################################### # 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_shifts_water _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_water _Assigned_chem_shift_list.Entry_ID 4322 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $lowT _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 '1H magnitude COSY' 1 $water_sample . 4322 1 2 '1H TOCSY' 1 $water_sample . 4322 1 3 '1H NOESY' 1 $water_sample . 4322 1 4 '1H ROESY' 1 $water_sample . 4322 1 5 '1H CT-NOE spectra' 1 $water_sample . 4322 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.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 1 1 CYS HA H 1 4.48 0.01 . 1 . . . . . . . . . 4322 1 2 . 1 1 1 1 CYS HB2 H 1 3.37 0.01 . 2 . . . . . . . . . 4322 1 3 . 1 1 1 1 CYS HB3 H 1 3.14 0.01 . 2 . . . . . . . . . 4322 1 4 . 1 1 2 2 THR H H 1 9.11 0.01 . 1 . . . . . . . . . 4322 1 5 . 1 1 2 2 THR HA H 1 4.44 0.01 . 1 . . . . . . . . . 4322 1 6 . 1 1 2 2 THR HB H 1 4.13 0.01 . 1 . . . . . . . . . 4322 1 7 . 1 1 2 2 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 8 . 1 1 2 2 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 9 . 1 1 2 2 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . . 4322 1 10 . 1 1 3 3 ARG H H 1 8.79 0.01 . 1 . . . . . . . . . 4322 1 11 . 1 1 3 3 ARG HA H 1 4.63 0.01 . 1 . . . . . . . . . 4322 1 12 . 1 1 3 3 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4322 1 13 . 1 1 3 3 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . . 4322 1 14 . 1 1 3 3 ARG HG2 H 1 1.70 0.01 . 1 . . . . . . . . . 4322 1 15 . 1 1 3 3 ARG HG3 H 1 1.70 0.01 . 1 . . . . . . . . . 4322 1 16 . 1 1 3 3 ARG HD2 H 1 3.21 0.01 . 1 . . . . . . . . . 4322 1 17 . 1 1 3 3 ARG HD3 H 1 3.21 0.01 . 1 . . . . . . . . . 4322 1 18 . 1 1 3 3 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . . 4322 1 19 . 1 1 4 4 PRO HA H 1 4.41 0.01 . 1 . . . . . . . . . 4322 1 20 . 1 1 4 4 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . . 4322 1 21 . 1 1 4 4 PRO HB3 H 1 1.91 0.01 . 2 . . . . . . . . . 4322 1 22 . 1 1 4 4 PRO HG2 H 1 2.02 0.01 . 1 . . . . . . . . . 4322 1 23 . 1 1 4 4 PRO HG3 H 1 2.02 0.01 . 1 . . . . . . . . . 4322 1 24 . 1 1 4 4 PRO HD2 H 1 3.84 0.01 . 2 . . . . . . . . . 4322 1 25 . 1 1 4 4 PRO HD3 H 1 3.65 0.01 . 2 . . . . . . . . . 4322 1 26 . 1 1 5 5 ASN H H 1 8.75 0.01 . 1 . . . . . . . . . 4322 1 27 . 1 1 5 5 ASN HA H 1 4.68 0.01 . 1 . . . . . . . . . 4322 1 28 . 1 1 5 5 ASN HB2 H 1 2.85 0.01 . 2 . . . . . . . . . 4322 1 29 . 1 1 5 5 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . . 4322 1 30 . 1 1 5 5 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 1 31 . 1 1 5 5 ASN HD22 H 1 7.08 0.01 . 2 . . . . . . . . . 4322 1 32 . 1 1 6 6 ASN H H 1 8.67 0.01 . 1 . . . . . . . . . 4322 1 33 . 1 1 6 6 ASN HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 34 . 1 1 6 6 ASN HB2 H 1 2.87 0.01 . 2 . . . . . . . . . 4322 1 35 . 1 1 6 6 ASN HB3 H 1 2.79 0.01 . 2 . . . . . . . . . 4322 1 36 . 1 1 6 6 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 1 37 . 1 1 6 6 ASN HD22 H 1 7.07 0.02 . 2 . . . . . . . . . 4322 1 38 . 1 1 7 7 ASN H H 1 8.65 0.01 . 1 . . . . . . . . . 4322 1 39 . 1 1 7 7 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 4322 1 40 . 1 1 7 7 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . . 4322 1 41 . 1 1 7 7 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . . 4322 1 42 . 1 1 7 7 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . . 4322 1 43 . 1 1 7 7 ASN HD22 H 1 7.06 0.01 . 2 . . . . . . . . . 4322 1 44 . 1 1 8 8 THR H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 45 . 1 1 8 8 THR HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 46 . 1 1 8 8 THR HB H 1 4.28 0.01 . 1 . . . . . . . . . 4322 1 47 . 1 1 8 8 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 48 . 1 1 8 8 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 49 . 1 1 8 8 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . . 4322 1 50 . 1 1 9 9 ARG H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 51 . 1 1 9 9 ARG HA H 1 4.33 0.01 . 1 . . . . . . . . . 4322 1 52 . 1 1 9 9 ARG HB2 H 1 1.86 0.01 . 2 . . . . . . . . . 4322 1 53 . 1 1 9 9 ARG HB3 H 1 1.79 0.01 . 2 . . . . . . . . . 4322 1 54 . 1 1 9 9 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . . 4322 1 55 . 1 1 9 9 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . . 4322 1 56 . 1 1 9 9 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 1 57 . 1 1 9 9 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 1 58 . 1 1 9 9 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . . 4322 1 59 . 1 1 10 10 LYS H H 1 8.50 0.01 . 1 . . . . . . . . . 4322 1 60 . 1 1 10 10 LYS HA H 1 4.34 0.01 . 1 . . . . . . . . . 4322 1 61 . 1 1 10 10 LYS HB2 H 1 1.84 0.01 . 2 . . . . . . . . . 4322 1 62 . 1 1 10 10 LYS HB3 H 1 1.76 0.01 . 2 . . . . . . . . . 4322 1 63 . 1 1 10 10 LYS HG2 H 1 1.47 0.01 . 2 . . . . . . . . . 4322 1 64 . 1 1 10 10 LYS HG3 H 1 1.42 0.01 . 2 . . . . . . . . . 4322 1 65 . 1 1 10 10 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . . 4322 1 66 . 1 1 10 10 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . . 4322 1 67 . 1 1 10 10 LYS HE2 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 68 . 1 1 10 10 LYS HE3 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 69 . 1 1 10 10 LYS HZ1 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 70 . 1 1 10 10 LYS HZ2 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 71 . 1 1 10 10 LYS HZ3 H 1 7.64 0.01 . 1 . . . . . . . . . 4322 1 72 . 1 1 11 11 SER H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 73 . 1 1 11 11 SER HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 1 74 . 1 1 11 11 SER HB2 H 1 3.83 0.01 . 1 . . . . . . . . . 4322 1 75 . 1 1 11 11 SER HB3 H 1 3.83 0.01 . 1 . . . . . . . . . 4322 1 76 . 1 1 12 12 ILE H H 1 8.33 0.01 . 1 . . . . . . . . . 4322 1 77 . 1 1 12 12 ILE HA H 1 4.19 0.01 . 1 . . . . . . . . . 4322 1 78 . 1 1 12 12 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . . 4322 1 79 . 1 1 12 12 ILE HG12 H 1 1.34 0.01 . 2 . . . . . . . . . 4322 1 80 . 1 1 12 12 ILE HG13 H 1 1.13 0.01 . 2 . . . . . . . . . 4322 1 81 . 1 1 12 12 ILE HG21 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 82 . 1 1 12 12 ILE HG22 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 83 . 1 1 12 12 ILE HG23 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 1 84 . 1 1 12 12 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 85 . 1 1 12 12 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 86 . 1 1 12 12 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 87 . 1 1 13 13 HIS H H 1 8.77 0.01 . 1 . . . . . . . . . 4322 1 88 . 1 1 13 13 HIS HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 89 . 1 1 13 13 HIS HB2 H 1 3.18 0.01 . 2 . . . . . . . . . 4322 1 90 . 1 1 13 13 HIS HB3 H 1 3.10 0.01 . 2 . . . . . . . . . 4322 1 91 . 1 1 13 13 HIS HD2 H 1 7.23 0.01 . 1 . . . . . . . . . 4322 1 92 . 1 1 13 13 HIS HE1 H 1 8.57 0.01 . 1 . . . . . . . . . 4322 1 93 . 1 1 14 14 ILE H H 1 8.44 0.01 . 1 . . . . . . . . . 4322 1 94 . 1 1 14 14 ILE HA H 1 4.23 0.01 . 1 . . . . . . . . . 4322 1 95 . 1 1 14 14 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . . 4322 1 96 . 1 1 14 14 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . . 4322 1 97 . 1 1 14 14 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . . 4322 1 98 . 1 1 14 14 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 99 . 1 1 14 14 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 100 . 1 1 14 14 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 101 . 1 1 14 14 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 102 . 1 1 14 14 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 103 . 1 1 14 14 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 1 104 . 1 1 15 15 GLY H H 1 8.54 0.01 . 1 . . . . . . . . . 4322 1 105 . 1 1 15 15 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 1 106 . 1 1 15 15 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 1 107 . 1 1 16 16 PRO HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 1 108 . 1 1 16 16 PRO HB2 H 1 2.28 0.01 . 2 . . . . . . . . . 4322 1 109 . 1 1 16 16 PRO HB3 H 1 1.99 0.02 . 2 . . . . . . . . . 4322 1 110 . 1 1 16 16 PRO HG2 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 111 . 1 1 16 16 PRO HG3 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 112 . 1 1 16 16 PRO HD2 H 1 3.67 0.01 . 2 . . . . . . . . . 4322 1 113 . 1 1 16 16 PRO HD3 H 1 3.64 0.01 . 2 . . . . . . . . . 4322 1 114 . 1 1 17 17 GLY H H 1 8.72 0.01 . 1 . . . . . . . . . 4322 1 115 . 1 1 17 17 GLY HA2 H 1 3.97 0.01 . 1 . . . . . . . . . 4322 1 116 . 1 1 17 17 GLY HA3 H 1 3.97 0.01 . 1 . . . . . . . . . 4322 1 117 . 1 1 18 18 ARG H H 1 8.30 0.01 . 1 . . . . . . . . . 4322 1 118 . 1 1 18 18 ARG HA H 1 4.26 0.01 . 1 . . . . . . . . . 4322 1 119 . 1 1 18 18 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 4322 1 120 . 1 1 18 18 ARG HB3 H 1 1.70 0.01 . 2 . . . . . . . . . 4322 1 121 . 1 1 18 18 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . . 4322 1 122 . 1 1 18 18 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . . 4322 1 123 . 1 1 18 18 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . . 4322 1 124 . 1 1 18 18 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . . 4322 1 125 . 1 1 18 18 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . . 4322 1 126 . 1 1 19 19 ALA H H 1 8.43 0.01 . 1 . . . . . . . . . 4322 1 127 . 1 1 19 19 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . . 4322 1 128 . 1 1 19 19 ALA HB1 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 129 . 1 1 19 19 ALA HB2 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 130 . 1 1 19 19 ALA HB3 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 131 . 1 1 20 20 PHE H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 132 . 1 1 20 20 PHE HA H 1 4.56 0.01 . 1 . . . . . . . . . 4322 1 133 . 1 1 20 20 PHE HB2 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 134 . 1 1 20 20 PHE HB3 H 1 2.99 0.01 . 1 . . . . . . . . . 4322 1 135 . 1 1 20 20 PHE HD1 H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 136 . 1 1 20 20 PHE HD2 H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 137 . 1 1 20 20 PHE HE1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 1 138 . 1 1 20 20 PHE HE2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 1 139 . 1 1 20 20 PHE HZ H 1 7.29 0.01 . 1 . . . . . . . . . 4322 1 140 . 1 1 21 21 TYR H H 1 8.26 0.01 . 1 . . . . . . . . . 4322 1 141 . 1 1 21 21 TYR HA H 1 4.68 0.01 . 1 . . . . . . . . . 4322 1 142 . 1 1 21 21 TYR HB2 H 1 3.03 0.01 . 2 . . . . . . . . . 4322 1 143 . 1 1 21 21 TYR HB3 H 1 2.89 0.01 . 2 . . . . . . . . . 4322 1 144 . 1 1 21 21 TYR HD1 H 1 7.08 0.01 . 1 . . . . . . . . . 4322 1 145 . 1 1 21 21 TYR HD2 H 1 7.08 0.01 . 1 . . . . . . . . . 4322 1 146 . 1 1 21 21 TYR HE1 H 1 6.78 0.01 . 1 . . . . . . . . . 4322 1 147 . 1 1 21 21 TYR HE2 H 1 6.78 0.01 . 1 . . . . . . . . . 4322 1 148 . 1 1 22 22 THR H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 1 149 . 1 1 22 22 THR HA H 1 4.43 0.01 . 1 . . . . . . . . . 4322 1 150 . 1 1 22 22 THR HB H 1 4.25 0.01 . 1 . . . . . . . . . 4322 1 151 . 1 1 22 22 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 152 . 1 1 22 22 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 153 . 1 1 22 22 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . . 4322 1 154 . 1 1 23 23 THR H H 1 8.35 0.01 . 1 . . . . . . . . . 4322 1 155 . 1 1 23 23 THR HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 1 156 . 1 1 23 23 THR HB H 1 4.24 0.01 . 1 . . . . . . . . . 4322 1 157 . 1 1 23 23 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 158 . 1 1 23 23 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 159 . 1 1 23 23 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . . 4322 1 160 . 1 1 24 24 GLY H H 1 8.64 0.01 . 1 . . . . . . . . . 4322 1 161 . 1 1 24 24 GLY HA2 H 1 4.01 0.01 . 2 . . . . . . . . . 4322 1 162 . 1 1 24 24 GLY HA3 H 1 3.92 0.01 . 2 . . . . . . . . . 4322 1 163 . 1 1 25 25 GLU H H 1 8.23 0.01 . 1 . . . . . . . . . 4322 1 164 . 1 1 25 25 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . . 4322 1 165 . 1 1 25 25 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 166 . 1 1 25 25 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . . 4322 1 167 . 1 1 25 25 GLU HG2 H 1 2.43 0.01 . 1 . . . . . . . . . 4322 1 168 . 1 1 25 25 GLU HG3 H 1 2.43 0.01 . 1 . . . . . . . . . 4322 1 169 . 1 1 26 26 ILE H H 1 8.47 0.01 . 1 . . . . . . . . . 4322 1 170 . 1 1 26 26 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 1 171 . 1 1 26 26 ILE HB H 1 1.86 0.01 . 1 . . . . . . . . . 4322 1 172 . 1 1 26 26 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4322 1 173 . 1 1 26 26 ILE HG13 H 1 1.16 0.01 . 2 . . . . . . . . . 4322 1 174 . 1 1 26 26 ILE HG21 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 175 . 1 1 26 26 ILE HG22 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 176 . 1 1 26 26 ILE HG23 H 1 0.87 0.02 . 1 . . . . . . . . . 4322 1 177 . 1 1 26 26 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 178 . 1 1 26 26 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 179 . 1 1 26 26 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . . 4322 1 180 . 1 1 27 27 ILE H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 1 181 . 1 1 27 27 ILE HA H 1 4.10 0.01 . 1 . . . . . . . . . 4322 1 182 . 1 1 27 27 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . . 4322 1 183 . 1 1 27 27 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4322 1 184 . 1 1 27 27 ILE HG13 H 1 1.17 0.01 . 2 . . . . . . . . . 4322 1 185 . 1 1 27 27 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 186 . 1 1 27 27 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 187 . 1 1 27 27 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 188 . 1 1 27 27 ILE HD11 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 189 . 1 1 27 27 ILE HD12 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 190 . 1 1 27 27 ILE HD13 H 1 0.84 0.01 . 1 . . . . . . . . . 4322 1 191 . 1 1 28 28 GLY H H 1 8.63 0.01 . 1 . . . . . . . . . 4322 1 192 . 1 1 28 28 GLY HA2 H 1 3.95 0.01 . 2 . . . . . . . . . 4322 1 193 . 1 1 28 28 GLY HA3 H 1 3.85 0.01 . 2 . . . . . . . . . 4322 1 194 . 1 1 29 29 ASP H H 1 8.41 0.01 . 1 . . . . . . . . . 4322 1 195 . 1 1 29 29 ASP HA H 1 4.73 0.01 . 1 . . . . . . . . . 4322 1 196 . 1 1 29 29 ASP HB2 H 1 2.93 0.01 . 2 . . . . . . . . . 4322 1 197 . 1 1 29 29 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . . 4322 1 198 . 1 1 30 30 ILE H H 1 8.28 0.01 . 1 . . . . . . . . . 4322 1 199 . 1 1 30 30 ILE HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 1 200 . 1 1 30 30 ILE HB H 1 1.92 0.01 . 1 . . . . . . . . . 4322 1 201 . 1 1 30 30 ILE HG12 H 1 1.49 0.01 . 2 . . . . . . . . . 4322 1 202 . 1 1 30 30 ILE HG13 H 1 1.21 0.01 . 2 . . . . . . . . . 4322 1 203 . 1 1 30 30 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 204 . 1 1 30 30 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 205 . 1 1 30 30 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . . 4322 1 206 . 1 1 30 30 ILE HD11 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 207 . 1 1 30 30 ILE HD12 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 208 . 1 1 30 30 ILE HD13 H 1 0.87 0.01 . 1 . . . . . . . . . 4322 1 209 . 1 1 31 31 ARG H H 1 8.56 0.01 . 1 . . . . . . . . . 4322 1 210 . 1 1 31 31 ARG HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 211 . 1 1 31 31 ARG HB2 H 1 1.84 0.01 . 2 . . . . . . . . . 4322 1 212 . 1 1 31 31 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . . 4322 1 213 . 1 1 31 31 ARG HG2 H 1 1.67 0.01 . 2 . . . . . . . . . 4322 1 214 . 1 1 31 31 ARG HG3 H 1 1.61 0.01 . 2 . . . . . . . . . 4322 1 215 . 1 1 31 31 ARG HD2 H 1 3.20 0.01 . 1 . . . . . . . . . 4322 1 216 . 1 1 31 31 ARG HD3 H 1 3.20 0.01 . 1 . . . . . . . . . 4322 1 217 . 1 1 31 31 ARG HE H 1 7.31 0.01 . 1 . . . . . . . . . 4322 1 218 . 1 1 32 32 GLN H H 1 8.44 0.01 . 1 . . . . . . . . . 4322 1 219 . 1 1 32 32 GLN HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 1 220 . 1 1 32 32 GLN HB2 H 1 2.10 0.01 . 2 . . . . . . . . . 4322 1 221 . 1 1 32 32 GLN HB3 H 1 1.97 0.01 . 2 . . . . . . . . . 4322 1 222 . 1 1 32 32 GLN HG2 H 1 2.37 0.01 . 1 . . . . . . . . . 4322 1 223 . 1 1 32 32 GLN HG3 H 1 2.37 0.01 . 1 . . . . . . . . . 4322 1 224 . 1 1 32 32 GLN HE21 H 1 7.68 0.01 . 1 . . . . . . . . . 4322 1 225 . 1 1 32 32 GLN HE22 H 1 7.05 0.01 . 1 . . . . . . . . . 4322 1 226 . 1 1 33 33 ALA H H 1 8.52 0.01 . 1 . . . . . . . . . 4322 1 227 . 1 1 33 33 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . . 4322 1 228 . 1 1 33 33 ALA HB1 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 229 . 1 1 33 33 ALA HB2 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 230 . 1 1 33 33 ALA HB3 H 1 1.36 0.01 . 1 . . . . . . . . . 4322 1 231 . 1 1 34 34 HIS H H 1 8.62 0.01 . 1 . . . . . . . . . 4322 1 232 . 1 1 34 34 HIS HA H 1 4.75 0.01 . 1 . . . . . . . . . 4322 1 233 . 1 1 34 34 HIS HB2 H 1 3.30 0.01 . 2 . . . . . . . . . 4322 1 234 . 1 1 34 34 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . . 4322 1 235 . 1 1 34 34 HIS HD2 H 1 7.35 0.01 . 1 . . . . . . . . . 4322 1 236 . 1 1 34 34 HIS HE1 H 1 8.63 0.01 . 1 . . . . . . . . . 4322 1 237 . 1 1 35 35 CYS H H 1 8.66 0.01 . 1 . . . . . . . . . 4322 1 238 . 1 1 35 35 CYS HA H 1 4.60 0.01 . 1 . . . . . . . . . 4322 1 239 . 1 1 35 35 CYS HB2 H 1 3.34 0.01 . 2 . . . . . . . . . 4322 1 240 . 1 1 35 35 CYS HB3 H 1 3.04 0.01 . 2 . . . . . . . . . 4322 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_shifts_TFE _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shifts_TFE _Assigned_chem_shift_list.Entry_ID 4322 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $highT _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 '1H magnitude COSY' 2 $20%_TFE_sample . 4322 2 2 '1H TOCSY' 2 $20%_TFE_sample . 4322 2 3 '1H NOESY' 2 $20%_TFE_sample . 4322 2 4 '1H ROESY' 2 $20%_TFE_sample . 4322 2 5 '1H CT-NOE spectra' 2 $20%_TFE_sample . 4322 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.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 1 1 CYS HA H 1 4.53 0.01 . 1 . . . . . . . . . 4322 2 2 . 1 1 1 1 CYS HB2 H 1 3.41 0.01 . 2 . . . . . . . . . 4322 2 3 . 1 1 1 1 CYS HB3 H 1 3.22 0.01 . 2 . . . . . . . . . 4322 2 4 . 1 1 2 2 THR H H 1 9.03 0.01 . 1 . . . . . . . . . 4322 2 5 . 1 1 2 2 THR HA H 1 4.50 0.01 . 1 . . . . . . . . . 4322 2 6 . 1 1 2 2 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 4322 2 7 . 1 1 2 2 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 8 . 1 1 2 2 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 9 . 1 1 2 2 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . . 4322 2 10 . 1 1 3 3 ARG H H 1 8.55 0.01 . 1 . . . . . . . . . 4322 2 11 . 1 1 3 3 ARG HA H 1 4.70 0.01 . 1 . . . . . . . . . 4322 2 12 . 1 1 3 3 ARG HB2 H 1 1.92 0.01 . 2 . . . . . . . . . 4322 2 13 . 1 1 3 3 ARG HB3 H 1 1.78 0.01 . 2 . . . . . . . . . 4322 2 14 . 1 1 3 3 ARG HG2 H 1 1.74 0.01 . 1 . . . . . . . . . 4322 2 15 . 1 1 3 3 ARG HG3 H 1 1.74 0.01 . 1 . . . . . . . . . 4322 2 16 . 1 1 3 3 ARG HD2 H 1 3.27 0.01 . 1 . . . . . . . . . 4322 2 17 . 1 1 3 3 ARG HD3 H 1 3.27 0.01 . 1 . . . . . . . . . 4322 2 18 . 1 1 3 3 ARG HE H 1 7.35 0.01 . 1 . . . . . . . . . 4322 2 19 . 1 1 4 4 PRO HA H 1 4.47 0.01 . 1 . . . . . . . . . 4322 2 20 . 1 1 4 4 PRO HB2 H 1 2.31 0.01 . 2 . . . . . . . . . 4322 2 21 . 1 1 4 4 PRO HB3 H 1 1.96 0.01 . 2 . . . . . . . . . 4322 2 22 . 1 1 4 4 PRO HG2 H 1 2.09 0.02 . 2 . . . . . . . . . 4322 2 23 . 1 1 4 4 PRO HG3 H 1 2.04 0.02 . 2 . . . . . . . . . 4322 2 24 . 1 1 4 4 PRO HD2 H 1 3.85 0.01 . 2 . . . . . . . . . 4322 2 25 . 1 1 4 4 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . . 4322 2 26 . 1 1 5 5 ASN H H 1 8.58 0.01 . 1 . . . . . . . . . 4322 2 27 . 1 1 5 5 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 4322 2 28 . 1 1 5 5 ASN HB2 H 1 2.93 0.01 . 1 . . . . . . . . . 4322 2 29 . 1 1 5 5 ASN HB3 H 1 2.93 0.01 . 1 . . . . . . . . . 4322 2 30 . 1 1 5 5 ASN HD21 H 1 7.79 0.01 . 2 . . . . . . . . . 4322 2 31 . 1 1 5 5 ASN HD22 H 1 7.03 0.01 . 2 . . . . . . . . . 4322 2 32 . 1 1 6 6 ASN H H 1 8.64 0.01 . 1 . . . . . . . . . 4322 2 33 . 1 1 6 6 ASN HA H 1 4.71 0.01 . 1 . . . . . . . . . 4322 2 34 . 1 1 6 6 ASN HB2 H 1 2.87 0.01 . 1 . . . . . . . . . 4322 2 35 . 1 1 6 6 ASN HB3 H 1 2.87 0.01 . 1 . . . . . . . . . 4322 2 36 . 1 1 6 6 ASN HD21 H 1 7.75 0.01 . 2 . . . . . . . . . 4322 2 37 . 1 1 6 6 ASN HD22 H 1 7.01 0.01 . 2 . . . . . . . . . 4322 2 38 . 1 1 7 7 ASN H H 1 8.63 0.01 . 1 . . . . . . . . . 4322 2 39 . 1 1 7 7 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . . 4322 2 40 . 1 1 7 7 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . . 4322 2 41 . 1 1 7 7 ASN HB3 H 1 2.90 0.01 . 1 . . . . . . . . . 4322 2 42 . 1 1 7 7 ASN HD21 H 1 7.72 0.01 . 2 . . . . . . . . . 4322 2 43 . 1 1 7 7 ASN HD22 H 1 7.00 0.01 . 2 . . . . . . . . . 4322 2 44 . 1 1 8 8 THR H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 2 45 . 1 1 8 8 THR HA H 1 4.32 0.01 . 1 . . . . . . . . . 4322 2 46 . 1 1 8 8 THR HB H 1 4.27 0.01 . 1 . . . . . . . . . 4322 2 47 . 1 1 8 8 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 48 . 1 1 8 8 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 49 . 1 1 8 8 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . . 4322 2 50 . 1 1 9 9 ARG H H 1 8.33 0.01 . 1 . . . . . . . . . 4322 2 51 . 1 1 9 9 ARG HA H 1 4.28 0.01 . 1 . . . . . . . . . 4322 2 52 . 1 1 9 9 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . . 4322 2 53 . 1 1 9 9 ARG HB3 H 1 1.88 0.01 . 2 . . . . . . . . . 4322 2 54 . 1 1 9 9 ARG HG2 H 1 1.74 0.01 . 2 . . . . . . . . . 4322 2 55 . 1 1 9 9 ARG HG3 H 1 1.68 0.01 . 2 . . . . . . . . . 4322 2 56 . 1 1 9 9 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . . 4322 2 57 . 1 1 9 9 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . . 4322 2 58 . 1 1 9 9 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . . 4322 2 59 . 1 1 10 10 LYS H H 1 8.21 0.01 . 1 . . . . . . . . . 4322 2 60 . 1 1 10 10 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . . 4322 2 61 . 1 1 10 10 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . . 4322 2 62 . 1 1 10 10 LYS HB3 H 1 1.85 0.01 . 2 . . . . . . . . . 4322 2 63 . 1 1 10 10 LYS HG2 H 1 1.54 0.01 . 2 . . . . . . . . . 4322 2 64 . 1 1 10 10 LYS HG3 H 1 1.48 0.01 . 2 . . . . . . . . . 4322 2 65 . 1 1 10 10 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . . 4322 2 66 . 1 1 10 10 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . . 4322 2 67 . 1 1 10 10 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . . 4322 2 68 . 1 1 10 10 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . . 4322 2 69 . 1 1 10 10 LYS HZ1 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 70 . 1 1 10 10 LYS HZ2 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 71 . 1 1 10 10 LYS HZ3 H 1 7.70 0.01 . 1 . . . . . . . . . 4322 2 72 . 1 1 11 11 SER H H 1 8.16 0.01 . 1 . . . . . . . . . 4322 2 73 . 1 1 11 11 SER HA H 1 4.49 0.01 . 1 . . . . . . . . . 4322 2 74 . 1 1 11 11 SER HB2 H 1 3.91 0.01 . 1 . . . . . . . . . 4322 2 75 . 1 1 11 11 SER HB3 H 1 3.91 0.01 . 1 . . . . . . . . . 4322 2 76 . 1 1 12 12 ILE H H 1 7.93 0.01 . 1 . . . . . . . . . 4322 2 77 . 1 1 12 12 ILE HA H 1 4.18 0.01 . 1 . . . . . . . . . 4322 2 78 . 1 1 12 12 ILE HB H 1 1.84 0.01 . 1 . . . . . . . . . 4322 2 79 . 1 1 12 12 ILE HG12 H 1 1.45 0.01 . 2 . . . . . . . . . 4322 2 80 . 1 1 12 12 ILE HG13 H 1 1.15 0.01 . 2 . . . . . . . . . 4322 2 81 . 1 1 12 12 ILE HG21 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 82 . 1 1 12 12 ILE HG22 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 83 . 1 1 12 12 ILE HG23 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 84 . 1 1 12 12 ILE HD11 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 85 . 1 1 12 12 ILE HD12 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 86 . 1 1 12 12 ILE HD13 H 1 0.83 0.02 . 1 . . . . . . . . . 4322 2 87 . 1 1 13 13 HIS H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 2 88 . 1 1 13 13 HIS HA H 1 4.78 0.01 . 1 . . . . . . . . . 4322 2 89 . 1 1 13 13 HIS HB2 H 1 3.24 0.01 . 2 . . . . . . . . . 4322 2 90 . 1 1 13 13 HIS HB3 H 1 3.12 0.01 . 2 . . . . . . . . . 4322 2 91 . 1 1 13 13 HIS HD2 H 1 7.27 0.01 . 1 . . . . . . . . . 4322 2 92 . 1 1 13 13 HIS HE1 H 1 8.59 0.01 . 1 . . . . . . . . . 4322 2 93 . 1 1 14 14 ILE H H 1 8.22 0.01 . 1 . . . . . . . . . 4322 2 94 . 1 1 14 14 ILE HA H 1 4.30 0.01 . 1 . . . . . . . . . 4322 2 95 . 1 1 14 14 ILE HB H 1 1.87 0.01 . 1 . . . . . . . . . 4322 2 96 . 1 1 14 14 ILE HG12 H 1 1.49 0.01 . 2 . . . . . . . . . 4322 2 97 . 1 1 14 14 ILE HG13 H 1 1.17 0.01 . 2 . . . . . . . . . 4322 2 98 . 1 1 14 14 ILE HG21 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 99 . 1 1 14 14 ILE HG22 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 100 . 1 1 14 14 ILE HG23 H 1 0.94 0.01 . 1 . . . . . . . . . 4322 2 101 . 1 1 14 14 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 102 . 1 1 14 14 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 103 . 1 1 14 14 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . . 4322 2 104 . 1 1 15 15 GLY H H 1 8.19 0.01 . 1 . . . . . . . . . 4322 2 105 . 1 1 15 15 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 2 106 . 1 1 15 15 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . . 4322 2 107 . 1 1 16 16 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . . 4322 2 108 . 1 1 16 16 PRO HB2 H 1 2.29 0.01 . 2 . . . . . . . . . 4322 2 109 . 1 1 16 16 PRO HB3 H 1 2.04 0.02 . 2 . . . . . . . . . 4322 2 110 . 1 1 16 16 PRO HG2 H 1 2.06 0.01 . 1 . . . . . . . . . 4322 2 111 . 1 1 16 16 PRO HG3 H 1 2.06 0.01 . 1 . . . . . . . . . 4322 2 112 . 1 1 16 16 PRO HD2 H 1 3.71 0.01 . 2 . . . . . . . . . 4322 2 113 . 1 1 16 16 PRO HD3 H 1 3.62 0.01 . 2 . . . . . . . . . 4322 2 114 . 1 1 17 17 GLY H H 1 8.58 0.01 . 1 . . . . . . . . . 4322 2 115 . 1 1 17 17 GLY HA2 H 1 4.08 0.01 . 2 . . . . . . . . . 4322 2 116 . 1 1 17 17 GLY HA3 H 1 3.97 0.01 . 2 . . . . . . . . . 4322 2 117 . 1 1 18 18 ARG H H 1 8.21 0.01 . 1 . . . . . . . . . 4322 2 118 . 1 1 18 18 ARG HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 2 119 . 1 1 18 18 ARG HB2 H 1 1.89 0.01 . 2 . . . . . . . . . 4322 2 120 . 1 1 18 18 ARG HB3 H 1 1.83 0.01 . 2 . . . . . . . . . 4322 2 121 . 1 1 18 18 ARG HG2 H 1 1.66 0.01 . 1 . . . . . . . . . 4322 2 122 . 1 1 18 18 ARG HG3 H 1 1.66 0.01 . 1 . . . . . . . . . 4322 2 123 . 1 1 18 18 ARG HD2 H 1 3.22 0.01 . 1 . . . . . . . . . 4322 2 124 . 1 1 18 18 ARG HD3 H 1 3.22 0.01 . 1 . . . . . . . . . 4322 2 125 . 1 1 18 18 ARG HE H 1 7.27 0.01 . 1 . . . . . . . . . 4322 2 126 . 1 1 19 19 ALA H H 1 8.31 0.01 . 1 . . . . . . . . . 4322 2 127 . 1 1 19 19 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . . 4322 2 128 . 1 1 19 19 ALA HB1 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 129 . 1 1 19 19 ALA HB2 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 130 . 1 1 19 19 ALA HB3 H 1 1.34 0.01 . 1 . . . . . . . . . 4322 2 131 . 1 1 20 20 PHE H H 1 8.09 0.01 . 1 . . . . . . . . . 4322 2 132 . 1 1 20 20 PHE HA H 1 4.51 0.01 . 1 . . . . . . . . . 4322 2 133 . 1 1 20 20 PHE HB2 H 1 3.08 0.01 . 1 . . . . . . . . . 4322 2 134 . 1 1 20 20 PHE HB3 H 1 3.08 0.01 . 1 . . . . . . . . . 4322 2 135 . 1 1 20 20 PHE HD1 H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 136 . 1 1 20 20 PHE HD2 H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 137 . 1 1 20 20 PHE HE1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 138 . 1 1 20 20 PHE HE2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 139 . 1 1 20 20 PHE HZ H 1 7.31 0.01 . 1 . . . . . . . . . 4322 2 140 . 1 1 21 21 TYR H H 1 7.95 0.01 . 1 . . . . . . . . . 4322 2 141 . 1 1 21 21 TYR HA H 1 4.64 0.01 . 1 . . . . . . . . . 4322 2 142 . 1 1 21 21 TYR HB2 H 1 3.13 0.01 . 2 . . . . . . . . . 4322 2 143 . 1 1 21 21 TYR HB3 H 1 2.96 0.01 . 2 . . . . . . . . . 4322 2 144 . 1 1 21 21 TYR HD1 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 145 . 1 1 21 21 TYR HD2 H 1 7.12 0.01 . 1 . . . . . . . . . 4322 2 146 . 1 1 21 21 TYR HE1 H 1 6.84 0.01 . 1 . . . . . . . . . 4322 2 147 . 1 1 21 21 TYR HE2 H 1 6.84 0.01 . 1 . . . . . . . . . 4322 2 148 . 1 1 22 22 THR H H 1 8.12 0.01 . 1 . . . . . . . . . 4322 2 149 . 1 1 22 22 THR HA H 1 4.40 0.01 . 1 . . . . . . . . . 4322 2 150 . 1 1 22 22 THR HB H 1 4.46 0.01 . 1 . . . . . . . . . 4322 2 151 . 1 1 22 22 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 152 . 1 1 22 22 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 153 . 1 1 22 22 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . . 4322 2 154 . 1 1 23 23 THR H H 1 8.42 0.01 . 1 . . . . . . . . . 4322 2 155 . 1 1 23 23 THR HA H 1 4.01 0.01 . 1 . . . . . . . . . 4322 2 156 . 1 1 23 23 THR HB H 1 4.21 0.01 . 1 . . . . . . . . . 4322 2 157 . 1 1 23 23 THR HG21 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 158 . 1 1 23 23 THR HG22 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 159 . 1 1 23 23 THR HG23 H 1 1.30 0.01 . 1 . . . . . . . . . 4322 2 160 . 1 1 24 24 GLY H H 1 8.34 0.02 . 1 . . . . . . . . . 4322 2 161 . 1 1 24 24 GLY HA2 H 1 3.89 0.01 . 2 . . . . . . . . . 4322 2 162 . 1 1 24 24 GLY HA3 H 1 3.79 0.01 . 2 . . . . . . . . . 4322 2 163 . 1 1 25 25 GLU H H 1 7.93 0.01 . 1 . . . . . . . . . 4322 2 164 . 1 1 25 25 GLU HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 2 165 . 1 1 25 25 GLU HB2 H 1 2.32 0.01 . 2 . . . . . . . . . 4322 2 166 . 1 1 25 25 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . . 4322 2 167 . 1 1 25 25 GLU HG2 H 1 2.53 0.01 . 2 . . . . . . . . . 4322 2 168 . 1 1 25 25 GLU HG3 H 1 2.42 0.01 . 2 . . . . . . . . . 4322 2 169 . 1 1 26 26 ILE H H 1 8.05 0.01 . 1 . . . . . . . . . 4322 2 170 . 1 1 26 26 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . . 4322 2 171 . 1 1 26 26 ILE HB H 1 2.03 0.01 . 1 . . . . . . . . . 4322 2 172 . 1 1 26 26 ILE HG12 H 1 1.71 0.01 . 2 . . . . . . . . . 4322 2 173 . 1 1 26 26 ILE HG13 H 1 1.14 0.01 . 2 . . . . . . . . . 4322 2 174 . 1 1 26 26 ILE HG21 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 175 . 1 1 26 26 ILE HG22 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 176 . 1 1 26 26 ILE HG23 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 177 . 1 1 26 26 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 178 . 1 1 26 26 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 179 . 1 1 26 26 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . . 4322 2 180 . 1 1 27 27 ILE H H 1 8.43 0.01 . 1 . . . . . . . . . 4322 2 181 . 1 1 27 27 ILE HA H 1 3.81 0.01 . 1 . . . . . . . . . 4322 2 182 . 1 1 27 27 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . . 4322 2 183 . 1 1 27 27 ILE HG12 H 1 1.72 0.01 . 2 . . . . . . . . . 4322 2 184 . 1 1 27 27 ILE HG13 H 1 1.24 0.01 . 2 . . . . . . . . . 4322 2 185 . 1 1 27 27 ILE HG21 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 186 . 1 1 27 27 ILE HG22 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 187 . 1 1 27 27 ILE HG23 H 1 0.93 0.01 . 1 . . . . . . . . . 4322 2 188 . 1 1 27 27 ILE HD11 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 189 . 1 1 27 27 ILE HD12 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 190 . 1 1 27 27 ILE HD13 H 1 0.85 0.01 . 1 . . . . . . . . . 4322 2 191 . 1 1 28 28 GLY H H 1 8.16 0.02 . 1 . . . . . . . . . 4322 2 192 . 1 1 28 28 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . . 4322 2 193 . 1 1 28 28 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . . 4322 2 194 . 1 1 29 29 ASP H H 1 8.16 0.01 . 1 . . . . . . . . . 4322 2 195 . 1 1 29 29 ASP HA H 1 4.59 0.01 . 1 . . . . . . . . . 4322 2 196 . 1 1 29 29 ASP HB2 H 1 3.20 0.01 . 2 . . . . . . . . . 4322 2 197 . 1 1 29 29 ASP HB3 H 1 2.90 0.01 . 2 . . . . . . . . . 4322 2 198 . 1 1 30 30 ILE H H 1 8.48 0.01 . 1 . . . . . . . . . 4322 2 199 . 1 1 30 30 ILE HA H 1 3.83 0.01 . 1 . . . . . . . . . 4322 2 200 . 1 1 30 30 ILE HB H 1 2.05 0.01 . 1 . . . . . . . . . 4322 2 201 . 1 1 30 30 ILE HG12 H 1 1.85 0.01 . 2 . . . . . . . . . 4322 2 202 . 1 1 30 30 ILE HG13 H 1 1.16 0.02 . 2 . . . . . . . . . 4322 2 203 . 1 1 30 30 ILE HG21 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 204 . 1 1 30 30 ILE HG22 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 205 . 1 1 30 30 ILE HG23 H 1 0.95 0.01 . 1 . . . . . . . . . 4322 2 206 . 1 1 30 30 ILE HD11 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 207 . 1 1 30 30 ILE HD12 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 208 . 1 1 30 30 ILE HD13 H 1 0.86 0.01 . 1 . . . . . . . . . 4322 2 209 . 1 1 31 31 ARG H H 1 8.60 0.01 . 1 . . . . . . . . . 4322 2 210 . 1 1 31 31 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . . 4322 2 211 . 1 1 31 31 ARG HB2 H 1 1.99 0.01 . 2 . . . . . . . . . 4322 2 212 . 1 1 31 31 ARG HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 4322 2 213 . 1 1 31 31 ARG HG2 H 1 1.93 0.02 . 2 . . . . . . . . . 4322 2 214 . 1 1 31 31 ARG HG3 H 1 1.69 0.01 . 2 . . . . . . . . . 4322 2 215 . 1 1 31 31 ARG HD2 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 2 216 . 1 1 31 31 ARG HD3 H 1 3.19 0.01 . 1 . . . . . . . . . 4322 2 217 . 1 1 31 31 ARG HE H 1 7.24 0.01 . 1 . . . . . . . . . 4322 2 218 . 1 1 32 32 GLN H H 1 8.04 0.01 . 1 . . . . . . . . . 4322 2 219 . 1 1 32 32 GLN HA H 1 4.30 0.01 . 1 . . . . . . . . . 4322 2 220 . 1 1 32 32 GLN HB2 H 1 2.24 0.01 . 2 . . . . . . . . . 4322 2 221 . 1 1 32 32 GLN HB3 H 1 2.21 0.01 . 2 . . . . . . . . . 4322 2 222 . 1 1 32 32 GLN HG2 H 1 2.55 0.01 . 2 . . . . . . . . . 4322 2 223 . 1 1 32 32 GLN HG3 H 1 2.48 0.01 . 2 . . . . . . . . . 4322 2 224 . 1 1 32 32 GLN HE21 H 1 7.51 0.01 . 1 . . . . . . . . . 4322 2 225 . 1 1 32 32 GLN HE22 H 1 6.91 0.01 . 1 . . . . . . . . . 4322 2 226 . 1 1 33 33 ALA H H 1 7.96 0.01 . 1 . . . . . . . . . 4322 2 227 . 1 1 33 33 ALA HA H 1 4.31 0.01 . 1 . . . . . . . . . 4322 2 228 . 1 1 33 33 ALA HB1 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 229 . 1 1 33 33 ALA HB2 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 230 . 1 1 33 33 ALA HB3 H 1 1.49 0.01 . 1 . . . . . . . . . 4322 2 231 . 1 1 34 34 HIS H H 1 8.20 0.01 . 1 . . . . . . . . . 4322 2 232 . 1 1 34 34 HIS HA H 1 4.74 0.01 . 1 . . . . . . . . . 4322 2 233 . 1 1 34 34 HIS HB2 H 1 3.46 0.01 . 2 . . . . . . . . . 4322 2 234 . 1 1 34 34 HIS HB3 H 1 3.29 0.01 . 2 . . . . . . . . . 4322 2 235 . 1 1 34 34 HIS HD2 H 1 7.43 0.01 . 1 . . . . . . . . . 4322 2 236 . 1 1 34 34 HIS HE1 H 1 8.61 0.01 . 1 . . . . . . . . . 4322 2 237 . 1 1 35 35 CYS H H 1 8.35 0.01 . 1 . . . . . . . . . 4322 2 238 . 1 1 35 35 CYS HA H 1 4.64 0.01 . 1 . . . . . . . . . 4322 2 239 . 1 1 35 35 CYS HB2 H 1 3.41 0.01 . 2 . . . . . . . . . 4322 2 240 . 1 1 35 35 CYS HB3 H 1 3.17 0.01 . 2 . . . . . . . . . 4322 2 stop_ save_