################################### # 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 51118 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BB 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' . . . 51118 1 2 '3D HNCACB' . . . 51118 1 3 '3D CBCACONH' . . . 51118 1 4 '3D HNCO' . . . 51118 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 3 $software_3 . . 51118 1 4 $software_4 . . 51118 1 5 $software_5 . . 51118 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 8.308 0.020 . 1 . . . . . 2 ALA H . 51118 1 2 . 1 . 1 2 2 ALA C C 13 177.157 0.3 . 1 . . . . . 2 ALA C . 51118 1 3 . 1 . 1 2 2 ALA CA C 13 52.235 0.3 . 1 . . . . . 2 ALA CA . 51118 1 4 . 1 . 1 2 2 ALA CB C 13 19.128 0.3 . 1 . . . . . 2 ALA CB . 51118 1 5 . 1 . 1 2 2 ALA N N 15 125.788 0.3 . 1 . . . . . 2 ALA N . 51118 1 6 . 1 . 1 3 3 ALA H H 1 8.261 0.020 . 1 . . . . . 3 ALA H . 51118 1 7 . 1 . 1 3 3 ALA C C 13 177.558 0.3 . 1 . . . . . 3 ALA C . 51118 1 8 . 1 . 1 3 3 ALA CA C 13 52.159 0.3 . 1 . . . . . 3 ALA CA . 51118 1 9 . 1 . 1 3 3 ALA CB C 13 19.036 0.3 . 1 . . . . . 3 ALA CB . 51118 1 10 . 1 . 1 3 3 ALA N N 15 123.768 0.3 . 1 . . . . . 3 ALA N . 51118 1 11 . 1 . 1 4 4 VAL H H 1 8.059 0.020 . 1 . . . . . 4 VAL H . 51118 1 12 . 1 . 1 4 4 VAL C C 13 175.939 0.3 . 1 . . . . . 4 VAL C . 51118 1 13 . 1 . 1 4 4 VAL CA C 13 62.098 0.3 . 1 . . . . . 4 VAL CA . 51118 1 14 . 1 . 1 4 4 VAL CB C 13 32.814 0.3 . 1 . . . . . 4 VAL CB . 51118 1 15 . 1 . 1 4 4 VAL N N 15 119.351 0.3 . 1 . . . . . 4 VAL N . 51118 1 16 . 1 . 1 5 5 GLU H H 1 8.441 0.020 . 1 . . . . . 5 GLU H . 51118 1 17 . 1 . 1 5 5 GLU C C 13 176.071 0.3 . 1 . . . . . 5 GLU C . 51118 1 18 . 1 . 1 5 5 GLU CA C 13 56.339 0.3 . 1 . . . . . 5 GLU CA . 51118 1 19 . 1 . 1 5 5 GLU CB C 13 30.369 0.3 . 1 . . . . . 5 GLU CB . 51118 1 20 . 1 . 1 5 5 GLU N N 15 124.794 0.3 . 1 . . . . . 5 GLU N . 51118 1 21 . 1 . 1 6 6 THR H H 1 8.154 0.020 . 1 . . . . . 6 THR H . 51118 1 22 . 1 . 1 6 6 THR C C 13 173.831 0.3 . 1 . . . . . 6 THR C . 51118 1 23 . 1 . 1 6 6 THR CA C 13 61.869 0.3 . 1 . . . . . 6 THR CA . 51118 1 24 . 1 . 1 6 6 THR CB C 13 69.744 0.3 . 1 . . . . . 6 THR CB . 51118 1 25 . 1 . 1 6 6 THR N N 15 117.431 0.3 . 1 . . . . . 6 THR N . 51118 1 26 . 1 . 1 7 7 ARG H H 1 8.675 0.020 . 1 . . . . . 7 ARG H . 51118 1 27 . 1 . 1 7 7 ARG C C 13 175.084 0.3 . 1 . . . . . 7 ARG C . 51118 1 28 . 1 . 1 7 7 ARG CA C 13 54.682 0.3 . 1 . . . . . 7 ARG CA . 51118 1 29 . 1 . 1 7 7 ARG CB C 13 31.047 0.3 . 1 . . . . . 7 ARG CB . 51118 1 30 . 1 . 1 7 7 ARG N N 15 125.300 0.3 . 1 . . . . . 7 ARG N . 51118 1 31 . 1 . 1 8 8 VAL H H 1 8.343 0.020 . 1 . . . . . 8 VAL H . 51118 1 32 . 1 . 1 8 8 VAL C C 13 174.311 0.3 . 1 . . . . . 8 VAL C . 51118 1 33 . 1 . 1 8 8 VAL CA C 13 61.355 0.3 . 1 . . . . . 8 VAL CA . 51118 1 34 . 1 . 1 8 8 VAL CB C 13 33.350 0.3 . 1 . . . . . 8 VAL CB . 51118 1 35 . 1 . 1 8 8 VAL N N 15 123.850 0.3 . 1 . . . . . 8 VAL N . 51118 1 36 . 1 . 1 9 9 CYS H H 1 8.242 0.020 . 1 . . . . . 9 CYS H . 51118 1 37 . 1 . 1 9 9 CYS C C 13 175.256 0.3 . 1 . . . . . 9 CYS C . 51118 1 38 . 1 . 1 9 9 CYS CA C 13 61.181 0.3 . 1 . . . . . 9 CYS CA . 51118 1 39 . 1 . 1 9 9 CYS CB C 13 31.438 0.3 . 1 . . . . . 9 CYS CB . 51118 1 40 . 1 . 1 9 9 CYS N N 15 128.034 0.3 . 1 . . . . . 9 CYS N . 51118 1 41 . 1 . 1 10 10 GLU H H 1 8.269 0.020 . 1 . . . . . 10 GLU H . 51118 1 42 . 1 . 1 10 10 GLU C C 13 178.044 0.3 . 1 . . . . . 10 GLU C . 51118 1 43 . 1 . 1 10 10 GLU CA C 13 57.118 0.3 . 1 . . . . . 10 GLU CA . 51118 1 44 . 1 . 1 10 10 GLU CB C 13 29.297 0.3 . 1 . . . . . 10 GLU CB . 51118 1 45 . 1 . 1 10 10 GLU N N 15 126.781 0.3 . 1 . . . . . 10 GLU N . 51118 1 46 . 1 . 1 11 11 THR H H 1 9.193 0.020 . 1 . . . . . 11 THR H . 51118 1 47 . 1 . 1 11 11 THR C C 13 175.942 0.3 . 1 . . . . . 11 THR C . 51118 1 48 . 1 . 1 11 11 THR CA C 13 64.163 0.3 . 1 . . . . . 11 THR CA . 51118 1 49 . 1 . 1 11 11 THR CB C 13 68.062 0.3 . 1 . . . . . 11 THR CB . 51118 1 50 . 1 . 1 11 11 THR N N 15 124.943 0.3 . 1 . . . . . 11 THR N . 51118 1 51 . 1 . 1 12 12 ASP H H 1 9.135 0.020 . 1 . . . . . 12 ASP H . 51118 1 52 . 1 . 1 12 12 ASP C C 13 176.507 0.3 . 1 . . . . . 12 ASP C . 51118 1 53 . 1 . 1 12 12 ASP CA C 13 56.134 0.3 . 1 . . . . . 12 ASP CA . 51118 1 54 . 1 . 1 12 12 ASP CB C 13 40.537 0.3 . 1 . . . . . 12 ASP CB . 51118 1 55 . 1 . 1 12 12 ASP N N 15 131.993 0.3 . 1 . . . . . 12 ASP N . 51118 1 56 . 1 . 1 13 13 GLY H H 1 8.889 0.020 . 1 . . . . . 13 GLY H . 51118 1 57 . 1 . 1 13 13 GLY C C 13 172.984 0.3 . 1 . . . . . 13 GLY C . 51118 1 58 . 1 . 1 13 13 GLY CA C 13 45.124 0.3 . 1 . . . . . 13 GLY CA . 51118 1 59 . 1 . 1 13 13 GLY N N 15 115.522 0.3 . 1 . . . . . 13 GLY N . 51118 1 60 . 1 . 1 14 14 CYS H H 1 7.747 0.020 . 1 . . . . . 14 CYS H . 51118 1 61 . 1 . 1 14 14 CYS C C 13 175.345 0.3 . 1 . . . . . 14 CYS C . 51118 1 62 . 1 . 1 14 14 CYS CA C 13 59.040 0.3 . 1 . . . . . 14 CYS CA . 51118 1 63 . 1 . 1 14 14 CYS CB C 13 31.285 0.3 . 1 . . . . . 14 CYS CB . 51118 1 64 . 1 . 1 14 14 CYS N N 15 124.319 0.3 . 1 . . . . . 14 CYS N . 51118 1 65 . 1 . 1 15 15 SER H H 1 8.764 0.020 . 1 . . . . . 15 SER H . 51118 1 66 . 1 . 1 15 15 SER C C 13 174.330 0.3 . 1 . . . . . 15 SER C . 51118 1 67 . 1 . 1 15 15 SER CA C 13 56.899 0.3 . 1 . . . . . 15 SER CA . 51118 1 68 . 1 . 1 15 15 SER CB C 13 63.704 0.3 . 1 . . . . . 15 SER CB . 51118 1 69 . 1 . 1 15 15 SER N N 15 122.291 0.3 . 1 . . . . . 15 SER N . 51118 1 70 . 1 . 1 16 16 SER H H 1 8.870 0.020 . 1 . . . . . 16 SER H . 51118 1 71 . 1 . 1 16 16 SER C C 13 172.531 0.3 . 1 . . . . . 16 SER C . 51118 1 72 . 1 . 1 16 16 SER CA C 13 59.652 0.3 . 1 . . . . . 16 SER CA . 51118 1 73 . 1 . 1 16 16 SER CB C 13 63.933 0.3 . 1 . . . . . 16 SER CB . 51118 1 74 . 1 . 1 16 16 SER N N 15 121.792 0.3 . 1 . . . . . 16 SER N . 51118 1 75 . 1 . 1 17 17 GLU H H 1 8.543 0.020 . 1 . . . . . 17 GLU H . 51118 1 76 . 1 . 1 17 17 GLU C C 13 175.969 0.3 . 1 . . . . . 17 GLU C . 51118 1 77 . 1 . 1 17 17 GLU CA C 13 57.128 0.3 . 1 . . . . . 17 GLU CA . 51118 1 78 . 1 . 1 17 17 GLU CB C 13 29.756 0.3 . 1 . . . . . 17 GLU CB . 51118 1 79 . 1 . 1 17 17 GLU N N 15 123.212 0.3 . 1 . . . . . 17 GLU N . 51118 1 80 . 1 . 1 18 18 ALA H H 1 8.418 0.020 . 1 . . . . . 18 ALA H . 51118 1 81 . 1 . 1 18 18 ALA C C 13 176.103 0.3 . 1 . . . . . 18 ALA C . 51118 1 82 . 1 . 1 18 18 ALA CA C 13 52.235 0.3 . 1 . . . . . 18 ALA CA . 51118 1 83 . 1 . 1 18 18 ALA CB C 13 20.734 0.3 . 1 . . . . . 18 ALA CB . 51118 1 84 . 1 . 1 18 18 ALA N N 15 127.059 0.3 . 1 . . . . . 18 ALA N . 51118 1 85 . 1 . 1 19 19 LYS H H 1 8.069 0.020 . 1 . . . . . 19 LYS H . 51118 1 86 . 1 . 1 19 19 LYS C C 13 174.983 0.3 . 1 . . . . . 19 LYS C . 51118 1 87 . 1 . 1 19 19 LYS CA C 13 55.676 0.3 . 1 . . . . . 19 LYS CA . 51118 1 88 . 1 . 1 19 19 LYS CB C 13 34.938 0.3 . 1 . . . . . 19 LYS CB . 51118 1 89 . 1 . 1 19 19 LYS N N 15 119.334 0.3 . 1 . . . . . 19 LYS N . 51118 1 90 . 1 . 1 20 20 LEU H H 1 7.977 0.020 . 1 . . . . . 20 LEU H . 51118 1 91 . 1 . 1 20 20 LEU C C 13 175.124 0.3 . 1 . . . . . 20 LEU C . 51118 1 92 . 1 . 1 20 20 LEU CA C 13 53.763 0.3 . 1 . . . . . 20 LEU CA . 51118 1 93 . 1 . 1 20 20 LEU CB C 13 48.058 0.3 . 1 . . . . . 20 LEU CB . 51118 1 94 . 1 . 1 20 20 LEU N N 15 121.120 0.3 . 1 . . . . . 20 LEU N . 51118 1 95 . 1 . 1 21 21 GLN H H 1 9.752 0.020 . 1 . . . . . 21 GLN H . 51118 1 96 . 1 . 1 21 21 GLN C C 13 173.614 0.3 . 1 . . . . . 21 GLN C . 51118 1 97 . 1 . 1 21 21 GLN CA C 13 53.458 0.3 . 1 . . . . . 21 GLN CA . 51118 1 98 . 1 . 1 21 21 GLN CB C 13 33.563 0.3 . 1 . . . . . 21 GLN CB . 51118 1 99 . 1 . 1 21 21 GLN N N 15 118.689 0.3 . 1 . . . . . 21 GLN N . 51118 1 100 . 1 . 1 22 22 CYS H H 1 7.739 0.020 . 1 . . . . . 22 CYS H . 51118 1 101 . 1 . 1 22 22 CYS N N 15 124.646 0.3 . 1 . . . . . 22 CYS N . 51118 1 102 . 1 . 1 23 23 PRO C C 13 178.753 0.3 . 1 . . . . . 23 PRO C . 51118 1 103 . 1 . 1 23 23 PRO CA C 13 64.021 0.3 . 1 . . . . . 23 PRO CA . 51118 1 104 . 1 . 1 23 23 PRO CB C 13 31.645 0.3 . 1 . . . . . 23 PRO CB . 51118 1 105 . 1 . 1 24 24 THR H H 1 8.186 0.020 . 1 . . . . . 24 THR H . 51118 1 106 . 1 . 1 24 24 THR C C 13 175.627 0.3 . 1 . . . . . 24 THR C . 51118 1 107 . 1 . 1 24 24 THR CA C 13 66.118 0.3 . 1 . . . . . 24 THR CA . 51118 1 108 . 1 . 1 24 24 THR CB C 13 68.394 0.3 . 1 . . . . . 24 THR CB . 51118 1 109 . 1 . 1 24 24 THR N N 15 124.117 0.3 . 1 . . . . . 24 THR N . 51118 1 110 . 1 . 1 25 25 CYS H H 1 8.712 0.020 . 1 . . . . . 25 CYS H . 51118 1 111 . 1 . 1 25 25 CYS C C 13 177.514 0.3 . 1 . . . . . 25 CYS C . 51118 1 112 . 1 . 1 25 25 CYS CA C 13 67.528 0.3 . 1 . . . . . 25 CYS CA . 51118 1 113 . 1 . 1 25 25 CYS CB C 13 27.845 0.3 . 1 . . . . . 25 CYS CB . 51118 1 114 . 1 . 1 25 25 CYS N N 15 126.176 0.3 . 1 . . . . . 25 CYS N . 51118 1 115 . 1 . 1 26 26 ILE H H 1 7.074 0.020 . 1 . . . . . 26 ILE H . 51118 1 116 . 1 . 1 26 26 ILE C C 13 179.957 0.3 . 1 . . . . . 26 ILE C . 51118 1 117 . 1 . 1 26 26 ILE CA C 13 64.989 0.3 . 1 . . . . . 26 ILE CA . 51118 1 118 . 1 . 1 26 26 ILE CB C 13 37.937 0.3 . 1 . . . . . 26 ILE CB . 51118 1 119 . 1 . 1 26 26 ILE N N 15 116.545 0.3 . 1 . . . . . 26 ILE N . 51118 1 120 . 1 . 1 27 27 LYS H H 1 7.292 0.020 . 1 . . . . . 27 LYS H . 51118 1 121 . 1 . 1 27 27 LYS C C 13 178.376 0.3 . 1 . . . . . 27 LYS C . 51118 1 122 . 1 . 1 27 27 LYS CA C 13 59.116 0.3 . 1 . . . . . 27 LYS CA . 51118 1 123 . 1 . 1 27 27 LYS CB C 13 32.126 0.3 . 1 . . . . . 27 LYS CB . 51118 1 124 . 1 . 1 27 27 LYS N N 15 120.753 0.3 . 1 . . . . . 27 LYS N . 51118 1 125 . 1 . 1 28 28 LEU H H 1 7.855 0.020 . 1 . . . . . 28 LEU H . 51118 1 126 . 1 . 1 28 28 LEU C C 13 177.055 0.3 . 1 . . . . . 28 LEU C . 51118 1 127 . 1 . 1 28 28 LEU CA C 13 54.911 0.3 . 1 . . . . . 28 LEU CA . 51118 1 128 . 1 . 1 28 28 LEU CB C 13 43.060 0.3 . 1 . . . . . 28 LEU CB . 51118 1 129 . 1 . 1 28 28 LEU N N 15 116.769 0.3 . 1 . . . . . 28 LEU N . 51118 1 130 . 1 . 1 29 29 GLY H H 1 7.848 0.020 . 1 . . . . . 29 GLY H . 51118 1 131 . 1 . 1 29 29 GLY C C 13 174.539 0.3 . 1 . . . . . 29 GLY C . 51118 1 132 . 1 . 1 29 29 GLY CA C 13 46.118 0.3 . 1 . . . . . 29 GLY CA . 51118 1 133 . 1 . 1 29 29 GLY N N 15 109.048 0.3 . 1 . . . . . 29 GLY N . 51118 1 134 . 1 . 1 30 30 ILE H H 1 8.181 0.020 . 1 . . . . . 30 ILE H . 51118 1 135 . 1 . 1 30 30 ILE C C 13 176.022 0.3 . 1 . . . . . 30 ILE C . 51118 1 136 . 1 . 1 30 30 ILE CA C 13 61.334 0.3 . 1 . . . . . 30 ILE CA . 51118 1 137 . 1 . 1 30 30 ILE CB C 13 38.855 0.3 . 1 . . . . . 30 ILE CB . 51118 1 138 . 1 . 1 30 30 ILE N N 15 122.518 0.3 . 1 . . . . . 30 ILE N . 51118 1 139 . 1 . 1 31 31 GLN H H 1 8.653 0.020 . 1 . . . . . 31 GLN H . 51118 1 140 . 1 . 1 31 31 GLN C C 13 176.616 0.3 . 1 . . . . . 31 GLN C . 51118 1 141 . 1 . 1 31 31 GLN CA C 13 55.446 0.3 . 1 . . . . . 31 GLN CA . 51118 1 142 . 1 . 1 31 31 GLN CB C 13 29.221 0.3 . 1 . . . . . 31 GLN CB . 51118 1 143 . 1 . 1 31 31 GLN N N 15 126.936 0.3 . 1 . . . . . 31 GLN N . 51118 1 144 . 1 . 1 32 32 GLY H H 1 8.119 0.020 . 1 . . . . . 32 GLY H . 51118 1 145 . 1 . 1 32 32 GLY C C 13 174.047 0.3 . 1 . . . . . 32 GLY C . 51118 1 146 . 1 . 1 32 32 GLY CA C 13 45.583 0.3 . 1 . . . . . 32 GLY CA . 51118 1 147 . 1 . 1 32 32 GLY N N 15 109.005 0.3 . 1 . . . . . 32 GLY N . 51118 1 148 . 1 . 1 33 33 SER H H 1 8.742 0.020 . 1 . . . . . 33 SER H . 51118 1 149 . 1 . 1 33 33 SER C C 13 172.348 0.3 . 1 . . . . . 33 SER C . 51118 1 150 . 1 . 1 33 33 SER CA C 13 56.345 0.3 . 1 . . . . . 33 SER CA . 51118 1 151 . 1 . 1 33 33 SER CB C 13 61.568 0.3 . 1 . . . . . 33 SER CB . 51118 1 152 . 1 . 1 33 33 SER N N 15 119.503 0.3 . 1 . . . . . 33 SER N . 51118 1 153 . 1 . 1 34 34 TYR H H 1 7.182 0.020 . 1 . . . . . 34 TYR H . 51118 1 154 . 1 . 1 34 34 TYR C C 13 173.938 0.3 . 1 . . . . . 34 TYR C . 51118 1 155 . 1 . 1 34 34 TYR CA C 13 54.247 0.3 . 1 . . . . . 34 TYR CA . 51118 1 156 . 1 . 1 34 34 TYR CB C 13 39.157 0.3 . 1 . . . . . 34 TYR CB . 51118 1 157 . 1 . 1 34 34 TYR N N 15 123.226 0.3 . 1 . . . . . 34 TYR N . 51118 1 158 . 1 . 1 35 35 PHE H H 1 8.634 0.020 . 1 . . . . . 35 PHE H . 51118 1 159 . 1 . 1 35 35 PHE C C 13 176.345 0.3 . 1 . . . . . 35 PHE C . 51118 1 160 . 1 . 1 35 35 PHE CA C 13 56.106 0.3 . 1 . . . . . 35 PHE CA . 51118 1 161 . 1 . 1 35 35 PHE CB C 13 45.777 0.3 . 1 . . . . . 35 PHE CB . 51118 1 162 . 1 . 1 35 35 PHE N N 15 116.806 0.3 . 1 . . . . . 35 PHE N . 51118 1 163 . 1 . 1 36 36 CYS H H 1 10.366 0.020 . 1 . . . . . 36 CYS H . 51118 1 164 . 1 . 1 36 36 CYS C C 13 175.789 0.3 . 1 . . . . . 36 CYS C . 51118 1 165 . 1 . 1 36 36 CYS CA C 13 59.967 0.3 . 1 . . . . . 36 CYS CA . 51118 1 166 . 1 . 1 36 36 CYS CB C 13 31.264 0.3 . 1 . . . . . 36 CYS CB . 51118 1 167 . 1 . 1 36 36 CYS N N 15 121.979 0.3 . 1 . . . . . 36 CYS N . 51118 1 168 . 1 . 1 37 37 SER H H 1 7.322 0.020 . 1 . . . . . 37 SER H . 51118 1 169 . 1 . 1 37 37 SER C C 13 172.925 0.3 . 1 . . . . . 37 SER C . 51118 1 170 . 1 . 1 37 37 SER CA C 13 57.052 0.3 . 1 . . . . . 37 SER CA . 51118 1 171 . 1 . 1 37 37 SER CB C 13 65.233 0.3 . 1 . . . . . 37 SER CB . 51118 1 172 . 1 . 1 37 37 SER N N 15 113.309 0.3 . 1 . . . . . 37 SER N . 51118 1 173 . 1 . 1 38 38 GLN H H 1 9.325 0.020 . 1 . . . . . 38 GLN H . 51118 1 174 . 1 . 1 38 38 GLN C C 13 177.759 0.3 . 1 . . . . . 38 GLN C . 51118 1 175 . 1 . 1 38 38 GLN CA C 13 58.569 0.3 . 1 . . . . . 38 GLN CA . 51118 1 176 . 1 . 1 38 38 GLN CB C 13 27.615 0.3 . 1 . . . . . 38 GLN CB . 51118 1 177 . 1 . 1 38 38 GLN N N 15 123.720 0.3 . 1 . . . . . 38 GLN N . 51118 1 178 . 1 . 1 39 39 GLU H H 1 9.072 0.020 . 1 . . . . . 39 GLU H . 51118 1 179 . 1 . 1 39 39 GLU C C 13 178.364 0.3 . 1 . . . . . 39 GLU C . 51118 1 180 . 1 . 1 39 39 GLU CA C 13 60.201 0.3 . 1 . . . . . 39 GLU CA . 51118 1 181 . 1 . 1 39 39 GLU CB C 13 29.055 0.3 . 1 . . . . . 39 GLU CB . 51118 1 182 . 1 . 1 39 39 GLU N N 15 117.486 0.3 . 1 . . . . . 39 GLU N . 51118 1 183 . 1 . 1 40 40 CYS H H 1 7.528 0.020 . 1 . . . . . 40 CYS H . 51118 1 184 . 1 . 1 40 40 CYS C C 13 178.480 0.3 . 1 . . . . . 40 CYS C . 51118 1 185 . 1 . 1 40 40 CYS CA C 13 62.808 0.3 . 1 . . . . . 40 CYS CA . 51118 1 186 . 1 . 1 40 40 CYS CB C 13 31.270 0.3 . 1 . . . . . 40 CYS CB . 51118 1 187 . 1 . 1 40 40 CYS N N 15 123.337 0.3 . 1 . . . . . 40 CYS N . 51118 1 188 . 1 . 1 41 41 PHE H H 1 7.677 0.020 . 1 . . . . . 41 PHE H . 51118 1 189 . 1 . 1 41 41 PHE C C 13 177.112 0.3 . 1 . . . . . 41 PHE C . 51118 1 190 . 1 . 1 41 41 PHE CA C 13 59.376 0.3 . 1 . . . . . 41 PHE CA . 51118 1 191 . 1 . 1 41 41 PHE CB C 13 40.694 0.3 . 1 . . . . . 41 PHE CB . 51118 1 192 . 1 . 1 41 41 PHE N N 15 118.645 0.3 . 1 . . . . . 41 PHE N . 51118 1 193 . 1 . 1 42 42 LYS H H 1 8.783 0.020 . 1 . . . . . 42 LYS H . 51118 1 194 . 1 . 1 42 42 LYS C C 13 180.281 0.3 . 1 . . . . . 42 LYS C . 51118 1 195 . 1 . 1 42 42 LYS CA C 13 59.572 0.3 . 1 . . . . . 42 LYS CA . 51118 1 196 . 1 . 1 42 42 LYS CB C 13 32.062 0.3 . 1 . . . . . 42 LYS CB . 51118 1 197 . 1 . 1 42 42 LYS N N 15 118.524 0.3 . 1 . . . . . 42 LYS N . 51118 1 198 . 1 . 1 43 43 GLY H H 1 7.765 0.020 . 1 . . . . . 43 GLY H . 51118 1 199 . 1 . 1 43 43 GLY C C 13 175.851 0.3 . 1 . . . . . 43 GLY C . 51118 1 200 . 1 . 1 43 43 GLY CA C 13 46.730 0.3 . 1 . . . . . 43 GLY CA . 51118 1 201 . 1 . 1 43 43 GLY N N 15 105.754 0.3 . 1 . . . . . 43 GLY N . 51118 1 202 . 1 . 1 44 44 SER H H 1 7.661 0.020 . 1 . . . . . 44 SER H . 51118 1 203 . 1 . 1 44 44 SER C C 13 174.749 0.3 . 1 . . . . . 44 SER C . 51118 1 204 . 1 . 1 44 44 SER CA C 13 58.442 0.3 . 1 . . . . . 44 SER CA . 51118 1 205 . 1 . 1 44 44 SER CB C 13 64.316 0.3 . 1 . . . . . 44 SER CB . 51118 1 206 . 1 . 1 44 44 SER N N 15 116.645 0.3 . 1 . . . . . 44 SER N . 51118 1 207 . 1 . 1 45 45 TRP H H 1 7.743 0.020 . 1 . . . . . 45 TRP H . 51118 1 208 . 1 . 1 45 45 TRP C C 13 175.049 0.3 . 1 . . . . . 45 TRP C . 51118 1 209 . 1 . 1 45 45 TRP CA C 13 59.572 0.3 . 1 . . . . . 45 TRP CA . 51118 1 210 . 1 . 1 45 45 TRP CB C 13 30.515 0.3 . 1 . . . . . 45 TRP CB . 51118 1 211 . 1 . 1 45 45 TRP N N 15 125.774 0.3 . 1 . . . . . 45 TRP N . 51118 1 212 . 1 . 1 46 46 ALA H H 1 8.573 0.020 . 1 . . . . . 46 ALA H . 51118 1 213 . 1 . 1 46 46 ALA C C 13 179.299 0.3 . 1 . . . . . 46 ALA C . 51118 1 214 . 1 . 1 46 46 ALA CA C 13 55.446 0.3 . 1 . . . . . 46 ALA CA . 51118 1 215 . 1 . 1 46 46 ALA CB C 13 18.058 0.3 . 1 . . . . . 46 ALA CB . 51118 1 216 . 1 . 1 46 46 ALA N N 15 116.771 0.3 . 1 . . . . . 46 ALA N . 51118 1 217 . 1 . 1 47 47 THR H H 1 7.375 0.020 . 1 . . . . . 47 THR H . 51118 1 218 . 1 . 1 47 47 THR C C 13 176.731 0.3 . 1 . . . . . 47 THR C . 51118 1 219 . 1 . 1 47 47 THR CA C 13 63.579 0.3 . 1 . . . . . 47 THR CA . 51118 1 220 . 1 . 1 47 47 THR CB C 13 68.903 0.3 . 1 . . . . . 47 THR CB . 51118 1 221 . 1 . 1 47 47 THR N N 15 107.243 0.3 . 1 . . . . . 47 THR N . 51118 1 222 . 1 . 1 48 48 HIS H H 1 8.868 0.020 . 1 . . . . . 48 HIS H . 51118 1 223 . 1 . 1 48 48 HIS C C 13 176.333 0.3 . 1 . . . . . 48 HIS C . 51118 1 224 . 1 . 1 48 48 HIS CA C 13 60.300 0.3 . 1 . . . . . 48 HIS CA . 51118 1 225 . 1 . 1 48 48 HIS CB C 13 28.915 0.3 . 1 . . . . . 48 HIS CB . 51118 1 226 . 1 . 1 48 48 HIS N N 15 124.745 0.3 . 1 . . . . . 48 HIS N . 51118 1 227 . 1 . 1 49 49 LYS H H 1 8.165 0.020 . 1 . . . . . 49 LYS H . 51118 1 228 . 1 . 1 49 49 LYS C C 13 177.429 0.3 . 1 . . . . . 49 LYS C . 51118 1 229 . 1 . 1 49 49 LYS CA C 13 57.924 0.3 . 1 . . . . . 49 LYS CA . 51118 1 230 . 1 . 1 49 49 LYS CB C 13 29.333 0.3 . 1 . . . . . 49 LYS CB . 51118 1 231 . 1 . 1 49 49 LYS N N 15 112.934 0.3 . 1 . . . . . 49 LYS N . 51118 1 232 . 1 . 1 50 50 LEU H H 1 6.774 0.020 . 1 . . . . . 50 LEU H . 51118 1 233 . 1 . 1 50 50 LEU C C 13 179.625 0.3 . 1 . . . . . 50 LEU C . 51118 1 234 . 1 . 1 50 50 LEU CA C 13 56.823 0.3 . 1 . . . . . 50 LEU CA . 51118 1 235 . 1 . 1 50 50 LEU CB C 13 40.537 0.3 . 1 . . . . . 50 LEU CB . 51118 1 236 . 1 . 1 50 50 LEU N N 15 120.378 0.3 . 1 . . . . . 50 LEU N . 51118 1 237 . 1 . 1 51 51 LEU H H 1 7.722 0.020 . 1 . . . . . 51 LEU H . 51118 1 238 . 1 . 1 51 51 LEU C C 13 178.934 0.3 . 1 . . . . . 51 LEU C . 51118 1 239 . 1 . 1 51 51 LEU CA C 13 56.670 0.3 . 1 . . . . . 51 LEU CA . 51118 1 240 . 1 . 1 51 51 LEU CB C 13 41.378 0.3 . 1 . . . . . 51 LEU CB . 51118 1 241 . 1 . 1 51 51 LEU N N 15 118.701 0.3 . 1 . . . . . 51 LEU N . 51118 1 242 . 1 . 1 52 52 HIS H H 1 6.894 0.020 . 1 . . . . . 52 HIS H . 51118 1 243 . 1 . 1 52 52 HIS C C 13 175.421 0.3 . 1 . . . . . 52 HIS C . 51118 1 244 . 1 . 1 52 52 HIS CA C 13 54.570 0.3 . 1 . . . . . 52 HIS CA . 51118 1 245 . 1 . 1 52 52 HIS CB C 13 28.232 0.3 . 1 . . . . . 52 HIS CB . 51118 1 246 . 1 . 1 52 52 HIS N N 15 115.160 0.3 . 1 . . . . . 52 HIS N . 51118 1 247 . 1 . 1 53 53 LYS H H 1 7.157 0.020 . 1 . . . . . 53 LYS H . 51118 1 248 . 1 . 1 53 53 LYS C C 13 176.698 0.3 . 1 . . . . . 53 LYS C . 51118 1 249 . 1 . 1 53 53 LYS CA C 13 57.461 0.3 . 1 . . . . . 53 LYS CA . 51118 1 250 . 1 . 1 53 53 LYS CB C 13 32.774 0.3 . 1 . . . . . 53 LYS CB . 51118 1 251 . 1 . 1 53 53 LYS N N 15 118.801 0.3 . 1 . . . . . 53 LYS N . 51118 1 252 . 1 . 1 54 54 LYS H H 1 7.836 0.020 . 1 . . . . . 54 LYS H . 51118 1 253 . 1 . 1 54 54 LYS C C 13 177.142 0.3 . 1 . . . . . 54 LYS C . 51118 1 254 . 1 . 1 54 54 LYS CA C 13 57.474 0.3 . 1 . . . . . 54 LYS CA . 51118 1 255 . 1 . 1 54 54 LYS CB C 13 32.627 0.3 . 1 . . . . . 54 LYS CB . 51118 1 256 . 1 . 1 54 54 LYS N N 15 120.097 0.3 . 1 . . . . . 54 LYS N . 51118 1 257 . 1 . 1 55 55 ALA H H 1 7.900 0.020 . 1 . . . . . 55 ALA H . 51118 1 258 . 1 . 1 55 55 ALA C C 13 177.813 0.3 . 1 . . . . . 55 ALA C . 51118 1 259 . 1 . 1 55 55 ALA CA C 13 53.198 0.3 . 1 . . . . . 55 ALA CA . 51118 1 260 . 1 . 1 55 55 ALA CB C 13 19.434 0.3 . 1 . . . . . 55 ALA CB . 51118 1 261 . 1 . 1 55 55 ALA N N 15 122.790 0.3 . 1 . . . . . 55 ALA N . 51118 1 262 . 1 . 1 56 56 LYS H H 1 8.047 0.020 . 1 . . . . . 56 LYS H . 51118 1 263 . 1 . 1 56 56 LYS C C 13 176.816 0.3 . 1 . . . . . 56 LYS C . 51118 1 264 . 1 . 1 56 56 LYS CA C 13 57.166 0.3 . 1 . . . . . 56 LYS CA . 51118 1 265 . 1 . 1 56 56 LYS CB C 13 32.891 0.3 . 1 . . . . . 56 LYS CB . 51118 1 266 . 1 . 1 56 56 LYS N N 15 119.086 0.3 . 1 . . . . . 56 LYS N . 51118 1 267 . 1 . 1 57 57 ASP H H 1 8.191 0.020 . 1 . . . . . 57 ASP H . 51118 1 268 . 1 . 1 57 57 ASP C C 13 176.255 0.3 . 1 . . . . . 57 ASP C . 51118 1 269 . 1 . 1 57 57 ASP CA C 13 54.652 0.3 . 1 . . . . . 57 ASP CA . 51118 1 270 . 1 . 1 57 57 ASP CB C 13 40.919 0.3 . 1 . . . . . 57 ASP CB . 51118 1 271 . 1 . 1 57 57 ASP N N 15 120.580 0.3 . 1 . . . . . 57 ASP N . 51118 1 272 . 1 . 1 58 58 GLU H H 1 8.040 0.020 . 1 . . . . . 58 GLU H . 51118 1 273 . 1 . 1 58 58 GLU C C 13 175.495 0.3 . 1 . . . . . 58 GLU C . 51118 1 274 . 1 . 1 58 58 GLU CA C 13 56.517 0.3 . 1 . . . . . 58 GLU CA . 51118 1 275 . 1 . 1 58 58 GLU CB C 13 30.314 0.3 . 1 . . . . . 58 GLU CB . 51118 1 276 . 1 . 1 58 58 GLU N N 15 120.842 0.3 . 1 . . . . . 58 GLU N . 51118 1 277 . 1 . 1 59 59 LYS H H 1 7.865 0.020 . 1 . . . . . 59 LYS H . 51118 1 278 . 1 . 1 59 59 LYS CA C 13 57.664 0.3 . 1 . . . . . 59 LYS CA . 51118 1 279 . 1 . 1 59 59 LYS CB C 13 33.502 0.3 . 1 . . . . . 59 LYS CB . 51118 1 280 . 1 . 1 59 59 LYS N N 15 127.346 0.3 . 1 . . . . . 59 LYS N . 51118 1 stop_ save_