################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5669 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Residues 1-3 are unassigned.' _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 $sample_1 . 5669 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 GLY H H 1 8.256 0.03 . 1 . . . . . . . . 5669 1 2 . 1 1 1 1 GLY N N 15 110.878 0.1 . 1 . . . . . . . . 5669 1 3 . 1 1 3 3 THR CB C 13 69.542 0.1 . 1 . . . . . . . . 5669 1 4 . 1 1 3 3 THR HB H 1 4.231 0.03 . 1 . . . . . . . . 5669 1 5 . 1 1 3 3 THR CG2 C 13 21.544 0.1 . 1 . . . . . . . . 5669 1 6 . 1 1 3 3 THR HG21 H 1 1.132 0.03 . 1 . . . . . . . . 5669 1 7 . 1 1 3 3 THR HG22 H 1 1.132 0.03 . 1 . . . . . . . . 5669 1 8 . 1 1 3 3 THR HG23 H 1 1.132 0.03 . 1 . . . . . . . . 5669 1 9 . 1 1 4 4 SER CA C 13 58.361 0.1 . 1 . . . . . . . . 5669 1 10 . 1 1 4 4 SER HA H 1 4.393 0.03 . 1 . . . . . . . . 5669 1 11 . 1 1 4 4 SER CB C 13 63.787 0.1 . 1 . . . . . . . . 5669 1 12 . 1 1 4 4 SER HB2 H 1 3.806 0.03 . 2 . . . . . . . . 5669 1 13 . 1 1 5 5 ALA H H 1 8.071 0.03 . 1 . . . . . . . . 5669 1 14 . 1 1 5 5 ALA N N 15 125.442 0.1 . 1 . . . . . . . . 5669 1 15 . 1 1 5 5 ALA CA C 13 51.884 0.1 . 1 . . . . . . . . 5669 1 16 . 1 1 5 5 ALA HA H 1 4.432 0.03 . 1 . . . . . . . . 5669 1 17 . 1 1 5 5 ALA C C 13 177.651 0.1 . 1 . . . . . . . . 5669 1 18 . 1 1 5 5 ALA CB C 13 20.017 0.1 . 1 . . . . . . . . 5669 1 19 . 1 1 5 5 ALA HB1 H 1 1.371 0.03 . 1 . . . . . . . . 5669 1 20 . 1 1 5 5 ALA HB2 H 1 1.371 0.03 . 1 . . . . . . . . 5669 1 21 . 1 1 5 5 ALA HB3 H 1 1.371 0.03 . 1 . . . . . . . . 5669 1 22 . 1 1 6 6 MET H H 1 7.996 0.03 . 1 . . . . . . . . 5669 1 23 . 1 1 6 6 MET N N 15 118.760 0.1 . 1 . . . . . . . . 5669 1 24 . 1 1 6 6 MET CA C 13 56.813 0.1 . 1 . . . . . . . . 5669 1 25 . 1 1 6 6 MET HA H 1 4.366 0.03 . 1 . . . . . . . . 5669 1 26 . 1 1 6 6 MET C C 13 175.598 0.1 . 1 . . . . . . . . 5669 1 27 . 1 1 6 6 MET CB C 13 34.395 0.1 . 1 . . . . . . . . 5669 1 28 . 1 1 6 6 MET HB2 H 1 1.861 0.03 . 1 . . . . . . . . 5669 1 29 . 1 1 6 6 MET HB3 H 1 1.674 0.03 . 1 . . . . . . . . 5669 1 30 . 1 1 6 6 MET CG C 13 33.053 0.1 . 1 . . . . . . . . 5669 1 31 . 1 1 6 6 MET HG2 H 1 2.574 0.03 . 2 . . . . . . . . 5669 1 32 . 1 1 6 6 MET HG3 H 1 2.238 0.03 . 2 . . . . . . . . 5669 1 33 . 1 1 7 7 TRP H H 1 8.151 0.03 . 1 . . . . . . . . 5669 1 34 . 1 1 7 7 TRP N N 15 118.508 0.1 . 1 . . . . . . . . 5669 1 35 . 1 1 7 7 TRP CA C 13 53.617 0.1 . 1 . . . . . . . . 5669 1 36 . 1 1 7 7 TRP HA H 1 4.914 0.03 . 1 . . . . . . . . 5669 1 37 . 1 1 7 7 TRP C C 13 173.294 0.1 . 1 . . . . . . . . 5669 1 38 . 1 1 7 7 TRP CB C 13 31.267 0.1 . 1 . . . . . . . . 5669 1 39 . 1 1 7 7 TRP HB2 H 1 3.155 0.03 . 1 . . . . . . . . 5669 1 40 . 1 1 7 7 TRP HB3 H 1 2.879 0.03 . 1 . . . . . . . . 5669 1 41 . 1 1 7 7 TRP CD1 C 13 127.147 0.1 . 1 . . . . . . . . 5669 1 42 . 1 1 7 7 TRP HD1 H 1 6.833 0.03 . 1 . . . . . . . . 5669 1 43 . 1 1 7 7 TRP NE1 N 15 131.314 0.1 . 1 . . . . . . . . 5669 1 44 . 1 1 7 7 TRP HE1 H 1 9.559 0.03 . 1 . . . . . . . . 5669 1 45 . 1 1 7 7 TRP CE3 C 13 121.085 0.1 . 1 . . . . . . . . 5669 1 46 . 1 1 7 7 TRP HE3 H 1 7.225 0.03 . 1 . . . . . . . . 5669 1 47 . 1 1 7 7 TRP CZ2 C 13 114.522 0.1 . 1 . . . . . . . . 5669 1 48 . 1 1 7 7 TRP HZ2 H 1 6.854 0.03 . 1 . . . . . . . . 5669 1 49 . 1 1 7 7 TRP CZ3 C 13 121.918 0.1 . 1 . . . . . . . . 5669 1 50 . 1 1 7 7 TRP HZ3 H 1 7.208 0.03 . 1 . . . . . . . . 5669 1 51 . 1 1 7 7 TRP CH2 C 13 123.625 0.1 . 1 . . . . . . . . 5669 1 52 . 1 1 7 7 TRP HH2 H 1 6.749 0.03 . 1 . . . . . . . . 5669 1 53 . 1 1 8 8 ALA H H 1 8.744 0.03 . 1 . . . . . . . . 5669 1 54 . 1 1 8 8 ALA N N 15 126.281 0.1 . 1 . . . . . . . . 5669 1 55 . 1 1 8 8 ALA CA C 13 50.593 0.1 . 1 . . . . . . . . 5669 1 56 . 1 1 8 8 ALA HA H 1 4.579 0.03 . 1 . . . . . . . . 5669 1 57 . 1 1 8 8 ALA C C 13 177.697 0.1 . 1 . . . . . . . . 5669 1 58 . 1 1 8 8 ALA CB C 13 19.566 0.1 . 1 . . . . . . . . 5669 1 59 . 1 1 8 8 ALA HB1 H 1 1.101 0.03 . 1 . . . . . . . . 5669 1 60 . 1 1 8 8 ALA HB2 H 1 1.101 0.03 . 1 . . . . . . . . 5669 1 61 . 1 1 8 8 ALA HB3 H 1 1.101 0.03 . 1 . . . . . . . . 5669 1 62 . 1 1 9 9 CYS H H 1 8.830 0.03 . 1 . . . . . . . . 5669 1 63 . 1 1 9 9 CYS N N 15 128.000 0.1 . 1 . . . . . . . . 5669 1 64 . 1 1 9 9 CYS CA C 13 59.725 0.1 . 1 . . . . . . . . 5669 1 65 . 1 1 9 9 CYS HA H 1 4.577 0.03 . 1 . . . . . . . . 5669 1 66 . 1 1 9 9 CYS C C 13 178.806 0.1 . 1 . . . . . . . . 5669 1 67 . 1 1 9 9 CYS CB C 13 31.731 0.1 . 1 . . . . . . . . 5669 1 68 . 1 1 9 9 CYS HB2 H 1 3.176 0.03 . 1 . . . . . . . . 5669 1 69 . 1 1 9 9 CYS HB3 H 1 2.775 0.03 . 1 . . . . . . . . 5669 1 70 . 1 1 10 10 GLN H H 1 9.700 0.03 . 1 . . . . . . . . 5669 1 71 . 1 1 10 10 GLN N N 15 130.963 0.1 . 1 . . . . . . . . 5669 1 72 . 1 1 10 10 GLN CA C 13 57.668 0.1 . 1 . . . . . . . . 5669 1 73 . 1 1 10 10 GLN HA H 1 3.999 0.03 . 1 . . . . . . . . 5669 1 74 . 1 1 10 10 GLN C C 13 175.298 0.1 . 1 . . . . . . . . 5669 1 75 . 1 1 10 10 GLN CB C 13 28.726 0.1 . 1 . . . . . . . . 5669 1 76 . 1 1 10 10 GLN HB2 H 1 1.884 0.03 . 2 . . . . . . . . 5669 1 77 . 1 1 10 10 GLN HB3 H 1 1.811 0.03 . 2 . . . . . . . . 5669 1 78 . 1 1 10 10 GLN CG C 13 33.731 0.1 . 1 . . . . . . . . 5669 1 79 . 1 1 10 10 GLN HG2 H 1 2.230 0.03 . 2 . . . . . . . . 5669 1 80 . 1 1 10 10 GLN HG3 H 1 2.050 0.03 . 2 . . . . . . . . 5669 1 81 . 1 1 10 10 GLN NE2 N 15 113.175 0.1 . 1 . . . . . . . . 5669 1 82 . 1 1 10 10 GLN HE21 H 1 7.413 0.03 . 1 . . . . . . . . 5669 1 83 . 1 1 10 10 GLN HE22 H 1 6.873 0.03 . 1 . . . . . . . . 5669 1 84 . 1 1 11 11 HIS H H 1 9.166 0.03 . 1 . . . . . . . . 5669 1 85 . 1 1 11 11 HIS N N 15 121.319 0.1 . 1 . . . . . . . . 5669 1 86 . 1 1 11 11 HIS CA C 13 57.819 0.1 . 1 . . . . . . . . 5669 1 87 . 1 1 11 11 HIS HA H 1 4.531 0.03 . 1 . . . . . . . . 5669 1 88 . 1 1 11 11 HIS C C 13 177.073 0.1 . 1 . . . . . . . . 5669 1 89 . 1 1 11 11 HIS CB C 13 31.791 0.1 . 1 . . . . . . . . 5669 1 90 . 1 1 11 11 HIS HB2 H 1 3.160 0.03 . 2 . . . . . . . . 5669 1 91 . 1 1 11 11 HIS CD2 C 13 121.640 0.1 . 1 . . . . . . . . 5669 1 92 . 1 1 11 11 HIS HD2 H 1 7.175 0.03 . 1 . . . . . . . . 5669 1 93 . 1 1 12 12 CYS H H 1 8.991 0.03 . 1 . . . . . . . . 5669 1 94 . 1 1 12 12 CYS N N 15 119.535 0.1 . 1 . . . . . . . . 5669 1 95 . 1 1 12 12 CYS CA C 13 58.896 0.1 . 1 . . . . . . . . 5669 1 96 . 1 1 12 12 CYS HA H 1 5.102 0.03 . 1 . . . . . . . . 5669 1 97 . 1 1 12 12 CYS C C 13 178.285 0.1 . 1 . . . . . . . . 5669 1 98 . 1 1 12 12 CYS CB C 13 32.503 0.1 . 1 . . . . . . . . 5669 1 99 . 1 1 12 12 CYS HB2 H 1 3.230 0.03 . 1 . . . . . . . . 5669 1 100 . 1 1 12 12 CYS HB3 H 1 2.550 0.03 . 1 . . . . . . . . 5669 1 101 . 1 1 13 13 THR H H 1 7.703 0.03 . 1 . . . . . . . . 5669 1 102 . 1 1 13 13 THR N N 15 117.369 0.1 . 1 . . . . . . . . 5669 1 103 . 1 1 13 13 THR CA C 13 66.037 0.1 . 1 . . . . . . . . 5669 1 104 . 1 1 13 13 THR HA H 1 4.187 0.03 . 1 . . . . . . . . 5669 1 105 . 1 1 13 13 THR C C 13 172.060 0.1 . 1 . . . . . . . . 5669 1 106 . 1 1 13 13 THR CB C 13 69.884 0.1 . 1 . . . . . . . . 5669 1 107 . 1 1 13 13 THR HB H 1 4.392 0.03 . 1 . . . . . . . . 5669 1 108 . 1 1 13 13 THR CG2 C 13 21.669 0.1 . 1 . . . . . . . . 5669 1 109 . 1 1 13 13 THR HG21 H 1 1.071 0.03 . 1 . . . . . . . . 5669 1 110 . 1 1 13 13 THR HG22 H 1 1.071 0.03 . 1 . . . . . . . . 5669 1 111 . 1 1 13 13 THR HG23 H 1 1.071 0.03 . 1 . . . . . . . . 5669 1 112 . 1 1 14 14 PHE H H 1 8.804 0.03 . 1 . . . . . . . . 5669 1 113 . 1 1 14 14 PHE N N 15 126.671 0.1 . 1 . . . . . . . . 5669 1 114 . 1 1 14 14 PHE CA C 13 60.620 0.1 . 1 . . . . . . . . 5669 1 115 . 1 1 14 14 PHE HA H 1 4.042 0.03 . 1 . . . . . . . . 5669 1 116 . 1 1 14 14 PHE C C 13 174.323 0.1 . 1 . . . . . . . . 5669 1 117 . 1 1 14 14 PHE CB C 13 41.026 0.1 . 1 . . . . . . . . 5669 1 118 . 1 1 14 14 PHE HB2 H 1 3.266 0.03 . 1 . . . . . . . . 5669 1 119 . 1 1 14 14 PHE HB3 H 1 2.630 0.03 . 1 . . . . . . . . 5669 1 120 . 1 1 14 14 PHE CD1 C 13 131.961 0.1 . 1 . . . . . . . . 5669 1 121 . 1 1 14 14 PHE HD1 H 1 6.985 0.03 . 3 . . . . . . . . 5669 1 122 . 1 1 14 14 PHE CE1 C 13 131.939 0.1 . 1 . . . . . . . . 5669 1 123 . 1 1 14 14 PHE HE1 H 1 7.142 0.03 . 3 . . . . . . . . 5669 1 124 . 1 1 14 14 PHE CZ C 13 129.618 0.1 . 1 . . . . . . . . 5669 1 125 . 1 1 14 14 PHE HZ H 1 7.098 0.03 . 1 . . . . . . . . 5669 1 126 . 1 1 15 15 MET H H 1 6.973 0.03 . 1 . . . . . . . . 5669 1 127 . 1 1 15 15 MET N N 15 124.237 0.1 . 1 . . . . . . . . 5669 1 128 . 1 1 15 15 MET CA C 13 53.154 0.1 . 1 . . . . . . . . 5669 1 129 . 1 1 15 15 MET HA H 1 4.391 0.03 . 1 . . . . . . . . 5669 1 130 . 1 1 15 15 MET C C 13 173.514 0.1 . 1 . . . . . . . . 5669 1 131 . 1 1 15 15 MET CB C 13 30.370 0.1 . 1 . . . . . . . . 5669 1 132 . 1 1 15 15 MET HB2 H 1 1.517 0.03 . 1 . . . . . . . . 5669 1 133 . 1 1 15 15 MET HB3 H 1 1.364 0.03 . 1 . . . . . . . . 5669 1 134 . 1 1 15 15 MET CG C 13 31.269 0.1 . 1 . . . . . . . . 5669 1 135 . 1 1 15 15 MET HG2 H 1 2.244 0.03 . 2 . . . . . . . . 5669 1 136 . 1 1 16 16 ASN H H 1 8.656 0.03 . 1 . . . . . . . . 5669 1 137 . 1 1 16 16 ASN N N 15 124.204 0.1 . 1 . . . . . . . . 5669 1 138 . 1 1 16 16 ASN CA C 13 53.286 0.1 . 1 . . . . . . . . 5669 1 139 . 1 1 16 16 ASN HA H 1 4.364 0.03 . 1 . . . . . . . . 5669 1 140 . 1 1 16 16 ASN C C 13 174.332 0.1 . 1 . . . . . . . . 5669 1 141 . 1 1 16 16 ASN CB C 13 43.086 0.1 . 1 . . . . . . . . 5669 1 142 . 1 1 16 16 ASN HB2 H 1 1.802 0.03 . 1 . . . . . . . . 5669 1 143 . 1 1 16 16 ASN HB3 H 1 0.142 0.03 . 1 . . . . . . . . 5669 1 144 . 1 1 16 16 ASN ND2 N 15 115.639 0.1 . 1 . . . . . . . . 5669 1 145 . 1 1 16 16 ASN HD21 H 1 7.417 0.03 . 1 . . . . . . . . 5669 1 146 . 1 1 16 16 ASN HD22 H 1 7.417 0.03 . 1 . . . . . . . . 5669 1 147 . 1 1 17 17 GLN H H 1 8.608 0.03 . 1 . . . . . . . . 5669 1 148 . 1 1 17 17 GLN N N 15 116.599 0.1 . 1 . . . . . . . . 5669 1 149 . 1 1 17 17 GLN CA C 13 53.915 0.1 . 1 . . . . . . . . 5669 1 150 . 1 1 17 17 GLN HA H 1 4.236 0.03 . 1 . . . . . . . . 5669 1 151 . 1 1 17 17 GLN CB C 13 27.836 0.1 . 1 . . . . . . . . 5669 1 152 . 1 1 17 17 GLN HB2 H 1 2.262 0.03 . 1 . . . . . . . . 5669 1 153 . 1 1 17 17 GLN HB3 H 1 1.828 0.03 . 1 . . . . . . . . 5669 1 154 . 1 1 17 17 GLN CG C 13 33.206 0.1 . 1 . . . . . . . . 5669 1 155 . 1 1 17 17 GLN HG2 H 1 2.539 0.03 . 2 . . . . . . . . 5669 1 156 . 1 1 17 17 GLN HG3 H 1 2.500 0.03 . 2 . . . . . . . . 5669 1 157 . 1 1 17 17 GLN NE2 N 15 114.465 0.1 . 1 . . . . . . . . 5669 1 158 . 1 1 17 17 GLN HE21 H 1 7.896 0.03 . 1 . . . . . . . . 5669 1 159 . 1 1 17 17 GLN HE22 H 1 6.793 0.03 . 1 . . . . . . . . 5669 1 160 . 1 1 18 18 PRO CA C 13 63.827 0.1 . 1 . . . . . . . . 5669 1 161 . 1 1 18 18 PRO HA H 1 4.417 0.03 . 1 . . . . . . . . 5669 1 162 . 1 1 18 18 PRO CB C 13 31.892 0.1 . 1 . . . . . . . . 5669 1 163 . 1 1 18 18 PRO HB2 H 1 2.230 0.03 . 2 . . . . . . . . 5669 1 164 . 1 1 18 18 PRO HB3 H 1 1.866 0.03 . 2 . . . . . . . . 5669 1 165 . 1 1 18 18 PRO CG C 13 27.658 0.1 . 1 . . . . . . . . 5669 1 166 . 1 1 18 18 PRO HG2 H 1 1.990 0.03 . 2 . . . . . . . . 5669 1 167 . 1 1 18 18 PRO HG3 H 1 1.795 0.03 . 2 . . . . . . . . 5669 1 168 . 1 1 18 18 PRO CD C 13 50.445 0.1 . 1 . . . . . . . . 5669 1 169 . 1 1 18 18 PRO HD2 H 1 3.767 0.03 . 2 . . . . . . . . 5669 1 170 . 1 1 18 18 PRO HD3 H 1 3.494 0.03 . 2 . . . . . . . . 5669 1 171 . 1 1 19 19 GLY H H 1 8.675 0.03 . 1 . . . . . . . . 5669 1 172 . 1 1 19 19 GLY N N 15 107.111 0.1 . 1 . . . . . . . . 5669 1 173 . 1 1 19 19 GLY CA C 13 45.429 0.1 . 1 . . . . . . . . 5669 1 174 . 1 1 19 19 GLY HA2 H 1 3.842 0.03 . 2 . . . . . . . . 5669 1 175 . 1 1 19 19 GLY HA3 H 1 3.955 0.03 . 2 . . . . . . . . 5669 1 176 . 1 1 19 19 GLY C C 13 174.543 0.1 . 1 . . . . . . . . 5669 1 177 . 1 1 20 20 THR H H 1 7.531 0.03 . 1 . . . . . . . . 5669 1 178 . 1 1 20 20 THR N N 15 112.095 0.1 . 1 . . . . . . . . 5669 1 179 . 1 1 20 20 THR CA C 13 60.702 0.1 . 1 . . . . . . . . 5669 1 180 . 1 1 20 20 THR HA H 1 4.578 0.03 . 1 . . . . . . . . 5669 1 181 . 1 1 20 20 THR C C 13 174.861 0.1 . 1 . . . . . . . . 5669 1 182 . 1 1 20 20 THR CB C 13 71.022 0.1 . 1 . . . . . . . . 5669 1 183 . 1 1 20 20 THR HB H 1 4.442 0.03 . 1 . . . . . . . . 5669 1 184 . 1 1 20 20 THR CG2 C 13 22.357 0.1 . 1 . . . . . . . . 5669 1 185 . 1 1 20 20 THR HG21 H 1 1.421 0.03 . 1 . . . . . . . . 5669 1 186 . 1 1 20 20 THR HG22 H 1 1.421 0.03 . 1 . . . . . . . . 5669 1 187 . 1 1 20 20 THR HG23 H 1 1.421 0.03 . 1 . . . . . . . . 5669 1 188 . 1 1 21 21 GLY H H 1 8.803 0.03 . 1 . . . . . . . . 5669 1 189 . 1 1 21 21 GLY N N 15 109.950 0.1 . 1 . . . . . . . . 5669 1 190 . 1 1 21 21 GLY CA C 13 45.108 0.1 . 1 . . . . . . . . 5669 1 191 . 1 1 21 21 GLY HA2 H 1 3.634 0.03 . 2 . . . . . . . . 5669 1 192 . 1 1 21 21 GLY HA3 H 1 4.086 0.03 . 2 . . . . . . . . 5669 1 193 . 1 1 21 21 GLY C C 13 173.774 0.1 . 1 . . . . . . . . 5669 1 194 . 1 1 22 22 HIS H H 1 7.752 0.03 . 1 . . . . . . . . 5669 1 195 . 1 1 22 22 HIS N N 15 118.346 0.1 . 1 . . . . . . . . 5669 1 196 . 1 1 22 22 HIS CA C 13 55.411 0.1 . 1 . . . . . . . . 5669 1 197 . 1 1 22 22 HIS HA H 1 4.970 0.03 . 1 . . . . . . . . 5669 1 198 . 1 1 22 22 HIS C C 13 173.108 0.1 . 1 . . . . . . . . 5669 1 199 . 1 1 22 22 HIS CB C 13 33.222 0.1 . 1 . . . . . . . . 5669 1 200 . 1 1 22 22 HIS HB2 H 1 2.792 0.03 . 1 . . . . . . . . 5669 1 201 . 1 1 22 22 HIS HB3 H 1 2.688 0.03 . 1 . . . . . . . . 5669 1 202 . 1 1 22 22 HIS CD2 C 13 119.788 0.1 . 1 . . . . . . . . 5669 1 203 . 1 1 22 22 HIS HD2 H 1 6.821 0.03 . 1 . . . . . . . . 5669 1 204 . 1 1 23 23 CYS H H 1 8.752 0.03 . 1 . . . . . . . . 5669 1 205 . 1 1 23 23 CYS N N 15 123.825 0.1 . 1 . . . . . . . . 5669 1 206 . 1 1 23 23 CYS CA C 13 58.886 0.1 . 1 . . . . . . . . 5669 1 207 . 1 1 23 23 CYS HA H 1 4.191 0.03 . 1 . . . . . . . . 5669 1 208 . 1 1 23 23 CYS C C 13 178.097 0.1 . 1 . . . . . . . . 5669 1 209 . 1 1 23 23 CYS CB C 13 31.479 0.1 . 1 . . . . . . . . 5669 1 210 . 1 1 23 23 CYS HB2 H 1 3.308 0.03 . 1 . . . . . . . . 5669 1 211 . 1 1 23 23 CYS HB3 H 1 3.061 0.03 . 1 . . . . . . . . 5669 1 212 . 1 1 24 24 GLU H H 1 9.220 0.03 . 1 . . . . . . . . 5669 1 213 . 1 1 24 24 GLU N N 15 131.223 0.1 . 1 . . . . . . . . 5669 1 214 . 1 1 24 24 GLU CA C 13 58.688 0.1 . 1 . . . . . . . . 5669 1 215 . 1 1 24 24 GLU HA H 1 3.946 0.03 . 1 . . . . . . . . 5669 1 216 . 1 1 24 24 GLU C C 13 176.445 0.1 . 1 . . . . . . . . 5669 1 217 . 1 1 24 24 GLU CB C 13 30.938 0.1 . 1 . . . . . . . . 5669 1 218 . 1 1 24 24 GLU HB2 H 1 2.114 0.03 . 1 . . . . . . . . 5669 1 219 . 1 1 24 24 GLU HB3 H 1 1.934 0.03 . 1 . . . . . . . . 5669 1 220 . 1 1 24 24 GLU CG C 13 36.688 0.1 . 1 . . . . . . . . 5669 1 221 . 1 1 24 24 GLU HG2 H 1 2.292 0.03 . 2 . . . . . . . . 5669 1 222 . 1 1 24 24 GLU HG3 H 1 2.144 0.03 . 2 . . . . . . . . 5669 1 223 . 1 1 25 25 MET H H 1 8.752 0.03 . 1 . . . . . . . . 5669 1 224 . 1 1 25 25 MET N N 15 119.906 0.1 . 1 . . . . . . . . 5669 1 225 . 1 1 25 25 MET CA C 13 55.887 0.1 . 1 . . . . . . . . 5669 1 226 . 1 1 25 25 MET HA H 1 4.332 0.03 . 1 . . . . . . . . 5669 1 227 . 1 1 25 25 MET C C 13 177.440 0.1 . 1 . . . . . . . . 5669 1 228 . 1 1 25 25 MET CB C 13 32.652 0.1 . 1 . . . . . . . . 5669 1 229 . 1 1 25 25 MET HB2 H 1 1.854 0.03 . 2 . . . . . . . . 5669 1 230 . 1 1 25 25 MET HB3 H 1 1.107 0.03 . 2 . . . . . . . . 5669 1 231 . 1 1 25 25 MET CG C 13 31.762 0.1 . 1 . . . . . . . . 5669 1 232 . 1 1 25 25 MET HG2 H 1 1.898 0.03 . 2 . . . . . . . . 5669 1 233 . 1 1 25 25 MET HG3 H 1 1.541 0.03 . 2 . . . . . . . . 5669 1 234 . 1 1 26 26 CYS H H 1 8.539 0.03 . 1 . . . . . . . . 5669 1 235 . 1 1 26 26 CYS N N 15 119.610 0.1 . 1 . . . . . . . . 5669 1 236 . 1 1 26 26 CYS CA C 13 59.160 0.1 . 1 . . . . . . . . 5669 1 237 . 1 1 26 26 CYS HA H 1 4.918 0.03 . 1 . . . . . . . . 5669 1 238 . 1 1 26 26 CYS C C 13 176.653 0.1 . 1 . . . . . . . . 5669 1 239 . 1 1 26 26 CYS CB C 13 31.792 0.1 . 1 . . . . . . . . 5669 1 240 . 1 1 26 26 CYS HB2 H 1 3.157 0.03 . 1 . . . . . . . . 5669 1 241 . 1 1 26 26 CYS HB3 H 1 2.647 0.03 . 1 . . . . . . . . 5669 1 242 . 1 1 27 27 SER H H 1 7.636 0.03 . 1 . . . . . . . . 5669 1 243 . 1 1 27 27 SER N N 15 115.915 0.1 . 1 . . . . . . . . 5669 1 244 . 1 1 27 27 SER CA C 13 61.815 0.1 . 1 . . . . . . . . 5669 1 245 . 1 1 27 27 SER HA H 1 4.397 0.03 . 1 . . . . . . . . 5669 1 246 . 1 1 27 27 SER C C 13 173.387 0.1 . 1 . . . . . . . . 5669 1 247 . 1 1 27 27 SER CB C 13 63.024 0.1 . 1 . . . . . . . . 5669 1 248 . 1 1 27 27 SER HB2 H 1 4.139 0.03 . 2 . . . . . . . . 5669 1 249 . 1 1 27 27 SER HB3 H 1 3.893 0.03 . 2 . . . . . . . . 5669 1 250 . 1 1 28 28 LEU H H 1 8.141 0.03 . 1 . . . . . . . . 5669 1 251 . 1 1 28 28 LEU N N 15 125.111 0.1 . 1 . . . . . . . . 5669 1 252 . 1 1 28 28 LEU CA C 13 54.499 0.1 . 1 . . . . . . . . 5669 1 253 . 1 1 28 28 LEU HA H 1 4.576 0.03 . 1 . . . . . . . . 5669 1 254 . 1 1 28 28 LEU C C 13 176.468 0.1 . 1 . . . . . . . . 5669 1 255 . 1 1 28 28 LEU CB C 13 39.741 0.1 . 1 . . . . . . . . 5669 1 256 . 1 1 28 28 LEU HB2 H 1 1.831 0.03 . 1 . . . . . . . . 5669 1 257 . 1 1 28 28 LEU HB3 H 1 1.257 0.03 . 1 . . . . . . . . 5669 1 258 . 1 1 28 28 LEU CG C 13 27.518 0.1 . 1 . . . . . . . . 5669 1 259 . 1 1 28 28 LEU CD1 C 13 22.246 0.1 . 1 . . . . . . . . 5669 1 260 . 1 1 28 28 LEU HD11 H 1 0.712 0.03 . 2 . . . . . . . . 5669 1 261 . 1 1 28 28 LEU HD12 H 1 0.712 0.03 . 2 . . . . . . . . 5669 1 262 . 1 1 28 28 LEU HD13 H 1 0.712 0.03 . 2 . . . . . . . . 5669 1 263 . 1 1 28 28 LEU CD2 C 13 24.277 0.1 . 1 . . . . . . . . 5669 1 264 . 1 1 28 28 LEU HD21 H 1 0.410 0.03 . 2 . . . . . . . . 5669 1 265 . 1 1 28 28 LEU HD22 H 1 0.410 0.03 . 2 . . . . . . . . 5669 1 266 . 1 1 28 28 LEU HD23 H 1 0.410 0.03 . 2 . . . . . . . . 5669 1 267 . 1 1 28 28 LEU HG H 1 1.652 0.03 . 1 . . . . . . . . 5669 1 268 . 1 1 29 29 PRO CA C 13 62.595 0.1 . 1 . . . . . . . . 5669 1 269 . 1 1 29 29 PRO HA H 1 4.446 0.03 . 1 . . . . . . . . 5669 1 270 . 1 1 29 29 PRO C C 13 175.859 0.1 . 1 . . . . . . . . 5669 1 271 . 1 1 29 29 PRO CB C 13 32.200 0.1 . 1 . . . . . . . . 5669 1 272 . 1 1 29 29 PRO HB2 H 1 2.010 0.03 . 2 . . . . . . . . 5669 1 273 . 1 1 29 29 PRO HB3 H 1 1.816 0.03 . 2 . . . . . . . . 5669 1 274 . 1 1 29 29 PRO CG C 13 27.370 0.1 . 1 . . . . . . . . 5669 1 275 . 1 1 29 29 PRO HG2 H 1 2.007 0.03 . 2 . . . . . . . . 5669 1 276 . 1 1 29 29 PRO CD C 13 50.791 0.1 . 1 . . . . . . . . 5669 1 277 . 1 1 29 29 PRO HD2 H 1 3.886 0.03 . 2 . . . . . . . . 5669 1 278 . 1 1 29 29 PRO HD3 H 1 3.648 0.03 . 2 . . . . . . . . 5669 1 279 . 1 1 30 30 ARG H H 1 7.594 0.03 . 1 . . . . . . . . 5669 1 280 . 1 1 30 30 ARG N N 15 121.538 0.1 . 1 . . . . . . . . 5669 1 281 . 1 1 30 30 ARG CA C 13 57.072 0.1 . 1 . . . . . . . . 5669 1 282 . 1 1 30 30 ARG HA H 1 3.756 0.03 . 1 . . . . . . . . 5669 1 283 . 1 1 30 30 ARG C C 13 175.709 0.1 . 1 . . . . . . . . 5669 1 284 . 1 1 30 30 ARG CB C 13 30.718 0.1 . 1 . . . . . . . . 5669 1 285 . 1 1 30 30 ARG HB2 H 1 0.984 0.03 . 1 . . . . . . . . 5669 1 286 . 1 1 30 30 ARG HB3 H 1 0.488 0.03 . 1 . . . . . . . . 5669 1 287 . 1 1 30 30 ARG CG C 13 25.804 0.1 . 1 . . . . . . . . 5669 1 288 . 1 1 30 30 ARG HG2 H 1 0.841 0.03 . 2 . . . . . . . . 5669 1 289 . 1 1 30 30 ARG HG3 H 1 0.293 0.03 . 2 . . . . . . . . 5669 1 290 . 1 1 30 30 ARG CD C 13 43.197 0.1 . 1 . . . . . . . . 5669 1 291 . 1 1 30 30 ARG HD2 H 1 2.068 0.03 . 2 . . . . . . . . 5669 1 292 . 1 1 30 30 ARG HD3 H 1 1.234 0.03 . 2 . . . . . . . . 5669 1 293 . 1 1 31 31 THR H H 1 7.483 0.03 . 1 . . . . . . . . 5669 1 294 . 1 1 31 31 THR N N 15 122.118 0.1 . 1 . . . . . . . . 5669 1 295 . 1 1 31 31 THR CA C 13 62.794 0.1 . 1 . . . . . . . . 5669 1 296 . 1 1 31 31 THR HA H 1 4.016 0.03 . 1 . . . . . . . . 5669 1 297 . 1 1 31 31 THR C C 13 178.807 0.1 . 1 . . . . . . . . 5669 1 298 . 1 1 31 31 THR CB C 13 70.928 0.1 . 1 . . . . . . . . 5669 1 299 . 1 1 31 31 THR HB H 1 4.100 0.03 . 1 . . . . . . . . 5669 1 300 . 1 1 31 31 THR CG2 C 13 22.075 0.1 . 1 . . . . . . . . 5669 1 301 . 1 1 31 31 THR HG21 H 1 1.040 0.03 . 1 . . . . . . . . 5669 1 302 . 1 1 31 31 THR HG22 H 1 1.040 0.03 . 1 . . . . . . . . 5669 1 303 . 1 1 31 31 THR HG23 H 1 1.040 0.03 . 1 . . . . . . . . 5669 1 stop_ save_