################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4950 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4950 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 GLY HA2 H 1 4.04 0.01 . 1 . . . . . . . . 4950 1 2 . 1 1 1 1 GLY HA3 H 1 4.04 0.01 . 1 . . . . . . . . 4950 1 3 . 1 1 2 2 GLY H H 1 8.54 0.005 . 1 . . . . . . . . 4950 1 4 . 1 1 2 2 GLY HA2 H 1 3.95 0.005 . 1 . . . . . . . . 4950 1 5 . 1 1 2 2 GLY HA3 H 1 3.91 0.005 . 1 . . . . . . . . 4950 1 6 . 1 1 3 3 LYS H H 1 8.37 0.005 . 1 . . . . . . . . 4950 1 7 . 1 1 3 3 LYS HA H 1 4.18 0.005 . 1 . . . . . . . . 4950 1 8 . 1 1 3 3 LYS HB2 H 1 1.55 0.005 . 1 . . . . . . . . 4950 1 9 . 1 1 3 3 LYS HB3 H 1 1.52 0.005 . 1 . . . . . . . . 4950 1 10 . 1 1 3 3 LYS HG2 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 11 . 1 1 3 3 LYS HG3 H 1 1.15 0.005 . 1 . . . . . . . . 4950 1 12 . 1 1 3 3 LYS HD2 H 1 1.53 0.01 . 1 . . . . . . . . 4950 1 13 . 1 1 3 3 LYS HD3 H 1 1.53 0.01 . 1 . . . . . . . . 4950 1 14 . 1 1 3 3 LYS HE2 H 1 2.83 0.01 . 1 . . . . . . . . 4950 1 15 . 1 1 3 3 LYS HE3 H 1 2.83 0.01 . 1 . . . . . . . . 4950 1 16 . 1 1 3 3 LYS HZ1 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 17 . 1 1 3 3 LYS HZ2 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 18 . 1 1 3 3 LYS HZ3 H 1 7.50 0.01 . 1 . . . . . . . . 4950 1 19 . 1 1 4 4 TRP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 20 . 1 1 4 4 TRP HA H 1 4.65 0.005 . 1 . . . . . . . . 4950 1 21 . 1 1 4 4 TRP HB2 H 1 3.26 0.005 . 1 . . . . . . . . 4950 1 22 . 1 1 4 4 TRP HB3 H 1 3.20 0.005 . 1 . . . . . . . . 4950 1 23 . 1 1 4 4 TRP HD1 H 1 7.21 0.005 . 1 . . . . . . . . 4950 1 24 . 1 1 4 4 TRP HE1 H 1 10.15 0.005 . 1 . . . . . . . . 4950 1 25 . 1 1 4 4 TRP HE3 H 1 7.58 0.005 . 1 . . . . . . . . 4950 1 26 . 1 1 4 4 TRP HZ2 H 1 7.45 0.005 . 1 . . . . . . . . 4950 1 27 . 1 1 4 4 TRP HZ3 H 1 7.09 0.005 . 1 . . . . . . . . 4950 1 28 . 1 1 4 4 TRP HH2 H 1 7.16 0.005 . 1 . . . . . . . . 4950 1 29 . 1 1 5 5 SER H H 1 7.98 0.005 . 1 . . . . . . . . 4950 1 30 . 1 1 5 5 SER HA H 1 4.31 0.005 . 1 . . . . . . . . 4950 1 31 . 1 1 5 5 SER HB2 H 1 3.72 0.005 . 1 . . . . . . . . 4950 1 32 . 1 1 5 5 SER HB3 H 1 3.69 0.005 . 1 . . . . . . . . 4950 1 33 . 1 1 6 6 LYS H H 1 8.27 0.005 . 1 . . . . . . . . 4950 1 34 . 1 1 6 6 LYS HA H 1 4.14 0.005 . 1 . . . . . . . . 4950 1 35 . 1 1 6 6 LYS HB2 H 1 1.77 0.005 . 1 . . . . . . . . 4950 1 36 . 1 1 6 6 LYS HB3 H 1 1.68 0.005 . 1 . . . . . . . . 4950 1 37 . 1 1 6 6 LYS HG2 H 1 1.38 0.01 . 1 . . . . . . . . 4950 1 38 . 1 1 6 6 LYS HG3 H 1 1.38 0.01 . 1 . . . . . . . . 4950 1 39 . 1 1 6 6 LYS HD2 H 1 1.64 0.01 . 1 . . . . . . . . 4950 1 40 . 1 1 6 6 LYS HD3 H 1 1.64 0.01 . 1 . . . . . . . . 4950 1 41 . 1 1 6 6 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 42 . 1 1 6 6 LYS HE3 H 1 2.94 0.005 . 1 . . . . . . . . 4950 1 43 . 1 1 6 6 LYS HZ1 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 44 . 1 1 6 6 LYS HZ2 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 45 . 1 1 6 6 LYS HZ3 H 1 7.53 0.005 . 1 . . . . . . . . 4950 1 46 . 1 1 7 7 SER H H 1 8.29 0.005 . 1 . . . . . . . . 4950 1 47 . 1 1 7 7 SER HA H 1 4.39 0.005 . 1 . . . . . . . . 4950 1 48 . 1 1 7 7 SER HB2 H 1 3.81 0.005 . 1 . . . . . . . . 4950 1 49 . 1 1 7 7 SER HB3 H 1 3.78 0.005 . 1 . . . . . . . . 4950 1 50 . 1 1 8 8 SER H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 51 . 1 1 8 8 SER HA H 1 4.42 0.005 . 1 . . . . . . . . 4950 1 52 . 1 1 8 8 SER HB2 H 1 3.80 0.015 . 1 . . . . . . . . 4950 1 53 . 1 1 8 8 SER HB3 H 1 3.80 0.015 . 1 . . . . . . . . 4950 1 54 . 1 1 9 9 VAL H H 1 8.13 0.005 . 1 . . . . . . . . 4950 1 55 . 1 1 9 9 VAL HA H 1 4.05 0.005 . 1 . . . . . . . . 4950 1 56 . 1 1 9 9 VAL HB H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 57 . 1 1 9 9 VAL HG11 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 58 . 1 1 9 9 VAL HG12 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 59 . 1 1 9 9 VAL HG13 H 1 0.85 0.005 . 1 . . . . . . . . 4950 1 60 . 1 1 9 9 VAL HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 61 . 1 1 9 9 VAL HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 62 . 1 1 9 9 VAL HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 63 . 1 1 10 10 VAL H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 64 . 1 1 10 10 VAL HA H 1 3.99 0.005 . 1 . . . . . . . . 4950 1 65 . 1 1 10 10 VAL HB H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 66 . 1 1 10 10 VAL HG11 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 67 . 1 1 10 10 VAL HG12 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 68 . 1 1 10 10 VAL HG13 H 1 0.86 0.005 . 1 . . . . . . . . 4950 1 69 . 1 1 10 10 VAL HG21 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 70 . 1 1 10 10 VAL HG22 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 71 . 1 1 10 10 VAL HG23 H 1 0.81 0.005 . 1 . . . . . . . . 4950 1 72 . 1 1 11 11 GLY H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 73 . 1 1 11 11 GLY HA2 H 1 3.80 0.01 . 1 . . . . . . . . 4950 1 74 . 1 1 11 11 GLY HA3 H 1 3.80 0.01 . 1 . . . . . . . . 4950 1 75 . 1 1 12 12 TRP H H 1 8.16 0.005 . 1 . . . . . . . . 4950 1 76 . 1 1 12 12 TRP HA H 1 4.85 0.005 . 1 . . . . . . . . 4950 1 77 . 1 1 12 12 TRP HB2 H 1 3.28 0.005 . 1 . . . . . . . . 4950 1 78 . 1 1 12 12 TRP HB3 H 1 3.10 0.005 . 1 . . . . . . . . 4950 1 79 . 1 1 12 12 TRP HD1 H 1 7.19 0.005 . 1 . . . . . . . . 4950 1 80 . 1 1 12 12 TRP HE1 H 1 10.13 0.005 . 1 . . . . . . . . 4950 1 81 . 1 1 12 12 TRP HE3 H 1 7.61 0.005 . 1 . . . . . . . . 4950 1 82 . 1 1 12 12 TRP HZ2 H 1 7.44 0.005 . 1 . . . . . . . . 4950 1 83 . 1 1 12 12 TRP HZ3 H 1 7.13 0.005 . 1 . . . . . . . . 4950 1 84 . 1 1 12 12 TRP HH2 H 1 7.21 0.005 . 1 . . . . . . . . 4950 1 85 . 1 1 13 13 PRO HA H 1 4.33 0.005 . 1 . . . . . . . . 4950 1 86 . 1 1 13 13 PRO HB2 H 1 2.22 0.005 . 1 . . . . . . . . 4950 1 87 . 1 1 13 13 PRO HB3 H 1 1.93 0.005 . 1 . . . . . . . . 4950 1 88 . 1 1 13 13 PRO HG2 H 1 1.90 0.005 . 1 . . . . . . . . 4950 1 89 . 1 1 13 13 PRO HG3 H 1 1.87 0.005 . 1 . . . . . . . . 4950 1 90 . 1 1 13 13 PRO HD2 H 1 3.75 0.005 . 1 . . . . . . . . 4950 1 91 . 1 1 13 13 PRO HD3 H 1 3.47 0.005 . 1 . . . . . . . . 4950 1 92 . 1 1 14 14 ALA H H 1 8.32 0.005 . 1 . . . . . . . . 4950 1 93 . 1 1 14 14 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 94 . 1 1 14 14 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 95 . 1 1 14 14 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 96 . 1 1 14 14 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 97 . 1 1 15 15 VAL H H 1 8.11 0.005 . 1 . . . . . . . . 4950 1 98 . 1 1 15 15 VAL HA H 1 3.96 0.005 . 1 . . . . . . . . 4950 1 99 . 1 1 15 15 VAL HB H 1 2.04 0.005 . 1 . . . . . . . . 4950 1 100 . 1 1 15 15 VAL HG11 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 101 . 1 1 15 15 VAL HG12 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 102 . 1 1 15 15 VAL HG13 H 1 0.93 0.005 . 1 . . . . . . . . 4950 1 103 . 1 1 15 15 VAL HG21 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 104 . 1 1 15 15 VAL HG22 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 105 . 1 1 15 15 VAL HG23 H 1 0.91 0.005 . 1 . . . . . . . . 4950 1 106 . 1 1 16 16 ARG H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 107 . 1 1 16 16 ARG HA H 1 4.27 0.005 . 1 . . . . . . . . 4950 1 108 . 1 1 16 16 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 109 . 1 1 16 16 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 110 . 1 1 16 16 ARG HG2 H 1 1.61 0.005 . 1 . . . . . . . . 4950 1 111 . 1 1 16 16 ARG HG3 H 1 1.58 0.005 . 1 . . . . . . . . 4950 1 112 . 1 1 16 16 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 113 . 1 1 16 16 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 114 . 1 1 16 16 ARG HE H 1 7.24 0.005 . 1 . . . . . . . . 4950 1 115 . 1 1 16 16 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 116 . 1 1 16 16 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 117 . 1 1 16 16 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 118 . 1 1 16 16 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 119 . 1 1 17 17 GLU H H 1 8.38 0.005 . 1 . . . . . . . . 4950 1 120 . 1 1 17 17 GLU HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 121 . 1 1 17 17 GLU HB2 H 1 1.99 0.005 . 1 . . . . . . . . 4950 1 122 . 1 1 17 17 GLU HB3 H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 123 . 1 1 17 17 GLU HG2 H 1 2.25 0.01 . 1 . . . . . . . . 4950 1 124 . 1 1 17 17 GLU HG3 H 1 2.25 0.01 . 1 . . . . . . . . 4950 1 125 . 1 1 18 18 ARG H H 1 8.38 0.005 . 1 . . . . . . . . 4950 1 126 . 1 1 18 18 ARG HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 127 . 1 1 18 18 ARG HB2 H 1 1.75 0.005 . 1 . . . . . . . . 4950 1 128 . 1 1 18 18 ARG HB3 H 1 1.67 0.005 . 1 . . . . . . . . 4950 1 129 . 1 1 18 18 ARG HG2 H 1 1.58 0.005 . 1 . . . . . . . . 4950 1 130 . 1 1 18 18 ARG HG3 H 1 1.53 0.005 . 1 . . . . . . . . 4950 1 131 . 1 1 18 18 ARG HD2 H 1 3.10 0.01 . 1 . . . . . . . . 4950 1 132 . 1 1 18 18 ARG HD3 H 1 3.10 0.01 . 1 . . . . . . . . 4950 1 133 . 1 1 18 18 ARG HE H 1 7.20 0.005 . 1 . . . . . . . . 4950 1 134 . 1 1 18 18 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 135 . 1 1 18 18 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 136 . 1 1 18 18 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 137 . 1 1 18 18 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 138 . 1 1 19 19 MET H H 1 8.37 0.005 . 1 . . . . . . . . 4950 1 139 . 1 1 19 19 MET HA H 1 4.38 0.005 . 1 . . . . . . . . 4950 1 140 . 1 1 19 19 MET HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4950 1 141 . 1 1 19 19 MET HB3 H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 142 . 1 1 19 19 MET HG2 H 1 2.58 0.005 . 1 . . . . . . . . 4950 1 143 . 1 1 19 19 MET HG3 H 1 2.49 0.005 . 1 . . . . . . . . 4950 1 144 . 1 1 19 19 MET HE1 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 145 . 1 1 19 19 MET HE2 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 146 . 1 1 19 19 MET HE3 H 1 2.05 0.01 . 1 . . . . . . . . 4950 1 147 . 1 1 20 20 ARG H H 1 8.35 0.005 . 1 . . . . . . . . 4950 1 148 . 1 1 20 20 ARG HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 149 . 1 1 20 20 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 150 . 1 1 20 20 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 151 . 1 1 20 20 ARG HG2 H 1 1.59 0.01 . 1 . . . . . . . . 4950 1 152 . 1 1 20 20 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 4950 1 153 . 1 1 20 20 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 154 . 1 1 20 20 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 155 . 1 1 20 20 ARG HE H 1 7.24 0.005 . 1 . . . . . . . . 4950 1 156 . 1 1 20 20 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 157 . 1 1 20 20 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 158 . 1 1 20 20 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 159 . 1 1 20 20 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 160 . 1 1 21 21 ARG H H 1 8.44 0.005 . 1 . . . . . . . . 4950 1 161 . 1 1 21 21 ARG HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 162 . 1 1 21 21 ARG HB2 H 1 1.80 0.005 . 1 . . . . . . . . 4950 1 163 . 1 1 21 21 ARG HB3 H 1 1.73 0.005 . 1 . . . . . . . . 4950 1 164 . 1 1 21 21 ARG HG2 H 1 1.60 0.01 . 1 . . . . . . . . 4950 1 165 . 1 1 21 21 ARG HG3 H 1 1.60 0.01 . 1 . . . . . . . . 4950 1 166 . 1 1 21 21 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 4950 1 167 . 1 1 21 21 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 4950 1 168 . 1 1 21 21 ARG HE H 1 7.26 0.005 . 1 . . . . . . . . 4950 1 169 . 1 1 21 21 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 170 . 1 1 21 21 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 171 . 1 1 21 21 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 172 . 1 1 21 21 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 173 . 1 1 22 22 ALA H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 174 . 1 1 22 22 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 175 . 1 1 22 22 ALA HB1 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 176 . 1 1 22 22 ALA HB2 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 177 . 1 1 22 22 ALA HB3 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 178 . 1 1 23 23 GLU H H 1 8.39 0.005 . 1 . . . . . . . . 4950 1 179 . 1 1 23 23 GLU HA H 1 4.55 0.005 . 1 . . . . . . . . 4950 1 180 . 1 1 23 23 GLU HB2 H 1 2.01 0.005 . 1 . . . . . . . . 4950 1 181 . 1 1 23 23 GLU HB3 H 1 1.84 0.005 . 1 . . . . . . . . 4950 1 182 . 1 1 23 23 GLU HG2 H 1 2.32 0.005 . 1 . . . . . . . . 4950 1 183 . 1 1 23 23 GLU HG3 H 1 2.30 0.005 . 1 . . . . . . . . 4950 1 184 . 1 1 24 24 PRO HA H 1 4.34 0.005 . 1 . . . . . . . . 4950 1 185 . 1 1 24 24 PRO HB2 H 1 2.25 0.005 . 1 . . . . . . . . 4950 1 186 . 1 1 24 24 PRO HB3 H 1 1.95 0.005 . 1 . . . . . . . . 4950 1 187 . 1 1 24 24 PRO HG2 H 1 1.98 0.005 . 1 . . . . . . . . 4950 1 188 . 1 1 24 24 PRO HG3 H 1 1.88 0.005 . 1 . . . . . . . . 4950 1 189 . 1 1 24 24 PRO HD2 H 1 3.76 0.005 . 1 . . . . . . . . 4950 1 190 . 1 1 24 24 PRO HD3 H 1 3.66 0.005 . 1 . . . . . . . . 4950 1 191 . 1 1 25 25 ALA H H 1 8.48 0.005 . 1 . . . . . . . . 4950 1 192 . 1 1 25 25 ALA HA H 1 4.24 0.005 . 1 . . . . . . . . 4950 1 193 . 1 1 25 25 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 194 . 1 1 25 25 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 195 . 1 1 25 25 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 196 . 1 1 26 26 ALA H H 1 8.42 0.005 . 1 . . . . . . . . 4950 1 197 . 1 1 26 26 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 198 . 1 1 26 26 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 199 . 1 1 26 26 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 200 . 1 1 26 26 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 201 . 1 1 27 27 ASP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 202 . 1 1 27 27 ASP HA H 1 4.55 0.005 . 1 . . . . . . . . 4950 1 203 . 1 1 27 27 ASP HB2 H 1 2.68 0.005 . 1 . . . . . . . . 4950 1 204 . 1 1 27 27 ASP HB3 H 1 2.66 0.005 . 1 . . . . . . . . 4950 1 205 . 1 1 28 28 GLY H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 206 . 1 1 28 28 GLY HA2 H 1 3.94 0.005 . 1 . . . . . . . . 4950 1 207 . 1 1 28 28 GLY HA3 H 1 3.92 0.005 . 1 . . . . . . . . 4950 1 208 . 1 1 29 29 VAL H H 1 8.07 0.005 . 1 . . . . . . . . 4950 1 209 . 1 1 29 29 VAL HA H 1 4.05 0.005 . 1 . . . . . . . . 4950 1 210 . 1 1 29 29 VAL HB H 1 2.08 0.005 . 1 . . . . . . . . 4950 1 211 . 1 1 29 29 VAL HG11 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 212 . 1 1 29 29 VAL HG12 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 213 . 1 1 29 29 VAL HG13 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 214 . 1 1 29 29 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 215 . 1 1 29 29 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 216 . 1 1 29 29 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4950 1 217 . 1 1 30 30 GLY H H 1 8.63 0.005 . 1 . . . . . . . . 4950 1 218 . 1 1 30 30 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4950 1 219 . 1 1 30 30 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 4950 1 220 . 1 1 31 31 ALA H H 1 8.20 0.005 . 1 . . . . . . . . 4950 1 221 . 1 1 31 31 ALA HA H 1 4.20 0.005 . 1 . . . . . . . . 4950 1 222 . 1 1 31 31 ALA HB1 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 223 . 1 1 31 31 ALA HB2 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 224 . 1 1 31 31 ALA HB3 H 1 1.35 0.005 . 1 . . . . . . . . 4950 1 225 . 1 1 32 32 ALA H H 1 8.36 0.005 . 1 . . . . . . . . 4950 1 226 . 1 1 32 32 ALA HA H 1 4.26 0.005 . 1 . . . . . . . . 4950 1 227 . 1 1 32 32 ALA HB1 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 228 . 1 1 32 32 ALA HB2 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 229 . 1 1 32 32 ALA HB3 H 1 1.38 0.005 . 1 . . . . . . . . 4950 1 230 . 1 1 33 33 SER H H 1 8.22 0.005 . 1 . . . . . . . . 4950 1 231 . 1 1 33 33 SER HA H 1 4.34 0.005 . 1 . . . . . . . . 4950 1 232 . 1 1 33 33 SER HB2 H 1 3.88 0.005 . 1 . . . . . . . . 4950 1 233 . 1 1 33 33 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 234 . 1 1 34 34 ARG H H 1 8.34 0.005 . 1 . . . . . . . . 4950 1 235 . 1 1 34 34 ARG HA H 1 4.27 0.005 . 1 . . . . . . . . 4950 1 236 . 1 1 34 34 ARG HB2 H 1 1.83 0.005 . 1 . . . . . . . . 4950 1 237 . 1 1 34 34 ARG HB3 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 238 . 1 1 34 34 ARG HG2 H 1 1.60 0.005 . 1 . . . . . . . . 4950 1 239 . 1 1 34 34 ARG HG3 H 1 1.57 0.005 . 1 . . . . . . . . 4950 1 240 . 1 1 34 34 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 241 . 1 1 34 34 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 4950 1 242 . 1 1 34 34 ARG HE H 1 7.23 0.005 . 1 . . . . . . . . 4950 1 243 . 1 1 34 34 ARG HH11 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 244 . 1 1 34 34 ARG HH12 H 1 6.32 0.05 . 5 . . . . . . . . 4950 1 245 . 1 1 34 34 ARG HH21 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 246 . 1 1 34 34 ARG HH22 H 1 6.53 0.05 . 5 . . . . . . . . 4950 1 247 . 1 1 35 35 ASP H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 248 . 1 1 35 35 ASP HA H 1 4.54 0.005 . 1 . . . . . . . . 4950 1 249 . 1 1 35 35 ASP HB2 H 1 2.72 0.005 . 1 . . . . . . . . 4950 1 250 . 1 1 35 35 ASP HB3 H 1 2.59 0.005 . 1 . . . . . . . . 4950 1 251 . 1 1 36 36 LEU H H 1 8.18 0.005 . 1 . . . . . . . . 4950 1 252 . 1 1 36 36 LEU HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 253 . 1 1 36 36 LEU HB2 H 1 1.65 0.005 . 1 . . . . . . . . 4950 1 254 . 1 1 36 36 LEU HB3 H 1 1.59 0.005 . 1 . . . . . . . . 4950 1 255 . 1 1 36 36 LEU HG H 1 1.63 0.005 . 1 . . . . . . . . 4950 1 256 . 1 1 36 36 LEU HD11 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 257 . 1 1 36 36 LEU HD12 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 258 . 1 1 36 36 LEU HD13 H 1 0.90 0.005 . 1 . . . . . . . . 4950 1 259 . 1 1 36 36 LEU HD21 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 260 . 1 1 36 36 LEU HD22 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 261 . 1 1 36 36 LEU HD23 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 262 . 1 1 37 37 GLU H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 263 . 1 1 37 37 GLU HA H 1 4.16 0.005 . 1 . . . . . . . . 4950 1 264 . 1 1 37 37 GLU HB2 H 1 1.96 0.005 . 1 . . . . . . . . 4950 1 265 . 1 1 37 37 GLU HB3 H 1 1.94 0.005 . 1 . . . . . . . . 4950 1 266 . 1 1 37 37 GLU HG2 H 1 2.28 0.005 . 1 . . . . . . . . 4950 1 267 . 1 1 37 37 GLU HG3 H 1 2.21 0.005 . 1 . . . . . . . . 4950 1 268 . 1 1 38 38 LYS H H 1 8.19 0.005 . 1 . . . . . . . . 4950 1 269 . 1 1 38 38 LYS HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 270 . 1 1 38 38 LYS HB2 H 1 1.74 0.005 . 1 . . . . . . . . 4950 1 271 . 1 1 38 38 LYS HB3 H 1 1.66 0.005 . 1 . . . . . . . . 4950 1 272 . 1 1 38 38 LYS HG2 H 1 1.32 0.01 . 1 . . . . . . . . 4950 1 273 . 1 1 38 38 LYS HG3 H 1 1.32 0.01 . 1 . . . . . . . . 4950 1 274 . 1 1 38 38 LYS HD2 H 1 1.61 0.01 . 1 . . . . . . . . 4950 1 275 . 1 1 38 38 LYS HD3 H 1 1.61 0.01 . 1 . . . . . . . . 4950 1 276 . 1 1 38 38 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 277 . 1 1 38 38 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 4950 1 278 . 1 1 38 38 LYS HZ1 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 279 . 1 1 38 38 LYS HZ2 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 280 . 1 1 38 38 LYS HZ3 H 1 7.57 0.005 . 1 . . . . . . . . 4950 1 281 . 1 1 39 39 HIS H H 1 8.54 0.005 . 1 . . . . . . . . 4950 1 282 . 1 1 39 39 HIS HA H 1 4.68 0.005 . 1 . . . . . . . . 4950 1 283 . 1 1 39 39 HIS HB2 H 1 3.27 0.005 . 1 . . . . . . . . 4950 1 284 . 1 1 39 39 HIS HB3 H 1 3.14 0.005 . 1 . . . . . . . . 4950 1 285 . 1 1 39 39 HIS HD2 H 1 7.25 0.005 . 1 . . . . . . . . 4950 1 286 . 1 1 39 39 HIS HE1 H 1 8.55 0.005 . 1 . . . . . . . . 4950 1 287 . 1 1 40 40 GLY H H 1 8.49 0.005 . 1 . . . . . . . . 4950 1 288 . 1 1 40 40 GLY HA2 H 1 3.94 0.005 . 1 . . . . . . . . 4950 1 289 . 1 1 40 40 GLY HA3 H 1 3.90 0.005 . 1 . . . . . . . . 4950 1 290 . 1 1 41 41 ALA H H 1 8.27 0.005 . 1 . . . . . . . . 4950 1 291 . 1 1 41 41 ALA HA H 1 4.31 0.005 . 1 . . . . . . . . 4950 1 292 . 1 1 41 41 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 293 . 1 1 41 41 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 294 . 1 1 41 41 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 295 . 1 1 42 42 ILE H H 1 8.34 0.005 . 1 . . . . . . . . 4950 1 296 . 1 1 42 42 ILE HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 297 . 1 1 42 42 ILE HB H 1 1.85 0.005 . 1 . . . . . . . . 4950 1 298 . 1 1 42 42 ILE HG12 H 1 1.47 0.005 . 1 . . . . . . . . 4950 1 299 . 1 1 42 42 ILE HG13 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 300 . 1 1 42 42 ILE HG21 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 301 . 1 1 42 42 ILE HG22 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 302 . 1 1 42 42 ILE HG23 H 1 0.88 0.005 . 1 . . . . . . . . 4950 1 303 . 1 1 42 42 ILE HD11 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 304 . 1 1 42 42 ILE HD12 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 305 . 1 1 42 42 ILE HD13 H 1 0.83 0.005 . 1 . . . . . . . . 4950 1 306 . 1 1 43 43 THR H H 1 8.35 0.005 . 1 . . . . . . . . 4950 1 307 . 1 1 43 43 THR HA H 1 4.39 0.005 . 1 . . . . . . . . 4950 1 308 . 1 1 43 43 THR HB H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 309 . 1 1 43 43 THR HG21 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 310 . 1 1 43 43 THR HG22 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 311 . 1 1 43 43 THR HG23 H 1 1.17 0.005 . 1 . . . . . . . . 4950 1 312 . 1 1 44 44 SER H H 1 8.43 0.005 . 1 . . . . . . . . 4950 1 313 . 1 1 44 44 SER HA H 1 4.47 0.005 . 1 . . . . . . . . 4950 1 314 . 1 1 44 44 SER HB2 H 1 3.89 0.005 . 1 . . . . . . . . 4950 1 315 . 1 1 44 44 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 316 . 1 1 45 45 SER H H 1 8.45 0.005 . 1 . . . . . . . . 4950 1 317 . 1 1 45 45 SER HA H 1 4.44 0.005 . 1 . . . . . . . . 4950 1 318 . 1 1 45 45 SER HB2 H 1 3.86 0.005 . 1 . . . . . . . . 4950 1 319 . 1 1 45 45 SER HB3 H 1 3.83 0.005 . 1 . . . . . . . . 4950 1 320 . 1 1 46 46 ASN H H 1 8.51 0.005 . 1 . . . . . . . . 4950 1 321 . 1 1 46 46 ASN HA H 1 4.77 0.005 . 1 . . . . . . . . 4950 1 322 . 1 1 46 46 ASN HB2 H 1 2.83 0.005 . 1 . . . . . . . . 4950 1 323 . 1 1 46 46 ASN HB3 H 1 2.76 0.005 . 1 . . . . . . . . 4950 1 324 . 1 1 46 46 ASN HD21 H 1 7.63 0.005 . 1 . . . . . . . . 4950 1 325 . 1 1 46 46 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4950 1 326 . 1 1 47 47 THR H H 1 8.16 0.005 . 1 . . . . . . . . 4950 1 327 . 1 1 47 47 THR HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 328 . 1 1 47 47 THR HB H 1 4.23 0.005 . 1 . . . . . . . . 4950 1 329 . 1 1 47 47 THR HG21 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 330 . 1 1 47 47 THR HG22 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 331 . 1 1 47 47 THR HG23 H 1 1.18 0.005 . 1 . . . . . . . . 4950 1 332 . 1 1 48 48 ALA H H 1 8.32 0.005 . 1 . . . . . . . . 4950 1 333 . 1 1 48 48 ALA HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 334 . 1 1 48 48 ALA HB1 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 335 . 1 1 48 48 ALA HB2 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 336 . 1 1 48 48 ALA HB3 H 1 1.37 0.005 . 1 . . . . . . . . 4950 1 337 . 1 1 49 49 ALA H H 1 8.24 0.005 . 1 . . . . . . . . 4950 1 338 . 1 1 49 49 ALA HA H 1 4.21 0.005 . 1 . . . . . . . . 4950 1 339 . 1 1 49 49 ALA HB1 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 340 . 1 1 49 49 ALA HB2 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 341 . 1 1 49 49 ALA HB3 H 1 1.34 0.005 . 1 . . . . . . . . 4950 1 342 . 1 1 50 50 ASN H H 1 8.31 0.005 . 1 . . . . . . . . 4950 1 343 . 1 1 50 50 ASN HA H 1 4.61 0.005 . 1 . . . . . . . . 4950 1 344 . 1 1 50 50 ASN HB2 H 1 2.79 0.005 . 1 . . . . . . . . 4950 1 345 . 1 1 50 50 ASN HB3 H 1 2.75 0.005 . 1 . . . . . . . . 4950 1 346 . 1 1 50 50 ASN HD21 H 1 7.63 0.005 . 1 . . . . . . . . 4950 1 347 . 1 1 50 50 ASN HD22 H 1 6.94 0.005 . 1 . . . . . . . . 4950 1 348 . 1 1 51 51 ASN H H 1 8.33 0.005 . 1 . . . . . . . . 4950 1 349 . 1 1 51 51 ASN HA H 1 4.63 0.005 . 1 . . . . . . . . 4950 1 350 . 1 1 51 51 ASN HB2 H 1 2.79 0.005 . 1 . . . . . . . . 4950 1 351 . 1 1 51 51 ASN HB3 H 1 2.75 0.005 . 1 . . . . . . . . 4950 1 352 . 1 1 51 51 ASN HD21 H 1 7.60 0.005 . 1 . . . . . . . . 4950 1 353 . 1 1 51 51 ASN HD22 H 1 6.92 0.005 . 1 . . . . . . . . 4950 1 354 . 1 1 52 52 ALA H H 1 8.21 0.005 . 1 . . . . . . . . 4950 1 355 . 1 1 52 52 ALA HA H 1 4.20 0.005 . 1 . . . . . . . . 4950 1 356 . 1 1 52 52 ALA HB1 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 357 . 1 1 52 52 ALA HB2 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 358 . 1 1 52 52 ALA HB3 H 1 1.36 0.005 . 1 . . . . . . . . 4950 1 359 . 1 1 53 53 ALA H H 1 8.17 0.005 . 1 . . . . . . . . 4950 1 360 . 1 1 53 53 ALA HA H 1 4.17 0.005 . 1 . . . . . . . . 4950 1 361 . 1 1 53 53 ALA HB1 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 362 . 1 1 53 53 ALA HB2 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 363 . 1 1 53 53 ALA HB3 H 1 1.33 0.005 . 1 . . . . . . . . 4950 1 364 . 1 1 54 54 CYS H H 1 8.10 0.005 . 1 . . . . . . . . 4950 1 365 . 1 1 54 54 CYS HA H 1 4.25 0.005 . 1 . . . . . . . . 4950 1 366 . 1 1 54 54 CYS HB2 H 1 2.67 0.005 . 1 . . . . . . . . 4950 1 367 . 1 1 54 54 CYS HB3 H 1 2.63 0.005 . 1 . . . . . . . . 4950 1 368 . 1 1 55 55 ALA H H 1 8.30 0.005 . 1 . . . . . . . . 4950 1 369 . 1 1 55 55 ALA HA H 1 4.19 0.005 . 1 . . . . . . . . 4950 1 370 . 1 1 55 55 ALA HB1 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 371 . 1 1 55 55 ALA HB2 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 372 . 1 1 55 55 ALA HB3 H 1 1.27 0.005 . 1 . . . . . . . . 4950 1 373 . 1 1 56 56 TRP H H 1 7.82 0.005 . 1 . . . . . . . . 4950 1 374 . 1 1 56 56 TRP HA H 1 4.64 0.005 . 1 . . . . . . . . 4950 1 375 . 1 1 56 56 TRP HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4950 1 376 . 1 1 56 56 TRP HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4950 1 377 . 1 1 56 56 TRP HD1 H 1 7.20 0.005 . 1 . . . . . . . . 4950 1 378 . 1 1 56 56 TRP HE1 H 1 10.16 0.005 . 1 . . . . . . . . 4950 1 379 . 1 1 56 56 TRP HE3 H 1 7.64 0.005 . 1 . . . . . . . . 4950 1 380 . 1 1 56 56 TRP HZ2 H 1 7.47 0.005 . 1 . . . . . . . . 4950 1 381 . 1 1 56 56 TRP HZ3 H 1 7.12 0.005 . 1 . . . . . . . . 4950 1 382 . 1 1 56 56 TRP HH2 H 1 7.19 0.005 . 1 . . . . . . . . 4950 1 stop_ save_