################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17547 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _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 XEASY _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 DQF-COSY' . . . 17547 1 3 '2D 1H-1H TOCSY' . . . 17547 1 5 '2D 1H-1H NOESY' . . . 17547 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 ALA HA H 1 4.18949 0.00057 . 1 . . . A 1 ALA HA . 17547 1 2 . 1 1 1 1 ALA HB1 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB1 . 17547 1 3 . 1 1 1 1 ALA HB2 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB2 . 17547 1 4 . 1 1 1 1 ALA HB3 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB3 . 17547 1 5 . 1 1 2 2 GLN H H 1 9.15157 0.00500 . 1 . . . A 2 GLN H . 17547 1 6 . 1 1 2 2 GLN HA H 1 4.37384 0.00500 . 1 . . . A 2 GLN HA . 17547 1 7 . 1 1 2 2 GLN HB2 H 1 1.87349 0.00057 . 2 . . . A 2 GLN HB2 . 17547 1 8 . 1 1 2 2 GLN HB3 H 1 2.03849 0.00057 . 2 . . . A 2 GLN HB3 . 17547 1 9 . 1 1 2 2 GLN HG2 H 1 2.39149 0.00057 . 2 . . . A 2 GLN HG2 . 17547 1 10 . 1 1 2 2 GLN HG3 H 1 2.53149 0.00057 . 2 . . . A 2 GLN HG3 . 17547 1 11 . 1 1 2 2 GLN HE21 H 1 7.55349 0.00057 . 2 . . . A 2 GLN HE21 . 17547 1 12 . 1 1 2 2 GLN HE22 H 1 6.90149 0.00057 . 2 . . . A 2 GLN HE22 . 17547 1 13 . 1 1 3 3 ARG H H 1 8.57848 0.00057 . 1 . . . A 3 ARG H . 17547 1 14 . 1 1 3 3 ARG HA H 1 4.93249 0.00057 . 1 . . . A 3 ARG HA . 17547 1 15 . 1 1 3 3 ARG HB2 H 1 1.64949 0.00057 . 2 . . . A 3 ARG HB2 . 17547 1 16 . 1 1 3 3 ARG HB3 H 1 1.74249 0.00057 . 2 . . . A 3 ARG HB3 . 17547 1 17 . 1 1 3 3 ARG HG2 H 1 1.42449 0.00057 . 2 . . . A 3 ARG HG2 . 17547 1 18 . 1 1 3 3 ARG HG3 H 1 1.42449 0.00057 . 2 . . . A 3 ARG HG3 . 17547 1 19 . 1 1 3 3 ARG HD2 H 1 2.76149 0.00057 . 2 . . . A 3 ARG HD2 . 17547 1 20 . 1 1 3 3 ARG HD3 H 1 3.03349 0.00057 . 2 . . . A 3 ARG HD3 . 17547 1 21 . 1 1 3 3 ARG HE H 1 6.48249 0.00057 . 1 . . . A 3 ARG HE . 17547 1 22 . 1 1 4 4 CYS H H 1 8.05614 0.00500 . 1 . . . A 4 CYS H . 17547 1 23 . 1 1 4 4 CYS HA H 1 4.71775 0.00500 . 1 . . . A 4 CYS HA . 17547 1 24 . 1 1 4 4 CYS HB2 H 1 2.87249 0.00057 . 2 . . . A 4 CYS HB2 . 17547 1 25 . 1 1 4 4 CYS HB3 H 1 3.01249 0.00057 . 2 . . . A 4 CYS HB3 . 17547 1 26 . 1 1 5 5 GLY H H 1 8.57148 0.00057 . 1 . . . A 5 GLY H . 17547 1 27 . 1 1 5 5 GLY HA2 H 1 3.69549 0.00057 . 2 . . . A 5 GLY HA2 . 17547 1 28 . 1 1 5 5 GLY HA3 H 1 3.74343 0.00057 . 2 . . . A 5 GLY HA3 . 17547 1 29 . 1 1 6 6 ASP H H 1 9.32477 0.00500 . 1 . . . A 6 ASP H . 17547 1 30 . 1 1 6 6 ASP HA H 1 4.32054 0.00500 . 1 . . . A 6 ASP HA . 17547 1 31 . 1 1 6 6 ASP HB2 H 1 2.82549 0.00057 . 2 . . . A 6 ASP HB2 . 17547 1 32 . 1 1 6 6 ASP HB3 H 1 2.86149 0.00057 . 2 . . . A 6 ASP HB3 . 17547 1 33 . 1 1 7 7 GLN H H 1 8.61642 0.00500 . 1 . . . A 7 GLN H . 17547 1 34 . 1 1 7 7 GLN HA H 1 4.30277 0.00500 . 1 . . . A 7 GLN HA . 17547 1 35 . 1 1 7 7 GLN HB2 H 1 2.08849 0.00057 . 2 . . . A 7 GLN HB2 . 17547 1 36 . 1 1 7 7 GLN HB3 H 1 2.19849 0.00057 . 2 . . . A 7 GLN HB3 . 17547 1 37 . 1 1 7 7 GLN HG2 H 1 2.49149 0.00057 . 2 . . . A 7 GLN HG2 . 17547 1 38 . 1 1 7 7 GLN HG3 H 1 2.63449 0.00057 . 2 . . . A 7 GLN HG3 . 17547 1 39 . 1 1 7 7 GLN HE21 H 1 7.48949 0.00057 . 2 . . . A 7 GLN HE21 . 17547 1 40 . 1 1 7 7 GLN HE22 H 1 6.60648 0.00057 . 2 . . . A 7 GLN HE22 . 17547 1 41 . 1 1 8 8 ALA H H 1 7.80397 0.00500 . 1 . . . A 8 ALA H . 17547 1 42 . 1 1 8 8 ALA HA H 1 4.59087 0.00500 . 1 . . . A 8 ALA HA . 17547 1 43 . 1 1 8 8 ALA HB1 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB1 . 17547 1 44 . 1 1 8 8 ALA HB2 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB2 . 17547 1 45 . 1 1 8 8 ALA HB3 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB3 . 17547 1 46 . 1 1 9 9 ARG H H 1 8.67743 0.00500 . 1 . . . A 9 ARG H . 17547 1 47 . 1 1 9 9 ARG HA H 1 3.95156 0.00500 . 1 . . . A 9 ARG HA . 17547 1 48 . 1 1 9 9 ARG HB2 H 1 1.83949 0.00057 . 2 . . . A 9 ARG HB2 . 17547 1 49 . 1 1 9 9 ARG HB3 H 1 2.04149 0.00057 . 2 . . . A 9 ARG HB3 . 17547 1 50 . 1 1 9 9 ARG HG2 H 1 1.58249 0.00057 . 2 . . . A 9 ARG HG2 . 17547 1 51 . 1 1 9 9 ARG HG3 H 1 1.58249 0.00057 . 2 . . . A 9 ARG HG3 . 17547 1 52 . 1 1 9 9 ARG HD2 H 1 3.20649 0.00057 . 2 . . . A 9 ARG HD2 . 17547 1 53 . 1 1 9 9 ARG HD3 H 1 3.20649 0.00057 . 2 . . . A 9 ARG HD3 . 17547 1 54 . 1 1 9 9 ARG HE H 1 7.17648 0.00057 . 1 . . . A 9 ARG HE . 17547 1 55 . 1 1 10 10 GLY H H 1 8.41901 0.00500 . 1 . . . A 10 GLY H . 17547 1 56 . 1 1 10 10 GLY HA2 H 1 4.06028 0.00500 . 2 . . . A 10 GLY HA2 . 17547 1 57 . 1 1 10 10 GLY HA3 H 1 3.47849 0.00057 . 2 . . . A 10 GLY HA3 . 17547 1 58 . 1 1 11 11 ALA H H 1 7.36749 0.00057 . 1 . . . A 11 ALA H . 17547 1 59 . 1 1 11 11 ALA HA H 1 4.18849 0.00057 . 1 . . . A 11 ALA HA . 17547 1 60 . 1 1 11 11 ALA HB1 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB1 . 17547 1 61 . 1 1 11 11 ALA HB2 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB2 . 17547 1 62 . 1 1 11 11 ALA HB3 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB3 . 17547 1 63 . 1 1 12 12 LYS H H 1 8.50426 0.00500 . 1 . . . A 12 LYS H . 17547 1 64 . 1 1 12 12 LYS HA H 1 4.41916 0.00500 . 1 . . . A 12 LYS HA . 17547 1 65 . 1 1 12 12 LYS HB2 H 1 1.72049 0.00057 . 2 . . . A 12 LYS HB2 . 17547 1 66 . 1 1 12 12 LYS HB3 H 1 1.84449 0.00057 . 2 . . . A 12 LYS HB3 . 17547 1 67 . 1 1 12 12 LYS HG2 H 1 1.59949 0.00057 . 2 . . . A 12 LYS HG2 . 17547 1 68 . 1 1 12 12 LYS HG3 H 1 1.59949 0.00057 . 2 . . . A 12 LYS HG3 . 17547 1 69 . 1 1 12 12 LYS HD2 H 1 1.42249 0.00057 . 2 . . . A 12 LYS HD2 . 17547 1 70 . 1 1 12 12 LYS HD3 H 1 1.42249 0.00057 . 2 . . . A 12 LYS HD3 . 17547 1 71 . 1 1 12 12 LYS HE2 H 1 3.03049 0.00057 . 2 . . . A 12 LYS HE2 . 17547 1 72 . 1 1 12 12 LYS HE3 H 1 3.03049 0.00057 . 2 . . . A 12 LYS HE3 . 17547 1 73 . 1 1 12 12 LYS HZ1 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ1 . 17547 1 74 . 1 1 12 12 LYS HZ2 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ2 . 17547 1 75 . 1 1 12 12 LYS HZ3 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ3 . 17547 1 76 . 1 1 13 13 CYS H H 1 9.95449 0.00057 . 1 . . . A 13 CYS H . 17547 1 77 . 1 1 13 13 CYS HB2 H 1 2.48649 0.00057 . 2 . . . A 13 CYS HB2 . 17547 1 78 . 1 1 13 13 CYS HB3 H 1 2.86449 0.00057 . 2 . . . A 13 CYS HB3 . 17547 1 79 . 1 1 14 14 PRO HA H 1 4.57849 0.00057 . 1 . . . A 14 PRO HA . 17547 1 80 . 1 1 14 14 PRO HB2 H 1 2.34649 0.00057 . 2 . . . A 14 PRO HB2 . 17547 1 81 . 1 1 14 14 PRO HB3 H 1 1.93049 0.00057 . 2 . . . A 14 PRO HB3 . 17547 1 82 . 1 1 14 14 PRO HG2 H 1 2.10349 0.00057 . 2 . . . A 14 PRO HG2 . 17547 1 83 . 1 1 14 14 PRO HG3 H 1 1.98949 0.00057 . 2 . . . A 14 PRO HG3 . 17547 1 84 . 1 1 14 14 PRO HD2 H 1 3.43249 0.00057 . 2 . . . A 14 PRO HD2 . 17547 1 85 . 1 1 14 14 PRO HD3 H 1 3.89049 0.00057 . 2 . . . A 14 PRO HD3 . 17547 1 86 . 1 1 15 15 ASN H H 1 8.54249 0.00057 . 1 . . . A 15 ASN H . 17547 1 87 . 1 1 15 15 ASN HA H 1 4.29049 0.00057 . 1 . . . A 15 ASN HA . 17547 1 88 . 1 1 15 15 ASN HB2 H 1 2.72149 0.00057 . 2 . . . A 15 ASN HB2 . 17547 1 89 . 1 1 15 15 ASN HB3 H 1 2.81849 0.00057 . 2 . . . A 15 ASN HB3 . 17547 1 90 . 1 1 15 15 ASN HD21 H 1 7.66049 0.00057 . 2 . . . A 15 ASN HD21 . 17547 1 91 . 1 1 15 15 ASN HD22 H 1 7.00549 0.00057 . 2 . . . A 15 ASN HD22 . 17547 1 92 . 1 1 16 16 CYS H H 1 8.75499 0.00500 . 1 . . . A 16 CYS H . 17547 1 93 . 1 1 16 16 CYS HA H 1 4.43163 0.00500 . 1 . . . A 16 CYS HA . 17547 1 94 . 1 1 16 16 CYS HB2 H 1 3.38949 0.00057 . 2 . . . A 16 CYS HB2 . 17547 1 95 . 1 1 16 16 CYS HB3 H 1 3.32149 0.00057 . 2 . . . A 16 CYS HB3 . 17547 1 96 . 1 1 17 17 LEU H H 1 7.84084 0.00500 . 1 . . . A 17 LEU H . 17547 1 97 . 1 1 17 17 LEU HA H 1 4.44100 0.00500 . 1 . . . A 17 LEU HA . 17547 1 98 . 1 1 17 17 LEU HB2 H 1 1.36949 0.00057 . 2 . . . A 17 LEU HB2 . 17547 1 99 . 1 1 17 17 LEU HB3 H 1 1.76349 0.00057 . 2 . . . A 17 LEU HB3 . 17547 1 100 . 1 1 17 17 LEU HG H 1 1.65249 0.00057 . 1 . . . A 17 LEU HG . 17547 1 101 . 1 1 17 17 LEU HD11 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD11 . 17547 1 102 . 1 1 17 17 LEU HD12 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD12 . 17547 1 103 . 1 1 17 17 LEU HD13 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD13 . 17547 1 104 . 1 1 17 17 LEU HD21 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD21 . 17547 1 105 . 1 1 17 17 LEU HD22 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD22 . 17547 1 106 . 1 1 17 17 LEU HD23 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD23 . 17547 1 107 . 1 1 18 18 CYS H H 1 8.88676 0.00500 . 1 . . . A 18 CYS H . 17547 1 108 . 1 1 18 18 CYS HA H 1 5.15414 0.00500 . 1 . . . A 18 CYS HA . 17547 1 109 . 1 1 18 18 CYS HB2 H 1 2.47349 0.00057 . 2 . . . A 18 CYS HB2 . 17547 1 110 . 1 1 18 18 CYS HB3 H 1 4.12949 0.00057 . 2 . . . A 18 CYS HB3 . 17547 1 111 . 1 1 19 19 CYS H H 1 8.23141 0.00500 . 1 . . . A 19 CYS H . 17547 1 112 . 1 1 19 19 CYS HA H 1 5.06826 0.00500 . 1 . . . A 19 CYS HA . 17547 1 113 . 1 1 19 19 CYS HB2 H 1 2.80449 0.00057 . 2 . . . A 19 CYS HB2 . 17547 1 114 . 1 1 19 19 CYS HB3 H 1 3.32449 0.00057 . 2 . . . A 19 CYS HB3 . 17547 1 115 . 1 1 20 20 GLY H H 1 9.06965 0.00500 . 1 . . . A 20 GLY H . 17547 1 116 . 1 1 20 20 GLY HA2 H 1 5.01393 0.00500 . 2 . . . A 20 GLY HA2 . 17547 1 117 . 1 1 20 20 GLY HA3 H 1 4.44785 0.00500 . 2 . . . A 20 GLY HA3 . 17547 1 118 . 1 1 21 21 LYS H H 1 8.32928 0.00500 . 1 . . . A 21 LYS H . 17547 1 119 . 1 1 21 21 LYS HA H 1 3.81456 0.00500 . 1 . . . A 21 LYS HA . 17547 1 120 . 1 1 21 21 LYS HB2 H 1 1.34849 0.00057 . 2 . . . A 21 LYS HB2 . 17547 1 121 . 1 1 21 21 LYS HB3 H 1 1.62049 0.00057 . 2 . . . A 21 LYS HB3 . 17547 1 122 . 1 1 21 21 LYS HG2 H 1 0.71849 0.00057 . 2 . . . A 21 LYS HG2 . 17547 1 123 . 1 1 21 21 LYS HG3 H 1 0.79249 0.00057 . 2 . . . A 21 LYS HG3 . 17547 1 124 . 1 1 21 21 LYS HD2 H 1 1.46749 0.00057 . 2 . . . A 21 LYS HD2 . 17547 1 125 . 1 1 21 21 LYS HD3 H 1 1.46749 0.00057 . 2 . . . A 21 LYS HD3 . 17547 1 126 . 1 1 21 21 LYS HE2 H 1 2.77949 0.00057 . 2 . . . A 21 LYS HE2 . 17547 1 127 . 1 1 21 21 LYS HE3 H 1 2.77949 0.00057 . 2 . . . A 21 LYS HE3 . 17547 1 128 . 1 1 21 21 LYS HZ1 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ1 . 17547 1 129 . 1 1 21 21 LYS HZ2 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ2 . 17547 1 130 . 1 1 21 21 LYS HZ3 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ3 . 17547 1 131 . 1 1 22 22 TYR H H 1 8.39906 0.00500 . 1 . . . A 22 TYR H . 17547 1 132 . 1 1 22 22 TYR HA H 1 4.66167 0.00500 . 1 . . . A 22 TYR HA . 17547 1 133 . 1 1 22 22 TYR HB2 H 1 3.02649 0.00057 . 2 . . . A 22 TYR HB2 . 17547 1 134 . 1 1 22 22 TYR HB3 H 1 3.64749 0.00057 . 2 . . . A 22 TYR HB3 . 17547 1 135 . 1 1 22 22 TYR HD1 H 1 6.88949 0.00057 . 3 . . . A 22 TYR HD1 . 17547 1 136 . 1 1 22 22 TYR HD2 H 1 6.88949 0.00057 . 3 . . . A 22 TYR HD2 . 17547 1 137 . 1 1 22 22 TYR HE1 H 1 7.25249 0.00057 . 3 . . . A 22 TYR HE1 . 17547 1 138 . 1 1 22 22 TYR HE2 H 1 7.25249 0.00057 . 3 . . . A 22 TYR HE2 . 17547 1 139 . 1 1 23 23 GLY H H 1 8.45939 0.00500 . 1 . . . A 23 GLY H . 17547 1 140 . 1 1 23 23 GLY HA2 H 1 3.89054 0.00500 . 2 . . . A 23 GLY HA2 . 17547 1 141 . 1 1 23 23 GLY HA3 H 1 3.71433 0.00500 . 2 . . . A 23 GLY HA3 . 17547 1 142 . 1 1 24 24 PHE H H 1 7.13250 0.00057 . 1 . . . A 24 PHE H . 17547 1 143 . 1 1 24 24 PHE HA H 1 5.38262 0.00883 . 1 . . . A 24 PHE HA . 17547 1 144 . 1 1 24 24 PHE HB2 H 1 3.23848 0.00057 . 2 . . . A 24 PHE HB2 . 17547 1 145 . 1 1 24 24 PHE HB3 H 1 3.01249 0.00057 . 2 . . . A 24 PHE HB3 . 17547 1 146 . 1 1 24 24 PHE HD1 H 1 7.09499 0.01352 . 3 . . . A 24 PHE HD1 . 17547 1 147 . 1 1 24 24 PHE HD2 H 1 7.09499 0.01352 . 3 . . . A 24 PHE HD2 . 17547 1 148 . 1 1 24 24 PHE HE1 H 1 7.34748 0.00057 . 3 . . . A 24 PHE HE1 . 17547 1 149 . 1 1 24 24 PHE HE2 H 1 7.34748 0.00057 . 3 . . . A 24 PHE HE2 . 17547 1 150 . 1 1 24 24 PHE HZ H 1 7.30449 0.00057 . 1 . . . A 24 PHE HZ . 17547 1 151 . 1 1 25 25 CYS H H 1 8.69879 0.00500 . 1 . . . A 25 CYS H . 17547 1 152 . 1 1 25 25 CYS HA H 1 5.67115 0.00500 . 1 . . . A 25 CYS HA . 17547 1 153 . 1 1 25 25 CYS HB2 H 1 2.99949 0.00057 . 2 . . . A 25 CYS HB2 . 17547 1 154 . 1 1 25 25 CYS HB3 H 1 2.84349 0.00057 . 2 . . . A 25 CYS HB3 . 17547 1 155 . 1 1 26 26 GLY H H 1 9.05448 0.00057 . 1 . . . A 26 GLY H . 17547 1 156 . 1 1 26 26 GLY HA2 H 1 3.60549 0.00057 . 2 . . . A 26 GLY HA2 . 17547 1 157 . 1 1 26 26 GLY HA3 H 1 2.04349 0.00057 . 2 . . . A 26 GLY HA3 . 17547 1 158 . 1 1 27 27 SER H H 1 8.08970 0.00500 . 1 . . . A 27 SER H . 17547 1 159 . 1 1 27 27 SER HA H 1 5.25228 0.00500 . 1 . . . A 27 SER HA . 17547 1 160 . 1 1 27 27 SER HB2 H 1 3.88084 0.00500 . 2 . . . A 27 SER HB2 . 17547 1 161 . 1 1 27 27 SER HB3 H 1 3.75474 0.00500 . 2 . . . A 27 SER HB3 . 17547 1 162 . 1 1 28 28 GLY H H 1 8.41453 0.00500 . 1 . . . A 28 GLY H . 17547 1 163 . 1 1 28 28 GLY HA2 H 1 3.94712 0.00500 . 2 . . . A 28 GLY HA2 . 17547 1 164 . 1 1 28 28 GLY HA3 H 1 4.53023 0.00500 . 2 . . . A 28 GLY HA3 . 17547 1 165 . 1 1 29 29 ASP H H 1 8.95079 0.00500 . 1 . . . A 29 ASP H . 17547 1 166 . 1 1 29 29 ASP HA H 1 4.23960 0.00500 . 1 . . . A 29 ASP HA . 17547 1 167 . 1 1 29 29 ASP HB2 H 1 2.86849 0.00057 . 2 . . . A 29 ASP HB2 . 17547 1 168 . 1 1 29 29 ASP HB3 H 1 2.86849 0.00057 . 2 . . . A 29 ASP HB3 . 17547 1 169 . 1 1 30 30 ALA H H 1 8.79695 0.00500 . 1 . . . A 30 ALA H . 17547 1 170 . 1 1 30 30 ALA HA H 1 4.09909 0.00500 . 1 . . . A 30 ALA HA . 17547 1 171 . 1 1 30 30 ALA HB1 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB1 . 17547 1 172 . 1 1 30 30 ALA HB2 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB2 . 17547 1 173 . 1 1 30 30 ALA HB3 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB3 . 17547 1 174 . 1 1 31 31 TYR H H 1 7.28748 0.00057 . 1 . . . A 31 TYR H . 17547 1 175 . 1 1 31 31 TYR HA H 1 4.35949 0.00057 . 1 . . . A 31 TYR HA . 17547 1 176 . 1 1 31 31 TYR HB2 H 1 2.46349 0.00057 . 2 . . . A 31 TYR HB2 . 17547 1 177 . 1 1 31 31 TYR HB3 H 1 2.85049 0.00057 . 2 . . . A 31 TYR HB3 . 17547 1 178 . 1 1 31 31 TYR HD1 H 1 6.78449 0.00057 . 3 . . . A 31 TYR HD1 . 17547 1 179 . 1 1 31 31 TYR HD2 H 1 6.78449 0.00057 . 3 . . . A 31 TYR HD2 . 17547 1 180 . 1 1 31 31 TYR HE1 H 1 7.24646 0.00057 . 3 . . . A 31 TYR HE1 . 17547 1 181 . 1 1 31 31 TYR HE2 H 1 7.24646 0.00057 . 3 . . . A 31 TYR HE2 . 17547 1 182 . 1 1 32 32 CYS H H 1 8.20635 0.00500 . 1 . . . A 32 CYS H . 17547 1 183 . 1 1 32 32 CYS HA H 1 4.22517 0.00500 . 1 . . . A 32 CYS HA . 17547 1 184 . 1 1 32 32 CYS HB2 H 1 2.76652 0.00057 . 2 . . . A 32 CYS HB2 . 17547 1 185 . 1 1 32 32 CYS HB3 H 1 3.38455 0.00057 . 2 . . . A 32 CYS HB3 . 17547 1 186 . 1 1 33 33 GLY H H 1 7.92998 0.00500 . 1 . . . A 33 GLY H . 17547 1 187 . 1 1 33 33 GLY HA2 H 1 3.92549 0.00057 . 2 . . . A 33 GLY HA2 . 17547 1 188 . 1 1 33 33 GLY HA3 H 1 4.06351 0.00500 . 2 . . . A 33 GLY HA3 . 17547 1 189 . 1 1 34 34 ALA H H 1 8.59040 0.00500 . 1 . . . A 34 ALA H . 17547 1 190 . 1 1 34 34 ALA HA H 1 4.20739 0.00500 . 1 . . . A 34 ALA HA . 17547 1 191 . 1 1 34 34 ALA HB1 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB1 . 17547 1 192 . 1 1 34 34 ALA HB2 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB2 . 17547 1 193 . 1 1 34 34 ALA HB3 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB3 . 17547 1 194 . 1 1 35 35 GLY H H 1 8.91646 0.00500 . 1 . . . A 35 GLY H . 17547 1 195 . 1 1 35 35 GLY HA2 H 1 3.85086 0.00500 . 2 . . . A 35 GLY HA2 . 17547 1 196 . 1 1 35 35 GLY HA3 H 1 4.16232 0.00500 . 2 . . . A 35 GLY HA3 . 17547 1 197 . 1 1 36 36 SER H H 1 7.93985 0.00500 . 1 . . . A 36 SER H . 17547 1 198 . 1 1 36 36 SER HA H 1 4.52296 0.00500 . 1 . . . A 36 SER HA . 17547 1 199 . 1 1 36 36 SER HB2 H 1 3.57249 0.00057 . 2 . . . A 36 SER HB2 . 17547 1 200 . 1 1 36 36 SER HB3 H 1 3.79839 0.00500 . 2 . . . A 36 SER HB3 . 17547 1 201 . 1 1 37 37 CYS H H 1 7.58949 0.00057 . 1 . . . A 37 CYS H . 17547 1 202 . 1 1 37 37 CYS HA H 1 4.73749 0.00057 . 1 . . . A 37 CYS HA . 17547 1 203 . 1 1 37 37 CYS HB2 H 1 2.66749 0.00057 . 2 . . . A 37 CYS HB2 . 17547 1 204 . 1 1 37 37 CYS HB3 H 1 3.41249 0.00057 . 2 . . . A 37 CYS HB3 . 17547 1 205 . 1 1 38 38 GLN H H 1 9.74249 0.00057 . 1 . . . A 38 GLN H . 17547 1 206 . 1 1 38 38 GLN HB2 H 1 1.88849 0.00057 . 2 . . . A 38 GLN HB2 . 17547 1 207 . 1 1 38 38 GLN HB3 H 1 1.88849 0.00057 . 2 . . . A 38 GLN HB3 . 17547 1 208 . 1 1 38 38 GLN HG2 H 1 2.14049 0.00057 . 2 . . . A 38 GLN HG2 . 17547 1 209 . 1 1 38 38 GLN HG3 H 1 2.29949 0.00057 . 2 . . . A 38 GLN HG3 . 17547 1 210 . 1 1 38 38 GLN HE21 H 1 8.16248 0.00057 . 2 . . . A 38 GLN HE21 . 17547 1 211 . 1 1 38 38 GLN HE22 H 1 7.42149 0.00057 . 2 . . . A 38 GLN HE22 . 17547 1 212 . 1 1 39 39 SER H H 1 8.09688 0.00500 . 1 . . . A 39 SER H . 17547 1 213 . 1 1 39 39 SER HA H 1 4.48221 0.00500 . 1 . . . A 39 SER HA . 17547 1 214 . 1 1 39 39 SER HB2 H 1 3.96049 0.00057 . 2 . . . A 39 SER HB2 . 17547 1 215 . 1 1 39 39 SER HB3 H 1 4.29149 0.00057 . 2 . . . A 39 SER HB3 . 17547 1 216 . 1 1 40 40 GLN H H 1 8.99356 0.00065 . 1 . . . A 40 GLN H . 17547 1 217 . 1 1 40 40 GLN HA H 1 3.97249 0.00057 . 1 . . . A 40 GLN HA . 17547 1 218 . 1 1 40 40 GLN HB2 H 1 2.22449 0.00057 . 2 . . . A 40 GLN HB2 . 17547 1 219 . 1 1 40 40 GLN HB3 H 1 2.55849 0.00057 . 2 . . . A 40 GLN HB3 . 17547 1 220 . 1 1 40 40 GLN HG2 H 1 2.49049 0.00057 . 2 . . . A 40 GLN HG2 . 17547 1 221 . 1 1 40 40 GLN HG3 H 1 2.49049 0.00057 . 2 . . . A 40 GLN HG3 . 17547 1 222 . 1 1 40 40 GLN HE21 H 1 7.86449 0.00057 . 2 . . . A 40 GLN HE21 . 17547 1 223 . 1 1 40 40 GLN HE22 H 1 7.44449 0.00057 . 2 . . . A 40 GLN HE22 . 17547 1 224 . 1 1 41 41 CYS H H 1 8.07624 0.00500 . 1 . . . A 41 CYS H . 17547 1 225 . 1 1 41 41 CYS HA H 1 4.97012 0.00500 . 1 . . . A 41 CYS HA . 17547 1 226 . 1 1 41 41 CYS HB2 H 1 2.71049 0.00057 . 2 . . . A 41 CYS HB2 . 17547 1 227 . 1 1 41 41 CYS HB3 H 1 3.65775 0.00500 . 2 . . . A 41 CYS HB3 . 17547 1 228 . 1 1 42 42 ARG H H 1 8.08162 0.00500 . 1 . . . A 42 ARG H . 17547 1 229 . 1 1 42 42 ARG HA H 1 4.34480 0.00500 . 1 . . . A 42 ARG HA . 17547 1 230 . 1 1 42 42 ARG HB2 H 1 1.81149 0.00057 . 2 . . . A 42 ARG HB2 . 17547 1 231 . 1 1 42 42 ARG HB3 H 1 1.90949 0.00057 . 2 . . . A 42 ARG HB3 . 17547 1 232 . 1 1 42 42 ARG HG2 H 1 1.63649 0.00057 . 2 . . . A 42 ARG HG2 . 17547 1 233 . 1 1 42 42 ARG HG3 H 1 1.63649 0.00057 . 2 . . . A 42 ARG HG3 . 17547 1 234 . 1 1 42 42 ARG HD2 H 1 3.21849 0.00057 . 2 . . . A 42 ARG HD2 . 17547 1 235 . 1 1 42 42 ARG HD3 H 1 3.21849 0.00057 . 2 . . . A 42 ARG HD3 . 17547 1 236 . 1 1 42 42 ARG HE H 1 7.19949 0.00057 . 1 . . . A 42 ARG HE . 17547 1 237 . 1 1 43 43 GLY H H 1 8.38581 0.00500 . 1 . . . A 43 GLY H . 17547 1 238 . 1 1 43 43 GLY HA2 H 1 4.02148 0.00500 . 2 . . . A 43 GLY HA2 . 17547 1 239 . 1 1 43 43 GLY HA3 H 1 4.11686 0.00500 . 2 . . . A 43 GLY HA3 . 17547 1 240 . 1 1 44 44 CYS H H 1 8.41649 0.00057 . 1 . . . A 44 CYS H . 17547 1 241 . 1 1 44 44 CYS HA H 1 4.49349 0.00057 . 1 . . . A 44 CYS HA . 17547 1 242 . 1 1 44 44 CYS HB2 H 1 3.03849 0.00057 . 2 . . . A 44 CYS HB2 . 17547 1 243 . 1 1 44 44 CYS HB3 H 1 3.50049 0.00057 . 2 . . . A 44 CYS HB3 . 17547 1 stop_ save_