################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52862 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C, and 15N backbone chemical shift assignments' _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 $chem_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' . . . 52862 1 2 '3D CBCA(CO)NH' . . . 52862 1 3 '3D HNCACB' . . . 52862 1 4 '3D HN(CA)CO' . . . 52862 1 5 '3D HNCO' . . . 52862 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 $software_1 . . 52862 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 ARG H H 1 8.655 0.003 . . . . . . . 15 R H . 52862 1 2 . 1 . 1 1 1 ARG C C 13 177.043 0.039 . . . . . . . 15 R C . 52862 1 3 . 1 . 1 1 1 ARG CA C 13 56.607 0.022 . . . . . . . 15 R CA . 52862 1 4 . 1 . 1 1 1 ARG CB C 13 30.420 0.035 . . . . . . . 15 R CB . 52862 1 5 . 1 . 1 1 1 ARG N N 15 123.234 0.010 . . . . . . . 15 R N . 52862 1 6 . 1 . 1 2 2 SER H H 1 8.514 0.001 . . . . . . . 16 S H . 52862 1 7 . 1 . 1 2 2 SER C C 13 175.247 0.008 . . . . . . . 16 S C . 52862 1 8 . 1 . 1 2 2 SER CA C 13 58.820 0.130 . . . . . . . 16 S CA . 52862 1 9 . 1 . 1 2 2 SER CB C 13 63.572 0.103 . . . . . . . 16 S CB . 52862 1 10 . 1 . 1 2 2 SER N N 15 116.786 0.022 . . . . . . . 16 S N . 52862 1 11 . 1 . 1 3 3 SER H H 1 8.495 0.001 . . . . . . . 17 S H . 52862 1 12 . 1 . 1 3 3 SER C C 13 175.266 0.017 . . . . . . . 17 S C . 52862 1 13 . 1 . 1 3 3 SER CA C 13 59.138 0.060 . . . . . . . 17 S CA . 52862 1 14 . 1 . 1 3 3 SER CB C 13 63.408 0.036 . . . . . . . 17 S CB . 52862 1 15 . 1 . 1 3 3 SER N N 15 118.311 0.028 . . . . . . . 17 S N . 52862 1 16 . 1 . 1 4 4 GLN H H 1 8.488 0.004 . . . . . . . 18 Q H . 52862 1 17 . 1 . 1 4 4 GLN C C 13 174.310 0.045 . . . . . . . 18 Q C . 52862 1 18 . 1 . 1 4 4 GLN CA C 13 56.551 0.092 . . . . . . . 18 Q CA . 52862 1 19 . 1 . 1 4 4 GLN CB C 13 29.189 0.056 . . . . . . . 18 Q CB . 52862 1 20 . 1 . 1 4 4 GLN N N 15 122.232 0.030 . . . . . . . 18 Q N . 52862 1 21 . 1 . 1 5 5 THR H H 1 8.234 0.004 . . . . . . . 19 T H . 52862 1 22 . 1 . 1 5 5 THR C C 13 175.071 0.036 . . . . . . . 19 T C . 52862 1 23 . 1 . 1 5 5 THR CA C 13 62.894 0.072 . . . . . . . 19 T CA . 52862 1 24 . 1 . 1 5 5 THR CB C 13 69.391 0.061 . . . . . . . 19 T CB . 52862 1 25 . 1 . 1 5 5 THR N N 15 115.848 0.097 . . . . . . . 19 T N . 52862 1 26 . 1 . 1 6 6 ARG H H 1 8.399 0.009 . . . . . . . 20 R H . 52862 1 27 . 1 . 1 6 6 ARG C C 13 176.921 0.018 . . . . . . . 20 R C . 52862 1 28 . 1 . 1 6 6 ARG CA C 13 56.932 0.077 . . . . . . . 20 R CA . 52862 1 29 . 1 . 1 6 6 ARG CB C 13 30.043 0.012 . . . . . . . 20 R CB . 52862 1 30 . 1 . 1 6 6 ARG N N 15 123.786 0.030 . . . . . . . 20 R N . 52862 1 31 . 1 . 1 7 7 ARG H H 1 8.307 0.006 . . . . . . . 21 R H . 52862 1 32 . 1 . 1 7 7 ARG C C 13 176.776 0.109 . . . . . . . 21 R C . 52862 1 33 . 1 . 1 7 7 ARG CB C 13 30.569 0.104 . . . . . . . 21 R CB . 52862 1 34 . 1 . 1 8 8 ALA H H 1 8.354 0.007 . . . . . . . 22 A H . 52862 1 35 . 1 . 1 8 8 ALA C C 13 178.366 0.012 . . . . . . . 22 A C . 52862 1 36 . 1 . 1 8 8 ALA CA C 13 53.023 0.064 . . . . . . . 22 A CA . 52862 1 37 . 1 . 1 8 8 ALA CB C 13 18.888 0.078 . . . . . . . 22 A CB . 52862 1 38 . 1 . 1 8 8 ALA N N 15 124.616 0.046 . . . . . . . 22 A N . 52862 1 39 . 1 . 1 9 9 ARG H H 1 8.362 0.005 . . . . . . . 23 R H . 52862 1 40 . 1 . 1 9 9 ARG C C 13 176.449 0.043 . . . . . . . 23 R C . 52862 1 41 . 1 . 1 9 9 ARG CA C 13 56.651 0.041 . . . . . . . 23 R CA . 52862 1 42 . 1 . 1 9 9 ARG CB C 13 29.919 0.006 . . . . . . . 23 R CB . 52862 1 43 . 1 . 1 9 9 ARG N N 15 120.718 0.031 . . . . . . . 23 R N . 52862 1 44 . 1 . 1 10 10 LYS H H 1 8.212 0.003 . . . . . . . 24 K H . 52862 1 45 . 1 . 1 10 10 LYS C C 13 175.993 0.030 . . . . . . . 24 K C . 52862 1 46 . 1 . 1 10 10 LYS CA C 13 62.233 0.046 . . . . . . . 24 K CA . 52862 1 47 . 1 . 1 10 10 LYS CB C 13 32.272 0.063 . . . . . . . 24 K CB . 52862 1 48 . 1 . 1 10 10 LYS N N 15 121.961 0.028 . . . . . . . 24 K N . 52862 1 49 . 1 . 1 11 11 LEU H H 1 8.298 0.004 . . . . . . . 25 L H . 52862 1 50 . 1 . 1 11 11 LEU C C 13 176.869 0.027 . . . . . . . 25 L C . 52862 1 51 . 1 . 1 11 11 LEU CA C 13 54.941 0.014 . . . . . . . 25 L CA . 52862 1 52 . 1 . 1 11 11 LEU CB C 13 42.231 0.039 . . . . . . . 25 L CB . 52862 1 53 . 1 . 1 11 11 LEU N N 15 125.798 0.016 . . . . . . . 25 L N . 52862 1 54 . 1 . 1 12 12 ARG H H 1 8.359 0.004 . . . . . . . 26 R H . 52862 1 55 . 1 . 1 12 12 ARG C C 13 176.188 0.037 . . . . . . . 26 R C . 52862 1 56 . 1 . 1 12 12 ARG CA C 13 56.520 0.038 . . . . . . . 26 R CA . 52862 1 57 . 1 . 1 12 12 ARG CB C 13 30.654 0.091 . . . . . . . 26 R CB . 52862 1 58 . 1 . 1 12 12 ARG N N 15 121.657 0.055 . . . . . . . 26 R N . 52862 1 59 . 1 . 1 13 13 ASP H H 1 8.442 0.009 . . . . . . . 27 D H . 52862 1 60 . 1 . 1 13 13 ASP C C 13 175.646 0.029 . . . . . . . 27 D C . 52862 1 61 . 1 . 1 13 13 ASP CA C 13 54.236 0.075 . . . . . . . 27 D CA . 52862 1 62 . 1 . 1 13 13 ASP CB C 13 41.248 0.059 . . . . . . . 27 D CB . 52862 1 63 . 1 . 1 13 13 ASP N N 15 120.046 0.061 . . . . . . . 27 D N . 52862 1 64 . 1 . 1 14 14 SER H H 1 7.935 0.003 . . . . . . . 28 S H . 52862 1 65 . 1 . 1 14 14 SER C C 13 174.365 0.004 . . . . . . . 28 S C . 52862 1 66 . 1 . 1 14 14 SER CA C 13 57.949 0.008 . . . . . . . 28 S CA . 52862 1 67 . 1 . 1 14 14 SER CB C 13 64.596 0.026 . . . . . . . 28 S CB . 52862 1 68 . 1 . 1 14 14 SER N N 15 112.711 0.017 . . . . . . . 28 S N . 52862 1 69 . 1 . 1 15 15 CYS H H 1 9.067 0.007 . . . . . . . 29 C H . 52862 1 70 . 1 . 1 15 15 CYS C C 13 176.221 0.006 . . . . . . . 29 C C . 52862 1 71 . 1 . 1 15 15 CYS CA C 13 57.733 0.016 . . . . . . . 29 C CA . 52862 1 72 . 1 . 1 15 15 CYS CB C 13 31.966 0.031 . . . . . . . 29 C CB . 52862 1 73 . 1 . 1 15 15 CYS N N 15 127.674 0.070 . . . . . . . 29 C N . 52862 1 74 . 1 . 1 16 16 THR H H 1 8.904 0.003 . . . . . . . 30 T H . 52862 1 75 . 1 . 1 16 16 THR C C 13 177.409 0.018 . . . . . . . 30 T C . 52862 1 76 . 1 . 1 16 16 THR CA C 13 65.517 0.078 . . . . . . . 30 T CA . 52862 1 77 . 1 . 1 16 16 THR CB C 13 68.387 0.042 . . . . . . . 30 T CB . 52862 1 78 . 1 . 1 16 16 THR N N 15 113.678 0.060 . . . . . . . 30 T N . 52862 1 79 . 1 . 1 17 17 SER H H 1 8.594 0.004 . . . . . . . 31 S H . 52862 1 80 . 1 . 1 17 17 SER CA C 13 61.936 0.058 . . . . . . . 31 S CA . 52862 1 81 . 1 . 1 17 17 SER CB C 13 63.419 0.095 . . . . . . . 31 S CB . 52862 1 82 . 1 . 1 17 17 SER N N 15 121.675 0.013 . . . . . . . 31 S N . 52862 1 83 . 1 . 1 18 18 CYS H H 1 8.194 0.004 . . . . . . . 32 C H . 52862 1 84 . 1 . 1 18 18 CYS C C 13 177.067 0.007 . . . . . . . 32 C C . 52862 1 85 . 1 . 1 18 18 CYS CA C 13 64.849 0.030 . . . . . . . 32 C CA . 52862 1 86 . 1 . 1 18 18 CYS CB C 13 28.807 0.106 . . . . . . . 32 C CB . 52862 1 87 . 1 . 1 18 18 CYS N N 15 125.009 0.076 . . . . . . . 32 C N . 52862 1 88 . 1 . 1 19 19 ALA H H 1 7.864 0.005 . . . . . . . 33 A H . 52862 1 89 . 1 . 1 19 19 ALA C C 13 182.073 0.036 . . . . . . . 33 A C . 52862 1 90 . 1 . 1 19 19 ALA CA C 13 55.172 0.144 . . . . . . . 33 A CA . 52862 1 91 . 1 . 1 19 19 ALA CB C 13 18.221 0.121 . . . . . . . 33 A CB . 52862 1 92 . 1 . 1 19 19 ALA N N 15 120.227 0.057 . . . . . . . 33 A N . 52862 1 93 . 1 . 1 20 20 SER H H 1 8.372 0.005 . . . . . . . 34 S H . 52862 1 94 . 1 . 1 20 20 SER C C 13 176.235 0.011 . . . . . . . 34 S C . 52862 1 95 . 1 . 1 20 20 SER CA C 13 61.368 0.139 . . . . . . . 34 S CA . 52862 1 96 . 1 . 1 20 20 SER CB C 13 62.686 0.105 . . . . . . . 34 S CB . 52862 1 97 . 1 . 1 20 20 SER N N 15 114.484 0.083 . . . . . . . 34 S N . 52862 1 98 . 1 . 1 21 21 SER H H 1 7.504 0.011 . . . . . . . 35 S H . 52862 1 99 . 1 . 1 21 21 SER C C 13 171.949 0.007 . . . . . . . 35 S C . 52862 1 100 . 1 . 1 21 21 SER CA C 13 59.812 0.055 . . . . . . . 35 S CA . 52862 1 101 . 1 . 1 21 21 SER CB C 13 63.722 0.065 . . . . . . . 35 S CB . 52862 1 102 . 1 . 1 21 21 SER N N 15 115.884 0.123 . . . . . . . 35 S N . 52862 1 103 . 1 . 1 22 22 LYS H H 1 7.818 0.007 . . . . . . . 36 K H . 52862 1 104 . 1 . 1 22 22 LYS C C 13 175.424 0.005 . . . . . . . 36 K C . 52862 1 105 . 1 . 1 22 22 LYS CA C 13 57.139 0.104 . . . . . . . 36 K CA . 52862 1 106 . 1 . 1 22 22 LYS CB C 13 28.752 0.052 . . . . . . . 36 K CB . 52862 1 107 . 1 . 1 22 22 LYS N N 15 117.686 0.105 . . . . . . . 36 K N . 52862 1 108 . 1 . 1 23 23 VAL H H 1 7.814 0.008 . . . . . . . 37 V H . 52862 1 109 . 1 . 1 23 23 VAL C C 13 174.990 0.024 . . . . . . . 37 V C . 52862 1 110 . 1 . 1 23 23 VAL CA C 13 58.242 0.054 . . . . . . . 37 V CA . 52862 1 111 . 1 . 1 23 23 VAL CB C 13 34.741 0.030 . . . . . . . 37 V CB . 52862 1 112 . 1 . 1 23 23 VAL N N 15 113.432 0.095 . . . . . . . 37 V N . 52862 1 113 . 1 . 1 24 24 ARG H H 1 8.510 0.006 . . . . . . . 38 R H . 52862 1 114 . 1 . 1 24 24 ARG C C 13 175.689 0.004 . . . . . . . 38 R C . 52862 1 115 . 1 . 1 24 24 ARG CA C 13 56.638 0.111 . . . . . . . 38 R CA . 52862 1 116 . 1 . 1 24 24 ARG CB C 13 29.821 0.013 . . . . . . . 38 R CB . 52862 1 117 . 1 . 1 24 24 ARG N N 15 123.405 0.085 . . . . . . . 38 R N . 52862 1 118 . 1 . 1 25 25 CYS H H 1 9.055 0.004 . . . . . . . 39 C H . 52862 1 119 . 1 . 1 25 25 CYS CA C 13 60.464 0.105 . . . . . . . 39 C CA . 52862 1 120 . 1 . 1 25 25 CYS CB C 13 30.871 0.083 . . . . . . . 39 C CB . 52862 1 121 . 1 . 1 25 25 CYS N N 15 132.519 0.012 . . . . . . . 39 C N . 52862 1 122 . 1 . 1 26 26 THR H H 1 7.686 0.019 . . . . . . . 40 T H . 52862 1 123 . 1 . 1 26 26 THR CA C 13 64.038 0.093 . . . . . . . 40 T CA . 52862 1 124 . 1 . 1 26 26 THR CB C 13 67.537 0.058 . . . . . . . 40 T CB . 52862 1 125 . 1 . 1 26 26 THR N N 15 118.994 0.038 . . . . . . . 40 T N . 52862 1 126 . 1 . 1 27 27 LYS H H 1 9.305 0.005 . . . . . . . 41 K H . 52862 1 127 . 1 . 1 27 27 LYS C C 13 175.851 0.014 . . . . . . . 41 K C . 52862 1 128 . 1 . 1 27 27 LYS CA C 13 58.219 0.039 . . . . . . . 41 K CA . 52862 1 129 . 1 . 1 27 27 LYS CB C 13 29.337 0.034 . . . . . . . 41 K CB . 52862 1 130 . 1 . 1 27 27 LYS N N 15 117.403 0.050 . . . . . . . 41 K N . 52862 1 131 . 1 . 1 28 28 GLU H H 1 8.642 0.003 . . . . . . . 42 E H . 52862 1 132 . 1 . 1 28 28 GLU C C 13 175.254 0.003 . . . . . . . 42 E C . 52862 1 133 . 1 . 1 28 28 GLU CA C 13 59.382 0.069 . . . . . . . 42 E CA . 52862 1 134 . 1 . 1 28 28 GLU CB C 13 28.662 0.085 . . . . . . . 42 E CB . 52862 1 135 . 1 . 1 28 28 GLU N N 15 119.205 0.050 . . . . . . . 42 E N . 52862 1 136 . 1 . 1 29 29 LYS H H 1 8.440 0.009 . . . . . . . 43 K H . 52862 1 137 . 1 . 1 29 29 LYS CA C 13 51.689 0.018 . . . . . . . 43 K CA . 52862 1 138 . 1 . 1 29 29 LYS CB C 13 32.990 0.180 . . . . . . . 43 K CB . 52862 1 139 . 1 . 1 29 29 LYS N N 15 117.960 0.070 . . . . . . . 43 K N . 52862 1 140 . 1 . 1 30 30 PRO CA C 13 63.988 0.184 . . . . . . . 44 P CA . 52862 1 141 . 1 . 1 30 30 PRO CB C 13 34.346 0.123 . . . . . . . 44 P CB . 52862 1 142 . 1 . 1 31 31 ALA H H 1 7.981 0.007 . . . . . . . 45 A H . 52862 1 143 . 1 . 1 31 31 ALA C C 13 175.787 0.043 . . . . . . . 45 A C . 52862 1 144 . 1 . 1 31 31 ALA CA C 13 50.231 0.087 . . . . . . . 45 A CA . 52862 1 145 . 1 . 1 31 31 ALA CB C 13 23.217 0.039 . . . . . . . 45 A CB . 52862 1 146 . 1 . 1 31 31 ALA N N 15 125.501 0.104 . . . . . . . 45 A N . 52862 1 147 . 1 . 1 32 32 CYS H H 1 10.267 0.004 . . . . . . . 46 C H . 52862 1 148 . 1 . 1 32 32 CYS C C 13 174.678 0.005 . . . . . . . 46 C C . 52862 1 149 . 1 . 1 32 32 CYS CA C 13 57.116 0.065 . . . . . . . 46 C CA . 52862 1 150 . 1 . 1 32 32 CYS CB C 13 31.866 0.024 . . . . . . . 46 C CB . 52862 1 151 . 1 . 1 32 32 CYS N N 15 126.452 0.083 . . . . . . . 46 C N . 52862 1 152 . 1 . 1 33 33 ALA H H 1 7.602 0.004 . . . . . . . 47 A H . 52862 1 153 . 1 . 1 33 33 ALA C C 13 179.721 0.006 . . . . . . . 47 A C . 52862 1 154 . 1 . 1 33 33 ALA CA C 13 55.662 0.122 . . . . . . . 47 A CA . 52862 1 155 . 1 . 1 33 33 ALA CB C 13 18.742 0.112 . . . . . . . 47 A CB . 52862 1 156 . 1 . 1 33 33 ALA N N 15 121.697 0.057 . . . . . . . 47 A N . 52862 1 157 . 1 . 1 34 34 ARG H H 1 8.738 0.018 . . . . . . . 48 R H . 52862 1 158 . 1 . 1 34 34 ARG C C 13 178.102 0.006 . . . . . . . 48 R C . 52862 1 159 . 1 . 1 34 34 ARG CA C 13 59.881 0.008 . . . . . . . 48 R CA . 52862 1 160 . 1 . 1 34 34 ARG CB C 13 29.900 0.130 . . . . . . . 48 R CB . 52862 1 161 . 1 . 1 34 34 ARG N N 15 120.447 0.018 . . . . . . . 48 R N . 52862 1 162 . 1 . 1 35 35 CYS H H 1 7.690 0.009 . . . . . . . 49 C H . 52862 1 163 . 1 . 1 35 35 CYS C C 13 178.493 0.005 . . . . . . . 49 C C . 52862 1 164 . 1 . 1 35 35 CYS CA C 13 65.894 0.043 . . . . . . . 49 C CA . 52862 1 165 . 1 . 1 35 35 CYS CB C 13 28.280 0.098 . . . . . . . 49 C CB . 52862 1 166 . 1 . 1 35 35 CYS N N 15 120.610 0.089 . . . . . . . 49 C N . 52862 1 167 . 1 . 1 36 36 ILE H H 1 7.896 0.009 . . . . . . . 50 I H . 52862 1 168 . 1 . 1 36 36 ILE C C 13 180.028 0.006 . . . . . . . 50 I C . 52862 1 169 . 1 . 1 36 36 ILE CA C 13 64.090 0.128 . . . . . . . 50 I CA . 52862 1 170 . 1 . 1 36 36 ILE CB C 13 37.543 0.111 . . . . . . . 50 I CB . 52862 1 171 . 1 . 1 36 36 ILE N N 15 118.966 0.090 . . . . . . . 50 I N . 52862 1 172 . 1 . 1 37 37 GLU H H 1 8.351 0.014 . . . . . . . 51 E H . 52862 1 173 . 1 . 1 37 37 GLU C C 13 178.542 0.012 . . . . . . . 51 E C . 52862 1 174 . 1 . 1 37 37 GLU CA C 13 59.338 0.123 . . . . . . . 51 E CA . 52862 1 175 . 1 . 1 37 37 GLU CB C 13 29.696 0.098 . . . . . . . 51 E CB . 52862 1 176 . 1 . 1 37 37 GLU N N 15 121.035 0.008 . . . . . . . 51 E N . 52862 1 177 . 1 . 1 38 38 ARG H H 1 8.029 0.020 . . . . . . . 52 R H . 52862 1 178 . 1 . 1 38 38 ARG C C 13 176.010 0.020 . . . . . . . 52 R C . 52862 1 179 . 1 . 1 38 38 ARG CA C 13 55.953 0.123 . . . . . . . 52 R CA . 52862 1 180 . 1 . 1 38 38 ARG CB C 13 30.971 0.094 . . . . . . . 52 R CB . 52862 1 181 . 1 . 1 38 38 ARG N N 15 114.065 0.100 . . . . . . . 52 R N . 52862 1 182 . 1 . 1 39 39 GLY H H 1 7.773 0.005 . . . . . . . 53 G H . 52862 1 183 . 1 . 1 39 39 GLY C C 13 174.769 0.007 . . . . . . . 53 G C . 52862 1 184 . 1 . 1 39 39 GLY CA C 13 46.926 0.100 . . . . . . . 53 G CA . 52862 1 185 . 1 . 1 39 39 GLY N N 15 111.208 0.167 . . . . . . . 53 G N . 52862 1 186 . 1 . 1 40 40 LEU H H 1 8.554 0.003 . . . . . . . 54 L H . 52862 1 187 . 1 . 1 40 40 LEU C C 13 175.970 0.003 . . . . . . . 54 L C . 52862 1 188 . 1 . 1 40 40 LEU CA C 13 52.801 0.058 . . . . . . . 54 L CA . 52862 1 189 . 1 . 1 40 40 LEU CB C 13 44.047 0.038 . . . . . . . 54 L CB . 52862 1 190 . 1 . 1 40 40 LEU N N 15 120.257 0.076 . . . . . . . 54 L N . 52862 1 191 . 1 . 1 41 41 ALA H H 1 8.294 0.007 . . . . . . . 55 A H . 52862 1 192 . 1 . 1 41 41 ALA C C 13 175.715 0.020 . . . . . . . 55 A C . 52862 1 193 . 1 . 1 41 41 ALA CA C 13 51.595 0.113 . . . . . . . 55 A CA . 52862 1 194 . 1 . 1 41 41 ALA CB C 13 17.768 0.041 . . . . . . . 55 A CB . 52862 1 195 . 1 . 1 41 41 ALA N N 15 123.157 0.079 . . . . . . . 55 A N . 52862 1 196 . 1 . 1 42 42 CYS H H 1 8.714 0.005 . . . . . . . 56 C H . 52862 1 197 . 1 . 1 42 42 CYS C C 13 175.179 0.015 . . . . . . . 56 C C . 52862 1 198 . 1 . 1 42 42 CYS CA C 13 61.621 0.091 . . . . . . . 56 C CA . 52862 1 199 . 1 . 1 42 42 CYS CB C 13 30.454 0.173 . . . . . . . 56 C CB . 52862 1 200 . 1 . 1 42 42 CYS N N 15 131.581 0.126 . . . . . . . 56 C N . 52862 1 201 . 1 . 1 43 43 GLN H H 1 9.118 0.004 . . . . . . . 57 Q H . 52862 1 202 . 1 . 1 43 43 GLN C C 13 173.459 0.013 . . . . . . . 57 Q C . 52862 1 203 . 1 . 1 43 43 GLN CA C 13 54.490 0.067 . . . . . . . 57 Q CA . 52862 1 204 . 1 . 1 43 43 GLN CB C 13 31.945 0.097 . . . . . . . 57 Q CB . 52862 1 205 . 1 . 1 43 43 GLN N N 15 131.668 0.122 . . . . . . . 57 Q N . 52862 1 206 . 1 . 1 44 44 TYR H H 1 8.989 0.005 . . . . . . . 58 Y H . 52862 1 207 . 1 . 1 44 44 TYR C C 13 176.166 0.036 . . . . . . . 58 Y C . 52862 1 208 . 1 . 1 44 44 TYR CA C 13 57.729 0.098 . . . . . . . 58 Y CA . 52862 1 209 . 1 . 1 44 44 TYR CB C 13 39.595 0.154 . . . . . . . 58 Y CB . 52862 1 210 . 1 . 1 44 44 TYR N N 15 123.674 0.074 . . . . . . . 58 Y N . 52862 1 211 . 1 . 1 45 45 MET H H 1 9.058 0.005 . . . . . . . 59 M H . 52862 1 212 . 1 . 1 45 45 MET C C 13 176.009 0.068 . . . . . . . 59 M C . 52862 1 213 . 1 . 1 45 45 MET CA C 13 55.052 0.126 . . . . . . . 59 M CA . 52862 1 214 . 1 . 1 45 45 MET CB C 13 33.057 0.090 . . . . . . . 59 M CB . 52862 1 215 . 1 . 1 45 45 MET N N 15 122.063 0.027 . . . . . . . 59 M N . 52862 1 216 . 1 . 1 46 46 VAL H H 1 8.425 0.010 . . . . . . . 60 V H . 52862 1 217 . 1 . 1 46 46 VAL C C 13 176.106 0.023 . . . . . . . 60 V C . 52862 1 218 . 1 . 1 46 46 VAL CA C 13 62.132 0.063 . . . . . . . 60 V CA . 52862 1 219 . 1 . 1 46 46 VAL CB C 13 33.028 0.102 . . . . . . . 60 V CB . 52862 1 220 . 1 . 1 46 46 VAL N N 15 121.956 0.058 . . . . . . . 60 V N . 52862 1 221 . 1 . 1 47 47 SER H H 1 8.596 0.008 . . . . . . . 61 S H . 52862 1 222 . 1 . 1 47 47 SER C C 13 174.656 0.036 . . . . . . . 61 S C . 52862 1 223 . 1 . 1 47 47 SER CA C 13 58.165 0.109 . . . . . . . 61 S CA . 52862 1 224 . 1 . 1 47 47 SER CB C 13 63.772 0.035 . . . . . . . 61 S CB . 52862 1 225 . 1 . 1 47 47 SER N N 15 120.891 0.090 . . . . . . . 61 S N . 52862 1 226 . 1 . 1 48 48 LYS H H 1 8.675 0.004 . . . . . . . 62 K H . 52862 1 227 . 1 . 1 48 48 LYS C C 13 176.535 0.001 . . . . . . . 62 K C . 52862 1 228 . 1 . 1 48 48 LYS CA C 13 56.542 0.081 . . . . . . . 62 K CA . 52862 1 229 . 1 . 1 48 48 LYS CB C 13 33.081 0.079 . . . . . . . 62 K CB . 52862 1 230 . 1 . 1 48 48 LYS N N 15 124.638 0.069 . . . . . . . 62 K N . 52862 1 231 . 1 . 1 49 49 ARG H H 1 8.548 0.003 . . . . . . . 63 R H . 52862 1 232 . 1 . 1 49 49 ARG C C 13 176.397 0.036 . . . . . . . 63 R C . 52862 1 233 . 1 . 1 49 49 ARG CA C 13 56.117 0.111 . . . . . . . 63 R CA . 52862 1 234 . 1 . 1 49 49 ARG CB C 13 30.610 0.090 . . . . . . . 63 R CB . 52862 1 235 . 1 . 1 49 49 ARG N N 15 122.713 0.008 . . . . . . . 63 R N . 52862 1 236 . 1 . 1 50 50 MET H H 1 8.579 0.001 . . . . . . . 64 M H . 52862 1 237 . 1 . 1 50 50 MET C C 13 176.773 0.018 . . . . . . . 64 M C . 52862 1 238 . 1 . 1 50 50 MET CA C 13 55.295 0.160 . . . . . . . 64 M CA . 52862 1 239 . 1 . 1 50 50 MET CB C 13 32.636 0.043 . . . . . . . 64 M CB . 52862 1 240 . 1 . 1 50 50 MET N N 15 122.472 0.013 . . . . . . . 64 M N . 52862 1 241 . 1 . 1 51 51 GLY H H 1 8.546 0.003 . . . . . . . 65 G H . 52862 1 242 . 1 . 1 51 51 GLY C C 13 173.768 0.004 . . . . . . . 65 G C . 52862 1 243 . 1 . 1 51 51 GLY CA C 13 45.086 0.029 . . . . . . . 65 G CA . 52862 1 244 . 1 . 1 51 51 GLY N N 15 110.498 0.021 . . . . . . . 65 G N . 52862 1 245 . 1 . 1 52 52 ARG H H 1 8.385 0.001 . . . . . . . 66 R H . 52862 1 246 . 1 . 1 52 52 ARG C C 13 176.074 0.002 . . . . . . . 66 R C . 52862 1 247 . 1 . 1 52 52 ARG CA C 13 56.022 0.111 . . . . . . . 66 R CA . 52862 1 248 . 1 . 1 52 52 ARG CB C 13 30.880 0.050 . . . . . . . 66 R CB . 52862 1 249 . 1 . 1 52 52 ARG N N 15 120.499 0.018 . . . . . . . 66 R N . 52862 1 250 . 1 . 1 53 53 ASN H H 1 8.763 0.003 . . . . . . . 67 N H . 52862 1 251 . 1 . 1 53 53 ASN CA C 13 51.005 0.117 . . . . . . . 67 N CA . 52862 1 252 . 1 . 1 53 53 ASN CB C 13 38.589 0.121 . . . . . . . 67 N CB . 52862 1 253 . 1 . 1 53 53 ASN N N 15 121.661 0.079 . . . . . . . 67 N N . 52862 1 254 . 1 . 1 54 54 PRO CB C 13 32.462 0.118 . . . . . . . 68 P CB . 52862 1 255 . 1 . 1 55 55 ARG H H 1 8.426 0.003 . . . . . . . 69 R H . 52862 1 256 . 1 . 1 55 55 ARG C C 13 175.770 0.002 . . . . . . . 69 R C . 52862 1 257 . 1 . 1 55 55 ARG CA C 13 55.559 0.091 . . . . . . . 69 R CA . 52862 1 258 . 1 . 1 55 55 ARG CB C 13 30.842 0.132 . . . . . . . 69 R CB . 52862 1 259 . 1 . 1 55 55 ARG N N 15 120.948 0.039 . . . . . . . 69 R N . 52862 1 260 . 1 . 1 56 56 ALA H H 1 8.350 0.003 . . . . . . . 70 A H . 52862 1 261 . 1 . 1 56 56 ALA CA C 13 50.418 0.150 . . . . . . . 70 A CA . 52862 1 262 . 1 . 1 56 56 ALA CB C 13 18.241 0.111 . . . . . . . 70 A CB . 52862 1 263 . 1 . 1 56 56 ALA N N 15 127.107 0.078 . . . . . . . 70 A N . 52862 1 264 . 1 . 1 57 57 PRO CA C 13 62.647 0.038 . . . . . . . 71 P CA . 52862 1 265 . 1 . 1 57 57 PRO CB C 13 31.998 0.090 . . . . . . . 71 P CB . 52862 1 266 . 1 . 1 58 58 SER H H 1 8.645 0.003 . . . . . . . 72 S H . 52862 1 267 . 1 . 1 58 58 SER CB C 13 63.698 0.107 . . . . . . . 72 S CB . 52862 1 268 . 1 . 1 58 58 SER N N 15 118.316 0.069 . . . . . . . 72 S N . 52862 1 269 . 1 . 1 59 59 PRO C C 13 177.053 0.008 . . . . . . . 73 P C . 52862 1 270 . 1 . 1 59 59 PRO CB C 13 32.064 0.120 . . . . . . . 73 P CB . 52862 1 271 . 1 . 1 60 60 LEU H H 1 8.311 0.016 . . . . . . . 74 L H . 52862 1 272 . 1 . 1 60 60 LEU C C 13 177.423 0.004 . . . . . . . 74 L C . 52862 1 273 . 1 . 1 60 60 LEU CA C 13 55.342 0.001 . . . . . . . 74 L CA . 52862 1 274 . 1 . 1 60 60 LEU CB C 13 42.016 0.101 . . . . . . . 74 L CB . 52862 1 275 . 1 . 1 60 60 LEU N N 15 121.017 0.007 . . . . . . . 74 L N . 52862 1 276 . 1 . 1 61 61 ASP H H 1 8.226 0.002 . . . . . . . 75 D H . 52862 1 277 . 1 . 1 61 61 ASP C C 13 176.658 0.003 . . . . . . . 75 D C . 52862 1 278 . 1 . 1 61 61 ASP CA C 13 54.338 0.092 . . . . . . . 75 D CA . 52862 1 279 . 1 . 1 61 61 ASP CB C 13 41.129 0.106 . . . . . . . 75 D CB . 52862 1 280 . 1 . 1 61 61 ASP N N 15 121.066 0.010 . . . . . . . 75 D N . 52862 1 281 . 1 . 1 62 62 SER H H 1 8.411 0.007 . . . . . . . 76 S H . 52862 1 282 . 1 . 1 62 62 SER C C 13 175.000 0.002 . . . . . . . 76 S C . 52862 1 283 . 1 . 1 62 62 SER CA C 13 58.926 0.061 . . . . . . . 76 S CA . 52862 1 284 . 1 . 1 62 62 SER CB C 13 63.730 0.043 . . . . . . . 76 S CB . 52862 1 285 . 1 . 1 62 62 SER N N 15 117.067 0.064 . . . . . . . 76 S N . 52862 1 286 . 1 . 1 63 63 THR H H 1 8.274 0.003 . . . . . . . 77 T H . 52862 1 287 . 1 . 1 63 63 THR C C 13 174.500 0.036 . . . . . . . 77 T C . 52862 1 288 . 1 . 1 63 63 THR CA C 13 62.436 0.026 . . . . . . . 77 T CA . 52862 1 289 . 1 . 1 63 63 THR CB C 13 69.560 0.034 . . . . . . . 77 T CB . 52862 1 290 . 1 . 1 63 63 THR N N 15 115.792 0.009 . . . . . . . 77 T N . 52862 1 291 . 1 . 1 64 64 ARG H H 1 8.214 0.002 . . . . . . . 78 R H . 52862 1 292 . 1 . 1 64 64 ARG C C 13 175.235 0.002 . . . . . . . 78 R C . 52862 1 293 . 1 . 1 64 64 ARG CA C 13 56.115 0.058 . . . . . . . 78 R CA . 52862 1 294 . 1 . 1 64 64 ARG CB C 13 30.541 0.058 . . . . . . . 78 R CB . 52862 1 295 . 1 . 1 64 64 ARG N N 15 124.272 0.046 . . . . . . . 78 R N . 52862 1 296 . 1 . 1 65 65 ARG H H 1 8.125 0.002 . . . . . . . 79 R H . 52862 1 297 . 1 . 1 65 65 ARG N N 15 128.547 0.005 . . . . . . . 79 R N . 52862 1 stop_ save_