################################### # 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 27016 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27016 1 2 '3D HNCA' . . . 27016 1 3 '3D HNCO' . . . 27016 1 4 '3D HNCACB' . . . 27016 1 5 '3D HN(CO)CA' . . . 27016 1 6 '3D HN(CA)CO' . . . 27016 1 7 '3D CBCA(CO)NH' . . . 27016 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS C C 13 175.581 . . 1 . . . . . 2 K C . 27016 1 2 . 1 1 2 2 LYS CA C 13 55.999 . . 1 . . . . . 2 K CA . 27016 1 3 . 1 1 2 2 LYS CB C 13 32.740 . . 1 . . . . . 2 K CB . 27016 1 4 . 1 1 3 3 HIS H H 1 8.401 . . 1 . . . . . 3 H HN . 27016 1 5 . 1 1 3 3 HIS C C 13 174.236 . . 1 . . . . . 3 H C . 27016 1 6 . 1 1 3 3 HIS CA C 13 55.551 . . 1 . . . . . 3 H CA . 27016 1 7 . 1 1 3 3 HIS CB C 13 29.774 . . 1 . . . . . 3 H CB . 27016 1 8 . 1 1 3 3 HIS N N 15 120.949 . . 1 . . . . . 3 H N . 27016 1 9 . 1 1 4 4 HIS H H 1 8.491 . . 1 . . . . . 4 H HN . 27016 1 10 . 1 1 4 4 HIS N N 15 121.040 . . 1 . . . . . 4 H N . 27016 1 11 . 1 1 10 10 HIS C C 13 175.260 . . 1 . . . . . 10 H C . 27016 1 12 . 1 1 10 10 HIS CA C 13 55.927 . . 1 . . . . . 10 H CA . 27016 1 13 . 1 1 10 10 HIS CB C 13 29.636 . . 1 . . . . . 10 H CB . 27016 1 14 . 1 1 11 11 GLY H H 1 8.399 . . 1 . . . . . 11 G HN . 27016 1 15 . 1 1 11 11 GLY C C 13 174.284 . . 1 . . . . . 11 G C . 27016 1 16 . 1 1 11 11 GLY CA C 13 45.279 . . 1 . . . . . 11 G CA . 27016 1 17 . 1 1 11 11 GLY N N 15 110.626 . . 1 . . . . . 11 G N . 27016 1 18 . 1 1 12 12 GLY H H 1 8.169 . . 1 . . . . . 12 G HN . 27016 1 19 . 1 1 12 12 GLY C C 13 173.680 . . 1 . . . . . 12 G C . 27016 1 20 . 1 1 12 12 GLY CA C 13 44.769 . . 1 . . . . . 12 G CA . 27016 1 21 . 1 1 12 12 GLY N N 15 108.788 . . 1 . . . . . 12 G N . 27016 1 22 . 1 1 13 13 LEU H H 1 8.011 . . 1 . . . . . 13 L HN . 27016 1 23 . 1 1 13 13 LEU C C 13 177.063 . . 1 . . . . . 13 L C . 27016 1 24 . 1 1 13 13 LEU CA C 13 55.011 . . 1 . . . . . 13 L CA . 27016 1 25 . 1 1 13 13 LEU CB C 13 46.425 . . 1 . . . . . 13 L CB . 27016 1 26 . 1 1 13 13 LEU N N 15 121.446 . . 1 . . . . . 13 L N . 27016 1 27 . 1 1 14 14 VAL H H 1 8.018 . . 1 . . . . . 14 V HN . 27016 1 28 . 1 1 14 14 VAL C C 13 174.098 . . 1 . . . . . 14 V C . 27016 1 29 . 1 1 14 14 VAL CA C 13 59.608 . . 1 . . . . . 14 V CA . 27016 1 30 . 1 1 14 14 VAL CB C 13 32.335 . . 1 . . . . . 14 V CB . 27016 1 31 . 1 1 14 14 VAL N N 15 123.044 . . 1 . . . . . 14 V N . 27016 1 32 . 1 1 15 15 PRO C C 13 176.652 . . 1 . . . . . 15 P C . 27016 1 33 . 1 1 15 15 PRO CA C 13 62.947 . . 1 . . . . . 15 P CA . 27016 1 34 . 1 1 15 15 PRO CB C 13 31.720 . . 1 . . . . . 15 P CB . 27016 1 35 . 1 1 16 16 ARG H H 1 8.377 . . 1 . . . . . 16 R HN . 27016 1 36 . 1 1 16 16 ARG C C 13 176.888 . . 1 . . . . . 16 R C . 27016 1 37 . 1 1 16 16 ARG CA C 13 56.322 . . 1 . . . . . 16 R CA . 27016 1 38 . 1 1 16 16 ARG CB C 13 30.622 . . 1 . . . . . 16 R CB . 27016 1 39 . 1 1 16 16 ARG N N 15 122.221 . . 1 . . . . . 16 R N . 27016 1 40 . 1 1 17 17 GLY H H 1 8.369 . . 1 . . . . . 17 G HN . 27016 1 41 . 1 1 17 17 GLY C C 13 173.955 . . 1 . . . . . 17 G C . 27016 1 42 . 1 1 17 17 GLY CA C 13 44.920 . . 1 . . . . . 17 G CA . 27016 1 43 . 1 1 17 17 GLY N N 15 110.470 . . 1 . . . . . 17 G N . 27016 1 44 . 1 1 18 18 SER H H 1 8.071 . . 1 . . . . . 18 S HN . 27016 1 45 . 1 1 18 18 SER C C 13 174.260 . . 1 . . . . . 18 S C . 27016 1 46 . 1 1 18 18 SER CA C 13 58.200 . . 1 . . . . . 18 S CA . 27016 1 47 . 1 1 18 18 SER CB C 13 63.625 . . 1 . . . . . 18 S CB . 27016 1 48 . 1 1 18 18 SER N N 15 115.505 . . 1 . . . . . 18 S N . 27016 1 49 . 1 1 19 19 HIS H H 1 8.425 . . 1 . . . . . 19 H HN . 27016 1 50 . 1 1 19 19 HIS C C 13 175.085 . . 1 . . . . . 19 H C . 27016 1 51 . 1 1 19 19 HIS CA C 13 55.735 . . 1 . . . . . 19 H CA . 27016 1 52 . 1 1 19 19 HIS CB C 13 29.337 . . 1 . . . . . 19 H CB . 27016 1 53 . 1 1 19 19 HIS N N 15 120.625 . . 1 . . . . . 19 H N . 27016 1 54 . 1 1 20 20 GLY H H 1 8.313 . . 1 . . . . . 20 G HN . 27016 1 55 . 1 1 20 20 GLY C C 13 174.019 . . 1 . . . . . 20 G C . 27016 1 56 . 1 1 20 20 GLY CA C 13 45.108 . . 1 . . . . . 20 G CA . 27016 1 57 . 1 1 20 20 GLY N N 15 110.221 . . 1 . . . . . 20 G N . 27016 1 58 . 1 1 21 21 SER H H 1 8.159 . . 1 . . . . . 21 S HN . 27016 1 59 . 1 1 21 21 SER C C 13 174.181 . . 1 . . . . . 21 S C . 27016 1 60 . 1 1 21 21 SER CA C 13 58.216 . . 1 . . . . . 21 S CA . 27016 1 61 . 1 1 21 21 SER CB C 13 63.607 . . 1 . . . . . 21 S CB . 27016 1 62 . 1 1 21 21 SER N N 15 115.787 . . 1 . . . . . 21 S N . 27016 1 63 . 1 1 22 22 ASP H H 1 8.297 . . 1 . . . . . 22 D HN . 27016 1 64 . 1 1 22 22 ASP C C 13 176.023 . . 1 . . . . . 22 D C . 27016 1 65 . 1 1 22 22 ASP CA C 13 54.118 . . 1 . . . . . 22 D CA . 27016 1 66 . 1 1 22 22 ASP CB C 13 40.624 . . 1 . . . . . 22 D CB . 27016 1 67 . 1 1 22 22 ASP N N 15 122.087 . . 1 . . . . . 22 D N . 27016 1 68 . 1 1 23 23 GLU H H 1 8.137 . . 1 . . . . . 23 E HN . 27016 1 69 . 1 1 23 23 GLU C C 13 176.711 . . 1 . . . . . 23 E C . 27016 1 70 . 1 1 23 23 GLU CA C 13 56.562 . . 1 . . . . . 23 E CA . 27016 1 71 . 1 1 23 23 GLU CB C 13 29.857 . . 1 . . . . . 23 E CB . 27016 1 72 . 1 1 23 23 GLU N N 15 120.780 . . 1 . . . . . 23 E N . 27016 1 73 . 1 1 24 24 GLY H H 1 8.241 . . 1 . . . . . 24 G HN . 27016 1 74 . 1 1 24 24 GLY C C 13 173.529 . . 1 . . . . . 24 G C . 27016 1 75 . 1 1 24 24 GLY CA C 13 44.855 . . 1 . . . . . 24 G CA . 27016 1 76 . 1 1 24 24 GLY N N 15 109.594 . . 1 . . . . . 24 G N . 27016 1 77 . 1 1 25 25 VAL H H 1 7.817 . . 1 . . . . . 25 V HN . 27016 1 78 . 1 1 25 25 VAL C C 13 174.385 . . 1 . . . . . 25 V C . 27016 1 79 . 1 1 25 25 VAL CA C 13 59.704 . . 1 . . . . . 25 V CA . 27016 1 80 . 1 1 25 25 VAL CB C 13 32.308 . . 1 . . . . . 25 V CB . 27016 1 81 . 1 1 25 25 VAL N N 15 121.059 . . 1 . . . . . 25 V N . 27016 1 82 . 1 1 26 26 PRO C C 13 176.566 . . 1 . . . . . 26 P C . 27016 1 83 . 1 1 26 26 PRO CA C 13 63.054 . . 1 . . . . . 26 P CA . 27016 1 84 . 1 1 26 26 PRO CB C 13 31.835 . . 1 . . . . . 26 P CB . 27016 1 85 . 1 1 27 27 ASP H H 1 8.264 . . 1 . . . . . 27 D HN . 27016 1 86 . 1 1 27 27 ASP C C 13 176.348 . . 1 . . . . . 27 D C . 27016 1 87 . 1 1 27 27 ASP CA C 13 54.648 . . 1 . . . . . 27 D CA . 27016 1 88 . 1 1 27 27 ASP CB C 13 40.742 . . 1 . . . . . 27 D CB . 27016 1 89 . 1 1 27 27 ASP N N 15 120.914 . . 1 . . . . . 27 D N . 27016 1 90 . 1 1 28 28 ALA H H 1 8.135 . . 1 . . . . . 28 A HN . 27016 1 91 . 1 1 28 28 ALA C C 13 177.699 . . 1 . . . . . 28 A C . 27016 1 92 . 1 1 28 28 ALA CA C 13 52.777 . . 1 . . . . . 28 A CA . 27016 1 93 . 1 1 28 28 ALA CB C 13 18.800 . . 1 . . . . . 28 A CB . 27016 1 94 . 1 1 28 28 ALA N N 15 123.624 . . 1 . . . . . 28 A N . 27016 1 95 . 1 1 29 29 LEU H H 1 7.962 . . 1 . . . . . 29 L HN . 27016 1 96 . 1 1 29 29 LEU C C 13 177.257 . . 1 . . . . . 29 L C . 27016 1 97 . 1 1 29 29 LEU CA C 13 54.725 . . 1 . . . . . 29 L CA . 27016 1 98 . 1 1 29 29 LEU CB C 13 41.886 . . 1 . . . . . 29 L CB . 27016 1 99 . 1 1 29 29 LEU N N 15 119.713 . . 1 . . . . . 29 L N . 27016 1 100 . 1 1 30 30 ARG H H 1 7.862 . . 1 . . . . . 30 R HN . 27016 1 101 . 1 1 30 30 ARG C C 13 175.895 . . 1 . . . . . 30 R C . 27016 1 102 . 1 1 30 30 ARG CA C 13 55.872 . . 1 . . . . . 30 R CA . 27016 1 103 . 1 1 30 30 ARG CB C 13 30.629 . . 1 . . . . . 30 R CB . 27016 1 104 . 1 1 30 30 ARG N N 15 121.727 . . 1 . . . . . 30 R N . 27016 1 105 . 1 1 31 31 ALA H H 1 8.195 . . 1 . . . . . 31 A HN . 27016 1 106 . 1 1 31 31 ALA C C 13 177.289 . . 1 . . . . . 31 A C . 27016 1 107 . 1 1 31 31 ALA CA C 13 52.237 . . 1 . . . . . 31 A CA . 27016 1 108 . 1 1 31 31 ALA CB C 13 19.061 . . 1 . . . . . 31 A CB . 27016 1 109 . 1 1 31 31 ALA N N 15 125.254 . . 1 . . . . . 31 A N . 27016 1 110 . 1 1 32 32 ASP H H 1 8.174 . . 1 . . . . . 32 D HN . 27016 1 111 . 1 1 32 32 ASP C C 13 176.215 . . 1 . . . . . 32 D C . 27016 1 112 . 1 1 32 32 ASP CA C 13 54.032 . . 1 . . . . . 32 D CA . 27016 1 113 . 1 1 32 32 ASP CB C 13 40.783 . . 1 . . . . . 32 D CB . 27016 1 114 . 1 1 32 32 ASP N N 15 119.035 . . 1 . . . . . 32 D N . 27016 1 115 . 1 1 33 33 THR H H 1 7.838 . . 1 . . . . . 33 T HN . 27016 1 116 . 1 1 33 33 THR C C 13 174.209 . . 1 . . . . . 33 T C . 27016 1 117 . 1 1 33 33 THR CA C 13 61.682 . . 1 . . . . . 33 T CA . 27016 1 118 . 1 1 33 33 THR CB C 13 69.850 . . 1 . . . . . 33 T CB . 27016 1 119 . 1 1 33 33 THR N N 15 113.898 . . 1 . . . . . 33 T N . 27016 1 120 . 1 1 34 34 VAL H H 1 7.921 . . 1 . . . . . 34 V HN . 27016 1 121 . 1 1 34 34 VAL C C 13 174.074 . . 1 . . . . . 34 V C . 27016 1 122 . 1 1 34 34 VAL CA C 13 59.872 . . 1 . . . . . 34 V CA . 27016 1 123 . 1 1 34 34 VAL CB C 13 32.341 . . 1 . . . . . 34 V CB . 27016 1 124 . 1 1 34 34 VAL N N 15 124.354 . . 1 . . . . . 34 V N . 27016 1 125 . 1 1 35 35 PRO C C 13 176.512 . . 1 . . . . . 35 P C . 27016 1 126 . 1 1 35 35 PRO CA C 13 62.760 . . 1 . . . . . 35 P CA . 27016 1 127 . 1 1 35 35 PRO CB C 13 31.756 . . 1 . . . . . 35 P CB . 27016 1 128 . 1 1 36 36 ARG H H 1 8.286 . . 1 . . . . . 36 R HN . 27016 1 129 . 1 1 36 36 ARG C C 13 175.870 . . 1 . . . . . 36 R C . 27016 1 130 . 1 1 36 36 ARG CA C 13 55.796 . . 1 . . . . . 36 R CA . 27016 1 131 . 1 1 36 36 ARG CB C 13 30.612 . . 1 . . . . . 36 R CB . 27016 1 132 . 1 1 36 36 ARG N N 15 122.063 . . 1 . . . . . 36 R N . 27016 1 133 . 1 1 37 37 ALA H H 1 8.232 . . 1 . . . . . 37 A HN . 27016 1 134 . 1 1 37 37 ALA C C 13 177.453 . . 1 . . . . . 37 A C . 27016 1 135 . 1 1 37 37 ALA CA C 13 52.234 . . 1 . . . . . 37 A CA . 27016 1 136 . 1 1 37 37 ALA CB C 13 19.511 . . 1 . . . . . 37 A CB . 27016 1 137 . 1 1 37 37 ALA N N 15 125.514 . . 1 . . . . . 37 A N . 27016 1 138 . 1 1 38 38 GLY H H 1 8.042 . . 1 . . . . . 38 G HN . 27016 1 139 . 1 1 38 38 GLY C C 13 171.337 . . 1 . . . . . 38 G C . 27016 1 140 . 1 1 38 38 GLY CA C 13 44.235 . . 1 . . . . . 38 G CA . 27016 1 141 . 1 1 38 38 GLY N N 15 108.598 . . 1 . . . . . 38 G N . 27016 1 142 . 1 1 40 40 VAL C C 13 175.827 . . 1 . . . . . 40 V C . 27016 1 143 . 1 1 40 40 VAL CA C 13 62.318 . . 1 . . . . . 40 V CA . 27016 1 144 . 1 1 40 40 VAL CB C 13 32.402 . . 1 . . . . . 40 V CB . 27016 1 145 . 1 1 41 41 ARG H H 1 8.154 . . 1 . . . . . 41 R HN . 27016 1 146 . 1 1 41 41 ARG C C 13 175.465 . . 1 . . . . . 41 R C . 27016 1 147 . 1 1 41 41 ARG CA C 13 55.606 . . 1 . . . . . 41 R CA . 27016 1 148 . 1 1 41 41 ARG CB C 13 30.620 . . 1 . . . . . 41 R CB . 27016 1 149 . 1 1 41 41 ARG N N 15 124.973 . . 1 . . . . . 41 R N . 27016 1 150 . 1 1 42 42 TYR H H 1 8.034 . . 1 . . . . . 42 Y HN . 27016 1 151 . 1 1 42 42 TYR C C 13 175.184 . . 1 . . . . . 42 Y C . 27016 1 152 . 1 1 42 42 TYR CA C 13 57.372 . . 1 . . . . . 42 Y CA . 27016 1 153 . 1 1 42 42 TYR CB C 13 38.588 . . 1 . . . . . 42 Y CB . 27016 1 154 . 1 1 42 42 TYR N N 15 121.497 . . 1 . . . . . 42 Y N . 27016 1 155 . 1 1 43 43 ALA H H 1 8.090 . . 1 . . . . . 43 A HN . 27016 1 156 . 1 1 43 43 ALA C C 13 177.069 . . 1 . . . . . 43 A C . 27016 1 157 . 1 1 43 43 ALA CA C 13 52.445 . . 1 . . . . . 43 A CA . 27016 1 158 . 1 1 43 43 ALA CB C 13 19.180 . . 1 . . . . . 43 A CB . 27016 1 159 . 1 1 43 43 ALA N N 15 125.251 . . 1 . . . . . 43 A N . 27016 1 160 . 1 1 44 44 ARG H H 1 8.074 . . 1 . . . . . 44 R HN . 27016 1 161 . 1 1 44 44 ARG C C 13 176.063 . . 1 . . . . . 44 R C . 27016 1 162 . 1 1 44 44 ARG CA C 13 55.983 . . 1 . . . . . 44 R CA . 27016 1 163 . 1 1 44 44 ARG CB C 13 30.504 . . 1 . . . . . 44 R CB . 27016 1 164 . 1 1 44 44 ARG N N 15 120.188 . . 1 . . . . . 44 R N . 27016 1 165 . 1 1 48 48 TRP C C 13 175.586 . . 1 . . . . . 48 W C . 27016 1 166 . 1 1 49 49 ILE H H 1 7.832 . . 1 . . . . . 49 I HN . 27016 1 167 . 1 1 49 49 ILE C C 13 175.947 . . 1 . . . . . 49 I C . 27016 1 168 . 1 1 49 49 ILE CA C 13 61.261 . . 1 . . . . . 49 I CA . 27016 1 169 . 1 1 49 49 ILE CB C 13 38.500 . . 1 . . . . . 49 I CB . 27016 1 170 . 1 1 49 49 ILE N N 15 123.137 . . 1 . . . . . 49 I N . 27016 1 171 . 1 1 50 50 GLY H H 1 7.634 . . 1 . . . . . 50 G HN . 27016 1 172 . 1 1 50 50 GLY C C 13 173.600 . . 1 . . . . . 50 G C . 27016 1 173 . 1 1 50 50 GLY CA C 13 44.746 . . 1 . . . . . 50 G CA . 27016 1 174 . 1 1 50 50 GLY N N 15 112.070 . . 1 . . . . . 50 G N . 27016 1 175 . 1 1 51 51 GLU H H 1 7.940 . . 1 . . . . . 51 E HN . 27016 1 176 . 1 1 51 51 GLU C C 13 175.954 . . 1 . . . . . 51 E C . 27016 1 177 . 1 1 51 51 GLU CA C 13 56.125 . . 1 . . . . . 51 E CA . 27016 1 178 . 1 1 51 51 GLU CB C 13 30.265 . . 1 . . . . . 51 E CB . 27016 1 179 . 1 1 51 51 GLU N N 15 120.500 . . 1 . . . . . 51 E N . 27016 1 180 . 1 1 52 52 ALA C C 13 177.405 . . 1 . . . . . 52 A C . 27016 1 181 . 1 1 52 52 ALA CA C 13 52.298 . . 1 . . . . . 52 A CA . 27016 1 182 . 1 1 52 52 ALA CB C 13 18.806 . . 1 . . . . . 52 A CB . 27016 1 183 . 1 1 53 53 ARG H H 1 8.120 . . 1 . . . . . 53 R HN . 27016 1 184 . 1 1 53 53 ARG C C 13 176.372 . . 1 . . . . . 53 R C . 27016 1 185 . 1 1 53 53 ARG CA C 13 55.870 . . 1 . . . . . 53 R CA . 27016 1 186 . 1 1 53 53 ARG CB C 13 30.854 . . 1 . . . . . 53 R CB . 27016 1 187 . 1 1 53 53 ARG N N 15 120.597 . . 1 . . . . . 53 R N . 27016 1 188 . 1 1 54 54 SER H H 1 8.221 . . 1 . . . . . 54 S HN . 27016 1 189 . 1 1 54 54 SER C C 13 174.126 . . 1 . . . . . 54 S C . 27016 1 190 . 1 1 54 54 SER CA C 13 58.275 . . 1 . . . . . 54 S CA . 27016 1 191 . 1 1 54 54 SER CB C 13 63.508 . . 1 . . . . . 54 S CB . 27016 1 192 . 1 1 54 54 SER N N 15 116.994 . . 1 . . . . . 54 S N . 27016 1 193 . 1 1 55 55 ASP H H 1 8.159 . . 1 . . . . . 55 D HN . 27016 1 194 . 1 1 55 55 ASP C C 13 175.741 . . 1 . . . . . 55 D C . 27016 1 195 . 1 1 55 55 ASP CA C 13 53.814 . . 1 . . . . . 55 D CA . 27016 1 196 . 1 1 55 55 ASP CB C 13 40.592 . . 1 . . . . . 55 D CB . 27016 1 197 . 1 1 55 55 ASP N N 15 122.086 . . 1 . . . . . 55 D N . 27016 1 198 . 1 1 56 56 ALA H H 1 7.906 . . 1 . . . . . 56 A HN . 27016 1 199 . 1 1 56 56 ALA C C 13 177.429 . . 1 . . . . . 56 A C . 27016 1 200 . 1 1 56 56 ALA CA C 13 52.524 . . 1 . . . . . 56 A CA . 27016 1 201 . 1 1 56 56 ALA CB C 13 18.983 . . 1 . . . . . 56 A CB . 27016 1 202 . 1 1 56 56 ALA N N 15 123.379 . . 1 . . . . . 56 A N . 27016 1 203 . 1 1 57 57 LEU H H 1 7.932 . . 1 . . . . . 57 L HN . 27016 1 204 . 1 1 57 57 LEU C C 13 176.562 . . 1 . . . . . 57 L C . 27016 1 205 . 1 1 57 57 LEU CA C 13 54.372 . . 1 . . . . . 57 L CA . 27016 1 206 . 1 1 57 57 LEU CB C 13 41.974 . . 1 . . . . . 57 L CB . 27016 1 207 . 1 1 57 57 LEU N N 15 120.174 . . 1 . . . . . 57 L N . 27016 1 208 . 1 1 58 58 ALA H H 1 7.924 . . 1 . . . . . 58 A HN . 27016 1 209 . 1 1 58 58 ALA C C 13 174.978 . . 1 . . . . . 58 A C . 27016 1 210 . 1 1 58 58 ALA CA C 13 50.219 . . 1 . . . . . 58 A CA . 27016 1 211 . 1 1 58 58 ALA CB C 13 17.682 . . 1 . . . . . 58 A CB . 27016 1 212 . 1 1 58 58 ALA N N 15 125.892 . . 1 . . . . . 58 A N . 27016 1 213 . 1 1 59 59 PRO C C 13 176.310 . . 1 . . . . . 59 P C . 27016 1 214 . 1 1 59 59 PRO CA C 13 62.589 . . 1 . . . . . 59 P CA . 27016 1 215 . 1 1 59 59 PRO CB C 13 32.020 . . 1 . . . . . 59 P CB . 27016 1 216 . 1 1 60 60 ALA H H 1 8.215 . . 1 . . . . . 60 A HN . 27016 1 217 . 1 1 60 60 ALA C C 13 176.843 . . 1 . . . . . 60 A C . 27016 1 218 . 1 1 60 60 ALA CA C 13 51.725 . . 1 . . . . . 60 A CA . 27016 1 219 . 1 1 60 60 ALA CB C 13 19.065 . . 1 . . . . . 60 A CB . 27016 1 220 . 1 1 60 60 ALA N N 15 124.534 . . 1 . . . . . 60 A N . 27016 1 221 . 1 1 61 61 ALA H H 1 8.095 . . 1 . . . . . 61 A HN . 27016 1 222 . 1 1 61 61 ALA C C 13 175.215 . . 1 . . . . . 61 A C . 27016 1 223 . 1 1 61 61 ALA CA C 13 50.203 . . 1 . . . . . 61 A CA . 27016 1 224 . 1 1 61 61 ALA CB C 13 17.703 . . 1 . . . . . 61 A CB . 27016 1 225 . 1 1 61 61 ALA N N 15 124.686 . . 1 . . . . . 61 A N . 27016 1 226 . 1 1 62 62 PRO C C 13 176.618 . . 1 . . . . . 62 P C . 27016 1 227 . 1 1 62 62 PRO CA C 13 62.785 . . 1 . . . . . 62 P CA . 27016 1 228 . 1 1 62 62 PRO CB C 13 31.769 . . 1 . . . . . 62 P CB . 27016 1 229 . 1 1 63 63 LEU H H 1 8.194 . . 1 . . . . . 63 L HN . 27016 1 230 . 1 1 63 63 LEU C C 13 177.332 . . 1 . . . . . 63 L C . 27016 1 231 . 1 1 63 63 LEU CA C 13 54.811 . . 1 . . . . . 63 L CA . 27016 1 232 . 1 1 63 63 LEU CB C 13 42.094 . . 1 . . . . . 63 L CB . 27016 1 233 . 1 1 63 63 LEU N N 15 122.248 . . 1 . . . . . 63 L N . 27016 1 234 . 1 1 64 64 GLU H H 1 8.214 . . 1 . . . . . 64 E HN . 27016 1 235 . 1 1 64 64 GLU C C 13 175.835 . . 1 . . . . . 64 E C . 27016 1 236 . 1 1 64 64 GLU CA C 13 56.133 . . 1 . . . . . 64 E CA . 27016 1 237 . 1 1 64 64 GLU CB C 13 30.071 . . 1 . . . . . 64 E CB . 27016 1 238 . 1 1 64 64 GLU N N 15 121.772 . . 1 . . . . . 64 E N . 27016 1 239 . 1 1 65 65 ARG H H 1 8.107 . . 1 . . . . . 65 R HN . 27016 1 240 . 1 1 65 65 ARG C C 13 175.623 . . 1 . . . . . 65 R C . 27016 1 241 . 1 1 65 65 ARG CA C 13 55.517 . . 1 . . . . . 65 R CA . 27016 1 242 . 1 1 65 65 ARG CB C 13 30.915 . . 1 . . . . . 65 R CB . 27016 1 243 . 1 1 65 65 ARG N N 15 121.826 . . 1 . . . . . 65 R N . 27016 1 244 . 1 1 66 66 GLU H H 1 8.310 . . 1 . . . . . 66 E HN . 27016 1 245 . 1 1 66 66 GLU C C 13 174.080 . . 1 . . . . . 66 E C . 27016 1 246 . 1 1 66 66 GLU CA C 13 54.137 . . 1 . . . . . 66 E CA . 27016 1 247 . 1 1 66 66 GLU CB C 13 29.374 . . 1 . . . . . 66 E CB . 27016 1 248 . 1 1 66 66 GLU N N 15 123.802 . . 1 . . . . . 66 E N . 27016 1 249 . 1 1 67 67 PRO C C 13 176.436 . . 1 . . . . . 67 P C . 27016 1 250 . 1 1 67 67 PRO CA C 13 62.544 . . 1 . . . . . 67 P CA . 27016 1 251 . 1 1 67 67 PRO CB C 13 31.821 . . 1 . . . . . 67 P CB . 27016 1 252 . 1 1 68 68 LEU H H 1 8.243 . . 1 . . . . . 68 L HN . 27016 1 253 . 1 1 68 68 LEU C C 13 175.243 . . 1 . . . . . 68 L C . 27016 1 254 . 1 1 68 68 LEU CA C 13 52.804 . . 1 . . . . . 68 L CA . 27016 1 255 . 1 1 68 68 LEU CB C 13 41.249 . . 1 . . . . . 68 L CB . 27016 1 256 . 1 1 68 68 LEU N N 15 123.854 . . 1 . . . . . 68 L N . 27016 1 257 . 1 1 69 69 PRO C C 13 176.785 . . 1 . . . . . 69 P C . 27016 1 258 . 1 1 69 69 PRO CA C 13 63.132 . . 1 . . . . . 69 P CA . 27016 1 259 . 1 1 69 69 PRO CB C 13 31.764 . . 1 . . . . . 69 P CB . 27016 1 260 . 1 1 70 70 ALA H H 1 8.248 . . 1 . . . . . 70 A HN . 27016 1 261 . 1 1 70 70 ALA C C 13 178.286 . . 1 . . . . . 70 A C . 27016 1 262 . 1 1 70 70 ALA CA C 13 52.942 . . 1 . . . . . 70 A CA . 27016 1 263 . 1 1 70 70 ALA CB C 13 18.670 . . 1 . . . . . 70 A CB . 27016 1 264 . 1 1 70 70 ALA N N 15 123.288 . . 1 . . . . . 70 A N . 27016 1 265 . 1 1 71 71 GLU H H 1 8.202 . . 1 . . . . . 71 E HN . 27016 1 266 . 1 1 71 71 GLU C C 13 176.323 . . 1 . . . . . 71 E C . 27016 1 267 . 1 1 71 71 GLU CA C 13 56.523 . . 1 . . . . . 71 E CA . 27016 1 268 . 1 1 71 71 GLU CB C 13 30.013 . . 1 . . . . . 71 E CB . 27016 1 269 . 1 1 71 71 GLU N N 15 118.656 . . 1 . . . . . 71 E N . 27016 1 270 . 1 1 72 72 ALA H H 1 7.952 . . 1 . . . . . 72 A HN . 27016 1 271 . 1 1 72 72 ALA C C 13 177.685 . . 1 . . . . . 72 A C . 27016 1 272 . 1 1 72 72 ALA CA C 13 52.499 . . 1 . . . . . 72 A CA . 27016 1 273 . 1 1 72 72 ALA CB C 13 18.881 . . 1 . . . . . 72 A CB . 27016 1 274 . 1 1 72 72 ALA N N 15 124.281 . . 1 . . . . . 72 A N . 27016 1 275 . 1 1 73 73 MET H H 1 8.026 . . 1 . . . . . 73 M HN . 27016 1 276 . 1 1 73 73 MET C C 13 176.735 . . 1 . . . . . 73 M C . 27016 1 277 . 1 1 73 73 MET CA C 13 55.573 . . 1 . . . . . 73 M CA . 27016 1 278 . 1 1 73 73 MET CB C 13 32.369 . . 1 . . . . . 73 M CB . 27016 1 279 . 1 1 73 73 MET N N 15 118.805 . . 1 . . . . . 73 M N . 27016 1 280 . 1 1 74 74 GLY H H 1 8.124 . . 1 . . . . . 74 G HN . 27016 1 281 . 1 1 74 74 GLY C C 13 173.798 . . 1 . . . . . 74 G C . 27016 1 282 . 1 1 74 74 GLY CA C 13 45.237 . . 1 . . . . . 74 G CA . 27016 1 283 . 1 1 74 74 GLY N N 15 109.354 . . 1 . . . . . 74 G N . 27016 1 284 . 1 1 75 75 ALA H H 1 7.895 . . 1 . . . . . 75 A HN . 27016 1 285 . 1 1 75 75 ALA C C 13 177.396 . . 1 . . . . . 75 A C . 27016 1 286 . 1 1 75 75 ALA CA C 13 52.477 . . 1 . . . . . 75 A CA . 27016 1 287 . 1 1 75 75 ALA CB C 13 18.904 . . 1 . . . . . 75 A CB . 27016 1 288 . 1 1 75 75 ALA N N 15 123.469 . . 1 . . . . . 75 A N . 27016 1 289 . 1 1 76 76 TYR H H 1 7.870 . . 1 . . . . . 76 Y HN . 27016 1 290 . 1 1 76 76 TYR C C 13 175.265 . . 1 . . . . . 76 Y C . 27016 1 291 . 1 1 76 76 TYR CA C 13 58.220 . . 1 . . . . . 76 Y CA . 27016 1 292 . 1 1 76 76 TYR CB C 13 38.548 . . 1 . . . . . 76 Y CB . 27016 1 293 . 1 1 76 76 TYR N N 15 118.844 . . 1 . . . . . 76 Y N . 27016 1 294 . 1 1 77 77 PHE H H 1 7.697 . . 1 . . . . . 77 F HN . 27016 1 295 . 1 1 77 77 PHE C C 13 174.613 . . 1 . . . . . 77 F C . 27016 1 296 . 1 1 77 77 PHE CA C 13 57.621 . . 1 . . . . . 77 F CA . 27016 1 297 . 1 1 77 77 PHE CB C 13 39.607 . . 1 . . . . . 77 F CB . 27016 1 298 . 1 1 77 77 PHE N N 15 121.280 . . 1 . . . . . 77 F N . 27016 1 299 . 1 1 78 78 ALA H H 1 7.814 . . 1 . . . . . 78 A HN . 27016 1 300 . 1 1 78 78 ALA C C 13 177.046 . . 1 . . . . . 78 A C . 27016 1 301 . 1 1 78 78 ALA CA C 13 52.121 . . 1 . . . . . 78 A CA . 27016 1 302 . 1 1 78 78 ALA CB C 13 19.207 . . 1 . . . . . 78 A CB . 27016 1 303 . 1 1 78 78 ALA N N 15 124.831 . . 1 . . . . . 78 A N . 27016 1 304 . 1 1 79 79 ILE H H 1 7.794 . . 1 . . . . . 79 I HN . 27016 1 305 . 1 1 79 79 ILE C C 13 175.868 . . 1 . . . . . 79 I C . 27016 1 306 . 1 1 79 79 ILE CA C 13 61.143 . . 1 . . . . . 79 I CA . 27016 1 307 . 1 1 79 79 ILE CB C 13 38.561 . . 1 . . . . . 79 I CB . 27016 1 308 . 1 1 79 79 ILE N N 15 119.990 . . 1 . . . . . 79 I N . 27016 1 309 . 1 1 80 80 ARG H H 1 8.175 . . 1 . . . . . 80 R HN . 27016 1 310 . 1 1 80 80 ARG C C 13 175.818 . . 1 . . . . . 80 R C . 27016 1 311 . 1 1 80 80 ARG CA C 13 55.505 . . 1 . . . . . 80 R CA . 27016 1 312 . 1 1 80 80 ARG CB C 13 30.629 . . 1 . . . . . 80 R CB . 27016 1 313 . 1 1 80 80 ARG N N 15 125.855 . . 1 . . . . . 80 R N . 27016 1 314 . 1 1 81 81 ARG H H 1 8.347 . . 1 . . . . . 81 R HN . 27016 1 315 . 1 1 81 81 ARG C C 13 176.510 . . 1 . . . . . 81 R C . 27016 1 316 . 1 1 81 81 ARG CA C 13 55.951 . . 1 . . . . . 81 R CA . 27016 1 317 . 1 1 81 81 ARG CB C 13 30.921 . . 1 . . . . . 81 R CB . 27016 1 318 . 1 1 81 81 ARG N N 15 123.879 . . 1 . . . . . 81 R N . 27016 1 319 . 1 1 82 82 THR H H 1 8.204 . . 1 . . . . . 82 T HN . 27016 1 320 . 1 1 82 82 THR C C 13 174.201 . . 1 . . . . . 82 T C . 27016 1 321 . 1 1 82 82 THR CA C 13 61.549 . . 1 . . . . . 82 T CA . 27016 1 322 . 1 1 82 82 THR CB C 13 69.791 . . 1 . . . . . 82 T CB . 27016 1 323 . 1 1 82 82 THR N N 15 114.944 . . 1 . . . . . 82 T N . 27016 1 324 . 1 1 83 83 ASP H H 1 8.204 . . 1 . . . . . 83 D HN . 27016 1 325 . 1 1 83 83 ASP C C 13 175.862 . . 1 . . . . . 83 D C . 27016 1 326 . 1 1 83 83 ASP CA C 13 54.142 . . 1 . . . . . 83 D CA . 27016 1 327 . 1 1 83 83 ASP CB C 13 40.720 . . 1 . . . . . 83 D CB . 27016 1 328 . 1 1 83 83 ASP N N 15 122.053 . . 1 . . . . . 83 D N . 27016 1 329 . 1 1 84 84 ALA H H 1 7.945 . . 1 . . . . . 84 A HN . 27016 1 330 . 1 1 84 84 ALA C C 13 177.360 . . 1 . . . . . 84 A C . 27016 1 331 . 1 1 84 84 ALA CA C 13 52.552 . . 1 . . . . . 84 A CA . 27016 1 332 . 1 1 84 84 ALA CB C 13 18.986 . . 1 . . . . . 84 A CB . 27016 1 333 . 1 1 84 84 ALA N N 15 123.396 . . 1 . . . . . 84 A N . 27016 1 334 . 1 1 85 85 ASP H H 1 8.054 . . 1 . . . . . 85 D HN . 27016 1 335 . 1 1 85 85 ASP C C 13 175.933 . . 1 . . . . . 85 D C . 27016 1 336 . 1 1 85 85 ASP CA C 13 54.213 . . 1 . . . . . 85 D CA . 27016 1 337 . 1 1 85 85 ASP CB C 13 40.526 . . 1 . . . . . 85 D CB . 27016 1 338 . 1 1 85 85 ASP N N 15 119.191 . . 1 . . . . . 85 D N . 27016 1 339 . 1 1 86 86 ASP H H 1 8.057 . . 1 . . . . . 86 D HN . 27016 1 340 . 1 1 86 86 ASP C C 13 176.387 . . 1 . . . . . 86 D C . 27016 1 341 . 1 1 86 86 ASP CA C 13 54.134 . . 1 . . . . . 86 D CA . 27016 1 342 . 1 1 86 86 ASP CB C 13 40.683 . . 1 . . . . . 86 D CB . 27016 1 343 . 1 1 86 86 ASP N N 15 121.057 . . 1 . . . . . 86 D N . 27016 1 344 . 1 1 87 87 THR H H 1 7.961 . . 1 . . . . . 87 T HN . 27016 1 345 . 1 1 87 87 THR C C 13 174.542 . . 1 . . . . . 87 T C . 27016 1 346 . 1 1 87 87 THR CA C 13 62.669 . . 1 . . . . . 87 T CA . 27016 1 347 . 1 1 87 87 THR CB C 13 69.439 . . 1 . . . . . 87 T CB . 27016 1 348 . 1 1 87 87 THR N N 15 114.328 . . 1 . . . . . 87 T N . 27016 1 349 . 1 1 88 88 VAL H H 1 7.876 . . 1 . . . . . 88 V HN . 27016 1 350 . 1 1 88 88 VAL C C 13 175.549 . . 1 . . . . . 88 V C . 27016 1 351 . 1 1 88 88 VAL CA C 13 62.156 . . 1 . . . . . 88 V CA . 27016 1 352 . 1 1 88 88 VAL CB C 13 32.390 . . 1 . . . . . 88 V CB . 27016 1 353 . 1 1 88 88 VAL N N 15 122.864 . . 1 . . . . . 88 V N . 27016 1 354 . 1 1 89 89 ALA H H 1 8.163 . . 1 . . . . . 89 A HN . 27016 1 355 . 1 1 89 89 ALA C C 13 176.925 . . 1 . . . . . 89 A C . 27016 1 356 . 1 1 89 89 ALA CA C 13 51.996 . . 1 . . . . . 89 A CA . 27016 1 357 . 1 1 89 89 ALA CB C 13 18.945 . . 1 . . . . . 89 A CB . 27016 1 358 . 1 1 89 89 ALA N N 15 128.062 . . 1 . . . . . 89 A N . 27016 1 359 . 1 1 90 90 ALA H H 1 8.096 . . 1 . . . . . 90 A HN . 27016 1 360 . 1 1 90 90 ALA C C 13 176.553 . . 1 . . . . . 90 A C . 27016 1 361 . 1 1 90 90 ALA CA C 13 52.205 . . 1 . . . . . 90 A CA . 27016 1 362 . 1 1 90 90 ALA CB C 13 19.031 . . 1 . . . . . 90 A CB . 27016 1 363 . 1 1 90 90 ALA N N 15 124.142 . . 1 . . . . . 90 A N . 27016 1 364 . 1 1 91 91 HIS H H 1 7.802 . . 1 . . . . . 91 H HN . 27016 1 365 . 1 1 91 91 HIS C C 13 178.765 . . 1 . . . . . 91 H C . 27016 1 366 . 1 1 91 91 HIS CA C 13 56.609 . . 1 . . . . . 91 H CA . 27016 1 367 . 1 1 91 91 HIS CB C 13 29.846 . . 1 . . . . . 91 H CB . 27016 1 368 . 1 1 91 91 HIS N N 15 122.683 . . 1 . . . . . 91 H N . 27016 1 stop_ save_