################################### # 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_SH3AD20_L_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3AD20_L_shift_list _Assigned_chem_shift_list.Entry_ID 27821 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions _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' . . . 27821 1 2 '3D HNCA' . . . 27821 1 3 '3D HN(CO)CA' . . . 27821 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 LYS CA C 13 55.990 0.004 . 1 . . . . . 1 LYS CA . 27821 1 2 . 1 1 6 6 VAL H H 1 7.991 0.001 . 1 . . . . . 2 VAL H . 27821 1 3 . 1 1 6 6 VAL CA C 13 61.792 0.017 . 1 . . . . . 2 VAL CA . 27821 1 4 . 1 1 6 6 VAL N N 15 121.275 0.025 . 1 . . . . . 2 VAL N . 27821 1 5 . 1 1 7 7 VAL H H 1 8.856 0.000 . 1 . . . . . 3 VAL H . 27821 1 6 . 1 1 7 7 VAL CA C 13 60.253 0.015 . 1 . . . . . 3 VAL CA . 27821 1 7 . 1 1 7 7 VAL N N 15 123.160 0.012 . 1 . . . . . 3 VAL N . 27821 1 8 . 1 1 8 8 TYR H H 1 8.910 0.002 . 1 . . . . . 4 TYR H . 27821 1 9 . 1 1 8 8 TYR CA C 13 57.854 0.036 . 1 . . . . . 4 TYR CA . 27821 1 10 . 1 1 8 8 TYR N N 15 121.729 0.012 . 1 . . . . . 4 TYR N . 27821 1 11 . 1 1 9 9 TYR H H 1 9.306 0.001 . 1 . . . . . 5 TYR H . 27821 1 12 . 1 1 9 9 TYR CA C 13 56.199 0.003 . 1 . . . . . 5 TYR CA . 27821 1 13 . 1 1 9 9 TYR N N 15 121.926 0.007 . 1 . . . . . 5 TYR N . 27821 1 14 . 1 1 10 10 ARG H H 1 9.489 0.000 . 1 . . . . . 6 ARG H . 27821 1 15 . 1 1 10 10 ARG CA C 13 53.385 0.013 . 1 . . . . . 6 ARG CA . 27821 1 16 . 1 1 10 10 ARG N N 15 120.995 0.007 . 1 . . . . . 6 ARG N . 27821 1 17 . 1 1 11 11 ALA H H 1 9.342 0.001 . 1 . . . . . 7 ALA H . 27821 1 18 . 1 1 11 11 ALA CA C 13 52.857 0.043 . 1 . . . . . 7 ALA CA . 27821 1 19 . 1 1 11 11 ALA N N 15 128.886 0.008 . 1 . . . . . 7 ALA N . 27821 1 20 . 1 1 12 12 LEU H H 1 9.626 0.001 . 1 . . . . . 8 LEU H . 27821 1 21 . 1 1 12 12 LEU CA C 13 55.140 0.014 . 1 . . . . . 8 LEU CA . 27821 1 22 . 1 1 12 12 LEU N N 15 123.696 0.011 . 1 . . . . . 8 LEU N . 27821 1 23 . 1 1 13 13 TYR H H 1 7.312 0.001 . 1 . . . . . 9 TYR H . 27821 1 24 . 1 1 13 13 TYR CA C 13 53.990 0.000 . 1 . . . . . 9 TYR CA . 27821 1 25 . 1 1 13 13 TYR N N 15 116.270 0.005 . 1 . . . . . 9 TYR N . 27821 1 26 . 1 1 14 14 PRO CA C 13 62.147 0.011 . 1 . . . . . 10 PRO CA . 27821 1 27 . 1 1 15 15 PHE H H 1 8.713 0.003 . 1 . . . . . 11 PHE H . 27821 1 28 . 1 1 15 15 PHE CA C 13 57.791 0.003 . 1 . . . . . 11 PHE CA . 27821 1 29 . 1 1 15 15 PHE N N 15 122.051 0.017 . 1 . . . . . 11 PHE N . 27821 1 30 . 1 1 16 16 GLU H H 1 7.598 0.002 . 1 . . . . . 12 GLU H . 27821 1 31 . 1 1 16 16 GLU CA C 13 54.261 0.026 . 1 . . . . . 12 GLU CA . 27821 1 32 . 1 1 16 16 GLU N N 15 127.042 0.024 . 1 . . . . . 12 GLU N . 27821 1 33 . 1 1 17 17 SER H H 1 8.189 0.002 . 1 . . . . . 13 SER H . 27821 1 34 . 1 1 17 17 SER CA C 13 58.829 0.039 . 1 . . . . . 13 SER CA . 27821 1 35 . 1 1 17 17 SER N N 15 117.688 0.046 . 1 . . . . . 13 SER N . 27821 1 36 . 1 1 18 18 ARG H H 1 8.941 0.000 . 1 . . . . . 14 ARG H . 27821 1 37 . 1 1 18 18 ARG CA C 13 55.691 0.038 . 1 . . . . . 14 ARG CA . 27821 1 38 . 1 1 18 18 ARG N N 15 124.414 0.025 . 1 . . . . . 14 ARG N . 27821 1 39 . 1 1 19 19 SER H H 1 7.796 0.001 . 1 . . . . . 15 SER H . 27821 1 40 . 1 1 19 19 SER CA C 13 56.739 0.000 . 1 . . . . . 15 SER CA . 27821 1 41 . 1 1 19 19 SER N N 15 112.036 0.007 . 1 . . . . . 15 SER N . 27821 1 42 . 1 1 20 20 HIS CA C 13 58.812 0.013 . 1 . . . . . 16 HIS CA . 27821 1 43 . 1 1 21 21 ASP H H 1 7.802 0.002 . 1 . . . . . 17 ASP H . 27821 1 44 . 1 1 21 21 ASP CA C 13 52.914 0.032 . 1 . . . . . 17 ASP CA . 27821 1 45 . 1 1 21 21 ASP N N 15 116.508 0.008 . 1 . . . . . 17 ASP N . 27821 1 46 . 1 1 22 22 GLU H H 1 7.629 0.002 . 1 . . . . . 18 GLU H . 27821 1 47 . 1 1 22 22 GLU CA C 13 54.754 0.043 . 1 . . . . . 18 GLU CA . 27821 1 48 . 1 1 22 22 GLU N N 15 118.718 0.010 . 1 . . . . . 18 GLU N . 27821 1 49 . 1 1 23 23 ILE H H 1 8.426 0.001 . 1 . . . . . 19 ILE H . 27821 1 50 . 1 1 23 23 ILE CA C 13 59.654 0.002 . 1 . . . . . 19 ILE CA . 27821 1 51 . 1 1 23 23 ILE N N 15 116.404 0.026 . 1 . . . . . 19 ILE N . 27821 1 52 . 1 1 24 24 THR H H 1 7.930 0.001 . 1 . . . . . 20 THR H . 27821 1 53 . 1 1 24 24 THR CA C 13 61.786 0.017 . 1 . . . . . 20 THR CA . 27821 1 54 . 1 1 24 24 THR N N 15 118.360 0.006 . 1 . . . . . 20 THR N . 27821 1 55 . 1 1 25 25 ILE H H 1 9.149 0.001 . 1 . . . . . 21 ILE H . 27821 1 56 . 1 1 25 25 ILE CA C 13 59.300 0.014 . 1 . . . . . 21 ILE CA . 27821 1 57 . 1 1 25 25 ILE N N 15 119.726 0.064 . 1 . . . . . 21 ILE N . 27821 1 58 . 1 1 26 26 GLN H H 1 9.233 0.001 . 1 . . . . . 22 GLN H . 27821 1 59 . 1 1 26 26 GLN CA C 13 52.072 0.000 . 1 . . . . . 22 GLN CA . 27821 1 60 . 1 1 26 26 GLN N N 15 122.422 0.006 . 1 . . . . . 22 GLN N . 27821 1 61 . 1 1 27 27 PRO CA C 13 63.990 0.006 . 1 . . . . . 23 PRO CA . 27821 1 62 . 1 1 28 28 GLY H H 1 8.810 0.001 . 1 . . . . . 24 GLY H . 27821 1 63 . 1 1 28 28 GLY CA C 13 44.867 0.027 . 1 . . . . . 24 GLY CA . 27821 1 64 . 1 1 28 28 GLY N N 15 113.484 0.014 . 1 . . . . . 24 GLY N . 27821 1 65 . 1 1 29 29 ASP H H 1 8.348 0.003 . 1 . . . . . 25 ASP H . 27821 1 66 . 1 1 29 29 ASP CA C 13 56.102 0.031 . 1 . . . . . 25 ASP CA . 27821 1 67 . 1 1 29 29 ASP N N 15 122.120 0.056 . 1 . . . . . 25 ASP N . 27821 1 68 . 1 1 30 30 ILE H H 1 8.272 0.001 . 1 . . . . . 26 ILE H . 27821 1 69 . 1 1 30 30 ILE CA C 13 59.336 0.010 . 1 . . . . . 26 ILE CA . 27821 1 70 . 1 1 30 30 ILE N N 15 121.425 0.022 . 1 . . . . . 26 ILE N . 27821 1 71 . 1 1 31 31 VAL H H 1 9.512 0.001 . 1 . . . . . 27 VAL H . 27821 1 72 . 1 1 31 31 VAL CA C 13 61.289 0.004 . 1 . . . . . 27 VAL CA . 27821 1 73 . 1 1 31 31 VAL N N 15 128.521 0.008 . 1 . . . . . 27 VAL N . 27821 1 74 . 1 1 32 32 MET H H 1 8.153 0.002 . 1 . . . . . 28 MET H . 27821 1 75 . 1 1 32 32 MET CA C 13 55.771 0.003 . 1 . . . . . 28 MET CA . 27821 1 76 . 1 1 32 32 MET N N 15 126.959 0.008 . 1 . . . . . 28 MET N . 27821 1 77 . 1 1 33 33 VAL H H 1 9.298 0.001 . 1 . . . . . 34 VAL H . 27821 1 78 . 1 1 33 33 VAL CA C 13 62.058 0.009 . 1 . . . . . 34 VAL CA . 27821 1 79 . 1 1 33 33 VAL N N 15 129.599 0.023 . 1 . . . . . 34 VAL N . 27821 1 80 . 1 1 34 34 ASP H H 1 8.113 0.002 . 1 . . . . . 35 ASP H . 27821 1 81 . 1 1 34 34 ASP CA C 13 51.912 0.022 . 1 . . . . . 35 ASP CA . 27821 1 82 . 1 1 34 34 ASP N N 15 124.900 0.035 . 1 . . . . . 35 ASP N . 27821 1 83 . 1 1 35 35 GLU H H 1 9.231 0.000 . 1 . . . . . 36 GLU H . 27821 1 84 . 1 1 35 35 GLU CA C 13 58.391 0.011 . 1 . . . . . 36 GLU CA . 27821 1 85 . 1 1 35 35 GLU N N 15 125.857 0.021 . 1 . . . . . 36 GLU N . 27821 1 86 . 1 1 36 36 SER H H 1 8.741 0.001 . 1 . . . . . 37 SER H . 27821 1 87 . 1 1 36 36 SER CA C 13 59.893 0.001 . 1 . . . . . 37 SER CA . 27821 1 88 . 1 1 36 36 SER N N 15 114.695 0.004 . 1 . . . . . 37 SER N . 27821 1 89 . 1 1 37 37 GLN H H 1 7.295 0.001 . 1 . . . . . 38 GLN H . 27821 1 90 . 1 1 37 37 GLN CA C 13 55.192 0.040 . 1 . . . . . 38 GLN CA . 27821 1 91 . 1 1 37 37 GLN N N 15 122.028 0.017 . 1 . . . . . 38 GLN N . 27821 1 92 . 1 1 38 38 THR H H 1 8.395 0.001 . 1 . . . . . 39 THR H . 27821 1 93 . 1 1 38 38 THR CA C 13 61.887 0.017 . 1 . . . . . 39 THR CA . 27821 1 94 . 1 1 38 38 THR N N 15 117.605 0.011 . 1 . . . . . 39 THR N . 27821 1 95 . 1 1 39 39 GLY H H 1 8.613 0.000 . 1 . . . . . 40 GLY H . 27821 1 96 . 1 1 39 39 GLY CA C 13 45.049 0.014 . 1 . . . . . 40 GLY CA . 27821 1 97 . 1 1 39 39 GLY N N 15 112.918 0.005 . 1 . . . . . 40 GLY N . 27821 1 98 . 1 1 40 40 GLU H H 1 7.862 0.001 . 1 . . . . . 41 GLU H . 27821 1 99 . 1 1 40 40 GLU CA C 13 53.997 0.000 . 1 . . . . . 41 GLU CA . 27821 1 100 . 1 1 40 40 GLU N N 15 123.496 0.040 . 1 . . . . . 41 GLU N . 27821 1 101 . 1 1 41 41 PRO CA C 13 64.451 0.027 . 1 . . . . . 42 PRO CA . 27821 1 102 . 1 1 42 42 GLY H H 1 8.730 0.003 . 1 . . . . . 43 GLY H . 27821 1 103 . 1 1 42 42 GLY CA C 13 45.118 0.069 . 1 . . . . . 43 GLY CA . 27821 1 104 . 1 1 42 42 GLY N N 15 110.890 0.012 . 1 . . . . . 43 GLY N . 27821 1 105 . 1 1 43 43 TRP H H 1 8.158 0.002 . 1 . . . . . 44 TRP H . 27821 1 106 . 1 1 43 43 TRP CA C 13 56.886 0.032 . 1 . . . . . 44 TRP CA . 27821 1 107 . 1 1 43 43 TRP N N 15 122.209 0.009 . 1 . . . . . 44 TRP N . 27821 1 108 . 1 1 44 44 LEU H H 1 8.765 0.000 . 1 . . . . . 45 LEU H . 27821 1 109 . 1 1 44 44 LEU CA C 13 52.820 0.006 . 1 . . . . . 45 LEU CA . 27821 1 110 . 1 1 44 44 LEU N N 15 122.734 0.031 . 1 . . . . . 45 LEU N . 27821 1 111 . 1 1 45 45 GLY H H 1 8.955 0.000 . 1 . . . . . 46 GLY H . 27821 1 112 . 1 1 45 45 GLY CA C 13 44.510 0.015 . 1 . . . . . 46 GLY CA . 27821 1 113 . 1 1 45 45 GLY N N 15 109.703 0.012 . 1 . . . . . 46 GLY N . 27821 1 114 . 1 1 46 46 GLY H H 1 8.852 0.001 . 1 . . . . . 47 GLY H . 27821 1 115 . 1 1 46 46 GLY CA C 13 45.649 0.026 . 1 . . . . . 47 GLY CA . 27821 1 116 . 1 1 46 46 GLY N N 15 110.657 0.004 . 1 . . . . . 47 GLY N . 27821 1 117 . 1 1 47 47 GLU H H 1 8.533 0.000 . 1 . . . . . 48 GLU H . 27821 1 118 . 1 1 47 47 GLU CA C 13 54.702 0.002 . 1 . . . . . 48 GLU CA . 27821 1 119 . 1 1 47 47 GLU N N 15 119.265 0.011 . 1 . . . . . 48 GLU N . 27821 1 120 . 1 1 48 48 LEU H H 1 9.042 0.001 . 1 . . . . . 49 LEU H . 27821 1 121 . 1 1 48 48 LEU CA C 13 54.795 0.018 . 1 . . . . . 49 LEU CA . 27821 1 122 . 1 1 48 48 LEU N N 15 127.687 0.009 . 1 . . . . . 49 LEU N . 27821 1 123 . 1 1 49 49 LYS H H 1 9.826 0.001 . 1 . . . . . 50 LYS H . 27821 1 124 . 1 1 49 49 LYS CA C 13 57.466 0.004 . 1 . . . . . 50 LYS CA . 27821 1 125 . 1 1 49 49 LYS N N 15 127.977 0.010 . 1 . . . . . 50 LYS N . 27821 1 126 . 1 1 50 50 GLY H H 1 8.934 0.001 . 1 . . . . . 51 GLY H . 27821 1 127 . 1 1 50 50 GLY CA C 13 45.524 0.020 . 1 . . . . . 51 GLY CA . 27821 1 128 . 1 1 50 50 GLY N N 15 104.811 0.011 . 1 . . . . . 51 GLY N . 27821 1 129 . 1 1 51 51 LYS H H 1 7.884 0.000 . 1 . . . . . 52 LYS H . 27821 1 130 . 1 1 51 51 LYS CA C 13 54.719 0.001 . 1 . . . . . 52 LYS CA . 27821 1 131 . 1 1 51 51 LYS N N 15 122.057 0.010 . 1 . . . . . 52 LYS N . 27821 1 132 . 1 1 52 52 THR H H 1 8.266 0.001 . 1 . . . . . 53 THR H . 27821 1 133 . 1 1 52 52 THR CA C 13 59.683 0.002 . 1 . . . . . 53 THR CA . 27821 1 134 . 1 1 52 52 THR N N 15 115.356 0.008 . 1 . . . . . 53 THR N . 27821 1 135 . 1 1 53 53 GLY H H 1 8.634 0.001 . 1 . . . . . 54 GLY H . 27821 1 136 . 1 1 53 53 GLY CA C 13 45.365 0.030 . 1 . . . . . 54 GLY CA . 27821 1 137 . 1 1 53 53 GLY N N 15 111.526 0.005 . 1 . . . . . 54 GLY N . 27821 1 138 . 1 1 54 54 TRP H H 1 9.149 0.000 . 1 . . . . . 55 TRP H . 27821 1 139 . 1 1 54 54 TRP HE1 H 1 10.044 0.000 . 1 . . . . . 55 TRP HE1 . 27821 1 140 . 1 1 54 54 TRP CA C 13 56.161 0.002 . 1 . . . . . 55 TRP CA . 27821 1 141 . 1 1 54 54 TRP N N 15 120.030 0.011 . 1 . . . . . 55 TRP N . 27821 1 142 . 1 1 54 54 TRP NE1 N 15 128.795 0.000 . 1 . . . . . 55 TRP NE1 . 27821 1 143 . 1 1 55 55 PHE H H 1 9.486 0.001 . 1 . . . . . 56 PHE H . 27821 1 144 . 1 1 55 55 PHE CA C 13 55.690 0.000 . 1 . . . . . 56 PHE CA . 27821 1 145 . 1 1 55 55 PHE N N 15 117.506 0.011 . 1 . . . . . 56 PHE N . 27821 1 146 . 1 1 56 56 PRO CA C 13 62.048 0.002 . 1 . . . . . 57 PRO CA . 27821 1 147 . 1 1 57 57 ALA H H 1 8.068 0.002 . 1 . . . . . 58 ALA H . 27821 1 148 . 1 1 57 57 ALA CA C 13 54.701 0.005 . 1 . . . . . 58 ALA CA . 27821 1 149 . 1 1 57 57 ALA N N 15 126.367 0.026 . 1 . . . . . 58 ALA N . 27821 1 150 . 1 1 58 58 ASN H H 1 8.308 0.005 . 1 . . . . . 59 ASN H . 27821 1 151 . 1 1 58 58 ASN CA C 13 53.176 0.018 . 1 . . . . . 59 ASN CA . 27821 1 152 . 1 1 58 58 ASN N N 15 108.680 0.028 . 1 . . . . . 59 ASN N . 27821 1 153 . 1 1 59 59 TYR H H 1 7.944 0.001 . 1 . . . . . 60 TYR H . 27821 1 154 . 1 1 59 59 TYR CA C 13 57.401 0.028 . 1 . . . . . 60 TYR CA . 27821 1 155 . 1 1 59 59 TYR N N 15 120.076 0.008 . 1 . . . . . 60 TYR N . 27821 1 156 . 1 1 60 60 ALA H H 1 8.063 0.000 . 1 . . . . . 61 ALA H . 27821 1 157 . 1 1 60 60 ALA CA C 13 51.100 0.009 . 1 . . . . . 61 ALA CA . 27821 1 158 . 1 1 60 60 ALA N N 15 122.281 0.016 . 1 . . . . . 61 ALA N . 27821 1 159 . 1 1 61 61 GLU H H 1 8.763 0.000 . 1 . . . . . 62 GLU H . 27821 1 160 . 1 1 61 61 GLU CA C 13 53.544 0.006 . 1 . . . . . 62 GLU CA . 27821 1 161 . 1 1 61 61 GLU N N 15 116.488 0.013 . 1 . . . . . 62 GLU N . 27821 1 162 . 1 1 62 62 LYS H H 1 8.674 0.001 . 1 . . . . . 63 LYS H . 27821 1 163 . 1 1 62 62 LYS CA C 13 57.228 0.020 . 1 . . . . . 63 LYS CA . 27821 1 164 . 1 1 62 62 LYS N N 15 127.532 0.012 . 1 . . . . . 63 LYS N . 27821 1 165 . 1 1 63 63 ILE H H 1 8.528 0.002 . 1 . . . . . 64 ILE H . 27821 1 166 . 1 1 63 63 ILE CA C 13 59.205 0.000 . 1 . . . . . 64 ILE CA . 27821 1 167 . 1 1 63 63 ILE N N 15 127.927 0.005 . 1 . . . . . 64 ILE N . 27821 1 stop_ save_