################################### # 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 16500 _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' . . . 16500 1 2 '3D HNCA' . . . 16500 1 3 '3D HNCO' . . . 16500 1 4 '3D HNCACB' . . . 16500 1 5 '3D HN(CO)CA' . . . 16500 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 1 $SPARKY . . 16500 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 13 178.527 . . 1 . . . . 0 M C . 16500 1 2 . 1 1 1 1 MET CA C 13 55.119 . . 1 . . . . 0 M C . 16500 1 3 . 1 1 2 2 VAL H H 1 8.608 . . 1 . . . . 1 V H . 16500 1 4 . 1 1 2 2 VAL C C 13 175.478 . . 1 . . . . 1 V C . 16500 1 5 . 1 1 2 2 VAL CA C 13 62.314 . . 1 . . . . 1 V CA . 16500 1 6 . 1 1 2 2 VAL CB C 13 32.984 . . 1 . . . . 1 V CB . 16500 1 7 . 1 1 2 2 VAL N N 15 123.76 . . 1 . . . . 1 V N . 16500 1 8 . 1 1 3 3 LEU H H 1 8.469 . . 1 . . . . 2 L H . 16500 1 9 . 1 1 3 3 LEU C C 13 177.072 . . 1 . . . . 2 L C . 16500 1 10 . 1 1 3 3 LEU CA C 13 54.969 . . 1 . . . . 2 L CA . 16500 1 11 . 1 1 3 3 LEU CB C 13 42.638 . . 1 . . . . 2 L CB . 16500 1 12 . 1 1 3 3 LEU N N 15 127.166 . . 1 . . . . 2 L N . 16500 1 13 . 1 1 4 4 SER H H 1 8.283 . . 1 . . . . 3 S H . 16500 1 14 . 1 1 4 4 SER C C 13 174.574 . . 1 . . . . 3 S C . 16500 1 15 . 1 1 4 4 SER CA C 13 58.032 . . 1 . . . . 3 S CA . 16500 1 16 . 1 1 4 4 SER CB C 13 63.923 . . 1 . . . . 3 S CB . 16500 1 17 . 1 1 4 4 SER N N 15 117.094 . . 1 . . . . 3 S N . 16500 1 18 . 1 1 5 5 GLU H H 1 8.512 . . 1 . . . . 4 E H . 16500 1 19 . 1 1 5 5 GLU C C 13 176.801 . . 1 . . . . 4 E C . 16500 1 20 . 1 1 5 5 GLU CA C 13 56.67 . . 1 . . . . 4 E CA . 16500 1 21 . 1 1 5 5 GLU CB C 13 28.631 . . 1 . . . . 4 E CB . 16500 1 22 . 1 1 5 5 GLU N N 15 122.172 . . 1 . . . . 4 E N . 16500 1 23 . 1 1 6 6 GLY H H 1 8.435 . . 1 . . . . 5 G H . 16500 1 24 . 1 1 6 6 GLY C C 13 174.659 . . 1 . . . . 5 G C . 16500 1 25 . 1 1 6 6 GLY CA C 13 45.789 . . 1 . . . . 5 G CA . 16500 1 26 . 1 1 6 6 GLY N N 15 108.837 . . 1 . . . . 5 G N . 16500 1 27 . 1 1 7 7 GLU H H 1 8.115 . . 1 . . . . 6 E H . 16500 1 28 . 1 1 7 7 GLU C C 13 176.527 . . 1 . . . . 6 E C . 16500 1 29 . 1 1 7 7 GLU CA C 13 56.644 . . 1 . . . . 6 E CA . 16500 1 30 . 1 1 7 7 GLU CB C 13 28.698 . . 1 . . . . 6 E CB . 16500 1 31 . 1 1 7 7 GLU N N 15 120.223 . . 1 . . . . 6 E N . 16500 1 32 . 1 1 8 8 TRP H H 1 8.185 . . 1 . . . . 7 W H . 16500 1 33 . 1 1 8 8 TRP C C 13 176.57 . . 1 . . . . 7 W C . 16500 1 34 . 1 1 8 8 TRP CA C 13 58.043 . . 1 . . . . 7 W CA . 16500 1 35 . 1 1 8 8 TRP CB C 13 29.464 . . 1 . . . . 7 W CB . 16500 1 36 . 1 1 8 8 TRP N N 15 121.087 . . 1 . . . . 7 W N . 16500 1 37 . 1 1 9 9 GLN H H 1 8.101 . . 1 . . . . 8 Q H . 16500 1 38 . 1 1 9 9 GLN C C 13 176.138 . . 1 . . . . 8 Q C . 16500 1 39 . 1 1 9 9 GLN CA C 13 56.71 . . 1 . . . . 8 Q CA . 16500 1 40 . 1 1 9 9 GLN CB C 13 29.276 . . 1 . . . . 8 Q CB . 16500 1 41 . 1 1 9 9 GLN N N 15 119.752 . . 1 . . . . 8 Q N . 16500 1 42 . 1 1 10 10 LEU H H 1 7.879 . . 1 . . . . 9 L H . 16500 1 43 . 1 1 10 10 LEU C C 13 177.596 . . 1 . . . . 9 L C . 16500 1 44 . 1 1 10 10 LEU CA C 13 56.098 . . 1 . . . . 9 L CA . 16500 1 45 . 1 1 10 10 LEU CB C 13 42.306 . . 1 . . . . 9 L CB . 16500 1 46 . 1 1 10 10 LEU N N 15 121.838 . . 1 . . . . 9 L N . 16500 1 47 . 1 1 11 11 VAL H H 1 7.947 . . 1 . . . . 10 V H . 16500 1 48 . 1 1 11 11 VAL C C 13 176.184 . . 1 . . . . 10 V C . 16500 1 49 . 1 1 11 11 VAL CA C 13 63.006 . . 1 . . . . 10 V CA . 16500 1 50 . 1 1 11 11 VAL N N 15 120.742 . . 1 . . . . 10 V N . 16500 1 51 . 1 1 12 12 LEU H H 1 8.118 . . 1 . . . . 11 L H . 16500 1 52 . 1 1 12 12 LEU C C 13 177.261 . . 1 . . . . 11 L C . 16500 1 53 . 1 1 12 12 LEU CA C 13 55.584 . . 1 . . . . 11 L CA . 16500 1 54 . 1 1 12 12 LEU CB C 13 42.233 . . 1 . . . . 11 L CB . 16500 1 55 . 1 1 12 12 LEU N N 15 123.811 . . 1 . . . . 11 L N . 16500 1 56 . 1 1 13 13 HIS H H 1 8.265 . . 1 . . . . 12 H H . 16500 1 57 . 1 1 13 13 HIS C C 13 174.393 . . 1 . . . . 12 H C . 16500 1 58 . 1 1 13 13 HIS CA C 13 55.657 . . 1 . . . . 12 H CA . 16500 1 59 . 1 1 13 13 HIS CB C 13 28.647 . . 1 . . . . 12 H CB . 16500 1 60 . 1 1 13 13 HIS N N 15 117.859 . . 1 . . . . 12 H N . 16500 1 61 . 1 1 14 14 VAL H H 1 7.996 . . 1 . . . . 13 V H . 16500 1 62 . 1 1 14 14 VAL C C 13 175.856 . . 1 . . . . 13 V C . 16500 1 63 . 1 1 14 14 VAL CA C 13 62.769 . . 1 . . . . 13 V CA . 16500 1 64 . 1 1 14 14 VAL CB C 13 33.007 . . 1 . . . . 13 V CB . 16500 1 65 . 1 1 14 14 VAL N N 15 120.798 . . 1 . . . . 13 V N . 16500 1 66 . 1 1 15 15 TRP H H 1 8.259 . . 1 . . . . 14 W H . 16500 1 67 . 1 1 15 15 TRP CA C 13 57.445 . . 1 . . . . 14 W CA . 16500 1 68 . 1 1 15 15 TRP CB C 13 29.749 . . 1 . . . . 14 W CB . 16500 1 69 . 1 1 15 15 TRP N N 15 124.37 . . 1 . . . . 14 W N . 16500 1 70 . 1 1 16 16 ALA C C 13 177.366 . . 1 . . . . 15 A C . 16500 1 71 . 1 1 16 16 ALA CA C 13 52.628 . . 1 . . . . 15 A CA . 16500 1 72 . 1 1 16 16 ALA CB C 13 19.878 . . 1 . . . . 15 A CB . 16500 1 73 . 1 1 17 17 LYS H H 1 8.051 . . 1 . . . . 16 K H . 16500 1 74 . 1 1 17 17 LYS C C 13 176.77 . . 1 . . . . 16 K C . 16500 1 75 . 1 1 17 17 LYS CA C 13 56.726 . . 1 . . . . 16 K CA . 16500 1 76 . 1 1 17 17 LYS CB C 13 32.92 . . 1 . . . . 16 K CB . 16500 1 77 . 1 1 17 17 LYS N N 15 120.318 . . 1 . . . . 16 K N . 16500 1 78 . 1 1 18 18 VAL H H 1 8.069 . . 1 . . . . 17 V H . 16500 1 79 . 1 1 18 18 VAL C C 13 176.357 . . 1 . . . . 17 V C . 16500 1 80 . 1 1 18 18 VAL CA C 13 62.583 . . 1 . . . . 17 V CA . 16500 1 81 . 1 1 18 18 VAL CB C 13 32.895 . . 1 . . . . 17 V CB . 16500 1 82 . 1 1 18 18 VAL N N 15 121.219 . . 1 . . . . 17 V N . 16500 1 83 . 1 1 19 19 GLU H H 1 8.359 . . 1 . . . . 18 E H . 16500 1 84 . 1 1 19 19 GLU CA C 13 55.9 . . 1 . . . . 18 E CA . 16500 1 85 . 1 1 19 19 GLU CB C 13 28.846 . . 1 . . . . 18 E CB . 16500 1 86 . 1 1 19 19 GLU N N 15 123.665 . . 1 . . . . 18 E N . 16500 1 87 . 1 1 20 20 ALA C C 13 177.511 . . 1 . . . . 19 A C . 16500 1 88 . 1 1 20 20 ALA CA C 13 52.817 . . 1 . . . . 19 A CA . 16500 1 89 . 1 1 20 20 ALA CB C 13 19.411 . . 1 . . . . 19 A CB . 16500 1 90 . 1 1 21 21 ASP H H 1 8.351 . . 1 . . . . 20 D H . 16500 1 91 . 1 1 21 21 ASP C C 13 175.328 . . 1 . . . . 20 D C . 16500 1 92 . 1 1 21 21 ASP CA C 13 53.124 . . 1 . . . . 20 D CA . 16500 1 93 . 1 1 21 21 ASP CB C 13 38.153 . . 1 . . . . 20 D CB . 16500 1 94 . 1 1 21 21 ASP N N 15 117.807 . . 1 . . . . 20 D N . 16500 1 95 . 1 1 22 22 VAL H H 1 8.007 . . 1 . . . . 21 V H . 16500 1 96 . 1 1 22 22 VAL C C 13 176.033 . . 1 . . . . 21 V C . 16500 1 97 . 1 1 22 22 VAL CA C 13 62.456 . . 1 . . . . 21 V CA . 16500 1 98 . 1 1 22 22 VAL CB C 13 32.754 . . 1 . . . . 21 V CB . 16500 1 99 . 1 1 22 22 VAL N N 15 120.267 . . 1 . . . . 21 V N . 16500 1 100 . 1 1 23 23 ALA H H 1 8.32 . . 1 . . . . 22 A H . 16500 1 101 . 1 1 23 23 ALA C C 13 178.249 . . 1 . . . . 22 A C . 16500 1 102 . 1 1 23 23 ALA CA C 13 52.882 . . 1 . . . . 22 A CA . 16500 1 103 . 1 1 23 23 ALA CB C 13 19.127 . . 1 . . . . 22 A CB . 16500 1 104 . 1 1 23 23 ALA N N 15 126.909 . . 1 . . . . 22 A N . 16500 1 105 . 1 1 24 24 GLY H H 1 8.283 . . 1 . . . . 23 G H . 16500 1 106 . 1 1 24 24 GLY C C 13 174.243 . . 1 . . . . 23 G C . 16500 1 107 . 1 1 24 24 GLY CA C 13 45.527 . . 1 . . . . 23 G CA . 16500 1 108 . 1 1 24 24 GLY N N 15 107.736 . . 1 . . . . 23 G N . 16500 1 109 . 1 1 25 25 HIS H H 1 8.374 . . 1 . . . . 24 H H . 16500 1 110 . 1 1 25 25 HIS C C 13 175.016 . . 1 . . . . 24 H C . 16500 1 111 . 1 1 25 25 HIS CA C 13 55.414 . . 1 . . . . 24 H CA . 16500 1 112 . 1 1 25 25 HIS CB C 13 28.992 . . 1 . . . . 24 H CB . 16500 1 113 . 1 1 25 25 HIS N N 15 117.696 . . 1 . . . . 24 H N . 16500 1 114 . 1 1 26 26 GLY H H 1 8.543 . . 1 . . . . 25 G H . 16500 1 115 . 1 1 26 26 GLY C C 13 174.177 . . 1 . . . . 25 G C . 16500 1 116 . 1 1 26 26 GLY CA C 13 45.689 . . 1 . . . . 25 G CA . 16500 1 117 . 1 1 26 26 GLY N N 15 109.752 . . 1 . . . . 25 G N . 16500 1 118 . 1 1 27 27 GLN H H 1 8.338 . . 1 . . . . 26 Q H . 16500 1 119 . 1 1 27 27 GLN C C 13 175.893 . . 1 . . . . 26 Q C . 16500 1 120 . 1 1 27 27 GLN CA C 13 56.171 . . 1 . . . . 26 Q CA . 16500 1 121 . 1 1 27 27 GLN CB C 13 29.613 . . 1 . . . . 26 Q CB . 16500 1 122 . 1 1 27 27 GLN N N 15 119.752 . . 1 . . . . 26 Q N . 16500 1 123 . 1 1 28 28 ASP H H 1 8.55 . . 1 . . . . 27 D H . 16500 1 124 . 1 1 28 28 ASP C C 13 175.247 . . 1 . . . . 27 D C . 16500 1 125 . 1 1 28 28 ASP CA C 13 53.449 . . 1 . . . . 27 D CA . 16500 1 126 . 1 1 28 28 ASP CB C 13 38.198 . . 1 . . . . 27 D CB . 16500 1 127 . 1 1 28 28 ASP N N 15 120.211 . . 1 . . . . 27 D N . 16500 1 128 . 1 1 29 29 ILE H H 1 8.065 . . 1 . . . . 28 I H . 16500 1 129 . 1 1 29 29 ILE C C 13 176.017 . . 1 . . . . 28 I C . 16500 1 130 . 1 1 29 29 ILE CA C 13 61.585 . . 1 . . . . 28 I CA . 16500 1 131 . 1 1 29 29 ILE CB C 13 38.481 . . 1 . . . . 28 I CB . 16500 1 132 . 1 1 29 29 ILE N N 15 121.146 . . 1 . . . . 28 I N . 16500 1 133 . 1 1 30 30 LEU H H 1 8.134 . . 1 . . . . 29 L H . 16500 1 134 . 1 1 30 30 LEU C C 13 177.201 . . 1 . . . . 29 L C . 16500 1 135 . 1 1 30 30 LEU CA C 13 55.571 . . 1 . . . . 29 L CA . 16500 1 136 . 1 1 30 30 LEU CB C 13 42.167 . . 1 . . . . 29 L CB . 16500 1 137 . 1 1 30 30 LEU N N 15 125.229 . . 1 . . . . 29 L N . 16500 1 138 . 1 1 31 31 ILE H H 1 8.019 . . 1 . . . . 30 I H . 16500 1 139 . 1 1 31 31 ILE C C 13 176.232 . . 1 . . . . 30 I C . 16500 1 140 . 1 1 31 31 ILE CA C 13 61.47 . . 1 . . . . 30 I CA . 16500 1 141 . 1 1 31 31 ILE CB C 13 38.587 . . 1 . . . . 30 I CB . 16500 1 142 . 1 1 31 31 ILE N N 15 121.788 . . 1 . . . . 30 I N . 16500 1 143 . 1 1 32 32 ARG H H 1 8.198 . . 1 . . . . 31 R H . 16500 1 144 . 1 1 32 32 ARG C C 13 176.045 . . 1 . . . . 31 R C . 16500 1 145 . 1 1 32 32 ARG CA C 13 56.356 . . 1 . . . . 31 R CA . 16500 1 146 . 1 1 32 32 ARG N N 15 124.271 . . 1 . . . . 31 R N . 16500 1 147 . 1 1 33 33 LEU H H 1 8.103 . . 1 . . . . 32 L H . 16500 1 148 . 1 1 33 33 LEU C C 13 177.033 . . 1 . . . . 32 L C . 16500 1 149 . 1 1 33 33 LEU CA C 13 55.243 . . 1 . . . . 32 L CA . 16500 1 150 . 1 1 33 33 LEU CB C 13 42.528 . . 1 . . . . 32 L CB . 16500 1 151 . 1 1 33 33 LEU N N 15 122.972 . . 1 . . . . 32 L N . 16500 1 152 . 1 1 34 34 PHE H H 1 8.219 . . 1 . . . . 33 F H . 16500 1 153 . 1 1 34 34 PHE C C 13 175.667 . . 1 . . . . 33 F C . 16500 1 154 . 1 1 34 34 PHE CA C 13 57.751 . . 1 . . . . 33 F CA . 16500 1 155 . 1 1 34 34 PHE CB C 13 39.625 . . 1 . . . . 33 F CB . 16500 1 156 . 1 1 34 34 PHE N N 15 121.003 . . 1 . . . . 33 F N . 16500 1 157 . 1 1 35 35 LYS H H 1 8.187 . . 1 . . . . 34 K H . 16500 1 158 . 1 1 35 35 LYS C C 13 176.169 . . 1 . . . . 34 K C . 16500 1 159 . 1 1 35 35 LYS CA C 13 56.285 . . 1 . . . . 34 K CA . 16500 1 160 . 1 1 35 35 LYS CB C 13 33.154 . . 1 . . . . 34 K CB . 16500 1 161 . 1 1 35 35 LYS N N 15 122.75 . . 1 . . . . 34 K N . 16500 1 162 . 1 1 36 36 SER H H 1 8.168 . . 1 . . . . 35 S H . 16500 1 163 . 1 1 36 36 SER C C 13 173.861 . . 1 . . . . 35 S C . 16500 1 164 . 1 1 36 36 SER CA C 13 58.304 . . 1 . . . . 35 S CA . 16500 1 165 . 1 1 36 36 SER CB C 13 63.91 . . 1 . . . . 35 S CB . 16500 1 166 . 1 1 36 36 SER N N 15 116.485 . . 1 . . . . 35 S N . 16500 1 167 . 1 1 37 37 HIS H H 1 8.484 . . 1 . . . . 36 H H . 16500 1 168 . 1 1 37 37 HIS CA C 13 53.48 . . 1 . . . . 36 H CA . 16500 1 169 . 1 1 37 37 HIS CB C 13 28.78 . . 1 . . . . 36 H CB . 16500 1 170 . 1 1 37 37 HIS N N 15 120.219 . . 1 . . . . 36 H N . 16500 1 171 . 1 1 38 38 PRO C C 13 177.06 . . 1 . . . . 37 P C . 16500 1 172 . 1 1 38 38 PRO CA C 13 63.408 . . 1 . . . . 37 P CA . 16500 1 173 . 1 1 38 38 PRO CB C 13 32.118 . . 1 . . . . 37 P CB . 16500 1 174 . 1 1 39 39 GLU H H 1 8.626 . . 1 . . . . 38 E H . 16500 1 175 . 1 1 39 39 GLU C C 13 176.352 . . 1 . . . . 38 E C . 16500 1 176 . 1 1 39 39 GLU CA C 13 56.065 . . 1 . . . . 38 E CA . 16500 1 177 . 1 1 39 39 GLU CB C 13 28.981 . . 1 . . . . 38 E CB . 16500 1 178 . 1 1 39 39 GLU N N 15 121.158 . . 1 . . . . 38 E N . 16500 1 179 . 1 1 40 40 THR H H 1 8.247 . . 1 . . . . 39 T H . 16500 1 180 . 1 1 40 40 THR C C 13 174.401 . . 1 . . . . 39 T C . 16500 1 181 . 1 1 40 40 THR CA C 13 62.209 . . 1 . . . . 39 T CA . 16500 1 182 . 1 1 40 40 THR CB C 13 69.745 . . 1 . . . . 39 T CB . 16500 1 183 . 1 1 40 40 THR N N 15 116.417 . . 1 . . . . 39 T N . 16500 1 184 . 1 1 41 41 LEU H H 1 8.269 . . 1 . . . . 40 L H . 16500 1 185 . 1 1 41 41 LEU C C 13 177.28 . . 1 . . . . 40 L C . 16500 1 186 . 1 1 41 41 LEU CA C 13 55.438 . . 1 . . . . 40 L CA . 16500 1 187 . 1 1 41 41 LEU CB C 13 42.369 . . 1 . . . . 40 L CB . 16500 1 188 . 1 1 41 41 LEU N N 15 124.871 . . 1 . . . . 40 L N . 16500 1 189 . 1 1 42 42 GLU H H 1 8.297 . . 1 . . . . 41 E H . 16500 1 190 . 1 1 42 42 GLU C C 13 176.134 . . 1 . . . . 41 E C . 16500 1 191 . 1 1 42 42 GLU CA C 13 56.16 . . 1 . . . . 41 E CA . 16500 1 192 . 1 1 42 42 GLU CB C 13 28.84 . . 1 . . . . 41 E CB . 16500 1 193 . 1 1 42 42 GLU N N 15 121.411 . . 1 . . . . 41 E N . 16500 1 194 . 1 1 43 43 LYS H H 1 8.221 . . 1 . . . . 42 K H . 16500 1 195 . 1 1 43 43 LYS C C 13 176.378 . . 1 . . . . 42 K C . 16500 1 196 . 1 1 43 43 LYS CA C 13 56.733 . . 1 . . . . 42 K CA . 16500 1 197 . 1 1 43 43 LYS CB C 13 32.983 . . 1 . . . . 42 K CB . 16500 1 198 . 1 1 43 43 LYS N N 15 122.069 . . 1 . . . . 42 K N . 16500 1 199 . 1 1 44 44 PHE H H 1 8.172 . . 1 . . . . 43 F H . 16500 1 200 . 1 1 44 44 PHE C C 13 175.532 . . 1 . . . . 43 F C . 16500 1 201 . 1 1 44 44 PHE CA C 13 57.893 . . 1 . . . . 43 F CA . 16500 1 202 . 1 1 44 44 PHE CB C 13 39.654 . . 1 . . . . 43 F CB . 16500 1 203 . 1 1 44 44 PHE N N 15 120.75 . . 1 . . . . 43 F N . 16500 1 204 . 1 1 45 45 ASP H H 1 8.37 . . 1 . . . . 44 D H . 16500 1 205 . 1 1 45 45 ASP C C 13 175.483 . . 1 . . . . 44 D C . 16500 1 206 . 1 1 45 45 ASP CA C 13 53.202 . . 1 . . . . 44 D CA . 16500 1 207 . 1 1 45 45 ASP CB C 13 38.75 . . 1 . . . . 44 D CB . 16500 1 208 . 1 1 45 45 ASP N N 15 121.261 . . 1 . . . . 44 D N . 16500 1 209 . 1 1 46 46 ARG H H 1 8.149 . . 1 . . . . 45 R H . 16500 1 210 . 1 1 46 46 ARG C C 13 176.225 . . 1 . . . . 45 R C . 16500 1 211 . 1 1 46 46 ARG CA C 13 57.009 . . 1 . . . . 45 R CA . 16500 1 212 . 1 1 46 46 ARG CB C 13 30.423 . . 1 . . . . 45 R CB . 16500 1 213 . 1 1 46 46 ARG N N 15 121.93 . . 1 . . . . 45 R N . 16500 1 214 . 1 1 47 47 PHE H H 1 7.994 . . 1 . . . . 46 F H . 16500 1 215 . 1 1 47 47 PHE C C 13 175.797 . . 1 . . . . 46 F C . 16500 1 216 . 1 1 47 47 PHE CA C 13 57.813 . . 1 . . . . 46 F CA . 16500 1 217 . 1 1 47 47 PHE CB C 13 39.178 . . 1 . . . . 46 F CB . 16500 1 218 . 1 1 47 47 PHE N N 15 119.384 . . 1 . . . . 46 F N . 16500 1 219 . 1 1 48 48 LYS H H 1 7.98 . . 1 . . . . 47 K H . 16500 1 220 . 1 1 48 48 LYS C C 13 176.216 . . 1 . . . . 47 K C . 16500 1 221 . 1 1 48 48 LYS CA C 13 56.642 . . 1 . . . . 47 K CA . 16500 1 222 . 1 1 48 48 LYS CB C 13 33.101 . . 1 . . . . 47 K CB . 16500 1 223 . 1 1 48 48 LYS N N 15 121.53 . . 1 . . . . 47 K N . 16500 1 224 . 1 1 49 49 HIS H H 1 8.444 . . 1 . . . . 48 H H . 16500 1 225 . 1 1 49 49 HIS C C 13 174.326 . . 1 . . . . 48 H C . 16500 1 226 . 1 1 49 49 HIS CA C 13 55.309 . . 1 . . . . 48 H CA . 16500 1 227 . 1 1 49 49 HIS CB C 13 28.851 . . 1 . . . . 48 H CB . 16500 1 228 . 1 1 49 49 HIS N N 15 119.459 . . 1 . . . . 48 H N . 16500 1 229 . 1 1 50 50 LEU H H 1 8.275 . . 1 . . . . 49 L H . 16500 1 230 . 1 1 50 50 LEU C C 13 177.414 . . 1 . . . . 49 L C . 16500 1 231 . 1 1 50 50 LEU CA C 13 55.381 . . 1 . . . . 49 L CA . 16500 1 232 . 1 1 50 50 LEU CB C 13 42.597 . . 1 . . . . 49 L CB . 16500 1 233 . 1 1 50 50 LEU N N 15 123.792 . . 1 . . . . 49 L N . 16500 1 234 . 1 1 51 51 LYS H H 1 8.402 . . 1 . . . . 50 K H . 16500 1 235 . 1 1 51 51 LYS C C 13 176.861 . . 1 . . . . 50 K C . 16500 1 236 . 1 1 51 51 LYS CA C 13 56.67 . . 1 . . . . 50 K CA . 16500 1 237 . 1 1 51 51 LYS CB C 13 33.214 . . 1 . . . . 50 K CB . 16500 1 238 . 1 1 51 51 LYS N N 15 122.611 . . 1 . . . . 50 K N . 16500 1 239 . 1 1 52 52 THR H H 1 8.076 . . 1 . . . . 51 T H . 16500 1 240 . 1 1 52 52 THR C C 13 174.887 . . 1 . . . . 51 T C . 16500 1 241 . 1 1 52 52 THR CA C 13 61.851 . . 1 . . . . 51 T CA . 16500 1 242 . 1 1 52 52 THR CB C 13 70.027 . . 1 . . . . 51 T CB . 16500 1 243 . 1 1 52 52 THR N N 15 115.158 . . 1 . . . . 51 T N . 16500 1 244 . 1 1 53 53 GLU H H 1 8.501 . . 1 . . . . 52 E H . 16500 1 245 . 1 1 53 53 GLU C C 13 176.595 . . 1 . . . . 52 E C . 16500 1 246 . 1 1 53 53 GLU CA C 13 56.9 . . 1 . . . . 52 E CA . 16500 1 247 . 1 1 53 53 GLU CB C 13 28.661 . . 1 . . . . 52 E CB . 16500 1 248 . 1 1 53 53 GLU N N 15 122.473 . . 1 . . . . 52 E N . 16500 1 249 . 1 1 54 54 ALA H H 1 8.344 . . 1 . . . . 53 A H . 16500 1 250 . 1 1 54 54 ALA C C 13 178.662 . . 1 . . . . 53 A C . 16500 1 251 . 1 1 54 54 ALA CA C 13 53.511 . . 1 . . . . 53 A CA . 16500 1 252 . 1 1 54 54 ALA CB C 13 18.939 . . 1 . . . . 53 A CB . 16500 1 253 . 1 1 54 54 ALA N N 15 124.067 . . 1 . . . . 53 A N . 16500 1 254 . 1 1 55 55 GLU H H 1 8.145 . . 1 . . . . 54 E H . 16500 1 255 . 1 1 55 55 GLU C C 13 177.023 . . 1 . . . . 54 E C . 16500 1 256 . 1 1 55 55 GLU CA C 13 56.533 . . 1 . . . . 54 E CA . 16500 1 257 . 1 1 55 55 GLU CB C 13 28.767 . . 1 . . . . 54 E CB . 16500 1 258 . 1 1 55 55 GLU N N 15 119.095 . . 1 . . . . 54 E N . 16500 1 259 . 1 1 56 56 MET H H 1 8.336 . . 1 . . . . 55 M H . 16500 1 260 . 1 1 56 56 MET C C 13 176.907 . . 1 . . . . 55 M C . 16500 1 261 . 1 1 56 56 MET CA C 13 56.441 . . 1 . . . . 55 M CA . 16500 1 262 . 1 1 56 56 MET CB C 13 32.764 . . 1 . . . . 55 M CB . 16500 1 263 . 1 1 56 56 MET N N 15 121.625 . . 1 . . . . 55 M N . 16500 1 264 . 1 1 57 57 LYS H H 1 8.265 . . 1 . . . . 56 K H . 16500 1 265 . 1 1 57 57 LYS C C 13 176.935 . . 1 . . . . 56 K C . 16500 1 266 . 1 1 57 57 LYS CA C 13 57.079 . . 1 . . . . 56 K CA . 16500 1 267 . 1 1 57 57 LYS CB C 13 32.88 . . 1 . . . . 56 K CB . 16500 1 268 . 1 1 57 57 LYS N N 15 122.239 . . 1 . . . . 56 K N . 16500 1 269 . 1 1 58 58 ALA H H 1 8.22 . . 1 . . . . 57 A H . 16500 1 270 . 1 1 58 58 ALA C C 13 178.461 . . 1 . . . . 57 A C . 16500 1 271 . 1 1 58 58 ALA CA C 13 53.22 . . 1 . . . . 57 A CA . 16500 1 272 . 1 1 58 58 ALA CB C 13 19.178 . . 1 . . . . 57 A CB . 16500 1 273 . 1 1 58 58 ALA N N 15 124.4 . . 1 . . . . 57 A N . 16500 1 274 . 1 1 59 59 SER H H 1 8.182 . . 1 . . . . 58 S H . 16500 1 275 . 1 1 59 59 SER C C 13 175.143 . . 1 . . . . 58 S C . 16500 1 276 . 1 1 59 59 SER CA C 13 59.051 . . 1 . . . . 58 S CA . 16500 1 277 . 1 1 59 59 SER CB C 13 63.676 . . 1 . . . . 58 S CB . 16500 1 278 . 1 1 59 59 SER N N 15 114.488 . . 1 . . . . 58 S N . 16500 1 279 . 1 1 60 60 GLU H H 1 8.223 . . 1 . . . . 59 E H . 16500 1 280 . 1 1 60 60 GLU C C 13 176.11 . . 1 . . . . 59 E C . 16500 1 281 . 1 1 60 60 GLU CA C 13 56.371 . . 1 . . . . 59 E CA . 16500 1 282 . 1 1 60 60 GLU CB C 13 28.772 . . 1 . . . . 59 E CB . 16500 1 283 . 1 1 60 60 GLU N N 15 121.716 . . 1 . . . . 59 E N . 16500 1 284 . 1 1 61 61 ASP H H 1 8.372 . . 1 . . . . 60 D H . 16500 1 285 . 1 1 61 61 ASP C C 13 175.375 . . 1 . . . . 60 D C . 16500 1 286 . 1 1 61 61 ASP CA C 13 53.437 . . 1 . . . . 60 D CA . 16500 1 287 . 1 1 61 61 ASP CB C 13 38.331 . . 1 . . . . 60 D CB . 16500 1 288 . 1 1 61 61 ASP N N 15 119.661 . . 1 . . . . 60 D N . 16500 1 289 . 1 1 62 62 LEU H H 1 8.101 . . 1 . . . . 61 L H . 16500 1 290 . 1 1 62 62 LEU C C 13 177.505 . . 1 . . . . 61 L C . 16500 1 291 . 1 1 62 62 LEU CA C 13 55.622 . . 1 . . . . 61 L CA . 16500 1 292 . 1 1 62 62 LEU CB C 13 42.308 . . 1 . . . . 61 L CB . 16500 1 293 . 1 1 62 62 LEU N N 15 122.659 . . 1 . . . . 61 L N . 16500 1 294 . 1 1 63 63 LYS H H 1 8.123 . . 1 . . . . 62 K H . 16500 1 295 . 1 1 63 63 LYS CA C 13 56.36 . . 1 . . . . 62 K CA . 16500 1 296 . 1 1 63 63 LYS CB C 13 32.893 . . 1 . . . . 62 K CB . 16500 1 297 . 1 1 63 63 LYS N N 15 121.34 . . 1 . . . . 62 K N . 16500 1 298 . 1 1 64 64 LYS C C 13 176.41 . . 1 . . . . 63 K C . 16500 1 299 . 1 1 64 64 LYS CA C 13 56.379 . . 1 . . . . 63 K CA . 16500 1 300 . 1 1 64 64 LYS CB C 13 38.709 . . 1 . . . . 63 K CB . 16500 1 301 . 1 1 65 65 HIS H H 1 8.529 . . 1 . . . . 64 H H . 16500 1 302 . 1 1 65 65 HIS C C 13 174.742 . . 1 . . . . 64 H C . 16500 1 303 . 1 1 65 65 HIS CA C 13 55.315 . . 1 . . . . 64 H CA . 16500 1 304 . 1 1 65 65 HIS CB C 13 29.314 . . 1 . . . . 64 H CB . 16500 1 305 . 1 1 65 65 HIS N N 15 119.712 . . 1 . . . . 64 H N . 16500 1 306 . 1 1 66 66 GLY H H 1 8.467 . . 1 . . . . 65 G H . 16500 1 307 . 1 1 66 66 GLY C C 13 173.79 . . 1 . . . . 65 G C . 16500 1 308 . 1 1 66 66 GLY CA C 13 45.34 . . 1 . . . . 65 G CA . 16500 1 309 . 1 1 66 66 GLY N N 15 110.524 . . 1 . . . . 65 G N . 16500 1 310 . 1 1 67 67 VAL H H 1 8.14 . . 1 . . . . 66 V H . 16500 1 311 . 1 1 67 67 VAL C C 13 176.373 . . 1 . . . . 66 V C . 16500 1 312 . 1 1 67 67 VAL CA C 13 62.162 . . 1 . . . . 66 V CA . 16500 1 313 . 1 1 67 67 VAL CB C 13 33.148 . . 1 . . . . 66 V CB . 16500 1 314 . 1 1 67 67 VAL N N 15 119.558 . . 1 . . . . 66 V N . 16500 1 315 . 1 1 68 68 THR H H 1 8.382 . . 1 . . . . 67 T H . 16500 1 316 . 1 1 68 68 THR C C 13 174.215 . . 1 . . . . 67 T C . 16500 1 317 . 1 1 68 68 THR CA C 13 62.209 . . 1 . . . . 67 T CA . 16500 1 318 . 1 1 68 68 THR CB C 13 69.878 . . 1 . . . . 67 T CB . 16500 1 319 . 1 1 68 68 THR N N 15 119.988 . . 1 . . . . 67 T N . 16500 1 320 . 1 1 69 69 VAL H H 1 8.314 . . 1 . . . . 68 V H . 16500 1 321 . 1 1 69 69 VAL C C 13 175.869 . . 1 . . . . 68 V C . 16500 1 322 . 1 1 69 69 VAL CA C 13 62.265 . . 1 . . . . 68 V CA . 16500 1 323 . 1 1 69 69 VAL CB C 13 32.981 . . 1 . . . . 68 V CB . 16500 1 324 . 1 1 69 69 VAL N N 15 124.398 . . 1 . . . . 68 V N . 16500 1 325 . 1 1 70 70 LEU H H 1 8.42 . . 1 . . . . 69 L H . 16500 1 326 . 1 1 70 70 LEU C C 13 177.495 . . 1 . . . . 69 L C . 16500 1 327 . 1 1 70 70 LEU CA C 13 55.218 . . 1 . . . . 69 L CA . 16500 1 328 . 1 1 70 70 LEU CB C 13 42.434 . . 1 . . . . 69 L CB . 16500 1 329 . 1 1 70 70 LEU N N 15 126.722 . . 1 . . . . 69 L N . 16500 1 330 . 1 1 71 71 THR H H 1 8.106 . . 1 . . . . 70 T H . 16500 1 331 . 1 1 71 71 THR C C 13 174.281 . . 1 . . . . 70 T C . 16500 1 332 . 1 1 71 71 THR CA C 13 61.926 . . 1 . . . . 70 T CA . 16500 1 333 . 1 1 71 71 THR CB C 13 69.85 . . 1 . . . . 70 T CB . 16500 1 334 . 1 1 71 71 THR N N 15 115.649 . . 1 . . . . 70 T N . 16500 1 335 . 1 1 72 72 ALA H H 1 8.347 . . 1 . . . . 71 A H . 16500 1 336 . 1 1 72 72 ALA C C 13 177.896 . . 1 . . . . 71 A C . 16500 1 337 . 1 1 72 72 ALA CA C 13 52.736 . . 1 . . . . 71 A CA . 16500 1 338 . 1 1 72 72 ALA CB C 13 19.14 . . 1 . . . . 71 A CB . 16500 1 339 . 1 1 72 72 ALA N N 15 126.604 . . 1 . . . . 71 A N . 16500 1 340 . 1 1 73 73 LEU H H 1 8.216 . . 1 . . . . 72 L H . 16500 1 341 . 1 1 73 73 LEU C C 13 178.227 . . 1 . . . . 72 L C . 16500 1 342 . 1 1 73 73 LEU CA C 13 55.803 . . 1 . . . . 72 L CA . 16500 1 343 . 1 1 73 73 LEU CB C 13 42.342 . . 1 . . . . 72 L CB . 16500 1 344 . 1 1 73 73 LEU N N 15 121.534 . . 1 . . . . 72 L N . 16500 1 345 . 1 1 74 74 GLY H H 1 8.344 . . 1 . . . . 73 G H . 16500 1 346 . 1 1 74 74 GLY C C 13 174.225 . . 1 . . . . 73 G C . 16500 1 347 . 1 1 74 74 GLY CA C 13 45.72 . . 1 . . . . 73 G CA . 16500 1 348 . 1 1 74 74 GLY N N 15 108.94 . . 1 . . . . 73 G N . 16500 1 349 . 1 1 75 75 ALA H H 1 8.041 . . 1 . . . . 74 A H . 16500 1 350 . 1 1 75 75 ALA C C 13 178.133 . . 1 . . . . 74 A C . 16500 1 351 . 1 1 75 75 ALA CA C 13 52.927 . . 1 . . . . 74 A CA . 16500 1 352 . 1 1 75 75 ALA CB C 13 19.238 . . 1 . . . . 74 A CB . 16500 1 353 . 1 1 75 75 ALA N N 15 123.534 . . 1 . . . . 74 A N . 16500 1 354 . 1 1 76 76 ILE H H 1 8.022 . . 1 . . . . 75 I H . 16500 1 355 . 1 1 76 76 ILE C C 13 176.62 . . 1 . . . . 75 I C . 16500 1 356 . 1 1 76 76 ILE CA C 13 61.6 . . 1 . . . . 75 I CA . 16500 1 357 . 1 1 76 76 ILE CB C 13 38.489 . . 1 . . . . 75 I CB . 16500 1 358 . 1 1 76 76 ILE N N 15 120.021 . . 1 . . . . 75 I N . 16500 1 359 . 1 1 77 77 LEU H H 1 8.214 . . 1 . . . . 76 L H . 16500 1 360 . 1 1 77 77 LEU C C 13 177.466 . . 1 . . . . 76 L C . 16500 1 361 . 1 1 77 77 LEU CA C 13 55.434 . . 1 . . . . 76 L CA . 16500 1 362 . 1 1 77 77 LEU CB C 13 42.242 . . 1 . . . . 76 L CB . 16500 1 363 . 1 1 77 77 LEU N N 15 125.641 . . 1 . . . . 76 L N . 16500 1 364 . 1 1 78 78 LYS H H 1 8.175 . . 1 . . . . 77 K H . 16500 1 365 . 1 1 78 78 LYS CA C 13 56.463 . . 1 . . . . 77 K CA . 16500 1 366 . 1 1 78 78 LYS N N 15 122.256 . . 1 . . . . 77 K N . 16500 1 367 . 1 1 79 79 LYS C C 13 176.68 . . 1 . . . . 78 K C . 16500 1 368 . 1 1 79 79 LYS CA C 13 56.459 . . 1 . . . . 78 K CA . 16500 1 369 . 1 1 80 80 LYS H H 1 8.341 . . 1 . . . . 79 K H . 16500 1 370 . 1 1 80 80 LYS C C 13 177.087 . . 1 . . . . 79 K C . 16500 1 371 . 1 1 80 80 LYS CA C 13 56.571 . . 1 . . . . 79 K CA . 16500 1 372 . 1 1 80 80 LYS CB C 13 33.266 . . 1 . . . . 79 K CB . 16500 1 373 . 1 1 80 80 LYS N N 15 122.794 . . 1 . . . . 79 K N . 16500 1 374 . 1 1 81 81 GLY H H 1 8.37 . . 1 . . . . 80 G H . 16500 1 375 . 1 1 81 81 GLY C C 13 173.568 . . 1 . . . . 80 G C . 16500 1 376 . 1 1 81 81 GLY CA C 13 45.24 . . 1 . . . . 80 G CA . 16500 1 377 . 1 1 81 81 GLY N N 15 109.736 . . 1 . . . . 80 G N . 16500 1 378 . 1 1 82 82 HIS H H 1 8.422 . . 1 . . . . 81 H H . 16500 1 379 . 1 1 82 82 HIS C C 13 174.108 . . 1 . . . . 81 H C . 16500 1 380 . 1 1 82 82 HIS CA C 13 55.171 . . 1 . . . . 81 H CA . 16500 1 381 . 1 1 82 82 HIS CB C 13 29.411 . . 1 . . . . 81 H CB . 16500 1 382 . 1 1 82 82 HIS N N 15 118.061 . . 1 . . . . 81 H N . 16500 1 383 . 1 1 83 83 HIS H H 1 8.679 . . 1 . . . . 82 H H . 16500 1 384 . 1 1 83 83 HIS C C 13 174.027 . . 1 . . . . 82 H C . 16500 1 385 . 1 1 83 83 HIS CA C 13 55.364 . . 1 . . . . 82 H CA . 16500 1 386 . 1 1 83 83 HIS CB C 13 29.277 . . 1 . . . . 82 H CB . 16500 1 387 . 1 1 83 83 HIS N N 15 121.043 . . 1 . . . . 82 H N . 16500 1 388 . 1 1 84 84 GLU H H 1 8.52 . . 1 . . . . 83 E H . 16500 1 389 . 1 1 84 84 GLU C C 13 175.362 . . 1 . . . . 83 E C . 16500 1 390 . 1 1 84 84 GLU CA C 13 55.635 . . 1 . . . . 83 E CA . 16500 1 391 . 1 1 84 84 GLU CB C 13 29.295 . . 1 . . . . 83 E CB . 16500 1 392 . 1 1 84 84 GLU N N 15 123.225 . . 1 . . . . 83 E N . 16500 1 393 . 1 1 85 85 ALA H H 1 8.458 . . 1 . . . . 84 A H . 16500 1 394 . 1 1 85 85 ALA C C 13 177.332 . . 1 . . . . 84 A C . 16500 1 395 . 1 1 85 85 ALA CA C 13 52.491 . . 1 . . . . 84 A CA . 16500 1 396 . 1 1 85 85 ALA CB C 13 19.388 . . 1 . . . . 84 A CB . 16500 1 397 . 1 1 85 85 ALA N N 15 126.085 . . 1 . . . . 84 A N . 16500 1 398 . 1 1 86 86 GLU H H 1 8.356 . . 1 . . . . 85 E H . 16500 1 399 . 1 1 86 86 GLU C C 13 175.755 . . 1 . . . . 85 E C . 16500 1 400 . 1 1 86 86 GLU CA C 13 55.523 . . 1 . . . . 85 E CA . 16500 1 401 . 1 1 86 86 GLU CB C 13 29.086 . . 1 . . . . 85 E CB . 16500 1 402 . 1 1 86 86 GLU N N 15 120.223 . . 1 . . . . 85 E N . 16500 1 403 . 1 1 87 87 LEU H H 1 8.332 . . 1 . . . . 86 L H . 16500 1 404 . 1 1 87 87 LEU C C 13 176.937 . . 1 . . . . 86 L C . 16500 1 405 . 1 1 87 87 LEU CA C 13 55.032 . . 1 . . . . 86 L CA . 16500 1 406 . 1 1 87 87 LEU CB C 13 42.446 . . 1 . . . . 86 L CB . 16500 1 407 . 1 1 87 87 LEU N N 15 124.675 . . 1 . . . . 86 L N . 16500 1 408 . 1 1 88 88 LYS H H 1 8.334 . . 1 . . . . 87 K H . 16500 1 409 . 1 1 88 88 LYS CA C 13 54.138 . . 1 . . . . 87 K CA . 16500 1 410 . 1 1 88 88 LYS CB C 13 32.621 . . 1 . . . . 87 K CB . 16500 1 411 . 1 1 88 88 LYS N N 15 123.987 . . 1 . . . . 87 K N . 16500 1 412 . 1 1 89 89 PRO C C 13 176.877 . . 1 . . . . 88 P C . 16500 1 413 . 1 1 89 89 PRO CA C 13 62.916 . . 1 . . . . 88 P CA . 16500 1 414 . 1 1 89 89 PRO CB C 13 32.213 . . 1 . . . . 88 P CB . 16500 1 415 . 1 1 90 90 LEU H H 1 8.349 . . 1 . . . . 89 L H . 16500 1 416 . 1 1 90 90 LEU C C 13 177.373 . . 1 . . . . 89 L C . 16500 1 417 . 1 1 90 90 LEU CA C 13 55.176 . . 1 . . . . 89 L CA . 16500 1 418 . 1 1 90 90 LEU CB C 13 42.503 . . 1 . . . . 89 L CB . 16500 1 419 . 1 1 90 90 LEU N N 15 122.972 . . 1 . . . . 89 L N . 16500 1 420 . 1 1 91 91 ALA H H 1 8.333 . . 1 . . . . 90 A H . 16500 1 421 . 1 1 91 91 ALA C C 13 177.655 . . 1 . . . . 90 A C . 16500 1 422 . 1 1 91 91 ALA CA C 13 52.545 . . 1 . . . . 90 A CA . 16500 1 423 . 1 1 91 91 ALA CB C 13 19.387 . . 1 . . . . 90 A CB . 16500 1 424 . 1 1 91 91 ALA N N 15 125.415 . . 1 . . . . 90 A N . 16500 1 425 . 1 1 92 92 GLN H H 1 8.372 . . 1 . . . . 91 Q H . 16500 1 426 . 1 1 92 92 GLN C C 13 176.017 . . 1 . . . . 91 Q C . 16500 1 427 . 1 1 92 92 GLN CA C 13 55.65 . . 1 . . . . 91 Q CA . 16500 1 428 . 1 1 92 92 GLN CB C 13 29.758 . . 1 . . . . 91 Q CB . 16500 1 429 . 1 1 92 92 GLN N N 15 119.986 . . 1 . . . . 91 Q N . 16500 1 430 . 1 1 93 93 SER H H 1 8.36 . . 1 . . . . 92 S H . 16500 1 431 . 1 1 93 93 SER C C 13 174.476 . . 1 . . . . 92 S C . 16500 1 432 . 1 1 93 93 SER CA C 13 58.314 . . 1 . . . . 92 S CA . 16500 1 433 . 1 1 93 93 SER CB C 13 63.831 . . 1 . . . . 92 S CB . 16500 1 434 . 1 1 93 93 SER N N 15 117.241 . . 1 . . . . 92 S N . 16500 1 435 . 1 1 94 94 HIS H H 1 8.601 . . 1 . . . . 93 H H . 16500 1 436 . 1 1 94 94 HIS C C 13 173.958 . . 1 . . . . 93 H C . 16500 1 437 . 1 1 94 94 HIS CA C 13 55.064 . . 1 . . . . 93 H CA . 16500 1 438 . 1 1 94 94 HIS CB C 13 29.117 . . 1 . . . . 93 H CB . 16500 1 439 . 1 1 94 94 HIS N N 15 120.592 . . 1 . . . . 93 H N . 16500 1 440 . 1 1 95 95 ALA H H 1 8.344 . . 1 . . . . 94 A H . 16500 1 441 . 1 1 95 95 ALA C C 13 177.767 . . 1 . . . . 94 A C . 16500 1 442 . 1 1 95 95 ALA CA C 13 52.583 . . 1 . . . . 94 A CA . 16500 1 443 . 1 1 95 95 ALA CB C 13 19.377 . . 1 . . . . 94 A CB . 16500 1 444 . 1 1 95 95 ALA N N 15 125.328 . . 1 . . . . 94 A N . 16500 1 445 . 1 1 96 96 THR H H 1 8.275 . . 1 . . . . 95 T H . 16500 1 446 . 1 1 96 96 THR C C 13 174.356 . . 1 . . . . 95 T C . 16500 1 447 . 1 1 96 96 THR CA C 13 61.822 . . 1 . . . . 95 T CA . 16500 1 448 . 1 1 96 96 THR CB C 13 69.96 . . 1 . . . . 95 T CB . 16500 1 449 . 1 1 96 96 THR N N 15 115.106 . . 1 . . . . 95 T N . 16500 1 450 . 1 1 97 97 LYS H H 1 8.382 . . 1 . . . . 96 K H . 16500 1 451 . 1 1 97 97 LYS C C 13 176.201 . . 1 . . . . 96 K C . 16500 1 452 . 1 1 97 97 LYS CA C 13 56.214 . . 1 . . . . 96 K CA . 16500 1 453 . 1 1 97 97 LYS CB C 13 33.173 . . 1 . . . . 96 K CB . 16500 1 454 . 1 1 97 97 LYS N N 15 124.243 . . 1 . . . . 96 K N . 16500 1 455 . 1 1 98 98 HIS H H 1 8.564 . . 1 . . . . 97 H H . 16500 1 456 . 1 1 98 98 HIS C C 13 174.023 . . 1 . . . . 97 H C . 16500 1 457 . 1 1 98 98 HIS CA C 13 54.958 . . 1 . . . . 97 H CA . 16500 1 458 . 1 1 98 98 HIS CB C 13 29.428 . . 1 . . . . 97 H CB . 16500 1 459 . 1 1 98 98 HIS N N 15 120.429 . . 1 . . . . 97 H N . 16500 1 460 . 1 1 99 99 LYS H H 1 8.508 . . 1 . . . . 98 K H . 16500 1 461 . 1 1 99 99 LYS C C 13 176.09 . . 1 . . . . 98 K C . 16500 1 462 . 1 1 99 99 LYS CA C 13 56.356 . . 1 . . . . 98 K CA . 16500 1 463 . 1 1 99 99 LYS CB C 13 33.194 . . 1 . . . . 98 K CB . 16500 1 464 . 1 1 99 99 LYS N N 15 124.208 . . 1 . . . . 98 K N . 16500 1 465 . 1 1 100 100 ILE H H 1 8.319 . . 1 . . . . 99 I H . 16500 1 466 . 1 1 100 100 ILE CA C 13 58.631 . . 1 . . . . 99 I CA . 16500 1 467 . 1 1 100 100 ILE CB C 13 38.83 . . 1 . . . . 99 I CB . 16500 1 468 . 1 1 100 100 ILE N N 15 125.015 . . 1 . . . . 99 I N . 16500 1 469 . 1 1 101 101 PRO C C 13 177.464 . . 1 . . . . 100 P C . 16500 1 470 . 1 1 101 101 PRO CA C 13 62.993 . . 1 . . . . 100 P CA . 16500 1 471 . 1 1 101 101 PRO CB C 13 33.045 . . 1 . . . . 100 P CB . 16500 1 472 . 1 1 102 102 ILE H H 1 8.176 . . 1 . . . . 101 I H . 16500 1 473 . 1 1 102 102 ILE C C 13 176.234 . . 1 . . . . 101 I C . 16500 1 474 . 1 1 102 102 ILE CA C 13 61.491 . . 1 . . . . 101 I CA . 16500 1 475 . 1 1 102 102 ILE CB C 13 38.778 . . 1 . . . . 101 I CB . 16500 1 476 . 1 1 102 102 ILE N N 15 122.005 . . 1 . . . . 101 I N . 16500 1 477 . 1 1 103 103 LYS H H 1 8.265 . . 1 . . . . 102 K H . 16500 1 478 . 1 1 103 103 LYS C C 13 176.1 . . 1 . . . . 102 K C . 16500 1 479 . 1 1 103 103 LYS CA C 13 56.497 . . 1 . . . . 102 K CA . 16500 1 480 . 1 1 103 103 LYS CB C 13 33.1 . . 1 . . . . 102 K CB . 16500 1 481 . 1 1 103 103 LYS N N 15 124.871 . . 1 . . . . 102 K N . 16500 1 482 . 1 1 104 104 TYR H H 1 8.112 . . 1 . . . . 103 Y H . 16500 1 483 . 1 1 104 104 TYR C C 13 175.614 . . 1 . . . . 103 Y C . 16500 1 484 . 1 1 104 104 TYR CA C 13 58.085 . . 1 . . . . 103 Y CA . 16500 1 485 . 1 1 104 104 TYR CB C 13 38.824 . . 1 . . . . 103 Y CB . 16500 1 486 . 1 1 104 104 TYR N N 15 121.815 . . 1 . . . . 103 Y N . 16500 1 487 . 1 1 105 105 LEU H H 1 8.09 . . 1 . . . . 104 L H . 16500 1 488 . 1 1 105 105 LEU C C 13 176.941 . . 1 . . . . 104 L C . 16500 1 489 . 1 1 105 105 LEU CA C 13 55.3 . . 1 . . . . 104 L CA . 16500 1 490 . 1 1 105 105 LEU CB C 13 42.383 . . 1 . . . . 104 L CB . 16500 1 491 . 1 1 105 105 LEU N N 15 123.558 . . 1 . . . . 104 L N . 16500 1 492 . 1 1 106 106 GLU H H 1 8.094 . . 1 . . . . 105 E H . 16500 1 493 . 1 1 106 106 GLU C C 13 175.586 . . 1 . . . . 105 E C . 16500 1 494 . 1 1 106 106 GLU CA C 13 56.047 . . 1 . . . . 105 E CA . 16500 1 495 . 1 1 106 106 GLU CB C 13 28.946 . . 1 . . . . 105 E CB . 16500 1 496 . 1 1 106 106 GLU N N 15 120.564 . . 1 . . . . 105 E N . 16500 1 497 . 1 1 107 107 PHE H H 1 8.164 . . 1 . . . . 106 F H . 16500 1 498 . 1 1 107 107 PHE C C 13 175.618 . . 1 . . . . 106 F C . 16500 1 499 . 1 1 107 107 PHE CA C 13 57.911 . . 1 . . . . 106 F CA . 16500 1 500 . 1 1 107 107 PHE CB C 13 39.558 . . 1 . . . . 106 F CB . 16500 1 501 . 1 1 107 107 PHE N N 15 121.194 . . 1 . . . . 106 F N . 16500 1 502 . 1 1 108 108 ILE H H 1 8.01 . . 1 . . . . 107 I H . 16500 1 503 . 1 1 108 108 ILE C C 13 175.96 . . 1 . . . . 107 I C . 16500 1 504 . 1 1 108 108 ILE CA C 13 61.13 . . 1 . . . . 107 I CA . 16500 1 505 . 1 1 108 108 ILE CB C 13 38.952 . . 1 . . . . 107 I CB . 16500 1 506 . 1 1 108 108 ILE N N 15 122.845 . . 1 . . . . 107 I N . 16500 1 507 . 1 1 109 109 SER H H 1 8.218 . . 1 . . . . 108 S H . 16500 1 508 . 1 1 109 109 SER C C 13 174.737 . . 1 . . . . 108 S C . 16500 1 509 . 1 1 109 109 SER CA C 13 58.491 . . 1 . . . . 108 S CA . 16500 1 510 . 1 1 109 109 SER CB C 13 63.734 . . 1 . . . . 108 S CB . 16500 1 511 . 1 1 109 109 SER N N 15 119.308 . . 1 . . . . 108 S N . 16500 1 512 . 1 1 110 110 GLU H H 1 8.326 . . 1 . . . . 109 E H . 16500 1 513 . 1 1 110 110 GLU C C 13 175.793 . . 1 . . . . 109 E C . 16500 1 514 . 1 1 110 110 GLU CA C 13 56.031 . . 1 . . . . 109 E CA . 16500 1 515 . 1 1 110 110 GLU CB C 13 28.793 . . 1 . . . . 109 E CB . 16500 1 516 . 1 1 110 110 GLU N N 15 122.457 . . 1 . . . . 109 E N . 16500 1 517 . 1 1 111 111 ALA H H 1 8.176 . . 1 . . . . 110 A H . 16500 1 518 . 1 1 111 111 ALA C C 13 177.72 . . 1 . . . . 110 A C . 16500 1 519 . 1 1 111 111 ALA CA C 13 52.869 . . 1 . . . . 110 A CA . 16500 1 520 . 1 1 111 111 ALA CB C 13 19.058 . . 1 . . . . 110 A CB . 16500 1 521 . 1 1 111 111 ALA N N 15 124.501 . . 1 . . . . 110 A N . 16500 1 522 . 1 1 112 112 ILE H H 1 7.975 . . 1 . . . . 111 I H . 16500 1 523 . 1 1 112 112 ILE C C 13 176.191 . . 1 . . . . 111 I C . 16500 1 524 . 1 1 112 112 ILE CA C 13 61.215 . . 1 . . . . 111 I CA . 16500 1 525 . 1 1 112 112 ILE CB C 13 38.525 . . 1 . . . . 111 I CB . 16500 1 526 . 1 1 112 112 ILE N N 15 119.962 . . 1 . . . . 111 I N . 16500 1 527 . 1 1 113 113 ILE H H 1 8.058 . . 1 . . . . 112 I H . 16500 1 528 . 1 1 113 113 ILE C C 13 176.092 . . 1 . . . . 112 I C . 16500 1 529 . 1 1 113 113 ILE CA C 13 61.148 . . 1 . . . . 112 I CA . 16500 1 530 . 1 1 113 113 ILE CB C 13 38.6 . . 1 . . . . 112 I CB . 16500 1 531 . 1 1 113 113 ILE N N 15 124.461 . . 1 . . . . 112 I N . 16500 1 532 . 1 1 114 114 HIS H H 1 8.56 . . 1 . . . . 113 H H . 16500 1 533 . 1 1 114 114 HIS C C 13 174.156 . . 1 . . . . 113 H C . 16500 1 534 . 1 1 114 114 HIS CA C 13 55.126 . . 1 . . . . 113 H CA . 16500 1 535 . 1 1 114 114 HIS CB C 13 29.028 . . 1 . . . . 113 H CB . 16500 1 536 . 1 1 114 114 HIS N N 15 122.806 . . 1 . . . . 113 H N . 16500 1 537 . 1 1 115 115 VAL H H 1 8.184 . . 1 . . . . 114 V H . 16500 1 538 . 1 1 115 115 VAL C C 13 175.833 . . 1 . . . . 114 V C . 16500 1 539 . 1 1 115 115 VAL CA C 13 62.439 . . 1 . . . . 114 V CA . 16500 1 540 . 1 1 115 115 VAL CB C 13 33.045 . . 1 . . . . 114 V CB . 16500 1 541 . 1 1 115 115 VAL N N 15 122.301 . . 1 . . . . 114 V N . 16500 1 542 . 1 1 116 116 LEU H H 1 8.371 . . 1 . . . . 115 L H . 16500 1 543 . 1 1 116 116 LEU C C 13 177.091 . . 1 . . . . 115 L C . 16500 1 544 . 1 1 116 116 LEU CA C 13 55.215 . . 1 . . . . 115 L CA . 16500 1 545 . 1 1 116 116 LEU CB C 13 42.575 . . 1 . . . . 115 L CB . 16500 1 546 . 1 1 116 116 LEU N N 15 126.16 . . 1 . . . . 115 L N . 16500 1 547 . 1 1 117 117 HIS H H 1 8.557 . . 1 . . . . 116 H H . 16500 1 548 . 1 1 117 117 HIS C C 13 174.279 . . 1 . . . . 116 H C . 16500 1 549 . 1 1 117 117 HIS CA C 13 55.091 . . 1 . . . . 116 H CA . 16500 1 550 . 1 1 117 117 HIS CB C 13 28.981 . . 1 . . . . 116 H CB . 16500 1 551 . 1 1 117 117 HIS N N 15 119.372 . . 1 . . . . 116 H N . 16500 1 552 . 1 1 118 118 SER H H 1 8.317 . . 1 . . . . 117 S H . 16500 1 553 . 1 1 118 118 SER C C 13 174.207 . . 1 . . . . 117 S C . 16500 1 554 . 1 1 118 118 SER CA C 13 58.352 . . 1 . . . . 117 S CA . 16500 1 555 . 1 1 118 118 SER CB C 13 63.89 . . 1 . . . . 117 S CB . 16500 1 556 . 1 1 118 118 SER N N 15 117.194 . . 1 . . . . 117 S N . 16500 1 557 . 1 1 119 119 ARG H H 1 8.437 . . 1 . . . . 118 R H . 16500 1 558 . 1 1 119 119 ARG C C 13 175.697 . . 1 . . . . 118 R C . 16500 1 559 . 1 1 119 119 ARG CA C 13 56.309 . . 1 . . . . 118 R CA . 16500 1 560 . 1 1 119 119 ARG CB C 13 30.959 . . 1 . . . . 118 R CB . 16500 1 561 . 1 1 119 119 ARG N N 15 122.964 . . 1 . . . . 118 R N . 16500 1 562 . 1 1 120 120 HIS H H 1 8.41 . . 1 . . . . 119 H H . 16500 1 563 . 1 1 120 120 HIS CA C 13 55.638 . . 1 . . . . 119 H CA . 16500 1 564 . 1 1 120 120 HIS CB C 13 29.451 . . 1 . . . . 119 H CB . 16500 1 565 . 1 1 120 120 HIS N N 15 122.22 . . 1 . . . . 119 H N . 16500 1 stop_ save_