################################### # 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_chemical_shift_dpc _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_dpc _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_dpc _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_dpc . 5283 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 2 2 PHE H H 1 8.547 0.02 . 1 . . . . . . . . 5283 1 2 . 1 1 2 2 PHE HA H 1 4.573 0.02 . 1 . . . . . . . . 5283 1 3 . 1 1 2 2 PHE HB2 H 1 3.027 0.02 . 2 . . . . . . . . 5283 1 4 . 1 1 2 2 PHE HB3 H 1 2.993 0.02 . 2 . . . . . . . . 5283 1 5 . 1 1 2 2 PHE HD1 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1 6 . 1 1 2 2 PHE HE1 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1 7 . 1 1 2 2 PHE HE2 H 1 7.230 0.02 . 1 . . . . . . . . 5283 1 8 . 1 1 2 2 PHE HD2 H 1 7.199 0.02 . 1 . . . . . . . . 5283 1 9 . 1 1 3 3 PRO HA H 1 3.793 0.02 . 1 . . . . . . . . 5283 1 10 . 1 1 3 3 PRO HB2 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1 11 . 1 1 3 3 PRO HB3 H 1 1.535 0.02 . 1 . . . . . . . . 5283 1 12 . 1 1 3 3 PRO HG2 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1 13 . 1 1 3 3 PRO HG3 H 1 1.744 0.02 . 1 . . . . . . . . 5283 1 14 . 1 1 3 3 PRO HD2 H 1 2.935 0.02 . 2 . . . . . . . . 5283 1 15 . 1 1 3 3 PRO HD3 H 1 3.634 0.02 . 2 . . . . . . . . 5283 1 16 . 1 1 4 4 ARG H H 1 8.413 0.02 . 1 . . . . . . . . 5283 1 17 . 1 1 4 4 ARG HA H 1 3.914 0.02 . 1 . . . . . . . . 5283 1 18 . 1 1 4 4 ARG HB2 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1 19 . 1 1 4 4 ARG HB3 H 1 1.910 0.02 . 1 . . . . . . . . 5283 1 20 . 1 1 4 4 ARG HG2 H 1 1.618 0.02 . 2 . . . . . . . . 5283 1 21 . 1 1 4 4 ARG HG3 H 1 1.740 0.02 . 2 . . . . . . . . 5283 1 22 . 1 1 4 4 ARG HD2 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1 23 . 1 1 4 4 ARG HD3 H 1 3.264 0.02 . 1 . . . . . . . . 5283 1 24 . 1 1 4 4 ARG HE H 1 7.770 0.02 . 1 . . . . . . . . 5283 1 25 . 1 1 5 5 ILE H H 1 8.109 0.02 . 1 . . . . . . . . 5283 1 26 . 1 1 5 5 ILE HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 1 27 . 1 1 5 5 ILE HB H 1 1.944 0.02 . 1 . . . . . . . . 5283 1 28 . 1 1 5 5 ILE HG12 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 29 . 1 1 5 5 ILE HG13 H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 30 . 1 1 5 5 ILE HD11 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 31 . 1 1 5 5 ILE HD12 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 32 . 1 1 5 5 ILE HD13 H 1 0.919 0.02 . 1 . . . . . . . . 5283 1 33 . 1 1 5 5 ILE HG21 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 34 . 1 1 5 5 ILE HG22 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 35 . 1 1 5 5 ILE HG23 H 1 0.851 0.02 . 1 . . . . . . . . 5283 1 36 . 1 1 6 6 TRP H H 1 8.083 0.02 . 1 . . . . . . . . 5283 1 37 . 1 1 6 6 TRP HA H 1 4.375 0.02 . 1 . . . . . . . . 5283 1 38 . 1 1 6 6 TRP HB2 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1 39 . 1 1 6 6 TRP HB3 H 1 3.307 0.02 . 1 . . . . . . . . 5283 1 40 . 1 1 6 6 TRP HD1 H 1 7.318 0.02 . 1 . . . . . . . . 5283 1 41 . 1 1 6 6 TRP HE1 H 1 10.678 0.02 . 1 . . . . . . . . 5283 1 42 . 1 1 6 6 TRP HZ2 H 1 7.451 0.02 . 1 . . . . . . . . 5283 1 43 . 1 1 6 6 TRP HH2 H 1 7.033 0.02 . 1 . . . . . . . . 5283 1 44 . 1 1 6 6 TRP HZ3 H 1 6.863 0.02 . 1 . . . . . . . . 5283 1 45 . 1 1 6 6 TRP HE3 H 1 7.358 0.02 . 1 . . . . . . . . 5283 1 46 . 1 1 7 7 LEU H H 1 8.049 0.02 . 1 . . . . . . . . 5283 1 47 . 1 1 7 7 LEU HA H 1 3.924 0.02 . 1 . . . . . . . . 5283 1 48 . 1 1 7 7 LEU HB2 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1 49 . 1 1 7 7 LEU HB3 H 1 1.842 0.02 . 1 . . . . . . . . 5283 1 50 . 1 1 7 7 LEU HG H 1 1.565 0.02 . 1 . . . . . . . . 5283 1 51 . 1 1 7 7 LEU HD11 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 52 . 1 1 7 7 LEU HD12 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 53 . 1 1 7 7 LEU HD13 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 54 . 1 1 7 7 LEU HD21 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 55 . 1 1 7 7 LEU HD22 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 56 . 1 1 7 7 LEU HD23 H 1 0.915 0.02 . 1 . . . . . . . . 5283 1 57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 1 58 . 1 1 8 8 HIS HA H 1 4.142 0.02 . 1 . . . . . . . . 5283 1 59 . 1 1 8 8 HIS HB2 H 1 3.269 0.02 . 2 . . . . . . . . 5283 1 60 . 1 1 8 8 HIS HB3 H 1 3.346 0.02 . 2 . . . . . . . . 5283 1 61 . 1 1 8 8 HIS HD2 H 1 7.035 0.02 . 1 . . . . . . . . 5283 1 62 . 1 1 8 8 HIS HE1 H 1 8.052 0.02 . 1 . . . . . . . . 5283 1 63 . 1 1 9 9 ASN H H 1 8.536 0.02 . 1 . . . . . . . . 5283 1 64 . 1 1 9 9 ASN HA H 1 4.395 0.02 . 1 . . . . . . . . 5283 1 65 . 1 1 9 9 ASN HB2 H 1 2.735 0.02 . 2 . . . . . . . . 5283 1 66 . 1 1 9 9 ASN HB3 H 1 2.909 0.02 . 2 . . . . . . . . 5283 1 67 . 1 1 9 9 ASN HD21 H 1 6.873 0.02 . 2 . . . . . . . . 5283 1 68 . 1 1 9 9 ASN HD22 H 1 7.649 0.02 . 2 . . . . . . . . 5283 1 69 . 1 1 10 10 LEU H H 1 8.238 0.02 . 1 . . . . . . . . 5283 1 70 . 1 1 10 10 LEU HA H 1 4.072 0.02 . 1 . . . . . . . . 5283 1 71 . 1 1 10 10 LEU HB2 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1 72 . 1 1 10 10 LEU HB3 H 1 1.727 0.02 . 1 . . . . . . . . 5283 1 73 . 1 1 10 10 LEU HG H 1 1.296 0.02 . 1 . . . . . . . . 5283 1 74 . 1 1 10 10 LEU HD11 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 75 . 1 1 10 10 LEU HD12 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 76 . 1 1 10 10 LEU HD13 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 77 . 1 1 10 10 LEU HD21 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 78 . 1 1 10 10 LEU HD22 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 79 . 1 1 10 10 LEU HD23 H 1 0.805 0.02 . 1 . . . . . . . . 5283 1 80 . 1 1 11 11 GLY H H 1 8.609 0.02 . 1 . . . . . . . . 5283 1 81 . 1 1 11 11 GLY HA2 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1 82 . 1 1 11 11 GLY HA3 H 1 3.653 0.02 . 1 . . . . . . . . 5283 1 83 . 1 1 12 12 GLN H H 1 8.396 0.02 . 1 . . . . . . . . 5283 1 84 . 1 1 12 12 GLN HA H 1 3.967 0.02 . 1 . . . . . . . . 5283 1 85 . 1 1 12 12 GLN HB2 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1 86 . 1 1 12 12 GLN HB3 H 1 2.310 0.02 . 1 . . . . . . . . 5283 1 87 . 1 1 12 12 GLN HG2 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1 88 . 1 1 12 12 GLN HG3 H 1 2.077 0.02 . 1 . . . . . . . . 5283 1 89 . 1 1 12 12 GLN HE21 H 1 7.003 0.02 . 2 . . . . . . . . 5283 1 90 . 1 1 12 12 GLN HE22 H 1 7.698 0.02 . 2 . . . . . . . . 5283 1 91 . 1 1 13 13 HIS H H 1 8.074 0.02 . 1 . . . . . . . . 5283 1 92 . 1 1 13 13 HIS HA H 1 4.475 0.02 . 1 . . . . . . . . 5283 1 93 . 1 1 13 13 HIS HB2 H 1 3.259 0.02 . 2 . . . . . . . . 5283 1 94 . 1 1 13 13 HIS HB3 H 1 3.371 0.02 . 2 . . . . . . . . 5283 1 95 . 1 1 13 13 HIS HD2 H 1 6.772 0.02 . 1 . . . . . . . . 5283 1 96 . 1 1 13 13 HIS HE1 H 1 8.005 0.02 . 1 . . . . . . . . 5283 1 97 . 1 1 14 14 ILE H H 1 8.592 0.02 . 1 . . . . . . . . 5283 1 98 . 1 1 14 14 ILE HA H 1 3.647 0.02 . 1 . . . . . . . . 5283 1 99 . 1 1 14 14 ILE HB H 1 2.079 0.02 . 1 . . . . . . . . 5283 1 100 . 1 1 14 14 ILE HG12 H 1 1.298 0.02 . 2 . . . . . . . . 5283 1 101 . 1 1 14 14 ILE HG13 H 1 1.220 0.02 . 2 . . . . . . . . 5283 1 102 . 1 1 14 14 ILE HD11 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 103 . 1 1 14 14 ILE HD12 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 104 . 1 1 14 14 ILE HD13 H 1 0.861 0.02 . 1 . . . . . . . . 5283 1 105 . 1 1 14 14 ILE HG21 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 106 . 1 1 14 14 ILE HG22 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 107 . 1 1 14 14 ILE HG23 H 1 0.968 0.02 . 1 . . . . . . . . 5283 1 108 . 1 1 15 15 TYR H H 1 8.594 0.02 . 1 . . . . . . . . 5283 1 109 . 1 1 15 15 TYR HA H 1 4.021 0.02 . 1 . . . . . . . . 5283 1 110 . 1 1 15 15 TYR HB2 H 1 3.045 0.02 . 2 . . . . . . . . 5283 1 111 . 1 1 15 15 TYR HB3 H 1 3.162 0.02 . 2 . . . . . . . . 5283 1 112 . 1 1 15 15 TYR HD1 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1 113 . 1 1 15 15 TYR HE1 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1 114 . 1 1 15 15 TYR HE2 H 1 6.825 0.02 . 1 . . . . . . . . 5283 1 115 . 1 1 15 15 TYR HD2 H 1 7.004 0.02 . 1 . . . . . . . . 5283 1 116 . 1 1 16 16 GLU H H 1 8.516 0.02 . 1 . . . . . . . . 5283 1 117 . 1 1 16 16 GLU HA H 1 3.858 0.02 . 1 . . . . . . . . 5283 1 118 . 1 1 16 16 GLU HB2 H 1 1.995 0.02 . 2 . . . . . . . . 5283 1 119 . 1 1 16 16 GLU HB3 H 1 2.116 0.02 . 2 . . . . . . . . 5283 1 120 . 1 1 16 16 GLU HG2 H 1 2.329 0.02 . 2 . . . . . . . . 5283 1 121 . 1 1 16 16 GLU HG3 H 1 2.504 0.02 . 2 . . . . . . . . 5283 1 122 . 1 1 17 17 THR H H 1 7.789 0.02 . 1 . . . . . . . . 5283 1 123 . 1 1 17 17 THR HA H 1 3.805 0.02 . 1 . . . . . . . . 5283 1 124 . 1 1 17 17 THR HB H 1 3.698 0.02 . 1 . . . . . . . . 5283 1 125 . 1 1 17 17 THR HG21 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 126 . 1 1 17 17 THR HG22 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 127 . 1 1 17 17 THR HG23 H 1 0.626 0.02 . 1 . . . . . . . . 5283 1 128 . 1 1 18 18 TYR H H 1 8.041 0.02 . 1 . . . . . . . . 5283 1 129 . 1 1 18 18 TYR HA H 1 3.669 0.02 . 1 . . . . . . . . 5283 1 130 . 1 1 18 18 TYR HB2 H 1 2.679 0.02 . 2 . . . . . . . . 5283 1 131 . 1 1 18 18 TYR HB3 H 1 3.121 0.02 . 2 . . . . . . . . 5283 1 132 . 1 1 18 18 TYR HD1 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1 133 . 1 1 18 18 TYR HE1 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1 134 . 1 1 18 18 TYR HE2 H 1 6.709 0.02 . 1 . . . . . . . . 5283 1 135 . 1 1 18 18 TYR HD2 H 1 7.088 0.02 . 1 . . . . . . . . 5283 1 136 . 1 1 19 19 GLY H H 1 7.725 0.02 . 1 . . . . . . . . 5283 1 137 . 1 1 19 19 GLY HA2 H 1 3.523 0.02 . 2 . . . . . . . . 5283 1 138 . 1 1 19 19 GLY HA3 H 1 3.795 0.02 . 2 . . . . . . . . 5283 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_chemical_shift_tfe _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_tfe _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf _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_tfe . 5283 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 2 2 PHE H H 1 7.840 0.02 . 1 . . . . . . . . 5283 2 2 . 1 1 2 2 PHE HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 2 3 . 1 1 2 2 PHE HB2 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2 4 . 1 1 2 2 PHE HB3 H 1 3.030 0.02 . 1 . . . . . . . . 5283 2 5 . 1 1 2 2 PHE HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 6 . 1 1 2 2 PHE HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 7 . 1 1 3 3 PRO HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2 8 . 1 1 3 3 PRO HB2 H 1 2.370 0.02 . 2 . . . . . . . . 5283 2 9 . 1 1 3 3 PRO HB3 H 1 2.070 0.02 . 2 . . . . . . . . 5283 2 10 . 1 1 3 3 PRO HG2 H 1 1.920 0.02 . 2 . . . . . . . . 5283 2 11 . 1 1 3 3 PRO HG3 H 1 1.810 0.02 . 2 . . . . . . . . 5283 2 12 . 1 1 3 3 PRO HD2 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2 13 . 1 1 3 3 PRO HD3 H 1 3.430 0.02 . 1 . . . . . . . . 5283 2 14 . 1 1 4 4 ARG H H 1 7.550 0.02 . 1 . . . . . . . . 5283 2 15 . 1 1 4 4 ARG HA H 1 4.100 0.02 . 1 . . . . . . . . 5283 2 16 . 1 1 4 4 ARG HB2 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2 17 . 1 1 4 4 ARG HB3 H 1 1.940 0.02 . 1 . . . . . . . . 5283 2 18 . 1 1 4 4 ARG HG2 H 1 1.800 0.02 . 2 . . . . . . . . 5283 2 19 . 1 1 4 4 ARG HG3 H 1 1.700 0.02 . 2 . . . . . . . . 5283 2 20 . 1 1 4 4 ARG HD2 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2 21 . 1 1 4 4 ARG HD3 H 1 3.250 0.02 . 1 . . . . . . . . 5283 2 22 . 1 1 4 4 ARG HE H 1 7.170 0.02 . 1 . . . . . . . . 5283 2 23 . 1 1 5 5 ILE H H 1 7.640 0.02 . 1 . . . . . . . . 5283 2 24 . 1 1 5 5 ILE HA H 1 3.810 0.02 . 1 . . . . . . . . 5283 2 25 . 1 1 5 5 ILE HB H 1 0.970 0.02 . 1 . . . . . . . . 5283 2 26 . 1 1 5 5 ILE HG12 H 1 1.620 0.02 . 2 . . . . . . . . 5283 2 27 . 1 1 5 5 ILE HG13 H 1 1.980 0.02 . 2 . . . . . . . . 5283 2 28 . 1 1 5 5 ILE HD11 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 29 . 1 1 5 5 ILE HD12 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 30 . 1 1 5 5 ILE HD13 H 1 1.180 0.02 . 1 . . . . . . . . 5283 2 31 . 1 1 5 5 ILE HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 32 . 1 1 5 5 ILE HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 33 . 1 1 5 5 ILE HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 2 34 . 1 1 6 6 TRP H H 1 8.200 0.02 . 1 . . . . . . . . 5283 2 35 . 1 1 6 6 TRP HA H 1 4.340 0.02 . 1 . . . . . . . . 5283 2 36 . 1 1 6 6 TRP HB2 H 1 3.320 0.02 . 2 . . . . . . . . 5283 2 37 . 1 1 6 6 TRP HB3 H 1 3.110 0.02 . 2 . . . . . . . . 5283 2 38 . 1 1 6 6 TRP HD1 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2 39 . 1 1 6 6 TRP HE1 H 1 9.590 0.02 . 1 . . . . . . . . 5283 2 40 . 1 1 6 6 TRP HZ2 H 1 7.420 0.02 . 1 . . . . . . . . 5283 2 41 . 1 1 6 6 TRP HH2 H 1 7.200 0.02 . 1 . . . . . . . . 5283 2 42 . 1 1 6 6 TRP HZ3 H 1 7.110 0.02 . 1 . . . . . . . . 5283 2 43 . 1 1 6 6 TRP HE3 H 1 7.530 0.02 . 1 . . . . . . . . 5283 2 44 . 1 1 7 7 LEU H H 1 8.440 0.02 . 1 . . . . . . . . 5283 2 45 . 1 1 7 7 LEU HA H 1 4.080 0.02 . 1 . . . . . . . . 5283 2 46 . 1 1 7 7 LEU HB2 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2 47 . 1 1 7 7 LEU HB3 H 1 1.930 0.02 . 1 . . . . . . . . 5283 2 48 . 1 1 7 7 LEU HG H 1 1.630 0.02 . 1 . . . . . . . . 5283 2 49 . 1 1 7 7 LEU HD11 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 50 . 1 1 7 7 LEU HD12 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 51 . 1 1 7 7 LEU HD13 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 52 . 1 1 7 7 LEU HD21 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 53 . 1 1 7 7 LEU HD22 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 54 . 1 1 7 7 LEU HD23 H 1 0.980 0.02 . 1 . . . . . . . . 5283 2 55 . 1 1 8 8 HIS H H 1 8.170 0.02 . 1 . . . . . . . . 5283 2 56 . 1 1 8 8 HIS HA H 1 4.310 0.02 . 1 . . . . . . . . 5283 2 57 . 1 1 8 8 HIS HB2 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2 58 . 1 1 8 8 HIS HB3 H 1 3.440 0.02 . 1 . . . . . . . . 5283 2 59 . 1 1 8 8 HIS HD2 H 1 7.340 0.02 . 1 . . . . . . . . 5283 2 60 . 1 1 8 8 HIS HE1 H 1 8.540 0.02 . 1 . . . . . . . . 5283 2 61 . 1 1 9 9 ASN H H 1 8.380 0.02 . 1 . . . . . . . . 5283 2 62 . 1 1 9 9 ASN HA H 1 4.480 0.02 . 1 . . . . . . . . 5283 2 63 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 2 64 . 1 1 9 9 ASN HB3 H 1 2.800 0.02 . 2 . . . . . . . . 5283 2 65 . 1 1 9 9 ASN HD21 H 1 7.290 0.02 . 2 . . . . . . . . 5283 2 66 . 1 1 9 9 ASN HD22 H 1 6.650 0.02 . 2 . . . . . . . . 5283 2 67 . 1 1 10 10 LEU H H 1 8.310 0.02 . 1 . . . . . . . . 5283 2 68 . 1 1 10 10 LEU HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 2 69 . 1 1 10 10 LEU HB2 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2 70 . 1 1 10 10 LEU HB3 H 1 1.710 0.02 . 1 . . . . . . . . 5283 2 71 . 1 1 10 10 LEU HG H 1 1.320 0.02 . 1 . . . . . . . . 5283 2 72 . 1 1 10 10 LEU HD11 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 73 . 1 1 10 10 LEU HD12 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 74 . 1 1 10 10 LEU HD13 H 1 0.830 0.02 . 2 . . . . . . . . 5283 2 75 . 1 1 10 10 LEU HD21 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 76 . 1 1 10 10 LEU HD22 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 77 . 1 1 10 10 LEU HD23 H 1 1.520 0.02 . 2 . . . . . . . . 5283 2 78 . 1 1 11 11 GLY H H 1 8.420 0.02 . 1 . . . . . . . . 5283 2 79 . 1 1 11 11 GLY HA2 H 1 3.850 0.02 . 2 . . . . . . . . 5283 2 80 . 1 1 11 11 GLY HA3 H 1 3.740 0.02 . 2 . . . . . . . . 5283 2 81 . 1 1 12 12 GLN H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2 82 . 1 1 12 12 GLN HA H 1 4.090 0.02 . 1 . . . . . . . . 5283 2 83 . 1 1 12 12 GLN HB2 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2 84 . 1 1 12 12 GLN HB3 H 1 2.070 0.02 . 1 . . . . . . . . 5283 2 85 . 1 1 12 12 GLN HG2 H 1 2.340 0.02 . 2 . . . . . . . . 5283 2 86 . 1 1 12 12 GLN HG3 H 1 2.280 0.02 . 2 . . . . . . . . 5283 2 87 . 1 1 12 12 GLN HE21 H 1 7.260 0.02 . 2 . . . . . . . . 5283 2 88 . 1 1 12 12 GLN HE22 H 1 6.670 0.02 . 2 . . . . . . . . 5283 2 89 . 1 1 13 13 HIS H H 1 8.070 0.02 . 1 . . . . . . . . 5283 2 90 . 1 1 13 13 HIS HA H 1 4.420 0.02 . 1 . . . . . . . . 5283 2 91 . 1 1 13 13 HIS HB2 H 1 3.440 0.02 . 2 . . . . . . . . 5283 2 92 . 1 1 13 13 HIS HB3 H 1 3.350 0.02 . 2 . . . . . . . . 5283 2 93 . 1 1 13 13 HIS HD2 H 1 7.180 0.02 . 1 . . . . . . . . 5283 2 94 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 2 95 . 1 1 14 14 ILE H H 1 8.580 0.02 . 1 . . . . . . . . 5283 2 96 . 1 1 14 14 ILE HA H 1 3.750 0.02 . 1 . . . . . . . . 5283 2 97 . 1 1 14 14 ILE HB H 1 0.950 0.02 . 1 . . . . . . . . 5283 2 98 . 1 1 14 14 ILE HG12 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2 99 . 1 1 14 14 ILE HG13 H 1 2.030 0.02 . 1 . . . . . . . . 5283 2 100 . 1 1 14 14 ILE HD11 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 101 . 1 1 14 14 ILE HD12 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 102 . 1 1 14 14 ILE HD13 H 1 0.880 0.02 . 1 . . . . . . . . 5283 2 103 . 1 1 14 14 ILE HG21 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 104 . 1 1 14 14 ILE HG22 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 105 . 1 1 14 14 ILE HG23 H 1 1.190 0.02 . 1 . . . . . . . . 5283 2 106 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 2 107 . 1 1 15 15 TYR HA H 1 4.220 0.02 . 1 . . . . . . . . 5283 2 108 . 1 1 15 15 TYR HB2 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2 109 . 1 1 15 15 TYR HB3 H 1 3.130 0.02 . 1 . . . . . . . . 5283 2 110 . 1 1 15 15 TYR HD1 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2 111 . 1 1 15 15 TYR HE1 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2 112 . 1 1 15 15 TYR HE2 H 1 6.840 0.02 . 1 . . . . . . . . 5283 2 113 . 1 1 15 15 TYR HD2 H 1 7.100 0.02 . 1 . . . . . . . . 5283 2 114 . 1 1 16 16 GLU H H 1 8.280 0.02 . 1 . . . . . . . . 5283 2 115 . 1 1 16 16 GLU HA H 1 4.030 0.02 . 1 . . . . . . . . 5283 2 116 . 1 1 16 16 GLU HB2 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2 117 . 1 1 16 16 GLU HB3 H 1 2.170 0.02 . 1 . . . . . . . . 5283 2 118 . 1 1 16 16 GLU HG2 H 1 2.560 0.02 . 2 . . . . . . . . 5283 2 119 . 1 1 16 16 GLU HG3 H 1 2.690 0.02 . 2 . . . . . . . . 5283 2 120 . 1 1 17 17 THR H H 1 7.750 0.02 . 1 . . . . . . . . 5283 2 121 . 1 1 17 17 THR HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 2 122 . 1 1 17 17 THR HB H 1 3.990 0.02 . 1 . . . . . . . . 5283 2 123 . 1 1 17 17 THR HG21 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 124 . 1 1 17 17 THR HG22 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 125 . 1 1 17 17 THR HG23 H 1 0.820 0.02 . 1 . . . . . . . . 5283 2 126 . 1 1 18 18 TYR H H 1 8.040 0.02 . 1 . . . . . . . . 5283 2 127 . 1 1 18 18 TYR HA H 1 4.590 0.02 . 1 . . . . . . . . 5283 2 128 . 1 1 18 18 TYR HB2 H 1 3.200 0.02 . 2 . . . . . . . . 5283 2 129 . 1 1 18 18 TYR HB3 H 1 2.840 0.02 . 2 . . . . . . . . 5283 2 130 . 1 1 18 18 TYR HD1 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2 131 . 1 1 18 18 TYR HE1 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2 132 . 1 1 18 18 TYR HE2 H 1 6.810 0.02 . 1 . . . . . . . . 5283 2 133 . 1 1 18 18 TYR HD2 H 1 7.210 0.02 . 1 . . . . . . . . 5283 2 134 . 1 1 19 19 GLY H H 1 7.970 0.02 . 1 . . . . . . . . 5283 2 135 . 1 1 19 19 GLY HA2 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2 136 . 1 1 19 19 GLY HA3 H 1 3.780 0.02 . 1 . . . . . . . . 5283 2 137 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 2 138 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 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_chemical_shift_meohcf _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_meohcf _Assigned_chem_shift_list.Entry_ID 5283 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_tfe_meohcf _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_meohcf . 5283 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 2 2 PHE H H 1 8.090 0.02 . 1 . . . . . . . . 5283 3 2 . 1 1 2 2 PHE HA H 1 4.530 0.02 . 1 . . . . . . . . 5283 3 3 . 1 1 2 2 PHE HB2 H 1 3.040 0.02 . 2 . . . . . . . . 5283 3 4 . 1 1 2 2 PHE HB3 H 1 2.920 0.02 . 2 . . . . . . . . 5283 3 5 . 1 1 2 2 PHE HD1 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3 6 . 1 1 2 2 PHE HE1 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3 7 . 1 1 2 2 PHE HE2 H 1 7.300 0.02 . 1 . . . . . . . . 5283 3 8 . 1 1 2 2 PHE HD2 H 1 7.240 0.02 . 1 . . . . . . . . 5283 3 9 . 1 1 3 3 PRO HA H 1 4.270 0.02 . 1 . . . . . . . . 5283 3 10 . 1 1 3 3 PRO HB2 H 1 2.380 0.02 . 2 . . . . . . . . 5283 3 11 . 1 1 3 3 PRO HB3 H 1 1.910 0.02 . 2 . . . . . . . . 5283 3 12 . 1 1 3 3 PRO HG2 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3 13 . 1 1 3 3 PRO HG3 H 1 2.110 0.02 . 1 . . . . . . . . 5283 3 14 . 1 1 3 3 PRO HD2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3 15 . 1 1 3 3 PRO HD3 H 1 3.240 0.02 . 2 . . . . . . . . 5283 3 16 . 1 1 4 4 ARG H H 1 8.030 0.02 . 1 . . . . . . . . 5283 3 17 . 1 1 4 4 ARG HA H 1 4.050 0.02 . 1 . . . . . . . . 5283 3 18 . 1 1 4 4 ARG HB2 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3 19 . 1 1 4 4 ARG HB3 H 1 1.950 0.02 . 1 . . . . . . . . 5283 3 20 . 1 1 4 4 ARG HG2 H 1 1.780 0.02 . 2 . . . . . . . . 5283 3 21 . 1 1 4 4 ARG HG3 H 1 1.670 0.02 . 2 . . . . . . . . 5283 3 22 . 1 1 4 4 ARG HD2 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3 23 . 1 1 4 4 ARG HD3 H 1 3.220 0.02 . 1 . . . . . . . . 5283 3 24 . 1 1 4 4 ARG HE H 1 7.810 0.02 . 1 . . . . . . . . 5283 3 25 . 1 1 5 5 ILE H H 1 7.750 0.02 . 1 . . . . . . . . 5283 3 26 . 1 1 5 5 ILE HA H 1 3.680 0.02 . 1 . . . . . . . . 5283 3 27 . 1 1 5 5 ILE HB H 1 2.010 0.02 . 1 . . . . . . . . 5283 3 28 . 1 1 5 5 ILE HG12 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3 29 . 1 1 5 5 ILE HG13 H 1 1.960 0.02 . 1 . . . . . . . . 5283 3 30 . 1 1 5 5 ILE HD11 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 31 . 1 1 5 5 ILE HD12 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 32 . 1 1 5 5 ILE HD13 H 1 1.680 0.02 . 1 . . . . . . . . 5283 3 33 . 1 1 5 5 ILE HG21 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 34 . 1 1 5 5 ILE HG22 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 35 . 1 1 5 5 ILE HG23 H 1 0.940 0.02 . 1 . . . . . . . . 5283 3 36 . 1 1 6 6 TRP H H 1 8.170 0.02 . 1 . . . . . . . . 5283 3 37 . 1 1 6 6 TRP HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3 38 . 1 1 6 6 TRP HB2 H 1 3.370 0.02 . 2 . . . . . . . . 5283 3 39 . 1 1 6 6 TRP HB3 H 1 3.230 0.02 . 2 . . . . . . . . 5283 3 40 . 1 1 6 6 TRP HD1 H 1 7.160 0.02 . 1 . . . . . . . . 5283 3 41 . 1 1 6 6 TRP HE1 H 1 10.170 0.02 . 1 . . . . . . . . 5283 3 42 . 1 1 6 6 TRP HZ2 H 1 7.050 0.02 . 1 . . . . . . . . 5283 3 43 . 1 1 6 6 TRP HH2 H 1 7.110 0.02 . 1 . . . . . . . . 5283 3 44 . 1 1 6 6 TRP HZ3 H 1 7.370 0.02 . 1 . . . . . . . . 5283 3 45 . 1 1 6 6 TRP HE3 H 1 7.540 0.02 . 1 . . . . . . . . 5283 3 46 . 1 1 7 7 LEU H H 1 8.320 0.02 . 1 . . . . . . . . 5283 3 47 . 1 1 7 7 LEU HA H 1 4.020 0.02 . 1 . . . . . . . . 5283 3 48 . 1 1 7 7 LEU HB2 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3 49 . 1 1 7 7 LEU HB3 H 1 1.880 0.02 . 1 . . . . . . . . 5283 3 50 . 1 1 7 7 LEU HG H 1 1.170 0.02 . 1 . . . . . . . . 5283 3 51 . 1 1 7 7 LEU HD11 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 52 . 1 1 7 7 LEU HD12 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 53 . 1 1 7 7 LEU HD13 H 1 0.880 0.02 . 2 . . . . . . . . 5283 3 54 . 1 1 7 7 LEU HD21 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 55 . 1 1 7 7 LEU HD22 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 56 . 1 1 7 7 LEU HD23 H 1 0.990 0.02 . 2 . . . . . . . . 5283 3 57 . 1 1 8 8 HIS H H 1 8.300 0.02 . 1 . . . . . . . . 5283 3 58 . 1 1 8 8 HIS HA H 1 4.210 0.02 . 1 . . . . . . . . 5283 3 59 . 1 1 8 8 HIS HB2 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3 60 . 1 1 8 8 HIS HB3 H 1 3.380 0.02 . 1 . . . . . . . . 5283 3 61 . 1 1 8 8 HIS HD2 H 1 7.290 0.02 . 1 . . . . . . . . 5283 3 62 . 1 1 8 8 HIS HE1 H 1 8.460 0.02 . 1 . . . . . . . . 5283 3 63 . 1 1 9 9 ASN H H 1 8.570 0.02 . 1 . . . . . . . . 5283 3 64 . 1 1 9 9 ASN HA H 1 4.400 0.02 . 1 . . . . . . . . 5283 3 65 . 1 1 9 9 ASN HB2 H 1 2.910 0.02 . 2 . . . . . . . . 5283 3 66 . 1 1 9 9 ASN HB3 H 1 2.780 0.02 . 2 . . . . . . . . 5283 3 67 . 1 1 9 9 ASN HD21 H 1 7.430 0.02 . 2 . . . . . . . . 5283 3 68 . 1 1 9 9 ASN HD22 H 1 6.640 0.02 . 2 . . . . . . . . 5283 3 69 . 1 1 10 10 LEU H H 1 8.500 0.02 . 1 . . . . . . . . 5283 3 70 . 1 1 10 10 LEU HA H 1 4.000 0.02 . 1 . . . . . . . . 5283 3 71 . 1 1 10 10 LEU HB2 H 1 1.430 0.02 . 2 . . . . . . . . 5283 3 72 . 1 1 10 10 LEU HB3 H 1 1.770 0.02 . 2 . . . . . . . . 5283 3 73 . 1 1 10 10 LEU HG H 1 1.560 0.02 . 1 . . . . . . . . 5283 3 74 . 1 1 10 10 LEU HD11 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 75 . 1 1 10 10 LEU HD12 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 76 . 1 1 10 10 LEU HD13 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 77 . 1 1 10 10 LEU HD21 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 78 . 1 1 10 10 LEU HD22 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 79 . 1 1 10 10 LEU HD23 H 1 0.850 0.02 . 1 . . . . . . . . 5283 3 80 . 1 1 11 11 GLY H H 1 8.520 0.02 . 1 . . . . . . . . 5283 3 81 . 1 1 11 11 GLY HA2 H 1 3.810 0.02 . 2 . . . . . . . . 5283 3 82 . 1 1 11 11 GLY HA3 H 1 3.770 0.02 . 2 . . . . . . . . 5283 3 83 . 1 1 12 12 GLN H H 1 8.450 0.02 . 1 . . . . . . . . 5283 3 84 . 1 1 12 12 GLN HA H 1 3.990 0.02 . 1 . . . . . . . . 5283 3 85 . 1 1 12 12 GLN HB2 H 1 2.110 0.02 . 2 . . . . . . . . 5283 3 86 . 1 1 12 12 GLN HB3 H 1 1.990 0.02 . 2 . . . . . . . . 5283 3 87 . 1 1 12 12 GLN HG2 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3 88 . 1 1 12 12 GLN HG3 H 1 2.260 0.02 . 1 . . . . . . . . 5283 3 89 . 1 1 12 12 GLN HE21 H 1 7.150 0.02 . 2 . . . . . . . . 5283 3 90 . 1 1 12 12 GLN HE22 H 1 6.420 0.02 . 2 . . . . . . . . 5283 3 91 . 1 1 13 13 HIS H H 1 8.060 0.02 . 1 . . . . . . . . 5283 3 92 . 1 1 13 13 HIS HA H 1 4.320 0.02 . 1 . . . . . . . . 5283 3 93 . 1 1 13 13 HIS HB2 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3 94 . 1 1 13 13 HIS HB3 H 1 3.360 0.02 . 1 . . . . . . . . 5283 3 95 . 1 1 13 13 HIS HD2 H 1 7.270 0.02 . 1 . . . . . . . . 5283 3 96 . 1 1 13 13 HIS HE1 H 1 8.600 0.02 . 1 . . . . . . . . 5283 3 97 . 1 1 14 14 ILE H H 1 8.510 0.02 . 1 . . . . . . . . 5283 3 98 . 1 1 14 14 ILE HA H 1 3.690 0.02 . 1 . . . . . . . . 5283 3 99 . 1 1 14 14 ILE HB H 1 2.060 0.02 . 1 . . . . . . . . 5283 3 100 . 1 1 14 14 ILE HG12 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3 101 . 1 1 14 14 ILE HG13 H 1 1.160 0.02 . 1 . . . . . . . . 5283 3 102 . 1 1 14 14 ILE HD11 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 103 . 1 1 14 14 ILE HD12 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 104 . 1 1 14 14 ILE HD13 H 1 0.870 0.02 . 1 . . . . . . . . 5283 3 105 . 1 1 14 14 ILE HG21 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 106 . 1 1 14 14 ILE HG22 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 107 . 1 1 14 14 ILE HG23 H 1 0.990 0.02 . 1 . . . . . . . . 5283 3 108 . 1 1 15 15 TYR H H 1 8.410 0.02 . 1 . . . . . . . . 5283 3 109 . 1 1 15 15 TYR HA H 1 4.110 0.02 . 1 . . . . . . . . 5283 3 110 . 1 1 15 15 TYR HB2 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3 111 . 1 1 15 15 TYR HB3 H 1 3.090 0.02 . 1 . . . . . . . . 5283 3 112 . 1 1 15 15 TYR HD1 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3 113 . 1 1 15 15 TYR HE1 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3 114 . 1 1 15 15 TYR HE2 H 1 6.720 0.02 . 1 . . . . . . . . 5283 3 115 . 1 1 15 15 TYR HD2 H 1 6.980 0.02 . 1 . . . . . . . . 5283 3 116 . 1 1 16 16 GLU H H 1 8.230 0.02 . 1 . . . . . . . . 5283 3 117 . 1 1 16 16 GLU HA H 1 3.880 0.02 . 1 . . . . . . . . 5283 3 118 . 1 1 16 16 GLU HB2 H 1 2.230 0.02 . 2 . . . . . . . . 5283 3 119 . 1 1 16 16 GLU HB3 H 1 2.140 0.02 . 2 . . . . . . . . 5283 3 120 . 1 1 16 16 GLU HG2 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3 121 . 1 1 16 16 GLU HG3 H 1 2.720 0.02 . 1 . . . . . . . . 5283 3 122 . 1 1 17 17 THR H H 1 7.630 0.02 . 1 . . . . . . . . 5283 3 123 . 1 1 17 17 THR HA H 1 3.890 0.02 . 1 . . . . . . . . 5283 3 124 . 1 1 17 17 THR HB H 1 4.090 0.02 . 1 . . . . . . . . 5283 3 125 . 1 1 17 17 THR HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 126 . 1 1 17 17 THR HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 127 . 1 1 17 17 THR HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5283 3 128 . 1 1 18 18 TYR H H 1 7.490 0.02 . 1 . . . . . . . . 5283 3 129 . 1 1 18 18 TYR HA H 1 4.540 0.02 . 1 . . . . . . . . 5283 3 130 . 1 1 18 18 TYR HB2 H 1 2.730 0.02 . 2 . . . . . . . . 5283 3 131 . 1 1 18 18 TYR HB3 H 1 3.250 0.02 . 2 . . . . . . . . 5283 3 132 . 1 1 18 18 TYR HD1 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3 133 . 1 1 18 18 TYR HE1 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3 134 . 1 1 18 18 TYR HE2 H 1 6.660 0.02 . 1 . . . . . . . . 5283 3 135 . 1 1 18 18 TYR HD2 H 1 7.170 0.02 . 1 . . . . . . . . 5283 3 136 . 1 1 19 19 GLY H H 1 7.740 0.02 . 1 . . . . . . . . 5283 3 137 . 1 1 19 19 GLY HA2 H 1 3.910 0.02 . 2 . . . . . . . . 5283 3 138 . 1 1 19 19 GLY HA3 H 1 3.870 0.02 . 2 . . . . . . . . 5283 3 139 . 1 1 20 20 NH2 HN1 H 1 7.09 0.02 . 2 . . . . . . . . 5283 3 140 . 1 1 20 20 NH2 HN2 H 1 6.56 0.02 . 2 . . . . . . . . 5283 3 stop_ save_