . . . 54 V CG1 . 16873 2 230 . 1 1 54 54 VAL CG2 C 13 19.686 0.011 . 2 . . . . 54 V CG2 . 16873 2 231 . 1 1 55 55 THR CA C 13 60.913 0.000 . 1 . . . . 55 T CA . 16873 2 232 . 1 1 55 55 THR CB C 13 71.971 0.000 . 1 . . . . 55 T CB . 16873 2 233 . 1 1 56 56 GLU C C 13 179.619 0.040 . 1 . . . . 56 E C . 16873 2 234 . 1 1 56 56 GLU CA C 13 57.502 0.163 . 1 . . . . 56 E CA . 16873 2 235 . 1 1 56 56 GLU CB C 13 32.975 0.306 . 1 . . . . 56 E CB . 16873 2 236 . 1 1 56 56 GLU CD C 13 182.813 0.079 . 1 . . . . 56 E CD . 16873 2 237 . 1 1 56 56 GLU CG C 13 37.581 0.137 . 1 . . . . 56 E CG . 16873 2 238 . 1 1 56 56 GLU N N 15 131.063 0.054 . 1 . . . . 56 E N . 16873 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 16873 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 11 '2D 13C-13C' . . . 16873 3 12 '2D 13C-13C SPC5' . . . 16873 3 13 '2D 15N-(13CO)-13CX' . . . 16873 3 14 '2D 15N-(13CA)-13CX' . . . 16873 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16873 3 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 1 1 MET C C 13 171.177 0.000 . 1 . . . . 1 M C . 16873 3 2 . 1 1 1 1 MET CA C 13 54.320 0.025 . 1 . . . . 1 M CA . 16873 3 3 . 1 1 1 1 MET CB C 13 32.393 0.116 . 1 . . . . 1 M CB . 16873 3 4 . 1 1 1 1 MET CG C 13 30.034 0.013 . 1 . . . . 1 M CG . 16873 3 5 . 1 1 2 2 GLN C C 13 175.136 0.099 . 1 . . . . 2 Q C . 16873 3 6 . 1 1 2 2 GLN CA C 13 55.827 0.077 . 1 . . . . 2 Q CA . 16873 3 7 . 1 1 2 2 GLN CB C 13 30.505 0.072 . 1 . . . . 2 Q CB . 16873 3 8 . 1 1 2 2 GLN CD C 13 180.281 0.058 . 1 . . . . 2 Q CD . 16873 3 9 . 1 1 2 2 GLN CG C 13 35.400 0.074 . 1 . . . . 2 Q CG . 16873 3 10 . 1 1 2 2 GLN N N 15 125.355 0.051 . 1 . . . . 2 Q N . 16873 3 11 . 1 1 3 3 TYR CA C 13 57.103 0.000 . 1 . . . . 3 Y CA . 16873 3 12 . 1 1 3 3 TYR N N 15 123.653 0.111 . 1 . . . . 3 Y N . 16873 3 13 . 1 1 4 4 LYS CA C 13 54.940 0.000 . 1 . . . . 4 K CA . 16873 3 14 . 1 1 4 4 LYS CB C 13 36.402 0.007 . 1 . . . . 4 K CB . 16873 3 15 . 1 1 4 4 LYS N N 15 122.968 0.000 . 1 . . . . 4 K N . 16873 3 16 . 1 1 5 5 LEU CA C 13 52.800 0.072 . 1 . . . . 5 L CA . 16873 3 17 . 1 1 5 5 LEU CB C 13 42.305 0.084 . 1 . . . . 5 L CB . 16873 3 18 . 1 1 5 5 LEU CG C 13 27.271 0.000 . 1 . . . . 5 L CG . 16873 3 19 . 1 1 6 6 ILE CA C 13 59.789 0.154 . 1 . . . . 6 I CA . 16873 3 20 . 1 1 6 6 ILE CB C 13 37.699 0.063 . 1 . . . . 6 I CB . 16873 3 21 . 1 1 6 6 ILE CG2 C 13 17.563 0.057 . 1 . . . . 6 I CG2 . 16873 3 22 . 1 1 6 6 ILE N N 15 126.063 0.016 . 1 . . . . 6 I N . 16873 3 23 . 1 1 7 7 LEU CA C 13 55.049 0.298 . 1 . . . . 7 L CA . 16873 3 24 . 1 1 7 7 LEU CB C 13 42.854 0.000 . 1 . . . . 7 L CB . 16873 3 25 . 1 1 7 7 LEU CG C 13 27.691 0.045 . 1 . . . . 7 L CG . 16873 3 26 . 1 1 8 8 ASN C C 13 176.055 0.212 . 1 . . . . 8 N C . 16873 3 27 . 1 1 8 8 ASN CA C 13 50.550 0.087 . 1 . . . . 8 N CA . 16873 3 28 . 1 1 8 8 ASN CB C 13 38.205 0.092 . 1 . . . . 8 N CB . 16873 3 29 . 1 1 8 8 ASN CG C 13 176.420 0.069 . 1 . . . . 8 N CG . 16873 3 30 . 1 1 8 8 ASN N N 15 124.859 0.057 . 1 . . . . 8 N N . 16873 3 31 . 1 1 9 9 GLY CA C 13 44.607 0.023 . 1 . . . . 9 G CA . 16873 3 32 . 1 1 9 9 GLY N N 15 109.594 0.029 . 1 . . . . 9 G N . 16873 3 33 . 1 1 10 10 LYS CA C 13 59.100 0.009 . 1 . . . . 10 K CA . 16873 3 34 . 1 1 10 10 LYS CB C 13 32.679 0.000 . 1 . . . . 10 K CB . 16873 3 35 . 1 1 10 10 LYS CG C 13 25.812 0.092 . 1 . . . . 10 K CG . 16873 3 36 . 1 1 10 10 LYS N N 15 120.780 0.049 . 1 . . . . 10 K N . 16873 3 37 . 1 1 11 11 THR CA C 13 61.892 0.002 . 1 . . . . 11 T CA . 16873 3 38 . 1 1 11 11 THR CB C 13 69.700 0.031 . 1 . . . . 11 T CB . 16873 3 39 . 1 1 11 11 THR CG2 C 13 22.832 0.000 . 1 . . . . 11 T CG2 . 16873 3 40 . 1 1 11 11 THR N N 15 106.574 0.032 . 1 . . . . 11 T N . 16873 3 41 . 1 1 12 12 LEU C C 13 173.562 0.012 . 1 . . . . 12 L C . 16873 3 42 . 1 1 12 12 LEU CA C 13 54.517 0.297 . 1 . . . . 12 L CA . 16873 3 43 . 1 1 12 12 LEU CB C 13 42.898 0.184 . 1 . . . . 12 L CB . 16873 3 44 . 1 1 12 12 LEU CG C 13 27.858 0.048 . 1 . . . . 12 L CG . 16873 3 45 . 1 1 12 12 LEU N N 15 127.272 0.080 . 1 . . . . 12 L N . 16873 3 46 . 1 1 13 13 LYS CA C 13 53.263 0.040 . 1 . . . . 13 K CA . 16873 3 47 . 1 1 13 13 LYS CB C 13 38.951 0.116 . 1 . . . . 13 K CB . 16873 3 48 . 1 1 13 13 LYS CG C 13 26.189 0.000 . 1 . . . . 13 K CG . 16873 3 49 . 1 1 13 13 LYS N N 15 123.051 0.009 . 1 . . . . 13 K N . 16873 3 50 . 1 1 14 14 GLY CA C 13 45.002 0.018 . 1 . . . . 14 G CA . 16873 3 51 . 1 1 14 14 GLY N N 15 105.584 0.032 . 1 . . . . 14 G N . 16873 3 52 . 1 1 15 15 GLU C C 13 174.018 0.082 . 1 . . . . 15 E C . 16873 3 53 . 1 1 15 15 GLU CA C 13 53.672 0.087 . 1 . . . . 15 E CA . 16873 3 54 . 1 1 15 15 GLU CB C 13 33.444 0.095 . 1 . . . . 15 E CB . 16873 3 55 . 1 1 15 15 GLU CD C 13 181.268 0.096 . 1 . . . . 15 E CD . 16873 3 56 . 1 1 15 15 GLU CG C 13 34.409 0.096 . 1 . . . . 15 E CG . 16873 3 57 . 1 1 15 15 GLU N N 15 121.282 0.057 . 1 . . . . 15 E N . 16873 3 58 . 1 1 16 16 THR CA C 13 59.797 0.000 . 1 . . . . 16 T CA . 16873 3 59 . 1 1 16 16 THR CG2 C 13 19.933 0.000 . 1 . . . . 16 T CG2 . 16873 3 60 . 1 1 16 16 THR N N 15 115.851 0.089 . 1 . . . . 16 T N . 16873 3 61 . 1 1 18 18 THR CA C 13 61.324 0.000 . 1 . . . . 18 T CA . 16873 3 62 . 1 1 18 18 THR CB C 13 70.824 0.000 . 1 . . . . 18 T CB . 16873 3 63 . 1 1 18 18 THR CG2 C 13 18.604 0.000 . 1 . . . . 18 T CG2 . 16873 3 64 . 1 1 19 19 GLU C C 13 175.747 0.056 . 1 . . . . 19 E C . 16873 3 65 . 1 1 19 19 GLU CA C 13 54.188 0.072 . 1 . . . . 19 E CA . 16873 3 66 . 1 1 19 19 GLU CB C 13 30.211 0.102 . 1 . . . . 19 E CB . 16873 3 67 . 1 1 19 19 GLU CD C 13 181.883 0.025 . 1 . . . . 19 E CD . 16873 3 68 . 1 1 19 19 GLU CG C 13 35.244 0.054 . 1 . . . . 19 E CG . 16873 3 69 . 1 1 19 19 GLU N N 15 125.090 0.059 . 1 . . . . 19 E N . 16873 3 70 . 1 1 20 20 ALA C C 13 177.652 0.000 . 1 . . . . 20 A C . 16873 3 71 . 1 1 20 20 ALA CA C 13 50.607 0.109 . 1 . . . . 20 A CA . 16873 3 72 . 1 1 20 20 ALA CB C 13 23.680 0.059 . 1 . . . . 20 A CB . 16873 3 73 . 1 1 20 20 ALA N N 15 125.261 0.117 . 1 . . . . 20 A N . 16873 3 74 . 1 1 21 21 VAL CA C 13 63.412 0.067 . 1 . . . . 21 V CA . 16873 3 75 . 1 1 21 21 VAL CB C 13 32.077 0.000 . 1 . . . . 21 V CB . 16873 3 76 . 1 1 21 21 VAL N N 15 116.881 0.114 . 1 . . . . 21 V N . 16873 3 77 . 1 1 22 22 ASP C C 13 175.050 0.071 . 1 . . . . 22 D C . 16873 3 78 . 1 1 22 22 ASP CA C 13 52.293 0.074 . 1 . . . . 22 D CA . 16873 3 79 . 1 1 22 22 ASP CB C 13 42.090 0.092 . 1 . . . . 22 D CB . 16873 3 80 . 1 1 22 22 ASP CG C 13 179.895 0.091 . 1 . . . . 22 D CG . 16873 3 81 . 1 1 22 22 ASP N N 15 115.657 0.071 . 1 . . . . 22 D N . 16873 3 82 . 1 1 23 23 ALA CA C 13 54.420 0.124 . 1 . . . . 23 A CA . 16873 3 83 . 1 1 23 23 ALA CB C 13 18.159 0.054 . 1 . . . . 23 A CB . 16873 3 84 . 1 1 23 23 ALA N N 15 122.995 0.155 . 1 . . . . 23 A N . 16873 3 85 . 1 1 24 24 ALA C C 13 181.371 0.000 . 1 . . . . 24 A C . 16873 3 86 . 1 1 24 24 ALA CA C 13 54.583 0.120 . 1 . . . . 24 A CA . 16873 3 87 . 1 1 24 24 ALA CB C 13 18.185 0.088 . 1 . . . . 24 A CB . 16873 3 88 . 1 1 24 24 ALA N N 15 120.622 0.023 . 1 . . . . 24 A N . 16873 3 89 . 1 1 25 25 THR CA C 13 67.271 0.226 . 1 . . . . 25 T CA . 16873 3 90 . 1 1 25 25 THR CB C 13 67.849 0.105 . 1 . . . . 25 T CB . 16873 3 91 . 1 1 25 25 THR CG2 C 13 21.306 0.081 . 1 . . . . 25 T CG2 . 16873 3 92 . 1 1 25 25 THR N N 15 117.057 0.005 . 1 . . . . 25 T N . 16873 3 93 . 1 1 26 26 ALA CA C 13 55.034 0.071 . 1 . . . . 26 A CA . 16873 3 94 . 1 1 26 26 ALA CB C 13 17.561 0.079 . 1 . . . . 26 A CB . 16873 3 95 . 1 1 26 26 ALA N N 15 123.841 0.035 . 1 . . . . 26 A N . 16873 3 96 . 1 1 27 27 GLU C C 13 177.807 0.065 . 1 . . . . 27 E C . 16873 3 97 . 1 1 27 27 GLU CA C 13 58.933 0.091 . 1 . . . . 27 E CA . 16873 3 98 . 1 1 27 27 GLU CB C 13 29.053 0.081 . 1 . . . . 27 E CB . 16873 3 99 . 1 1 27 27 GLU CD C 13 181.593 0.041 . 1 . . . . 27 E CD . 16873 3 100 . 1 1 27 27 GLU CG C 13 35.393 0.082 . 1 . . . . 27 E CG . 16873 3 101 . 1 1 27 27 GLU N N 15 116.188 0.025 . 1 . . . . 27 E N . 16873 3 102 . 1 1 28 28 LYS C C 13 178.998 0.000 . 1 . . . . 28 K C . 16873 3 103 . 1 1 28 28 LYS CA C 13 60.050 0.297 . 1 . . . . 28 K CA . 16873 3 104 . 1 1 28 28 LYS CB C 13 32.750 0.114 . 1 . . . . 28 K CB . 16873 3 105 . 1 1 28 28 LYS CG C 13 27.184 0.303 . 1 . . . . 28 K CG . 16873 3 106 . 1 1 28 28 LYS N N 15 117.232 0.080 . 1 . . . . 28 K N . 16873 3 107 . 1 1 29 29 VAL CA C 13 66.300 0.081 . 1 . . . . 29 V CA . 16873 3 108 . 1 1 29 29 VAL CB C 13 31.918 0.062 . 1 . . . . 29 V CB . 16873 3 109 . 1 1 29 29 VAL CG1 C 13 22.273 0.098 . 2 . . . . 29 V CG1 . 16873 3 110 . 1 1 29 29 VAL CG2 C 13 21.050 0.047 . 2 . . . . 29 V CG2 . 16873 3 111 . 1 1 29 29 VAL N N 15 119.022 0.028 . 1 . . . . 29 V N . 16873 3 112 . 1 1 30 30 PHE C C 13 178.774 0.000 . 1 . . . . 30 F C . 16873 3 113 . 1 1 30 30 PHE CA C 13 57.412 0.088 . 1 . . . . 30 F CA . 16873 3 114 . 1 1 30 30 PHE CB C 13 37.544 0.041 . 1 . . . . 30 F CB . 16873 3 115 . 1 1 30 30 PHE N N 15 118.349 0.000 . 1 . . . . 30 F N . 16873 3 116 . 1 1 31 31 LYS CA C 13 60.112 0.054 . 1 . . . . 31 K CA . 16873 3 117 . 1 1 31 31 LYS CB C 13 31.593 0.100 . 1 . . . . 31 K CB . 16873 3 118 . 1 1 31 31 LYS CG C 13 27.335 0.000 . 1 . . . . 31 K CG . 16873 3 119 . 1 1 31 31 LYS N N 15 120.467 0.000 . 1 . . . . 31 K N . 16873 3 120 . 1 1 32 32 GLN C C 13 177.660 0.107 . 1 . . . . 32 Q C . 16873 3 121 . 1 1 32 32 GLN CA C 13 58.899 0.043 . 1 . . . . 32 Q CA . 16873 3 122 . 1 1 32 32 GLN CB C 13 28.844 0.097 . 1 . . . . 32 Q CB . 16873 3 123 . 1 1 32 32 GLN CD C 13 179.742 0.089 . 1 . . . . 32 Q CD . 16873 3 124 . 1 1 32 32 GLN CG C 13 34.036 0.079 . 1 . . . . 32 Q CG . 16873 3 125 . 1 1 32 32 GLN N N 15 121.114 0.064 . 1 . . . . 32 Q N . 16873 3 126 . 1 1 33 33 TYR N N 15 120.717 0.086 . 1 . . . . 33 Y N . 16873 3 127 . 1 1 34 34 ALA CA C 13 56.020 0.021 . 1 . . . . 34 A CA . 16873 3 128 . 1 1 34 34 ALA CB C 13 18.006 0.065 . 1 . . . . 34 A CB . 16873 3 129 . 1 1 35 35 ASN C C 13 179.445 0.046 . 1 . . . . 35 N C . 16873 3 130 . 1 1 35 35 ASN CA C 13 57.079 0.054 . 1 . . . . 35 N CA . 16873 3 131 . 1 1 35 35 ASN CB C 13 39.435 0.094 . 1 . . . . 35 N CB . 16873 3 132 . 1 1 35 35 ASN CG C 13 175.975 0.045 . 1 . . . . 35 N CG . 16873 3 133 . 1 1 35 35 ASN N N 15 117.987 0.043 . 1 . . . . 35 N N . 16873 3 134 . 1 1 36 36 ASP C C 13 176.068 0.074 . 1 . . . . 36 D C . 16873 3 135 . 1 1 36 36 ASP CA C 13 55.816 0.096 . 1 . . . . 36 D CA . 16873 3 136 . 1 1 36 36 ASP CB C 13 38.225 0.090 . 1 . . . . 36 D CB . 16873 3 137 . 1 1 36 36 ASP CG C 13 177.625 0.085 . 1 . . . . 36 D CG . 16873 3 138 . 1 1 36 36 ASP N N 15 120.940 0.028 . 1 . . . . 36 D N . 16873 3 139 . 1 1 37 37 ASN C C 13 174.127 0.018 . 1 . . . . 37 N C . 16873 3 140 . 1 1 37 37 ASN CA C 13 53.418 0.051 . 1 . . . . 37 N CA . 16873 3 141 . 1 1 37 37 ASN CB C 13 40.191 0.085 . 1 . . . . 37 N CB . 16873 3 142 . 1 1 37 37 ASN CG C 13 176.694 0.081 . 1 . . . . 37 N CG . 16873 3 143 . 1 1 37 37 ASN N N 15 114.713 0.030 . 1 . . . . 37 N N . 16873 3 144 . 1 1 38 38 GLY CA C 13 46.846 0.041 . 1 . . . . 38 G CA . 16873 3 145 . 1 1 38 38 GLY N N 15 108.289 0.040 . 1 . . . . 38 G N . 16873 3 146 . 1 1 39 39 VAL CA C 13 61.623 0.079 . 1 . . . . 39 V CA . 16873 3 147 . 1 1 39 39 VAL CB C 13 31.784 0.124 . 1 . . . . 39 V CB . 16873 3 148 . 1 1 39 39 VAL CG1 C 13 22.030 0.000 . 2 . . . . 39 V CG1 . 16873 3 149 . 1 1 39 39 VAL N N 15 121.590 0.027 . 1 . . . . 39 V N . 16873 3 150 . 1 1 40 40 ASP C C 13 174.829 0.073 . 1 . . . . 40 D C . 16873 3 151 . 1 1 40 40 ASP CA C 13 52.404 0.096 . 1 . . . . 40 D CA . 16873 3 152 . 1 1 40 40 ASP CB C 13 41.132 0.092 . 1 . . . . 40 D CB . 16873 3 153 . 1 1 40 40 ASP CG C 13 180.276 0.088 . 1 . . . . 40 D CG . 16873 3 154 . 1 1 40 40 ASP N N 15 130.758 0.070 . 1 . . . . 40 D N . 16873 3 155 . 1 1 41 41 GLY CA C 13 45.239 0.084 . 1 . . . . 41 G CA . 16873 3 156 . 1 1 41 41 GLY N N 15 108.203 0.021 . 1 . . . . 41 G N . 16873 3 157 . 1 1 42 42 GLU C C 13 177.589 0.055 . 1 . . . . 42 E C . 16873 3 158 . 1 1 42 42 GLU CA C 13 54.805 0.098 . 1 . . . . 42 E CA . 16873 3 159 . 1 1 42 42 GLU CB C 13 31.027 0.084 . 1 . . . . 42 E CB . 16873 3 160 . 1 1 42 42 GLU CD C 13 181.160 0.093 . 1 . . . . 42 E CD . 16873 3 161 . 1 1 42 42 GLU CG C 13 34.569 0.101 . 1 . . . . 42 E CG . 16873 3 162 . 1 1 42 42 GLU N N 15 118.288 0.062 . 1 . . . . 42 E N . 16873 3 163 . 1 1 43 43 TRP CA C 13 57.475 0.142 . 1 . . . . 43 W CA . 16873 3 164 . 1 1 43 43 TRP CB C 13 33.782 0.184 . 1 . . . . 43 W CB . 16873 3 165 . 1 1 43 43 TRP N N 15 124.655 0.057 . 1 . . . . 43 W N . 16873 3 166 . 1 1 44 44 THR CA C 13 61.090 0.000 . 1 . . . . 44 T CA . 16873 3 167 . 1 1 44 44 THR CB C 13 73.036 0.025 . 1 . . . . 44 T CB . 16873 3 168 . 1 1 44 44 THR CG2 C 13 21.009 0.000 . 1 . . . . 44 T CG2 . 16873 3 169 . 1 1 44 44 THR N N 15 109.180 0.056 . 1 . . . . 44 T N . 16873 3 170 . 1 1 45 45 TYR CA C 13 57.813 0.000 . 1 . . . . 45 Y CA . 16873 3 171 . 1 1 45 45 TYR N N 15 118.277 0.000 . 1 . . . . 45 Y N . 16873 3 172 . 1 1 46 46 ASP C C 13 176.182 0.076 . 1 . . . . 46 D C . 16873 3 173 . 1 1 46 46 ASP CA C 13 50.575 0.063 . 1 . . . . 46 D CA . 16873 3 174 . 1 1 46 46 ASP CB C 13 41.855 0.095 . 1 . . . . 46 D CB . 16873 3 175 . 1 1 46 46 ASP CG C 13 180.044 0.044 . 1 . . . . 46 D CG . 16873 3 176 . 1 1 46 46 ASP N N 15 126.191 0.056 . 1 . . . . 46 D N . 16873 3 177 . 1 1 47 47 ASP C C 13 177.357 0.039 . 1 . . . . 47 D C . 16873 3 178 . 1 1 47 47 ASP CA C 13 54.559 0.097 . 1 . . . . 47 D CA . 16873 3 179 . 1 1 47 47 ASP CB C 13 42.963 0.085 . 1 . . . . 47 D CB . 16873 3 180 . 1 1 47 47 ASP CG C 13 179.735 0.077 . 1 . . . . 47 D CG . 16873 3 181 . 1 1 47 47 ASP N N 15 123.344 0.089 . 1 . . . . 47 D N . 16873 3 182 . 1 1 48 48 ALA CA C 13 53.834 0.057 . 1 . . . . 48 A CA . 16873 3 183 . 1 1 48 48 ALA CB C 13 19.050 0.078 . 1 . . . . 48 A CB . 16873 3 184 . 1 1 48 48 ALA N N 15 118.443 0.040 . 1 . . . . 48 A N . 16873 3 185 . 1 1 49 49 THR CA C 13 60.253 0.005 . 1 . . . . 49 T CA . 16873 3 186 . 1 1 49 49 THR CB C 13 69.803 0.010 . 1 . . . . 49 T CB . 16873 3 187 . 1 1 49 49 THR CG2 C 13 21.733 0.000 . 1 . . . . 49 T CG2 . 16873 3 188 . 1 1 49 49 THR N N 15 104.027 0.016 . 1 . . . . 49 T N . 16873 3 189 . 1 1 50 50 LYS CA C 13 55.418 0.195 . 1 . . . . 50 K CA . 16873 3 190 . 1 1 50 50 LYS CB C 13 28.050 0.061 . 1 . . . . 50 K CB . 16873 3 191 . 1 1 50 50 LYS CE C 13 43.163 0.000 . 1 . . . . 50 K CE . 16873 3 192 . 1 1 50 50 LYS CG C 13 24.093 0.000 . 1 . . . . 50 K CG . 16873 3 193 . 1 1 50 50 LYS N N 15 119.696 0.076 . 1 . . . . 50 K N . 16873 3 194 . 1 1 51 51 THR CA C 13 62.594 0.006 . 1 . . . . 51 T CA . 16873 3 195 . 1 1 51 51 THR CB C 13 71.755 0.000 . 1 . . . . 51 T CB . 16873 3 196 . 1 1 51 51 THR CG2 C 13 21.314 0.000 . 1 . . . . 51 T CG2 . 16873 3 197 . 1 1 51 51 THR N N 15 111.823 0.028 . 1 . . . . 51 T N . 16873 3 198 . 1 1 52 52 PHE CA C 13 56.781 0.104 . 1 . . . . 52 F CA . 16873 3 199 . 1 1 52 52 PHE N N 15 130.208 0.027 . 1 . . . . 52 F N . 16873 3 200 . 1 1 53 53 THR CA C 13 60.397 0.092 . 1 . . . . 53 T CA . 16873 3 201 . 1 1 53 53 THR N N 15 111.865 0.036 . 1 . . . . 53 T N . 16873 3 202 . 1 1 54 54 VAL C C 13 172.613 0.000 . 1 . . . . 54 V C . 16873 3 203 . 1 1 54 54 VAL CA C 13 58.368 0.109 . 1 . . . . 54 V CA . 16873 3 204 . 1 1 54 54 VAL CB C 13 32.642 0.098 . 1 . . . . 54 V CB . 16873 3 205 . 1 1 54 54 VAL CG1 C 13 21.874 0.010 . 2 . . . . 54 V CG1 . 16873 3 206 . 1 1 54 54 VAL CG2 C 13 19.490 0.000 . 2 . . . . 54 V CG2 . 16873 3 207 . 1 1 54 54 VAL N N 15 118.152 0.064 . 1 . . . . 54 V N . 16873 3 208 . 1 1 55 55 THR CA C 13 61.311 0.045 . 1 . . . . 55 T CA . 16873 3 209 . 1 1 55 55 THR CB C 13 72.112 0.017 . 1 . . . . 55 T CB . 16873 3 210 . 1 1 55 55 THR CG2 C 13 21.454 0.000 . 1 . . . . 55 T CG2 . 16873 3 211 . 1 1 55 55 THR N N 15 123.850 0.037 . 1 . . . . 55 T N . 16873 3 212 . 1 1 56 56 GLU C C 13 180.126 0.056 . 1 . . . . 56 E C . 16873 3 213 . 1 1 56 56 GLU CA C 13 57.356 0.072 . 1 . . . . 56 E CA . 16873 3 214 . 1 1 56 56 GLU CB C 13 33.089 0.085 . 1 . . . . 56 E CB . 16873 3 215 . 1 1 56 56 GLU CD C 13 183.052 0.083 . 1 . . . . 56 E CD . 16873 3 216 . 1 1 56 56 GLU CG C 13 38.498 0.087 . 1 . . . . 56 E CG . 16873 3 217 . 1 1 56 56 GLU N N 15 131.076 0.031 . 1 . . . . 56 E N . 16873 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 16873 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 15 '2D 13C-13C' . . . 16873 4 16 '2D 13C-13C SPC5' . . . 16873 4 17 '2D 15N-(13CO)-13CX' . . . 16873 4 18 '2D 15N-(13CA)-13CX' . . . 16873 4 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16873 4 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 1 1 MET C C 13 171.233 0.026 . 1 . . . . 1 M C . 16873 4 2 . 1 1 1 1 MET CA C 13 54.270 0.050 . 1 . . . . 1 M CA . 16873 4 3 . 1 1 1 1 MET CB C 13 32.437 0.017 . 1 . . . . 1 M CB . 16873 4 4 . 1 1 1 1 MET CG C 13 30.023 0.033 . 1 . . . . 1 M CG . 16873 4 5 . 1 1 2 2 GLN C C 13 174.857 0.074 . 1 . . . . 2 Q C . 16873 4 6 . 1 1 2 2 GLN CA C 13 55.756 0.073 . 1 . . . . 2 Q CA . 16873 4 7 . 1 1 2 2 GLN CB C 13 30.468 0.081 . 1 . . . . 2 Q CB . 16873 4 8 . 1 1 2 2 GLN CD C 13 180.250 0.047 . 1 . . . . 2 Q CD . 16873 4 9 . 1 1 2 2 GLN CG C 13 35.217 0.093 . 1 . . . . 2 Q CG . 16873 4 10 . 1 1 2 2 GLN N N 15 125.245 0.056 . 1 . . . . 2 Q N . 16873 4 11 . 1 1 3 3 TYR N N 15 123.675 0.041 . 1 . . . . 3 Y N . 16873 4 12 . 1 1 4 4 LYS C C 13 172.992 0.000 . 1 . . . . 4 K C . 16873 4 13 . 1 1 4 4 LYS CA C 13 54.909 0.016 . 1 . . . . 4 K CA . 16873 4 14 . 1 1 4 4 LYS CB C 13 36.159 0.073 . 1 . . . . 4 K CB . 16873 4 15 . 1 1 5 5 LEU CA C 13 52.880 0.091 . 1 . . . . 5 L CA . 16873 4 16 . 1 1 5 5 LEU CB C 13 42.457 0.065 . 1 . . . . 5 L CB . 16873 4 17 . 1 1 5 5 LEU CD2 C 13 24.988 0.000 . 2 . . . . 5 L CD2 . 16873 4 18 . 1 1 5 5 LEU CG C 13 27.338 0.000 . 1 . . . . 5 L CG . 16873 4 19 . 1 1 6 6 ILE C C 13 175.291 0.000 . 1 . . . . 6 I C . 16873 4 20 . 1 1 6 6 ILE CA C 13 59.816 0.089 . 1 . . . . 6 I CA . 16873 4 21 . 1 1 6 6 ILE CB C 13 37.770 0.020 . 1 . . . . 6 I CB . 16873 4 22 . 1 1 7 7 LEU CA C 13 54.580 0.051 . 1 . . . . 7 L CA . 16873 4 23 . 1 1 7 7 LEU CB C 13 42.428 0.060 . 1 . . . . 7 L CB . 16873 4 24 . 1 1 7 7 LEU CD1 C 13 25.966 0.000 . 2 . . . . 7 L CD1 . 16873 4 25 . 1 1 7 7 LEU CD2 C 13 24.976 0.000 . 2 . . . . 7 L CD2 . 16873 4 26 . 1 1 7 7 LEU CG C 13 27.087 0.000 . 1 . . . . 7 L CG . 16873 4 27 . 1 1 8 8 ASN C C 13 176.184 0.046 . 1 . . . . 8 N C . 16873 4 28 . 1 1 8 8 ASN CA C 13 50.538 0.042 . 1 . . . . 8 N CA . 16873 4 29 . 1 1 8 8 ASN CB C 13 38.234 0.090 . 1 . . . . 8 N CB . 16873 4 30 . 1 1 8 8 ASN CG C 13 176.457 0.086 . 1 . . . . 8 N CG . 16873 4 31 . 1 1 8 8 ASN N N 15 124.887 0.021 . 1 . . . . 8 N N . 16873 4 32 . 1 1 9 9 GLY CA C 13 44.489 0.000 . 1 . . . . 9 G CA . 16873 4 33 . 1 1 9 9 GLY N N 15 109.579 0.021 . 1 . . . . 9 G N . 16873 4 34 . 1 1 10 10 LYS CA C 13 59.114 0.061 . 1 . . . . 10 K CA . 16873 4 35 . 1 1 10 10 LYS CB C 13 32.723 0.014 . 1 . . . . 10 K CB . 16873 4 36 . 1 1 10 10 LYS CG C 13 25.821 0.000 . 1 . . . . 10 K CG . 16873 4 37 . 1 1 11 11 THR CB C 13 69.427 0.000 . 1 . . . . 11 T CB . 16873 4 38 . 1 1 11 11 THR CG2 C 13 22.558 0.000 . 1 . . . . 11 T CG2 . 16873 4 39 . 1 1 12 12 LEU CA C 13 54.195 0.051 . 1 . . . . 12 L CA . 16873 4 40 . 1 1 12 12 LEU CB C 13 42.711 0.113 . 1 . . . . 12 L CB . 16873 4 41 . 1 1 12 12 LEU CD1 C 13 26.012 0.000 . 2 . . . . 12 L CD1 . 16873 4 42 . 1 1 12 12 LEU CD2 C 13 22.819 0.000 . 2 . . . . 12 L CD2 . 16873 4 43 . 1 1 12 12 LEU CG C 13 27.871 0.000 . 1 . . . . 12 L CG . 16873 4 44 . 1 1 13 13 LYS CA C 13 53.213 0.089 . 1 . . . . 13 K CA . 16873 4 45 . 1 1 13 13 LYS CB C 13 38.908 0.008 . 1 . . . . 13 K CB . 16873 4 46 . 1 1 13 13 LYS CG C 13 25.857 0.000 . 1 . . . . 13 K CG . 16873 4 47 . 1 1 14 14 GLY CA C 13 44.897 0.000 . 1 . . . . 14 G CA . 16873 4 48 . 1 1 15 15 GLU C C 13 174.017 0.029 . 1 . . . . 15 E C . 16873 4 49 . 1 1 15 15 GLU CA C 13 53.715 0.045 . 1 . . . . 15 E CA . 16873 4 50 . 1 1 15 15 GLU CB C 13 33.564 0.004 . 1 . . . . 15 E CB . 16873 4 51 . 1 1 15 15 GLU CD C 13 181.304 0.069 . 1 . . . . 15 E CD . 16873 4 52 . 1 1 15 15 GLU CG C 13 34.238 0.118 . 1 . . . . 15 E CG . 16873 4 53 . 1 1 15 15 GLU N N 15 121.194 0.023 . 1 . . . . 15 E N . 16873 4 54 . 1 1 16 16 THR N N 15 115.685 0.035 . 1 . . . . 16 T N . 16873 4 55 . 1 1 17 17 THR CB C 13 72.580 0.000 . 1 . . . . 17 T CB . 16873 4 56 . 1 1 17 17 THR CG2 C 13 21.789 0.000 . 1 . . . . 17 T CG2 . 16873 4 57 . 1 1 18 18 THR CA C 13 61.377 0.000 . 1 . . . . 18 T CA . 16873 4 58 . 1 1 18 18 THR CB C 13 70.905 0.000 . 1 . . . . 18 T CB . 16873 4 59 . 1 1 18 18 THR CG2 C 13 18.880 0.000 . 1 . . . . 18 T CG2 . 16873 4 60 . 1 1 19 19 GLU C C 13 175.792 0.082 . 1 . . . . 19 E C . 16873 4 61 . 1 1 19 19 GLU CA C 13 54.062 0.091 . 1 . . . . 19 E CA . 16873 4 62 . 1 1 19 19 GLU CB C 13 30.327 0.090 . 1 . . . . 19 E CB . 16873 4 63 . 1 1 19 19 GLU CD C 13 181.974 0.038 . 1 . . . . 19 E CD . 16873 4 64 . 1 1 19 19 GLU CG C 13 35.332 0.123 . 1 . . . . 19 E CG . 16873 4 65 . 1 1 19 19 GLU N N 15 125.120 0.061 . 1 . . . . 19 E N . 16873 4 66 . 1 1 20 20 ALA C C 13 177.709 0.019 . 1 . . . . 20 A C . 16873 4 67 . 1 1 20 20 ALA CA C 13 50.579 0.013 . 1 . . . . 20 A CA . 16873 4 68 . 1 1 20 20 ALA CB C 13 23.637 0.026 . 1 . . . . 20 A CB . 16873 4 69 . 1 1 20 20 ALA N N 15 125.214 0.059 . 1 . . . . 20 A N . 16873 4 70 . 1 1 21 21 VAL C C 13 175.127 0.000 . 1 . . . . 21 V C . 16873 4 71 . 1 1 21 21 VAL CA C 13 63.371 0.050 . 1 . . . . 21 V CA . 16873 4 72 . 1 1 21 21 VAL CB C 13 31.904 0.065 . 1 . . . . 21 V CB . 16873 4 73 . 1 1 22 22 ASP C C 13 174.925 0.077 . 1 . . . . 22 D C . 16873 4 74 . 1 1 22 22 ASP CA C 13 52.273 0.037 . 1 . . . . 22 D CA . 16873 4 75 . 1 1 22 22 ASP CB C 13 42.066 0.059 . 1 . . . . 22 D CB . 16873 4 76 . 1 1 22 22 ASP CG C 13 179.806 0.057 . 1 . . . . 22 D CG . 16873 4 77 . 1 1 22 22 ASP N N 15 115.611 0.025 . 1 . . . . 22 D N . 16873 4 78 . 1 1 23 23 ALA C C 13 179.660 0.000 . 1 . . . . 23 A C . 16873 4 79 . 1 1 23 23 ALA CA C 13 54.260 0.065 . 1 . . . . 23 A CA . 16873 4 80 . 1 1 23 23 ALA CB C 13 18.140 0.023 . 1 . . . . 23 A CB . 16873 4 81 . 1 1 23 23 ALA N N 15 122.851 0.040 . 1 . . . . 23 A N . 16873 4 82 . 1 1 24 24 ALA CA C 13 54.717 0.031 . 1 . . . . 24 A CA . 16873 4 83 . 1 1 24 24 ALA CB C 13 18.160 0.003 . 1 . . . . 24 A CB . 16873 4 84 . 1 1 25 25 THR CB C 13 67.875 0.000 . 1 . . . . 25 T CB . 16873 4 85 . 1 1 25 25 THR CG2 C 13 21.411 0.000 . 1 . . . . 25 T CG2 . 16873 4 86 . 1 1 26 26 ALA CA C 13 54.977 0.011 . 1 . . . . 26 A CA . 16873 4 87 . 1 1 26 26 ALA CB C 13 17.477 0.036 . 1 . . . . 26 A CB . 16873 4 88 . 1 1 27 27 GLU C C 13 177.729 0.109 . 1 . . . . 27 E C . 16873 4 89 . 1 1 27 27 GLU CA C 13 59.074 0.032 . 1 . . . . 27 E CA . 16873 4 90 . 1 1 27 27 GLU CB C 13 28.954 0.093 . 1 . . . . 27 E CB . 16873 4 91 . 1 1 27 27 GLU CD C 13 181.565 0.044 . 1 . . . . 27 E CD . 16873 4 92 . 1 1 27 27 GLU CG C 13 35.445 0.055 . 1 . . . . 27 E CG . 16873 4 93 . 1 1 27 27 GLU N N 15 116.210 0.035 . 1 . . . . 27 E N . 16873 4 94 . 1 1 28 28 LYS C C 13 179.108 0.000 . 1 . . . . 28 K C . 16873 4 95 . 1 1 28 28 LYS CA C 13 60.205 0.032 . 1 . . . . 28 K CA . 16873 4 96 . 1 1 28 28 LYS CB C 13 32.711 0.081 . 1 . . . . 28 K CB . 16873 4 97 . 1 1 28 28 LYS CG C 13 26.552 0.000 . 1 . . . . 28 K CG . 16873 4 98 . 1 1 28 28 LYS N N 15 117.164 0.043 . 1 . . . . 28 K N . 16873 4 99 . 1 1 29 29 VAL C C 13 179.158 0.000 . 1 . . . . 29 V C . 16873 4 100 . 1 1 29 29 VAL CA C 13 66.305 0.079 . 1 . . . . 29 V CA . 16873 4 101 . 1 1 29 29 VAL CB C 13 31.891 0.026 . 1 . . . . 29 V CB . 16873 4 102 . 1 1 29 29 VAL CG1 C 13 22.097 0.000 . 2 . . . . 29 V CG1 . 16873 4 103 . 1 1 29 29 VAL CG2 C 13 20.973 0.000 . 2 . . . . 29 V CG2 . 16873 4 104 . 1 1 30 30 PHE C C 13 179.032 0.000 . 1 . . . . 30 F C . 16873 4 105 . 1 1 30 30 PHE CA C 13 57.459 0.075 . 1 . . . . 30 F CA . 16873 4 106 . 1 1 30 30 PHE CB C 13 37.355 0.128 . 1 . . . . 30 F CB . 16873 4 107 . 1 1 31 31 LYS CA C 13 59.984 0.086 . 1 . . . . 31 K CA . 16873 4 108 . 1 1 31 31 LYS CB C 13 31.593 0.005 . 1 . . . . 31 K CB . 16873 4 109 . 1 1 31 31 LYS CG C 13 27.358 0.000 . 1 . . . . 31 K CG . 16873 4 110 . 1 1 32 32 GLN C C 13 177.404 0.068 . 1 . . . . 32 Q C . 16873 4 111 . 1 1 32 32 GLN CA C 13 58.817 0.061 . 1 . . . . 32 Q CA . 16873 4 112 . 1 1 32 32 GLN CB C 13 28.865 0.076 . 1 . . . . 32 Q CB . 16873 4 113 . 1 1 32 32 GLN CD C 13 179.839 0.052 . 1 . . . . 32 Q CD . 16873 4 114 . 1 1 32 32 GLN CG C 13 34.062 0.084 . 1 . . . . 32 Q CG . 16873 4 115 . 1 1 32 32 GLN N N 15 121.196 0.023 . 1 . . . . 32 Q N . 16873 4 116 . 1 1 33 33 TYR N N 15 120.823 0.040 . 1 . . . . 33 Y N . 16873 4 117 . 1 1 34 34 ALA CA C 13 56.015 0.014 . 1 . . . . 34 A CA . 16873 4 118 . 1 1 34 34 ALA CB C 13 18.000 0.035 . 1 . . . . 34 A CB . 16873 4 119 . 1 1 35 35 ASN C C 13 179.268 0.051 . 1 . . . . 35 N C . 16873 4 120 . 1 1 35 35 ASN CA C 13 57.035 0.028 . 1 . . . . 35 N CA . 16873 4 121 . 1 1 35 35 ASN CB C 13 39.274 0.090 . 1 . . . . 35 N CB . 16873 4 122 . 1 1 35 35 ASN CG C 13 175.997 0.068 . 1 . . . . 35 N CG . 16873 4 123 . 1 1 35 35 ASN N N 15 118.058 0.030 . 1 . . . . 35 N N . 16873 4 124 . 1 1 36 36 ASP C C 13 176.075 0.095 . 1 . . . . 36 D C . 16873 4 125 . 1 1 36 36 ASP CA C 13 55.810 0.079 . 1 . . . . 36 D CA . 16873 4 126 . 1 1 36 36 ASP CB C 13 38.177 0.067 . 1 . . . . 36 D CB . 16873 4 127 . 1 1 36 36 ASP CG C 13 177.687 0.022 . 1 . . . . 36 D CG . 16873 4 128 . 1 1 36 36 ASP N N 15 120.974 0.041 . 1 . . . . 36 D N . 16873 4 129 . 1 1 37 37 ASN C C 13 174.126 0.050 . 1 . . . . 37 N C . 16873 4 130 . 1 1 37 37 ASN CA C 13 53.467 0.018 . 1 . . . . 37 N CA . 16873 4 131 . 1 1 37 37 ASN CB C 13 40.154 0.044 . 1 . . . . 37 N CB . 16873 4 132 . 1 1 37 37 ASN CG C 13 176.779 0.046 . 1 . . . . 37 N CG . 16873 4 133 . 1 1 37 37 ASN N N 15 114.783 0.045 . 1 . . . . 37 N N . 16873 4 134 . 1 1 38 38 GLY CA C 13 46.749 0.000 . 1 . . . . 38 G CA . 16873 4 135 . 1 1 38 38 GLY N N 15 108.420 0.019 . 1 . . . . 38 G N . 16873 4 136 . 1 1 39 39 VAL CA C 13 61.613 0.046 . 1 . . . . 39 V CA . 16873 4 137 . 1 1 39 39 VAL CB C 13 31.817 0.046 . 1 . . . . 39 V CB . 16873 4 138 . 1 1 40 40 ASP C C 13 174.878 0.022 . 1 . . . . 40 D C . 16873 4 139 . 1 1 40 40 ASP CA C 13 52.524 0.030 . 1 . . . . 40 D CA . 16873 4 140 . 1 1 40 40 ASP CB C 13 41.445 0.058 . 1 . . . . 40 D CB . 16873 4 141 . 1 1 40 40 ASP CG C 13 180.579 0.112 . 1 . . . . 40 D CG . 16873 4 142 . 1 1 40 40 ASP N N 15 130.789 0.055 . 1 . . . . 40 D N . 16873 4 143 . 1 1 41 41 GLY CA C 13 45.035 0.007 . 1 . . . . 41 G CA . 16873 4 144 . 1 1 41 41 GLY N N 15 108.199 0.016 . 1 . . . . 41 G N . 16873 4 145 . 1 1 42 42 GLU C C 13 177.738 0.056 . 1 . . . . 42 E C . 16873 4 146 . 1 1 42 42 GLU CA C 13 54.840 0.065 . 1 . . . . 42 E CA . 16873 4 147 . 1 1 42 42 GLU CB C 13 31.118 0.073 . 1 . . . . 42 E CB . 16873 4 148 . 1 1 42 42 GLU CD C 13 181.203 0.129 . 1 . . . . 42 E CD . 16873 4 149 . 1 1 42 42 GLU CG C 13 35.167 0.041 . 1 . . . . 42 E CG . 16873 4 150 . 1 1 42 42 GLU N N 15 118.494 0.028 . 1 . . . . 42 E N . 16873 4 151 . 1 1 43 43 TRP C C 13 177.302 0.000 . 1 . . . . 43 W C . 16873 4 152 . 1 1 43 43 TRP CA C 13 57.400 0.008 . 1 . . . . 43 W CA . 16873 4 153 . 1 1 43 43 TRP CB C 13 33.649 0.128 . 1 . . . . 43 W CB . 16873 4 154 . 1 1 43 43 TRP N N 15 124.765 0.031 . 1 . . . . 43 W N . 16873 4 155 . 1 1 44 44 THR CA C 13 60.985 0.000 . 1 . . . . 44 T CA . 16873 4 156 . 1 1 44 44 THR CB C 13 73.085 0.000 . 1 . . . . 44 T CB . 16873 4 157 . 1 1 44 44 THR CG2 C 13 21.078 0.025 . 1 . . . . 44 T CG2 . 16873 4 158 . 1 1 45 45 TYR CA C 13 57.817 0.000 . 1 . . . . 45 Y CA . 16873 4 159 . 1 1 46 46 ASP C C 13 176.139 0.099 . 1 . . . . 46 D C . 16873 4 160 . 1 1 46 46 ASP CA C 13 50.745 0.058 . 1 . . . . 46 D CA . 16873 4 161 . 1 1 46 46 ASP CB C 13 42.334 0.077 . 1 . . . . 46 D CB . 16873 4 162 . 1 1 46 46 ASP CG C 13 180.100 0.087 . 1 . . . . 46 D CG . 16873 4 163 . 1 1 46 46 ASP N N 15 126.211 0.025 . 1 . . . . 46 D N . 16873 4 164 . 1 1 47 47 ASP C C 13 177.311 0.057 . 1 . . . . 47 D C . 16873 4 165 . 1 1 47 47 ASP CA C 13 54.644 0.050 . 1 . . . . 47 D CA . 16873 4 166 . 1 1 47 47 ASP CB C 13 42.926 0.093 . 1 . . . . 47 D CB . 16873 4 167 . 1 1 47 47 ASP CG C 13 179.703 0.056 . 1 . . . . 47 D CG . 16873 4 168 . 1 1 47 47 ASP N N 15 123.195 0.055 . 1 . . . . 47 D N . 16873 4 169 . 1 1 48 48 ALA CA C 13 53.886 0.019 . 1 . . . . 48 A CA . 16873 4 170 . 1 1 48 48 ALA CB C 13 18.973 0.018 . 1 . . . . 48 A CB . 16873 4 171 . 1 1 48 48 ALA N N 15 118.591 0.041 . 1 . . . . 48 A N . 16873 4 172 . 1 1 49 49 THR CB C 13 69.911 0.000 . 1 . . . . 49 T CB . 16873 4 173 . 1 1 49 49 THR CG2 C 13 21.601 0.000 . 1 . . . . 49 T CG2 . 16873 4 174 . 1 1 50 50 LYS CA C 13 55.333 0.105 . 1 . . . . 50 K CA . 16873 4 175 . 1 1 50 50 LYS CB C 13 27.912 0.038 . 1 . . . . 50 K CB . 16873 4 176 . 1 1 50 50 LYS CG C 13 24.171 0.000 . 1 . . . . 50 K CG . 16873 4 177 . 1 1 51 51 THR CB C 13 71.751 0.000 . 1 . . . . 51 T CB . 16873 4 178 . 1 1 51 51 THR CG2 C 13 21.291 0.000 . 1 . . . . 51 T CG2 . 16873 4 179 . 1 1 54 54 VAL C C 13 172.527 0.000 . 1 . . . . 54 V C . 16873 4 180 . 1 1 54 54 VAL CA C 13 58.441 0.015 . 1 . . . . 54 V CA . 16873 4 181 . 1 1 54 54 VAL CB C 13 32.614 0.031 . 1 . . . . 54 V CB . 16873 4 182 . 1 1 54 54 VAL CG1 C 13 21.816 0.000 . 2 . . . . 54 V CG1 . 16873 4 183 . 1 1 54 54 VAL CG2 C 13 19.688 0.000 . 2 . . . . 54 V CG2 . 16873 4 184 . 1 1 56 56 GLU C C 13 180.447 0.014 . 1 . . . . 56 E C . 16873 4 185 . 1 1 56 56 GLU CA C 13 57.473 0.056 . 1 . . . . 56 E CA . 16873 4 186 . 1 1 56 56 GLU CB C 13 33.094 0.039 . 1 . . . . 56 E CB . 16873 4 187 . 1 1 56 56 GLU CD C 13 183.098 0.037 . 1 . . . . 56 E CD . 16873 4 188 . 1 1 56 56 GLU CG C 13 38.628 0.094 . 1 . . . . 56 E CG . 16873 4 189 . 1 1 56 56 GLU N N 15 131.054 0.016 . 1 . . . . 56 E N . 16873 4 stop_ save_ ################################### # 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_5 _Assigned_chem_shift_list.Entry_ID 16873 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_5 _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 19 '2D 13C-13C' . . . 16873 5 20 '2D 13C-13C SPC5' . . . 16873 5 21 '2D 15N-(13CO)-13CX' . . . 16873 5 22 '2D 15N-(13CA)-13CX' . . . 16873 5 23 '2D 13C-(15N-13CO)-13CX' . . . 16873 5 24 '3D 15N-13CA-13CX' . . . 16873 5 25 '3D 13CA-15N-(13CO)-13CX' . . . 16873 5 26 '3D 15N-13CO-13CX' . . . 16873 5 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16873 5 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 1 1 MET C C 13 171.269 0.085 . 1 . . . . 1 M C . 16873 5 2 . 1 1 1 1 MET CA C 13 54.346 0.019 . 1 . . . . 1 M CA . 16873 5 3 . 1 1 1 1 MET CB C 13 32.452 0.021 . 1 . . . . 1 M CB . 16873 5 4 . 1 1 1 1 MET CG C 13 30.221 0.027 . 1 . . . . 1 M CG . 16873 5 5 . 1 1 1 1 MET N N 15 40.32 0.008 . 1 . . . . 1 M N* . 16873 5 6 . 1 1 2 2 GLN C C 13 175.078 0.087 . 1 . . . . 2 Q C . 16873 5 7 . 1 1 2 2 GLN CA C 13 55.841 0.086 . 1 . . . . 2 Q CA . 16873 5 8 . 1 1 2 2 GLN CB C 13 30.489 0.072 . 1 . . . . 2 Q CB . 16873 5 9 . 1 1 2 2 GLN CD C 13 180.335 0.099 . 1 . . . . 2 Q CD . 16873 5 10 . 1 1 2 2 GLN CG C 13 35.324 0.102 . 1 . . . . 2 Q CG . 16873 5 11 . 1 1 2 2 GLN N N 15 125.301 0.043 . 1 . . . . 2 Q N . 16873 5 12 . 1 1 2 2 GLN NE2 N 15 113.156 0.065 . 1 . . . . 2 Q NE . 16873 5 13 . 1 1 3 3 TYR C C 13 175.097 0.088 . 1 . . . . 3 Y C . 16873 5 14 . 1 1 3 3 TYR CA C 13 57.067 0.076 . 1 . . . . 3 Y CA . 16873 5 15 . 1 1 3 3 TYR N N 15 123.654 0.064 . 1 . . . . 3 Y N . 16873 5 16 . 1 1 4 4 LYS C C 13 173.497 0.000 . 1 . . . . 4 K C . 16873 5 17 . 1 1 4 4 LYS CA C 13 54.880 0.058 . 1 . . . . 4 K CA . 16873 5 18 . 1 1 4 4 LYS CB C 13 36.234 0.085 . 1 . . . . 4 K CB . 16873 5 19 . 1 1 4 4 LYS CD C 13 29.015 0.050 . 1 . . . . 4 K CD . 16873 5 20 . 1 1 4 4 LYS CE C 13 42.291 0.000 . 1 . . . . 4 K CE . 16873 5 21 . 1 1 4 4 LYS CG C 13 25.588 0.044 . 1 . . . . 4 K CG . 16873 5 22 . 1 1 4 4 LYS N N 15 122.526 0.079 . 1 . . . . 4 K N . 16873 5 23 . 1 1 4 4 LYS NZ N 15 33.24 0.014 . 1 . . . . 4 K NZ* . 16873 5 24 . 1 1 5 5 LEU C C 13 174.876 0.041 . 1 . . . . 5 L C . 16873 5 25 . 1 1 5 5 LEU CA C 13 52.971 0.053 . 1 . . . . 5 L CA . 16873 5 26 . 1 1 5 5 LEU CB C 13 42.442 0.048 . 1 . . . . 5 L CB . 16873 5 27 . 1 1 5 5 LEU CD1 C 13 25.840 0.000 . 2 . . . . 5 L CD1 . 16873 5 28 . 1 1 5 5 LEU CD2 C 13 25.062 0.000 . 2 . . . . 5 L CD2 . 16873 5 29 . 1 1 5 5 LEU CG C 13 27.359 0.000 . 1 . . . . 5 L CG . 16873 5 30 . 1 1 5 5 LEU N N 15 126.465 0.024 . 1 . . . . 5 L N . 16873 5 31 . 1 1 6 6 ILE C C 13 175.186 0.000 . 1 . . . . 6 I C . 16873 5 32 . 1 1 6 6 ILE CA C 13 60.067 0.054 . 1 . . . . 6 I CA . 16873 5 33 . 1 1 6 6 ILE CB C 13 37.843 0.055 . 1 . . . . 6 I CB . 16873 5 34 . 1 1 6 6 ILE CD1 C 13 12.696 0.000 . 1 . . . . 6 I CD1 . 16873 5 35 . 1 1 6 6 ILE CG1 C 13 27.471 0.000 . 1 . . . . 6 I CG1 . 16873 5 36 . 1 1 6 6 ILE CG2 C 13 17.699 0.000 . 1 . . . . 6 I CG2 . 16873 5 37 . 1 1 6 6 ILE N N 15 126.219 0.014 . 1 . . . . 6 I N . 16873 5 38 . 1 1 7 7 LEU C C 13 175.067 0.085 . 1 . . . . 7 L C . 16873 5 39 . 1 1 7 7 LEU CA C 13 54.605 0.055 . 1 . . . . 7 L CA . 16873 5 40 . 1 1 7 7 LEU CB C 13 42.999 0.060 . 1 . . . . 7 L CB . 16873 5 41 . 1 1 7 7 LEU CD1 C 13 27.117 0.000 . 2 . . . . 7 L CD1 . 16873 5 42 . 1 1 7 7 LEU CD2 C 13 25.169 0.000 . 2 . . . . 7 L CD2 . 16873 5 43 . 1 1 7 7 LEU N N 15 127.106 0.115 . 1 . . . . 7 L N . 16873 5 44 . 1 1 8 8 ASN C C 13 176.447 0.117 . 1 . . . . 8 N C . 16873 5 45 . 1 1 8 8 ASN CA C 13 50.677 0.075 . 1 . . . . 8 N CA . 16873 5 46 . 1 1 8 8 ASN CB C 13 38.331 0.074 . 1 . . . . 8 N CB . 16873 5 47 . 1 1 8 8 ASN CG C 13 176.645 0.068 . 1 . . . . 8 N CG . 16873 5 48 . 1 1 8 8 ASN N N 15 125.055 0.088 . 1 . . . . 8 N N . 16873 5 49 . 1 1 8 8 ASN ND2 N 15 110.690 0.038 . 1 . . . . 8 N ND . 16873 5 50 . 1 1 9 9 GLY C C 13 173.314 0.051 . 1 . . . . 9 G C . 16873 5 51 . 1 1 9 9 GLY CA C 13 44.551 0.059 . 1 . . . . 9 G CA . 16873 5 52 . 1 1 9 9 GLY N N 15 109.527 0.063 . 1 . . . . 9 G N . 16873 5 53 . 1 1 10 10 LYS C C 13 179.261 0.063 . 1 . . . . 10 K C . 16873 5 54 . 1 1 10 10 LYS CA C 13 59.176 0.117 . 1 . . . . 10 K CA . 16873 5 55 . 1 1 10 10 LYS CB C 13 32.818 0.010 . 1 . . . . 10 K CB . 16873 5 56 . 1 1 10 10 LYS CE C 13 43.296 1.433 . 1 . . . . 10 K CE . 16873 5 57 . 1 1 10 10 LYS CG C 13 25.799 0.015 . 1 . . . . 10 K CG . 16873 5 58 . 1 1 10 10 LYS NZ N 15 33.45 0.055 . 1 . . . . 10 K N* . 16873 5 59 . 1 1 10 10 LYS N N 15 120.845 0.055 . 1 . . . . 10 K N . 16873 5 60 . 1 1 11 11 THR C C 13 173.377 0.020 . 1 . . . . 11 T C . 16873 5 61 . 1 1 11 11 THR CA C 13 61.954 0.043 . 1 . . . . 11 T CA . 16873 5 62 . 1 1 11 11 THR CB C 13 69.498 0.073 . 1 . . . . 11 T CB . 16873 5 63 . 1 1 11 11 THR CG2 C 13 22.695 0.047 . 1 . . . . 11 T CG2 . 16873 5 64 . 1 1 11 11 THR N N 15 106.485 0.182 . 1 . . . . 11 T N . 16873 5 65 . 1 1 12 12 LEU C C 13 173.895 0.009 . 1 . . . . 12 L C . 16873 5 66 . 1 1 12 12 LEU CA C 13 54.458 0.077 . 1 . . . . 12 L CA . 16873 5 67 . 1 1 12 12 LEU CB C 13 43.260 0.065 . 1 . . . . 12 L CB . 16873 5 68 . 1 1 12 12 LEU CD1 C 13 26.119 0.032 . 2 . . . . 12 L CD1 . 16873 5 69 . 1 1 12 12 LEU CD2 C 13 23.084 0.023 . 2 . . . . 12 L CD2 . 16873 5 70 . 1 1 12 12 LEU CG C 13 27.946 0.011 . 1 . . . . 12 L CG . 16873 5 71 . 1 1 12 12 LEU N N 15 127.476 0.113 . 1 . . . . 12 L N . 16873 5 72 . 1 1 13 13 LYS C C 13 175.831 0.043 . 1 . . . . 13 K C . 16873 5 73 . 1 1 13 13 LYS CA C 13 53.389 0.039 . 1 . . . . 13 K CA . 16873 5 74 . 1 1 13 13 LYS CB C 13 38.905 0.023 . 1 . . . . 13 K CB . 16873 5 75 . 1 1 13 13 LYS CD C 13 29.777 0.000 . 1 . . . . 13 K CD . 16873 5 76 . 1 1 13 13 LYS CE C 13 42.924 0.000 . 1 . . . . 13 K CE . 16873 5 77 . 1 1 13 13 LYS CG C 13 26.151 0.011 . 1 . . . . 13 K CG . 16873 5 78 . 1 1 13 13 LYS N N 15 123.080 0.036 . 1 . . . . 13 K N . 16873 5 79 . 1 1 13 13 LYS NZ N 15 31.54 0.036 . 1 . . . . 13 K NZ* . 16873 5 80 . 1 1 14 14 GLY C C 13 171.434 0.113 . 1 . . . . 14 G C . 16873 5 81 . 1 1 14 14 GLY CA C 13 44.962 0.071 . 1 . . . . 14 G CA . 16873 5 82 . 1 1 14 14 GLY N N 15 105.508 0.053 . 1 . . . . 14 G N . 16873 5 83 . 1 1 15 15 GLU C C 13 174.041 0.078 . 1 . . . . 15 E C . 16873 5 84 . 1 1 15 15 GLU CA C 13 53.884 0.084 . 1 . . . . 15 E CA . 16873 5 85 . 1 1 15 15 GLU CB C 13 33.761 0.088 . 1 . . . . 15 E CB . 16873 5 86 . 1 1 15 15 GLU CD C 13 181.479 0.071 . 1 . . . . 15 E CD . 16873 5 87 . 1 1 15 15 GLU CG C 13 34.834 0.086 . 1 . . . . 15 E CG . 16873 5 88 . 1 1 15 15 GLU N N 15 121.191 0.066 . 1 . . . . 15 E N . 16873 5 89 . 1 1 16 16 THR C C 13 172.175 0.049 . 1 . . . . 16 T C . 16873 5 90 . 1 1 16 16 THR CA C 13 60.092 0.059 . 1 . . . . 16 T CA . 16873 5 91 . 1 1 16 16 THR CB C 13 70.459 0.032 . 1 . . . . 16 T CB . 16873 5 92 . 1 1 16 16 THR CG2 C 13 20.123 0.014 . 1 . . . . 16 T CG2 . 16873 5 93 . 1 1 16 16 THR N N 15 115.486 0.073 . 1 . . . . 16 T N . 16873 5 94 . 1 1 17 17 THR C C 13 174.180 0.044 . 1 . . . . 17 T C . 16873 5 95 . 1 1 17 17 THR CA C 13 60.200 0.137 . 1 . . . . 17 T CA . 16873 5 96 . 1 1 17 17 THR CG2 C 13 20.137 0.000 . 1 . . . . 17 T CG2 . 16873 5 97 . 1 1 17 17 THR N N 15 115.692 0.228 . 1 . . . . 17 T N . 16873 5 98 . 1 1 18 18 THR C C 13 171.390 0.092 . 1 . . . . 18 T C . 16873 5 99 . 1 1 18 18 THR CA C 13 61.422 0.060 . 1 . . . . 18 T CA . 16873 5 100 . 1 1 18 18 THR CB C 13 70.779 0.003 . 1 . . . . 18 T CB . 16873 5 101 . 1 1 18 18 THR CG2 C 13 18.907 0.022 . 1 . . . . 18 T CG2 . 16873 5 102 . 1 1 18 18 THR N N 15 115.932 0.040 . 1 . . . . 18 T N . 16873 5 103 . 1 1 19 19 GLU C C 13 175.927 0.040 . 1 . . . . 19 E C . 16873 5 104 . 1 1 19 19 GLU CA C 13 54.288 0.055 . 1 . . . . 19 E CA . 16873 5 105 . 1 1 19 19 GLU CB C 13 30.583 0.079 . 1 . . . . 19 E CB . 16873 5 106 . 1 1 19 19 GLU CD C 13 182.239 0.092 . 1 . . . . 19 E CD . 16873 5 107 . 1 1 19 19 GLU CG C 13 35.548 0.053 . 1 . . . . 19 E CG . 16873 5 108 . 1 1 19 19 GLU N N 15 125.198 0.057 . 1 . . . . 19 E N . 16873 5 109 . 1 1 20 20 ALA C C 13 177.780 0.043 . 1 . . . . 20 A C . 16873 5 110 . 1 1 20 20 ALA CA C 13 50.691 0.038 . 1 . . . . 20 A CA . 16873 5 111 . 1 1 20 20 ALA CB C 13 23.660 0.006 . 1 . . . . 20 A CB . 16873 5 112 . 1 1 20 20 ALA N N 15 125.436 0.091 . 1 . . . . 20 A N . 16873 5 113 . 1 1 21 21 VAL C C 13 174.983 0.076 . 1 . . . . 21 V C . 16873 5 114 . 1 1 21 21 VAL CA C 13 63.504 0.086 . 1 . . . . 21 V CA . 16873 5 115 . 1 1 21 21 VAL CB C 13 31.924 0.073 . 1 . . . . 21 V CB . 16873 5 116 . 1 1 21 21 VAL CG2 C 13 20.927 0.011 . 2 . . . . 21 V CG2 . 16873 5 117 . 1 1 21 21 VAL N N 15 116.501 0.020 . 1 . . . . 21 V N . 16873 5 118 . 1 1 22 22 ASP C C 13 175.085 0.057 . 1 . . . . 22 D C . 16873 5 119 . 1 1 22 22 ASP CA C 13 52.486 0.058 . 1 . . . . 22 D CA . 16873 5 120 . 1 1 22 22 ASP CB C 13 42.237 0.049 . 1 . . . . 22 D CB . 16873 5 121 . 1 1 22 22 ASP CG C 13 179.871 0.065 . 1 . . . . 22 D CG . 16873 5 122 . 1 1 22 22 ASP N N 15 115.526 0.047 . 1 . . . . 22 D N . 16873 5 123 . 1 1 23 23 ALA C C 13 179.812 0.023 . 1 . . . . 23 A C . 16873 5 124 . 1 1 23 23 ALA CA C 13 54.437 0.081 . 1 . . . . 23 A CA . 16873 5 125 . 1 1 23 23 ALA CB C 13 18.283 0.014 . 1 . . . . 23 A CB . 16873 5 126 . 1 1 23 23 ALA N N 15 122.747 0.053 . 1 . . . . 23 A N . 16873 5 127 . 1 1 24 24 ALA C C 13 181.541 0.061 . 1 . . . . 24 A C . 16873 5 128 . 1 1 24 24 ALA CA C 13 54.599 0.136 . 1 . . . . 24 A CA . 16873 5 129 . 1 1 24 24 ALA CB C 13 18.256 0.013 . 1 . . . . 24 A CB . 16873 5 130 . 1 1 24 24 ALA N N 15 120.654 0.055 . 1 . . . . 24 A N . 16873 5 131 . 1 1 25 25 THR C C 13 176.016 0.031 . 1 . . . . 25 T C . 16873 5 132 . 1 1 25 25 THR CA C 13 67.255 0.178 . 1 . . . . 25 T CA . 16873 5 133 . 1 1 25 25 THR CB C 13 67.820 0.051 . 1 . . . . 25 T CB . 16873 5 134 . 1 1 25 25 THR CG2 C 13 21.444 0.012 . 1 . . . . 25 T CG2 . 16873 5 135 . 1 1 25 25 THR N N 15 117.077 0.055 . 1 . . . . 25 T N . 16873 5 136 . 1 1 26 26 ALA CA C 13 55.067 0.019 . 1 . . . . 26 A CA . 16873 5 137 . 1 1 26 26 ALA CB C 13 17.552 0.010 . 1 . . . . 26 A CB . 16873 5 138 . 1 1 26 26 ALA N N 15 123.943 0.013 . 1 . . . . 26 A N . 16873 5 139 . 1 1 27 27 GLU C C 13 177.859 0.065 . 1 . . . . 27 E C . 16873 5 140 . 1 1 27 27 GLU CA C 13 59.086 0.055 . 1 . . . . 27 E CA . 16873 5 141 . 1 1 27 27 GLU CB C 13 29.025 0.042 . 1 . . . . 27 E CB . 16873 5 142 . 1 1 27 27 GLU CD C 13 181.688 0.086 . 1 . . . . 27 E CD . 16873 5 143 . 1 1 27 27 GLU CG C 13 35.502 0.035 . 1 . . . . 27 E CG . 16873 5 144 . 1 1 27 27 GLU N N 15 116.280 0.045 . 1 . . . . 27 E N . 16873 5 145 . 1 1 28 28 LYS C C 13 179.275 0.091 . 1 . . . . 28 K C . 16873 5 146 . 1 1 28 28 LYS CA C 13 60.265 0.066 . 1 . . . . 28 K CA . 16873 5 147 . 1 1 28 28 LYS CB C 13 32.826 0.033 . 1 . . . . 28 K CB . 16873 5 148 . 1 1 28 28 LYS CD C 13 30.137 0.013 . 1 . . . . 28 K CD . 16873 5 149 . 1 1 28 28 LYS CE C 13 42.234 0.000 . 1 . . . . 28 K CE . 16873 5 150 . 1 1 28 28 LYS CG C 13 26.541 0.014 . 1 . . . . 28 K CG . 16873 5 151 . 1 1 28 28 LYS N N 15 117.292 0.037 . 1 . . . . 28 K N . 16873 5 152 . 1 1 28 28 LYS NZ N 15 32.83 0.037 . 1 . . . . 28 K NZ* . 16873 5 153 . 1 1 29 29 VAL C C 13 179.157 0.059 . 1 . . . . 29 V C . 16873 5 154 . 1 1 29 29 VAL CA C 13 66.298 0.047 . 1 . . . . 29 V CA . 16873 5 155 . 1 1 29 29 VAL CB C 13 31.980 0.047 . 1 . . . . 29 V CB . 16873 5 156 . 1 1 29 29 VAL CG1 C 13 22.256 0.000 . 2 . . . . 29 V CG1 . 16873 5 157 . 1 1 29 29 VAL CG2 C 13 21.016 0.000 . 2 . . . . 29 V CG2 . 16873 5 158 . 1 1 29 29 VAL N N 15 119.244 0.015 . 1 . . . . 29 V N . 16873 5 159 . 1 1 30 30 PHE C C 13 179.173 0.145 . 1 . . . . 30 F C . 16873 5 160 . 1 1 30 30 PHE CA C 13 57.531 0.091 . 1 . . . . 30 F CA . 16873 5 161 . 1 1 30 30 PHE CB C 13 37.459 0.105 . 1 . . . . 30 F CB . 16873 5 162 . 1 1 30 30 PHE CD1 C 13 132.326 0.000 . 3 . . . . 30 F CD1 . 16873 5 163 . 1 1 30 30 PHE N N 15 118.557 0.152 . 1 . . . . 30 F N . 16873 5 164 . 1 1 31 31 LYS C C 13 179.814 0.066 . 1 . . . . 31 K C . 16873 5 165 . 1 1 31 31 LYS CA C 13 60.099 0.048 . 1 . . . . 31 K CA . 16873 5 166 . 1 1 31 31 LYS CB C 13 31.680 0.023 . 1 . . . . 31 K CB . 16873 5 167 . 1 1 31 31 LYS CD C 13 29.370 0.040 . 1 . . . . 31 K CD . 16873 5 168 . 1 1 31 31 LYS CE C 13 41.206 0.000 . 1 . . . . 31 K CE . 16873 5 169 . 1 1 31 31 LYS CG C 13 27.300 0.015 . 1 . . . . 31 K CG . 16873 5 170 . 1 1 31 31 LYS N N 15 120.674 0.037 . 1 . . . . 31 K N . 16873 5 171 . 1 1 31 31 LYS NZ N 15 32.26 0.037 . 1 . . . . 31 K NZ* . 16873 5 172 . 1 1 32 32 GLN C C 13 177.572 0.071 . 1 . . . . 32 Q C . 16873 5 173 . 1 1 32 32 GLN CA C 13 58.851 0.084 . 1 . . . . 32 Q CA . 16873 5 174 . 1 1 32 32 GLN CB C 13 28.940 0.041 . 1 . . . . 32 Q CB . 16873 5 175 . 1 1 32 32 GLN CD C 13 179.929 0.075 . 1 . . . . 32 Q CD . 16873 5 176 . 1 1 32 32 GLN CG C 13 34.145 0.055 . 1 . . . . 32 Q CG . 16873 5 177 . 1 1 32 32 GLN N N 15 121.156 0.092 . 1 . . . . 32 Q N . 16873 5 178 . 1 1 32 32 GLN NE2 N 15 115.853 0.078 . 1 . . . . 32 Q NE . 16873 5 179 . 1 1 33 33 TYR C C 13 178.754 0.066 . 1 . . . . 33 Y C . 16873 5 180 . 1 1 33 33 TYR CA C 13 61.660 0.120 . 1 . . . . 33 Y CA . 16873 5 181 . 1 1 33 33 TYR CB C 13 36.728 0.074 . 1 . . . . 33 Y CB . 16873 5 182 . 1 1 33 33 TYR CD1 C 13 132.680 0.000 . 3 . . . . 33 Y CD1 . 16873 5 183 . 1 1 33 33 TYR N N 15 121.016 0.302 . 1 . . . . 33 Y N . 16873 5 184 . 1 1 34 34 ALA C C 13 179.621 0.087 . 1 . . . . 34 A C . 16873 5 185 . 1 1 34 34 ALA CA C 13 56.090 0.041 . 1 . . . . 34 A CA . 16873 5 186 . 1 1 34 34 ALA CB C 13 18.074 0.046 . 1 . . . . 34 A CB . 16873 5 187 . 1 1 34 34 ALA N N 15 122.608 0.047 . 1 . . . . 34 A N . 16873 5 188 . 1 1 35 35 ASN C C 13 179.683 0.088 . 1 . . . . 35 N C . 16873 5 189 . 1 1 35 35 ASN CA C 13 57.006 0.079 . 1 . . . . 35 N CA . 16873 5 190 . 1 1 35 35 ASN CB C 13 39.321 0.050 . 1 . . . . 35 N CB . 16873 5 191 . 1 1 35 35 ASN CG C 13 176.075 0.062 . 1 . . . . 35 N CG . 16873 5 192 . 1 1 35 35 ASN N N 15 118.168 0.021 . 1 . . . . 35 N N . 16873 5 193 . 1 1 35 35 ASN ND2 N 15 113.343 0.024 . 1 . . . . 35 N ND . 16873 5 194 . 1 1 36 36 ASP C C 13 176.171 0.069 . 1 . . . . 36 D C . 16873 5 195 . 1 1 36 36 ASP CA C 13 55.937 0.051 . 1 . . . . 36 D CA . 16873 5 196 . 1 1 36 36 ASP CB C 13 38.321 0.040 . 1 . . . . 36 D CB . 16873 5 197 . 1 1 36 36 ASP CG C 13 177.767 0.053 . 1 . . . . 36 D CG . 16873 5 198 . 1 1 36 36 ASP N N 15 121.097 0.102 . 1 . . . . 36 D N . 16873 5 199 . 1 1 37 37 ASN C C 13 174.268 0.074 . 1 . . . . 37 N C . 16873 5 200 . 1 1 37 37 ASN CA C 13 53.535 0.038 . 1 . . . . 37 N CA . 16873 5 201 . 1 1 37 37 ASN CB C 13 40.328 0.075 . 1 . . . . 37 N CB . 16873 5 202 . 1 1 37 37 ASN CG C 13 176.824 0.076 . 1 . . . . 37 N CG . 16873 5 203 . 1 1 37 37 ASN N N 15 114.861 0.051 . 1 . . . . 37 N N . 16873 5 204 . 1 1 37 37 ASN ND2 N 15 114.399 0.063 . 1 . . . . 37 N ND . 16873 5 205 . 1 1 38 38 GLY C C 13 174.015 0.066 . 1 . . . . 38 G C . 16873 5 206 . 1 1 38 38 GLY CA C 13 46.847 0.116 . 1 . . . . 38 G CA . 16873 5 207 . 1 1 38 38 GLY N N 15 108.442 0.039 . 1 . . . . 38 G N . 16873 5 208 . 1 1 39 39 VAL C C 13 175.225 0.179 . 1 . . . . 39 V C . 16873 5 209 . 1 1 39 39 VAL CA C 13 61.727 0.057 . 1 . . . . 39 V CA . 16873 5 210 . 1 1 39 39 VAL CB C 13 31.948 0.055 . 1 . . . . 39 V CB . 16873 5 211 . 1 1 39 39 VAL CG1 C 13 21.997 0.054 . 2 . . . . 39 V CG1 . 16873 5 212 . 1 1 39 39 VAL N N 15 121.661 0.029 . 1 . . . . 39 V N . 16873 5 213 . 1 1 40 40 ASP C C 13 174.997 0.083 . 1 . . . . 40 D C . 16873 5 214 . 1 1 40 40 ASP CA C 13 52.733 0.226 . 1 . . . . 40 D CA . 16873 5 215 . 1 1 40 40 ASP CB C 13 41.566 0.048 . 1 . . . . 40 D CB . 16873 5 216 . 1 1 40 40 ASP CG C 13 180.627 0.064 . 1 . . . . 40 D CG . 16873 5 217 . 1 1 40 40 ASP N N 15 130.938 0.071 . 1 . . . . 40 D N . 16873 5 218 . 1 1 41 41 GLY C C 13 172.840 0.008 . 1 . . . . 41 G C . 16873 5 219 . 1 1 41 41 GLY CA C 13 45.095 0.095 . 1 . . . . 41 G CA . 16873 5 220 . 1 1 41 41 GLY N N 15 108.134 0.061 . 1 . . . . 41 G N . 16873 5 221 . 1 1 42 42 GLU C C 13 177.926 0.072 . 1 . . . . 42 E C . 16873 5 222 . 1 1 42 42 GLU CA C 13 55.011 0.070 . 1 . . . . 42 E CA . 16873 5 223 . 1 1 42 42 GLU CB C 13 31.256 0.060 . 1 . . . . 42 E CB . 16873 5 224 . 1 1 42 42 GLU CD C 13 181.315 0.078 . 1 . . . . 42 E CD . 16873 5 225 . 1 1 42 42 GLU CG C 13 35.470 0.081 . 1 . . . . 42 E CG . 16873 5 226 . 1 1 42 42 GLU N N 15 118.753 0.009 . 1 . . . . 42 E N . 16873 5 227 . 1 1 43 43 TRP C C 13 177.521 0.010 . 1 . . . . 43 W C . 16873 5 228 . 1 1 43 43 TRP CA C 13 57.474 0.067 . 1 . . . . 43 W CA . 16873 5 229 . 1 1 43 43 TRP CB C 13 33.892 0.056 . 1 . . . . 43 W CB . 16873 5 230 . 1 1 43 43 TRP N N 15 124.909 0.044 . 1 . . . . 43 W N . 16873 5 231 . 1 1 44 44 THR C C 13 173.979 0.000 . 1 . . . . 44 T C . 16873 5 232 . 1 1 44 44 THR CA C 13 60.974 0.042 . 1 . . . . 44 T CA . 16873 5 233 . 1 1 44 44 THR CB C 13 73.048 0.029 . 1 . . . . 44 T CB . 16873 5 234 . 1 1 44 44 THR CG2 C 13 21.031 0.021 . 1 . . . . 44 T CG2 . 16873 5 235 . 1 1 44 44 THR N N 15 109.266 0.008 . 1 . . . . 44 T N . 16873 5 236 . 1 1 45 45 TYR C C 13 171.892 0.066 . 1 . . . . 45 Y C . 16873 5 237 . 1 1 45 45 TYR CA C 13 57.895 0.052 . 1 . . . . 45 Y CA . 16873 5 238 . 1 1 45 45 TYR CB C 13 43.086 0.228 . 1 . . . . 45 Y CB . 16873 5 239 . 1 1 45 45 TYR N N 15 118.680 0.113 . 1 . . . . 45 Y N . 16873 5 240 . 1 1 46 46 ASP C C 13 176.195 0.087 . 1 . . . . 46 D C . 16873 5 241 . 1 1 46 46 ASP CA C 13 50.843 0.070 . 1 . . . . 46 D CA . 16873 5 242 . 1 1 46 46 ASP CB C 13 42.301 0.133 . 1 . . . . 46 D CB . 16873 5 243 . 1 1 46 46 ASP CG C 13 180.122 0.089 . 1 . . . . 46 D CG . 16873 5 244 . 1 1 46 46 ASP N N 15 126.332 0.059 . 1 . . . . 46 D N . 16873 5 245 . 1 1 47 47 ASP C C 13 177.390 0.066 . 1 . . . . 47 D C . 16873 5 246 . 1 1 47 47 ASP CA C 13 54.705 0.108 . 1 . . . . 47 D CA . 16873 5 247 . 1 1 47 47 ASP CB C 13 43.022 0.043 . 1 . . . . 47 D CB . 16873 5 248 . 1 1 47 47 ASP CG C 13 179.772 0.032 . 1 . . . . 47 D CG . 16873 5 249 . 1 1 47 47 ASP N N 15 123.325 0.068 . 1 . . . . 47 D N . 16873 5 250 . 1 1 48 48 ALA C C 13 179.693 0.089 . 1 . . . . 48 A C . 16873 5 251 . 1 1 48 48 ALA CA C 13 54.042 0.059 . 1 . . . . 48 A CA . 16873 5 252 . 1 1 48 48 ALA CB C 13 19.035 0.014 . 1 . . . . 48 A CB . 16873 5 253 . 1 1 48 48 ALA N N 15 118.830 0.055 . 1 . . . . 48 A N . 16873 5 254 . 1 1 49 49 THR C C 13 175.849 0.060 . 1 . . . . 49 T C . 16873 5 255 . 1 1 49 49 THR CA C 13 60.252 0.029 . 1 . . . . 49 T CA . 16873 5 256 . 1 1 49 49 THR CB C 13 69.877 0.029 . 1 . . . . 49 T CB . 16873 5 257 . 1 1 49 49 THR CG2 C 13 21.619 0.010 . 1 . . . . 49 T CG2 . 16873 5 258 . 1 1 49 49 THR N N 15 104.029 0.099 . 1 . . . . 49 T N . 16873 5 259 . 1 1 50 50 LYS C C 13 175.484 0.090 . 1 . . . . 50 K C . 16873 5 260 . 1 1 50 50 LYS CA C 13 55.536 0.051 . 1 . . . . 50 K CA . 16873 5 261 . 1 1 50 50 LYS CB C 13 28.121 0.094 . 1 . . . . 50 K CB . 16873 5 262 . 1 1 50 50 LYS CE C 13 43.291 0.038 . 1 . . . . 50 K CE . 16873 5 263 . 1 1 50 50 LYS CG C 13 24.360 0.043 . 1 . . . . 50 K CG . 16873 5 264 . 1 1 50 50 LYS N N 15 119.870 0.035 . 1 . . . . 50 K N . 16873 5 265 . 1 1 50 50 LYS NZ N 15 34.12 0.035 . 1 . . . . 50 K NZ* . 16873 5 266 . 1 1 51 51 THR C C 13 174.479 0.032 . 1 . . . . 51 T C . 16873 5 267 . 1 1 51 51 THR CA C 13 62.508 0.055 . 1 . . . . 51 T CA . 16873 5 268 . 1 1 51 51 THR CB C 13 71.648 0.033 . 1 . . . . 51 T CB . 16873 5 269 . 1 1 51 51 THR CG2 C 13 21.381 0.089 . 1 . . . . 51 T CG2 . 16873 5 270 . 1 1 51 51 THR N N 15 111.947 0.044 . 1 . . . . 51 T N . 16873 5 271 . 1 1 52 52 PHE C C 13 175.700 0.082 . 1 . . . . 52 F C . 16873 5 272 . 1 1 52 52 PHE CA C 13 56.573 0.043 . 1 . . . . 52 F CA . 16873 5 273 . 1 1 52 52 PHE CB C 13 42.714 0.067 . 1 . . . . 52 F CB . 16873 5 274 . 1 1 52 52 PHE N N 15 130.299 0.047 . 1 . . . . 52 F N . 16873 5 275 . 1 1 53 53 THR C C 13 172.268 0.084 . 1 . . . . 53 T C . 16873 5 276 . 1 1 53 53 THR CA C 13 60.221 0.082 . 1 . . . . 53 T CA . 16873 5 277 . 1 1 53 53 THR CB C 13 71.900 0.214 . 1 . . . . 53 T CB . 16873 5 278 . 1 1 53 53 THR CG2 C 13 21.118 0.055 . 1 . . . . 53 T CG2 . 16873 5 279 . 1 1 53 53 THR N N 15 112.055 0.055 . 1 . . . . 53 T N . 16873 5 280 . 1 1 54 54 VAL C C 13 172.716 0.127 . 1 . . . . 54 V C . 16873 5 281 . 1 1 54 54 VAL CA C 13 58.437 0.076 . 1 . . . . 54 V CA . 16873 5 282 . 1 1 54 54 VAL CB C 13 32.718 0.070 . 1 . . . . 54 V CB . 16873 5 283 . 1 1 54 54 VAL CG1 C 13 21.834 0.001 . 2 . . . . 54 V CG1 . 16873 5 284 . 1 1 54 54 VAL CG2 C 13 19.716 0.018 . 2 . . . . 54 V CG2 . 16873 5 285 . 1 1 54 54 VAL N N 15 118.355 0.068 . 1 . . . . 54 V N . 16873 5 286 . 1 1 55 55 THR C C 13 174.331 0.049 . 1 . . . . 55 T C . 16873 5 287 . 1 1 55 55 THR CA C 13 61.253 0.114 . 1 . . . . 55 T CA . 16873 5 288 . 1 1 55 55 THR CB C 13 71.987 0.087 . 1 . . . . 55 T CB . 16873 5 289 . 1 1 55 55 THR CG2 C 13 21.480 0.050 . 1 . . . . 55 T CG2 . 16873 5 290 . 1 1 55 55 THR N N 15 123.998 0.045 . 1 . . . . 55 T N . 16873 5 291 . 1 1 56 56 GLU C C 13 180.478 0.138 . 1 . . . . 56 E C . 16873 5 292 . 1 1 56 56 GLU CA C 13 57.576 0.079 . 1 . . . . 56 E CA . 16873 5 293 . 1 1 56 56 GLU CB C 13 33.215 0.017 . 1 . . . . 56 E CB . 16873 5 294 . 1 1 56 56 GLU CD C 13 183.197 0.024 . 1 . . . . 56 E CD . 16873 5 295 . 1 1 56 56 GLU CG C 13 38.688 0.054 . 1 . . . . 56 E CG . 16873 5 296 . 1 1 56 56 GLU N N 15 131.198 0.098 . 1 . . . . 56 E N . 16873 5 stop_ save_