################################### # 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 30846 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 30846 1 2 '2D 1H-1H COSY' . . . 30846 1 3 '2D 1H-1H TOCSY' . . . 30846 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 2 2 ILE H H 1 8.578 0.004 . . . . . . A 2 ILE H . 30846 1 2 . 1 . 1 2 2 ILE HA H 1 4.475 1.076 . . . . . . A 2 ILE HA . 30846 1 3 . 1 . 1 2 2 ILE HB H 1 1.825 0.007 . . . . . . A 2 ILE HB . 30846 1 4 . 1 . 1 2 2 ILE HG12 H 1 1.189 0.002 . . . . . . A 2 ILE HG12 . 30846 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.470 0.007 . . . . . . A 2 ILE HG13 . 30846 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.926 0.007 . . . . . . A 2 ILE HG21 . 30846 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.926 0.007 . . . . . . A 2 ILE HG22 . 30846 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.926 0.007 . . . . . . A 2 ILE HG23 . 30846 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.837 0.001 . . . . . . A 2 ILE HD11 . 30846 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.837 0.001 . . . . . . A 2 ILE HD12 . 30846 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.837 0.001 . . . . . . A 2 ILE HD13 . 30846 1 12 . 1 . 1 3 3 LYS H H 1 8.212 1.078 . . . . . . A 3 LYS H . 30846 1 13 . 1 . 1 3 3 LYS HA H 1 4.325 0.001 . . . . . . A 3 LYS HA . 30846 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.733 0.004 . . . . . . A 3 LYS HB2 . 30846 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.814 0.004 . . . . . . A 3 LYS HB3 . 30846 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.412 0.004 . . . . . . A 3 LYS HG2 . 30846 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.412 0.004 . . . . . . A 3 LYS HG3 . 30846 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.637 0.002 . . . . . . A 3 LYS HD2 . 30846 1 19 . 1 . 1 3 3 LYS HD3 H 1 1.637 0.002 . . . . . . A 3 LYS HD3 . 30846 1 20 . 1 . 1 3 3 LYS HE2 H 1 2.956 0.003 . . . . . . A 3 LYS HE2 . 30846 1 21 . 1 . 1 3 3 LYS HE3 H 1 2.956 0.003 . . . . . . A 3 LYS HE3 . 30846 1 22 . 1 . 1 4 4 SER H H 1 8.349 0.000 . . . . . . A 4 SER H . 30846 1 23 . 1 . 1 4 4 SER HA H 1 4.417 0.000 . . . . . . A 4 SER HA . 30846 1 24 . 1 . 1 4 4 SER HB2 H 1 3.818 0.001 . . . . . . A 4 SER HB2 . 30846 1 25 . 1 . 1 4 4 SER HB3 H 1 3.818 0.001 . . . . . . A 4 SER HB3 . 30846 1 26 . 1 . 1 5 5 GLY H H 1 8.531 0.001 . . . . . . A 5 GLY H . 30846 1 27 . 1 . 1 5 5 GLY HA2 H 1 3.941 0.004 . . . . . . A 5 GLY HA2 . 30846 1 28 . 1 . 1 5 5 GLY HA3 H 1 3.941 0.004 . . . . . . A 5 GLY HA3 . 30846 1 29 . 1 . 1 6 6 TRP H H 1 7.980 0.000 . . . . . . A 6 TRP H . 30846 1 30 . 1 . 1 6 6 TRP HA H 1 4.595 0.000 . . . . . . A 6 TRP HA . 30846 1 31 . 1 . 1 6 6 TRP HB2 H 1 3.173 0.003 . . . . . . A 6 TRP HB2 . 30846 1 32 . 1 . 1 6 6 TRP HB3 H 1 3.261 0.000 . . . . . . A 6 TRP HB3 . 30846 1 33 . 1 . 1 6 6 TRP HD1 H 1 7.248 0.003 . . . . . . A 6 TRP HD1 . 30846 1 34 . 1 . 1 6 6 TRP HE1 H 1 10.117 0.000 . . . . . . A 6 TRP HE1 . 30846 1 35 . 1 . 1 6 6 TRP HE3 H 1 7.549 0.000 . . . . . . A 6 TRP HE3 . 30846 1 36 . 1 . 1 6 6 TRP HZ2 H 1 7.464 0.000 . . . . . . A 6 TRP HZ2 . 30846 1 37 . 1 . 1 6 6 TRP HZ3 H 1 7.118 0.002 . . . . . . A 6 TRP HZ3 . 30846 1 38 . 1 . 1 6 6 TRP HH2 H 1 7.213 0.000 . . . . . . A 6 TRP HH2 . 30846 1 39 . 1 . 1 7 7 GLU H H 1 8.471 0.000 . . . . . . A 7 GLU H . 30846 1 40 . 1 . 1 7 7 GLU HA H 1 4.397 0.000 . . . . . . A 7 GLU HA . 30846 1 41 . 1 . 1 7 7 GLU HB2 H 1 1.980 0.001 . . . . . . A 7 GLU HB2 . 30846 1 42 . 1 . 1 7 7 GLU HB3 H 1 1.980 0.001 . . . . . . A 7 GLU HB3 . 30846 1 43 . 1 . 1 7 7 GLU HG2 H 1 2.129 0.000 . . . . . . A 7 GLU HG2 . 30846 1 44 . 1 . 1 7 7 GLU HG3 H 1 2.461 0.000 . . . . . . A 7 GLU HG3 . 30846 1 45 . 1 . 1 8 8 ARG H H 1 8.062 0.000 . . . . . . A 8 ARG H . 30846 1 46 . 1 . 1 8 8 ARG HA H 1 4.148 0.006 . . . . . . A 8 ARG HA . 30846 1 47 . 1 . 1 8 8 ARG HB2 H 1 1.688 0.000 . . . . . . A 8 ARG HB2 . 30846 1 48 . 1 . 1 8 8 ARG HB3 H 1 1.774 0.005 . . . . . . A 8 ARG HB3 . 30846 1 49 . 1 . 1 8 8 ARG HG2 H 1 1.558 0.004 . . . . . . A 8 ARG HG2 . 30846 1 50 . 1 . 1 8 8 ARG HG3 H 1 1.558 0.004 . . . . . . A 8 ARG HG3 . 30846 1 51 . 1 . 1 8 8 ARG HD2 H 1 3.154 0.004 . . . . . . A 8 ARG HD2 . 30846 1 52 . 1 . 1 8 8 ARG HD3 H 1 3.154 0.004 . . . . . . A 8 ARG HD3 . 30846 1 53 . 1 . 1 8 8 ARG HE H 1 7.153 0.003 . . . . . . A 8 ARG HE . 30846 1 54 . 1 . 1 9 9 LEU H H 1 8.172 0.000 . . . . . . A 9 LEU H . 30846 1 55 . 1 . 1 9 9 LEU HA H 1 4.364 0.002 . . . . . . A 9 LEU HA . 30846 1 56 . 1 . 1 9 9 LEU HB2 H 1 1.596 0.000 . . . . . . A 9 LEU HB2 . 30846 1 57 . 1 . 1 9 9 LEU HB3 H 1 1.666 0.001 . . . . . . A 9 LEU HB3 . 30846 1 58 . 1 . 1 9 9 LEU HG H 1 1.377 0.004 . . . . . . A 9 LEU HG . 30846 1 59 . 1 . 1 9 9 LEU HD11 H 1 0.839 0.002 . . . . . . A 9 LEU HD11 . 30846 1 60 . 1 . 1 9 9 LEU HD12 H 1 0.839 0.002 . . . . . . A 9 LEU HD12 . 30846 1 61 . 1 . 1 9 9 LEU HD13 H 1 0.839 0.002 . . . . . . A 9 LEU HD13 . 30846 1 62 . 1 . 1 9 9 LEU HD21 H 1 0.898 0.005 . . . . . . A 9 LEU HD21 . 30846 1 63 . 1 . 1 9 9 LEU HD22 H 1 0.898 0.005 . . . . . . A 9 LEU HD22 . 30846 1 64 . 1 . 1 9 9 LEU HD23 H 1 0.898 0.005 . . . . . . A 9 LEU HD23 . 30846 1 65 . 1 . 1 10 10 THR H H 1 8.052 0.001 . . . . . . A 10 THR H . 30846 1 66 . 1 . 1 10 10 THR HA H 1 4.310 0.007 . . . . . . A 10 THR HA . 30846 1 67 . 1 . 1 10 10 THR HB H 1 4.207 0.001 . . . . . . A 10 THR HB . 30846 1 68 . 1 . 1 10 10 THR HG21 H 1 1.149 0.005 . . . . . . A 10 THR HG21 . 30846 1 69 . 1 . 1 10 10 THR HG22 H 1 1.149 0.005 . . . . . . A 10 THR HG22 . 30846 1 70 . 1 . 1 10 10 THR HG23 H 1 1.149 0.005 . . . . . . A 10 THR HG23 . 30846 1 71 . 1 . 1 11 11 SER H H 1 8.136 0.001 . . . . . . A 11 SER H . 30846 1 72 . 1 . 1 11 11 SER HA H 1 4.274 0.005 . . . . . . A 11 SER HA . 30846 1 73 . 1 . 1 11 11 SER HB2 H 1 3.661 0.004 . . . . . . A 11 SER HB2 . 30846 1 74 . 1 . 1 11 11 SER HB3 H 1 3.661 0.004 . . . . . . A 11 SER HB3 . 30846 1 75 . 1 . 1 12 12 GLU H H 1 7.994 0.000 . . . . . . A 12 GLU H . 30846 1 76 . 1 . 1 12 12 GLU HA H 1 4.175 0.004 . . . . . . A 12 GLU HA . 30846 1 77 . 1 . 1 12 12 GLU HB2 H 1 1.621 0.003 . . . . . . A 12 GLU HB2 . 30846 1 78 . 1 . 1 12 12 GLU HB3 H 1 1.824 0.004 . . . . . . A 12 GLU HB3 . 30846 1 79 . 1 . 1 12 12 GLU HG2 H 1 2.224 0.005 . . . . . . A 12 GLU HG2 . 30846 1 80 . 1 . 1 12 12 GLU HG3 H 1 2.224 0.005 . . . . . . A 12 GLU HG3 . 30846 1 81 . 1 . 1 13 13 SER H H 1 7.875 0.001 . . . . . . A 13 SER H . 30846 1 82 . 1 . 1 13 13 SER HA H 1 4.454 0.003 . . . . . . A 13 SER HA . 30846 1 83 . 1 . 1 13 13 SER HB2 H 1 3.713 0.005 . . . . . . A 13 SER HB2 . 30846 1 84 . 1 . 1 13 13 SER HB3 H 1 4.004 0.006 . . . . . . A 13 SER HB3 . 30846 1 85 . 1 . 1 14 14 GLU H H 1 8.062 0.001 . . . . . . A 14 GLU H . 30846 1 86 . 1 . 1 14 14 GLU HA H 1 4.121 0.000 . . . . . . A 14 GLU HA . 30846 1 87 . 1 . 1 14 14 GLU HB2 H 1 1.895 0.007 . . . . . . A 14 GLU HB2 . 30846 1 88 . 1 . 1 14 14 GLU HB3 H 1 1.895 0.007 . . . . . . A 14 GLU HB3 . 30846 1 89 . 1 . 1 14 14 GLU HG2 H 1 2.120 0.005 . . . . . . A 14 GLU HG2 . 30846 1 90 . 1 . 1 14 14 GLU HG3 H 1 2.151 0.000 . . . . . . A 14 GLU HG3 . 30846 1 91 . 1 . 1 15 15 TYR H H 1 8.417 0.003 . . . . . . A 15 TYR H . 30846 1 92 . 1 . 1 15 15 TYR HA H 1 3.893 0.011 . . . . . . A 15 TYR HA . 30846 1 93 . 1 . 1 15 15 TYR HB2 H 1 2.739 0.002 . . . . . . A 15 TYR HB2 . 30846 1 94 . 1 . 1 15 15 TYR HB3 H 1 2.988 0.007 . . . . . . A 15 TYR HB3 . 30846 1 95 . 1 . 1 15 15 TYR HD1 H 1 6.750 0.001 . . . . . . A 15 TYR HD1 . 30846 1 96 . 1 . 1 15 15 TYR HD2 H 1 6.750 0.001 . . . . . . A 15 TYR HD2 . 30846 1 97 . 1 . 1 15 15 TYR HE1 H 1 6.477 0.003 . . . . . . A 15 TYR HE1 . 30846 1 98 . 1 . 1 15 15 TYR HE2 H 1 6.477 0.003 . . . . . . A 15 TYR HE2 . 30846 1 99 . 1 . 1 16 16 ALA H H 1 8.114 0.000 . . . . . . A 16 ALA H . 30846 1 100 . 1 . 1 16 16 ALA HA H 1 4.349 0.000 . . . . . . A 16 ALA HA . 30846 1 101 . 1 . 1 16 16 ALA HB1 H 1 1.179 0.000 . . . . . . A 16 ALA HB1 . 30846 1 102 . 1 . 1 16 16 ALA HB2 H 1 1.179 0.000 . . . . . . A 16 ALA HB2 . 30846 1 103 . 1 . 1 16 16 ALA HB3 H 1 1.179 0.000 . . . . . . A 16 ALA HB3 . 30846 1 104 . 1 . 1 17 17 CYS H H 1 8.252 0.000 . . . . . . A 17 CYS H . 30846 1 105 . 1 . 1 17 17 CYS HA H 1 4.449 0.001 . . . . . . A 17 CYS HA . 30846 1 106 . 1 . 1 17 17 CYS HB3 H 1 3.863 0.006 . . . . . . A 17 CYS HB3 . 30846 1 107 . 1 . 1 18 18 PRO HA H 1 4.664 0.003 . . . . . . A 18 PRO HA . 30846 1 108 . 1 . 1 18 18 PRO HB2 H 1 2.144 0.001 . . . . . . A 18 PRO HB2 . 30846 1 109 . 1 . 1 18 18 PRO HB3 H 1 2.384 0.000 . . . . . . A 18 PRO HB3 . 30846 1 110 . 1 . 1 18 18 PRO HG2 H 1 1.668 0.000 . . . . . . A 18 PRO HG2 . 30846 1 111 . 1 . 1 18 18 PRO HG3 H 1 1.668 0.000 . . . . . . A 18 PRO HG3 . 30846 1 112 . 1 . 1 18 18 PRO HD2 H 1 2.844 0.001 . . . . . . A 18 PRO HD2 . 30846 1 113 . 1 . 1 18 18 PRO HD3 H 1 3.497 0.000 . . . . . . A 18 PRO HD3 . 30846 1 114 . 1 . 1 19 19 ALA H H 1 7.837 0.000 . . . . . . A 19 ALA H . 30846 1 115 . 1 . 1 19 19 ALA HA H 1 4.058 0.004 . . . . . . A 19 ALA HA . 30846 1 116 . 1 . 1 19 19 ALA HB1 H 1 1.552 0.005 . . . . . . A 19 ALA HB1 . 30846 1 117 . 1 . 1 19 19 ALA HB2 H 1 1.552 0.005 . . . . . . A 19 ALA HB2 . 30846 1 118 . 1 . 1 19 19 ALA HB3 H 1 1.552 0.005 . . . . . . A 19 ALA HB3 . 30846 1 119 . 1 . 1 20 20 ILE H H 1 7.655 0.001 . . . . . . A 20 ILE H . 30846 1 120 . 1 . 1 20 20 ILE HA H 1 4.402 0.009 . . . . . . A 20 ILE HA . 30846 1 121 . 1 . 1 20 20 ILE HB H 1 1.926 0.006 . . . . . . A 20 ILE HB . 30846 1 122 . 1 . 1 20 20 ILE HG12 H 1 1.152 0.007 . . . . . . A 20 ILE HG12 . 30846 1 123 . 1 . 1 20 20 ILE HG13 H 1 1.152 0.007 . . . . . . A 20 ILE HG13 . 30846 1 124 . 1 . 1 20 20 ILE HG21 H 1 0.973 0.004 . . . . . . A 20 ILE HG21 . 30846 1 125 . 1 . 1 20 20 ILE HG22 H 1 0.973 0.004 . . . . . . A 20 ILE HG22 . 30846 1 126 . 1 . 1 20 20 ILE HG23 H 1 0.973 0.004 . . . . . . A 20 ILE HG23 . 30846 1 127 . 1 . 1 20 20 ILE HD11 H 1 0.926 0.005 . . . . . . A 20 ILE HD11 . 30846 1 128 . 1 . 1 20 20 ILE HD12 H 1 0.926 0.005 . . . . . . A 20 ILE HD12 . 30846 1 129 . 1 . 1 20 20 ILE HD13 H 1 0.926 0.005 . . . . . . A 20 ILE HD13 . 30846 1 130 . 1 . 1 21 21 ASP HA H 1 3.825 0.001 . . . . . . A 21 ASP HA . 30846 1 131 . 1 . 1 21 21 ASP HB2 H 1 2.902 0.002 . . . . . . A 21 ASP HB2 . 30846 1 132 . 1 . 1 21 21 ASP HB3 H 1 3.037 0.005 . . . . . . A 21 ASP HB3 . 30846 1 133 . 1 . 1 22 22 LYS HA H 1 3.897 0.002 . . . . . . A 22 LYS HA . 30846 1 134 . 1 . 1 22 22 LYS HB2 H 1 2.457 0.002 . . . . . . A 22 LYS HB2 . 30846 1 135 . 1 . 1 22 22 LYS HB3 H 1 2.457 0.002 . . . . . . A 22 LYS HB3 . 30846 1 136 . 1 . 1 22 22 LYS HG2 H 1 2.057 0.003 . . . . . . A 22 LYS HG2 . 30846 1 137 . 1 . 1 22 22 LYS HG3 H 1 2.057 0.003 . . . . . . A 22 LYS HG3 . 30846 1 138 . 1 . 1 22 22 LYS HD2 H 1 2.251 0.004 . . . . . . A 22 LYS HD2 . 30846 1 139 . 1 . 1 22 22 LYS HD3 H 1 2.251 0.004 . . . . . . A 22 LYS HD3 . 30846 1 140 . 1 . 1 22 22 LYS HE2 H 1 2.683 0.004 . . . . . . A 22 LYS HE2 . 30846 1 141 . 1 . 1 22 22 LYS HE3 H 1 2.683 0.004 . . . . . . A 22 LYS HE3 . 30846 1 142 . 1 . 1 23 23 PHE H H 1 8.477 0.005 . . . . . . A 23 PHE H . 30846 1 143 . 1 . 1 23 23 PHE HA H 1 4.407 0.004 . . . . . . A 23 PHE HA . 30846 1 144 . 1 . 1 23 23 PHE HB2 H 1 2.936 0.005 . . . . . . A 23 PHE HB2 . 30846 1 145 . 1 . 1 23 23 PHE HB3 H 1 3.218 0.003 . . . . . . A 23 PHE HB3 . 30846 1 146 . 1 . 1 23 23 PHE HD1 H 1 7.293 0.000 . . . . . . A 23 PHE HD1 . 30846 1 147 . 1 . 1 23 23 PHE HD2 H 1 7.293 0.000 . . . . . . A 23 PHE HD2 . 30846 1 148 . 1 . 1 23 23 PHE HE1 H 1 7.357 0.000 . . . . . . A 23 PHE HE1 . 30846 1 149 . 1 . 1 23 23 PHE HE2 H 1 7.357 0.000 . . . . . . A 23 PHE HE2 . 30846 1 150 . 1 . 1 24 24 CYS H H 1 7.352 0.005 . . . . . . A 24 CYS H . 30846 1 151 . 1 . 1 24 24 CYS HA H 1 4.565 0.000 . . . . . . A 24 CYS HA . 30846 1 152 . 1 . 1 24 24 CYS HB2 H 1 3.268 0.007 . . . . . . A 24 CYS HB2 . 30846 1 153 . 1 . 1 24 24 CYS HB3 H 1 3.374 0.013 . . . . . . A 24 CYS HB3 . 30846 1 154 . 1 . 1 25 25 GLU H H 1 8.330 0.003 . . . . . . A 25 GLU H . 30846 1 155 . 1 . 1 25 25 GLU HA H 1 4.374 0.003 . . . . . . A 25 GLU HA . 30846 1 156 . 1 . 1 25 25 GLU HB2 H 1 1.995 0.005 . . . . . . A 25 GLU HB2 . 30846 1 157 . 1 . 1 25 25 GLU HB3 H 1 1.995 0.005 . . . . . . A 25 GLU HB3 . 30846 1 158 . 1 . 1 25 25 GLU HG2 H 1 2.137 0.007 . . . . . . A 25 GLU HG2 . 30846 1 159 . 1 . 1 25 25 GLU HG3 H 1 2.455 0.008 . . . . . . A 25 GLU HG3 . 30846 1 160 . 1 . 1 26 26 ASP H H 1 8.249 0.002 . . . . . . A 26 ASP H . 30846 1 161 . 1 . 1 26 26 ASP HA H 1 4.626 0.003 . . . . . . A 26 ASP HA . 30846 1 162 . 1 . 1 26 26 ASP HB2 H 1 2.760 0.003 . . . . . . A 26 ASP HB2 . 30846 1 163 . 1 . 1 26 26 ASP HB3 H 1 2.760 0.003 . . . . . . A 26 ASP HB3 . 30846 1 164 . 1 . 1 27 27 HIS H H 1 8.057 0.005 . . . . . . A 27 HIS H . 30846 1 165 . 1 . 1 27 27 HIS HA H 1 4.606 0.003 . . . . . . A 27 HIS HA . 30846 1 166 . 1 . 1 27 27 HIS HB2 H 1 2.854 0.003 . . . . . . A 27 HIS HB2 . 30846 1 167 . 1 . 1 27 27 HIS HB3 H 1 3.069 0.000 . . . . . . A 27 HIS HB3 . 30846 1 168 . 1 . 1 27 27 HIS HE1 H 1 6.911 0.137 . . . . . . A 27 HIS HE1 . 30846 1 169 . 1 . 1 28 28 CYS H H 1 8.125 0.003 . . . . . . A 28 CYS H . 30846 1 170 . 1 . 1 28 28 CYS HA H 1 4.023 0.003 . . . . . . A 28 CYS HA . 30846 1 171 . 1 . 1 28 28 CYS HB2 H 1 2.279 0.004 . . . . . . A 28 CYS HB2 . 30846 1 172 . 1 . 1 29 29 ALA H H 1 8.704 0.002 . . . . . . A 29 ALA H . 30846 1 173 . 1 . 1 29 29 ALA HA H 1 4.401 0.006 . . . . . . A 29 ALA HA . 30846 1 174 . 1 . 1 29 29 ALA HB1 H 1 1.557 0.006 . . . . . . A 29 ALA HB1 . 30846 1 175 . 1 . 1 29 29 ALA HB2 H 1 1.557 0.006 . . . . . . A 29 ALA HB2 . 30846 1 176 . 1 . 1 29 29 ALA HB3 H 1 1.557 0.006 . . . . . . A 29 ALA HB3 . 30846 1 177 . 1 . 1 30 30 ALA H H 1 7.199 0.004 . . . . . . A 30 ALA H . 30846 1 178 . 1 . 1 30 30 ALA HA H 1 4.242 0.003 . . . . . . A 30 ALA HA . 30846 1 179 . 1 . 1 30 30 ALA HB1 H 1 1.493 0.002 . . . . . . A 30 ALA HB1 . 30846 1 180 . 1 . 1 30 30 ALA HB2 H 1 1.493 0.002 . . . . . . A 30 ALA HB2 . 30846 1 181 . 1 . 1 30 30 ALA HB3 H 1 1.493 0.002 . . . . . . A 30 ALA HB3 . 30846 1 182 . 1 . 1 31 31 LYS H H 1 7.390 0.001 . . . . . . A 31 LYS H . 30846 1 183 . 1 . 1 31 31 LYS HA H 1 4.484 0.007 . . . . . . A 31 LYS HA . 30846 1 184 . 1 . 1 31 31 LYS HB2 H 1 1.722 0.247 . . . . . . A 31 LYS HB2 . 30846 1 185 . 1 . 1 31 31 LYS HB3 H 1 2.031 0.230 . . . . . . A 31 LYS HB3 . 30846 1 186 . 1 . 1 31 31 LYS HG2 H 1 1.306 0.005 . . . . . . A 31 LYS HG2 . 30846 1 187 . 1 . 1 31 31 LYS HG3 H 1 1.306 0.005 . . . . . . A 31 LYS HG3 . 30846 1 188 . 1 . 1 31 31 LYS HD2 H 1 1.546 0.003 . . . . . . A 31 LYS HD2 . 30846 1 189 . 1 . 1 31 31 LYS HD3 H 1 1.546 0.003 . . . . . . A 31 LYS HD3 . 30846 1 190 . 1 . 1 31 31 LYS HE2 H 1 2.796 0.002 . . . . . . A 31 LYS HE2 . 30846 1 191 . 1 . 1 31 31 LYS HE3 H 1 2.796 0.002 . . . . . . A 31 LYS HE3 . 30846 1 192 . 1 . 1 32 32 LYS H H 1 7.923 0.000 . . . . . . A 32 LYS H . 30846 1 193 . 1 . 1 32 32 LYS HA H 1 3.896 0.001 . . . . . . A 32 LYS HA . 30846 1 194 . 1 . 1 32 32 LYS HB2 H 1 1.948 0.001 . . . . . . A 32 LYS HB2 . 30846 1 195 . 1 . 1 32 32 LYS HB3 H 1 2.020 0.007 . . . . . . A 32 LYS HB3 . 30846 1 196 . 1 . 1 32 32 LYS HG2 H 1 1.369 0.000 . . . . . . A 32 LYS HG2 . 30846 1 197 . 1 . 1 32 32 LYS HG3 H 1 1.369 0.000 . . . . . . A 32 LYS HG3 . 30846 1 198 . 1 . 1 32 32 LYS HD2 H 1 1.649 0.000 . . . . . . A 32 LYS HD2 . 30846 1 199 . 1 . 1 32 32 LYS HD3 H 1 1.649 0.000 . . . . . . A 32 LYS HD3 . 30846 1 200 . 1 . 1 33 33 ALA H H 1 7.484 0.004 . . . . . . A 33 ALA H . 30846 1 201 . 1 . 1 33 33 ALA HA H 1 4.801 0.012 . . . . . . A 33 ALA HA . 30846 1 202 . 1 . 1 33 33 ALA HB1 H 1 1.074 0.006 . . . . . . A 33 ALA HB1 . 30846 1 203 . 1 . 1 33 33 ALA HB2 H 1 1.074 0.006 . . . . . . A 33 ALA HB2 . 30846 1 204 . 1 . 1 33 33 ALA HB3 H 1 1.074 0.006 . . . . . . A 33 ALA HB3 . 30846 1 205 . 1 . 1 34 34 VAL H H 1 8.640 0.001 . . . . . . A 34 VAL H . 30846 1 206 . 1 . 1 34 34 VAL HA H 1 4.409 0.001 . . . . . . A 34 VAL HA . 30846 1 207 . 1 . 1 34 34 VAL HB H 1 1.989 0.007 . . . . . . A 34 VAL HB . 30846 1 208 . 1 . 1 34 34 VAL HG11 H 1 0.916 0.007 . . . . . . A 34 VAL HG11 . 30846 1 209 . 1 . 1 34 34 VAL HG12 H 1 0.916 0.007 . . . . . . A 34 VAL HG12 . 30846 1 210 . 1 . 1 34 34 VAL HG13 H 1 0.916 0.007 . . . . . . A 34 VAL HG13 . 30846 1 211 . 1 . 1 34 34 VAL HG21 H 1 0.953 0.005 . . . . . . A 34 VAL HG21 . 30846 1 212 . 1 . 1 34 34 VAL HG22 H 1 0.953 0.005 . . . . . . A 34 VAL HG22 . 30846 1 213 . 1 . 1 34 34 VAL HG23 H 1 0.953 0.005 . . . . . . A 34 VAL HG23 . 30846 1 214 . 1 . 1 35 35 GLY H H 1 8.600 0.001 . . . . . . A 35 GLY H . 30846 1 215 . 1 . 1 35 35 GLY HA2 H 1 3.080 0.005 . . . . . . A 35 GLY HA2 . 30846 1 216 . 1 . 1 35 35 GLY HA3 H 1 5.355 0.006 . . . . . . A 35 GLY HA3 . 30846 1 217 . 1 . 1 36 36 LYS H H 1 8.851 0.001 . . . . . . A 36 LYS H . 30846 1 218 . 1 . 1 36 36 LYS HA H 1 4.551 0.003 . . . . . . A 36 LYS HA . 30846 1 219 . 1 . 1 36 36 LYS HB2 H 1 1.775 0.002 . . . . . . A 36 LYS HB2 . 30846 1 220 . 1 . 1 36 36 LYS HB3 H 1 1.775 0.002 . . . . . . A 36 LYS HB3 . 30846 1 221 . 1 . 1 36 36 LYS HG2 H 1 1.369 0.002 . . . . . . A 36 LYS HG2 . 30846 1 222 . 1 . 1 36 36 LYS HG3 H 1 1.369 0.002 . . . . . . A 36 LYS HG3 . 30846 1 223 . 1 . 1 36 36 LYS HD2 H 1 1.667 0.001 . . . . . . A 36 LYS HD2 . 30846 1 224 . 1 . 1 36 36 LYS HD3 H 1 1.667 0.001 . . . . . . A 36 LYS HD3 . 30846 1 225 . 1 . 1 36 36 LYS HE2 H 1 2.937 0.006 . . . . . . A 36 LYS HE2 . 30846 1 226 . 1 . 1 36 36 LYS HE3 H 1 2.937 0.006 . . . . . . A 36 LYS HE3 . 30846 1 227 . 1 . 1 37 37 CYS H H 1 8.914 0.000 . . . . . . A 37 CYS H . 30846 1 228 . 1 . 1 37 37 CYS HA H 1 5.433 0.000 . . . . . . A 37 CYS HA . 30846 1 229 . 1 . 1 37 37 CYS HB2 H 1 2.885 0.000 . . . . . . A 37 CYS HB2 . 30846 1 230 . 1 . 1 37 37 CYS HB3 H 1 3.171 0.002 . . . . . . A 37 CYS HB3 . 30846 1 231 . 1 . 1 38 38 ASP H H 1 9.380 0.000 . . . . . . A 38 ASP H . 30846 1 232 . 1 . 1 38 38 ASP HA H 1 4.760 0.001 . . . . . . A 38 ASP HA . 30846 1 233 . 1 . 1 38 38 ASP HB2 H 1 2.607 0.003 . . . . . . A 38 ASP HB2 . 30846 1 234 . 1 . 1 38 38 ASP HB3 H 1 2.701 0.005 . . . . . . A 38 ASP HB3 . 30846 1 235 . 1 . 1 39 39 ASP H H 1 9.215 0.000 . . . . . . A 39 ASP H . 30846 1 236 . 1 . 1 39 39 ASP HA H 1 3.839 0.003 . . . . . . A 39 ASP HA . 30846 1 237 . 1 . 1 39 39 ASP HB2 H 1 2.906 0.000 . . . . . . A 39 ASP HB2 . 30846 1 238 . 1 . 1 39 39 ASP HB3 H 1 3.041 0.000 . . . . . . A 39 ASP HB3 . 30846 1 239 . 1 . 1 40 40 PHE H H 1 7.478 0.001 . . . . . . A 40 PHE H . 30846 1 240 . 1 . 1 40 40 PHE HA H 1 4.277 0.000 . . . . . . A 40 PHE HA . 30846 1 241 . 1 . 1 40 40 PHE HB2 H 1 2.964 0.000 . . . . . . A 40 PHE HB2 . 30846 1 242 . 1 . 1 40 40 PHE HB3 H 1 3.311 0.000 . . . . . . A 40 PHE HB3 . 30846 1 243 . 1 . 1 40 40 PHE HD1 H 1 7.294 0.001 . . . . . . A 40 PHE HD1 . 30846 1 244 . 1 . 1 40 40 PHE HD2 H 1 7.294 0.001 . . . . . . A 40 PHE HD2 . 30846 1 245 . 1 . 1 40 40 PHE HE1 H 1 7.359 0.000 . . . . . . A 40 PHE HE1 . 30846 1 246 . 1 . 1 40 40 PHE HE2 H 1 7.359 0.000 . . . . . . A 40 PHE HE2 . 30846 1 247 . 1 . 1 41 41 LYS H H 1 7.577 0.004 . . . . . . A 41 LYS H . 30846 1 248 . 1 . 1 41 41 LYS HA H 1 4.148 0.007 . . . . . . A 41 LYS HA . 30846 1 249 . 1 . 1 41 41 LYS HB2 H 1 1.797 0.011 . . . . . . A 41 LYS HB2 . 30846 1 250 . 1 . 1 41 41 LYS HB3 H 1 1.797 0.011 . . . . . . A 41 LYS HB3 . 30846 1 251 . 1 . 1 41 41 LYS HG2 H 1 1.358 0.004 . . . . . . A 41 LYS HG2 . 30846 1 252 . 1 . 1 41 41 LYS HG3 H 1 1.358 0.004 . . . . . . A 41 LYS HG3 . 30846 1 253 . 1 . 1 41 41 LYS HD2 H 1 1.697 0.019 . . . . . . A 41 LYS HD2 . 30846 1 254 . 1 . 1 41 41 LYS HD3 H 1 1.697 0.019 . . . . . . A 41 LYS HD3 . 30846 1 255 . 1 . 1 41 41 LYS HE2 H 1 3.040 0.007 . . . . . . A 41 LYS HE2 . 30846 1 256 . 1 . 1 41 41 LYS HE3 H 1 3.040 0.007 . . . . . . A 41 LYS HE3 . 30846 1 257 . 1 . 1 42 42 CYS H H 1 8.529 0.002 . . . . . . A 42 CYS H . 30846 1 258 . 1 . 1 42 42 CYS HA H 1 5.189 0.004 . . . . . . A 42 CYS HA . 30846 1 259 . 1 . 1 42 42 CYS HB2 H 1 2.803 0.006 . . . . . . A 42 CYS HB2 . 30846 1 260 . 1 . 1 42 42 CYS HB3 H 1 3.173 0.002 . . . . . . A 42 CYS HB3 . 30846 1 261 . 1 . 1 43 43 ASN H H 1 8.902 0.001 . . . . . . A 43 ASN H . 30846 1 262 . 1 . 1 43 43 ASN HA H 1 5.113 0.008 . . . . . . A 43 ASN HA . 30846 1 263 . 1 . 1 43 43 ASN HB2 H 1 2.710 0.006 . . . . . . A 43 ASN HB2 . 30846 1 264 . 1 . 1 43 43 ASN HB3 H 1 2.747 0.003 . . . . . . A 43 ASN HB3 . 30846 1 265 . 1 . 1 44 44 CYS H H 1 8.610 0.003 . . . . . . A 44 CYS H . 30846 1 266 . 1 . 1 44 44 CYS HA H 1 5.582 0.006 . . . . . . A 44 CYS HA . 30846 1 267 . 1 . 1 44 44 CYS HB2 H 1 2.689 0.009 . . . . . . A 44 CYS HB2 . 30846 1 268 . 1 . 1 44 44 CYS HB3 H 1 2.767 0.008 . . . . . . A 44 CYS HB3 . 30846 1 269 . 1 . 1 45 45 ILE H H 1 9.503 0.002 . . . . . . A 45 ILE H . 30846 1 270 . 1 . 1 45 45 ILE HA H 1 4.314 0.006 . . . . . . A 45 ILE HA . 30846 1 271 . 1 . 1 45 45 ILE HB H 1 1.812 0.005 . . . . . . A 45 ILE HB . 30846 1 272 . 1 . 1 45 45 ILE HG12 H 1 1.120 0.005 . . . . . . A 45 ILE HG12 . 30846 1 273 . 1 . 1 45 45 ILE HG13 H 1 1.362 0.009 . . . . . . A 45 ILE HG13 . 30846 1 274 . 1 . 1 45 45 ILE HG21 H 1 0.868 0.005 . . . . . . A 45 ILE HG21 . 30846 1 275 . 1 . 1 45 45 ILE HG22 H 1 0.868 0.005 . . . . . . A 45 ILE HG22 . 30846 1 276 . 1 . 1 45 45 ILE HG23 H 1 0.868 0.005 . . . . . . A 45 ILE HG23 . 30846 1 277 . 1 . 1 45 45 ILE HD11 H 1 0.784 0.009 . . . . . . A 45 ILE HD11 . 30846 1 278 . 1 . 1 45 45 ILE HD12 H 1 0.784 0.009 . . . . . . A 45 ILE HD12 . 30846 1 279 . 1 . 1 45 45 ILE HD13 H 1 0.784 0.009 . . . . . . A 45 ILE HD13 . 30846 1 280 . 1 . 1 46 46 LYS H H 1 8.525 0.003 . . . . . . A 46 LYS H . 30846 1 281 . 1 . 1 46 46 LYS HA H 1 4.307 0.003 . . . . . . A 46 LYS HA . 30846 1 282 . 1 . 1 46 46 LYS HB2 H 1 1.864 0.004 . . . . . . A 46 LYS HB2 . 30846 1 283 . 1 . 1 46 46 LYS HB3 H 1 1.864 0.004 . . . . . . A 46 LYS HB3 . 30846 1 284 . 1 . 1 46 46 LYS HG2 H 1 1.512 0.009 . . . . . . A 46 LYS HG2 . 30846 1 285 . 1 . 1 46 46 LYS HG3 H 1 1.512 0.009 . . . . . . A 46 LYS HG3 . 30846 1 286 . 1 . 1 46 46 LYS HD2 H 1 1.749 0.002 . . . . . . A 46 LYS HD2 . 30846 1 287 . 1 . 1 46 46 LYS HD3 H 1 1.749 0.002 . . . . . . A 46 LYS HD3 . 30846 1 288 . 1 . 1 46 46 LYS HE2 H 1 3.023 0.009 . . . . . . A 46 LYS HE2 . 30846 1 289 . 1 . 1 46 46 LYS HE3 H 1 3.023 0.009 . . . . . . A 46 LYS HE3 . 30846 1 290 . 1 . 1 47 47 LEU H H 1 8.221 0.002 . . . . . . A 47 LEU H . 30846 1 291 . 1 . 1 47 47 LEU HA H 1 4.302 0.002 . . . . . . A 47 LEU HA . 30846 1 292 . 1 . 1 47 47 LEU HB2 H 1 1.583 0.003 . . . . . . A 47 LEU HB2 . 30846 1 293 . 1 . 1 47 47 LEU HB3 H 1 1.869 0.002 . . . . . . A 47 LEU HB3 . 30846 1 294 . 1 . 1 47 47 LEU HG H 1 1.407 0.000 . . . . . . A 47 LEU HG . 30846 1 295 . 1 . 1 47 47 LEU HD11 H 1 0.851 0.005 . . . . . . A 47 LEU HD11 . 30846 1 296 . 1 . 1 47 47 LEU HD12 H 1 0.851 0.005 . . . . . . A 47 LEU HD12 . 30846 1 297 . 1 . 1 47 47 LEU HD13 H 1 0.851 0.005 . . . . . . A 47 LEU HD13 . 30846 1 298 . 1 . 1 47 47 LEU HD21 H 1 0.851 0.005 . . . . . . A 47 LEU HD21 . 30846 1 299 . 1 . 1 47 47 LEU HD22 H 1 0.851 0.005 . . . . . . A 47 LEU HD22 . 30846 1 300 . 1 . 1 47 47 LEU HD23 H 1 0.851 0.005 . . . . . . A 47 LEU HD23 . 30846 1 stop_ save_