################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19859 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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-1H NOESY' . . . 19859 1 2 '2D 1H-1H TOCSY' . . . 19859 1 3 '2D 1H-15N HSQC' . . . 19859 1 5 '2D 1H-13C HSQC' . . . 19859 1 6 '2D 1H-1H TOCSY' . . . 19859 1 7 '2D 1H-1H NOESY' . . . 19859 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 GLY HA3 H 1 3.981 0.02 . 2 . . . A 26 GLY HA3 . 19859 1 2 . 1 1 2 2 GLY H H 1 8.669 0.02 . 1 . . . A 27 GLY H . 19859 1 3 . 1 1 2 2 GLY HA2 H 1 4.073 0.02 . 2 . . . A 27 GLY HA2 . 19859 1 4 . 1 1 2 2 GLY HA3 H 1 4.151 0.02 . 2 . . . A 27 GLY HA3 . 19859 1 5 . 1 1 2 2 GLY CA C 13 45.638 0.3 . 1 . . . A 27 GLY CA . 19859 1 6 . 1 1 2 2 GLY N N 15 108.725 0.3 . 1 . . . A 27 GLY N . 19859 1 7 . 1 1 3 3 LEU H H 1 8.268 0.02 . 1 . . . A 28 LEU H . 19859 1 8 . 1 1 3 3 LEU HA H 1 4.337 0.02 . 1 . . . A 28 LEU HA . 19859 1 9 . 1 1 3 3 LEU HB2 H 1 1.786 0.02 . 2 . . . A 28 LEU HB2 . 19859 1 10 . 1 1 3 3 LEU HB3 H 1 1.719 0.02 . 2 . . . A 28 LEU HB3 . 19859 1 11 . 1 1 3 3 LEU HG H 1 1.712 0.02 . 1 . . . A 28 LEU HG . 19859 1 12 . 1 1 3 3 LEU HD11 H 1 0.993 0.02 . 2 . . . A 28 LEU HD11 . 19859 1 13 . 1 1 3 3 LEU HD12 H 1 0.993 0.02 . 2 . . . A 28 LEU HD12 . 19859 1 14 . 1 1 3 3 LEU HD13 H 1 0.993 0.02 . 2 . . . A 28 LEU HD13 . 19859 1 15 . 1 1 3 3 LEU HD21 H 1 0.939 0.02 . 2 . . . A 28 LEU HD21 . 19859 1 16 . 1 1 3 3 LEU HD22 H 1 0.939 0.02 . 2 . . . A 28 LEU HD22 . 19859 1 17 . 1 1 3 3 LEU HD23 H 1 0.939 0.02 . 2 . . . A 28 LEU HD23 . 19859 1 18 . 1 1 3 3 LEU CA C 13 56.827 0.3 . 1 . . . A 28 LEU CA . 19859 1 19 . 1 1 3 3 LEU CB C 13 42.011 0.3 . 1 . . . A 28 LEU CB . 19859 1 20 . 1 1 3 3 LEU N N 15 121.694 0.3 . 1 . . . A 28 LEU N . 19859 1 21 . 1 1 4 4 LYS H H 1 8.221 0.02 . 1 . . . A 29 LYS H . 19859 1 22 . 1 1 4 4 LYS HA H 1 4.159 0.02 . 1 . . . A 29 LYS HA . 19859 1 23 . 1 1 4 4 LYS HB2 H 1 1.931 0.02 . 2 . . . A 29 LYS HB2 . 19859 1 24 . 1 1 4 4 LYS HB3 H 1 2.007 0.02 . 2 . . . A 29 LYS HB3 . 19859 1 25 . 1 1 4 4 LYS HG2 H 1 1.501 0.02 . 2 . . . A 29 LYS HG2 . 19859 1 26 . 1 1 4 4 LYS HG3 H 1 1.629 0.02 . 2 . . . A 29 LYS HG3 . 19859 1 27 . 1 1 4 4 LYS HD2 H 1 1.805 0.02 . 2 . . . A 29 LYS HD2 . 19859 1 28 . 1 1 4 4 LYS HE2 H 1 3.016 0.02 . 2 . . . A 29 LYS HE2 . 19859 1 29 . 1 1 4 4 LYS CA C 13 59.038 0.3 . 1 . . . A 29 LYS CA . 19859 1 30 . 1 1 4 4 LYS N N 15 119.920 0.3 . 1 . . . A 29 LYS N . 19859 1 31 . 1 1 5 5 LYS H H 1 7.987 0.02 . 1 . . . A 30 LYS H . 19859 1 32 . 1 1 5 5 LYS HA H 1 4.138 0.02 . 1 . . . A 30 LYS HA . 19859 1 33 . 1 1 5 5 LYS HB2 H 1 1.960 0.02 . 2 . . . A 30 LYS HB2 . 19859 1 34 . 1 1 5 5 LYS HB3 H 1 1.909 0.02 . 2 . . . A 30 LYS HB3 . 19859 1 35 . 1 1 5 5 LYS HG2 H 1 1.487 0.02 . 2 . . . A 30 LYS HG2 . 19859 1 36 . 1 1 5 5 LYS HG3 H 1 1.629 0.02 . 2 . . . A 30 LYS HG3 . 19859 1 37 . 1 1 5 5 LYS HD2 H 1 1.788 0.02 . 2 . . . A 30 LYS HD2 . 19859 1 38 . 1 1 5 5 LYS HE2 H 1 3.061 0.02 . 2 . . . A 30 LYS HE2 . 19859 1 39 . 1 1 5 5 LYS CA C 13 58.883 0.3 . 1 . . . A 30 LYS CA . 19859 1 40 . 1 1 5 5 LYS N N 15 119.059 0.3 . 1 . . . A 30 LYS N . 19859 1 41 . 1 1 6 6 LEU H H 1 7.929 0.02 . 1 . . . A 31 LEU H . 19859 1 42 . 1 1 6 6 LEU HA H 1 4.212 0.02 . 1 . . . A 31 LEU HA . 19859 1 43 . 1 1 6 6 LEU HB2 H 1 1.900 0.02 . 2 . . . A 31 LEU HB2 . 19859 1 44 . 1 1 6 6 LEU HB3 H 1 1.870 0.02 . 2 . . . A 31 LEU HB3 . 19859 1 45 . 1 1 6 6 LEU HG H 1 1.684 0.02 . 1 . . . A 31 LEU HG . 19859 1 46 . 1 1 6 6 LEU HD11 H 1 0.991 0.02 . 2 . . . A 31 LEU HD11 . 19859 1 47 . 1 1 6 6 LEU HD12 H 1 0.991 0.02 . 2 . . . A 31 LEU HD12 . 19859 1 48 . 1 1 6 6 LEU HD13 H 1 0.991 0.02 . 2 . . . A 31 LEU HD13 . 19859 1 49 . 1 1 6 6 LEU HD21 H 1 0.940 0.02 . 2 . . . A 31 LEU HD21 . 19859 1 50 . 1 1 6 6 LEU HD22 H 1 0.940 0.02 . 2 . . . A 31 LEU HD22 . 19859 1 51 . 1 1 6 6 LEU HD23 H 1 0.940 0.02 . 2 . . . A 31 LEU HD23 . 19859 1 52 . 1 1 6 6 LEU CB C 13 41.829 0.3 . 1 . . . A 31 LEU CB . 19859 1 53 . 1 1 6 6 LEU N N 15 120.964 0.3 . 1 . . . A 31 LEU N . 19859 1 54 . 1 1 7 7 GLY H H 1 8.431 0.02 . 1 . . . A 32 GLY H . 19859 1 55 . 1 1 7 7 GLY HA2 H 1 3.818 0.02 . 2 . . . A 32 GLY HA2 . 19859 1 56 . 1 1 7 7 GLY HA3 H 1 3.953 0.02 . 2 . . . A 32 GLY HA3 . 19859 1 57 . 1 1 7 7 GLY CA C 13 46.955 0.3 . 1 . . . A 32 GLY CA . 19859 1 58 . 1 1 7 7 GLY N N 15 105.550 0.3 . 1 . . . A 32 GLY N . 19859 1 59 . 1 1 8 8 LYS H H 1 7.974 0.02 . 1 . . . A 33 LYS H . 19859 1 60 . 1 1 8 8 LYS HA H 1 4.258 0.02 . 1 . . . A 33 LYS HA . 19859 1 61 . 1 1 8 8 LYS HB2 H 1 2.043 0.02 . 2 . . . A 33 LYS HB2 . 19859 1 62 . 1 1 8 8 LYS HB3 H 1 2.008 0.02 . 2 . . . A 33 LYS HB3 . 19859 1 63 . 1 1 8 8 LYS HG2 H 1 1.616 0.02 . 2 . . . A 33 LYS HG2 . 19859 1 64 . 1 1 8 8 LYS HE2 H 1 3.019 0.02 . 2 . . . A 33 LYS HE2 . 19859 1 65 . 1 1 8 8 LYS CA C 13 58.088 0.3 . 1 . . . A 33 LYS CA . 19859 1 66 . 1 1 8 8 LYS N N 15 120.220 0.3 . 1 . . . A 33 LYS N . 19859 1 67 . 1 1 9 9 LYS H H 1 8.123 0.02 . 1 . . . A 34 LYS H . 19859 1 68 . 1 1 9 9 LYS HA H 1 4.213 0.02 . 1 . . . A 34 LYS HA . 19859 1 69 . 1 1 9 9 LYS HB2 H 1 2.060 0.02 . 2 . . . A 34 LYS HB2 . 19859 1 70 . 1 1 9 9 LYS HB3 H 1 2.118 0.02 . 2 . . . A 34 LYS HB3 . 19859 1 71 . 1 1 9 9 LYS HG2 H 1 1.757 0.02 . 2 . . . A 34 LYS HG2 . 19859 1 72 . 1 1 9 9 LYS HG3 H 1 1.667 0.02 . 2 . . . A 34 LYS HG3 . 19859 1 73 . 1 1 9 9 LYS HD2 H 1 1.527 0.02 . 2 . . . A 34 LYS HD2 . 19859 1 74 . 1 1 9 9 LYS HE2 H 1 3.018 0.02 . 2 . . . A 34 LYS HE2 . 19859 1 75 . 1 1 9 9 LYS N N 15 121.616 0.3 . 1 . . . A 34 LYS N . 19859 1 76 . 1 1 10 10 LEU H H 1 8.464 0.02 . 1 . . . A 35 LEU H . 19859 1 77 . 1 1 10 10 LEU HA H 1 4.231 0.02 . 1 . . . A 35 LEU HA . 19859 1 78 . 1 1 10 10 LEU HB2 H 1 1.951 0.02 . 2 . . . A 35 LEU HB2 . 19859 1 79 . 1 1 10 10 LEU HB3 H 1 1.850 0.02 . 2 . . . A 35 LEU HB3 . 19859 1 80 . 1 1 10 10 LEU HG H 1 1.591 0.02 . 1 . . . A 35 LEU HG . 19859 1 81 . 1 1 10 10 LEU HD11 H 1 0.920 0.02 . 2 . . . A 35 LEU HD11 . 19859 1 82 . 1 1 10 10 LEU HD12 H 1 0.920 0.02 . 2 . . . A 35 LEU HD12 . 19859 1 83 . 1 1 10 10 LEU HD13 H 1 0.920 0.02 . 2 . . . A 35 LEU HD13 . 19859 1 84 . 1 1 10 10 LEU HD21 H 1 0.887 0.02 . 2 . . . A 35 LEU HD21 . 19859 1 85 . 1 1 10 10 LEU HD22 H 1 0.887 0.02 . 2 . . . A 35 LEU HD22 . 19859 1 86 . 1 1 10 10 LEU HD23 H 1 0.887 0.02 . 2 . . . A 35 LEU HD23 . 19859 1 87 . 1 1 10 10 LEU CB C 13 41.648 0.3 . 1 . . . A 35 LEU CB . 19859 1 88 . 1 1 10 10 LEU N N 15 120.254 0.3 . 1 . . . A 35 LEU N . 19859 1 89 . 1 1 11 11 GLU H H 1 8.362 0.02 . 1 . . . A 36 GLU H . 19859 1 90 . 1 1 11 11 GLU HA H 1 4.128 0.02 . 1 . . . A 36 GLU HA . 19859 1 91 . 1 1 11 11 GLU HB2 H 1 2.255 0.02 . 2 . . . A 36 GLU HB2 . 19859 1 92 . 1 1 11 11 GLU HB3 H 1 2.200 0.02 . 2 . . . A 36 GLU HB3 . 19859 1 93 . 1 1 11 11 GLU HG2 H 1 2.503 0.02 . 2 . . . A 36 GLU HG2 . 19859 1 94 . 1 1 11 11 GLU HG3 H 1 2.264 0.02 . 2 . . . A 36 GLU HG3 . 19859 1 95 . 1 1 11 11 GLU CA C 13 59.080 0.3 . 1 . . . A 36 GLU CA . 19859 1 96 . 1 1 11 11 GLU CB C 13 29.912 0.3 . 1 . . . A 36 GLU CB . 19859 1 97 . 1 1 12 12 GLY H H 1 8.223 0.02 . 1 . . . A 37 GLY H . 19859 1 98 . 1 1 12 12 GLY HA2 H 1 4.002 0.02 . 2 . . . A 37 GLY HA2 . 19859 1 99 . 1 1 12 12 GLY HA3 H 1 3.977 0.02 . 2 . . . A 37 GLY HA3 . 19859 1 100 . 1 1 12 12 GLY CA C 13 46.598 0.3 . 1 . . . A 37 GLY CA . 19859 1 101 . 1 1 12 12 GLY N N 15 106.614 0.3 . 1 . . . A 37 GLY N . 19859 1 102 . 1 1 13 13 ALA H H 1 8.178 0.02 . 1 . . . A 38 ALA H . 19859 1 103 . 1 1 13 13 ALA HA H 1 4.234 0.02 . 1 . . . A 38 ALA HA . 19859 1 104 . 1 1 13 13 ALA HB1 H 1 1.565 0.02 . 1 . . . A 38 ALA HB1 . 19859 1 105 . 1 1 13 13 ALA HB2 H 1 1.565 0.02 . 1 . . . A 38 ALA HB2 . 19859 1 106 . 1 1 13 13 ALA HB3 H 1 1.565 0.02 . 1 . . . A 38 ALA HB3 . 19859 1 107 . 1 1 13 13 ALA CA C 13 54.759 0.3 . 1 . . . A 38 ALA CA . 19859 1 108 . 1 1 13 13 ALA CB C 13 17.768 0.3 . 1 . . . A 38 ALA CB . 19859 1 109 . 1 1 14 14 GLY H H 1 8.451 0.02 . 1 . . . A 39 GLY H . 19859 1 110 . 1 1 14 14 GLY HA2 H 1 3.951 0.02 . 2 . . . A 39 GLY HA2 . 19859 1 111 . 1 1 14 14 GLY HA3 H 1 3.867 0.02 . 2 . . . A 39 GLY HA3 . 19859 1 112 . 1 1 14 14 GLY CA C 13 46.654 0.3 . 1 . . . A 39 GLY CA . 19859 1 113 . 1 1 14 14 GLY N N 15 105.380 0.3 . 1 . . . A 39 GLY N . 19859 1 114 . 1 1 15 15 LYS H H 1 8.057 0.02 . 1 . . . A 40 LYS H . 19859 1 115 . 1 1 15 15 LYS HA H 1 4.227 0.02 . 1 . . . A 40 LYS HA . 19859 1 116 . 1 1 15 15 LYS HB2 H 1 2.004 0.02 . 2 . . . A 40 LYS HB2 . 19859 1 117 . 1 1 15 15 LYS HG2 H 1 1.525 0.02 . 2 . . . A 40 LYS HG2 . 19859 1 118 . 1 1 15 15 LYS HG3 H 1 1.567 0.02 . 2 . . . A 40 LYS HG3 . 19859 1 119 . 1 1 15 15 LYS HD2 H 1 1.749 0.02 . 2 . . . A 40 LYS HD2 . 19859 1 120 . 1 1 15 15 LYS HD3 H 1 1.777 0.02 . 2 . . . A 40 LYS HD3 . 19859 1 121 . 1 1 15 15 LYS HE2 H 1 3.010 0.02 . 2 . . . A 40 LYS HE2 . 19859 1 122 . 1 1 15 15 LYS N N 15 120.181 0.3 . 1 . . . A 40 LYS N . 19859 1 123 . 1 1 16 16 ARG H H 1 7.890 0.02 . 1 . . . A 41 ARG H . 19859 1 124 . 1 1 16 16 ARG HA H 1 4.168 0.02 . 1 . . . A 41 ARG HA . 19859 1 125 . 1 1 16 16 ARG HB2 H 1 2.069 0.02 . 2 . . . A 41 ARG HB2 . 19859 1 126 . 1 1 16 16 ARG HB3 H 1 2.006 0.02 . 2 . . . A 41 ARG HB3 . 19859 1 127 . 1 1 16 16 ARG HG2 H 1 1.911 0.02 . 2 . . . A 41 ARG HG2 . 19859 1 128 . 1 1 16 16 ARG HG3 H 1 1.701 0.02 . 2 . . . A 41 ARG HG3 . 19859 1 129 . 1 1 16 16 ARG HD2 H 1 3.282 0.02 . 2 . . . A 41 ARG HD2 . 19859 1 130 . 1 1 16 16 ARG HD3 H 1 3.238 0.02 . 2 . . . A 41 ARG HD3 . 19859 1 131 . 1 1 16 16 ARG HE H 1 7.278 0.02 . 1 . . . A 41 ARG HE . 19859 1 132 . 1 1 16 16 ARG CA C 13 59.171 0.3 . 1 . . . A 41 ARG CA . 19859 1 133 . 1 1 16 16 ARG CB C 13 29.998 0.3 . 1 . . . A 41 ARG CB . 19859 1 134 . 1 1 16 16 ARG N N 15 118.876 0.3 . 1 . . . A 41 ARG N . 19859 1 135 . 1 1 17 17 VAL H H 1 8.117 0.02 . 1 . . . A 42 VAL H . 19859 1 136 . 1 1 17 17 VAL HA H 1 3.793 0.02 . 1 . . . A 42 VAL HA . 19859 1 137 . 1 1 17 17 VAL HB H 1 2.178 0.02 . 1 . . . A 42 VAL HB . 19859 1 138 . 1 1 17 17 VAL HG11 H 1 1.062 0.02 . 2 . . . A 42 VAL HG11 . 19859 1 139 . 1 1 17 17 VAL HG12 H 1 1.062 0.02 . 2 . . . A 42 VAL HG12 . 19859 1 140 . 1 1 17 17 VAL HG13 H 1 1.062 0.02 . 2 . . . A 42 VAL HG13 . 19859 1 141 . 1 1 17 17 VAL HG21 H 1 0.909 0.02 . 2 . . . A 42 VAL HG21 . 19859 1 142 . 1 1 17 17 VAL HG22 H 1 0.909 0.02 . 2 . . . A 42 VAL HG22 . 19859 1 143 . 1 1 17 17 VAL HG23 H 1 0.909 0.02 . 2 . . . A 42 VAL HG23 . 19859 1 144 . 1 1 17 17 VAL CA C 13 65.612 0.3 . 1 . . . A 42 VAL CA . 19859 1 145 . 1 1 17 17 VAL CB C 13 31.999 0.3 . 1 . . . A 42 VAL CB . 19859 1 146 . 1 1 18 18 PHE H H 1 8.361 0.02 . 1 . . . A 43 PHE H . 19859 1 147 . 1 1 18 18 PHE HA H 1 4.352 0.02 . 1 . . . A 43 PHE HA . 19859 1 148 . 1 1 18 18 PHE HB2 H 1 3.295 0.02 . 2 . . . A 43 PHE HB2 . 19859 1 149 . 1 1 18 18 PHE HB3 H 1 3.238 0.02 . 2 . . . A 43 PHE HB3 . 19859 1 150 . 1 1 18 18 PHE HD1 H 1 7.268 0.02 . 1 . . . A 43 PHE HD1 . 19859 1 151 . 1 1 18 18 PHE HD2 H 1 7.268 0.02 . 1 . . . A 43 PHE HD2 . 19859 1 152 . 1 1 18 18 PHE HE1 H 1 7.332 0.02 . 1 . . . A 43 PHE HE1 . 19859 1 153 . 1 1 18 18 PHE HE2 H 1 7.332 0.02 . 1 . . . A 43 PHE HE2 . 19859 1 154 . 1 1 18 18 PHE CA C 13 60.722 0.3 . 1 . . . A 43 PHE CA . 19859 1 155 . 1 1 18 18 PHE CB C 13 38.916 0.3 . 1 . . . A 43 PHE CB . 19859 1 156 . 1 1 19 19 LYS H H 1 8.369 0.02 . 1 . . . A 44 LYS H . 19859 1 157 . 1 1 19 19 LYS HA H 1 4.192 0.02 . 1 . . . A 44 LYS HA . 19859 1 158 . 1 1 19 19 LYS HB2 H 1 2.003 0.02 . 2 . . . A 44 LYS HB2 . 19859 1 159 . 1 1 19 19 LYS HG2 H 1 1.816 0.02 . 2 . . . A 44 LYS HG2 . 19859 1 160 . 1 1 19 19 LYS HG3 H 1 1.656 0.02 . 2 . . . A 44 LYS HG3 . 19859 1 161 . 1 1 19 19 LYS HD2 H 1 1.620 0.02 . 2 . . . A 44 LYS HD2 . 19859 1 162 . 1 1 19 19 LYS HE2 H 1 3.039 0.02 . 2 . . . A 44 LYS HE2 . 19859 1 163 . 1 1 19 19 LYS CA C 13 58.092 0.3 . 1 . . . A 44 LYS CA . 19859 1 164 . 1 1 19 19 LYS N N 15 119.689 0.3 . 1 . . . A 44 LYS N . 19859 1 165 . 1 1 20 20 ALA H H 1 8.306 0.02 . 1 . . . A 45 ALA H . 19859 1 166 . 1 1 20 20 ALA HA H 1 4.214 0.02 . 1 . . . A 45 ALA HA . 19859 1 167 . 1 1 20 20 ALA HB1 H 1 1.562 0.02 . 1 . . . A 45 ALA HB1 . 19859 1 168 . 1 1 20 20 ALA HB2 H 1 1.562 0.02 . 1 . . . A 45 ALA HB2 . 19859 1 169 . 1 1 20 20 ALA HB3 H 1 1.562 0.02 . 1 . . . A 45 ALA HB3 . 19859 1 170 . 1 1 20 20 ALA CA C 13 54.508 0.3 . 1 . . . A 45 ALA CA . 19859 1 171 . 1 1 20 20 ALA CB C 13 18.043 0.3 . 1 . . . A 45 ALA CB . 19859 1 172 . 1 1 20 20 ALA N N 15 121.950 0.3 . 1 . . . A 45 ALA N . 19859 1 173 . 1 1 21 21 SER H H 1 8.118 0.02 . 1 . . . A 46 SER H . 19859 1 174 . 1 1 21 21 SER HA H 1 4.308 0.02 . 1 . . . A 46 SER HA . 19859 1 175 . 1 1 21 21 SER HB2 H 1 4.066 0.02 . 2 . . . A 46 SER HB2 . 19859 1 176 . 1 1 21 21 SER HB3 H 1 3.947 0.02 . 2 . . . A 46 SER HB3 . 19859 1 177 . 1 1 21 21 SER CA C 13 60.546 0.3 . 1 . . . A 46 SER CA . 19859 1 178 . 1 1 21 21 SER CB C 13 63.181 0.3 . 1 . . . A 46 SER CB . 19859 1 179 . 1 1 22 22 GLU H H 1 8.028 0.02 . 1 . . . A 47 GLU H . 19859 1 180 . 1 1 22 22 GLU HA H 1 4.066 0.02 . 1 . . . A 47 GLU HA . 19859 1 181 . 1 1 22 22 GLU HB2 H 1 2.115 0.02 . 2 . . . A 47 GLU HB2 . 19859 1 182 . 1 1 22 22 GLU HG2 H 1 2.379 0.02 . 2 . . . A 47 GLU HG2 . 19859 1 183 . 1 1 22 22 GLU HG3 H 1 2.266 0.02 . 2 . . . A 47 GLU HG3 . 19859 1 184 . 1 1 22 22 GLU CA C 13 58.571 0.3 . 1 . . . A 47 GLU CA . 19859 1 185 . 1 1 22 22 GLU CB C 13 29.675 0.3 . 1 . . . A 47 GLU CB . 19859 1 186 . 1 1 22 22 GLU N N 15 121.720 0.3 . 1 . . . A 47 GLU N . 19859 1 187 . 1 1 23 23 LYS H H 1 7.791 0.02 . 1 . . . A 48 LYS H . 19859 1 188 . 1 1 23 23 LYS HA H 1 4.263 0.02 . 1 . . . A 48 LYS HA . 19859 1 189 . 1 1 23 23 LYS HB2 H 1 1.929 0.02 . 2 . . . A 48 LYS HB2 . 19859 1 190 . 1 1 23 23 LYS HE2 H 1 3.033 0.02 . 2 . . . A 48 LYS HE2 . 19859 1 191 . 1 1 23 23 LYS CA C 13 57.335 0.3 . 1 . . . A 48 LYS CA . 19859 1 192 . 1 1 23 23 LYS CB C 13 32.549 0.3 . 1 . . . A 48 LYS CB . 19859 1 193 . 1 1 23 23 LYS N N 15 117.349 0.3 . 1 . . . A 48 LYS N . 19859 1 194 . 1 1 24 24 ALA H H 1 7.807 0.02 . 1 . . . A 49 ALA H . 19859 1 195 . 1 1 24 24 ALA HA H 1 4.405 0.02 . 1 . . . A 49 ALA HA . 19859 1 196 . 1 1 24 24 ALA HB1 H 1 1.490 0.02 . 1 . . . A 49 ALA HB1 . 19859 1 197 . 1 1 24 24 ALA HB2 H 1 1.490 0.02 . 1 . . . A 49 ALA HB2 . 19859 1 198 . 1 1 24 24 ALA HB3 H 1 1.490 0.02 . 1 . . . A 49 ALA HB3 . 19859 1 199 . 1 1 24 24 ALA CA C 13 52.635 0.3 . 1 . . . A 49 ALA CA . 19859 1 200 . 1 1 24 24 ALA CB C 13 18.796 0.3 . 1 . . . A 49 ALA CB . 19859 1 201 . 1 1 24 24 ALA N N 15 120.142 0.3 . 1 . . . A 49 ALA N . 19859 1 202 . 1 1 25 25 LEU H H 1 7.830 0.02 . 1 . . . A 50 LEU H . 19859 1 203 . 1 1 25 25 LEU HA H 1 4.343 0.02 . 1 . . . A 50 LEU HA . 19859 1 204 . 1 1 25 25 LEU HB2 H 1 1.823 0.02 . 2 . . . A 50 LEU HB2 . 19859 1 205 . 1 1 25 25 LEU HB3 H 1 1.740 0.02 . 2 . . . A 50 LEU HB3 . 19859 1 206 . 1 1 25 25 LEU HD11 H 1 0.978 0.02 . 2 . . . A 50 LEU HD11 . 19859 1 207 . 1 1 25 25 LEU HD12 H 1 0.978 0.02 . 2 . . . A 50 LEU HD12 . 19859 1 208 . 1 1 25 25 LEU HD13 H 1 0.978 0.02 . 2 . . . A 50 LEU HD13 . 19859 1 209 . 1 1 25 25 LEU HD21 H 1 0.941 0.02 . 2 . . . A 50 LEU HD21 . 19859 1 210 . 1 1 25 25 LEU HD22 H 1 0.941 0.02 . 2 . . . A 50 LEU HD22 . 19859 1 211 . 1 1 25 25 LEU HD23 H 1 0.941 0.02 . 2 . . . A 50 LEU HD23 . 19859 1 212 . 1 1 25 25 LEU CA C 13 58.666 0.3 . 1 . . . A 50 LEU CA . 19859 1 213 . 1 1 25 25 LEU CB C 13 40.193 0.3 . 1 . . . A 50 LEU CB . 19859 1 214 . 1 1 25 25 LEU N N 15 119.907 0.3 . 1 . . . A 50 LEU N . 19859 1 215 . 1 1 26 26 PRO HA H 1 4.301 0.02 . 1 . . . A 51 PRO HA . 19859 1 216 . 1 1 26 26 PRO HB2 H 1 2.353 0.02 . 2 . . . A 51 PRO HB2 . 19859 1 217 . 1 1 26 26 PRO HB3 H 1 1.842 0.02 . 2 . . . A 51 PRO HB3 . 19859 1 218 . 1 1 26 26 PRO HG2 H 1 2.140 0.02 . 2 . . . A 51 PRO HG2 . 19859 1 219 . 1 1 26 26 PRO HG3 H 1 2.010 0.02 . 2 . . . A 51 PRO HG3 . 19859 1 220 . 1 1 26 26 PRO HD2 H 1 3.766 0.02 . 2 . . . A 51 PRO HD2 . 19859 1 221 . 1 1 26 26 PRO HD3 H 1 3.695 0.02 . 2 . . . A 51 PRO HD3 . 19859 1 222 . 1 1 26 26 PRO CA C 13 65.614 0.3 . 1 . . . A 51 PRO CA . 19859 1 223 . 1 1 26 26 PRO CB C 13 31.216 0.3 . 1 . . . A 51 PRO CB . 19859 1 224 . 1 1 27 27 VAL H H 1 7.422 0.02 . 1 . . . A 52 VAL H . 19859 1 225 . 1 1 27 27 VAL HA H 1 3.828 0.02 . 1 . . . A 52 VAL HA . 19859 1 226 . 1 1 27 27 VAL HB H 1 2.353 0.02 . 1 . . . A 52 VAL HB . 19859 1 227 . 1 1 27 27 VAL HG11 H 1 1.066 0.02 . 2 . . . A 52 VAL HG11 . 19859 1 228 . 1 1 27 27 VAL HG12 H 1 1.066 0.02 . 2 . . . A 52 VAL HG12 . 19859 1 229 . 1 1 27 27 VAL HG13 H 1 1.066 0.02 . 2 . . . A 52 VAL HG13 . 19859 1 230 . 1 1 27 27 VAL HG21 H 1 1.006 0.02 . 2 . . . A 52 VAL HG21 . 19859 1 231 . 1 1 27 27 VAL HG22 H 1 1.006 0.02 . 2 . . . A 52 VAL HG22 . 19859 1 232 . 1 1 27 27 VAL HG23 H 1 1.006 0.02 . 2 . . . A 52 VAL HG23 . 19859 1 233 . 1 1 27 27 VAL CA C 13 65.316 0.3 . 1 . . . A 52 VAL CA . 19859 1 234 . 1 1 27 27 VAL CB C 13 32.030 0.3 . 1 . . . A 52 VAL CB . 19859 1 235 . 1 1 27 27 VAL N N 15 117.297 0.3 . 1 . . . A 52 VAL N . 19859 1 236 . 1 1 28 28 VAL H H 1 7.798 0.02 . 1 . . . A 53 VAL H . 19859 1 237 . 1 1 28 28 VAL HA H 1 3.714 0.02 . 1 . . . A 53 VAL HA . 19859 1 238 . 1 1 28 28 VAL HB H 1 2.240 0.02 . 1 . . . A 53 VAL HB . 19859 1 239 . 1 1 28 28 VAL HG11 H 1 1.060 0.02 . 2 . . . A 53 VAL HG11 . 19859 1 240 . 1 1 28 28 VAL HG12 H 1 1.060 0.02 . 2 . . . A 53 VAL HG12 . 19859 1 241 . 1 1 28 28 VAL HG13 H 1 1.060 0.02 . 2 . . . A 53 VAL HG13 . 19859 1 242 . 1 1 28 28 VAL HG21 H 1 0.980 0.02 . 2 . . . A 53 VAL HG21 . 19859 1 243 . 1 1 28 28 VAL HG22 H 1 0.980 0.02 . 2 . . . A 53 VAL HG22 . 19859 1 244 . 1 1 28 28 VAL HG23 H 1 0.980 0.02 . 2 . . . A 53 VAL HG23 . 19859 1 245 . 1 1 28 28 VAL CA C 13 66.044 0.3 . 1 . . . A 53 VAL CA . 19859 1 246 . 1 1 28 28 VAL CB C 13 32.077 0.3 . 1 . . . A 53 VAL CB . 19859 1 247 . 1 1 28 28 VAL N N 15 119.267 0.3 . 1 . . . A 53 VAL N . 19859 1 248 . 1 1 29 29 VAL H H 1 8.360 0.02 . 1 . . . A 54 VAL H . 19859 1 249 . 1 1 29 29 VAL HA H 1 3.714 0.02 . 1 . . . A 54 VAL HA . 19859 1 250 . 1 1 29 29 VAL HB H 1 2.100 0.02 . 1 . . . A 54 VAL HB . 19859 1 251 . 1 1 29 29 VAL HG11 H 1 1.049 0.02 . 2 . . . A 54 VAL HG11 . 19859 1 252 . 1 1 29 29 VAL HG12 H 1 1.049 0.02 . 2 . . . A 54 VAL HG12 . 19859 1 253 . 1 1 29 29 VAL HG13 H 1 1.049 0.02 . 2 . . . A 54 VAL HG13 . 19859 1 254 . 1 1 29 29 VAL HG21 H 1 0.967 0.02 . 2 . . . A 54 VAL HG21 . 19859 1 255 . 1 1 29 29 VAL HG22 H 1 0.967 0.02 . 2 . . . A 54 VAL HG22 . 19859 1 256 . 1 1 29 29 VAL HG23 H 1 0.967 0.02 . 2 . . . A 54 VAL HG23 . 19859 1 257 . 1 1 29 29 VAL CA C 13 66.044 0.3 . 1 . . . A 54 VAL CA . 19859 1 258 . 1 1 29 29 VAL CB C 13 31.952 0.3 . 1 . . . A 54 VAL CB . 19859 1 259 . 1 1 30 30 GLY H H 1 7.761 0.02 . 1 . . . A 55 GLY H . 19859 1 260 . 1 1 30 30 GLY HA2 H 1 3.875 0.02 . 2 . . . A 55 GLY HA2 . 19859 1 261 . 1 1 30 30 GLY HA3 H 1 3.932 0.02 . 2 . . . A 55 GLY HA3 . 19859 1 262 . 1 1 30 30 GLY CA C 13 46.577 0.3 . 1 . . . A 55 GLY CA . 19859 1 263 . 1 1 30 30 GLY N N 15 106.780 0.3 . 1 . . . A 55 GLY N . 19859 1 264 . 1 1 31 31 ILE H H 1 8.180 0.02 . 1 . . . A 56 ILE H . 19859 1 265 . 1 1 31 31 ILE HA H 1 3.943 0.02 . 1 . . . A 56 ILE HA . 19859 1 266 . 1 1 31 31 ILE HB H 1 2.026 0.02 . 1 . . . A 56 ILE HB . 19859 1 267 . 1 1 31 31 ILE HG12 H 1 1.786 0.02 . 2 . . . A 56 ILE HG12 . 19859 1 268 . 1 1 31 31 ILE HG13 H 1 1.211 0.02 . 2 . . . A 56 ILE HG13 . 19859 1 269 . 1 1 31 31 ILE HG21 H 1 0.960 0.02 . 1 . . . A 56 ILE HG21 . 19859 1 270 . 1 1 31 31 ILE HG22 H 1 0.960 0.02 . 1 . . . A 56 ILE HG22 . 19859 1 271 . 1 1 31 31 ILE HG23 H 1 0.960 0.02 . 1 . . . A 56 ILE HG23 . 19859 1 272 . 1 1 31 31 ILE HD11 H 1 0.880 0.02 . 1 . . . A 56 ILE HD11 . 19859 1 273 . 1 1 31 31 ILE HD12 H 1 0.880 0.02 . 1 . . . A 56 ILE HD12 . 19859 1 274 . 1 1 31 31 ILE HD13 H 1 0.880 0.02 . 1 . . . A 56 ILE HD13 . 19859 1 275 . 1 1 31 31 ILE CB C 13 38.235 0.3 . 1 . . . A 56 ILE CB . 19859 1 276 . 1 1 32 32 LYS H H 1 8.213 0.02 . 1 . . . A 57 LYS H . 19859 1 277 . 1 1 32 32 LYS HA H 1 4.200 0.02 . 1 . . . A 57 LYS HA . 19859 1 278 . 1 1 32 32 LYS HB2 H 1 1.999 0.02 . 2 . . . A 57 LYS HB2 . 19859 1 279 . 1 1 32 32 LYS HB3 H 1 1.929 0.02 . 2 . . . A 57 LYS HB3 . 19859 1 280 . 1 1 32 32 LYS HG2 H 1 1.637 0.02 . 2 . . . A 57 LYS HG2 . 19859 1 281 . 1 1 32 32 LYS HG3 H 1 1.577 0.02 . 2 . . . A 57 LYS HG3 . 19859 1 282 . 1 1 32 32 LYS HD2 H 1 1.726 0.02 . 2 . . . A 57 LYS HD2 . 19859 1 283 . 1 1 32 32 LYS HE2 H 1 3.031 0.02 . 2 . . . A 57 LYS HE2 . 19859 1 284 . 1 1 32 32 LYS HE3 H 1 2.972 0.02 . 2 . . . A 57 LYS HE3 . 19859 1 285 . 1 1 32 32 LYS CA C 13 57.864 0.3 . 1 . . . A 57 LYS CA . 19859 1 286 . 1 1 32 32 LYS CB C 13 32.033 0.3 . 1 . . . A 57 LYS CB . 19859 1 287 . 1 1 32 32 LYS N N 15 120.181 0.3 . 1 . . . A 57 LYS N . 19859 1 288 . 1 1 33 33 ALA H H 1 8.259 0.02 . 1 . . . A 58 ALA H . 19859 1 289 . 1 1 33 33 ALA HA H 1 4.262 0.02 . 1 . . . A 58 ALA HA . 19859 1 290 . 1 1 33 33 ALA HB1 H 1 1.539 0.02 . 1 . . . A 58 ALA HB1 . 19859 1 291 . 1 1 33 33 ALA HB2 H 1 1.539 0.02 . 1 . . . A 58 ALA HB2 . 19859 1 292 . 1 1 33 33 ALA HB3 H 1 1.539 0.02 . 1 . . . A 58 ALA HB3 . 19859 1 293 . 1 1 33 33 ALA CA C 13 53.751 0.3 . 1 . . . A 58 ALA CA . 19859 1 294 . 1 1 33 33 ALA CB C 13 18.539 0.3 . 1 . . . A 58 ALA CB . 19859 1 295 . 1 1 33 33 ALA N N 15 121.446 0.3 . 1 . . . A 58 ALA N . 19859 1 296 . 1 1 34 34 ILE H H 1 7.711 0.02 . 1 . . . A 59 ILE H . 19859 1 297 . 1 1 34 34 ILE HA H 1 4.144 0.02 . 1 . . . A 59 ILE HA . 19859 1 298 . 1 1 34 34 ILE HB H 1 2.073 0.02 . 1 . . . A 59 ILE HB . 19859 1 299 . 1 1 34 34 ILE HG12 H 1 1.347 0.02 . 2 . . . A 59 ILE HG12 . 19859 1 300 . 1 1 34 34 ILE HG13 H 1 1.699 0.02 . 2 . . . A 59 ILE HG13 . 19859 1 301 . 1 1 34 34 ILE HG21 H 1 1.002 0.02 . 1 . . . A 59 ILE HG21 . 19859 1 302 . 1 1 34 34 ILE HG22 H 1 1.002 0.02 . 1 . . . A 59 ILE HG22 . 19859 1 303 . 1 1 34 34 ILE HG23 H 1 1.002 0.02 . 1 . . . A 59 ILE HG23 . 19859 1 304 . 1 1 34 34 ILE HD11 H 1 0.940 0.02 . 1 . . . A 59 ILE HD11 . 19859 1 305 . 1 1 34 34 ILE HD12 H 1 0.940 0.02 . 1 . . . A 59 ILE HD12 . 19859 1 306 . 1 1 34 34 ILE HD13 H 1 0.940 0.02 . 1 . . . A 59 ILE HD13 . 19859 1 307 . 1 1 34 34 ILE CA C 13 62.549 0.3 . 1 . . . A 59 ILE CA . 19859 1 308 . 1 1 34 34 ILE CB C 13 38.403 0.3 . 1 . . . A 59 ILE CB . 19859 1 309 . 1 1 34 34 ILE N N 15 116.123 0.3 . 1 . . . A 59 ILE N . 19859 1 310 . 1 1 35 35 GLY H H 1 8.169 0.02 . 1 . . . A 60 GLY H . 19859 1 311 . 1 1 35 35 GLY HA2 H 1 3.959 0.02 . 2 . . . A 60 GLY HA2 . 19859 1 312 . 1 1 35 35 GLY HA3 H 1 4.055 0.02 . 2 . . . A 60 GLY HA3 . 19859 1 313 . 1 1 35 35 GLY CA C 13 45.577 0.3 . 1 . . . A 60 GLY CA . 19859 1 314 . 1 1 35 35 GLY N N 15 110.484 0.3 . 1 . . . A 60 GLY N . 19859 1 315 . 1 1 36 36 LYS H H 1 7.637 0.02 . 1 . . . A 61 LYS H . 19859 1 316 . 1 1 36 36 LYS HA H 1 4.288 0.02 . 1 . . . A 61 LYS HA . 19859 1 317 . 1 1 36 36 LYS HB2 H 1 1.951 0.02 . 2 . . . A 61 LYS HB2 . 19859 1 318 . 1 1 36 36 LYS HB3 H 1 1.815 0.02 . 2 . . . A 61 LYS HB3 . 19859 1 319 . 1 1 36 36 LYS HG2 H 1 1.727 0.02 . 2 . . . A 61 LYS HG2 . 19859 1 320 . 1 1 36 36 LYS HG3 H 1 1.453 0.02 . 2 . . . A 61 LYS HG3 . 19859 1 321 . 1 1 36 36 LYS HE2 H 1 3.055 0.02 . 2 . . . A 61 LYS HE2 . 19859 1 322 . 1 1 36 36 LYS CA C 13 57.055 0.3 . 1 . . . A 61 LYS CA . 19859 1 323 . 1 1 36 36 LYS CB C 13 33.647 0.3 . 1 . . . A 61 LYS CB . 19859 1 324 . 1 1 36 36 LYS N N 15 125.126 0.3 . 1 . . . A 61 LYS N . 19859 1 stop_ save_