################################### # 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 50678 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'human thrombin' _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 '3D HN(CO)CA' . . . 50678 1 2 '3D HNCA' . . . 50678 1 3 '3D 15N-separated NOESY' . . . 50678 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 . . 50678 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 3 3 GLY H H 1 8.60009 . . . . . . . . 3 GLY H . 50678 1 2 . 1 . 1 3 3 GLY CA C 13 44.921 . . . . . . . . 3 GLY CA . 50678 1 3 . 1 . 1 3 3 GLY N N 15 111.23524 . . . . . . . . 3 GLY N . 50678 1 4 . 1 . 1 4 4 SER H H 1 8.26978 . . . . . . . . 4 SER H . 50678 1 5 . 1 . 1 4 4 SER CA C 13 58.615 . . . . . . . . 4 SER CA . 50678 1 6 . 1 . 1 4 4 SER N N 15 117.64459 . . . . . . . . 4 SER N . 50678 1 7 . 1 . 1 5 5 GLY H H 1 8.34142 . . . . . . . . 5 GLY H . 50678 1 8 . 1 . 1 5 5 GLY CA C 13 45.33 . . . . . . . . 5 GLY CA . 50678 1 9 . 1 . 1 5 5 GLY N N 15 110.78382 . . . . . . . . 5 GLY N . 50678 1 10 . 1 . 1 6 6 GLU H H 1 8.22896 . . . . . . . . 6 GLU H . 50678 1 11 . 1 . 1 6 6 GLU CA C 13 57.051 . . . . . . . . 6 GLU CA . 50678 1 12 . 1 . 1 6 6 GLU N N 15 120.91379 . . . . . . . . 6 GLU N . 50678 1 13 . 1 . 1 7 7 ALA H H 1 8.36025 . . . . . . . . 7 ALA H . 50678 1 14 . 1 . 1 7 7 ALA CA C 13 53.592 . . . . . . . . 7 ALA CA . 50678 1 15 . 1 . 1 7 7 ALA N N 15 124.25745 . . . . . . . . 7 ALA N . 50678 1 16 . 1 . 1 8 8 ASP H H 1 8.25516 . . . . . . . . 8 ASP H . 50678 1 17 . 1 . 1 8 8 ASP CA C 13 52.897 . . . . . . . . 8 ASP CA . 50678 1 18 . 1 . 1 8 8 ASP N N 15 118.17862 . . . . . . . . 8 ASP N . 50678 1 19 . 1 . 1 9 9 CYS H H 1 7.73308 . . . . . . . . 9 CYS H . 50678 1 20 . 1 . 1 9 9 CYS CA C 13 54.945 . . . . . . . . 9 CYS CA . 50678 1 21 . 1 . 1 9 9 CYS N N 15 118.45165 . . . . . . . . 9 CYS N . 50678 1 22 . 1 . 1 10 10 GLY H H 1 9.14688 . . . . . . . . 10 GLY H . 50678 1 23 . 1 . 1 10 10 GLY CA C 13 47.803 . . . . . . . . 10 GLY CA . 50678 1 24 . 1 . 1 10 10 GLY N N 15 104.77926 . . . . . . . . 10 GLY N . 50678 1 25 . 1 . 1 11 11 LEU H H 1 7.17429 . . . . . . . . 11 LEU H . 50678 1 26 . 1 . 1 11 11 LEU CA C 13 52.502 . . . . . . . . 11 LEU CA . 50678 1 27 . 1 . 1 11 11 LEU N N 15 120.00967 . . . . . . . . 11 LEU N . 50678 1 28 . 1 . 1 12 12 ARG H H 1 8.72835 . . . . . . . . 12 ARG H . 50678 1 29 . 1 . 1 12 12 ARG CA C 13 54.159 . . . . . . . . 12 ARG CA . 50678 1 30 . 1 . 1 12 12 ARG N N 15 120.91016 . . . . . . . . 12 ARG N . 50678 1 31 . 1 . 1 14 14 LEU H H 1 7.79491 . . . . . . . . 14 LEU H . 50678 1 32 . 1 . 1 14 14 LEU CA C 13 53.927 . . . . . . . . 14 LEU CA . 50678 1 33 . 1 . 1 14 14 LEU N N 15 109.8229 . . . . . . . . 14 LEU N . 50678 1 34 . 1 . 1 15 15 PHE H H 1 7.06201 . . . . . . . . 15 PHE H . 50678 1 35 . 1 . 1 15 15 PHE CA C 13 58.752 . . . . . . . . 15 PHE CA . 50678 1 36 . 1 . 1 15 15 PHE N N 15 113.64696 . . . . . . . . 15 PHE N . 50678 1 37 . 1 . 1 16 16 GLU H H 1 8.9979 . . . . . . . . 16 GLU H . 50678 1 38 . 1 . 1 16 16 GLU CA C 13 63.021 . . . . . . . . 16 GLU CA . 50678 1 39 . 1 . 1 16 16 GLU N N 15 125.96862 . . . . . . . . 16 GLU N . 50678 1 40 . 1 . 1 17 17 LYS H H 1 7.72878 . . . . . . . . 17 LYS H . 50678 1 41 . 1 . 1 17 17 LYS CA C 13 58.355 . . . . . . . . 17 LYS CA . 50678 1 42 . 1 . 1 17 17 LYS N N 15 113.75761 . . . . . . . . 17 LYS N . 50678 1 43 . 1 . 1 18 18 LYS H H 1 7.17523 . . . . . . . . 18 LYS H . 50678 1 44 . 1 . 1 18 18 LYS CA C 13 54.713 . . . . . . . . 18 LYS CA . 50678 1 45 . 1 . 1 18 18 LYS N N 15 116.90848 . . . . . . . . 18 LYS N . 50678 1 46 . 1 . 1 19 19 SER H H 1 7.64123 . . . . . . . . 19 SER H . 50678 1 47 . 1 . 1 19 19 SER CA C 13 58.755 . . . . . . . . 19 SER CA . 50678 1 48 . 1 . 1 19 19 SER N N 15 112.48748 . . . . . . . . 19 SER N . 50678 1 49 . 1 . 1 20 20 LEU H H 1 7.82004 . . . . . . . . 20 LEU H . 50678 1 50 . 1 . 1 20 20 LEU CA C 13 52.778 . . . . . . . . 20 LEU CA . 50678 1 51 . 1 . 1 20 20 LEU N N 15 120.47018 . . . . . . . . 20 LEU N . 50678 1 52 . 1 . 1 21 21 GLU H H 1 8.41397 . . . . . . . . 21 GLU H . 50678 1 53 . 1 . 1 21 21 GLU CA C 13 54.426 . . . . . . . . 21 GLU CA . 50678 1 54 . 1 . 1 21 21 GLU N N 15 121.98693 . . . . . . . . 21 GLU N . 50678 1 55 . 1 . 1 22 22 ASP H H 1 9.70093 . . . . . . . . 22 ASP H . 50678 1 56 . 1 . 1 22 22 ASP CA C 13 53.137 . . . . . . . . 22 ASP CA . 50678 1 57 . 1 . 1 22 22 ASP N N 15 125.55595 . . . . . . . . 22 ASP N . 50678 1 58 . 1 . 1 23 23 LYS H H 1 9.99412 . . . . . . . . 23 LYS H . 50678 1 59 . 1 . 1 23 23 LYS CA C 13 59.179 . . . . . . . . 23 LYS CA . 50678 1 60 . 1 . 1 23 23 LYS N N 15 117.68293 . . . . . . . . 23 LYS N . 50678 1 61 . 1 . 1 24 24 THR H H 1 8.12566 . . . . . . . . 24 THR H . 50678 1 62 . 1 . 1 24 24 THR CA C 13 60.709 . . . . . . . . 24 THR CA . 50678 1 63 . 1 . 1 24 24 THR N N 15 104.7171 . . . . . . . . 24 THR N . 50678 1 64 . 1 . 1 25 25 GLU H H 1 8.04795 . . . . . . . . 25 GLU H . 50678 1 65 . 1 . 1 25 25 GLU CA C 13 59.74 . . . . . . . . 25 GLU CA . 50678 1 66 . 1 . 1 25 25 GLU N N 15 123.60511 . . . . . . . . 25 GLU N . 50678 1 67 . 1 . 1 26 26 ARG H H 1 8.89724 . . . . . . . . 26 ARG H . 50678 1 68 . 1 . 1 26 26 ARG CA C 13 58.631 . . . . . . . . 26 ARG CA . 50678 1 69 . 1 . 1 26 26 ARG N N 15 122.71084 . . . . . . . . 26 ARG N . 50678 1 70 . 1 . 1 27 27 GLU H H 1 7.54393 . . . . . . . . 27 GLU H . 50678 1 71 . 1 . 1 27 27 GLU CA C 13 58.026 . . . . . . . . 27 GLU CA . 50678 1 72 . 1 . 1 27 27 GLU N N 15 118.91294 . . . . . . . . 27 GLU N . 50678 1 73 . 1 . 1 28 28 LEU H H 1 7.04569 . . . . . . . . 28 LEU H . 50678 1 74 . 1 . 1 28 28 LEU CA C 13 57.429 . . . . . . . . 28 LEU CA . 50678 1 75 . 1 . 1 28 28 LEU N N 15 117.97736 . . . . . . . . 28 LEU N . 50678 1 76 . 1 . 1 29 29 LEU H H 1 7.15175 . . . . . . . . 29 LEU H . 50678 1 77 . 1 . 1 29 29 LEU CA C 13 57.084 . . . . . . . . 29 LEU CA . 50678 1 78 . 1 . 1 29 29 LEU N N 15 120.34059 . . . . . . . . 29 LEU N . 50678 1 79 . 1 . 1 30 30 GLU H H 1 8.35102 . . . . . . . . 30 GLU H . 50678 1 80 . 1 . 1 30 30 GLU CA C 13 57.75 . . . . . . . . 30 GLU CA . 50678 1 81 . 1 . 1 30 30 GLU N N 15 116.9936 . . . . . . . . 30 GLU N . 50678 1 82 . 1 . 1 31 31 SER H H 1 7.16815 . . . . . . . . 31 SER H . 50678 1 83 . 1 . 1 31 31 SER CA C 13 59.62 . . . . . . . . 31 SER CA . 50678 1 84 . 1 . 1 31 31 SER N N 15 115.20407 . . . . . . . . 31 SER N . 50678 1 85 . 1 . 1 32 32 TYR H H 1 6.5572 . . . . . . . . 32 TYR H . 50678 1 86 . 1 . 1 32 32 TYR CA C 13 53.309 . . . . . . . . 32 TYR CA . 50678 1 87 . 1 . 1 32 32 TYR N N 15 121.48369 . . . . . . . . 32 TYR N . 50678 1 88 . 1 . 1 33 33 ILE H H 1 7.12927 . . . . . . . . 33 ILE H . 50678 1 89 . 1 . 1 33 33 ILE CA C 13 60.942 . . . . . . . . 33 ILE CA . 50678 1 90 . 1 . 1 33 33 ILE N N 15 119.29418 . . . . . . . . 33 ILE N . 50678 1 91 . 1 . 1 34 34 ASP H H 1 8.27991 . . . . . . . . 34 ASP H . 50678 1 92 . 1 . 1 34 34 ASP CA C 13 54.212 . . . . . . . . 34 ASP CA . 50678 1 93 . 1 . 1 34 34 ASP N N 15 124.43677 . . . . . . . . 34 ASP N . 50678 1 94 . 1 . 1 35 35 GLY H H 1 8.34142 . . . . . . . . 35 GLY H . 50678 1 95 . 1 . 1 35 35 GLY CA C 13 45.33 . . . . . . . . 35 GLY CA . 50678 1 96 . 1 . 1 35 35 GLY N N 15 110.78382 . . . . . . . . 35 GLY N . 50678 1 97 . 1 . 1 36 36 ARG H H 1 7.75465 . . . . . . . . 36 ARG H . 50678 1 98 . 1 . 1 36 36 ARG CA C 13 57.142 . . . . . . . . 36 ARG CA . 50678 1 99 . 1 . 1 36 36 ARG N N 15 126.12436 . . . . . . . . 36 ARG N . 50678 1 100 . 1 . 1 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 1 101 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 1 102 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 1 103 . 1 . 1 39 39 GLU H H 1 9.30974 . . . . . . . . 39 GLU H . 50678 1 104 . 1 . 1 39 39 GLU CA C 13 57.083 . . . . . . . . 39 GLU CA . 50678 1 105 . 1 . 1 39 39 GLU N N 15 121.03438 . . . . . . . . 39 GLU N . 50678 1 106 . 1 . 1 40 40 GLY H H 1 7.82016 . . . . . . . . 40 GLY H . 50678 1 107 . 1 . 1 40 40 GLY CA C 13 43.816 . . . . . . . . 40 GLY CA . 50678 1 108 . 1 . 1 40 40 GLY N N 15 106.51639 . . . . . . . . 40 GLY N . 50678 1 109 . 1 . 1 41 41 SER H H 1 8.37136 . . . . . . . . 41 SER H . 50678 1 110 . 1 . 1 41 41 SER CA C 13 56.165 . . . . . . . . 41 SER CA . 50678 1 111 . 1 . 1 41 41 SER N N 15 112.86229 . . . . . . . . 41 SER N . 50678 1 112 . 1 . 1 42 42 ASP H H 1 8.36822 . . . . . . . . 42 ASP H . 50678 1 113 . 1 . 1 42 42 ASP CA C 13 54.456 . . . . . . . . 42 ASP CA . 50678 1 114 . 1 . 1 42 42 ASP N N 15 120.73103 . . . . . . . . 42 ASP N . 50678 1 115 . 1 . 1 43 43 ALA H H 1 8.92403 . . . . . . . . 43 ALA H . 50678 1 116 . 1 . 1 43 43 ALA CA C 13 51.174 . . . . . . . . 43 ALA CA . 50678 1 117 . 1 . 1 43 43 ALA N N 15 125.93134 . . . . . . . . 43 ALA N . 50678 1 118 . 1 . 1 44 44 GLU H H 1 7.26984 . . . . . . . . 44 GLU H . 50678 1 119 . 1 . 1 44 44 GLU CA C 13 55.717 . . . . . . . . 44 GLU CA . 50678 1 120 . 1 . 1 44 44 GLU N N 15 121.32176 . . . . . . . . 44 GLU N . 50678 1 121 . 1 . 1 45 45 ILE H H 1 8.5486 . . . . . . . . 45 ILE H . 50678 1 122 . 1 . 1 45 45 ILE CA C 13 62.129 . . . . . . . . 45 ILE CA . 50678 1 123 . 1 . 1 45 45 ILE N N 15 124.91541 . . . . . . . . 45 ILE N . 50678 1 124 . 1 . 1 46 46 GLY H H 1 9.03696 . . . . . . . . 46 GLY H . 50678 1 125 . 1 . 1 46 46 GLY CA C 13 45.131 . . . . . . . . 46 GLY CA . 50678 1 126 . 1 . 1 46 46 GLY N N 15 113.35576 . . . . . . . . 46 GLY N . 50678 1 127 . 1 . 1 47 47 MET H H 1 7.57296 . . . . . . . . 47 MET H . 50678 1 128 . 1 . 1 47 47 MET CA C 13 56.342 . . . . . . . . 47 MET CA . 50678 1 129 . 1 . 1 47 47 MET N N 15 117.21585 . . . . . . . . 47 MET N . 50678 1 130 . 1 . 1 48 48 SER H H 1 8.93434 . . . . . . . . 48 SER H . 50678 1 131 . 1 . 1 48 48 SER CA C 13 59.531 . . . . . . . . 48 SER CA . 50678 1 132 . 1 . 1 48 48 SER N N 15 114.66965 . . . . . . . . 48 SER N . 50678 1 133 . 1 . 1 50 50 TRP H H 1 5.86982 . . . . . . . . 50 TRP H . 50678 1 134 . 1 . 1 50 50 TRP CA C 13 54.056 . . . . . . . . 50 TRP CA . 50678 1 135 . 1 . 1 50 50 TRP N N 15 118.46044 . . . . . . . . 50 TRP N . 50678 1 136 . 1 . 1 64 64 CYS H H 1 7.70936 . . . . . . . . 64 CYS H . 50678 1 137 . 1 . 1 64 64 CYS CA C 13 55.936 . . . . . . . . 64 CYS CA . 50678 1 138 . 1 . 1 64 64 CYS N N 15 117.05511 . . . . . . . . 64 CYS N . 50678 1 139 . 1 . 1 65 65 GLY H H 1 9.00962 . . . . . . . . 65 GLY H . 50678 1 140 . 1 . 1 65 65 GLY CA C 13 43.203 . . . . . . . . 65 GLY CA . 50678 1 141 . 1 . 1 65 65 GLY N N 15 106.48238 . . . . . . . . 65 GLY N . 50678 1 142 . 1 . 1 66 66 ALA H H 1 7.86401 . . . . . . . . 66 ALA H . 50678 1 143 . 1 . 1 66 66 ALA CA C 13 50.926 . . . . . . . . 66 ALA CA . 50678 1 144 . 1 . 1 66 66 ALA N N 15 115.97558 . . . . . . . . 66 ALA N . 50678 1 145 . 1 . 1 68 68 LEU H H 1 9.42306 . . . . . . . . 68 LEU H . 50678 1 146 . 1 . 1 68 68 LEU CA C 13 54.316 . . . . . . . . 68 LEU CA . 50678 1 147 . 1 . 1 68 68 LEU N N 15 126.39384 . . . . . . . . 68 LEU N . 50678 1 148 . 1 . 1 69 69 ILE H H 1 8.15678 . . . . . . . . 69 ILE H . 50678 1 149 . 1 . 1 69 69 ILE CA C 13 60.859 . . . . . . . . 69 ILE CA . 50678 1 150 . 1 . 1 69 69 ILE N N 15 117.94565 . . . . . . . . 69 ILE N . 50678 1 151 . 1 . 1 70 70 SER H H 1 8.3947 . . . . . . . . 70 SER H . 50678 1 152 . 1 . 1 70 70 SER CA C 13 57.216 . . . . . . . . 70 SER CA . 50678 1 153 . 1 . 1 70 70 SER N N 15 116.72537 . . . . . . . . 70 SER N . 50678 1 154 . 1 . 1 71 71 ASP H H 1 8.86558 . . . . . . . . 71 ASP H . 50678 1 155 . 1 . 1 71 71 ASP CA C 13 55.439 . . . . . . . . 71 ASP CA . 50678 1 156 . 1 . 1 71 71 ASP N N 15 115.9972 . . . . . . . . 71 ASP N . 50678 1 157 . 1 . 1 72 72 ARG H H 1 7.82536 . . . . . . . . 72 ARG H . 50678 1 158 . 1 . 1 72 72 ARG CA C 13 53.918 . . . . . . . . 72 ARG CA . 50678 1 159 . 1 . 1 72 72 ARG N N 15 114.2126 . . . . . . . . 72 ARG N . 50678 1 160 . 1 . 1 73 73 TRP H H 1 7.13592 . . . . . . . . 73 TRP H . 50678 1 161 . 1 . 1 73 73 TRP CA C 13 56.397 . . . . . . . . 73 TRP CA . 50678 1 162 . 1 . 1 73 73 TRP N N 15 118.76419 . . . . . . . . 73 TRP N . 50678 1 163 . 1 . 1 74 74 VAL H H 1 9.09803 . . . . . . . . 74 VAL H . 50678 1 164 . 1 . 1 74 74 VAL CA C 13 59.189 . . . . . . . . 74 VAL CA . 50678 1 165 . 1 . 1 74 74 VAL N N 15 121.89858 . . . . . . . . 74 VAL N . 50678 1 166 . 1 . 1 75 75 LEU H H 1 9.56652 . . . . . . . . 75 LEU H . 50678 1 167 . 1 . 1 75 75 LEU CA C 13 53.348 . . . . . . . . 75 LEU CA . 50678 1 168 . 1 . 1 75 75 LEU N N 15 129.8509 . . . . . . . . 75 LEU N . 50678 1 169 . 1 . 1 76 76 THR H H 1 9.01627 . . . . . . . . 76 THR H . 50678 1 170 . 1 . 1 76 76 THR CA C 13 59.773 . . . . . . . . 76 THR CA . 50678 1 171 . 1 . 1 76 76 THR N N 15 121.50739 . . . . . . . . 76 THR N . 50678 1 172 . 1 . 1 77 77 ALA H H 1 8.09011 . . . . . . . . 77 ALA H . 50678 1 173 . 1 . 1 77 77 ALA CA C 13 50.468 . . . . . . . . 77 ALA CA . 50678 1 174 . 1 . 1 77 77 ALA N N 15 122.83701 . . . . . . . . 77 ALA N . 50678 1 175 . 1 . 1 78 78 ALA H H 1 6.55494 . . . . . . . . 78 ALA H . 50678 1 176 . 1 . 1 78 78 ALA CA C 13 55.465 . . . . . . . . 78 ALA CA . 50678 1 177 . 1 . 1 78 78 ALA N N 15 127.84054 . . . . . . . . 78 ALA N . 50678 1 178 . 1 . 1 79 79 HIS H H 1 10.44168 . . . . . . . . 79 HIS H . 50678 1 179 . 1 . 1 79 79 HIS N N 15 117.70912 . . . . . . . . 79 HIS N . 50678 1 180 . 1 . 1 80 80 CYS H H 1 6.72606 . . . . . . . . 80 CYS H . 50678 1 181 . 1 . 1 80 80 CYS CA C 13 54.487 . . . . . . . . 80 CYS CA . 50678 1 182 . 1 . 1 80 80 CYS N N 15 116.68813 . . . . . . . . 80 CYS N . 50678 1 183 . 1 . 1 81 81 LEU H H 1 7.39 . . . . . . . . 81 LEU H . 50678 1 184 . 1 . 1 81 81 LEU CA C 13 54.83 . . . . . . . . 81 LEU CA . 50678 1 185 . 1 . 1 81 81 LEU N N 15 116.451 . . . . . . . . 81 LEU N . 50678 1 186 . 1 . 1 82 82 LEU H H 1 8.0959 . . . . . . . . 82 LEU H . 50678 1 187 . 1 . 1 82 82 LEU CA C 13 53.54 . . . . . . . . 82 LEU CA . 50678 1 188 . 1 . 1 82 82 LEU N N 15 120.30991 . . . . . . . . 82 LEU N . 50678 1 189 . 1 . 1 83 83 TYR H H 1 9.22695 . . . . . . . . 83 TYR H . 50678 1 190 . 1 . 1 83 83 TYR CA C 13 57.116 . . . . . . . . 83 TYR CA . 50678 1 191 . 1 . 1 83 83 TYR N N 15 125.48659 . . . . . . . . 83 TYR N . 50678 1 192 . 1 . 1 86 86 TRP H H 1 7.062 . . . . . . . . 86 TRP H . 50678 1 193 . 1 . 1 86 86 TRP CA C 13 52.997 . . . . . . . . 86 TRP CA . 50678 1 194 . 1 . 1 86 86 TRP N N 15 113.647 . . . . . . . . 86 TRP N . 50678 1 195 . 1 . 1 87 87 ASP H H 1 8.47042 . . . . . . . . 87 ASP H . 50678 1 196 . 1 . 1 87 87 ASP CA C 13 54.869 . . . . . . . . 87 ASP CA . 50678 1 197 . 1 . 1 87 87 ASP N N 15 118.86783 . . . . . . . . 87 ASP N . 50678 1 198 . 1 . 1 88 88 LYS H H 1 6.64 . . . . . . . . 88 LYS H . 50678 1 199 . 1 . 1 88 88 LYS N N 15 115.806 . . . . . . . . 88 LYS N . 50678 1 200 . 1 . 1 89 89 ASN H H 1 8.16033 . . . . . . . . 89 ASN H . 50678 1 201 . 1 . 1 89 89 ASN CA C 13 52.396 . . . . . . . . 89 ASN CA . 50678 1 202 . 1 . 1 89 89 ASN N N 15 128.51167 . . . . . . . . 89 ASN N . 50678 1 203 . 1 . 1 90 90 PHE H H 1 8.414 . . . . . . . . 90 PHE H . 50678 1 204 . 1 . 1 90 90 PHE CA C 13 57.62 . . . . . . . . 90 PHE CA . 50678 1 205 . 1 . 1 90 90 PHE N N 15 121.987 . . . . . . . . 90 PHE N . 50678 1 206 . 1 . 1 91 91 THR H H 1 9.17628 . . . . . . . . 91 THR H . 50678 1 207 . 1 . 1 91 91 THR CA C 13 59.43 . . . . . . . . 91 THR CA . 50678 1 208 . 1 . 1 91 91 THR N N 15 111.67661 . . . . . . . . 91 THR N . 50678 1 209 . 1 . 1 92 92 GLU H H 1 10.014 . . . . . . . . 92 GLU H . 50678 1 210 . 1 . 1 92 92 GLU N N 15 118.798 . . . . . . . . 92 GLU N . 50678 1 211 . 1 . 1 93 93 ASN H H 1 8.021 . . . . . . . . 93 ASN H . 50678 1 212 . 1 . 1 93 93 ASN CA C 13 54.179 . . . . . . . . 93 ASN CA . 50678 1 213 . 1 . 1 93 93 ASN N N 15 115.094 . . . . . . . . 93 ASN N . 50678 1 214 . 1 . 1 94 94 ASP H H 1 7.80087 . . . . . . . . 94 ASP H . 50678 1 215 . 1 . 1 94 94 ASP CA C 13 55.431 . . . . . . . . 94 ASP CA . 50678 1 216 . 1 . 1 94 94 ASP N N 15 116.30327 . . . . . . . . 94 ASP N . 50678 1 217 . 1 . 1 95 95 LEU H H 1 6.738 . . . . . . . . 95 LEU H . 50678 1 218 . 1 . 1 95 95 LEU CA C 13 53.493 . . . . . . . . 95 LEU CA . 50678 1 219 . 1 . 1 95 95 LEU N N 15 118.31 . . . . . . . . 95 LEU N . 50678 1 220 . 1 . 1 96 96 LEU H H 1 8.9 . . . . . . . . 96 LEU H . 50678 1 221 . 1 . 1 96 96 LEU CA C 13 54.361 . . . . . . . . 96 LEU CA . 50678 1 222 . 1 . 1 96 96 LEU N N 15 117.351 . . . . . . . . 96 LEU N . 50678 1 223 . 1 . 1 114 114 ILE H H 1 8.49701 . . . . . . . . 114 ILE H . 50678 1 224 . 1 . 1 114 114 ILE CA C 13 59.879 . . . . . . . . 114 ILE CA . 50678 1 225 . 1 . 1 114 114 ILE N N 15 123.98919 . . . . . . . . 114 ILE N . 50678 1 226 . 1 . 1 115 115 SER H H 1 8.84342 . . . . . . . . 115 SER H . 50678 1 227 . 1 . 1 115 115 SER CA C 13 56.77 . . . . . . . . 115 SER CA . 50678 1 228 . 1 . 1 115 115 SER N N 15 120.84911 . . . . . . . . 115 SER N . 50678 1 229 . 1 . 1 116 116 MET H H 1 8.72013 . . . . . . . . 116 MET H . 50678 1 230 . 1 . 1 116 116 MET CA C 13 53.988 . . . . . . . . 116 MET CA . 50678 1 231 . 1 . 1 116 116 MET N N 15 123.06954 . . . . . . . . 116 MET N . 50678 1 232 . 1 . 1 117 117 LEU H H 1 9.40808 . . . . . . . . 117 LEU H . 50678 1 233 . 1 . 1 117 117 LEU N N 15 53.789 . . . . . . . . 117 LEU N . 50678 1 234 . 1 . 1 118 118 GLU H H 1 9.20337 . . . . . . . . 118 GLU H . 50678 1 235 . 1 . 1 118 118 GLU CA C 13 56.477 . . . . . . . . 118 GLU CA . 50678 1 236 . 1 . 1 118 118 GLU N N 15 122.33759 . . . . . . . . 118 GLU N . 50678 1 237 . 1 . 1 119 119 LYS H H 1 6.98916 . . . . . . . . 119 LYS H . 50678 1 238 . 1 . 1 119 119 LYS N N 15 114.33436 . . . . . . . . 119 LYS N . 50678 1 239 . 1 . 1 122 122 ILE H H 1 8.94528 . . . . . . . . 122 ILE H . 50678 1 240 . 1 . 1 122 122 ILE CA C 13 59.808 . . . . . . . . 122 ILE CA . 50678 1 241 . 1 . 1 122 122 ILE N N 15 125.5706 . . . . . . . . 122 ILE N . 50678 1 242 . 1 . 1 123 123 HIS H H 1 6.94038 . . . . . . . . 123 HIS H . 50678 1 243 . 1 . 1 123 123 HIS CA C 13 57.287 . . . . . . . . 123 HIS CA . 50678 1 244 . 1 . 1 123 123 HIS N N 15 130.01183 . . . . . . . . 123 HIS N . 50678 1 245 . 1 . 1 125 125 ARG H H 1 11.12438 . . . . . . . . 125 ARG H . 50678 1 246 . 1 . 1 125 125 ARG CA C 13 53.758 . . . . . . . . 125 ARG CA . 50678 1 247 . 1 . 1 125 125 ARG N N 15 121.07046 . . . . . . . . 125 ARG N . 50678 1 248 . 1 . 1 126 126 TYR H H 1 7.57101 . . . . . . . . 126 TYR H . 50678 1 249 . 1 . 1 126 126 TYR CA C 13 56.932 . . . . . . . . 126 TYR CA . 50678 1 250 . 1 . 1 126 126 TYR N N 15 124.43891 . . . . . . . . 126 TYR N . 50678 1 251 . 1 . 1 127 127 ASN H H 1 8.844 . . . . . . . . 127 ASN H . 50678 1 252 . 1 . 1 127 127 ASN CA C 13 50.274 . . . . . . . . 127 ASN CA . 50678 1 253 . 1 . 1 127 127 ASN N N 15 131.408 . . . . . . . . 127 ASN N . 50678 1 254 . 1 . 1 128 128 TRP H H 1 6.36653 . . . . . . . . 128 TRP H . 50678 1 255 . 1 . 1 128 128 TRP CA C 13 56.003 . . . . . . . . 128 TRP CA . 50678 1 256 . 1 . 1 128 128 TRP N N 15 119.55937 . . . . . . . . 128 TRP N . 50678 1 257 . 1 . 1 129 129 ARG H H 1 6.77637 . . . . . . . . 129 ARG H . 50678 1 258 . 1 . 1 129 129 ARG CA C 13 58.11 . . . . . . . . 129 ARG CA . 50678 1 259 . 1 . 1 129 129 ARG N N 15 121.43453 . . . . . . . . 129 ARG N . 50678 1 260 . 1 . 1 133 133 ASP H H 1 7.31 . . . . . . . . 133 ASP H . 50678 1 261 . 1 . 1 133 133 ASP CA C 13 54.934 . . . . . . . . 133 ASP CA . 50678 1 262 . 1 . 1 133 133 ASP N N 15 117.563 . . . . . . . . 133 ASP N . 50678 1 263 . 1 . 1 134 134 ARG H H 1 8.39456 . . . . . . . . 134 ARG H . 50678 1 264 . 1 . 1 134 134 ARG CA C 13 57.362 . . . . . . . . 134 ARG CA . 50678 1 265 . 1 . 1 134 134 ARG N N 15 119.62621 . . . . . . . . 134 ARG N . 50678 1 266 . 1 . 1 135 135 ASP H H 1 7.06201 . . . . . . . . 135 ASP H . 50678 1 267 . 1 . 1 135 135 ASP CA C 13 52.964 . . . . . . . . 135 ASP CA . 50678 1 268 . 1 . 1 135 135 ASP N N 15 113.64696 . . . . . . . . 135 ASP N . 50678 1 269 . 1 . 1 136 136 ILE H H 1 8.10637 . . . . . . . . 136 ILE H . 50678 1 270 . 1 . 1 136 136 ILE CA C 13 60.321 . . . . . . . . 136 ILE CA . 50678 1 271 . 1 . 1 136 136 ILE N N 15 125.88025 . . . . . . . . 136 ILE N . 50678 1 272 . 1 . 1 137 137 ALA H H 1 8.36229 . . . . . . . . 137 ALA H . 50678 1 273 . 1 . 1 137 137 ALA CA C 13 50.386 . . . . . . . . 137 ALA CA . 50678 1 274 . 1 . 1 137 137 ALA N N 15 127.42443 . . . . . . . . 137 ALA N . 50678 1 275 . 1 . 1 138 138 LEU H H 1 9.42207 . . . . . . . . 138 LEU H . 50678 1 276 . 1 . 1 138 138 LEU CA C 13 52.471 . . . . . . . . 138 LEU CA . 50678 1 277 . 1 . 1 138 138 LEU N N 15 120.87591 . . . . . . . . 138 LEU N . 50678 1 278 . 1 . 1 139 139 MET H H 1 9.6228 . . . . . . . . 139 MET H . 50678 1 279 . 1 . 1 139 139 MET CA C 13 53.733 . . . . . . . . 139 MET CA . 50678 1 280 . 1 . 1 139 139 MET N N 15 118.37853 . . . . . . . . 139 MET N . 50678 1 281 . 1 . 1 140 140 LYS H H 1 8.6618 . . . . . . . . 140 LYS H . 50678 1 282 . 1 . 1 140 140 LYS CA C 13 53.581 . . . . . . . . 140 LYS CA . 50678 1 283 . 1 . 1 140 140 LYS N N 15 126.24707 . . . . . . . . 140 LYS N . 50678 1 284 . 1 . 1 141 141 LEU H H 1 8.74063 . . . . . . . . 141 LEU H . 50678 1 285 . 1 . 1 141 141 LEU CA C 13 53.601 . . . . . . . . 141 LEU CA . 50678 1 286 . 1 . 1 141 141 LEU N N 15 126.20308 . . . . . . . . 141 LEU N . 50678 1 287 . 1 . 1 142 142 LYS H H 1 8.03845 . . . . . . . . 142 LYS H . 50678 1 288 . 1 . 1 142 142 LYS CA C 13 58.665 . . . . . . . . 142 LYS CA . 50678 1 289 . 1 . 1 142 142 LYS N N 15 120.79517 . . . . . . . . 142 LYS N . 50678 1 290 . 1 . 1 143 143 LYS H H 1 7.34932 . . . . . . . . 143 LYS H . 50678 1 291 . 1 . 1 143 143 LYS CA C 13 52.143 . . . . . . . . 143 LYS CA . 50678 1 292 . 1 . 1 143 143 LYS N N 15 115.361 . . . . . . . . 143 LYS N . 50678 1 293 . 1 . 1 145 145 VAL H H 1 8.76597 . . . . . . . . 145 VAL H . 50678 1 294 . 1 . 1 145 145 VAL CA C 13 59.232 . . . . . . . . 145 VAL CA . 50678 1 295 . 1 . 1 145 145 VAL N N 15 122.12346 . . . . . . . . 145 VAL N . 50678 1 296 . 1 . 1 146 146 ALA H H 1 7.93828 . . . . . . . . 146 ALA H . 50678 1 297 . 1 . 1 146 146 ALA CA C 13 50.574 . . . . . . . . 146 ALA CA . 50678 1 298 . 1 . 1 146 146 ALA N N 15 127.49546 . . . . . . . . 146 ALA N . 50678 1 299 . 1 . 1 147 147 PHE H H 1 7.88406 . . . . . . . . 147 PHE H . 50678 1 300 . 1 . 1 147 147 PHE CA C 13 54.132 . . . . . . . . 147 PHE CA . 50678 1 301 . 1 . 1 147 147 PHE N N 15 122.31415 . . . . . . . . 147 PHE N . 50678 1 302 . 1 . 1 148 148 SER H H 1 9.77755 . . . . . . . . 148 SER H . 50678 1 303 . 1 . 1 148 148 SER CA C 13 56.713 . . . . . . . . 148 SER CA . 50678 1 304 . 1 . 1 148 148 SER N N 15 118.7838 . . . . . . . . 148 SER N . 50678 1 305 . 1 . 1 149 149 ASP H H 1 8.63135 . . . . . . . . 149 ASP H . 50678 1 306 . 1 . 1 149 149 ASP CA C 13 52.186 . . . . . . . . 149 ASP CA . 50678 1 307 . 1 . 1 149 149 ASP N N 15 119.34993 . . . . . . . . 149 ASP N . 50678 1 308 . 1 . 1 150 150 TYR H H 1 7.74722 . . . . . . . . 150 TYR H . 50678 1 309 . 1 . 1 150 150 TYR CA C 13 55.794 . . . . . . . . 150 TYR CA . 50678 1 310 . 1 . 1 150 150 TYR N N 15 113.07878 . . . . . . . . 150 TYR N . 50678 1 311 . 1 . 1 151 151 ILE H H 1 6.94118 . . . . . . . . 151 ILE H . 50678 1 312 . 1 . 1 151 151 ILE CA C 13 60.885 . . . . . . . . 151 ILE CA . 50678 1 313 . 1 . 1 151 151 ILE N N 15 119.01419 . . . . . . . . 151 ILE N . 50678 1 314 . 1 . 1 152 152 HIS H H 1 7.48562 . . . . . . . . 152 HIS H . 50678 1 315 . 1 . 1 152 152 HIS CA C 13 54.647 . . . . . . . . 152 HIS CA . 50678 1 316 . 1 . 1 152 152 HIS N N 15 126.09498 . . . . . . . . 152 HIS N . 50678 1 317 . 1 . 1 154 154 VAL H H 1 8.03084 . . . . . . . . 154 VAL H . 50678 1 318 . 1 . 1 154 154 VAL CA C 13 59.705 . . . . . . . . 154 VAL CA . 50678 1 319 . 1 . 1 154 154 VAL N N 15 122.88166 . . . . . . . . 154 VAL N . 50678 1 320 . 1 . 1 155 155 CYS H H 1 6.74872 . . . . . . . . 155 CYS H . 50678 1 321 . 1 . 1 155 155 CYS CA C 13 53.435 . . . . . . . . 155 CYS CA . 50678 1 322 . 1 . 1 155 155 CYS N N 15 119.94307 . . . . . . . . 155 CYS N . 50678 1 323 . 1 . 1 156 156 LEU H H 1 9.2169 . . . . . . . . 156 LEU H . 50678 1 324 . 1 . 1 156 156 LEU CA C 13 51.337 . . . . . . . . 156 LEU CA . 50678 1 325 . 1 . 1 156 156 LEU N N 15 121.91348 . . . . . . . . 156 LEU N . 50678 1 326 . 1 . 1 158 158 ASP H H 1 7.02595 . . . . . . . . 158 ASP H . 50678 1 327 . 1 . 1 158 158 ASP CA C 13 51.188 . . . . . . . . 158 ASP CA . 50678 1 328 . 1 . 1 158 158 ASP N N 15 117.99957 . . . . . . . . 158 ASP N . 50678 1 329 . 1 . 1 159 159 ARG H H 1 8.55398 . . . . . . . . 159 ARG H . 50678 1 330 . 1 . 1 159 159 ARG CA C 13 59.297 . . . . . . . . 159 ARG CA . 50678 1 331 . 1 . 1 159 159 ARG N N 15 120.71387 . . . . . . . . 159 ARG N . 50678 1 332 . 1 . 1 160 160 GLU H H 1 8.40577 . . . . . . . . 160 GLU H . 50678 1 333 . 1 . 1 160 160 GLU CA C 13 50.054 . . . . . . . . 160 GLU CA . 50678 1 334 . 1 . 1 160 160 GLU N N 15 119.24331 . . . . . . . . 160 GLU N . 50678 1 335 . 1 . 1 161 161 THR H H 1 7.86331 . . . . . . . . 161 THR H . 50678 1 336 . 1 . 1 161 161 THR CA C 13 66.588 . . . . . . . . 161 THR CA . 50678 1 337 . 1 . 1 161 161 THR N N 15 119.27531 . . . . . . . . 161 THR N . 50678 1 338 . 1 . 1 162 162 ALA H H 1 7.76266 . . . . . . . . 162 ALA H . 50678 1 339 . 1 . 1 162 162 ALA CA C 13 54.883 . . . . . . . . 162 ALA CA . 50678 1 340 . 1 . 1 162 162 ALA N N 15 121.65765 . . . . . . . . 162 ALA N . 50678 1 341 . 1 . 1 163 163 ALA H H 1 7.78127 . . . . . . . . 163 ALA H . 50678 1 342 . 1 . 1 163 163 ALA CA C 13 53.88 . . . . . . . . 163 ALA CA . 50678 1 343 . 1 . 1 163 163 ALA N N 15 118.69994 . . . . . . . . 163 ALA N . 50678 1 344 . 1 . 1 164 164 SER H H 1 7.57404 . . . . . . . . 164 SER H . 50678 1 345 . 1 . 1 164 164 SER CA C 13 60.743 . . . . . . . . 164 SER CA . 50678 1 346 . 1 . 1 164 164 SER N N 15 110.95712 . . . . . . . . 164 SER N . 50678 1 347 . 1 . 1 165 165 LEU H H 1 7.56572 . . . . . . . . 165 LEU H . 50678 1 348 . 1 . 1 165 165 LEU CA C 13 55.132 . . . . . . . . 165 LEU CA . 50678 1 349 . 1 . 1 165 165 LEU N N 15 116.28523 . . . . . . . . 165 LEU N . 50678 1 350 . 1 . 1 166 166 LEU H H 1 7.13592 . . . . . . . . 166 LEU H . 50678 1 351 . 1 . 1 166 166 LEU CA C 13 52.746 . . . . . . . . 166 LEU CA . 50678 1 352 . 1 . 1 166 166 LEU N N 15 118.76419 . . . . . . . . 166 LEU N . 50678 1 353 . 1 . 1 167 167 GLN H H 1 7.26294 . . . . . . . . 167 GLN H . 50678 1 354 . 1 . 1 167 167 GLN CA C 13 52.762 . . . . . . . . 167 GLN CA . 50678 1 355 . 1 . 1 167 167 GLN N N 15 122.98534 . . . . . . . . 167 GLN N . 50678 1 356 . 1 . 1 168 168 ALA H H 1 8.27119 . . . . . . . . 168 ALA H . 50678 1 357 . 1 . 1 168 168 ALA CA C 13 52.854 . . . . . . . . 168 ALA CA . 50678 1 358 . 1 . 1 168 168 ALA N N 15 123.22184 . . . . . . . . 168 ALA N . 50678 1 359 . 1 . 1 169 169 GLY H H 1 8.97672 . . . . . . . . 169 GLY H . 50678 1 360 . 1 . 1 169 169 GLY CA C 13 44.715 . . . . . . . . 169 GLY CA . 50678 1 361 . 1 . 1 169 169 GLY N N 15 111.34666 . . . . . . . . 169 GLY N . 50678 1 362 . 1 . 1 170 170 TYR H H 1 8.07082 . . . . . . . . 170 TYR H . 50678 1 363 . 1 . 1 170 170 TYR CA C 13 55.847 . . . . . . . . 170 TYR CA . 50678 1 364 . 1 . 1 170 170 TYR N N 15 124.07517 . . . . . . . . 170 TYR N . 50678 1 365 . 1 . 1 171 171 LYS H H 1 8.93869 . . . . . . . . 171 LYS H . 50678 1 366 . 1 . 1 171 171 LYS CA C 13 55.716 . . . . . . . . 171 LYS CA . 50678 1 367 . 1 . 1 171 171 LYS N N 15 119.79443 . . . . . . . . 171 LYS N . 50678 1 368 . 1 . 1 172 172 GLY H H 1 8.42775 . . . . . . . . 172 GLY H . 50678 1 369 . 1 . 1 172 172 GLY CA C 13 43.491 . . . . . . . . 172 GLY CA . 50678 1 370 . 1 . 1 172 172 GLY N N 15 107.60657 . . . . . . . . 172 GLY N . 50678 1 371 . 1 . 1 173 173 ARG H H 1 8.59875 . . . . . . . . 173 ARG H . 50678 1 372 . 1 . 1 173 173 ARG CA C 13 54.015 . . . . . . . . 173 ARG CA . 50678 1 373 . 1 . 1 173 173 ARG N N 15 120.06997 . . . . . . . . 173 ARG N . 50678 1 374 . 1 . 1 174 174 VAL H H 1 9.27319 . . . . . . . . 174 VAL H . 50678 1 375 . 1 . 1 174 174 VAL CA C 13 60.784 . . . . . . . . 174 VAL CA . 50678 1 376 . 1 . 1 174 174 VAL N N 15 128.99063 . . . . . . . . 174 VAL N . 50678 1 377 . 1 . 1 187 187 ASN H H 1 8.2612 . . . . . . . . 187 ASN H . 50678 1 378 . 1 . 1 187 187 ASN CA C 13 53.837 . . . . . . . . 187 ASN CA . 50678 1 379 . 1 . 1 187 187 ASN N N 15 115.91073 . . . . . . . . 187 ASN N . 50678 1 380 . 1 . 1 188 188 VAL H H 1 7.68282 . . . . . . . . 188 VAL H . 50678 1 381 . 1 . 1 188 188 VAL CA C 13 62.092 . . . . . . . . 188 VAL CA . 50678 1 382 . 1 . 1 188 188 VAL N N 15 118.94927 . . . . . . . . 188 VAL N . 50678 1 383 . 1 . 1 189 189 GLY H H 1 8.33524 . . . . . . . . 189 GLY H . 50678 1 384 . 1 . 1 189 189 GLY CA C 13 44.737 . . . . . . . . 189 GLY CA . 50678 1 385 . 1 . 1 189 189 GLY N N 15 112.15476 . . . . . . . . 189 GLY N . 50678 1 386 . 1 . 1 190 190 LYS H H 1 7.96661 . . . . . . . . 190 LYS H . 50678 1 387 . 1 . 1 190 190 LYS CA C 13 55.304 . . . . . . . . 190 LYS CA . 50678 1 388 . 1 . 1 190 190 LYS N N 15 119.69879 . . . . . . . . 190 LYS N . 50678 1 389 . 1 . 1 191 191 GLY H H 1 7.86588 . . . . . . . . 191 GLY H . 50678 1 390 . 1 . 1 191 191 GLY CA C 13 44.776 . . . . . . . . 191 GLY CA . 50678 1 391 . 1 . 1 191 191 GLY N N 15 108.64462 . . . . . . . . 191 GLY N . 50678 1 392 . 1 . 1 198 198 VAL H H 1 8.87522 . . . . . . . . 198 VAL H . 50678 1 393 . 1 . 1 198 198 VAL CA C 13 58.474 . . . . . . . . 198 VAL CA . 50678 1 394 . 1 . 1 198 198 VAL N N 15 118.43472 . . . . . . . . 198 VAL N . 50678 1 395 . 1 . 1 199 199 VAL H H 1 8.78843 . . . . . . . . 199 VAL H . 50678 1 396 . 1 . 1 199 199 VAL CA C 13 60.5938 . . . . . . . . 199 VAL CA . 50678 1 397 . 1 . 1 199 199 VAL N N 15 126.46992 . . . . . . . . 199 VAL N . 50678 1 398 . 1 . 1 200 200 ASN H H 1 8.51176 . . . . . . . . 200 ASN H . 50678 1 399 . 1 . 1 200 200 ASN CA C 13 50.938 . . . . . . . . 200 ASN CA . 50678 1 400 . 1 . 1 200 200 ASN N N 15 126.17766 . . . . . . . . 200 ASN N . 50678 1 401 . 1 . 1 201 201 LEU H H 1 8.92976 . . . . . . . . 201 LEU H . 50678 1 402 . 1 . 1 201 201 LEU CA C 13 55.36 . . . . . . . . 201 LEU CA . 50678 1 403 . 1 . 1 201 201 LEU N N 15 121.83853 . . . . . . . . 201 LEU N . 50678 1 404 . 1 . 1 203 203 ILE H H 1 8.62976 . . . . . . . . 203 ILE H . 50678 1 405 . 1 . 1 203 203 ILE CA C 13 62.229 . . . . . . . . 203 ILE CA . 50678 1 406 . 1 . 1 203 203 ILE N N 15 122.48569 . . . . . . . . 203 ILE N . 50678 1 407 . 1 . 1 204 204 VAL H H 1 7.98883 . . . . . . . . 204 VAL H . 50678 1 408 . 1 . 1 204 204 VAL CA C 13 61.661 . . . . . . . . 204 VAL CA . 50678 1 409 . 1 . 1 204 204 VAL N N 15 133.96411 . . . . . . . . 204 VAL N . 50678 1 410 . 1 . 1 205 205 GLU H H 1 9.52331 . . . . . . . . 205 GLU H . 50678 1 411 . 1 . 1 205 205 GLU CA C 13 56.913 . . . . . . . . 205 GLU CA . 50678 1 412 . 1 . 1 205 205 GLU N N 15 126.40191 . . . . . . . . 205 GLU N . 50678 1 413 . 1 . 1 206 206 ARG H H 1 8.86382 . . . . . . . . 206 ARG H . 50678 1 414 . 1 . 1 206 206 ARG CA C 13 56.95 . . . . . . . . 206 ARG CA . 50678 1 415 . 1 . 1 206 206 ARG N N 15 124.57586 . . . . . . . . 206 ARG N . 50678 1 416 . 1 . 1 208 208 VAL H H 1 6.67174 . . . . . . . . 208 VAL H . 50678 1 417 . 1 . 1 208 208 VAL CA C 13 64.916 . . . . . . . . 208 VAL CA . 50678 1 418 . 1 . 1 208 208 VAL N N 15 117.46191 . . . . . . . . 208 VAL N . 50678 1 419 . 1 . 1 209 209 CYS H H 1 7.68282 . . . . . . . . 209 CYS H . 50678 1 420 . 1 . 1 209 209 CYS CA C 13 56.721 . . . . . . . . 209 CYS CA . 50678 1 421 . 1 . 1 209 209 CYS N N 15 118.94927 . . . . . . . . 209 CYS N . 50678 1 422 . 1 . 1 210 210 LYS H H 1 8.60454 . . . . . . . . 210 LYS H . 50678 1 423 . 1 . 1 210 210 LYS CA C 13 59.33 . . . . . . . . 210 LYS CA . 50678 1 424 . 1 . 1 210 210 LYS N N 15 121.27616 . . . . . . . . 210 LYS N . 50678 1 425 . 1 . 1 211 211 ASP H H 1 7.73591 . . . . . . . . 211 ASP H . 50678 1 426 . 1 . 1 211 211 ASP CA C 13 55.435 . . . . . . . . 211 ASP CA . 50678 1 427 . 1 . 1 211 211 ASP N N 15 116.267 . . . . . . . . 211 ASP N . 50678 1 428 . 1 . 1 212 212 SER H H 1 7.76242 . . . . . . . . 212 SER H . 50678 1 429 . 1 . 1 212 212 SER CA C 13 60.137 . . . . . . . . 212 SER CA . 50678 1 430 . 1 . 1 212 212 SER N N 15 114.53828 . . . . . . . . 212 SER N . 50678 1 431 . 1 . 1 213 213 THR H H 1 7.48645 . . . . . . . . 213 THR H . 50678 1 432 . 1 . 1 213 213 THR CA C 13 59.482 . . . . . . . . 213 THR CA . 50678 1 433 . 1 . 1 213 213 THR N N 15 117.84233 . . . . . . . . 213 THR N . 50678 1 434 . 1 . 1 214 214 ARG H H 1 8.68634 . . . . . . . . 214 ARG H . 50678 1 435 . 1 . 1 214 214 ARG CA C 13 55.313 . . . . . . . . 214 ARG CA . 50678 1 436 . 1 . 1 214 214 ARG N N 15 124.09055 . . . . . . . . 214 ARG N . 50678 1 437 . 1 . 1 215 215 ILE H H 1 8.22724 . . . . . . . . 215 ILE H . 50678 1 438 . 1 . 1 215 215 ILE CA C 13 60.316 . . . . . . . . 215 ILE CA . 50678 1 439 . 1 . 1 215 215 ILE N N 15 126.33611 . . . . . . . . 215 ILE N . 50678 1 440 . 1 . 1 216 216 ARG H H 1 8.15713 . . . . . . . . 216 ARG H . 50678 1 441 . 1 . 1 216 216 ARG CA C 13 55.875 . . . . . . . . 216 ARG CA . 50678 1 442 . 1 . 1 216 216 ARG N N 15 127.06256 . . . . . . . . 216 ARG N . 50678 1 443 . 1 . 1 217 217 ILE H H 1 7.87026 . . . . . . . . 217 ILE H . 50678 1 444 . 1 . 1 217 217 ILE CA C 13 59.368 . . . . . . . . 217 ILE CA . 50678 1 445 . 1 . 1 217 217 ILE N N 15 124.06674 . . . . . . . . 217 ILE N . 50678 1 446 . 1 . 1 218 218 THR H H 1 7.2 . . . . . . . . 218 THR H . 50678 1 447 . 1 . 1 218 218 THR CA C 13 53.794 . . . . . . . . 218 THR CA . 50678 1 448 . 1 . 1 218 218 THR N N 15 110.846 . . . . . . . . 218 THR N . 50678 1 449 . 1 . 1 219 219 ASP H H 1 8.80548 . . . . . . . . 219 ASP H . 50678 1 450 . 1 . 1 219 219 ASP CA C 13 55.386 . . . . . . . . 219 ASP CA . 50678 1 451 . 1 . 1 219 219 ASP N N 15 117.96291 . . . . . . . . 219 ASP N . 50678 1 452 . 1 . 1 220 220 ASN H H 1 7.99783 . . . . . . . . 220 ASN H . 50678 1 453 . 1 . 1 220 220 ASN CA C 13 53.491 . . . . . . . . 220 ASN CA . 50678 1 454 . 1 . 1 220 220 ASN N N 15 112.50913 . . . . . . . . 220 ASN N . 50678 1 455 . 1 . 1 221 221 MET H H 1 8.1273 . . . . . . . . 221 MET H . 50678 1 456 . 1 . 1 221 221 MET CA C 13 54.24 . . . . . . . . 221 MET CA . 50678 1 457 . 1 . 1 221 221 MET N N 15 123.56488 . . . . . . . . 221 MET N . 50678 1 458 . 1 . 1 222 222 PHE H H 1 8.974 . . . . . . . . 222 PHE H . 50678 1 459 . 1 . 1 222 222 PHE CA C 13 56.28 . . . . . . . . 222 PHE CA . 50678 1 460 . 1 . 1 222 222 PHE N N 15 118.081 . . . . . . . . 222 PHE N . 50678 1 461 . 1 . 1 223 223 CYS H H 1 8.77558 . . . . . . . . 223 CYS H . 50678 1 462 . 1 . 1 223 223 CYS CA C 13 54.829 . . . . . . . . 223 CYS CA . 50678 1 463 . 1 . 1 223 223 CYS N N 15 120.71407 . . . . . . . . 223 CYS N . 50678 1 464 . 1 . 1 224 224 ALA H H 1 8.6216 . . . . . . . . 224 ALA H . 50678 1 465 . 1 . 1 224 224 ALA CA C 13 50.987 . . . . . . . . 224 ALA CA . 50678 1 466 . 1 . 1 224 224 ALA N N 15 121.7572 . . . . . . . . 224 ALA N . 50678 1 467 . 1 . 1 225 225 GLY H H 1 8.59416 . . . . . . . . 225 GLY H . 50678 1 468 . 1 . 1 225 225 GLY CA C 13 43.881 . . . . . . . . 225 GLY CA . 50678 1 469 . 1 . 1 225 225 GLY N N 15 107.85476 . . . . . . . . 225 GLY N . 50678 1 470 . 1 . 1 226 226 TYR H H 1 9.259 . . . . . . . . 226 TYR H . 50678 1 471 . 1 . 1 226 226 TYR CA C 13 59.357 . . . . . . . . 226 TYR CA . 50678 1 472 . 1 . 1 226 226 TYR N N 15 118.428 . . . . . . . . 226 TYR N . 50678 1 473 . 1 . 1 227 227 LYS H H 1 10.00504 . . . . . . . . 227 LYS H . 50678 1 474 . 1 . 1 227 227 LYS CA C 13 54.717 . . . . . . . . 227 LYS CA . 50678 1 475 . 1 . 1 227 227 LYS N N 15 124.24228 . . . . . . . . 227 LYS N . 50678 1 476 . 1 . 1 229 229 ASP H H 1 8.36479 . . . . . . . . 229 ASP H . 50678 1 477 . 1 . 1 229 229 ASP CA C 13 53.869 . . . . . . . . 229 ASP CA . 50678 1 478 . 1 . 1 229 229 ASP N N 15 113.72939 . . . . . . . . 229 ASP N . 50678 1 479 . 1 . 1 230 230 GLU H H 1 7.64171 . . . . . . . . 230 GLU H . 50678 1 480 . 1 . 1 230 230 GLU CA C 13 57.385 . . . . . . . . 230 GLU CA . 50678 1 481 . 1 . 1 230 230 GLU N N 15 118.12449 . . . . . . . . 230 GLU N . 50678 1 482 . 1 . 1 231 231 GLY H H 1 8.11047 . . . . . . . . 231 GLY H . 50678 1 483 . 1 . 1 231 231 GLY CA C 13 45.976 . . . . . . . . 231 GLY CA . 50678 1 484 . 1 . 1 231 231 GLY N N 15 107.69445 . . . . . . . . 231 GLY N . 50678 1 485 . 1 . 1 232 232 LYS H H 1 6.66117 . . . . . . . . 232 LYS H . 50678 1 486 . 1 . 1 232 232 LYS CA C 13 54.443 . . . . . . . . 232 LYS CA . 50678 1 487 . 1 . 1 232 232 LYS N N 15 119.43685 . . . . . . . . 232 LYS N . 50678 1 488 . 1 . 1 233 233 ARG H H 1 7.9439 . . . . . . . . 233 ARG H . 50678 1 489 . 1 . 1 233 233 ARG CA C 13 54.385 . . . . . . . . 233 ARG CA . 50678 1 490 . 1 . 1 233 233 ARG N N 15 118.5648 . . . . . . . . 233 ARG N . 50678 1 491 . 1 . 1 234 234 GLY H H 1 8.43018 . . . . . . . . 234 GLY H . 50678 1 492 . 1 . 1 234 234 GLY CA C 13 44.294 . . . . . . . . 234 GLY CA . 50678 1 493 . 1 . 1 234 234 GLY N N 15 107.28994 . . . . . . . . 234 GLY N . 50678 1 494 . 1 . 1 235 235 ASP H H 1 7.99289 . . . . . . . . 235 ASP H . 50678 1 495 . 1 . 1 235 235 ASP CA C 13 52.719 . . . . . . . . 235 ASP CA . 50678 1 496 . 1 . 1 235 235 ASP N N 15 117.63686 . . . . . . . . 235 ASP N . 50678 1 497 . 1 . 1 236 236 ALA H H 1 9.00402 . . . . . . . . 236 ALA H . 50678 1 498 . 1 . 1 236 236 ALA CA C 13 51.356 . . . . . . . . 236 ALA CA . 50678 1 499 . 1 . 1 236 236 ALA N N 15 125.10306 . . . . . . . . 236 ALA N . 50678 1 500 . 1 . 1 237 237 CYS H H 1 9.934 . . . . . . . . 237 CYS H . 50678 1 501 . 1 . 1 237 237 CYS CA C 13 56.428 . . . . . . . . 237 CYS CA . 50678 1 502 . 1 . 1 237 237 CYS N N 15 118.357 . . . . . . . . 237 CYS N . 50678 1 503 . 1 . 1 243 243 GLY H H 1 7.708 . . . . . . . . 243 GLY H . 50678 1 504 . 1 . 1 243 243 GLY CA C 13 43.52 . . . . . . . . 243 GLY CA . 50678 1 505 . 1 . 1 243 243 GLY N N 15 103.009 . . . . . . . . 243 GLY N . 50678 1 506 . 1 . 1 245 245 PHE H H 1 7.78505 . . . . . . . . 245 PHE H . 50678 1 507 . 1 . 1 245 245 PHE CA C 13 55.741 . . . . . . . . 245 PHE CA . 50678 1 508 . 1 . 1 245 245 PHE N N 15 122.5602 . . . . . . . . 245 PHE N . 50678 1 509 . 1 . 1 246 246 VAL H H 1 9.32667 . . . . . . . . 246 VAL H . 50678 1 510 . 1 . 1 246 246 VAL CA C 13 58.164 . . . . . . . . 246 VAL CA . 50678 1 511 . 1 . 1 246 246 VAL N N 15 121.74447 . . . . . . . . 246 VAL N . 50678 1 512 . 1 . 1 247 247 MET H H 1 9.17117 . . . . . . . . 247 MET H . 50678 1 513 . 1 . 1 247 247 MET CA C 13 54.98 . . . . . . . . 247 MET CA . 50678 1 514 . 1 . 1 247 247 MET N N 15 118.17986 . . . . . . . . 247 MET N . 50678 1 515 . 1 . 1 248 248 LYS H H 1 6.66744 . . . . . . . . 248 LYS H . 50678 1 516 . 1 . 1 248 248 LYS CA C 13 53.817 . . . . . . . . 248 LYS CA . 50678 1 517 . 1 . 1 248 248 LYS N N 15 123.00608 . . . . . . . . 248 LYS N . 50678 1 518 . 1 . 1 249 249 SER H H 1 8.86 . . . . . . . . 249 SER H . 50678 1 519 . 1 . 1 249 249 SER CA C 13 54.295 . . . . . . . . 249 SER CA . 50678 1 520 . 1 . 1 249 249 SER N N 15 120.928 . . . . . . . . 249 SER N . 50678 1 521 . 1 . 1 251 251 PHE H H 1 7.60572 . . . . . . . . 251 PHE H . 50678 1 522 . 1 . 1 251 251 PHE CA C 13 57.974 . . . . . . . . 251 PHE CA . 50678 1 523 . 1 . 1 251 251 PHE N N 15 118.85242 . . . . . . . . 251 PHE N . 50678 1 524 . 1 . 1 252 252 ASN H H 1 7.13636 . . . . . . . . 252 ASN H . 50678 1 525 . 1 . 1 252 252 ASN CA C 13 51.501 . . . . . . . . 252 ASN CA . 50678 1 526 . 1 . 1 252 252 ASN N N 15 113.42998 . . . . . . . . 252 ASN N . 50678 1 527 . 1 . 1 253 253 ASN H H 1 7.71599 . . . . . . . . 253 ASN H . 50678 1 528 . 1 . 1 253 253 ASN CA C 13 54.562 . . . . . . . . 253 ASN CA . 50678 1 529 . 1 . 1 253 253 ASN N N 15 114.23851 . . . . . . . . 253 ASN N . 50678 1 530 . 1 . 1 254 254 ARG H H 1 7.32993 . . . . . . . . 254 ARG H . 50678 1 531 . 1 . 1 254 254 ARG CA C 13 54.579 . . . . . . . . 254 ARG CA . 50678 1 532 . 1 . 1 254 254 ARG N N 15 112.75287 . . . . . . . . 254 ARG N . 50678 1 533 . 1 . 1 255 255 TRP H H 1 8.64892 . . . . . . . . 255 TRP H . 50678 1 534 . 1 . 1 255 255 TRP CA C 13 56.606 . . . . . . . . 255 TRP CA . 50678 1 535 . 1 . 1 255 255 TRP N N 15 120.72458 . . . . . . . . 255 TRP N . 50678 1 536 . 1 . 1 256 256 TYR H H 1 8.963 . . . . . . . . 256 TYR H . 50678 1 537 . 1 . 1 256 256 TYR CA C 13 55.967 . . . . . . . . 256 TYR CA . 50678 1 538 . 1 . 1 256 256 TYR N N 15 118.267 . . . . . . . . 256 TYR N . 50678 1 539 . 1 . 1 257 257 GLN H H 1 8.92976 . . . . . . . . 257 GLN H . 50678 1 540 . 1 . 1 257 257 GLN CA C 13 55.36 . . . . . . . . 257 GLN CA . 50678 1 541 . 1 . 1 257 257 GLN N N 15 121.83853 . . . . . . . . 257 GLN N . 50678 1 542 . 1 . 1 258 258 MET H H 1 8.11949 . . . . . . . . 258 MET H . 50678 1 543 . 1 . 1 258 258 MET CA C 13 55.412 . . . . . . . . 258 MET CA . 50678 1 544 . 1 . 1 258 258 MET N N 15 122.2152 . . . . . . . . 258 MET N . 50678 1 545 . 1 . 1 259 259 GLY H H 1 8.90699 . . . . . . . . 259 GLY H . 50678 1 546 . 1 . 1 259 259 GLY CA C 13 44.745 . . . . . . . . 259 GLY CA . 50678 1 547 . 1 . 1 259 259 GLY N N 15 104.55728 . . . . . . . . 259 GLY N . 50678 1 548 . 1 . 1 260 260 ILE H H 1 7.70883 . . . . . . . . 260 ILE H . 50678 1 549 . 1 . 1 260 260 ILE CA C 13 59.846 . . . . . . . . 260 ILE CA . 50678 1 550 . 1 . 1 260 260 ILE N N 15 123.21958 . . . . . . . . 260 ILE N . 50678 1 551 . 1 . 1 261 261 VAL H H 1 9.17396 . . . . . . . . 261 VAL H . 50678 1 552 . 1 . 1 261 261 VAL CA C 13 64.348 . . . . . . . . 261 VAL CA . 50678 1 553 . 1 . 1 261 261 VAL N N 15 127.33317 . . . . . . . . 261 VAL N . 50678 1 554 . 1 . 1 262 262 SER H H 1 7.86098 . . . . . . . . 262 SER H . 50678 1 555 . 1 . 1 262 262 SER CA C 13 57.669 . . . . . . . . 262 SER CA . 50678 1 556 . 1 . 1 262 262 SER N N 15 126.87943 . . . . . . . . 262 SER N . 50678 1 557 . 1 . 1 263 263 TRP H H 1 8.9732 . . . . . . . . 263 TRP H . 50678 1 558 . 1 . 1 263 263 TRP CA C 13 55.543 . . . . . . . . 263 TRP CA . 50678 1 559 . 1 . 1 263 263 TRP N N 15 124.95262 . . . . . . . . 263 TRP N . 50678 1 560 . 1 . 1 264 264 GLY H H 1 8.06584 . . . . . . . . 264 GLY H . 50678 1 561 . 1 . 1 264 264 GLY CA C 13 44.257 . . . . . . . . 264 GLY CA . 50678 1 562 . 1 . 1 264 264 GLY N N 15 105.55616 . . . . . . . . 264 GLY N . 50678 1 563 . 1 . 1 265 265 GLU H H 1 9.26648 . . . . . . . . 265 GLU H . 50678 1 564 . 1 . 1 265 265 GLU CA C 13 55.12 . . . . . . . . 265 GLU CA . 50678 1 565 . 1 . 1 265 265 GLU N N 15 124.33271 . . . . . . . . 265 GLU N . 50678 1 566 . 1 . 1 266 266 GLY H H 1 8.04259 . . . . . . . . 266 GLY H . 50678 1 567 . 1 . 1 266 266 GLY CA C 13 43.376 . . . . . . . . 266 GLY CA . 50678 1 568 . 1 . 1 266 266 GLY N N 15 111.90269 . . . . . . . . 266 GLY N . 50678 1 569 . 1 . 1 267 267 CYS H H 1 8.53259 . . . . . . . . 267 CYS H . 50678 1 570 . 1 . 1 267 267 CYS CA C 13 57.859 . . . . . . . . 267 CYS CA . 50678 1 571 . 1 . 1 267 267 CYS N N 15 122.29614 . . . . . . . . 267 CYS N . 50678 1 572 . 1 . 1 270 270 ASP H H 1 8.9732 . . . . . . . . 270 ASP H . 50678 1 573 . 1 . 1 270 270 ASP CA C 13 55.081 . . . . . . . . 270 ASP CA . 50678 1 574 . 1 . 1 270 270 ASP N N 15 124.95262 . . . . . . . . 270 ASP N . 50678 1 575 . 1 . 1 271 271 GLY H H 1 9.09834 . . . . . . . . 271 GLY H . 50678 1 576 . 1 . 1 271 271 GLY CA C 13 44.849 . . . . . . . . 271 GLY CA . 50678 1 577 . 1 . 1 271 271 GLY N N 15 112.30125 . . . . . . . . 271 GLY N . 50678 1 578 . 1 . 1 272 272 LYS H H 1 6.87343 . . . . . . . . 272 LYS H . 50678 1 579 . 1 . 1 272 272 LYS CA C 13 51.236 . . . . . . . . 272 LYS CA . 50678 1 580 . 1 . 1 272 272 LYS N N 15 117.24829 . . . . . . . . 272 LYS N . 50678 1 581 . 1 . 1 273 273 TYR H H 1 8.87522 . . . . . . . . 273 TYR H . 50678 1 582 . 1 . 1 273 273 TYR CA C 13 56.982 . . . . . . . . 273 TYR CA . 50678 1 583 . 1 . 1 273 273 TYR N N 15 118.43472 . . . . . . . . 273 TYR N . 50678 1 584 . 1 . 1 274 274 GLY H H 1 7.79491 . . . . . . . . 274 GLY H . 50678 1 585 . 1 . 1 274 274 GLY CA C 13 45.445 . . . . . . . . 274 GLY CA . 50678 1 586 . 1 . 1 274 274 GLY N N 15 109.8229 . . . . . . . . 274 GLY N . 50678 1 587 . 1 . 1 275 275 PHE H H 1 8.63135 . . . . . . . . 275 PHE H . 50678 1 588 . 1 . 1 275 275 PHE CA C 13 56.358 . . . . . . . . 275 PHE CA . 50678 1 589 . 1 . 1 275 275 PHE N N 15 119.34993 . . . . . . . . 275 PHE N . 50678 1 590 . 1 . 1 276 276 TYR H H 1 8.65973 . . . . . . . . 276 TYR H . 50678 1 591 . 1 . 1 276 276 TYR CA C 13 55.444 . . . . . . . . 276 TYR CA . 50678 1 592 . 1 . 1 276 276 TYR N N 15 120.74931 . . . . . . . . 276 TYR N . 50678 1 593 . 1 . 1 277 277 THR H H 1 9.13777 . . . . . . . . 277 THR H . 50678 1 594 . 1 . 1 277 277 THR CA C 13 63.454 . . . . . . . . 277 THR CA . 50678 1 595 . 1 . 1 277 277 THR N N 15 120.19638 . . . . . . . . 277 THR N . 50678 1 596 . 1 . 1 278 278 HIS H H 1 8.4169 . . . . . . . . 278 HIS H . 50678 1 597 . 1 . 1 278 278 HIS CA C 13 55.284 . . . . . . . . 278 HIS CA . 50678 1 598 . 1 . 1 278 278 HIS N N 15 129.80563 . . . . . . . . 278 HIS N . 50678 1 599 . 1 . 1 279 279 VAL H H 1 7.68228 . . . . . . . . 279 VAL H . 50678 1 600 . 1 . 1 279 279 VAL CA C 13 67.72 . . . . . . . . 279 VAL CA . 50678 1 601 . 1 . 1 279 279 VAL N N 15 126.5033 . . . . . . . . 279 VAL N . 50678 1 602 . 1 . 1 280 280 PHE H H 1 10.014 . . . . . . . . 280 PHE H . 50678 1 603 . 1 . 1 280 280 PHE CA C 13 62.295 . . . . . . . . 280 PHE CA . 50678 1 604 . 1 . 1 280 280 PHE N N 15 118.798 . . . . . . . . 280 PHE N . 50678 1 605 . 1 . 1 281 281 ARG H H 1 8.02903 . . . . . . . . 281 ARG H . 50678 1 606 . 1 . 1 281 281 ARG CA C 13 55.701 . . . . . . . . 281 ARG CA . 50678 1 607 . 1 . 1 281 281 ARG N N 15 118.54396 . . . . . . . . 281 ARG N . 50678 1 608 . 1 . 1 282 282 LEU H H 1 7.31557 . . . . . . . . 282 LEU H . 50678 1 609 . 1 . 1 282 282 LEU CA C 13 53.248 . . . . . . . . 282 LEU CA . 50678 1 610 . 1 . 1 282 282 LEU N N 15 119.83162 . . . . . . . . 282 LEU N . 50678 1 611 . 1 . 1 283 283 LYS H H 1 7.54214 . . . . . . . . 283 LYS H . 50678 1 612 . 1 . 1 283 283 LYS CA C 13 59.225 . . . . . . . . 283 LYS CA . 50678 1 613 . 1 . 1 283 283 LYS N N 15 122.95223 . . . . . . . . 283 LYS N . 50678 1 614 . 1 . 1 284 284 LYS H H 1 8.37586 . . . . . . . . 284 LYS H . 50678 1 615 . 1 . 1 284 284 LYS CA C 13 59.214 . . . . . . . . 284 LYS CA . 50678 1 616 . 1 . 1 284 284 LYS N N 15 118.08647 . . . . . . . . 284 LYS N . 50678 1 617 . 1 . 1 285 285 TRP H H 1 7.49352 . . . . . . . . 285 TRP H . 50678 1 618 . 1 . 1 285 285 TRP CA C 13 61.742 . . . . . . . . 285 TRP CA . 50678 1 619 . 1 . 1 285 285 TRP N N 15 120.95003 . . . . . . . . 285 TRP N . 50678 1 620 . 1 . 1 286 286 ILE H H 1 7.31036 . . . . . . . . 286 ILE H . 50678 1 621 . 1 . 1 286 286 ILE CA C 13 64.178 . . . . . . . . 286 ILE CA . 50678 1 622 . 1 . 1 286 286 ILE N N 15 117.56252 . . . . . . . . 286 ILE N . 50678 1 623 . 1 . 1 287 287 GLN H H 1 8.11824 . . . . . . . . 287 GLN H . 50678 1 624 . 1 . 1 287 287 GLN CA C 13 57.849 . . . . . . . . 287 GLN CA . 50678 1 625 . 1 . 1 287 287 GLN N N 15 114.24901 . . . . . . . . 287 GLN N . 50678 1 626 . 1 . 1 288 288 LYS H H 1 7.32822 . . . . . . . . 288 LYS H . 50678 1 627 . 1 . 1 288 288 LYS CA C 13 58.473 . . . . . . . . 288 LYS CA . 50678 1 628 . 1 . 1 288 288 LYS N N 15 119.44026 . . . . . . . . 288 LYS N . 50678 1 629 . 1 . 1 289 289 VAL H H 1 7.277 . . . . . . . . 289 VAL H . 50678 1 630 . 1 . 1 289 289 VAL CA C 13 65.605 . . . . . . . . 289 VAL CA . 50678 1 631 . 1 . 1 289 289 VAL N N 15 120.15537 . . . . . . . . 289 VAL N . 50678 1 632 . 1 . 1 290 290 ILE H H 1 7.12887 . . . . . . . . 290 ILE H . 50678 1 633 . 1 . 1 290 290 ILE CA C 13 64.518 . . . . . . . . 290 ILE CA . 50678 1 634 . 1 . 1 290 290 ILE N N 15 118.17257 . . . . . . . . 290 ILE N . 50678 1 635 . 1 . 1 291 291 ASP H H 1 8.12998 . . . . . . . . 291 ASP H . 50678 1 636 . 1 . 1 291 291 ASP CA C 13 55.972 . . . . . . . . 291 ASP CA . 50678 1 637 . 1 . 1 291 291 ASP N N 15 119.42921 . . . . . . . . 291 ASP N . 50678 1 638 . 1 . 1 292 292 GLN H H 1 7.58378 . . . . . . . . 292 GLN H . 50678 1 639 . 1 . 1 292 292 GLN CA C 13 57.223 . . . . . . . . 292 GLN CA . 50678 1 640 . 1 . 1 292 292 GLN N N 15 118.04562 . . . . . . . . 292 GLN N . 50678 1 641 . 1 . 1 293 293 PHE H H 1 8.08087 . . . . . . . . 293 PHE H . 50678 1 642 . 1 . 1 293 293 PHE CA C 13 57.61 . . . . . . . . 293 PHE CA . 50678 1 643 . 1 . 1 293 293 PHE N N 15 117.77725 . . . . . . . . 293 PHE N . 50678 1 644 . 1 . 1 294 294 GLY H H 1 8.00959 . . . . . . . . 294 GLY H . 50678 1 645 . 1 . 1 294 294 GLY CA C 13 45.693 . . . . . . . . 294 GLY CA . 50678 1 646 . 1 . 1 294 294 GLY N N 15 110.52363 . . . . . . . . 294 GLY N . 50678 1 647 . 1 . 1 295 295 GLU H H 1 7.92611 . . . . . . . . 295 GLU H . 50678 1 648 . 1 . 1 295 295 GLU CA C 13 57.832 . . . . . . . . 295 GLU CA . 50678 1 649 . 1 . 1 295 295 GLU N N 15 125.8799 . . . . . . . . 295 GLU N . 50678 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50678 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'human thrombin' _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 '3D HN(CO)CA' . . . 50678 2 2 '3D HNCA' . . . 50678 2 3 '3D 15N-separated NOESY' . . . 50678 2 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 . . 50678 2 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 19 19 SER H H 1 7.62154 . . . . . . . . 19 SER H . 50678 2 2 . 1 . 1 19 19 SER CA C 13 58.745 . . . . . . . . 19 SER CA . 50678 2 3 . 1 . 1 19 19 SER N N 15 112.12369 . . . . . . . . 19 SER N . 50678 2 4 . 1 . 1 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 2 5 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 2 6 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 2 7 . 1 . 1 39 39 GLU H H 1 9.29856 . . . . . . . . 39 GLU H . 50678 2 8 . 1 . 1 39 39 GLU N N 15 120.95013 . . . . . . . . 39 GLU N . 50678 2 9 . 1 . 1 41 41 SER H H 1 8.347 . . . . . . . . 41 SER H . 50678 2 10 . 1 . 1 41 41 SER CA C 13 56.165 . . . . . . . . 41 SER CA . 50678 2 11 . 1 . 1 41 41 SER N N 15 112.85008 . . . . . . . . 41 SER N . 50678 2 12 . 1 . 1 46 46 GLY H H 1 9.0841 . . . . . . . . 46 GLY H . 50678 2 13 . 1 . 1 46 46 GLY CA C 13 45.131 . . . . . . . . 46 GLY CA . 50678 2 14 . 1 . 1 46 46 GLY N N 15 113.3953 . . . . . . . . 46 GLY N . 50678 2 15 . 1 . 1 123 123 HIS H H 1 6.84951 . . . . . . . . 123 HIS H . 50678 2 16 . 1 . 1 123 123 HIS CA C 13 57.408 . . . . . . . . 123 HIS CA . 50678 2 17 . 1 . 1 123 123 HIS N N 15 129.98029 . . . . . . . . 123 HIS N . 50678 2 18 . 1 . 1 141 141 LEU H H 1 8.71397 . . . . . . . . 141 LEU H . 50678 2 19 . 1 . 1 141 141 LEU CA C 13 54.379 . . . . . . . . 141 LEU CA . 50678 2 20 . 1 . 1 141 141 LEU N N 15 127.90063 . . . . . . . . 141 LEU N . 50678 2 21 . 1 . 1 152 152 HIS H H 1 7.44535 . . . . . . . . 152 HIS H . 50678 2 22 . 1 . 1 152 152 HIS CA C 13 54.647 . . . . . . . . 152 HIS CA . 50678 2 23 . 1 . 1 152 152 HIS N N 15 126.00192 . . . . . . . . 152 HIS N . 50678 2 24 . 1 . 1 168 168 ALA H H 1 8.20814 . . . . . . . . 168 ALA H . 50678 2 25 . 1 . 1 168 168 ALA CA C 13 52.854 . . . . . . . . 168 ALA CA . 50678 2 26 . 1 . 1 168 168 ALA N N 15 123.23697 . . . . . . . . 168 ALA N . 50678 2 27 . 1 . 1 174 174 VAL H H 1 9.23665 . . . . . . . . 174 VAL H . 50678 2 28 . 1 . 1 174 174 VAL CA C 13 60.784 . . . . . . . . 174 VAL CA . 50678 2 29 . 1 . 1 174 174 VAL N N 15 128.8823 . . . . . . . . 174 VAL N . 50678 2 30 . 1 . 1 187 187 ASN H H 1 8.29201 . . . . . . . . 187 ASN H . 50678 2 31 . 1 . 1 187 187 ASN CA C 13 53.865 . . . . . . . . 187 ASN CA . 50678 2 32 . 1 . 1 187 187 ASN N N 15 115.84644 . . . . . . . . 187 ASN N . 50678 2 33 . 1 . 1 190 190 LYS H H 1 7.9951 . . . . . . . . 190 LYS H . 50678 2 34 . 1 . 1 190 190 LYS CA C 13 55.304 . . . . . . . . 190 LYS CA . 50678 2 35 . 1 . 1 190 190 LYS N N 15 119.48411 . . . . . . . . 190 LYS N . 50678 2 36 . 1 . 1 191 191 GLY H H 1 7.82904 . . . . . . . . 191 GLY H . 50678 2 37 . 1 . 1 191 191 GLY CA C 13 44.616 . . . . . . . . 191 GLY CA . 50678 2 38 . 1 . 1 191 191 GLY N N 15 108.55097 . . . . . . . . 191 GLY N . 50678 2 39 . 1 . 1 237 237 CYS H H 1 9.901 . . . . . . . . 237 CYS H . 50678 2 40 . 1 . 1 237 237 CYS CA C 13 56.428 . . . . . . . . 237 CYS CA . 50678 2 41 . 1 . 1 237 237 CYS N N 15 118.393 . . . . . . . . 237 CYS N . 50678 2 42 . 1 . 1 261 261 VAL H H 1 9.1206 . . . . . . . . 261 VAL H . 50678 2 43 . 1 . 1 261 261 VAL CA C 13 64.259 . . . . . . . . 261 VAL CA . 50678 2 44 . 1 . 1 261 261 VAL N N 15 127.33648 . . . . . . . . 261 VAL N . 50678 2 45 . 1 . 1 276 276 TYR H H 1 8.451 . . . . . . . . 276 TYR H . 50678 2 46 . 1 . 1 276 276 TYR CA C 13 55.617 . . . . . . . . 276 TYR CA . 50678 2 47 . 1 . 1 276 276 TYR N N 15 117.545 . . . . . . . . 276 TYR N . 50678 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50678 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'human thrombin' _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 '3D HN(CO)CA' . . . 50678 3 2 '3D HNCA' . . . 50678 3 3 '3D 15N-separated NOESY' . . . 50678 3 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 . . 50678 3 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 38 38 VAL H H 1 10.04474 . . . . . . . . 38 VAL H . 50678 3 2 . 1 . 1 38 38 VAL CA C 13 60.231 . . . . . . . . 38 VAL CA . 50678 3 3 . 1 . 1 38 38 VAL N N 15 118.89065 . . . . . . . . 38 VAL N . 50678 3 4 . 1 . 1 39 39 GLU H H 1 9.26933 . . . . . . . . 39 GLU H . 50678 3 5 . 1 . 1 39 39 GLU CA C 13 57.249 . . . . . . . . 39 GLU CA . 50678 3 6 . 1 . 1 39 39 GLU N N 15 120.90772 . . . . . . . . 39 GLU N . 50678 3 7 . 1 . 1 276 276 TYR H H 1 8.434 . . . . . . . . 276 TYR H . 50678 3 8 . 1 . 1 276 276 TYR CA C 13 55.617 . . . . . . . . 276 TYR CA . 50678 3 9 . 1 . 1 276 276 TYR N N 15 117.563 . . . . . . . . 276 TYR N . 50678 3 stop_ save_