################################### # 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 53357 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Complex assign 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' . . . 53357 1 2 '3D HNCA' . . . 53357 1 3 '3D HNCACB' . . . 53357 1 4 '3D CBCA(CO)NH' . . . 53357 1 5 '3D HN(CA)CO' . . . 53357 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 . . 53357 1 2 $software_2 . . 53357 1 3 $software_3 . . 53357 1 4 $software_4 . . 53357 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 MET CA C 13 55.394 0.000 . 1 . . . . . 2 M CA . 53357 1 2 . 1 . 1 2 2 MET CB C 13 32.967 0.000 . 1 . . . . . 2 M CB . 53357 1 3 . 1 . 1 3 3 ILE H H 1 8.027 0.002 . 1 . . . . . 3 I H . 53357 1 4 . 1 . 1 3 3 ILE CA C 13 60.805 0.000 . 1 . . . . . 3 I CA . 53357 1 5 . 1 . 1 3 3 ILE CB C 13 38.585 0.000 . 1 . . . . . 3 I CB . 53357 1 6 . 1 . 1 3 3 ILE N N 15 121.991 0.076 . 1 . . . . . 3 I N . 53357 1 7 . 1 . 1 4 4 PHE H H 1 7.991 0.000 . 1 . . . . . 4 F H . 53357 1 8 . 1 . 1 4 4 PHE CA C 13 57.494 0.000 . 1 . . . . . 4 F CA . 53357 1 9 . 1 . 1 4 4 PHE CB C 13 41.159 0.000 . 1 . . . . . 4 F CB . 53357 1 10 . 1 . 1 4 4 PHE N N 15 123.786 0.085 . 1 . . . . . 4 F N . 53357 1 11 . 1 . 1 5 5 LYS H H 1 8.561 0.005 . 1 . . . . . 5 K H . 53357 1 12 . 1 . 1 5 5 LYS CA C 13 54.219 0.000 . 1 . . . . . 5 K CA . 53357 1 13 . 1 . 1 5 5 LYS CB C 13 35.313 0.000 . 1 . . . . . 5 K CB . 53357 1 14 . 1 . 1 5 5 LYS N N 15 119.938 0.120 . 1 . . . . . 5 K N . 53357 1 15 . 1 . 1 6 6 VAL H H 1 8.357 0.002 . 1 . . . . . 6 V H . 53357 1 16 . 1 . 1 6 6 VAL CA C 13 65.670 0.000 . 1 . . . . . 6 V CA . 53357 1 17 . 1 . 1 6 6 VAL N N 15 121.310 0.104 . 1 . . . . . 6 V N . 53357 1 18 . 1 . 1 7 7 GLY H H 1 9.093 0.004 . 1 . . . . . 7 G H . 53357 1 19 . 1 . 1 7 7 GLY CA C 13 44.597 0.000 . 1 . . . . . 7 G CA . 53357 1 20 . 1 . 1 7 7 GLY N N 15 116.520 0.098 . 1 . . . . . 7 G N . 53357 1 21 . 1 . 1 8 8 ASP H H 1 8.001 0.004 . 1 . . . . . 8 D H . 53357 1 22 . 1 . 1 8 8 ASP CA C 13 55.018 0.000 . 1 . . . . . 8 D CA . 53357 1 23 . 1 . 1 8 8 ASP CB C 13 41.833 0.000 . 1 . . . . . 8 D CB . 53357 1 24 . 1 . 1 8 8 ASP N N 15 121.583 0.092 . 1 . . . . . 8 D N . 53357 1 25 . 1 . 1 9 9 THR H H 1 8.438 0.002 . 1 . . . . . 9 T H . 53357 1 26 . 1 . 1 9 9 THR CA C 13 62.048 0.000 . 1 . . . . . 9 T CA . 53357 1 27 . 1 . 1 9 9 THR CB C 13 70.107 0.000 . 1 . . . . . 9 T CB . 53357 1 28 . 1 . 1 9 9 THR N N 15 115.746 0.095 . 1 . . . . . 9 T N . 53357 1 29 . 1 . 1 10 10 VAL H H 1 8.974 0.004 . 1 . . . . . 10 V H . 53357 1 30 . 1 . 1 10 10 VAL CA C 13 58.467 0.000 . 1 . . . . . 10 V CA . 53357 1 31 . 1 . 1 10 10 VAL CB C 13 34.890 0.000 . 1 . . . . . 10 V CB . 53357 1 32 . 1 . 1 10 10 VAL N N 15 119.025 0.097 . 1 . . . . . 10 V N . 53357 1 33 . 1 . 1 11 11 VAL H H 1 8.682 0.004 . 1 . . . . . 11 V H . 53357 1 34 . 1 . 1 11 11 VAL CA C 13 61.899 0.000 . 1 . . . . . 11 V CA . 53357 1 35 . 1 . 1 11 11 VAL CB C 13 33.538 0.000 . 1 . . . . . 11 V CB . 53357 1 36 . 1 . 1 11 11 VAL N N 15 119.804 0.000 . 1 . . . . . 11 V N . 53357 1 37 . 1 . 1 12 12 TYR H H 1 8.487 0.004 . 1 . . . . . 12 Y H . 53357 1 38 . 1 . 1 12 12 TYR CA C 13 54.820 0.000 . 1 . . . . . 12 Y CA . 53357 1 39 . 1 . 1 12 12 TYR CB C 13 42.624 0.000 . 1 . . . . . 12 Y CB . 53357 1 40 . 1 . 1 12 12 TYR N N 15 130.149 0.096 . 1 . . . . . 12 Y N . 53357 1 41 . 1 . 1 15 15 HIS H H 1 8.403 0.007 . 1 . . . . . 15 H H . 53357 1 42 . 1 . 1 15 15 HIS CA C 13 57.585 0.000 . 1 . . . . . 15 H CA . 53357 1 43 . 1 . 1 15 15 HIS CB C 13 32.693 0.000 . 1 . . . . . 15 H CB . 53357 1 44 . 1 . 1 15 15 HIS N N 15 118.552 0.080 . 1 . . . . . 15 H N . 53357 1 45 . 1 . 1 16 16 GLY H H 1 8.478 0.003 . 1 . . . . . 16 G H . 53357 1 46 . 1 . 1 16 16 GLY CA C 13 44.841 0.000 . 1 . . . . . 16 G CA . 53357 1 47 . 1 . 1 16 16 GLY N N 15 108.304 0.106 . 1 . . . . . 16 G N . 53357 1 48 . 1 . 1 17 17 ALA H H 1 8.292 0.002 . 1 . . . . . 17 A H . 53357 1 49 . 1 . 1 17 17 ALA CA C 13 52.566 0.000 . 1 . . . . . 17 A CA . 53357 1 50 . 1 . 1 17 17 ALA CB C 13 18.812 0.000 . 1 . . . . . 17 A CB . 53357 1 51 . 1 . 1 17 17 ALA N N 15 124.563 0.134 . 1 . . . . . 17 A N . 53357 1 52 . 1 . 1 18 18 ALA H H 1 9.354 0.003 . 1 . . . . . 18 A H . 53357 1 53 . 1 . 1 18 18 ALA CA C 13 50.867 0.000 . 1 . . . . . 18 A CA . 53357 1 54 . 1 . 1 18 18 ALA CB C 13 18.533 0.000 . 1 . . . . . 18 A CB . 53357 1 55 . 1 . 1 18 18 ALA N N 15 125.021 0.095 . 1 . . . . . 18 A N . 53357 1 56 . 1 . 1 19 19 LEU H H 1 8.090 0.005 . 1 . . . . . 19 L H . 53357 1 57 . 1 . 1 19 19 LEU CA C 13 53.316 0.000 . 1 . . . . . 19 L CA . 53357 1 58 . 1 . 1 19 19 LEU CB C 13 45.984 0.000 . 1 . . . . . 19 L CB . 53357 1 59 . 1 . 1 19 19 LEU N N 15 122.026 0.136 . 1 . . . . . 19 L N . 53357 1 60 . 1 . 1 20 20 ILE H H 1 8.777 0.004 . 1 . . . . . 20 I H . 53357 1 61 . 1 . 1 20 20 ILE CA C 13 62.777 0.000 . 1 . . . . . 20 I CA . 53357 1 62 . 1 . 1 20 20 ILE CB C 13 37.269 0.000 . 1 . . . . . 20 I CB . 53357 1 63 . 1 . 1 20 20 ILE N N 15 122.546 0.114 . 1 . . . . . 20 I N . 53357 1 64 . 1 . 1 21 21 GLU H H 1 9.351 0.002 . 1 . . . . . 21 E H . 53357 1 65 . 1 . 1 21 21 GLU CA C 13 57.534 0.000 . 1 . . . . . 21 E CA . 53357 1 66 . 1 . 1 21 21 GLU N N 15 131.891 0.139 . 1 . . . . . 21 E N . 53357 1 67 . 1 . 1 22 22 ALA H H 1 7.871 0.006 . 1 . . . . . 22 A H . 53357 1 68 . 1 . 1 22 22 ALA CA C 13 51.762 0.000 . 1 . . . . . 22 A CA . 53357 1 69 . 1 . 1 22 22 ALA CB C 13 21.382 0.000 . 1 . . . . . 22 A CB . 53357 1 70 . 1 . 1 22 22 ALA N N 15 118.150 0.086 . 1 . . . . . 22 A N . 53357 1 71 . 1 . 1 23 23 ILE H H 1 8.404 0.002 . 1 . . . . . 23 I H . 53357 1 72 . 1 . 1 23 23 ILE CA C 13 61.311 0.000 . 1 . . . . . 23 I CA . 53357 1 73 . 1 . 1 23 23 ILE CB C 13 40.339 0.000 . 1 . . . . . 23 I CB . 53357 1 74 . 1 . 1 23 23 ILE N N 15 120.075 0.114 . 1 . . . . . 23 I N . 53357 1 75 . 1 . 1 24 24 GLU H H 1 9.226 0.005 . 1 . . . . . 24 E H . 53357 1 76 . 1 . 1 24 24 GLU CA C 13 54.155 0.000 . 1 . . . . . 24 E CA . 53357 1 77 . 1 . 1 24 24 GLU CB C 13 33.671 0.000 . 1 . . . . . 24 E CB . 53357 1 78 . 1 . 1 24 24 GLU N N 15 127.591 0.118 . 1 . . . . . 24 E N . 53357 1 79 . 1 . 1 25 25 THR H H 1 8.652 0.003 . 1 . . . . . 25 T H . 53357 1 80 . 1 . 1 25 25 THR CA C 13 61.754 0.000 . 1 . . . . . 25 T CA . 53357 1 81 . 1 . 1 25 25 THR CB C 13 70.241 0.000 . 1 . . . . . 25 T CB . 53357 1 82 . 1 . 1 25 25 THR N N 15 117.873 0.088 . 1 . . . . . 25 T N . 53357 1 83 . 1 . 1 26 26 ARG H H 1 9.075 0.004 . 1 . . . . . 26 R H . 53357 1 84 . 1 . 1 26 26 ARG CA C 13 54.468 0.000 . 1 . . . . . 26 R CA . 53357 1 85 . 1 . 1 26 26 ARG CB C 13 33.975 0.000 . 1 . . . . . 26 R CB . 53357 1 86 . 1 . 1 26 26 ARG N N 15 125.426 0.113 . 1 . . . . . 26 R N . 53357 1 87 . 1 . 1 27 27 THR H H 1 8.648 0.001 . 1 . . . . . 27 T H . 53357 1 88 . 1 . 1 27 27 THR CA C 13 62.189 0.000 . 1 . . . . . 27 T CA . 53357 1 89 . 1 . 1 27 27 THR CB C 13 68.853 0.000 . 1 . . . . . 27 T CB . 53357 1 90 . 1 . 1 27 27 THR N N 15 119.497 0.000 . 1 . . . . . 27 T N . 53357 1 91 . 1 . 1 28 28 ILE H H 1 9.006 0.002 . 1 . . . . . 28 I H . 53357 1 92 . 1 . 1 28 28 ILE CA C 13 59.605 0.000 . 1 . . . . . 28 I CA . 53357 1 93 . 1 . 1 28 28 ILE CB C 13 39.782 0.000 . 1 . . . . . 28 I CB . 53357 1 94 . 1 . 1 28 28 ILE N N 15 128.874 0.085 . 1 . . . . . 28 I N . 53357 1 95 . 1 . 1 30 30 GLY H H 1 8.289 0.001 . 1 . . . . . 30 G H . 53357 1 96 . 1 . 1 30 30 GLY CA C 13 45.425 0.000 . 1 . . . . . 30 G CA . 53357 1 97 . 1 . 1 30 30 GLY N N 15 103.279 0.099 . 1 . . . . . 30 G N . 53357 1 98 . 1 . 1 31 31 GLU H H 1 7.836 0.004 . 1 . . . . . 31 E H . 53357 1 99 . 1 . 1 31 31 GLU CA C 13 54.552 0.000 . 1 . . . . . 31 E CA . 53357 1 100 . 1 . 1 31 31 GLU CB C 13 32.457 0.000 . 1 . . . . . 31 E CB . 53357 1 101 . 1 . 1 31 31 GLU N N 15 120.801 0.088 . 1 . . . . . 31 E N . 53357 1 102 . 1 . 1 32 32 GLN H H 1 8.718 0.002 . 1 . . . . . 32 Q H . 53357 1 103 . 1 . 1 32 32 GLN CA C 13 56.010 0.000 . 1 . . . . . 32 Q CA . 53357 1 104 . 1 . 1 32 32 GLN CB C 13 29.492 0.000 . 1 . . . . . 32 Q CB . 53357 1 105 . 1 . 1 32 32 GLN N N 15 123.277 0.114 . 1 . . . . . 32 Q N . 53357 1 106 . 1 . 1 33 33 LYS H H 1 9.119 0.003 . 1 . . . . . 33 K H . 53357 1 107 . 1 . 1 33 33 LYS CA C 13 54.253 0.000 . 1 . . . . . 33 K CA . 53357 1 108 . 1 . 1 33 33 LYS CB C 13 35.850 0.000 . 1 . . . . . 33 K CB . 53357 1 109 . 1 . 1 33 33 LYS N N 15 125.972 0.073 . 1 . . . . . 33 K N . 53357 1 110 . 1 . 1 34 34 GLU H H 1 8.518 0.003 . 1 . . . . . 34 E H . 53357 1 111 . 1 . 1 34 34 GLU CA C 13 56.195 0.000 . 1 . . . . . 34 E CA . 53357 1 112 . 1 . 1 34 34 GLU CB C 13 31.476 0.000 . 1 . . . . . 34 E CB . 53357 1 113 . 1 . 1 34 34 GLU N N 15 121.853 0.086 . 1 . . . . . 34 E N . 53357 1 114 . 1 . 1 35 35 TYR H H 1 9.661 0.007 . 1 . . . . . 35 Y H . 53357 1 115 . 1 . 1 35 35 TYR CA C 13 57.064 0.000 . 1 . . . . . 35 Y CA . 53357 1 116 . 1 . 1 35 35 TYR CB C 13 41.812 0.000 . 1 . . . . . 35 Y CB . 53357 1 117 . 1 . 1 35 35 TYR N N 15 125.341 0.084 . 1 . . . . . 35 Y N . 53357 1 118 . 1 . 1 36 36 LEU H H 1 9.284 0.003 . 1 . . . . . 36 L H . 53357 1 119 . 1 . 1 36 36 LEU CA C 13 53.018 0.000 . 1 . . . . . 36 L CA . 53357 1 120 . 1 . 1 36 36 LEU CB C 13 43.067 0.000 . 1 . . . . . 36 L CB . 53357 1 121 . 1 . 1 36 36 LEU N N 15 119.382 0.099 . 1 . . . . . 36 L N . 53357 1 122 . 1 . 1 37 37 VAL H H 1 8.505 0.003 . 1 . . . . . 37 V H . 53357 1 123 . 1 . 1 37 37 VAL CA C 13 62.317 0.000 . 1 . . . . . 37 V CA . 53357 1 124 . 1 . 1 37 37 VAL CB C 13 29.416 0.000 . 1 . . . . . 37 V CB . 53357 1 125 . 1 . 1 37 37 VAL N N 15 123.656 0.147 . 1 . . . . . 37 V N . 53357 1 126 . 1 . 1 38 38 LEU H H 1 9.118 0.002 . 1 . . . . . 38 L H . 53357 1 127 . 1 . 1 38 38 LEU CA C 13 52.577 0.000 . 1 . . . . . 38 L CA . 53357 1 128 . 1 . 1 38 38 LEU CB C 13 43.717 0.000 . 1 . . . . . 38 L CB . 53357 1 129 . 1 . 1 38 38 LEU N N 15 126.078 0.097 . 1 . . . . . 38 L N . 53357 1 130 . 1 . 1 39 39 LYS H H 1 9.092 0.005 . 1 . . . . . 39 K H . 53357 1 131 . 1 . 1 39 39 LYS CA C 13 54.462 0.000 . 1 . . . . . 39 K CA . 53357 1 132 . 1 . 1 39 39 LYS CB C 13 32.590 0.000 . 1 . . . . . 39 K CB . 53357 1 133 . 1 . 1 39 39 LYS N N 15 122.530 0.099 . 1 . . . . . 39 K N . 53357 1 134 . 1 . 1 40 40 VAL H H 1 8.860 0.002 . 1 . . . . . 40 V H . 53357 1 135 . 1 . 1 40 40 VAL CA C 13 62.355 0.000 . 1 . . . . . 40 V CA . 53357 1 136 . 1 . 1 40 40 VAL CB C 13 32.549 0.000 . 1 . . . . . 40 V CB . 53357 1 137 . 1 . 1 40 40 VAL N N 15 128.458 0.095 . 1 . . . . . 40 V N . 53357 1 138 . 1 . 1 41 41 ALA H H 1 8.452 0.005 . 1 . . . . . 41 A H . 53357 1 139 . 1 . 1 41 41 ALA CA C 13 54.875 0.000 . 1 . . . . . 41 A CA . 53357 1 140 . 1 . 1 41 41 ALA CB C 13 18.324 0.000 . 1 . . . . . 41 A CB . 53357 1 141 . 1 . 1 41 41 ALA N N 15 128.231 0.094 . 1 . . . . . 41 A N . 53357 1 142 . 1 . 1 42 42 GLN H H 1 8.424 0.002 . 1 . . . . . 42 Q H . 53357 1 143 . 1 . 1 42 42 GLN CA C 13 56.428 0.000 . 1 . . . . . 42 Q CA . 53357 1 144 . 1 . 1 42 42 GLN CB C 13 27.752 0.000 . 1 . . . . . 42 Q CB . 53357 1 145 . 1 . 1 42 42 GLN N N 15 117.444 0.114 . 1 . . . . . 42 Q N . 53357 1 146 . 1 . 1 43 43 GLY H H 1 8.238 0.003 . 1 . . . . . 43 G H . 53357 1 147 . 1 . 1 43 43 GLY CA C 13 45.147 0.000 . 1 . . . . . 43 G CA . 53357 1 148 . 1 . 1 43 43 GLY N N 15 112.412 0.078 . 1 . . . . . 43 G N . 53357 1 149 . 1 . 1 44 44 ASP H H 1 8.016 0.002 . 1 . . . . . 44 D H . 53357 1 150 . 1 . 1 44 44 ASP CA C 13 55.049 0.000 . 1 . . . . . 44 D CA . 53357 1 151 . 1 . 1 44 44 ASP CB C 13 40.431 0.000 . 1 . . . . . 44 D CB . 53357 1 152 . 1 . 1 44 44 ASP N N 15 119.630 0.087 . 1 . . . . . 44 D N . 53357 1 153 . 1 . 1 45 45 LEU H H 1 7.405 0.006 . 1 . . . . . 45 L H . 53357 1 154 . 1 . 1 45 45 LEU CA C 13 54.817 0.000 . 1 . . . . . 45 L CA . 53357 1 155 . 1 . 1 45 45 LEU CB C 13 44.413 0.000 . 1 . . . . . 45 L CB . 53357 1 156 . 1 . 1 45 45 LEU N N 15 119.526 0.137 . 1 . . . . . 45 L N . 53357 1 157 . 1 . 1 46 46 THR H H 1 8.222 0.003 . 1 . . . . . 46 T H . 53357 1 158 . 1 . 1 46 46 THR CA C 13 61.490 0.000 . 1 . . . . . 46 T CA . 53357 1 159 . 1 . 1 46 46 THR CB C 13 70.462 0.000 . 1 . . . . . 46 T CB . 53357 1 160 . 1 . 1 46 46 THR N N 15 119.124 0.067 . 1 . . . . . 46 T N . 53357 1 161 . 1 . 1 57 57 VAL CA C 13 62.411 0.000 . 1 . . . . . 57 V CA . 53357 1 162 . 1 . 1 58 58 GLY H H 1 7.912 0.005 . 1 . . . . . 58 G H . 53357 1 163 . 1 . 1 58 58 GLY CA C 13 45.022 0.000 . 1 . . . . . 58 G CA . 53357 1 164 . 1 . 1 58 58 GLY N N 15 111.234 0.086 . 1 . . . . . 58 G N . 53357 1 165 . 1 . 1 59 59 VAL H H 1 7.988 0.002 . 1 . . . . . 59 V H . 53357 1 166 . 1 . 1 59 59 VAL CA C 13 62.457 0.000 . 1 . . . . . 59 V CA . 53357 1 167 . 1 . 1 59 59 VAL CB C 13 32.584 0.000 . 1 . . . . . 59 V CB . 53357 1 168 . 1 . 1 59 59 VAL N N 15 119.581 0.103 . 1 . . . . . 59 V N . 53357 1 169 . 1 . 1 60 60 ARG H H 1 8.350 0.001 . 1 . . . . . 60 R H . 53357 1 170 . 1 . 1 60 60 ARG CA C 13 55.832 0.000 . 1 . . . . . 60 R CA . 53357 1 171 . 1 . 1 60 60 ARG CB C 13 31.251 0.000 . 1 . . . . . 60 R CB . 53357 1 172 . 1 . 1 60 60 ARG N N 15 124.642 0.085 . 1 . . . . . 60 R N . 53357 1 173 . 1 . 1 61 61 ASP H H 1 8.351 0.004 . 1 . . . . . 61 D H . 53357 1 174 . 1 . 1 61 61 ASP CA C 13 54.320 0.000 . 1 . . . . . 61 D CA . 53357 1 175 . 1 . 1 61 61 ASP CB C 13 41.260 0.000 . 1 . . . . . 61 D CB . 53357 1 176 . 1 . 1 61 61 ASP N N 15 121.900 0.169 . 1 . . . . . 61 D N . 53357 1 177 . 1 . 1 62 62 VAL H H 1 8.073 0.003 . 1 . . . . . 62 V H . 53357 1 178 . 1 . 1 62 62 VAL CA C 13 62.219 0.000 . 1 . . . . . 62 V CA . 53357 1 179 . 1 . 1 62 62 VAL CB C 13 32.781 0.000 . 1 . . . . . 62 V CB . 53357 1 180 . 1 . 1 62 62 VAL N N 15 120.281 0.083 . 1 . . . . . 62 V N . 53357 1 181 . 1 . 1 63 63 VAL H H 1 8.286 0.001 . 1 . . . . . 63 V H . 53357 1 182 . 1 . 1 63 63 VAL CA C 13 62.903 0.000 . 1 . . . . . 63 V CA . 53357 1 183 . 1 . 1 63 63 VAL CB C 13 32.324 0.000 . 1 . . . . . 63 V CB . 53357 1 184 . 1 . 1 63 63 VAL N N 15 124.443 0.080 . 1 . . . . . 63 V N . 53357 1 185 . 1 . 1 64 64 GLY H H 1 8.414 0.003 . 1 . . . . . 64 G H . 53357 1 186 . 1 . 1 64 64 GLY CA C 13 45.130 0.000 . 1 . . . . . 64 G CA . 53357 1 187 . 1 . 1 64 64 GLY N N 15 112.482 0.077 . 1 . . . . . 64 G N . 53357 1 188 . 1 . 1 65 65 GLN H H 1 8.357 0.003 . 1 . . . . . 65 Q H . 53357 1 189 . 1 . 1 65 65 GLN CA C 13 56.704 0.000 . 1 . . . . . 65 Q CA . 53357 1 190 . 1 . 1 65 65 GLN CB C 13 29.373 0.000 . 1 . . . . . 65 Q CB . 53357 1 191 . 1 . 1 65 65 GLN N N 15 119.973 0.095 . 1 . . . . . 65 Q N . 53357 1 192 . 1 . 1 66 66 GLU H H 1 8.696 0.003 . 1 . . . . . 66 E H . 53357 1 193 . 1 . 1 66 66 GLU CA C 13 57.597 0.000 . 1 . . . . . 66 E CA . 53357 1 194 . 1 . 1 66 66 GLU CB C 13 30.004 0.000 . 1 . . . . . 66 E CB . 53357 1 195 . 1 . 1 66 66 GLU N N 15 121.312 0.109 . 1 . . . . . 66 E N . 53357 1 196 . 1 . 1 67 67 GLY H H 1 8.380 0.001 . 1 . . . . . 67 G H . 53357 1 197 . 1 . 1 67 67 GLY CA C 13 45.836 0.000 . 1 . . . . . 67 G CA . 53357 1 198 . 1 . 1 67 67 GLY N N 15 108.887 0.110 . 1 . . . . . 67 G N . 53357 1 199 . 1 . 1 98 98 ALA CA C 13 52.480 0.000 . 1 . . . . . 98 A CA . 53357 1 200 . 1 . 1 99 99 SER H H 1 7.415 0.004 . 1 . . . . . 99 S H . 53357 1 201 . 1 . 1 99 99 SER N N 15 113.470 0.124 . 1 . . . . . 99 S N . 53357 1 202 . 1 . 1 100 100 GLY H H 1 8.019 0.002 . 1 . . . . . 100 G H . 53357 1 203 . 1 . 1 100 100 GLY CA C 13 45.707 0.000 . 1 . . . . . 100 G CA . 53357 1 204 . 1 . 1 100 100 GLY N N 15 110.608 0.094 . 1 . . . . . 100 G N . 53357 1 205 . 1 . 1 101 101 ASP H H 1 8.050 0.005 . 1 . . . . . 101 D H . 53357 1 206 . 1 . 1 101 101 ASP CA C 13 52.264 0.000 . 1 . . . . . 101 D CA . 53357 1 207 . 1 . 1 101 101 ASP N N 15 120.843 0.094 . 1 . . . . . 101 D N . 53357 1 208 . 1 . 1 102 102 VAL H H 1 8.808 0.004 . 1 . . . . . 102 V H . 53357 1 209 . 1 . 1 102 102 VAL CA C 13 65.518 0.000 . 1 . . . . . 102 V CA . 53357 1 210 . 1 . 1 102 102 VAL N N 15 125.778 0.107 . 1 . . . . . 102 V N . 53357 1 211 . 1 . 1 135 135 ILE CA C 13 64.849 0.000 . 1 . . . . . 135 I CA . 53357 1 212 . 1 . 1 136 136 LEU H H 1 8.197 0.000 . 1 . . . . . 136 L H . 53357 1 213 . 1 . 1 136 136 LEU CA C 13 58.384 0.000 . 1 . . . . . 136 L CA . 53357 1 214 . 1 . 1 136 136 LEU N N 15 119.896 0.077 . 1 . . . . . 136 L N . 53357 1 215 . 1 . 1 137 137 VAL H H 1 9.322 0.004 . 1 . . . . . 137 V H . 53357 1 216 . 1 . 1 137 137 VAL CA C 13 67.822 0.000 . 1 . . . . . 137 V CA . 53357 1 217 . 1 . 1 137 137 VAL N N 15 118.635 0.108 . 1 . . . . . 137 V N . 53357 1 218 . 1 . 1 138 138 GLY H H 1 7.531 0.004 . 1 . . . . . 138 G H . 53357 1 219 . 1 . 1 138 138 GLY CA C 13 47.242 0.000 . 1 . . . . . 138 G CA . 53357 1 220 . 1 . 1 138 138 GLY N N 15 104.427 0.120 . 1 . . . . . 138 G N . 53357 1 221 . 1 . 1 140 140 LEU CA C 13 57.975 0.000 . 1 . . . . . 140 L CA . 53357 1 222 . 1 . 1 141 141 ALA H H 1 7.951 0.006 . 1 . . . . . 141 A H . 53357 1 223 . 1 . 1 141 141 ALA CA C 13 54.170 0.000 . 1 . . . . . 141 A CA . 53357 1 224 . 1 . 1 141 141 ALA N N 15 116.225 0.132 . 1 . . . . . 141 A N . 53357 1 225 . 1 . 1 142 142 LEU H H 1 7.164 0.002 . 1 . . . . . 142 L H . 53357 1 226 . 1 . 1 142 142 LEU CA C 13 54.830 0.000 . 1 . . . . . 142 L CA . 53357 1 227 . 1 . 1 142 142 LEU N N 15 116.127 0.098 . 1 . . . . . 142 L N . 53357 1 228 . 1 . 1 143 143 ALA H H 1 7.469 0.004 . 1 . . . . . 143 A H . 53357 1 229 . 1 . 1 143 143 ALA CA C 13 52.932 0.000 . 1 . . . . . 143 A CA . 53357 1 230 . 1 . 1 143 143 ALA N N 15 122.742 0.097 . 1 . . . . . 143 A N . 53357 1 231 . 1 . 1 144 144 GLU H H 1 8.317 0.001 . 1 . . . . . 144 E H . 53357 1 232 . 1 . 1 144 144 GLU CA C 13 56.774 0.103 . 1 . . . . . 144 E CA . 53357 1 233 . 1 . 1 144 144 GLU CB C 13 30.475 0.000 . 1 . . . . . 144 E CB . 53357 1 234 . 1 . 1 144 144 GLU N N 15 119.906 0.001 . 1 . . . . . 144 E N . 53357 1 235 . 1 . 1 145 145 ASN H H 1 8.405 0.004 . 1 . . . . . 145 N H . 53357 1 236 . 1 . 1 145 145 ASN CA C 13 53.194 0.000 . 1 . . . . . 145 N CA . 53357 1 237 . 1 . 1 145 145 ASN CB C 13 38.837 0.000 . 1 . . . . . 145 N CB . 53357 1 238 . 1 . 1 145 145 ASN N N 15 119.563 0.106 . 1 . . . . . 145 N N . 53357 1 239 . 1 . 1 146 146 THR H H 1 8.024 0.001 . 1 . . . . . 146 T H . 53357 1 240 . 1 . 1 146 146 THR CA C 13 61.551 0.000 . 1 . . . . . 146 T CA . 53357 1 241 . 1 . 1 146 146 THR CB C 13 70.103 0.000 . 1 . . . . . 146 T CB . 53357 1 242 . 1 . 1 146 146 THR N N 15 113.845 0.098 . 1 . . . . . 146 T N . 53357 1 243 . 1 . 1 161 161 ALA H H 1 7.793 0.002 . 1 . . . . . 161 A H . 53357 1 244 . 1 . 1 161 161 ALA CA C 13 52.419 0.000 . 1 . . . . . 161 A CA . 53357 1 245 . 1 . 1 161 161 ALA CB C 13 19.140 0.000 . 1 . . . . . 161 A CB . 53357 1 246 . 1 . 1 161 161 ALA N N 15 121.457 0.043 . 1 . . . . . 161 A N . 53357 1 247 . 1 . 1 162 162 ALA H H 1 7.989 0.002 . 1 . . . . . 162 A H . 53357 1 248 . 1 . 1 162 162 ALA CA C 13 52.414 0.000 . 1 . . . . . 162 A CA . 53357 1 249 . 1 . 1 162 162 ALA CB C 13 19.373 0.000 . 1 . . . . . 162 A CB . 53357 1 250 . 1 . 1 162 162 ALA N N 15 123.333 0.087 . 1 . . . . . 162 A N . 53357 1 251 . 1 . 1 163 163 SER H H 1 7.770 0.002 . 1 . . . . . 163 S H . 53357 1 252 . 1 . 1 163 163 SER CA C 13 60.009 0.000 . 1 . . . . . 163 S CA . 53357 1 253 . 1 . 1 163 163 SER CB C 13 65.268 0.000 . 1 . . . . . 163 S CB . 53357 1 254 . 1 . 1 163 163 SER N N 15 120.614 0.091 . 1 . . . . . 163 S N . 53357 1 stop_ save_