################################### # 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 4042 _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 . 4042 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 ALA HA H 1 4.10 . . 1 . . . . . . . . 4042 1 2 . 1 1 1 1 ALA HB1 H 1 1.50 . . 1 . . . . . . . . 4042 1 3 . 1 1 1 1 ALA HB2 H 1 1.50 . . 1 . . . . . . . . 4042 1 4 . 1 1 1 1 ALA HB3 H 1 1.50 . . 1 . . . . . . . . 4042 1 5 . 1 1 2 2 SER H H 1 8.71 . . 1 . . . . . . . . 4042 1 6 . 1 1 2 2 SER HA H 1 4.38 . . 1 . . . . . . . . 4042 1 7 . 1 1 2 2 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4042 1 8 . 1 1 2 2 SER HB3 H 1 3.74 . . 2 . . . . . . . . 4042 1 9 . 1 1 3 3 GLU H H 1 8.65 . . 1 . . . . . . . . 4042 1 10 . 1 1 3 3 GLU HA H 1 4.45 . . 1 . . . . . . . . 4042 1 11 . 1 1 3 3 GLU HB2 H 1 1.74 . . 1 . . . . . . . . 4042 1 12 . 1 1 3 3 GLU HB3 H 1 1.74 . . 1 . . . . . . . . 4042 1 13 . 1 1 3 3 GLU HG2 H 1 2.25 . . 1 . . . . . . . . 4042 1 14 . 1 1 3 3 GLU HG3 H 1 2.25 . . 1 . . . . . . . . 4042 1 15 . 1 1 4 4 PRO HA H 1 4.32 . . 1 . . . . . . . . 4042 1 16 . 1 1 4 4 PRO HB2 H 1 1.86 . . 2 . . . . . . . . 4042 1 17 . 1 1 4 4 PRO HB3 H 1 2.24 . . 2 . . . . . . . . 4042 1 18 . 1 1 4 4 PRO HG2 H 1 2.09 . . 2 . . . . . . . . 4042 1 19 . 1 1 4 4 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4042 1 20 . 1 1 4 4 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 4042 1 21 . 1 1 4 4 PRO HD3 H 1 3.75 . . 2 . . . . . . . . 4042 1 22 . 1 1 5 5 ARG H H 1 8.15 . . 1 . . . . . . . . 4042 1 23 . 1 1 5 5 ARG HA H 1 4.05 . . 1 . . . . . . . . 4042 1 24 . 1 1 5 5 ARG HB2 H 1 1.15 . . 2 . . . . . . . . 4042 1 25 . 1 1 5 5 ARG HB3 H 1 1.28 . . 2 . . . . . . . . 4042 1 26 . 1 1 5 5 ARG HG2 H 1 0.16 . . 2 . . . . . . . . 4042 1 27 . 1 1 5 5 ARG HG3 H 1 1.16 . . 2 . . . . . . . . 4042 1 28 . 1 1 5 5 ARG HD2 H 1 1.69 . . 2 . . . . . . . . 4042 1 29 . 1 1 5 5 ARG HD3 H 1 2.25 . . 2 . . . . . . . . 4042 1 30 . 1 1 5 5 ARG HE H 1 5.97 . . 1 . . . . . . . . 4042 1 31 . 1 1 5 5 ARG HH11 H 1 6.52 . . 4 . . . . . . . . 4042 1 32 . 1 1 5 5 ARG HH12 H 1 6.52 . . 4 . . . . . . . . 4042 1 33 . 1 1 5 5 ARG HH21 H 1 6.34 . . 4 . . . . . . . . 4042 1 34 . 1 1 5 5 ARG HH22 H 1 6.34 . . 4 . . . . . . . . 4042 1 35 . 1 1 6 6 ALA H H 1 9.54 . . 1 . . . . . . . . 4042 1 36 . 1 1 6 6 ALA HA H 1 3.78 . . 1 . . . . . . . . 4042 1 37 . 1 1 6 6 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 4042 1 38 . 1 1 6 6 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 4042 1 39 . 1 1 6 6 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 4042 1 40 . 1 1 7 7 GLU H H 1 8.91 . . 1 . . . . . . . . 4042 1 41 . 1 1 7 7 GLU HA H 1 4.74 . . 1 . . . . . . . . 4042 1 42 . 1 1 7 7 GLU HB2 H 1 2.28 . . 2 . . . . . . . . 4042 1 43 . 1 1 7 7 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 4042 1 44 . 1 1 7 7 GLU HG2 H 1 2.53 . . 1 . . . . . . . . 4042 1 45 . 1 1 7 7 GLU HG3 H 1 2.45 . . 2 . . . . . . . . 4042 1 46 . 1 1 8 8 ASP H H 1 9.08 . . 1 . . . . . . . . 4042 1 47 . 1 1 8 8 ASP HA H 1 4.76 . . 1 . . . . . . . . 4042 1 48 . 1 1 8 8 ASP HB2 H 1 2.83 . . 2 . . . . . . . . 4042 1 49 . 1 1 8 8 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 4042 1 50 . 1 1 9 9 GLY H H 1 10.48 . . 1 . . . . . . . . 4042 1 51 . 1 1 9 9 GLY HA2 H 1 3.69 . . 2 . . . . . . . . 4042 1 52 . 1 1 9 9 GLY HA3 H 1 4.33 . . 2 . . . . . . . . 4042 1 53 . 1 1 10 10 HIS H H 1 8.50 . . 1 . . . . . . . . 4042 1 54 . 1 1 10 10 HIS HB2 H 1 3.99 . . 2 . . . . . . . . 4042 1 55 . 1 1 10 10 HIS HB3 H 1 2.75 . . 2 . . . . . . . . 4042 1 56 . 1 1 10 10 HIS HD2 H 1 6.56 . . 1 . . . . . . . . 4042 1 57 . 1 1 10 10 HIS HE1 H 1 8.61 . . 1 . . . . . . . . 4042 1 58 . 1 1 11 11 ALA H H 1 7.14 . . 1 . . . . . . . . 4042 1 59 . 1 1 11 11 ALA HA H 1 4.14 . . 1 . . . . . . . . 4042 1 60 . 1 1 11 11 ALA HB1 H 1 0.94 . . 1 . . . . . . . . 4042 1 61 . 1 1 11 11 ALA HB2 H 1 0.94 . . 1 . . . . . . . . 4042 1 62 . 1 1 11 11 ALA HB3 H 1 0.94 . . 1 . . . . . . . . 4042 1 63 . 1 1 12 12 HIS H H 1 9.18 . . 1 . . . . . . . . 4042 1 64 . 1 1 12 12 HIS HA H 1 4.20 . . 1 . . . . . . . . 4042 1 65 . 1 1 12 12 HIS HB2 H 1 3.77 . . 2 . . . . . . . . 4042 1 66 . 1 1 12 12 HIS HB3 H 1 3.48 . . 2 . . . . . . . . 4042 1 67 . 1 1 12 12 HIS HD2 H 1 7.05 . . 1 . . . . . . . . 4042 1 68 . 1 1 12 12 HIS HE1 H 1 8.69 . . 1 . . . . . . . . 4042 1 69 . 1 1 13 13 ASP H H 1 9.03 . . 1 . . . . . . . . 4042 1 70 . 1 1 13 13 ASP HA H 1 4.26 . . 1 . . . . . . . . 4042 1 71 . 1 1 13 13 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 4042 1 72 . 1 1 13 13 ASP HB3 H 1 3.00 . . 2 . . . . . . . . 4042 1 73 . 1 1 14 14 TYR H H 1 7.75 . . 1 . . . . . . . . 4042 1 74 . 1 1 14 14 TYR HA H 1 4.90 . . 1 . . . . . . . . 4042 1 75 . 1 1 14 14 TYR HB2 H 1 4.09 . . 2 . . . . . . . . 4042 1 76 . 1 1 14 14 TYR HB3 H 1 2.75 . . 2 . . . . . . . . 4042 1 77 . 1 1 14 14 TYR HD1 H 1 7.13 . . 1 . . . . . . . . 4042 1 78 . 1 1 14 14 TYR HD2 H 1 7.13 . . 1 . . . . . . . . 4042 1 79 . 1 1 14 14 TYR HE1 H 1 6.43 . . 1 . . . . . . . . 4042 1 80 . 1 1 14 14 TYR HE2 H 1 6.43 . . 1 . . . . . . . . 4042 1 81 . 1 1 14 14 TYR HH H 1 9.43 . . 1 . . . . . . . . 4042 1 82 . 1 1 15 15 VAL H H 1 8.60 . . 1 . . . . . . . . 4042 1 83 . 1 1 15 15 VAL HA H 1 4.39 . . 1 . . . . . . . . 4042 1 84 . 1 1 15 15 VAL HB H 1 2.14 . . 1 . . . . . . . . 4042 1 85 . 1 1 15 15 VAL HG11 H 1 0.83 . . 1 . . . . . . . . 4042 1 86 . 1 1 15 15 VAL HG12 H 1 0.83 . . 1 . . . . . . . . 4042 1 87 . 1 1 15 15 VAL HG13 H 1 0.83 . . 1 . . . . . . . . 4042 1 88 . 1 1 15 15 VAL HG21 H 1 0.83 . . 1 . . . . . . . . 4042 1 89 . 1 1 15 15 VAL HG22 H 1 0.83 . . 1 . . . . . . . . 4042 1 90 . 1 1 15 15 VAL HG23 H 1 0.83 . . 1 . . . . . . . . 4042 1 91 . 1 1 16 16 ASN H H 1 8.31 . . 1 . . . . . . . . 4042 1 92 . 1 1 16 16 ASN HA H 1 4.38 . . 1 . . . . . . . . 4042 1 93 . 1 1 16 16 ASN HB2 H 1 2.80 . . 2 . . . . . . . . 4042 1 94 . 1 1 16 16 ASN HB3 H 1 2.55 . . 2 . . . . . . . . 4042 1 95 . 1 1 16 16 ASN HD21 H 1 7.91 . . 2 . . . . . . . . 4042 1 96 . 1 1 16 16 ASN HD22 H 1 7.46 . . 2 . . . . . . . . 4042 1 97 . 1 1 17 17 GLU H H 1 7.83 . . 1 . . . . . . . . 4042 1 98 . 1 1 17 17 GLU HA H 1 4.39 . . 1 . . . . . . . . 4042 1 99 . 1 1 17 17 GLU HB2 H 1 1.94 . . 2 . . . . . . . . 4042 1 100 . 1 1 17 17 GLU HB3 H 1 1.76 . . 2 . . . . . . . . 4042 1 101 . 1 1 17 17 GLU HG2 H 1 2.28 . . 1 . . . . . . . . 4042 1 102 . 1 1 17 17 GLU HG3 H 1 2.21 . . 2 . . . . . . . . 4042 1 103 . 1 1 18 18 ALA H H 1 8.84 . . 1 . . . . . . . . 4042 1 104 . 1 1 18 18 ALA HA H 1 3.81 . . 1 . . . . . . . . 4042 1 105 . 1 1 18 18 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 4042 1 106 . 1 1 18 18 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 4042 1 107 . 1 1 18 18 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 4042 1 108 . 1 1 19 19 ALA H H 1 8.42 . . 1 . . . . . . . . 4042 1 109 . 1 1 19 19 ALA HA H 1 3.85 . . 1 . . . . . . . . 4042 1 110 . 1 1 19 19 ALA HB1 H 1 1.33 . . 1 . . . . . . . . 4042 1 111 . 1 1 19 19 ALA HB2 H 1 1.33 . . 1 . . . . . . . . 4042 1 112 . 1 1 19 19 ALA HB3 H 1 1.33 . . 1 . . . . . . . . 4042 1 113 . 1 1 20 20 ASP H H 1 8.54 . . 1 . . . . . . . . 4042 1 114 . 1 1 20 20 ASP HA H 1 4.41 . . 1 . . . . . . . . 4042 1 115 . 1 1 20 20 ASP HB2 H 1 2.91 . . 2 . . . . . . . . 4042 1 116 . 1 1 20 20 ASP HB3 H 1 2.77 . . 2 . . . . . . . . 4042 1 117 . 1 1 21 21 ALA H H 1 8.25 . . 1 . . . . . . . . 4042 1 118 . 1 1 21 21 ALA HA H 1 4.04 . . 1 . . . . . . . . 4042 1 119 . 1 1 21 21 ALA HB1 H 1 0.71 . . 1 . . . . . . . . 4042 1 120 . 1 1 21 21 ALA HB2 H 1 0.71 . . 1 . . . . . . . . 4042 1 121 . 1 1 21 21 ALA HB3 H 1 0.71 . . 1 . . . . . . . . 4042 1 122 . 1 1 22 22 SER H H 1 6.80 . . 1 . . . . . . . . 4042 1 123 . 1 1 22 22 SER HA H 1 3.47 . . 1 . . . . . . . . 4042 1 124 . 1 1 22 22 SER HB2 H 1 3.78 . . 2 . . . . . . . . 4042 1 125 . 1 1 22 22 SER HB3 H 1 3.64 . . 2 . . . . . . . . 4042 1 126 . 1 1 23 23 GLY H H 1 8.64 . . 1 . . . . . . . . 4042 1 127 . 1 1 23 23 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 4042 1 128 . 1 1 23 23 GLY HA3 H 1 3.87 . . 2 . . . . . . . . 4042 1 129 . 1 1 24 24 HIS H H 1 8.63 . . 1 . . . . . . . . 4042 1 130 . 1 1 24 24 HIS HA H 1 4.62 . . 1 . . . . . . . . 4042 1 131 . 1 1 24 24 HIS HB2 H 1 3.32 . . 2 . . . . . . . . 4042 1 132 . 1 1 24 24 HIS HB3 H 1 3.18 . . 2 . . . . . . . . 4042 1 133 . 1 1 24 24 HIS HD2 H 1 7.29 . . 1 . . . . . . . . 4042 1 134 . 1 1 24 24 HIS HE1 H 1 8.15 . . 1 . . . . . . . . 4042 1 135 . 1 1 25 25 PRO HA H 1 4.41 . . 1 . . . . . . . . 4042 1 136 . 1 1 25 25 PRO HB2 H 1 2.42 . . 2 . . . . . . . . 4042 1 137 . 1 1 25 25 PRO HB3 H 1 1.98 . . 2 . . . . . . . . 4042 1 138 . 1 1 25 25 PRO HG2 H 1 3.72 . . 1 . . . . . . . . 4042 1 139 . 1 1 25 25 PRO HG3 H 1 3.72 . . 1 . . . . . . . . 4042 1 140 . 1 1 25 25 PRO HD2 H 1 2.80 . . 2 . . . . . . . . 4042 1 141 . 1 1 25 25 PRO HD3 H 1 2.78 . . 2 . . . . . . . . 4042 1 142 . 1 1 26 26 ARG H H 1 10.58 . . 1 . . . . . . . . 4042 1 143 . 1 1 26 26 ARG HB2 H 1 2.40 . . 2 . . . . . . . . 4042 1 144 . 1 1 26 26 ARG HB3 H 1 2.33 . . 2 . . . . . . . . 4042 1 145 . 1 1 26 26 ARG HG2 H 1 1.91 . . 2 . . . . . . . . 4042 1 146 . 1 1 26 26 ARG HG3 H 1 2.00 . . 2 . . . . . . . . 4042 1 147 . 1 1 26 26 ARG HD2 H 1 3.49 . . 2 . . . . . . . . 4042 1 148 . 1 1 26 26 ARG HD3 H 1 3.41 . . 2 . . . . . . . . 4042 1 149 . 1 1 26 26 ARG HE H 1 7.49 . . 1 . . . . . . . . 4042 1 150 . 1 1 27 27 TYR H H 1 7.78 . . 1 . . . . . . . . 4042 1 151 . 1 1 27 27 TYR HA H 1 3.83 . . 1 . . . . . . . . 4042 1 152 . 1 1 27 27 TYR HB2 H 1 2.40 . . 2 . . . . . . . . 4042 1 153 . 1 1 27 27 TYR HB3 H 1 1.70 . . 2 . . . . . . . . 4042 1 154 . 1 1 27 27 TYR HD1 H 1 5.42 . . 1 . . . . . . . . 4042 1 155 . 1 1 27 27 TYR HD2 H 1 5.42 . . 1 . . . . . . . . 4042 1 156 . 1 1 27 27 TYR HE1 H 1 6.19 . . 1 . . . . . . . . 4042 1 157 . 1 1 27 27 TYR HE2 H 1 6.19 . . 1 . . . . . . . . 4042 1 158 . 1 1 28 28 GLN H H 1 5.79 . . 1 . . . . . . . . 4042 1 159 . 1 1 28 28 GLN HA H 1 3.94 . . 1 . . . . . . . . 4042 1 160 . 1 1 28 28 GLN HB2 H 1 2.14 . . 2 . . . . . . . . 4042 1 161 . 1 1 28 28 GLN HB3 H 1 1.44 . . 2 . . . . . . . . 4042 1 162 . 1 1 28 28 GLN HG2 H 1 1.73 . . 1 . . . . . . . . 4042 1 163 . 1 1 28 28 GLN HG3 H 1 1.73 . . 1 . . . . . . . . 4042 1 164 . 1 1 28 28 GLN HE21 H 1 6.84 . . 2 . . . . . . . . 4042 1 165 . 1 1 28 28 GLN HE22 H 1 7.56 . . 2 . . . . . . . . 4042 1 166 . 1 1 29 29 GLU H H 1 8.20 . . 1 . . . . . . . . 4042 1 167 . 1 1 29 29 GLU HA H 1 3.62 . . 1 . . . . . . . . 4042 1 168 . 1 1 29 29 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 4042 1 169 . 1 1 29 29 GLU HB3 H 1 2.26 . . 2 . . . . . . . . 4042 1 170 . 1 1 29 29 GLU HG2 H 1 2.26 . . 1 . . . . . . . . 4042 1 171 . 1 1 29 29 GLU HG3 H 1 1.88 . . 2 . . . . . . . . 4042 1 172 . 1 1 30 30 GLY H H 1 8.45 . . 1 . . . . . . . . 4042 1 173 . 1 1 30 30 GLY HA2 H 1 3.44 . . 2 . . . . . . . . 4042 1 174 . 1 1 30 30 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4042 1 175 . 1 1 31 31 GLN H H 1 7.41 . . 1 . . . . . . . . 4042 1 176 . 1 1 31 31 GLN HA H 1 4.16 . . 1 . . . . . . . . 4042 1 177 . 1 1 31 31 GLN HB2 H 1 1.89 . . 2 . . . . . . . . 4042 1 178 . 1 1 31 31 GLN HB3 H 1 0.40 . . 2 . . . . . . . . 4042 1 179 . 1 1 31 31 GLN HG2 H 1 2.23 . . 1 . . . . . . . . 4042 1 180 . 1 1 31 31 GLN HG3 H 1 2.23 . . 1 . . . . . . . . 4042 1 181 . 1 1 31 31 GLN HE21 H 1 6.48 . . 2 . . . . . . . . 4042 1 182 . 1 1 31 31 GLN HE22 H 1 7.63 . . 2 . . . . . . . . 4042 1 183 . 1 1 32 32 LEU H H 1 8.47 . . 1 . . . . . . . . 4042 1 184 . 1 1 32 32 LEU HA H 1 5.90 . . 1 . . . . . . . . 4042 1 185 . 1 1 32 32 LEU HB2 H 1 1.43 . . 2 . . . . . . . . 4042 1 186 . 1 1 32 32 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 4042 1 187 . 1 1 32 32 LEU HG H 1 2.29 . . 1 . . . . . . . . 4042 1 188 . 1 1 32 32 LEU HD11 H 1 1.02 . . 2 . . . . . . . . 4042 1 189 . 1 1 32 32 LEU HD12 H 1 1.02 . . 2 . . . . . . . . 4042 1 190 . 1 1 32 32 LEU HD13 H 1 1.02 . . 2 . . . . . . . . 4042 1 191 . 1 1 32 32 LEU HD21 H 1 0.82 . . 2 . . . . . . . . 4042 1 192 . 1 1 32 32 LEU HD22 H 1 0.82 . . 2 . . . . . . . . 4042 1 193 . 1 1 32 32 LEU HD23 H 1 0.82 . . 2 . . . . . . . . 4042 1 194 . 1 1 34 34 GLU H H 1 7.93 . . 1 . . . . . . . . 4042 1 195 . 1 1 34 34 GLU HA H 1 2.20 . . 1 . . . . . . . . 4042 1 196 . 1 1 34 34 GLU HB2 H 1 1.44 . . 2 . . . . . . . . 4042 1 197 . 1 1 34 34 GLU HB3 H 1 1.16 . . 2 . . . . . . . . 4042 1 198 . 1 1 34 34 GLU HG2 H 1 1.68 . . 1 . . . . . . . . 4042 1 199 . 1 1 34 34 GLU HG3 H 1 1.68 . . 1 . . . . . . . . 4042 1 200 . 1 1 35 35 ASN H H 1 8.16 . . 1 . . . . . . . . 4042 1 201 . 1 1 35 35 ASN HA H 1 4.91 . . 1 . . . . . . . . 4042 1 202 . 1 1 35 35 ASN HB2 H 1 3.40 . . 2 . . . . . . . . 4042 1 203 . 1 1 35 35 ASN HB3 H 1 2.54 . . 2 . . . . . . . . 4042 1 204 . 1 1 35 35 ASN HD21 H 1 8.16 . . 2 . . . . . . . . 4042 1 205 . 1 1 35 35 ASN HD22 H 1 7.16 . . 2 . . . . . . . . 4042 1 206 . 1 1 37 37 ALA H H 1 9.44 . . 1 . . . . . . . . 4042 1 207 . 1 1 37 37 ALA HA H 1 4.25 . . 1 . . . . . . . . 4042 1 208 . 1 1 37 37 ALA HB1 H 1 0.96 . . 1 . . . . . . . . 4042 1 209 . 1 1 37 37 ALA HB2 H 1 0.96 . . 1 . . . . . . . . 4042 1 210 . 1 1 37 37 ALA HB3 H 1 0.96 . . 1 . . . . . . . . 4042 1 211 . 1 1 38 38 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 4042 1 212 . 1 1 38 38 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 4042 1 213 . 1 1 39 39 TRP HB2 H 1 3.28 . . 1 . . . . . . . . 4042 1 214 . 1 1 39 39 TRP HB3 H 1 3.28 . . 1 . . . . . . . . 4042 1 215 . 1 1 39 39 TRP HD1 H 1 7.04 . . 1 . . . . . . . . 4042 1 216 . 1 1 39 39 TRP HE1 H 1 9.91 . . 1 . . . . . . . . 4042 1 217 . 1 1 39 39 TRP HE3 H 1 7.20 . . 1 . . . . . . . . 4042 1 218 . 1 1 39 39 TRP HZ2 H 1 7.20 . . 3 . . . . . . . . 4042 1 219 . 1 1 39 39 TRP HZ3 H 1 6.66 . . 3 . . . . . . . . 4042 1 220 . 1 1 39 39 TRP HH2 H 1 6.66 . . 1 . . . . . . . . 4042 1 221 . 1 1 40 40 GLY H H 1 9.15 . . 1 . . . . . . . . 4042 1 222 . 1 1 40 40 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 4042 1 223 . 1 1 40 40 GLY HA3 H 1 3.19 . . 2 . . . . . . . . 4042 1 224 . 1 1 41 41 GLU H H 1 6.18 . . 1 . . . . . . . . 4042 1 225 . 1 1 41 41 GLU HA H 1 4.13 . . 1 . . . . . . . . 4042 1 226 . 1 1 41 41 GLU HB2 H 1 2.05 . . 2 . . . . . . . . 4042 1 227 . 1 1 41 41 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 4042 1 228 . 1 1 41 41 GLU HG2 H 1 2.13 . . 1 . . . . . . . . 4042 1 229 . 1 1 41 41 GLU HG3 H 1 1.97 . . 2 . . . . . . . . 4042 1 230 . 1 1 42 42 ALA H H 1 8.61 . . 1 . . . . . . . . 4042 1 231 . 1 1 42 42 ALA HA H 1 4.37 . . 1 . . . . . . . . 4042 1 232 . 1 1 42 42 ALA HB1 H 1 1.60 . . 1 . . . . . . . . 4042 1 233 . 1 1 42 42 ALA HB2 H 1 1.60 . . 1 . . . . . . . . 4042 1 234 . 1 1 42 42 ALA HB3 H 1 1.60 . . 1 . . . . . . . . 4042 1 235 . 1 1 43 43 VAL H H 1 8.94 . . 1 . . . . . . . . 4042 1 236 . 1 1 43 43 VAL HA H 1 4.31 . . 1 . . . . . . . . 4042 1 237 . 1 1 43 43 VAL HB H 1 1.92 . . 1 . . . . . . . . 4042 1 238 . 1 1 43 43 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4042 1 239 . 1 1 43 43 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4042 1 240 . 1 1 43 43 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4042 1 241 . 1 1 43 43 VAL HG21 H 1 0.86 . . 2 . . . . . . . . 4042 1 242 . 1 1 43 43 VAL HG22 H 1 0.86 . . 2 . . . . . . . . 4042 1 243 . 1 1 43 43 VAL HG23 H 1 0.86 . . 2 . . . . . . . . 4042 1 244 . 1 1 44 44 GLN H H 1 7.99 . . 1 . . . . . . . . 4042 1 245 . 1 1 44 44 GLN HA H 1 4.57 . . 1 . . . . . . . . 4042 1 246 . 1 1 44 44 GLN HB2 H 1 2.12 . . 2 . . . . . . . . 4042 1 247 . 1 1 44 44 GLN HB3 H 1 2.11 . . 2 . . . . . . . . 4042 1 248 . 1 1 44 44 GLN HG2 H 1 2.34 . . 2 . . . . . . . . 4042 1 249 . 1 1 44 44 GLN HG3 H 1 2.30 . . 2 . . . . . . . . 4042 1 250 . 1 1 44 44 GLN HE21 H 1 7.60 . . 2 . . . . . . . . 4042 1 251 . 1 1 44 44 GLN HE22 H 1 6.89 . . 2 . . . . . . . . 4042 1 252 . 1 1 45 45 ASP H H 1 9.21 . . 1 . . . . . . . . 4042 1 253 . 1 1 45 45 ASP HA H 1 4.53 . . 1 . . . . . . . . 4042 1 254 . 1 1 45 45 ASP HB2 H 1 3.15 . . 2 . . . . . . . . 4042 1 255 . 1 1 45 45 ASP HB3 H 1 2.87 . . 2 . . . . . . . . 4042 1 256 . 1 1 46 46 GLY H H 1 8.76 . . 1 . . . . . . . . 4042 1 257 . 1 1 46 46 GLY HA2 H 1 4.30 . . 2 . . . . . . . . 4042 1 258 . 1 1 46 46 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 4042 1 259 . 1 1 47 47 TRP H H 1 8.26 . . 1 . . . . . . . . 4042 1 260 . 1 1 47 47 TRP HA H 1 5.49 . . 1 . . . . . . . . 4042 1 261 . 1 1 47 47 TRP HB2 H 1 3.16 . . 2 . . . . . . . . 4042 1 262 . 1 1 47 47 TRP HB3 H 1 3.30 . . 2 . . . . . . . . 4042 1 263 . 1 1 47 47 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 4042 1 264 . 1 1 47 47 TRP HE1 H 1 10.33 . . 1 . . . . . . . . 4042 1 265 . 1 1 47 47 TRP HE3 H 1 7.33 . . 1 . . . . . . . . 4042 1 266 . 1 1 47 47 TRP HZ2 H 1 7.45 . . 3 . . . . . . . . 4042 1 267 . 1 1 47 47 TRP HZ3 H 1 7.46 . . 3 . . . . . . . . 4042 1 268 . 1 1 47 47 TRP HH2 H 1 7.33 . . 1 . . . . . . . . 4042 1 269 . 1 1 48 48 GLY H H 1 10.38 . . 1 . . . . . . . . 4042 1 270 . 1 1 48 48 GLY HA2 H 1 3.30 . . 2 . . . . . . . . 4042 1 271 . 1 1 48 48 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 4042 1 272 . 1 1 49 49 ARG H H 1 7.47 . . 1 . . . . . . . . 4042 1 273 . 1 1 49 49 ARG HA H 1 4.20 . . 1 . . . . . . . . 4042 1 274 . 1 1 49 49 ARG HB2 H 1 1.27 . . 2 . . . . . . . . 4042 1 275 . 1 1 49 49 ARG HB3 H 1 1.47 . . 2 . . . . . . . . 4042 1 276 . 1 1 49 49 ARG HG2 H 1 1.27 . . 2 . . . . . . . . 4042 1 277 . 1 1 49 49 ARG HG3 H 1 1.36 . . 2 . . . . . . . . 4042 1 278 . 1 1 49 49 ARG HD2 H 1 3.02 . . 1 . . . . . . . . 4042 1 279 . 1 1 49 49 ARG HD3 H 1 3.02 . . 1 . . . . . . . . 4042 1 280 . 1 1 49 49 ARG HE H 1 7.44 . . 1 . . . . . . . . 4042 1 281 . 1 1 49 49 ARG HH11 H 1 6.68 . . 4 . . . . . . . . 4042 1 282 . 1 1 49 49 ARG HH12 H 1 6.68 . . 4 . . . . . . . . 4042 1 283 . 1 1 49 49 ARG HH21 H 1 6.87 . . 4 . . . . . . . . 4042 1 284 . 1 1 49 49 ARG HH22 H 1 6.87 . . 4 . . . . . . . . 4042 1 285 . 1 1 50 50 CYS H H 1 8.88 . . 1 . . . . . . . . 4042 1 286 . 1 1 50 50 CYS HA H 1 4.17 . . 1 . . . . . . . . 4042 1 287 . 1 1 51 51 THR H H 1 9.87 . . 1 . . . . . . . . 4042 1 288 . 1 1 51 51 THR HA H 1 4.68 . . 1 . . . . . . . . 4042 1 289 . 1 1 51 51 THR HB H 1 4.46 . . 1 . . . . . . . . 4042 1 290 . 1 1 51 51 THR HG21 H 1 1.21 . . 1 . . . . . . . . 4042 1 291 . 1 1 51 51 THR HG22 H 1 1.21 . . 1 . . . . . . . . 4042 1 292 . 1 1 51 51 THR HG23 H 1 1.21 . . 1 . . . . . . . . 4042 1 293 . 1 1 52 52 HIS HA H 1 4.10 . . 1 . . . . . . . . 4042 1 294 . 1 1 53 53 PRO HA H 1 4.29 . . 1 . . . . . . . . 4042 1 295 . 1 1 53 53 PRO HB2 H 1 1.80 . . 2 . . . . . . . . 4042 1 296 . 1 1 53 53 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 4042 1 297 . 1 1 53 53 PRO HG2 H 1 1.69 . . 2 . . . . . . . . 4042 1 298 . 1 1 53 53 PRO HG3 H 1 1.84 . . 2 . . . . . . . . 4042 1 299 . 1 1 53 53 PRO HD2 H 1 3.45 . . 2 . . . . . . . . 4042 1 300 . 1 1 53 53 PRO HD3 H 1 1.80 . . 2 . . . . . . . . 4042 1 301 . 1 1 54 54 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4042 1 302 . 1 1 54 54 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4042 1 303 . 1 1 55 55 PHE H H 1 8.32 . . 1 . . . . . . . . 4042 1 304 . 1 1 55 55 PHE HA H 1 4.63 . . 1 . . . . . . . . 4042 1 305 . 1 1 55 55 PHE HB2 H 1 2.97 . . 2 . . . . . . . . 4042 1 306 . 1 1 55 55 PHE HB3 H 1 2.69 . . 2 . . . . . . . . 4042 1 307 . 1 1 55 55 PHE HD1 H 1 7.05 . . 1 . . . . . . . . 4042 1 308 . 1 1 55 55 PHE HD2 H 1 7.05 . . 1 . . . . . . . . 4042 1 309 . 1 1 55 55 PHE HE1 H 1 7.90 . . 1 . . . . . . . . 4042 1 310 . 1 1 55 55 PHE HE2 H 1 7.90 . . 1 . . . . . . . . 4042 1 311 . 1 1 55 55 PHE HZ H 1 8.37 . . 1 . . . . . . . . 4042 1 312 . 1 1 57 57 GLU H H 1 8.38 . . 1 . . . . . . . . 4042 1 313 . 1 1 57 57 GLU HA H 1 4.07 . . 1 . . . . . . . . 4042 1 314 . 1 1 57 57 GLU HB2 H 1 1.99 . . 2 . . . . . . . . 4042 1 315 . 1 1 57 57 GLU HB3 H 1 2.36 . . 2 . . . . . . . . 4042 1 316 . 1 1 57 57 GLU HG2 H 1 2.36 . . 1 . . . . . . . . 4042 1 317 . 1 1 57 57 GLU HG3 H 1 2.25 . . 2 . . . . . . . . 4042 1 318 . 1 1 58 58 VAL H H 1 7.21 . . 1 . . . . . . . . 4042 1 319 . 1 1 58 58 VAL HA H 1 4.88 . . 1 . . . . . . . . 4042 1 320 . 1 1 58 58 VAL HB H 1 1.79 . . 1 . . . . . . . . 4042 1 321 . 1 1 58 58 VAL HG11 H 1 0.52 . . 2 . . . . . . . . 4042 1 322 . 1 1 58 58 VAL HG12 H 1 0.52 . . 2 . . . . . . . . 4042 1 323 . 1 1 58 58 VAL HG13 H 1 0.52 . . 2 . . . . . . . . 4042 1 324 . 1 1 58 58 VAL HG21 H 1 0.20 . . 2 . . . . . . . . 4042 1 325 . 1 1 58 58 VAL HG22 H 1 0.20 . . 2 . . . . . . . . 4042 1 326 . 1 1 58 58 VAL HG23 H 1 0.20 . . 2 . . . . . . . . 4042 1 327 . 1 1 59 59 LEU H H 1 8.46 . . 1 . . . . . . . . 4042 1 328 . 1 1 59 59 LEU HA H 1 4.91 . . 1 . . . . . . . . 4042 1 329 . 1 1 59 59 LEU HB2 H 1 1.44 . . 2 . . . . . . . . 4042 1 330 . 1 1 59 59 LEU HB3 H 1 1.60 . . 2 . . . . . . . . 4042 1 331 . 1 1 59 59 LEU HG H 1 1.73 . . 1 . . . . . . . . 4042 1 332 . 1 1 59 59 LEU HD11 H 1 0.66 . . 2 . . . . . . . . 4042 1 333 . 1 1 59 59 LEU HD12 H 1 0.66 . . 2 . . . . . . . . 4042 1 334 . 1 1 59 59 LEU HD13 H 1 0.66 . . 2 . . . . . . . . 4042 1 335 . 1 1 59 59 LEU HD21 H 1 0.56 . . 2 . . . . . . . . 4042 1 336 . 1 1 59 59 LEU HD22 H 1 0.56 . . 2 . . . . . . . . 4042 1 337 . 1 1 59 59 LEU HD23 H 1 0.56 . . 2 . . . . . . . . 4042 1 338 . 1 1 60 60 VAL H H 1 8.90 . . 1 . . . . . . . . 4042 1 339 . 1 1 60 60 VAL HA H 1 5.02 . . 1 . . . . . . . . 4042 1 340 . 1 1 60 60 VAL HG11 H 1 0.55 . . 2 . . . . . . . . 4042 1 341 . 1 1 60 60 VAL HG12 H 1 0.55 . . 2 . . . . . . . . 4042 1 342 . 1 1 60 60 VAL HG13 H 1 0.55 . . 2 . . . . . . . . 4042 1 343 . 1 1 60 60 VAL HG21 H 1 0.21 . . 2 . . . . . . . . 4042 1 344 . 1 1 60 60 VAL HG22 H 1 0.21 . . 2 . . . . . . . . 4042 1 345 . 1 1 60 60 VAL HG23 H 1 0.21 . . 2 . . . . . . . . 4042 1 346 . 1 1 61 61 LYS H H 1 8.46 . . 1 . . . . . . . . 4042 1 347 . 1 1 61 61 LYS HA H 1 3.79 . . 1 . . . . . . . . 4042 1 348 . 1 1 61 61 LYS HB2 H 1 1.10 . . 2 . . . . . . . . 4042 1 349 . 1 1 61 61 LYS HB3 H 1 1.73 . . 2 . . . . . . . . 4042 1 350 . 1 1 61 61 LYS HG2 H 1 0.27 . . 2 . . . . . . . . 4042 1 351 . 1 1 61 61 LYS HG3 H 1 0.92 . . 2 . . . . . . . . 4042 1 352 . 1 1 61 61 LYS HD2 H 1 1.17 . . 2 . . . . . . . . 4042 1 353 . 1 1 61 61 LYS HD3 H 1 0.98 . . 2 . . . . . . . . 4042 1 354 . 1 1 61 61 LYS HE2 H 1 2.67 . . 2 . . . . . . . . 4042 1 355 . 1 1 61 61 LYS HE3 H 1 2.64 . . 2 . . . . . . . . 4042 1 356 . 1 1 62 62 ALA H H 1 8.35 . . 1 . . . . . . . . 4042 1 357 . 1 1 62 62 ALA HA H 1 3.41 . . 1 . . . . . . . . 4042 1 358 . 1 1 62 62 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 4042 1 359 . 1 1 62 62 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 4042 1 360 . 1 1 62 62 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 4042 1 361 . 1 1 63 63 GLU H H 1 6.71 . . 1 . . . . . . . . 4042 1 362 . 1 1 63 63 GLU HA H 1 4.60 . . 1 . . . . . . . . 4042 1 363 . 1 1 63 63 GLU HB2 H 1 1.90 . . 2 . . . . . . . . 4042 1 364 . 1 1 63 63 GLU HB3 H 1 2.39 . . 2 . . . . . . . . 4042 1 365 . 1 1 63 63 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4042 1 366 . 1 1 63 63 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 4042 1 367 . 1 1 64 64 GLY H H 1 7.93 . . 1 . . . . . . . . 4042 1 368 . 1 1 64 64 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 4042 1 369 . 1 1 64 64 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4042 1 370 . 1 1 65 65 TRP HB2 H 1 3.92 . . 2 . . . . . . . . 4042 1 371 . 1 1 65 65 TRP HB3 H 1 2.79 . . 2 . . . . . . . . 4042 1 372 . 1 1 65 65 TRP HD1 H 1 6.98 . . 1 . . . . . . . . 4042 1 373 . 1 1 65 65 TRP HE1 H 1 9.99 . . 1 . . . . . . . . 4042 1 374 . 1 1 65 65 TRP HE3 H 1 6.91 . . 1 . . . . . . . . 4042 1 375 . 1 1 65 65 TRP HZ2 H 1 7.10 . . 3 . . . . . . . . 4042 1 376 . 1 1 65 65 TRP HZ3 H 1 6.38 . . 3 . . . . . . . . 4042 1 377 . 1 1 66 66 CYS HA H 1 7.83 . . 1 . . . . . . . . 4042 1 378 . 1 1 66 66 CYS HB2 H 1 11.05 . . 2 . . . . . . . . 4042 1 379 . 1 1 66 66 CYS HB3 H 1 6.00 . . 2 . . . . . . . . 4042 1 380 . 1 1 67 67 SER H H 1 8.34 . . 1 . . . . . . . . 4042 1 381 . 1 1 67 67 SER HA H 1 3.62 . . 1 . . . . . . . . 4042 1 382 . 1 1 67 67 SER HB2 H 1 4.10 . . 2 . . . . . . . . 4042 1 383 . 1 1 67 67 SER HB3 H 1 3.31 . . 2 . . . . . . . . 4042 1 384 . 1 1 68 68 VAL H H 1 7.78 . . 1 . . . . . . . . 4042 1 385 . 1 1 68 68 VAL HA H 1 4.22 . . 1 . . . . . . . . 4042 1 386 . 1 1 68 68 VAL HB H 1 1.67 . . 1 . . . . . . . . 4042 1 387 . 1 1 68 68 VAL HG11 H 1 0.09 . . 2 . . . . . . . . 4042 1 388 . 1 1 68 68 VAL HG12 H 1 0.09 . . 2 . . . . . . . . 4042 1 389 . 1 1 68 68 VAL HG13 H 1 0.09 . . 2 . . . . . . . . 4042 1 390 . 1 1 68 68 VAL HG21 H 1 -0.47 . . 2 . . . . . . . . 4042 1 391 . 1 1 68 68 VAL HG22 H 1 -0.47 . . 2 . . . . . . . . 4042 1 392 . 1 1 68 68 VAL HG23 H 1 -0.47 . . 2 . . . . . . . . 4042 1 393 . 1 1 69 69 TYR HB2 H 1 2.95 . . 2 . . . . . . . . 4042 1 394 . 1 1 69 69 TYR HB3 H 1 2.68 . . 2 . . . . . . . . 4042 1 395 . 1 1 69 69 TYR HD1 H 1 6.82 . . 1 . . . . . . . . 4042 1 396 . 1 1 69 69 TYR HD2 H 1 6.82 . . 1 . . . . . . . . 4042 1 397 . 1 1 69 69 TYR HE1 H 1 6.44 . . 3 . . . . . . . . 4042 1 398 . 1 1 69 69 TYR HE2 H 1 7.40 . . 3 . . . . . . . . 4042 1 399 . 1 1 69 69 TYR HH H 1 8.80 . . 1 . . . . . . . . 4042 1 400 . 1 1 70 70 ALA H H 1 6.44 . . 1 . . . . . . . . 4042 1 401 . 1 1 70 70 ALA HA H 1 4.52 . . 1 . . . . . . . . 4042 1 402 . 1 1 70 70 ALA HB1 H 1 1.05 . . 1 . . . . . . . . 4042 1 403 . 1 1 70 70 ALA HB2 H 1 1.05 . . 1 . . . . . . . . 4042 1 404 . 1 1 70 70 ALA HB3 H 1 1.05 . . 1 . . . . . . . . 4042 1 405 . 1 1 71 71 PRO HA H 1 4.44 . . 1 . . . . . . . . 4042 1 406 . 1 1 71 71 PRO HB2 H 1 2.38 . . 2 . . . . . . . . 4042 1 407 . 1 1 71 71 PRO HB3 H 1 2.06 . . 2 . . . . . . . . 4042 1 408 . 1 1 71 71 PRO HG2 H 1 2.16 . . 1 . . . . . . . . 4042 1 409 . 1 1 71 71 PRO HG3 H 1 2.16 . . 1 . . . . . . . . 4042 1 410 . 1 1 71 71 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 4042 1 411 . 1 1 71 71 PRO HD3 H 1 3.67 . . 2 . . . . . . . . 4042 1 412 . 1 1 72 72 ALA H H 1 8.28 . . 1 . . . . . . . . 4042 1 413 . 1 1 72 72 ALA HA H 1 4.03 . . 1 . . . . . . . . 4042 1 414 . 1 1 72 72 ALA HB1 H 1 1.21 . . 1 . . . . . . . . 4042 1 415 . 1 1 72 72 ALA HB2 H 1 1.21 . . 1 . . . . . . . . 4042 1 416 . 1 1 72 72 ALA HB3 H 1 1.21 . . 1 . . . . . . . . 4042 1 417 . 1 1 73 73 SER H H 1 8.07 . . 1 . . . . . . . . 4042 1 418 . 1 1 73 73 SER HA H 1 4.24 . . 1 . . . . . . . . 4042 1 419 . 1 1 73 73 SER HB2 H 1 3.83 . . 1 . . . . . . . . 4042 1 420 . 1 1 73 73 SER HB3 H 1 3.83 . . 1 . . . . . . . . 4042 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 4042 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _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 . 4042 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 3 3 GLU N N 15 124.55 . . 1 . . . . . . . . 4042 2 2 . 1 1 5 5 ARG N N 15 119.38 . . 1 . . . . . . . . 4042 2 3 . 1 1 5 5 ARG NE N 15 84.8 . . 1 . . . . . . . . 4042 2 4 . 1 1 6 6 ALA N N 15 127.14 . . 1 . . . . . . . . 4042 2 5 . 1 1 7 7 GLU N N 15 122.34 . . 1 . . . . . . . . 4042 2 6 . 1 1 8 8 ASP N N 15 122.30 . . 1 . . . . . . . . 4042 2 7 . 1 1 9 9 GLY N N 15 120.65 . . 1 . . . . . . . . 4042 2 8 . 1 1 10 10 HIS N N 15 119.61 . . 1 . . . . . . . . 4042 2 9 . 1 1 11 11 ALA N N 15 111.18 . . 1 . . . . . . . . 4042 2 10 . 1 1 12 12 HIS N N 15 118.95 . . 1 . . . . . . . . 4042 2 11 . 1 1 13 13 ASP N N 15 111.00 . . 1 . . . . . . . . 4042 2 12 . 1 1 14 14 TYR N N 15 114.72 . . 1 . . . . . . . . 4042 2 13 . 1 1 15 15 VAL N N 15 124.58 . . 1 . . . . . . . . 4042 2 14 . 1 1 16 16 ASN N N 15 117.38 . . 1 . . . . . . . . 4042 2 15 . 1 1 16 16 ASN ND2 N 15 114.24 . . 1 . . . . . . . . 4042 2 16 . 1 1 17 17 GLU N N 15 117.18 . . 1 . . . . . . . . 4042 2 17 . 1 1 18 18 ALA N N 15 128.49 . . 1 . . . . . . . . 4042 2 18 . 1 1 19 19 ALA N N 15 114.57 . . 1 . . . . . . . . 4042 2 19 . 1 1 20 20 ASP N N 15 118.16 . . 1 . . . . . . . . 4042 2 20 . 1 1 21 21 ALA N N 15 124.44 . . 1 . . . . . . . . 4042 2 21 . 1 1 22 22 SER N N 15 111.43 . . 1 . . . . . . . . 4042 2 22 . 1 1 23 23 GLY N N 15 112.31 . . 1 . . . . . . . . 4042 2 23 . 1 1 24 24 HIS N N 15 126.27 . . 1 . . . . . . . . 4042 2 24 . 1 1 26 26 ARG N N 15 118.67 . . 1 . . . . . . . . 4042 2 25 . 1 1 26 26 ARG NE N 15 84.9 . . 1 . . . . . . . . 4042 2 26 . 1 1 27 27 TYR N N 15 121.69 . . 1 . . . . . . . . 4042 2 27 . 1 1 28 28 GLN N N 15 125.11 . . 1 . . . . . . . . 4042 2 28 . 1 1 28 28 GLN NE2 N 15 112.16 . . 1 . . . . . . . . 4042 2 29 . 1 1 29 29 GLU N N 15 121.81 . . 1 . . . . . . . . 4042 2 30 . 1 1 30 30 GLY N N 15 114.94 . . 1 . . . . . . . . 4042 2 31 . 1 1 31 31 GLN N N 15 122.30 . . 1 . . . . . . . . 4042 2 32 . 1 1 31 31 GLN NE2 N 15 108.20 . . 1 . . . . . . . . 4042 2 33 . 1 1 32 32 LEU N N 15 123.55 . . 1 . . . . . . . . 4042 2 34 . 1 1 33 33 CYS H H 1 9.28 . . 1 . . . . . . . . 4042 2 35 . 1 1 33 33 CYS HB2 H 1 16.93 . . 2 . . . . . . . . 4042 2 36 . 1 1 33 33 CYS HB3 H 1 7.72 . . 2 . . . . . . . . 4042 2 37 . 1 1 33 33 CYS N N 15 128.93 . . 1 . . . . . . . . 4042 2 38 . 1 1 34 34 GLU N N 15 109.28 . . 1 . . . . . . . . 4042 2 39 . 1 1 35 35 ASN N N 15 116.75 . . 1 . . . . . . . . 4042 2 40 . 1 1 35 35 ASN ND2 N 15 115.96 . . 1 . . . . . . . . 4042 2 41 . 1 1 37 37 ALA N N 15 138.97 . . 1 . . . . . . . . 4042 2 42 . 1 1 40 40 GLY N N 15 118.99 . . 1 . . . . . . . . 4042 2 43 . 1 1 41 41 GLU N N 15 114.33 . . 1 . . . . . . . . 4042 2 44 . 1 1 42 42 ALA N N 15 123.61 . . 1 . . . . . . . . 4042 2 45 . 1 1 43 43 VAL N N 15 120.70 . . 1 . . . . . . . . 4042 2 46 . 1 1 44 44 GLN N N 15 116.89 . . 1 . . . . . . . . 4042 2 47 . 1 1 44 44 GLN NE2 N 15 111.89 . . 1 . . . . . . . . 4042 2 48 . 1 1 45 45 ASP N N 15 121.47 . . 1 . . . . . . . . 4042 2 49 . 1 1 46 46 GLY N N 15 106.99 . . 1 . . . . . . . . 4042 2 50 . 1 1 47 47 TRP N N 15 121.69 . . 1 . . . . . . . . 4042 2 51 . 1 1 48 48 GLY N N 15 112.24 . . 1 . . . . . . . . 4042 2 52 . 1 1 49 49 ARG N N 15 116.71 . . 1 . . . . . . . . 4042 2 53 . 1 1 49 49 ARG NE N 15 84.2 . . 1 . . . . . . . . 4042 2 54 . 1 1 50 50 CYS HB2 H 1 14.33 . . 2 . . . . . . . . 4042 2 55 . 1 1 50 50 CYS HB3 H 1 4.70 . . 2 . . . . . . . . 4042 2 56 . 1 1 50 50 CYS N N 15 137.27 . . 1 . . . . . . . . 4042 2 57 . 1 1 51 51 THR N N 15 126.14 . . 1 . . . . . . . . 4042 2 58 . 1 1 55 55 PHE N N 15 119.03 . . 1 . . . . . . . . 4042 2 59 . 1 1 57 57 GLU N N 15 115.87 . . 1 . . . . . . . . 4042 2 60 . 1 1 58 58 VAL N N 15 109.64 . . 1 . . . . . . . . 4042 2 61 . 1 1 59 59 LEU N N 15 119.44 . . 1 . . . . . . . . 4042 2 62 . 1 1 60 60 VAL N N 15 114.26 . . 1 . . . . . . . . 4042 2 63 . 1 1 61 61 LYS N N 15 125.28 . . 1 . . . . . . . . 4042 2 64 . 1 1 62 62 ALA N N 15 126.01 . . 1 . . . . . . . . 4042 2 65 . 1 1 63 63 GLU N N 15 109.46 . . 1 . . . . . . . . 4042 2 66 . 1 1 64 64 GLY N N 15 111.10 . . 1 . . . . . . . . 4042 2 67 . 1 1 67 67 SER N N 15 113.80 . . 1 . . . . . . . . 4042 2 68 . 1 1 68 68 VAL N N 15 142.76 . . 1 . . . . . . . . 4042 2 69 . 1 1 70 70 ALA N N 15 142.69 . . 1 . . . . . . . . 4042 2 70 . 1 1 72 72 ALA N N 15 125.38 . . 1 . . . . . . . . 4042 2 71 . 1 1 73 73 SER N N 15 119.78 . . 1 . . . . . . . . 4042 2 stop_ save_