################################### # 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 4142 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4142 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 LEU HA H 1 4.30 . . 1 . . . . . . . . 4142 1 2 . 1 1 1 1 LEU HB2 H 1 2.27 . . 1 . . . . . . . . 4142 1 3 . 1 1 1 1 LEU HB3 H 1 2.27 . . 1 . . . . . . . . 4142 1 4 . 1 1 1 1 LEU HG H 1 1.53 . . 1 . . . . . . . . 4142 1 5 . 1 1 1 1 LEU HD11 H 1 0.85 . . 2 . . . . . . . . 4142 1 6 . 1 1 1 1 LEU HD12 H 1 0.85 . . 2 . . . . . . . . 4142 1 7 . 1 1 1 1 LEU HD13 H 1 0.85 . . 2 . . . . . . . . 4142 1 8 . 1 1 1 1 LEU HD21 H 1 0.80 . . 2 . . . . . . . . 4142 1 9 . 1 1 1 1 LEU HD22 H 1 0.80 . . 2 . . . . . . . . 4142 1 10 . 1 1 1 1 LEU HD23 H 1 0.80 . . 2 . . . . . . . . 4142 1 11 . 1 1 2 2 ASN HA H 1 4.96 . . 1 . . . . . . . . 4142 1 12 . 1 1 2 2 ASN HB2 H 1 2.94 . . 2 . . . . . . . . 4142 1 13 . 1 1 2 2 ASN HB3 H 1 3.16 . . 2 . . . . . . . . 4142 1 14 . 1 1 3 3 CYS HB2 H 1 3.38 . . 2 . . . . . . . . 4142 1 15 . 1 1 3 3 CYS HB3 H 1 2.91 . . 2 . . . . . . . . 4142 1 16 . 1 1 4 4 GLY H H 1 8.74 . . 1 . . . . . . . . 4142 1 17 . 1 1 4 4 GLY HA2 H 1 3.81 . . 2 . . . . . . . . 4142 1 18 . 1 1 4 4 GLY HA3 H 1 3.96 . . 2 . . . . . . . . 4142 1 19 . 1 1 5 5 GLN H H 1 7.92 . . 1 . . . . . . . . 4142 1 20 . 1 1 5 5 GLN HA H 1 4.24 . . 1 . . . . . . . . 4142 1 21 . 1 1 5 5 GLN HB2 H 1 2.01 . . 2 . . . . . . . . 4142 1 22 . 1 1 5 5 GLN HB3 H 1 2.34 . . 2 . . . . . . . . 4142 1 23 . 1 1 5 5 GLN HG2 H 1 2.53 . . 1 . . . . . . . . 4142 1 24 . 1 1 5 5 GLN HG3 H 1 2.53 . . 1 . . . . . . . . 4142 1 25 . 1 1 6 6 VAL H H 1 7.50 . . 1 . . . . . . . . 4142 1 26 . 1 1 6 6 VAL HA H 1 3.55 . . 1 . . . . . . . . 4142 1 27 . 1 1 6 6 VAL HB H 1 2.29 . . 1 . . . . . . . . 4142 1 28 . 1 1 6 6 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4142 1 29 . 1 1 6 6 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4142 1 30 . 1 1 6 6 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4142 1 31 . 1 1 6 6 VAL HG21 H 1 0.90 . . 2 . . . . . . . . 4142 1 32 . 1 1 6 6 VAL HG22 H 1 0.90 . . 2 . . . . . . . . 4142 1 33 . 1 1 6 6 VAL HG23 H 1 0.90 . . 2 . . . . . . . . 4142 1 34 . 1 1 7 7 ASP H H 1 8.50 . . 1 . . . . . . . . 4142 1 35 . 1 1 7 7 ASP HA H 1 4.18 . . 1 . . . . . . . . 4142 1 36 . 1 1 7 7 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4142 1 37 . 1 1 7 7 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4142 1 38 . 1 1 8 8 SER H H 1 7.86 . . 1 . . . . . . . . 4142 1 39 . 1 1 8 8 SER HA H 1 4.95 . . 1 . . . . . . . . 4142 1 40 . 1 1 8 8 SER HB2 H 1 4.03 . . 2 . . . . . . . . 4142 1 41 . 1 1 8 8 SER HB3 H 1 4.25 . . 2 . . . . . . . . 4142 1 42 . 1 1 9 9 LYS H H 1 7.74 . . 1 . . . . . . . . 4142 1 43 . 1 1 9 9 LYS HA H 1 4.23 . . 1 . . . . . . . . 4142 1 44 . 1 1 9 9 LYS HB2 H 1 2.14 . . 2 . . . . . . . . 4142 1 45 . 1 1 9 9 LYS HB3 H 1 2.01 . . 2 . . . . . . . . 4142 1 46 . 1 1 9 9 LYS HG2 H 1 1.70 . . 2 . . . . . . . . 4142 1 47 . 1 1 9 9 LYS HG3 H 1 1.61 . . 2 . . . . . . . . 4142 1 48 . 1 1 9 9 LYS HD2 H 1 1.76 . . 2 . . . . . . . . 4142 1 49 . 1 1 9 9 LYS HD3 H 1 1.82 . . 2 . . . . . . . . 4142 1 50 . 1 1 9 9 LYS HE2 H 1 2.99 . . 2 . . . . . . . . 4142 1 51 . 1 1 9 9 LYS HE3 H 1 2.73 . . 2 . . . . . . . . 4142 1 52 . 1 1 10 10 MET H H 1 7.74 . . 1 . . . . . . . . 4142 1 53 . 1 1 10 10 MET HA H 1 4.84 . . 1 . . . . . . . . 4142 1 54 . 1 1 10 10 MET HB2 H 1 2.00 . . 2 . . . . . . . . 4142 1 55 . 1 1 10 10 MET HB3 H 1 2.13 . . 2 . . . . . . . . 4142 1 56 . 1 1 10 10 MET HG2 H 1 2.57 . . 2 . . . . . . . . 4142 1 57 . 1 1 10 10 MET HG3 H 1 2.44 . . 2 . . . . . . . . 4142 1 58 . 1 1 10 10 MET HE1 H 1 1.92 . . 1 . . . . . . . . 4142 1 59 . 1 1 10 10 MET HE2 H 1 1.92 . . 1 . . . . . . . . 4142 1 60 . 1 1 10 10 MET HE3 H 1 1.92 . . 1 . . . . . . . . 4142 1 61 . 1 1 11 11 LYS H H 1 7.92 . . 1 . . . . . . . . 4142 1 62 . 1 1 11 11 LYS HA H 1 4.16 . . 1 . . . . . . . . 4142 1 63 . 1 1 11 11 LYS HB2 H 1 2.14 . . 2 . . . . . . . . 4142 1 64 . 1 1 11 11 LYS HB3 H 1 2.01 . . 2 . . . . . . . . 4142 1 65 . 1 1 11 11 LYS HG2 H 1 1.61 . . 2 . . . . . . . . 4142 1 66 . 1 1 11 11 LYS HG3 H 1 1.56 . . 2 . . . . . . . . 4142 1 67 . 1 1 11 11 LYS HD2 H 1 1.81 . . 2 . . . . . . . . 4142 1 68 . 1 1 11 11 LYS HD3 H 1 2.19 . . 2 . . . . . . . . 4142 1 69 . 1 1 11 11 LYS HE2 H 1 3.73 . . 1 . . . . . . . . 4142 1 70 . 1 1 11 11 LYS HE3 H 1 3.73 . . 1 . . . . . . . . 4142 1 71 . 1 1 12 12 PRO HB2 H 1 1.35 . . 2 . . . . . . . . 4142 1 72 . 1 1 12 12 PRO HB3 H 1 2.13 . . 2 . . . . . . . . 4142 1 73 . 1 1 12 12 PRO HG2 H 1 1.90 . . 2 . . . . . . . . 4142 1 74 . 1 1 12 12 PRO HG3 H 1 2.01 . . 2 . . . . . . . . 4142 1 75 . 1 1 12 12 PRO HD2 H 1 3.65 . . 2 . . . . . . . . 4142 1 76 . 1 1 12 12 PRO HD3 H 1 3.84 . . 2 . . . . . . . . 4142 1 77 . 1 1 13 13 CYS H H 1 8.69 . . 1 . . . . . . . . 4142 1 78 . 1 1 13 13 CYS HA H 1 4.81 . . 1 . . . . . . . . 4142 1 79 . 1 1 13 13 CYS HB2 H 1 3.28 . . 2 . . . . . . . . 4142 1 80 . 1 1 13 13 CYS HB3 H 1 3.22 . . 2 . . . . . . . . 4142 1 81 . 1 1 14 14 LEU H H 1 8.24 . . 1 . . . . . . . . 4142 1 82 . 1 1 14 14 LEU HA H 1 3.87 . . 1 . . . . . . . . 4142 1 83 . 1 1 14 14 LEU HB2 H 1 1.75 . . 2 . . . . . . . . 4142 1 84 . 1 1 14 14 LEU HB3 H 1 1.68 . . 2 . . . . . . . . 4142 1 85 . 1 1 14 14 LEU HG H 1 1.40 . . 1 . . . . . . . . 4142 1 86 . 1 1 14 14 LEU HD11 H 1 0.95 . . 2 . . . . . . . . 4142 1 87 . 1 1 14 14 LEU HD12 H 1 0.95 . . 2 . . . . . . . . 4142 1 88 . 1 1 14 14 LEU HD13 H 1 0.95 . . 2 . . . . . . . . 4142 1 89 . 1 1 14 14 LEU HD21 H 1 0.89 . . 2 . . . . . . . . 4142 1 90 . 1 1 14 14 LEU HD22 H 1 0.89 . . 2 . . . . . . . . 4142 1 91 . 1 1 14 14 LEU HD23 H 1 0.89 . . 2 . . . . . . . . 4142 1 92 . 1 1 15 15 THR H H 1 8.38 . . 1 . . . . . . . . 4142 1 93 . 1 1 15 15 THR HA H 1 4.09 . . 1 . . . . . . . . 4142 1 94 . 1 1 15 15 THR HB H 1 4.26 . . 1 . . . . . . . . 4142 1 95 . 1 1 15 15 THR HG21 H 1 1.41 . . 1 . . . . . . . . 4142 1 96 . 1 1 15 15 THR HG22 H 1 1.41 . . 1 . . . . . . . . 4142 1 97 . 1 1 15 15 THR HG23 H 1 1.41 . . 1 . . . . . . . . 4142 1 98 . 1 1 16 16 TYR H H 1 7.29 . . 1 . . . . . . . . 4142 1 99 . 1 1 16 16 TYR HA H 1 4.55 . . 1 . . . . . . . . 4142 1 100 . 1 1 16 16 TYR HB2 H 1 3.50 . . 2 . . . . . . . . 4142 1 101 . 1 1 16 16 TYR HB3 H 1 3.03 . . 2 . . . . . . . . 4142 1 102 . 1 1 16 16 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 4142 1 103 . 1 1 16 16 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 4142 1 104 . 1 1 16 16 TYR HE1 H 1 6.64 . . 1 . . . . . . . . 4142 1 105 . 1 1 16 16 TYR HE2 H 1 6.64 . . 1 . . . . . . . . 4142 1 106 . 1 1 17 17 VAL H H 1 8.19 . . 1 . . . . . . . . 4142 1 107 . 1 1 17 17 VAL HA H 1 3.78 . . 1 . . . . . . . . 4142 1 108 . 1 1 17 17 VAL HB H 1 2.39 . . 1 . . . . . . . . 4142 1 109 . 1 1 17 17 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4142 1 110 . 1 1 17 17 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4142 1 111 . 1 1 17 17 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4142 1 112 . 1 1 17 17 VAL HG21 H 1 0.97 . . 2 . . . . . . . . 4142 1 113 . 1 1 17 17 VAL HG22 H 1 0.97 . . 2 . . . . . . . . 4142 1 114 . 1 1 17 17 VAL HG23 H 1 0.97 . . 2 . . . . . . . . 4142 1 115 . 1 1 18 18 GLN H H 1 7.63 . . 1 . . . . . . . . 4142 1 116 . 1 1 18 18 GLN HA H 1 4.79 . . 1 . . . . . . . . 4142 1 117 . 1 1 18 18 GLN HB2 H 1 2.09 . . 2 . . . . . . . . 4142 1 118 . 1 1 18 18 GLN HB3 H 1 2.23 . . 2 . . . . . . . . 4142 1 119 . 1 1 18 18 GLN HG2 H 1 2.44 . . 2 . . . . . . . . 4142 1 120 . 1 1 18 18 GLN HG3 H 1 2.34 . . 2 . . . . . . . . 4142 1 121 . 1 1 18 18 GLN HE21 H 1 6.75 . . 1 . . . . . . . . 4142 1 122 . 1 1 18 18 GLN HE22 H 1 6.75 . . 1 . . . . . . . . 4142 1 123 . 1 1 19 19 GLY H H 1 7.76 . . 1 . . . . . . . . 4142 1 124 . 1 1 19 19 GLY HA2 H 1 3.74 . . 2 . . . . . . . . 4142 1 125 . 1 1 19 19 GLY HA3 H 1 3.48 . . 2 . . . . . . . . 4142 1 126 . 1 1 20 20 GLY H H 1 8.28 . . 1 . . . . . . . . 4142 1 127 . 1 1 20 20 GLY HA2 H 1 4.47 . . 2 . . . . . . . . 4142 1 128 . 1 1 20 20 GLY HA3 H 1 3.73 . . 2 . . . . . . . . 4142 1 129 . 1 1 21 21 PRO HA H 1 3.91 . . 1 . . . . . . . . 4142 1 130 . 1 1 21 21 PRO HB2 H 1 1.90 . . 2 . . . . . . . . 4142 1 131 . 1 1 21 21 PRO HB3 H 1 2.35 . . 2 . . . . . . . . 4142 1 132 . 1 1 21 21 PRO HG2 H 1 2.04 . . 2 . . . . . . . . 4142 1 133 . 1 1 21 21 PRO HG3 H 1 1.55 . . 2 . . . . . . . . 4142 1 134 . 1 1 21 21 PRO HD2 H 1 3.56 . . 2 . . . . . . . . 4142 1 135 . 1 1 21 21 PRO HD3 H 1 3.64 . . 2 . . . . . . . . 4142 1 136 . 1 1 22 22 GLY H H 1 8.16 . . 1 . . . . . . . . 4142 1 137 . 1 1 22 22 GLY HA2 H 1 3.22 . . 2 . . . . . . . . 4142 1 138 . 1 1 22 22 GLY HA3 H 1 4.16 . . 2 . . . . . . . . 4142 1 139 . 1 1 23 23 PRO HA H 1 3.94 . . 1 . . . . . . . . 4142 1 140 . 1 1 23 23 PRO HB2 H 1 1.98 . . 2 . . . . . . . . 4142 1 141 . 1 1 23 23 PRO HB3 H 1 1.81 . . 2 . . . . . . . . 4142 1 142 . 1 1 23 23 PRO HG2 H 1 1.74 . . 2 . . . . . . . . 4142 1 143 . 1 1 23 23 PRO HG3 H 1 1.41 . . 2 . . . . . . . . 4142 1 144 . 1 1 23 23 PRO HD2 H 1 3.32 . . 2 . . . . . . . . 4142 1 145 . 1 1 23 23 PRO HD3 H 1 2.66 . . 2 . . . . . . . . 4142 1 146 . 1 1 24 24 SER H H 1 8.97 . . 1 . . . . . . . . 4142 1 147 . 1 1 24 24 SER HA H 1 4.18 . . 1 . . . . . . . . 4142 1 148 . 1 1 24 24 SER HB2 H 1 3.88 . . 2 . . . . . . . . 4142 1 149 . 1 1 24 24 SER HB3 H 1 3.97 . . 2 . . . . . . . . 4142 1 150 . 1 1 25 25 GLY H H 1 8.67 . . 1 . . . . . . . . 4142 1 151 . 1 1 25 25 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 4142 1 152 . 1 1 25 25 GLY HA3 H 1 3.92 . . 2 . . . . . . . . 4142 1 153 . 1 1 26 26 GLU H H 1 8.87 . . 1 . . . . . . . . 4142 1 154 . 1 1 26 26 GLU HA H 1 4.15 . . 1 . . . . . . . . 4142 1 155 . 1 1 26 26 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 4142 1 156 . 1 1 26 26 GLU HB3 H 1 2.09 . . 2 . . . . . . . . 4142 1 157 . 1 1 26 26 GLU HG2 H 1 2.48 . . 2 . . . . . . . . 4142 1 158 . 1 1 26 26 GLU HG3 H 1 2.39 . . 2 . . . . . . . . 4142 1 159 . 1 1 27 27 CYS H H 1 8.03 . . 1 . . . . . . . . 4142 1 160 . 1 1 27 27 CYS HA H 1 4.40 . . 1 . . . . . . . . 4142 1 161 . 1 1 27 27 CYS HB2 H 1 3.31 . . 2 . . . . . . . . 4142 1 162 . 1 1 27 27 CYS HB3 H 1 2.90 . . 2 . . . . . . . . 4142 1 163 . 1 1 28 28 CYS H H 1 8.18 . . 1 . . . . . . . . 4142 1 164 . 1 1 28 28 CYS HA H 1 4.67 . . 1 . . . . . . . . 4142 1 165 . 1 1 28 28 CYS HB2 H 1 2.82 . . 2 . . . . . . . . 4142 1 166 . 1 1 28 28 CYS HB3 H 1 3.04 . . 2 . . . . . . . . 4142 1 167 . 1 1 29 29 ASN H H 1 8.87 . . 1 . . . . . . . . 4142 1 168 . 1 1 29 29 ASN HA H 1 4.49 . . 1 . . . . . . . . 4142 1 169 . 1 1 29 29 ASN HB2 H 1 2.92 . . 2 . . . . . . . . 4142 1 170 . 1 1 29 29 ASN HB3 H 1 2.98 . . 2 . . . . . . . . 4142 1 171 . 1 1 29 29 ASN HD21 H 1 6.80 . . 2 . . . . . . . . 4142 1 172 . 1 1 29 29 ASN HD22 H 1 7.60 . . 2 . . . . . . . . 4142 1 173 . 1 1 30 30 GLY H H 1 7.99 . . 1 . . . . . . . . 4142 1 174 . 1 1 30 30 GLY HA2 H 1 4.20 . . 2 . . . . . . . . 4142 1 175 . 1 1 30 30 GLY HA3 H 1 3.89 . . 2 . . . . . . . . 4142 1 176 . 1 1 31 31 VAL H H 1 8.16 . . 1 . . . . . . . . 4142 1 177 . 1 1 31 31 VAL HA H 1 3.59 . . 1 . . . . . . . . 4142 1 178 . 1 1 31 31 VAL HB H 1 2.27 . . 1 . . . . . . . . 4142 1 179 . 1 1 31 31 VAL HG11 H 1 1.13 . . 2 . . . . . . . . 4142 1 180 . 1 1 31 31 VAL HG12 H 1 1.13 . . 2 . . . . . . . . 4142 1 181 . 1 1 31 31 VAL HG13 H 1 1.13 . . 2 . . . . . . . . 4142 1 182 . 1 1 31 31 VAL HG21 H 1 0.83 . . 2 . . . . . . . . 4142 1 183 . 1 1 31 31 VAL HG22 H 1 0.83 . . 2 . . . . . . . . 4142 1 184 . 1 1 31 31 VAL HG23 H 1 0.83 . . 2 . . . . . . . . 4142 1 185 . 1 1 32 32 ARG H H 1 8.41 . . 1 . . . . . . . . 4142 1 186 . 1 1 32 32 ARG HA H 1 3.87 . . 1 . . . . . . . . 4142 1 187 . 1 1 32 32 ARG HB2 H 1 1.96 . . 2 . . . . . . . . 4142 1 188 . 1 1 32 32 ARG HB3 H 1 1.77 . . 2 . . . . . . . . 4142 1 189 . 1 1 32 32 ARG HG2 H 1 1.61 . . 2 . . . . . . . . 4142 1 190 . 1 1 32 32 ARG HG3 H 1 1.40 . . 2 . . . . . . . . 4142 1 191 . 1 1 32 32 ARG HD2 H 1 3.21 . . 2 . . . . . . . . 4142 1 192 . 1 1 32 32 ARG HD3 H 1 3.33 . . 2 . . . . . . . . 4142 1 193 . 1 1 33 33 ASP H H 1 8.34 . . 1 . . . . . . . . 4142 1 194 . 1 1 33 33 ASP HA H 1 4.49 . . 1 . . . . . . . . 4142 1 195 . 1 1 33 33 ASP HB2 H 1 2.73 . . 2 . . . . . . . . 4142 1 196 . 1 1 33 33 ASP HB3 H 1 2.97 . . 2 . . . . . . . . 4142 1 197 . 1 1 34 34 LEU H H 1 8.25 . . 1 . . . . . . . . 4142 1 198 . 1 1 34 34 LEU HA H 1 4.02 . . 1 . . . . . . . . 4142 1 199 . 1 1 34 34 LEU HB2 H 1 1.83 . . 2 . . . . . . . . 4142 1 200 . 1 1 34 34 LEU HB3 H 1 1.89 . . 2 . . . . . . . . 4142 1 201 . 1 1 34 34 LEU HG H 1 1.58 . . 1 . . . . . . . . 4142 1 202 . 1 1 34 34 LEU HD11 H 1 0.98 . . 2 . . . . . . . . 4142 1 203 . 1 1 34 34 LEU HD12 H 1 0.98 . . 2 . . . . . . . . 4142 1 204 . 1 1 34 34 LEU HD13 H 1 0.98 . . 2 . . . . . . . . 4142 1 205 . 1 1 34 34 LEU HD21 H 1 0.92 . . 2 . . . . . . . . 4142 1 206 . 1 1 34 34 LEU HD22 H 1 0.92 . . 2 . . . . . . . . 4142 1 207 . 1 1 34 34 LEU HD23 H 1 0.92 . . 2 . . . . . . . . 4142 1 208 . 1 1 35 35 HIS H H 1 8.47 . . 1 . . . . . . . . 4142 1 209 . 1 1 35 35 HIS HA H 1 4.03 . . 1 . . . . . . . . 4142 1 210 . 1 1 35 35 HIS HB2 H 1 2.99 . . 2 . . . . . . . . 4142 1 211 . 1 1 35 35 HIS HB3 H 1 3.37 . . 2 . . . . . . . . 4142 1 212 . 1 1 35 35 HIS HD2 H 1 6.94 . . 1 . . . . . . . . 4142 1 213 . 1 1 36 36 ASN H H 1 8.30 . . 1 . . . . . . . . 4142 1 214 . 1 1 36 36 ASN HA H 1 4.39 . . 1 . . . . . . . . 4142 1 215 . 1 1 36 36 ASN HB2 H 1 3.03 . . 2 . . . . . . . . 4142 1 216 . 1 1 36 36 ASN HB3 H 1 2.88 . . 2 . . . . . . . . 4142 1 217 . 1 1 36 36 ASN HD21 H 1 6.91 . . 2 . . . . . . . . 4142 1 218 . 1 1 36 36 ASN HD22 H 1 7.78 . . 2 . . . . . . . . 4142 1 219 . 1 1 37 37 GLN H H 1 8.07 . . 1 . . . . . . . . 4142 1 220 . 1 1 37 37 GLN HA H 1 4.23 . . 1 . . . . . . . . 4142 1 221 . 1 1 37 37 GLN HB2 H 1 2.12 . . 2 . . . . . . . . 4142 1 222 . 1 1 37 37 GLN HB3 H 1 2.17 . . 2 . . . . . . . . 4142 1 223 . 1 1 37 37 GLN HG2 H 1 2.41 . . 2 . . . . . . . . 4142 1 224 . 1 1 37 37 GLN HG3 H 1 2.54 . . 2 . . . . . . . . 4142 1 225 . 1 1 37 37 GLN HE21 H 1 7.43 . . 2 . . . . . . . . 4142 1 226 . 1 1 37 37 GLN HE22 H 1 6.57 . . 2 . . . . . . . . 4142 1 227 . 1 1 38 38 ALA H H 1 7.81 . . 1 . . . . . . . . 4142 1 228 . 1 1 38 38 ALA HA H 1 4.53 . . 1 . . . . . . . . 4142 1 229 . 1 1 38 38 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 4142 1 230 . 1 1 38 38 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 4142 1 231 . 1 1 38 38 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 4142 1 232 . 1 1 39 39 GLN H H 1 8.28 . . 1 . . . . . . . . 4142 1 233 . 1 1 39 39 GLN HA H 1 4.18 . . 1 . . . . . . . . 4142 1 234 . 1 1 39 39 GLN HB2 H 1 2.39 . . 2 . . . . . . . . 4142 1 235 . 1 1 39 39 GLN HB3 H 1 1.94 . . 2 . . . . . . . . 4142 1 236 . 1 1 39 39 GLN HG2 H 1 2.25 . . 1 . . . . . . . . 4142 1 237 . 1 1 39 39 GLN HG3 H 1 2.25 . . 1 . . . . . . . . 4142 1 238 . 1 1 40 40 SER H H 1 8.42 . . 1 . . . . . . . . 4142 1 239 . 1 1 40 40 SER HB2 H 1 4.16 . . 2 . . . . . . . . 4142 1 240 . 1 1 40 40 SER HB3 H 1 4.03 . . 2 . . . . . . . . 4142 1 241 . 1 1 41 41 SER H H 1 9.22 . . 1 . . . . . . . . 4142 1 242 . 1 1 41 41 SER HA H 1 4.44 . . 1 . . . . . . . . 4142 1 243 . 1 1 41 41 SER HB2 H 1 3.84 . . 1 . . . . . . . . 4142 1 244 . 1 1 41 41 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4142 1 245 . 1 1 42 42 GLY H H 1 8.68 . . 1 . . . . . . . . 4142 1 246 . 1 1 42 42 GLY HA2 H 1 3.72 . . 1 . . . . . . . . 4142 1 247 . 1 1 42 42 GLY HA3 H 1 3.72 . . 1 . . . . . . . . 4142 1 248 . 1 1 43 43 ASP H H 1 7.92 . . 1 . . . . . . . . 4142 1 249 . 1 1 43 43 ASP HA H 1 4.67 . . 1 . . . . . . . . 4142 1 250 . 1 1 43 43 ASP HB2 H 1 2.48 . . 2 . . . . . . . . 4142 1 251 . 1 1 43 43 ASP HB3 H 1 2.75 . . 2 . . . . . . . . 4142 1 252 . 1 1 44 44 ARG H H 1 8.52 . . 1 . . . . . . . . 4142 1 253 . 1 1 44 44 ARG HA H 1 4.18 . . 1 . . . . . . . . 4142 1 254 . 1 1 44 44 ARG HB2 H 1 1.83 . . 2 . . . . . . . . 4142 1 255 . 1 1 44 44 ARG HB3 H 1 1.95 . . 2 . . . . . . . . 4142 1 256 . 1 1 44 44 ARG HG2 H 1 1.58 . . 2 . . . . . . . . 4142 1 257 . 1 1 44 44 ARG HG3 H 1 1.76 . . 2 . . . . . . . . 4142 1 258 . 1 1 44 44 ARG HD2 H 1 3.35 . . 1 . . . . . . . . 4142 1 259 . 1 1 44 44 ARG HD3 H 1 3.35 . . 1 . . . . . . . . 4142 1 260 . 1 1 45 45 GLN H H 1 8.53 . . 1 . . . . . . . . 4142 1 261 . 1 1 45 45 GLN HA H 1 3.81 . . 1 . . . . . . . . 4142 1 262 . 1 1 45 45 GLN HB2 H 1 2.17 . . 2 . . . . . . . . 4142 1 263 . 1 1 45 45 GLN HB3 H 1 2.03 . . 2 . . . . . . . . 4142 1 264 . 1 1 45 45 GLN HG2 H 1 2.65 . . 2 . . . . . . . . 4142 1 265 . 1 1 45 45 GLN HG3 H 1 2.64 . . 2 . . . . . . . . 4142 1 266 . 1 1 45 45 GLN HE21 H 1 7.53 . . 2 . . . . . . . . 4142 1 267 . 1 1 45 45 GLN HE22 H 1 6.48 . . 2 . . . . . . . . 4142 1 268 . 1 1 46 46 THR H H 1 8.20 . . 1 . . . . . . . . 4142 1 269 . 1 1 46 46 THR HA H 1 4.06 . . 1 . . . . . . . . 4142 1 270 . 1 1 46 46 THR HB H 1 4.43 . . 1 . . . . . . . . 4142 1 271 . 1 1 46 46 THR HG21 H 1 1.16 . . 1 . . . . . . . . 4142 1 272 . 1 1 46 46 THR HG22 H 1 1.16 . . 1 . . . . . . . . 4142 1 273 . 1 1 46 46 THR HG23 H 1 1.16 . . 1 . . . . . . . . 4142 1 274 . 1 1 47 47 VAL H H 1 8.28 . . 1 . . . . . . . . 4142 1 275 . 1 1 47 47 VAL HA H 1 3.26 . . 1 . . . . . . . . 4142 1 276 . 1 1 47 47 VAL HB H 1 2.22 . . 1 . . . . . . . . 4142 1 277 . 1 1 47 47 VAL HG11 H 1 1.00 . . 2 . . . . . . . . 4142 1 278 . 1 1 47 47 VAL HG12 H 1 1.00 . . 2 . . . . . . . . 4142 1 279 . 1 1 47 47 VAL HG13 H 1 1.00 . . 2 . . . . . . . . 4142 1 280 . 1 1 47 47 VAL HG21 H 1 0.93 . . 2 . . . . . . . . 4142 1 281 . 1 1 47 47 VAL HG22 H 1 0.93 . . 2 . . . . . . . . 4142 1 282 . 1 1 47 47 VAL HG23 H 1 0.93 . . 2 . . . . . . . . 4142 1 283 . 1 1 48 48 CYS H H 1 8.04 . . 1 . . . . . . . . 4142 1 284 . 1 1 48 48 CYS HA H 1 4.04 . . 1 . . . . . . . . 4142 1 285 . 1 1 48 48 CYS HB2 H 1 2.67 . . 2 . . . . . . . . 4142 1 286 . 1 1 48 48 CYS HB3 H 1 3.45 . . 2 . . . . . . . . 4142 1 287 . 1 1 49 49 ASN H H 1 8.46 . . 1 . . . . . . . . 4142 1 288 . 1 1 49 49 ASN HA H 1 4.54 . . 1 . . . . . . . . 4142 1 289 . 1 1 49 49 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 4142 1 290 . 1 1 49 49 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 4142 1 291 . 1 1 49 49 ASN HD21 H 1 7.29 . . 2 . . . . . . . . 4142 1 292 . 1 1 49 49 ASN HD22 H 1 7.24 . . 2 . . . . . . . . 4142 1 293 . 1 1 50 50 CYS H H 1 8.96 . . 1 . . . . . . . . 4142 1 294 . 1 1 50 50 CYS HA H 1 4.67 . . 1 . . . . . . . . 4142 1 295 . 1 1 50 50 CYS HB2 H 1 3.07 . . 2 . . . . . . . . 4142 1 296 . 1 1 50 50 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 4142 1 297 . 1 1 51 51 LEU H H 1 8.75 . . 1 . . . . . . . . 4142 1 298 . 1 1 51 51 LEU HA H 1 4.03 . . 1 . . . . . . . . 4142 1 299 . 1 1 51 51 LEU HB2 H 1 2.21 . . 2 . . . . . . . . 4142 1 300 . 1 1 51 51 LEU HB3 H 1 1.93 . . 2 . . . . . . . . 4142 1 301 . 1 1 51 51 LEU HG H 1 1.25 . . 1 . . . . . . . . 4142 1 302 . 1 1 51 51 LEU HD11 H 1 0.89 . . 1 . . . . . . . . 4142 1 303 . 1 1 51 51 LEU HD12 H 1 0.89 . . 1 . . . . . . . . 4142 1 304 . 1 1 51 51 LEU HD13 H 1 0.89 . . 1 . . . . . . . . 4142 1 305 . 1 1 51 51 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4142 1 306 . 1 1 51 51 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4142 1 307 . 1 1 51 51 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4142 1 308 . 1 1 52 52 LYS H H 1 8.50 . . 1 . . . . . . . . 4142 1 309 . 1 1 52 52 LYS HA H 1 3.87 . . 1 . . . . . . . . 4142 1 310 . 1 1 52 52 LYS HB2 H 1 1.95 . . 2 . . . . . . . . 4142 1 311 . 1 1 52 52 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 4142 1 312 . 1 1 52 52 LYS HG2 H 1 1.40 . . 1 . . . . . . . . 4142 1 313 . 1 1 52 52 LYS HG3 H 1 1.40 . . 1 . . . . . . . . 4142 1 314 . 1 1 52 52 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4142 1 315 . 1 1 52 52 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4142 1 316 . 1 1 53 53 GLY H H 1 7.70 . . 1 . . . . . . . . 4142 1 317 . 1 1 53 53 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4142 1 318 . 1 1 53 53 GLY HA3 H 1 3.85 . . 2 . . . . . . . . 4142 1 319 . 1 1 54 54 ILE H H 1 8.15 . . 1 . . . . . . . . 4142 1 320 . 1 1 54 54 ILE HA H 1 3.75 . . 1 . . . . . . . . 4142 1 321 . 1 1 54 54 ILE HB H 1 1.77 . . 1 . . . . . . . . 4142 1 322 . 1 1 54 54 ILE HG12 H 1 1.13 . . 2 . . . . . . . . 4142 1 323 . 1 1 54 54 ILE HG13 H 1 1.59 . . 2 . . . . . . . . 4142 1 324 . 1 1 54 54 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4142 1 325 . 1 1 54 54 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4142 1 326 . 1 1 54 54 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4142 1 327 . 1 1 54 54 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4142 1 328 . 1 1 54 54 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4142 1 329 . 1 1 54 54 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4142 1 330 . 1 1 55 55 ALA H H 1 8.35 . . 1 . . . . . . . . 4142 1 331 . 1 1 55 55 ALA HA H 1 3.88 . . 1 . . . . . . . . 4142 1 332 . 1 1 55 55 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 4142 1 333 . 1 1 55 55 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 4142 1 334 . 1 1 55 55 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 4142 1 335 . 1 1 56 56 ARG H H 1 7.70 . . 1 . . . . . . . . 4142 1 336 . 1 1 56 56 ARG HA H 1 4.09 . . 1 . . . . . . . . 4142 1 337 . 1 1 56 56 ARG HB2 H 1 1.96 . . 2 . . . . . . . . 4142 1 338 . 1 1 56 56 ARG HB3 H 1 1.78 . . 2 . . . . . . . . 4142 1 339 . 1 1 56 56 ARG HG2 H 1 1.30 . . 2 . . . . . . . . 4142 1 340 . 1 1 56 56 ARG HG3 H 1 1.60 . . 2 . . . . . . . . 4142 1 341 . 1 1 56 56 ARG HD2 H 1 3.27 . . 2 . . . . . . . . 4142 1 342 . 1 1 56 56 ARG HD3 H 1 3.06 . . 2 . . . . . . . . 4142 1 343 . 1 1 57 57 GLY H H 1 7.55 . . 1 . . . . . . . . 4142 1 344 . 1 1 57 57 GLY HA2 H 1 4.31 . . 2 . . . . . . . . 4142 1 345 . 1 1 57 57 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4142 1 346 . 1 1 58 58 ILE H H 1 7.24 . . 1 . . . . . . . . 4142 1 347 . 1 1 58 58 ILE HA H 1 4.12 . . 1 . . . . . . . . 4142 1 348 . 1 1 58 58 ILE HB H 1 1.94 . . 1 . . . . . . . . 4142 1 349 . 1 1 58 58 ILE HG12 H 1 1.69 . . 2 . . . . . . . . 4142 1 350 . 1 1 58 58 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 4142 1 351 . 1 1 58 58 ILE HG21 H 1 0.79 . . 1 . . . . . . . . 4142 1 352 . 1 1 58 58 ILE HG22 H 1 0.79 . . 1 . . . . . . . . 4142 1 353 . 1 1 58 58 ILE HG23 H 1 0.79 . . 1 . . . . . . . . 4142 1 354 . 1 1 58 58 ILE HD11 H 1 0.69 . . 1 . . . . . . . . 4142 1 355 . 1 1 58 58 ILE HD12 H 1 0.69 . . 1 . . . . . . . . 4142 1 356 . 1 1 58 58 ILE HD13 H 1 0.69 . . 1 . . . . . . . . 4142 1 357 . 1 1 59 59 HIS H H 1 8.76 . . 1 . . . . . . . . 4142 1 358 . 1 1 59 59 HIS HA H 1 4.58 . . 1 . . . . . . . . 4142 1 359 . 1 1 59 59 HIS HB2 H 1 3.26 . . 2 . . . . . . . . 4142 1 360 . 1 1 59 59 HIS HB3 H 1 3.07 . . 2 . . . . . . . . 4142 1 361 . 1 1 59 59 HIS HD2 H 1 6.29 . . 1 . . . . . . . . 4142 1 362 . 1 1 60 60 ASN H H 1 8.70 . . 1 . . . . . . . . 4142 1 363 . 1 1 60 60 ASN HA H 1 4.79 . . 1 . . . . . . . . 4142 1 364 . 1 1 60 60 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 4142 1 365 . 1 1 60 60 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 4142 1 366 . 1 1 60 60 ASN HD21 H 1 7.47 . . 2 . . . . . . . . 4142 1 367 . 1 1 60 60 ASN HD22 H 1 6.74 . . 2 . . . . . . . . 4142 1 368 . 1 1 61 61 LEU H H 1 7.39 . . 1 . . . . . . . . 4142 1 369 . 1 1 61 61 LEU HA H 1 3.84 . . 1 . . . . . . . . 4142 1 370 . 1 1 61 61 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 4142 1 371 . 1 1 61 61 LEU HB3 H 1 1.69 . . 2 . . . . . . . . 4142 1 372 . 1 1 61 61 LEU HG H 1 1.35 . . 1 . . . . . . . . 4142 1 373 . 1 1 61 61 LEU HD11 H 1 0.79 . . 2 . . . . . . . . 4142 1 374 . 1 1 61 61 LEU HD12 H 1 0.79 . . 2 . . . . . . . . 4142 1 375 . 1 1 61 61 LEU HD13 H 1 0.79 . . 2 . . . . . . . . 4142 1 376 . 1 1 61 61 LEU HD21 H 1 0.70 . . 2 . . . . . . . . 4142 1 377 . 1 1 61 61 LEU HD22 H 1 0.70 . . 2 . . . . . . . . 4142 1 378 . 1 1 61 61 LEU HD23 H 1 0.70 . . 2 . . . . . . . . 4142 1 379 . 1 1 62 62 ASN H H 1 9.13 . . 1 . . . . . . . . 4142 1 380 . 1 1 62 62 ASN HA H 1 3.84 . . 1 . . . . . . . . 4142 1 381 . 1 1 62 62 ASN HB2 H 1 2.44 . . 2 . . . . . . . . 4142 1 382 . 1 1 62 62 ASN HB3 H 1 2.76 . . 2 . . . . . . . . 4142 1 383 . 1 1 62 62 ASN HD21 H 1 7.50 . . 2 . . . . . . . . 4142 1 384 . 1 1 62 62 ASN HD22 H 1 6.81 . . 2 . . . . . . . . 4142 1 385 . 1 1 63 63 LEU H H 1 8.47 . . 1 . . . . . . . . 4142 1 386 . 1 1 63 63 LEU HA H 1 3.88 . . 1 . . . . . . . . 4142 1 387 . 1 1 63 63 LEU HB2 H 1 1.79 . . 1 . . . . . . . . 4142 1 388 . 1 1 63 63 LEU HB3 H 1 1.79 . . 1 . . . . . . . . 4142 1 389 . 1 1 63 63 LEU HD11 H 1 1.08 . . 2 . . . . . . . . 4142 1 390 . 1 1 63 63 LEU HD12 H 1 1.08 . . 2 . . . . . . . . 4142 1 391 . 1 1 63 63 LEU HD13 H 1 1.08 . . 2 . . . . . . . . 4142 1 392 . 1 1 63 63 LEU HD21 H 1 0.96 . . 2 . . . . . . . . 4142 1 393 . 1 1 63 63 LEU HD22 H 1 0.96 . . 2 . . . . . . . . 4142 1 394 . 1 1 63 63 LEU HD23 H 1 0.96 . . 2 . . . . . . . . 4142 1 395 . 1 1 64 64 ASN H H 1 8.27 . . 1 . . . . . . . . 4142 1 396 . 1 1 64 64 ASN HA H 1 4.42 . . 1 . . . . . . . . 4142 1 397 . 1 1 64 64 ASN HB2 H 1 2.87 . . 2 . . . . . . . . 4142 1 398 . 1 1 64 64 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 4142 1 399 . 1 1 64 64 ASN HD21 H 1 6.98 . . 2 . . . . . . . . 4142 1 400 . 1 1 64 64 ASN HD22 H 1 7.62 . . 2 . . . . . . . . 4142 1 401 . 1 1 65 65 ASN H H 1 8.25 . . 1 . . . . . . . . 4142 1 402 . 1 1 65 65 ASN HA H 1 4.18 . . 1 . . . . . . . . 4142 1 403 . 1 1 65 65 ASN HB2 H 1 2.39 . . 2 . . . . . . . . 4142 1 404 . 1 1 65 65 ASN HB3 H 1 1.14 . . 2 . . . . . . . . 4142 1 405 . 1 1 65 65 ASN HD21 H 1 6.99 . . 2 . . . . . . . . 4142 1 406 . 1 1 65 65 ASN HD22 H 1 6.84 . . 2 . . . . . . . . 4142 1 407 . 1 1 66 66 ALA H H 1 8.44 . . 1 . . . . . . . . 4142 1 408 . 1 1 66 66 ALA HA H 1 3.87 . . 1 . . . . . . . . 4142 1 409 . 1 1 66 66 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4142 1 410 . 1 1 66 66 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4142 1 411 . 1 1 66 66 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4142 1 412 . 1 1 67 67 ALA H H 1 8.46 . . 1 . . . . . . . . 4142 1 413 . 1 1 67 67 ALA HA H 1 4.16 . . 1 . . . . . . . . 4142 1 414 . 1 1 67 67 ALA HB1 H 1 1.61 . . 1 . . . . . . . . 4142 1 415 . 1 1 67 67 ALA HB2 H 1 1.61 . . 1 . . . . . . . . 4142 1 416 . 1 1 67 67 ALA HB3 H 1 1.61 . . 1 . . . . . . . . 4142 1 417 . 1 1 68 68 SER H H 1 7.73 . . 1 . . . . . . . . 4142 1 418 . 1 1 68 68 SER HA H 1 4.62 . . 1 . . . . . . . . 4142 1 419 . 1 1 68 68 SER HB2 H 1 4.35 . . 2 . . . . . . . . 4142 1 420 . 1 1 68 68 SER HB3 H 1 4.11 . . 2 . . . . . . . . 4142 1 421 . 1 1 68 68 SER HG H 1 7.44 . . 1 . . . . . . . . 4142 1 422 . 1 1 69 69 ILE H H 1 3.75 . . 1 . . . . . . . . 4142 1 423 . 1 1 69 69 ILE HA H 1 2.21 . . 1 . . . . . . . . 4142 1 424 . 1 1 69 69 ILE HB H 1 2.48 . . 1 . . . . . . . . 4142 1 425 . 1 1 69 69 ILE HG12 H 1 1.07 . . 1 . . . . . . . . 4142 1 426 . 1 1 69 69 ILE HG13 H 1 1.07 . . 1 . . . . . . . . 4142 1 427 . 1 1 69 69 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4142 1 428 . 1 1 69 69 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4142 1 429 . 1 1 69 69 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4142 1 430 . 1 1 69 69 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4142 1 431 . 1 1 69 69 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4142 1 432 . 1 1 69 69 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4142 1 433 . 1 1 70 70 PRO HA H 1 4.09 . . 1 . . . . . . . . 4142 1 434 . 1 1 70 70 PRO HB2 H 1 2.20 . . 2 . . . . . . . . 4142 1 435 . 1 1 70 70 PRO HB3 H 1 2.37 . . 2 . . . . . . . . 4142 1 436 . 1 1 70 70 PRO HG2 H 1 1.56 . . 2 . . . . . . . . 4142 1 437 . 1 1 70 70 PRO HG3 H 1 1.91 . . 2 . . . . . . . . 4142 1 438 . 1 1 70 70 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 4142 1 439 . 1 1 70 70 PRO HD3 H 1 3.57 . . 2 . . . . . . . . 4142 1 440 . 1 1 71 71 SER H H 1 8.11 . . 1 . . . . . . . . 4142 1 441 . 1 1 71 71 SER HA H 1 4.29 . . 1 . . . . . . . . 4142 1 442 . 1 1 71 71 SER HB2 H 1 3.99 . . 1 . . . . . . . . 4142 1 443 . 1 1 71 71 SER HB3 H 1 3.99 . . 1 . . . . . . . . 4142 1 444 . 1 1 72 72 LYS H H 1 8.52 . . 1 . . . . . . . . 4142 1 445 . 1 1 72 72 LYS HA H 1 3.76 . . 1 . . . . . . . . 4142 1 446 . 1 1 72 72 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4142 1 447 . 1 1 72 72 LYS HB3 H 1 2.14 . . 2 . . . . . . . . 4142 1 448 . 1 1 72 72 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 4142 1 449 . 1 1 72 72 LYS HG3 H 1 1.41 . . 1 . . . . . . . . 4142 1 450 . 1 1 72 72 LYS HD2 H 1 1.61 . . 2 . . . . . . . . 4142 1 451 . 1 1 72 72 LYS HD3 H 1 1.65 . . 2 . . . . . . . . 4142 1 452 . 1 1 72 72 LYS HE2 H 1 2.67 . . 2 . . . . . . . . 4142 1 453 . 1 1 72 72 LYS HE3 H 1 2.88 . . 2 . . . . . . . . 4142 1 454 . 1 1 73 73 CYS H H 1 8.27 . . 1 . . . . . . . . 4142 1 455 . 1 1 73 73 CYS HA H 1 4.90 . . 1 . . . . . . . . 4142 1 456 . 1 1 73 73 CYS HB2 H 1 2.61 . . 2 . . . . . . . . 4142 1 457 . 1 1 73 73 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 4142 1 458 . 1 1 74 74 ASN H H 1 7.92 . . 1 . . . . . . . . 4142 1 459 . 1 1 74 74 ASN HA H 1 4.36 . . 1 . . . . . . . . 4142 1 460 . 1 1 74 74 ASN HB2 H 1 3.16 . . 2 . . . . . . . . 4142 1 461 . 1 1 74 74 ASN HB3 H 1 2.71 . . 2 . . . . . . . . 4142 1 462 . 1 1 74 74 ASN HD21 H 1 7.38 . . 2 . . . . . . . . 4142 1 463 . 1 1 74 74 ASN HD22 H 1 6.75 . . 2 . . . . . . . . 4142 1 464 . 1 1 75 75 VAL H H 1 8.48 . . 1 . . . . . . . . 4142 1 465 . 1 1 75 75 VAL HA H 1 4.12 . . 1 . . . . . . . . 4142 1 466 . 1 1 75 75 VAL HB H 1 1.33 . . 1 . . . . . . . . 4142 1 467 . 1 1 75 75 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4142 1 468 . 1 1 75 75 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4142 1 469 . 1 1 75 75 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4142 1 470 . 1 1 75 75 VAL HG21 H 1 0.93 . . 2 . . . . . . . . 4142 1 471 . 1 1 75 75 VAL HG22 H 1 0.93 . . 2 . . . . . . . . 4142 1 472 . 1 1 75 75 VAL HG23 H 1 0.93 . . 2 . . . . . . . . 4142 1 473 . 1 1 76 76 ASN H H 1 8.48 . . 1 . . . . . . . . 4142 1 474 . 1 1 76 76 ASN HA H 1 4.67 . . 1 . . . . . . . . 4142 1 475 . 1 1 76 76 ASN HB2 H 1 3.16 . . 1 . . . . . . . . 4142 1 476 . 1 1 76 76 ASN HB3 H 1 3.16 . . 1 . . . . . . . . 4142 1 477 . 1 1 76 76 ASN HD21 H 1 7.38 . . 2 . . . . . . . . 4142 1 478 . 1 1 76 76 ASN HD22 H 1 6.75 . . 2 . . . . . . . . 4142 1 479 . 1 1 77 77 VAL H H 1 8.19 . . 1 . . . . . . . . 4142 1 480 . 1 1 77 77 VAL HA H 1 4.00 . . 1 . . . . . . . . 4142 1 481 . 1 1 77 77 VAL HB H 1 2.40 . . 1 . . . . . . . . 4142 1 482 . 1 1 77 77 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4142 1 483 . 1 1 77 77 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4142 1 484 . 1 1 77 77 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4142 1 485 . 1 1 77 77 VAL HG21 H 1 0.93 . . 2 . . . . . . . . 4142 1 486 . 1 1 77 77 VAL HG22 H 1 0.93 . . 2 . . . . . . . . 4142 1 487 . 1 1 77 77 VAL HG23 H 1 0.93 . . 2 . . . . . . . . 4142 1 488 . 1 1 78 78 PRO HB2 H 1 1.82 . . 2 . . . . . . . . 4142 1 489 . 1 1 78 78 PRO HB3 H 1 1.89 . . 2 . . . . . . . . 4142 1 490 . 1 1 78 78 PRO HG2 H 1 2.57 . . 2 . . . . . . . . 4142 1 491 . 1 1 78 78 PRO HG3 H 1 2.67 . . 2 . . . . . . . . 4142 1 492 . 1 1 78 78 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 4142 1 493 . 1 1 78 78 PRO HD3 H 1 3.41 . . 2 . . . . . . . . 4142 1 494 . 1 1 79 79 TYR H H 1 7.03 . . 1 . . . . . . . . 4142 1 495 . 1 1 79 79 TYR HA H 1 3.07 . . 1 . . . . . . . . 4142 1 496 . 1 1 79 79 TYR HB2 H 1 2.84 . . 2 . . . . . . . . 4142 1 497 . 1 1 79 79 TYR HB3 H 1 2.70 . . 2 . . . . . . . . 4142 1 498 . 1 1 79 79 TYR HD1 H 1 6.71 . . 1 . . . . . . . . 4142 1 499 . 1 1 79 79 TYR HD2 H 1 6.71 . . 1 . . . . . . . . 4142 1 500 . 1 1 79 79 TYR HE1 H 1 7.47 . . 1 . . . . . . . . 4142 1 501 . 1 1 79 79 TYR HE2 H 1 7.47 . . 1 . . . . . . . . 4142 1 502 . 1 1 80 80 THR H H 1 8.72 . . 1 . . . . . . . . 4142 1 503 . 1 1 80 80 THR HA H 1 4.14 . . 1 . . . . . . . . 4142 1 504 . 1 1 80 80 THR HB H 1 4.05 . . 1 . . . . . . . . 4142 1 505 . 1 1 80 80 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4142 1 506 . 1 1 80 80 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4142 1 507 . 1 1 80 80 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4142 1 508 . 1 1 81 81 ILE H H 1 8.76 . . 1 . . . . . . . . 4142 1 509 . 1 1 81 81 ILE HA H 1 3.82 . . 1 . . . . . . . . 4142 1 510 . 1 1 81 81 ILE HB H 1 2.06 . . 1 . . . . . . . . 4142 1 511 . 1 1 81 81 ILE HG12 H 1 1.54 . . 1 . . . . . . . . 4142 1 512 . 1 1 81 81 ILE HG13 H 1 1.54 . . 1 . . . . . . . . 4142 1 513 . 1 1 81 81 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4142 1 514 . 1 1 81 81 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4142 1 515 . 1 1 81 81 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4142 1 516 . 1 1 81 81 ILE HD11 H 1 0.85 . . 1 . . . . . . . . 4142 1 517 . 1 1 81 81 ILE HD12 H 1 0.85 . . 1 . . . . . . . . 4142 1 518 . 1 1 81 81 ILE HD13 H 1 0.85 . . 1 . . . . . . . . 4142 1 519 . 1 1 82 82 SER H H 1 7.01 . . 1 . . . . . . . . 4142 1 520 . 1 1 82 82 SER HA H 1 4.87 . . 1 . . . . . . . . 4142 1 521 . 1 1 82 82 SER HB2 H 1 3.63 . . 2 . . . . . . . . 4142 1 522 . 1 1 82 82 SER HB3 H 1 4.10 . . 2 . . . . . . . . 4142 1 523 . 1 1 83 83 PRO HB2 H 1 2.02 . . 2 . . . . . . . . 4142 1 524 . 1 1 83 83 PRO HB3 H 1 2.33 . . 2 . . . . . . . . 4142 1 525 . 1 1 83 83 PRO HG2 H 1 2.12 . . 2 . . . . . . . . 4142 1 526 . 1 1 83 83 PRO HG3 H 1 1.75 . . 2 . . . . . . . . 4142 1 527 . 1 1 83 83 PRO HD2 H 1 3.93 . . 2 . . . . . . . . 4142 1 528 . 1 1 83 83 PRO HD3 H 1 3.59 . . 2 . . . . . . . . 4142 1 529 . 1 1 84 84 ASP H H 1 7.82 . . 1 . . . . . . . . 4142 1 530 . 1 1 84 84 ASP HA H 1 4.16 . . 1 . . . . . . . . 4142 1 531 . 1 1 84 84 ASP HB2 H 1 2.76 . . 2 . . . . . . . . 4142 1 532 . 1 1 84 84 ASP HB3 H 1 2.57 . . 2 . . . . . . . . 4142 1 533 . 1 1 85 85 ILE H H 1 7.23 . . 1 . . . . . . . . 4142 1 534 . 1 1 85 85 ILE HA H 1 3.90 . . 1 . . . . . . . . 4142 1 535 . 1 1 85 85 ILE HB H 1 1.94 . . 1 . . . . . . . . 4142 1 536 . 1 1 85 85 ILE HG12 H 1 1.55 . . 2 . . . . . . . . 4142 1 537 . 1 1 85 85 ILE HG13 H 1 0.93 . . 2 . . . . . . . . 4142 1 538 . 1 1 85 85 ILE HG21 H 1 0.78 . . 1 . . . . . . . . 4142 1 539 . 1 1 85 85 ILE HG22 H 1 0.78 . . 1 . . . . . . . . 4142 1 540 . 1 1 85 85 ILE HG23 H 1 0.78 . . 1 . . . . . . . . 4142 1 541 . 1 1 85 85 ILE HD11 H 1 1.20 . . 1 . . . . . . . . 4142 1 542 . 1 1 85 85 ILE HD12 H 1 1.20 . . 1 . . . . . . . . 4142 1 543 . 1 1 85 85 ILE HD13 H 1 1.20 . . 1 . . . . . . . . 4142 1 544 . 1 1 86 86 ASP H H 1 8.31 . . 1 . . . . . . . . 4142 1 545 . 1 1 86 86 ASP HA H 1 3.91 . . 1 . . . . . . . . 4142 1 546 . 1 1 86 86 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 4142 1 547 . 1 1 86 86 ASP HB3 H 1 2.90 . . 2 . . . . . . . . 4142 1 548 . 1 1 87 87 CYS H H 1 8.63 . . 1 . . . . . . . . 4142 1 549 . 1 1 87 87 CYS HA H 1 4.67 . . 1 . . . . . . . . 4142 1 550 . 1 1 87 87 CYS HB2 H 1 2.95 . . 2 . . . . . . . . 4142 1 551 . 1 1 87 87 CYS HB3 H 1 3.25 . . 2 . . . . . . . . 4142 1 552 . 1 1 88 88 SER H H 1 8.44 . . 1 . . . . . . . . 4142 1 553 . 1 1 88 88 SER HA H 1 4.24 . . 1 . . . . . . . . 4142 1 554 . 1 1 88 88 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4142 1 555 . 1 1 88 88 SER HB3 H 1 4.02 . . 2 . . . . . . . . 4142 1 556 . 1 1 89 89 ARG H H 1 7.29 . . 1 . . . . . . . . 4142 1 557 . 1 1 89 89 ARG HA H 1 4.42 . . 1 . . . . . . . . 4142 1 558 . 1 1 89 89 ARG HB2 H 1 1.64 . . 2 . . . . . . . . 4142 1 559 . 1 1 89 89 ARG HB3 H 1 2.14 . . 2 . . . . . . . . 4142 1 560 . 1 1 89 89 ARG HG2 H 1 1.54 . . 1 . . . . . . . . 4142 1 561 . 1 1 89 89 ARG HG3 H 1 1.54 . . 1 . . . . . . . . 4142 1 562 . 1 1 89 89 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 4142 1 563 . 1 1 89 89 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 4142 1 564 . 1 1 90 90 ILE H H 1 6.83 . . 1 . . . . . . . . 4142 1 565 . 1 1 90 90 ILE HA H 1 3.88 . . 1 . . . . . . . . 4142 1 566 . 1 1 90 90 ILE HB H 1 1.74 . . 1 . . . . . . . . 4142 1 567 . 1 1 90 90 ILE HG12 H 1 0.93 . . 2 . . . . . . . . 4142 1 568 . 1 1 90 90 ILE HG13 H 1 1.15 . . 2 . . . . . . . . 4142 1 569 . 1 1 90 90 ILE HG21 H 1 0.62 . . 1 . . . . . . . . 4142 1 570 . 1 1 90 90 ILE HG22 H 1 0.62 . . 1 . . . . . . . . 4142 1 571 . 1 1 90 90 ILE HG23 H 1 0.62 . . 1 . . . . . . . . 4142 1 572 . 1 1 90 90 ILE HD11 H 1 0.39 . . 1 . . . . . . . . 4142 1 573 . 1 1 90 90 ILE HD12 H 1 0.39 . . 1 . . . . . . . . 4142 1 574 . 1 1 90 90 ILE HD13 H 1 0.39 . . 1 . . . . . . . . 4142 1 575 . 1 1 91 91 TYR H H 1 7.41 . . 1 . . . . . . . . 4142 1 576 . 1 1 91 91 TYR HA H 1 4.49 . . 1 . . . . . . . . 4142 1 577 . 1 1 91 91 TYR HB2 H 1 3.12 . . 2 . . . . . . . . 4142 1 578 . 1 1 91 91 TYR HB3 H 1 2.90 . . 2 . . . . . . . . 4142 1 579 . 1 1 91 91 TYR HD1 H 1 7.15 . . 1 . . . . . . . . 4142 1 580 . 1 1 91 91 TYR HD2 H 1 7.15 . . 1 . . . . . . . . 4142 1 581 . 1 1 91 91 TYR HE1 H 1 6.85 . . 1 . . . . . . . . 4142 1 582 . 1 1 91 91 TYR HE2 H 1 6.85 . . 1 . . . . . . . . 4142 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 4142 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4142 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 . 2 2 1 1 PLM C2 C 13 39.64 . . 1 . . . . . . . . 4142 2 2 . 2 2 1 1 PLM H21 H 1 2.22 . . 1 . . . . . . . . 4142 2 3 . 2 2 1 1 PLM H22 H 1 2.22 . . 1 . . . . . . . . 4142 2 4 . 2 2 1 1 PLM C3 C 13 28.54 . . 1 . . . . . . . . 4142 2 5 . 2 2 1 1 PLM H31 H 1 1.59 . . 1 . . . . . . . . 4142 2 6 . 2 2 1 1 PLM H32 H 1 1.59 . . 1 . . . . . . . . 4142 2 7 . 2 2 1 1 PLM C4 C 13 32.21 . . 1 . . . . . . . . 4142 2 8 . 2 2 1 1 PLM H41 H 1 1.28 . . 1 . . . . . . . . 4142 2 9 . 2 2 1 1 PLM H42 H 1 1.28 . . 1 . . . . . . . . 4142 2 10 . 2 2 1 1 PLM CD C 13 32.34 . . 1 . . . . . . . . 4142 2 11 . 2 2 1 1 PLM HD1 H 1 1.28 . . 1 . . . . . . . . 4142 2 12 . 2 2 1 1 PLM HD2 H 1 1.28 . . 1 . . . . . . . . 4142 2 13 . 2 2 1 1 PLM CE C 13 34.39 . . 1 . . . . . . . . 4142 2 14 . 2 2 1 1 PLM HE1 H 1 1.23 . . 1 . . . . . . . . 4142 2 15 . 2 2 1 1 PLM HE2 H 1 1.23 . . 1 . . . . . . . . 4142 2 16 . 2 2 1 1 PLM CF C 13 25.03 . . 1 . . . . . . . . 4142 2 17 . 2 2 1 1 PLM HF1 H 1 1.25 . . 1 . . . . . . . . 4142 2 18 . 2 2 1 1 PLM HF2 H 1 1.25 . . 1 . . . . . . . . 4142 2 19 . 2 2 1 1 PLM CG C 13 16.41 . . 1 . . . . . . . . 4142 2 20 . 2 2 1 1 PLM HG H 1 0.85 . . 1 . . . . . . . . 4142 2 stop_ save_