################################### # 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_TTR_L55P_cs _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode TTR_L55P_cs _Assigned_chem_shift_list.Entry_ID 5510 _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 . 5510 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 3 3 PRO CA C 13 63.022 0.100 . 1 . . . . . . . . 5510 1 2 . 1 1 4 4 THR N N 15 113.389 0.015 . 1 . . . . . . . . 5510 1 3 . 1 1 4 4 THR H H 1 8.154 0.002 . 1 . . . . . . . . 5510 1 4 . 1 1 4 4 THR CA C 13 61.503 0.100 . 1 . . . . . . . . 5510 1 5 . 1 1 5 5 GLY N N 15 110.786 0.019 . 1 . . . . . . . . 5510 1 6 . 1 1 5 5 GLY H H 1 8.280 0.010 . 1 . . . . . . . . 5510 1 7 . 1 1 5 5 GLY CA C 13 45.053 0.100 . 1 . . . . . . . . 5510 1 8 . 1 1 6 6 THR N N 15 112.777 0.033 . 1 . . . . . . . . 5510 1 9 . 1 1 6 6 THR H H 1 8.021 0.008 . 1 . . . . . . . . 5510 1 10 . 1 1 6 6 THR CA C 13 61.451 0.100 . 1 . . . . . . . . 5510 1 11 . 1 1 7 7 GLY N N 15 110.861 0.055 . 1 . . . . . . . . 5510 1 12 . 1 1 7 7 GLY H H 1 8.332 0.009 . 1 . . . . . . . . 5510 1 13 . 1 1 7 7 GLY CA C 13 44.939 0.100 . 1 . . . . . . . . 5510 1 14 . 1 1 8 8 GLU N N 15 120.365 0.049 . 1 . . . . . . . . 5510 1 15 . 1 1 8 8 GLU H H 1 8.114 0.005 . 1 . . . . . . . . 5510 1 16 . 1 1 8 8 GLU CA C 13 55.860 0.100 . 1 . . . . . . . . 5510 1 17 . 1 1 9 9 SER N N 15 116.891 0.013 . 1 . . . . . . . . 5510 1 18 . 1 1 9 9 SER H H 1 8.255 0.008 . 1 . . . . . . . . 5510 1 19 . 1 1 9 9 SER CA C 13 57.965 0.100 . 1 . . . . . . . . 5510 1 20 . 1 1 10 10 LYS N N 15 123.094 0.150 . 1 . . . . . . . . 5510 1 21 . 1 1 10 10 LYS H H 1 8.308 0.001 . 1 . . . . . . . . 5510 1 22 . 1 1 10 10 LYS CA C 13 55.126 0.100 . 1 . . . . . . . . 5510 1 23 . 1 1 11 11 CYS N N 15 120.356 0.062 . 1 . . . . . . . . 5510 1 24 . 1 1 11 11 CYS H H 1 8.297 0.005 . 1 . . . . . . . . 5510 1 25 . 1 1 11 11 CYS CA C 13 51.247 0.100 . 1 . . . . . . . . 5510 1 26 . 1 1 13 13 LEU N N 15 118.715 0.214 . 1 . . . . . . . . 5510 1 27 . 1 1 13 13 LEU H H 1 6.903 0.115 . 1 . . . . . . . . 5510 1 28 . 1 1 14 14 MET N N 15 126.919 0.100 . 1 . . . . . . . . 5510 1 29 . 1 1 14 14 MET H H 1 8.891 0.010 . 1 . . . . . . . . 5510 1 30 . 1 1 15 15 VAL N N 15 121.962 0.253 . 1 . . . . . . . . 5510 1 31 . 1 1 15 15 VAL H H 1 7.484 0.064 . 1 . . . . . . . . 5510 1 32 . 1 1 16 16 LYS N N 15 128.163 0.100 . 1 . . . . . . . . 5510 1 33 . 1 1 16 16 LYS H H 1 8.744 0.010 . 1 . . . . . . . . 5510 1 34 . 1 1 17 17 VAL N N 15 126.107 0.107 . 1 . . . . . . . . 5510 1 35 . 1 1 17 17 VAL H H 1 9.010 0.012 . 1 . . . . . . . . 5510 1 36 . 1 1 17 17 VAL CA C 13 60.710 0.100 . 1 . . . . . . . . 5510 1 37 . 1 1 18 18 LEU N N 15 126.270 0.043 . 1 . . . . . . . . 5510 1 38 . 1 1 18 18 LEU H H 1 8.708 0.011 . 1 . . . . . . . . 5510 1 39 . 1 1 18 18 LEU CA C 13 53.429 0.100 . 1 . . . . . . . . 5510 1 40 . 1 1 19 19 ASP N N 15 121.601 0.001 . 1 . . . . . . . . 5510 1 41 . 1 1 19 19 ASP H H 1 8.646 0.018 . 1 . . . . . . . . 5510 1 42 . 1 1 19 19 ASP CA C 13 53.108 0.100 . 1 . . . . . . . . 5510 1 43 . 1 1 20 20 ALA N N 15 127.941 0.083 . 1 . . . . . . . . 5510 1 44 . 1 1 20 20 ALA H H 1 9.040 0.017 . 1 . . . . . . . . 5510 1 45 . 1 1 20 20 ALA CA C 13 58.396 0.100 . 1 . . . . . . . . 5510 1 46 . 1 1 21 21 VAL N N 15 120.672 0.100 . 1 . . . . . . . . 5510 1 47 . 1 1 21 21 VAL H H 1 9.769 0.010 . 1 . . . . . . . . 5510 1 48 . 1 1 22 22 ARG N N 15 116.577 0.100 . 1 . . . . . . . . 5510 1 49 . 1 1 22 22 ARG CA C 13 8.369 0.100 . 1 . . . . . . . . 5510 1 50 . 1 1 23 23 GLY N N 15 109.080 0.100 . 1 . . . . . . . . 5510 1 51 . 1 1 23 23 GLY H H 1 7.538 0.010 . 1 . . . . . . . . 5510 1 52 . 1 1 23 23 GLY CA C 13 46.550 0.100 . 1 . . . . . . . . 5510 1 53 . 1 1 24 24 SER N N 15 111.361 0.082 . 1 . . . . . . . . 5510 1 54 . 1 1 24 24 SER H H 1 7.376 0.021 . 1 . . . . . . . . 5510 1 55 . 1 1 24 24 SER CA C 13 55.059 0.100 . 1 . . . . . . . . 5510 1 56 . 1 1 25 25 PRO CA C 13 62.570 0.100 . 1 . . . . . . . . 5510 1 57 . 1 1 26 26 ALA N N 15 127.607 0.131 . 1 . . . . . . . . 5510 1 58 . 1 1 26 26 ALA H H 1 8.310 0.014 . 1 . . . . . . . . 5510 1 59 . 1 1 26 26 ALA CA C 13 50.702 0.100 . 1 . . . . . . . . 5510 1 60 . 1 1 27 27 ILE N N 15 127.587 0.160 . 1 . . . . . . . . 5510 1 61 . 1 1 27 27 ILE H H 1 7.916 0.004 . 1 . . . . . . . . 5510 1 62 . 1 1 27 27 ILE CA C 13 61.555 0.100 . 1 . . . . . . . . 5510 1 63 . 1 1 28 28 ASN N N 15 122.637 0.160 . 1 . . . . . . . . 5510 1 64 . 1 1 28 28 ASN H H 1 8.014 0.007 . 1 . . . . . . . . 5510 1 65 . 1 1 28 28 ASN CA C 13 54.236 0.100 . 1 . . . . . . . . 5510 1 66 . 1 1 29 29 VAL N N 15 120.249 0.214 . 1 . . . . . . . . 5510 1 67 . 1 1 29 29 VAL H H 1 8.509 0.009 . 1 . . . . . . . . 5510 1 68 . 1 1 29 29 VAL CA C 13 60.982 0.100 . 1 . . . . . . . . 5510 1 69 . 1 1 30 30 ALA N N 15 130.845 0.219 . 1 . . . . . . . . 5510 1 70 . 1 1 30 30 ALA H H 1 9.045 0.008 . 1 . . . . . . . . 5510 1 71 . 1 1 30 30 ALA CA C 13 52.634 0.100 . 1 . . . . . . . . 5510 1 72 . 1 1 31 31 VAL N N 15 122.018 0.116 . 1 . . . . . . . . 5510 1 73 . 1 1 31 31 VAL H H 1 8.193 0.011 . 1 . . . . . . . . 5510 1 74 . 1 1 31 31 VAL CA C 13 60.385 0.100 . 1 . . . . . . . . 5510 1 75 . 1 1 32 32 HIS N N 15 123.982 0.025 . 1 . . . . . . . . 5510 1 76 . 1 1 32 32 HIS H H 1 9.049 0.007 . 1 . . . . . . . . 5510 1 77 . 1 1 32 32 HIS CA C 13 54.246 0.100 . 1 . . . . . . . . 5510 1 78 . 1 1 33 33 VAL N N 15 121.557 0.061 . 1 . . . . . . . . 5510 1 79 . 1 1 33 33 VAL H H 1 9.219 0.004 . 1 . . . . . . . . 5510 1 80 . 1 1 33 33 VAL CA C 13 59.368 0.100 . 1 . . . . . . . . 5510 1 81 . 1 1 34 34 PHE N N 15 128.213 0.018 . 1 . . . . . . . . 5510 1 82 . 1 1 34 34 PHE H H 1 9.927 0.013 . 1 . . . . . . . . 5510 1 83 . 1 1 34 34 PHE CA C 13 55.802 0.100 . 1 . . . . . . . . 5510 1 84 . 1 1 35 35 ARG N N 15 122.679 0.030 . 1 . . . . . . . . 5510 1 85 . 1 1 35 35 ARG H H 1 9.496 0.010 . 1 . . . . . . . . 5510 1 86 . 1 1 35 35 ARG CA C 13 53.965 0.100 . 1 . . . . . . . . 5510 1 87 . 1 1 36 36 LYS N N 15 130.052 0.067 . 1 . . . . . . . . 5510 1 88 . 1 1 36 36 LYS H H 1 8.570 0.008 . 1 . . . . . . . . 5510 1 89 . 1 1 36 36 LYS CA C 13 56.772 0.100 . 1 . . . . . . . . 5510 1 90 . 1 1 37 37 ALA N N 15 131.295 0.148 . 1 . . . . . . . . 5510 1 91 . 1 1 37 37 ALA H H 1 8.757 0.009 . 1 . . . . . . . . 5510 1 92 . 1 1 37 37 ALA CA C 13 50.540 0.100 . 1 . . . . . . . . 5510 1 93 . 1 1 38 38 ALA N N 15 122.043 0.081 . 1 . . . . . . . . 5510 1 94 . 1 1 38 38 ALA H H 1 8.309 0.015 . 1 . . . . . . . . 5510 1 95 . 1 1 38 38 ALA CA C 13 53.716 0.100 . 1 . . . . . . . . 5510 1 96 . 1 1 39 39 ASP N N 15 115.748 0.073 . 1 . . . . . . . . 5510 1 97 . 1 1 39 39 ASP H H 1 7.703 0.008 . 1 . . . . . . . . 5510 1 98 . 1 1 39 39 ASP CA C 13 52.772 0.100 . 1 . . . . . . . . 5510 1 99 . 1 1 40 40 ASP N N 15 113.225 0.106 . 1 . . . . . . . . 5510 1 100 . 1 1 40 40 ASP H H 1 7.903 0.008 . 1 . . . . . . . . 5510 1 101 . 1 1 40 40 ASP CA C 13 55.579 0.100 . 1 . . . . . . . . 5510 1 102 . 1 1 41 41 THR N N 15 110.817 0.117 . 1 . . . . . . . . 5510 1 103 . 1 1 41 41 THR H H 1 7.254 0.007 . 1 . . . . . . . . 5510 1 104 . 1 1 41 41 THR CA C 13 61.011 0.100 . 1 . . . . . . . . 5510 1 105 . 1 1 42 42 TRP N N 15 120.105 0.073 . 1 . . . . . . . . 5510 1 106 . 1 1 42 42 TRP H H 1 8.403 0.005 . 1 . . . . . . . . 5510 1 107 . 1 1 42 42 TRP CA C 13 55.289 0.100 . 1 . . . . . . . . 5510 1 108 . 1 1 42 42 TRP NE1 N 15 128.932 0.100 . 1 . . . . . . . . 5510 1 109 . 1 1 42 42 TRP HE1 H 1 9.897 0.010 . 1 . . . . . . . . 5510 1 110 . 1 1 43 43 GLU N N 15 126.272 0.040 . 1 . . . . . . . . 5510 1 111 . 1 1 43 43 GLU H H 1 9.223 0.010 . 1 . . . . . . . . 5510 1 112 . 1 1 43 43 GLU CA C 13 52.702 0.100 . 1 . . . . . . . . 5510 1 113 . 1 1 44 44 PRO CA C 13 64.431 0.100 . 1 . . . . . . . . 5510 1 114 . 1 1 45 45 PHE N N 15 125.364 0.051 . 1 . . . . . . . . 5510 1 115 . 1 1 45 45 PHE H H 1 8.756 0.014 . 1 . . . . . . . . 5510 1 116 . 1 1 45 45 PHE CA C 13 58.765 0.000 . 1 . . . . . . . . 5510 1 117 . 1 1 46 46 ALA N N 15 119.215 0.120 . 1 . . . . . . . . 5510 1 118 . 1 1 46 46 ALA H H 1 8.011 0.014 . 1 . . . . . . . . 5510 1 119 . 1 1 46 46 ALA CA C 13 51.719 0.100 . 1 . . . . . . . . 5510 1 120 . 1 1 47 47 SER N N 15 114.180 0.047 . 1 . . . . . . . . 5510 1 121 . 1 1 47 47 SER H H 1 8.574 0.013 . 1 . . . . . . . . 5510 1 122 . 1 1 47 47 SER CA C 13 57.284 0.100 . 1 . . . . . . . . 5510 1 123 . 1 1 48 48 GLY N N 15 109.030 0.178 . 1 . . . . . . . . 5510 1 124 . 1 1 48 48 GLY H H 1 8.583 0.018 . 1 . . . . . . . . 5510 1 125 . 1 1 48 48 GLY CA C 13 44.842 0.100 . 1 . . . . . . . . 5510 1 126 . 1 1 49 49 LYS N N 15 120.203 0.004 . 1 . . . . . . . . 5510 1 127 . 1 1 49 49 LYS H H 1 8.489 0.009 . 1 . . . . . . . . 5510 1 128 . 1 1 49 49 LYS CA C 13 53.498 0.100 . 1 . . . . . . . . 5510 1 129 . 1 1 50 50 THR N N 15 113.167 0.046 . 1 . . . . . . . . 5510 1 130 . 1 1 50 50 THR H H 1 8.929 0.011 . 1 . . . . . . . . 5510 1 131 . 1 1 50 50 THR CA C 13 61.969 0.100 . 1 . . . . . . . . 5510 1 132 . 1 1 51 51 SER N N 15 119.279 0.171 . 1 . . . . . . . . 5510 1 133 . 1 1 51 51 SER H H 1 7.550 0.003 . 1 . . . . . . . . 5510 1 134 . 1 1 51 51 SER CA C 13 56.820 0.100 . 1 . . . . . . . . 5510 1 135 . 1 1 52 52 GLU N N 15 118.795 0.169 . 1 . . . . . . . . 5510 1 136 . 1 1 52 52 GLU H H 1 9.132 0.013 . 1 . . . . . . . . 5510 1 137 . 1 1 52 52 GLU CA C 13 58.877 0.100 . 1 . . . . . . . . 5510 1 138 . 1 1 53 53 SER N N 15 111.428 0.039 . 1 . . . . . . . . 5510 1 139 . 1 1 53 53 SER H H 1 8.014 0.004 . 1 . . . . . . . . 5510 1 140 . 1 1 53 53 SER CA C 13 57.544 0.100 . 1 . . . . . . . . 5510 1 141 . 1 1 54 54 GLY N N 15 110.779 0.035 . 1 . . . . . . . . 5510 1 142 . 1 1 54 54 GLY H H 1 8.443 0.008 . 1 . . . . . . . . 5510 1 143 . 1 1 54 54 GLY CA C 13 45.330 0.100 . 1 . . . . . . . . 5510 1 144 . 1 1 55 55 GLU N N 15 115.853 0.207 . 1 . . . . . . . . 5510 1 145 . 1 1 55 55 GLU H H 1 7.048 0.017 . 1 . . . . . . . . 5510 1 146 . 1 1 55 55 GLU CA C 13 52.103 0.100 . 1 . . . . . . . . 5510 1 147 . 1 1 56 56 PRO CA C 13 58.064 0.100 . 1 . . . . . . . . 5510 1 148 . 1 1 57 57 HIS N N 15 124.180 0.028 . 1 . . . . . . . . 5510 1 149 . 1 1 57 57 HIS H H 1 8.337 0.041 . 1 . . . . . . . . 5510 1 150 . 1 1 57 57 HIS CA C 13 55.313 0.013 . 1 . . . . . . . . 5510 1 151 . 1 1 58 58 GLY N N 15 113.989 0.422 . 1 . . . . . . . . 5510 1 152 . 1 1 58 58 GLY H H 1 8.446 0.076 . 1 . . . . . . . . 5510 1 153 . 1 1 58 58 GLY CA C 13 46.587 0.100 . 1 . . . . . . . . 5510 1 154 . 1 1 59 59 LEU N N 15 120.624 0.249 . 1 . . . . . . . . 5510 1 155 . 1 1 59 59 LEU H H 1 8.345 0.016 . 1 . . . . . . . . 5510 1 156 . 1 1 59 59 LEU CA C 13 57.659 0.100 . 1 . . . . . . . . 5510 1 157 . 1 1 60 60 THR N N 15 108.207 0.078 . 1 . . . . . . . . 5510 1 158 . 1 1 60 60 THR H H 1 7.615 0.098 . 1 . . . . . . . . 5510 1 159 . 1 1 60 60 THR CA C 13 59.366 0.100 . 1 . . . . . . . . 5510 1 160 . 1 1 61 61 THR N N 15 110.171 0.041 . 1 . . . . . . . . 5510 1 161 . 1 1 61 61 THR H H 1 8.366 0.008 . 1 . . . . . . . . 5510 1 162 . 1 1 61 61 THR CA C 13 58.914 0.100 . 1 . . . . . . . . 5510 1 163 . 1 1 62 62 GLU N N 15 121.127 0.103 . 1 . . . . . . . . 5510 1 164 . 1 1 62 62 GLU H H 1 9.141 0.015 . 1 . . . . . . . . 5510 1 165 . 1 1 62 62 GLU CA C 13 59.649 0.100 . 1 . . . . . . . . 5510 1 166 . 1 1 63 63 GLU N N 15 115.948 0.074 . 1 . . . . . . . . 5510 1 167 . 1 1 63 63 GLU H H 1 8.571 0.011 . 1 . . . . . . . . 5510 1 168 . 1 1 63 63 GLU CA C 13 58.597 0.100 . 1 . . . . . . . . 5510 1 169 . 1 1 64 64 GLU N N 15 115.123 0.014 . 1 . . . . . . . . 5510 1 170 . 1 1 64 64 GLU H H 1 7.247 0.004 . 1 . . . . . . . . 5510 1 171 . 1 1 64 64 GLU CA C 13 56.633 0.100 . 1 . . . . . . . . 5510 1 172 . 1 1 65 65 PHE N N 15 123.425 0.106 . 1 . . . . . . . . 5510 1 173 . 1 1 65 65 PHE H H 1 7.835 0.007 . 1 . . . . . . . . 5510 1 174 . 1 1 65 65 PHE CA C 13 54.737 0.100 . 1 . . . . . . . . 5510 1 175 . 1 1 66 66 VAL N N 15 115.429 0.100 . 1 . . . . . . . . 5510 1 176 . 1 1 66 66 VAL H H 1 7.117 0.010 . 1 . . . . . . . . 5510 1 177 . 1 1 66 66 VAL CA C 13 59.579 0.100 . 1 . . . . . . . . 5510 1 178 . 1 1 67 67 GLU N N 15 122.071 0.041 . 1 . . . . . . . . 5510 1 179 . 1 1 67 67 GLU H H 1 8.566 0.010 . 1 . . . . . . . . 5510 1 180 . 1 1 67 67 GLU CA C 13 56.491 0.100 . 1 . . . . . . . . 5510 1 181 . 1 1 68 68 GLY N N 15 110.872 0.111 . 1 . . . . . . . . 5510 1 182 . 1 1 68 68 GLY H H 1 7.965 0.012 . 1 . . . . . . . . 5510 1 183 . 1 1 68 68 GLY CA C 13 44.430 0.100 . 1 . . . . . . . . 5510 1 184 . 1 1 69 69 ILE N N 15 120.607 0.132 . 1 . . . . . . . . 5510 1 185 . 1 1 69 69 ILE H H 1 8.272 0.007 . 1 . . . . . . . . 5510 1 186 . 1 1 69 69 ILE CA C 13 60.398 0.100 . 1 . . . . . . . . 5510 1 187 . 1 1 70 70 TYR N N 15 124.738 0.158 . 1 . . . . . . . . 5510 1 188 . 1 1 70 70 TYR H H 1 8.609 0.014 . 1 . . . . . . . . 5510 1 189 . 1 1 70 70 TYR CA C 13 56.140 0.100 . 1 . . . . . . . . 5510 1 190 . 1 1 71 71 LYS N N 15 118.522 0.047 . 1 . . . . . . . . 5510 1 191 . 1 1 71 71 LYS H H 1 8.662 0.015 . 1 . . . . . . . . 5510 1 192 . 1 1 71 71 LYS CA C 13 53.256 0.100 . 1 . . . . . . . . 5510 1 193 . 1 1 72 72 VAL N N 15 127.215 0.085 . 1 . . . . . . . . 5510 1 194 . 1 1 72 72 VAL H H 1 9.551 0.010 . 1 . . . . . . . . 5510 1 195 . 1 1 72 72 VAL CA C 13 60.702 0.100 . 1 . . . . . . . . 5510 1 196 . 1 1 73 73 GLU N N 15 128.244 0.080 . 1 . . . . . . . . 5510 1 197 . 1 1 73 73 GLU H H 1 9.766 0.007 . 1 . . . . . . . . 5510 1 198 . 1 1 73 73 GLU CA C 13 54.526 0.100 . 1 . . . . . . . . 5510 1 199 . 1 1 74 74 ILE N N 15 125.886 0.020 . 1 . . . . . . . . 5510 1 200 . 1 1 74 74 ILE H H 1 9.057 0.004 . 1 . . . . . . . . 5510 1 201 . 1 1 74 74 ILE CA C 13 59.509 0.100 . 1 . . . . . . . . 5510 1 202 . 1 1 75 75 ASP N N 15 127.929 0.100 . 1 . . . . . . . . 5510 1 203 . 1 1 75 75 ASP H H 1 8.566 0.015 . 1 . . . . . . . . 5510 1 204 . 1 1 75 75 ASP CA C 13 53.193 0.100 . 1 . . . . . . . . 5510 1 205 . 1 1 76 76 THR N N 15 117.055 0.063 . 1 . . . . . . . . 5510 1 206 . 1 1 76 76 THR H H 1 8.147 0.025 . 1 . . . . . . . . 5510 1 207 . 1 1 76 76 THR CA C 13 64.063 0.100 . 1 . . . . . . . . 5510 1 208 . 1 1 77 77 LYS N N 15 124.387 0.019 . 1 . . . . . . . . 5510 1 209 . 1 1 77 77 LYS H H 1 7.646 0.010 . 1 . . . . . . . . 5510 1 210 . 1 1 77 77 LYS CA C 13 60.000 0.100 . 1 . . . . . . . . 5510 1 211 . 1 1 78 78 SER N N 15 112.883 0.059 . 1 . . . . . . . . 5510 1 212 . 1 1 78 78 SER H H 1 7.987 0.044 . 1 . . . . . . . . 5510 1 213 . 1 1 78 78 SER CA C 13 61.507 0.100 . 1 . . . . . . . . 5510 1 214 . 1 1 79 79 TYR N N 15 121.116 0.036 . 1 . . . . . . . . 5510 1 215 . 1 1 79 79 TYR H H 1 6.767 0.013 . 1 . . . . . . . . 5510 1 216 . 1 1 79 79 TYR CA C 13 60.706 0.100 . 1 . . . . . . . . 5510 1 217 . 1 1 80 80 TRP N N 15 117.231 0.103 . 1 . . . . . . . . 5510 1 218 . 1 1 80 80 TRP H H 1 7.778 0.007 . 1 . . . . . . . . 5510 1 219 . 1 1 80 80 TRP CA C 13 58.750 0.100 . 1 . . . . . . . . 5510 1 220 . 1 1 80 80 TRP NE1 N 15 126.477 0.100 . 1 . . . . . . . . 5510 1 221 . 1 1 80 80 TRP HE1 H 1 10.197 0.010 . 1 . . . . . . . . 5510 1 222 . 1 1 81 81 LYS N N 15 118.211 0.105 . 1 . . . . . . . . 5510 1 223 . 1 1 81 81 LYS H H 1 8.679 0.010 . 1 . . . . . . . . 5510 1 224 . 1 1 81 81 LYS CA C 13 59.228 0.100 . 1 . . . . . . . . 5510 1 225 . 1 1 82 82 ALA N N 15 122.081 0.036 . 1 . . . . . . . . 5510 1 226 . 1 1 82 82 ALA H H 1 7.524 0.007 . 1 . . . . . . . . 5510 1 227 . 1 1 82 82 ALA CA C 13 53.965 0.100 . 1 . . . . . . . . 5510 1 228 . 1 1 83 83 LEU N N 15 117.474 0.036 . 1 . . . . . . . . 5510 1 229 . 1 1 83 83 LEU H H 1 7.282 0.003 . 1 . . . . . . . . 5510 1 230 . 1 1 83 83 LEU CA C 13 54.145 0.100 . 1 . . . . . . . . 5510 1 231 . 1 1 84 84 GLY N N 15 107.494 0.150 . 1 . . . . . . . . 5510 1 232 . 1 1 84 84 GLY H H 1 7.919 0.007 . 1 . . . . . . . . 5510 1 233 . 1 1 84 84 GLY CA C 13 45.263 0.100 . 1 . . . . . . . . 5510 1 234 . 1 1 85 85 ILE N N 15 122.760 0.056 . 1 . . . . . . . . 5510 1 235 . 1 1 85 85 ILE H H 1 7.921 0.008 . 1 . . . . . . . . 5510 1 236 . 1 1 85 85 ILE CA C 13 59.338 0.100 . 1 . . . . . . . . 5510 1 237 . 1 1 86 86 SER N N 15 121.736 0.090 . 1 . . . . . . . . 5510 1 238 . 1 1 86 86 SER H H 1 8.386 0.006 . 1 . . . . . . . . 5510 1 239 . 1 1 86 86 SER CA C 13 54.526 0.100 . 1 . . . . . . . . 5510 1 240 . 1 1 87 87 PRO CA C 13 61.177 0.100 . 1 . . . . . . . . 5510 1 241 . 1 1 88 88 PHE N N 15 115.974 0.037 . 1 . . . . . . . . 5510 1 242 . 1 1 88 88 PHE H H 1 7.325 0.002 . 1 . . . . . . . . 5510 1 243 . 1 1 88 88 PHE CA C 13 60.156 0.100 . 1 . . . . . . . . 5510 1 244 . 1 1 89 89 HIS N N 15 112.653 0.075 . 1 . . . . . . . . 5510 1 245 . 1 1 89 89 HIS H H 1 7.477 0.010 . 1 . . . . . . . . 5510 1 246 . 1 1 89 89 HIS CA C 13 57.383 0.100 . 1 . . . . . . . . 5510 1 247 . 1 1 90 90 GLU N N 15 122.868 0.132 . 1 . . . . . . . . 5510 1 248 . 1 1 90 90 GLU H H 1 8.368 0.010 . 1 . . . . . . . . 5510 1 249 . 1 1 90 90 GLU CA C 13 52.991 0.100 . 1 . . . . . . . . 5510 1 250 . 1 1 91 91 HIS N N 15 116.968 0.046 . 1 . . . . . . . . 5510 1 251 . 1 1 91 91 HIS H H 1 8.055 0.013 . 1 . . . . . . . . 5510 1 252 . 1 1 91 91 HIS CA C 13 54.296 0.100 . 1 . . . . . . . . 5510 1 253 . 1 1 92 92 ALA N N 15 120.540 0.226 . 1 . . . . . . . . 5510 1 254 . 1 1 92 92 ALA H H 1 8.331 0.009 . 1 . . . . . . . . 5510 1 255 . 1 1 92 92 ALA CA C 13 51.282 0.100 . 1 . . . . . . . . 5510 1 256 . 1 1 93 93 GLU N N 15 120.691 0.155 . 1 . . . . . . . . 5510 1 257 . 1 1 93 93 GLU H H 1 8.102 0.001 . 1 . . . . . . . . 5510 1 258 . 1 1 93 93 GLU CA C 13 54.109 0.100 . 1 . . . . . . . . 5510 1 259 . 1 1 94 94 VAL N N 15 120.963 0.100 . 1 . . . . . . . . 5510 1 260 . 1 1 94 94 VAL H H 1 8.879 0.010 . 1 . . . . . . . . 5510 1 261 . 1 1 94 94 VAL CA C 13 61.024 0.100 . 1 . . . . . . . . 5510 1 262 . 1 1 95 95 VAL N N 15 127.884 0.136 . 1 . . . . . . . . 5510 1 263 . 1 1 95 95 VAL H H 1 9.110 0.009 . 1 . . . . . . . . 5510 1 264 . 1 1 95 95 VAL CA C 13 60.772 0.100 . 1 . . . . . . . . 5510 1 265 . 1 1 96 96 PHE N N 15 124.592 0.054 . 1 . . . . . . . . 5510 1 266 . 1 1 96 96 PHE H H 1 8.995 0.011 . 1 . . . . . . . . 5510 1 267 . 1 1 96 96 PHE CA C 13 56.001 0.100 . 1 . . . . . . . . 5510 1 268 . 1 1 97 97 THR N N 15 118.255 0.063 . 1 . . . . . . . . 5510 1 269 . 1 1 97 97 THR H H 1 8.600 0.006 . 1 . . . . . . . . 5510 1 270 . 1 1 97 97 THR CA C 13 62.774 0.100 . 1 . . . . . . . . 5510 1 271 . 1 1 98 98 ALA N N 15 129.465 0.190 . 1 . . . . . . . . 5510 1 272 . 1 1 98 98 ALA H H 1 9.136 0.011 . 1 . . . . . . . . 5510 1 273 . 1 1 98 98 ALA CA C 13 49.544 0.100 . 1 . . . . . . . . 5510 1 274 . 1 1 99 99 ASN N N 15 125.008 0.012 . 1 . . . . . . . . 5510 1 275 . 1 1 99 99 ASN H H 1 8.522 0.014 . 1 . . . . . . . . 5510 1 276 . 1 1 99 99 ASN CA C 13 54.109 0.100 . 1 . . . . . . . . 5510 1 277 . 1 1 100 100 ASP N N 15 117.292 0.153 . 1 . . . . . . . . 5510 1 278 . 1 1 100 100 ASP H H 1 8.872 0.013 . 1 . . . . . . . . 5510 1 279 . 1 1 100 100 ASP CA C 13 55.118 0.100 . 1 . . . . . . . . 5510 1 280 . 1 1 101 101 SER N N 15 117.217 0.120 . 1 . . . . . . . . 5510 1 281 . 1 1 101 101 SER H H 1 8.741 0.013 . 1 . . . . . . . . 5510 1 282 . 1 1 101 101 SER CA C 13 56.869 0.100 . 1 . . . . . . . . 5510 1 283 . 1 1 102 102 GLY N N 15 109.995 0.007 . 1 . . . . . . . . 5510 1 284 . 1 1 102 102 GLY H H 1 7.155 0.010 . 1 . . . . . . . . 5510 1 285 . 1 1 102 102 GLY CA C 13 43.110 0.100 . 1 . . . . . . . . 5510 1 286 . 1 1 103 103 PRO CA C 13 57.500 0.100 . 1 . . . . . . . . 5510 1 287 . 1 1 104 104 ARG N N 15 121.209 0.020 . 1 . . . . . . . . 5510 1 288 . 1 1 104 104 ARG H H 1 8.874 0.019 . 1 . . . . . . . . 5510 1 289 . 1 1 104 104 ARG CA C 13 57.726 0.100 . 1 . . . . . . . . 5510 1 290 . 1 1 105 105 ARG N N 15 106.332 0.045 . 1 . . . . . . . . 5510 1 291 . 1 1 105 105 ARG H H 1 7.309 0.008 . 1 . . . . . . . . 5510 1 292 . 1 1 105 105 ARG CA C 13 54.501 0.100 . 1 . . . . . . . . 5510 1 293 . 1 1 106 106 TYR N N 15 121.550 0.070 . 1 . . . . . . . . 5510 1 294 . 1 1 106 106 TYR H H 1 8.777 0.017 . 1 . . . . . . . . 5510 1 295 . 1 1 106 106 TYR CA C 13 57.669 0.100 . 1 . . . . . . . . 5510 1 296 . 1 1 107 107 THR N N 15 120.464 0.192 . 1 . . . . . . . . 5510 1 297 . 1 1 107 107 THR H H 1 8.806 0.002 . 1 . . . . . . . . 5510 1 298 . 1 1 107 107 THR CA C 13 61.460 0.100 . 1 . . . . . . . . 5510 1 299 . 1 1 108 108 ILE N N 15 113.124 0.108 . 1 . . . . . . . . 5510 1 300 . 1 1 108 108 ILE H H 1 7.677 0.009 . 1 . . . . . . . . 5510 1 301 . 1 1 108 108 ILE CA C 13 57.463 0.100 . 1 . . . . . . . . 5510 1 302 . 1 1 109 109 ALA N N 15 127.264 0.193 . 1 . . . . . . . . 5510 1 303 . 1 1 109 109 ALA H H 1 9.262 0.014 . 1 . . . . . . . . 5510 1 304 . 1 1 109 109 ALA CA C 13 49.970 0.100 . 1 . . . . . . . . 5510 1 305 . 1 1 110 110 ALA N N 15 125.171 0.100 . 1 . . . . . . . . 5510 1 306 . 1 1 110 110 ALA H H 1 9.045 0.021 . 1 . . . . . . . . 5510 1 307 . 1 1 110 110 ALA CA C 13 48.262 0.100 . 1 . . . . . . . . 5510 1 308 . 1 1 111 111 LEU N N 15 124.881 0.027 . 1 . . . . . . . . 5510 1 309 . 1 1 111 111 LEU H H 1 8.804 0.006 . 1 . . . . . . . . 5510 1 310 . 1 1 111 111 LEU CA C 13 53.116 0.100 . 1 . . . . . . . . 5510 1 311 . 1 1 112 112 LEU N N 15 123.865 0.191 . 1 . . . . . . . . 5510 1 312 . 1 1 112 112 LEU H H 1 9.141 0.019 . 1 . . . . . . . . 5510 1 313 . 1 1 112 112 LEU CA C 13 55.250 0.100 . 1 . . . . . . . . 5510 1 314 . 1 1 113 113 SER N N 15 116.861 0.126 . 1 . . . . . . . . 5510 1 315 . 1 1 113 113 SER H H 1 9.011 0.015 . 1 . . . . . . . . 5510 1 316 . 1 1 113 113 SER CA C 13 57.712 0.100 . 1 . . . . . . . . 5510 1 317 . 1 1 114 114 PRO CA C 13 56.585 0.100 . 1 . . . . . . . . 5510 1 318 . 1 1 115 115 TYR N N 15 113.692 0.011 . 1 . . . . . . . . 5510 1 319 . 1 1 115 115 TYR H H 1 8.230 0.015 . 1 . . . . . . . . 5510 1 320 . 1 1 115 115 TYR CA C 13 58.016 0.100 . 1 . . . . . . . . 5510 1 321 . 1 1 116 116 SER N N 15 111.716 0.116 . 1 . . . . . . . . 5510 1 322 . 1 1 116 116 SER H H 1 7.472 0.007 . 1 . . . . . . . . 5510 1 323 . 1 1 116 116 SER CA C 13 57.615 0.100 . 1 . . . . . . . . 5510 1 324 . 1 1 117 117 TYR N N 15 119.556 0.345 . 1 . . . . . . . . 5510 1 325 . 1 1 117 117 TYR H H 1 8.327 0.007 . 1 . . . . . . . . 5510 1 326 . 1 1 117 117 TYR CA C 13 51.836 0.100 . 1 . . . . . . . . 5510 1 327 . 1 1 118 118 SER N N 15 114.152 0.074 . 1 . . . . . . . . 5510 1 328 . 1 1 118 118 SER H H 1 8.400 0.038 . 1 . . . . . . . . 5510 1 329 . 1 1 118 118 SER CA C 13 57.581 0.100 . 1 . . . . . . . . 5510 1 330 . 1 1 119 119 THR N N 15 116.153 0.187 . 1 . . . . . . . . 5510 1 331 . 1 1 119 119 THR H H 1 8.867 0.027 . 1 . . . . . . . . 5510 1 332 . 1 1 119 119 THR CA C 13 57.190 0.100 . 1 . . . . . . . . 5510 1 333 . 1 1 120 120 THR N N 15 122.133 0.147 . 1 . . . . . . . . 5510 1 334 . 1 1 120 120 THR H H 1 8.293 0.009 . 1 . . . . . . . . 5510 1 335 . 1 1 120 120 THR CA C 13 60.913 0.100 . 1 . . . . . . . . 5510 1 336 . 1 1 121 121 ALA N N 15 128.759 0.058 . 1 . . . . . . . . 5510 1 337 . 1 1 121 121 ALA H H 1 8.302 0.003 . 1 . . . . . . . . 5510 1 338 . 1 1 121 121 ALA CA C 13 49.761 0.100 . 1 . . . . . . . . 5510 1 339 . 1 1 122 122 VAL N N 15 120.687 0.159 . 1 . . . . . . . . 5510 1 340 . 1 1 122 122 VAL H H 1 8.126 0.008 . 1 . . . . . . . . 5510 1 341 . 1 1 122 122 VAL CA C 13 60.441 0.100 . 1 . . . . . . . . 5510 1 342 . 1 1 123 123 VAL N N 15 128.236 0.214 . 1 . . . . . . . . 5510 1 343 . 1 1 123 123 VAL H H 1 8.159 0.025 . 1 . . . . . . . . 5510 1 344 . 1 1 123 123 VAL CA C 13 60.870 0.100 . 1 . . . . . . . . 5510 1 345 . 1 1 124 124 THR N N 15 119.757 0.137 . 1 . . . . . . . . 5510 1 346 . 1 1 124 124 THR H H 1 8.626 0.014 . 1 . . . . . . . . 5510 1 347 . 1 1 124 124 THR CA C 13 60.178 0.100 . 1 . . . . . . . . 5510 1 348 . 1 1 125 125 ASN N N 15 121.409 0.128 . 1 . . . . . . . . 5510 1 349 . 1 1 125 125 ASN H H 1 8.629 0.014 . 1 . . . . . . . . 5510 1 350 . 1 1 125 125 ASN CA C 13 50.246 0.100 . 1 . . . . . . . . 5510 1 351 . 1 1 126 126 PRO CA C 13 63.076 0.100 . 1 . . . . . . . . 5510 1 352 . 1 1 127 127 LYS N N 15 120.271 0.036 . 1 . . . . . . . . 5510 1 353 . 1 1 127 127 LYS H H 1 7.973 0.004 . 1 . . . . . . . . 5510 1 354 . 1 1 127 127 LYS CA C 13 55.719 0.100 . 1 . . . . . . . . 5510 1 355 . 1 1 128 128 GLU N N 15 126.538 0.017 . 1 . . . . . . . . 5510 1 356 . 1 1 128 128 GLU H H 1 7.635 0.006 . 1 . . . . . . . . 5510 1 357 . 1 1 128 128 GLU CA C 13 57.626 0.100 . 1 . . . . . . . . 5510 1 stop_ save_