################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6558 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 6558 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 HA2 H 1 3.904 0.0 . . . . . . . . . . 6558 1 2 . 1 1 2 2 SER H H 1 8.665 0.0 . . . . . . . . . . 6558 1 3 . 1 1 2 2 SER N N 15 115.890 0.0 . . . . . . . . . . 6558 1 4 . 1 1 2 2 SER HA H 1 4.507 0.0 . . . . . . . . . . 6558 1 5 . 1 1 2 2 SER HB2 H 1 3.858 0.0 . . . . . . . . . . 6558 1 6 . 1 1 3 3 ARG HE H 1 7.164 0.0 . . . . . . . . . . 6558 1 7 . 1 1 3 3 ARG H H 1 8.531 0.0 . . . . . . . . . . 6558 1 8 . 1 1 3 3 ARG N N 15 123.495 0.0 . . . . . . . . . . 6558 1 9 . 1 1 3 3 ARG NE N 15 134.337 0.0 . . . . . . . . . . 6558 1 10 . 1 1 3 3 ARG HA H 1 4.343 0.0 . . . . . . . . . . 6558 1 11 . 1 1 3 3 ARG HB2 H 1 1.839 0.0 . . . . . . . . . . 6558 1 12 . 1 1 3 3 ARG HB3 H 1 1.772 0.0 . . . . . . . . . . 6558 1 13 . 1 1 3 3 ARG HD2 H 1 3.191 0.0 . . . . . . . . . . 6558 1 14 . 1 1 3 3 ARG HG2 H 1 1.630 0.0 . . . . . . . . . . 6558 1 15 . 1 1 4 4 ARG HE H 1 7.164 0.0 . . . . . . . . . . 6558 1 16 . 1 1 4 4 ARG H H 1 8.432 0.0 . . . . . . . . . . 6558 1 17 . 1 1 4 4 ARG N N 15 123.215 0.0 . . . . . . . . . . 6558 1 18 . 1 1 4 4 ARG NE N 15 134.337 0.0 . . . . . . . . . . 6558 1 19 . 1 1 4 4 ARG HA H 1 4.309 0.0 . . . . . . . . . . 6558 1 20 . 1 1 4 4 ARG HB2 H 1 1.829 0.0 . . . . . . . . . . 6558 1 21 . 1 1 4 4 ARG HB3 H 1 1.749 0.0 . . . . . . . . . . 6558 1 22 . 1 1 4 4 ARG HD2 H 1 3.187 0.0 . . . . . . . . . . 6558 1 23 . 1 1 4 4 ARG HG2 H 1 1.631 0.0 . . . . . . . . . . 6558 1 24 . 1 1 5 5 ALA H H 1 8.392 0.0 . . . . . . . . . . 6558 1 25 . 1 1 5 5 ALA N N 15 125.754 0.0 . . . . . . . . . . 6558 1 26 . 1 1 5 5 ALA HA H 1 4.316 0.0 . . . . . . . . . . 6558 1 27 . 1 1 5 5 ALA HB1 H 1 1.388 0.0 . . . . . . . . . . 6558 1 28 . 1 1 5 5 ALA HB2 H 1 1.388 0.0 . . . . . . . . . . 6558 1 29 . 1 1 5 5 ALA HB3 H 1 1.388 0.0 . . . . . . . . . . 6558 1 30 . 1 1 6 6 SER H H 1 8.330 0.0 . . . . . . . . . . 6558 1 31 . 1 1 6 6 SER N N 15 115.641 0.0 . . . . . . . . . . 6558 1 32 . 1 1 6 6 SER HA H 1 4.463 0.0 . . . . . . . . . . 6558 1 33 . 1 1 6 6 SER HB2 H 1 3.865 0.0 . . . . . . . . . . 6558 1 34 . 1 1 7 7 VAL H H 1 8.203 0.0 . . . . . . . . . . 6558 1 35 . 1 1 7 7 VAL N N 15 121.791 0.0 . . . . . . . . . . 6558 1 36 . 1 1 7 7 VAL HA H 1 4.154 0.0 . . . . . . . . . . 6558 1 37 . 1 1 7 7 VAL HB H 1 2.103 0.0 . . . . . . . . . . 6558 1 38 . 1 1 7 7 VAL HG11 H 1 0.940 0.0 . . . . . . . . . . 6558 1 39 . 1 1 7 7 VAL HG12 H 1 0.940 0.0 . . . . . . . . . . 6558 1 40 . 1 1 7 7 VAL HG13 H 1 0.940 0.0 . . . . . . . . . . 6558 1 41 . 1 1 8 8 GLY H H 1 8.477 0.0 . . . . . . . . . . 6558 1 42 . 1 1 8 8 GLY N N 15 112.501 0.0 . . . . . . . . . . 6558 1 43 . 1 1 8 8 GLY HA2 H 1 3.988 0.0 . . . . . . . . . . 6558 1 44 . 1 1 9 9 SER H H 1 8.214 0.0 . . . . . . . . . . 6558 1 45 . 1 1 9 9 SER N N 15 115.866 0.0 . . . . . . . . . . 6558 1 46 . 1 1 9 9 SER HA H 1 4.458 0.0 . . . . . . . . . . 6558 1 47 . 1 1 9 9 SER HB2 H 1 3.867 0.0 . . . . . . . . . . 6558 1 48 . 1 1 10 10 ALA H H 1 8.408 0.0 . . . . . . . . . . 6558 1 49 . 1 1 10 10 ALA N N 15 126.042 0.0 . . . . . . . . . . 6558 1 50 . 1 1 10 10 ALA HA H 1 4.323 0.0 . . . . . . . . . . 6558 1 51 . 1 1 10 10 ALA HB1 H 1 1.400 0.0 . . . . . . . . . . 6558 1 52 . 1 1 10 10 ALA HB2 H 1 1.400 0.0 . . . . . . . . . . 6558 1 53 . 1 1 10 10 ALA HB3 H 1 1.400 0.0 . . . . . . . . . . 6558 1 54 . 1 1 11 11 LYS H H 1 8.245 0.0 . . . . . . . . . . 6558 1 55 . 1 1 11 11 LYS N N 15 120.067 0.0 . . . . . . . . . . 6558 1 56 . 1 1 11 11 LYS HA H 1 4.311 0.0 . . . . . . . . . . 6558 1 57 . 1 1 11 11 LYS HB2 H 1 1.847 0.0 . . . . . . . . . . 6558 1 58 . 1 1 11 11 LYS HB3 H 1 1.773 0.0 . . . . . . . . . . 6558 1 59 . 1 1 11 11 LYS HD2 H 1 1.666 0.0 . . . . . . . . . . 6558 1 60 . 1 1 11 11 LYS HE2 H 1 2.989 0.0 . . . . . . . . . . 6558 1 61 . 1 1 11 11 LYS HG2 H 1 1.442 0.0 . . . . . . . . . . 6558 1 62 . 1 1 12 12 SER H H 1 8.222 0.0 . . . . . . . . . . 6558 1 63 . 1 1 12 12 SER N N 15 115.917 0.0 . . . . . . . . . . 6558 1 64 . 1 1 12 12 SER HA H 1 4.507 0.0 . . . . . . . . . . 6558 1 65 . 1 1 12 12 SER HB2 H 1 4.014 0.0 . . . . . . . . . . 6558 1 66 . 1 1 12 12 SER HB3 H 1 3.888 0.0 . . . . . . . . . . 6558 1 67 . 1 1 13 13 MET H H 1 8.521 0.0 . . . . . . . . . . 6558 1 68 . 1 1 13 13 MET N N 15 122.955 0.0 . . . . . . . . . . 6558 1 69 . 1 1 13 13 MET HA H 1 4.505 0.0 . . . . . . . . . . 6558 1 70 . 1 1 13 13 MET HB2 H 1 2.021 0.0 . . . . . . . . . . 6558 1 71 . 1 1 13 13 MET HB3 H 1 1.823 0.0 . . . . . . . . . . 6558 1 72 . 1 1 13 13 MET HG2 H 1 2.509 0.0 . . . . . . . . . . 6558 1 73 . 1 1 13 13 MET HG3 H 1 2.360 0.0 . . . . . . . . . . 6558 1 74 . 1 1 13 13 MET HE1 H 1 1.998 0.0 . . . . . . . . . . 6558 1 75 . 1 1 13 13 MET HE2 H 1 1.998 0.0 . . . . . . . . . . 6558 1 76 . 1 1 13 13 MET HE3 H 1 1.998 0.0 . . . . . . . . . . 6558 1 77 . 1 1 14 14 TRP HE1 H 1 10.334 0.0 . . . . . . . . . . 6558 1 78 . 1 1 14 14 TRP H H 1 8.130 0.0 . . . . . . . . . . 6558 1 79 . 1 1 14 14 TRP N N 15 119.242 0.0 . . . . . . . . . . 6558 1 80 . 1 1 14 14 TRP NE1 N 15 129.811 0.0 . . . . . . . . . . 6558 1 81 . 1 1 14 14 TRP HA H 1 5.178 0.0 . . . . . . . . . . 6558 1 82 . 1 1 14 14 TRP HB2 H 1 3.148 0.0 . . . . . . . . . . 6558 1 83 . 1 1 14 14 TRP HB3 H 1 3.044 0.0 . . . . . . . . . . 6558 1 84 . 1 1 14 14 TRP HD1 H 1 7.319 0.0 . . . . . . . . . . 6558 1 85 . 1 1 14 14 TRP HE3 H 1 7.323 0.0 . . . . . . . . . . 6558 1 86 . 1 1 14 14 TRP HH2 H 1 7.023 0.0 . . . . . . . . . . 6558 1 87 . 1 1 14 14 TRP HZ2 H 1 7.479 0.0 . . . . . . . . . . 6558 1 88 . 1 1 14 14 TRP HZ3 H 1 6.951 0.0 . . . . . . . . . . 6558 1 89 . 1 1 15 15 THR H H 1 9.423 0.0 . . . . . . . . . . 6558 1 90 . 1 1 15 15 THR N N 15 115.919 0.0 . . . . . . . . . . 6558 1 91 . 1 1 15 15 THR HA H 1 4.800 0.0 . . . . . . . . . . 6558 1 92 . 1 1 15 15 THR HB H 1 4.206 0.0 . . . . . . . . . . 6558 1 93 . 1 1 15 15 THR HG21 H 1 1.279 0.0 . . . . . . . . . . 6558 1 94 . 1 1 15 15 THR HG22 H 1 1.279 0.0 . . . . . . . . . . 6558 1 95 . 1 1 15 15 THR HG23 H 1 1.279 0.0 . . . . . . . . . . 6558 1 96 . 1 1 16 16 GLU H H 1 8.676 0.0 . . . . . . . . . . 6558 1 97 . 1 1 16 16 GLU N N 15 124.258 0.0 . . . . . . . . . . 6558 1 98 . 1 1 16 16 GLU HA H 1 4.487 0.0 . . . . . . . . . . 6558 1 99 . 1 1 16 16 GLU HB2 H 1 1.801 0.0 . . . . . . . . . . 6558 1 100 . 1 1 16 16 GLU HG2 H 1 1.987 0.0 . . . . . . . . . . 6558 1 101 . 1 1 17 17 HIS H H 1 8.588 0.0 . . . . . . . . . . 6558 1 102 . 1 1 17 17 HIS N N 15 122.287 0.0 . . . . . . . . . . 6558 1 103 . 1 1 17 17 HIS HA H 1 4.500 0.0 . . . . . . . . . . 6558 1 104 . 1 1 17 17 HIS HB2 H 1 2.614 0.0 . . . . . . . . . . 6558 1 105 . 1 1 17 17 HIS HB3 H 1 1.276 0.0 . . . . . . . . . . 6558 1 106 . 1 1 17 17 HIS HD2 H 1 6.713 0.0 . . . . . . . . . . 6558 1 107 . 1 1 17 17 HIS HE1 H 1 8.381 0.0 . . . . . . . . . . 6558 1 108 . 1 1 18 18 LYS H H 1 8.325 0.0 . . . . . . . . . . 6558 1 109 . 1 1 18 18 LYS N N 15 119.459 0.0 . . . . . . . . . . 6558 1 110 . 1 1 18 18 LYS HA H 1 5.158 0.0 . . . . . . . . . . 6558 1 111 . 1 1 18 18 LYS HB2 H 1 1.649 0.0 . . . . . . . . . . 6558 1 112 . 1 1 18 18 LYS HD2 H 1 1.523 0.0 . . . . . . . . . . 6558 1 113 . 1 1 18 18 LYS HE2 H 1 2.904 0.0 . . . . . . . . . . 6558 1 114 . 1 1 18 18 LYS HG2 H 1 1.350 0.0 . . . . . . . . . . 6558 1 115 . 1 1 19 19 SER H H 1 9.379 0.0 . . . . . . . . . . 6558 1 116 . 1 1 19 19 SER N N 15 121.169 0.0 . . . . . . . . . . 6558 1 117 . 1 1 19 19 SER HB2 H 1 4.459 0.0 . . . . . . . . . . 6558 1 118 . 1 1 19 19 SER HB3 H 1 4.139 0.0 . . . . . . . . . . 6558 1 119 . 1 1 20 20 PRO HA H 1 4.338 0.0 . . . . . . . . . . 6558 1 120 . 1 1 20 20 PRO HB2 H 1 2.337 0.0 . . . . . . . . . . 6558 1 121 . 1 1 20 20 PRO HB3 H 1 1.736 0.0 . . . . . . . . . . 6558 1 122 . 1 1 20 20 PRO HD2 H 1 3.635 0.0 . . . . . . . . . . 6558 1 123 . 1 1 20 20 PRO HD3 H 1 3.556 0.0 . . . . . . . . . . 6558 1 124 . 1 1 20 20 PRO HG2 H 1 1.868 0.0 . . . . . . . . . . 6558 1 125 . 1 1 21 21 ASP H H 1 7.850 0.0 . . . . . . . . . . 6558 1 126 . 1 1 21 21 ASP N N 15 112.503 0.0 . . . . . . . . . . 6558 1 127 . 1 1 21 21 ASP HA H 1 4.630 0.0 . . . . . . . . . . 6558 1 128 . 1 1 21 21 ASP HB2 H 1 2.947 0.0 . . . . . . . . . . 6558 1 129 . 1 1 21 21 ASP HB3 H 1 2.702 0.0 . . . . . . . . . . 6558 1 130 . 1 1 22 22 GLY H H 1 8.343 0.0 . . . . . . . . . . 6558 1 131 . 1 1 22 22 GLY N N 15 108.448 0.0 . . . . . . . . . . 6558 1 132 . 1 1 22 22 GLY HA2 H 1 4.324 0.0 . . . . . . . . . . 6558 1 133 . 1 1 22 22 GLY HA3 H 1 3.634 0.0 . . . . . . . . . . 6558 1 134 . 1 1 23 23 ARG H H 1 7.752 0.0 . . . . . . . . . . 6558 1 135 . 1 1 23 23 ARG N N 15 121.318 0.0 . . . . . . . . . . 6558 1 136 . 1 1 23 23 ARG HA H 1 4.496 0.0 . . . . . . . . . . 6558 1 137 . 1 1 23 23 ARG HB2 H 1 2.010 0.0 . . . . . . . . . . 6558 1 138 . 1 1 23 23 ARG HD2 H 1 2.795 0.0 . . . . . . . . . . 6558 1 139 . 1 1 23 23 ARG HG2 H 1 1.653 0.0 . . . . . . . . . . 6558 1 140 . 1 1 23 23 ARG HG3 H 1 1.590 0.0 . . . . . . . . . . 6558 1 141 . 1 1 24 24 THR H H 1 8.769 0.0 . . . . . . . . . . 6558 1 142 . 1 1 24 24 THR N N 15 120.929 0.0 . . . . . . . . . . 6558 1 143 . 1 1 24 24 THR HA H 1 4.886 0.0 . . . . . . . . . . 6558 1 144 . 1 1 24 24 THR HB H 1 3.982 0.0 . . . . . . . . . . 6558 1 145 . 1 1 24 24 THR HG21 H 1 0.884 0.0 . . . . . . . . . . 6558 1 146 . 1 1 24 24 THR HG22 H 1 0.884 0.0 . . . . . . . . . . 6558 1 147 . 1 1 24 24 THR HG23 H 1 0.884 0.0 . . . . . . . . . . 6558 1 148 . 1 1 25 25 TYR H H 1 8.695 0.0 . . . . . . . . . . 6558 1 149 . 1 1 25 25 TYR N N 15 122.537 0.0 . . . . . . . . . . 6558 1 150 . 1 1 25 25 TYR HA H 1 4.824 0.0 . . . . . . . . . . 6558 1 151 . 1 1 25 25 TYR HB2 H 1 2.402 0.0 . . . . . . . . . . 6558 1 152 . 1 1 25 25 TYR HD1 H 1 6.750 0.0 . . . . . . . . . . 6558 1 153 . 1 1 25 25 TYR HE1 H 1 6.372 0.0 . . . . . . . . . . 6558 1 154 . 1 1 26 26 TYR H H 1 8.965 0.0 . . . . . . . . . . 6558 1 155 . 1 1 26 26 TYR N N 15 118.514 0.0 . . . . . . . . . . 6558 1 156 . 1 1 26 26 TYR HA H 1 5.291 0.0 . . . . . . . . . . 6558 1 157 . 1 1 26 26 TYR HB2 H 1 2.846 0.0 . . . . . . . . . . 6558 1 158 . 1 1 26 26 TYR HB3 H 1 2.671 0.0 . . . . . . . . . . 6558 1 159 . 1 1 26 26 TYR HD1 H 1 6.794 0.0 . . . . . . . . . . 6558 1 160 . 1 1 26 26 TYR HE1 H 1 6.668 0.0 . . . . . . . . . . 6558 1 161 . 1 1 27 27 TYR H H 1 9.402 0.0 . . . . . . . . . . 6558 1 162 . 1 1 27 27 TYR N N 15 123.917 0.0 . . . . . . . . . . 6558 1 163 . 1 1 27 27 TYR HA H 1 5.574 0.0 . . . . . . . . . . 6558 1 164 . 1 1 27 27 TYR HB2 H 1 2.678 0.0 . . . . . . . . . . 6558 1 165 . 1 1 27 27 TYR HD1 H 1 6.928 0.0 . . . . . . . . . . 6558 1 166 . 1 1 27 27 TYR HE1 H 1 6.590 0.0 . . . . . . . . . . 6558 1 167 . 1 1 28 28 ASN H H 1 8.205 0.0 . . . . . . . . . . 6558 1 168 . 1 1 28 28 ASN N N 15 130.256 0.0 . . . . . . . . . . 6558 1 169 . 1 1 28 28 ASN ND2 N 15 111.696 0.0 . . . . . . . . . . 6558 1 170 . 1 1 28 28 ASN HA H 1 4.418 0.0 . . . . . . . . . . 6558 1 171 . 1 1 28 28 ASN HB2 H 1 2.275 0.0 . . . . . . . . . . 6558 1 172 . 1 1 28 28 ASN HB3 H 1 0.101 0.0 . . . . . . . . . . 6558 1 173 . 1 1 28 28 ASN HD21 H 1 6.662 0.0 . . . . . . . . . . 6558 1 174 . 1 1 29 29 THR H H 1 8.354 0.0 . . . . . . . . . . 6558 1 175 . 1 1 29 29 THR N N 15 116.846 0.0 . . . . . . . . . . 6558 1 176 . 1 1 29 29 THR HA H 1 3.726 0.0 . . . . . . . . . . 6558 1 177 . 1 1 29 29 THR HB H 1 4.299 0.0 . . . . . . . . . . 6558 1 178 . 1 1 29 29 THR HG21 H 1 1.385 0.0 . . . . . . . . . . 6558 1 179 . 1 1 29 29 THR HG22 H 1 1.385 0.0 . . . . . . . . . . 6558 1 180 . 1 1 29 29 THR HG23 H 1 1.385 0.0 . . . . . . . . . . 6558 1 181 . 1 1 30 30 GLU H H 1 8.155 0.0 . . . . . . . . . . 6558 1 182 . 1 1 30 30 GLU N N 15 120.709 0.0 . . . . . . . . . . 6558 1 183 . 1 1 30 30 GLU HA H 1 4.277 0.0 . . . . . . . . . . 6558 1 184 . 1 1 30 30 GLU HB2 H 1 2.054 0.0 . . . . . . . . . . 6558 1 185 . 1 1 30 30 GLU HG2 H 1 2.284 0.0 . . . . . . . . . . 6558 1 186 . 1 1 30 30 GLU HG3 H 1 2.181 0.0 . . . . . . . . . . 6558 1 187 . 1 1 31 31 THR H H 1 7.775 0.0 . . . . . . . . . . 6558 1 188 . 1 1 31 31 THR N N 15 108.999 0.0 . . . . . . . . . . 6558 1 189 . 1 1 31 31 THR HA H 1 4.103 0.0 . . . . . . . . . . 6558 1 190 . 1 1 31 31 THR HB H 1 4.235 0.0 . . . . . . . . . . 6558 1 191 . 1 1 31 31 THR HG21 H 1 0.964 0.0 . . . . . . . . . . 6558 1 192 . 1 1 31 31 THR HG22 H 1 0.964 0.0 . . . . . . . . . . 6558 1 193 . 1 1 31 31 THR HG23 H 1 0.964 0.0 . . . . . . . . . . 6558 1 194 . 1 1 32 32 LYS H H 1 7.967 0.0 . . . . . . . . . . 6558 1 195 . 1 1 32 32 LYS N N 15 116.444 0.0 . . . . . . . . . . 6558 1 196 . 1 1 32 32 LYS HA H 1 3.627 0.0 . . . . . . . . . . 6558 1 197 . 1 1 32 32 LYS HB2 H 1 2.113 0.0 . . . . . . . . . . 6558 1 198 . 1 1 32 32 LYS HB3 H 1 2.046 0.0 . . . . . . . . . . 6558 1 199 . 1 1 32 32 LYS HD2 H 1 1.608 0.0 . . . . . . . . . . 6558 1 200 . 1 1 32 32 LYS HE2 H 1 2.972 0.0 . . . . . . . . . . 6558 1 201 . 1 1 32 32 LYS HG2 H 1 1.206 0.0 . . . . . . . . . . 6558 1 202 . 1 1 33 33 GLN HE21 H 1 7.579 0.0 . . . . . . . . . . 6558 1 203 . 1 1 33 33 GLN HE22 H 1 6.976 0.0 . . . . . . . . . . 6558 1 204 . 1 1 33 33 GLN H H 1 7.054 0.0 . . . . . . . . . . 6558 1 205 . 1 1 33 33 GLN N N 15 117.820 0.0 . . . . . . . . . . 6558 1 206 . 1 1 33 33 GLN NE2 N 15 113.009 0.0 . . . . . . . . . . 6558 1 207 . 1 1 33 33 GLN HA H 1 4.422 0.0 . . . . . . . . . . 6558 1 208 . 1 1 33 33 GLN HB2 H 1 2.074 0.0 . . . . . . . . . . 6558 1 209 . 1 1 33 33 GLN HB3 H 1 1.710 0.0 . . . . . . . . . . 6558 1 210 . 1 1 33 33 GLN HG2 H 1 2.337 0.0 . . . . . . . . . . 6558 1 211 . 1 1 34 34 SER H H 1 8.530 0.0 . . . . . . . . . . 6558 1 212 . 1 1 34 34 SER N N 15 116.284 0.0 . . . . . . . . . . 6558 1 213 . 1 1 34 34 SER HA H 1 6.033 0.0 . . . . . . . . . . 6558 1 214 . 1 1 34 34 SER HB2 H 1 3.677 0.0 . . . . . . . . . . 6558 1 215 . 1 1 34 34 SER HB3 H 1 3.677 0.0 . . . . . . . . . . 6558 1 216 . 1 1 35 35 THR H H 1 9.274 0.0 . . . . . . . . . . 6558 1 217 . 1 1 35 35 THR N N 15 117.321 0.0 . . . . . . . . . . 6558 1 218 . 1 1 35 35 THR HA H 1 4.767 0.0 . . . . . . . . . . 6558 1 219 . 1 1 35 35 THR HB H 1 4.244 0.0 . . . . . . . . . . 6558 1 220 . 1 1 35 35 THR HG21 H 1 1.076 0.0 . . . . . . . . . . 6558 1 221 . 1 1 35 35 THR HG22 H 1 1.076 0.0 . . . . . . . . . . 6558 1 222 . 1 1 35 35 THR HG23 H 1 1.076 0.0 . . . . . . . . . . 6558 1 223 . 1 1 36 36 TRP HE1 H 1 10.085 0.0 . . . . . . . . . . 6558 1 224 . 1 1 36 36 TRP H H 1 8.492 0.0 . . . . . . . . . . 6558 1 225 . 1 1 36 36 TRP N N 15 125.067 0.0 . . . . . . . . . . 6558 1 226 . 1 1 36 36 TRP NE1 N 15 128.922 0.0 . . . . . . . . . . 6558 1 227 . 1 1 36 36 TRP HA H 1 5.032 0.0 . . . . . . . . . . 6558 1 228 . 1 1 36 36 TRP HB2 H 1 3.659 0.0 . . . . . . . . . . 6558 1 229 . 1 1 36 36 TRP HB3 H 1 3.157 0.0 . . . . . . . . . . 6558 1 230 . 1 1 36 36 TRP HD1 H 1 7.375 0.0 . . . . . . . . . . 6558 1 231 . 1 1 36 36 TRP HE3 H 1 7.990 0.0 . . . . . . . . . . 6558 1 232 . 1 1 36 36 TRP HH2 H 1 7.096 0.0 . . . . . . . . . . 6558 1 233 . 1 1 36 36 TRP HZ2 H 1 7.318 0.0 . . . . . . . . . . 6558 1 234 . 1 1 36 36 TRP HZ3 H 1 6.947 0.0 . . . . . . . . . . 6558 1 235 . 1 1 37 37 GLU H H 1 8.130 0.0 . . . . . . . . . . 6558 1 236 . 1 1 37 37 GLU N N 15 119.824 0.0 . . . . . . . . . . 6558 1 237 . 1 1 37 37 GLU HA H 1 4.475 0.0 . . . . . . . . . . 6558 1 238 . 1 1 37 37 GLU HB2 H 1 1.893 0.0 . . . . . . . . . . 6558 1 239 . 1 1 37 37 GLU HB3 H 1 1.788 0.0 . . . . . . . . . . 6558 1 240 . 1 1 37 37 GLU HG2 H 1 2.281 0.0 . . . . . . . . . . 6558 1 241 . 1 1 38 38 LYS H H 1 8.229 0.0 . . . . . . . . . . 6558 1 242 . 1 1 38 38 LYS N N 15 125.774 0.0 . . . . . . . . . . 6558 1 243 . 1 1 38 38 LYS HA H 1 3.024 0.0 . . . . . . . . . . 6558 1 244 . 1 1 38 38 LYS HB2 H 1 1.378 0.0 . . . . . . . . . . 6558 1 245 . 1 1 38 38 LYS HB3 H 1 1.279 0.0 . . . . . . . . . . 6558 1 246 . 1 1 38 38 LYS HD2 H 1 1.477 0.0 . . . . . . . . . . 6558 1 247 . 1 1 38 38 LYS HE2 H 1 2.868 0.0 . . . . . . . . . . 6558 1 248 . 1 1 38 38 LYS HG2 H 1 1.031 0.0 . . . . . . . . . . 6558 1 249 . 1 1 38 38 LYS HG3 H 1 0.801 0.0 . . . . . . . . . . 6558 1 250 . 1 1 39 39 PRO HA H 1 3.973 0.0 . . . . . . . . . . 6558 1 251 . 1 1 39 39 PRO HB2 H 1 1.256 0.0 . . . . . . . . . . 6558 1 252 . 1 1 39 39 PRO HB3 H 1 1.196 0.0 . . . . . . . . . . 6558 1 253 . 1 1 39 39 PRO HD2 H 1 2.594 0.0 . . . . . . . . . . 6558 1 254 . 1 1 39 39 PRO HD3 H 1 2.314 0.0 . . . . . . . . . . 6558 1 255 . 1 1 39 39 PRO HG2 H 1 0.702 0.0 . . . . . . . . . . 6558 1 256 . 1 1 39 39 PRO HG3 H 1 0.379 0.0 . . . . . . . . . . 6558 1 257 . 1 1 40 40 ASP H H 1 8.199 0.0 . . . . . . . . . . 6558 1 258 . 1 1 40 40 ASP N N 15 120.257 0.0 . . . . . . . . . . 6558 1 259 . 1 1 40 40 ASP HA H 1 4.508 0.0 . . . . . . . . . . 6558 1 260 . 1 1 40 40 ASP HB2 H 1 2.701 0.0 . . . . . . . . . . 6558 1 261 . 1 1 40 40 ASP HB3 H 1 2.583 0.0 . . . . . . . . . . 6558 1 262 . 1 1 41 41 ASP H H 1 7.853 0.0 . . . . . . . . . . 6558 1 263 . 1 1 41 41 ASP N N 15 123.211 0.0 . . . . . . . . . . 6558 1 264 . 1 1 41 41 ASP HA H 1 4.406 0.0 . . . . . . . . . . 6558 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6558 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6558 2 . . 2 $sample_2 . 6558 2 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 CA C 13 43.241 0.0 . . . . . . . . . . 6558 2 2 . 1 1 1 1 GLY HA2 H 1 3.886 0.0 . . . . . . . . . . 6558 2 3 . 1 1 2 2 SER CA C 13 58.302 0.0 . . . . . . . . . . 6558 2 4 . 1 1 2 2 SER CB C 13 64.000 0.0 . . . . . . . . . . 6558 2 5 . 1 1 2 2 SER HA H 1 4.511 0.0 . . . . . . . . . . 6558 2 6 . 1 1 2 2 SER HB2 H 1 3.864 0.0 . . . . . . . . . . 6558 2 7 . 1 1 3 3 ARG CA C 13 56.418 0.0 . . . . . . . . . . 6558 2 8 . 1 1 3 3 ARG CB C 13 30.831 0.0 . . . . . . . . . . 6558 2 9 . 1 1 3 3 ARG CD C 13 43.381 0.0 . . . . . . . . . . 6558 2 10 . 1 1 3 3 ARG CG C 13 27.149 0.0 . . . . . . . . . . 6558 2 11 . 1 1 3 3 ARG HA H 1 4.318 0.0 . . . . . . . . . . 6558 2 12 . 1 1 3 3 ARG HB2 H 1 1.841 0.0 . . . . . . . . . . 6558 2 13 . 1 1 3 3 ARG HB3 H 1 1.773 0.0 . . . . . . . . . . 6558 2 14 . 1 1 3 3 ARG HD2 H 1 3.194 0.0 . . . . . . . . . . 6558 2 15 . 1 1 3 3 ARG HG2 H 1 1.634 0.0 . . . . . . . . . . 6558 2 16 . 1 1 4 4 ARG CA C 13 56.112 0.0 . . . . . . . . . . 6558 2 17 . 1 1 4 4 ARG CB C 13 30.730 0.0 . . . . . . . . . . 6558 2 18 . 1 1 4 4 ARG CD C 13 43.381 0.0 . . . . . . . . . . 6558 2 19 . 1 1 4 4 ARG CG C 13 27.149 0.0 . . . . . . . . . . 6558 2 20 . 1 1 4 4 ARG HA H 1 4.331 0.0 . . . . . . . . . . 6558 2 21 . 1 1 4 4 ARG HB2 H 1 1.826 0.0 . . . . . . . . . . 6558 2 22 . 1 1 4 4 ARG HB3 H 1 1.749 0.0 . . . . . . . . . . 6558 2 23 . 1 1 4 4 ARG HD2 H 1 3.194 0.0 . . . . . . . . . . 6558 2 24 . 1 1 4 4 ARG HG2 H 1 1.634 0.0 . . . . . . . . . . 6558 2 25 . 1 1 5 5 ALA CA C 13 52.694 0.0 . . . . . . . . . . 6558 2 26 . 1 1 5 5 ALA CB C 13 19.230 0.0 . . . . . . . . . . 6558 2 27 . 1 1 5 5 ALA HA H 1 4.305 0.0 . . . . . . . . . . 6558 2 28 . 1 1 5 5 ALA HB1 H 1 1.378 0.0 . . . . . . . . . . 6558 2 29 . 1 1 5 5 ALA HB2 H 1 1.378 0.0 . . . . . . . . . . 6558 2 30 . 1 1 5 5 ALA HB3 H 1 1.378 0.0 . . . . . . . . . . 6558 2 31 . 1 1 6 6 SER CA C 13 58.258 0.0 . . . . . . . . . . 6558 2 32 . 1 1 6 6 SER CB C 13 63.884 0.0 . . . . . . . . . . 6558 2 33 . 1 1 6 6 SER HA H 1 4.467 0.0 . . . . . . . . . . 6558 2 34 . 1 1 6 6 SER HB2 H 1 3.875 0.0 . . . . . . . . . . 6558 2 35 . 1 1 7 7 VAL CA C 13 62.655 0.0 . . . . . . . . . . 6558 2 36 . 1 1 7 7 VAL CB C 13 32.679 0.0 . . . . . . . . . . 6558 2 37 . 1 1 7 7 VAL CG1 C 13 20.799 0.0 . . . . . . . . . . 6558 2 38 . 1 1 7 7 VAL CG2 C 13 20.420 0.0 . . . . . . . . . . 6558 2 39 . 1 1 7 7 VAL HA H 1 4.156 0.0 . . . . . . . . . . 6558 2 40 . 1 1 7 7 VAL HB H 1 2.100 0.0 . . . . . . . . . . 6558 2 41 . 1 1 7 7 VAL HG11 H 1 0.942 0.0 . . . . . . . . . . 6558 2 42 . 1 1 7 7 VAL HG12 H 1 0.942 0.0 . . . . . . . . . . 6558 2 43 . 1 1 7 7 VAL HG13 H 1 0.942 0.0 . . . . . . . . . . 6558 2 44 . 1 1 8 8 GLY CA C 13 45.270 0.0 . . . . . . . . . . 6558 2 45 . 1 1 8 8 GLY HA2 H 1 3.972 0.0 . . . . . . . . . . 6558 2 46 . 1 1 9 9 SER CA C 13 58.359 0.0 . . . . . . . . . . 6558 2 47 . 1 1 9 9 SER CB C 13 63.824 0.0 . . . . . . . . . . 6558 2 48 . 1 1 9 9 SER HA H 1 4.483 0.0 . . . . . . . . . . 6558 2 49 . 1 1 9 9 SER HB2 H 1 3.860 0.0 . . . . . . . . . . 6558 2 50 . 1 1 10 10 ALA CA C 13 52.694 0.0 . . . . . . . . . . 6558 2 51 . 1 1 10 10 ALA CB C 13 19.230 0.0 . . . . . . . . . . 6558 2 52 . 1 1 10 10 ALA HA H 1 4.305 0.0 . . . . . . . . . . 6558 2 53 . 1 1 10 10 ALA HB1 H 1 1.378 0.0 . . . . . . . . . . 6558 2 54 . 1 1 10 10 ALA HB2 H 1 1.378 0.0 . . . . . . . . . . 6558 2 55 . 1 1 10 10 ALA HB3 H 1 1.378 0.0 . . . . . . . . . . 6558 2 56 . 1 1 11 11 LYS CA C 13 56.719 0.0 . . . . . . . . . . 6558 2 57 . 1 1 11 11 LYS CB C 13 32.966 0.0 . . . . . . . . . . 6558 2 58 . 1 1 11 11 LYS CD C 13 29.150 0.0 . . . . . . . . . . 6558 2 59 . 1 1 11 11 LYS CG C 13 24.792 0.0 . . . . . . . . . . 6558 2 60 . 1 1 11 11 LYS HA H 1 4.316 0.0 . . . . . . . . . . 6558 2 61 . 1 1 11 11 LYS HB2 H 1 1.853 0.0 . . . . . . . . . . 6558 2 62 . 1 1 11 11 LYS HB3 H 1 1.774 0.0 . . . . . . . . . . 6558 2 63 . 1 1 11 11 LYS HD2 H 1 1.673 0.0 . . . . . . . . . . 6558 2 64 . 1 1 11 11 LYS HE2 H 1 2.989 0.0 . . . . . . . . . . 6558 2 65 . 1 1 11 11 LYS HG2 H 1 1.432 0.0 . . . . . . . . . . 6558 2 66 . 1 1 12 12 SER CA C 13 58.171 0.0 . . . . . . . . . . 6558 2 67 . 1 1 12 12 SER CB C 13 63.976 0.0 . . . . . . . . . . 6558 2 68 . 1 1 12 12 SER HA H 1 4.507 0.0 . . . . . . . . . . 6558 2 69 . 1 1 12 12 SER HB2 H 1 4.020 0.0 . . . . . . . . . . 6558 2 70 . 1 1 12 12 SER HB3 H 1 3.875 0.0 . . . . . . . . . . 6558 2 71 . 1 1 13 13 MET CA C 13 55.740 0.0 . . . . . . . . . . 6558 2 72 . 1 1 13 13 MET CB C 13 32.172 0.0 . . . . . . . . . . 6558 2 73 . 1 1 13 13 MET CG C 13 32.190 0.0 . . . . . . . . . . 6558 2 74 . 1 1 13 13 MET CE C 13 17.340 0.0 . . . . . . . . . . 6558 2 75 . 1 1 13 13 MET HA H 1 4.503 0.0 . . . . . . . . . . 6558 2 76 . 1 1 13 13 MET HB2 H 1 2.017 0.0 . . . . . . . . . . 6558 2 77 . 1 1 13 13 MET HB3 H 1 1.826 0.0 . . . . . . . . . . 6558 2 78 . 1 1 13 13 MET HG2 H 1 2.504 0.0 . . . . . . . . . . 6558 2 79 . 1 1 13 13 MET HG3 H 1 2.351 0.0 . . . . . . . . . . 6558 2 80 . 1 1 13 13 MET HE1 H 1 1.998 0.0 . . . . . . . . . . 6558 2 81 . 1 1 13 13 MET HE2 H 1 1.998 0.0 . . . . . . . . . . 6558 2 82 . 1 1 13 13 MET HE3 H 1 1.998 0.0 . . . . . . . . . . 6558 2 83 . 1 1 14 14 TRP CA C 13 56.648 0.0 . . . . . . . . . . 6558 2 84 . 1 1 14 14 TRP CB C 13 31.111 0.0 . . . . . . . . . . 6558 2 85 . 1 1 14 14 TRP CD1 C 13 128.477 0.0 . . . . . . . . . . 6558 2 86 . 1 1 14 14 TRP CE3 C 13 120.530 0.0 . . . . . . . . . . 6558 2 87 . 1 1 14 14 TRP CH2 C 13 124.700 0.0 . . . . . . . . . . 6558 2 88 . 1 1 14 14 TRP CZ2 C 13 114.688 0.0 . . . . . . . . . . 6558 2 89 . 1 1 14 14 TRP CZ3 C 13 123.228 0.0 . . . . . . . . . . 6558 2 90 . 1 1 14 14 TRP HA H 1 5.182 0.0 . . . . . . . . . . 6558 2 91 . 1 1 14 14 TRP HB2 H 1 3.147 0.0 . . . . . . . . . . 6558 2 92 . 1 1 14 14 TRP HB3 H 1 3.046 0.0 . . . . . . . . . . 6558 2 93 . 1 1 14 14 TRP HD1 H 1 7.318 0.0 . . . . . . . . . . 6558 2 94 . 1 1 14 14 TRP HE3 H 1 7.330 0.0 . . . . . . . . . . 6558 2 95 . 1 1 14 14 TRP HH2 H 1 7.024 0.0 . . . . . . . . . . 6558 2 96 . 1 1 14 14 TRP HZ2 H 1 7.479 0.0 . . . . . . . . . . 6558 2 97 . 1 1 14 14 TRP HZ3 H 1 6.951 0.0 . . . . . . . . . . 6558 2 98 . 1 1 15 15 THR CA C 13 59.900 0.0 . . . . . . . . . . 6558 2 99 . 1 1 15 15 THR CB C 13 72.004 0.0 . . . . . . . . . . 6558 2 100 . 1 1 15 15 THR CG2 C 13 22.225 0.0 . . . . . . . . . . 6558 2 101 . 1 1 15 15 THR HA H 1 4.792 0.0 . . . . . . . . . . 6558 2 102 . 1 1 15 15 THR HB H 1 4.189 0.0 . . . . . . . . . . 6558 2 103 . 1 1 15 15 THR HG21 H 1 1.263 0.0 . . . . . . . . . . 6558 2 104 . 1 1 15 15 THR HG22 H 1 1.263 0.0 . . . . . . . . . . 6558 2 105 . 1 1 15 15 THR HG23 H 1 1.263 0.0 . . . . . . . . . . 6558 2 106 . 1 1 16 16 GLU CA C 13 55.755 0.0 . . . . . . . . . . 6558 2 107 . 1 1 16 16 GLU CB C 13 30.877 0.0 . . . . . . . . . . 6558 2 108 . 1 1 16 16 GLU CG C 13 35.496 0.0 . . . . . . . . . . 6558 2 109 . 1 1 16 16 GLU HA H 1 4.483 0.0 . . . . . . . . . . 6558 2 110 . 1 1 16 16 GLU HB2 H 1 1.800 0.0 . . . . . . . . . . 6558 2 111 . 1 1 16 16 GLU HG2 H 1 1.970 0.0 . . . . . . . . . . 6558 2 112 . 1 1 17 17 HIS CA C 13 53.630 0.0 . . . . . . . . . . 6558 2 113 . 1 1 17 17 HIS CB C 13 32.500 0.0 . . . . . . . . . . 6558 2 114 . 1 1 17 17 HIS CD2 C 13 118.969 0.0 . . . . . . . . . . 6558 2 115 . 1 1 17 17 HIS CE1 C 13 136.664 0.0 . . . . . . . . . . 6558 2 116 . 1 1 17 17 HIS HA H 1 4.516 0.0 . . . . . . . . . . 6558 2 117 . 1 1 17 17 HIS HB2 H 1 2.588 0.0 . . . . . . . . . . 6558 2 118 . 1 1 17 17 HIS HB3 H 1 1.264 0.0 . . . . . . . . . . 6558 2 119 . 1 1 17 17 HIS HD2 H 1 6.699 0.0 . . . . . . . . . . 6558 2 120 . 1 1 17 17 HIS HE1 H 1 8.381 0.0 . . . . . . . . . . 6558 2 121 . 1 1 18 18 LYS CA C 13 54.632 0.0 . . . . . . . . . . 6558 2 122 . 1 1 18 18 LYS CB C 13 34.857 0.0 . . . . . . . . . . 6558 2 123 . 1 1 18 18 LYS CD C 13 29.112 0.0 . . . . . . . . . . 6558 2 124 . 1 1 18 18 LYS CE C 13 41.841 0.0 . . . . . . . . . . 6558 2 125 . 1 1 18 18 LYS CG C 13 24.663 0.0 . . . . . . . . . . 6558 2 126 . 1 1 18 18 LYS HA H 1 5.169 0.0 . . . . . . . . . . 6558 2 127 . 1 1 18 18 LYS HB2 H 1 1.629 0.0 . . . . . . . . . . 6558 2 128 . 1 1 18 18 LYS HD2 H 1 1.528 0.0 . . . . . . . . . . 6558 2 129 . 1 1 18 18 LYS HE2 H 1 2.870 0.0 . . . . . . . . . . 6558 2 130 . 1 1 18 18 LYS HG2 H 1 1.335 0.0 . . . . . . . . . . 6558 2 131 . 1 1 19 19 SER CA C 13 56.996 0.0 . . . . . . . . . . 6558 2 132 . 1 1 19 19 SER CB C 13 63.209 0.0 . . . . . . . . . . 6558 2 133 . 1 1 19 19 SER HB2 H 1 4.433 0.0 . . . . . . . . . . 6558 2 134 . 1 1 19 19 SER HB3 H 1 4.156 0.0 . . . . . . . . . . 6558 2 135 . 1 1 20 20 PRO CA C 13 65.676 0.0 . . . . . . . . . . 6558 2 136 . 1 1 20 20 PRO CB C 13 31.593 0.0 . . . . . . . . . . 6558 2 137 . 1 1 20 20 PRO CD C 13 50.797 0.0 . . . . . . . . . . 6558 2 138 . 1 1 20 20 PRO CG C 13 27.961 0.0 . . . . . . . . . . 6558 2 139 . 1 1 20 20 PRO HA H 1 4.308 0.0 . . . . . . . . . . 6558 2 140 . 1 1 20 20 PRO HB2 H 1 2.337 0.0 . . . . . . . . . . 6558 2 141 . 1 1 20 20 PRO HB3 H 1 1.736 0.0 . . . . . . . . . . 6558 2 142 . 1 1 20 20 PRO HD2 H 1 3.636 0.0 . . . . . . . . . . 6558 2 143 . 1 1 20 20 PRO HD3 H 1 3.558 0.0 . . . . . . . . . . 6558 2 144 . 1 1 20 20 PRO HG2 H 1 1.864 0.0 . . . . . . . . . . 6558 2 145 . 1 1 21 21 ASP CA C 13 53.293 0.0 . . . . . . . . . . 6558 2 146 . 1 1 21 21 ASP CB C 13 40.104 0.0 . . . . . . . . . . 6558 2 147 . 1 1 21 21 ASP HA H 1 4.615 0.0 . . . . . . . . . . 6558 2 148 . 1 1 21 21 ASP HB2 H 1 2.935 0.0 . . . . . . . . . . 6558 2 149 . 1 1 21 21 ASP HB3 H 1 2.707 0.0 . . . . . . . . . . 6558 2 150 . 1 1 22 22 GLY CA C 13 45.407 0.0 . . . . . . . . . . 6558 2 151 . 1 1 22 22 GLY HA2 H 1 4.315 0.0 . . . . . . . . . . 6558 2 152 . 1 1 22 22 GLY HA3 H 1 3.618 0.0 . . . . . . . . . . 6558 2 153 . 1 1 23 23 ARG CA C 13 56.476 0.0 . . . . . . . . . . 6558 2 154 . 1 1 23 23 ARG CB C 13 32.127 0.0 . . . . . . . . . . 6558 2 155 . 1 1 23 23 ARG CD C 13 43.553 0.0 . . . . . . . . . . 6558 2 156 . 1 1 23 23 ARG CG C 13 27.207 0.0 . . . . . . . . . . 6558 2 157 . 1 1 23 23 ARG HA H 1 4.498 0.0 . . . . . . . . . . 6558 2 158 . 1 1 23 23 ARG HB2 H 1 2.023 0.0 . . . . . . . . . . 6558 2 159 . 1 1 23 23 ARG HD2 H 1 2.766 0.0 . . . . . . . . . . 6558 2 160 . 1 1 23 23 ARG HG2 H 1 1.634 0.0 . . . . . . . . . . 6558 2 161 . 1 1 23 23 ARG HG3 H 1 1.590 0.0 . . . . . . . . . . 6558 2 162 . 1 1 24 24 THR CA C 13 63.192 0.0 . . . . . . . . . . 6558 2 163 . 1 1 24 24 THR CB C 13 70.256 0.0 . . . . . . . . . . 6558 2 164 . 1 1 24 24 THR CG2 C 13 21.939 0.0 . . . . . . . . . . 6558 2 165 . 1 1 24 24 THR HA H 1 4.890 0.0 . . . . . . . . . . 6558 2 166 . 1 1 24 24 THR HB H 1 3.961 0.0 . . . . . . . . . . 6558 2 167 . 1 1 24 24 THR HG21 H 1 0.871 0.0 . . . . . . . . . . 6558 2 168 . 1 1 24 24 THR HG22 H 1 0.871 0.0 . . . . . . . . . . 6558 2 169 . 1 1 24 24 THR HG23 H 1 0.871 0.0 . . . . . . . . . . 6558 2 170 . 1 1 25 25 TYR CA C 13 55.432 0.0 . . . . . . . . . . 6558 2 171 . 1 1 25 25 TYR CB C 13 39.871 0.0 . . . . . . . . . . 6558 2 172 . 1 1 25 25 TYR CD1 C 13 133.494 0.0 . . . . . . . . . . 6558 2 173 . 1 1 25 25 TYR CE1 C 13 117.412 0.0 . . . . . . . . . . 6558 2 174 . 1 1 25 25 TYR HA H 1 4.825 0.0 . . . . . . . . . . 6558 2 175 . 1 1 25 25 TYR HB2 H 1 2.389 0.0 . . . . . . . . . . 6558 2 176 . 1 1 25 25 TYR HD1 H 1 6.744 0.0 . . . . . . . . . . 6558 2 177 . 1 1 25 25 TYR HE1 H 1 6.371 0.0 . . . . . . . . . . 6558 2 178 . 1 1 26 26 TYR CA C 13 56.627 0.0 . . . . . . . . . . 6558 2 179 . 1 1 26 26 TYR CB C 13 41.053 0.0 . . . . . . . . . . 6558 2 180 . 1 1 26 26 TYR CD1 C 13 133.619 0.0 . . . . . . . . . . 6558 2 181 . 1 1 26 26 TYR CE1 C 13 117.548 0.0 . . . . . . . . . . 6558 2 182 . 1 1 26 26 TYR HA H 1 5.297 0.0 . . . . . . . . . . 6558 2 183 . 1 1 26 26 TYR HB2 H 1 2.843 0.0 . . . . . . . . . . 6558 2 184 . 1 1 26 26 TYR HB3 H 1 2.676 0.0 . . . . . . . . . . 6558 2 185 . 1 1 26 26 TYR HD1 H 1 6.783 0.0 . . . . . . . . . . 6558 2 186 . 1 1 26 26 TYR HE1 H 1 6.665 0.0 . . . . . . . . . . 6558 2 187 . 1 1 27 27 TYR CA C 13 56.153 0.0 . . . . . . . . . . 6558 2 188 . 1 1 27 27 TYR CB C 13 42.868 0.0 . . . . . . . . . . 6558 2 189 . 1 1 27 27 TYR CD1 C 13 133.322 0.0 . . . . . . . . . . 6558 2 190 . 1 1 27 27 TYR CE1 C 13 117.705 0.0 . . . . . . . . . . 6558 2 191 . 1 1 27 27 TYR HA H 1 5.588 0.0 . . . . . . . . . . 6558 2 192 . 1 1 27 27 TYR HB2 H 1 2.672 0.0 . . . . . . . . . . 6558 2 193 . 1 1 27 27 TYR HD1 H 1 6.930 0.0 . . . . . . . . . . 6558 2 194 . 1 1 27 27 TYR HE1 H 1 6.584 0.0 . . . . . . . . . . 6558 2 195 . 1 1 28 28 ASN CA C 13 51.545 0.0 . . . . . . . . . . 6558 2 196 . 1 1 28 28 ASN CB C 13 38.132 0.0 . . . . . . . . . . 6558 2 197 . 1 1 28 28 ASN HA H 1 4.398 0.0 . . . . . . . . . . 6558 2 198 . 1 1 28 28 ASN HB2 H 1 2.254 0.0 . . . . . . . . . . 6558 2 199 . 1 1 28 28 ASN HB3 H 1 0.049 0.0 . . . . . . . . . . 6558 2 200 . 1 1 29 29 THR CA C 13 64.325 0.0 . . . . . . . . . . 6558 2 201 . 1 1 29 29 THR CB C 13 68.856 0.0 . . . . . . . . . . 6558 2 202 . 1 1 29 29 THR CG2 C 13 22.283 0.0 . . . . . . . . . . 6558 2 203 . 1 1 29 29 THR HA H 1 3.708 0.0 . . . . . . . . . . 6558 2 204 . 1 1 29 29 THR HB H 1 4.275 0.0 . . . . . . . . . . 6558 2 205 . 1 1 29 29 THR HG21 H 1 1.379 0.0 . . . . . . . . . . 6558 2 206 . 1 1 29 29 THR HG22 H 1 1.379 0.0 . . . . . . . . . . 6558 2 207 . 1 1 29 29 THR HG23 H 1 1.379 0.0 . . . . . . . . . . 6558 2 208 . 1 1 30 30 GLU CA C 13 57.893 0.0 . . . . . . . . . . 6558 2 209 . 1 1 30 30 GLU CB C 13 29.632 0.0 . . . . . . . . . . 6558 2 210 . 1 1 30 30 GLU CG C 13 35.051 0.0 . . . . . . . . . . 6558 2 211 . 1 1 30 30 GLU HA H 1 4.261 0.0 . . . . . . . . . . 6558 2 212 . 1 1 30 30 GLU HB2 H 1 2.052 0.0 . . . . . . . . . . 6558 2 213 . 1 1 30 30 GLU HG2 H 1 2.246 0.0 . . . . . . . . . . 6558 2 214 . 1 1 30 30 GLU HG3 H 1 2.132 0.0 . . . . . . . . . . 6558 2 215 . 1 1 31 31 THR CA C 13 61.709 0.0 . . . . . . . . . . 6558 2 216 . 1 1 31 31 THR CB C 13 69.862 0.0 . . . . . . . . . . 6558 2 217 . 1 1 31 31 THR CG2 C 13 21.033 0.0 . . . . . . . . . . 6558 2 218 . 1 1 31 31 THR HA H 1 4.097 0.0 . . . . . . . . . . 6558 2 219 . 1 1 31 31 THR HB H 1 4.220 0.0 . . . . . . . . . . 6558 2 220 . 1 1 31 31 THR HG21 H 1 0.946 0.0 . . . . . . . . . . 6558 2 221 . 1 1 31 31 THR HG22 H 1 0.946 0.0 . . . . . . . . . . 6558 2 222 . 1 1 31 31 THR HG23 H 1 0.946 0.0 . . . . . . . . . . 6558 2 223 . 1 1 32 32 LYS CA C 13 57.358 0.0 . . . . . . . . . . 6558 2 224 . 1 1 32 32 LYS CB C 13 28.769 0.0 . . . . . . . . . . 6558 2 225 . 1 1 32 32 LYS CE C 13 42.350 0.0 . . . . . . . . . . 6558 2 226 . 1 1 32 32 LYS CG C 13 25.183 0.0 . . . . . . . . . . 6558 2 227 . 1 1 32 32 LYS HA H 1 3.614 0.0 . . . . . . . . . . 6558 2 228 . 1 1 32 32 LYS HB2 H 1 2.118 0.0 . . . . . . . . . . 6558 2 229 . 1 1 32 32 LYS HB3 H 1 2.039 0.0 . . . . . . . . . . 6558 2 230 . 1 1 32 32 LYS HD2 H 1 1.608 0.0 . . . . . . . . . . 6558 2 231 . 1 1 32 32 LYS HE2 H 1 2.984 0.0 . . . . . . . . . . 6558 2 232 . 1 1 32 32 LYS HG2 H 1 1.192 0.0 . . . . . . . . . . 6558 2 233 . 1 1 33 33 GLN CA C 13 54.834 0.0 . . . . . . . . . . 6558 2 234 . 1 1 33 33 GLN CB C 13 31.116 0.0 . . . . . . . . . . 6558 2 235 . 1 1 33 33 GLN CG C 13 33.804 0.0 . . . . . . . . . . 6558 2 236 . 1 1 33 33 GLN HA H 1 4.402 0.0 . . . . . . . . . . 6558 2 237 . 1 1 33 33 GLN HB2 H 1 2.070 0.0 . . . . . . . . . . 6558 2 238 . 1 1 33 33 GLN HB3 H 1 1.705 0.0 . . . . . . . . . . 6558 2 239 . 1 1 33 33 GLN HG2 H 1 2.348 0.0 . . . . . . . . . . 6558 2 240 . 1 1 34 34 SER CA C 13 57.031 0.0 . . . . . . . . . . 6558 2 241 . 1 1 34 34 SER CB C 13 66.158 0.0 . . . . . . . . . . 6558 2 242 . 1 1 34 34 SER HA H 1 6.055 0.0 . . . . . . . . . . 6558 2 243 . 1 1 34 34 SER HB2 H 1 3.660 0.0 . . . . . . . . . . 6558 2 244 . 1 1 34 34 SER HB3 H 1 3.660 0.0 . . . . . . . . . . 6558 2 245 . 1 1 35 35 THR CA C 13 59.664 0.0 . . . . . . . . . . 6558 2 246 . 1 1 35 35 THR CB C 13 69.862 0.0 . . . . . . . . . . 6558 2 247 . 1 1 35 35 THR CG2 C 13 20.335 0.0 . . . . . . . . . . 6558 2 248 . 1 1 35 35 THR HA H 1 4.767 0.0 . . . . . . . . . . 6558 2 249 . 1 1 35 35 THR HB H 1 4.220 0.0 . . . . . . . . . . 6558 2 250 . 1 1 35 35 THR HG21 H 1 1.089 0.0 . . . . . . . . . . 6558 2 251 . 1 1 35 35 THR HG22 H 1 1.089 0.0 . . . . . . . . . . 6558 2 252 . 1 1 35 35 THR HG23 H 1 1.089 0.0 . . . . . . . . . . 6558 2 253 . 1 1 36 36 TRP CA C 13 58.205 0.0 . . . . . . . . . . 6558 2 254 . 1 1 36 36 TRP CB C 13 30.346 0.0 . . . . . . . . . . 6558 2 255 . 1 1 36 36 TRP CD1 C 13 127.957 0.0 . . . . . . . . . . 6558 2 256 . 1 1 36 36 TRP CE3 C 13 121.722 0.0 . . . . . . . . . . 6558 2 257 . 1 1 36 36 TRP CH2 C 13 124.290 0.0 . . . . . . . . . . 6558 2 258 . 1 1 36 36 TRP CZ2 C 13 114.440 0.0 . . . . . . . . . . 6558 2 259 . 1 1 36 36 TRP CZ3 C 13 123.228 0.0 . . . . . . . . . . 6558 2 260 . 1 1 36 36 TRP HA H 1 5.034 0.0 . . . . . . . . . . 6558 2 261 . 1 1 36 36 TRP HB2 H 1 3.661 0.0 . . . . . . . . . . 6558 2 262 . 1 1 36 36 TRP HB3 H 1 3.169 0.0 . . . . . . . . . . 6558 2 263 . 1 1 36 36 TRP HD1 H 1 7.356 0.0 . . . . . . . . . . 6558 2 264 . 1 1 36 36 TRP HE3 H 1 8.007 0.0 . . . . . . . . . . 6558 2 265 . 1 1 36 36 TRP HH2 H 1 7.101 0.0 . . . . . . . . . . 6558 2 266 . 1 1 36 36 TRP HZ2 H 1 7.314 0.0 . . . . . . . . . . 6558 2 267 . 1 1 36 36 TRP HZ3 H 1 6.951 0.0 . . . . . . . . . . 6558 2 268 . 1 1 37 37 GLU CA C 13 54.715 0.0 . . . . . . . . . . 6558 2 269 . 1 1 37 37 GLU CB C 13 30.244 0.0 . . . . . . . . . . 6558 2 270 . 1 1 37 37 GLU CG C 13 34.405 0.0 . . . . . . . . . . 6558 2 271 . 1 1 37 37 GLU HA H 1 4.483 0.0 . . . . . . . . . . 6558 2 272 . 1 1 37 37 GLU HB2 H 1 1.887 0.0 . . . . . . . . . . 6558 2 273 . 1 1 37 37 GLU HB3 H 1 1.781 0.0 . . . . . . . . . . 6558 2 274 . 1 1 37 37 GLU HG2 H 1 2.280 0.0 . . . . . . . . . . 6558 2 275 . 1 1 38 38 LYS CA C 13 54.525 0.0 . . . . . . . . . . 6558 2 276 . 1 1 38 38 LYS CB C 13 32.415 0.0 . . . . . . . . . . 6558 2 277 . 1 1 38 38 LYS CD C 13 29.362 0.0 . . . . . . . . . . 6558 2 278 . 1 1 38 38 LYS CG C 13 23.986 0.0 . . . . . . . . . . 6558 2 279 . 1 1 38 38 LYS HA H 1 2.979 0.0 . . . . . . . . . . 6558 2 280 . 1 1 38 38 LYS HB2 H 1 1.390 0.0 . . . . . . . . . . 6558 2 281 . 1 1 38 38 LYS HB3 H 1 1.279 0.0 . . . . . . . . . . 6558 2 282 . 1 1 38 38 LYS HD2 H 1 1.494 0.0 . . . . . . . . . . 6558 2 283 . 1 1 38 38 LYS HE2 H 1 2.868 0.0 . . . . . . . . . . 6558 2 284 . 1 1 38 38 LYS HG2 H 1 1.023 0.0 . . . . . . . . . . 6558 2 285 . 1 1 38 38 LYS HG3 H 1 0.787 0.0 . . . . . . . . . . 6558 2 286 . 1 1 39 39 PRO CA C 13 62.576 0.0 . . . . . . . . . . 6558 2 287 . 1 1 39 39 PRO CB C 13 31.747 0.0 . . . . . . . . . . 6558 2 288 . 1 1 39 39 PRO CD C 13 50.375 0.0 . . . . . . . . . . 6558 2 289 . 1 1 39 39 PRO CG C 13 25.874 0.0 . . . . . . . . . . 6558 2 290 . 1 1 39 39 PRO HA H 1 3.955 0.0 . . . . . . . . . . 6558 2 291 . 1 1 39 39 PRO HB2 H 1 1.278 0.0 . . . . . . . . . . 6558 2 292 . 1 1 39 39 PRO HB3 H 1 1.191 0.0 . . . . . . . . . . 6558 2 293 . 1 1 39 39 PRO HD2 H 1 2.556 0.0 . . . . . . . . . . 6558 2 294 . 1 1 39 39 PRO HD3 H 1 2.278 0.0 . . . . . . . . . . 6558 2 295 . 1 1 39 39 PRO HG2 H 1 0.653 0.0 . . . . . . . . . . 6558 2 296 . 1 1 39 39 PRO HG3 H 1 0.325 0.0 . . . . . . . . . . 6558 2 297 . 1 1 40 40 ASP CA C 13 53.379 0.0 . . . . . . . . . . 6558 2 298 . 1 1 40 40 ASP CB C 13 40.365 0.0 . . . . . . . . . . 6558 2 299 . 1 1 40 40 ASP HA H 1 4.513 0.0 . . . . . . . . . . 6558 2 300 . 1 1 40 40 ASP HB2 H 1 2.692 0.0 . . . . . . . . . . 6558 2 301 . 1 1 40 40 ASP HB3 H 1 2.539 0.0 . . . . . . . . . . 6558 2 302 . 1 1 41 41 ASP CA C 13 54.357 0.0 . . . . . . . . . . 6558 2 303 . 1 1 41 41 ASP CB C 13 40.775 0.0 . . . . . . . . . . 6558 2 304 . 1 1 41 41 ASP HA H 1 4.406 0.0 . . . . . . . . . . 6558 2 stop_ save_