################################### # 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 50217 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 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 $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' . . . 50217 1 2 '3D CBCA(CO)NH' . . . 50217 1 3 '3D HNCACB' . . . 50217 1 4 '3D HN(CO)CA' . . . 50217 1 5 '3D HNCO' . . . 50217 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 . . 50217 1 2 $software_2 . . 50217 1 3 $software_3 . . 50217 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 2 2 SER H H 1 8.631 0.001 . . . . . . . 75 S H . 50217 1 2 . 1 . 1 2 2 SER CA C 13 58.248 0.003 . . . . . . . 75 S CA . 50217 1 3 . 1 . 1 2 2 SER CB C 13 64.154 0.011 . . . . . . . 75 S CB . 50217 1 4 . 1 . 1 2 2 SER N N 15 115.625 0.003 . . . . . . . 75 S N . 50217 1 5 . 1 . 1 3 3 VAL H H 1 8.307 0.000 . . . . . . . 76 V H . 50217 1 6 . 1 . 1 3 3 VAL CA C 13 62.355 0.012 . . . . . . . 76 V CA . 50217 1 7 . 1 . 1 3 3 VAL CB C 13 32.644 0.002 . . . . . . . 76 V CB . 50217 1 8 . 1 . 1 3 3 VAL N N 15 121.765 0.009 . . . . . . . 76 V N . 50217 1 9 . 1 . 1 4 4 LYS H H 1 8.359 0.001 . . . . . . . 77 K H . 50217 1 10 . 1 . 1 4 4 LYS CA C 13 56.316 0.001 . . . . . . . 77 K CA . 50217 1 11 . 1 . 1 4 4 LYS CB C 13 33.133 0.035 . . . . . . . 77 K CB . 50217 1 12 . 1 . 1 4 4 LYS N N 15 125.052 0.009 . . . . . . . 77 K N . 50217 1 13 . 1 . 1 5 5 ASN H H 1 8.227 0.000 . . . . . . . 78 N H . 50217 1 14 . 1 . 1 5 5 ASN CA C 13 53.100 0.012 . . . . . . . 78 N CA . 50217 1 15 . 1 . 1 5 5 ASN CB C 13 38.922 0.011 . . . . . . . 78 N CB . 50217 1 16 . 1 . 1 5 5 ASN N N 15 118.696 0.011 . . . . . . . 78 N N . 50217 1 17 . 1 . 1 6 6 CYS H H 1 8.379 0.001 . . . . . . . 79 C H . 50217 1 18 . 1 . 1 6 6 CYS CA C 13 56.075 0.036 . . . . . . . 79 C CA . 50217 1 19 . 1 . 1 6 6 CYS CB C 13 41.395 0.013 . . . . . . . 79 C CB . 50217 1 20 . 1 . 1 6 6 CYS N N 15 116.865 0.010 . . . . . . . 79 C N . 50217 1 21 . 1 . 1 7 7 CYS H H 1 8.148 0.001 . . . . . . . 80 C H . 50217 1 22 . 1 . 1 7 7 CYS CA C 13 51.715 0.000 . . . . . . . 80 C CA . 50217 1 23 . 1 . 1 7 7 CYS CB C 13 40.107 0.000 . . . . . . . 80 C CB . 50217 1 24 . 1 . 1 7 7 CYS N N 15 117.407 0.043 . . . . . . . 80 C N . 50217 1 25 . 1 . 1 9 9 LEU H H 1 8.229 0.000 . . . . . . . 82 L H . 50217 1 26 . 1 . 1 9 9 LEU CA C 13 56.868 0.017 . . . . . . . 82 L CA . 50217 1 27 . 1 . 1 9 9 LEU CB C 13 42.139 0.001 . . . . . . . 82 L CB . 50217 1 28 . 1 . 1 9 9 LEU N N 15 121.845 0.035 . . . . . . . 82 L N . 50217 1 29 . 1 . 1 10 10 ASN H H 1 9.083 0.001 . . . . . . . 83 N H . 50217 1 30 . 1 . 1 10 10 ASN CA C 13 56.335 0.045 . . . . . . . 83 N CA . 50217 1 31 . 1 . 1 10 10 ASN CB C 13 37.263 0.006 . . . . . . . 83 N CB . 50217 1 32 . 1 . 1 10 10 ASN N N 15 115.056 0.025 . . . . . . . 83 N N . 50217 1 33 . 1 . 1 11 11 TRP H H 1 8.457 0.002 . . . . . . . 84 W H . 50217 1 34 . 1 . 1 11 11 TRP CA C 13 57.418 0.029 . . . . . . . 84 W CA . 50217 1 35 . 1 . 1 11 11 TRP CB C 13 29.666 0.003 . . . . . . . 84 W CB . 50217 1 36 . 1 . 1 11 11 TRP N N 15 120.405 0.024 . . . . . . . 84 W N . 50217 1 37 . 1 . 1 12 12 GLU H H 1 9.986 0.001 . . . . . . . 85 E H . 50217 1 38 . 1 . 1 12 12 GLU CA C 13 55.067 0.012 . . . . . . . 85 E CA . 50217 1 39 . 1 . 1 12 12 GLU CB C 13 32.121 0.007 . . . . . . . 85 E CB . 50217 1 40 . 1 . 1 12 12 GLU N N 15 121.105 0.028 . . . . . . . 85 E N . 50217 1 41 . 1 . 1 13 13 TYR H H 1 9.007 0.001 . . . . . . . 86 Y H . 50217 1 42 . 1 . 1 13 13 TYR CA C 13 58.061 0.030 . . . . . . . 86 Y CA . 50217 1 43 . 1 . 1 13 13 TYR CB C 13 41.118 0.009 . . . . . . . 86 Y CB . 50217 1 44 . 1 . 1 13 13 TYR N N 15 123.966 0.022 . . . . . . . 86 Y N . 50217 1 45 . 1 . 1 14 14 PHE H H 1 8.382 0.001 . . . . . . . 87 F H . 50217 1 46 . 1 . 1 14 14 PHE CA C 13 58.942 0.033 . . . . . . . 87 F CA . 50217 1 47 . 1 . 1 14 14 PHE CB C 13 40.461 0.057 . . . . . . . 87 F CB . 50217 1 48 . 1 . 1 14 14 PHE N N 15 126.635 0.034 . . . . . . . 87 F N . 50217 1 49 . 1 . 1 15 15 GLN H H 1 8.297 0.002 . . . . . . . 88 Q H . 50217 1 50 . 1 . 1 15 15 GLN CA C 13 57.606 0.027 . . . . . . . 88 Q CA . 50217 1 51 . 1 . 1 15 15 GLN CB C 13 26.973 0.000 . . . . . . . 88 Q CB . 50217 1 52 . 1 . 1 15 15 GLN N N 15 124.895 0.014 . . . . . . . 88 Q N . 50217 1 53 . 1 . 1 16 16 SER H H 1 7.281 0.001 . . . . . . . 89 S H . 50217 1 54 . 1 . 1 16 16 SER CA C 13 60.405 0.015 . . . . . . . 89 S CA . 50217 1 55 . 1 . 1 16 16 SER CB C 13 62.588 0.066 . . . . . . . 89 S CB . 50217 1 56 . 1 . 1 16 16 SER N N 15 108.128 0.040 . . . . . . . 89 S N . 50217 1 57 . 1 . 1 17 17 SER H H 1 8.029 0.001 . . . . . . . 90 S H . 50217 1 58 . 1 . 1 17 17 SER CA C 13 57.779 0.061 . . . . . . . 90 S CA . 50217 1 59 . 1 . 1 17 17 SER CB C 13 67.204 0.019 . . . . . . . 90 S CB . 50217 1 60 . 1 . 1 17 17 SER N N 15 118.253 0.027 . . . . . . . 90 S N . 50217 1 61 . 1 . 1 18 18 CYS H H 1 8.943 0.005 . . . . . . . 91 C H . 50217 1 62 . 1 . 1 18 18 CYS CA C 13 53.383 0.029 . . . . . . . 91 C CA . 50217 1 63 . 1 . 1 18 18 CYS CB C 13 44.397 0.047 . . . . . . . 91 C CB . 50217 1 64 . 1 . 1 18 18 CYS N N 15 117.641 0.026 . . . . . . . 91 C N . 50217 1 65 . 1 . 1 19 19 TYR H H 1 10.117 0.001 . . . . . . . 92 Y H . 50217 1 66 . 1 . 1 19 19 TYR CA C 13 57.663 0.033 . . . . . . . 92 Y CA . 50217 1 67 . 1 . 1 19 19 TYR CB C 13 42.361 0.034 . . . . . . . 92 Y CB . 50217 1 68 . 1 . 1 19 19 TYR N N 15 121.319 0.047 . . . . . . . 92 Y N . 50217 1 69 . 1 . 1 20 20 PHE H H 1 8.461 0.001 . . . . . . . 93 F H . 50217 1 70 . 1 . 1 20 20 PHE CA C 13 54.974 0.010 . . . . . . . 93 F CA . 50217 1 71 . 1 . 1 20 20 PHE CB C 13 40.859 0.014 . . . . . . . 93 F CB . 50217 1 72 . 1 . 1 20 20 PHE N N 15 124.517 0.021 . . . . . . . 93 F N . 50217 1 73 . 1 . 1 21 21 PHE H H 1 8.243 0.003 . . . . . . . 94 F H . 50217 1 74 . 1 . 1 21 21 PHE CA C 13 55.969 0.017 . . . . . . . 94 F CA . 50217 1 75 . 1 . 1 21 21 PHE CB C 13 38.314 0.063 . . . . . . . 94 F CB . 50217 1 76 . 1 . 1 21 21 PHE N N 15 125.917 0.048 . . . . . . . 94 F N . 50217 1 77 . 1 . 1 22 22 SER H H 1 8.930 0.003 . . . . . . . 95 S H . 50217 1 78 . 1 . 1 22 22 SER CA C 13 59.882 0.038 . . . . . . . 95 S CA . 50217 1 79 . 1 . 1 22 22 SER CB C 13 65.397 0.014 . . . . . . . 95 S CB . 50217 1 80 . 1 . 1 22 22 SER N N 15 119.474 0.048 . . . . . . . 95 S N . 50217 1 81 . 1 . 1 23 23 THR H H 1 9.003 0.003 . . . . . . . 96 T H . 50217 1 82 . 1 . 1 23 23 THR CA C 13 61.188 0.020 . . . . . . . 96 T CA . 50217 1 83 . 1 . 1 23 23 THR CB C 13 69.259 0.006 . . . . . . . 96 T CB . 50217 1 84 . 1 . 1 23 23 THR N N 15 124.803 9.633 . . . . . . . 96 T N . 50217 1 85 . 1 . 1 24 24 ASP H H 1 8.151 0.001 . . . . . . . 97 D H . 50217 1 86 . 1 . 1 24 24 ASP CA C 13 51.246 0.026 . . . . . . . 97 D CA . 50217 1 87 . 1 . 1 24 24 ASP CB C 13 43.189 0.003 . . . . . . . 97 D CB . 50217 1 88 . 1 . 1 24 24 ASP N N 15 120.191 0.014 . . . . . . . 97 D N . 50217 1 89 . 1 . 1 25 25 THR H H 1 8.153 0.003 . . . . . . . 98 T H . 50217 1 90 . 1 . 1 25 25 THR CA C 13 58.391 0.014 . . . . . . . 98 T CA . 50217 1 91 . 1 . 1 25 25 THR CB C 13 71.198 0.006 . . . . . . . 98 T CB . 50217 1 92 . 1 . 1 25 25 THR N N 15 109.625 0.004 . . . . . . . 98 T N . 50217 1 93 . 1 . 1 26 26 LYS H H 1 8.416 0.002 . . . . . . . 99 K H . 50217 1 94 . 1 . 1 26 26 LYS CA C 13 55.284 0.058 . . . . . . . 99 K CA . 50217 1 95 . 1 . 1 26 26 LYS CB C 13 38.987 0.032 . . . . . . . 99 K CB . 50217 1 96 . 1 . 1 26 26 LYS N N 15 119.423 0.033 . . . . . . . 99 K N . 50217 1 97 . 1 . 1 27 27 SER H H 1 7.933 0.002 . . . . . . . 100 S H . 50217 1 98 . 1 . 1 27 27 SER CA C 13 57.934 0.000 . . . . . . . 100 S CA . 50217 1 99 . 1 . 1 27 27 SER CB C 13 65.231 0.000 . . . . . . . 100 S CB . 50217 1 100 . 1 . 1 27 27 SER N N 15 114.755 0.016 . . . . . . . 100 S N . 50217 1 101 . 1 . 1 29 29 ALA H H 1 9.496 0.000 . . . . . . . 102 A H . 50217 1 102 . 1 . 1 29 29 ALA CA C 13 55.733 0.029 . . . . . . . 102 A CA . 50217 1 103 . 1 . 1 29 29 ALA CB C 13 18.391 0.017 . . . . . . . 102 A CB . 50217 1 104 . 1 . 1 29 29 ALA N N 15 119.842 0.020 . . . . . . . 102 A N . 50217 1 105 . 1 . 1 30 30 LEU H H 1 7.427 0.000 . . . . . . . 103 L H . 50217 1 106 . 1 . 1 30 30 LEU CA C 13 56.861 0.000 . . . . . . . 103 L CA . 50217 1 107 . 1 . 1 30 30 LEU CB C 13 41.913 0.000 . . . . . . . 103 L CB . 50217 1 108 . 1 . 1 30 30 LEU N N 15 115.704 0.009 . . . . . . . 103 L N . 50217 1 109 . 1 . 1 31 31 SER H H 1 8.744 0.001 . . . . . . . 104 S H . 50217 1 110 . 1 . 1 31 31 SER CA C 13 63.772 0.000 . . . . . . . 104 S CA . 50217 1 111 . 1 . 1 31 31 SER CB C 13 62.172 0.000 . . . . . . . 104 S CB . 50217 1 112 . 1 . 1 31 31 SER N N 15 122.423 0.000 . . . . . . . 104 S N . 50217 1 113 . 1 . 1 32 32 LEU H H 1 8.343 0.000 . . . . . . . 105 L H . 50217 1 114 . 1 . 1 32 32 LEU CA C 13 59.012 0.096 . . . . . . . 105 L CA . 50217 1 115 . 1 . 1 32 32 LEU CB C 13 42.474 0.073 . . . . . . . 105 L CB . 50217 1 116 . 1 . 1 32 32 LEU N N 15 124.210 0.008 . . . . . . . 105 L N . 50217 1 117 . 1 . 1 33 33 LYS H H 1 7.207 0.002 . . . . . . . 106 K H . 50217 1 118 . 1 . 1 33 33 LYS CA C 13 59.009 0.038 . . . . . . . 106 K CA . 50217 1 119 . 1 . 1 33 33 LYS CB C 13 32.828 0.002 . . . . . . . 106 K CB . 50217 1 120 . 1 . 1 33 33 LYS N N 15 117.481 0.008 . . . . . . . 106 K N . 50217 1 121 . 1 . 1 34 34 ASN H H 1 8.164 0.038 . . . . . . . 107 N H . 50217 1 122 . 1 . 1 34 34 ASN CA C 13 57.673 0.064 . . . . . . . 107 N CA . 50217 1 123 . 1 . 1 34 34 ASN CB C 13 40.386 0.028 . . . . . . . 107 N CB . 50217 1 124 . 1 . 1 34 34 ASN N N 15 119.147 0.224 . . . . . . . 107 N N . 50217 1 125 . 1 . 1 35 35 CYS H H 1 8.190 0.002 . . . . . . . 108 C H . 50217 1 126 . 1 . 1 35 35 CYS CA C 13 56.572 0.000 . . . . . . . 108 C CA . 50217 1 127 . 1 . 1 35 35 CYS CB C 13 34.655 0.042 . . . . . . . 108 C CB . 50217 1 128 . 1 . 1 35 35 CYS N N 15 112.922 0.021 . . . . . . . 108 C N . 50217 1 129 . 1 . 1 36 36 SER H H 1 7.912 0.002 . . . . . . . 109 S H . 50217 1 130 . 1 . 1 36 36 SER CA C 13 61.736 0.030 . . . . . . . 109 S CA . 50217 1 131 . 1 . 1 36 36 SER CB C 13 62.858 0.074 . . . . . . . 109 S CB . 50217 1 132 . 1 . 1 36 36 SER N N 15 116.728 0.042 . . . . . . . 109 S N . 50217 1 133 . 1 . 1 37 37 ALA H H 1 8.357 0.001 . . . . . . . 110 A H . 50217 1 134 . 1 . 1 37 37 ALA CA C 13 54.647 0.000 . . . . . . . 110 A CA . 50217 1 135 . 1 . 1 37 37 ALA CB C 13 18.022 0.000 . . . . . . . 110 A CB . 50217 1 136 . 1 . 1 37 37 ALA N N 15 126.232 0.019 . . . . . . . 110 A N . 50217 1 137 . 1 . 1 38 38 MET H H 1 7.249 0.000 . . . . . . . 111 M H . 50217 1 138 . 1 . 1 38 38 MET CA C 13 55.593 0.000 . . . . . . . 111 M CA . 50217 1 139 . 1 . 1 38 38 MET CB C 13 33.756 0.000 . . . . . . . 111 M CB . 50217 1 140 . 1 . 1 38 38 MET N N 15 114.248 0.000 . . . . . . . 111 M N . 50217 1 141 . 1 . 1 39 39 GLY H H 1 8.038 0.002 . . . . . . . 112 G H . 50217 1 142 . 1 . 1 39 39 GLY CA C 13 45.538 0.056 . . . . . . . 112 G Ca . 50217 1 143 . 1 . 1 39 39 GLY N N 15 106.682 10.393 . . . . . . . 112 G N . 50217 1 144 . 1 . 1 40 40 ALA H H 1 7.888 0.001 . . . . . . . 113 A H . 50217 1 145 . 1 . 1 40 40 ALA CA C 13 49.934 0.001 . . . . . . . 113 A CA . 50217 1 146 . 1 . 1 40 40 ALA CB C 13 24.017 0.033 . . . . . . . 113 A CB . 50217 1 147 . 1 . 1 40 40 ALA N N 15 122.487 0.014 . . . . . . . 113 A N . 50217 1 148 . 1 . 1 41 41 HIS H H 1 8.360 0.002 . . . . . . . 114 H H . 50217 1 149 . 1 . 1 41 41 HIS CA C 13 53.230 0.054 . . . . . . . 114 H CA . 50217 1 150 . 1 . 1 41 41 HIS CB C 13 31.545 0.047 . . . . . . . 114 H CB . 50217 1 151 . 1 . 1 41 41 HIS N N 15 110.705 0.032 . . . . . . . 114 H N . 50217 1 152 . 1 . 1 42 42 LEU H H 1 8.972 0.002 . . . . . . . 115 L H . 50217 1 153 . 1 . 1 42 42 LEU CA C 13 56.764 0.001 . . . . . . . 115 L CA . 50217 1 154 . 1 . 1 42 42 LEU CB C 13 43.943 0.001 . . . . . . . 115 L CB . 50217 1 155 . 1 . 1 42 42 LEU N N 15 125.586 0.024 . . . . . . . 115 L N . 50217 1 156 . 1 . 1 43 43 VAL H H 1 8.364 0.003 . . . . . . . 116 V H . 50217 1 157 . 1 . 1 43 43 VAL CA C 13 62.966 0.007 . . . . . . . 116 V CA . 50217 1 158 . 1 . 1 43 43 VAL CB C 13 32.939 0.055 . . . . . . . 116 V CB . 50217 1 159 . 1 . 1 43 43 VAL N N 15 122.964 0.022 . . . . . . . 116 V N . 50217 1 160 . 1 . 1 44 44 VAL H H 1 8.098 0.004 . . . . . . . 117 V H . 50217 1 161 . 1 . 1 44 44 VAL CA C 13 60.240 0.000 . . . . . . . 117 V CA . 50217 1 162 . 1 . 1 44 44 VAL CB C 13 34.187 0.000 . . . . . . . 117 V CB . 50217 1 163 . 1 . 1 44 44 VAL N N 15 126.210 0.050 . . . . . . . 117 V N . 50217 1 164 . 1 . 1 46 46 ASN H H 1 9.404 0.000 . . . . . . . 119 N H . 50217 1 165 . 1 . 1 46 46 ASN CA C 13 54.830 0.001 . . . . . . . 119 N CA . 50217 1 166 . 1 . 1 46 46 ASN CB C 13 40.566 0.011 . . . . . . . 119 N CB . 50217 1 167 . 1 . 1 46 46 ASN N N 15 123.402 0.018 . . . . . . . 119 N N . 50217 1 168 . 1 . 1 47 47 SER H H 1 7.688 0.002 . . . . . . . 120 S H . 50217 1 169 . 1 . 1 47 47 SER CA C 13 57.764 0.038 . . . . . . . 120 S CA . 50217 1 170 . 1 . 1 47 47 SER CB C 13 66.242 0.001 . . . . . . . 120 S CB . 50217 1 171 . 1 . 1 47 47 SER N N 15 109.006 0.008 . . . . . . . 120 S N . 50217 1 172 . 1 . 1 48 48 GLN H H 1 9.637 0.000 . . . . . . . 121 Q H . 50217 1 173 . 1 . 1 48 48 GLN CA C 13 59.096 0.063 . . . . . . . 121 Q CA . 50217 1 174 . 1 . 1 48 48 GLN CB C 13 28.625 0.008 . . . . . . . 121 Q CB . 50217 1 175 . 1 . 1 48 48 GLN N N 15 122.568 0.008 . . . . . . . 121 Q N . 50217 1 176 . 1 . 1 49 49 GLU H H 1 9.217 0.001 . . . . . . . 122 E H . 50217 1 177 . 1 . 1 49 49 GLU CA C 13 60.689 0.029 . . . . . . . 122 E CA . 50217 1 178 . 1 . 1 49 49 GLU CB C 13 28.284 0.087 . . . . . . . 122 E CB . 50217 1 179 . 1 . 1 49 49 GLU N N 15 119.310 0.038 . . . . . . . 122 E N . 50217 1 180 . 1 . 1 50 50 GLU H H 1 8.198 0.001 . . . . . . . 123 E H . 50217 1 181 . 1 . 1 50 50 GLU CA C 13 59.722 0.003 . . . . . . . 123 E CA . 50217 1 182 . 1 . 1 50 50 GLU CB C 13 29.836 0.000 . . . . . . . 123 E CB . 50217 1 183 . 1 . 1 50 50 GLU N N 15 123.222 0.024 . . . . . . . 123 E N . 50217 1 184 . 1 . 1 51 51 GLN H H 1 7.367 0.002 . . . . . . . 124 Q H . 50217 1 185 . 1 . 1 51 51 GLN CA C 13 58.638 0.002 . . . . . . . 124 Q CA . 50217 1 186 . 1 . 1 51 51 GLN CB C 13 26.424 0.001 . . . . . . . 124 Q CB . 50217 1 187 . 1 . 1 51 51 GLN N N 15 119.815 0.025 . . . . . . . 124 Q N . 50217 1 188 . 1 . 1 52 52 GLU H H 1 8.243 0.001 . . . . . . . 125 E H . 50217 1 189 . 1 . 1 52 52 GLU CA C 13 60.180 0.023 . . . . . . . 125 E CA . 50217 1 190 . 1 . 1 52 52 GLU CB C 13 28.798 0.002 . . . . . . . 125 E CB . 50217 1 191 . 1 . 1 52 52 GLU N N 15 118.765 0.038 . . . . . . . 125 E N . 50217 1 192 . 1 . 1 53 53 PHE H H 1 7.896 0.001 . . . . . . . 126 F H . 50217 1 193 . 1 . 1 53 53 PHE CA C 13 61.141 0.002 . . . . . . . 126 F CA . 50217 1 194 . 1 . 1 53 53 PHE CB C 13 38.183 0.000 . . . . . . . 126 F CB . 50217 1 195 . 1 . 1 53 53 PHE N N 15 121.110 0.018 . . . . . . . 126 F N . 50217 1 196 . 1 . 1 54 54 LEU H H 1 7.826 0.002 . . . . . . . 127 L H . 50217 1 197 . 1 . 1 54 54 LEU CA C 13 57.718 0.024 . . . . . . . 127 L CA . 50217 1 198 . 1 . 1 54 54 LEU CB C 13 42.213 0.032 . . . . . . . 127 L CB . 50217 1 199 . 1 . 1 54 54 LEU N N 15 118.043 0.032 . . . . . . . 127 L N . 50217 1 200 . 1 . 1 55 55 SER H H 1 7.796 0.002 . . . . . . . 128 S H . 50217 1 201 . 1 . 1 55 55 SER CA C 13 61.920 0.057 . . . . . . . 128 S CA . 50217 1 202 . 1 . 1 55 55 SER CB C 13 62.751 0.028 . . . . . . . 128 S CB . 50217 1 203 . 1 . 1 55 55 SER N N 15 112.514 0.048 . . . . . . . 128 S N . 50217 1 204 . 1 . 1 56 56 TYR H H 1 7.629 0.002 . . . . . . . 129 Y H . 50217 1 205 . 1 . 1 56 56 TYR CA C 13 59.274 0.008 . . . . . . . 129 Y CA . 50217 1 206 . 1 . 1 56 56 TYR CB C 13 38.025 0.002 . . . . . . . 129 Y CB . 50217 1 207 . 1 . 1 56 56 TYR N N 15 119.891 0.037 . . . . . . . 129 Y N . 50217 1 208 . 1 . 1 57 57 LYS H H 1 7.492 0.002 . . . . . . . 130 K H . 50217 1 209 . 1 . 1 57 57 LYS CA C 13 54.183 0.015 . . . . . . . 130 K CA . 50217 1 210 . 1 . 1 57 57 LYS CB C 13 32.342 0.006 . . . . . . . 130 K CB . 50217 1 211 . 1 . 1 57 57 LYS N N 15 117.854 0.029 . . . . . . . 130 K N . 50217 1 212 . 1 . 1 58 58 LYS H H 1 7.375 0.001 . . . . . . . 131 K H . 50217 1 213 . 1 . 1 58 58 LYS CA C 13 54.885 0.000 . . . . . . . 131 K CA . 50217 1 214 . 1 . 1 58 58 LYS CB C 13 30.069 0.000 . . . . . . . 131 K CB . 50217 1 215 . 1 . 1 58 58 LYS N N 15 120.406 0.012 . . . . . . . 131 K N . 50217 1 216 . 1 . 1 60 60 LYS H H 1 8.521 0.000 . . . . . . . 133 K H . 50217 1 217 . 1 . 1 60 60 LYS CA C 13 56.119 0.025 . . . . . . . 133 K CA . 50217 1 218 . 1 . 1 60 60 LYS CB C 13 33.018 0.010 . . . . . . . 133 K CB . 50217 1 219 . 1 . 1 60 60 LYS N N 15 124.659 0.030 . . . . . . . 133 K N . 50217 1 220 . 1 . 1 61 61 MET H H 1 10.264 0.002 . . . . . . . 134 M H . 50217 1 221 . 1 . 1 61 61 MET CA C 13 57.370 0.006 . . . . . . . 134 M CA . 50217 1 222 . 1 . 1 61 61 MET CB C 13 29.592 0.004 . . . . . . . 134 M CB . 50217 1 223 . 1 . 1 61 61 MET N N 15 115.000 0.019 . . . . . . . 134 M N . 50217 1 224 . 1 . 1 62 62 ARG H H 1 7.109 0.001 . . . . . . . 135 R H . 50217 1 225 . 1 . 1 62 62 ARG CA C 13 55.712 0.000 . . . . . . . 135 R CA . 50217 1 226 . 1 . 1 62 62 ARG CB C 13 35.368 0.000 . . . . . . . 135 R CB . 50217 1 227 . 1 . 1 62 62 ARG N N 15 117.268 0.034 . . . . . . . 135 R N . 50217 1 228 . 1 . 1 65 65 PHE H H 1 9.862 0.002 . . . . . . . 138 F H . 50217 1 229 . 1 . 1 65 65 PHE CA C 13 59.528 0.089 . . . . . . . 138 F CA . 50217 1 230 . 1 . 1 65 65 PHE CB C 13 40.641 0.005 . . . . . . . 138 F CB . 50217 1 231 . 1 . 1 65 65 PHE N N 15 122.428 0.015 . . . . . . . 138 F N . 50217 1 232 . 1 . 1 66 66 ILE H H 1 8.538 0.002 . . . . . . . 139 I H . 50217 1 233 . 1 . 1 66 66 ILE CA C 13 58.645 0.035 . . . . . . . 139 I CA . 50217 1 234 . 1 . 1 66 66 ILE CB C 13 41.624 0.001 . . . . . . . 139 I CB . 50217 1 235 . 1 . 1 66 66 ILE N N 15 110.660 0.014 . . . . . . . 139 I N . 50217 1 236 . 1 . 1 67 67 GLY H H 1 9.669 0.003 . . . . . . . 140 G H . 50217 1 237 . 1 . 1 67 67 GLY CA C 13 50.581 0.048 . . . . . . . 140 G CA . 50217 1 238 . 1 . 1 67 67 GLY N N 15 110.899 0.028 . . . . . . . 140 G N . 50217 1 239 . 1 . 1 68 68 LEU H H 1 8.168 0.001 . . . . . . . 141 L H . 50217 1 240 . 1 . 1 68 68 LEU CA C 13 54.199 0.000 . . . . . . . 141 L CA . 50217 1 241 . 1 . 1 68 68 LEU CB C 13 46.544 0.000 . . . . . . . 141 L CB . 50217 1 242 . 1 . 1 68 68 LEU N N 15 126.501 0.046 . . . . . . . 141 L N . 50217 1 243 . 1 . 1 70 70 ASP H H 1 8.309 0.002 . . . . . . . 143 D H . 50217 1 244 . 1 . 1 70 70 ASP CA C 13 59.190 0.000 . . . . . . . 143 D CA . 50217 1 245 . 1 . 1 70 70 ASP CB C 13 43.137 0.000 . . . . . . . 143 D CB . 50217 1 246 . 1 . 1 70 70 ASP N N 15 128.029 0.025 . . . . . . . 143 D N . 50217 1 247 . 1 . 1 75 75 GLY H H 1 8.748 0.001 . . . . . . . 148 G H . 50217 1 248 . 1 . 1 75 75 GLY CA C 13 45.282 0.052 . . . . . . . 148 G CA . 50217 1 249 . 1 . 1 75 75 GLY N N 15 111.937 0.037 . . . . . . . 148 G N . 50217 1 250 . 1 . 1 76 76 GLN H H 1 7.844 0.005 . . . . . . . 149 Q H . 50217 1 251 . 1 . 1 76 76 GLN CA C 13 52.574 0.000 . . . . . . . 149 Q CA . 50217 1 252 . 1 . 1 76 76 GLN CB C 13 30.177 0.000 . . . . . . . 149 Q CB . 50217 1 253 . 1 . 1 76 76 GLN N N 15 117.987 0.035 . . . . . . . 149 Q N . 50217 1 254 . 1 . 1 79 79 TRP H H 1 9.465 0.001 . . . . . . . 152 W H . 50217 1 255 . 1 . 1 79 79 TRP CA C 13 56.924 0.026 . . . . . . . 152 W CA . 50217 1 256 . 1 . 1 79 79 TRP CB C 13 32.271 0.037 . . . . . . . 152 W CB . 50217 1 257 . 1 . 1 79 79 TRP N N 15 127.052 0.020 . . . . . . . 152 W N . 50217 1 258 . 1 . 1 80 80 VAL H H 1 8.810 0.001 . . . . . . . 153 V H . 50217 1 259 . 1 . 1 80 80 VAL CA C 13 64.161 0.002 . . . . . . . 153 V CA . 50217 1 260 . 1 . 1 80 80 VAL CB C 13 32.165 0.000 . . . . . . . 153 V CB . 50217 1 261 . 1 . 1 80 80 VAL N N 15 114.367 0.007 . . . . . . . 153 V N . 50217 1 262 . 1 . 1 81 81 ASP H H 1 7.398 0.004 . . . . . . . 154 D H . 50217 1 263 . 1 . 1 81 81 ASP CA C 13 53.099 0.024 . . . . . . . 154 D CA . 50217 1 264 . 1 . 1 81 81 ASP CB C 13 40.395 0.033 . . . . . . . 154 D CB . 50217 1 265 . 1 . 1 81 81 ASP N N 15 118.217 0.027 . . . . . . . 154 D N . 50217 1 266 . 1 . 1 82 82 GLY H H 1 8.479 0.002 . . . . . . . 155 G H . 50217 1 267 . 1 . 1 82 82 GLY CA C 13 45.060 0.016 . . . . . . . 155 G CA . 50217 1 268 . 1 . 1 82 82 GLY N N 15 108.183 0.091 . . . . . . . 155 G N . 50217 1 269 . 1 . 1 83 83 THR H H 1 8.078 0.001 . . . . . . . 156 T H . 50217 1 270 . 1 . 1 83 83 THR CA C 13 60.835 0.000 . . . . . . . 156 T CA . 50217 1 271 . 1 . 1 83 83 THR CB C 13 69.423 0.000 . . . . . . . 156 T CB . 50217 1 272 . 1 . 1 83 83 THR N N 15 116.102 0.044 . . . . . . . 156 T N . 50217 1 273 . 1 . 1 85 85 LEU H H 1 7.818 0.000 . . . . . . . 158 L H . 50217 1 274 . 1 . 1 85 85 LEU CA C 13 55.474 0.002 . . . . . . . 158 L CA . 50217 1 275 . 1 . 1 85 85 LEU CB C 13 43.106 0.065 . . . . . . . 158 L CB . 50217 1 276 . 1 . 1 85 85 LEU N N 15 121.639 0.028 . . . . . . . 158 L N . 50217 1 277 . 1 . 1 86 86 THR H H 1 8.852 0.001 . . . . . . . 159 T H . 50217 1 278 . 1 . 1 86 86 THR CA C 13 60.266 0.021 . . . . . . . 159 T CA . 50217 1 279 . 1 . 1 86 86 THR CB C 13 70.835 0.005 . . . . . . . 159 T CB . 50217 1 280 . 1 . 1 86 86 THR N N 15 121.700 0.024 . . . . . . . 159 T N . 50217 1 281 . 1 . 1 87 87 LYS H H 1 8.926 0.002 . . . . . . . 160 K H . 50217 1 282 . 1 . 1 87 87 LYS CA C 13 59.951 0.001 . . . . . . . 160 K CA . 50217 1 283 . 1 . 1 87 87 LYS CB C 13 32.220 0.003 . . . . . . . 160 K CB . 50217 1 284 . 1 . 1 87 87 LYS N N 15 125.837 0.012 . . . . . . . 160 K N . 50217 1 285 . 1 . 1 88 88 SER H H 1 8.319 0.001 . . . . . . . 161 S H . 50217 1 286 . 1 . 1 88 88 SER CA C 13 60.505 0.086 . . . . . . . 161 S CA . 50217 1 287 . 1 . 1 88 88 SER CB C 13 62.778 0.002 . . . . . . . 161 S CB . 50217 1 288 . 1 . 1 88 88 SER N N 15 112.069 0.004 . . . . . . . 161 S N . 50217 1 289 . 1 . 1 89 89 LEU H H 1 7.085 0.003 . . . . . . . 162 L H . 50217 1 290 . 1 . 1 89 89 LEU CA C 13 52.876 0.033 . . . . . . . 162 L CA . 50217 1 291 . 1 . 1 89 89 LEU CB C 13 41.728 0.001 . . . . . . . 162 L CB . 50217 1 292 . 1 . 1 89 89 LEU N N 15 122.863 0.028 . . . . . . . 162 L N . 50217 1 293 . 1 . 1 90 90 SER H H 1 6.173 0.001 . . . . . . . 163 S H . 50217 1 294 . 1 . 1 90 90 SER CA C 13 56.679 0.000 . . . . . . . 163 S CA . 50217 1 295 . 1 . 1 90 90 SER CB C 13 65.093 0.000 . . . . . . . 163 S CB . 50217 1 296 . 1 . 1 90 90 SER N N 15 111.024 0.021 . . . . . . . 163 S N . 50217 1 297 . 1 . 1 92 92 TRP H H 1 6.364 0.001 . . . . . . . 165 W H . 50217 1 298 . 1 . 1 92 92 TRP CA C 13 57.222 0.039 . . . . . . . 165 W CA . 50217 1 299 . 1 . 1 92 92 TRP CB C 13 30.915 0.002 . . . . . . . 165 W CB . 50217 1 300 . 1 . 1 92 92 TRP N N 15 118.274 0.007 . . . . . . . 165 W N . 50217 1 301 . 1 . 1 93 93 ASP H H 1 9.456 0.001 . . . . . . . 166 D H . 50217 1 302 . 1 . 1 93 93 ASP CA C 13 52.175 0.072 . . . . . . . 166 D CA . 50217 1 303 . 1 . 1 93 93 ASP CB C 13 40.649 0.032 . . . . . . . 166 D CB . 50217 1 304 . 1 . 1 93 93 ASP N N 15 122.092 0.034 . . . . . . . 166 D N . 50217 1 305 . 1 . 1 94 94 VAL H H 1 9.595 0.003 . . . . . . . 167 V H . 50217 1 306 . 1 . 1 94 94 VAL CA C 13 64.828 0.044 . . . . . . . 167 V CA . 50217 1 307 . 1 . 1 94 94 VAL CB C 13 31.774 0.004 . . . . . . . 167 V CB . 50217 1 308 . 1 . 1 94 94 VAL N N 15 123.411 0.025 . . . . . . . 167 V N . 50217 1 309 . 1 . 1 95 95 GLY H H 1 8.813 0.001 . . . . . . . 168 G H . 50217 1 310 . 1 . 1 95 95 GLY CA C 13 45.394 0.047 . . . . . . . 168 G Ca . 50217 1 311 . 1 . 1 95 95 GLY N N 15 115.564 0.029 . . . . . . . 168 G N . 50217 1 312 . 1 . 1 96 96 GLU H H 1 7.801 0.000 . . . . . . . 169 E H . 50217 1 313 . 1 . 1 96 96 GLU CA C 13 57.586 0.000 . . . . . . . 169 E CA . 50217 1 314 . 1 . 1 96 96 GLU CB C 13 33.742 0.000 . . . . . . . 169 E CB . 50217 1 315 . 1 . 1 96 96 GLU N N 15 125.656 0.010 . . . . . . . 169 E N . 50217 1 316 . 1 . 1 109 109 MET H H 1 9.092 0.002 . . . . . . . 182 M H . 50217 1 317 . 1 . 1 109 109 MET CA C 13 55.667 0.013 . . . . . . . 182 M CA . 50217 1 318 . 1 . 1 109 109 MET CB C 13 37.062 0.005 . . . . . . . 182 M CB . 50217 1 319 . 1 . 1 109 109 MET N N 15 115.977 0.013 . . . . . . . 182 M N . 50217 1 320 . 1 . 1 110 110 ARG H H 1 8.943 0.002 . . . . . . . 183 R H . 50217 1 321 . 1 . 1 110 110 ARG CA C 13 53.124 0.008 . . . . . . . 183 R CA . 50217 1 322 . 1 . 1 110 110 ARG CB C 13 34.291 0.021 . . . . . . . 183 R CB . 50217 1 323 . 1 . 1 110 110 ARG N N 15 123.819 0.034 . . . . . . . 183 R N . 50217 1 324 . 1 . 1 111 111 ASP H H 1 8.721 0.001 . . . . . . . 184 D H . 50217 1 325 . 1 . 1 111 111 ASP CA C 13 55.618 0.005 . . . . . . . 184 D CA . 50217 1 326 . 1 . 1 111 111 ASP CB C 13 40.557 0.004 . . . . . . . 184 D CB . 50217 1 327 . 1 . 1 111 111 ASP N N 15 119.507 0.012 . . . . . . . 184 D N . 50217 1 328 . 1 . 1 112 112 SER H H 1 8.077 0.001 . . . . . . . 185 S H . 50217 1 329 . 1 . 1 112 112 SER CA C 13 56.832 0.018 . . . . . . . 185 S CA . 50217 1 330 . 1 . 1 112 112 SER CB C 13 65.993 0.007 . . . . . . . 185 S CB . 50217 1 331 . 1 . 1 112 112 SER N N 15 115.510 0.021 . . . . . . . 185 S N . 50217 1 332 . 1 . 1 113 113 SER H H 1 8.833 0.001 . . . . . . . 186 S H . 50217 1 333 . 1 . 1 113 113 SER CA C 13 59.441 0.002 . . . . . . . 186 S CA . 50217 1 334 . 1 . 1 113 113 SER CB C 13 63.505 0.002 . . . . . . . 186 S CB . 50217 1 335 . 1 . 1 113 113 SER N N 15 116.850 0.009 . . . . . . . 186 S N . 50217 1 336 . 1 . 1 114 114 ASN H H 1 8.300 0.001 . . . . . . . 187 N H . 50217 1 337 . 1 . 1 114 114 ASN CA C 13 49.721 0.000 . . . . . . . 187 N CA . 50217 1 338 . 1 . 1 114 114 ASN CB C 13 40.824 0.000 . . . . . . . 187 N CB . 50217 1 339 . 1 . 1 114 114 ASN N N 15 120.207 0.002 . . . . . . . 187 N N . 50217 1 340 . 1 . 1 116 116 ARG H H 1 7.926 0.001 . . . . . . . 189 R H . 50217 1 341 . 1 . 1 116 116 ARG CA C 13 55.358 0.007 . . . . . . . 189 R CA . 50217 1 342 . 1 . 1 116 116 ARG CB C 13 30.255 0.025 . . . . . . . 189 R CB . 50217 1 343 . 1 . 1 116 116 ARG N N 15 114.415 0.040 . . . . . . . 189 R N . 50217 1 344 . 1 . 1 117 117 GLN H H 1 7.671 0.001 . . . . . . . 190 Q H . 50217 1 345 . 1 . 1 117 117 GLN CA C 13 54.008 0.039 . . . . . . . 190 Q CA . 50217 1 346 . 1 . 1 117 117 GLN CB C 13 31.927 0.003 . . . . . . . 190 Q CB . 50217 1 347 . 1 . 1 117 117 GLN N N 15 120.855 0.036 . . . . . . . 190 Q N . 50217 1 348 . 1 . 1 118 118 ASN H H 1 7.462 0.001 . . . . . . . 191 N H . 50217 1 349 . 1 . 1 118 118 ASN CA C 13 53.385 0.011 . . . . . . . 191 N CA . 50217 1 350 . 1 . 1 118 118 ASN CB C 13 38.586 0.001 . . . . . . . 191 N CB . 50217 1 351 . 1 . 1 118 118 ASN N N 15 117.318 0.008 . . . . . . . 191 N N . 50217 1 352 . 1 . 1 119 119 TRP H H 1 8.319 0.001 . . . . . . . 192 W H . 50217 1 353 . 1 . 1 119 119 TRP CA C 13 53.961 0.000 . . . . . . . 192 W CA . 50217 1 354 . 1 . 1 119 119 TRP CB C 13 31.307 0.000 . . . . . . . 192 W CB . 50217 1 355 . 1 . 1 119 119 TRP N N 15 118.216 0.000 . . . . . . . 192 W N . 50217 1 356 . 1 . 1 126 126 LEU H H 1 7.423 0.002 . . . . . . . 199 L H . 50217 1 357 . 1 . 1 126 126 LEU CA C 13 54.987 0.001 . . . . . . . 199 L CA . 50217 1 358 . 1 . 1 126 126 LEU CB C 13 43.407 0.032 . . . . . . . 199 L CB . 50217 1 359 . 1 . 1 126 126 LEU N N 15 122.063 0.022 . . . . . . . 199 L N . 50217 1 360 . 1 . 1 127 127 ASN H H 1 7.721 0.001 . . . . . . . 200 N H . 50217 1 361 . 1 . 1 127 127 ASN CA C 13 52.777 0.013 . . . . . . . 200 N CA . 50217 1 362 . 1 . 1 127 127 ASN CB C 13 38.459 0.000 . . . . . . . 200 N CB . 50217 1 363 . 1 . 1 127 127 ASN N N 15 113.602 0.000 . . . . . . . 200 N N . 50217 1 364 . 1 . 1 128 128 TYR H H 1 7.670 0.002 . . . . . . . 201 Y H . 50217 1 365 . 1 . 1 128 128 TYR CA C 13 57.660 0.007 . . . . . . . 201 Y CA . 50217 1 366 . 1 . 1 128 128 TYR CB C 13 40.252 0.004 . . . . . . . 201 Y CB . 50217 1 367 . 1 . 1 128 128 TYR N N 15 121.933 0.019 . . . . . . . 201 Y N . 50217 1 368 . 1 . 1 129 129 PHE H H 1 7.343 0.002 . . . . . . . 202 F H . 50217 1 369 . 1 . 1 129 129 PHE CA C 13 58.962 0.009 . . . . . . . 202 F CA . 50217 1 370 . 1 . 1 129 129 PHE CB C 13 38.769 0.025 . . . . . . . 202 F CB . 50217 1 371 . 1 . 1 129 129 PHE N N 15 119.215 0.059 . . . . . . . 202 F N . 50217 1 372 . 1 . 1 130 130 ARG H H 1 9.142 0.002 . . . . . . . 203 R H . 50217 1 373 . 1 . 1 130 130 ARG CA C 13 56.279 0.033 . . . . . . . 203 R CA . 50217 1 374 . 1 . 1 130 130 ARG CB C 13 30.989 0.012 . . . . . . . 203 R CB . 50217 1 375 . 1 . 1 130 130 ARG N N 15 114.180 0.025 . . . . . . . 203 R N . 50217 1 376 . 1 . 1 131 131 ILE H H 1 7.622 0.002 . . . . . . . 204 I H . 50217 1 377 . 1 . 1 131 131 ILE CA C 13 59.332 0.000 . . . . . . . 204 I CA . 50217 1 378 . 1 . 1 131 131 ILE CB C 13 39.793 0.001 . . . . . . . 204 I CB . 50217 1 379 . 1 . 1 131 131 ILE N N 15 120.400 0.030 . . . . . . . 204 I N . 50217 1 380 . 1 . 1 132 132 CYS H H 1 9.051 0.001 . . . . . . . 205 C H . 50217 1 381 . 1 . 1 132 132 CYS CA C 13 50.984 0.030 . . . . . . . 205 C CA . 50217 1 382 . 1 . 1 132 132 CYS CB C 13 38.792 0.002 . . . . . . . 205 C CB . 50217 1 383 . 1 . 1 132 132 CYS N N 15 122.331 0.012 . . . . . . . 205 C N . 50217 1 384 . 1 . 1 133 133 GLU H H 1 9.465 0.002 . . . . . . . 206 E H . 50217 1 385 . 1 . 1 133 133 GLU CA C 13 54.471 0.046 . . . . . . . 206 E CA . 50217 1 386 . 1 . 1 133 133 GLU CB C 13 34.750 0.018 . . . . . . . 206 E CB . 50217 1 387 . 1 . 1 133 133 GLU N N 15 123.737 0.043 . . . . . . . 206 E N . 50217 1 388 . 1 . 1 134 134 MET H H 1 8.999 0.003 . . . . . . . 207 M H . 50217 1 389 . 1 . 1 134 134 MET CA C 13 54.088 0.042 . . . . . . . 207 M CA . 50217 1 390 . 1 . 1 134 134 MET CB C 13 37.396 0.017 . . . . . . . 207 M CB . 50217 1 391 . 1 . 1 134 134 MET N N 15 123.498 0.030 . . . . . . . 207 M N . 50217 1 392 . 1 . 1 135 135 VAL H H 1 8.445 0.002 . . . . . . . 208 V H . 50217 1 393 . 1 . 1 135 135 VAL CA C 13 63.403 0.023 . . . . . . . 208 V CA . 50217 1 394 . 1 . 1 135 135 VAL CB C 13 32.286 0.006 . . . . . . . 208 V CB . 50217 1 395 . 1 . 1 135 135 VAL N N 15 121.936 0.051 . . . . . . . 208 V N . 50217 1 396 . 1 . 1 136 136 GLY H H 1 8.391 0.001 . . . . . . . 209 G H . 50217 1 397 . 1 . 1 136 136 GLY CA C 13 46.112 0.015 . . . . . . . 209 G CA . 50217 1 398 . 1 . 1 136 136 GLY N N 15 112.066 0.017 . . . . . . . 209 G N . 50217 1 399 . 1 . 1 137 137 ILE H H 1 7.947 0.000 . . . . . . . 210 I H . 50217 1 400 . 1 . 1 137 137 ILE CA C 13 60.600 0.009 . . . . . . . 210 I CA . 50217 1 401 . 1 . 1 137 137 ILE CB C 13 39.400 0.029 . . . . . . . 210 I CB . 50217 1 402 . 1 . 1 137 137 ILE N N 15 119.263 0.011 . . . . . . . 210 I N . 50217 1 403 . 1 . 1 138 138 ASN H H 1 8.459 0.000 . . . . . . . 211 N H . 50217 1 404 . 1 . 1 138 138 ASN CA C 13 50.925 0.000 . . . . . . . 211 N CA . 50217 1 405 . 1 . 1 138 138 ASN CB C 13 38.646 0.000 . . . . . . . 211 N CB . 50217 1 406 . 1 . 1 138 138 ASN N N 15 123.665 0.008 . . . . . . . 211 N N . 50217 1 407 . 1 . 1 140 140 LEU H H 1 8.092 0.000 . . . . . . . 213 L H . 50217 1 408 . 1 . 1 140 140 LEU CA C 13 55.377 0.000 . . . . . . . 213 L CA . 50217 1 409 . 1 . 1 140 140 LEU CB C 13 41.913 0.006 . . . . . . . 213 L CB . 50217 1 410 . 1 . 1 140 140 LEU N N 15 119.965 0.007 . . . . . . . 213 L N . 50217 1 411 . 1 . 1 141 141 ASN H H 1 8.104 0.001 . . . . . . . 214 N H . 50217 1 412 . 1 . 1 141 141 ASN CA C 13 53.173 0.003 . . . . . . . 214 N CA . 50217 1 413 . 1 . 1 141 141 ASN CB C 13 38.776 0.004 . . . . . . . 214 N CB . 50217 1 414 . 1 . 1 141 141 ASN N N 15 118.707 0.035 . . . . . . . 214 N N . 50217 1 415 . 1 . 1 142 142 LYS H H 1 8.228 0.000 . . . . . . . 215 K H . 50217 1 416 . 1 . 1 142 142 LYS CA C 13 56.648 0.046 . . . . . . . 215 K CA . 50217 1 417 . 1 . 1 142 142 LYS CB C 13 32.738 0.014 . . . . . . . 215 K CB . 50217 1 418 . 1 . 1 142 142 LYS N N 15 121.710 0.013 . . . . . . . 215 K N . 50217 1 419 . 1 . 1 143 143 GLY H H 1 8.383 0.000 . . . . . . . 216 G H . 50217 1 420 . 1 . 1 143 143 GLY CA C 13 45.281 0.016 . . . . . . . 216 G CA . 50217 1 421 . 1 . 1 143 143 GLY N N 15 109.566 0.010 . . . . . . . 216 G N . 50217 1 422 . 1 . 1 144 144 LYS H H 1 8.121 0.000 . . . . . . . 217 K H . 50217 1 423 . 1 . 1 144 144 LYS CA C 13 56.225 0.025 . . . . . . . 217 K CA . 50217 1 424 . 1 . 1 144 144 LYS CB C 13 33.312 0.005 . . . . . . . 217 K CB . 50217 1 425 . 1 . 1 144 144 LYS N N 15 120.775 0.003 . . . . . . . 217 K N . 50217 1 426 . 1 . 1 145 145 SER H H 1 8.353 0.000 . . . . . . . 218 S H . 50217 1 427 . 1 . 1 145 145 SER CA C 13 58.412 0.015 . . . . . . . 218 S CA . 50217 1 428 . 1 . 1 145 145 SER CB C 13 63.981 0.001 . . . . . . . 218 S CB . 50217 1 429 . 1 . 1 145 145 SER N N 15 117.726 0.003 . . . . . . . 218 S N . 50217 1 430 . 1 . 1 146 146 LEU H H 1 7.943 0.001 . . . . . . . 219 L H . 50217 1 431 . 1 . 1 146 146 LEU CA C 13 56.824 0.000 . . . . . . . 219 L CA . 50217 1 432 . 1 . 1 146 146 LEU CB C 13 43.364 0.000 . . . . . . . 219 L CB . 50217 1 433 . 1 . 1 146 146 LEU N N 15 129.438 0.004 . . . . . . . 219 L N . 50217 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50217 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 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 $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' . . . 50217 2 2 '3D CBCA(CO)NH' . . . 50217 2 3 '3D HNCACB' . . . 50217 2 4 '3D HN(CO)CA' . . . 50217 2 5 '3D HNCO' . . . 50217 2 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 . . 50217 2 2 $software_2 . . 50217 2 3 $software_3 . . 50217 2 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 22 22 SER H H 1 8.985 0.001 . . . . . . . 95 S H . 50217 2 2 . 1 . 1 22 22 SER CA C 13 59.947 0.000 . . . . . . . 95 S CA . 50217 2 3 . 1 . 1 22 22 SER CB C 13 65.382 0.000 . . . . . . . 95 S CB . 50217 2 4 . 1 . 1 22 22 SER N N 15 119.721 0.031 . . . . . . . 95 S N . 50217 2 5 . 1 . 1 23 23 THR H H 1 8.970 0.003 . . . . . . . 96 T H . 50217 2 6 . 1 . 1 23 23 THR CA C 13 69.312 0.000 . . . . . . . 96 T CA . 50217 2 7 . 1 . 1 23 23 THR CB C 13 61.244 0.000 . . . . . . . 96 T CB . 50217 2 8 . 1 . 1 23 23 THR N N 15 124.895 9.549 . . . . . . . 96 T N . 50217 2 9 . 1 . 1 24 24 ASP H H 1 8.180 0.000 . . . . . . . 97 D H . 50217 2 10 . 1 . 1 24 24 ASP CA C 13 51.248 0.000 . . . . . . . 97 D CA . 50217 2 11 . 1 . 1 24 24 ASP CB C 13 43.263 0.000 . . . . . . . 97 D CB . 50217 2 12 . 1 . 1 24 24 ASP N N 15 119.950 0.000 . . . . . . . 97 D N . 50217 2 13 . 1 . 1 25 25 THR H H 1 8.161 0.001 . . . . . . . 98 T H . 50217 2 14 . 1 . 1 25 25 THR CA C 13 58.378 0.000 . . . . . . . 98 T CA . 50217 2 15 . 1 . 1 25 25 THR CB C 13 71.068 0.000 . . . . . . . 98 T CB . 50217 2 16 . 1 . 1 25 25 THR N N 15 110.110 0.000 . . . . . . . 98 T N . 50217 2 17 . 1 . 1 27 27 SER H H 1 7.864 0.001 . . . . . . . 100 S H . 50217 2 18 . 1 . 1 27 27 SER CA C 13 57.754 0.000 . . . . . . . 100 S CA . 50217 2 19 . 1 . 1 27 27 SER CB C 13 65.672 0.000 . . . . . . . 100 S CB . 50217 2 20 . 1 . 1 27 27 SER N N 15 115.115 0.023 . . . . . . . 100 S N . 50217 2 21 . 1 . 1 29 29 ALA H H 1 9.216 0.001 . . . . . . . 102 A H . 50217 2 22 . 1 . 1 29 29 ALA CA C 13 55.711 0.000 . . . . . . . 102 A Ca . 50217 2 23 . 1 . 1 29 29 ALA CB C 13 18.403 0.000 . . . . . . . 102 A CB . 50217 2 24 . 1 . 1 29 29 ALA N N 15 119.184 0.079 . . . . . . . 102 A N . 50217 2 25 . 1 . 1 30 30 LEU H H 1 7.518 0.002 . . . . . . . 103 L H . 50217 2 26 . 1 . 1 30 30 LEU CA C 13 57.189 0.057 . . . . . . . 103 L CA . 50217 2 27 . 1 . 1 30 30 LEU CB C 13 41.341 0.003 . . . . . . . 103 L CB . 50217 2 28 . 1 . 1 30 30 LEU N N 15 117.138 0.036 . . . . . . . 103 L N . 50217 2 29 . 1 . 1 31 31 SER H H 1 8.704 0.001 . . . . . . . 104 S H . 50217 2 30 . 1 . 1 31 31 SER CA C 13 63.594 0.028 . . . . . . . 104 S CA . 50217 2 31 . 1 . 1 31 31 SER CB C 13 62.019 0.004 . . . . . . . 104 S CB . 50217 2 32 . 1 . 1 31 31 SER N N 15 121.926 0.035 . . . . . . . 104 S N . 50217 2 33 . 1 . 1 32 32 LEU H H 1 8.353 0.001 . . . . . . . 105 L H . 50217 2 34 . 1 . 1 32 32 LEU CA C 13 59.148 0.092 . . . . . . . 105 L CA . 50217 2 35 . 1 . 1 32 32 LEU CB C 13 42.284 0.014 . . . . . . . 105 L CB . 50217 2 36 . 1 . 1 32 32 LEU N N 15 125.494 0.034 . . . . . . . 105 L N . 50217 2 37 . 1 . 1 33 33 LYS H H 1 7.307 0.003 . . . . . . . 106 K H . 50217 2 38 . 1 . 1 33 33 LYS CA C 13 58.936 0.021 . . . . . . . 106 K CA . 50217 2 39 . 1 . 1 33 33 LYS CB C 13 32.750 0.071 . . . . . . . 106 K CB . 50217 2 40 . 1 . 1 33 33 LYS N N 15 118.364 0.013 . . . . . . . 106 K N . 50217 2 41 . 1 . 1 34 34 ASN H H 1 8.110 0.034 . . . . . . . 107 N H . 50217 2 42 . 1 . 1 34 34 ASN CA C 13 57.675 0.026 . . . . . . . 107 N CA . 50217 2 43 . 1 . 1 34 34 ASN CB C 13 40.288 0.086 . . . . . . . 107 N CB . 50217 2 44 . 1 . 1 34 34 ASN N N 15 118.835 0.223 . . . . . . . 107 N N . 50217 2 45 . 1 . 1 35 35 CYS H H 1 8.393 0.002 . . . . . . . 108 C H . 50217 2 46 . 1 . 1 35 35 CYS CA C 13 56.531 0.014 . . . . . . . 108 C CA . 50217 2 47 . 1 . 1 35 35 CYS CB C 13 34.864 0.018 . . . . . . . 108 C CB . 50217 2 48 . 1 . 1 35 35 CYS N N 15 113.509 0.043 . . . . . . . 108 C N . 50217 2 49 . 1 . 1 36 36 SER H H 1 8.000 0.001 . . . . . . . 109 S H . 50217 2 50 . 1 . 1 36 36 SER CA C 13 61.566 0.000 . . . . . . . 109 S CA . 50217 2 51 . 1 . 1 36 36 SER CB C 13 62.751 0.000 . . . . . . . 109 S CB . 50217 2 52 . 1 . 1 36 36 SER N N 15 116.886 0.036 . . . . . . . 109 S N . 50217 2 53 . 1 . 1 37 37 ALA H H 1 8.287 0.003 . . . . . . . 110 A H . 50217 2 54 . 1 . 1 37 37 ALA CA C 13 54.684 0.055 . . . . . . . 110 A CA . 50217 2 55 . 1 . 1 37 37 ALA CB C 13 17.976 0.020 . . . . . . . 110 A CB . 50217 2 56 . 1 . 1 37 37 ALA N N 15 126.140 0.024 . . . . . . . 110 A N . 50217 2 57 . 1 . 1 38 38 MET H H 1 7.278 0.002 . . . . . . . 111 M H . 50217 2 58 . 1 . 1 38 38 MET CA C 13 55.573 0.007 . . . . . . . 111 M CA . 50217 2 59 . 1 . 1 38 38 MET CB C 13 33.733 0.002 . . . . . . . 111 M CB . 50217 2 60 . 1 . 1 38 38 MET N N 15 114.286 0.008 . . . . . . . 111 M N . 50217 2 61 . 1 . 1 40 40 ALA H H 1 7.920 0.000 . . . . . . . 113 A H . 50217 2 62 . 1 . 1 40 40 ALA CA C 13 49.948 0.000 . . . . . . . 113 A CA . 50217 2 63 . 1 . 1 40 40 ALA CB C 13 24.100 0.000 . . . . . . . 113 A CB . 50217 2 64 . 1 . 1 40 40 ALA N N 15 122.340 0.000 . . . . . . . 113 A N . 50217 2 65 . 1 . 1 41 41 HIS H H 1 8.220 0.001 . . . . . . . 114 H H . 50217 2 66 . 1 . 1 41 41 HIS CA C 13 53.066 0.017 . . . . . . . 114 H CA . 50217 2 67 . 1 . 1 41 41 HIS CB C 13 31.540 0.000 . . . . . . . 114 H CB . 50217 2 68 . 1 . 1 41 41 HIS N N 15 111.171 0.025 . . . . . . . 114 H N . 50217 2 69 . 1 . 1 42 42 LEU H H 1 9.153 0.001 . . . . . . . 115 L H . 50217 2 70 . 1 . 1 42 42 LEU CA C 13 57.026 0.000 . . . . . . . 115 L CA . 50217 2 71 . 1 . 1 42 42 LEU CB C 13 43.313 0.000 . . . . . . . 115 L CB . 50217 2 72 . 1 . 1 42 42 LEU N N 15 125.632 0.009 . . . . . . . 115 L N . 50217 2 73 . 1 . 1 82 82 GLY H H 1 8.518 0.001 . . . . . . . 155 G H . 50217 2 74 . 1 . 1 82 82 GLY CA C 13 45.025 0.000 . . . . . . . 155 G CA . 50217 2 75 . 1 . 1 82 82 GLY N N 15 108.274 0.000 . . . . . . . 155 G N . 50217 2 76 . 1 . 1 93 93 ASP H H 1 9.507 0.010 . . . . . . . 166 D H . 50217 2 77 . 1 . 1 93 93 ASP CA C 13 52.204 0.000 . . . . . . . 166 D CA . 50217 2 78 . 1 . 1 93 93 ASP CB C 13 40.718 0.000 . . . . . . . 166 D CB . 50217 2 79 . 1 . 1 93 93 ASP N N 15 122.150 0.029 . . . . . . . 166 D N . 50217 2 80 . 1 . 1 110 110 ARG H H 1 8.890 0.000 . . . . . . . 183 R H . 50217 2 81 . 1 . 1 110 110 ARG CA C 13 53.058 0.000 . . . . . . . 183 R CA . 50217 2 82 . 1 . 1 110 110 ARG CB C 13 34.362 0.000 . . . . . . . 183 R CB . 50217 2 83 . 1 . 1 110 110 ARG N N 15 123.892 0.025 . . . . . . . 183 R N . 50217 2 84 . 1 . 1 128 128 TYR H H 1 7.709 0.002 . . . . . . . 201 Y H . 50217 2 85 . 1 . 1 128 128 TYR CA C 13 57.757 0.000 . . . . . . . 201 Y CA . 50217 2 86 . 1 . 1 128 128 TYR CB C 13 40.921 0.000 . . . . . . . 201 Y CB . 50217 2 87 . 1 . 1 128 128 TYR N N 15 121.775 0.030 . . . . . . . 201 Y N . 50217 2 88 . 1 . 1 133 133 GLU H H 1 9.493 0.000 . . . . . . . 206 E H . 50217 2 89 . 1 . 1 133 133 GLU CA C 13 54.425 0.000 . . . . . . . 206 E CA . 50217 2 90 . 1 . 1 133 133 GLU CB C 13 34.882 0.000 . . . . . . . 206 E CB . 50217 2 91 . 1 . 1 133 133 GLU N N 15 123.739 0.000 . . . . . . . 206 E N . 50217 2 92 . 1 . 1 135 135 VAL H H 1 8.419 0.001 . . . . . . . 208 V H . 50217 2 93 . 1 . 1 135 135 VAL CA C 13 63.318 0.000 . . . . . . . 208 V CA . 50217 2 94 . 1 . 1 135 135 VAL CB C 13 32.270 0.000 . . . . . . . 208 V CB . 50217 2 95 . 1 . 1 135 135 VAL N N 15 121.546 0.000 . . . . . . . 208 V N . 50217 2 96 . 1 . 1 136 136 GLY H H 1 8.374 0.000 . . . . . . . 209 G H . 50217 2 97 . 1 . 1 136 136 GLY CA C 13 46.086 0.000 . . . . . . . 209 G CA . 50217 2 98 . 1 . 1 136 136 GLY N N 15 111.946 0.013 . . . . . . . 209 G N . 50217 2 99 . 1 . 1 143 143 GLY H H 1 8.393 0.000 . . . . . . . 216 G H . 50217 2 100 . 1 . 1 143 143 GLY CA C 13 45.336 0.000 . . . . . . . 216 G CA . 50217 2 101 . 1 . 1 143 143 GLY N N 15 110.175 0.000 . . . . . . . 216 G N . 50217 2 stop_ save_