################################### # 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 51646 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NaKd18 F92A' _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-13C HMQC' . . . 51646 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51646 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 5 5 TRP H H 1 7.623 . . 1 . . 171 . . 19 TRP H . 51646 1 2 . 1 . 1 5 5 TRP N N 15 117.242 . . 1 . . 172 . . 19 TRP N . 51646 1 3 . 1 . 1 6 6 LYS H H 1 7.547 . . 1 . . 173 . . 20 LYS H . 51646 1 4 . 1 . 1 6 6 LYS N N 15 117.477 . . 1 . . 174 . . 20 LYS N . 51646 1 5 . 1 . 1 7 7 ASP H H 1 7.605 . . 1 . . 175 . . 21 ASP H . 51646 1 6 . 1 . 1 7 7 ASP N N 15 120.702 . . 1 . . 176 . . 21 ASP N . 51646 1 7 . 1 . 1 8 8 LYS H H 1 8.638 . . 1 . . 199 . . 22 LYS H . 51646 1 8 . 1 . 1 8 8 LYS N N 15 127.514 . . 1 . . 200 . . 22 LYS N . 51646 1 9 . 1 . 1 10 10 PHE H H 1 8.112 . . 1 . . 181 . . 24 PHE H . 51646 1 10 . 1 . 1 10 10 PHE N N 15 119.836 . . 1 . . 182 . . 24 PHE N . 51646 1 11 . 1 . 1 11 11 GLN H H 1 8.242 . . 1 . . 165 . . 25 GLN H . 51646 1 12 . 1 . 1 11 11 GLN N N 15 117.750 . . 1 . . 166 . . 25 GLN N . 51646 1 13 . 1 . 1 12 12 VAL H H 1 8.072 . . 1 . . 159 . . 26 VAL H . 51646 1 14 . 1 . 1 12 12 VAL HG11 H 1 0.916 0.001 . 1 . . 50 . . 26 VAL HG11 . 51646 1 15 . 1 . 1 12 12 VAL HG12 H 1 0.916 0.001 . 1 . . 50 . . 26 VAL HG12 . 51646 1 16 . 1 . 1 12 12 VAL HG13 H 1 0.916 0.001 . 1 . . 50 . . 26 VAL HG13 . 51646 1 17 . 1 . 1 12 12 VAL HG21 H 1 1.093 0.002 . 1 . . 72 . . 26 VAL HG21 . 51646 1 18 . 1 . 1 12 12 VAL HG22 H 1 1.093 0.002 . 1 . . 72 . . 26 VAL HG22 . 51646 1 19 . 1 . 1 12 12 VAL HG23 H 1 1.093 0.002 . 1 . . 72 . . 26 VAL HG23 . 51646 1 20 . 1 . 1 12 12 VAL CG1 C 13 21.488 0.019 . 1 . . 51 . . 26 VAL CG1 . 51646 1 21 . 1 . 1 12 12 VAL CG2 C 13 23.226 0.037 . 1 . . 73 . . 26 VAL CG2 . 51646 1 22 . 1 . 1 12 12 VAL N N 15 117.875 . . 1 . . 160 . . 26 VAL N . 51646 1 23 . 1 . 1 13 13 LEU H H 1 8.105 . . 1 . . 179 . . 27 LEU H . 51646 1 24 . 1 . 1 13 13 LEU HD11 H 1 0.880 0.001 . 1 . . 96 . . 27 LEU HD11 . 51646 1 25 . 1 . 1 13 13 LEU HD12 H 1 0.880 0.001 . 1 . . 96 . . 27 LEU HD12 . 51646 1 26 . 1 . 1 13 13 LEU HD13 H 1 0.880 0.001 . 1 . . 96 . . 27 LEU HD13 . 51646 1 27 . 1 . 1 13 13 LEU HD21 H 1 0.954 0.001 . 1 . . 82 . . 27 LEU HD21 . 51646 1 28 . 1 . 1 13 13 LEU HD22 H 1 0.954 0.001 . 1 . . 82 . . 27 LEU HD22 . 51646 1 29 . 1 . 1 13 13 LEU HD23 H 1 0.954 0.001 . 1 . . 82 . . 27 LEU HD23 . 51646 1 30 . 1 . 1 13 13 LEU CD1 C 13 25.322 0.024 . 1 . . 97 . . 27 LEU CD1 . 51646 1 31 . 1 . 1 13 13 LEU CD2 C 13 22.853 0.031 . 1 . . 83 . . 27 LEU CD2 . 51646 1 32 . 1 . 1 13 13 LEU N N 15 119.529 . . 1 . . 180 . . 27 LEU N . 51646 1 33 . 1 . 1 14 14 PHE H H 1 8.840 . . 1 . . 147 . . 28 PHE H . 51646 1 34 . 1 . 1 14 14 PHE N N 15 122.736 . . 1 . . 148 . . 28 PHE N . 51646 1 35 . 1 . 1 15 15 VAL HG11 H 1 0.834 0.002 . 1 . . 88 . . 29 VAL HG11 . 51646 1 36 . 1 . 1 15 15 VAL HG12 H 1 0.834 0.002 . 1 . . 88 . . 29 VAL HG12 . 51646 1 37 . 1 . 1 15 15 VAL HG13 H 1 0.834 0.002 . 1 . . 88 . . 29 VAL HG13 . 51646 1 38 . 1 . 1 15 15 VAL HG21 H 1 1.090 0.001 . 1 . . 48 . . 29 VAL HG21 . 51646 1 39 . 1 . 1 15 15 VAL HG22 H 1 1.090 0.001 . 1 . . 48 . . 29 VAL HG22 . 51646 1 40 . 1 . 1 15 15 VAL HG23 H 1 1.090 0.001 . 1 . . 48 . . 29 VAL HG23 . 51646 1 41 . 1 . 1 15 15 VAL CG1 C 13 21.299 0.035 . 1 . . 89 . . 29 VAL CG1 . 51646 1 42 . 1 . 1 15 15 VAL CG2 C 13 23.308 0.038 . 1 . . 49 . . 29 VAL CG2 . 51646 1 43 . 1 . 1 16 16 LEU H H 1 8.674 . . 1 . . 123 . . 30 LEU H . 51646 1 44 . 1 . 1 16 16 LEU HD11 H 1 0.792 0.001 . 1 . . 68 . . 30 LEU HD11 . 51646 1 45 . 1 . 1 16 16 LEU HD12 H 1 0.792 0.001 . 1 . . 68 . . 30 LEU HD12 . 51646 1 46 . 1 . 1 16 16 LEU HD13 H 1 0.792 0.001 . 1 . . 68 . . 30 LEU HD13 . 51646 1 47 . 1 . 1 16 16 LEU HD21 H 1 0.758 0.001 . 1 . . 56 . . 30 LEU HD21 . 51646 1 48 . 1 . 1 16 16 LEU HD22 H 1 0.758 0.001 . 1 . . 56 . . 30 LEU HD22 . 51646 1 49 . 1 . 1 16 16 LEU HD23 H 1 0.758 0.001 . 1 . . 56 . . 30 LEU HD23 . 51646 1 50 . 1 . 1 16 16 LEU CD1 C 13 25.948 0.021 . 1 . . 69 . . 30 LEU CD1 . 51646 1 51 . 1 . 1 16 16 LEU CD2 C 13 22.363 0.022 . 1 . . 57 . . 30 LEU CD2 . 51646 1 52 . 1 . 1 16 16 LEU N N 15 117.725 . . 1 . . 124 . . 30 LEU N . 51646 1 53 . 1 . 1 18 18 ILE H H 1 7.903 . . 1 . . 113 . . 32 ILE H . 51646 1 54 . 1 . 1 18 18 ILE HD11 H 1 0.215 0.001 . 1 . . 58 . . 32 ILE HD11 . 51646 1 55 . 1 . 1 18 18 ILE HD12 H 1 0.215 0.001 . 1 . . 58 . . 32 ILE HD12 . 51646 1 56 . 1 . 1 18 18 ILE HD13 H 1 0.215 0.001 . 1 . . 58 . . 32 ILE HD13 . 51646 1 57 . 1 . 1 18 18 ILE CD1 C 13 10.643 0.025 . 1 . . 59 . . 32 ILE CD1 . 51646 1 58 . 1 . 1 18 18 ILE N N 15 121.497 . . 1 . . 114 . . 32 ILE N . 51646 1 59 . 1 . 1 19 19 LEU HD11 H 1 0.780 0.001 . 1 . . 74 . . 33 LEU HD11 . 51646 1 60 . 1 . 1 19 19 LEU HD12 H 1 0.780 0.001 . 1 . . 74 . . 33 LEU HD12 . 51646 1 61 . 1 . 1 19 19 LEU HD13 H 1 0.780 0.001 . 1 . . 74 . . 33 LEU HD13 . 51646 1 62 . 1 . 1 19 19 LEU HD21 H 1 0.758 0.001 . 1 . . 78 . . 33 LEU HD21 . 51646 1 63 . 1 . 1 19 19 LEU HD22 H 1 0.758 0.001 . 1 . . 78 . . 33 LEU HD22 . 51646 1 64 . 1 . 1 19 19 LEU HD23 H 1 0.758 0.001 . 1 . . 78 . . 33 LEU HD23 . 51646 1 65 . 1 . 1 19 19 LEU CD1 C 13 25.025 0.032 . 1 . . 75 . . 33 LEU CD1 . 51646 1 66 . 1 . 1 19 19 LEU CD2 C 13 22.939 0.014 . 1 . . 79 . . 33 LEU CD2 . 51646 1 67 . 1 . 1 21 21 LEU H H 1 8.557 . . 1 . . 117 . . 35 LEU H . 51646 1 68 . 1 . 1 21 21 LEU HD11 H 1 0.866 0.001 . 1 . . 84 . . 35 LEU HD11 . 51646 1 69 . 1 . 1 21 21 LEU HD12 H 1 0.866 0.001 . 1 . . 84 . . 35 LEU HD12 . 51646 1 70 . 1 . 1 21 21 LEU HD13 H 1 0.866 0.001 . 1 . . 84 . . 35 LEU HD13 . 51646 1 71 . 1 . 1 21 21 LEU HD21 H 1 0.749 0.001 . 1 . . 66 . . 35 LEU HD21 . 51646 1 72 . 1 . 1 21 21 LEU HD22 H 1 0.749 0.001 . 1 . . 66 . . 35 LEU HD22 . 51646 1 73 . 1 . 1 21 21 LEU HD23 H 1 0.749 0.001 . 1 . . 66 . . 35 LEU HD23 . 51646 1 74 . 1 . 1 21 21 LEU CD1 C 13 22.531 0.029 . 1 . . 85 . . 35 LEU CD1 . 51646 1 75 . 1 . 1 21 21 LEU CD2 C 13 25.711 0.03 . 1 . . 67 . . 35 LEU CD2 . 51646 1 76 . 1 . 1 21 21 LEU N N 15 126.140 . . 1 . . 118 . . 35 LEU N . 51646 1 77 . 1 . 1 22 22 ILE H H 1 9.015 . . 1 . . 119 . . 36 ILE H . 51646 1 78 . 1 . 1 22 22 ILE HD11 H 1 0.736 0.001 . 1 . . 38 . . 36 ILE HD11 . 51646 1 79 . 1 . 1 22 22 ILE HD12 H 1 0.736 0.001 . 1 . . 38 . . 36 ILE HD12 . 51646 1 80 . 1 . 1 22 22 ILE HD13 H 1 0.736 0.001 . 1 . . 38 . . 36 ILE HD13 . 51646 1 81 . 1 . 1 22 22 ILE CD1 C 13 13.425 0.019 . 1 . . 39 . . 36 ILE CD1 . 51646 1 82 . 1 . 1 22 22 ILE N N 15 123.110 . . 1 . . 120 . . 36 ILE N . 51646 1 83 . 1 . 1 23 23 SER H H 1 8.106 . . 1 . . 161 . . 37 SER H . 51646 1 84 . 1 . 1 23 23 SER N N 15 116.729 . . 1 . . 162 . . 37 SER N . 51646 1 85 . 1 . 1 26 26 ILE HD11 H 1 0.775 0.0 . 1 . . 32 . . 40 ILE HD11 . 51646 1 86 . 1 . 1 26 26 ILE HD12 H 1 0.775 0.0 . 1 . . 32 . . 40 ILE HD12 . 51646 1 87 . 1 . 1 26 26 ILE HD13 H 1 0.775 0.0 . 1 . . 32 . . 40 ILE HD13 . 51646 1 88 . 1 . 1 26 26 ILE CD1 C 13 13.799 0.003 . 1 . . 33 . . 40 ILE CD1 . 51646 1 89 . 1 . 1 28 28 TYR H H 1 9.004 . . 1 . . 139 . . 42 TYR H . 51646 1 90 . 1 . 1 28 28 TYR N N 15 116.335 . . 1 . . 140 . . 42 TYR N . 51646 1 91 . 1 . 1 29 29 SER H H 1 7.681 . . 1 . . 185 . . 43 SER H . 51646 1 92 . 1 . 1 29 29 SER N N 15 114.469 . . 1 . . 186 . . 43 SER N . 51646 1 93 . 1 . 1 31 31 VAL HG11 H 1 0.198 0.001 . 1 . . 10 . . 45 VAL HG11 . 51646 1 94 . 1 . 1 31 31 VAL HG12 H 1 0.198 0.001 . 1 . . 10 . . 45 VAL HG12 . 51646 1 95 . 1 . 1 31 31 VAL HG13 H 1 0.198 0.001 . 1 . . 10 . . 45 VAL HG13 . 51646 1 96 . 1 . 1 31 31 VAL HG21 H 1 0.686 0.0 . 1 . . 8 . . 45 VAL HG21 . 51646 1 97 . 1 . 1 31 31 VAL HG22 H 1 0.686 0.0 . 1 . . 8 . . 45 VAL HG22 . 51646 1 98 . 1 . 1 31 31 VAL HG23 H 1 0.686 0.0 . 1 . . 8 . . 45 VAL HG23 . 51646 1 99 . 1 . 1 31 31 VAL CG1 C 13 22.312 0.006 . 1 . . 11 . . 45 VAL CG1 . 51646 1 100 . 1 . 1 31 31 VAL CG2 C 13 21.080 0.001 . 1 . . 9 . . 45 VAL CG2 . 51646 1 101 . 1 . 1 32 32 GLU H H 1 6.341 0.0 . 1 . . 191 . . 46 GLU H . 51646 1 102 . 1 . 1 32 32 GLU N N 15 112.503 . . 1 . . 192 . . 46 GLU N . 51646 1 103 . 1 . 1 33 33 GLY H H 1 6.684 . . 1 . . 127 . . 47 GLY H . 51646 1 104 . 1 . 1 33 33 GLY N N 15 106.195 . . 1 . . 128 . . 47 GLY N . 51646 1 105 . 1 . 1 34 34 LEU H H 1 7.153 . . 1 . . 107 . . 48 LEU H . 51646 1 106 . 1 . 1 34 34 LEU HD11 H 1 0.075 0.001 . 1 . . 16 . . 48 LEU HD11 . 51646 1 107 . 1 . 1 34 34 LEU HD12 H 1 0.075 0.001 . 1 . . 16 . . 48 LEU HD12 . 51646 1 108 . 1 . 1 34 34 LEU HD13 H 1 0.075 0.001 . 1 . . 16 . . 48 LEU HD13 . 51646 1 109 . 1 . 1 34 34 LEU HD21 H 1 0.400 0.001 . 1 . . 18 . . 48 LEU HD21 . 51646 1 110 . 1 . 1 34 34 LEU HD22 H 1 0.400 0.001 . 1 . . 18 . . 48 LEU HD22 . 51646 1 111 . 1 . 1 34 34 LEU HD23 H 1 0.400 0.001 . 1 . . 18 . . 48 LEU HD23 . 51646 1 112 . 1 . 1 34 34 LEU CD1 C 13 24.394 0.001 . 1 . . 17 . . 48 LEU CD1 . 51646 1 113 . 1 . 1 34 34 LEU CD2 C 13 21.515 0.004 . 1 . . 19 . . 48 LEU CD2 . 51646 1 114 . 1 . 1 34 34 LEU N N 15 119.112 . . 1 . . 108 . . 48 LEU N . 51646 1 115 . 1 . 1 35 35 ARG H H 1 9.029 . . 1 . . 145 . . 49 ARG H . 51646 1 116 . 1 . 1 35 35 ARG N N 15 121.975 . . 1 . . 146 . . 49 ARG N . 51646 1 117 . 1 . 1 37 37 ILE H H 1 8.617 . . 1 . . 125 . . 51 ILE H . 51646 1 118 . 1 . 1 37 37 ILE HD11 H 1 0.967 0.002 . 1 . . 44 . . 51 ILE HD11 . 51646 1 119 . 1 . 1 37 37 ILE HD12 H 1 0.967 0.002 . 1 . . 44 . . 51 ILE HD12 . 51646 1 120 . 1 . 1 37 37 ILE HD13 H 1 0.967 0.002 . 1 . . 44 . . 51 ILE HD13 . 51646 1 121 . 1 . 1 37 37 ILE CD1 C 13 13.765 0.024 . 1 . . 45 . . 51 ILE CD1 . 51646 1 122 . 1 . 1 37 37 ILE N N 15 114.746 . . 1 . . 126 . . 51 ILE N . 51646 1 123 . 1 . 1 38 38 ASP H H 1 6.733 . . 1 . . 187 . . 52 ASP H . 51646 1 124 . 1 . 1 38 38 ASP N N 15 123.537 . . 1 . . 188 . . 52 ASP N . 51646 1 125 . 1 . 1 39 39 ALA H H 1 8.418 . . 1 . . 195 . . 53 ALA H . 51646 1 126 . 1 . 1 39 39 ALA N N 15 124.863 . . 1 . . 196 . . 53 ALA N . 51646 1 127 . 1 . 1 40 40 LEU H H 1 8.723 . . 1 . . 121 . . 54 LEU H . 51646 1 128 . 1 . 1 40 40 LEU HD11 H 1 0.917 0.002 . 1 . . 62 . . 54 LEU HD11 . 51646 1 129 . 1 . 1 40 40 LEU HD12 H 1 0.917 0.002 . 1 . . 62 . . 54 LEU HD12 . 51646 1 130 . 1 . 1 40 40 LEU HD13 H 1 0.917 0.002 . 1 . . 62 . . 54 LEU HD13 . 51646 1 131 . 1 . 1 40 40 LEU HD21 H 1 0.878 0.001 . 1 . . 20 . . 54 LEU HD21 . 51646 1 132 . 1 . 1 40 40 LEU HD22 H 1 0.878 0.001 . 1 . . 20 . . 54 LEU HD22 . 51646 1 133 . 1 . 1 40 40 LEU HD23 H 1 0.878 0.001 . 1 . . 20 . . 54 LEU HD23 . 51646 1 134 . 1 . 1 40 40 LEU CD1 C 13 22.569 0.026 . 1 . . 63 . . 54 LEU CD1 . 51646 1 135 . 1 . 1 40 40 LEU CD2 C 13 26.387 0.01 . 1 . . 21 . . 54 LEU CD2 . 51646 1 136 . 1 . 1 40 40 LEU N N 15 123.709 . . 1 . . 122 . . 54 LEU N . 51646 1 137 . 1 . 1 41 41 TYR H H 1 8.520 . . 1 . . 157 . . 55 TYR H . 51646 1 138 . 1 . 1 41 41 TYR N N 15 120.581 . . 1 . . 158 . . 55 TYR N . 51646 1 139 . 1 . 1 44 44 VAL HG11 H 1 0.747 0.001 . 1 . . 46 . . 58 VAL HG11 . 51646 1 140 . 1 . 1 44 44 VAL HG12 H 1 0.747 0.001 . 1 . . 46 . . 58 VAL HG12 . 51646 1 141 . 1 . 1 44 44 VAL HG13 H 1 0.747 0.001 . 1 . . 46 . . 58 VAL HG13 . 51646 1 142 . 1 . 1 44 44 VAL HG21 H 1 1.179 0.003 . 1 . . 14 . . 58 VAL HG21 . 51646 1 143 . 1 . 1 44 44 VAL HG22 H 1 1.179 0.003 . 1 . . 14 . . 58 VAL HG22 . 51646 1 144 . 1 . 1 44 44 VAL HG23 H 1 1.179 0.003 . 1 . . 14 . . 58 VAL HG23 . 51646 1 145 . 1 . 1 44 44 VAL CG1 C 13 21.082 0.028 . 1 . . 47 . . 58 VAL CG1 . 51646 1 146 . 1 . 1 44 44 VAL CG2 C 13 23.915 0.025 . 1 . . 15 . . 58 VAL CG2 . 51646 1 147 . 1 . 1 45 45 VAL HG11 H 1 0.349 0.002 . 1 . . 12 . . 59 VAL HG11 . 51646 1 148 . 1 . 1 45 45 VAL HG12 H 1 0.349 0.002 . 1 . . 12 . . 59 VAL HG12 . 51646 1 149 . 1 . 1 45 45 VAL HG13 H 1 0.349 0.002 . 1 . . 12 . . 59 VAL HG13 . 51646 1 150 . 1 . 1 45 45 VAL HG21 H 1 0.761 0.001 . 1 . . 7 . . 59 VAL HG21 . 51646 1 151 . 1 . 1 45 45 VAL HG22 H 1 0.761 0.001 . 1 . . 7 . . 59 VAL HG22 . 51646 1 152 . 1 . 1 45 45 VAL HG23 H 1 0.761 0.001 . 1 . . 7 . . 59 VAL HG23 . 51646 1 153 . 1 . 1 45 45 VAL CG1 C 13 20.259 0.022 . 1 . . 13 . . 59 VAL CG1 . 51646 1 154 . 1 . 1 45 45 VAL CG2 C 13 18.786 0.014 . 1 . . 98 . . 59 VAL CG2 . 51646 1 155 . 1 . 1 47 47 LEU HD11 H 1 0.401 0.001 . 1 . . 80 . . 61 LEU HD11 . 51646 1 156 . 1 . 1 47 47 LEU HD12 H 1 0.401 0.001 . 1 . . 80 . . 61 LEU HD12 . 51646 1 157 . 1 . 1 47 47 LEU HD13 H 1 0.401 0.001 . 1 . . 80 . . 61 LEU HD13 . 51646 1 158 . 1 . 1 47 47 LEU HD21 H 1 0.180 0.001 . 1 . . 86 . . 61 LEU HD21 . 51646 1 159 . 1 . 1 47 47 LEU HD22 H 1 0.180 0.001 . 1 . . 86 . . 61 LEU HD22 . 51646 1 160 . 1 . 1 47 47 LEU HD23 H 1 0.180 0.001 . 1 . . 86 . . 61 LEU HD23 . 51646 1 161 . 1 . 1 47 47 LEU CD1 C 13 25.848 0.043 . 1 . . 81 . . 61 LEU CD1 . 51646 1 162 . 1 . 1 47 47 LEU CD2 C 13 22.406 0.068 . 1 . . 87 . . 61 LEU CD2 . 51646 1 163 . 1 . 1 50 50 VAL H H 1 7.420 . . 1 . . 111 . . 64 VAL H . 51646 1 164 . 1 . 1 50 50 VAL HG11 H 1 1.027 0.002 . 1 . . 60 . . 64 VAL HG11 . 51646 1 165 . 1 . 1 50 50 VAL HG12 H 1 1.027 0.002 . 1 . . 60 . . 64 VAL HG12 . 51646 1 166 . 1 . 1 50 50 VAL HG13 H 1 1.027 0.002 . 1 . . 60 . . 64 VAL HG13 . 51646 1 167 . 1 . 1 50 50 VAL HG21 H 1 0.950 0.001 . 1 . . 1 . . 64 VAL HG21 . 51646 1 168 . 1 . 1 50 50 VAL HG22 H 1 0.950 0.001 . 1 . . 1 . . 64 VAL HG22 . 51646 1 169 . 1 . 1 50 50 VAL HG23 H 1 0.950 0.001 . 1 . . 1 . . 64 VAL HG23 . 51646 1 170 . 1 . 1 50 50 VAL CG1 C 13 22.302 0.017 . 1 . . 61 . . 64 VAL CG1 . 51646 1 171 . 1 . 1 50 50 VAL CG2 C 13 22.077 0.022 . 1 . . 2 . . 64 VAL CG2 . 51646 1 172 . 1 . 1 50 50 VAL N N 15 125.144 . . 1 . . 112 . . 64 VAL N . 51646 1 173 . 1 . 1 51 51 GLY H H 1 7.459 . . 1 . . 129 . . 65 GLY H . 51646 1 174 . 1 . 1 51 51 GLY N N 15 102.152 . . 1 . . 130 . . 65 GLY N . 51646 1 175 . 1 . 1 53 53 GLY H H 1 8.733 . . 1 . . 137 . . 67 GLY H . 51646 1 176 . 1 . 1 53 53 GLY N N 15 112.633 . . 1 . . 138 . . 67 GLY N . 51646 1 177 . 1 . 1 54 54 ASN H H 1 8.793 . . 1 . . 155 . . 68 ASN H . 51646 1 178 . 1 . 1 54 54 ASN N N 15 117.676 . . 1 . . 156 . . 68 ASN N . 51646 1 179 . 1 . 1 56 56 SER H H 1 6.472 . . 1 . . 189 . . 70 SER H . 51646 1 180 . 1 . 1 56 56 SER N N 15 118.197 . . 1 . . 190 . . 70 SER N . 51646 1 181 . 1 . 1 58 58 GLN H H 1 10.208 . . 1 . . 143 . . 72 GLN H . 51646 1 182 . 1 . 1 58 58 GLN N N 15 121.654 . . 1 . . 144 . . 72 GLN N . 51646 1 183 . 1 . 1 59 59 THR H H 1 9.579 . . 1 . . 141 . . 73 THR H . 51646 1 184 . 1 . 1 59 59 THR N N 15 115.828 . . 1 . . 142 . . 73 THR N . 51646 1 185 . 1 . 1 60 60 ASP H H 1 9.068 . . 1 . . 201 . . 74 ASP H . 51646 1 186 . 1 . 1 60 60 ASP N N 15 125.692 . . 1 . . 202 . . 74 ASP N . 51646 1 187 . 1 . 1 61 61 PHE H H 1 8.877 . . 1 . . 151 . . 75 PHE H . 51646 1 188 . 1 . 1 61 61 PHE N N 15 119.360 . . 1 . . 152 . . 75 PHE N . 51646 1 189 . 1 . 1 62 62 GLY H H 1 8.983 . . 1 . . 135 . . 76 GLY H . 51646 1 190 . 1 . 1 62 62 GLY N N 15 108.656 . . 1 . . 136 . . 76 GLY N . 51646 1 191 . 1 . 1 63 63 LYS H H 1 8.570 . . 1 . . 197 . . 77 LYS H . 51646 1 192 . 1 . 1 63 63 LYS N N 15 126.979 . . 1 . . 198 . . 77 LYS N . 51646 1 193 . 1 . 1 64 64 ILE HD11 H 1 0.865 0.002 . 1 . . 40 . . 78 ILE HD11 . 51646 1 194 . 1 . 1 64 64 ILE HD12 H 1 0.865 0.002 . 1 . . 40 . . 78 ILE HD12 . 51646 1 195 . 1 . 1 64 64 ILE HD13 H 1 0.865 0.002 . 1 . . 40 . . 78 ILE HD13 . 51646 1 196 . 1 . 1 64 64 ILE CD1 C 13 12.101 0.028 . 1 . . 41 . . 78 ILE CD1 . 51646 1 197 . 1 . 1 65 65 PHE H H 1 9.022 . . 1 . . 153 . . 79 PHE H . 51646 1 198 . 1 . 1 65 65 PHE N N 15 119.047 . . 1 . . 154 . . 79 PHE N . 51646 1 199 . 1 . 1 67 67 ILE H H 1 7.701 . . 1 . . 115 . . 81 ILE H . 51646 1 200 . 1 . 1 67 67 ILE HD11 H 1 0.937 0.001 . 1 . . 42 . . 81 ILE HD11 . 51646 1 201 . 1 . 1 67 67 ILE HD12 H 1 0.937 0.001 . 1 . . 42 . . 81 ILE HD12 . 51646 1 202 . 1 . 1 67 67 ILE HD13 H 1 0.937 0.001 . 1 . . 42 . . 81 ILE HD13 . 51646 1 203 . 1 . 1 67 67 ILE CD1 C 13 13.718 0.018 . 1 . . 43 . . 81 ILE CD1 . 51646 1 204 . 1 . 1 67 67 ILE N N 15 119.541 . . 1 . . 116 . . 81 ILE N . 51646 1 205 . 1 . 1 68 68 LEU H H 1 7.169 . . 1 . . 105 . . 82 LEU H . 51646 1 206 . 1 . 1 68 68 LEU HD11 H 1 0.835 0.001 . 1 . . 24 . . 82 LEU HD11 . 51646 1 207 . 1 . 1 68 68 LEU HD12 H 1 0.835 0.001 . 1 . . 24 . . 82 LEU HD12 . 51646 1 208 . 1 . 1 68 68 LEU HD13 H 1 0.835 0.001 . 1 . . 24 . . 82 LEU HD13 . 51646 1 209 . 1 . 1 68 68 LEU HD21 H 1 0.807 0.001 . 1 . . 76 . . 82 LEU HD21 . 51646 1 210 . 1 . 1 68 68 LEU HD22 H 1 0.807 0.001 . 1 . . 76 . . 82 LEU HD22 . 51646 1 211 . 1 . 1 68 68 LEU HD23 H 1 0.807 0.001 . 1 . . 76 . . 82 LEU HD23 . 51646 1 212 . 1 . 1 68 68 LEU CD1 C 13 25.133 0.015 . 1 . . 25 . . 82 LEU CD1 . 51646 1 213 . 1 . 1 68 68 LEU CD2 C 13 23.240 0.017 . 1 . . 77 . . 82 LEU CD2 . 51646 1 214 . 1 . 1 68 68 LEU N N 15 117.546 . . 1 . . 106 . . 82 LEU N . 51646 1 215 . 1 . 1 69 69 TYR H H 1 8.886 . . 1 . . 149 . . 83 TYR H . 51646 1 216 . 1 . 1 69 69 TYR N N 15 120.361 . . 1 . . 150 . . 83 TYR N . 51646 1 217 . 1 . 1 70 70 ILE H H 1 8.240 . . 1 . . 163 . . 84 ILE H . 51646 1 218 . 1 . 1 70 70 ILE HD11 H 1 0.585 0.001 . 1 . . 30 . . 84 ILE HD11 . 51646 1 219 . 1 . 1 70 70 ILE HD12 H 1 0.585 0.001 . 1 . . 30 . . 84 ILE HD12 . 51646 1 220 . 1 . 1 70 70 ILE HD13 H 1 0.585 0.001 . 1 . . 30 . . 84 ILE HD13 . 51646 1 221 . 1 . 1 70 70 ILE CD1 C 13 15.135 0.019 . 1 . . 31 . . 84 ILE CD1 . 51646 1 222 . 1 . 1 70 70 ILE N N 15 116.997 . . 1 . . 164 . . 84 ILE N . 51646 1 223 . 1 . 1 72 72 ILE HD11 H 1 0.765 0.001 . 1 . . 36 . . 86 ILE HD11 . 51646 1 224 . 1 . 1 72 72 ILE HD12 H 1 0.765 0.001 . 1 . . 36 . . 86 ILE HD12 . 51646 1 225 . 1 . 1 72 72 ILE HD13 H 1 0.765 0.001 . 1 . . 36 . . 86 ILE HD13 . 51646 1 226 . 1 . 1 72 72 ILE CD1 C 13 12.989 0.023 . 1 . . 37 . . 86 ILE CD1 . 51646 1 227 . 1 . 1 73 73 GLY H H 1 8.463 . . 1 . . 133 . . 87 GLY H . 51646 1 228 . 1 . 1 73 73 GLY N N 15 107.717 . . 1 . . 134 . . 87 GLY N . 51646 1 229 . 1 . 1 74 74 ILE HD11 H 1 0.609 0.001 . 1 . . 28 . . 88 ILE HD11 . 51646 1 230 . 1 . 1 74 74 ILE HD12 H 1 0.609 0.001 . 1 . . 28 . . 88 ILE HD12 . 51646 1 231 . 1 . 1 74 74 ILE HD13 H 1 0.609 0.001 . 1 . . 28 . . 88 ILE HD13 . 51646 1 232 . 1 . 1 74 74 ILE CD1 C 13 14.838 0.019 . 1 . . 29 . . 88 ILE CD1 . 51646 1 233 . 1 . 1 76 76 LEU H H 1 7.071 . . 1 . . 109 . . 90 LEU H . 51646 1 234 . 1 . 1 76 76 LEU HD11 H 1 0.739 0.001 . 2 . . 64 . . 90 LEU HD11 . 51646 1 235 . 1 . 1 76 76 LEU HD12 H 1 0.739 0.001 . 2 . . 64 . . 90 LEU HD12 . 51646 1 236 . 1 . 1 76 76 LEU HD13 H 1 0.739 0.001 . 2 . . 64 . . 90 LEU HD13 . 51646 1 237 . 1 . 1 76 76 LEU HD21 H 1 0.816 0.001 . 2 . . 22 . . 90 LEU HD21 . 51646 1 238 . 1 . 1 76 76 LEU HD22 H 1 0.816 0.001 . 2 . . 22 . . 90 LEU HD22 . 51646 1 239 . 1 . 1 76 76 LEU HD23 H 1 0.816 0.001 . 2 . . 22 . . 90 LEU HD23 . 51646 1 240 . 1 . 1 76 76 LEU CD1 C 13 24.403 0.056 . 2 . . 65 . . 90 LEU CD1 . 51646 1 241 . 1 . 1 76 76 LEU CD2 C 13 25.364 0.016 . 2 . . 23 . . 90 LEU CD2 . 51646 1 242 . 1 . 1 76 76 LEU N N 15 122.075 . . 1 . . 110 . . 90 LEU N . 51646 1 243 . 1 . 1 77 77 VAL H H 1 7.971 . . 1 . . 167 . . 91 VAL H . 51646 1 244 . 1 . 1 77 77 VAL HG11 H 1 0.901 0.002 . 1 . . 5 . . 91 VAL HG11 . 51646 1 245 . 1 . 1 77 77 VAL HG12 H 1 0.901 0.002 . 1 . . 5 . . 91 VAL HG12 . 51646 1 246 . 1 . 1 77 77 VAL HG13 H 1 0.901 0.002 . 1 . . 5 . . 91 VAL HG13 . 51646 1 247 . 1 . 1 77 77 VAL HG21 H 1 1.021 0.001 . 1 . . 3 . . 91 VAL HG21 . 51646 1 248 . 1 . 1 77 77 VAL HG22 H 1 1.021 0.001 . 1 . . 3 . . 91 VAL HG22 . 51646 1 249 . 1 . 1 77 77 VAL HG23 H 1 1.021 0.001 . 1 . . 3 . . 91 VAL HG23 . 51646 1 250 . 1 . 1 77 77 VAL CG1 C 13 22.106 0.09 . 1 . . 6 . . 91 VAL CG1 . 51646 1 251 . 1 . 1 77 77 VAL CG2 C 13 23.973 0.036 . 1 . . 4 . . 91 VAL CG2 . 51646 1 252 . 1 . 1 77 77 VAL N N 15 118.734 . . 1 . . 168 . . 91 VAL N . 51646 1 253 . 1 . 1 79 79 GLY H H 1 7.889 . . 1 . . 131 . . 93 GLY H . 51646 1 254 . 1 . 1 79 79 GLY N N 15 105.942 . . 1 . . 132 . . 93 GLY N . 51646 1 255 . 1 . 1 80 80 PHE H H 1 8.387 . . 1 . . 193 . . 94 PHE H . 51646 1 256 . 1 . 1 80 80 PHE N N 15 123.769 . . 1 . . 194 . . 94 PHE N . 51646 1 257 . 1 . 1 81 81 ILE HD11 H 1 0.681 0.002 . 1 . . 26 . . 95 ILE HD11 . 51646 1 258 . 1 . 1 81 81 ILE HD12 H 1 0.681 0.002 . 1 . . 26 . . 95 ILE HD12 . 51646 1 259 . 1 . 1 81 81 ILE HD13 H 1 0.681 0.002 . 1 . . 26 . . 95 ILE HD13 . 51646 1 260 . 1 . 1 81 81 ILE CD1 C 13 13.093 0.02 . 1 . . 27 . . 95 ILE CD1 . 51646 1 261 . 1 . 1 83 83 LYS H H 1 7.809 . . 1 . . 169 . . 97 LYS H . 51646 1 262 . 1 . 1 83 83 LYS N N 15 117.989 . . 1 . . 170 . . 97 LYS N . 51646 1 263 . 1 . 1 84 84 LEU HD11 H 1 0.727 0.002 . 1 . . 90 . . 98 LEU HD11 . 51646 1 264 . 1 . 1 84 84 LEU HD12 H 1 0.727 0.002 . 1 . . 90 . . 98 LEU HD12 . 51646 1 265 . 1 . 1 84 84 LEU HD13 H 1 0.727 0.002 . 1 . . 90 . . 98 LEU HD13 . 51646 1 266 . 1 . 1 84 84 LEU HD21 H 1 0.720 0.003 . 1 . . 92 . . 98 LEU HD21 . 51646 1 267 . 1 . 1 84 84 LEU HD22 H 1 0.720 0.003 . 1 . . 92 . . 98 LEU HD22 . 51646 1 268 . 1 . 1 84 84 LEU HD23 H 1 0.720 0.003 . 1 . . 92 . . 98 LEU HD23 . 51646 1 269 . 1 . 1 84 84 LEU CD1 C 13 24.556 0.011 . 1 . . 91 . . 98 LEU CD1 . 51646 1 270 . 1 . 1 84 84 LEU CD2 C 13 24.604 0.036 . 1 . . 93 . . 98 LEU CD2 . 51646 1 271 . 1 . 1 86 86 VAL HG11 H 1 0.837 0.0 . 2 . . 99 . . 100 VAL HG11 . 51646 1 272 . 1 . 1 86 86 VAL HG12 H 1 0.837 0.0 . 2 . . 99 . . 100 VAL HG12 . 51646 1 273 . 1 . 1 86 86 VAL HG13 H 1 0.837 0.0 . 2 . . 99 . . 100 VAL HG13 . 51646 1 274 . 1 . 1 86 86 VAL CG1 C 13 20.922 . . 2 . . 100 . . 100 VAL CG1 . 51646 1 275 . 1 . 1 88 88 VAL H H 1 7.425 . . 1 . . 177 . . 102 VAL H . 51646 1 276 . 1 . 1 88 88 VAL N N 15 117.707 . . 1 . . 178 . . 102 VAL N . 51646 1 277 . 1 . 1 90 90 LEU HD11 H 1 0.867 0.001 . 2 . . 94 . . 104 LEU HD11 . 51646 1 278 . 1 . 1 90 90 LEU HD12 H 1 0.867 0.001 . 2 . . 94 . . 104 LEU HD12 . 51646 1 279 . 1 . 1 90 90 LEU HD13 H 1 0.867 0.001 . 2 . . 94 . . 104 LEU HD13 . 51646 1 280 . 1 . 1 90 90 LEU HD21 H 1 0.827 0.001 . 2 . . 70 . . 104 LEU HD21 . 51646 1 281 . 1 . 1 90 90 LEU HD22 H 1 0.827 0.001 . 2 . . 70 . . 104 LEU HD22 . 51646 1 282 . 1 . 1 90 90 LEU HD23 H 1 0.827 0.001 . 2 . . 70 . . 104 LEU HD23 . 51646 1 283 . 1 . 1 90 90 LEU CD1 C 13 25.057 0.028 . 2 . . 95 . . 104 LEU CD1 . 51646 1 284 . 1 . 1 90 90 LEU CD2 C 13 23.652 0.018 . 2 . . 71 . . 104 LEU CD2 . 51646 1 285 . 1 . 1 93 93 ILE HD11 H 1 0.819 0.001 . 1 . . 34 . . 107 ILE HD11 . 51646 1 286 . 1 . 1 93 93 ILE HD12 H 1 0.819 0.001 . 1 . . 34 . . 107 ILE HD12 . 51646 1 287 . 1 . 1 93 93 ILE HD13 H 1 0.819 0.001 . 1 . . 34 . . 107 ILE HD13 . 51646 1 288 . 1 . 1 93 93 ILE CD1 C 13 13.463 0.02 . 1 . . 35 . . 107 ILE CD1 . 51646 1 289 . 1 . 1 94 94 LEU HD11 H 1 0.831 0.001 . 2 . . 54 . . 108 LEU HD11 . 51646 1 290 . 1 . 1 94 94 LEU HD12 H 1 0.831 0.001 . 2 . . 54 . . 108 LEU HD12 . 51646 1 291 . 1 . 1 94 94 LEU HD13 H 1 0.831 0.001 . 2 . . 54 . . 108 LEU HD13 . 51646 1 292 . 1 . 1 94 94 LEU HD21 H 1 0.867 0.001 . 2 . . 52 . . 108 LEU HD21 . 51646 1 293 . 1 . 1 94 94 LEU HD22 H 1 0.867 0.001 . 2 . . 52 . . 108 LEU HD22 . 51646 1 294 . 1 . 1 94 94 LEU HD23 H 1 0.867 0.001 . 2 . . 52 . . 108 LEU HD23 . 51646 1 295 . 1 . 1 94 94 LEU CD1 C 13 23.014 0.028 . 2 . . 55 . . 108 LEU CD1 . 51646 1 296 . 1 . 1 94 94 LEU CD2 C 13 25.347 0.017 . 2 . . 53 . . 108 LEU CD2 . 51646 1 297 . 1 . 1 95 95 SER H H 1 7.800 . . 1 . . 183 . . 109 SER H . 51646 1 298 . 1 . 1 95 95 SER N N 15 114.604 . . 1 . . 184 . . 109 SER N . 51646 1 stop_ save_