################################### # 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 5988 _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 _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 . 5988 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 ILE HA H 1 4.170 0.01 . 1 . . . . . . . . 5988 1 2 . 1 1 1 1 ILE HB H 1 1.860 0.01 . 1 . . . . . . . . 5988 1 3 . 1 1 1 1 ILE HG12 H 1 1.180 0.01 . 1 . . . . . . . . 5988 1 4 . 1 1 1 1 ILE HG13 H 1 1.180 0.01 . 1 . . . . . . . . 5988 1 5 . 1 1 1 1 ILE HD11 H 1 0.730 0.01 . 1 . . . . . . . . 5988 1 6 . 1 1 1 1 ILE HD12 H 1 0.730 0.01 . 1 . . . . . . . . 5988 1 7 . 1 1 1 1 ILE HD13 H 1 0.730 0.01 . 1 . . . . . . . . 5988 1 8 . 1 1 1 1 ILE HG21 H 1 0.870 0.01 . 1 . . . . . . . . 5988 1 9 . 1 1 1 1 ILE HG22 H 1 0.870 0.01 . 1 . . . . . . . . 5988 1 10 . 1 1 1 1 ILE HG23 H 1 0.870 0.01 . 1 . . . . . . . . 5988 1 11 . 1 1 2 2 VAL H H 1 8.090 0.01 . 1 . . . . . . . . 5988 1 12 . 1 1 2 2 VAL HA H 1 4.990 0.01 . 1 . . . . . . . . 5988 1 13 . 1 1 2 2 VAL HB H 1 1.540 0.01 . 1 . . . . . . . . 5988 1 14 . 1 1 2 2 VAL HG21 H 1 0.570 0.01 . 2 . . . . . . . . 5988 1 15 . 1 1 2 2 VAL HG22 H 1 0.570 0.01 . 2 . . . . . . . . 5988 1 16 . 1 1 2 2 VAL HG23 H 1 0.570 0.01 . 2 . . . . . . . . 5988 1 17 . 1 1 2 2 VAL HG11 H 1 0.850 0.01 . 2 . . . . . . . . 5988 1 18 . 1 1 2 2 VAL HG12 H 1 0.850 0.01 . 2 . . . . . . . . 5988 1 19 . 1 1 2 2 VAL HG13 H 1 0.850 0.01 . 2 . . . . . . . . 5988 1 20 . 1 1 3 3 CYS H H 1 8.750 0.01 . 1 . . . . . . . . 5988 1 21 . 1 1 3 3 CYS HA H 1 5.050 0.01 . 1 . . . . . . . . 5988 1 22 . 1 1 3 3 CYS HB3 H 1 2.450 0.01 . 2 . . . . . . . . 5988 1 23 . 1 1 3 3 CYS HB2 H 1 2.970 0.01 . 2 . . . . . . . . 5988 1 24 . 1 1 4 4 HIS H H 1 9.190 0.01 . 1 . . . . . . . . 5988 1 25 . 1 1 4 4 HIS HA H 1 5.070 0.01 . 1 . . . . . . . . 5988 1 26 . 1 1 4 4 HIS HB3 H 1 2.530 0.01 . 2 . . . . . . . . 5988 1 27 . 1 1 4 4 HIS HB2 H 1 2.740 0.01 . 2 . . . . . . . . 5988 1 28 . 1 1 4 4 HIS HD2 H 1 8.750 0.01 . 3 . . . . . . . . 5988 1 29 . 1 1 4 4 HIS HE2 H 1 8.750 0.01 . 3 . . . . . . . . 5988 1 30 . 1 1 4 4 HIS HE1 H 1 7.810 0.01 . 3 . . . . . . . . 5988 1 31 . 1 1 4 4 HIS HD1 H 1 7.810 0.01 . 3 . . . . . . . . 5988 1 32 . 1 1 5 5 THR H H 1 9.010 0.01 . 1 . . . . . . . . 5988 1 33 . 1 1 5 5 THR HA H 1 5.280 0.01 . 1 . . . . . . . . 5988 1 34 . 1 1 5 5 THR HB H 1 4.020 0.01 . 1 . . . . . . . . 5988 1 35 . 1 1 5 5 THR HG21 H 1 1.360 0.01 . 1 . . . . . . . . 5988 1 36 . 1 1 5 5 THR HG22 H 1 1.360 0.01 . 1 . . . . . . . . 5988 1 37 . 1 1 5 5 THR HG23 H 1 1.360 0.01 . 1 . . . . . . . . 5988 1 38 . 1 1 5 5 THR HG1 H 1 6.340 0.01 . 1 . . . . . . . . 5988 1 39 . 1 1 6 6 THR H H 1 8.120 0.01 . 1 . . . . . . . . 5988 1 40 . 1 1 6 6 THR HA H 1 4.540 0.01 . 1 . . . . . . . . 5988 1 41 . 1 1 6 6 THR HB H 1 5.210 0.01 . 1 . . . . . . . . 5988 1 42 . 1 1 6 6 THR HG21 H 1 1.630 0.01 . 1 . . . . . . . . 5988 1 43 . 1 1 6 6 THR HG22 H 1 1.630 0.01 . 1 . . . . . . . . 5988 1 44 . 1 1 6 6 THR HG23 H 1 1.630 0.01 . 1 . . . . . . . . 5988 1 45 . 1 1 6 6 THR HG1 H 1 6.740 0.01 . 1 . . . . . . . . 5988 1 46 . 1 1 7 7 ALA H H 1 9.290 0.01 . 1 . . . . . . . . 5988 1 47 . 1 1 7 7 ALA HA H 1 4.580 0.01 . 1 . . . . . . . . 5988 1 48 . 1 1 7 7 ALA HB1 H 1 1.400 0.01 . 1 . . . . . . . . 5988 1 49 . 1 1 7 7 ALA HB2 H 1 1.400 0.01 . 1 . . . . . . . . 5988 1 50 . 1 1 7 7 ALA HB3 H 1 1.400 0.01 . 1 . . . . . . . . 5988 1 51 . 1 1 8 8 THR H H 1 7.070 0.01 . 1 . . . . . . . . 5988 1 52 . 1 1 8 8 THR HA H 1 4.420 0.01 . 1 . . . . . . . . 5988 1 53 . 1 1 8 8 THR HB H 1 4.260 0.01 . 1 . . . . . . . . 5988 1 54 . 1 1 8 8 THR HG21 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 55 . 1 1 8 8 THR HG22 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 56 . 1 1 8 8 THR HG23 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 57 . 1 1 8 8 THR HG1 H 1 6.990 0.01 . 1 . . . . . . . . 5988 1 58 . 1 1 9 9 SER H H 1 8.270 0.01 . 1 . . . . . . . . 5988 1 59 . 1 1 9 9 SER HA H 1 4.800 0.01 . 1 . . . . . . . . 5988 1 60 . 1 1 9 9 SER HB3 H 1 3.920 0.01 . 1 . . . . . . . . 5988 1 61 . 1 1 9 9 SER HB2 H 1 3.920 0.01 . 1 . . . . . . . . 5988 1 62 . 1 1 10 10 PRO HA H 1 4.930 0.01 . 1 . . . . . . . . 5988 1 63 . 1 1 10 10 PRO HB3 H 1 2.190 0.01 . 2 . . . . . . . . 5988 1 64 . 1 1 10 10 PRO HB2 H 1 2.530 0.01 . 2 . . . . . . . . 5988 1 65 . 1 1 10 10 PRO HG3 H 1 1.930 0.01 . 1 . . . . . . . . 5988 1 66 . 1 1 10 10 PRO HG2 H 1 1.930 0.01 . 1 . . . . . . . . 5988 1 67 . 1 1 10 10 PRO HD3 H 1 3.480 0.01 . 2 . . . . . . . . 5988 1 68 . 1 1 10 10 PRO HD2 H 1 3.620 0.01 . 2 . . . . . . . . 5988 1 69 . 1 1 11 11 ILE H H 1 8.650 0.01 . 1 . . . . . . . . 5988 1 70 . 1 1 11 11 ILE HA H 1 3.850 0.01 . 1 . . . . . . . . 5988 1 71 . 1 1 11 11 ILE HB H 1 1.480 0.01 . 1 . . . . . . . . 5988 1 72 . 1 1 11 11 ILE HG12 H 1 0.300 0.01 . 1 . . . . . . . . 5988 1 73 . 1 1 11 11 ILE HG13 H 1 0.360 0.01 . 1 . . . . . . . . 5988 1 74 . 1 1 11 11 ILE HD11 H 1 0.780 0.01 . 1 . . . . . . . . 5988 1 75 . 1 1 11 11 ILE HD12 H 1 0.780 0.01 . 1 . . . . . . . . 5988 1 76 . 1 1 11 11 ILE HD13 H 1 0.780 0.01 . 1 . . . . . . . . 5988 1 77 . 1 1 11 11 ILE HG21 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 78 . 1 1 11 11 ILE HG22 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 79 . 1 1 11 11 ILE HG23 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 80 . 1 1 12 12 SER H H 1 7.560 0.01 . 1 . . . . . . . . 5988 1 81 . 1 1 12 12 SER HA H 1 4.940 0.01 . 1 . . . . . . . . 5988 1 82 . 1 1 12 12 SER HB3 H 1 3.860 0.01 . 1 . . . . . . . . 5988 1 83 . 1 1 12 12 SER HB2 H 1 3.860 0.01 . 1 . . . . . . . . 5988 1 84 . 1 1 13 13 ALA H H 1 8.200 0.01 . 1 . . . . . . . . 5988 1 85 . 1 1 13 13 ALA HA H 1 5.110 0.01 . 1 . . . . . . . . 5988 1 86 . 1 1 13 13 ALA HB1 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 87 . 1 1 13 13 ALA HB2 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 88 . 1 1 13 13 ALA HB3 H 1 0.890 0.01 . 1 . . . . . . . . 5988 1 89 . 1 1 14 14 VAL H H 1 8.890 0.01 . 1 . . . . . . . . 5988 1 90 . 1 1 14 14 VAL HA H 1 4.660 0.01 . 1 . . . . . . . . 5988 1 91 . 1 1 14 14 VAL HB H 1 2.070 0.01 . 1 . . . . . . . . 5988 1 92 . 1 1 14 14 VAL HG21 H 1 0.860 0.01 . 2 . . . . . . . . 5988 1 93 . 1 1 14 14 VAL HG22 H 1 0.860 0.01 . 2 . . . . . . . . 5988 1 94 . 1 1 14 14 VAL HG23 H 1 0.860 0.01 . 2 . . . . . . . . 5988 1 95 . 1 1 15 15 THR H H 1 8.480 0.01 . 1 . . . . . . . . 5988 1 96 . 1 1 15 15 THR HA H 1 4.450 0.01 . 1 . . . . . . . . 5988 1 97 . 1 1 15 15 THR HB H 1 4.010 0.01 . 1 . . . . . . . . 5988 1 98 . 1 1 15 15 THR HG21 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 99 . 1 1 15 15 THR HG22 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 100 . 1 1 15 15 THR HG23 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 101 . 1 1 16 16 CYS H H 1 8.830 0.01 . 1 . . . . . . . . 5988 1 102 . 1 1 16 16 CYS HA H 1 4.990 0.01 . 1 . . . . . . . . 5988 1 103 . 1 1 16 16 CYS HB3 H 1 2.990 0.01 . 2 . . . . . . . . 5988 1 104 . 1 1 16 16 CYS HB2 H 1 3.380 0.01 . 2 . . . . . . . . 5988 1 105 . 1 1 17 17 PRO HA H 1 4.710 0.01 . 1 . . . . . . . . 5988 1 106 . 1 1 17 17 PRO HB3 H 1 1.770 0.01 . 2 . . . . . . . . 5988 1 107 . 1 1 17 17 PRO HB2 H 1 2.390 0.01 . 2 . . . . . . . . 5988 1 108 . 1 1 17 17 PRO HG3 H 1 1.900 0.01 . 2 . . . . . . . . 5988 1 109 . 1 1 17 17 PRO HG2 H 1 2.020 0.01 . 2 . . . . . . . . 5988 1 110 . 1 1 17 17 PRO HD3 H 1 3.770 0.01 . 2 . . . . . . . . 5988 1 111 . 1 1 17 17 PRO HD2 H 1 3.930 0.01 . 2 . . . . . . . . 5988 1 112 . 1 1 18 18 PRO HA H 1 4.290 0.01 . 1 . . . . . . . . 5988 1 113 . 1 1 18 18 PRO HB3 H 1 2.320 0.01 . 2 . . . . . . . . 5988 1 114 . 1 1 18 18 PRO HB2 H 1 2.150 0.01 . 2 . . . . . . . . 5988 1 115 . 1 1 18 18 PRO HG3 H 1 2.020 0.01 . 1 . . . . . . . . 5988 1 116 . 1 1 18 18 PRO HG2 H 1 2.020 0.01 . 1 . . . . . . . . 5988 1 117 . 1 1 18 18 PRO HD3 H 1 3.870 0.01 . 2 . . . . . . . . 5988 1 118 . 1 1 18 18 PRO HD2 H 1 3.590 0.01 . 2 . . . . . . . . 5988 1 119 . 1 1 19 19 GLY H H 1 8.730 0.01 . 1 . . . . . . . . 5988 1 120 . 1 1 19 19 GLY HA3 H 1 3.680 0.01 . 2 . . . . . . . . 5988 1 121 . 1 1 19 19 GLY HA2 H 1 4.290 0.01 . 2 . . . . . . . . 5988 1 122 . 1 1 20 20 GLU H H 1 7.880 0.01 . 1 . . . . . . . . 5988 1 123 . 1 1 20 20 GLU HA H 1 4.290 0.01 . 1 . . . . . . . . 5988 1 124 . 1 1 20 20 GLU HB3 H 1 2.130 0.01 . 1 . . . . . . . . 5988 1 125 . 1 1 20 20 GLU HB2 H 1 2.130 0.01 . 1 . . . . . . . . 5988 1 126 . 1 1 20 20 GLU HG3 H 1 1.630 0.01 . 2 . . . . . . . . 5988 1 127 . 1 1 20 20 GLU HG2 H 1 1.870 0.01 . 2 . . . . . . . . 5988 1 128 . 1 1 21 21 ASN H H 1 7.760 0.01 . 1 . . . . . . . . 5988 1 129 . 1 1 21 21 ASN HA H 1 4.980 0.01 . 1 . . . . . . . . 5988 1 130 . 1 1 21 21 ASN HB3 H 1 2.680 0.01 . 2 . . . . . . . . 5988 1 131 . 1 1 21 21 ASN HB2 H 1 3.010 0.01 . 2 . . . . . . . . 5988 1 132 . 1 1 21 21 ASN HD21 H 1 6.970 0.01 . 2 . . . . . . . . 5988 1 133 . 1 1 21 21 ASN HD22 H 1 7.420 0.01 . 2 . . . . . . . . 5988 1 134 . 1 1 22 22 LEU H H 1 8.320 0.01 . 1 . . . . . . . . 5988 1 135 . 1 1 22 22 LEU HA H 1 5.000 0.01 . 1 . . . . . . . . 5988 1 136 . 1 1 22 22 LEU HB3 H 1 1.500 0.01 . 2 . . . . . . . . 5988 1 137 . 1 1 22 22 LEU HB2 H 1 1.720 0.01 . 2 . . . . . . . . 5988 1 138 . 1 1 22 22 LEU HG H 1 1.590 0.01 . 1 . . . . . . . . 5988 1 139 . 1 1 22 22 LEU HD11 H 1 0.720 0.01 . 2 . . . . . . . . 5988 1 140 . 1 1 22 22 LEU HD12 H 1 0.720 0.01 . 2 . . . . . . . . 5988 1 141 . 1 1 22 22 LEU HD13 H 1 0.720 0.01 . 2 . . . . . . . . 5988 1 142 . 1 1 22 22 LEU HD21 H 1 0.790 0.01 . 2 . . . . . . . . 5988 1 143 . 1 1 22 22 LEU HD22 H 1 0.790 0.01 . 2 . . . . . . . . 5988 1 144 . 1 1 22 22 LEU HD23 H 1 0.790 0.01 . 2 . . . . . . . . 5988 1 145 . 1 1 23 23 CYS H H 1 8.730 0.01 . 1 . . . . . . . . 5988 1 146 . 1 1 23 23 CYS HA H 1 5.950 0.01 . 1 . . . . . . . . 5988 1 147 . 1 1 23 23 CYS HB3 H 1 2.840 0.01 . 2 . . . . . . . . 5988 1 148 . 1 1 23 23 CYS HB2 H 1 3.240 0.01 . 2 . . . . . . . . 5988 1 149 . 1 1 24 24 TYR H H 1 9.000 0.01 . 1 . . . . . . . . 5988 1 150 . 1 1 24 24 TYR HA H 1 6.030 0.01 . 1 . . . . . . . . 5988 1 151 . 1 1 24 24 TYR HB3 H 1 2.680 0.01 . 2 . . . . . . . . 5988 1 152 . 1 1 24 24 TYR HB2 H 1 2.990 0.01 . 2 . . . . . . . . 5988 1 153 . 1 1 24 24 TYR HD1 H 1 6.680 0.01 . 1 . . . . . . . . 5988 1 154 . 1 1 24 24 TYR HE1 H 1 6.760 0.01 . 1 . . . . . . . . 5988 1 155 . 1 1 24 24 TYR HE2 H 1 6.760 0.01 . 1 . . . . . . . . 5988 1 156 . 1 1 24 24 TYR HD2 H 1 6.680 0.01 . 1 . . . . . . . . 5988 1 157 . 1 1 25 25 ARG H H 1 9.020 0.01 . 1 . . . . . . . . 5988 1 158 . 1 1 25 25 ARG HA H 1 5.280 0.01 . 1 . . . . . . . . 5988 1 159 . 1 1 25 25 ARG HB3 H 1 1.370 0.01 . 2 . . . . . . . . 5988 1 160 . 1 1 25 25 ARG HB2 H 1 1.640 0.01 . 2 . . . . . . . . 5988 1 161 . 1 1 25 25 ARG HG3 H 1 1.700 0.01 . 1 . . . . . . . . 5988 1 162 . 1 1 25 25 ARG HG2 H 1 1.700 0.01 . 1 . . . . . . . . 5988 1 163 . 1 1 25 25 ARG HD3 H 1 3.250 0.01 . 2 . . . . . . . . 5988 1 164 . 1 1 26 26 LYS H H 1 9.950 0.01 . 1 . . . . . . . . 5988 1 165 . 1 1 26 26 LYS HA H 1 5.810 0.01 . 1 . . . . . . . . 5988 1 166 . 1 1 26 26 LYS HB3 H 1 1.600 0.01 . 1 . . . . . . . . 5988 1 167 . 1 1 26 26 LYS HB2 H 1 1.600 0.01 . 1 . . . . . . . . 5988 1 168 . 1 1 26 26 LYS HG3 H 1 2.140 0.01 . 1 . . . . . . . . 5988 1 169 . 1 1 26 26 LYS HG2 H 1 2.140 0.01 . 1 . . . . . . . . 5988 1 170 . 1 1 26 26 LYS HD3 H 1 1.900 0.01 . 1 . . . . . . . . 5988 1 171 . 1 1 26 26 LYS HD2 H 1 1.900 0.01 . 1 . . . . . . . . 5988 1 172 . 1 1 26 26 LYS HE3 H 1 2.550 0.01 . 1 . . . . . . . . 5988 1 173 . 1 1 26 26 LYS HE2 H 1 2.550 0.01 . 1 . . . . . . . . 5988 1 174 . 1 1 27 27 MET H H 1 9.200 0.01 . 1 . . . . . . . . 5988 1 175 . 1 1 27 27 MET HA H 1 6.220 0.01 . 1 . . . . . . . . 5988 1 176 . 1 1 27 27 MET HB3 H 1 1.960 0.01 . 2 . . . . . . . . 5988 1 177 . 1 1 27 27 MET HB2 H 1 2.020 0.01 . 2 . . . . . . . . 5988 1 178 . 1 1 27 27 MET HG3 H 1 2.400 0.01 . 2 . . . . . . . . 5988 1 179 . 1 1 27 27 MET HG2 H 1 2.720 0.01 . 2 . . . . . . . . 5988 1 180 . 1 1 27 27 MET HE1 H 1 1.980 0.01 . 1 . . . . . . . . 5988 1 181 . 1 1 27 27 MET HE2 H 1 1.980 0.01 . 1 . . . . . . . . 5988 1 182 . 1 1 27 27 MET HE3 H 1 1.980 0.01 . 1 . . . . . . . . 5988 1 183 . 1 1 28 28 TRP H H 1 7.960 0.01 . 1 . . . . . . . . 5988 1 184 . 1 1 28 28 TRP HA H 1 5.160 0.01 . 1 . . . . . . . . 5988 1 185 . 1 1 28 28 TRP HB3 H 1 3.480 0.01 . 2 . . . . . . . . 5988 1 186 . 1 1 28 28 TRP HB2 H 1 3.750 0.01 . 2 . . . . . . . . 5988 1 187 . 1 1 28 28 TRP HD1 H 1 6.960 0.01 . 1 . . . . . . . . 5988 1 188 . 1 1 28 28 TRP HE1 H 1 7.570 0.01 . 3 . . . . . . . . 5988 1 189 . 1 1 28 28 TRP HZ2 H 1 7.270 0.01 . 3 . . . . . . . . 5988 1 190 . 1 1 28 28 TRP HH2 H 1 9.540 0.01 . 1 . . . . . . . . 5988 1 191 . 1 1 28 28 TRP HZ3 H 1 7.270 0.01 . 3 . . . . . . . . 5988 1 192 . 1 1 29 29 CYS H H 1 9.550 0.01 . 1 . . . . . . . . 5988 1 193 . 1 1 29 29 CYS HA H 1 5.380 0.01 . 1 . . . . . . . . 5988 1 194 . 1 1 29 29 CYS HB3 H 1 3.060 0.01 . 2 . . . . . . . . 5988 1 195 . 1 1 29 29 CYS HB2 H 1 3.430 0.01 . 2 . . . . . . . . 5988 1 196 . 1 1 30 30 ASP H H 1 9.370 0.01 . 1 . . . . . . . . 5988 1 197 . 1 1 30 30 ASP HA H 1 4.970 0.01 . 1 . . . . . . . . 5988 1 198 . 1 1 30 30 ASP HB3 H 1 2.630 0.01 . 2 . . . . . . . . 5988 1 199 . 1 1 30 30 ASP HB2 H 1 3.010 0.01 . 2 . . . . . . . . 5988 1 200 . 1 1 31 31 ALA H H 1 8.120 0.01 . 1 . . . . . . . . 5988 1 201 . 1 1 31 31 ALA HA H 1 4.030 0.01 . 1 . . . . . . . . 5988 1 202 . 1 1 31 31 ALA HB1 H 1 1.030 0.01 . 1 . . . . . . . . 5988 1 203 . 1 1 31 31 ALA HB2 H 1 1.030 0.01 . 1 . . . . . . . . 5988 1 204 . 1 1 31 31 ALA HB3 H 1 1.030 0.01 . 1 . . . . . . . . 5988 1 205 . 1 1 32 32 PHE H H 1 8.780 0.01 . 1 . . . . . . . . 5988 1 206 . 1 1 32 32 PHE HA H 1 4.880 0.01 . 1 . . . . . . . . 5988 1 207 . 1 1 32 32 PHE HB3 H 1 3.240 0.01 . 2 . . . . . . . . 5988 1 208 . 1 1 32 32 PHE HB2 H 1 2.850 0.01 . 2 . . . . . . . . 5988 1 209 . 1 1 32 32 PHE HD1 H 1 5.910 0.01 . 1 . . . . . . . . 5988 1 210 . 1 1 32 32 PHE HD2 H 1 5.910 0.01 . 1 . . . . . . . . 5988 1 211 . 1 1 33 33 CYS H H 1 7.890 0.01 . 1 . . . . . . . . 5988 1 212 . 1 1 33 33 CYS HA H 1 4.280 0.01 . 1 . . . . . . . . 5988 1 213 . 1 1 33 33 CYS HB3 H 1 4.020 0.01 . 2 . . . . . . . . 5988 1 214 . 1 1 33 33 CYS HB2 H 1 4.130 0.01 . 2 . . . . . . . . 5988 1 215 . 1 1 34 34 SER H H 1 8.800 0.01 . 1 . . . . . . . . 5988 1 216 . 1 1 34 34 SER HA H 1 4.260 0.01 . 1 . . . . . . . . 5988 1 217 . 1 1 34 34 SER HB3 H 1 3.950 0.01 . 1 . . . . . . . . 5988 1 218 . 1 1 34 34 SER HB2 H 1 3.950 0.01 . 1 . . . . . . . . 5988 1 219 . 1 1 35 35 SER H H 1 7.750 0.01 . 1 . . . . . . . . 5988 1 220 . 1 1 35 35 SER HA H 1 4.760 0.01 . 1 . . . . . . . . 5988 1 221 . 1 1 35 35 SER HB3 H 1 3.800 0.01 . 2 . . . . . . . . 5988 1 222 . 1 1 35 35 SER HB2 H 1 3.700 0.01 . 2 . . . . . . . . 5988 1 223 . 1 1 36 36 ARG H H 1 8.240 0.01 . 1 . . . . . . . . 5988 1 224 . 1 1 36 36 ARG HA H 1 4.630 0.01 . 1 . . . . . . . . 5988 1 225 . 1 1 36 36 ARG HB3 H 1 1.910 0.01 . 1 . . . . . . . . 5988 1 226 . 1 1 36 36 ARG HB2 H 1 1.910 0.01 . 1 . . . . . . . . 5988 1 227 . 1 1 36 36 ARG HG3 H 1 1.750 0.01 . 1 . . . . . . . . 5988 1 228 . 1 1 36 36 ARG HG2 H 1 1.750 0.01 . 1 . . . . . . . . 5988 1 229 . 1 1 36 36 ARG HD3 H 1 3.250 0.01 . 1 . . . . . . . . 5988 1 230 . 1 1 36 36 ARG HD2 H 1 3.250 0.01 . 1 . . . . . . . . 5988 1 231 . 1 1 36 36 ARG HE H 1 7.500 0.01 . 1 . . . . . . . . 5988 1 232 . 1 1 36 36 ARG HH21 H 1 7.180 0.01 . 1 . . . . . . . . 5988 1 233 . 1 1 37 37 GLY H H 1 7.470 0.01 . 1 . . . . . . . . 5988 1 234 . 1 1 37 37 GLY HA3 H 1 3.900 0.01 . 2 . . . . . . . . 5988 1 235 . 1 1 37 37 GLY HA2 H 1 4.540 0.01 . 2 . . . . . . . . 5988 1 236 . 1 1 38 38 LYS H H 1 9.700 0.01 . 1 . . . . . . . . 5988 1 237 . 1 1 38 38 LYS HA H 1 4.260 0.01 . 1 . . . . . . . . 5988 1 238 . 1 1 38 38 LYS HB3 H 1 1.540 0.01 . 2 . . . . . . . . 5988 1 239 . 1 1 38 38 LYS HB2 H 1 1.730 0.01 . 2 . . . . . . . . 5988 1 240 . 1 1 38 38 LYS HG3 H 1 1.410 0.01 . 2 . . . . . . . . 5988 1 241 . 1 1 38 38 LYS HE3 H 1 3.040 0.01 . 1 . . . . . . . . 5988 1 242 . 1 1 38 38 LYS HE2 H 1 3.040 0.01 . 1 . . . . . . . . 5988 1 243 . 1 1 39 39 VAL H H 1 8.590 0.01 . 1 . . . . . . . . 5988 1 244 . 1 1 39 39 VAL HA H 1 3.510 0.01 . 1 . . . . . . . . 5988 1 245 . 1 1 39 39 VAL HB H 1 0.140 0.01 . 1 . . . . . . . . 5988 1 246 . 1 1 39 39 VAL HG21 H 1 0.270 0.01 . 2 . . . . . . . . 5988 1 247 . 1 1 39 39 VAL HG22 H 1 0.270 0.01 . 2 . . . . . . . . 5988 1 248 . 1 1 39 39 VAL HG23 H 1 0.270 0.01 . 2 . . . . . . . . 5988 1 249 . 1 1 39 39 VAL HG11 H 1 0.340 0.01 . 2 . . . . . . . . 5988 1 250 . 1 1 39 39 VAL HG12 H 1 0.340 0.01 . 2 . . . . . . . . 5988 1 251 . 1 1 39 39 VAL HG13 H 1 0.340 0.01 . 2 . . . . . . . . 5988 1 252 . 1 1 40 40 VAL H H 1 8.050 0.01 . 1 . . . . . . . . 5988 1 253 . 1 1 40 40 VAL HA H 1 4.450 0.01 . 1 . . . . . . . . 5988 1 254 . 1 1 40 40 VAL HB H 1 1.480 0.01 . 1 . . . . . . . . 5988 1 255 . 1 1 40 40 VAL HG21 H 1 0.490 0.01 . 2 . . . . . . . . 5988 1 256 . 1 1 40 40 VAL HG22 H 1 0.490 0.01 . 2 . . . . . . . . 5988 1 257 . 1 1 40 40 VAL HG23 H 1 0.490 0.01 . 2 . . . . . . . . 5988 1 258 . 1 1 40 40 VAL HG11 H 1 0.580 0.01 . 2 . . . . . . . . 5988 1 259 . 1 1 40 40 VAL HG12 H 1 0.580 0.01 . 2 . . . . . . . . 5988 1 260 . 1 1 40 40 VAL HG13 H 1 0.580 0.01 . 2 . . . . . . . . 5988 1 261 . 1 1 41 41 GLU H H 1 9.200 0.01 . 1 . . . . . . . . 5988 1 262 . 1 1 41 41 GLU HA H 1 5.060 0.01 . 1 . . . . . . . . 5988 1 263 . 1 1 41 41 GLU HB3 H 1 2.290 0.01 . 2 . . . . . . . . 5988 1 264 . 1 1 41 41 GLU HB2 H 1 2.520 0.01 . 2 . . . . . . . . 5988 1 265 . 1 1 42 42 LEU H H 1 8.780 0.01 . 1 . . . . . . . . 5988 1 266 . 1 1 42 42 LEU HA H 1 4.870 0.01 . 1 . . . . . . . . 5988 1 267 . 1 1 42 42 LEU HB3 H 1 1.580 0.01 . 1 . . . . . . . . 5988 1 268 . 1 1 42 42 LEU HB2 H 1 1.580 0.01 . 1 . . . . . . . . 5988 1 269 . 1 1 42 42 LEU HG H 1 1.270 0.01 . 1 . . . . . . . . 5988 1 270 . 1 1 42 42 LEU HD11 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 271 . 1 1 42 42 LEU HD12 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 272 . 1 1 42 42 LEU HD13 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 273 . 1 1 42 42 LEU HD21 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 274 . 1 1 42 42 LEU HD22 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 275 . 1 1 42 42 LEU HD23 H 1 0.750 0.01 . 1 . . . . . . . . 5988 1 276 . 1 1 43 43 GLY H H 1 6.740 0.01 . 1 . . . . . . . . 5988 1 277 . 1 1 43 43 GLY HA3 H 1 4.030 0.01 . 2 . . . . . . . . 5988 1 278 . 1 1 43 43 GLY HA2 H 1 4.340 0.01 . 2 . . . . . . . . 5988 1 279 . 1 1 44 44 CYS H H 1 8.450 0.01 . 1 . . . . . . . . 5988 1 280 . 1 1 44 44 CYS HA H 1 5.600 0.01 . 1 . . . . . . . . 5988 1 281 . 1 1 44 44 CYS HB3 H 1 3.300 0.01 . 2 . . . . . . . . 5988 1 282 . 1 1 44 44 CYS HB2 H 1 3.170 0.01 . 2 . . . . . . . . 5988 1 283 . 1 1 45 45 ALA H H 1 9.290 0.01 . 1 . . . . . . . . 5988 1 284 . 1 1 45 45 ALA HA H 1 4.580 0.01 . 1 . . . . . . . . 5988 1 285 . 1 1 45 45 ALA HB1 H 1 1.410 0.01 . 1 . . . . . . . . 5988 1 286 . 1 1 45 45 ALA HB2 H 1 1.410 0.01 . 1 . . . . . . . . 5988 1 287 . 1 1 45 45 ALA HB3 H 1 1.410 0.01 . 1 . . . . . . . . 5988 1 288 . 1 1 46 46 ALA H H 1 8.720 0.01 . 1 . . . . . . . . 5988 1 289 . 1 1 46 46 ALA HA H 1 4.860 0.01 . 1 . . . . . . . . 5988 1 290 . 1 1 46 46 ALA HB1 H 1 1.500 0.01 . 1 . . . . . . . . 5988 1 291 . 1 1 46 46 ALA HB2 H 1 1.500 0.01 . 1 . . . . . . . . 5988 1 292 . 1 1 46 46 ALA HB3 H 1 1.500 0.01 . 1 . . . . . . . . 5988 1 293 . 1 1 47 47 THR H H 1 7.400 0.01 . 1 . . . . . . . . 5988 1 294 . 1 1 47 47 THR HA H 1 4.340 0.01 . 1 . . . . . . . . 5988 1 295 . 1 1 47 47 THR HB H 1 3.960 0.01 . 1 . . . . . . . . 5988 1 296 . 1 1 47 47 THR HG21 H 1 1.140 0.01 . 1 . . . . . . . . 5988 1 297 . 1 1 47 47 THR HG22 H 1 1.140 0.01 . 1 . . . . . . . . 5988 1 298 . 1 1 47 47 THR HG23 H 1 1.140 0.01 . 1 . . . . . . . . 5988 1 299 . 1 1 48 48 CYS H H 1 8.980 0.01 . 1 . . . . . . . . 5988 1 300 . 1 1 48 48 CYS HA H 1 4.590 0.01 . 1 . . . . . . . . 5988 1 301 . 1 1 48 48 CYS HB3 H 1 2.980 0.01 . 2 . . . . . . . . 5988 1 302 . 1 1 48 48 CYS HB2 H 1 3.200 0.01 . 2 . . . . . . . . 5988 1 303 . 1 1 49 49 PRO HA H 1 4.130 0.01 . 1 . . . . . . . . 5988 1 304 . 1 1 49 49 PRO HB3 H 1 1.520 0.01 . 2 . . . . . . . . 5988 1 305 . 1 1 49 49 PRO HB2 H 1 2.070 0.01 . 2 . . . . . . . . 5988 1 306 . 1 1 49 49 PRO HG3 H 1 1.000 0.01 . 2 . . . . . . . . 5988 1 307 . 1 1 49 49 PRO HG2 H 1 1.360 0.01 . 2 . . . . . . . . 5988 1 308 . 1 1 49 49 PRO HD3 H 1 3.440 0.01 . 2 . . . . . . . . 5988 1 309 . 1 1 49 49 PRO HD2 H 1 3.590 0.01 . 2 . . . . . . . . 5988 1 310 . 1 1 50 50 SER H H 1 8.040 0.01 . 1 . . . . . . . . 5988 1 311 . 1 1 50 50 SER HA H 1 4.210 0.01 . 1 . . . . . . . . 5988 1 312 . 1 1 50 50 SER HB3 H 1 3.780 0.01 . 1 . . . . . . . . 5988 1 313 . 1 1 50 50 SER HB2 H 1 3.780 0.01 . 1 . . . . . . . . 5988 1 314 . 1 1 51 51 LYS H H 1 8.270 0.01 . 1 . . . . . . . . 5988 1 315 . 1 1 51 51 LYS HA H 1 4.420 0.01 . 1 . . . . . . . . 5988 1 316 . 1 1 51 51 LYS HB3 H 1 1.700 0.01 . 2 . . . . . . . . 5988 1 317 . 1 1 51 51 LYS HB2 H 1 1.860 0.01 . 2 . . . . . . . . 5988 1 318 . 1 1 51 51 LYS HG3 H 1 1.480 0.01 . 1 . . . . . . . . 5988 1 319 . 1 1 51 51 LYS HG2 H 1 1.480 0.01 . 1 . . . . . . . . 5988 1 320 . 1 1 51 51 LYS HD3 H 1 1.340 0.01 . 1 . . . . . . . . 5988 1 321 . 1 1 51 51 LYS HD2 H 1 1.340 0.01 . 1 . . . . . . . . 5988 1 322 . 1 1 51 51 LYS HE3 H 1 3.100 0.01 . 1 . . . . . . . . 5988 1 323 . 1 1 51 51 LYS HE2 H 1 3.100 0.01 . 1 . . . . . . . . 5988 1 324 . 1 1 52 52 LYS H H 1 8.670 0.01 . 1 . . . . . . . . 5988 1 325 . 1 1 52 52 LYS HA H 1 4.510 0.01 . 1 . . . . . . . . 5988 1 326 . 1 1 52 52 LYS HB3 H 1 0.870 0.01 . 1 . . . . . . . . 5988 1 327 . 1 1 52 52 LYS HB2 H 1 0.870 0.01 . 1 . . . . . . . . 5988 1 328 . 1 1 52 52 LYS HG3 H 1 1.340 0.01 . 1 . . . . . . . . 5988 1 329 . 1 1 52 52 LYS HG2 H 1 1.340 0.01 . 1 . . . . . . . . 5988 1 330 . 1 1 52 52 LYS HD3 H 1 1.450 0.01 . 2 . . . . . . . . 5988 1 331 . 1 1 52 52 LYS HD2 H 1 1.620 0.01 . 2 . . . . . . . . 5988 1 332 . 1 1 52 52 LYS HE3 H 1 2.860 0.01 . 1 . . . . . . . . 5988 1 333 . 1 1 52 52 LYS HE2 H 1 2.860 0.01 . 1 . . . . . . . . 5988 1 334 . 1 1 53 53 PRO HA H 1 4.200 0.01 . 1 . . . . . . . . 5988 1 335 . 1 1 53 53 PRO HB3 H 1 1.770 0.01 . 2 . . . . . . . . 5988 1 336 . 1 1 53 53 PRO HB2 H 1 2.220 0.01 . 2 . . . . . . . . 5988 1 337 . 1 1 53 53 PRO HG3 H 1 1.980 0.01 . 1 . . . . . . . . 5988 1 338 . 1 1 53 53 PRO HG2 H 1 1.980 0.01 . 1 . . . . . . . . 5988 1 339 . 1 1 53 53 PRO HD3 H 1 3.550 0.01 . 2 . . . . . . . . 5988 1 340 . 1 1 53 53 PRO HD2 H 1 3.770 0.01 . 2 . . . . . . . . 5988 1 341 . 1 1 54 54 TYR H H 1 7.090 0.01 . 1 . . . . . . . . 5988 1 342 . 1 1 54 54 TYR HA H 1 4.550 0.01 . 1 . . . . . . . . 5988 1 343 . 1 1 54 54 TYR HB3 H 1 3.160 0.01 . 2 . . . . . . . . 5988 1 344 . 1 1 54 54 TYR HB2 H 1 3.530 0.01 . 2 . . . . . . . . 5988 1 345 . 1 1 54 54 TYR HD1 H 1 6.770 0.01 . 1 . . . . . . . . 5988 1 346 . 1 1 54 54 TYR HE1 H 1 7.120 0.01 . 1 . . . . . . . . 5988 1 347 . 1 1 54 54 TYR HE2 H 1 7.120 0.01 . 1 . . . . . . . . 5988 1 348 . 1 1 54 54 TYR HD2 H 1 6.770 0.01 . 1 . . . . . . . . 5988 1 349 . 1 1 55 55 GLU H H 1 7.660 0.01 . 1 . . . . . . . . 5988 1 350 . 1 1 55 55 GLU HA H 1 5.050 0.01 . 1 . . . . . . . . 5988 1 351 . 1 1 55 55 GLU HB3 H 1 1.910 0.01 . 2 . . . . . . . . 5988 1 352 . 1 1 55 55 GLU HB2 H 1 2.130 0.01 . 2 . . . . . . . . 5988 1 353 . 1 1 55 55 GLU HG3 H 1 1.820 0.01 . 1 . . . . . . . . 5988 1 354 . 1 1 55 55 GLU HG2 H 1 1.820 0.01 . 1 . . . . . . . . 5988 1 355 . 1 1 56 56 GLU H H 1 8.880 0.01 . 1 . . . . . . . . 5988 1 356 . 1 1 56 56 GLU HA H 1 4.800 0.01 . 1 . . . . . . . . 5988 1 357 . 1 1 56 56 GLU HB3 H 1 1.820 0.01 . 2 . . . . . . . . 5988 1 358 . 1 1 56 56 GLU HB2 H 1 2.110 0.01 . 2 . . . . . . . . 5988 1 359 . 1 1 56 56 GLU HG3 H 1 1.820 0.01 . 2 . . . . . . . . 5988 1 360 . 1 1 57 57 VAL H H 1 8.520 0.01 . 1 . . . . . . . . 5988 1 361 . 1 1 57 57 VAL HA H 1 5.280 0.01 . 1 . . . . . . . . 5988 1 362 . 1 1 57 57 VAL HB H 1 1.900 0.01 . 1 . . . . . . . . 5988 1 363 . 1 1 57 57 VAL HG21 H 1 0.900 0.01 . 2 . . . . . . . . 5988 1 364 . 1 1 57 57 VAL HG22 H 1 0.900 0.01 . 2 . . . . . . . . 5988 1 365 . 1 1 57 57 VAL HG23 H 1 0.900 0.01 . 2 . . . . . . . . 5988 1 366 . 1 1 57 57 VAL HG11 H 1 0.960 0.01 . 2 . . . . . . . . 5988 1 367 . 1 1 57 57 VAL HG12 H 1 0.960 0.01 . 2 . . . . . . . . 5988 1 368 . 1 1 57 57 VAL HG13 H 1 0.960 0.01 . 2 . . . . . . . . 5988 1 369 . 1 1 58 58 THR H H 1 9.140 0.01 . 1 . . . . . . . . 5988 1 370 . 1 1 58 58 THR HA H 1 4.750 0.01 . 1 . . . . . . . . 5988 1 371 . 1 1 58 58 THR HB H 1 4.020 0.01 . 1 . . . . . . . . 5988 1 372 . 1 1 58 58 THR HG21 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 373 . 1 1 58 58 THR HG22 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 374 . 1 1 58 58 THR HG23 H 1 1.240 0.01 . 1 . . . . . . . . 5988 1 375 . 1 1 58 58 THR HG1 H 1 6.200 0.01 . 1 . . . . . . . . 5988 1 376 . 1 1 59 59 CYS H H 1 9.230 0.01 . 1 . . . . . . . . 5988 1 377 . 1 1 59 59 CYS HA H 1 5.640 0.01 . 1 . . . . . . . . 5988 1 378 . 1 1 59 59 CYS HB3 H 1 3.000 0.01 . 2 . . . . . . . . 5988 1 379 . 1 1 59 59 CYS HB2 H 1 3.750 0.01 . 2 . . . . . . . . 5988 1 380 . 1 1 60 60 CYS H H 1 9.050 0.01 . 1 . . . . . . . . 5988 1 381 . 1 1 60 60 CYS HA H 1 5.200 0.01 . 1 . . . . . . . . 5988 1 382 . 1 1 60 60 CYS HB3 H 1 3.450 0.01 . 2 . . . . . . . . 5988 1 383 . 1 1 60 60 CYS HB2 H 1 3.340 0.01 . 2 . . . . . . . . 5988 1 384 . 1 1 61 61 SER H H 1 8.850 0.01 . 1 . . . . . . . . 5988 1 385 . 1 1 61 61 SER HA H 1 4.950 0.01 . 1 . . . . . . . . 5988 1 386 . 1 1 61 61 SER HB3 H 1 3.810 0.01 . 2 . . . . . . . . 5988 1 387 . 1 1 61 61 SER HB2 H 1 4.200 0.01 . 2 . . . . . . . . 5988 1 388 . 1 1 62 62 THR H H 1 7.500 0.01 . 1 . . . . . . . . 5988 1 389 . 1 1 62 62 THR HA H 1 4.780 0.01 . 1 . . . . . . . . 5988 1 390 . 1 1 62 62 THR HB H 1 4.290 0.01 . 1 . . . . . . . . 5988 1 391 . 1 1 62 62 THR HG21 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 392 . 1 1 62 62 THR HG22 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 393 . 1 1 62 62 THR HG23 H 1 1.220 0.01 . 1 . . . . . . . . 5988 1 394 . 1 1 63 63 ASP H H 1 8.360 0.01 . 1 . . . . . . . . 5988 1 395 . 1 1 63 63 ASP HA H 1 5.000 0.01 . 1 . . . . . . . . 5988 1 396 . 1 1 63 63 ASP HB3 H 1 2.090 0.01 . 2 . . . . . . . . 5988 1 397 . 1 1 63 63 ASP HB2 H 1 2.330 0.01 . 2 . . . . . . . . 5988 1 398 . 1 1 64 64 LYS H H 1 9.970 0.01 . 1 . . . . . . . . 5988 1 399 . 1 1 64 64 LYS HA H 1 3.160 0.01 . 1 . . . . . . . . 5988 1 400 . 1 1 64 64 LYS HB3 H 1 0.320 0.01 . 2 . . . . . . . . 5988 1 401 . 1 1 64 64 LYS HB2 H 1 0.950 0.01 . 2 . . . . . . . . 5988 1 402 . 1 1 64 64 LYS HG3 H 1 1.450 0.01 . 1 . . . . . . . . 5988 1 403 . 1 1 64 64 LYS HG2 H 1 1.450 0.01 . 1 . . . . . . . . 5988 1 404 . 1 1 64 64 LYS HD3 H 1 1.710 0.01 . 1 . . . . . . . . 5988 1 405 . 1 1 64 64 LYS HD2 H 1 1.710 0.01 . 1 . . . . . . . . 5988 1 406 . 1 1 64 64 LYS HE3 H 1 2.660 0.01 . 1 . . . . . . . . 5988 1 407 . 1 1 64 64 LYS HE2 H 1 2.660 0.01 . 1 . . . . . . . . 5988 1 408 . 1 1 65 65 CYS H H 1 7.620 0.01 . 1 . . . . . . . . 5988 1 409 . 1 1 65 65 CYS HA H 1 4.570 0.01 . 1 . . . . . . . . 5988 1 410 . 1 1 65 65 CYS HB3 H 1 3.540 0.01 . 2 . . . . . . . . 5988 1 411 . 1 1 65 65 CYS HB2 H 1 3.770 0.01 . 2 . . . . . . . . 5988 1 412 . 1 1 66 66 ASN H H 1 9.000 0.01 . 1 . . . . . . . . 5988 1 413 . 1 1 66 66 ASN HA H 1 4.970 0.01 . 1 . . . . . . . . 5988 1 414 . 1 1 66 66 ASN HB3 H 1 1.980 0.01 . 2 . . . . . . . . 5988 1 415 . 1 1 66 66 ASN HB2 H 1 2.510 0.01 . 2 . . . . . . . . 5988 1 416 . 1 1 66 66 ASN HD21 H 1 7.500 0.01 . 2 . . . . . . . . 5988 1 417 . 1 1 66 66 ASN HD22 H 1 7.850 0.01 . 2 . . . . . . . . 5988 1 418 . 1 1 67 67 PRO HA H 1 3.670 0.01 . 1 . . . . . . . . 5988 1 419 . 1 1 67 67 PRO HB3 H 1 2.200 0.01 . 2 . . . . . . . . 5988 1 420 . 1 1 67 67 PRO HB2 H 1 2.120 0.01 . 2 . . . . . . . . 5988 1 421 . 1 1 67 67 PRO HG3 H 1 1.800 0.01 . 1 . . . . . . . . 5988 1 422 . 1 1 67 67 PRO HG2 H 1 1.800 0.01 . 1 . . . . . . . . 5988 1 423 . 1 1 67 67 PRO HD3 H 1 3.550 0.01 . 2 . . . . . . . . 5988 1 424 . 1 1 68 68 HIS H H 1 8.500 0.01 . 1 . . . . . . . . 5988 1 425 . 1 1 68 68 HIS HA H 1 4.090 0.01 . 1 . . . . . . . . 5988 1 426 . 1 1 68 68 HIS HB3 H 1 2.600 0.01 . 2 . . . . . . . . 5988 1 427 . 1 1 68 68 HIS HB2 H 1 2.650 0.01 . 2 . . . . . . . . 5988 1 428 . 1 1 68 68 HIS HD2 H 1 7.040 0.01 . 3 . . . . . . . . 5988 1 429 . 1 1 68 68 HIS HE2 H 1 7.040 0.01 . 3 . . . . . . . . 5988 1 430 . 1 1 68 68 HIS HE1 H 1 6.370 0.01 . 3 . . . . . . . . 5988 1 431 . 1 1 68 68 HIS HD1 H 1 6.370 0.01 . 3 . . . . . . . . 5988 1 432 . 1 1 69 69 PRO HA H 1 4.320 0.01 . 1 . . . . . . . . 5988 1 433 . 1 1 69 69 PRO HB3 H 1 2.340 0.01 . 2 . . . . . . . . 5988 1 434 . 1 1 69 69 PRO HB2 H 1 2.160 0.01 . 2 . . . . . . . . 5988 1 435 . 1 1 69 69 PRO HG3 H 1 1.880 0.01 . 2 . . . . . . . . 5988 1 436 . 1 1 69 69 PRO HG2 H 1 1.800 0.01 . 2 . . . . . . . . 5988 1 437 . 1 1 69 69 PRO HD3 H 1 3.150 0.01 . 1 . . . . . . . . 5988 1 438 . 1 1 69 69 PRO HD2 H 1 3.150 0.01 . 1 . . . . . . . . 5988 1 439 . 1 1 70 70 LYS H H 1 11.160 0.01 . 1 . . . . . . . . 5988 1 440 . 1 1 70 70 LYS HA H 1 4.460 0.01 . 1 . . . . . . . . 5988 1 441 . 1 1 70 70 LYS HB3 H 1 1.820 0.01 . 2 . . . . . . . . 5988 1 442 . 1 1 70 70 LYS HB2 H 1 2.170 0.01 . 2 . . . . . . . . 5988 1 443 . 1 1 70 70 LYS HG3 H 1 2.000 0.01 . 1 . . . . . . . . 5988 1 444 . 1 1 70 70 LYS HG2 H 1 2.000 0.01 . 1 . . . . . . . . 5988 1 445 . 1 1 70 70 LYS HD3 H 1 1.650 0.01 . 1 . . . . . . . . 5988 1 446 . 1 1 70 70 LYS HD2 H 1 1.650 0.01 . 1 . . . . . . . . 5988 1 447 . 1 1 70 70 LYS HE3 H 1 2.660 0.01 . 1 . . . . . . . . 5988 1 448 . 1 1 70 70 LYS HE2 H 1 2.660 0.01 . 1 . . . . . . . . 5988 1 449 . 1 1 71 71 GLN H H 1 8.300 0.01 . 1 . . . . . . . . 5988 1 450 . 1 1 71 71 GLN HA H 1 4.280 0.01 . 1 . . . . . . . . 5988 1 451 . 1 1 71 71 GLN HB3 H 1 2.060 0.01 . 2 . . . . . . . . 5988 1 452 . 1 1 71 71 GLN HB2 H 1 2.170 0.01 . 2 . . . . . . . . 5988 1 453 . 1 1 71 71 GLN HG3 H 1 1.930 0.01 . 1 . . . . . . . . 5988 1 454 . 1 1 71 71 GLN HG2 H 1 1.930 0.01 . 1 . . . . . . . . 5988 1 455 . 1 1 71 71 GLN HE21 H 1 6.110 0.01 . 2 . . . . . . . . 5988 1 456 . 1 1 71 71 GLN HE22 H 1 7.350 0.01 . 2 . . . . . . . . 5988 1 457 . 1 1 72 72 ARG H H 1 8.210 0.01 . 1 . . . . . . . . 5988 1 458 . 1 1 72 72 ARG HA H 1 4.620 0.01 . 1 . . . . . . . . 5988 1 459 . 1 1 72 72 ARG HB3 H 1 1.770 0.01 . 1 . . . . . . . . 5988 1 460 . 1 1 72 72 ARG HB2 H 1 1.770 0.01 . 1 . . . . . . . . 5988 1 461 . 1 1 72 72 ARG HG3 H 1 1.890 0.01 . 1 . . . . . . . . 5988 1 462 . 1 1 72 72 ARG HG2 H 1 1.890 0.01 . 1 . . . . . . . . 5988 1 463 . 1 1 72 72 ARG HD3 H 1 3.200 0.01 . 1 . . . . . . . . 5988 1 464 . 1 1 72 72 ARG HD2 H 1 3.200 0.01 . 1 . . . . . . . . 5988 1 465 . 1 1 73 73 PRO HA H 1 4.490 0.01 . 1 . . . . . . . . 5988 1 466 . 1 1 73 73 PRO HB3 H 1 2.260 0.01 . 2 . . . . . . . . 5988 1 467 . 1 1 73 73 PRO HB2 H 1 2.060 0.01 . 2 . . . . . . . . 5988 1 468 . 1 1 73 73 PRO HG3 H 1 2.010 0.01 . 1 . . . . . . . . 5988 1 469 . 1 1 73 73 PRO HG2 H 1 2.010 0.01 . 1 . . . . . . . . 5988 1 470 . 1 1 73 73 PRO HD3 H 1 3.690 0.01 . 2 . . . . . . . . 5988 1 471 . 1 1 73 73 PRO HD2 H 1 3.800 0.01 . 2 . . . . . . . . 5988 1 472 . 1 1 74 74 GLY H H 1 7.920 0.01 . 1 . . . . . . . . 5988 1 473 . 1 1 74 74 GLY HA3 H 1 3.700 0.01 . 2 . . . . . . . . 5988 1 474 . 1 1 74 74 GLY HA2 H 1 3.850 0.01 . 2 . . . . . . . . 5988 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_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5988 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond _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 . 5988 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 PHE HA H 1 4.660 0.01 . 1 . . . . . . . . 5988 2 2 . 2 2 1 1 PHE HB2 H 1 3.320 0.01 . 2 . . . . . . . . 5988 2 3 . 2 2 2 2 ARG H H 1 8.030 0.01 . 1 . . . . . . . . 5988 2 4 . 2 2 2 2 ARG HA H 1 4.190 0.01 . 1 . . . . . . . . 5988 2 5 . 2 2 2 2 ARG HB3 H 1 2.560 0.01 . 2 . . . . . . . . 5988 2 6 . 2 2 2 2 ARG HB2 H 1 2.100 0.01 . 2 . . . . . . . . 5988 2 7 . 2 2 2 2 ARG HG3 H 1 1.800 0.01 . 1 . . . . . . . . 5988 2 8 . 2 2 2 2 ARG HG2 H 1 1.800 0.01 . 1 . . . . . . . . 5988 2 9 . 2 2 2 2 ARG HD3 H 1 3.050 0.01 . 1 . . . . . . . . 5988 2 10 . 2 2 2 2 ARG HD2 H 1 3.050 0.01 . 1 . . . . . . . . 5988 2 11 . 2 2 3 3 TYR H H 1 8.020 0.01 . 1 . . . . . . . . 5988 2 12 . 2 2 3 3 TYR HA H 1 4.540 0.01 . 1 . . . . . . . . 5988 2 13 . 2 2 3 3 TYR HB3 H 1 2.900 0.01 . 2 . . . . . . . . 5988 2 14 . 2 2 3 3 TYR HB2 H 1 3.010 0.01 . 2 . . . . . . . . 5988 2 15 . 2 2 4 4 TYR H H 1 8.220 0.01 . 1 . . . . . . . . 5988 2 16 . 2 2 4 4 TYR HA H 1 4.470 0.01 . 1 . . . . . . . . 5988 2 17 . 2 2 4 4 TYR HB3 H 1 2.950 0.01 . 2 . . . . . . . . 5988 2 18 . 2 2 4 4 TYR HB2 H 1 2.880 0.01 . 2 . . . . . . . . 5988 2 19 . 2 2 5 5 GLU H H 1 8.130 0.01 . 1 . . . . . . . . 5988 2 20 . 2 2 5 5 GLU HA H 1 4.530 0.01 . 1 . . . . . . . . 5988 2 21 . 2 2 5 5 GLU HB3 H 1 2.070 0.01 . 2 . . . . . . . . 5988 2 22 . 2 2 5 5 GLU HB2 H 1 1.760 0.01 . 2 . . . . . . . . 5988 2 23 . 2 2 5 5 GLU HG3 H 1 2.250 0.01 . 1 . . . . . . . . 5988 2 24 . 2 2 5 5 GLU HG2 H 1 2.250 0.01 . 1 . . . . . . . . 5988 2 25 . 2 2 6 6 SER H H 1 8.200 0.01 . 1 . . . . . . . . 5988 2 26 . 2 2 6 6 SER HA H 1 4.260 0.01 . 1 . . . . . . . . 5988 2 27 . 2 2 6 6 SER HB3 H 1 3.900 0.01 . 2 . . . . . . . . 5988 2 28 . 2 2 7 7 SER H H 1 8.160 0.01 . 1 . . . . . . . . 5988 2 29 . 2 2 7 7 SER HA H 1 4.330 0.01 . 1 . . . . . . . . 5988 2 30 . 2 2 7 7 SER HB3 H 1 3.910 0.01 . 1 . . . . . . . . 5988 2 31 . 2 2 7 7 SER HB2 H 1 3.910 0.01 . 1 . . . . . . . . 5988 2 32 . 2 2 8 8 LEU H H 1 8.170 0.01 . 1 . . . . . . . . 5988 2 33 . 2 2 8 8 LEU HA H 1 4.320 0.01 . 1 . . . . . . . . 5988 2 34 . 2 2 8 8 LEU HB3 H 1 1.700 0.01 . 1 . . . . . . . . 5988 2 35 . 2 2 8 8 LEU HB2 H 1 1.700 0.01 . 1 . . . . . . . . 5988 2 36 . 2 2 8 8 LEU HD11 H 1 0.750 0.01 . 2 . . . . . . . . 5988 2 37 . 2 2 8 8 LEU HD12 H 1 0.750 0.01 . 2 . . . . . . . . 5988 2 38 . 2 2 8 8 LEU HD13 H 1 0.750 0.01 . 2 . . . . . . . . 5988 2 39 . 2 2 8 8 LEU HD21 H 1 0.790 0.01 . 2 . . . . . . . . 5988 2 40 . 2 2 8 8 LEU HD22 H 1 0.790 0.01 . 2 . . . . . . . . 5988 2 41 . 2 2 8 8 LEU HD23 H 1 0.790 0.01 . 2 . . . . . . . . 5988 2 42 . 2 2 9 9 GLU H H 1 8.300 0.01 . 1 . . . . . . . . 5988 2 43 . 2 2 9 9 GLU HA H 1 4.280 0.01 . 1 . . . . . . . . 5988 2 44 . 2 2 9 9 GLU HB3 H 1 2.060 0.01 . 2 . . . . . . . . 5988 2 45 . 2 2 9 9 GLU HB2 H 1 1.940 0.01 . 2 . . . . . . . . 5988 2 46 . 2 2 9 9 GLU HG3 H 1 2.270 0.01 . 1 . . . . . . . . 5988 2 47 . 2 2 9 9 GLU HG2 H 1 2.270 0.01 . 1 . . . . . . . . 5988 2 48 . 2 2 10 10 PRO HA H 1 4.200 0.01 . 1 . . . . . . . . 5988 2 49 . 2 2 10 10 PRO HB3 H 1 2.260 0.01 . 2 . . . . . . . . 5988 2 50 . 2 2 10 10 PRO HB2 H 1 2.090 0.01 . 2 . . . . . . . . 5988 2 51 . 2 2 10 10 PRO HG3 H 1 1.860 0.01 . 1 . . . . . . . . 5988 2 52 . 2 2 10 10 PRO HG2 H 1 1.860 0.01 . 1 . . . . . . . . 5988 2 53 . 2 2 10 10 PRO HD3 H 1 3.450 0.01 . 2 . . . . . . . . 5988 2 54 . 2 2 11 11 TRP H H 1 7.840 0.01 . 1 . . . . . . . . 5988 2 55 . 2 2 11 11 TRP HA H 1 4.670 0.01 . 1 . . . . . . . . 5988 2 56 . 2 2 11 11 TRP HB3 H 1 3.270 0.01 . 1 . . . . . . . . 5988 2 57 . 2 2 11 11 TRP HB2 H 1 3.270 0.01 . 1 . . . . . . . . 5988 2 58 . 2 2 11 11 TRP HD1 H 1 7.500 0.01 . 1 . . . . . . . . 5988 2 59 . 2 2 11 11 TRP HE1 H 1 6.700 0.01 . 3 . . . . . . . . 5988 2 60 . 2 2 11 11 TRP HZ2 H 1 7.200 0.01 . 3 . . . . . . . . 5988 2 61 . 2 2 11 11 TRP HH2 H 1 10.900 0.01 . 1 . . . . . . . . 5988 2 62 . 2 2 11 11 TRP HZ3 H 1 7.620 0.01 . 3 . . . . . . . . 5988 2 63 . 2 2 12 12 ASP H H 1 7.920 0.01 . 1 . . . . . . . . 5988 2 64 . 2 2 12 12 ASP HA H 1 4.570 0.01 . 1 . . . . . . . . 5988 2 65 . 2 2 12 12 ASP HB3 H 1 2.590 0.01 . 2 . . . . . . . . 5988 2 66 . 2 2 12 12 ASP HB2 H 1 2.470 0.01 . 2 . . . . . . . . 5988 2 67 . 2 2 13 13 ASP H H 1 8.620 0.01 . 1 . . . . . . . . 5988 2 68 . 2 2 13 13 ASP HA H 1 4.680 0.01 . 1 . . . . . . . . 5988 2 69 . 2 2 13 13 ASP HB3 H 1 2.770 0.01 . 2 . . . . . . . . 5988 2 70 . 2 2 13 13 ASP HB2 H 1 2.640 0.01 . 2 . . . . . . . . 5988 2 stop_ save_