################################### # 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 5292 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Aqueous_Buffer _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 $sample_1 . 5292 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 ASN HA H 1 4.24 0.005 . 1 . . . . . . . . 5292 1 2 . 1 1 1 1 ASN HB2 H 1 3.14 0.005 . 1 . . . . . . . . 5292 1 3 . 1 1 1 1 ASN HB3 H 1 3.14 0.005 . 1 . . . . . . . . 5292 1 4 . 1 1 1 1 ASN HD21 H 1 7.59 0.005 . 1 . . . . . . . . 5292 1 5 . 1 1 1 1 ASN HD22 H 1 6.97 0.005 . 1 . . . . . . . . 5292 1 6 . 1 1 2 2 LEU H H 1 8.625 0.005 . 1 . . . . . . . . 5292 1 7 . 1 1 2 2 LEU HA H 1 4.134 0.005 . 1 . . . . . . . . 5292 1 8 . 1 1 2 2 LEU HB2 H 1 1.799 0.005 . 1 . . . . . . . . 5292 1 9 . 1 1 2 2 LEU HB3 H 1 1.413 0.005 . 1 . . . . . . . . 5292 1 10 . 1 1 2 2 LEU HG H 1 1.778 0.005 . 1 . . . . . . . . 5292 1 11 . 1 1 2 2 LEU HD11 H 1 0.985 0.005 . 1 . . . . . . . . 5292 1 12 . 1 1 2 2 LEU HD12 H 1 0.985 0.005 . 1 . . . . . . . . 5292 1 13 . 1 1 2 2 LEU HD13 H 1 0.985 0.005 . 1 . . . . . . . . 5292 1 14 . 1 1 2 2 LEU HD21 H 1 0.915 0.005 . 1 . . . . . . . . 5292 1 15 . 1 1 2 2 LEU HD22 H 1 0.915 0.005 . 1 . . . . . . . . 5292 1 16 . 1 1 2 2 LEU HD23 H 1 0.915 0.005 . 1 . . . . . . . . 5292 1 17 . 1 1 3 3 TYR H H 1 8.989 0.005 . 1 . . . . . . . . 5292 1 18 . 1 1 3 3 TYR HA H 1 4.139 0.005 . 1 . . . . . . . . 5292 1 19 . 1 1 3 3 TYR HB2 H 1 3.090 0.005 . 1 . . . . . . . . 5292 1 20 . 1 1 3 3 TYR HB3 H 1 3.090 0.005 . 1 . . . . . . . . 5292 1 21 . 1 1 3 3 TYR HD1 H 1 7.025 0.005 . 1 . . . . . . . . 5292 1 22 . 1 1 3 3 TYR HD2 H 1 7.025 0.005 . 1 . . . . . . . . 5292 1 23 . 1 1 3 3 TYR HE1 H 1 6.815 0.005 . 1 . . . . . . . . 5292 1 24 . 1 1 3 3 TYR HE2 H 1 6.815 0.005 . 1 . . . . . . . . 5292 1 25 . 1 1 4 4 ILE H H 1 7.873 0.005 . 1 . . . . . . . . 5292 1 26 . 1 1 4 4 ILE HA H 1 3.805 0.005 . 1 . . . . . . . . 5292 1 27 . 1 1 4 4 ILE HB H 1 1.927 0.005 . 1 . . . . . . . . 5292 1 28 . 1 1 4 4 ILE HG12 H 1 1.709 0.005 . 2 . . . . . . . . 5292 1 29 . 1 1 4 4 ILE HG13 H 1 1.378 0.005 . 2 . . . . . . . . 5292 1 30 . 1 1 4 4 ILE HG21 H 1 0.966 0.005 . 1 . . . . . . . . 5292 1 31 . 1 1 4 4 ILE HG22 H 1 0.966 0.005 . 1 . . . . . . . . 5292 1 32 . 1 1 4 4 ILE HG23 H 1 0.966 0.005 . 1 . . . . . . . . 5292 1 33 . 1 1 4 4 ILE HD11 H 1 0.960 0.005 . 1 . . . . . . . . 5292 1 34 . 1 1 4 4 ILE HD12 H 1 0.960 0.005 . 1 . . . . . . . . 5292 1 35 . 1 1 4 4 ILE HD13 H 1 0.960 0.005 . 1 . . . . . . . . 5292 1 36 . 1 1 5 5 GLN H H 1 7.906 0.005 . 1 . . . . . . . . 5292 1 37 . 1 1 5 5 GLN HA H 1 3.947 0.005 . 1 . . . . . . . . 5292 1 38 . 1 1 5 5 GLN HB2 H 1 2.162 0.005 . 2 . . . . . . . . 5292 1 39 . 1 1 5 5 GLN HB3 H 1 2.089 0.005 . 2 . . . . . . . . 5292 1 40 . 1 1 5 5 GLN HG2 H 1 2.385 0.005 . 2 . . . . . . . . 5292 1 41 . 1 1 5 5 GLN HG3 H 1 2.356 0.005 . 2 . . . . . . . . 5292 1 42 . 1 1 5 5 GLN HE21 H 1 7.744 0.005 . 1 . . . . . . . . 5292 1 43 . 1 1 5 5 GLN HE22 H 1 7.063 0.005 . 1 . . . . . . . . 5292 1 44 . 1 1 6 6 TRP H H 1 8.093 0.005 . 1 . . . . . . . . 5292 1 45 . 1 1 6 6 TRP HA H 1 4.252 0.005 . 1 . . . . . . . . 5292 1 46 . 1 1 6 6 TRP HB2 H 1 3.149 0.005 . 2 . . . . . . . . 5292 1 47 . 1 1 6 6 TRP HB3 H 1 3.545 0.005 . 2 . . . . . . . . 5292 1 48 . 1 1 6 6 TRP HD1 H 1 7.036 0.005 . 1 . . . . . . . . 5292 1 49 . 1 1 6 6 TRP HE1 H 1 9.731 0.005 . 1 . . . . . . . . 5292 1 50 . 1 1 6 6 TRP HE3 H 1 7.057 0.005 . 1 . . . . . . . . 5292 1 51 . 1 1 6 6 TRP HZ2 H 1 7.224 0.005 . 1 . . . . . . . . 5292 1 52 . 1 1 6 6 TRP HZ3 H 1 7.133 0.005 . 1 . . . . . . . . 5292 1 53 . 1 1 6 6 TRP HH2 H 1 7.224 0.005 . 1 . . . . . . . . 5292 1 54 . 1 1 7 7 LEU H H 1 8.338 0.005 . 1 . . . . . . . . 5292 1 55 . 1 1 7 7 LEU HA H 1 3.468 0.005 . 1 . . . . . . . . 5292 1 56 . 1 1 7 7 LEU HB2 H 1 1.911 0.005 . 1 . . . . . . . . 5292 1 57 . 1 1 7 7 LEU HB3 H 1 1.375 0.005 . 1 . . . . . . . . 5292 1 58 . 1 1 7 7 LEU HG H 1 1.617 0.005 . 1 . . . . . . . . 5292 1 59 . 1 1 7 7 LEU HD11 H 1 0.986 0.005 . 1 . . . . . . . . 5292 1 60 . 1 1 7 7 LEU HD12 H 1 0.986 0.005 . 1 . . . . . . . . 5292 1 61 . 1 1 7 7 LEU HD13 H 1 0.986 0.005 . 1 . . . . . . . . 5292 1 62 . 1 1 7 7 LEU HD21 H 1 0.898 0.005 . 1 . . . . . . . . 5292 1 63 . 1 1 7 7 LEU HD22 H 1 0.898 0.005 . 1 . . . . . . . . 5292 1 64 . 1 1 7 7 LEU HD23 H 1 0.898 0.005 . 1 . . . . . . . . 5292 1 65 . 1 1 8 8 LYS H H 1 8.246 0.005 . 1 . . . . . . . . 5292 1 66 . 1 1 8 8 LYS HA H 1 3.963 0.005 . 1 . . . . . . . . 5292 1 67 . 1 1 8 8 LYS HB2 H 1 1.905 0.005 . 1 . . . . . . . . 5292 1 68 . 1 1 8 8 LYS HB3 H 1 1.905 0.005 . 1 . . . . . . . . 5292 1 69 . 1 1 8 8 LYS HG2 H 1 1.544 0.005 . 2 . . . . . . . . 5292 1 70 . 1 1 8 8 LYS HG3 H 1 1.433 0.005 . 2 . . . . . . . . 5292 1 71 . 1 1 8 8 LYS HD2 H 1 1.636 0.005 . 1 . . . . . . . . 5292 1 72 . 1 1 8 8 LYS HD3 H 1 1.636 0.005 . 1 . . . . . . . . 5292 1 73 . 1 1 8 8 LYS HE2 H 1 2.939 0.005 . 1 . . . . . . . . 5292 1 74 . 1 1 8 8 LYS HE3 H 1 2.939 0.005 . 1 . . . . . . . . 5292 1 75 . 1 1 8 8 LYS HZ1 H 1 7.620 0.005 . 1 . . . . . . . . 5292 1 76 . 1 1 8 8 LYS HZ2 H 1 7.620 0.005 . 1 . . . . . . . . 5292 1 77 . 1 1 8 8 LYS HZ3 H 1 7.620 0.005 . 1 . . . . . . . . 5292 1 78 . 1 1 9 9 ASP H H 1 7.991 0.005 . 1 . . . . . . . . 5292 1 79 . 1 1 9 9 ASP HA H 1 4.573 0.005 . 1 . . . . . . . . 5292 1 80 . 1 1 9 9 ASP HB2 H 1 2.988 0.005 . 1 . . . . . . . . 5292 1 81 . 1 1 9 9 ASP HB3 H 1 2.797 0.005 . 1 . . . . . . . . 5292 1 82 . 1 1 10 10 GLY H H 1 7.627 0.005 . 1 . . . . . . . . 5292 1 83 . 1 1 10 10 GLY HA2 H 1 3.504 0.005 . 1 . . . . . . . . 5292 1 84 . 1 1 10 10 GLY HA3 H 1 4.146 0.005 . 1 . . . . . . . . 5292 1 85 . 1 1 11 11 GLY H H 1 8.375 0.005 . 1 . . . . . . . . 5292 1 86 . 1 1 11 11 GLY HA2 H 1 1.048 0.005 . 1 . . . . . . . . 5292 1 87 . 1 1 11 11 GLY HA3 H 1 3.144 0.005 . 1 . . . . . . . . 5292 1 88 . 1 1 12 12 PRO HA H 1 4.598 0.005 . 1 . . . . . . . . 5292 1 89 . 1 1 12 12 PRO HB2 H 1 2.045 0.005 . 1 . . . . . . . . 5292 1 90 . 1 1 12 12 PRO HB3 H 1 2.501 0.005 . 1 . . . . . . . . 5292 1 91 . 1 1 12 12 PRO HG2 H 1 2.051 0.005 . 1 . . . . . . . . 5292 1 92 . 1 1 12 12 PRO HG3 H 1 2.137 0.005 . 1 . . . . . . . . 5292 1 93 . 1 1 12 12 PRO HD2 H 1 3.779 0.005 . 1 . . . . . . . . 5292 1 94 . 1 1 12 12 PRO HD3 H 1 3.428 0.005 . 1 . . . . . . . . 5292 1 95 . 1 1 13 13 SER H H 1 7.811 0.005 . 1 . . . . . . . . 5292 1 96 . 1 1 13 13 SER HA H 1 4.463 0.005 . 1 . . . . . . . . 5292 1 97 . 1 1 13 13 SER HB2 H 1 3.915 0.005 . 1 . . . . . . . . 5292 1 98 . 1 1 13 13 SER HB3 H 1 3.915 0.005 . 1 . . . . . . . . 5292 1 99 . 1 1 14 14 SER H H 1 8.229 0.005 . 1 . . . . . . . . 5292 1 100 . 1 1 14 14 SER HA H 1 4.179 0.005 . 1 . . . . . . . . 5292 1 101 . 1 1 14 14 SER HB2 H 1 3.545 0.005 . 1 . . . . . . . . 5292 1 102 . 1 1 14 14 SER HB3 H 1 3.874 0.005 . 1 . . . . . . . . 5292 1 103 . 1 1 15 15 GLY H H 1 8.013 0.005 . 1 . . . . . . . . 5292 1 104 . 1 1 15 15 GLY HA2 H 1 3.825 0.005 . 1 . . . . . . . . 5292 1 105 . 1 1 15 15 GLY HA3 H 1 4.256 0.005 . 1 . . . . . . . . 5292 1 106 . 1 1 16 16 ARG H H 1 8.145 0.005 . 1 . . . . . . . . 5292 1 107 . 1 1 16 16 ARG HA H 1 4.980 0.005 . 1 . . . . . . . . 5292 1 108 . 1 1 16 16 ARG HB2 H 1 1.852 0.005 . 2 . . . . . . . . 5292 1 109 . 1 1 16 16 ARG HB3 H 1 1.649 0.005 . 2 . . . . . . . . 5292 1 110 . 1 1 16 16 ARG HG2 H 1 1.850 0.005 . 2 . . . . . . . . 5292 1 111 . 1 1 16 16 ARG HG3 H 1 1.762 0.005 . 2 . . . . . . . . 5292 1 112 . 1 1 16 16 ARG HD2 H 1 3.216 0.005 . 2 . . . . . . . . 5292 1 113 . 1 1 16 16 ARG HD3 H 1 3.297 0.005 . 2 . . . . . . . . 5292 1 114 . 1 1 16 16 ARG HE H 1 7.609 0.005 . 1 . . . . . . . . 5292 1 115 . 1 1 17 17 PRO HA H 1 4.728 0.005 . 1 . . . . . . . . 5292 1 116 . 1 1 17 17 PRO HB2 H 1 1.777 0.005 . 1 . . . . . . . . 5292 1 117 . 1 1 17 17 PRO HB3 H 1 2.313 0.005 . 1 . . . . . . . . 5292 1 118 . 1 1 17 17 PRO HG2 H 1 1.997 0.005 . 1 . . . . . . . . 5292 1 119 . 1 1 17 17 PRO HG3 H 1 1.997 0.005 . 1 . . . . . . . . 5292 1 120 . 1 1 17 17 PRO HD2 H 1 3.659 0.005 . 1 . . . . . . . . 5292 1 121 . 1 1 17 17 PRO HD3 H 1 3.861 0.005 . 1 . . . . . . . . 5292 1 122 . 1 1 18 18 PRO HA H 1 2.659 0.005 . 1 . . . . . . . . 5292 1 123 . 1 1 18 18 PRO HB2 H 1 1.366 0.005 . 1 . . . . . . . . 5292 1 124 . 1 1 18 18 PRO HB3 H 1 0.474 0.005 . 1 . . . . . . . . 5292 1 125 . 1 1 18 18 PRO HG2 H 1 1.751 0.005 . 1 . . . . . . . . 5292 1 126 . 1 1 18 18 PRO HG3 H 1 1.700 0.005 . 1 . . . . . . . . 5292 1 127 . 1 1 18 18 PRO HD2 H 1 3.525 0.005 . 1 . . . . . . . . 5292 1 128 . 1 1 18 18 PRO HD3 H 1 3.516 0.005 . 1 . . . . . . . . 5292 1 129 . 1 1 19 19 PRO HA H 1 4.366 0.005 . 1 . . . . . . . . 5292 1 130 . 1 1 19 19 PRO HB2 H 1 1.973 0.005 . 1 . . . . . . . . 5292 1 131 . 1 1 19 19 PRO HB3 H 1 2.235 0.005 . 1 . . . . . . . . 5292 1 132 . 1 1 19 19 PRO HG2 H 1 1.820 0.005 . 1 . . . . . . . . 5292 1 133 . 1 1 19 19 PRO HG3 H 1 1.847 0.005 . 1 . . . . . . . . 5292 1 134 . 1 1 19 19 PRO HD2 H 1 2.986 0.005 . 1 . . . . . . . . 5292 1 135 . 1 1 19 19 PRO HD3 H 1 3.191 0.005 . 1 . . . . . . . . 5292 1 136 . 1 1 20 20 SER H H 1 8.078 0.005 . 1 . . . . . . . . 5292 1 137 . 1 1 20 20 SER HA H 1 4.230 0.005 . 1 . . . . . . . . 5292 1 138 . 1 1 20 20 SER HB2 H 1 3.808 0.005 . 1 . . . . . . . . 5292 1 139 . 1 1 20 20 SER HB3 H 1 3.808 0.005 . 1 . . . . . . . . 5292 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 5292 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $TFE _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 . 5292 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 ASN HA H 1 4.18 0.005 . 1 . . . . . . . . 5292 2 2 . 1 1 1 1 ASN HB2 H 1 3.16 0.005 . 1 . . . . . . . . 5292 2 3 . 1 1 1 1 ASN HB3 H 1 3.16 0.005 . 1 . . . . . . . . 5292 2 4 . 1 1 1 1 ASN HD21 H 1 7.45 0.005 . 1 . . . . . . . . 5292 2 5 . 1 1 1 1 ASN HD22 H 1 7.06 0.005 . 1 . . . . . . . . 5292 2 6 . 1 1 2 2 LEU H H 1 8.472 0.005 . 1 . . . . . . . . 5292 2 7 . 1 1 2 2 LEU HA H 1 4.150 0.005 . 1 . . . . . . . . 5292 2 8 . 1 1 2 2 LEU HB2 H 1 1.757 0.005 . 1 . . . . . . . . 5292 2 9 . 1 1 2 2 LEU HB3 H 1 1.506 0.005 . 1 . . . . . . . . 5292 2 10 . 1 1 2 2 LEU HG H 1 1.757 0.005 . 1 . . . . . . . . 5292 2 11 . 1 1 2 2 LEU HD11 H 1 1.003 0.005 . 2 . . . . . . . . 5292 2 12 . 1 1 2 2 LEU HD12 H 1 1.003 0.005 . 2 . . . . . . . . 5292 2 13 . 1 1 2 2 LEU HD13 H 1 1.003 0.005 . 2 . . . . . . . . 5292 2 14 . 1 1 2 2 LEU HD21 H 1 0.927 0.005 . 2 . . . . . . . . 5292 2 15 . 1 1 2 2 LEU HD22 H 1 0.927 0.005 . 2 . . . . . . . . 5292 2 16 . 1 1 2 2 LEU HD23 H 1 0.927 0.005 . 2 . . . . . . . . 5292 2 17 . 1 1 3 3 TYR H H 1 8.600 0.005 . 1 . . . . . . . . 5292 2 18 . 1 1 3 3 TYR HA H 1 4.185 0.005 . 1 . . . . . . . . 5292 2 19 . 1 1 3 3 TYR HB2 H 1 3.145 0.005 . 2 . . . . . . . . 5292 2 20 . 1 1 3 3 TYR HB3 H 1 3.032 0.005 . 2 . . . . . . . . 5292 2 21 . 1 1 3 3 TYR HD1 H 1 7.020 0.005 . 1 . . . . . . . . 5292 2 22 . 1 1 3 3 TYR HD2 H 1 7.020 0.005 . 1 . . . . . . . . 5292 2 23 . 1 1 3 3 TYR HE1 H 1 6.805 0.005 . 1 . . . . . . . . 5292 2 24 . 1 1 3 3 TYR HE2 H 1 6.805 0.005 . 1 . . . . . . . . 5292 2 25 . 1 1 4 4 ILE H H 1 7.357 0.005 . 1 . . . . . . . . 5292 2 26 . 1 1 4 4 ILE HA H 1 3.832 0.005 . 1 . . . . . . . . 5292 2 27 . 1 1 4 4 ILE HB H 1 2.062 0.005 . 1 . . . . . . . . 5292 2 28 . 1 1 4 4 ILE HG12 H 1 1.652 0.005 . 2 . . . . . . . . 5292 2 29 . 1 1 4 4 ILE HG13 H 1 1.360 0.005 . 2 . . . . . . . . 5292 2 30 . 1 1 4 4 ILE HG21 H 1 0.990 0.005 . 1 . . . . . . . . 5292 2 31 . 1 1 4 4 ILE HG22 H 1 0.990 0.005 . 1 . . . . . . . . 5292 2 32 . 1 1 4 4 ILE HG23 H 1 0.990 0.005 . 1 . . . . . . . . 5292 2 33 . 1 1 4 4 ILE HD11 H 1 0.99 0.005 . 1 . . . . . . . . 5292 2 34 . 1 1 4 4 ILE HD12 H 1 0.99 0.005 . 1 . . . . . . . . 5292 2 35 . 1 1 4 4 ILE HD13 H 1 0.99 0.005 . 1 . . . . . . . . 5292 2 36 . 1 1 5 5 GLN H H 1 7.820 0.005 . 1 . . . . . . . . 5292 2 37 . 1 1 5 5 GLN HA H 1 3.905 0.005 . 1 . . . . . . . . 5292 2 38 . 1 1 5 5 GLN HB2 H 1 2.233 0.005 . 1 . . . . . . . . 5292 2 39 . 1 1 5 5 GLN HB3 H 1 2.233 0.005 . 1 . . . . . . . . 5292 2 40 . 1 1 5 5 GLN HG2 H 1 2.412 0.005 . 1 . . . . . . . . 5292 2 41 . 1 1 5 5 GLN HG3 H 1 2.412 0.005 . 1 . . . . . . . . 5292 2 42 . 1 1 5 5 GLN HE21 H 1 7.447 0.005 . 1 . . . . . . . . 5292 2 43 . 1 1 5 5 GLN HE22 H 1 6.915 0.005 . 1 . . . . . . . . 5292 2 44 . 1 1 6 6 TRP H H 1 8.198 0.005 . 1 . . . . . . . . 5292 2 45 . 1 1 6 6 TRP HA H 1 4.200 0.005 . 1 . . . . . . . . 5292 2 46 . 1 1 6 6 TRP HB2 H 1 3.663 0.005 . 2 . . . . . . . . 5292 2 47 . 1 1 6 6 TRP HB3 H 1 3.168 0.005 . 2 . . . . . . . . 5292 2 48 . 1 1 6 6 TRP HD1 H 1 7.057 0.005 . 1 . . . . . . . . 5292 2 49 . 1 1 6 6 TRP HE1 H 1 9.855 0.005 . 1 . . . . . . . . 5292 2 50 . 1 1 6 6 TRP HE3 H 1 7.269 0.005 . 1 . . . . . . . . 5292 2 51 . 1 1 6 6 TRP HZ2 H 1 7.215 0.005 . 1 . . . . . . . . 5292 2 52 . 1 1 6 6 TRP HZ3 H 1 7.155 0.005 . 1 . . . . . . . . 5292 2 53 . 1 1 6 6 TRP HH2 H 1 7.149 0.005 . 1 . . . . . . . . 5292 2 54 . 1 1 7 7 LEU H H 1 8.391 0.005 . 1 . . . . . . . . 5292 2 55 . 1 1 7 7 LEU HA H 1 3.478 0.005 . 1 . . . . . . . . 5292 2 56 . 1 1 7 7 LEU HB2 H 1 2.136 0.005 . 1 . . . . . . . . 5292 2 57 . 1 1 7 7 LEU HB3 H 1 1.378 0.005 . 1 . . . . . . . . 5292 2 58 . 1 1 7 7 LEU HG H 1 1.882 0.005 . 1 . . . . . . . . 5292 2 59 . 1 1 7 7 LEU HD11 H 1 0.986 0.005 . 1 . . . . . . . . 5292 2 60 . 1 1 7 7 LEU HD12 H 1 0.986 0.005 . 1 . . . . . . . . 5292 2 61 . 1 1 7 7 LEU HD13 H 1 0.986 0.005 . 1 . . . . . . . . 5292 2 62 . 1 1 7 7 LEU HD21 H 1 0.898 0.005 . 1 . . . . . . . . 5292 2 63 . 1 1 7 7 LEU HD22 H 1 0.898 0.005 . 1 . . . . . . . . 5292 2 64 . 1 1 7 7 LEU HD23 H 1 0.898 0.005 . 1 . . . . . . . . 5292 2 65 . 1 1 8 8 LYS H H 1 8.762 0.005 . 1 . . . . . . . . 5292 2 66 . 1 1 8 8 LYS HA H 1 3.917 0.005 . 1 . . . . . . . . 5292 2 67 . 1 1 8 8 LYS HB2 H 1 1.950 0.005 . 1 . . . . . . . . 5292 2 68 . 1 1 8 8 LYS HB3 H 1 1.950 0.005 . 1 . . . . . . . . 5292 2 69 . 1 1 8 8 LYS HG2 H 1 1.446 0.005 . 1 . . . . . . . . 5292 2 70 . 1 1 8 8 LYS HG3 H 1 1.446 0.005 . 1 . . . . . . . . 5292 2 71 . 1 1 8 8 LYS HD2 H 1 1.661 0.005 . 1 . . . . . . . . 5292 2 72 . 1 1 8 8 LYS HD3 H 1 1.661 0.005 . 1 . . . . . . . . 5292 2 73 . 1 1 8 8 LYS HE2 H 1 2.933 0.005 . 1 . . . . . . . . 5292 2 74 . 1 1 8 8 LYS HE3 H 1 2.933 0.005 . 1 . . . . . . . . 5292 2 75 . 1 1 9 9 ASP H H 1 7.883 0.005 . 1 . . . . . . . . 5292 2 76 . 1 1 9 9 ASP HA H 1 4.674 0.005 . 1 . . . . . . . . 5292 2 77 . 1 1 9 9 ASP HB2 H 1 3.074 0.005 . 1 . . . . . . . . 5292 2 78 . 1 1 9 9 ASP HB3 H 1 2.946 0.005 . 1 . . . . . . . . 5292 2 79 . 1 1 10 10 GLY H H 1 7.707 0.005 . 1 . . . . . . . . 5292 2 80 . 1 1 10 10 GLY HA2 H 1 3.487 0.005 . 1 . . . . . . . . 5292 2 81 . 1 1 10 10 GLY HA3 H 1 4.211 0.005 . 1 . . . . . . . . 5292 2 82 . 1 1 11 11 GLY H H 1 8.465 0.005 . 1 . . . . . . . . 5292 2 83 . 1 1 11 11 GLY HA2 H 1 0.948 0.005 . 1 . . . . . . . . 5292 2 84 . 1 1 11 11 GLY HA3 H 1 2.880 0.005 . 1 . . . . . . . . 5292 2 85 . 1 1 12 12 PRO HA H 1 4.539 0.005 . 1 . . . . . . . . 5292 2 86 . 1 1 12 12 PRO HB2 H 1 2.075 0.005 . 1 . . . . . . . . 5292 2 87 . 1 1 12 12 PRO HB3 H 1 2.501 0.005 . 1 . . . . . . . . 5292 2 88 . 1 1 12 12 PRO HG2 H 1 2.07 0.005 . 1 . . . . . . . . 5292 2 89 . 1 1 12 12 PRO HG3 H 1 2.16 0.005 . 1 . . . . . . . . 5292 2 90 . 1 1 12 12 PRO HD2 H 1 3.761 0.005 . 1 . . . . . . . . 5292 2 91 . 1 1 12 12 PRO HD3 H 1 3.294 0.005 . 1 . . . . . . . . 5292 2 92 . 1 1 13 13 SER H H 1 7.698 0.005 . 1 . . . . . . . . 5292 2 93 . 1 1 13 13 SER HA H 1 4.424 0.005 . 1 . . . . . . . . 5292 2 94 . 1 1 13 13 SER HB2 H 1 3.954 0.005 . 1 . . . . . . . . 5292 2 95 . 1 1 13 13 SER HB3 H 1 3.954 0.005 . 1 . . . . . . . . 5292 2 96 . 1 1 14 14 SER H H 1 8.162 0.005 . 1 . . . . . . . . 5292 2 97 . 1 1 14 14 SER HA H 1 4.221 0.005 . 1 . . . . . . . . 5292 2 98 . 1 1 14 14 SER HB2 H 1 3.654 0.005 . 1 . . . . . . . . 5292 2 99 . 1 1 14 14 SER HB3 H 1 3.954 0.005 . 1 . . . . . . . . 5292 2 100 . 1 1 14 14 SER HG H 1 4.70 0.005 . 1 . . . . . . . . 5292 2 101 . 1 1 15 15 GLY H H 1 7.905 0.005 . 1 . . . . . . . . 5292 2 102 . 1 1 15 15 GLY HA2 H 1 3.804 0.005 . 1 . . . . . . . . 5292 2 103 . 1 1 15 15 GLY HA3 H 1 4.300 0.005 . 1 . . . . . . . . 5292 2 104 . 1 1 16 16 ARG H H 1 8.141 0.005 . 1 . . . . . . . . 5292 2 105 . 1 1 16 16 ARG HA H 1 5.003 0.005 . 1 . . . . . . . . 5292 2 106 . 1 1 16 16 ARG HB2 H 1 1.956 0.005 . 2 . . . . . . . . 5292 2 107 . 1 1 16 16 ARG HB3 H 1 1.874 0.005 . 2 . . . . . . . . 5292 2 108 . 1 1 16 16 ARG HG2 H 1 1.779 0.005 . 2 . . . . . . . . 5292 2 109 . 1 1 16 16 ARG HG3 H 1 1.741 0.005 . 2 . . . . . . . . 5292 2 110 . 1 1 16 16 ARG HD2 H 1 3.290 0.005 . 2 . . . . . . . . 5292 2 111 . 1 1 16 16 ARG HD3 H 1 3.268 0.005 . 2 . . . . . . . . 5292 2 112 . 1 1 16 16 ARG HE H 1 7.450 0.005 . 1 . . . . . . . . 5292 2 113 . 1 1 17 17 PRO HA H 1 4.671 0.005 . 1 . . . . . . . . 5292 2 114 . 1 1 17 17 PRO HB2 H 1 1.856 0.005 . 1 . . . . . . . . 5292 2 115 . 1 1 17 17 PRO HB3 H 1 2.277 0.005 . 1 . . . . . . . . 5292 2 116 . 1 1 17 17 PRO HG2 H 1 2.014 0.005 . 1 . . . . . . . . 5292 2 117 . 1 1 17 17 PRO HG3 H 1 2.014 0.005 . 1 . . . . . . . . 5292 2 118 . 1 1 17 17 PRO HD2 H 1 3.683 0.005 . 1 . . . . . . . . 5292 2 119 . 1 1 17 17 PRO HD3 H 1 3.884 0.005 . 1 . . . . . . . . 5292 2 120 . 1 1 18 18 PRO HA H 1 2.655 0.005 . 1 . . . . . . . . 5292 2 121 . 1 1 18 18 PRO HB2 H 1 1.329 0.005 . 1 . . . . . . . . 5292 2 122 . 1 1 18 18 PRO HB3 H 1 0.412 0.005 . 1 . . . . . . . . 5292 2 123 . 1 1 18 18 PRO HG2 H 1 1.723 0.005 . 1 . . . . . . . . 5292 2 124 . 1 1 18 18 PRO HG3 H 1 1.494 0.005 . 1 . . . . . . . . 5292 2 125 . 1 1 18 18 PRO HD2 H 1 3.452 0.005 . 1 . . . . . . . . 5292 2 126 . 1 1 18 18 PRO HD3 H 1 3.379 0.005 . 1 . . . . . . . . 5292 2 127 . 1 1 19 19 PRO HA H 1 4.358 0.005 . 1 . . . . . . . . 5292 2 128 . 1 1 19 19 PRO HB2 H 1 1.963 0.005 . 1 . . . . . . . . 5292 2 129 . 1 1 19 19 PRO HB3 H 1 2.170 0.005 . 1 . . . . . . . . 5292 2 130 . 1 1 19 19 PRO HG2 H 1 1.826 0.005 . 1 . . . . . . . . 5292 2 131 . 1 1 19 19 PRO HG3 H 1 1.826 0.005 . 1 . . . . . . . . 5292 2 132 . 1 1 19 19 PRO HD2 H 1 2.922 0.005 . 1 . . . . . . . . 5292 2 133 . 1 1 19 19 PRO HD3 H 1 3.153 0.005 . 1 . . . . . . . . 5292 2 134 . 1 1 20 20 SER H H 1 7.852 0.005 . 1 . . . . . . . . 5292 2 135 . 1 1 20 20 SER HA H 1 4.361 0.005 . 1 . . . . . . . . 5292 2 136 . 1 1 20 20 SER HB2 H 1 3.889 0.005 . 2 . . . . . . . . 5292 2 137 . 1 1 20 20 SER HB3 H 1 3.813 0.005 . 2 . . . . . . . . 5292 2 stop_ save_