################################### # 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_A2JD _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_A2JD _Assigned_chem_shift_list.Entry_ID 50168 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name A2JD _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 2.66 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCA(CO)NH' . . . 50168 1 2 '3D HNCACB' . . . 50168 1 3 '3D HCACO' . . . 50168 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 ALA H H 1 8.222 0.024 . 1 . . . . . 2 ALA H . 50168 1 2 . 1 . 1 2 2 ALA C C 13 176.801 0.000 . 1 . . . . . 2 ALA C . 50168 1 3 . 1 . 1 2 2 ALA CA C 13 50.713 0.006 . 1 . . . . . 2 ALA CA . 50168 1 4 . 1 . 1 2 2 ALA CB C 13 17.509 0.000 . 1 . . . . . 2 ALA CB . 50168 1 5 . 1 . 1 2 2 ALA N N 15 125.338 1.025 . 1 . . . . . 2 ALA N . 50168 1 6 . 1 . 1 3 3 ASN H H 1 8.158 0.025 . 1 . . . . . 3 ASN H . 50168 1 7 . 1 . 1 3 3 ASN C C 13 174.665 0.000 . 1 . . . . . 3 ASN C . 50168 1 8 . 1 . 1 3 3 ASN CA C 13 51.173 0.075 . 1 . . . . . 3 ASN CA . 50168 1 9 . 1 . 1 3 3 ASN CB C 13 37.385 0.000 . 1 . . . . . 3 ASN CB . 50168 1 10 . 1 . 1 3 3 ASN N N 15 118.73 1.185 . 1 . . . . . 3 ASN N . 50168 1 11 . 1 . 1 4 4 VAL H H 1 7.707 0.020 . 1 . . . . . 4 VAL H . 50168 1 12 . 1 . 1 4 4 VAL C C 13 175.490 0.000 . 1 . . . . . 4 VAL C . 50168 1 13 . 1 . 1 4 4 VAL CA C 13 58.761 0.036 . 1 . . . . . 4 VAL CA . 50168 1 14 . 1 . 1 4 4 VAL CB C 13 31.275 0.000 . 1 . . . . . 4 VAL CB . 50168 1 15 . 1 . 1 4 4 VAL N N 15 116.053 0.924 . 1 . . . . . 4 VAL N . 50168 1 16 . 1 . 1 5 5 ALA H H 1 8.198 0.019 . 1 . . . . . 5 ALA H . 50168 1 17 . 1 . 1 5 5 ALA C C 13 178.093 0.000 . 1 . . . . . 5 ALA C . 50168 1 18 . 1 . 1 5 5 ALA CA C 13 52.878 0.012 . 1 . . . . . 5 ALA CA . 50168 1 19 . 1 . 1 5 5 ALA CB C 13 16.745 0.000 . 1 . . . . . 5 ALA CB . 50168 1 20 . 1 . 1 5 5 ALA N N 15 126.984 0.990 . 1 . . . . . 5 ALA N . 50168 1 21 . 1 . 1 6 6 ASP H H 1 8.979 0.022 . 1 . . . . . 6 ASP H . 50168 1 22 . 1 . 1 6 6 ASP C C 13 176.014 0.000 . 1 . . . . . 6 ASP C . 50168 1 23 . 1 . 1 6 6 ASP CA C 13 51.911 0.039 . 1 . . . . . 6 ASP CA . 50168 1 24 . 1 . 1 6 6 ASP CB C 13 42.410 0.000 . 1 . . . . . 6 ASP CB . 50168 1 25 . 1 . 1 6 6 ASP N N 15 118.601 1.119 . 1 . . . . . 6 ASP N . 50168 1 26 . 1 . 1 7 7 THR H H 1 8.528 0.026 . 1 . . . . . 7 THR H . 50168 1 27 . 1 . 1 7 7 THR C C 13 176.062 0.000 . 1 . . . . . 7 THR C . 50168 1 28 . 1 . 1 7 7 THR CA C 13 61.317 0.098 . 1 . . . . . 7 THR CA . 50168 1 29 . 1 . 1 7 7 THR CB C 13 67.026 0.000 . 1 . . . . . 7 THR CB . 50168 1 30 . 1 . 1 7 7 THR N N 15 114.411 1.232 . 1 . . . . . 7 THR N . 50168 1 31 . 1 . 1 8 8 LYS H H 1 8.351 0.020 . 1 . . . . . 8 LYS H . 50168 1 32 . 1 . 1 8 8 LYS C C 13 178.316 0.000 . 1 . . . . . 8 LYS C . 50168 1 33 . 1 . 1 8 8 LYS CA C 13 59.637 0.055 . 1 . . . . . 8 LYS CA . 50168 1 34 . 1 . 1 8 8 LYS CB C 13 31.108 0.000 . 1 . . . . . 8 LYS CB . 50168 1 35 . 1 . 1 8 8 LYS N N 15 124.902 1.065 . 1 . . . . . 8 LYS N . 50168 1 36 . 1 . 1 9 9 LEU H H 1 8.239 0.019 . 1 . . . . . 9 LEU H . 50168 1 37 . 1 . 1 9 9 LEU C C 13 177.787 0.000 . 1 . . . . . 9 LEU C . 50168 1 38 . 1 . 1 9 9 LEU CA C 13 56.518 0.000 . 1 . . . . . 9 LEU CA . 50168 1 39 . 1 . 1 9 9 LEU CB C 13 38.538 0.000 . 1 . . . . . 9 LEU CB . 50168 1 40 . 1 . 1 9 9 LEU N N 15 114.184 1.025 . 1 . . . . . 9 LEU N . 50168 1 41 . 1 . 1 10 10 TYR H H 1 6.676 0.011 . 1 . . . . . 10 TYR H . 50168 1 42 . 1 . 1 10 10 TYR C C 13 178.180 0.000 . 1 . . . . . 10 TYR C . 50168 1 43 . 1 . 1 10 10 TYR CA C 13 60.355 0.000 . 1 . . . . . 10 TYR CA . 50168 1 44 . 1 . 1 10 10 TYR CB C 13 34.821 0.000 . 1 . . . . . 10 TYR CB . 50168 1 45 . 1 . 1 10 10 TYR N N 15 115.909 0.092 . 1 . . . . . 10 TYR N . 50168 1 46 . 1 . 1 11 11 ASP H H 1 8.628 0.022 . 1 . . . . . 11 ASP H . 50168 1 47 . 1 . 1 11 11 ASP C C 13 180.189 0.000 . 1 . . . . . 11 ASP C . 50168 1 48 . 1 . 1 11 11 ASP CA C 13 55.536 0.032 . 1 . . . . . 11 ASP CA . 50168 1 49 . 1 . 1 11 11 ASP CB C 13 38.139 0.000 . 1 . . . . . 11 ASP CB . 50168 1 50 . 1 . 1 11 11 ASP N N 15 120.414 1.133 . 1 . . . . . 11 ASP N . 50168 1 51 . 1 . 1 12 12 ILE H H 1 8.011 0.026 . 1 . . . . . 12 ILE H . 50168 1 52 . 1 . 1 12 12 ILE C C 13 177.011 0.000 . 1 . . . . . 12 ILE C . 50168 1 53 . 1 . 1 12 12 ILE CA C 13 63.089 0.000 . 1 . . . . . 12 ILE CA . 50168 1 54 . 1 . 1 12 12 ILE CB C 13 36.190 0.000 . 1 . . . . . 12 ILE CB . 50168 1 55 . 1 . 1 12 12 ILE N N 15 121.928 1.120 . 1 . . . . . 12 ILE N . 50168 1 56 . 1 . 1 13 13 LEU H H 1 6.682 0.018 . 1 . . . . . 13 LEU H . 50168 1 57 . 1 . 1 13 13 LEU C C 13 175.703 0.000 . 1 . . . . . 13 LEU C . 50168 1 58 . 1 . 1 13 13 LEU CA C 13 53.086 0.000 . 1 . . . . . 13 LEU CA . 50168 1 59 . 1 . 1 13 13 LEU CB C 13 41.290 0.000 . 1 . . . . . 13 LEU CB . 50168 1 60 . 1 . 1 13 13 LEU N N 15 116.559 1.082 . 1 . . . . . 13 LEU N . 50168 1 61 . 1 . 1 14 14 GLY H H 1 7.909 0.020 . 1 . . . . . 14 GLY H . 50168 1 62 . 1 . 1 14 14 GLY C C 13 175.175 0.000 . 1 . . . . . 14 GLY C . 50168 1 63 . 1 . 1 14 14 GLY CA C 13 44.822 0.019 . 1 . . . . . 14 GLY CA . 50168 1 64 . 1 . 1 14 14 GLY N N 15 108.543 1.082 . 1 . . . . . 14 GLY N . 50168 1 65 . 1 . 1 15 15 VAL H H 1 7.626 0.018 . 1 . . . . . 15 VAL H . 50168 1 66 . 1 . 1 15 15 VAL C C 13 172.392 0.000 . 1 . . . . . 15 VAL C . 50168 1 67 . 1 . 1 15 15 VAL CA C 13 55.198 0.000 . 1 . . . . . 15 VAL CA . 50168 1 68 . 1 . 1 15 15 VAL CB C 13 31.149 0.000 . 1 . . . . . 15 VAL CB . 50168 1 69 . 1 . 1 15 15 VAL N N 15 112.053 0.966 . 1 . . . . . 15 VAL N . 50168 1 70 . 1 . 1 18 18 GLY H H 1 7.217 0.029 . 1 . . . . . 18 GLY H . 50168 1 71 . 1 . 1 18 18 GLY C C 13 174.378 0.000 . 1 . . . . . 18 GLY C . 50168 1 72 . 1 . 1 18 18 GLY CA C 13 42.840 0.025 . 1 . . . . . 18 GLY CA . 50168 1 73 . 1 . 1 18 18 GLY N N 15 105.544 1.214 . 1 . . . . . 18 GLY N . 50168 1 74 . 1 . 1 19 19 ALA H H 1 7.335 0.023 . 1 . . . . . 19 ALA H . 50168 1 75 . 1 . 1 19 19 ALA C C 13 177.373 0.000 . 1 . . . . . 19 ALA C . 50168 1 76 . 1 . 1 19 19 ALA CA C 13 50.975 0.004 . 1 . . . . . 19 ALA CA . 50168 1 77 . 1 . 1 19 19 ALA CB C 13 17.702 0.000 . 1 . . . . . 19 ALA CB . 50168 1 78 . 1 . 1 19 19 ALA N N 15 122.628 0.950 . 1 . . . . . 19 ALA N . 50168 1 79 . 1 . 1 20 20 SER H H 1 8.833 0.029 . 1 . . . . . 20 SER H . 50168 1 80 . 1 . 1 20 20 SER C C 13 174.735 0.000 . 1 . . . . . 20 SER C . 50168 1 81 . 1 . 1 20 20 SER CA C 13 55.444 0.035 . 1 . . . . . 20 SER CA . 50168 1 82 . 1 . 1 20 20 SER CB C 13 63.913 0.000 . 1 . . . . . 20 SER CB . 50168 1 83 . 1 . 1 20 20 SER N N 15 118.806 0.912 . 1 . . . . . 20 SER N . 50168 1 84 . 1 . 1 21 21 GLU H H 1 9.027 0.002 . 1 . . . . . 21 GLU H . 50168 1 85 . 1 . 1 21 21 GLU C C 13 179.053 0.000 . 1 . . . . . 21 GLU C . 50168 1 86 . 1 . 1 21 21 GLU CA C 13 58.926 0.000 . 1 . . . . . 21 GLU CA . 50168 1 87 . 1 . 1 21 21 GLU CB C 13 27.708 0.000 . 1 . . . . . 21 GLU CB . 50168 1 88 . 1 . 1 21 21 GLU N N 15 121.02 0.030 . 1 . . . . . 21 GLU N . 50168 1 89 . 1 . 1 22 22 ASN C C 13 177.955 0.000 . 1 . . . . . 22 ASN C . 50168 1 90 . 1 . 1 22 22 ASN CA C 13 54.813 0.000 . 1 . . . . . 22 ASN CA . 50168 1 91 . 1 . 1 22 22 ASN CB C 13 36.729 0.000 . 1 . . . . . 22 ASN CB . 50168 1 92 . 1 . 1 23 23 GLU H H 1 7.778 0.000 . 1 . . . . . 23 GLU H . 50168 1 93 . 1 . 1 23 23 GLU C C 13 179.945 0.000 . 1 . . . . . 23 GLU C . 50168 1 94 . 1 . 1 23 23 GLU CB C 13 28.048 0.000 . 1 . . . . . 23 GLU CB . 50168 1 95 . 1 . 1 23 23 GLU N N 15 121.722 0.888 . 1 . . . . . 23 GLU N . 50168 1 96 . 1 . 1 24 24 LEU H H 1 8.318 0.027 . 1 . . . . . 24 LEU H . 50168 1 97 . 1 . 1 24 24 LEU C C 13 177.927 0.000 . 1 . . . . . 24 LEU C . 50168 1 98 . 1 . 1 24 24 LEU CA C 13 57.020 0.000 . 1 . . . . . 24 LEU CA . 50168 1 99 . 1 . 1 24 24 LEU CB C 13 40.937 0.000 . 1 . . . . . 24 LEU CB . 50168 1 100 . 1 . 1 24 24 LEU N N 15 120.847 1.143 . 1 . . . . . 24 LEU N . 50168 1 101 . 1 . 1 25 25 LYS H H 1 7.944 0.000 . 1 . . . . . 25 LYS H . 50168 1 102 . 1 . 1 25 25 LYS C C 13 178.492 0.000 . 1 . . . . . 25 LYS C . 50168 1 103 . 1 . 1 25 25 LYS N N 15 118.879 0.018 . 1 . . . . . 25 LYS N . 50168 1 104 . 1 . 1 26 26 LYS H H 1 7.93 0.034 . 1 . . . . . 26 LYS H . 50168 1 105 . 1 . 1 26 26 LYS C C 13 179.217 0.000 . 1 . . . . . 26 LYS C . 50168 1 106 . 1 . 1 26 26 LYS CA C 13 58.234 0.000 . 1 . . . . . 26 LYS CA . 50168 1 107 . 1 . 1 26 26 LYS CB C 13 30.979 0.000 . 1 . . . . . 26 LYS CB . 50168 1 108 . 1 . 1 26 26 LYS N N 15 119.165 0.727 . 1 . . . . . 26 LYS N . 50168 1 109 . 1 . 1 27 27 ALA H H 1 7.744 0.019 . 1 . . . . . 27 ALA H . 50168 1 110 . 1 . 1 27 27 ALA C C 13 179.750 0.000 . 1 . . . . . 27 ALA C . 50168 1 111 . 1 . 1 27 27 ALA CA C 13 53.484 0.013 . 1 . . . . . 27 ALA CA . 50168 1 112 . 1 . 1 27 27 ALA CB C 13 17.239 0.019 . 1 . . . . . 27 ALA CB . 50168 1 113 . 1 . 1 27 27 ALA N N 15 122.681 1.245 . 1 . . . . . 27 ALA N . 50168 1 114 . 1 . 1 28 28 TYR H H 1 8.263 0.023 . 1 . . . . . 28 TYR H . 50168 1 115 . 1 . 1 28 28 TYR C C 13 176.243 0.000 . 1 . . . . . 28 TYR C . 50168 1 116 . 1 . 1 28 28 TYR CA C 13 59.939 0.049 . 1 . . . . . 28 TYR CA . 50168 1 117 . 1 . 1 28 28 TYR CB C 13 37.265 0.000 . 1 . . . . . 28 TYR CB . 50168 1 118 . 1 . 1 28 28 TYR N N 15 117.989 0.982 . 1 . . . . . 28 TYR N . 50168 1 119 . 1 . 1 29 29 ARG H H 1 8.232 0.019 . 1 . . . . . 29 ARG H . 50168 1 120 . 1 . 1 29 29 ARG C C 13 179.157 0.000 . 1 . . . . . 29 ARG C . 50168 1 121 . 1 . 1 29 29 ARG CA C 13 57.778 0.032 . 1 . . . . . 29 ARG CA . 50168 1 122 . 1 . 1 29 29 ARG CB C 13 28.020 0.025 . 1 . . . . . 29 ARG CB . 50168 1 123 . 1 . 1 29 29 ARG N N 15 117.382 0.852 . 1 . . . . . 29 ARG N . 50168 1 124 . 1 . 1 30 30 LYS H H 1 7.414 0.018 . 1 . . . . . 30 LYS H . 50168 1 125 . 1 . 1 30 30 LYS C C 13 179.149 0.000 . 1 . . . . . 30 LYS C . 50168 1 126 . 1 . 1 30 30 LYS CA C 13 57.859 0.000 . 1 . . . . . 30 LYS CA . 50168 1 127 . 1 . 1 30 30 LYS CB C 13 31.070 0.000 . 1 . . . . . 30 LYS CB . 50168 1 128 . 1 . 1 30 30 LYS N N 15 119.347 0.784 . 1 . . . . . 30 LYS N . 50168 1 129 . 1 . 1 31 31 LEU H H 1 7.824 0.018 . 1 . . . . . 31 LEU H . 50168 1 130 . 1 . 1 31 31 LEU C C 13 178.870 0.000 . 1 . . . . . 31 LEU C . 50168 1 131 . 1 . 1 31 31 LEU CA C 13 55.970 0.030 . 1 . . . . . 31 LEU CA . 50168 1 132 . 1 . 1 31 31 LEU CB C 13 40.888 0.000 . 1 . . . . . 31 LEU CB . 50168 1 133 . 1 . 1 31 31 LEU N N 15 120.811 0.971 . 1 . . . . . 31 LEU N . 50168 1 134 . 1 . 1 32 32 ALA H H 1 8.929 0.025 . 1 . . . . . 32 ALA H . 50168 1 135 . 1 . 1 32 32 ALA C C 13 179.376 0.000 . 1 . . . . . 32 ALA C . 50168 1 136 . 1 . 1 32 32 ALA CA C 13 53.402 0.008 . 1 . . . . . 32 ALA CA . 50168 1 137 . 1 . 1 32 32 ALA CB C 13 15.313 0.000 . 1 . . . . . 32 ALA CB . 50168 1 138 . 1 . 1 32 32 ALA N N 15 122.442 0.943 . 1 . . . . . 32 ALA N . 50168 1 139 . 1 . 1 33 33 LYS H H 1 6.987 0.003 . 1 . . . . . 33 LYS H . 50168 1 140 . 1 . 1 33 33 LYS C C 13 177.957 0.000 . 1 . . . . . 33 LYS C . 50168 1 141 . 1 . 1 33 33 LYS CA C 13 57.178 0.000 . 1 . . . . . 33 LYS CA . 50168 1 142 . 1 . 1 33 33 LYS CB C 13 30.716 0.000 . 1 . . . . . 33 LYS CB . 50168 1 143 . 1 . 1 33 33 LYS N N 15 115.667 0.079 . 1 . . . . . 33 LYS N . 50168 1 144 . 1 . 1 34 34 GLU H H 1 7.138 0.018 . 1 . . . . . 34 GLU H . 50168 1 145 . 1 . 1 34 34 GLU C C 13 177.846 0.000 . 1 . . . . . 34 GLU C . 50168 1 146 . 1 . 1 34 34 GLU CA C 13 56.235 0.029 . 1 . . . . . 34 GLU CA . 50168 1 147 . 1 . 1 34 34 GLU CB C 13 28.486 0.000 . 1 . . . . . 34 GLU CB . 50168 1 148 . 1 . 1 34 34 GLU N N 15 117.461 0.927 . 1 . . . . . 34 GLU N . 50168 1 149 . 1 . 1 35 35 TYR H H 1 7.866 0.022 . 1 . . . . . 35 TYR H . 50168 1 150 . 1 . 1 35 35 TYR C C 13 173.323 0.000 . 1 . . . . . 35 TYR C . 50168 1 151 . 1 . 1 35 35 TYR CA C 13 55.538 0.084 . 1 . . . . . 35 TYR CA . 50168 1 152 . 1 . 1 35 35 TYR CB C 13 36.939 0.000 . 1 . . . . . 35 TYR CB . 50168 1 153 . 1 . 1 35 35 TYR N N 15 114.675 0.794 . 1 . . . . . 35 TYR N . 50168 1 154 . 1 . 1 36 36 HIS H H 1 7.199 0.026 . 1 . . . . . 36 HIS H . 50168 1 155 . 1 . 1 36 36 HIS C C 13 175.402 0.000 . 1 . . . . . 36 HIS C . 50168 1 156 . 1 . 1 36 36 HIS CA C 13 55.057 0.000 . 1 . . . . . 36 HIS CA . 50168 1 157 . 1 . 1 36 36 HIS CB C 13 29.639 0.000 . 1 . . . . . 36 HIS CB . 50168 1 158 . 1 . 1 36 36 HIS N N 15 122.229 0.686 . 1 . . . . . 36 HIS N . 50168 1 159 . 1 . 1 37 37 PRO CA C 13 63.060 0.000 . 1 . . . . . 37 PRO CA . 50168 1 160 . 1 . 1 37 37 PRO CB C 13 30.283 0.000 . 1 . . . . . 37 PRO CB . 50168 1 161 . 1 . 1 38 38 ASP H H 1 10.221 0.022 . 1 . . . . . 38 ASP H . 50168 1 162 . 1 . 1 38 38 ASP C C 13 177.361 0.000 . 1 . . . . . 38 ASP C . 50168 1 163 . 1 . 1 38 38 ASP CA C 13 54.635 0.000 . 1 . . . . . 38 ASP CA . 50168 1 164 . 1 . 1 38 38 ASP CB C 13 38.672 0.000 . 1 . . . . . 38 ASP CB . 50168 1 165 . 1 . 1 38 38 ASP N N 15 120.547 0.000 . 1 . . . . . 38 ASP N . 50168 1 166 . 1 . 1 39 39 LYS H H 1 7.778 0.024 . 1 . . . . . 39 LYS H . 50168 1 167 . 1 . 1 39 39 LYS C C 13 176.196 0.000 . 1 . . . . . 39 LYS C . 50168 1 168 . 1 . 1 39 39 LYS CA C 13 54.286 0.009 . 1 . . . . . 39 LYS CA . 50168 1 169 . 1 . 1 39 39 LYS CB C 13 32.059 0.031 . 1 . . . . . 39 LYS CB . 50168 1 170 . 1 . 1 39 39 LYS N N 15 118.227 1.116 . 1 . . . . . 39 LYS N . 50168 1 171 . 1 . 1 40 40 ASN H H 1 7.897 0.000 . 1 . . . . . 40 ASN H . 50168 1 172 . 1 . 1 40 40 ASN CA C 13 48.398 0.003 . 1 . . . . . 40 ASN CA . 50168 1 173 . 1 . 1 40 40 ASN CB C 13 37.620 0.000 . 1 . . . . . 40 ASN CB . 50168 1 174 . 1 . 1 40 40 ASN N N 15 116.805 0.000 . 1 . . . . . 40 ASN N . 50168 1 175 . 1 . 1 41 41 PRO C C 13 177.532 0.000 . 1 . . . . . 41 PRO C . 50168 1 176 . 1 . 1 42 42 ASN H H 1 8.210 0.017 . 1 . . . . . 42 ASN H . 50168 1 177 . 1 . 1 42 42 ASN C C 13 175.380 0.000 . 1 . . . . . 42 ASN C . 50168 1 178 . 1 . 1 42 42 ASN CA C 13 51.971 0.055 . 1 . . . . . 42 ASN CA . 50168 1 179 . 1 . 1 42 42 ASN CB C 13 37.107 0.000 . 1 . . . . . 42 ASN CB . 50168 1 180 . 1 . 1 42 42 ASN N N 15 116.177 0.978 . 1 . . . . . 42 ASN N . 50168 1 181 . 1 . 1 43 43 ALA H H 1 7.48 0.014 . 1 . . . . . 43 ALA H . 50168 1 182 . 1 . 1 43 43 ALA C C 13 177.613 0.000 . 1 . . . . . 43 ALA C . 50168 1 183 . 1 . 1 43 43 ALA CA C 13 50.668 0.004 . 1 . . . . . 43 ALA CA . 50168 1 184 . 1 . 1 43 43 ALA CB C 13 18.004 0.000 . 1 . . . . . 43 ALA CB . 50168 1 185 . 1 . 1 43 43 ALA N N 15 123.388 0.099 . 1 . . . . . 43 ALA N . 50168 1 186 . 1 . 1 44 44 GLY H H 1 8.183 0.021 . 1 . . . . . 44 GLY H . 50168 1 187 . 1 . 1 44 44 GLY C C 13 176.266 0.000 . 1 . . . . . 44 GLY C . 50168 1 188 . 1 . 1 44 44 GLY CA C 13 46.114 0.008 . 1 . . . . . 44 GLY CA . 50168 1 189 . 1 . 1 44 44 GLY N N 15 108.109 1.074 . 1 . . . . . 44 GLY N . 50168 1 190 . 1 . 1 45 45 ASP C C 13 178.304 0.000 . 1 . . . . . 45 ASP C . 50168 1 191 . 1 . 1 45 45 ASP CA C 13 54.874 0.000 . 1 . . . . . 45 ASP CA . 50168 1 192 . 1 . 1 45 45 ASP CB C 13 38.183 0.000 . 1 . . . . . 45 ASP CB . 50168 1 193 . 1 . 1 46 46 LYS H H 1 7.696 0.032 . 1 . . . . . 46 LYS H . 50168 1 194 . 1 . 1 46 46 LYS C C 13 178.895 0.000 . 1 . . . . . 46 LYS C . 50168 1 195 . 1 . 1 46 46 LYS CA C 13 56.951 0.034 . 1 . . . . . 46 LYS CA . 50168 1 196 . 1 . 1 46 46 LYS CB C 13 29.938 0.040 . 1 . . . . . 46 LYS CB . 50168 1 197 . 1 . 1 46 46 LYS N N 15 122.364 0.782 . 1 . . . . . 46 LYS N . 50168 1 198 . 1 . 1 47 47 PHE H H 1 8.714 0.022 . 1 . . . . . 47 PHE H . 50168 1 199 . 1 . 1 47 47 PHE C C 13 178.043 0.000 . 1 . . . . . 47 PHE C . 50168 1 200 . 1 . 1 47 47 PHE CA C 13 60.117 0.043 . 1 . . . . . 47 PHE CA . 50168 1 201 . 1 . 1 47 47 PHE CB C 13 36.838 0.000 . 1 . . . . . 47 PHE CB . 50168 1 202 . 1 . 1 47 47 PHE N N 15 119.356 1.064 . 1 . . . . . 47 PHE N . 50168 1 203 . 1 . 1 48 48 LYS H H 1 7.973 0.016 . 1 . . . . . 48 LYS H . 50168 1 204 . 1 . 1 48 48 LYS C C 13 179.102 0.000 . 1 . . . . . 48 LYS C . 50168 1 205 . 1 . 1 48 48 LYS CA C 13 58.448 0.000 . 1 . . . . . 48 LYS CA . 50168 1 206 . 1 . 1 48 48 LYS CB C 13 30.460 0.000 . 1 . . . . . 48 LYS CB . 50168 1 207 . 1 . 1 48 48 LYS N N 15 121.281 1.157 . 1 . . . . . 48 LYS N . 50168 1 208 . 1 . 1 49 49 GLU H H 1 7.479 0.019 . 1 . . . . . 49 GLU H . 50168 1 209 . 1 . 1 49 49 GLU C C 13 178.996 0.000 . 1 . . . . . 49 GLU C . 50168 1 210 . 1 . 1 49 49 GLU CA C 13 57.534 0.000 . 1 . . . . . 49 GLU CA . 50168 1 211 . 1 . 1 49 49 GLU CB C 13 28.140 0.000 . 1 . . . . . 49 GLU CB . 50168 1 212 . 1 . 1 49 49 GLU N N 15 120.324 0.054 . 1 . . . . . 49 GLU N . 50168 1 213 . 1 . 1 50 50 ILE H H 1 7.875 0.007 . 1 . . . . . 50 ILE H . 50168 1 214 . 1 . 1 50 50 ILE C C 13 177.290 0.000 . 1 . . . . . 50 ILE C . 50168 1 215 . 1 . 1 50 50 ILE CA C 13 63.568 0.000 . 1 . . . . . 50 ILE CA . 50168 1 216 . 1 . 1 50 50 ILE CB C 13 36.852 0.000 . 1 . . . . . 50 ILE CB . 50168 1 217 . 1 . 1 50 50 ILE N N 15 118.988 0.029 . 1 . . . . . 50 ILE N . 50168 1 218 . 1 . 1 51 51 SER H H 1 8.011 0.000 . 1 . . . . . 51 SER H . 50168 1 219 . 1 . 1 51 51 SER CA C 13 60.841 0.000 . 1 . . . . . 51 SER CA . 50168 1 220 . 1 . 1 51 51 SER N N 15 115.91 1.113 . 1 . . . . . 51 SER N . 50168 1 221 . 1 . 1 52 52 PHE H H 1 7.860 0.016 . 1 . . . . . 52 PHE H . 50168 1 222 . 1 . 1 52 52 PHE C C 13 175.908 0.000 . 1 . . . . . 52 PHE C . 50168 1 223 . 1 . 1 52 52 PHE CA C 13 59.319 0.030 . 1 . . . . . 52 PHE CA . 50168 1 224 . 1 . 1 52 52 PHE N N 15 123.754 1.250 . 1 . . . . . 52 PHE N . 50168 1 225 . 1 . 1 53 53 ALA H H 1 7.835 0.018 . 1 . . . . . 53 ALA H . 50168 1 226 . 1 . 1 53 53 ALA C C 13 178.542 0.000 . 1 . . . . . 53 ALA C . 50168 1 227 . 1 . 1 53 53 ALA CA C 13 53.598 0.000 . 1 . . . . . 53 ALA CA . 50168 1 228 . 1 . 1 53 53 ALA CB C 13 17.009 0.000 . 1 . . . . . 53 ALA CB . 50168 1 229 . 1 . 1 53 53 ALA N N 15 119.538 1.021 . 1 . . . . . 53 ALA N . 50168 1 230 . 1 . 1 54 54 TYR H H 1 8.059 0.025 . 1 . . . . . 54 TYR H . 50168 1 231 . 1 . 1 54 54 TYR C C 13 177.450 0.000 . 1 . . . . . 54 TYR C . 50168 1 232 . 1 . 1 54 54 TYR CA C 13 60.258 0.031 . 1 . . . . . 54 TYR CA . 50168 1 233 . 1 . 1 54 54 TYR CB C 13 37.483 0.000 . 1 . . . . . 54 TYR CB . 50168 1 234 . 1 . 1 54 54 TYR N N 15 115.274 0.970 . 1 . . . . . 54 TYR N . 50168 1 235 . 1 . 1 55 55 GLU H H 1 8.224 0.023 . 1 . . . . . 55 GLU H . 50168 1 236 . 1 . 1 55 55 GLU C C 13 177.946 0.000 . 1 . . . . . 55 GLU C . 50168 1 237 . 1 . 1 55 55 GLU CA C 13 57.940 0.000 . 1 . . . . . 55 GLU CA . 50168 1 238 . 1 . 1 55 55 GLU CB C 13 27.098 0.000 . 1 . . . . . 55 GLU CB . 50168 1 239 . 1 . 1 55 55 GLU N N 15 123.463 1.388 . 1 . . . . . 55 GLU N . 50168 1 240 . 1 . 1 56 56 VAL H H 1 7.172 0.025 . 1 . . . . . 56 VAL H . 50168 1 241 . 1 . 1 56 56 VAL C C 13 176.296 0.000 . 1 . . . . . 56 VAL C . 50168 1 242 . 1 . 1 56 56 VAL CA C 13 64.304 0.097 . 1 . . . . . 56 VAL CA . 50168 1 243 . 1 . 1 56 56 VAL CB C 13 30.250 0.000 . 1 . . . . . 56 VAL CB . 50168 1 244 . 1 . 1 56 56 VAL N N 15 116.947 1.039 . 1 . . . . . 56 VAL N . 50168 1 245 . 1 . 1 57 57 LEU H H 1 7.495 0.635 . 1 . . . . . 57 LEU H . 50168 1 246 . 1 . 1 57 57 LEU C C 13 177.134 0.000 . 1 . . . . . 57 LEU C . 50168 1 247 . 1 . 1 57 57 LEU CA C 13 55.064 0.057 . 1 . . . . . 57 LEU CA . 50168 1 248 . 1 . 1 57 57 LEU CB C 13 40.469 0.000 . 1 . . . . . 57 LEU CB . 50168 1 249 . 1 . 1 57 57 LEU N N 15 112.240 0.635 . 1 . . . . . 57 LEU N . 50168 1 250 . 1 . 1 58 58 SER H H 1 7.705 0.023 . 1 . . . . . 58 SER H . 50168 1 251 . 1 . 1 58 58 SER C C 13 172.956 0.000 . 1 . . . . . 58 SER C . 50168 1 252 . 1 . 1 58 58 SER CA C 13 57.372 0.049 . 1 . . . . . 58 SER CA . 50168 1 253 . 1 . 1 58 58 SER CB C 13 61.569 0.000 . 1 . . . . . 58 SER CB . 50168 1 254 . 1 . 1 58 58 SER N N 15 109.708 1.171 . 1 . . . . . 58 SER N . 50168 1 255 . 1 . 1 59 59 ASN H H 1 6.930 0.020 . 1 . . . . . 59 ASN H . 50168 1 256 . 1 . 1 59 59 ASN C C 13 172.661 0.000 . 1 . . . . . 59 ASN C . 50168 1 257 . 1 . 1 59 59 ASN CA C 13 48.120 0.014 . 1 . . . . . 59 ASN CA . 50168 1 258 . 1 . 1 59 59 ASN CB C 13 38.165 0.000 . 1 . . . . . 59 ASN CB . 50168 1 259 . 1 . 1 59 59 ASN N N 15 124.94 1.026 . 1 . . . . . 59 ASN N . 50168 1 260 . 1 . 1 60 60 PRO C C 13 179.015 0.000 . 1 . . . . . 60 PRO C . 50168 1 261 . 1 . 1 60 60 PRO CA C 13 64.039 0.000 . 1 . . . . . 60 PRO CA . 50168 1 262 . 1 . 1 60 60 PRO CB C 13 30.503 0.000 . 1 . . . . . 60 PRO CB . 50168 1 263 . 1 . 1 61 61 GLU H H 1 7.736 0.022 . 1 . . . . . 61 GLU H . 50168 1 264 . 1 . 1 61 61 GLU C C 13 179.293 0.000 . 1 . . . . . 61 GLU C . 50168 1 265 . 1 . 1 61 61 GLU CA C 13 57.910 0.005 . 1 . . . . . 61 GLU CA . 50168 1 266 . 1 . 1 61 61 GLU CB C 13 28.115 0.000 . 1 . . . . . 61 GLU CB . 50168 1 267 . 1 . 1 61 61 GLU N N 15 117.330 0.855 . 1 . . . . . 61 GLU N . 50168 1 268 . 1 . 1 62 62 LYS H H 1 7.536 0.032 . 1 . . . . . 62 LYS H . 50168 1 269 . 1 . 1 62 62 LYS C C 13 178.332 0.000 . 1 . . . . . 62 LYS C . 50168 1 270 . 1 . 1 62 62 LYS CA C 13 57.455 0.000 . 1 . . . . . 62 LYS CA . 50168 1 271 . 1 . 1 62 62 LYS CB C 13 31.044 0.000 . 1 . . . . . 62 LYS CB . 50168 1 272 . 1 . 1 62 62 LYS N N 15 120.548 1.015 . 1 . . . . . 62 LYS N . 50168 1 273 . 1 . 1 63 63 ARG H H 1 9.103 0.019 . 1 . . . . . 63 ARG H . 50168 1 274 . 1 . 1 63 63 ARG C C 13 177.466 0.000 . 1 . . . . . 63 ARG C . 50168 1 275 . 1 . 1 63 63 ARG CA C 13 58.759 0.045 . 1 . . . . . 63 ARG CA . 50168 1 276 . 1 . 1 63 63 ARG CB C 13 28.045 0.000 . 1 . . . . . 63 ARG CB . 50168 1 277 . 1 . 1 63 63 ARG N N 15 122.277 1.090 . 1 . . . . . 63 ARG N . 50168 1 278 . 1 . 1 64 64 GLU H H 1 7.483 0.000 . 1 . . . . . 64 GLU H . 50168 1 279 . 1 . 1 64 64 GLU C C 13 178.883 0.000 . 1 . . . . . 64 GLU C . 50168 1 280 . 1 . 1 64 64 GLU CA C 13 58.035 0.000 . 1 . . . . . 64 GLU CA . 50168 1 281 . 1 . 1 64 64 GLU CB C 13 27.680 0.000 . 1 . . . . . 64 GLU CB . 50168 1 282 . 1 . 1 64 64 GLU N N 15 117.543 0.000 . 1 . . . . . 64 GLU N . 50168 1 283 . 1 . 1 65 65 LEU H H 1 7.090 0.020 . 1 . . . . . 65 LEU H . 50168 1 284 . 1 . 1 65 65 LEU C C 13 179.172 0.000 . 1 . . . . . 65 LEU C . 50168 1 285 . 1 . 1 65 65 LEU CA C 13 56.314 0.000 . 1 . . . . . 65 LEU CA . 50168 1 286 . 1 . 1 65 65 LEU CB C 13 40.903 0.000 . 1 . . . . . 65 LEU CB . 50168 1 287 . 1 . 1 65 65 LEU N N 15 118.821 1.106 . 1 . . . . . 65 LEU N . 50168 1 288 . 1 . 1 66 66 TYR H H 1 8.615 0.023 . 1 . . . . . 66 TYR H . 50168 1 289 . 1 . 1 66 66 TYR C C 13 179.614 0.000 . 1 . . . . . 66 TYR C . 50168 1 290 . 1 . 1 66 66 TYR CA C 13 59.057 0.030 . 1 . . . . . 66 TYR CA . 50168 1 291 . 1 . 1 66 66 TYR CB C 13 36.857 0.000 . 1 . . . . . 66 TYR CB . 50168 1 292 . 1 . 1 66 66 TYR N N 15 121.389 1.167 . 1 . . . . . 66 TYR N . 50168 1 293 . 1 . 1 67 67 ASP H H 1 9.417 0.020 . 1 . . . . . 67 ASP H . 50168 1 294 . 1 . 1 67 67 ASP C C 13 178.185 0.000 . 1 . . . . . 67 ASP C . 50168 1 295 . 1 . 1 67 67 ASP CA C 13 55.432 0.029 . 1 . . . . . 67 ASP CA . 50168 1 296 . 1 . 1 67 67 ASP CB C 13 38.369 0.000 . 1 . . . . . 67 ASP CB . 50168 1 297 . 1 . 1 67 67 ASP N N 15 125.172 1.172 . 1 . . . . . 67 ASP N . 50168 1 298 . 1 . 1 68 68 ARG H H 1 7.453 0.021 . 1 . . . . . 68 ARG H . 50168 1 299 . 1 . 1 68 68 ARG C C 13 178.065 0.000 . 1 . . . . . 68 ARG C . 50168 1 300 . 1 . 1 68 68 ARG CA C 13 56.699 0.037 . 1 . . . . . 68 ARG CA . 50168 1 301 . 1 . 1 68 68 ARG CB C 13 29.609 0.000 . 1 . . . . . 68 ARG CB . 50168 1 302 . 1 . 1 68 68 ARG N N 15 116.544 0.829 . 1 . . . . . 68 ARG N . 50168 1 303 . 1 . 1 69 69 TYR H H 1 8.139 0.022 . 1 . . . . . 69 TYR H . 50168 1 304 . 1 . 1 69 69 TYR C C 13 176.805 0.000 . 1 . . . . . 69 TYR C . 50168 1 305 . 1 . 1 69 69 TYR CA C 13 55.710 0.040 . 1 . . . . . 69 TYR CA . 50168 1 306 . 1 . 1 69 69 TYR CB C 13 38.902 0.000 . 1 . . . . . 69 TYR CB . 50168 1 307 . 1 . 1 69 69 TYR N N 15 114.678 0.940 . 1 . . . . . 69 TYR N . 50168 1 308 . 1 . 1 70 70 GLY H H 1 8.729 0.020 . 1 . . . . . 70 GLY H . 50168 1 309 . 1 . 1 70 70 GLY C C 13 175.104 0.000 . 1 . . . . . 70 GLY C . 50168 1 310 . 1 . 1 70 70 GLY CA C 13 43.171 0.014 . 1 . . . . . 70 GLY CA . 50168 1 311 . 1 . 1 70 70 GLY N N 15 112.84 1.093 . 1 . . . . . 70 GLY N . 50168 1 312 . 1 . 1 71 71 GLU H H 1 9.290 0.025 . 1 . . . . . 71 GLU H . 50168 1 313 . 1 . 1 71 71 GLU C C 13 178.924 0.000 . 1 . . . . . 71 GLU C . 50168 1 314 . 1 . 1 71 71 GLU CA C 13 58.495 0.051 . 1 . . . . . 71 GLU CA . 50168 1 315 . 1 . 1 71 71 GLU CB C 13 28.302 0.000 . 1 . . . . . 71 GLU CB . 50168 1 316 . 1 . 1 71 71 GLU N N 15 123.129 1.163 . 1 . . . . . 71 GLU N . 50168 1 317 . 1 . 1 72 72 GLN H H 1 8.534 0.021 . 1 . . . . . 72 GLN H . 50168 1 318 . 1 . 1 72 72 GLN C C 13 177.618 0.000 . 1 . . . . . 72 GLN C . 50168 1 319 . 1 . 1 72 72 GLN CA C 13 56.539 0.029 . 1 . . . . . 72 GLN CA . 50168 1 320 . 1 . 1 72 72 GLN CB C 13 26.434 0.000 . 1 . . . . . 72 GLN CB . 50168 1 321 . 1 . 1 72 72 GLN N N 15 118.62 1.054 . 1 . . . . . 72 GLN N . 50168 1 322 . 1 . 1 73 73 GLY H H 1 7.935 0.002 . 1 . . . . . 73 GLY H . 50168 1 323 . 1 . 1 73 73 GLY C C 13 173.661 0.000 . 1 . . . . . 73 GLY C . 50168 1 324 . 1 . 1 73 73 GLY CA C 13 44.128 0.024 . 1 . . . . . 73 GLY CA . 50168 1 325 . 1 . 1 73 73 GLY N N 15 106.634 0.030 . 1 . . . . . 73 GLY N . 50168 1 326 . 1 . 1 74 74 LEU H H 1 7.420 0.001 . 1 . . . . . 74 LEU H . 50168 1 327 . 1 . 1 74 74 LEU C C 13 177.072 0.000 . 1 . . . . . 74 LEU C . 50168 1 328 . 1 . 1 74 74 LEU CA C 13 53.122 0.060 . 1 . . . . . 74 LEU CA . 50168 1 329 . 1 . 1 74 74 LEU CB C 13 40.285 0.000 . 1 . . . . . 74 LEU CB . 50168 1 330 . 1 . 1 74 74 LEU N N 15 118.660 0.188 . 1 . . . . . 74 LEU N . 50168 1 331 . 1 . 1 75 75 ARG H H 1 7.532 0.027 . 1 . . . . . 75 ARG H . 50168 1 332 . 1 . 1 75 75 ARG C C 13 176.041 0.000 . 1 . . . . . 75 ARG C . 50168 1 333 . 1 . 1 75 75 ARG CA C 13 54.583 0.000 . 1 . . . . . 75 ARG CA . 50168 1 334 . 1 . 1 75 75 ARG CB C 13 29.303 0.000 . 1 . . . . . 75 ARG CB . 50168 1 335 . 1 . 1 75 75 ARG N N 15 119.935 0.695 . 1 . . . . . 75 ARG N . 50168 1 336 . 1 . 1 76 76 GLU H H 1 8.226 0.018 . 1 . . . . . 76 GLU H . 50168 1 337 . 1 . 1 76 76 GLU C C 13 175.848 0.000 . 1 . . . . . 76 GLU C . 50168 1 338 . 1 . 1 76 76 GLU N N 15 122.545 0.677 . 1 . . . . . 76 GLU N . 50168 1 339 . 1 . 1 77 77 GLY H H 1 7.873 0.018 . 1 . . . . . 77 GLY H . 50168 1 340 . 1 . 1 77 77 GLY C C 13 178.897 0.000 . 1 . . . . . 77 GLY C . 50168 1 341 . 1 . 1 77 77 GLY CA C 13 44.543 0.000 . 1 . . . . . 77 GLY CA . 50168 1 342 . 1 . 1 77 77 GLY N N 15 116.638 0.635 . 1 . . . . . 77 GLY N . 50168 1 stop_ save_