################################### # 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 52735 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name crsl_asign_shifts _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' . . . 52735 1 2 '3D CBCACONH' . . . 52735 1 3 '3D HNCACB' . . . 52735 1 4 '3D HNCO' . . . 52735 1 5 '3D HNCA' . . . 52735 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 . . 52735 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 PRO C C 13 176.223 0.000 . . . . . . . 2 P C . 52735 1 2 . 1 . 1 2 2 PRO CA C 13 62.956 0.118 . . . . . . . 2 P CA . 52735 1 3 . 1 . 1 2 2 PRO CB C 13 34.295 0.000 . . . . . . . 2 P CB . 52735 1 4 . 1 . 1 2 2 PRO N N 15 124.496 0.000 . . . . . . . 2 P N . 52735 1 5 . 1 . 1 3 3 ALA H H 1 8.537 0.046 . . . . . . . 3 A H . 52735 1 6 . 1 . 1 3 3 ALA C C 13 177.439 0.031 . . . . . . . 3 A C . 52735 1 7 . 1 . 1 3 3 ALA CA C 13 52.657 0.119 . . . . . . . 3 A CA . 52735 1 8 . 1 . 1 3 3 ALA CB C 13 19.382 0.000 . . . . . . . 3 A CB . 52735 1 9 . 1 . 1 3 3 ALA N N 15 123.791 1.239 . . . . . . . 3 A N . 52735 1 10 . 1 . 1 4 4 LYS H H 1 8.445 0.004 . . . . . . . 4 K H . 52735 1 11 . 1 . 1 4 4 LYS C C 13 176.599 0.005 . . . . . . . 4 K C . 52735 1 12 . 1 . 1 4 4 LYS CA C 13 56.465 0.076 . . . . . . . 4 K CA . 52735 1 13 . 1 . 1 4 4 LYS CB C 13 33.085 0.034 . . . . . . . 4 K CB . 52735 1 14 . 1 . 1 4 4 LYS N N 15 121.265 0.082 . . . . . . . 4 K N . 52735 1 15 . 1 . 1 5 5 THR H H 1 8.147 0.002 . . . . . . . 5 T H . 52735 1 16 . 1 . 1 5 5 THR C C 13 173.965 0.003 . . . . . . . 5 T C . 52735 1 17 . 1 . 1 5 5 THR CA C 13 61.642 0.072 . . . . . . . 5 T CA . 52735 1 18 . 1 . 1 5 5 THR CB C 13 69.822 0.054 . . . . . . . 5 T CB . 52735 1 19 . 1 . 1 5 5 THR N N 15 115.171 0.083 . . . . . . . 5 T N . 52735 1 20 . 1 . 1 6 6 ASP H H 1 8.324 0.003 . . . . . . . 6 D H . 52735 1 21 . 1 . 1 6 6 ASP C C 13 174.749 0.000 . . . . . . . 6 D C . 52735 1 22 . 1 . 1 6 6 ASP CA C 13 52.382 0.032 . . . . . . . 6 D CA . 52735 1 23 . 1 . 1 6 6 ASP CB C 13 41.447 0.000 . . . . . . . 6 D CB . 52735 1 24 . 1 . 1 6 6 ASP N N 15 124.920 0.088 . . . . . . . 6 D N . 52735 1 25 . 1 . 1 7 7 PRO C C 13 176.964 0.000 . . . . . . . 7 P C . 52735 1 26 . 1 . 1 7 7 PRO CA C 13 63.704 0.038 . . . . . . . 7 P CA . 52735 1 27 . 1 . 1 7 7 PRO CB C 13 32.058 0.056 . . . . . . . 7 P CB . 52735 1 28 . 1 . 1 7 7 PRO N N 15 122.465 0.000 . . . . . . . 7 P N . 52735 1 29 . 1 . 1 8 8 ALA H H 1 8.416 0.002 . . . . . . . 8 A H . 52735 1 30 . 1 . 1 8 8 ALA C C 13 177.690 0.002 . . . . . . . 8 A C . 52735 1 31 . 1 . 1 8 8 ALA CA C 13 52.729 0.068 . . . . . . . 8 A CA . 52735 1 32 . 1 . 1 8 8 ALA CB C 13 19.139 0.067 . . . . . . . 8 A CB . 52735 1 33 . 1 . 1 8 8 ALA N N 15 122.577 0.085 . . . . . . . 8 A N . 52735 1 34 . 1 . 1 9 9 ASP H H 1 8.064 0.003 . . . . . . . 9 D H . 52735 1 35 . 1 . 1 9 9 ASP C C 13 176.291 0.005 . . . . . . . 9 D C . 52735 1 36 . 1 . 1 9 9 ASP CA C 13 54.276 0.015 . . . . . . . 9 D CA . 52735 1 37 . 1 . 1 9 9 ASP CB C 13 41.249 0.036 . . . . . . . 9 D CB . 52735 1 38 . 1 . 1 9 9 ASP N N 15 119.048 0.080 . . . . . . . 9 D N . 52735 1 39 . 1 . 1 10 10 LEU H H 1 8.111 0.060 . . . . . . . 10 L H . 52735 1 40 . 1 . 1 10 10 LEU C C 13 178.011 0.004 . . . . . . . 10 L C . 52735 1 41 . 1 . 1 10 10 LEU CA C 13 55.418 0.039 . . . . . . . 10 L CA . 52735 1 42 . 1 . 1 10 10 LEU CB C 13 42.221 0.027 . . . . . . . 10 L CB . 52735 1 43 . 1 . 1 10 10 LEU N N 15 121.575 3.853 . . . . . . . 10 L N . 52735 1 44 . 1 . 1 11 11 GLY H H 1 8.309 0.001 . . . . . . . 11 G H . 52735 1 45 . 1 . 1 11 11 GLY C C 13 173.809 0.004 . . . . . . . 11 G C . 52735 1 46 . 1 . 1 11 11 GLY CA C 13 45.324 0.037 . . . . . . . 11 G CA . 52735 1 47 . 1 . 1 11 11 GLY N N 15 108.712 0.076 . . . . . . . 11 G N . 52735 1 48 . 1 . 1 12 12 ASP H H 1 8.199 0.002 . . . . . . . 12 D H . 52735 1 49 . 1 . 1 12 12 ASP C C 13 176.046 0.000 . . . . . . . 12 D C . 52735 1 50 . 1 . 1 12 12 ASP CA C 13 54.234 0.010 . . . . . . . 12 D CA . 52735 1 51 . 1 . 1 12 12 ASP CB C 13 41.183 0.048 . . . . . . . 12 D CB . 52735 1 52 . 1 . 1 12 12 ASP N N 15 120.665 0.081 . . . . . . . 12 D N . 52735 1 53 . 1 . 1 13 13 VAL H H 1 7.979 0.001 . . . . . . . 13 V H . 52735 1 54 . 1 . 1 13 13 VAL C C 13 175.951 0.005 . . . . . . . 13 V C . 52735 1 55 . 1 . 1 13 13 VAL CA C 13 61.891 0.079 . . . . . . . 13 V CA . 52735 1 56 . 1 . 1 13 13 VAL CB C 13 33.020 0.074 . . . . . . . 13 V CB . 52735 1 57 . 1 . 1 13 13 VAL N N 15 119.575 0.074 . . . . . . . 13 V N . 52735 1 58 . 1 . 1 14 14 GLU H H 1 8.405 0.001 . . . . . . . 14 E H . 52735 1 59 . 1 . 1 14 14 GLU C C 13 174.430 0.000 . . . . . . . 14 E C . 52735 1 60 . 1 . 1 14 14 GLU CA C 13 54.369 0.016 . . . . . . . 14 E CA . 52735 1 61 . 1 . 1 14 14 GLU CB C 13 29.834 0.000 . . . . . . . 14 E CB . 52735 1 62 . 1 . 1 14 14 GLU N N 15 126.395 0.067 . . . . . . . 14 E N . 52735 1 63 . 1 . 1 15 15 PRO C C 13 175.985 0.000 . . . . . . . 15 P C . 52735 1 64 . 1 . 1 15 15 PRO CA C 13 62.437 0.044 . . . . . . . 15 P CA . 52735 1 65 . 1 . 1 15 15 PRO CB C 13 32.498 0.030 . . . . . . . 15 P CB . 52735 1 66 . 1 . 1 15 15 PRO N N 15 126.027 0.000 . . . . . . . 15 P N . 52735 1 67 . 1 . 1 16 16 LEU H H 1 8.241 0.003 . . . . . . . 16 L H . 52735 1 68 . 1 . 1 16 16 LEU C C 13 176.637 0.491 . . . . . . . 16 L C . 52735 1 69 . 1 . 1 16 16 LEU CA C 13 55.029 0.106 . . . . . . . 16 L CA . 52735 1 70 . 1 . 1 16 16 LEU CB C 13 42.390 0.061 . . . . . . . 16 L CB . 52735 1 71 . 1 . 1 16 16 LEU N N 15 126.150 0.087 . . . . . . . 16 L N . 52735 1 72 . 1 . 1 17 17 ALA H H 1 8.277 0.001 . . . . . . . 17 A H . 52735 1 73 . 1 . 1 17 17 ALA C C 13 177.335 0.008 . . . . . . . 17 A C . 52735 1 74 . 1 . 1 17 17 ALA CA C 13 52.556 0.083 . . . . . . . 17 A CA . 52735 1 75 . 1 . 1 17 17 ALA CB C 13 19.329 0.051 . . . . . . . 17 A CB . 52735 1 76 . 1 . 1 17 17 ALA N N 15 125.532 0.071 . . . . . . . 17 A N . 52735 1 77 . 1 . 1 18 18 ASP H H 1 8.225 0.001 . . . . . . . 18 D H . 52735 1 78 . 1 . 1 18 18 ASP C C 13 176.199 0.001 . . . . . . . 18 D C . 52735 1 79 . 1 . 1 18 18 ASP CA C 13 54.270 0.108 . . . . . . . 18 D CA . 52735 1 80 . 1 . 1 18 18 ASP CB C 13 41.219 0.052 . . . . . . . 18 D CB . 52735 1 81 . 1 . 1 18 18 ASP N N 15 119.609 0.072 . . . . . . . 18 D N . 52735 1 82 . 1 . 1 19 19 ASP H H 1 8.318 0.002 . . . . . . . 19 D H . 52735 1 83 . 1 . 1 19 19 ASP C C 13 177.141 0.001 . . . . . . . 19 D C . 52735 1 84 . 1 . 1 19 19 ASP CA C 13 54.462 0.021 . . . . . . . 19 D CA . 52735 1 85 . 1 . 1 19 19 ASP CB C 13 41.064 0.035 . . . . . . . 19 D CB . 52735 1 86 . 1 . 1 19 19 ASP N N 15 121.557 0.095 . . . . . . . 19 D N . 52735 1 87 . 1 . 1 20 20 THR H H 1 8.215 0.001 . . . . . . . 20 T H . 52735 1 88 . 1 . 1 20 20 THR C C 13 175.664 0.004 . . . . . . . 20 T C . 52735 1 89 . 1 . 1 20 20 THR CA C 13 63.632 0.056 . . . . . . . 20 T CA . 52735 1 90 . 1 . 1 20 20 THR CB C 13 69.331 0.050 . . . . . . . 20 T CB . 52735 1 91 . 1 . 1 20 20 THR N N 15 115.559 2.966 . . . . . . . 20 T N . 52735 1 92 . 1 . 1 21 21 ALA H H 1 8.193 0.059 . . . . . . . 21 A H . 52735 1 93 . 1 . 1 21 21 ALA C C 13 178.727 0.003 . . . . . . . 21 A C . 52735 1 94 . 1 . 1 21 21 ALA CA C 13 53.510 0.051 . . . . . . . 21 A CA . 52735 1 95 . 1 . 1 21 21 ALA CB C 13 18.855 0.102 . . . . . . . 21 A CB . 52735 1 96 . 1 . 1 21 21 ALA N N 15 124.741 1.763 . . . . . . . 21 A N . 52735 1 97 . 1 . 1 22 22 SER H H 1 8.074 0.023 . . . . . . . 22 S H . 52735 1 98 . 1 . 1 22 22 SER C C 13 175.513 0.032 . . . . . . . 22 S C . 52735 1 99 . 1 . 1 22 22 SER CA C 13 59.391 0.068 . . . . . . . 22 S CA . 52735 1 100 . 1 . 1 22 22 SER CB C 13 63.430 0.002 . . . . . . . 22 S CB . 52735 1 101 . 1 . 1 22 22 SER N N 15 114.797 2.068 . . . . . . . 22 S N . 52735 1 102 . 1 . 1 23 23 GLN H H 1 8.135 0.033 . . . . . . . 23 Q H . 52735 1 103 . 1 . 1 23 23 GLN C C 13 176.300 0.062 . . . . . . . 23 Q C . 52735 1 104 . 1 . 1 23 23 GLN CA C 13 56.629 0.030 . . . . . . . 23 Q CA . 52735 1 105 . 1 . 1 23 23 GLN CB C 13 28.870 0.014 . . . . . . . 23 Q CB . 52735 1 106 . 1 . 1 23 23 GLN N N 15 121.881 0.653 . . . . . . . 23 Q N . 52735 1 107 . 1 . 1 24 24 ALA H H 1 8.043 0.012 . . . . . . . 24 A H . 52735 1 108 . 1 . 1 24 24 ALA C C 13 178.011 0.004 . . . . . . . 24 A C . 52735 1 109 . 1 . 1 24 24 ALA CA C 13 53.075 0.025 . . . . . . . 24 A CA . 52735 1 110 . 1 . 1 24 24 ALA CB C 13 18.952 0.060 . . . . . . . 24 A CB . 52735 1 111 . 1 . 1 24 24 ALA N N 15 123.069 1.235 . . . . . . . 24 A N . 52735 1 112 . 1 . 1 25 25 ARG H H 1 8.003 0.003 . . . . . . . 25 R H . 52735 1 113 . 1 . 1 25 25 ARG C C 13 176.383 0.000 . . . . . . . 25 R C . 52735 1 114 . 1 . 1 25 25 ARG CA C 13 56.394 0.103 . . . . . . . 25 R CA . 52735 1 115 . 1 . 1 25 25 ARG CB C 13 30.542 0.161 . . . . . . . 25 R CB . 52735 1 116 . 1 . 1 25 25 ARG N N 15 119.059 0.095 . . . . . . . 25 R N . 52735 1 117 . 1 . 1 26 26 ARG H H 1 8.185 0.003 . . . . . . . 26 R H . 52735 1 118 . 1 . 1 26 26 ARG C C 13 175.091 0.000 . . . . . . . 26 R C . 52735 1 119 . 1 . 1 26 26 ARG CA C 13 56.394 0.027 . . . . . . . 26 R CA . 52735 1 120 . 1 . 1 26 26 ARG CB C 13 30.749 0.038 . . . . . . . 26 R CB . 52735 1 121 . 1 . 1 26 26 ARG N N 15 120.092 0.107 . . . . . . . 26 R N . 52735 1 122 . 1 . 1 27 27 VAL H H 1 8.121 0.004 . . . . . . . 27 V H . 52735 1 123 . 1 . 1 27 27 VAL C C 13 176.137 0.020 . . . . . . . 27 V C . 52735 1 124 . 1 . 1 27 27 VAL CA C 13 62.544 0.047 . . . . . . . 27 V CA . 52735 1 125 . 1 . 1 27 27 VAL CB C 13 32.667 0.036 . . . . . . . 27 V CB . 52735 1 126 . 1 . 1 27 27 VAL N N 15 122.187 0.617 . . . . . . . 27 V N . 52735 1 127 . 1 . 1 28 28 VAL H H 1 8.130 0.001 . . . . . . . 28 V H . 52735 1 128 . 1 . 1 28 28 VAL C C 13 175.713 0.001 . . . . . . . 28 V C . 52735 1 129 . 1 . 1 28 28 VAL CA C 13 62.281 0.041 . . . . . . . 28 V CA . 52735 1 130 . 1 . 1 28 28 VAL CB C 13 32.737 0.068 . . . . . . . 28 V CB . 52735 1 131 . 1 . 1 28 28 VAL N N 15 124.221 0.083 . . . . . . . 28 V N . 52735 1 132 . 1 . 1 29 29 ALA H H 1 8.278 0.002 . . . . . . . 29 A H . 52735 1 133 . 1 . 1 29 29 ALA C C 13 177.486 0.005 . . . . . . . 29 A C . 52735 1 134 . 1 . 1 29 29 ALA CA C 13 52.504 0.077 . . . . . . . 29 A CA . 52735 1 135 . 1 . 1 29 29 ALA CB C 13 19.349 0.011 . . . . . . . 29 A CB . 52735 1 136 . 1 . 1 29 29 ALA N N 15 127.711 0.099 . . . . . . . 29 A N . 52735 1 137 . 1 . 1 30 30 THR H H 1 7.938 0.003 . . . . . . . 30 T H . 52735 1 138 . 1 . 1 30 30 THR C C 13 173.989 0.008 . . . . . . . 30 T C . 52735 1 139 . 1 . 1 30 30 THR CA C 13 61.828 0.076 . . . . . . . 30 T CA . 52735 1 140 . 1 . 1 30 30 THR CB C 13 69.858 0.070 . . . . . . . 30 T CB . 52735 1 141 . 1 . 1 30 30 THR N N 15 113.307 0.083 . . . . . . . 30 T N . 52735 1 142 . 1 . 1 31 31 TYR H H 1 8.027 0.004 . . . . . . . 31 Y H . 52735 1 143 . 1 . 1 31 31 TYR C C 13 175.275 0.001 . . . . . . . 31 Y C . 52735 1 144 . 1 . 1 31 31 TYR CA C 13 57.517 0.069 . . . . . . . 31 Y CA . 52735 1 145 . 1 . 1 31 31 TYR CB C 13 39.024 0.050 . . . . . . . 31 Y CB . 52735 1 146 . 1 . 1 31 31 TYR N N 15 121.791 0.116 . . . . . . . 31 Y N . 52735 1 147 . 1 . 1 32 32 ALA H H 1 8.193 0.030 . . . . . . . 32 A H . 52735 1 148 . 1 . 1 32 32 ALA C C 13 177.669 0.002 . . . . . . . 32 A C . 52735 1 149 . 1 . 1 32 32 ALA CA C 13 52.605 0.276 . . . . . . . 32 A CA . 52735 1 150 . 1 . 1 32 32 ALA CB C 13 19.328 0.238 . . . . . . . 32 A CB . 52735 1 151 . 1 . 1 32 32 ALA N N 15 123.421 4.552 . . . . . . . 32 A N . 52735 1 152 . 1 . 1 33 33 THR H H 1 8.121 0.001 . . . . . . . 33 T H . 52735 1 153 . 1 . 1 33 33 THR C C 13 174.518 0.003 . . . . . . . 33 T C . 52735 1 154 . 1 . 1 33 33 THR CA C 13 61.888 0.057 . . . . . . . 33 T CA . 52735 1 155 . 1 . 1 33 33 THR CB C 13 69.961 0.063 . . . . . . . 33 T CB . 52735 1 156 . 1 . 1 33 33 THR N N 15 112.810 0.117 . . . . . . . 33 T N . 52735 1 157 . 1 . 1 34 34 ASP H H 1 8.300 0.003 . . . . . . . 34 D H . 52735 1 158 . 1 . 1 34 34 ASP C C 13 176.218 0.001 . . . . . . . 34 D C . 52735 1 159 . 1 . 1 34 34 ASP CA C 13 54.695 0.207 . . . . . . . 34 D CA . 52735 1 160 . 1 . 1 34 34 ASP CB C 13 41.130 0.034 . . . . . . . 34 D CB . 52735 1 161 . 1 . 1 34 34 ASP N N 15 122.222 0.176 . . . . . . . 34 D N . 52735 1 162 . 1 . 1 35 35 ALA H H 1 8.158 0.001 . . . . . . . 35 A H . 52735 1 163 . 1 . 1 35 35 ALA C C 13 178.127 0.001 . . . . . . . 35 A C . 52735 1 164 . 1 . 1 35 35 ALA CA C 13 53.085 0.270 . . . . . . . 35 A CA . 52735 1 165 . 1 . 1 35 35 ALA CB C 13 19.288 0.011 . . . . . . . 35 A CB . 52735 1 166 . 1 . 1 35 35 ALA N N 15 124.013 0.018 . . . . . . . 35 A N . 52735 1 167 . 1 . 1 36 36 ASP H H 1 8.223 0.002 . . . . . . . 36 D H . 52735 1 168 . 1 . 1 36 36 ASP C C 13 176.198 0.000 . . . . . . . 36 D C . 52735 1 169 . 1 . 1 36 36 ASP CA C 13 55.326 0.079 . . . . . . . 36 D CA . 52735 1 170 . 1 . 1 36 36 ASP CB C 13 41.149 0.084 . . . . . . . 36 D CB . 52735 1 171 . 1 . 1 36 36 ASP N N 15 119.568 0.090 . . . . . . . 36 D N . 52735 1 172 . 1 . 1 37 37 GLU H H 1 8.368 0.001 . . . . . . . 37 E H . 52735 1 173 . 1 . 1 37 37 GLU C C 13 177.275 0.006 . . . . . . . 37 E C . 52735 1 174 . 1 . 1 37 37 GLU CA C 13 58.003 0.041 . . . . . . . 37 E CA . 52735 1 175 . 1 . 1 37 37 GLU CB C 13 29.854 0.027 . . . . . . . 37 E CB . 52735 1 176 . 1 . 1 37 37 GLU N N 15 121.386 0.071 . . . . . . . 37 E N . 52735 1 177 . 1 . 1 38 38 CYS H H 1 8.242 0.003 . . . . . . . 38 C H . 52735 1 178 . 1 . 1 38 38 CYS C C 13 175.538 0.008 . . . . . . . 38 C C . 52735 1 179 . 1 . 1 38 38 CYS CA C 13 60.060 0.043 . . . . . . . 38 C CA . 52735 1 180 . 1 . 1 38 38 CYS CB C 13 27.329 0.036 . . . . . . . 38 C CB . 52735 1 181 . 1 . 1 38 38 CYS N N 15 118.815 0.096 . . . . . . . 38 C N . 52735 1 182 . 1 . 1 39 39 ARG H H 1 8.076 0.004 . . . . . . . 39 R H . 52735 1 183 . 1 . 1 39 39 ARG C C 13 177.066 0.003 . . . . . . . 39 R C . 52735 1 184 . 1 . 1 39 39 ARG CA C 13 57.371 0.064 . . . . . . . 39 R CA . 52735 1 185 . 1 . 1 39 39 ARG CB C 13 30.316 0.045 . . . . . . . 39 R CB . 52735 1 186 . 1 . 1 39 39 ARG N N 15 121.833 0.098 . . . . . . . 39 R N . 52735 1 187 . 1 . 1 40 40 MET H H 1 8.119 0.005 . . . . . . . 40 M H . 52735 1 188 . 1 . 1 40 40 MET C C 13 176.715 0.004 . . . . . . . 40 M C . 52735 1 189 . 1 . 1 40 40 MET CA C 13 56.607 0.045 . . . . . . . 40 M CA . 52735 1 190 . 1 . 1 40 40 MET CB C 13 32.382 0.119 . . . . . . . 40 M CB . 52735 1 191 . 1 . 1 40 40 MET N N 15 119.977 0.104 . . . . . . . 40 M N . 52735 1 192 . 1 . 1 41 41 PHE H H 1 8.096 0.002 . . . . . . . 41 F H . 52735 1 193 . 1 . 1 41 41 PHE C C 13 176.388 0.001 . . . . . . . 41 F C . 52735 1 194 . 1 . 1 41 41 PHE CA C 13 58.538 0.060 . . . . . . . 41 F CA . 52735 1 195 . 1 . 1 41 41 PHE CB C 13 39.082 0.039 . . . . . . . 41 F CB . 52735 1 196 . 1 . 1 41 41 PHE N N 15 120.347 0.092 . . . . . . . 41 F N . 52735 1 197 . 1 . 1 42 42 LEU H H 1 8.020 0.002 . . . . . . . 42 L H . 52735 1 198 . 1 . 1 42 42 LEU C C 13 178.004 0.002 . . . . . . . 42 L C . 52735 1 199 . 1 . 1 42 42 LEU CA C 13 56.297 0.144 . . . . . . . 42 L CA . 52735 1 200 . 1 . 1 42 42 LEU CB C 13 42.184 0.108 . . . . . . . 42 L CB . 52735 1 201 . 1 . 1 42 42 LEU N N 15 121.683 0.097 . . . . . . . 42 L N . 52735 1 202 . 1 . 1 43 43 SER H H 1 8.114 0.004 . . . . . . . 43 S H . 52735 1 203 . 1 . 1 43 43 SER C C 13 176.662 0.000 . . . . . . . 43 S C . 52735 1 204 . 1 . 1 43 43 SER CA C 13 59.203 0.052 . . . . . . . 43 S CA . 52735 1 205 . 1 . 1 43 43 SER CB C 13 63.513 0.011 . . . . . . . 43 S CB . 52735 1 206 . 1 . 1 43 43 SER N N 15 115.367 0.172 . . . . . . . 43 S N . 52735 1 207 . 1 . 1 44 44 MET H H 1 8.124 0.004 . . . . . . . 44 M H . 52735 1 208 . 1 . 1 44 44 MET C C 13 176.450 0.000 . . . . . . . 44 M C . 52735 1 209 . 1 . 1 44 44 MET CA C 13 56.147 0.195 . . . . . . . 44 M CA . 52735 1 210 . 1 . 1 44 44 MET CB C 13 31.913 0.809 . . . . . . . 44 M CB . 52735 1 211 . 1 . 1 44 44 MET N N 15 121.724 0.169 . . . . . . . 44 M N . 52735 1 212 . 1 . 1 45 45 LEU H H 1 7.910 0.005 . . . . . . . 45 L H . 52735 1 213 . 1 . 1 45 45 LEU C C 13 177.838 0.009 . . . . . . . 45 L C . 52735 1 214 . 1 . 1 45 45 LEU CA C 13 55.521 0.029 . . . . . . . 45 L CA . 52735 1 215 . 1 . 1 45 45 LEU CB C 13 42.389 0.049 . . . . . . . 45 L CB . 52735 1 216 . 1 . 1 45 45 LEU N N 15 121.419 0.088 . . . . . . . 45 L N . 52735 1 217 . 1 . 1 46 46 GLY H H 1 8.206 0.004 . . . . . . . 46 G H . 52735 1 218 . 1 . 1 46 46 GLY C C 13 173.971 0.009 . . . . . . . 46 G C . 52735 1 219 . 1 . 1 46 46 GLY CA C 13 45.427 0.031 . . . . . . . 46 G CA . 52735 1 220 . 1 . 1 46 46 GLY N N 15 109.058 0.135 . . . . . . . 46 G N . 52735 1 221 . 1 . 1 47 47 ILE H H 1 7.791 0.003 . . . . . . . 47 I H . 52735 1 222 . 1 . 1 47 47 ILE C C 13 176.281 0.001 . . . . . . . 47 I C . 52735 1 223 . 1 . 1 47 47 ILE CA C 13 60.990 0.052 . . . . . . . 47 I CA . 52735 1 224 . 1 . 1 47 47 ILE CB C 13 38.854 0.069 . . . . . . . 47 I CB . 52735 1 225 . 1 . 1 47 47 ILE N N 15 119.182 0.067 . . . . . . . 47 I N . 52735 1 226 . 1 . 1 48 48 GLY H H 1 8.271 0.002 . . . . . . . 48 G H . 52735 1 227 . 1 . 1 48 48 GLY C C 13 171.717 0.000 . . . . . . . 48 G C . 52735 1 228 . 1 . 1 48 48 GLY CA C 13 44.593 0.068 . . . . . . . 48 G CA . 52735 1 229 . 1 . 1 48 48 GLY N N 15 112.849 0.077 . . . . . . . 48 G N . 52735 1 230 . 1 . 1 49 49 PRO C C 13 177.188 0.000 . . . . . . . 49 P C . 52735 1 231 . 1 . 1 49 49 PRO CA C 13 62.993 0.120 . . . . . . . 49 P CA . 52735 1 232 . 1 . 1 49 49 PRO CB C 13 32.130 0.019 . . . . . . . 49 P CB . 52735 1 233 . 1 . 1 50 50 SER H H 1 8.410 0.002 . . . . . . . 50 S H . 52735 1 234 . 1 . 1 50 50 SER C C 13 174.693 0.000 . . . . . . . 50 S C . 52735 1 235 . 1 . 1 50 50 SER CA C 13 58.350 0.060 . . . . . . . 50 S CA . 52735 1 236 . 1 . 1 50 50 SER CB C 13 63.846 0.153 . . . . . . . 50 S CB . 52735 1 237 . 1 . 1 50 50 SER N N 15 116.301 0.084 . . . . . . . 50 S N . 52735 1 238 . 1 . 1 51 51 LYS H H 1 8.361 0.079 . . . . . . . 51 K H . 52735 1 239 . 1 . 1 51 51 LYS C C 13 176.688 0.000 . . . . . . . 51 K C . 52735 1 240 . 1 . 1 51 51 LYS CA C 13 56.485 0.114 . . . . . . . 51 K CA . 52735 1 241 . 1 . 1 51 51 LYS CB C 13 32.950 0.025 . . . . . . . 51 K CB . 52735 1 242 . 1 . 1 51 51 LYS N N 15 122.521 2.322 . . . . . . . 51 K N . 52735 1 243 . 1 . 1 52 52 THR H H 1 8.110 0.003 . . . . . . . 52 T H . 52735 1 244 . 1 . 1 52 52 THR C C 13 174.474 0.001 . . . . . . . 52 T C . 52735 1 245 . 1 . 1 52 52 THR CA C 13 62.150 0.059 . . . . . . . 52 T CA . 52735 1 246 . 1 . 1 52 52 THR CB C 13 69.675 0.072 . . . . . . . 52 T CB . 52735 1 247 . 1 . 1 52 52 THR N N 15 115.209 0.090 . . . . . . . 52 T N . 52735 1 248 . 1 . 1 53 53 GLU H H 1 8.328 0.056 . . . . . . . 53 E H . 52735 1 249 . 1 . 1 53 53 GLU C C 13 176.193 0.001 . . . . . . . 53 E C . 52735 1 250 . 1 . 1 53 53 GLU CA C 13 56.635 0.051 . . . . . . . 53 E CA . 52735 1 251 . 1 . 1 53 53 GLU CB C 13 30.566 0.108 . . . . . . . 53 E CB . 52735 1 252 . 1 . 1 53 53 GLU N N 15 123.650 0.542 . . . . . . . 53 E N . 52735 1 253 . 1 . 1 54 54 VAL H H 1 8.139 0.002 . . . . . . . 54 V H . 52735 1 254 . 1 . 1 54 54 VAL C C 13 175.985 0.000 . . . . . . . 54 V C . 52735 1 255 . 1 . 1 54 54 VAL CA C 13 62.463 0.043 . . . . . . . 54 V CA . 52735 1 256 . 1 . 1 54 54 VAL CB C 13 32.593 0.000 . . . . . . . 54 V CB . 52735 1 257 . 1 . 1 54 54 VAL N N 15 121.746 0.133 . . . . . . . 54 V N . 52735 1 258 . 1 . 1 55 55 LEU H H 1 8.263 0.000 . . . . . . . 55 L H . 52735 1 259 . 1 . 1 55 55 LEU C C 13 177.128 0.000 . . . . . . . 55 L C . 52735 1 260 . 1 . 1 55 55 LEU CA C 13 55.026 0.015 . . . . . . . 55 L CA . 52735 1 261 . 1 . 1 55 55 LEU CB C 13 42.374 0.026 . . . . . . . 55 L CB . 52735 1 262 . 1 . 1 55 55 LEU N N 15 121.500 0.000 . . . . . . . 55 L N . 52735 1 263 . 1 . 1 56 56 GLU H H 1 8.267 0.004 . . . . . . . 56 E H . 52735 1 264 . 1 . 1 56 56 GLU C C 13 176.080 0.000 . . . . . . . 56 E C . 52735 1 265 . 1 . 1 56 56 GLU CA C 13 56.581 0.012 . . . . . . . 56 E CA . 52735 1 266 . 1 . 1 56 56 GLU CB C 13 30.474 0.000 . . . . . . . 56 E CB . 52735 1 267 . 1 . 1 56 56 GLU N N 15 121.582 0.090 . . . . . . . 56 E N . 52735 1 stop_ save_