################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 DQF-COSY . . . 5795 1 2 TOCSY . . . 5795 1 3 NOESY . . . 5795 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 PCA HA H 1 3.537 0.002 . 1 . . . . . . . . 5795 1 2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 1 3 . 1 1 1 1 PCA HB3 H 1 2.070 0.005 . 2 . . . . . . . . 5795 1 4 . 1 1 1 1 PCA HG2 H 1 2.481 0.003 . 2 . . . . . . . . 5795 1 5 . 1 1 1 1 PCA H H 1 6.663 0.002 . 1 . . . . . . . . 5795 1 6 . 1 1 2 2 THR HA H 1 4.734 0.001 . 1 . . . . . . . . 5795 1 7 . 1 1 2 2 THR HB H 1 4.635 0.002 . 1 . . . . . . . . 5795 1 8 . 1 1 2 2 THR HG21 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 9 . 1 1 2 2 THR HG22 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 10 . 1 1 2 2 THR HG23 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 11 . 1 1 2 2 THR H H 1 8.152 0.002 . 1 . . . . . . . . 5795 1 12 . 1 1 3 3 CYS HA H 1 4.217 0.002 . 1 . . . . . . . . 5795 1 13 . 1 1 3 3 CYS HB2 H 1 2.969 0.003 . 2 . . . . . . . . 5795 1 14 . 1 1 3 3 CYS H H 1 8.522 0.002 . 1 . . . . . . . . 5795 1 15 . 1 1 4 4 ALA HA H 1 4.443 0.002 . 1 . . . . . . . . 5795 1 16 . 1 1 4 4 ALA HB1 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 17 . 1 1 4 4 ALA HB2 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 18 . 1 1 4 4 ALA HB3 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 19 . 1 1 4 4 ALA H H 1 7.895 0.001 . 1 . . . . . . . . 5795 1 20 . 1 1 5 5 SER HA H 1 4.310 0.001 . 1 . . . . . . . . 5795 1 21 . 1 1 5 5 SER HB2 H 1 4.033 0.001 . 2 . . . . . . . . 5795 1 22 . 1 1 5 5 SER H H 1 7.718 0.001 . 1 . . . . . . . . 5795 1 23 . 1 1 6 6 ARG HA H 1 4.648 0.002 . 1 . . . . . . . . 5795 1 24 . 1 1 6 6 ARG HB2 H 1 2.237 0.003 . 2 . . . . . . . . 5795 1 25 . 1 1 6 6 ARG HB3 H 1 1.469 0.002 . 2 . . . . . . . . 5795 1 26 . 1 1 6 6 ARG HD2 H 1 3.295 0.005 . 2 . . . . . . . . 5795 1 27 . 1 1 6 6 ARG HD3 H 1 3.211 0.001 . 2 . . . . . . . . 5795 1 28 . 1 1 6 6 ARG HE H 1 7.204 0.003 . 1 . . . . . . . . 5795 1 29 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 1 30 . 1 1 6 6 ARG H H 1 7.796 0.003 . 1 . . . . . . . . 5795 1 31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 1 32 . 1 1 7 7 CYS HB2 H 1 3.384 0.001 . 2 . . . . . . . . 5795 1 33 . 1 1 7 7 CYS HB3 H 1 2.772 0.003 . 2 . . . . . . . . 5795 1 34 . 1 1 7 7 CYS H H 1 7.303 0.002 . 1 . . . . . . . . 5795 1 35 . 1 1 8 8 PRO HA H 1 4.495 0.002 . 1 . . . . . . . . 5795 1 36 . 1 1 8 8 PRO HB2 H 1 2.442 0.004 . 2 . . . . . . . . 5795 1 37 . 1 1 8 8 PRO HB3 H 1 2.350 0.004 . 2 . . . . . . . . 5795 1 38 . 1 1 8 8 PRO HD2 H 1 3.634 0.003 . 2 . . . . . . . . 5795 1 39 . 1 1 8 8 PRO HD3 H 1 3.541 0.000 . 2 . . . . . . . . 5795 1 40 . 1 1 8 8 PRO HG2 H 1 2.029 0.001 . 2 . . . . . . . . 5795 1 41 . 1 1 8 8 PRO HG3 H 1 1.761 0.002 . 2 . . . . . . . . 5795 1 42 . 1 1 9 9 ARG HA H 1 5.113 0.002 . 1 . . . . . . . . 5795 1 43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 1 44 . 1 1 9 9 ARG HB3 H 1 1.514 0.001 . 2 . . . . . . . . 5795 1 45 . 1 1 9 9 ARG HD2 H 1 3.205 0.002 . 2 . . . . . . . . 5795 1 46 . 1 1 9 9 ARG HE H 1 7.215 0.003 . 1 . . . . . . . . 5795 1 47 . 1 1 9 9 ARG HG2 H 1 1.461 0.000 . 2 . . . . . . . . 5795 1 48 . 1 1 9 9 ARG H H 1 8.273 0.001 . 1 . . . . . . . . 5795 1 49 . 1 1 10 10 PRO HA H 1 4.505 0.002 . 1 . . . . . . . . 5795 1 50 . 1 1 10 10 PRO HB2 H 1 2.331 0.002 . 2 . . . . . . . . 5795 1 51 . 1 1 10 10 PRO HB3 H 1 1.843 0.002 . 2 . . . . . . . . 5795 1 52 . 1 1 10 10 PRO HD2 H 1 4.073 0.002 . 2 . . . . . . . . 5795 1 53 . 1 1 10 10 PRO HD3 H 1 3.541 0.003 . 2 . . . . . . . . 5795 1 54 . 1 1 10 10 PRO HG2 H 1 2.149 0.003 . 2 . . . . . . . . 5795 1 55 . 1 1 10 10 PRO HG3 H 1 1.760 0.002 . 2 . . . . . . . . 5795 1 56 . 1 1 11 11 CYS HA H 1 5.067 0.003 . 1 . . . . . . . . 5795 1 57 . 1 1 11 11 CYS HB2 H 1 3.150 0.002 . 2 . . . . . . . . 5795 1 58 . 1 1 11 11 CYS HB3 H 1 2.574 0.003 . 2 . . . . . . . . 5795 1 59 . 1 1 11 11 CYS H H 1 9.247 0.004 . 1 . . . . . . . . 5795 1 60 . 1 1 12 12 ASN HA H 1 4.488 0.002 . 1 . . . . . . . . 5795 1 61 . 1 1 12 12 ASN HB2 H 1 2.898 0.003 . 2 . . . . . . . . 5795 1 62 . 1 1 12 12 ASN HB3 H 1 2.510 0.001 . 2 . . . . . . . . 5795 1 63 . 1 1 12 12 ASN HD21 H 1 7.579 0.000 . 2 . . . . . . . . 5795 1 64 . 1 1 12 12 ASN HD22 H 1 7.000 0.002 . 2 . . . . . . . . 5795 1 65 . 1 1 12 12 ASN H H 1 8.870 0.001 . 1 . . . . . . . . 5795 1 66 . 1 1 13 13 ALA HA H 1 3.902 0.001 . 1 . . . . . . . . 5795 1 67 . 1 1 13 13 ALA HB1 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 68 . 1 1 13 13 ALA HB2 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 69 . 1 1 13 13 ALA HB3 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 70 . 1 1 13 13 ALA H H 1 8.202 0.002 . 1 . . . . . . . . 5795 1 71 . 1 1 14 14 GLY HA2 H 1 4.265 0.003 . 2 . . . . . . . . 5795 1 72 . 1 1 14 14 GLY HA3 H 1 3.666 0.001 . 2 . . . . . . . . 5795 1 73 . 1 1 14 14 GLY H H 1 9.290 0.002 . 1 . . . . . . . . 5795 1 74 . 1 1 15 15 LEU HA H 1 4.605 0.001 . 1 . . . . . . . . 5795 1 75 . 1 1 15 15 LEU HB2 H 1 1.869 0.002 . 2 . . . . . . . . 5795 1 76 . 1 1 15 15 LEU HB3 H 1 1.245 0.003 . 2 . . . . . . . . 5795 1 77 . 1 1 15 15 LEU HD11 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 78 . 1 1 15 15 LEU HD12 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 79 . 1 1 15 15 LEU HD13 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 80 . 1 1 15 15 LEU HD21 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 81 . 1 1 15 15 LEU HD22 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 82 . 1 1 15 15 LEU HD23 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 83 . 1 1 15 15 LEU HG H 1 1.341 0.002 . 1 . . . . . . . . 5795 1 84 . 1 1 15 15 LEU H H 1 7.898 0.003 . 1 . . . . . . . . 5795 1 85 . 1 1 16 16 CYS HA H 1 5.187 0.001 . 1 . . . . . . . . 5795 1 86 . 1 1 16 16 CYS HB2 H 1 4.161 0.003 . 2 . . . . . . . . 5795 1 87 . 1 1 16 16 CYS HB3 H 1 2.346 0.004 . 2 . . . . . . . . 5795 1 88 . 1 1 16 16 CYS H H 1 9.003 0.002 . 1 . . . . . . . . 5795 1 89 . 1 1 17 17 CYS HA H 1 5.110 0.002 . 1 . . . . . . . . 5795 1 90 . 1 1 17 17 CYS HB2 H 1 2.950 0.004 . 2 . . . . . . . . 5795 1 91 . 1 1 17 17 CYS HB3 H 1 2.885 0.003 . 2 . . . . . . . . 5795 1 92 . 1 1 17 17 CYS H H 1 7.754 0.004 . 1 . . . . . . . . 5795 1 93 . 1 1 18 18 SER HA H 1 5.415 0.002 . 1 . . . . . . . . 5795 1 94 . 1 1 18 18 SER HB2 H 1 4.650 0.002 . 2 . . . . . . . . 5795 1 95 . 1 1 18 18 SER HB3 H 1 4.532 0.002 . 2 . . . . . . . . 5795 1 96 . 1 1 18 18 SER H H 1 9.637 0.002 . 1 . . . . . . . . 5795 1 97 . 1 1 19 19 ILE HA H 1 3.914 0.002 . 1 . . . . . . . . 5795 1 98 . 1 1 19 19 ILE HB H 1 1.717 0.003 . 1 . . . . . . . . 5795 1 99 . 1 1 19 19 ILE HD11 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 100 . 1 1 19 19 ILE HD12 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 101 . 1 1 19 19 ILE HD13 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 102 . 1 1 19 19 ILE HG12 H 1 0.847 0.006 . 2 . . . . . . . . 5795 1 103 . 1 1 19 19 ILE HG13 H 1 0.261 0.002 . 2 . . . . . . . . 5795 1 104 . 1 1 19 19 ILE HG21 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 105 . 1 1 19 19 ILE HG22 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 106 . 1 1 19 19 ILE HG23 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 107 . 1 1 19 19 ILE H H 1 8.581 0.001 . 1 . . . . . . . . 5795 1 108 . 1 1 20 20 TYR HA H 1 4.715 0.003 . 1 . . . . . . . . 5795 1 109 . 1 1 20 20 TYR HB2 H 1 3.617 0.001 . 2 . . . . . . . . 5795 1 110 . 1 1 20 20 TYR HB3 H 1 2.902 0.003 . 2 . . . . . . . . 5795 1 111 . 1 1 20 20 TYR HD1 H 1 7.216 0.002 . 1 . . . . . . . . 5795 1 112 . 1 1 20 20 TYR HE1 H 1 6.863 0.003 . 1 . . . . . . . . 5795 1 113 . 1 1 20 20 TYR H H 1 7.545 0.003 . 1 . . . . . . . . 5795 1 114 . 1 1 21 21 GLY HA2 H 1 4.252 0.003 . 2 . . . . . . . . 5795 1 115 . 1 1 21 21 GLY HA3 H 1 3.855 0.001 . 2 . . . . . . . . 5795 1 116 . 1 1 21 21 GLY H H 1 8.058 0.003 . 1 . . . . . . . . 5795 1 117 . 1 1 22 22 TYR HA H 1 4.904 0.005 . 1 . . . . . . . . 5795 1 118 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 1 119 . 1 1 22 22 TYR HB3 H 1 3.040 0.000 . 2 . . . . . . . . 5795 1 120 . 1 1 22 22 TYR HD1 H 1 7.068 0.003 . 1 . . . . . . . . 5795 1 121 . 1 1 22 22 TYR HE1 H 1 6.848 0.002 . 1 . . . . . . . . 5795 1 122 . 1 1 22 22 TYR H H 1 7.542 0.003 . 1 . . . . . . . . 5795 1 123 . 1 1 23 23 CYS HA H 1 5.853 0.003 . 1 . . . . . . . . 5795 1 124 . 1 1 23 23 CYS HB2 H 1 3.016 0.006 . 2 . . . . . . . . 5795 1 125 . 1 1 23 23 CYS HB3 H 1 2.704 0.002 . 2 . . . . . . . . 5795 1 126 . 1 1 23 23 CYS H H 1 8.844 0.001 . 1 . . . . . . . . 5795 1 127 . 1 1 24 24 GLY HA2 H 1 3.589 0.003 . 2 . . . . . . . . 5795 1 128 . 1 1 24 24 GLY HA3 H 1 1.740 0.002 . 2 . . . . . . . . 5795 1 129 . 1 1 24 24 GLY H H 1 8.806 0.001 . 1 . . . . . . . . 5795 1 130 . 1 1 25 25 SER HA H 1 5.105 0.003 . 1 . . . . . . . . 5795 1 131 . 1 1 25 25 SER HB2 H 1 3.842 0.003 . 2 . . . . . . . . 5795 1 132 . 1 1 25 25 SER HB3 H 1 3.724 0.002 . 2 . . . . . . . . 5795 1 133 . 1 1 25 25 SER H H 1 8.075 0.002 . 1 . . . . . . . . 5795 1 134 . 1 1 26 26 GLY HA2 H 1 4.589 0.003 . 2 . . . . . . . . 5795 1 135 . 1 1 26 26 GLY HA3 H 1 3.899 0.002 . 2 . . . . . . . . 5795 1 136 . 1 1 26 26 GLY H H 1 8.192 0.002 . 1 . . . . . . . . 5795 1 137 . 1 1 27 27 ALA HA H 1 3.984 0.003 . 1 . . . . . . . . 5795 1 138 . 1 1 27 27 ALA HB1 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 139 . 1 1 27 27 ALA HB2 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 140 . 1 1 27 27 ALA HB3 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 141 . 1 1 27 27 ALA H H 1 8.814 0.002 . 1 . . . . . . . . 5795 1 142 . 1 1 28 28 ALA HA H 1 4.017 0.002 . 1 . . . . . . . . 5795 1 143 . 1 1 28 28 ALA HB1 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 144 . 1 1 28 28 ALA HB2 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 145 . 1 1 28 28 ALA HB3 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 146 . 1 1 28 28 ALA H H 1 8.717 0.001 . 1 . . . . . . . . 5795 1 147 . 1 1 29 29 TYR HA H 1 4.273 0.003 . 1 . . . . . . . . 5795 1 148 . 1 1 29 29 TYR HB2 H 1 2.945 0.004 . 2 . . . . . . . . 5795 1 149 . 1 1 29 29 TYR HB3 H 1 2.650 0.003 . 2 . . . . . . . . 5795 1 150 . 1 1 29 29 TYR HD1 H 1 7.167 0.002 . 1 . . . . . . . . 5795 1 151 . 1 1 29 29 TYR HE1 H 1 6.756 0.003 . 1 . . . . . . . . 5795 1 152 . 1 1 29 29 TYR H H 1 7.486 0.004 . 1 . . . . . . . . 5795 1 153 . 1 1 30 30 CYS HA H 1 4.671 0.001 . 1 . . . . . . . . 5795 1 154 . 1 1 30 30 CYS HB2 H 1 3.361 0.003 . 2 . . . . . . . . 5795 1 155 . 1 1 30 30 CYS HB3 H 1 2.705 0.001 . 2 . . . . . . . . 5795 1 156 . 1 1 30 30 CYS H H 1 8.188 0.003 . 1 . . . . . . . . 5795 1 157 . 1 1 31 31 GLY HA2 H 1 4.088 0.001 . 2 . . . . . . . . 5795 1 158 . 1 1 31 31 GLY HA3 H 1 3.969 0.002 . 2 . . . . . . . . 5795 1 159 . 1 1 31 31 GLY H H 1 8.160 0.002 . 1 . . . . . . . . 5795 1 160 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 1 161 . 1 1 32 32 ALA HB1 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 162 . 1 1 32 32 ALA HB2 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 163 . 1 1 32 32 ALA HB3 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 164 . 1 1 32 32 ALA H H 1 8.510 0.002 . 1 . . . . . . . . 5795 1 165 . 1 1 33 33 GLY HA2 H 1 4.203 0.002 . 2 . . . . . . . . 5795 1 166 . 1 1 33 33 GLY HA3 H 1 3.661 0.002 . 2 . . . . . . . . 5795 1 167 . 1 1 33 33 GLY H H 1 8.784 0.002 . 1 . . . . . . . . 5795 1 168 . 1 1 34 34 ASN HA H 1 4.867 0.001 . 1 . . . . . . . . 5795 1 169 . 1 1 34 34 ASN HB2 H 1 2.942 0.001 . 2 . . . . . . . . 5795 1 170 . 1 1 34 34 ASN HB3 H 1 2.333 0.002 . 2 . . . . . . . . 5795 1 171 . 1 1 34 34 ASN HD21 H 1 7.279 0.001 . 2 . . . . . . . . 5795 1 172 . 1 1 34 34 ASN HD22 H 1 6.803 0.001 . 2 . . . . . . . . 5795 1 173 . 1 1 34 34 ASN H H 1 7.841 0.002 . 1 . . . . . . . . 5795 1 174 . 1 1 35 35 CYS HA H 1 4.651 0.004 . 1 . . . . . . . . 5795 1 175 . 1 1 35 35 CYS HB2 H 1 3.393 0.001 . 2 . . . . . . . . 5795 1 176 . 1 1 35 35 CYS HB3 H 1 2.680 0.003 . 2 . . . . . . . . 5795 1 177 . 1 1 35 35 CYS H H 1 7.532 0.002 . 1 . . . . . . . . 5795 1 178 . 1 1 36 36 ARG HA H 1 4.407 0.003 . 1 . . . . . . . . 5795 1 179 . 1 1 36 36 ARG HB2 H 1 1.898 0.003 . 2 . . . . . . . . 5795 1 180 . 1 1 36 36 ARG HB3 H 1 1.424 0.003 . 2 . . . . . . . . 5795 1 181 . 1 1 36 36 ARG HD2 H 1 3.324 0.002 . 2 . . . . . . . . 5795 1 182 . 1 1 36 36 ARG HD3 H 1 3.269 0.000 . 2 . . . . . . . . 5795 1 183 . 1 1 36 36 ARG HE H 1 7.409 0.002 . 1 . . . . . . . . 5795 1 184 . 1 1 36 36 ARG HG2 H 1 1.703 0.003 . 2 . . . . . . . . 5795 1 185 . 1 1 36 36 ARG HG3 H 1 1.564 0.002 . 2 . . . . . . . . 5795 1 186 . 1 1 36 36 ARG H H 1 10.191 0.003 . 1 . . . . . . . . 5795 1 187 . 1 1 37 37 CYS HA H 1 4.850 0.000 . 1 . . . . . . . . 5795 1 188 . 1 1 37 37 CYS HB2 H 1 4.163 0.004 . 2 . . . . . . . . 5795 1 189 . 1 1 37 37 CYS HB3 H 1 3.309 0.001 . 2 . . . . . . . . 5795 1 190 . 1 1 37 37 CYS H H 1 8.188 0.002 . 1 . . . . . . . . 5795 1 191 . 1 1 38 38 GLN HA H 1 4.038 0.003 . 1 . . . . . . . . 5795 1 192 . 1 1 38 38 GLN HB2 H 1 2.520 0.001 . 2 . . . . . . . . 5795 1 193 . 1 1 38 38 GLN HB3 H 1 2.177 0.004 . 2 . . . . . . . . 5795 1 194 . 1 1 38 38 GLN HE21 H 1 6.587 0.000 . 2 . . . . . . . . 5795 1 195 . 1 1 38 38 GLN HE22 H 1 6.034 0.002 . 2 . . . . . . . . 5795 1 196 . 1 1 38 38 GLN HG2 H 1 3.168 0.003 . 2 . . . . . . . . 5795 1 197 . 1 1 38 38 GLN H H 1 9.048 0.002 . 1 . . . . . . . . 5795 1 198 . 1 1 39 39 CYS HA H 1 4.924 0.005 . 1 . . . . . . . . 5795 1 199 . 1 1 39 39 CYS HB2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 1 200 . 1 1 39 39 CYS HB3 H 1 2.717 0.003 . 2 . . . . . . . . 5795 1 201 . 1 1 39 39 CYS H H 1 7.975 0.001 . 1 . . . . . . . . 5795 1 202 . 1 1 40 40 ARG HA H 1 4.540 0.002 . 1 . . . . . . . . 5795 1 203 . 1 1 40 40 ARG HB2 H 1 2.035 0.005 . 2 . . . . . . . . 5795 1 204 . 1 1 40 40 ARG HB3 H 1 1.734 0.002 . 2 . . . . . . . . 5795 1 205 . 1 1 40 40 ARG HD2 H 1 3.209 0.001 . 2 . . . . . . . . 5795 1 206 . 1 1 40 40 ARG HE H 1 7.198 0.003 . 1 . . . . . . . . 5795 1 207 . 1 1 40 40 ARG HG2 H 1 1.622 0.001 . 2 . . . . . . . . 5795 1 208 . 1 1 40 40 ARG H H 1 8.269 0.003 . 1 . . . . . . . . 5795 1 209 . 1 1 41 41 GLY HA2 H 1 3.955 0.002 . 2 . . . . . . . . 5795 1 210 . 1 1 41 41 GLY H H 1 8.080 0.003 . 1 . . . . . . . . 5795 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-Cond_2 _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 . . 2 $sample_2 . 5795 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 PCA HA H 1 3.509 0.003 . 1 . . . . . . . . 5795 2 2 . 1 1 1 1 PCA HB2 H 1 2.521 0.000 . 2 . . . . . . . . 5795 2 3 . 1 1 1 1 PCA HB3 H 1 2.065 0.003 . 2 . . . . . . . . 5795 2 4 . 1 1 1 1 PCA HG2 H 1 2.496 0.003 . 2 . . . . . . . . 5795 2 5 . 1 1 1 1 PCA H H 1 6.625 0.001 . 1 . . . . . . . . 5795 2 6 . 1 1 2 2 THR HA H 1 4.742 0.002 . 1 . . . . . . . . 5795 2 7 . 1 1 2 2 THR HB H 1 4.650 0.002 . 1 . . . . . . . . 5795 2 8 . 1 1 2 2 THR HG21 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 9 . 1 1 2 2 THR HG22 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 10 . 1 1 2 2 THR HG23 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 11 . 1 1 2 2 THR H H 1 8.227 0.002 . 1 . . . . . . . . 5795 2 12 . 1 1 3 3 CYS HA H 1 4.211 0.003 . 1 . . . . . . . . 5795 2 13 . 1 1 3 3 CYS HB2 H 1 2.970 0.003 . 2 . . . . . . . . 5795 2 14 . 1 1 3 3 CYS H H 1 8.530 0.001 . 1 . . . . . . . . 5795 2 15 . 1 1 4 4 ALA HA H 1 4.455 0.004 . 1 . . . . . . . . 5795 2 16 . 1 1 4 4 ALA HB1 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 17 . 1 1 4 4 ALA HB2 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 18 . 1 1 4 4 ALA HB3 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 19 . 1 1 4 4 ALA H H 1 7.948 0.002 . 1 . . . . . . . . 5795 2 20 . 1 1 5 5 SER HA H 1 4.311 0.001 . 1 . . . . . . . . 5795 2 21 . 1 1 5 5 SER HB2 H 1 4.038 0.003 . 2 . . . . . . . . 5795 2 22 . 1 1 5 5 SER H H 1 7.751 0.003 . 1 . . . . . . . . 5795 2 23 . 1 1 6 6 ARG HA H 1 4.653 0.001 . 1 . . . . . . . . 5795 2 24 . 1 1 6 6 ARG HB2 H 1 2.239 0.002 . 2 . . . . . . . . 5795 2 25 . 1 1 6 6 ARG HB3 H 1 1.466 0.003 . 2 . . . . . . . . 5795 2 26 . 1 1 6 6 ARG HD2 H 1 3.306 0.004 . 2 . . . . . . . . 5795 2 27 . 1 1 6 6 ARG HD3 H 1 3.201 0.000 . 2 . . . . . . . . 5795 2 28 . 1 1 6 6 ARG HE H 1 7.244 0.001 . 1 . . . . . . . . 5795 2 29 . 1 1 6 6 ARG HG2 H 1 1.621 0.002 . 2 . . . . . . . . 5795 2 30 . 1 1 6 6 ARG H H 1 7.821 0.002 . 1 . . . . . . . . 5795 2 31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 2 32 . 1 1 7 7 CYS HB2 H 1 3.412 0.003 . 2 . . . . . . . . 5795 2 33 . 1 1 7 7 CYS HB3 H 1 2.762 0.001 . 2 . . . . . . . . 5795 2 34 . 1 1 7 7 CYS H H 1 7.322 0.002 . 1 . . . . . . . . 5795 2 35 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 2 36 . 1 1 8 8 PRO HB2 H 1 2.451 0.000 . 2 . . . . . . . . 5795 2 37 . 1 1 8 8 PRO HB3 H 1 2.351 0.001 . 2 . . . . . . . . 5795 2 38 . 1 1 8 8 PRO HD2 H 1 3.648 0.002 . 2 . . . . . . . . 5795 2 39 . 1 1 8 8 PRO HD3 H 1 3.511 0.000 . 2 . . . . . . . . 5795 2 40 . 1 1 8 8 PRO HG2 H 1 2.033 0.001 . 2 . . . . . . . . 5795 2 41 . 1 1 8 8 PRO HG3 H 1 1.759 0.001 . 2 . . . . . . . . 5795 2 42 . 1 1 9 9 ARG HA H 1 5.130 0.003 . 1 . . . . . . . . 5795 2 43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 2 44 . 1 1 9 9 ARG HB3 H 1 1.508 0.001 . 2 . . . . . . . . 5795 2 45 . 1 1 9 9 ARG HD2 H 1 3.201 0.001 . 2 . . . . . . . . 5795 2 46 . 1 1 9 9 ARG HE H 1 7.243 0.001 . 1 . . . . . . . . 5795 2 47 . 1 1 9 9 ARG HG2 H 1 1.464 0.001 . 2 . . . . . . . . 5795 2 48 . 1 1 9 9 ARG H H 1 8.330 0.001 . 1 . . . . . . . . 5795 2 49 . 1 1 10 10 PRO HA H 1 4.514 0.004 . 1 . . . . . . . . 5795 2 50 . 1 1 10 10 PRO HB2 H 1 2.339 0.003 . 2 . . . . . . . . 5795 2 51 . 1 1 10 10 PRO HB3 H 1 1.845 0.003 . 2 . . . . . . . . 5795 2 52 . 1 1 10 10 PRO HD2 H 1 4.083 0.002 . 2 . . . . . . . . 5795 2 53 . 1 1 10 10 PRO HD3 H 1 3.550 0.003 . 2 . . . . . . . . 5795 2 54 . 1 1 10 10 PRO HG2 H 1 2.154 0.003 . 2 . . . . . . . . 5795 2 55 . 1 1 10 10 PRO HG3 H 1 1.758 0.003 . 2 . . . . . . . . 5795 2 56 . 1 1 11 11 CYS HA H 1 5.078 0.003 . 1 . . . . . . . . 5795 2 57 . 1 1 11 11 CYS HB2 H 1 3.153 0.003 . 2 . . . . . . . . 5795 2 58 . 1 1 11 11 CYS HB3 H 1 2.567 0.003 . 2 . . . . . . . . 5795 2 59 . 1 1 11 11 CYS H H 1 9.318 0.002 . 1 . . . . . . . . 5795 2 60 . 1 1 12 12 ASN HA H 1 4.482 0.002 . 1 . . . . . . . . 5795 2 61 . 1 1 12 12 ASN HB2 H 1 2.908 0.001 . 2 . . . . . . . . 5795 2 62 . 1 1 12 12 ASN HB3 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2 63 . 1 1 12 12 ASN HD21 H 1 7.629 0.002 . 2 . . . . . . . . 5795 2 64 . 1 1 12 12 ASN HD22 H 1 7.051 0.003 . 2 . . . . . . . . 5795 2 65 . 1 1 12 12 ASN H H 1 8.968 0.002 . 1 . . . . . . . . 5795 2 66 . 1 1 13 13 ALA HA H 1 3.903 0.001 . 1 . . . . . . . . 5795 2 67 . 1 1 13 13 ALA HB1 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 68 . 1 1 13 13 ALA HB2 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 69 . 1 1 13 13 ALA HB3 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 70 . 1 1 13 13 ALA H H 1 8.271 0.000 . 1 . . . . . . . . 5795 2 71 . 1 1 14 14 GLY HA2 H 1 4.270 0.003 . 2 . . . . . . . . 5795 2 72 . 1 1 14 14 GLY HA3 H 1 3.680 0.002 . 2 . . . . . . . . 5795 2 73 . 1 1 14 14 GLY H H 1 9.421 0.001 . 1 . . . . . . . . 5795 2 74 . 1 1 15 15 LEU HA H 1 4.608 0.003 . 1 . . . . . . . . 5795 2 75 . 1 1 15 15 LEU HB2 H 1 1.878 0.002 . 2 . . . . . . . . 5795 2 76 . 1 1 15 15 LEU HB3 H 1 1.240 0.004 . 2 . . . . . . . . 5795 2 77 . 1 1 15 15 LEU HD11 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 78 . 1 1 15 15 LEU HD12 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 79 . 1 1 15 15 LEU HD13 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 80 . 1 1 15 15 LEU HD21 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 81 . 1 1 15 15 LEU HD22 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 82 . 1 1 15 15 LEU HD23 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 83 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 2 84 . 1 1 15 15 LEU H H 1 7.943 0.003 . 1 . . . . . . . . 5795 2 85 . 1 1 16 16 CYS HA H 1 5.182 0.003 . 1 . . . . . . . . 5795 2 86 . 1 1 16 16 CYS HB2 H 1 4.160 0.002 . 2 . . . . . . . . 5795 2 87 . 1 1 16 16 CYS HB3 H 1 2.344 0.002 . 2 . . . . . . . . 5795 2 88 . 1 1 16 16 CYS H H 1 9.020 0.002 . 1 . . . . . . . . 5795 2 89 . 1 1 17 17 CYS HA H 1 5.112 0.002 . 1 . . . . . . . . 5795 2 90 . 1 1 17 17 CYS HB2 H 1 2.954 0.002 . 2 . . . . . . . . 5795 2 91 . 1 1 17 17 CYS HB3 H 1 2.885 0.002 . 2 . . . . . . . . 5795 2 92 . 1 1 17 17 CYS H H 1 7.780 0.003 . 1 . . . . . . . . 5795 2 93 . 1 1 18 18 SER HA H 1 5.427 0.003 . 1 . . . . . . . . 5795 2 94 . 1 1 18 18 SER HB2 H 1 4.664 0.004 . 2 . . . . . . . . 5795 2 95 . 1 1 18 18 SER HB3 H 1 4.545 0.004 . 2 . . . . . . . . 5795 2 96 . 1 1 18 18 SER H H 1 9.706 0.002 . 1 . . . . . . . . 5795 2 97 . 1 1 19 19 ILE HA H 1 3.926 0.001 . 1 . . . . . . . . 5795 2 98 . 1 1 19 19 ILE HB H 1 1.722 0.001 . 1 . . . . . . . . 5795 2 99 . 1 1 19 19 ILE HD11 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 100 . 1 1 19 19 ILE HD12 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 101 . 1 1 19 19 ILE HD13 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 102 . 1 1 19 19 ILE HG12 H 1 0.836 0.002 . 2 . . . . . . . . 5795 2 103 . 1 1 19 19 ILE HG13 H 1 0.217 0.002 . 2 . . . . . . . . 5795 2 104 . 1 1 19 19 ILE HG21 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 105 . 1 1 19 19 ILE HG22 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 106 . 1 1 19 19 ILE HG23 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 107 . 1 1 19 19 ILE H H 1 8.593 0.001 . 1 . . . . . . . . 5795 2 108 . 1 1 20 20 TYR HA H 1 4.727 0.002 . 1 . . . . . . . . 5795 2 109 . 1 1 20 20 TYR HB2 H 1 3.631 0.003 . 2 . . . . . . . . 5795 2 110 . 1 1 20 20 TYR HB3 H 1 2.912 0.003 . 2 . . . . . . . . 5795 2 111 . 1 1 20 20 TYR HD1 H 1 7.217 0.001 . 1 . . . . . . . . 5795 2 112 . 1 1 20 20 TYR HE1 H 1 6.868 0.002 . 1 . . . . . . . . 5795 2 113 . 1 1 20 20 TYR H H 1 7.587 0.001 . 1 . . . . . . . . 5795 2 114 . 1 1 21 21 GLY HA2 H 1 4.257 0.002 . 2 . . . . . . . . 5795 2 115 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 2 116 . 1 1 21 21 GLY H H 1 8.076 0.002 . 1 . . . . . . . . 5795 2 117 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 2 118 . 1 1 22 22 TYR HB3 H 1 3.065 0.001 . 2 . . . . . . . . 5795 2 119 . 1 1 22 22 TYR HD1 H 1 7.067 0.002 . 1 . . . . . . . . 5795 2 120 . 1 1 22 22 TYR HE1 H 1 6.842 0.001 . 1 . . . . . . . . 5795 2 121 . 1 1 22 22 TYR H H 1 7.586 0.002 . 1 . . . . . . . . 5795 2 122 . 1 1 23 23 CYS HA H 1 5.862 0.002 . 1 . . . . . . . . 5795 2 123 . 1 1 23 23 CYS HB2 H 1 3.002 0.006 . 2 . . . . . . . . 5795 2 124 . 1 1 23 23 CYS HB3 H 1 2.701 0.004 . 2 . . . . . . . . 5795 2 125 . 1 1 23 23 CYS H H 1 8.873 0.003 . 1 . . . . . . . . 5795 2 126 . 1 1 24 24 GLY HA2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 2 127 . 1 1 24 24 GLY HA3 H 1 1.717 0.002 . 2 . . . . . . . . 5795 2 128 . 1 1 24 24 GLY H H 1 8.837 0.002 . 1 . . . . . . . . 5795 2 129 . 1 1 25 25 SER HA H 1 5.107 0.003 . 1 . . . . . . . . 5795 2 130 . 1 1 25 25 SER HB2 H 1 3.845 0.003 . 2 . . . . . . . . 5795 2 131 . 1 1 25 25 SER HB3 H 1 3.723 0.003 . 2 . . . . . . . . 5795 2 132 . 1 1 25 25 SER H H 1 8.128 0.002 . 1 . . . . . . . . 5795 2 133 . 1 1 26 26 GLY HA2 H 1 4.583 0.001 . 2 . . . . . . . . 5795 2 134 . 1 1 26 26 GLY HA3 H 1 3.895 0.001 . 2 . . . . . . . . 5795 2 135 . 1 1 26 26 GLY H H 1 8.281 0.002 . 1 . . . . . . . . 5795 2 136 . 1 1 27 27 ALA HA H 1 3.993 0.003 . 1 . . . . . . . . 5795 2 137 . 1 1 27 27 ALA HB1 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 138 . 1 1 27 27 ALA HB2 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 139 . 1 1 27 27 ALA HB3 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 140 . 1 1 27 27 ALA H H 1 8.869 0.001 . 1 . . . . . . . . 5795 2 141 . 1 1 28 28 ALA HA H 1 4.021 0.004 . 1 . . . . . . . . 5795 2 142 . 1 1 28 28 ALA HB1 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 143 . 1 1 28 28 ALA HB2 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 144 . 1 1 28 28 ALA HB3 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 145 . 1 1 28 28 ALA H H 1 8.770 0.004 . 1 . . . . . . . . 5795 2 146 . 1 1 29 29 TYR HA H 1 4.270 0.000 . 1 . . . . . . . . 5795 2 147 . 1 1 29 29 TYR HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2 148 . 1 1 29 29 TYR HB3 H 1 2.668 0.003 . 2 . . . . . . . . 5795 2 149 . 1 1 29 29 TYR HD1 H 1 7.180 0.002 . 1 . . . . . . . . 5795 2 150 . 1 1 29 29 TYR HE1 H 1 6.757 0.003 . 1 . . . . . . . . 5795 2 151 . 1 1 29 29 TYR H H 1 7.511 0.001 . 1 . . . . . . . . 5795 2 152 . 1 1 30 30 CYS HA H 1 4.668 0.001 . 1 . . . . . . . . 5795 2 153 . 1 1 30 30 CYS HB2 H 1 3.358 0.003 . 2 . . . . . . . . 5795 2 154 . 1 1 30 30 CYS HB3 H 1 2.702 0.001 . 2 . . . . . . . . 5795 2 155 . 1 1 30 30 CYS H H 1 8.211 0.002 . 1 . . . . . . . . 5795 2 156 . 1 1 31 31 GLY HA2 H 1 4.088 0.000 . 2 . . . . . . . . 5795 2 157 . 1 1 31 31 GLY HA3 H 1 3.971 0.000 . 2 . . . . . . . . 5795 2 158 . 1 1 31 31 GLY H H 1 8.197 0.001 . 1 . . . . . . . . 5795 2 159 . 1 1 32 32 ALA HA H 1 4.155 0.004 . 1 . . . . . . . . 5795 2 160 . 1 1 32 32 ALA HB1 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 161 . 1 1 32 32 ALA HB2 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 162 . 1 1 32 32 ALA HB3 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 163 . 1 1 32 32 ALA H H 1 8.581 0.001 . 1 . . . . . . . . 5795 2 164 . 1 1 33 33 GLY HA2 H 1 4.201 0.003 . 2 . . . . . . . . 5795 2 165 . 1 1 33 33 GLY HA3 H 1 3.662 0.003 . 2 . . . . . . . . 5795 2 166 . 1 1 33 33 GLY H H 1 8.830 0.002 . 1 . . . . . . . . 5795 2 167 . 1 1 34 34 ASN HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2 168 . 1 1 34 34 ASN HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2 169 . 1 1 34 34 ASN HB3 H 1 2.339 0.001 . 2 . . . . . . . . 5795 2 170 . 1 1 34 34 ASN HD21 H 1 7.323 0.001 . 2 . . . . . . . . 5795 2 171 . 1 1 34 34 ASN HD22 H 1 6.830 0.002 . 2 . . . . . . . . 5795 2 172 . 1 1 34 34 ASN H H 1 7.870 0.002 . 1 . . . . . . . . 5795 2 173 . 1 1 35 35 CYS HA H 1 4.654 0.001 . 1 . . . . . . . . 5795 2 174 . 1 1 35 35 CYS HB2 H 1 3.398 0.001 . 2 . . . . . . . . 5795 2 175 . 1 1 35 35 CYS HB3 H 1 2.678 0.003 . 2 . . . . . . . . 5795 2 176 . 1 1 35 35 CYS H H 1 7.542 0.002 . 1 . . . . . . . . 5795 2 177 . 1 1 36 36 ARG HA H 1 4.407 0.002 . 1 . . . . . . . . 5795 2 178 . 1 1 36 36 ARG HB2 H 1 1.903 0.002 . 2 . . . . . . . . 5795 2 179 . 1 1 36 36 ARG HB3 H 1 1.419 0.003 . 2 . . . . . . . . 5795 2 180 . 1 1 36 36 ARG HD2 H 1 3.329 0.000 . 2 . . . . . . . . 5795 2 181 . 1 1 36 36 ARG HD3 H 1 3.274 0.001 . 2 . . . . . . . . 5795 2 182 . 1 1 36 36 ARG HE H 1 7.469 0.002 . 1 . . . . . . . . 5795 2 183 . 1 1 36 36 ARG HG2 H 1 1.718 0.001 . 2 . . . . . . . . 5795 2 184 . 1 1 36 36 ARG HG3 H 1 1.566 0.004 . 2 . . . . . . . . 5795 2 185 . 1 1 36 36 ARG H H 1 10.236 0.004 . 1 . . . . . . . . 5795 2 186 . 1 1 37 37 CYS HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2 187 . 1 1 37 37 CYS HB2 H 1 4.180 0.003 . 2 . . . . . . . . 5795 2 188 . 1 1 37 37 CYS HB3 H 1 3.312 0.002 . 2 . . . . . . . . 5795 2 189 . 1 1 37 37 CYS H H 1 8.213 0.002 . 1 . . . . . . . . 5795 2 190 . 1 1 38 38 GLN HA H 1 4.062 0.002 . 1 . . . . . . . . 5795 2 191 . 1 1 38 38 GLN HB2 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2 192 . 1 1 38 38 GLN HB3 H 1 2.182 0.004 . 2 . . . . . . . . 5795 2 193 . 1 1 38 38 GLN HE21 H 1 6.553 0.002 . 2 . . . . . . . . 5795 2 194 . 1 1 38 38 GLN HE22 H 1 6.042 0.002 . 2 . . . . . . . . 5795 2 195 . 1 1 38 38 GLN HG2 H 1 3.196 0.004 . 2 . . . . . . . . 5795 2 196 . 1 1 38 38 GLN H H 1 9.106 0.001 . 1 . . . . . . . . 5795 2 197 . 1 1 39 39 CYS HA H 1 4.923 0.000 . 1 . . . . . . . . 5795 2 198 . 1 1 39 39 CYS HB2 H 1 3.592 0.003 . 2 . . . . . . . . 5795 2 199 . 1 1 39 39 CYS HB3 H 1 2.716 0.002 . 2 . . . . . . . . 5795 2 200 . 1 1 39 39 CYS H H 1 8.058 0.002 . 1 . . . . . . . . 5795 2 201 . 1 1 40 40 ARG HA H 1 4.549 0.002 . 1 . . . . . . . . 5795 2 202 . 1 1 40 40 ARG HB2 H 1 2.061 0.003 . 2 . . . . . . . . 5795 2 203 . 1 1 40 40 ARG HB3 H 1 1.728 0.004 . 2 . . . . . . . . 5795 2 204 . 1 1 40 40 ARG HD2 H 1 3.208 0.002 . 2 . . . . . . . . 5795 2 205 . 1 1 40 40 ARG HE H 1 7.233 0.002 . 1 . . . . . . . . 5795 2 206 . 1 1 40 40 ARG HG2 H 1 1.610 0.009 . 2 . . . . . . . . 5795 2 207 . 1 1 40 40 ARG H H 1 8.396 0.002 . 1 . . . . . . . . 5795 2 208 . 1 1 41 41 GLY HA2 H 1 3.941 0.004 . 2 . . . . . . . . 5795 2 209 . 1 1 41 41 GLY H H 1 8.080 0.004 . 1 . . . . . . . . 5795 2 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_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5795 3 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 PCA HA H 1 3.524 0.001 . 1 . . . . . . . . 5795 3 2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 3 3 . 1 1 1 1 PCA HB3 H 1 2.062 0.005 . 2 . . . . . . . . 5795 3 4 . 1 1 1 1 PCA HG2 H 1 2.485 0.001 . 2 . . . . . . . . 5795 3 5 . 1 1 2 2 THR HA H 1 4.736 0.001 . 1 . . . . . . . . 5795 3 6 . 1 1 2 2 THR HB H 1 4.639 0.002 . 1 . . . . . . . . 5795 3 7 . 1 1 2 2 THR HG21 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 8 . 1 1 2 2 THR HG22 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 9 . 1 1 2 2 THR HG23 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 10 . 1 1 3 3 CYS HA H 1 4.216 0.001 . 1 . . . . . . . . 5795 3 11 . 1 1 3 3 CYS HB2 H 1 2.970 0.002 . 2 . . . . . . . . 5795 3 12 . 1 1 4 4 ALA HA H 1 4.443 0.003 . 1 . . . . . . . . 5795 3 13 . 1 1 4 4 ALA HB1 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 14 . 1 1 4 4 ALA HB2 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 15 . 1 1 4 4 ALA HB3 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 16 . 1 1 4 4 ALA H H 1 7.896 0.001 . 1 . . . . . . . . 5795 3 17 . 1 1 5 5 SER HA H 1 4.312 0.002 . 1 . . . . . . . . 5795 3 18 . 1 1 5 5 SER HB2 H 1 4.030 0.002 . 2 . . . . . . . . 5795 3 19 . 1 1 6 6 ARG HA H 1 4.652 0.002 . 1 . . . . . . . . 5795 3 20 . 1 1 6 6 ARG HB2 H 1 2.243 0.002 . 2 . . . . . . . . 5795 3 21 . 1 1 6 6 ARG HB3 H 1 1.475 0.003 . 2 . . . . . . . . 5795 3 22 . 1 1 6 6 ARG HD2 H 1 3.293 0.003 . 2 . . . . . . . . 5795 3 23 . 1 1 6 6 ARG HD3 H 1 3.216 0.005 . 2 . . . . . . . . 5795 3 24 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 3 25 . 1 1 6 6 ARG H H 1 7.814 0.002 . 1 . . . . . . . . 5795 3 26 . 1 1 7 7 CYS HA H 1 4.298 0.002 . 1 . . . . . . . . 5795 3 27 . 1 1 7 7 CYS HB2 H 1 3.400 0.002 . 2 . . . . . . . . 5795 3 28 . 1 1 7 7 CYS HB3 H 1 2.771 0.004 . 2 . . . . . . . . 5795 3 29 . 1 1 7 7 CYS H H 1 7.303 0.000 . 1 . . . . . . . . 5795 3 30 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 3 31 . 1 1 8 8 PRO HB2 H 1 2.451 0.002 . 2 . . . . . . . . 5795 3 32 . 1 1 8 8 PRO HB3 H 1 2.348 0.003 . 2 . . . . . . . . 5795 3 33 . 1 1 8 8 PRO HD2 H 1 3.644 0.003 . 2 . . . . . . . . 5795 3 34 . 1 1 8 8 PRO HD3 H 1 3.531 0.007 . 2 . . . . . . . . 5795 3 35 . 1 1 8 8 PRO HG2 H 1 2.030 0.001 . 2 . . . . . . . . 5795 3 36 . 1 1 8 8 PRO HG3 H 1 1.760 0.004 . 2 . . . . . . . . 5795 3 37 . 1 1 9 9 ARG HA H 1 5.133 0.002 . 1 . . . . . . . . 5795 3 38 . 1 1 9 9 ARG HB2 H 1 1.947 0.003 . 2 . . . . . . . . 5795 3 39 . 1 1 9 9 ARG HB3 H 1 1.525 0.000 . 2 . . . . . . . . 5795 3 40 . 1 1 9 9 ARG HD2 H 1 3.200 0.005 . 2 . . . . . . . . 5795 3 41 . 1 1 9 9 ARG HG2 H 1 1.444 0.000 . 2 . . . . . . . . 5795 3 42 . 1 1 10 10 PRO HA H 1 4.512 0.002 . 1 . . . . . . . . 5795 3 43 . 1 1 10 10 PRO HB2 H 1 2.342 0.003 . 2 . . . . . . . . 5795 3 44 . 1 1 10 10 PRO HB3 H 1 1.848 0.001 . 2 . . . . . . . . 5795 3 45 . 1 1 10 10 PRO HD2 H 1 4.104 0.003 . 2 . . . . . . . . 5795 3 46 . 1 1 10 10 PRO HD3 H 1 3.550 0.002 . 2 . . . . . . . . 5795 3 47 . 1 1 10 10 PRO HG2 H 1 2.162 0.003 . 2 . . . . . . . . 5795 3 48 . 1 1 10 10 PRO HG3 H 1 1.773 0.002 . 2 . . . . . . . . 5795 3 49 . 1 1 11 11 CYS HA H 1 5.067 0.002 . 1 . . . . . . . . 5795 3 50 . 1 1 11 11 CYS HB2 H 1 3.148 0.002 . 2 . . . . . . . . 5795 3 51 . 1 1 11 11 CYS HB3 H 1 2.591 0.003 . 2 . . . . . . . . 5795 3 52 . 1 1 11 11 CYS H H 1 9.330 0.002 . 1 . . . . . . . . 5795 3 53 . 1 1 12 12 ASN HA H 1 4.479 0.001 . 1 . . . . . . . . 5795 3 54 . 1 1 12 12 ASN HB2 H 1 2.895 0.002 . 2 . . . . . . . . 5795 3 55 . 1 1 12 12 ASN HB3 H 1 2.502 0.001 . 2 . . . . . . . . 5795 3 56 . 1 1 13 13 ALA HA H 1 3.891 0.001 . 1 . . . . . . . . 5795 3 57 . 1 1 13 13 ALA HB1 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 58 . 1 1 13 13 ALA HB2 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 59 . 1 1 13 13 ALA HB3 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 60 . 1 1 14 14 GLY HA2 H 1 4.295 0.003 . 2 . . . . . . . . 5795 3 61 . 1 1 14 14 GLY HA3 H 1 3.697 0.002 . 2 . . . . . . . . 5795 3 62 . 1 1 15 15 LEU HA H 1 4.604 0.002 . 1 . . . . . . . . 5795 3 63 . 1 1 15 15 LEU HB2 H 1 1.884 0.002 . 2 . . . . . . . . 5795 3 64 . 1 1 15 15 LEU HB3 H 1 1.241 0.003 . 2 . . . . . . . . 5795 3 65 . 1 1 15 15 LEU HD11 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 66 . 1 1 15 15 LEU HD12 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 67 . 1 1 15 15 LEU HD13 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 68 . 1 1 15 15 LEU HD21 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 69 . 1 1 15 15 LEU HD22 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 70 . 1 1 15 15 LEU HD23 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 71 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 3 72 . 1 1 15 15 LEU H H 1 7.964 0.002 . 1 . . . . . . . . 5795 3 73 . 1 1 16 16 CYS HA H 1 5.160 0.002 . 1 . . . . . . . . 5795 3 74 . 1 1 16 16 CYS HB2 H 1 4.142 0.002 . 2 . . . . . . . . 5795 3 75 . 1 1 16 16 CYS HB3 H 1 2.358 0.003 . 2 . . . . . . . . 5795 3 76 . 1 1 16 16 CYS H H 1 8.962 0.002 . 1 . . . . . . . . 5795 3 77 . 1 1 17 17 CYS HA H 1 5.115 0.002 . 1 . . . . . . . . 5795 3 78 . 1 1 17 17 CYS HB2 H 1 2.949 0.002 . 2 . . . . . . . . 5795 3 79 . 1 1 17 17 CYS HB3 H 1 2.890 0.003 . 2 . . . . . . . . 5795 3 80 . 1 1 17 17 CYS H H 1 7.791 0.003 . 1 . . . . . . . . 5795 3 81 . 1 1 18 18 SER HA H 1 5.433 0.002 . 1 . . . . . . . . 5795 3 82 . 1 1 18 18 SER HB2 H 1 4.655 0.002 . 2 . . . . . . . . 5795 3 83 . 1 1 18 18 SER HB3 H 1 4.537 0.003 . 2 . . . . . . . . 5795 3 84 . 1 1 18 18 SER H H 1 9.674 0.002 . 1 . . . . . . . . 5795 3 85 . 1 1 19 19 ILE HA H 1 3.922 0.002 . 1 . . . . . . . . 5795 3 86 . 1 1 19 19 ILE HB H 1 1.720 0.002 . 1 . . . . . . . . 5795 3 87 . 1 1 19 19 ILE HD11 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 88 . 1 1 19 19 ILE HD12 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 89 . 1 1 19 19 ILE HD13 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 90 . 1 1 19 19 ILE HG12 H 1 0.848 0.003 . 2 . . . . . . . . 5795 3 91 . 1 1 19 19 ILE HG13 H 1 0.254 0.002 . 2 . . . . . . . . 5795 3 92 . 1 1 19 19 ILE HG21 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 93 . 1 1 19 19 ILE HG22 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 94 . 1 1 19 19 ILE HG23 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 95 . 1 1 19 19 ILE H H 1 8.597 0.001 . 1 . . . . . . . . 5795 3 96 . 1 1 20 20 TYR HA H 1 4.722 0.002 . 1 . . . . . . . . 5795 3 97 . 1 1 20 20 TYR HB2 H 1 3.622 0.002 . 2 . . . . . . . . 5795 3 98 . 1 1 20 20 TYR HB3 H 1 2.911 0.001 . 2 . . . . . . . . 5795 3 99 . 1 1 20 20 TYR HD1 H 1 7.221 0.002 . 1 . . . . . . . . 5795 3 100 . 1 1 20 20 TYR HE1 H 1 6.870 0.001 . 1 . . . . . . . . 5795 3 101 . 1 1 21 21 GLY HA2 H 1 4.256 0.002 . 2 . . . . . . . . 5795 3 102 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 3 103 . 1 1 21 21 GLY H H 1 8.071 0.002 . 1 . . . . . . . . 5795 3 104 . 1 1 22 22 TYR HA H 1 4.893 0.003 . 1 . . . . . . . . 5795 3 105 . 1 1 22 22 TYR HB2 H 1 3.337 0.003 . 2 . . . . . . . . 5795 3 106 . 1 1 22 22 TYR HB3 H 1 3.051 0.002 . 2 . . . . . . . . 5795 3 107 . 1 1 22 22 TYR HD1 H 1 7.074 0.002 . 1 . . . . . . . . 5795 3 108 . 1 1 22 22 TYR HE1 H 1 6.848 0.003 . 1 . . . . . . . . 5795 3 109 . 1 1 22 22 TYR H H 1 7.553 0.002 . 1 . . . . . . . . 5795 3 110 . 1 1 23 23 CYS HA H 1 5.870 0.001 . 1 . . . . . . . . 5795 3 111 . 1 1 23 23 CYS HB2 H 1 3.012 0.002 . 2 . . . . . . . . 5795 3 112 . 1 1 23 23 CYS HB3 H 1 2.707 0.002 . 2 . . . . . . . . 5795 3 113 . 1 1 23 23 CYS H H 1 8.834 0.000 . 1 . . . . . . . . 5795 3 114 . 1 1 24 24 GLY HA2 H 1 3.579 0.002 . 2 . . . . . . . . 5795 3 115 . 1 1 24 24 GLY HA3 H 1 1.734 0.003 . 2 . . . . . . . . 5795 3 116 . 1 1 24 24 GLY H H 1 8.834 0.002 . 1 . . . . . . . . 5795 3 117 . 1 1 25 25 SER HA H 1 5.106 0.001 . 1 . . . . . . . . 5795 3 118 . 1 1 25 25 SER HB2 H 1 3.836 0.002 . 2 . . . . . . . . 5795 3 119 . 1 1 25 25 SER HB3 H 1 3.720 0.002 . 2 . . . . . . . . 5795 3 120 . 1 1 26 26 GLY HA2 H 1 4.582 0.003 . 2 . . . . . . . . 5795 3 121 . 1 1 26 26 GLY HA3 H 1 3.893 0.002 . 2 . . . . . . . . 5795 3 122 . 1 1 26 26 GLY H H 1 8.197 0.000 . 1 . . . . . . . . 5795 3 123 . 1 1 27 27 ALA HA H 1 3.995 0.001 . 1 . . . . . . . . 5795 3 124 . 1 1 27 27 ALA HB1 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 125 . 1 1 27 27 ALA HB2 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 126 . 1 1 27 27 ALA HB3 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 127 . 1 1 28 28 ALA HA H 1 4.019 0.001 . 1 . . . . . . . . 5795 3 128 . 1 1 28 28 ALA HB1 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 129 . 1 1 28 28 ALA HB2 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 130 . 1 1 28 28 ALA HB3 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 131 . 1 1 28 28 ALA H H 1 8.722 0.000 . 1 . . . . . . . . 5795 3 132 . 1 1 29 29 TYR HA H 1 4.276 0.003 . 1 . . . . . . . . 5795 3 133 . 1 1 29 29 TYR HB2 H 1 2.957 0.002 . 2 . . . . . . . . 5795 3 134 . 1 1 29 29 TYR HB3 H 1 2.669 0.002 . 2 . . . . . . . . 5795 3 135 . 1 1 29 29 TYR HD1 H 1 7.177 0.002 . 1 . . . . . . . . 5795 3 136 . 1 1 29 29 TYR HE1 H 1 6.760 0.001 . 1 . . . . . . . . 5795 3 137 . 1 1 29 29 TYR H H 1 7.508 0.002 . 1 . . . . . . . . 5795 3 138 . 1 1 30 30 CYS HA H 1 4.678 0.002 . 1 . . . . . . . . 5795 3 139 . 1 1 30 30 CYS HB2 H 1 3.406 0.002 . 2 . . . . . . . . 5795 3 140 . 1 1 30 30 CYS HB3 H 1 2.693 0.002 . 2 . . . . . . . . 5795 3 141 . 1 1 30 30 CYS H H 1 8.197 0.001 . 1 . . . . . . . . 5795 3 142 . 1 1 31 31 GLY HA2 H 1 4.092 0.005 . 2 . . . . . . . . 5795 3 143 . 1 1 31 31 GLY HA3 H 1 3.965 0.005 . 2 . . . . . . . . 5795 3 144 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 3 145 . 1 1 32 32 ALA HB1 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 146 . 1 1 32 32 ALA HB2 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 147 . 1 1 32 32 ALA HB3 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 148 . 1 1 33 33 GLY HA2 H 1 4.199 0.001 . 2 . . . . . . . . 5795 3 149 . 1 1 33 33 GLY HA3 H 1 3.658 0.001 . 2 . . . . . . . . 5795 3 150 . 1 1 33 33 GLY H H 1 8.782 0.000 . 1 . . . . . . . . 5795 3 151 . 1 1 34 34 ASN HA H 1 4.848 0.002 . 1 . . . . . . . . 5795 3 152 . 1 1 34 34 ASN HB2 H 1 2.947 0.003 . 2 . . . . . . . . 5795 3 153 . 1 1 34 34 ASN HB3 H 1 2.342 0.002 . 2 . . . . . . . . 5795 3 154 . 1 1 35 35 CYS HA H 1 4.656 0.002 . 1 . . . . . . . . 5795 3 155 . 1 1 35 35 CYS HB2 H 1 3.413 0.003 . 2 . . . . . . . . 5795 3 156 . 1 1 35 35 CYS HB3 H 1 2.682 0.003 . 2 . . . . . . . . 5795 3 157 . 1 1 35 35 CYS H H 1 7.506 0.000 . 1 . . . . . . . . 5795 3 158 . 1 1 36 36 ARG HA H 1 4.419 0.005 . 1 . . . . . . . . 5795 3 159 . 1 1 36 36 ARG HB2 H 1 1.908 0.002 . 2 . . . . . . . . 5795 3 160 . 1 1 36 36 ARG HB3 H 1 1.427 0.003 . 2 . . . . . . . . 5795 3 161 . 1 1 36 36 ARG HD2 H 1 3.332 0.002 . 2 . . . . . . . . 5795 3 162 . 1 1 36 36 ARG HD3 H 1 3.274 0.003 . 2 . . . . . . . . 5795 3 163 . 1 1 36 36 ARG HG2 H 1 1.714 0.002 . 2 . . . . . . . . 5795 3 164 . 1 1 36 36 ARG HG3 H 1 1.574 0.002 . 2 . . . . . . . . 5795 3 165 . 1 1 36 36 ARG H H 1 10.210 0.002 . 1 . . . . . . . . 5795 3 166 . 1 1 37 37 CYS HA H 1 4.853 0.002 . 1 . . . . . . . . 5795 3 167 . 1 1 37 37 CYS HB2 H 1 4.178 0.002 . 2 . . . . . . . . 5795 3 168 . 1 1 37 37 CYS HB3 H 1 3.324 0.002 . 2 . . . . . . . . 5795 3 169 . 1 1 37 37 CYS H H 1 8.228 0.002 . 1 . . . . . . . . 5795 3 170 . 1 1 38 38 GLN HA H 1 4.109 0.001 . 1 . . . . . . . . 5795 3 171 . 1 1 38 38 GLN HB2 H 1 2.484 0.001 . 2 . . . . . . . . 5795 3 172 . 1 1 38 38 GLN HB3 H 1 2.183 0.004 . 2 . . . . . . . . 5795 3 173 . 1 1 38 38 GLN HG2 H 1 3.227 0.003 . 2 . . . . . . . . 5795 3 174 . 1 1 39 39 CYS HA H 1 4.899 0.001 . 1 . . . . . . . . 5795 3 175 . 1 1 39 39 CYS HB2 H 1 3.623 0.002 . 2 . . . . . . . . 5795 3 176 . 1 1 39 39 CYS HB3 H 1 2.716 0.003 . 2 . . . . . . . . 5795 3 177 . 1 1 39 39 CYS H H 1 8.045 0.001 . 1 . . . . . . . . 5795 3 178 . 1 1 40 40 ARG HA H 1 4.570 0.003 . 1 . . . . . . . . 5795 3 179 . 1 1 40 40 ARG HB2 H 1 2.105 0.002 . 2 . . . . . . . . 5795 3 180 . 1 1 40 40 ARG HB3 H 1 1.725 0.001 . 2 . . . . . . . . 5795 3 181 . 1 1 40 40 ARG HD2 H 1 3.214 0.002 . 2 . . . . . . . . 5795 3 182 . 1 1 40 40 ARG HG2 H 1 1.616 0.001 . 2 . . . . . . . . 5795 3 183 . 1 1 41 41 GLY HA2 H 1 3.918 0.000 . 2 . . . . . . . . 5795 3 stop_ save_