################################### # 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 52019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'backbone assignment of KaiB-RS-3m' _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 2 '3D CBCA(CO)NH' . . . 52019 1 3 '3D HNCO' . . . 52019 1 4 '3D HNCA' . . . 52019 1 5 '3D HNCACB' . . . 52019 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 . . 52019 1 4 $software_4 . . 52019 1 5 $software_5 . . 52019 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 TYR H H 1 7.969 0 . . . . . . . 2 Y H . 52019 1 2 . 1 . 1 2 2 TYR N N 15 121.065 0 . . . . . . . 2 Y N . 52019 1 3 . 1 . 1 3 3 VAL H H 1 8.838 0 . . . . . . . 3 V H . 52019 1 4 . 1 . 1 3 3 VAL CA C 13 61.825 0 . . . . . . . 3 V CA . 52019 1 5 . 1 . 1 3 3 VAL CB C 13 34.742 0 . . . . . . . 3 V CB . 52019 1 6 . 1 . 1 3 3 VAL N N 15 121.451 0 . . . . . . . 3 V N . 52019 1 7 . 1 . 1 4 4 PHE CA C 13 55.737 0 . . . . . . . 4 F CA . 52019 1 8 . 1 . 1 4 4 PHE CB C 13 38.437 0 . . . . . . . 4 F CB . 52019 1 9 . 1 . 1 5 5 ARG CA C 13 55.294 0 . . . . . . . 5 R CA . 52019 1 10 . 1 . 1 5 5 ARG CB C 13 35.427 0 . . . . . . . 5 R CB . 52019 1 11 . 1 . 1 6 6 LEU H H 1 9.01 0 . . . . . . . 6 L H . 52019 1 12 . 1 . 1 6 6 LEU CA C 13 53.128 0 . . . . . . . 6 L CA . 52019 1 13 . 1 . 1 6 6 LEU CB C 13 44.668 0 . . . . . . . 6 L CB . 52019 1 14 . 1 . 1 6 6 LEU N N 15 126.21 0 . . . . . . . 6 L N . 52019 1 15 . 1 . 1 7 7 TYR H H 1 9.504 0 . . . . . . . 7 Y H . 52019 1 16 . 1 . 1 7 7 TYR CA C 13 57.614 0 . . . . . . . 7 Y CA . 52019 1 17 . 1 . 1 7 7 TYR CB C 13 40.218 0 . . . . . . . 7 Y CB . 52019 1 18 . 1 . 1 7 7 TYR N N 15 126.756 0 . . . . . . . 7 Y N . 52019 1 19 . 1 . 1 8 8 VAL H H 1 8.808 0 . . . . . . . 8 V H . 52019 1 20 . 1 . 1 8 8 VAL CA C 13 58.645 0 . . . . . . . 8 V CA . 52019 1 21 . 1 . 1 8 8 VAL CB C 13 36.097 0 . . . . . . . 8 V CB . 52019 1 22 . 1 . 1 8 8 VAL N N 15 114.155 0 . . . . . . . 8 V N . 52019 1 23 . 1 . 1 9 9 ARG H H 1 8.744 0 . . . . . . . 9 R H . 52019 1 24 . 1 . 1 9 9 ARG CA C 13 55.706 0 . . . . . . . 9 R CA . 52019 1 25 . 1 . 1 9 9 ARG CB C 13 31.066 0 . . . . . . . 9 R CB . 52019 1 26 . 1 . 1 9 9 ARG N N 15 122.151 0 . . . . . . . 9 R N . 52019 1 27 . 1 . 1 10 10 GLY H H 1 8.217 0 . . . . . . . 10 G H . 52019 1 28 . 1 . 1 10 10 GLY CA C 13 45.492 0 . . . . . . . 10 G CA . 52019 1 29 . 1 . 1 10 10 GLY N N 15 114.104 0 . . . . . . . 10 G N . 52019 1 30 . 1 . 1 11 11 GLU H H 1 8.425 0 . . . . . . . 11 E H . 52019 1 31 . 1 . 1 11 11 GLU CA C 13 56.475 0 . . . . . . . 11 E CA . 52019 1 32 . 1 . 1 11 11 GLU N N 15 119.686 0 . . . . . . . 11 E N . 52019 1 33 . 1 . 1 12 12 THR H H 1 7.685 0 . . . . . . . 12 T H . 52019 1 34 . 1 . 1 12 12 THR CA C 13 61.561 0 . . . . . . . 12 T CA . 52019 1 35 . 1 . 1 12 12 THR N N 15 112.841 0 . . . . . . . 12 T N . 52019 1 36 . 1 . 1 13 13 HIS H H 1 7.955 0 . . . . . . . 13 H H . 52019 1 37 . 1 . 1 13 13 HIS CA C 13 54.98 0 . . . . . . . 13 H CA . 52019 1 38 . 1 . 1 13 13 HIS N N 15 117.872 0 . . . . . . . 13 H N . 52019 1 39 . 1 . 1 14 14 ALA H H 1 8.288 0 . . . . . . . 14 A H . 52019 1 40 . 1 . 1 14 14 ALA CA C 13 53.712 0 . . . . . . . 14 A CA . 52019 1 41 . 1 . 1 14 14 ALA N N 15 121.447 0 . . . . . . . 14 A N . 52019 1 42 . 1 . 1 15 15 ALA H H 1 7.816 0 . . . . . . . 15 A H . 52019 1 43 . 1 . 1 15 15 ALA CA C 13 54.536 0 . . . . . . . 15 A CA . 52019 1 44 . 1 . 1 15 15 ALA CB C 13 18.59 0 . . . . . . . 15 A CB . 52019 1 45 . 1 . 1 15 15 ALA N N 15 121.137 0 . . . . . . . 15 A N . 52019 1 46 . 1 . 1 16 16 GLU H H 1 7.824 0 . . . . . . . 16 E H . 52019 1 47 . 1 . 1 16 16 GLU CA C 13 59.377 0 . . . . . . . 16 E CA . 52019 1 48 . 1 . 1 16 16 GLU CB C 13 29.62 0 . . . . . . . 16 E CB . 52019 1 49 . 1 . 1 16 16 GLU N N 15 118.548 0 . . . . . . . 16 E N . 52019 1 50 . 1 . 1 17 17 VAL H H 1 7.868 0 . . . . . . . 17 V H . 52019 1 51 . 1 . 1 17 17 VAL CA C 13 65.489 0 . . . . . . . 17 V CA . 52019 1 52 . 1 . 1 17 17 VAL CB C 13 32.133 0 . . . . . . . 17 V CB . 52019 1 53 . 1 . 1 17 17 VAL N N 15 119.716 0 . . . . . . . 17 V N . 52019 1 54 . 1 . 1 18 18 ALA H H 1 7.815 0 . . . . . . . 18 A H . 52019 1 55 . 1 . 1 18 18 ALA CA C 13 54.548 0 . . . . . . . 18 A CA . 52019 1 56 . 1 . 1 18 18 ALA CB C 13 17.936 0 . . . . . . . 18 A CB . 52019 1 57 . 1 . 1 18 18 ALA N N 15 122.679 0 . . . . . . . 18 A N . 52019 1 58 . 1 . 1 19 19 LEU H H 1 8.046 0 . . . . . . . 19 L H . 52019 1 59 . 1 . 1 19 19 LEU CA C 13 57.921 0 . . . . . . . 19 L CA . 52019 1 60 . 1 . 1 19 19 LEU CB C 13 42.132 0 . . . . . . . 19 L CB . 52019 1 61 . 1 . 1 19 19 LEU N N 15 118.992 0 . . . . . . . 19 L N . 52019 1 62 . 1 . 1 20 20 LYS H H 1 7.798 0 . . . . . . . 20 K H . 52019 1 63 . 1 . 1 20 20 LYS CA C 13 59.77 0 . . . . . . . 20 K CA . 52019 1 64 . 1 . 1 20 20 LYS N N 15 119.619 0 . . . . . . . 20 K N . 52019 1 65 . 1 . 1 21 21 ASN H H 1 8.152 0 . . . . . . . 21 N H . 52019 1 66 . 1 . 1 21 21 ASN CA C 13 55.924 0 . . . . . . . 21 N CA . 52019 1 67 . 1 . 1 21 21 ASN CB C 13 38.055 0 . . . . . . . 21 N CB . 52019 1 68 . 1 . 1 21 21 ASN N N 15 116.959 0 . . . . . . . 21 N N . 52019 1 69 . 1 . 1 22 22 LEU H H 1 8.194 0 . . . . . . . 22 L H . 52019 1 70 . 1 . 1 22 22 LEU CA C 13 55.885 0 . . . . . . . 22 L CA . 52019 1 71 . 1 . 1 22 22 LEU CB C 13 41.567 0 . . . . . . . 22 L CB . 52019 1 72 . 1 . 1 22 22 LEU N N 15 121.239 0 . . . . . . . 22 L N . 52019 1 73 . 1 . 1 23 23 HIS H H 1 8.487 0 . . . . . . . 23 H H . 52019 1 74 . 1 . 1 23 23 HIS CA C 13 54.946 0 . . . . . . . 23 H CA . 52019 1 75 . 1 . 1 23 23 HIS CB C 13 30.265 0 . . . . . . . 23 H CB . 52019 1 76 . 1 . 1 23 23 HIS N N 15 118.293 0 . . . . . . . 23 H N . 52019 1 77 . 1 . 1 24 24 ASP H H 1 8.148 0 . . . . . . . 24 D H . 52019 1 78 . 1 . 1 24 24 ASP CA C 13 57.761 0 . . . . . . . 24 D CA . 52019 1 79 . 1 . 1 24 24 ASP CB C 13 40.287 0 . . . . . . . 24 D CB . 52019 1 80 . 1 . 1 24 24 ASP N N 15 120.277 0 . . . . . . . 24 D N . 52019 1 81 . 1 . 1 25 25 LEU H H 1 7.772 0 . . . . . . . 25 L H . 52019 1 82 . 1 . 1 25 25 LEU CA C 13 56.966 0 . . . . . . . 25 L CA . 52019 1 83 . 1 . 1 25 25 LEU N N 15 118.72 0 . . . . . . . 25 L N . 52019 1 84 . 1 . 1 26 26 LEU H H 1 8.82 0 . . . . . . . 26 L H . 52019 1 85 . 1 . 1 26 26 LEU CA C 13 58.243 0 . . . . . . . 26 L CA . 52019 1 86 . 1 . 1 26 26 LEU CB C 13 40.63 0 . . . . . . . 26 L CB . 52019 1 87 . 1 . 1 26 26 LEU N N 15 119.605 0 . . . . . . . 26 L N . 52019 1 88 . 1 . 1 27 27 SER H H 1 8.388 0 . . . . . . . 27 S H . 52019 1 89 . 1 . 1 27 27 SER CA C 13 61.681 0 . . . . . . . 27 S CA . 52019 1 90 . 1 . 1 27 27 SER CB C 13 63.256 0 . . . . . . . 27 S CB . 52019 1 91 . 1 . 1 27 27 SER N N 15 112.135 0 . . . . . . . 27 S N . 52019 1 92 . 1 . 1 28 28 SER H H 1 7.396 0 . . . . . . . 28 S H . 52019 1 93 . 1 . 1 28 28 SER CA C 13 59.992 0 . . . . . . . 28 S CA . 52019 1 94 . 1 . 1 28 28 SER N N 15 113.967 0 . . . . . . . 28 S N . 52019 1 95 . 1 . 1 29 29 ALA H H 1 7.758 0 . . . . . . . 29 A H . 52019 1 96 . 1 . 1 29 29 ALA CA C 13 53.559 0 . . . . . . . 29 A CA . 52019 1 97 . 1 . 1 29 29 ALA CB C 13 20.607 0 . . . . . . . 29 A CB . 52019 1 98 . 1 . 1 29 29 ALA N N 15 122.446 0 . . . . . . . 29 A N . 52019 1 99 . 1 . 1 30 30 LEU H H 1 8.06 0 . . . . . . . 30 L H . 52019 1 100 . 1 . 1 30 30 LEU CA C 13 54.99 0 . . . . . . . 30 L CA . 52019 1 101 . 1 . 1 30 30 LEU CB C 13 42.358 0 . . . . . . . 30 L CB . 52019 1 102 . 1 . 1 30 30 LEU N N 15 117.442 0 . . . . . . . 30 L N . 52019 1 103 . 1 . 1 31 31 LYS H H 1 8.037 0 . . . . . . . 31 K H . 52019 1 104 . 1 . 1 31 31 LYS CA C 13 62.509 0 . . . . . . . 31 K CA . 52019 1 105 . 1 . 1 31 31 LYS N N 15 120.672 0 . . . . . . . 31 K N . 52019 1 106 . 1 . 1 32 32 VAL H H 1 8.144 0 . . . . . . . 32 V H . 52019 1 107 . 1 . 1 32 32 VAL N N 15 120.617 0 . . . . . . . 32 V N . 52019 1 108 . 1 . 1 34 34 TYR H H 1 7.785 0 . . . . . . . 34 Y H . 52019 1 109 . 1 . 1 34 34 TYR CA C 13 55.474 0 . . . . . . . 34 Y CA . 52019 1 110 . 1 . 1 34 34 TYR CB C 13 42.79 0 . . . . . . . 34 Y CB . 52019 1 111 . 1 . 1 34 34 TYR N N 15 115.02 0 . . . . . . . 34 Y N . 52019 1 112 . 1 . 1 35 35 THR H H 1 8.683 0 . . . . . . . 35 T H . 52019 1 113 . 1 . 1 35 35 THR CA C 13 60.731 0 . . . . . . . 35 T CA . 52019 1 114 . 1 . 1 35 35 THR CB C 13 71.453 0 . . . . . . . 35 T CB . 52019 1 115 . 1 . 1 35 35 THR N N 15 114.687 0 . . . . . . . 35 T N . 52019 1 116 . 1 . 1 36 36 LEU H H 1 8.899 0 . . . . . . . 36 L H . 52019 1 117 . 1 . 1 36 36 LEU CB C 13 45.334 0 . . . . . . . 36 L CB . 52019 1 118 . 1 . 1 36 36 LEU N N 15 128.387 0 . . . . . . . 36 L N . 52019 1 119 . 1 . 1 37 37 LYS H H 1 8.208 0 . . . . . . . 37 K H . 52019 1 120 . 1 . 1 37 37 LYS CA C 13 54.294 0 . . . . . . . 37 K CA . 52019 1 121 . 1 . 1 37 37 LYS CB C 13 35.154 0 . . . . . . . 37 K CB . 52019 1 122 . 1 . 1 37 37 LYS N N 15 127.587 0 . . . . . . . 37 K N . 52019 1 123 . 1 . 1 38 38 VAL H H 1 8.702 0 . . . . . . . 38 V H . 52019 1 124 . 1 . 1 38 38 VAL CA C 13 61.917 0 . . . . . . . 38 V CA . 52019 1 125 . 1 . 1 38 38 VAL CB C 13 32.508 0 . . . . . . . 38 V CB . 52019 1 126 . 1 . 1 38 38 VAL N N 15 126.384 0 . . . . . . . 38 V N . 52019 1 127 . 1 . 1 39 39 VAL H H 1 9.286 0 . . . . . . . 39 V H . 52019 1 128 . 1 . 1 39 39 VAL CA C 13 61.272 0 . . . . . . . 39 V CA . 52019 1 129 . 1 . 1 39 39 VAL CB C 13 34.055 0 . . . . . . . 39 V CB . 52019 1 130 . 1 . 1 39 39 VAL N N 15 130.522 0 . . . . . . . 39 V N . 52019 1 131 . 1 . 1 40 40 ASP H H 1 8.761 0 . . . . . . . 40 D H . 52019 1 132 . 1 . 1 40 40 ASP CA C 13 51.861 0 . . . . . . . 40 D CA . 52019 1 133 . 1 . 1 40 40 ASP CB C 13 41.249 0 . . . . . . . 40 D CB . 52019 1 134 . 1 . 1 40 40 ASP N N 15 126.965 0 . . . . . . . 40 D N . 52019 1 135 . 1 . 1 41 41 VAL H H 1 9.262 0 . . . . . . . 41 V H . 52019 1 136 . 1 . 1 41 41 VAL CA C 13 64.827 0 . . . . . . . 41 V CA . 52019 1 137 . 1 . 1 41 41 VAL N N 15 123.1 0 . . . . . . . 41 V N . 52019 1 138 . 1 . 1 42 42 THR H H 1 8.781 0 . . . . . . . 42 T H . 52019 1 139 . 1 . 1 42 42 THR CA C 13 64.036 0 . . . . . . . 42 T CA . 52019 1 140 . 1 . 1 42 42 THR CB C 13 68.819 0 . . . . . . . 42 T CB . 52019 1 141 . 1 . 1 42 42 THR N N 15 112.171 0 . . . . . . . 42 T N . 52019 1 142 . 1 . 1 43 43 LYS H H 1 7.359 0 . . . . . . . 43 K H . 52019 1 143 . 1 . 1 43 43 LYS CA C 13 56.726 0 . . . . . . . 43 K CA . 52019 1 144 . 1 . 1 43 43 LYS CB C 13 34.525 0 . . . . . . . 43 K CB . 52019 1 145 . 1 . 1 43 43 LYS N N 15 120.517 0 . . . . . . . 43 K N . 52019 1 146 . 1 . 1 44 44 GLN H H 1 7.85 0 . . . . . . . 44 Q H . 52019 1 147 . 1 . 1 44 44 GLN CA C 13 53.586 0 . . . . . . . 44 Q CA . 52019 1 148 . 1 . 1 44 44 GLN CB C 13 29.984 0 . . . . . . . 44 Q CB . 52019 1 149 . 1 . 1 44 44 GLN N N 15 115.844 0 . . . . . . . 44 Q N . 52019 1 150 . 1 . 1 45 45 PRO CA C 13 65.195 0 . . . . . . . 45 P CA . 52019 1 151 . 1 . 1 46 46 ASP H H 1 8.848 0 . . . . . . . 46 D H . 52019 1 152 . 1 . 1 46 46 ASP CA C 13 56.355 0 . . . . . . . 46 D CA . 52019 1 153 . 1 . 1 46 46 ASP CB C 13 39.333 0 . . . . . . . 46 D CB . 52019 1 154 . 1 . 1 46 46 ASP N N 15 118.009 0 . . . . . . . 46 D N . 52019 1 155 . 1 . 1 47 47 LEU H H 1 7.376 0 . . . . . . . 47 L H . 52019 1 156 . 1 . 1 47 47 LEU CA C 13 57.627 0 . . . . . . . 47 L CA . 52019 1 157 . 1 . 1 47 47 LEU N N 15 122.421 0 . . . . . . . 47 L N . 52019 1 158 . 1 . 1 48 48 ALA H H 1 7.203 0 . . . . . . . 48 A H . 52019 1 159 . 1 . 1 48 48 ALA CA C 13 54.838 0 . . . . . . . 48 A CA . 52019 1 160 . 1 . 1 48 48 ALA N N 15 119.131 0 . . . . . . . 48 A N . 52019 1 161 . 1 . 1 49 49 GLU H H 1 7.904 0 . . . . . . . 49 E H . 52019 1 162 . 1 . 1 49 49 GLU CB C 13 29.482 0 . . . . . . . 49 E CB . 52019 1 163 . 1 . 1 49 49 GLU N N 15 117.26 0 . . . . . . . 49 E N . 52019 1 164 . 1 . 1 50 50 LYS H H 1 7.779 0 . . . . . . . 50 K H . 52019 1 165 . 1 . 1 50 50 LYS CA C 13 59.339 0 . . . . . . . 50 K CA . 52019 1 166 . 1 . 1 50 50 LYS N N 15 121.538 0 . . . . . . . 50 K N . 52019 1 167 . 1 . 1 51 51 ASP H H 1 7.66 0 . . . . . . . 51 D H . 52019 1 168 . 1 . 1 51 51 ASP CA C 13 54.373 0 . . . . . . . 51 D CA . 52019 1 169 . 1 . 1 51 51 ASP CB C 13 40.498 0 . . . . . . . 51 D CB . 52019 1 170 . 1 . 1 51 51 ASP N N 15 117.082 0 . . . . . . . 51 D N . 52019 1 171 . 1 . 1 52 52 GLN H H 1 7.774 0 . . . . . . . 52 Q H . 52019 1 172 . 1 . 1 52 52 GLN CA C 13 56.496 0 . . . . . . . 52 Q CA . 52019 1 173 . 1 . 1 52 52 GLN CB C 13 26.006 0 . . . . . . . 52 Q CB . 52019 1 174 . 1 . 1 52 52 GLN N N 15 116.496 0 . . . . . . . 52 Q N . 52019 1 175 . 1 . 1 53 53 VAL H H 1 8.004 0 . . . . . . . 53 V H . 52019 1 176 . 1 . 1 53 53 VAL CA C 13 63.27 0 . . . . . . . 53 V CA . 52019 1 177 . 1 . 1 53 53 VAL CB C 13 31.742 0 . . . . . . . 53 V CB . 52019 1 178 . 1 . 1 53 53 VAL N N 15 119.927 0 . . . . . . . 53 V N . 52019 1 179 . 1 . 1 54 54 GLN H H 1 8.524 0 . . . . . . . 54 Q H . 52019 1 180 . 1 . 1 54 54 GLN CA C 13 55.778 0 . . . . . . . 54 Q CA . 52019 1 181 . 1 . 1 54 54 GLN CB C 13 30.695 0 . . . . . . . 54 Q CB . 52019 1 182 . 1 . 1 54 54 GLN N N 15 126.812 0 . . . . . . . 54 Q N . 52019 1 183 . 1 . 1 55 55 ALA H H 1 7.761 0 . . . . . . . 55 A H . 52019 1 184 . 1 . 1 55 55 ALA CA C 13 51.397 0 . . . . . . . 55 A CA . 52019 1 185 . 1 . 1 55 55 ALA CB C 13 21.535 0 . . . . . . . 55 A CB . 52019 1 186 . 1 . 1 55 55 ALA N N 15 122.337 0 . . . . . . . 55 A N . 52019 1 187 . 1 . 1 56 56 THR H H 1 8.243 0 . . . . . . . 56 T H . 52019 1 188 . 1 . 1 56 56 THR CA C 13 57.892 0 . . . . . . . 56 T CA . 52019 1 189 . 1 . 1 56 56 THR N N 15 108.882 0 . . . . . . . 56 T N . 52019 1 190 . 1 . 1 57 57 PRO CA C 13 62.267 0 . . . . . . . 57 P CA . 52019 1 191 . 1 . 1 58 58 THR H H 1 8.445 0 . . . . . . . 58 T H . 52019 1 192 . 1 . 1 58 58 THR CA C 13 62.802 0 . . . . . . . 58 T CA . 52019 1 193 . 1 . 1 58 58 THR CB C 13 73.147 0 . . . . . . . 58 T CB . 52019 1 194 . 1 . 1 58 58 THR N N 15 117.361 0 . . . . . . . 58 T N . 52019 1 195 . 1 . 1 59 59 LEU H H 1 9.335 0 . . . . . . . 59 L H . 52019 1 196 . 1 . 1 59 59 LEU CA C 13 53.434 0 . . . . . . . 59 L CA . 52019 1 197 . 1 . 1 59 59 LEU CB C 13 45.591 0 . . . . . . . 59 L CB . 52019 1 198 . 1 . 1 59 59 LEU N N 15 130.636 0 . . . . . . . 59 L N . 52019 1 199 . 1 . 1 60 60 VAL H H 1 9.779 0 . . . . . . . 60 V H . 52019 1 200 . 1 . 1 60 60 VAL CA C 13 61.025 0 . . . . . . . 60 V CA . 52019 1 201 . 1 . 1 60 60 VAL CB C 13 35.4 0 . . . . . . . 60 V CB . 52019 1 202 . 1 . 1 60 60 VAL N N 15 126.617 0 . . . . . . . 60 V N . 52019 1 203 . 1 . 1 61 61 ARG H H 1 9.467 0 . . . . . . . 61 R H . 52019 1 204 . 1 . 1 61 61 ARG CA C 13 55.794 0 . . . . . . . 61 R CA . 52019 1 205 . 1 . 1 61 61 ARG N N 15 128.096 0 . . . . . . . 61 R N . 52019 1 206 . 1 . 1 62 62 VAL H H 1 8.466 0 . . . . . . . 62 V H . 52019 1 207 . 1 . 1 62 62 VAL CA C 13 63.097 0 . . . . . . . 62 V CA . 52019 1 208 . 1 . 1 62 62 VAL CB C 13 32.731 0 . . . . . . . 62 V CB . 52019 1 209 . 1 . 1 62 62 VAL N N 15 125.046 0 . . . . . . . 62 V N . 52019 1 210 . 1 . 1 63 63 TYR H H 1 7.463 0 . . . . . . . 63 Y H . 52019 1 211 . 1 . 1 63 63 TYR CA C 13 56.147 0 . . . . . . . 63 Y CA . 52019 1 212 . 1 . 1 63 63 TYR N N 15 117.552 0 . . . . . . . 63 Y N . 52019 1 213 . 1 . 1 67 67 VAL H H 1 8.307 0 . . . . . . . 67 V H . 52019 1 214 . 1 . 1 67 67 VAL CA C 13 63.38 0 . . . . . . . 67 V CA . 52019 1 215 . 1 . 1 67 67 VAL CB C 13 31.915 0 . . . . . . . 67 V CB . 52019 1 216 . 1 . 1 67 67 VAL N N 15 121.59 0 . . . . . . . 67 V N . 52019 1 217 . 1 . 1 68 68 ARG H H 1 7.706 0 . . . . . . . 68 R H . 52019 1 218 . 1 . 1 68 68 ARG CA C 13 54.161 0 . . . . . . . 68 R CA . 52019 1 219 . 1 . 1 68 68 ARG CB C 13 36.009 0 . . . . . . . 68 R CB . 52019 1 220 . 1 . 1 68 68 ARG N N 15 125.027 0 . . . . . . . 68 R N . 52019 1 221 . 1 . 1 69 69 ARG H H 1 8.885 0 . . . . . . . 69 R H . 52019 1 222 . 1 . 1 69 69 ARG CA C 13 54.581 0 . . . . . . . 69 R CA . 52019 1 223 . 1 . 1 69 69 ARG CB C 13 34.16 0 . . . . . . . 69 R CB . 52019 1 224 . 1 . 1 69 69 ARG N N 15 119.36 0 . . . . . . . 69 R N . 52019 1 225 . 1 . 1 70 70 LEU H H 1 9.163 0 . . . . . . . 70 L H . 52019 1 226 . 1 . 1 70 70 LEU CB C 13 46.405 0 . . . . . . . 70 L CB . 52019 1 227 . 1 . 1 70 70 LEU N N 15 123.49 0 . . . . . . . 70 L N . 52019 1 228 . 1 . 1 71 71 VAL H H 1 8.7 0 . . . . . . . 71 V H . 52019 1 229 . 1 . 1 71 71 VAL CA C 13 61.726 0 . . . . . . . 71 V CA . 52019 1 230 . 1 . 1 71 71 VAL CB C 13 33.267 0 . . . . . . . 71 V CB . 52019 1 231 . 1 . 1 71 71 VAL N N 15 126.273 0 . . . . . . . 71 V N . 52019 1 232 . 1 . 1 72 72 GLY H H 1 8.495 0 . . . . . . . 72 G H . 52019 1 233 . 1 . 1 72 72 GLY CA C 13 45.06 0 . . . . . . . 72 G CA . 52019 1 234 . 1 . 1 72 72 GLY N N 15 114.401 0 . . . . . . . 72 G N . 52019 1 235 . 1 . 1 73 73 GLN H H 1 8.23 0 . . . . . . . 73 Q H . 52019 1 236 . 1 . 1 73 73 GLN CA C 13 56.218 0 . . . . . . . 73 Q CA . 52019 1 237 . 1 . 1 73 73 GLN CB C 13 28.456 0 . . . . . . . 73 Q CB . 52019 1 238 . 1 . 1 73 73 GLN N N 15 118.974 0 . . . . . . . 73 Q N . 52019 1 239 . 1 . 1 74 74 LEU H H 1 7.499 0 . . . . . . . 74 L H . 52019 1 240 . 1 . 1 74 74 LEU CA C 13 55.133 0 . . . . . . . 74 L CA . 52019 1 241 . 1 . 1 74 74 LEU CB C 13 41.453 0 . . . . . . . 74 L CB . 52019 1 242 . 1 . 1 74 74 LEU N N 15 116.538 0 . . . . . . . 74 L N . 52019 1 243 . 1 . 1 75 75 ASP H H 1 7.556 0 . . . . . . . 75 D H . 52019 1 244 . 1 . 1 75 75 ASP N N 15 117.325 0 . . . . . . . 75 D N . 52019 1 245 . 1 . 1 76 76 HIS H H 1 7.951 0 . . . . . . . 76 H H . 52019 1 246 . 1 . 1 76 76 HIS CA C 13 58.479 0 . . . . . . . 76 H CA . 52019 1 247 . 1 . 1 76 76 HIS N N 15 119.234 0 . . . . . . . 76 H N . 52019 1 248 . 1 . 1 77 77 ARG H H 1 8.145 0 . . . . . . . 77 R H . 52019 1 249 . 1 . 1 77 77 ARG CA C 13 54.311 0 . . . . . . . 77 R CA . 52019 1 250 . 1 . 1 77 77 ARG N N 15 120.861 0 . . . . . . . 77 R N . 52019 1 251 . 1 . 1 78 78 TYR H H 1 8.414 0 . . . . . . . 78 Y H . 52019 1 252 . 1 . 1 78 78 TYR CA C 13 59.983 0 . . . . . . . 78 Y CA . 52019 1 253 . 1 . 1 78 78 TYR CB C 13 37.701 0 . . . . . . . 78 Y CB . 52019 1 254 . 1 . 1 78 78 TYR N N 15 118.02 0 . . . . . . . 78 Y N . 52019 1 255 . 1 . 1 79 79 ARG H H 1 7.826 0 . . . . . . . 79 R H . 52019 1 256 . 1 . 1 79 79 ARG CA C 13 60.007 0 . . . . . . . 79 R CA . 52019 1 257 . 1 . 1 79 79 ARG N N 15 120.489 0 . . . . . . . 79 R N . 52019 1 258 . 1 . 1 80 80 LEU H H 1 8.185 0 . . . . . . . 80 L H . 52019 1 259 . 1 . 1 80 80 LEU CA C 13 54.642 0 . . . . . . . 80 L CA . 52019 1 260 . 1 . 1 80 80 LEU CB C 13 41.21 0 . . . . . . . 80 L CB . 52019 1 261 . 1 . 1 80 80 LEU N N 15 120.43 0 . . . . . . . 80 L N . 52019 1 262 . 1 . 1 81 81 GLN H H 1 8.111 0 . . . . . . . 81 Q H . 52019 1 263 . 1 . 1 81 81 GLN CA C 13 55.893 0 . . . . . . . 81 Q CA . 52019 1 264 . 1 . 1 81 81 GLN CB C 13 29.498 0 . . . . . . . 81 Q CB . 52019 1 265 . 1 . 1 81 81 GLN N N 15 119.975 0 . . . . . . . 81 Q N . 52019 1 266 . 1 . 1 82 82 HIS CB C 13 32.642 0 . . . . . . . 82 H CB . 52019 1 267 . 1 . 1 83 83 LEU H H 1 8.224 0 . . . . . . . 83 L H . 52019 1 268 . 1 . 1 83 83 LEU CA C 13 55.399 0 . . . . . . . 83 L CA . 52019 1 269 . 1 . 1 83 83 LEU CB C 13 41.67 0 . . . . . . . 83 L CB . 52019 1 270 . 1 . 1 83 83 LEU N N 15 122.624 0 . . . . . . . 83 L N . 52019 1 271 . 1 . 1 84 84 LEU H H 1 8.135 0 . . . . . . . 84 L H . 52019 1 272 . 1 . 1 84 84 LEU CA C 13 53.055 0 . . . . . . . 84 L CA . 52019 1 273 . 1 . 1 84 84 LEU N N 15 114.7 0 . . . . . . . 84 L N . 52019 1 274 . 1 . 1 85 85 SER H H 1 7.51 0 . . . . . . . 85 S H . 52019 1 275 . 1 . 1 85 85 SER CA C 13 56.123 0 . . . . . . . 85 S CA . 52019 1 276 . 1 . 1 85 85 SER CB C 13 64.581 0 . . . . . . . 85 S CB . 52019 1 277 . 1 . 1 85 85 SER N N 15 113.881 0 . . . . . . . 85 S N . 52019 1 stop_ save_