################################### # 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 53102 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'AR Tau-5* AAA' _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' . . . 53102 1 2 '3D HNCO' . . . 53102 1 3 '3D HNCA' . . . 53102 1 4 '3D HN(CA)CO' . . . 53102 1 5 '3D HNCACB' . . . 53102 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 . . 53102 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 1 1 ALA H H 1 8.685 0.001 . 1 . . . . . 330 ALA H . 53102 1 2 . 1 . 1 1 1 ALA C C 13 177.752 0.000 . 1 . . . . . 330 ALA C . 53102 1 3 . 1 . 1 1 1 ALA CA C 13 52.365 0.020 . 1 . . . . . 330 ALA CA . 53102 1 4 . 1 . 1 1 1 ALA CB C 13 19.093 0.000 . 1 . . . . . 330 ALA CB . 53102 1 5 . 1 . 1 1 1 ALA N N 15 125.179 0.009 . 1 . . . . . 330 ALA N . 53102 1 6 . 1 . 1 2 2 ALA H H 1 8.578 0.000 . 1 . . . . . 331 ALA H . 53102 1 7 . 1 . 1 2 2 ALA C C 13 178.480 0.000 . 1 . . . . . 331 ALA C . 53102 1 8 . 1 . 1 2 2 ALA CA C 13 52.742 0.014 . 1 . . . . . 331 ALA CA . 53102 1 9 . 1 . 1 2 2 ALA CB C 13 19.053 0.002 . 1 . . . . . 331 ALA CB . 53102 1 10 . 1 . 1 2 2 ALA N N 15 124.257 0.010 . 1 . . . . . 331 ALA N . 53102 1 11 . 1 . 1 3 3 GLY H H 1 8.563 0.001 . 1 . . . . . 332 GLY H . 53102 1 12 . 1 . 1 3 3 GLY C C 13 174.401 0.000 . 1 . . . . . 332 GLY C . 53102 1 13 . 1 . 1 3 3 GLY CA C 13 45.208 0.014 . 1 . . . . . 332 GLY CA . 53102 1 14 . 1 . 1 3 3 GLY N N 15 108.903 0.008 . 1 . . . . . 332 GLY N . 53102 1 15 . 1 . 1 4 4 SER H H 1 8.350 0.003 . 1 . . . . . 333 SER H . 53102 1 16 . 1 . 1 4 4 SER C C 13 174.928 0.000 . 1 . . . . . 333 SER C . 53102 1 17 . 1 . 1 4 4 SER CA C 13 58.449 0.043 . 1 . . . . . 333 SER CA . 53102 1 18 . 1 . 1 4 4 SER CB C 13 63.900 0.000 . 1 . . . . . 333 SER CB . 53102 1 19 . 1 . 1 4 4 SER N N 15 115.710 0.010 . 1 . . . . . 333 SER N . 53102 1 20 . 1 . 1 5 5 SER H H 1 8.628 0.001 . 1 . . . . . 334 SER H . 53102 1 21 . 1 . 1 5 5 SER C C 13 175.106 0.000 . 1 . . . . . 334 SER C . 53102 1 22 . 1 . 1 5 5 SER CA C 13 58.762 0.029 . 1 . . . . . 334 SER CA . 53102 1 23 . 1 . 1 5 5 SER CB C 13 63.672 0.000 . 1 . . . . . 334 SER CB . 53102 1 24 . 1 . 1 5 5 SER N N 15 117.994 0.009 . 1 . . . . . 334 SER N . 53102 1 25 . 1 . 1 6 6 GLY H H 1 8.547 0.002 . 1 . . . . . 335 GLY H . 53102 1 26 . 1 . 1 6 6 GLY C C 13 174.233 0.000 . 1 . . . . . 335 GLY C . 53102 1 27 . 1 . 1 6 6 GLY CA C 13 45.321 0.007 . 1 . . . . . 335 GLY CA . 53102 1 28 . 1 . 1 6 6 GLY N N 15 110.977 0.010 . 1 . . . . . 335 GLY N . 53102 1 29 . 1 . 1 7 7 THR H H 1 8.164 0.001 . 1 . . . . . 336 THR H . 53102 1 30 . 1 . 1 7 7 THR C C 13 174.438 0.000 . 1 . . . . . 336 THR C . 53102 1 31 . 1 . 1 7 7 THR CA C 13 61.844 0.013 . 1 . . . . . 336 THR CA . 53102 1 32 . 1 . 1 7 7 THR CB C 13 69.879 0.001 . 1 . . . . . 336 THR CB . 53102 1 33 . 1 . 1 7 7 THR N N 15 114.369 0.007 . 1 . . . . . 336 THR N . 53102 1 34 . 1 . 1 8 8 LEU H H 1 8.426 0.001 . 1 . . . . . 337 LEU H . 53102 1 35 . 1 . 1 8 8 LEU C C 13 177.076 0.000 . 1 . . . . . 337 LEU C . 53102 1 36 . 1 . 1 8 8 LEU CA C 13 55.183 0.018 . 1 . . . . . 337 LEU CA . 53102 1 37 . 1 . 1 8 8 LEU CB C 13 42.339 0.014 . 1 . . . . . 337 LEU CB . 53102 1 38 . 1 . 1 8 8 LEU N N 15 125.049 0.009 . 1 . . . . . 337 LEU N . 53102 1 39 . 1 . 1 9 9 GLU H H 1 8.469 0.001 . 1 . . . . . 338 GLU H . 53102 1 40 . 1 . 1 9 9 GLU C C 13 176.032 0.000 . 1 . . . . . 338 GLU C . 53102 1 41 . 1 . 1 9 9 GLU CA C 13 56.111 0.019 . 1 . . . . . 338 GLU CA . 53102 1 42 . 1 . 1 9 9 GLU CB C 13 30.314 0.001 . 1 . . . . . 338 GLU CB . 53102 1 43 . 1 . 1 9 9 GLU N N 15 122.640 0.007 . 1 . . . . . 338 GLU N . 53102 1 44 . 1 . 1 10 10 LEU H H 1 8.489 0.001 . 1 . . . . . 339 LEU H . 53102 1 45 . 1 . 1 10 10 LEU C C 13 175.279 0.000 . 1 . . . . . 339 LEU C . 53102 1 46 . 1 . 1 10 10 LEU CA C 13 52.997 0.013 . 1 . . . . . 339 LEU CA . 53102 1 47 . 1 . 1 10 10 LEU CB C 13 41.570 0.000 . 1 . . . . . 339 LEU CB . 53102 1 48 . 1 . 1 10 10 LEU N N 15 125.428 0.010 . 1 . . . . . 339 LEU N . 53102 1 49 . 1 . 1 11 11 PRO C C 13 177.104 0.000 . 1 . . . . . 340 PRO C . 53102 1 50 . 1 . 1 11 11 PRO CA C 13 63.168 0.001 . 1 . . . . . 340 PRO CA . 53102 1 51 . 1 . 1 11 11 PRO CB C 13 32.053 0.000 . 1 . . . . . 340 PRO CB . 53102 1 52 . 1 . 1 12 12 SER H H 1 8.578 0.001 . 1 . . . . . 341 SER H . 53102 1 53 . 1 . 1 12 12 SER C C 13 175.385 0.000 . 1 . . . . . 341 SER C . 53102 1 54 . 1 . 1 12 12 SER CA C 13 58.422 0.035 . 1 . . . . . 341 SER CA . 53102 1 55 . 1 . 1 12 12 SER CB C 13 63.742 0.000 . 1 . . . . . 341 SER CB . 53102 1 56 . 1 . 1 12 12 SER N N 15 116.092 0.006 . 1 . . . . . 341 SER N . 53102 1 57 . 1 . 1 13 13 THR H H 1 8.319 0.001 . 1 . . . . . 342 THR H . 53102 1 58 . 1 . 1 13 13 THR C C 13 174.820 0.000 . 1 . . . . . 342 THR C . 53102 1 59 . 1 . 1 13 13 THR CA C 13 62.439 0.036 . 1 . . . . . 342 THR CA . 53102 1 60 . 1 . 1 13 13 THR CB C 13 69.466 0.006 . 1 . . . . . 342 THR CB . 53102 1 61 . 1 . 1 13 13 THR N N 15 116.424 0.007 . 1 . . . . . 342 THR N . 53102 1 62 . 1 . 1 14 14 LEU H H 1 8.219 0.002 . 1 . . . . . 343 LEU H . 53102 1 63 . 1 . 1 14 14 LEU C C 13 177.617 0.000 . 1 . . . . . 343 LEU C . 53102 1 64 . 1 . 1 14 14 LEU CA C 13 55.635 0.020 . 1 . . . . . 343 LEU CA . 53102 1 65 . 1 . 1 14 14 LEU CB C 13 42.233 0.046 . 1 . . . . . 343 LEU CB . 53102 1 66 . 1 . 1 14 14 LEU N N 15 123.897 0.012 . 1 . . . . . 343 LEU N . 53102 1 67 . 1 . 1 15 15 SER H H 1 8.345 0.001 . 1 . . . . . 344 SER H . 53102 1 68 . 1 . 1 15 15 SER C C 13 174.689 0.000 . 1 . . . . . 344 SER C . 53102 1 69 . 1 . 1 15 15 SER CA C 13 58.637 0.071 . 1 . . . . . 344 SER CA . 53102 1 70 . 1 . 1 15 15 SER CB C 13 63.519 0.003 . 1 . . . . . 344 SER CB . 53102 1 71 . 1 . 1 15 15 SER N N 15 116.620 0.010 . 1 . . . . . 344 SER N . 53102 1 72 . 1 . 1 16 16 LEU H H 1 8.236 0.001 . 1 . . . . . 345 LEU H . 53102 1 73 . 1 . 1 16 16 LEU C C 13 177.212 0.000 . 1 . . . . . 345 LEU C . 53102 1 74 . 1 . 1 16 16 LEU CA C 13 55.456 0.026 . 1 . . . . . 345 LEU CA . 53102 1 75 . 1 . 1 16 16 LEU CB C 13 42.225 0.002 . 1 . . . . . 345 LEU CB . 53102 1 76 . 1 . 1 16 16 LEU N N 15 124.044 0.010 . 1 . . . . . 345 LEU N . 53102 1 77 . 1 . 1 17 17 TYR H H 1 8.171 0.001 . 1 . . . . . 346 TYR H . 53102 1 78 . 1 . 1 17 17 TYR C C 13 175.780 0.000 . 1 . . . . . 346 TYR C . 53102 1 79 . 1 . 1 17 17 TYR CA C 13 58.085 0.027 . 1 . . . . . 346 TYR CA . 53102 1 80 . 1 . 1 17 17 TYR CB C 13 38.655 0.031 . 1 . . . . . 346 TYR CB . 53102 1 81 . 1 . 1 17 17 TYR N N 15 120.490 0.008 . 1 . . . . . 346 TYR N . 53102 1 82 . 1 . 1 18 18 LYS H H 1 8.234 0.001 . 1 . . . . . 347 LYS H . 53102 1 83 . 1 . 1 18 18 LYS C C 13 176.182 0.000 . 1 . . . . . 347 LYS C . 53102 1 84 . 1 . 1 18 18 LYS CA C 13 56.024 0.019 . 1 . . . . . 347 LYS CA . 53102 1 85 . 1 . 1 18 18 LYS CB C 13 33.145 0.007 . 1 . . . . . 347 LYS CB . 53102 1 86 . 1 . 1 18 18 LYS N N 15 123.986 0.012 . 1 . . . . . 347 LYS N . 53102 1 87 . 1 . 1 19 19 SER H H 1 8.444 0.002 . 1 . . . . . 348 SER H . 53102 1 88 . 1 . 1 19 19 SER C C 13 175.214 0.000 . 1 . . . . . 348 SER C . 53102 1 89 . 1 . 1 19 19 SER CA C 13 58.706 0.061 . 1 . . . . . 348 SER CA . 53102 1 90 . 1 . 1 19 19 SER CB C 13 63.793 0.023 . 1 . . . . . 348 SER CB . 53102 1 91 . 1 . 1 19 19 SER N N 15 117.426 0.010 . 1 . . . . . 348 SER N . 53102 1 92 . 1 . 1 20 20 GLY H H 1 8.567 0.002 . 1 . . . . . 349 GLY H . 53102 1 93 . 1 . 1 20 20 GLY C C 13 173.986 0.000 . 1 . . . . . 349 GLY C . 53102 1 94 . 1 . 1 20 20 GLY CA C 13 45.268 0.015 . 1 . . . . . 349 GLY CA . 53102 1 95 . 1 . 1 20 20 GLY N N 15 111.455 0.011 . 1 . . . . . 349 GLY N . 53102 1 96 . 1 . 1 21 21 ALA H H 1 8.205 0.001 . 1 . . . . . 350 ALA H . 53102 1 97 . 1 . 1 21 21 ALA C C 13 178.083 0.000 . 1 . . . . . 350 ALA C . 53102 1 98 . 1 . 1 21 21 ALA CA C 13 52.698 0.007 . 1 . . . . . 350 ALA CA . 53102 1 99 . 1 . 1 21 21 ALA CB C 13 19.351 0.023 . 1 . . . . . 350 ALA CB . 53102 1 100 . 1 . 1 21 21 ALA N N 15 123.720 0.010 . 1 . . . . . 350 ALA N . 53102 1 101 . 1 . 1 22 22 LEU H H 1 8.387 0.001 . 1 . . . . . 351 LEU H . 53102 1 102 . 1 . 1 22 22 LEU C C 13 177.399 0.000 . 1 . . . . . 351 LEU C . 53102 1 103 . 1 . 1 22 22 LEU CA C 13 55.404 0.016 . 1 . . . . . 351 LEU CA . 53102 1 104 . 1 . 1 22 22 LEU CB C 13 42.201 0.010 . 1 . . . . . 351 LEU CB . 53102 1 105 . 1 . 1 22 22 LEU N N 15 121.123 0.007 . 1 . . . . . 351 LEU N . 53102 1 106 . 1 . 1 23 23 ASP H H 1 8.313 0.001 . 1 . . . . . 352 ASP H . 53102 1 107 . 1 . 1 23 23 ASP C C 13 176.690 0.000 . 1 . . . . . 352 ASP C . 53102 1 108 . 1 . 1 23 23 ASP CA C 13 54.299 0.007 . 1 . . . . . 352 ASP CA . 53102 1 109 . 1 . 1 23 23 ASP CB C 13 40.900 0.005 . 1 . . . . . 352 ASP CB . 53102 1 110 . 1 . 1 23 23 ASP N N 15 121.057 0.012 . 1 . . . . . 352 ASP N . 53102 1 111 . 1 . 1 24 24 GLU H H 1 8.458 0.001 . 1 . . . . . 353 GLU H . 53102 1 112 . 1 . 1 24 24 GLU C C 13 176.978 0.000 . 1 . . . . . 353 GLU C . 53102 1 113 . 1 . 1 24 24 GLU CA C 13 57.543 0.039 . 1 . . . . . 353 GLU CA . 53102 1 114 . 1 . 1 24 24 GLU CB C 13 30.031 0.017 . 1 . . . . . 353 GLU CB . 53102 1 115 . 1 . 1 24 24 GLU N N 15 122.258 0.010 . 1 . . . . . 353 GLU N . 53102 1 116 . 1 . 1 25 25 ALA H H 1 8.325 0.001 . 1 . . . . . 354 ALA H . 53102 1 117 . 1 . 1 25 25 ALA C C 13 178.402 0.000 . 1 . . . . . 354 ALA C . 53102 1 118 . 1 . 1 25 25 ALA CA C 13 53.254 0.023 . 1 . . . . . 354 ALA CA . 53102 1 119 . 1 . 1 25 25 ALA CB C 13 18.722 0.000 . 1 . . . . . 354 ALA CB . 53102 1 120 . 1 . 1 25 25 ALA N N 15 123.609 0.008 . 1 . . . . . 354 ALA N . 53102 1 121 . 1 . 1 26 26 ALA H H 1 8.089 0.001 . 1 . . . . . 355 ALA H . 53102 1 122 . 1 . 1 26 26 ALA C C 13 178.264 0.000 . 1 . . . . . 355 ALA C . 53102 1 123 . 1 . 1 26 26 ALA CA C 13 53.075 0.034 . 1 . . . . . 355 ALA CA . 53102 1 124 . 1 . 1 26 26 ALA CB C 13 18.815 0.000 . 1 . . . . . 355 ALA CB . 53102 1 125 . 1 . 1 26 26 ALA N N 15 122.154 0.007 . 1 . . . . . 355 ALA N . 53102 1 126 . 1 . 1 27 27 ALA H H 1 8.125 0.003 . 1 . . . . . 356 ALA H . 53102 1 127 . 1 . 1 27 27 ALA C C 13 178.087 0.000 . 1 . . . . . 356 ALA C . 53102 1 128 . 1 . 1 27 27 ALA CA C 13 53.022 0.018 . 1 . . . . . 356 ALA CA . 53102 1 129 . 1 . 1 27 27 ALA CB C 13 18.862 0.004 . 1 . . . . . 356 ALA CB . 53102 1 130 . 1 . 1 27 27 ALA N N 15 122.142 0.010 . 1 . . . . . 356 ALA N . 53102 1 131 . 1 . 1 28 28 TYR H H 1 8.044 0.001 . 1 . . . . . 357 TYR H . 53102 1 132 . 1 . 1 28 28 TYR C C 13 176.105 0.000 . 1 . . . . . 357 TYR C . 53102 1 133 . 1 . 1 28 28 TYR CA C 13 58.461 0.070 . 1 . . . . . 357 TYR CA . 53102 1 134 . 1 . 1 28 28 TYR CB C 13 38.422 0.000 . 1 . . . . . 357 TYR CB . 53102 1 135 . 1 . 1 28 28 TYR N N 15 118.744 0.010 . 1 . . . . . 357 TYR N . 53102 1 136 . 1 . 1 29 29 GLN H H 1 8.098 0.002 . 1 . . . . . 358 GLN H . 53102 1 137 . 1 . 1 29 29 GLN C C 13 175.775 0.000 . 1 . . . . . 358 GLN C . 53102 1 138 . 1 . 1 29 29 GLN CA C 13 55.804 0.035 . 1 . . . . . 358 GLN CA . 53102 1 139 . 1 . 1 29 29 GLN CB C 13 29.375 0.053 . 1 . . . . . 358 GLN CB . 53102 1 140 . 1 . 1 29 29 GLN N N 15 121.401 0.011 . 1 . . . . . 358 GLN N . 53102 1 141 . 1 . 1 30 30 SER H H 1 8.297 0.003 . 1 . . . . . 359 SER H . 53102 1 142 . 1 . 1 30 30 SER C C 13 174.856 0.000 . 1 . . . . . 359 SER C . 53102 1 143 . 1 . 1 30 30 SER CA C 13 58.710 0.084 . 1 . . . . . 359 SER CA . 53102 1 144 . 1 . 1 30 30 SER CB C 13 63.665 0.000 . 1 . . . . . 359 SER CB . 53102 1 145 . 1 . 1 30 30 SER N N 15 116.647 0.010 . 1 . . . . . 359 SER N . 53102 1 146 . 1 . 1 31 31 ARG H H 1 8.351 0.003 . 1 . . . . . 360 ARG H . 53102 1 147 . 1 . 1 31 31 ARG C C 13 175.943 0.000 . 1 . . . . . 360 ARG C . 53102 1 148 . 1 . 1 31 31 ARG CA C 13 56.498 0.045 . 1 . . . . . 360 ARG CA . 53102 1 149 . 1 . 1 31 31 ARG CB C 13 30.610 0.000 . 1 . . . . . 360 ARG CB . 53102 1 150 . 1 . 1 31 31 ARG N N 15 122.731 0.011 . 1 . . . . . 360 ARG N . 53102 1 151 . 1 . 1 32 32 ASP H H 1 8.331 0.002 . 1 . . . . . 361 ASP H . 53102 1 152 . 1 . 1 32 32 ASP C C 13 176.103 0.000 . 1 . . . . . 361 ASP C . 53102 1 153 . 1 . 1 32 32 ASP CA C 13 54.364 0.032 . 1 . . . . . 361 ASP CA . 53102 1 154 . 1 . 1 32 32 ASP CB C 13 40.880 0.001 . 1 . . . . . 361 ASP CB . 53102 1 155 . 1 . 1 32 32 ASP N N 15 120.551 0.012 . 1 . . . . . 361 ASP N . 53102 1 156 . 1 . 1 33 33 TYR H H 1 8.007 0.002 . 1 . . . . . 362 TYR H . 53102 1 157 . 1 . 1 33 33 TYR C C 13 175.645 0.000 . 1 . . . . . 362 TYR C . 53102 1 158 . 1 . 1 33 33 TYR CA C 13 58.760 0.032 . 1 . . . . . 362 TYR CA . 53102 1 159 . 1 . 1 33 33 TYR CB C 13 38.656 0.000 . 1 . . . . . 362 TYR CB . 53102 1 160 . 1 . 1 33 33 TYR N N 15 120.268 0.014 . 1 . . . . . 362 TYR N . 53102 1 161 . 1 . 1 34 34 TYR H H 1 7.998 0.002 . 1 . . . . . 363 TYR H . 53102 1 162 . 1 . 1 34 34 TYR C C 13 175.336 0.000 . 1 . . . . . 363 TYR C . 53102 1 163 . 1 . 1 34 34 TYR CA C 13 58.461 0.097 . 1 . . . . . 363 TYR CA . 53102 1 164 . 1 . 1 34 34 TYR CB C 13 38.572 0.000 . 1 . . . . . 363 TYR CB . 53102 1 165 . 1 . 1 34 34 TYR N N 15 119.912 0.013 . 1 . . . . . 363 TYR N . 53102 1 166 . 1 . 1 35 35 ASN H H 1 8.015 0.003 . 1 . . . . . 364 ASN H . 53102 1 167 . 1 . 1 35 35 ASN C C 13 174.145 0.000 . 1 . . . . . 364 ASN C . 53102 1 168 . 1 . 1 35 35 ASN CA C 13 53.014 0.029 . 1 . . . . . 364 ASN CA . 53102 1 169 . 1 . 1 35 35 ASN CB C 13 39.061 0.000 . 1 . . . . . 364 ASN CB . 53102 1 170 . 1 . 1 35 35 ASN N N 15 119.306 0.010 . 1 . . . . . 364 ASN N . 53102 1 171 . 1 . 1 36 36 PHE H H 1 8.046 0.002 . 1 . . . . . 365 PHE H . 53102 1 172 . 1 . 1 36 36 PHE C C 13 173.630 0.000 . 1 . . . . . 365 PHE C . 53102 1 173 . 1 . 1 36 36 PHE CA C 13 56.002 0.034 . 1 . . . . . 365 PHE CA . 53102 1 174 . 1 . 1 36 36 PHE CB C 13 38.882 0.000 . 1 . . . . . 365 PHE CB . 53102 1 175 . 1 . 1 36 36 PHE N N 15 121.281 0.010 . 1 . . . . . 365 PHE N . 53102 1 176 . 1 . 1 37 37 PRO C C 13 176.977 0.000 . 1 . . . . . 366 PRO C . 53102 1 177 . 1 . 1 37 37 PRO CA C 13 63.310 0.004 . 1 . . . . . 366 PRO CA . 53102 1 178 . 1 . 1 37 37 PRO CB C 13 31.917 0.000 . 1 . . . . . 366 PRO CB . 53102 1 179 . 1 . 1 38 38 LEU H H 1 8.339 0.001 . 1 . . . . . 367 LEU H . 53102 1 180 . 1 . 1 38 38 LEU C C 13 177.378 0.000 . 1 . . . . . 367 LEU C . 53102 1 181 . 1 . 1 38 38 LEU CA C 13 55.207 0.024 . 1 . . . . . 367 LEU CA . 53102 1 182 . 1 . 1 38 38 LEU CB C 13 42.334 0.095 . 1 . . . . . 367 LEU CB . 53102 1 183 . 1 . 1 38 38 LEU N N 15 122.235 0.008 . 1 . . . . . 367 LEU N . 53102 1 184 . 1 . 1 39 39 ALA H H 1 8.352 0.001 . 1 . . . . . 368 ALA H . 53102 1 185 . 1 . 1 39 39 ALA C C 13 177.623 0.000 . 1 . . . . . 368 ALA C . 53102 1 186 . 1 . 1 39 39 ALA CA C 13 52.418 0.022 . 1 . . . . . 368 ALA CA . 53102 1 187 . 1 . 1 39 39 ALA CB C 13 19.178 0.097 . 1 . . . . . 368 ALA CB . 53102 1 188 . 1 . 1 39 39 ALA N N 15 124.810 0.014 . 1 . . . . . 368 ALA N . 53102 1 189 . 1 . 1 40 40 LEU H H 1 8.249 0.002 . 1 . . . . . 369 LEU H . 53102 1 190 . 1 . 1 40 40 LEU C C 13 177.121 0.000 . 1 . . . . . 369 LEU C . 53102 1 191 . 1 . 1 40 40 LEU CA C 13 54.970 0.057 . 1 . . . . . 369 LEU CA . 53102 1 192 . 1 . 1 40 40 LEU CB C 13 42.295 0.016 . 1 . . . . . 369 LEU CB . 53102 1 193 . 1 . 1 40 40 LEU N N 15 121.521 0.016 . 1 . . . . . 369 LEU N . 53102 1 194 . 1 . 1 41 41 ALA H H 1 8.350 0.002 . 1 . . . . . 370 ALA H . 53102 1 195 . 1 . 1 41 41 ALA C C 13 177.716 0.000 . 1 . . . . . 370 ALA C . 53102 1 196 . 1 . 1 41 41 ALA CA C 13 52.390 0.021 . 1 . . . . . 370 ALA CA . 53102 1 197 . 1 . 1 41 41 ALA CB C 13 19.469 0.005 . 1 . . . . . 370 ALA CB . 53102 1 198 . 1 . 1 41 41 ALA N N 15 124.904 0.010 . 1 . . . . . 370 ALA N . 53102 1 199 . 1 . 1 42 42 GLY H H 1 8.200 0.001 . 1 . . . . . 371 GLY H . 53102 1 200 . 1 . 1 42 42 GLY C C 13 170.952 0.000 . 1 . . . . . 371 GLY C . 53102 1 201 . 1 . 1 42 42 GLY CA C 13 44.352 0.019 . 1 . . . . . 371 GLY CA . 53102 1 202 . 1 . 1 42 42 GLY N N 15 108.481 0.008 . 1 . . . . . 371 GLY N . 53102 1 203 . 1 . 1 50 50 PRO C C 13 176.330 0.000 . 1 . . . . . 379 PRO C . 53102 1 204 . 1 . 1 50 50 PRO CA C 13 62.644 0.000 . 1 . . . . . 379 PRO CA . 53102 1 205 . 1 . 1 51 51 HIS H H 1 8.406 0.002 . 1 . . . . . 380 HIS H . 53102 1 206 . 1 . 1 51 51 HIS C C 13 174.295 0.000 . 1 . . . . . 380 HIS C . 53102 1 207 . 1 . 1 51 51 HIS CA C 13 54.571 0.000 . 1 . . . . . 380 HIS CA . 53102 1 208 . 1 . 1 51 51 HIS CB C 13 30.674 0.000 . 1 . . . . . 380 HIS CB . 53102 1 209 . 1 . 1 51 51 HIS N N 15 121.425 0.005 . 1 . . . . . 380 HIS N . 53102 1 210 . 1 . 1 53 53 HIS C C 13 175.467 0.000 . 1 . . . . . 382 HIS C . 53102 1 211 . 1 . 1 53 53 HIS CA C 13 56.054 0.000 . 1 . . . . . 382 HIS CA . 53102 1 212 . 1 . 1 54 54 ALA H H 1 8.255 0.003 . 1 . . . . . 383 ALA H . 53102 1 213 . 1 . 1 54 54 ALA C C 13 177.639 0.000 . 1 . . . . . 383 ALA C . 53102 1 214 . 1 . 1 54 54 ALA CA C 13 52.719 0.078 . 1 . . . . . 383 ALA CA . 53102 1 215 . 1 . 1 54 54 ALA CB C 13 19.214 0.000 . 1 . . . . . 383 ALA CB . 53102 1 216 . 1 . 1 54 54 ALA N N 15 124.780 0.008 . 1 . . . . . 383 ALA N . 53102 1 217 . 1 . 1 55 55 ARG H H 1 8.512 0.002 . 1 . . . . . 384 ARG H . 53102 1 218 . 1 . 1 55 55 ARG C C 13 176.348 0.000 . 1 . . . . . 384 ARG C . 53102 1 219 . 1 . 1 55 55 ARG CA C 13 56.236 0.020 . 1 . . . . . 384 ARG CA . 53102 1 220 . 1 . 1 55 55 ARG CB C 13 30.676 0.000 . 1 . . . . . 384 ARG CB . 53102 1 221 . 1 . 1 55 55 ARG N N 15 120.650 0.006 . 1 . . . . . 384 ARG N . 53102 1 222 . 1 . 1 56 56 ILE H H 1 8.230 0.002 . 1 . . . . . 385 ILE H . 53102 1 223 . 1 . 1 56 56 ILE C C 13 175.920 0.000 . 1 . . . . . 385 ILE C . 53102 1 224 . 1 . 1 56 56 ILE CA C 13 61.197 0.038 . 1 . . . . . 385 ILE CA . 53102 1 225 . 1 . 1 56 56 ILE N N 15 122.416 0.008 . 1 . . . . . 385 ILE N . 53102 1 226 . 1 . 1 57 57 LYS H H 1 8.474 0.004 . 1 . . . . . 386 LYS H . 53102 1 227 . 1 . 1 57 57 LYS C C 13 176.034 0.000 . 1 . . . . . 386 LYS C . 53102 1 228 . 1 . 1 57 57 LYS CA C 13 56.216 0.000 . 1 . . . . . 386 LYS CA . 53102 1 229 . 1 . 1 57 57 LYS N N 15 126.127 0.013 . 1 . . . . . 386 LYS N . 53102 1 230 . 1 . 1 58 58 LEU H H 1 8.443 0.000 . 1 . . . . . 387 LEU H . 53102 1 231 . 1 . 1 58 58 LEU C C 13 177.121 0.000 . 1 . . . . . 387 LEU C . 53102 1 232 . 1 . 1 58 58 LEU N N 15 125.107 0.001 . 1 . . . . . 387 LEU N . 53102 1 233 . 1 . 1 59 59 GLU H H 1 8.571 0.001 . 1 . . . . . 388 GLU H . 53102 1 234 . 1 . 1 59 59 GLU C C 13 175.910 0.000 . 1 . . . . . 388 GLU C . 53102 1 235 . 1 . 1 59 59 GLU CA C 13 56.742 0.000 . 1 . . . . . 388 GLU CA . 53102 1 236 . 1 . 1 59 59 GLU N N 15 121.893 0.016 . 1 . . . . . 388 GLU N . 53102 1 237 . 1 . 1 60 60 ASN H H 1 8.598 0.002 . 1 . . . . . 389 ASN H . 53102 1 238 . 1 . 1 60 60 ASN CA C 13 51.098 0.000 . 1 . . . . . 389 ASN CA . 53102 1 239 . 1 . 1 60 60 ASN N N 15 120.064 0.001 . 1 . . . . . 389 ASN N . 53102 1 240 . 1 . 1 61 61 PRO C C 13 177.755 0.000 . 1 . . . . . 390 PRO C . 53102 1 241 . 1 . 1 61 61 PRO CA C 13 64.087 0.000 . 1 . . . . . 390 PRO CA . 53102 1 242 . 1 . 1 62 62 LEU H H 1 8.273 0.001 . 1 . . . . . 391 LEU H . 53102 1 243 . 1 . 1 62 62 LEU C C 13 177.995 0.000 . 1 . . . . . 391 LEU C . 53102 1 244 . 1 . 1 62 62 LEU CA C 13 56.075 0.009 . 1 . . . . . 391 LEU CA . 53102 1 245 . 1 . 1 62 62 LEU CB C 13 41.643 0.000 . 1 . . . . . 391 LEU CB . 53102 1 246 . 1 . 1 62 62 LEU N N 15 119.898 0.009 . 1 . . . . . 391 LEU N . 53102 1 247 . 1 . 1 63 63 ASP H H 1 8.025 0.003 . 1 . . . . . 392 ASP H . 53102 1 248 . 1 . 1 63 63 ASP C C 13 177.057 0.000 . 1 . . . . . 392 ASP C . 53102 1 249 . 1 . 1 63 63 ASP CA C 13 54.652 0.053 . 1 . . . . . 392 ASP CA . 53102 1 250 . 1 . 1 63 63 ASP CB C 13 40.728 0.000 . 1 . . . . . 392 ASP CB . 53102 1 251 . 1 . 1 63 63 ASP N N 15 120.541 0.013 . 1 . . . . . 392 ASP N . 53102 1 252 . 1 . 1 64 64 TYR H H 1 8.034 0.004 . 1 . . . . . 393 TYR H . 53102 1 253 . 1 . 1 64 64 TYR C C 13 176.621 0.000 . 1 . . . . . 393 TYR C . 53102 1 254 . 1 . 1 64 64 TYR CA C 13 60.209 0.000 . 1 . . . . . 393 TYR CA . 53102 1 255 . 1 . 1 64 64 TYR N N 15 121.642 0.017 . 1 . . . . . 393 TYR N . 53102 1 256 . 1 . 1 65 65 ALA H H 1 8.155 0.002 . 1 . . . . . 394 ALA H . 53102 1 257 . 1 . 1 65 65 ALA C C 13 179.882 0.000 . 1 . . . . . 394 ALA C . 53102 1 258 . 1 . 1 65 65 ALA CA C 13 54.673 0.084 . 1 . . . . . 394 ALA CA . 53102 1 259 . 1 . 1 65 65 ALA N N 15 122.566 0.004 . 1 . . . . . 394 ALA N . 53102 1 260 . 1 . 1 66 66 ALA H H 1 8.102 0.001 . 1 . . . . . 395 ALA H . 53102 1 261 . 1 . 1 66 66 ALA C C 13 180.031 0.000 . 1 . . . . . 395 ALA C . 53102 1 262 . 1 . 1 66 66 ALA CA C 13 54.333 0.051 . 1 . . . . . 395 ALA CA . 53102 1 263 . 1 . 1 66 66 ALA CB C 13 18.463 0.000 . 1 . . . . . 395 ALA CB . 53102 1 264 . 1 . 1 66 66 ALA N N 15 121.857 0.008 . 1 . . . . . 395 ALA N . 53102 1 265 . 1 . 1 67 67 ALA H H 1 8.169 0.002 . 1 . . . . . 396 ALA H . 53102 1 266 . 1 . 1 67 67 ALA C C 13 180.176 0.000 . 1 . . . . . 396 ALA C . 53102 1 267 . 1 . 1 67 67 ALA CA C 13 54.528 0.044 . 1 . . . . . 396 ALA CA . 53102 1 268 . 1 . 1 67 67 ALA CB C 13 18.101 0.000 . 1 . . . . . 396 ALA CB . 53102 1 269 . 1 . 1 67 67 ALA N N 15 122.794 0.009 . 1 . . . . . 396 ALA N . 53102 1 270 . 1 . 1 68 68 TRP H H 1 8.417 0.000 . 1 . . . . . 397 TRP H . 53102 1 271 . 1 . 1 68 68 TRP C C 13 177.984 0.000 . 1 . . . . . 397 TRP C . 53102 1 272 . 1 . 1 68 68 TRP CA C 13 59.572 0.000 . 1 . . . . . 397 TRP CA . 53102 1 273 . 1 . 1 68 68 TRP N N 15 120.581 0.005 . 1 . . . . . 397 TRP N . 53102 1 274 . 1 . 1 69 69 ALA H H 1 8.071 0.004 . 1 . . . . . 398 ALA H . 53102 1 275 . 1 . 1 69 69 ALA C C 13 179.824 0.000 . 1 . . . . . 398 ALA C . 53102 1 276 . 1 . 1 69 69 ALA CA C 13 54.347 0.000 . 1 . . . . . 398 ALA CA . 53102 1 277 . 1 . 1 69 69 ALA N N 15 122.404 0.003 . 1 . . . . . 398 ALA N . 53102 1 278 . 1 . 1 70 70 ALA H H 1 8.003 0.001 . 1 . . . . . 399 ALA H . 53102 1 279 . 1 . 1 70 70 ALA C C 13 179.491 0.000 . 1 . . . . . 399 ALA C . 53102 1 280 . 1 . 1 70 70 ALA CA C 13 54.273 0.004 . 1 . . . . . 399 ALA CA . 53102 1 281 . 1 . 1 70 70 ALA CB C 13 18.020 0.000 . 1 . . . . . 399 ALA CB . 53102 1 282 . 1 . 1 70 70 ALA N N 15 121.416 0.007 . 1 . . . . . 399 ALA N . 53102 1 283 . 1 . 1 71 71 ALA H H 1 7.903 0.001 . 1 . . . . . 400 ALA H . 53102 1 284 . 1 . 1 71 71 ALA C C 13 179.471 0.000 . 1 . . . . . 400 ALA C . 53102 1 285 . 1 . 1 71 71 ALA CA C 13 54.082 0.013 . 1 . . . . . 400 ALA CA . 53102 1 286 . 1 . 1 71 71 ALA CB C 13 18.202 0.000 . 1 . . . . . 400 ALA CB . 53102 1 287 . 1 . 1 71 71 ALA N N 15 121.731 0.013 . 1 . . . . . 400 ALA N . 53102 1 288 . 1 . 1 72 72 ALA H H 1 8.113 0.001 . 1 . . . . . 401 ALA H . 53102 1 289 . 1 . 1 72 72 ALA C C 13 179.364 0.000 . 1 . . . . . 401 ALA C . 53102 1 290 . 1 . 1 72 72 ALA CA C 13 53.958 0.000 . 1 . . . . . 401 ALA CA . 53102 1 291 . 1 . 1 72 72 ALA CB C 13 18.241 0.000 . 1 . . . . . 401 ALA CB . 53102 1 292 . 1 . 1 72 72 ALA N N 15 121.602 0.006 . 1 . . . . . 401 ALA N . 53102 1 293 . 1 . 1 73 73 ALA H H 1 7.878 0.002 . 1 . . . . . 402 ALA H . 53102 1 294 . 1 . 1 73 73 ALA C C 13 178.866 0.000 . 1 . . . . . 402 ALA C . 53102 1 295 . 1 . 1 73 73 ALA CA C 13 53.796 0.019 . 1 . . . . . 402 ALA CA . 53102 1 296 . 1 . 1 73 73 ALA CB C 13 18.207 0.000 . 1 . . . . . 402 ALA CB . 53102 1 297 . 1 . 1 73 73 ALA N N 15 120.690 0.016 . 1 . . . . . 402 ALA N . 53102 1 298 . 1 . 1 74 74 GLN H H 1 7.901 0.001 . 1 . . . . . 403 GLN H . 53102 1 299 . 1 . 1 74 74 GLN C C 13 176.791 0.000 . 1 . . . . . 403 GLN C . 53102 1 300 . 1 . 1 74 74 GLN CA C 13 56.728 0.000 . 1 . . . . . 403 GLN CA . 53102 1 301 . 1 . 1 74 74 GLN N N 15 117.316 0.004 . 1 . . . . . 403 GLN N . 53102 1 302 . 1 . 1 75 75 CYS H H 1 8.043 0.001 . 1 . . . . . 404 CYS H . 53102 1 303 . 1 . 1 75 75 CYS C C 13 175.107 0.000 . 1 . . . . . 404 CYS C . 53102 1 304 . 1 . 1 75 75 CYS CA C 13 60.041 0.000 . 1 . . . . . 404 CYS CA . 53102 1 305 . 1 . 1 75 75 CYS N N 15 118.887 0.010 . 1 . . . . . 404 CYS N . 53102 1 306 . 1 . 1 76 76 ARG H H 1 8.183 0.001 . 1 . . . . . 405 ARG H . 53102 1 307 . 1 . 1 76 76 ARG C C 13 176.724 0.000 . 1 . . . . . 405 ARG C . 53102 1 308 . 1 . 1 76 76 ARG CA C 13 56.988 0.000 . 1 . . . . . 405 ARG CA . 53102 1 309 . 1 . 1 76 76 ARG N N 15 122.080 0.005 . 1 . . . . . 405 ARG N . 53102 1 310 . 1 . 1 77 77 TYR H H 1 8.191 0.002 . 1 . . . . . 406 TYR H . 53102 1 311 . 1 . 1 77 77 TYR C C 13 176.428 0.000 . 1 . . . . . 406 TYR C . 53102 1 312 . 1 . 1 77 77 TYR CA C 13 58.895 0.000 . 1 . . . . . 406 TYR CA . 53102 1 313 . 1 . 1 77 77 TYR N N 15 120.408 0.003 . 1 . . . . . 406 TYR N . 53102 1 314 . 1 . 1 78 78 ALA H H 1 8.235 0.001 . 1 . . . . . 407 ALA H . 53102 1 315 . 1 . 1 78 78 ALA C C 13 178.018 0.000 . 1 . . . . . 407 ALA C . 53102 1 316 . 1 . 1 78 78 ALA CA C 13 53.408 0.013 . 1 . . . . . 407 ALA CA . 53102 1 317 . 1 . 1 78 78 ALA CB C 13 18.996 0.000 . 1 . . . . . 407 ALA CB . 53102 1 318 . 1 . 1 78 78 ALA N N 15 123.794 0.017 . 1 . . . . . 407 ALA N . 53102 1 319 . 1 . 1 79 79 ASP H H 1 8.198 0.002 . 1 . . . . . 408 ASP H . 53102 1 320 . 1 . 1 79 79 ASP C C 13 177.213 0.000 . 1 . . . . . 408 ASP C . 53102 1 321 . 1 . 1 79 79 ASP CA C 13 54.757 0.047 . 1 . . . . . 408 ASP CA . 53102 1 322 . 1 . 1 79 79 ASP CB C 13 40.823 0.000 . 1 . . . . . 408 ASP CB . 53102 1 323 . 1 . 1 79 79 ASP N N 15 118.911 0.012 . 1 . . . . . 408 ASP N . 53102 1 324 . 1 . 1 80 80 LEU H H 1 8.155 0.003 . 1 . . . . . 409 LEU H . 53102 1 325 . 1 . 1 80 80 LEU C C 13 178.241 0.000 . 1 . . . . . 409 LEU C . 53102 1 326 . 1 . 1 80 80 LEU CA C 13 56.453 0.041 . 1 . . . . . 409 LEU CA . 53102 1 327 . 1 . 1 80 80 LEU CB C 13 41.891 0.036 . 1 . . . . . 409 LEU CB . 53102 1 328 . 1 . 1 80 80 LEU N N 15 122.511 0.008 . 1 . . . . . 409 LEU N . 53102 1 329 . 1 . 1 81 81 ALA H H 1 8.259 0.002 . 1 . . . . . 410 ALA H . 53102 1 330 . 1 . 1 81 81 ALA C C 13 178.968 0.000 . 1 . . . . . 410 ALA C . 53102 1 331 . 1 . 1 81 81 ALA CA C 13 53.729 0.033 . 1 . . . . . 410 ALA CA . 53102 1 332 . 1 . 1 81 81 ALA CB C 13 18.460 0.000 . 1 . . . . . 410 ALA CB . 53102 1 333 . 1 . 1 81 81 ALA N N 15 122.573 0.006 . 1 . . . . . 410 ALA N . 53102 1 334 . 1 . 1 82 82 SER H H 1 8.030 0.002 . 1 . . . . . 411 SER H . 53102 1 335 . 1 . 1 82 82 SER C C 13 175.211 0.000 . 1 . . . . . 411 SER C . 53102 1 336 . 1 . 1 82 82 SER CA C 13 59.277 0.057 . 1 . . . . . 411 SER CA . 53102 1 337 . 1 . 1 82 82 SER CB C 13 63.366 0.000 . 1 . . . . . 411 SER CB . 53102 1 338 . 1 . 1 82 82 SER N N 15 113.693 0.008 . 1 . . . . . 411 SER N . 53102 1 339 . 1 . 1 83 83 LEU H H 1 7.978 0.001 . 1 . . . . . 412 LEU H . 53102 1 340 . 1 . 1 83 83 LEU C C 13 177.690 0.000 . 1 . . . . . 412 LEU C . 53102 1 341 . 1 . 1 83 83 LEU CA C 13 55.847 0.020 . 1 . . . . . 412 LEU CA . 53102 1 342 . 1 . 1 83 83 LEU CB C 13 42.044 0.000 . 1 . . . . . 412 LEU CB . 53102 1 343 . 1 . 1 83 83 LEU N N 15 123.047 0.010 . 1 . . . . . 412 LEU N . 53102 1 344 . 1 . 1 84 84 HIS H H 1 8.189 0.002 . 1 . . . . . 413 HIS H . 53102 1 345 . 1 . 1 84 84 HIS C C 13 176.189 0.000 . 1 . . . . . 413 HIS C . 53102 1 346 . 1 . 1 84 84 HIS CA C 13 56.516 0.024 . 1 . . . . . 413 HIS CA . 53102 1 347 . 1 . 1 84 84 HIS CB C 13 30.630 0.000 . 1 . . . . . 413 HIS CB . 53102 1 348 . 1 . 1 84 84 HIS N N 15 118.512 0.013 . 1 . . . . . 413 HIS N . 53102 1 349 . 1 . 1 85 85 GLY H H 1 8.296 0.002 . 1 . . . . . 414 GLY H . 53102 1 350 . 1 . 1 85 85 GLY C C 13 174.149 0.000 . 1 . . . . . 414 GLY C . 53102 1 351 . 1 . 1 85 85 GLY CA C 13 45.371 0.007 . 1 . . . . . 414 GLY CA . 53102 1 352 . 1 . 1 85 85 GLY N N 15 109.625 0.004 . 1 . . . . . 414 GLY N . 53102 1 353 . 1 . 1 86 86 ALA H H 1 8.319 0.001 . 1 . . . . . 415 ALA H . 53102 1 354 . 1 . 1 86 86 ALA C C 13 178.442 0.000 . 1 . . . . . 415 ALA C . 53102 1 355 . 1 . 1 86 86 ALA CA C 13 52.834 0.012 . 1 . . . . . 415 ALA CA . 53102 1 356 . 1 . 1 86 86 ALA CB C 13 19.149 0.010 . 1 . . . . . 415 ALA CB . 53102 1 357 . 1 . 1 86 86 ALA N N 15 123.836 0.010 . 1 . . . . . 415 ALA N . 53102 1 358 . 1 . 1 87 87 GLY H H 1 8.476 0.002 . 1 . . . . . 416 GLY H . 53102 1 359 . 1 . 1 87 87 GLY C C 13 174.072 0.000 . 1 . . . . . 416 GLY C . 53102 1 360 . 1 . 1 87 87 GLY CA C 13 45.237 0.013 . 1 . . . . . 416 GLY CA . 53102 1 361 . 1 . 1 87 87 GLY N N 15 108.198 0.008 . 1 . . . . . 416 GLY N . 53102 1 362 . 1 . 1 88 88 ALA H H 1 8.176 0.001 . 1 . . . . . 417 ALA H . 53102 1 363 . 1 . 1 88 88 ALA C C 13 177.494 0.004 . 1 . . . . . 417 ALA C . 53102 1 364 . 1 . 1 88 88 ALA CA C 13 52.537 0.015 . 1 . . . . . 417 ALA CA . 53102 1 365 . 1 . 1 88 88 ALA CB C 13 19.305 0.000 . 1 . . . . . 417 ALA CB . 53102 1 366 . 1 . 1 88 88 ALA N N 15 123.808 0.004 . 1 . . . . . 417 ALA N . 53102 1 367 . 1 . 1 89 89 ALA H H 1 8.365 0.001 . 1 . . . . . 418 ALA H . 53102 1 368 . 1 . 1 89 89 ALA C C 13 177.890 0.000 . 1 . . . . . 418 ALA C . 53102 1 369 . 1 . 1 89 89 ALA CA C 13 52.316 0.047 . 1 . . . . . 418 ALA CA . 53102 1 370 . 1 . 1 89 89 ALA CB C 13 19.377 0.017 . 1 . . . . . 418 ALA CB . 53102 1 371 . 1 . 1 89 89 ALA N N 15 123.015 0.010 . 1 . . . . . 418 ALA N . 53102 1 372 . 1 . 1 90 90 GLY H H 1 8.217 0.001 . 1 . . . . . 419 GLY H . 53102 1 373 . 1 . 1 90 90 GLY C C 13 172.040 0.000 . 1 . . . . . 419 GLY C . 53102 1 374 . 1 . 1 90 90 GLY CA C 13 44.505 0.001 . 1 . . . . . 419 GLY CA . 53102 1 375 . 1 . 1 90 90 GLY N N 15 108.066 0.006 . 1 . . . . . 419 GLY N . 53102 1 376 . 1 . 1 91 91 PRO C C 13 177.867 0.000 . 1 . . . . . 420 PRO C . 53102 1 377 . 1 . 1 91 91 PRO CA C 13 63.591 0.023 . 1 . . . . . 420 PRO CA . 53102 1 378 . 1 . 1 91 91 PRO CB C 13 32.071 0.000 . 1 . . . . . 420 PRO CB . 53102 1 379 . 1 . 1 92 92 GLY H H 1 8.701 0.003 . 1 . . . . . 421 GLY H . 53102 1 380 . 1 . 1 92 92 GLY C C 13 174.469 0.000 . 1 . . . . . 421 GLY C . 53102 1 381 . 1 . 1 92 92 GLY CA C 13 45.245 0.013 . 1 . . . . . 421 GLY CA . 53102 1 382 . 1 . 1 92 92 GLY N N 15 110.111 0.011 . 1 . . . . . 421 GLY N . 53102 1 383 . 1 . 1 93 93 SER H H 1 8.304 0.001 . 1 . . . . . 422 SER H . 53102 1 384 . 1 . 1 93 93 SER C C 13 175.149 0.000 . 1 . . . . . 422 SER C . 53102 1 385 . 1 . 1 93 93 SER CA C 13 58.706 0.033 . 1 . . . . . 422 SER CA . 53102 1 386 . 1 . 1 93 93 SER CB C 13 63.889 0.000 . 1 . . . . . 422 SER CB . 53102 1 387 . 1 . 1 93 93 SER N N 15 115.634 0.009 . 1 . . . . . 422 SER N . 53102 1 388 . 1 . 1 94 94 GLY H H 1 8.595 0.001 . 1 . . . . . 423 GLY H . 53102 1 389 . 1 . 1 94 94 GLY C C 13 173.826 0.000 . 1 . . . . . 423 GLY C . 53102 1 390 . 1 . 1 94 94 GLY CA C 13 45.067 0.008 . 1 . . . . . 423 GLY CA . 53102 1 391 . 1 . 1 94 94 GLY N N 15 110.916 0.008 . 1 . . . . . 423 GLY N . 53102 1 392 . 1 . 1 95 95 SER H H 1 8.275 0.001 . 1 . . . . . 424 SER H . 53102 1 393 . 1 . 1 95 95 SER C C 13 172.945 0.000 . 1 . . . . . 424 SER C . 53102 1 394 . 1 . 1 95 95 SER CA C 13 56.456 0.020 . 1 . . . . . 424 SER CA . 53102 1 395 . 1 . 1 95 95 SER CB C 13 63.326 0.000 . 1 . . . . . 424 SER CB . 53102 1 396 . 1 . 1 95 95 SER N N 15 116.890 0.008 . 1 . . . . . 424 SER N . 53102 1 397 . 1 . 1 96 96 PRO C C 13 177.179 0.000 . 1 . . . . . 425 PRO C . 53102 1 398 . 1 . 1 96 96 PRO CA C 13 63.540 0.000 . 1 . . . . . 425 PRO CA . 53102 1 399 . 1 . 1 96 96 PRO CB C 13 32.051 0.000 . 1 . . . . . 425 PRO CB . 53102 1 400 . 1 . 1 97 97 SER H H 1 8.447 0.002 . 1 . . . . . 426 SER H . 53102 1 401 . 1 . 1 97 97 SER C C 13 174.585 0.000 . 1 . . . . . 426 SER C . 53102 1 402 . 1 . 1 97 97 SER CA C 13 58.456 0.051 . 1 . . . . . 426 SER CA . 53102 1 403 . 1 . 1 97 97 SER CB C 13 63.761 0.063 . 1 . . . . . 426 SER CB . 53102 1 404 . 1 . 1 97 97 SER N N 15 115.908 0.006 . 1 . . . . . 426 SER N . 53102 1 405 . 1 . 1 98 98 ALA H H 1 8.412 0.001 . 1 . . . . . 427 ALA H . 53102 1 406 . 1 . 1 98 98 ALA C C 13 177.800 0.000 . 1 . . . . . 427 ALA C . 53102 1 407 . 1 . 1 98 98 ALA CA C 13 52.803 0.015 . 1 . . . . . 427 ALA CA . 53102 1 408 . 1 . 1 98 98 ALA CB C 13 19.058 0.000 . 1 . . . . . 427 ALA CB . 53102 1 409 . 1 . 1 98 98 ALA N N 15 126.353 0.011 . 1 . . . . . 427 ALA N . 53102 1 410 . 1 . 1 99 99 ALA H H 1 8.290 0.001 . 1 . . . . . 428 ALA H . 53102 1 411 . 1 . 1 99 99 ALA C C 13 177.923 0.000 . 1 . . . . . 428 ALA C . 53102 1 412 . 1 . 1 99 99 ALA CA C 13 52.704 0.014 . 1 . . . . . 428 ALA CA . 53102 1 413 . 1 . 1 99 99 ALA CB C 13 19.015 0.000 . 1 . . . . . 428 ALA CB . 53102 1 414 . 1 . 1 99 99 ALA N N 15 122.933 0.008 . 1 . . . . . 428 ALA N . 53102 1 415 . 1 . 1 100 100 ALA H H 1 8.302 0.001 . 1 . . . . . 429 ALA H . 53102 1 416 . 1 . 1 100 100 ALA C C 13 178.133 0.000 . 1 . . . . . 429 ALA C . 53102 1 417 . 1 . 1 100 100 ALA CA C 13 52.729 0.017 . 1 . . . . . 429 ALA CA . 53102 1 418 . 1 . 1 100 100 ALA CB C 13 19.028 0.000 . 1 . . . . . 429 ALA CB . 53102 1 419 . 1 . 1 100 100 ALA N N 15 123.107 0.010 . 1 . . . . . 429 ALA N . 53102 1 420 . 1 . 1 101 101 SER H H 1 8.279 0.001 . 1 . . . . . 430 SER H . 53102 1 421 . 1 . 1 101 101 SER C C 13 174.891 0.000 . 1 . . . . . 430 SER C . 53102 1 422 . 1 . 1 101 101 SER CA C 13 58.579 0.024 . 1 . . . . . 430 SER CA . 53102 1 423 . 1 . 1 101 101 SER CB C 13 63.700 0.000 . 1 . . . . . 430 SER CB . 53102 1 424 . 1 . 1 101 101 SER N N 15 114.727 0.012 . 1 . . . . . 430 SER N . 53102 1 425 . 1 . 1 102 102 SER H H 1 8.376 0.002 . 1 . . . . . 431 SER H . 53102 1 426 . 1 . 1 102 102 SER C C 13 174.777 0.000 . 1 . . . . . 431 SER C . 53102 1 427 . 1 . 1 102 102 SER CA C 13 58.785 0.084 . 1 . . . . . 431 SER CA . 53102 1 428 . 1 . 1 102 102 SER CB C 13 63.570 0.000 . 1 . . . . . 431 SER CB . 53102 1 429 . 1 . 1 102 102 SER N N 15 117.738 0.016 . 1 . . . . . 431 SER N . 53102 1 430 . 1 . 1 103 103 SER H H 1 8.358 0.003 . 1 . . . . . 432 SER H . 53102 1 431 . 1 . 1 103 103 SER C C 13 174.565 0.000 . 1 . . . . . 432 SER C . 53102 1 432 . 1 . 1 103 103 SER CA C 13 58.700 0.022 . 1 . . . . . 432 SER CA . 53102 1 433 . 1 . 1 103 103 SER CB C 13 63.549 0.074 . 1 . . . . . 432 SER CB . 53102 1 434 . 1 . 1 103 103 SER N N 15 117.496 0.004 . 1 . . . . . 432 SER N . 53102 1 435 . 1 . 1 104 104 TRP H H 1 8.082 0.001 . 1 . . . . . 433 TRP H . 53102 1 436 . 1 . 1 104 104 TRP C C 13 176.198 0.000 . 1 . . . . . 433 TRP C . 53102 1 437 . 1 . 1 104 104 TRP CA C 13 57.839 0.004 . 1 . . . . . 433 TRP CA . 53102 1 438 . 1 . 1 104 104 TRP CB C 13 29.254 0.000 . 1 . . . . . 433 TRP CB . 53102 1 439 . 1 . 1 104 104 TRP N N 15 122.629 0.012 . 1 . . . . . 433 TRP N . 53102 1 440 . 1 . 1 105 105 HIS H H 1 7.904 0.002 . 1 . . . . . 434 HIS H . 53102 1 441 . 1 . 1 105 105 HIS C C 13 175.540 0.000 . 1 . . . . . 434 HIS C . 53102 1 442 . 1 . 1 105 105 HIS CA C 13 56.867 0.000 . 1 . . . . . 434 HIS CA . 53102 1 443 . 1 . 1 105 105 HIS N N 15 119.694 0.003 . 1 . . . . . 434 HIS N . 53102 1 444 . 1 . 1 106 106 THR H H 1 7.940 0.002 . 1 . . . . . 435 THR H . 53102 1 445 . 1 . 1 106 106 THR C C 13 174.378 0.000 . 1 . . . . . 435 THR C . 53102 1 446 . 1 . 1 106 106 THR CA C 13 62.419 0.023 . 1 . . . . . 435 THR CA . 53102 1 447 . 1 . 1 106 106 THR CB C 13 69.528 0.000 . 1 . . . . . 435 THR CB . 53102 1 448 . 1 . 1 106 106 THR N N 15 114.795 0.013 . 1 . . . . . 435 THR N . 53102 1 449 . 1 . 1 107 107 LEU H H 1 8.170 0.002 . 1 . . . . . 436 LEU H . 53102 1 450 . 1 . 1 107 107 LEU CA C 13 55.418 0.009 . 1 . . . . . 436 LEU CA . 53102 1 451 . 1 . 1 107 107 LEU CB C 13 42.244 0.000 . 1 . . . . . 436 LEU CB . 53102 1 452 . 1 . 1 107 107 LEU N N 15 123.851 0.002 . 1 . . . . . 436 LEU N . 53102 1 453 . 1 . 1 108 108 PHE C C 13 175.809 0.000 . 1 . . . . . 437 PHE C . 53102 1 454 . 1 . 1 109 109 THR H H 1 8.162 0.002 . 1 . . . . . 438 THR H . 53102 1 455 . 1 . 1 109 109 THR C C 13 174.055 0.000 . 1 . . . . . 438 THR C . 53102 1 456 . 1 . 1 109 109 THR CA C 13 61.561 0.077 . 1 . . . . . 438 THR CA . 53102 1 457 . 1 . 1 109 109 THR CB C 13 70.050 0.000 . 1 . . . . . 438 THR CB . 53102 1 458 . 1 . 1 109 109 THR N N 15 115.934 0.011 . 1 . . . . . 438 THR N . 53102 1 459 . 1 . 1 110 110 ALA H H 1 8.430 0.002 . 1 . . . . . 439 ALA H . 53102 1 460 . 1 . 1 110 110 ALA C C 13 178.039 0.000 . 1 . . . . . 439 ALA C . 53102 1 461 . 1 . 1 110 110 ALA CA C 13 52.823 0.036 . 1 . . . . . 439 ALA CA . 53102 1 462 . 1 . 1 110 110 ALA CB C 13 19.048 0.000 . 1 . . . . . 439 ALA CB . 53102 1 463 . 1 . 1 110 110 ALA N N 15 126.331 0.001 . 1 . . . . . 439 ALA N . 53102 1 464 . 1 . 1 111 111 GLU H H 1 8.494 0.001 . 1 . . . . . 440 GLU H . 53102 1 465 . 1 . 1 111 111 GLU C C 13 176.971 0.000 . 1 . . . . . 440 GLU C . 53102 1 466 . 1 . 1 111 111 GLU CA C 13 56.934 0.016 . 1 . . . . . 440 GLU CA . 53102 1 467 . 1 . 1 111 111 GLU CB C 13 30.225 0.000 . 1 . . . . . 440 GLU CB . 53102 1 468 . 1 . 1 111 111 GLU N N 15 120.072 0.012 . 1 . . . . . 440 GLU N . 53102 1 469 . 1 . 1 112 112 GLU H H 1 8.502 0.001 . 1 . . . . . 441 GLU H . 53102 1 470 . 1 . 1 112 112 GLU C C 13 177.314 0.000 . 1 . . . . . 441 GLU C . 53102 1 471 . 1 . 1 112 112 GLU CA C 13 57.228 0.051 . 1 . . . . . 441 GLU CA . 53102 1 472 . 1 . 1 112 112 GLU CB C 13 30.176 0.001 . 1 . . . . . 441 GLU CB . 53102 1 473 . 1 . 1 112 112 GLU N N 15 121.937 0.010 . 1 . . . . . 441 GLU N . 53102 1 474 . 1 . 1 113 113 GLY H H 1 8.537 0.002 . 1 . . . . . 442 GLY H . 53102 1 475 . 1 . 1 113 113 GLY C C 13 174.190 0.000 . 1 . . . . . 442 GLY C . 53102 1 476 . 1 . 1 113 113 GLY CA C 13 45.469 0.010 . 1 . . . . . 442 GLY CA . 53102 1 477 . 1 . 1 113 113 GLY N N 15 109.760 0.012 . 1 . . . . . 442 GLY N . 53102 1 478 . 1 . 1 114 114 GLN H H 1 8.137 0.001 . 1 . . . . . 443 GLN H . 53102 1 479 . 1 . 1 114 114 GLN C C 13 175.825 0.000 . 1 . . . . . 443 GLN C . 53102 1 480 . 1 . 1 114 114 GLN CA C 13 55.747 0.027 . 1 . . . . . 443 GLN CA . 53102 1 481 . 1 . 1 114 114 GLN CB C 13 29.341 0.023 . 1 . . . . . 443 GLN CB . 53102 1 482 . 1 . 1 114 114 GLN N N 15 119.587 0.006 . 1 . . . . . 443 GLN N . 53102 1 483 . 1 . 1 115 115 LEU H H 1 8.259 0.002 . 1 . . . . . 444 LEU H . 53102 1 484 . 1 . 1 115 115 LEU C C 13 177.015 0.000 . 1 . . . . . 444 LEU C . 53102 1 485 . 1 . 1 115 115 LEU CA C 13 55.260 0.020 . 1 . . . . . 444 LEU CA . 53102 1 486 . 1 . 1 115 115 LEU CB C 13 42.507 0.046 . 1 . . . . . 444 LEU CB . 53102 1 487 . 1 . 1 115 115 LEU N N 15 123.129 0.015 . 1 . . . . . 444 LEU N . 53102 1 488 . 1 . 1 116 116 TYR H H 1 8.280 0.001 . 1 . . . . . 445 TYR H . 53102 1 489 . 1 . 1 116 116 TYR C C 13 175.899 0.000 . 1 . . . . . 445 TYR C . 53102 1 490 . 1 . 1 116 116 TYR CA C 13 57.466 0.031 . 1 . . . . . 445 TYR CA . 53102 1 491 . 1 . 1 116 116 TYR CB C 13 38.979 0.034 . 1 . . . . . 445 TYR CB . 53102 1 492 . 1 . 1 116 116 TYR N N 15 120.057 0.012 . 1 . . . . . 445 TYR N . 53102 1 493 . 1 . 1 117 117 GLY H H 1 8.178 0.002 . 1 . . . . . 446 GLY H . 53102 1 494 . 1 . 1 117 117 GLY C C 13 171.337 0.000 . 1 . . . . . 446 GLY C . 53102 1 495 . 1 . 1 117 117 GLY CA C 13 44.514 0.005 . 1 . . . . . 446 GLY CA . 53102 1 496 . 1 . 1 117 117 GLY N N 15 110.169 0.005 . 1 . . . . . 446 GLY N . 53102 1 497 . 1 . 1 118 118 PRO C C 13 176.422 0.000 . 1 . . . . . 447 PRO C . 53102 1 498 . 1 . 1 118 118 PRO CA C 13 63.323 0.003 . 1 . . . . . 447 PRO CA . 53102 1 499 . 1 . 1 118 118 PRO CB C 13 32.063 0.000 . 1 . . . . . 447 PRO CB . 53102 1 500 . 1 . 1 119 119 CYS H H 1 8.180 0.001 . 1 . . . . . 448 CYS H . 53102 1 501 . 1 . 1 119 119 CYS C C 13 178.802 0.000 . 1 . . . . . 448 CYS C . 53102 1 502 . 1 . 1 119 119 CYS CA C 13 59.482 0.019 . 1 . . . . . 448 CYS CA . 53102 1 503 . 1 . 1 119 119 CYS CB C 13 29.115 0.000 . 1 . . . . . 448 CYS CB . 53102 1 504 . 1 . 1 119 119 CYS N N 15 123.830 0.010 . 1 . . . . . 448 CYS N . 53102 1 stop_ save_