################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4433 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_one . 4433 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 PRO HA H 1 4.469 . . 1 . . . . . . . . 4433 1 2 . 1 1 1 1 PRO HB2 H 1 2.503 . . 2 . . . . . . . . 4433 1 3 . 1 1 1 1 PRO HD2 H 1 3.434 . . 2 . . . . . . . . 4433 1 4 . 1 1 1 1 PRO HG2 H 1 2.13 . . 2 . . . . . . . . 4433 1 5 . 1 1 2 2 ALA HA H 1 4.378 . . 1 . . . . . . . . 4433 1 6 . 1 1 2 2 ALA HB1 H 1 1.446 . . 1 . . . . . . . . 4433 1 7 . 1 1 2 2 ALA HB2 H 1 1.446 . . 1 . . . . . . . . 4433 1 8 . 1 1 2 2 ALA HB3 H 1 1.446 . . 1 . . . . . . . . 4433 1 9 . 1 1 2 2 ALA H H 1 8.589 . . 1 . . . . . . . . 4433 1 10 . 1 1 3 3 ARG HA H 1 4.291 . . 1 . . . . . . . . 4433 1 11 . 1 1 3 3 ARG HB2 H 1 1.718 . . 1 . . . . . . . . 4433 1 12 . 1 1 3 3 ARG HB3 H 1 1.892 . . 1 . . . . . . . . 4433 1 13 . 1 1 3 3 ARG HD2 H 1 3.197 . . 2 . . . . . . . . 4433 1 14 . 1 1 3 3 ARG HE H 1 7.111 . . 1 . . . . . . . . 4433 1 15 . 1 1 3 3 ARG HG2 H 1 1.657 . . 1 . . . . . . . . 4433 1 16 . 1 1 3 3 ARG H H 1 8.174 . . 1 . . . . . . . . 4433 1 17 . 1 1 4 4 VAL HA H 1 4.008 . . 1 . . . . . . . . 4433 1 18 . 1 1 4 4 VAL HB H 1 2.165 . . 1 . . . . . . . . 4433 1 19 . 1 1 4 4 VAL HG11 H 1 0.948 . . 2 . . . . . . . . 4433 1 20 . 1 1 4 4 VAL HG12 H 1 0.948 . . 2 . . . . . . . . 4433 1 21 . 1 1 4 4 VAL HG13 H 1 0.948 . . 2 . . . . . . . . 4433 1 22 . 1 1 4 4 VAL HG21 H 1 0.977 . . 2 . . . . . . . . 4433 1 23 . 1 1 4 4 VAL HG22 H 1 0.977 . . 2 . . . . . . . . 4433 1 24 . 1 1 4 4 VAL HG23 H 1 0.977 . . 2 . . . . . . . . 4433 1 25 . 1 1 4 4 VAL H H 1 7.735 . . 1 . . . . . . . . 4433 1 26 . 1 1 5 5 GLY HA2 H 1 3.895 . . 2 . . . . . . . . 4433 1 27 . 1 1 5 5 GLY HA3 H 1 4.021 . . 2 . . . . . . . . 4433 1 28 . 1 1 5 5 GLY H H 1 8.151 . . 1 . . . . . . . . 4433 1 29 . 1 1 6 6 LEU HA H 1 4.26 . . 1 . . . . . . . . 4433 1 30 . 1 1 6 6 LEU HB2 H 1 1.715 . . 2 . . . . . . . . 4433 1 31 . 1 1 6 6 LEU HD11 H 1 0.941 . . 2 . . . . . . . . 4433 1 32 . 1 1 6 6 LEU HD12 H 1 0.941 . . 2 . . . . . . . . 4433 1 33 . 1 1 6 6 LEU HD13 H 1 0.941 . . 2 . . . . . . . . 4433 1 34 . 1 1 6 6 LEU HD21 H 1 0.897 . . 2 . . . . . . . . 4433 1 35 . 1 1 6 6 LEU HD22 H 1 0.897 . . 2 . . . . . . . . 4433 1 36 . 1 1 6 6 LEU HD23 H 1 0.897 . . 2 . . . . . . . . 4433 1 37 . 1 1 6 6 LEU HG H 1 1.637 . . 1 . . . . . . . . 4433 1 38 . 1 1 6 6 LEU H H 1 7.883 . . 1 . . . . . . . . 4433 1 39 . 1 1 7 7 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 4433 1 40 . 1 1 7 7 GLY H H 1 8.357 . . 1 . . . . . . . . 4433 1 41 . 1 1 8 8 ILE HA H 1 3.818 . . 1 . . . . . . . . 4433 1 42 . 1 1 8 8 ILE HB H 1 1.957 . . 1 . . . . . . . . 4433 1 43 . 1 1 8 8 ILE HD11 H 1 0.942 . . 1 . . . . . . . . 4433 1 44 . 1 1 8 8 ILE HD12 H 1 0.942 . . 1 . . . . . . . . 4433 1 45 . 1 1 8 8 ILE HD13 H 1 0.942 . . 1 . . . . . . . . 4433 1 46 . 1 1 8 8 ILE HG12 H 1 1.672 . . 1 . . . . . . . . 4433 1 47 . 1 1 8 8 ILE HG13 H 1 1.672 . . 1 . . . . . . . . 4433 1 48 . 1 1 8 8 ILE HG21 H 1 1.206 . . 1 . . . . . . . . 4433 1 49 . 1 1 8 8 ILE HG22 H 1 1.206 . . 1 . . . . . . . . 4433 1 50 . 1 1 8 8 ILE HG23 H 1 1.206 . . 1 . . . . . . . . 4433 1 51 . 1 1 8 8 ILE H H 1 8.230 . . 1 . . . . . . . . 4433 1 52 . 1 1 9 9 THR HA H 1 3.947 . . 1 . . . . . . . . 4433 1 53 . 1 1 9 9 THR HB H 1 4.281 . . 1 . . . . . . . . 4433 1 54 . 1 1 9 9 THR HG21 H 1 1.281 . . 1 . . . . . . . . 4433 1 55 . 1 1 9 9 THR HG22 H 1 1.281 . . 1 . . . . . . . . 4433 1 56 . 1 1 9 9 THR HG23 H 1 1.281 . . 1 . . . . . . . . 4433 1 57 . 1 1 9 9 THR H H 1 8.150 . . 1 . . . . . . . . 4433 1 58 . 1 1 10 10 THR HA H 1 4.017 . . 1 . . . . . . . . 4433 1 59 . 1 1 10 10 THR HB H 1 4.363 . . 1 . . . . . . . . 4433 1 60 . 1 1 10 10 THR HG21 H 1 1.25 . . 1 . . . . . . . . 4433 1 61 . 1 1 10 10 THR HG22 H 1 1.25 . . 1 . . . . . . . . 4433 1 62 . 1 1 10 10 THR HG23 H 1 1.25 . . 1 . . . . . . . . 4433 1 63 . 1 1 10 10 THR H H 1 7.941 . . 1 . . . . . . . . 4433 1 64 . 1 1 11 11 VAL HA H 1 3.761 . . 1 . . . . . . . . 4433 1 65 . 1 1 11 11 VAL HB H 1 2.23 . . 1 . . . . . . . . 4433 1 66 . 1 1 11 11 VAL HG11 H 1 1.055 . . 2 . . . . . . . . 4433 1 67 . 1 1 11 11 VAL HG12 H 1 1.055 . . 2 . . . . . . . . 4433 1 68 . 1 1 11 11 VAL HG13 H 1 1.055 . . 2 . . . . . . . . 4433 1 69 . 1 1 11 11 VAL HG21 H 1 0.946 . . 2 . . . . . . . . 4433 1 70 . 1 1 11 11 VAL HG22 H 1 0.946 . . 2 . . . . . . . . 4433 1 71 . 1 1 11 11 VAL HG23 H 1 0.946 . . 2 . . . . . . . . 4433 1 72 . 1 1 11 11 VAL H H 1 7.893 . . 1 . . . . . . . . 4433 1 73 . 1 1 12 12 LEU HA H 1 4.202 . . 1 . . . . . . . . 4433 1 74 . 1 1 12 12 LEU HB2 H 1 1.835 . . 2 . . . . . . . . 4433 1 75 . 1 1 12 12 LEU HD11 H 1 0.95 . . 2 . . . . . . . . 4433 1 76 . 1 1 12 12 LEU HD12 H 1 0.95 . . 2 . . . . . . . . 4433 1 77 . 1 1 12 12 LEU HD13 H 1 0.95 . . 2 . . . . . . . . 4433 1 78 . 1 1 12 12 LEU HD21 H 1 0.86 . . 2 . . . . . . . . 4433 1 79 . 1 1 12 12 LEU HD22 H 1 0.86 . . 2 . . . . . . . . 4433 1 80 . 1 1 12 12 LEU HD23 H 1 0.86 . . 2 . . . . . . . . 4433 1 81 . 1 1 12 12 LEU HG H 1 1.586 . . 1 . . . . . . . . 4433 1 82 . 1 1 12 12 LEU H H 1 8.281 . . 1 . . . . . . . . 4433 1 83 . 1 1 13 13 THR HA H 1 4.126 . . 1 . . . . . . . . 4433 1 84 . 1 1 13 13 THR HB H 1 4.368 . . 1 . . . . . . . . 4433 1 85 . 1 1 13 13 THR HG21 H 1 1.273 . . 1 . . . . . . . . 4433 1 86 . 1 1 13 13 THR HG22 H 1 1.273 . . 1 . . . . . . . . 4433 1 87 . 1 1 13 13 THR HG23 H 1 1.273 . . 1 . . . . . . . . 4433 1 88 . 1 1 13 13 THR H H 1 8.084 . . 1 . . . . . . . . 4433 1 89 . 1 1 14 14 MET HA H 1 4.378 . . 1 . . . . . . . . 4433 1 90 . 1 1 14 14 MET HB2 H 1 2.183 . . 1 . . . . . . . . 4433 1 91 . 1 1 14 14 MET HB3 H 1 2.279 . . 1 . . . . . . . . 4433 1 92 . 1 1 14 14 MET HG2 H 1 2.634 . . 1 . . . . . . . . 4433 1 93 . 1 1 14 14 MET HG3 H 1 2.748 . . 1 . . . . . . . . 4433 1 94 . 1 1 14 14 MET H H 1 8.01 . . 1 . . . . . . . . 4433 1 95 . 1 1 15 15 THR HA H 1 4.217 . . 1 . . . . . . . . 4433 1 96 . 1 1 15 15 THR HB H 1 4.315 . . 1 . . . . . . . . 4433 1 97 . 1 1 15 15 THR HG21 H 1 1.296 . . 1 . . . . . . . . 4433 1 98 . 1 1 15 15 THR HG22 H 1 1.296 . . 1 . . . . . . . . 4433 1 99 . 1 1 15 15 THR HG23 H 1 1.296 . . 1 . . . . . . . . 4433 1 100 . 1 1 15 15 THR H H 1 8.069 . . 1 . . . . . . . . 4433 1 101 . 1 1 16 16 THR HA H 1 4.214 . . 1 . . . . . . . . 4433 1 102 . 1 1 16 16 THR HB H 1 4.349 . . 1 . . . . . . . . 4433 1 103 . 1 1 16 16 THR HG21 H 1 1.297 . . 1 . . . . . . . . 4433 1 104 . 1 1 16 16 THR HG22 H 1 1.297 . . 1 . . . . . . . . 4433 1 105 . 1 1 16 16 THR HG23 H 1 1.297 . . 1 . . . . . . . . 4433 1 106 . 1 1 16 16 THR H H 1 7.841 . . 1 . . . . . . . . 4433 1 107 . 1 1 17 17 GLN HA H 1 4.229 . . 1 . . . . . . . . 4433 1 108 . 1 1 17 17 GLN HB2 H 1 2.025 . . 1 . . . . . . . . 4433 1 109 . 1 1 17 17 GLN HE21 H 1 6.754 . . 1 . . . . . . . . 4433 1 110 . 1 1 17 17 GLN HE22 H 1 7.302 . . 1 . . . . . . . . 4433 1 111 . 1 1 17 17 GLN HG2 H 1 2.231 . . 1 . . . . . . . . 4433 1 112 . 1 1 17 17 GLN H H 1 7.959 . . 1 . . . . . . . . 4433 1 113 . 1 1 18 18 TYR HA H 1 4.492 . . 1 . . . . . . . . 4433 1 114 . 1 1 18 18 TYR HB2 H 1 2.958 . . 1 . . . . . . . . 4433 1 115 . 1 1 18 18 TYR HB3 H 1 3.064 . . 1 . . . . . . . . 4433 1 116 . 1 1 18 18 TYR HD1 H 1 7.112 . . 3 . . . . . . . . 4433 1 117 . 1 1 18 18 TYR HD2 H 1 7.126 . . 3 . . . . . . . . 4433 1 118 . 1 1 18 18 TYR HE1 H 1 6.774 . . 3 . . . . . . . . 4433 1 119 . 1 1 18 18 TYR HE2 H 1 6.781 . . 3 . . . . . . . . 4433 1 120 . 1 1 18 18 TYR H H 1 7.874 . . 1 . . . . . . . . 4433 1 121 . 1 1 19 19 SER HA H 1 4.325 . . 1 . . . . . . . . 4433 1 122 . 1 1 19 19 SER HB2 H 1 3.855 . . 1 . . . . . . . . 4433 1 123 . 1 1 19 19 SER HB3 H 1 3.924 . . 1 . . . . . . . . 4433 1 124 . 1 1 19 19 SER H H 1 8.088 . . 1 . . . . . . . . 4433 1 125 . 1 1 20 20 GLY HA2 H 1 3.957 . . 2 . . . . . . . . 4433 1 126 . 1 1 20 20 GLY H H 1 7.563 . . 1 . . . . . . . . 4433 1 127 . 1 1 21 21 SER HA H 1 4.444 . . 1 . . . . . . . . 4433 1 128 . 1 1 21 21 SER HB2 H 1 3.891 . . 1 . . . . . . . . 4433 1 129 . 1 1 21 21 SER HB3 H 1 3.959 . . 1 . . . . . . . . 4433 1 130 . 1 1 21 21 SER H H 1 7.986 . . 1 . . . . . . . . 4433 1 131 . 1 1 22 22 ARG HA H 1 4.339 . . 1 . . . . . . . . 4433 1 132 . 1 1 22 22 ARG HB2 H 1 1.77 . . 1 . . . . . . . . 4433 1 133 . 1 1 22 22 ARG HB3 H 1 1.911 . . 1 . . . . . . . . 4433 1 134 . 1 1 22 22 ARG HD2 H 1 3.161 . . 2 . . . . . . . . 4433 1 135 . 1 1 22 22 ARG HE H 1 7.075 . . 1 . . . . . . . . 4433 1 136 . 1 1 22 22 ARG HG2 H 1 1.665 . . 2 . . . . . . . . 4433 1 137 . 1 1 22 22 ARG H H 1 8.009 . . 1 . . . . . . . . 4433 1 138 . 1 1 23 23 ALA HA H 1 4.207 . . 1 . . . . . . . . 4433 1 139 . 1 1 23 23 ALA HB1 H 1 1.367 . . 1 . . . . . . . . 4433 1 140 . 1 1 23 23 ALA HB2 H 1 1.367 . . 1 . . . . . . . . 4433 1 141 . 1 1 23 23 ALA HB3 H 1 1.367 . . 1 . . . . . . . . 4433 1 142 . 1 1 23 23 ALA H H 1 7.858 . . 1 . . . . . . . . 4433 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_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4433 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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_two . 4433 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 PRO HA H 1 4.395 . . 1 . . . . . . . . 4433 2 2 . 1 1 1 1 PRO HB2 H 1 2.451 . . 2 . . . . . . . . 4433 2 3 . 1 1 1 1 PRO HD2 H 1 3.385 . . 2 . . . . . . . . 4433 2 4 . 1 1 1 1 PRO HG2 H 1 2.035 . . 2 . . . . . . . . 4433 2 5 . 1 1 2 2 ALA HA H 1 4.368 . . 1 . . . . . . . . 4433 2 6 . 1 1 2 2 ALA HB1 H 1 1.406 . . 1 . . . . . . . . 4433 2 7 . 1 1 2 2 ALA HB2 H 1 1.406 . . 1 . . . . . . . . 4433 2 8 . 1 1 2 2 ALA HB3 H 1 1.406 . . 1 . . . . . . . . 4433 2 9 . 1 1 2 2 ALA H H 1 8.799 . . 1 . . . . . . . . 4433 2 10 . 1 1 3 3 ARG HA H 1 4.3 . . 1 . . . . . . . . 4433 2 11 . 1 1 3 3 ARG HB2 H 1 1.824 . . 1 . . . . . . . . 4433 2 12 . 1 1 3 3 ARG HB3 H 1 1.653 . . 1 . . . . . . . . 4433 2 13 . 1 1 3 3 ARG HD2 H 1 3.181 . . 2 . . . . . . . . 4433 2 14 . 1 1 3 3 ARG HE H 1 7.459 . . 1 . . . . . . . . 4433 2 15 . 1 1 3 3 ARG HG2 H 1 1.401 . . 2 . . . . . . . . 4433 2 16 . 1 1 3 3 ARG H H 1 8.585 . . 1 . . . . . . . . 4433 2 17 . 1 1 4 4 VAL HA H 1 4.027 . . 1 . . . . . . . . 4433 2 18 . 1 1 4 4 VAL HB H 1 2.09 . . 1 . . . . . . . . 4433 2 19 . 1 1 4 4 VAL HG11 H 1 0.935 . . 2 . . . . . . . . 4433 2 20 . 1 1 4 4 VAL HG12 H 1 0.935 . . 2 . . . . . . . . 4433 2 21 . 1 1 4 4 VAL HG13 H 1 0.935 . . 2 . . . . . . . . 4433 2 22 . 1 1 4 4 VAL HG21 H 1 0.954 . . 2 . . . . . . . . 4433 2 23 . 1 1 4 4 VAL HG22 H 1 0.954 . . 2 . . . . . . . . 4433 2 24 . 1 1 4 4 VAL HG23 H 1 0.954 . . 2 . . . . . . . . 4433 2 25 . 1 1 4 4 VAL H H 1 8.162 . . 1 . . . . . . . . 4433 2 26 . 1 1 5 5 GLY HA2 H 1 3.928 . . 1 . . . . . . . . 4433 2 27 . 1 1 5 5 GLY H H 1 8.504 . . 1 . . . . . . . . 4433 2 28 . 1 1 6 6 LEU HA H 1 4.277 . . 1 . . . . . . . . 4433 2 29 . 1 1 6 6 LEU HB2 H 1 1.644 . . 2 . . . . . . . . 4433 2 30 . 1 1 6 6 LEU HD11 H 1 0.915 . . 2 . . . . . . . . 4433 2 31 . 1 1 6 6 LEU HD12 H 1 0.915 . . 2 . . . . . . . . 4433 2 32 . 1 1 6 6 LEU HD13 H 1 0.915 . . 2 . . . . . . . . 4433 2 33 . 1 1 6 6 LEU HD21 H 1 0.879 . . 2 . . . . . . . . 4433 2 34 . 1 1 6 6 LEU HD22 H 1 0.879 . . 2 . . . . . . . . 4433 2 35 . 1 1 6 6 LEU HD23 H 1 0.879 . . 2 . . . . . . . . 4433 2 36 . 1 1 6 6 LEU HG H 1 1.603 . . 1 . . . . . . . . 4433 2 37 . 1 1 6 6 LEU H H 1 8.191 . . 1 . . . . . . . . 4433 2 38 . 1 1 7 7 GLY HA2 H 1 4.017 . . 1 . . . . . . . . 4433 2 39 . 1 1 7 7 GLY HA3 H 1 3.941 . . 1 . . . . . . . . 4433 2 40 . 1 1 7 7 GLY H H 1 8.353 . . 1 . . . . . . . . 4433 2 41 . 1 1 8 8 ILE HA H 1 3.855 . . 1 . . . . . . . . 4433 2 42 . 1 1 8 8 ILE HB H 1 1.957 . . 1 . . . . . . . . 4433 2 43 . 1 1 8 8 ILE HD11 H 1 0.934 . . 1 . . . . . . . . 4433 2 44 . 1 1 8 8 ILE HD12 H 1 0.934 . . 1 . . . . . . . . 4433 2 45 . 1 1 8 8 ILE HD13 H 1 0.934 . . 1 . . . . . . . . 4433 2 46 . 1 1 8 8 ILE HG12 H 1 1.631 . . 2 . . . . . . . . 4433 2 47 . 1 1 8 8 ILE HG13 H 1 1.239 . . 2 . . . . . . . . 4433 2 48 . 1 1 8 8 ILE HG21 H 1 0.956 . . 1 . . . . . . . . 4433 2 49 . 1 1 8 8 ILE HG22 H 1 0.956 . . 1 . . . . . . . . 4433 2 50 . 1 1 8 8 ILE HG23 H 1 0.956 . . 1 . . . . . . . . 4433 2 51 . 1 1 8 8 ILE H H 1 8.544 . . 1 . . . . . . . . 4433 2 52 . 1 1 9 9 THR HA H 1 3.948 . . 1 . . . . . . . . 4433 2 53 . 1 1 9 9 THR HB H 1 4.267 . . 1 . . . . . . . . 4433 2 54 . 1 1 9 9 THR HG21 H 1 1.242 . . 1 . . . . . . . . 4433 2 55 . 1 1 9 9 THR HG22 H 1 1.242 . . 1 . . . . . . . . 4433 2 56 . 1 1 9 9 THR HG23 H 1 1.242 . . 1 . . . . . . . . 4433 2 57 . 1 1 9 9 THR H H 1 8.332 . . 1 . . . . . . . . 4433 2 58 . 1 1 10 10 THR HA H 1 4.022 . . 1 . . . . . . . . 4433 2 59 . 1 1 10 10 THR HB H 1 4.286 . . 1 . . . . . . . . 4433 2 60 . 1 1 10 10 THR HG21 H 1 1.253 . . 1 . . . . . . . . 4433 2 61 . 1 1 10 10 THR HG22 H 1 1.253 . . 1 . . . . . . . . 4433 2 62 . 1 1 10 10 THR HG23 H 1 1.253 . . 1 . . . . . . . . 4433 2 63 . 1 1 10 10 THR H H 1 7.913 . . 1 . . . . . . . . 4433 2 64 . 1 1 11 11 VAL HA H 1 3.759 . . 1 . . . . . . . . 4433 2 65 . 1 1 11 11 VAL HB H 1 2.225 . . 1 . . . . . . . . 4433 2 66 . 1 1 11 11 VAL HG11 H 1 1.043 . . 2 . . . . . . . . 4433 2 67 . 1 1 11 11 VAL HG12 H 1 1.043 . . 2 . . . . . . . . 4433 2 68 . 1 1 11 11 VAL HG13 H 1 1.043 . . 2 . . . . . . . . 4433 2 69 . 1 1 11 11 VAL HG21 H 1 0.932 . . 2 . . . . . . . . 4433 2 70 . 1 1 11 11 VAL HG22 H 1 0.932 . . 2 . . . . . . . . 4433 2 71 . 1 1 11 11 VAL HG23 H 1 0.932 . . 2 . . . . . . . . 4433 2 72 . 1 1 11 11 VAL H H 1 7.775 . . 1 . . . . . . . . 4433 2 73 . 1 1 12 12 LEU HA H 1 4.162 . . 1 . . . . . . . . 4433 2 74 . 1 1 12 12 LEU HB2 H 1 1.806 . . 1 . . . . . . . . 4433 2 75 . 1 1 12 12 LEU HB3 H 1 1.859 . . 1 . . . . . . . . 4433 2 76 . 1 1 12 12 LEU HD11 H 1 0.928 . . 2 . . . . . . . . 4433 2 77 . 1 1 12 12 LEU HD12 H 1 0.928 . . 2 . . . . . . . . 4433 2 78 . 1 1 12 12 LEU HD13 H 1 0.928 . . 2 . . . . . . . . 4433 2 79 . 1 1 12 12 LEU HD21 H 1 0.845 . . 2 . . . . . . . . 4433 2 80 . 1 1 12 12 LEU HD22 H 1 0.845 . . 2 . . . . . . . . 4433 2 81 . 1 1 12 12 LEU HD23 H 1 0.845 . . 2 . . . . . . . . 4433 2 82 . 1 1 12 12 LEU HG H 1 1.599 . . 1 . . . . . . . . 4433 2 83 . 1 1 12 12 LEU H H 1 8.215 . . 1 . . . . . . . . 4433 2 84 . 1 1 13 13 THR HA H 1 4.113 . . 1 . . . . . . . . 4433 2 85 . 1 1 13 13 THR HB H 1 4.329 . . 1 . . . . . . . . 4433 2 86 . 1 1 13 13 THR HG21 H 1 1.256 . . 1 . . . . . . . . 4433 2 87 . 1 1 13 13 THR HG22 H 1 1.256 . . 1 . . . . . . . . 4433 2 88 . 1 1 13 13 THR HG23 H 1 1.256 . . 1 . . . . . . . . 4433 2 89 . 1 1 13 13 THR H H 1 8.133 . . 1 . . . . . . . . 4433 2 90 . 1 1 14 14 MET HA H 1 4.362 . . 1 . . . . . . . . 4433 2 91 . 1 1 14 14 MET HB2 H 1 2.151 . . 1 . . . . . . . . 4433 2 92 . 1 1 14 14 MET HB3 H 1 2.251 . . 1 . . . . . . . . 4433 2 93 . 1 1 14 14 MET HG2 H 1 2.617 . . 1 . . . . . . . . 4433 2 94 . 1 1 14 14 MET HG3 H 1 2.743 . . 1 . . . . . . . . 4433 2 95 . 1 1 14 14 MET H H 1 8.025 . . 1 . . . . . . . . 4433 2 96 . 1 1 15 15 THR HA H 1 3.924 . . 1 . . . . . . . . 4433 2 97 . 1 1 15 15 THR HB H 1 4.289 . . 1 . . . . . . . . 4433 2 98 . 1 1 15 15 THR HG21 H 1 1.254 . . 1 . . . . . . . . 4433 2 99 . 1 1 15 15 THR HG22 H 1 1.254 . . 1 . . . . . . . . 4433 2 100 . 1 1 15 15 THR HG23 H 1 1.254 . . 1 . . . . . . . . 4433 2 101 . 1 1 15 15 THR H H 1 7.916 . . 1 . . . . . . . . 4433 2 102 . 1 1 16 16 THR HA H 1 4.138 . . 1 . . . . . . . . 4433 2 103 . 1 1 16 16 THR HB H 1 4.301 . . 1 . . . . . . . . 4433 2 104 . 1 1 16 16 THR HG21 H 1 1.257 . . 1 . . . . . . . . 4433 2 105 . 1 1 16 16 THR HG22 H 1 1.257 . . 1 . . . . . . . . 4433 2 106 . 1 1 16 16 THR HG23 H 1 1.257 . . 1 . . . . . . . . 4433 2 107 . 1 1 16 16 THR H H 1 7.831 . . 1 . . . . . . . . 4433 2 108 . 1 1 17 17 GLN HA H 1 4.206 . . 1 . . . . . . . . 4433 2 109 . 1 1 17 17 GLN HB2 H 1 2.006 . . 2 . . . . . . . . 4433 2 110 . 1 1 17 17 GLN HE21 H 1 6.778 . . 1 . . . . . . . . 4433 2 111 . 1 1 17 17 GLN HE22 H 1 7.386 . . 1 . . . . . . . . 4433 2 112 . 1 1 17 17 GLN HG2 H 1 2.239 . . 2 . . . . . . . . 4433 2 113 . 1 1 17 17 GLN H H 1 8.077 . . 1 . . . . . . . . 4433 2 114 . 1 1 18 18 TYR HA H 1 4.468 . . 1 . . . . . . . . 4433 2 115 . 1 1 18 18 TYR HB2 H 1 2.952 . . 1 . . . . . . . . 4433 2 116 . 1 1 18 18 TYR HB3 H 1 3.085 . . 1 . . . . . . . . 4433 2 117 . 1 1 18 18 TYR HD1 H 1 7.085 . . 3 . . . . . . . . 4433 2 118 . 1 1 18 18 TYR HD2 H 1 7.097 . . 3 . . . . . . . . 4433 2 119 . 1 1 18 18 TYR HE1 H 1 6.762 . . 3 . . . . . . . . 4433 2 120 . 1 1 18 18 TYR HE2 H 1 6.769 . . 3 . . . . . . . . 4433 2 121 . 1 1 18 18 TYR H H 1 7.933 . . 1 . . . . . . . . 4433 2 122 . 1 1 19 19 SER HA H 1 4.299 . . 1 . . . . . . . . 4433 2 123 . 1 1 19 19 SER HB2 H 1 3.832 . . 1 . . . . . . . . 4433 2 124 . 1 1 19 19 SER HB3 H 1 3.926 . . 1 . . . . . . . . 4433 2 125 . 1 1 19 19 SER H H 1 8.06 . . 1 . . . . . . . . 4433 2 126 . 1 1 20 20 GLY HA2 H 1 3.949 . . 2 . . . . . . . . 4433 2 127 . 1 1 20 20 GLY H H 1 7.922 . . 1 . . . . . . . . 4433 2 128 . 1 1 21 21 SER HA H 1 4.409 . . 1 . . . . . . . . 4433 2 129 . 1 1 21 21 SER HB2 H 1 3.844 . . 1 . . . . . . . . 4433 2 130 . 1 1 21 21 SER HB3 H 1 3.949 . . 1 . . . . . . . . 4433 2 131 . 1 1 21 21 SER H H 1 8.101 . . 1 . . . . . . . . 4433 2 132 . 1 1 22 22 ARG HA H 1 4.323 . . 1 . . . . . . . . 4433 2 133 . 1 1 22 22 ARG HB2 H 1 1.876 . . 1 . . . . . . . . 4433 2 134 . 1 1 22 22 ARG HB3 H 1 1.742 . . 1 . . . . . . . . 4433 2 135 . 1 1 22 22 ARG HD2 H 1 3.155 . . 2 . . . . . . . . 4433 2 136 . 1 1 22 22 ARG HE H 1 7.324 . . 1 . . . . . . . . 4433 2 137 . 1 1 22 22 ARG HG2 H 1 1.633 . . 1 . . . . . . . . 4433 2 138 . 1 1 22 22 ARG H H 1 8.228 . . 1 . . . . . . . . 4433 2 139 . 1 1 23 23 ALA HA H 1 4.165 . . 1 . . . . . . . . 4433 2 140 . 1 1 23 23 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4433 2 141 . 1 1 23 23 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4433 2 142 . 1 1 23 23 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4433 2 143 . 1 1 23 23 ALA H H 1 8.009 . . 1 . . . . . . . . 4433 2 stop_ save_