################################### # 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 16069 _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 '3D CBCA(CO)NH' . . . 16069 1 2 '3D HNCACB' . . . 16069 1 3 '3D HNCA' . . . 16069 1 4 '3D HN(CO)CA' . . . 16069 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 $Analysis_CCPN . . 16069 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 5 5 ASN CA C 13 53.295 0.050 . 1 . . . . 5 ASN CA . 16069 1 2 . 1 1 5 5 ASN CB C 13 38.795 0.050 . 1 . . . . 5 ASN CB . 16069 1 3 . 1 1 6 6 ALA H H 1 8.109 0.002 . 1 . . . . 6 ALA H . 16069 1 4 . 1 1 6 6 ALA CA C 13 52.841 0.057 . 1 . . . . 6 ALA CA . 16069 1 5 . 1 1 6 6 ALA CB C 13 19.191 0.050 . 1 . . . . 6 ALA CB . 16069 1 6 . 1 1 6 6 ALA N N 15 124.089 0.024 . 1 . . . . 6 ALA N . 16069 1 7 . 1 1 7 7 ARG H H 1 8.173 0.002 . 1 . . . . 7 ARG H . 16069 1 8 . 1 1 7 7 ARG CA C 13 56.416 0.050 . 1 . . . . 7 ARG CA . 16069 1 9 . 1 1 7 7 ARG CB C 13 30.587 0.050 . 1 . . . . 7 ARG CB . 16069 1 10 . 1 1 7 7 ARG N N 15 119.588 0.012 . 1 . . . . 7 ARG N . 16069 1 11 . 1 1 9 9 GLY CA C 13 45.606 0.050 . 1 . . . . 9 GLY CA . 16069 1 12 . 1 1 10 10 ILE H H 1 7.974 0.010 . 1 . . . . 10 ILE H . 16069 1 13 . 1 1 10 10 ILE CA C 13 61.159 0.005 . 1 . . . . 10 ILE CA . 16069 1 14 . 1 1 10 10 ILE CB C 13 39.871 0.116 . 1 . . . . 10 ILE CB . 16069 1 15 . 1 1 10 10 ILE N N 15 120.994 0.014 . 1 . . . . 10 ILE N . 16069 1 16 . 1 1 11 11 LEU H H 1 8.790 0.002 . 1 . . . . 11 LEU H . 16069 1 17 . 1 1 11 11 LEU CA C 13 54.164 0.007 . 1 . . . . 11 LEU CA . 16069 1 18 . 1 1 11 11 LEU CB C 13 44.270 0.055 . 1 . . . . 11 LEU CB . 16069 1 19 . 1 1 11 11 LEU N N 15 129.257 0.018 . 1 . . . . 11 LEU N . 16069 1 20 . 1 1 12 12 SER H H 1 8.391 0.003 . 1 . . . . 12 SER H . 16069 1 21 . 1 1 12 12 SER CA C 13 57.183 0.024 . 1 . . . . 12 SER CA . 16069 1 22 . 1 1 12 12 SER CB C 13 65.200 0.073 . 1 . . . . 12 SER CB . 16069 1 23 . 1 1 12 12 SER N N 15 117.106 0.011 . 1 . . . . 12 SER N . 16069 1 24 . 1 1 13 13 LEU H H 1 8.243 0.001 . 1 . . . . 13 LEU H . 16069 1 25 . 1 1 13 13 LEU CA C 13 54.720 0.009 . 1 . . . . 13 LEU CA . 16069 1 26 . 1 1 13 13 LEU CB C 13 45.632 0.105 . 1 . . . . 13 LEU CB . 16069 1 27 . 1 1 13 13 LEU N N 15 124.784 0.018 . 1 . . . . 13 LEU N . 16069 1 28 . 1 1 14 14 ALA H H 1 8.734 0.005 . 1 . . . . 14 ALA H . 16069 1 29 . 1 1 14 14 ALA CA C 13 50.405 0.008 . 1 . . . . 14 ALA CA . 16069 1 30 . 1 1 14 14 ALA CB C 13 19.734 0.103 . 1 . . . . 14 ALA CB . 16069 1 31 . 1 1 14 14 ALA N N 15 130.104 0.012 . 1 . . . . 14 ALA N . 16069 1 32 . 1 1 15 15 LEU H H 1 8.299 0.004 . 1 . . . . 15 LEU H . 16069 1 33 . 1 1 15 15 LEU CA C 13 52.734 0.010 . 1 . . . . 15 LEU CA . 16069 1 34 . 1 1 15 15 LEU CB C 13 42.427 0.038 . 1 . . . . 15 LEU CB . 16069 1 35 . 1 1 15 15 LEU N N 15 125.227 0.022 . 1 . . . . 15 LEU N . 16069 1 36 . 1 1 16 16 LYS H H 1 8.733 0.008 . 1 . . . . 16 LYS H . 16069 1 37 . 1 1 16 16 LYS CA C 13 58.086 0.016 . 1 . . . . 16 LYS CA . 16069 1 38 . 1 1 16 16 LYS CB C 13 33.268 0.042 . 1 . . . . 16 LYS CB . 16069 1 39 . 1 1 16 16 LYS N N 15 120.664 0.022 . 1 . . . . 16 LYS N . 16069 1 40 . 1 1 17 17 ASP H H 1 7.348 0.001 . 1 . . . . 17 ASP H . 16069 1 41 . 1 1 17 17 ASP CA C 13 52.079 0.004 . 1 . . . . 17 ASP CA . 16069 1 42 . 1 1 17 17 ASP CB C 13 42.939 0.018 . 1 . . . . 17 ASP CB . 16069 1 43 . 1 1 17 17 ASP N N 15 113.751 0.032 . 1 . . . . 17 ASP N . 16069 1 44 . 1 1 18 18 LYS H H 1 9.077 0.001 . 1 . . . . 18 LYS H . 16069 1 45 . 1 1 18 18 LYS CA C 13 62.378 0.050 . 1 . . . . 18 LYS CA . 16069 1 46 . 1 1 18 18 LYS N N 15 118.799 0.014 . 1 . . . . 18 LYS N . 16069 1 47 . 1 1 19 19 PRO CA C 13 66.723 0.050 . 1 . . . . 19 PRO CA . 16069 1 48 . 1 1 20 20 ALA H H 1 8.219 0.050 . 1 . . . . 20 ALA H . 16069 1 49 . 1 1 20 20 ALA CA C 13 55.217 0.050 . 1 . . . . 20 ALA CA . 16069 1 50 . 1 1 20 20 ALA CB C 13 19.062 0.118 . 1 . . . . 20 ALA CB . 16069 1 51 . 1 1 20 20 ALA N N 15 120.438 0.016 . 1 . . . . 20 ALA N . 16069 1 52 . 1 1 21 21 LEU H H 1 7.878 0.002 . 1 . . . . 21 LEU H . 16069 1 53 . 1 1 21 21 LEU CA C 13 57.846 0.009 . 1 . . . . 21 LEU CA . 16069 1 54 . 1 1 21 21 LEU CB C 13 42.046 0.011 . 1 . . . . 21 LEU CB . 16069 1 55 . 1 1 21 21 LEU N N 15 119.842 0.019 . 1 . . . . 21 LEU N . 16069 1 56 . 1 1 22 22 TYR H H 1 9.083 0.005 . 1 . . . . 22 TYR H . 16069 1 57 . 1 1 22 22 TYR CA C 13 61.487 0.020 . 1 . . . . 22 TYR CA . 16069 1 58 . 1 1 22 22 TYR CB C 13 38.278 0.025 . 1 . . . . 22 TYR CB . 16069 1 59 . 1 1 22 22 TYR N N 15 120.069 0.011 . 1 . . . . 22 TYR N . 16069 1 60 . 1 1 23 23 SER H H 1 8.064 0.007 . 1 . . . . 23 SER H . 16069 1 61 . 1 1 23 23 SER CA C 13 61.056 0.039 . 1 . . . . 23 SER CA . 16069 1 62 . 1 1 23 23 SER CB C 13 63.582 0.056 . 1 . . . . 23 SER CB . 16069 1 63 . 1 1 23 23 SER N N 15 111.212 0.031 . 1 . . . . 23 SER N . 16069 1 64 . 1 1 24 24 ALA H H 1 7.591 0.001 . 1 . . . . 24 ALA H . 16069 1 65 . 1 1 24 24 ALA CA C 13 53.846 0.002 . 1 . . . . 24 ALA CA . 16069 1 66 . 1 1 24 24 ALA CB C 13 20.962 0.052 . 1 . . . . 24 ALA CB . 16069 1 67 . 1 1 24 24 ALA N N 15 121.885 0.020 . 1 . . . . 24 ALA N . 16069 1 68 . 1 1 25 25 TYR H H 1 8.099 0.004 . 1 . . . . 25 TYR H . 16069 1 69 . 1 1 25 25 TYR CA C 13 58.328 0.050 . 1 . . . . 25 TYR CA . 16069 1 70 . 1 1 25 25 TYR CB C 13 38.660 0.050 . 1 . . . . 25 TYR CB . 16069 1 71 . 1 1 25 25 TYR N N 15 118.665 0.020 . 1 . . . . 25 TYR N . 16069 1 72 . 1 1 29 29 VAL H H 1 6.388 0.050 . 1 . . . . 29 VAL H . 16069 1 73 . 1 1 29 29 VAL CA C 13 61.238 0.034 . 1 . . . . 29 VAL CA . 16069 1 74 . 1 1 29 29 VAL N N 15 122.991 0.018 . 1 . . . . 29 VAL N . 16069 1 75 . 1 1 30 30 LYS H H 1 8.824 0.003 . 1 . . . . 30 LYS H . 16069 1 76 . 1 1 30 30 LYS CA C 13 58.684 0.022 . 1 . . . . 30 LYS CA . 16069 1 77 . 1 1 30 30 LYS N N 15 130.438 0.015 . 1 . . . . 30 LYS N . 16069 1 78 . 1 1 31 31 GLY H H 1 8.820 0.007 . 1 . . . . 31 GLY H . 16069 1 79 . 1 1 31 31 GLY CA C 13 45.605 0.050 . 1 . . . . 31 GLY CA . 16069 1 80 . 1 1 31 31 GLY N N 15 116.464 0.018 . 1 . . . . 31 GLY N . 16069 1 81 . 1 1 32 32 GLY H H 1 8.176 0.050 . 1 . . . . 32 GLY H . 16069 1 82 . 1 1 32 32 GLY CA C 13 44.303 0.015 . 1 . . . . 32 GLY CA . 16069 1 83 . 1 1 32 32 GLY N N 15 107.684 0.019 . 1 . . . . 32 GLY N . 16069 1 84 . 1 1 33 33 GLY H H 1 6.151 0.010 . 1 . . . . 33 GLY H . 16069 1 85 . 1 1 33 33 GLY CA C 13 45.116 0.031 . 1 . . . . 33 GLY CA . 16069 1 86 . 1 1 33 33 GLY N N 15 104.687 0.050 . 1 . . . . 33 GLY N . 16069 1 87 . 1 1 34 34 ILE H H 1 8.688 0.001 . 1 . . . . 34 ILE H . 16069 1 88 . 1 1 34 34 ILE CA C 13 59.122 0.006 . 1 . . . . 34 ILE CA . 16069 1 89 . 1 1 34 34 ILE N N 15 118.885 0.013 . 1 . . . . 34 ILE N . 16069 1 90 . 1 1 35 35 PHE H H 1 8.758 0.001 . 1 . . . . 35 PHE H . 16069 1 91 . 1 1 35 35 PHE CA C 13 57.613 0.016 . 1 . . . . 35 PHE CA . 16069 1 92 . 1 1 35 35 PHE CB C 13 40.505 0.050 . 1 . . . . 35 PHE CB . 16069 1 93 . 1 1 35 35 PHE N N 15 128.559 0.019 . 1 . . . . 35 PHE N . 16069 1 94 . 1 1 36 36 VAL H H 1 8.513 0.004 . 1 . . . . 36 VAL H . 16069 1 95 . 1 1 36 36 VAL CA C 13 57.940 0.050 . 1 . . . . 36 VAL CA . 16069 1 96 . 1 1 36 36 VAL N N 15 127.304 0.014 . 1 . . . . 36 VAL N . 16069 1 97 . 1 1 38 38 THR H H 1 8.527 0.006 . 1 . . . . 38 THR H . 16069 1 98 . 1 1 38 38 THR N N 15 121.716 0.014 . 1 . . . . 38 THR N . 16069 1 99 . 1 1 39 39 PRO CA C 13 62.628 0.050 . 1 . . . . 39 PRO CA . 16069 1 100 . 1 1 39 39 PRO CB C 13 31.972 0.050 . 1 . . . . 39 PRO CB . 16069 1 101 . 1 1 40 40 LYS H H 1 8.101 0.003 . 1 . . . . 40 LYS H . 16069 1 102 . 1 1 40 40 LYS CA C 13 56.777 0.002 . 1 . . . . 40 LYS CA . 16069 1 103 . 1 1 40 40 LYS CB C 13 33.208 0.026 . 1 . . . . 40 LYS CB . 16069 1 104 . 1 1 40 40 LYS N N 15 123.599 0.013 . 1 . . . . 40 LYS N . 16069 1 105 . 1 1 41 41 ARG H H 1 8.140 0.001 . 1 . . . . 41 ARG H . 16069 1 106 . 1 1 41 41 ARG CA C 13 55.615 0.050 . 1 . . . . 41 ARG CA . 16069 1 107 . 1 1 41 41 ARG CB C 13 29.969 0.075 . 1 . . . . 41 ARG CB . 16069 1 108 . 1 1 41 41 ARG N N 15 122.613 0.052 . 1 . . . . 41 ARG N . 16069 1 109 . 1 1 42 42 TYR H H 1 8.298 0.001 . 1 . . . . 42 TYR H . 16069 1 110 . 1 1 42 42 TYR CA C 13 57.937 0.003 . 1 . . . . 42 TYR CA . 16069 1 111 . 1 1 42 42 TYR CB C 13 43.090 0.028 . 1 . . . . 42 TYR CB . 16069 1 112 . 1 1 42 42 TYR N N 15 124.519 0.017 . 1 . . . . 42 TYR N . 16069 1 113 . 1 1 43 43 MET H H 1 8.884 0.005 . 1 . . . . 43 MET H . 16069 1 114 . 1 1 43 43 MET CA C 13 53.238 0.014 . 1 . . . . 43 MET CA . 16069 1 115 . 1 1 43 43 MET CB C 13 34.263 0.056 . 1 . . . . 43 MET CB . 16069 1 116 . 1 1 43 43 MET N N 15 119.968 0.028 . 1 . . . . 43 MET N . 16069 1 117 . 1 1 44 44 LEU H H 1 8.280 0.001 . 1 . . . . 44 LEU H . 16069 1 118 . 1 1 44 44 LEU CA C 13 56.928 0.052 . 1 . . . . 44 LEU CA . 16069 1 119 . 1 1 44 44 LEU N N 15 121.032 0.022 . 1 . . . . 44 LEU N . 16069 1 120 . 1 1 45 45 GLY H H 1 9.063 0.005 . 1 . . . . 45 GLY H . 16069 1 121 . 1 1 45 45 GLY CA C 13 44.968 0.039 . 1 . . . . 45 GLY CA . 16069 1 122 . 1 1 45 45 GLY N N 15 112.996 0.033 . 1 . . . . 45 GLY N . 16069 1 123 . 1 1 46 46 ASP H H 1 8.033 0.050 . 1 . . . . 46 ASP H . 16069 1 124 . 1 1 46 46 ASP CA C 13 55.454 0.033 . 1 . . . . 46 ASP CA . 16069 1 125 . 1 1 46 46 ASP CB C 13 41.290 0.050 . 1 . . . . 46 ASP CB . 16069 1 126 . 1 1 46 46 ASP N N 15 121.559 0.020 . 1 . . . . 46 ASP N . 16069 1 127 . 1 1 47 47 GLU H H 1 8.500 0.003 . 1 . . . . 47 GLU H . 16069 1 128 . 1 1 47 47 GLU CA C 13 55.958 0.070 . 1 . . . . 47 GLU CA . 16069 1 129 . 1 1 47 47 GLU CB C 13 30.974 0.065 . 1 . . . . 47 GLU CB . 16069 1 130 . 1 1 47 47 GLU N N 15 121.011 0.023 . 1 . . . . 47 GLU N . 16069 1 131 . 1 1 48 48 VAL H H 1 8.231 0.003 . 1 . . . . 48 VAL H . 16069 1 132 . 1 1 48 48 VAL CA C 13 59.369 0.001 . 1 . . . . 48 VAL CA . 16069 1 133 . 1 1 48 48 VAL CB C 13 35.304 0.078 . 1 . . . . 48 VAL CB . 16069 1 134 . 1 1 48 48 VAL N N 15 118.762 0.020 . 1 . . . . 48 VAL N . 16069 1 135 . 1 1 49 49 PHE H H 1 8.455 0.050 . 1 . . . . 49 PHE H . 16069 1 136 . 1 1 49 49 PHE CA C 13 56.856 0.009 . 1 . . . . 49 PHE CA . 16069 1 137 . 1 1 49 49 PHE CB C 13 40.501 0.041 . 1 . . . . 49 PHE CB . 16069 1 138 . 1 1 49 49 PHE N N 15 125.672 0.019 . 1 . . . . 49 PHE N . 16069 1 139 . 1 1 50 50 LEU H H 1 8.727 0.002 . 1 . . . . 50 LEU H . 16069 1 140 . 1 1 50 50 LEU CA C 13 52.496 0.017 . 1 . . . . 50 LEU CA . 16069 1 141 . 1 1 50 50 LEU CB C 13 45.759 0.027 . 1 . . . . 50 LEU CB . 16069 1 142 . 1 1 50 50 LEU N N 15 126.646 0.032 . 1 . . . . 50 LEU N . 16069 1 143 . 1 1 51 51 LEU H H 1 8.476 0.003 . 1 . . . . 51 LEU H . 16069 1 144 . 1 1 51 51 LEU CA C 13 53.318 0.050 . 1 . . . . 51 LEU CA . 16069 1 145 . 1 1 51 51 LEU CB C 13 43.381 0.076 . 1 . . . . 51 LEU CB . 16069 1 146 . 1 1 51 51 LEU N N 15 123.377 0.025 . 1 . . . . 51 LEU N . 16069 1 147 . 1 1 52 52 LEU H H 1 9.024 0.003 . 1 . . . . 52 LEU H . 16069 1 148 . 1 1 52 52 LEU CA C 13 53.572 0.002 . 1 . . . . 52 LEU CA . 16069 1 149 . 1 1 52 52 LEU CB C 13 45.908 0.049 . 1 . . . . 52 LEU CB . 16069 1 150 . 1 1 52 52 LEU N N 15 128.975 0.016 . 1 . . . . 52 LEU N . 16069 1 151 . 1 1 53 53 THR H H 1 8.926 0.007 . 1 . . . . 53 THR H . 16069 1 152 . 1 1 53 53 THR CA C 13 62.079 0.031 . 1 . . . . 53 THR CA . 16069 1 153 . 1 1 53 53 THR CB C 13 70.046 0.050 . 1 . . . . 53 THR CB . 16069 1 154 . 1 1 53 53 THR N N 15 121.840 0.023 . 1 . . . . 53 THR N . 16069 1 155 . 1 1 54 54 LEU H H 1 9.177 0.007 . 1 . . . . 54 LEU H . 16069 1 156 . 1 1 54 54 LEU CA C 13 52.588 0.050 . 1 . . . . 54 LEU CA . 16069 1 157 . 1 1 54 54 LEU CB C 13 40.684 0.050 . 1 . . . . 54 LEU CB . 16069 1 158 . 1 1 54 54 LEU N N 15 127.048 0.016 . 1 . . . . 54 LEU N . 16069 1 159 . 1 1 55 55 PRO CA C 13 63.888 0.050 . 1 . . . . 55 PRO CA . 16069 1 160 . 1 1 55 55 PRO CB C 13 31.745 0.050 . 1 . . . . 55 PRO CB . 16069 1 161 . 1 1 56 56 ASP H H 1 8.607 0.002 . 1 . . . . 56 ASP H . 16069 1 162 . 1 1 56 56 ASP CA C 13 55.424 0.021 . 1 . . . . 56 ASP CA . 16069 1 163 . 1 1 56 56 ASP CB C 13 39.897 0.057 . 1 . . . . 56 ASP CB . 16069 1 164 . 1 1 56 56 ASP N N 15 115.042 0.033 . 1 . . . . 56 ASP N . 16069 1 165 . 1 1 57 57 SER H H 1 7.545 0.004 . 1 . . . . 57 SER H . 16069 1 166 . 1 1 57 57 SER CA C 13 57.208 0.050 . 1 . . . . 57 SER CA . 16069 1 167 . 1 1 57 57 SER CB C 13 64.796 0.050 . 1 . . . . 57 SER CB . 16069 1 168 . 1 1 57 57 SER N N 15 112.408 0.034 . 1 . . . . 57 SER N . 16069 1 169 . 1 1 58 58 SER CA C 13 58.271 0.038 . 1 . . . . 58 SER CA . 16069 1 170 . 1 1 58 58 SER CB C 13 63.839 0.050 . 1 . . . . 58 SER CB . 16069 1 171 . 1 1 59 59 GLU H H 1 8.119 0.002 . 1 . . . . 59 GLU H . 16069 1 172 . 1 1 59 59 GLU CA C 13 56.630 0.046 . 1 . . . . 59 GLU CA . 16069 1 173 . 1 1 59 59 GLU CB C 13 30.716 0.107 . 1 . . . . 59 GLU CB . 16069 1 174 . 1 1 59 59 GLU N N 15 123.101 0.024 . 1 . . . . 59 GLU N . 16069 1 175 . 1 1 60 60 ARG H H 1 8.514 0.001 . 1 . . . . 60 ARG H . 16069 1 176 . 1 1 60 60 ARG CA C 13 55.154 0.050 . 1 . . . . 60 ARG CA . 16069 1 177 . 1 1 60 60 ARG N N 15 124.314 0.015 . 1 . . . . 60 ARG N . 16069 1 178 . 1 1 61 61 LEU H H 1 9.408 0.006 . 1 . . . . 61 LEU H . 16069 1 179 . 1 1 61 61 LEU CA C 13 52.019 0.050 . 1 . . . . 61 LEU CA . 16069 1 180 . 1 1 61 61 LEU N N 15 127.290 0.015 . 1 . . . . 61 LEU N . 16069 1 181 . 1 1 62 62 PRO CA C 13 61.635 0.050 . 1 . . . . 62 PRO CA . 16069 1 182 . 1 1 62 62 PRO CB C 13 32.370 0.050 . 1 . . . . 62 PRO CB . 16069 1 183 . 1 1 63 63 VAL H H 1 8.848 0.004 . 1 . . . . 63 VAL H . 16069 1 184 . 1 1 63 63 VAL CA C 13 61.441 0.003 . 1 . . . . 63 VAL CA . 16069 1 185 . 1 1 63 63 VAL CB C 13 34.745 0.047 . 1 . . . . 63 VAL CB . 16069 1 186 . 1 1 63 63 VAL N N 15 123.549 0.010 . 1 . . . . 63 VAL N . 16069 1 187 . 1 1 64 64 ALA H H 1 8.456 0.007 . 1 . . . . 64 ALA H . 16069 1 188 . 1 1 64 64 ALA CA C 13 50.902 0.004 . 1 . . . . 64 ALA CA . 16069 1 189 . 1 1 64 64 ALA CB C 13 18.172 0.070 . 1 . . . . 64 ALA CB . 16069 1 190 . 1 1 64 64 ALA N N 15 131.867 0.013 . 1 . . . . 64 ALA N . 16069 1 191 . 1 1 65 65 GLY H H 1 8.111 0.001 . 1 . . . . 65 GLY H . 16069 1 192 . 1 1 65 65 GLY CA C 13 44.287 0.024 . 1 . . . . 65 GLY CA . 16069 1 193 . 1 1 65 65 GLY N N 15 107.785 0.016 . 1 . . . . 65 GLY N . 16069 1 194 . 1 1 66 66 LYS H H 1 7.620 0.001 . 1 . . . . 66 LYS H . 16069 1 195 . 1 1 66 66 LYS CA C 13 54.122 0.019 . 1 . . . . 66 LYS CA . 16069 1 196 . 1 1 66 66 LYS CB C 13 36.658 0.093 . 1 . . . . 66 LYS CB . 16069 1 197 . 1 1 66 66 LYS N N 15 118.296 0.024 . 1 . . . . 66 LYS N . 16069 1 198 . 1 1 67 67 VAL H H 1 9.019 0.003 . 1 . . . . 67 VAL H . 16069 1 199 . 1 1 67 67 VAL CA C 13 64.389 0.050 . 1 . . . . 67 VAL CA . 16069 1 200 . 1 1 67 67 VAL N N 15 124.249 0.010 . 1 . . . . 67 VAL N . 16069 1 201 . 1 1 69 69 TRP CA C 13 58.127 0.050 . 1 . . . . 69 TRP CA . 16069 1 202 . 1 1 70 70 THR H H 1 7.871 0.005 . 1 . . . . 70 THR H . 16069 1 203 . 1 1 70 70 THR CA C 13 59.843 0.050 . 1 . . . . 70 THR CA . 16069 1 204 . 1 1 70 70 THR CB C 13 71.243 0.050 . 1 . . . . 70 THR CB . 16069 1 205 . 1 1 70 70 THR N N 15 116.423 0.033 . 1 . . . . 70 THR N . 16069 1 206 . 1 1 71 71 THR H H 1 8.198 0.009 . 1 . . . . 71 THR H . 16069 1 207 . 1 1 71 71 THR N N 15 116.304 0.034 . 1 . . . . 71 THR N . 16069 1 208 . 1 1 72 72 PRO CB C 13 32.472 0.077 . 1 . . . . 72 PRO CB . 16069 1 209 . 1 1 73 73 ALA H H 1 8.542 0.002 . 1 . . . . 73 ALA H . 16069 1 210 . 1 1 73 73 ALA CA C 13 53.051 0.023 . 1 . . . . 73 ALA CA . 16069 1 211 . 1 1 73 73 ALA CB C 13 18.971 0.040 . 1 . . . . 73 ALA CB . 16069 1 212 . 1 1 73 73 ALA N N 15 123.842 0.033 . 1 . . . . 73 ALA N . 16069 1 213 . 1 1 74 74 GLY H H 1 8.469 0.001 . 1 . . . . 74 GLY H . 16069 1 214 . 1 1 74 74 GLY CA C 13 45.438 0.003 . 1 . . . . 74 GLY CA . 16069 1 215 . 1 1 74 74 GLY N N 15 108.625 0.014 . 1 . . . . 74 GLY N . 16069 1 216 . 1 1 75 75 ALA H H 1 8.007 0.004 . 1 . . . . 75 ALA H . 16069 1 217 . 1 1 75 75 ALA CA C 13 52.881 0.002 . 1 . . . . 75 ALA CA . 16069 1 218 . 1 1 75 75 ALA CB C 13 19.428 0.142 . 1 . . . . 75 ALA CB . 16069 1 219 . 1 1 75 75 ALA N N 15 123.558 0.030 . 1 . . . . 75 ALA N . 16069 1 220 . 1 1 76 76 GLN H H 1 8.404 0.002 . 1 . . . . 76 GLN H . 16069 1 221 . 1 1 76 76 GLN CA C 13 56.170 0.050 . 1 . . . . 76 GLN CA . 16069 1 222 . 1 1 76 76 GLN CB C 13 29.316 0.043 . 1 . . . . 76 GLN CB . 16069 1 223 . 1 1 76 76 GLN N N 15 118.691 0.052 . 1 . . . . 76 GLN N . 16069 1 224 . 1 1 77 77 GLY H H 1 8.393 0.003 . 1 . . . . 77 GLY H . 16069 1 225 . 1 1 77 77 GLY CA C 13 45.785 0.050 . 1 . . . . 77 GLY CA . 16069 1 226 . 1 1 77 77 GLY N N 15 109.751 0.029 . 1 . . . . 77 GLY N . 16069 1 227 . 1 1 78 78 ASN CA C 13 53.494 0.009 . 1 . . . . 78 ASN CA . 16069 1 228 . 1 1 78 78 ASN CB C 13 38.605 0.050 . 1 . . . . 78 ASN CB . 16069 1 229 . 1 1 79 79 ARG H H 1 7.968 0.002 . 1 . . . . 79 ARG H . 16069 1 230 . 1 1 79 79 ARG CA C 13 56.101 0.004 . 1 . . . . 79 ARG CA . 16069 1 231 . 1 1 79 79 ARG CB C 13 31.232 0.062 . 1 . . . . 79 ARG CB . 16069 1 232 . 1 1 79 79 ARG N N 15 120.167 0.019 . 1 . . . . 79 ARG N . 16069 1 233 . 1 1 80 80 ALA H H 1 8.242 0.006 . 1 . . . . 80 ALA H . 16069 1 234 . 1 1 80 80 ALA CA C 13 51.991 0.028 . 1 . . . . 80 ALA CA . 16069 1 235 . 1 1 80 80 ALA CB C 13 19.750 0.073 . 1 . . . . 80 ALA CB . 16069 1 236 . 1 1 80 80 ALA N N 15 125.609 0.021 . 1 . . . . 80 ALA N . 16069 1 237 . 1 1 81 81 ALA H H 1 7.993 0.006 . 1 . . . . 81 ALA H . 16069 1 238 . 1 1 81 81 ALA CA C 13 51.966 0.003 . 1 . . . . 81 ALA CA . 16069 1 239 . 1 1 81 81 ALA CB C 13 19.598 0.050 . 1 . . . . 81 ALA CB . 16069 1 240 . 1 1 81 81 ALA N N 15 121.866 0.020 . 1 . . . . 81 ALA N . 16069 1 241 . 1 1 82 82 GLY H H 1 8.470 0.004 . 1 . . . . 82 GLY H . 16069 1 242 . 1 1 82 82 GLY CA C 13 47.178 0.006 . 1 . . . . 82 GLY CA . 16069 1 243 . 1 1 82 82 GLY N N 15 107.212 0.039 . 1 . . . . 82 GLY N . 16069 1 244 . 1 1 83 83 ILE H H 1 7.866 0.003 . 1 . . . . 83 ILE H . 16069 1 245 . 1 1 83 83 ILE CA C 13 58.205 0.005 . 1 . . . . 83 ILE CA . 16069 1 246 . 1 1 83 83 ILE CB C 13 41.821 0.050 . 1 . . . . 83 ILE CB . 16069 1 247 . 1 1 83 83 ILE N N 15 111.602 0.033 . 1 . . . . 83 ILE N . 16069 1 248 . 1 1 84 84 GLY H H 1 8.876 0.005 . 1 . . . . 84 GLY H . 16069 1 249 . 1 1 84 84 GLY CA C 13 44.787 0.024 . 1 . . . . 84 GLY CA . 16069 1 250 . 1 1 84 84 GLY N N 15 108.368 0.046 . 1 . . . . 84 GLY N . 16069 1 251 . 1 1 85 85 VAL H H 1 8.885 0.003 . 1 . . . . 85 VAL H . 16069 1 252 . 1 1 85 85 VAL CA C 13 60.963 0.015 . 1 . . . . 85 VAL CA . 16069 1 253 . 1 1 85 85 VAL N N 15 127.070 0.021 . 1 . . . . 85 VAL N . 16069 1 254 . 1 1 86 86 GLN H H 1 9.115 0.004 . 1 . . . . 86 GLN H . 16069 1 255 . 1 1 86 86 GLN CA C 13 54.576 0.038 . 1 . . . . 86 GLN CA . 16069 1 256 . 1 1 86 86 GLN CB C 13 31.744 0.105 . 1 . . . . 86 GLN CB . 16069 1 257 . 1 1 86 86 GLN N N 15 126.822 0.033 . 1 . . . . 86 GLN N . 16069 1 258 . 1 1 87 87 PHE H H 1 8.333 0.002 . 1 . . . . 87 PHE H . 16069 1 259 . 1 1 87 87 PHE CA C 13 53.455 0.050 . 1 . . . . 87 PHE CA . 16069 1 260 . 1 1 87 87 PHE CB C 13 35.205 0.050 . 1 . . . . 87 PHE CB . 16069 1 261 . 1 1 87 87 PHE N N 15 127.441 0.015 . 1 . . . . 87 PHE N . 16069 1 262 . 1 1 88 88 PRO CA C 13 62.574 0.050 . 1 . . . . 88 PRO CA . 16069 1 263 . 1 1 88 88 PRO CB C 13 32.178 0.001 . 1 . . . . 88 PRO CB . 16069 1 264 . 1 1 89 89 ASP H H 1 8.368 0.004 . 1 . . . . 89 ASP H . 16069 1 265 . 1 1 89 89 ASP CA C 13 54.123 0.006 . 1 . . . . 89 ASP CA . 16069 1 266 . 1 1 89 89 ASP CB C 13 41.455 0.055 . 1 . . . . 89 ASP CB . 16069 1 267 . 1 1 89 89 ASP N N 15 119.464 0.025 . 1 . . . . 89 ASP N . 16069 1 268 . 1 1 90 90 GLY H H 1 8.247 0.004 . 1 . . . . 90 GLY H . 16069 1 269 . 1 1 90 90 GLY CA C 13 45.074 0.050 . 1 . . . . 90 GLY CA . 16069 1 270 . 1 1 90 90 GLY N N 15 109.970 0.014 . 1 . . . . 90 GLY N . 16069 1 271 . 1 1 91 91 PRO CA C 13 65.445 0.050 . 1 . . . . 91 PRO CA . 16069 1 272 . 1 1 91 91 PRO CB C 13 32.287 0.050 . 1 . . . . 91 PRO CB . 16069 1 273 . 1 1 92 92 GLU H H 1 8.982 0.002 . 1 . . . . 92 GLU H . 16069 1 274 . 1 1 92 92 GLU CA C 13 59.809 0.010 . 1 . . . . 92 GLU CA . 16069 1 275 . 1 1 92 92 GLU CB C 13 28.989 0.118 . 1 . . . . 92 GLU CB . 16069 1 276 . 1 1 92 92 GLU N N 15 118.314 0.022 . 1 . . . . 92 GLU N . 16069 1 277 . 1 1 93 93 GLY H H 1 7.806 0.006 . 1 . . . . 93 GLY H . 16069 1 278 . 1 1 93 93 GLY CA C 13 46.808 0.015 . 1 . . . . 93 GLY CA . 16069 1 279 . 1 1 93 93 GLY N N 15 108.016 0.019 . 1 . . . . 93 GLY N . 16069 1 280 . 1 1 94 94 GLU H H 1 8.106 0.004 . 1 . . . . 94 GLU H . 16069 1 281 . 1 1 94 94 GLU CA C 13 59.182 0.050 . 1 . . . . 94 GLU CA . 16069 1 282 . 1 1 94 94 GLU CB C 13 29.794 0.060 . 1 . . . . 94 GLU CB . 16069 1 283 . 1 1 94 94 GLU N N 15 121.497 0.025 . 1 . . . . 94 GLU N . 16069 1 284 . 1 1 95 95 ALA H H 1 7.919 0.002 . 1 . . . . 95 ALA H . 16069 1 285 . 1 1 95 95 ALA CA C 13 55.108 0.014 . 1 . . . . 95 ALA CA . 16069 1 286 . 1 1 95 95 ALA CB C 13 18.231 0.074 . 1 . . . . 95 ALA CB . 16069 1 287 . 1 1 95 95 ALA N N 15 119.337 0.006 . 1 . . . . 95 ALA N . 16069 1 288 . 1 1 96 96 VAL H H 1 7.110 0.003 . 1 . . . . 96 VAL H . 16069 1 289 . 1 1 96 96 VAL CA C 13 66.232 0.004 . 1 . . . . 96 VAL CA . 16069 1 290 . 1 1 96 96 VAL CB C 13 31.345 0.095 . 1 . . . . 96 VAL CB . 16069 1 291 . 1 1 96 96 VAL N N 15 117.648 0.020 . 1 . . . . 96 VAL N . 16069 1 292 . 1 1 97 97 ARG H H 1 8.152 0.002 . 1 . . . . 97 ARG H . 16069 1 293 . 1 1 97 97 ARG CA C 13 60.963 0.015 . 1 . . . . 97 ARG CA . 16069 1 294 . 1 1 97 97 ARG CB C 13 30.501 0.134 . 1 . . . . 97 ARG CB . 16069 1 295 . 1 1 97 97 ARG N N 15 120.821 0.028 . 1 . . . . 97 ARG N . 16069 1 296 . 1 1 98 98 ASN H H 1 8.792 0.005 . 1 . . . . 98 ASN H . 16069 1 297 . 1 1 98 98 ASN CA C 13 56.374 0.025 . 1 . . . . 98 ASN CA . 16069 1 298 . 1 1 98 98 ASN CB C 13 38.484 0.024 . 1 . . . . 98 ASN CB . 16069 1 299 . 1 1 98 98 ASN N N 15 115.797 0.028 . 1 . . . . 98 ASN N . 16069 1 300 . 1 1 99 99 LYS H H 1 7.685 0.002 . 1 . . . . 99 LYS H . 16069 1 301 . 1 1 99 99 LYS CA C 13 59.683 0.050 . 1 . . . . 99 LYS CA . 16069 1 302 . 1 1 99 99 LYS CB C 13 32.394 0.074 . 1 . . . . 99 LYS CB . 16069 1 303 . 1 1 99 99 LYS N N 15 121.438 0.012 . 1 . . . . 99 LYS N . 16069 1 304 . 1 1 100 100 ILE H H 1 7.939 0.003 . 1 . . . . 100 ILE H . 16069 1 305 . 1 1 100 100 ILE CA C 13 66.543 0.009 . 1 . . . . 100 ILE CA . 16069 1 306 . 1 1 100 100 ILE CB C 13 38.269 0.050 . 1 . . . . 100 ILE CB . 16069 1 307 . 1 1 100 100 ILE N N 15 119.318 0.015 . 1 . . . . 100 ILE N . 16069 1 308 . 1 1 101 101 GLU H H 1 8.655 0.001 . 1 . . . . 101 GLU H . 16069 1 309 . 1 1 101 101 GLU CA C 13 60.305 0.007 . 1 . . . . 101 GLU CA . 16069 1 310 . 1 1 101 101 GLU CB C 13 28.886 0.150 . 1 . . . . 101 GLU CB . 16069 1 311 . 1 1 101 101 GLU N N 15 117.644 0.026 . 1 . . . . 101 GLU N . 16069 1 312 . 1 1 102 102 THR H H 1 8.077 0.001 . 1 . . . . 102 THR H . 16069 1 313 . 1 1 102 102 THR CA C 13 66.805 0.014 . 1 . . . . 102 THR CA . 16069 1 314 . 1 1 102 102 THR CB C 13 69.032 0.050 . 1 . . . . 102 THR CB . 16069 1 315 . 1 1 102 102 THR N N 15 115.593 0.046 . 1 . . . . 102 THR N . 16069 1 316 . 1 1 103 103 LEU H H 1 7.645 0.002 . 1 . . . . 103 LEU H . 16069 1 317 . 1 1 103 103 LEU CA C 13 57.826 0.017 . 1 . . . . 103 LEU CA . 16069 1 318 . 1 1 103 103 LEU CB C 13 43.174 0.015 . 1 . . . . 103 LEU CB . 16069 1 319 . 1 1 103 103 LEU N N 15 122.670 0.017 . 1 . . . . 103 LEU N . 16069 1 320 . 1 1 104 104 LEU H H 1 7.970 0.003 . 1 . . . . 104 LEU H . 16069 1 321 . 1 1 104 104 LEU CA C 13 55.471 0.040 . 1 . . . . 104 LEU CA . 16069 1 322 . 1 1 104 104 LEU CB C 13 41.776 0.075 . 1 . . . . 104 LEU CB . 16069 1 323 . 1 1 104 104 LEU N N 15 115.636 0.025 . 1 . . . . 104 LEU N . 16069 1 324 . 1 1 105 105 ALA H H 1 7.445 0.001 . 1 . . . . 105 ALA H . 16069 1 325 . 1 1 105 105 ALA CA C 13 54.227 0.016 . 1 . . . . 105 ALA CA . 16069 1 326 . 1 1 105 105 ALA CB C 13 18.531 0.064 . 1 . . . . 105 ALA CB . 16069 1 327 . 1 1 105 105 ALA N N 15 123.033 0.017 . 1 . . . . 105 ALA N . 16069 1 328 . 1 1 106 106 GLY H H 1 8.272 0.001 . 1 . . . . 106 GLY H . 16069 1 329 . 1 1 106 106 GLY CA C 13 45.597 0.002 . 1 . . . . 106 GLY CA . 16069 1 330 . 1 1 106 106 GLY N N 15 107.405 0.014 . 1 . . . . 106 GLY N . 16069 1 331 . 1 1 107 107 LEU H H 1 7.785 0.001 . 1 . . . . 107 LEU H . 16069 1 332 . 1 1 107 107 LEU CA C 13 55.664 0.021 . 1 . . . . 107 LEU CA . 16069 1 333 . 1 1 107 107 LEU CB C 13 42.622 0.081 . 1 . . . . 107 LEU CB . 16069 1 334 . 1 1 107 107 LEU N N 15 121.460 0.015 . 1 . . . . 107 LEU N . 16069 1 335 . 1 1 108 108 THR H H 1 8.160 0.001 . 1 . . . . 108 THR H . 16069 1 336 . 1 1 108 108 THR CA C 13 61.627 0.006 . 1 . . . . 108 THR CA . 16069 1 337 . 1 1 108 108 THR CB C 13 69.985 0.050 . 1 . . . . 108 THR CB . 16069 1 338 . 1 1 108 108 THR N N 15 114.486 0.022 . 1 . . . . 108 THR N . 16069 1 339 . 1 1 109 109 THR H H 1 8.093 0.002 . 1 . . . . 109 THR H . 16069 1 340 . 1 1 109 109 THR CA C 13 61.832 0.030 . 1 . . . . 109 THR CA . 16069 1 341 . 1 1 109 109 THR CB C 13 69.810 0.050 . 1 . . . . 109 THR CB . 16069 1 342 . 1 1 109 109 THR N N 15 115.702 0.010 . 1 . . . . 109 THR N . 16069 1 343 . 1 1 110 110 SER H H 1 8.256 0.002 . 1 . . . . 110 SER H . 16069 1 344 . 1 1 110 110 SER CA C 13 58.486 0.010 . 1 . . . . 110 SER CA . 16069 1 345 . 1 1 110 110 SER CB C 13 63.952 0.025 . 1 . . . . 110 SER CB . 16069 1 346 . 1 1 110 110 SER N N 15 117.451 0.011 . 1 . . . . 110 SER N . 16069 1 347 . 1 1 111 111 ASP H H 1 8.279 0.002 . 1 . . . . 111 ASP H . 16069 1 348 . 1 1 111 111 ASP CA C 13 54.353 0.012 . 1 . . . . 111 ASP CA . 16069 1 349 . 1 1 111 111 ASP CB C 13 41.276 0.062 . 1 . . . . 111 ASP CB . 16069 1 350 . 1 1 111 111 ASP N N 15 122.211 0.012 . 1 . . . . 111 ASP N . 16069 1 351 . 1 1 112 112 LYS H H 1 8.037 0.001 . 1 . . . . 112 LYS H . 16069 1 352 . 1 1 112 112 LYS CA C 13 54.190 0.050 . 1 . . . . 112 LYS CA . 16069 1 353 . 1 1 112 112 LYS CB C 13 32.794 0.050 . 1 . . . . 112 LYS CB . 16069 1 354 . 1 1 112 112 LYS N N 15 121.859 0.006 . 1 . . . . 112 LYS N . 16069 1 355 . 1 1 113 113 PRO CA C 13 63.155 0.050 . 1 . . . . 113 PRO CA . 16069 1 356 . 1 1 113 113 PRO CB C 13 32.164 0.050 . 1 . . . . 113 PRO CB . 16069 1 357 . 1 1 114 114 THR H H 1 8.238 0.001 . 1 . . . . 114 THR H . 16069 1 358 . 1 1 114 114 THR CA C 13 62.000 0.050 . 1 . . . . 114 THR CA . 16069 1 359 . 1 1 114 114 THR CB C 13 69.796 0.050 . 1 . . . . 114 THR CB . 16069 1 360 . 1 1 114 114 THR N N 15 114.220 0.012 . 1 . . . . 114 THR N . 16069 1 361 . 1 1 115 115 HIS CA C 13 56.132 0.050 . 1 . . . . 115 HIS CA . 16069 1 362 . 1 1 115 115 HIS CB C 13 30.993 0.050 . 1 . . . . 115 HIS CB . 16069 1 363 . 1 1 116 116 THR H H 1 8.037 0.003 . 1 . . . . 116 THR H . 16069 1 364 . 1 1 116 116 THR CA C 13 61.740 0.016 . 1 . . . . 116 THR CA . 16069 1 365 . 1 1 116 116 THR CB C 13 69.875 0.050 . 1 . . . . 116 THR CB . 16069 1 366 . 1 1 116 116 THR N N 15 115.691 0.012 . 1 . . . . 116 THR N . 16069 1 367 . 1 1 117 117 MET H H 1 7.957 0.002 . 1 . . . . 117 MET H . 16069 1 368 . 1 1 117 117 MET CA C 13 57.239 0.050 . 1 . . . . 117 MET CA . 16069 1 369 . 1 1 117 117 MET CB C 13 33.982 0.050 . 1 . . . . 117 MET CB . 16069 1 370 . 1 1 117 117 MET N N 15 127.775 0.012 . 1 . . . . 117 MET N . 16069 1 stop_ save_