################################### # 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_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode cs _Assigned_chem_shift_list.Entry_ID 5507 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Native_State _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 . _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 . 5507 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 CA C 13 53.500 0.000 . 1 . . . . . . . . 5507 1 2 . 1 1 2 2 GLY N N 15 108.708 0.250 . 1 . . . . . . . . 5507 1 3 . 1 1 2 2 GLY H H 1 8.425 0.049 . 1 . . . . . . . . 5507 1 4 . 1 1 2 2 GLY CA C 13 46.070 0.000 . 1 . . . . . . . . 5507 1 5 . 1 1 3 3 PRO CA C 13 63.022 0.000 . 1 . . . . . . . . 5507 1 6 . 1 1 4 4 THR N N 15 113.496 0.142 . 1 . . . . . . . . 5507 1 7 . 1 1 4 4 THR H H 1 8.156 0.010 . 1 . . . . . . . . 5507 1 8 . 1 1 4 4 THR CA C 13 61.503 0.000 . 1 . . . . . . . . 5507 1 9 . 1 1 5 5 GLY N N 15 110.812 0.017 . 1 . . . . . . . . 5507 1 10 . 1 1 5 5 GLY H H 1 8.277 0.005 . 1 . . . . . . . . 5507 1 11 . 1 1 5 5 GLY CA C 13 45.060 0.000 . 1 . . . . . . . . 5507 1 12 . 1 1 6 6 THR N N 15 112.850 0.070 . 1 . . . . . . . . 5507 1 13 . 1 1 6 6 THR H H 1 8.028 0.002 . 1 . . . . . . . . 5507 1 14 . 1 1 6 6 THR CA C 13 61.451 0.000 . 1 . . . . . . . . 5507 1 15 . 1 1 7 7 GLY N N 15 111.028 0.221 . 1 . . . . . . . . 5507 1 16 . 1 1 7 7 GLY H H 1 8.379 0.051 . 1 . . . . . . . . 5507 1 17 . 1 1 7 7 GLY CA C 13 45.017 0.000 . 1 . . . . . . . . 5507 1 18 . 1 1 8 8 GLU N N 15 120.429 0.041 . 1 . . . . . . . . 5507 1 19 . 1 1 8 8 GLU H H 1 8.130 0.003 . 1 . . . . . . . . 5507 1 20 . 1 1 8 8 GLU CA C 13 56.054 0.000 . 1 . . . . . . . . 5507 1 21 . 1 1 9 9 SER N N 15 116.638 0.054 . 1 . . . . . . . . 5507 1 22 . 1 1 9 9 SER H H 1 8.243 0.005 . 1 . . . . . . . . 5507 1 23 . 1 1 9 9 SER CA C 13 58.252 0.000 . 1 . . . . . . . . 5507 1 24 . 1 1 10 10 LYS N N 15 122.487 0.025 . 1 . . . . . . . . 5507 1 25 . 1 1 10 10 LYS H H 1 8.290 0.005 . 1 . . . . . . . . 5507 1 26 . 1 1 10 10 LYS CA C 13 54.992 0.000 . 1 . . . . . . . . 5507 1 27 . 1 1 11 11 CYS N N 15 119.171 0.041 . 1 . . . . . . . . 5507 1 28 . 1 1 11 11 CYS H H 1 8.162 0.005 . 1 . . . . . . . . 5507 1 29 . 1 1 11 11 CYS CA C 13 50.371 0.000 . 1 . . . . . . . . 5507 1 30 . 1 1 12 12 PRO CA C 13 64.199 0.000 . 1 . . . . . . . . 5507 1 31 . 1 1 13 13 LEU N N 15 115.709 0.084 . 1 . . . . . . . . 5507 1 32 . 1 1 13 13 LEU H H 1 6.816 0.039 . 1 . . . . . . . . 5507 1 33 . 1 1 13 13 LEU CA C 13 53.333 0.047 . 1 . . . . . . . . 5507 1 34 . 1 1 14 14 MET N N 15 126.799 0.055 . 1 . . . . . . . . 5507 1 35 . 1 1 14 14 MET H H 1 8.600 0.004 . 1 . . . . . . . . 5507 1 36 . 1 1 14 14 MET CA C 13 54.464 0.000 . 1 . . . . . . . . 5507 1 37 . 1 1 15 15 VAL N N 15 121.923 0.213 . 1 . . . . . . . . 5507 1 38 . 1 1 15 15 VAL H H 1 7.498 0.051 . 1 . . . . . . . . 5507 1 39 . 1 1 15 15 VAL CA C 13 59.495 0.000 . 1 . . . . . . . . 5507 1 40 . 1 1 16 16 LYS N N 15 127.313 0.002 . 1 . . . . . . . . 5507 1 41 . 1 1 16 16 LYS H H 1 8.603 0.018 . 1 . . . . . . . . 5507 1 42 . 1 1 16 16 LYS CA C 13 54.880 0.000 . 1 . . . . . . . . 5507 1 43 . 1 1 17 17 VAL N N 15 123.734 0.189 . 1 . . . . . . . . 5507 1 44 . 1 1 17 17 VAL H H 1 9.081 0.002 . 1 . . . . . . . . 5507 1 45 . 1 1 17 17 VAL CA C 13 60.542 0.000 . 1 . . . . . . . . 5507 1 46 . 1 1 18 18 LEU N N 15 126.109 0.084 . 1 . . . . . . . . 5507 1 47 . 1 1 18 18 LEU H H 1 8.594 0.038 . 1 . . . . . . . . 5507 1 48 . 1 1 18 18 LEU CA C 13 53.652 0.000 . 1 . . . . . . . . 5507 1 49 . 1 1 19 19 ASP N N 15 121.424 0.024 . 1 . . . . . . . . 5507 1 50 . 1 1 19 19 ASP H H 1 8.762 0.007 . 1 . . . . . . . . 5507 1 51 . 1 1 19 19 ASP CA C 13 53.068 0.000 . 1 . . . . . . . . 5507 1 52 . 1 1 20 20 ALA N N 15 127.950 0.050 . 1 . . . . . . . . 5507 1 53 . 1 1 20 20 ALA H H 1 9.052 0.003 . 1 . . . . . . . . 5507 1 54 . 1 1 20 20 ALA CA C 13 53.463 0.000 . 1 . . . . . . . . 5507 1 55 . 1 1 21 21 VAL N N 15 120.697 0.004 . 1 . . . . . . . . 5507 1 56 . 1 1 21 21 VAL H H 1 9.744 0.022 . 1 . . . . . . . . 5507 1 57 . 1 1 21 21 VAL CA C 13 65.200 0.000 . 1 . . . . . . . . 5507 1 58 . 1 1 22 22 ARG N N 15 116.638 0.011 . 1 . . . . . . . . 5507 1 59 . 1 1 22 22 ARG H H 1 8.400 0.028 . 1 . . . . . . . . 5507 1 60 . 1 1 22 22 ARG CA C 13 55.100 0.000 . 1 . . . . . . . . 5507 1 61 . 1 1 23 23 GLY N N 15 109.225 0.036 . 1 . . . . . . . . 5507 1 62 . 1 1 23 23 GLY H H 1 7.441 0.002 . 1 . . . . . . . . 5507 1 63 . 1 1 23 23 GLY CA C 13 46.550 0.000 . 1 . . . . . . . . 5507 1 64 . 1 1 24 24 SER N N 15 111.387 0.046 . 1 . . . . . . . . 5507 1 65 . 1 1 24 24 SER H H 1 7.373 0.016 . 1 . . . . . . . . 5507 1 66 . 1 1 24 24 SER CA C 13 55.059 0.000 . 1 . . . . . . . . 5507 1 67 . 1 1 25 25 PRO CA C 13 62.570 0.000 . 1 . . . . . . . . 5507 1 68 . 1 1 26 26 ALA N N 15 127.058 0.082 . 1 . . . . . . . . 5507 1 69 . 1 1 26 26 ALA H H 1 8.148 0.031 . 1 . . . . . . . . 5507 1 70 . 1 1 26 26 ALA CA C 13 50.263 0.000 . 1 . . . . . . . . 5507 1 71 . 1 1 27 27 ILE N N 15 127.006 0.009 . 1 . . . . . . . . 5507 1 72 . 1 1 27 27 ILE H H 1 7.838 0.000 . 1 . . . . . . . . 5507 1 73 . 1 1 27 27 ILE CA C 13 61.465 0.000 . 1 . . . . . . . . 5507 1 74 . 1 1 28 28 ASN N N 15 122.208 0.006 . 1 . . . . . . . . 5507 1 75 . 1 1 28 28 ASN H H 1 7.767 0.005 . 1 . . . . . . . . 5507 1 76 . 1 1 28 28 ASN CA C 13 54.016 0.000 . 1 . . . . . . . . 5507 1 77 . 1 1 29 29 VAL N N 15 119.802 0.003 . 1 . . . . . . . . 5507 1 78 . 1 1 29 29 VAL H H 1 8.323 0.009 . 1 . . . . . . . . 5507 1 79 . 1 1 29 29 VAL CA C 13 61.400 0.000 . 1 . . . . . . . . 5507 1 80 . 1 1 30 30 ALA N N 15 130.692 0.000 . 1 . . . . . . . . 5507 1 81 . 1 1 30 30 ALA H H 1 9.166 0.005 . 1 . . . . . . . . 5507 1 82 . 1 1 30 30 ALA CA C 13 52.437 0.000 . 1 . . . . . . . . 5507 1 83 . 1 1 31 31 VAL N N 15 122.017 0.088 . 1 . . . . . . . . 5507 1 84 . 1 1 31 31 VAL H H 1 8.457 0.006 . 1 . . . . . . . . 5507 1 85 . 1 1 31 31 VAL CA C 13 59.912 0.000 . 1 . . . . . . . . 5507 1 86 . 1 1 32 32 HIS N N 15 123.604 0.006 . 1 . . . . . . . . 5507 1 87 . 1 1 32 32 HIS H H 1 9.008 0.003 . 1 . . . . . . . . 5507 1 88 . 1 1 32 32 HIS CA C 13 54.607 0.000 . 1 . . . . . . . . 5507 1 89 . 1 1 33 33 VAL N N 15 122.231 0.072 . 1 . . . . . . . . 5507 1 90 . 1 1 33 33 VAL H H 1 9.229 0.002 . 1 . . . . . . . . 5507 1 91 . 1 1 33 33 VAL CA C 13 59.454 0.000 . 1 . . . . . . . . 5507 1 92 . 1 1 34 34 PHE N N 15 128.199 0.109 . 1 . . . . . . . . 5507 1 93 . 1 1 34 34 PHE H H 1 9.893 0.003 . 1 . . . . . . . . 5507 1 94 . 1 1 34 34 PHE CA C 13 55.807 0.000 . 1 . . . . . . . . 5507 1 95 . 1 1 35 35 ARG N N 15 122.705 0.007 . 1 . . . . . . . . 5507 1 96 . 1 1 35 35 ARG H H 1 9.507 0.004 . 1 . . . . . . . . 5507 1 97 . 1 1 35 35 ARG CA C 13 54.006 0.000 . 1 . . . . . . . . 5507 1 98 . 1 1 36 36 LYS N N 15 130.021 0.029 . 1 . . . . . . . . 5507 1 99 . 1 1 36 36 LYS H H 1 8.589 0.001 . 1 . . . . . . . . 5507 1 100 . 1 1 36 36 LYS CA C 13 56.730 0.000 . 1 . . . . . . . . 5507 1 101 . 1 1 37 37 ALA N N 15 131.401 0.001 . 1 . . . . . . . . 5507 1 102 . 1 1 37 37 ALA H H 1 8.754 0.009 . 1 . . . . . . . . 5507 1 103 . 1 1 37 37 ALA CA C 13 50.696 0.000 . 1 . . . . . . . . 5507 1 104 . 1 1 38 38 ALA N N 15 122.006 0.072 . 1 . . . . . . . . 5507 1 105 . 1 1 38 38 ALA H H 1 8.305 0.008 . 1 . . . . . . . . 5507 1 106 . 1 1 38 38 ALA CA C 13 53.545 0.000 . 1 . . . . . . . . 5507 1 107 . 1 1 39 39 ASP N N 15 115.717 0.095 . 1 . . . . . . . . 5507 1 108 . 1 1 39 39 ASP H H 1 7.745 0.000 . 1 . . . . . . . . 5507 1 109 . 1 1 39 39 ASP CA C 13 53.004 0.000 . 1 . . . . . . . . 5507 1 110 . 1 1 40 40 ASP N N 15 113.317 0.024 . 1 . . . . . . . . 5507 1 111 . 1 1 40 40 ASP H H 1 7.928 0.002 . 1 . . . . . . . . 5507 1 112 . 1 1 40 40 ASP CA C 13 55.576 0.000 . 1 . . . . . . . . 5507 1 113 . 1 1 41 41 THR N N 15 110.921 0.030 . 1 . . . . . . . . 5507 1 114 . 1 1 41 41 THR H H 1 7.271 0.001 . 1 . . . . . . . . 5507 1 115 . 1 1 41 41 THR CA C 13 61.011 0.000 . 1 . . . . . . . . 5507 1 116 . 1 1 42 42 TRP N N 15 120.078 0.111 . 1 . . . . . . . . 5507 1 117 . 1 1 42 42 TRP H H 1 8.359 0.013 . 1 . . . . . . . . 5507 1 118 . 1 1 42 42 TRP CA C 13 55.161 0.000 . 1 . . . . . . . . 5507 1 119 . 1 1 42 42 TRP NE1 N 15 129.009 0.000 . 1 . . . . . . . . 5507 1 120 . 1 1 42 42 TRP HE1 H 1 9.888 0.000 . 1 . . . . . . . . 5507 1 121 . 1 1 43 43 GLU N N 15 126.125 0.082 . 1 . . . . . . . . 5507 1 122 . 1 1 43 43 GLU H H 1 9.285 0.007 . 1 . . . . . . . . 5507 1 123 . 1 1 43 43 GLU CA C 13 52.599 0.000 . 1 . . . . . . . . 5507 1 124 . 1 1 44 44 PRO CA C 13 64.148 0.000 . 1 . . . . . . . . 5507 1 125 . 1 1 45 45 PHE N N 15 124.933 0.047 . 1 . . . . . . . . 5507 1 126 . 1 1 45 45 PHE H H 1 8.796 0.001 . 1 . . . . . . . . 5507 1 127 . 1 1 45 45 PHE CA C 13 58.808 0.000 . 1 . . . . . . . . 5507 1 128 . 1 1 46 46 ALA N N 15 118.414 0.020 . 1 . . . . . . . . 5507 1 129 . 1 1 46 46 ALA H H 1 7.865 0.007 . 1 . . . . . . . . 5507 1 130 . 1 1 46 46 ALA CA C 13 51.883 0.000 . 1 . . . . . . . . 5507 1 131 . 1 1 47 47 SER N N 15 113.220 0.029 . 1 . . . . . . . . 5507 1 132 . 1 1 47 47 SER H H 1 8.550 0.000 . 1 . . . . . . . . 5507 1 133 . 1 1 47 47 SER CA C 13 57.284 0.000 . 1 . . . . . . . . 5507 1 134 . 1 1 48 48 GLY N N 15 106.079 0.029 . 1 . . . . . . . . 5507 1 135 . 1 1 48 48 GLY H H 1 8.329 0.004 . 1 . . . . . . . . 5507 1 136 . 1 1 48 48 GLY CA C 13 45.188 0.000 . 1 . . . . . . . . 5507 1 137 . 1 1 49 49 LYS N N 15 120.073 0.071 . 1 . . . . . . . . 5507 1 138 . 1 1 49 49 LYS H H 1 8.454 0.002 . 1 . . . . . . . . 5507 1 139 . 1 1 49 49 LYS CA C 13 53.498 0.000 . 1 . . . . . . . . 5507 1 140 . 1 1 50 50 THR N N 15 111.433 0.047 . 1 . . . . . . . . 5507 1 141 . 1 1 50 50 THR H H 1 8.647 0.005 . 1 . . . . . . . . 5507 1 142 . 1 1 50 50 THR CA C 13 61.532 0.000 . 1 . . . . . . . . 5507 1 143 . 1 1 51 51 SER N N 15 118.150 0.141 . 1 . . . . . . . . 5507 1 144 . 1 1 51 51 SER H H 1 8.597 0.005 . 1 . . . . . . . . 5507 1 145 . 1 1 51 51 SER CA C 13 56.713 0.000 . 1 . . . . . . . . 5507 1 146 . 1 1 52 52 GLU N N 15 118.566 0.093 . 1 . . . . . . . . 5507 1 147 . 1 1 52 52 GLU H H 1 9.069 0.006 . 1 . . . . . . . . 5507 1 148 . 1 1 52 52 GLU CA C 13 58.769 0.000 . 1 . . . . . . . . 5507 1 149 . 1 1 53 53 SER N N 15 111.448 0.067 . 1 . . . . . . . . 5507 1 150 . 1 1 53 53 SER H H 1 8.074 0.005 . 1 . . . . . . . . 5507 1 151 . 1 1 53 53 SER CA C 13 57.140 0.000 . 1 . . . . . . . . 5507 1 152 . 1 1 54 54 GLY N N 15 112.043 0.000 . 1 . . . . . . . . 5507 1 153 . 1 1 54 54 GLY H H 1 8.573 0.000 . 1 . . . . . . . . 5507 1 154 . 1 1 54 54 GLY CA C 13 45.014 0.000 . 1 . . . . . . . . 5507 1 155 . 1 1 55 55 GLU N N 15 115.217 0.024 . 1 . . . . . . . . 5507 1 156 . 1 1 55 55 GLU H H 1 7.200 0.004 . 1 . . . . . . . . 5507 1 157 . 1 1 55 55 GLU CA C 13 54.006 0.000 . 1 . . . . . . . . 5507 1 158 . 1 1 56 56 LEU N N 15 123.712 0.017 . 1 . . . . . . . . 5507 1 159 . 1 1 56 56 LEU H H 1 8.667 0.009 . 1 . . . . . . . . 5507 1 160 . 1 1 56 56 LEU CA C 13 53.566 0.000 . 1 . . . . . . . . 5507 1 161 . 1 1 57 57 HIS N N 15 124.211 0.016 . 1 . . . . . . . . 5507 1 162 . 1 1 57 57 HIS H H 1 8.670 0.000 . 1 . . . . . . . . 5507 1 163 . 1 1 57 57 HIS CA C 13 53.611 0.000 . 1 . . . . . . . . 5507 1 164 . 1 1 58 58 GLY N N 15 108.959 0.000 . 1 . . . . . . . . 5507 1 165 . 1 1 58 58 GLY H H 1 9.078 0.003 . 1 . . . . . . . . 5507 1 166 . 1 1 58 58 GLY CA C 13 46.146 0.000 . 1 . . . . . . . . 5507 1 167 . 1 1 59 59 LEU N N 15 119.453 0.005 . 1 . . . . . . . . 5507 1 168 . 1 1 59 59 LEU H H 1 8.063 0.010 . 1 . . . . . . . . 5507 1 169 . 1 1 59 59 LEU CA C 13 56.640 0.003 . 1 . . . . . . . . 5507 1 170 . 1 1 60 60 THR N N 15 109.457 0.194 . 1 . . . . . . . . 5507 1 171 . 1 1 60 60 THR H H 1 7.805 0.058 . 1 . . . . . . . . 5507 1 172 . 1 1 60 60 THR CA C 13 58.808 0.000 . 1 . . . . . . . . 5507 1 173 . 1 1 61 61 THR N N 15 111.192 0.008 . 1 . . . . . . . . 5507 1 174 . 1 1 61 61 THR H H 1 8.378 0.000 . 1 . . . . . . . . 5507 1 175 . 1 1 61 61 THR CA C 13 59.223 0.000 . 1 . . . . . . . . 5507 1 176 . 1 1 62 62 GLU N N 15 121.328 0.039 . 1 . . . . . . . . 5507 1 177 . 1 1 62 62 GLU H H 1 9.244 0.004 . 1 . . . . . . . . 5507 1 178 . 1 1 62 62 GLU CA C 13 59.674 0.000 . 1 . . . . . . . . 5507 1 179 . 1 1 63 63 GLU N N 15 115.907 0.001 . 1 . . . . . . . . 5507 1 180 . 1 1 63 63 GLU H H 1 8.667 0.008 . 1 . . . . . . . . 5507 1 181 . 1 1 63 63 GLU CA C 13 58.769 0.000 . 1 . . . . . . . . 5507 1 182 . 1 1 64 64 GLU N N 15 115.317 0.024 . 1 . . . . . . . . 5507 1 183 . 1 1 64 64 GLU H H 1 7.218 0.001 . 1 . . . . . . . . 5507 1 184 . 1 1 64 64 GLU CA C 13 56.633 0.000 . 1 . . . . . . . . 5507 1 185 . 1 1 65 65 PHE N N 15 123.726 0.037 . 1 . . . . . . . . 5507 1 186 . 1 1 65 65 PHE H H 1 7.805 0.003 . 1 . . . . . . . . 5507 1 187 . 1 1 65 65 PHE CA C 13 54.018 0.000 . 1 . . . . . . . . 5507 1 188 . 1 1 66 66 VAL N N 15 115.150 0.000 . 1 . . . . . . . . 5507 1 189 . 1 1 66 66 VAL H H 1 7.165 0.004 . 1 . . . . . . . . 5507 1 190 . 1 1 66 66 VAL CA C 13 59.824 0.000 . 1 . . . . . . . . 5507 1 191 . 1 1 67 67 GLU N N 15 121.774 0.000 . 1 . . . . . . . . 5507 1 192 . 1 1 67 67 GLU H H 1 8.541 0.006 . 1 . . . . . . . . 5507 1 193 . 1 1 67 67 GLU CA C 13 56.235 0.000 . 1 . . . . . . . . 5507 1 194 . 1 1 68 68 GLY N N 15 110.975 0.035 . 1 . . . . . . . . 5507 1 195 . 1 1 68 68 GLY H H 1 7.916 0.006 . 1 . . . . . . . . 5507 1 196 . 1 1 68 68 GLY CA C 13 44.290 0.000 . 1 . . . . . . . . 5507 1 197 . 1 1 69 69 ILE N N 15 120.583 0.004 . 1 . . . . . . . . 5507 1 198 . 1 1 69 69 ILE H H 1 8.311 0.001 . 1 . . . . . . . . 5507 1 199 . 1 1 69 69 ILE CA C 13 60.398 0.000 . 1 . . . . . . . . 5507 1 200 . 1 1 70 70 TYR N N 15 124.853 0.004 . 1 . . . . . . . . 5507 1 201 . 1 1 70 70 TYR H H 1 8.649 0.000 . 1 . . . . . . . . 5507 1 202 . 1 1 70 70 TYR CA C 13 56.100 0.000 . 1 . . . . . . . . 5507 1 203 . 1 1 71 71 LYS N N 15 118.555 0.000 . 1 . . . . . . . . 5507 1 204 . 1 1 71 71 LYS H H 1 8.715 0.001 . 1 . . . . . . . . 5507 1 205 . 1 1 71 71 LYS CA C 13 53.159 0.000 . 1 . . . . . . . . 5507 1 206 . 1 1 72 72 VAL N N 15 127.344 0.088 . 1 . . . . . . . . 5507 1 207 . 1 1 72 72 VAL H H 1 9.647 0.004 . 1 . . . . . . . . 5507 1 208 . 1 1 72 72 VAL CA C 13 60.974 0.000 . 1 . . . . . . . . 5507 1 209 . 1 1 73 73 GLU N N 15 128.168 0.066 . 1 . . . . . . . . 5507 1 210 . 1 1 73 73 GLU H H 1 9.662 0.003 . 1 . . . . . . . . 5507 1 211 . 1 1 73 73 GLU CA C 13 54.630 0.000 . 1 . . . . . . . . 5507 1 212 . 1 1 74 74 ILE N N 15 126.302 0.002 . 1 . . . . . . . . 5507 1 213 . 1 1 74 74 ILE H H 1 9.158 0.009 . 1 . . . . . . . . 5507 1 214 . 1 1 74 74 ILE CA C 13 59.855 0.000 . 1 . . . . . . . . 5507 1 215 . 1 1 75 75 ASP N N 15 128.705 0.007 . 1 . . . . . . . . 5507 1 216 . 1 1 75 75 ASP H H 1 8.945 0.008 . 1 . . . . . . . . 5507 1 217 . 1 1 75 75 ASP CA C 13 53.077 0.000 . 1 . . . . . . . . 5507 1 218 . 1 1 76 76 THR N N 15 117.366 0.049 . 1 . . . . . . . . 5507 1 219 . 1 1 76 76 THR H H 1 8.179 0.004 . 1 . . . . . . . . 5507 1 220 . 1 1 76 76 THR CA C 13 64.063 0.000 . 1 . . . . . . . . 5507 1 221 . 1 1 77 77 LYS N N 15 124.486 0.000 . 1 . . . . . . . . 5507 1 222 . 1 1 77 77 LYS H H 1 7.521 0.002 . 1 . . . . . . . . 5507 1 223 . 1 1 77 77 LYS CA C 13 59.946 0.000 . 1 . . . . . . . . 5507 1 224 . 1 1 78 78 SER N N 15 112.925 0.000 . 1 . . . . . . . . 5507 1 225 . 1 1 78 78 SER H H 1 8.176 0.013 . 1 . . . . . . . . 5507 1 226 . 1 1 78 78 SER CA C 13 61.393 0.000 . 1 . . . . . . . . 5507 1 227 . 1 1 79 79 TYR N N 15 121.142 0.000 . 1 . . . . . . . . 5507 1 228 . 1 1 79 79 TYR H H 1 6.778 0.000 . 1 . . . . . . . . 5507 1 229 . 1 1 79 79 TYR CA C 13 60.747 0.000 . 1 . . . . . . . . 5507 1 230 . 1 1 80 80 TRP N N 15 117.304 0.000 . 1 . . . . . . . . 5507 1 231 . 1 1 80 80 TRP H H 1 7.784 0.000 . 1 . . . . . . . . 5507 1 232 . 1 1 80 80 TRP CA C 13 58.801 0.000 . 1 . . . . . . . . 5507 1 233 . 1 1 80 80 TRP NE1 N 15 126.554 0.000 . 1 . . . . . . . . 5507 1 234 . 1 1 80 80 TRP HE1 H 1 10.188 0.000 . 1 . . . . . . . . 5507 1 235 . 1 1 81 81 LYS N N 15 118.285 0.000 . 1 . . . . . . . . 5507 1 236 . 1 1 81 81 LYS H H 1 8.718 0.002 . 1 . . . . . . . . 5507 1 237 . 1 1 81 81 LYS CA C 13 59.312 0.000 . 1 . . . . . . . . 5507 1 238 . 1 1 82 82 ALA N N 15 122.107 0.000 . 1 . . . . . . . . 5507 1 239 . 1 1 82 82 ALA H H 1 7.533 0.006 . 1 . . . . . . . . 5507 1 240 . 1 1 82 82 ALA CA C 13 54.036 0.000 . 1 . . . . . . . . 5507 1 241 . 1 1 83 83 LEU N N 15 117.500 0.000 . 1 . . . . . . . . 5507 1 242 . 1 1 83 83 LEU H H 1 7.279 0.001 . 1 . . . . . . . . 5507 1 243 . 1 1 83 83 LEU CA C 13 54.145 0.000 . 1 . . . . . . . . 5507 1 244 . 1 1 84 84 GLY N N 15 107.411 0.015 . 1 . . . . . . . . 5507 1 245 . 1 1 84 84 GLY H H 1 7.938 0.005 . 1 . . . . . . . . 5507 1 246 . 1 1 84 84 GLY CA C 13 45.142 0.000 . 1 . . . . . . . . 5507 1 247 . 1 1 85 85 ILE N N 15 122.783 0.047 . 1 . . . . . . . . 5507 1 248 . 1 1 85 85 ILE H H 1 7.919 0.001 . 1 . . . . . . . . 5507 1 249 . 1 1 85 85 ILE CA C 13 59.338 0.000 . 1 . . . . . . . . 5507 1 250 . 1 1 86 86 SER N N 15 121.800 0.000 . 1 . . . . . . . . 5507 1 251 . 1 1 86 86 SER H H 1 8.395 0.001 . 1 . . . . . . . . 5507 1 252 . 1 1 86 86 SER CA C 13 54.561 0.000 . 1 . . . . . . . . 5507 1 253 . 1 1 87 87 PRO CA C 13 60.932 0.000 . 1 . . . . . . . . 5507 1 254 . 1 1 88 88 PHE N N 15 115.892 0.000 . 1 . . . . . . . . 5507 1 255 . 1 1 88 88 PHE H H 1 7.329 0.008 . 1 . . . . . . . . 5507 1 256 . 1 1 88 88 PHE CA C 13 59.900 0.000 . 1 . . . . . . . . 5507 1 257 . 1 1 89 89 HIS N N 15 112.927 0.108 . 1 . . . . . . . . 5507 1 258 . 1 1 89 89 HIS H H 1 7.630 0.002 . 1 . . . . . . . . 5507 1 259 . 1 1 89 89 HIS CA C 13 57.765 0.000 . 1 . . . . . . . . 5507 1 260 . 1 1 90 90 GLU N N 15 122.540 0.000 . 1 . . . . . . . . 5507 1 261 . 1 1 90 90 GLU H H 1 8.356 0.002 . 1 . . . . . . . . 5507 1 262 . 1 1 90 90 GLU CA C 13 52.991 0.000 . 1 . . . . . . . . 5507 1 263 . 1 1 91 91 HIS N N 15 116.662 0.060 . 1 . . . . . . . . 5507 1 264 . 1 1 91 91 HIS H H 1 8.089 0.000 . 1 . . . . . . . . 5507 1 265 . 1 1 91 91 HIS CA C 13 54.006 0.000 . 1 . . . . . . . . 5507 1 266 . 1 1 92 92 ALA N N 15 120.209 0.013 . 1 . . . . . . . . 5507 1 267 . 1 1 92 92 ALA H H 1 8.508 0.002 . 1 . . . . . . . . 5507 1 268 . 1 1 92 92 ALA CA C 13 51.329 0.000 . 1 . . . . . . . . 5507 1 269 . 1 1 93 93 GLU N N 15 121.084 0.044 . 1 . . . . . . . . 5507 1 270 . 1 1 93 93 GLU H H 1 8.144 0.002 . 1 . . . . . . . . 5507 1 271 . 1 1 93 93 GLU CA C 13 54.053 0.000 . 1 . . . . . . . . 5507 1 272 . 1 1 94 94 VAL N N 15 122.350 0.071 . 1 . . . . . . . . 5507 1 273 . 1 1 94 94 VAL H H 1 8.914 0.006 . 1 . . . . . . . . 5507 1 274 . 1 1 94 94 VAL CA C 13 61.024 0.000 . 1 . . . . . . . . 5507 1 275 . 1 1 95 95 VAL N N 15 128.020 0.057 . 1 . . . . . . . . 5507 1 276 . 1 1 95 95 VAL H H 1 9.290 0.014 . 1 . . . . . . . . 5507 1 277 . 1 1 95 95 VAL CA C 13 60.701 0.000 . 1 . . . . . . . . 5507 1 278 . 1 1 96 96 PHE N N 15 124.690 0.085 . 1 . . . . . . . . 5507 1 279 . 1 1 96 96 PHE H H 1 9.016 0.001 . 1 . . . . . . . . 5507 1 280 . 1 1 96 96 PHE CA C 13 55.668 0.000 . 1 . . . . . . . . 5507 1 281 . 1 1 97 97 THR N N 15 118.250 0.000 . 1 . . . . . . . . 5507 1 282 . 1 1 97 97 THR H H 1 8.518 0.000 . 1 . . . . . . . . 5507 1 283 . 1 1 97 97 THR CA C 13 62.594 0.000 . 1 . . . . . . . . 5507 1 284 . 1 1 98 98 ALA N N 15 129.433 0.047 . 1 . . . . . . . . 5507 1 285 . 1 1 98 98 ALA H H 1 9.137 0.004 . 1 . . . . . . . . 5507 1 286 . 1 1 98 98 ALA CA C 13 49.713 0.000 . 1 . . . . . . . . 5507 1 287 . 1 1 99 99 ASN N N 15 111.950 0.071 . 1 . . . . . . . . 5507 1 288 . 1 1 99 99 ASN H H 1 8.633 0.003 . 1 . . . . . . . . 5507 1 289 . 1 1 99 99 ASN CA C 13 54.084 0.000 . 1 . . . . . . . . 5507 1 290 . 1 1 100 100 ASP N N 15 117.117 0.025 . 1 . . . . . . . . 5507 1 291 . 1 1 100 100 ASP H H 1 8.891 0.006 . 1 . . . . . . . . 5507 1 292 . 1 1 100 100 ASP CA C 13 55.068 0.000 . 1 . . . . . . . . 5507 1 293 . 1 1 101 101 SER N N 15 117.302 0.000 . 1 . . . . . . . . 5507 1 294 . 1 1 101 101 SER H H 1 8.794 0.005 . 1 . . . . . . . . 5507 1 295 . 1 1 101 101 SER CA C 13 56.869 0.000 . 1 . . . . . . . . 5507 1 296 . 1 1 102 102 GLY N N 15 110.021 0.030 . 1 . . . . . . . . 5507 1 297 . 1 1 102 102 GLY H H 1 7.152 0.004 . 1 . . . . . . . . 5507 1 298 . 1 1 102 102 GLY CA C 13 43.110 0.000 . 1 . . . . . . . . 5507 1 299 . 1 1 103 103 PRO CA C 13 54.006 0.000 . 1 . . . . . . . . 5507 1 300 . 1 1 104 104 ARG N N 15 121.232 0.013 . 1 . . . . . . . . 5507 1 301 . 1 1 104 104 ARG H H 1 8.873 0.026 . 1 . . . . . . . . 5507 1 302 . 1 1 104 104 ARG CA C 13 57.750 0.002 . 1 . . . . . . . . 5507 1 303 . 1 1 105 105 ARG N N 15 106.009 0.013 . 1 . . . . . . . . 5507 1 304 . 1 1 105 105 ARG H H 1 7.271 0.000 . 1 . . . . . . . . 5507 1 305 . 1 1 105 105 ARG CA C 13 54.062 0.056 . 1 . . . . . . . . 5507 1 306 . 1 1 106 106 TYR N N 15 121.200 0.000 . 1 . . . . . . . . 5507 1 307 . 1 1 106 106 TYR H H 1 8.811 0.024 . 1 . . . . . . . . 5507 1 308 . 1 1 106 106 TYR CA C 13 57.627 0.000 . 1 . . . . . . . . 5507 1 309 . 1 1 107 107 THR N N 15 120.600 0.000 . 1 . . . . . . . . 5507 1 310 . 1 1 107 107 THR H H 1 8.858 0.002 . 1 . . . . . . . . 5507 1 311 . 1 1 107 107 THR CA C 13 61.486 0.000 . 1 . . . . . . . . 5507 1 312 . 1 1 108 108 ILE N N 15 127.039 0.055 . 1 . . . . . . . . 5507 1 313 . 1 1 108 108 ILE H H 1 8.798 0.011 . 1 . . . . . . . . 5507 1 314 . 1 1 108 108 ILE CA C 13 58.150 0.000 . 1 . . . . . . . . 5507 1 315 . 1 1 109 109 ALA N N 15 128.355 0.078 . 1 . . . . . . . . 5507 1 316 . 1 1 109 109 ALA H H 1 8.117 0.000 . 1 . . . . . . . . 5507 1 317 . 1 1 109 109 ALA CA C 13 50.330 0.000 . 1 . . . . . . . . 5507 1 318 . 1 1 110 110 ALA N N 15 125.136 0.051 . 1 . . . . . . . . 5507 1 319 . 1 1 110 110 ALA H H 1 9.026 0.006 . 1 . . . . . . . . 5507 1 320 . 1 1 110 110 ALA CA C 13 48.262 0.000 . 1 . . . . . . . . 5507 1 321 . 1 1 111 111 LEU N N 15 124.717 0.131 . 1 . . . . . . . . 5507 1 322 . 1 1 111 111 LEU H H 1 8.790 0.000 . 1 . . . . . . . . 5507 1 323 . 1 1 111 111 LEU CA C 13 53.591 0.000 . 1 . . . . . . . . 5507 1 324 . 1 1 112 112 LEU N N 15 124.353 0.066 . 1 . . . . . . . . 5507 1 325 . 1 1 112 112 LEU H H 1 9.084 0.000 . 1 . . . . . . . . 5507 1 326 . 1 1 112 112 LEU CA C 13 55.109 0.000 . 1 . . . . . . . . 5507 1 327 . 1 1 113 113 SER N N 15 116.964 0.019 . 1 . . . . . . . . 5507 1 328 . 1 1 113 113 SER H H 1 9.082 0.012 . 1 . . . . . . . . 5507 1 329 . 1 1 113 113 SER CA C 13 57.753 0.000 . 1 . . . . . . . . 5507 1 330 . 1 1 114 114 PRO CA C 13 55.688 0.000 . 1 . . . . . . . . 5507 1 331 . 1 1 115 115 TYR N N 15 113.933 0.047 . 1 . . . . . . . . 5507 1 332 . 1 1 115 115 TYR H H 1 8.231 0.001 . 1 . . . . . . . . 5507 1 333 . 1 1 115 115 TYR CA C 13 58.243 0.000 . 1 . . . . . . . . 5507 1 334 . 1 1 116 116 SER N N 15 111.650 0.050 . 1 . . . . . . . . 5507 1 335 . 1 1 116 116 SER H H 1 7.462 0.001 . 1 . . . . . . . . 5507 1 336 . 1 1 116 116 SER CA C 13 56.967 0.000 . 1 . . . . . . . . 5507 1 337 . 1 1 117 117 TYR N N 15 120.473 0.038 . 1 . . . . . . . . 5507 1 338 . 1 1 117 117 TYR H H 1 8.328 0.016 . 1 . . . . . . . . 5507 1 339 . 1 1 117 117 TYR CA C 13 54.834 0.000 . 1 . . . . . . . . 5507 1 340 . 1 1 118 118 SER N N 15 113.806 0.079 . 1 . . . . . . . . 5507 1 341 . 1 1 118 118 SER H H 1 8.442 0.003 . 1 . . . . . . . . 5507 1 342 . 1 1 118 118 SER CA C 13 57.498 0.000 . 1 . . . . . . . . 5507 1 343 . 1 1 119 119 THR N N 15 122.025 0.025 . 1 . . . . . . . . 5507 1 344 . 1 1 119 119 THR H H 1 8.392 0.001 . 1 . . . . . . . . 5507 1 345 . 1 1 119 119 THR CA C 13 63.145 0.000 . 1 . . . . . . . . 5507 1 346 . 1 1 120 120 THR N N 15 116.342 0.003 . 1 . . . . . . . . 5507 1 347 . 1 1 120 120 THR H H 1 8.893 0.006 . 1 . . . . . . . . 5507 1 348 . 1 1 120 120 THR CA C 13 58.245 0.000 . 1 . . . . . . . . 5507 1 349 . 1 1 121 121 ALA N N 15 122.233 0.094 . 1 . . . . . . . . 5507 1 350 . 1 1 121 121 ALA H H 1 8.320 0.000 . 1 . . . . . . . . 5507 1 351 . 1 1 121 121 ALA CA C 13 55.295 0.000 . 1 . . . . . . . . 5507 1 352 . 1 1 122 122 VAL N N 15 120.617 0.024 . 1 . . . . . . . . 5507 1 353 . 1 1 122 122 VAL H H 1 8.135 0.000 . 1 . . . . . . . . 5507 1 354 . 1 1 122 122 VAL CA C 13 60.752 0.000 . 1 . . . . . . . . 5507 1 355 . 1 1 123 123 VAL N N 15 128.426 0.055 . 1 . . . . . . . . 5507 1 356 . 1 1 123 123 VAL H H 1 8.326 0.003 . 1 . . . . . . . . 5507 1 357 . 1 1 123 123 VAL CA C 13 60.470 0.000 . 1 . . . . . . . . 5507 1 358 . 1 1 124 124 THR N N 15 119.927 0.039 . 1 . . . . . . . . 5507 1 359 . 1 1 124 124 THR H H 1 8.714 0.001 . 1 . . . . . . . . 5507 1 360 . 1 1 124 124 THR CA C 13 59.962 0.000 . 1 . . . . . . . . 5507 1 361 . 1 1 125 125 ASN N N 15 121.687 0.057 . 1 . . . . . . . . 5507 1 362 . 1 1 125 125 ASN H H 1 8.685 0.004 . 1 . . . . . . . . 5507 1 363 . 1 1 125 125 ASN CA C 13 50.174 0.000 . 1 . . . . . . . . 5507 1 364 . 1 1 126 126 PRO CA C 13 63.076 0.000 . 1 . . . . . . . . 5507 1 365 . 1 1 127 127 LYS N N 15 120.297 0.011 . 1 . . . . . . . . 5507 1 366 . 1 1 127 127 LYS H H 1 7.980 0.007 . 1 . . . . . . . . 5507 1 367 . 1 1 127 127 LYS CA C 13 55.779 0.000 . 1 . . . . . . . . 5507 1 368 . 1 1 128 128 GLU N N 15 126.567 0.024 . 1 . . . . . . . . 5507 1 369 . 1 1 128 128 GLU H H 1 7.650 0.000 . 1 . . . . . . . . 5507 1 370 . 1 1 128 128 GLU CA C 13 57.626 0.000 . 1 . . . . . . . . 5507 1 stop_ save_