################################### # 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 4644 _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_ref_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 $sample_1 . 4644 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 2 2 SER H H 1 7.817 0.000 . . . . . . . . . . 4644 1 2 . 1 1 2 2 SER HA H 1 4.259 0.003 . . . . . . . . . . 4644 1 3 . 1 1 2 2 SER N N 15 110.212 . . . . . . . . . . . 4644 1 4 . 1 1 3 3 LEU H H 1 8.467 0.001 . . . . . . . . . . 4644 1 5 . 1 1 3 3 LEU HA H 1 4.383 0.005 . . . . . . . . . . 4644 1 6 . 1 1 3 3 LEU HG H 1 1.615 0.005 . . . . . . . . . . 4644 1 7 . 1 1 3 3 LEU HD11 H 1 0.937 0.009 . 1 . . . . . . . . 4644 1 8 . 1 1 3 3 LEU HD12 H 1 0.937 0.009 . 1 . . . . . . . . 4644 1 9 . 1 1 3 3 LEU HD13 H 1 0.937 0.009 . 1 . . . . . . . . 4644 1 10 . 1 1 3 3 LEU HD21 H 1 0.887 0.004 . 1 . . . . . . . . 4644 1 11 . 1 1 3 3 LEU HD22 H 1 0.887 0.004 . 1 . . . . . . . . 4644 1 12 . 1 1 3 3 LEU HD23 H 1 0.887 0.004 . 1 . . . . . . . . 4644 1 13 . 1 1 3 3 LEU N N 15 123.037 . . . . . . . . . . . 4644 1 14 . 1 1 4 4 LEU H H 1 8.243 0.001 . . . . . . . . . . 4644 1 15 . 1 1 4 4 LEU HA H 1 4.336 0.002 . . . . . . . . . . 4644 1 16 . 1 1 4 4 LEU HB2 H 1 1.630 0.003 . . . . . . . . . . 4644 1 17 . 1 1 4 4 LEU HB3 H 1 1.553 0.002 . . . . . . . . . . 4644 1 18 . 1 1 4 4 LEU HG H 1 1.584 0.000 . . . . . . . . . . 4644 1 19 . 1 1 4 4 LEU HD11 H 1 0.926 0.001 . 1 . . . . . . . . 4644 1 20 . 1 1 4 4 LEU HD12 H 1 0.926 0.001 . 1 . . . . . . . . 4644 1 21 . 1 1 4 4 LEU HD13 H 1 0.926 0.001 . 1 . . . . . . . . 4644 1 22 . 1 1 4 4 LEU HD21 H 1 0.869 0.001 . 1 . . . . . . . . 4644 1 23 . 1 1 4 4 LEU HD22 H 1 0.869 0.001 . 1 . . . . . . . . 4644 1 24 . 1 1 4 4 LEU HD23 H 1 0.869 0.001 . 1 . . . . . . . . 4644 1 25 . 1 1 4 4 LEU N N 15 121.954 . . . . . . . . . . . 4644 1 26 . 1 1 5 5 LYS H H 1 8.263 0.005 . . . . . . . . . . 4644 1 27 . 1 1 5 5 LYS HA H 1 4.607 0.004 . . . . . . . . . . 4644 1 28 . 1 1 5 5 LYS HB2 H 1 1.806 0.005 . . . . . . . . . . 4644 1 29 . 1 1 5 5 LYS HB3 H 1 1.693 0.012 . . . . . . . . . . 4644 1 30 . 1 1 5 5 LYS HG2 H 1 1.464 0.002 . . . . . . . . . . 4644 1 31 . 1 1 5 5 LYS HG3 H 1 1.400 0.008 . . . . . . . . . . 4644 1 32 . 1 1 5 5 LYS N N 15 122.010 . . . . . . . . . . . 4644 1 33 . 1 1 6 6 PRO HA H 1 4.354 0.004 . . . . . . . . . . 4644 1 34 . 1 1 6 6 PRO HB2 H 1 2.265 0.005 . . . . . . . . . . 4644 1 35 . 1 1 6 6 PRO HB3 H 1 1.832 0.006 . . . . . . . . . . 4644 1 36 . 1 1 6 6 PRO HD2 H 1 3.779 0.005 . . . . . . . . . . 4644 1 37 . 1 1 6 6 PRO HD3 H 1 3.618 0.005 . . . . . . . . . . 4644 1 38 . 1 1 7 7 ALA H H 1 8.288 0.001 . . . . . . . . . . 4644 1 39 . 1 1 7 7 ALA HA H 1 4.236 0.000 . . . . . . . . . . 4644 1 40 . 1 1 7 7 ALA HB1 H 1 1.304 0.002 . 1 . . . . . . . . 4644 1 41 . 1 1 7 7 ALA HB2 H 1 1.304 0.002 . 1 . . . . . . . . 4644 1 42 . 1 1 7 7 ALA HB3 H 1 1.304 0.002 . 1 . . . . . . . . 4644 1 43 . 1 1 7 7 ALA N N 15 123.120 . . . . . . . . . . . 4644 1 44 . 1 1 8 8 ARG H H 1 7.853 0.001 . . . . . . . . . . 4644 1 45 . 1 1 8 8 ARG HA H 1 4.229 0.009 . . . . . . . . . . 4644 1 46 . 1 1 8 8 ARG HB2 H 1 1.434 0.012 . . . . . . . . . . 4644 1 47 . 1 1 8 8 ARG HB3 H 1 1.395 0.013 . . . . . . . . . . 4644 1 48 . 1 1 8 8 ARG HG2 H 1 1.352 0.016 . . . . . . . . . . 4644 1 49 . 1 1 8 8 ARG HG3 H 1 1.271 0.008 . . . . . . . . . . 4644 1 50 . 1 1 8 8 ARG HE H 1 7.043 0.003 . . . . . . . . . . 4644 1 51 . 1 1 8 8 ARG N N 15 117.596 . . . . . . . . . . . 4644 1 52 . 1 1 9 9 PHE H H 1 8.507 0.000 . . . . . . . . . . 4644 1 53 . 1 1 9 9 PHE HA H 1 4.700 0.005 . . . . . . . . . . 4644 1 54 . 1 1 9 9 PHE HD1 H 1 7.350 0.001 . 1 . . . . . . . . 4644 1 55 . 1 1 9 9 PHE HD2 H 1 7.350 0.001 . 1 . . . . . . . . 4644 1 56 . 1 1 9 9 PHE HE1 H 1 7.160 0.002 . 1 . . . . . . . . 4644 1 57 . 1 1 9 9 PHE HE2 H 1 7.160 0.002 . 1 . . . . . . . . 4644 1 58 . 1 1 9 9 PHE N N 15 119.567 . . . . . . . . . . . 4644 1 59 . 1 1 10 10 MET H H 1 8.507 0.003 . . . . . . . . . . 4644 1 60 . 1 1 10 10 MET HA H 1 5.071 0.005 . . . . . . . . . . 4644 1 61 . 1 1 10 10 MET N N 15 120.511 . . . . . . . . . . . 4644 1 62 . 1 1 11 11 CYS H H 1 8.889 0.004 . . . . . . . . . . 4644 1 63 . 1 1 11 11 CYS HA H 1 4.700 0.005 . . . . . . . . . . 4644 1 64 . 1 1 11 11 CYS HB2 H 1 3.157 0.008 . . . . . . . . . . 4644 1 65 . 1 1 11 11 CYS HB3 H 1 2.828 0.007 . . . . . . . . . . 4644 1 66 . 1 1 11 11 CYS N N 15 123.953 . . . . . . . . . . . 4644 1 67 . 1 1 12 12 LEU H H 1 9.153 0.003 . . . . . . . . . . 4644 1 68 . 1 1 12 12 LEU HA H 1 4.228 0.005 . . . . . . . . . . 4644 1 69 . 1 1 12 12 LEU HB2 H 1 1.957 0.002 . . . . . . . . . . 4644 1 70 . 1 1 12 12 LEU HB3 H 1 1.580 0.004 . . . . . . . . . . 4644 1 71 . 1 1 12 12 LEU HG H 1 1.710 0.003 . . . . . . . . . . 4644 1 72 . 1 1 12 12 LEU HD11 H 1 0.993 0.002 . 1 . . . . . . . . 4644 1 73 . 1 1 12 12 LEU HD12 H 1 0.993 0.002 . 1 . . . . . . . . 4644 1 74 . 1 1 12 12 LEU HD13 H 1 0.993 0.002 . 1 . . . . . . . . 4644 1 75 . 1 1 12 12 LEU HD21 H 1 0.893 0.001 . 1 . . . . . . . . 4644 1 76 . 1 1 12 12 LEU HD22 H 1 0.893 0.001 . 1 . . . . . . . . 4644 1 77 . 1 1 12 12 LEU HD23 H 1 0.893 0.001 . 1 . . . . . . . . 4644 1 78 . 1 1 12 12 LEU N N 15 119.706 . . . . . . . . . . . 4644 1 79 . 1 1 13 13 PRO HA H 1 4.160 0.006 . . . . . . . . . . 4644 1 80 . 1 1 13 13 PRO HB2 H 1 1.953 0.004 . . . . . . . . . . 4644 1 81 . 1 1 13 13 PRO HB3 H 1 1.401 0.005 . . . . . . . . . . 4644 1 82 . 1 1 13 13 PRO HG2 H 1 2.037 0.006 . . . . . . . . . . 4644 1 83 . 1 1 13 13 PRO HG3 H 1 1.906 0.007 . . . . . . . . . . 4644 1 84 . 1 1 13 13 PRO HD2 H 1 4.901 0.005 . . . . . . . . . . 4644 1 85 . 1 1 13 13 PRO HD3 H 1 3.633 0.003 . . . . . . . . . . 4644 1 86 . 1 1 14 14 CYS H H 1 7.694 0.004 . . . . . . . . . . 4644 1 87 . 1 1 14 14 CYS HA H 1 4.432 0.005 . . . . . . . . . . 4644 1 88 . 1 1 14 14 CYS HB2 H 1 3.129 0.007 . . . . . . . . . . 4644 1 89 . 1 1 14 14 CYS HB3 H 1 2.925 0.009 . . . . . . . . . . 4644 1 90 . 1 1 14 14 CYS N N 15 128.200 . . . . . . . . . . . 4644 1 91 . 1 1 15 15 GLY H H 1 8.592 0.002 . . . . . . . . . . 4644 1 92 . 1 1 15 15 GLY HA2 H 1 3.977 0.009 . . . . . . . . . . 4644 1 93 . 1 1 15 15 GLY HA3 H 1 3.768 0.004 . . . . . . . . . . 4644 1 94 . 1 1 15 15 GLY N N 15 109.435 . . . . . . . . . . . 4644 1 95 . 1 1 16 16 ILE H H 1 7.046 0.006 . . . . . . . . . . 4644 1 96 . 1 1 16 16 ILE HA H 1 4.118 0.003 . . . . . . . . . . 4644 1 97 . 1 1 16 16 ILE HB H 1 1.267 0.007 . . . . . . . . . . 4644 1 98 . 1 1 16 16 ILE HG21 H 1 0.309 0.002 . 1 . . . . . . . . 4644 1 99 . 1 1 16 16 ILE HG22 H 1 0.309 0.002 . 1 . . . . . . . . 4644 1 100 . 1 1 16 16 ILE HG23 H 1 0.309 0.002 . 1 . . . . . . . . 4644 1 101 . 1 1 16 16 ILE HG12 H 1 1.357 0.006 . . . . . . . . . . 4644 1 102 . 1 1 16 16 ILE HD11 H 1 0.823 0.004 . 1 . . . . . . . . 4644 1 103 . 1 1 16 16 ILE HD12 H 1 0.823 0.004 . 1 . . . . . . . . 4644 1 104 . 1 1 16 16 ILE HD13 H 1 0.823 0.004 . 1 . . . . . . . . 4644 1 105 . 1 1 17 17 ALA H H 1 8.105 0.002 . . . . . . . . . . 4644 1 106 . 1 1 17 17 ALA HA H 1 4.819 0.005 . . . . . . . . . . 4644 1 107 . 1 1 17 17 ALA HB1 H 1 1.218 0.003 . 1 . . . . . . . . 4644 1 108 . 1 1 17 17 ALA HB2 H 1 1.218 0.003 . 1 . . . . . . . . 4644 1 109 . 1 1 17 17 ALA HB3 H 1 1.218 0.003 . 1 . . . . . . . . 4644 1 110 . 1 1 17 17 ALA N N 15 125.424 . . . . . . . . . . . 4644 1 111 . 1 1 18 18 PHE H H 1 8.671 0.004 . . . . . . . . . . 4644 1 112 . 1 1 18 18 PHE HA H 1 4.679 0.005 . . . . . . . . . . 4644 1 113 . 1 1 18 18 PHE HB2 H 1 3.594 0.007 . . . . . . . . . . 4644 1 114 . 1 1 18 18 PHE HB3 H 1 2.842 0.008 . . . . . . . . . . 4644 1 115 . 1 1 18 18 PHE HZ H 1 6.299 0.001 . . . . . . . . . . 4644 1 116 . 1 1 18 18 PHE HD1 H 1 7.264 0.002 . 1 . . . . . . . . 4644 1 117 . 1 1 18 18 PHE HD2 H 1 7.264 0.002 . 1 . . . . . . . . 4644 1 118 . 1 1 18 18 PHE HE1 H 1 6.907 0.002 . 1 . . . . . . . . 4644 1 119 . 1 1 18 18 PHE HE2 H 1 6.907 0.002 . 1 . . . . . . . . 4644 1 120 . 1 1 18 18 PHE N N 15 117.763 . . . . . . . . . . . 4644 1 121 . 1 1 19 19 SER H H 1 8.960 0.000 . . . . . . . . . . 4644 1 122 . 1 1 19 19 SER HA H 1 4.652 0.012 . . . . . . . . . . 4644 1 123 . 1 1 19 19 SER HB2 H 1 4.153 0.011 . . . . . . . . . . 4644 1 124 . 1 1 19 19 SER HB3 H 1 4.031 0.005 . . . . . . . . . . 4644 1 125 . 1 1 19 19 SER N N 15 112.211 . . . . . . . . . . . 4644 1 126 . 1 1 20 20 SER H H 1 7.629 0.002 . . . . . . . . . . 4644 1 127 . 1 1 20 20 SER HA H 1 4.628 0.005 . . . . . . . . . . 4644 1 128 . 1 1 20 20 SER HB2 H 1 4.120 0.002 . . . . . . . . . . 4644 1 129 . 1 1 20 20 SER HB3 H 1 3.878 0.006 . . . . . . . . . . 4644 1 130 . 1 1 20 20 SER N N 15 112.472 . . . . . . . . . . . 4644 1 131 . 1 1 21 21 PRO HA H 1 3.823 0.004 . . . . . . . . . . 4644 1 132 . 1 1 21 21 PRO HB2 H 1 2.130 0.003 . . . . . . . . . . 4644 1 133 . 1 1 21 21 PRO HB3 H 1 1.838 0.005 . . . . . . . . . . 4644 1 134 . 1 1 21 21 PRO HG2 H 1 1.949 0.004 . . . . . . . . . . 4644 1 135 . 1 1 21 21 PRO HG3 H 1 1.595 0.004 . . . . . . . . . . 4644 1 136 . 1 1 21 21 PRO HD2 H 1 3.648 0.007 . . . . . . . . . . 4644 1 137 . 1 1 21 21 PRO HD3 H 1 2.765 0.002 . . . . . . . . . . 4644 1 138 . 1 1 22 22 SER HA H 1 4.263 0.001 . . . . . . . . . . 4644 1 139 . 1 1 22 22 SER N N 15 112.970 . . . . . . . . . . . 4644 1 140 . 1 1 23 23 THR H H 1 7.658 0.005 . . . . . . . . . . 4644 1 141 . 1 1 23 23 THR HA H 1 4.172 0.002 . . . . . . . . . . 4644 1 142 . 1 1 23 23 THR HB H 1 4.402 0.003 . . . . . . . . . . 4644 1 143 . 1 1 23 23 THR HG21 H 1 1.361 0.005 . 1 . . . . . . . . 4644 1 144 . 1 1 23 23 THR HG22 H 1 1.361 0.005 . 1 . . . . . . . . 4644 1 145 . 1 1 23 23 THR HG23 H 1 1.361 0.005 . 1 . . . . . . . . 4644 1 146 . 1 1 23 23 THR N N 15 114.846 . . 5 . . . . . . . . 4644 1 147 . 1 1 24 24 LEU H H 1 7.380 0.002 . . . . . . . . . . 4644 1 148 . 1 1 24 24 LEU HA H 1 3.303 0.004 . . . . . . . . . . 4644 1 149 . 1 1 24 24 LEU HB2 H 1 1.910 0.007 . . . . . . . . . . 4644 1 150 . 1 1 24 24 LEU HB3 H 1 1.331 0.005 . . . . . . . . . . 4644 1 151 . 1 1 24 24 LEU HG H 1 1.404 0.006 . . . . . . . . . . 4644 1 152 . 1 1 24 24 LEU HD11 H 1 1.012 0.003 . 1 . . . . . . . . 4644 1 153 . 1 1 24 24 LEU HD12 H 1 1.012 0.003 . 1 . . . . . . . . 4644 1 154 . 1 1 24 24 LEU HD13 H 1 1.012 0.003 . 1 . . . . . . . . 4644 1 155 . 1 1 24 24 LEU HD21 H 1 0.900 0.005 . 1 . . . . . . . . 4644 1 156 . 1 1 24 24 LEU HD22 H 1 0.900 0.005 . 1 . . . . . . . . 4644 1 157 . 1 1 24 24 LEU HD23 H 1 0.900 0.005 . 1 . . . . . . . . 4644 1 158 . 1 1 24 24 LEU N N 15 123.437 . . . . . . . . . . . 4644 1 159 . 1 1 25 25 GLU H H 1 8.339 0.003 . . . . . . . . . . 4644 1 160 . 1 1 25 25 GLU HA H 1 4.033 0.005 . . . . . . . . . . 4644 1 161 . 1 1 25 25 GLU HB2 H 1 2.083 0.006 . . . . . . . . . . 4644 1 162 . 1 1 25 25 GLU HB3 H 1 2.025 0.007 . . . . . . . . . . 4644 1 163 . 1 1 25 25 GLU HG2 H 1 2.366 0.001 . . . . . . . . . . 4644 1 164 . 1 1 25 25 GLU HG3 H 1 2.210 0.006 . . . . . . . . . . 4644 1 165 . 1 1 25 25 GLU N N 15 118.012 . . . . . . . . . . . 4644 1 166 . 1 1 26 26 ALA H H 1 7.767 0.002 . . . . . . . . . . 4644 1 167 . 1 1 26 26 ALA HA H 1 4.191 0.001 . . . . . . . . . . 4644 1 168 . 1 1 26 26 ALA HB1 H 1 1.647 0.004 . 1 . . . . . . . . 4644 1 169 . 1 1 26 26 ALA HB2 H 1 1.647 0.004 . 1 . . . . . . . . 4644 1 170 . 1 1 26 26 ALA HB3 H 1 1.647 0.004 . 1 . . . . . . . . 4644 1 171 . 1 1 26 26 ALA N N 15 119.639 . . . . . . . . . . . 4644 1 172 . 1 1 27 27 HIS H H 1 7.654 0.003 . . . . . . . . . . 4644 1 173 . 1 1 27 27 HIS HA H 1 4.439 0.008 . . . . . . . . . . 4644 1 174 . 1 1 27 27 HIS HB2 H 1 3.288 0.006 . . . . . . . . . . 4644 1 175 . 1 1 27 27 HIS HB3 H 1 2.870 0.006 . . . . . . . . . . 4644 1 176 . 1 1 27 27 HIS HD2 H 1 6.878 0.002 . . . . . . . . . . 4644 1 177 . 1 1 27 27 HIS HE1 H 1 8.319 0.001 . . . . . . . . . . 4644 1 178 . 1 1 27 27 HIS N N 15 114.846 . . 5 . . . . . . . . 4644 1 179 . 1 1 28 28 GLN H H 1 8.615 0.004 . . . . . . . . . . 4644 1 180 . 1 1 28 28 GLN HA H 1 3.718 0.005 . . . . . . . . . . 4644 1 181 . 1 1 28 28 GLN HB2 H 1 2.243 0.004 . . . . . . . . . . 4644 1 182 . 1 1 28 28 GLN HB3 H 1 1.988 0.005 . . . . . . . . . . 4644 1 183 . 1 1 28 28 GLN HG2 H 1 2.788 0.004 . . . . . . . . . . 4644 1 184 . 1 1 28 28 GLN HG3 H 1 2.661 0.003 . . . . . . . . . . 4644 1 185 . 1 1 28 28 GLN HE21 H 1 8.107 0.003 . . . . . . . . . . 4644 1 186 . 1 1 28 28 GLN HE22 H 1 7.048 0.001 . . . . . . . . . . 4644 1 187 . 1 1 28 28 GLN N N 15 115.903 . . . . . . . . . . . 4644 1 188 . 1 1 28 28 GLN NE2 N 15 111.296 . . . . . . . . . . . 4644 1 189 . 1 1 29 29 ALA H H 1 7.907 0.001 . . . . . . . . . . 4644 1 190 . 1 1 29 29 ALA HA H 1 3.957 0.003 . . . . . . . . . . 4644 1 191 . 1 1 29 29 ALA HB1 H 1 0.777 0.004 . 1 . . . . . . . . 4644 1 192 . 1 1 29 29 ALA HB2 H 1 0.777 0.004 . 1 . . . . . . . . 4644 1 193 . 1 1 29 29 ALA HB3 H 1 0.777 0.004 . 1 . . . . . . . . 4644 1 194 . 1 1 29 29 ALA N N 15 117.263 . . . . . . . . . . . 4644 1 195 . 1 1 30 30 TYR H H 1 7.432 0.001 . . . . . . . . . . 4644 1 196 . 1 1 30 30 TYR HA H 1 4.641 0.001 . . . . . . . . . . 4644 1 197 . 1 1 30 30 TYR HB3 H 1 2.441 0.004 . . . . . . . . . . 4644 1 198 . 1 1 30 30 TYR HB2 H 1 1.953 0.004 . . . . . . . . . . 4644 1 199 . 1 1 30 30 TYR HD1 H 1 7.013 0.004 . 1 . . . . . . . . 4644 1 200 . 1 1 30 30 TYR HD2 H 1 7.013 0.004 . 1 . . . . . . . . 4644 1 201 . 1 1 30 30 TYR HE1 H 1 6.777 0.002 . 1 . . . . . . . . 4644 1 202 . 1 1 30 30 TYR HE2 H 1 6.777 0.002 . 1 . . . . . . . . 4644 1 203 . 1 1 30 30 TYR N N 15 109.375 . . . . . . . . . . . 4644 1 204 . 1 1 31 31 TYR H H 1 7.693 0.002 . . . . . . . . . . 4644 1 205 . 1 1 31 31 TYR HA H 1 4.920 0.002 . . . . . . . . . . 4644 1 206 . 1 1 31 31 TYR HB3 H 1 3.489 0.005 . . . . . . . . . . 4644 1 207 . 1 1 31 31 TYR HB2 H 1 2.736 0.005 . . . . . . . . . . 4644 1 208 . 1 1 31 31 TYR HD1 H 1 7.240 0.003 . 1 . . . . . . . . 4644 1 209 . 1 1 31 31 TYR HD2 H 1 7.240 0.003 . 1 . . . . . . . . 4644 1 210 . 1 1 31 31 TYR HE1 H 1 6.866 0.002 . 1 . . . . . . . . 4644 1 211 . 1 1 31 31 TYR HE2 H 1 6.866 0.002 . 1 . . . . . . . . 4644 1 212 . 1 1 31 31 TYR N N 15 113.806 . . . . . . . . . . . 4644 1 213 . 1 1 32 32 CYS H H 1 7.755 0.005 . . . . . . . . . . 4644 1 214 . 1 1 32 32 CYS HA H 1 3.750 0.009 . . . . . . . . . . 4644 1 215 . 1 1 32 32 CYS HB2 H 1 2.558 0.007 . . . . . . . . . . 4644 1 216 . 1 1 32 32 CYS HB3 H 1 1.973 0.015 . . . . . . . . . . 4644 1 217 . 1 1 32 32 CYS N N 15 121.402 . . . . . . . . . . . 4644 1 218 . 1 1 33 33 SER H H 1 8.761 0.005 . . . . . . . . . . 4644 1 219 . 1 1 33 33 SER HA H 1 4.326 0.004 . . . . . . . . . . 4644 1 220 . 1 1 33 33 SER N N 15 123.870 . . . . . . . . . . . 4644 1 221 . 1 1 34 34 HIS H H 1 8.820 0.004 . . . . . . . . . . 4644 1 222 . 1 1 34 34 HIS HA H 1 4.680 0.005 . . . . . . . . . . 4644 1 223 . 1 1 34 34 HIS HB2 H 1 3.402 0.006 . . . . . . . . . . 4644 1 224 . 1 1 34 34 HIS HB3 H 1 2.979 0.005 . . . . . . . . . . 4644 1 225 . 1 1 34 34 HIS HD2 H 1 7.013 0.000 . . . . . . . . . . 4644 1 226 . 1 1 34 34 HIS HE1 H 1 7.439 0.000 . . . . . . . . . . 4644 1 227 . 1 1 34 34 HIS N N 15 120.011 . . . . . . . . . . . 4644 1 228 . 1 1 35 35 ARG H H 1 7.576 0.006 . . . . . . . . . . 4644 1 229 . 1 1 35 35 ARG HA H 1 4.356 0.004 . . . . . . . . . . 4644 1 230 . 1 1 35 35 ARG HB2 H 1 1.845 0.005 . . . . . . . . . . 4644 1 231 . 1 1 35 35 ARG HB3 H 1 1.768 0.007 . . . . . . . . . . 4644 1 232 . 1 1 35 35 ARG HG2 H 1 1.672 0.006 . . . . . . . . . . 4644 1 233 . 1 1 35 35 ARG HG3 H 1 1.551 0.005 . . . . . . . . . . 4644 1 234 . 1 1 35 35 ARG HE H 1 7.118 0.000 . . . . . . . . . . 4644 1 235 . 1 1 35 35 ARG N N 15 119.865 . . . . . . . . . . . 4644 1 236 . 1 1 36 36 ILE H H 1 7.776 0.002 . . . . . . . . . . 4644 1 237 . 1 1 36 36 ILE HA H 1 4.082 0.006 . . . . . . . . . . 4644 1 238 . 1 1 36 36 ILE HB H 1 1.824 0.008 . . . . . . . . . . 4644 1 239 . 1 1 36 36 ILE HG21 H 1 0.899 0.003 . . . . . . . . . . 4644 1 240 . 1 1 36 36 ILE HG22 H 1 0.899 0.003 . . . . . . . . . . 4644 1 241 . 1 1 36 36 ILE HG23 H 1 0.899 0.003 . . . . . . . . . . 4644 1 242 . 1 1 36 36 ILE HG12 H 1 1.428 0.003 . . . . . . . . . . 4644 1 243 . 1 1 36 36 ILE HG13 H 1 1.153 0.003 . . . . . . . . . . 4644 1 244 . 1 1 36 36 ILE HD11 H 1 0.856 0.000 . . . . . . . . . . 4644 1 245 . 1 1 36 36 ILE HD12 H 1 0.856 0.000 . . . . . . . . . . 4644 1 246 . 1 1 36 36 ILE HD13 H 1 0.856 0.000 . . . . . . . . . . 4644 1 247 . 1 1 36 36 ILE N N 15 124.369 . . . . . . . . . . . 4644 1 stop_ save_