################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5091 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5091 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 2 2 LYS H H 1 8.030 . . 1 . . . . . . . . 5091 1 2 . 1 1 3 3 ASP H H 1 8.150 . . 1 . . . . . . . . 5091 1 3 . 1 1 3 3 ASP HA H 1 4.500 . . 1 . . . . . . . . 5091 1 4 . 1 1 3 3 ASP HB2 H 1 2.610 . . 2 . . . . . . . . 5091 1 5 . 1 1 3 3 ASP HB3 H 1 2.490 . . 2 . . . . . . . . 5091 1 6 . 1 1 4 4 VAL H H 1 7.590 . . 1 . . . . . . . . 5091 1 7 . 1 1 4 4 VAL HA H 1 3.860 . . 1 . . . . . . . . 5091 1 8 . 1 1 4 4 VAL HB H 1 1.660 . . 1 . . . . . . . . 5091 1 9 . 1 1 4 4 VAL HG11 H 1 0.710 . . 2 . . . . . . . . 5091 1 10 . 1 1 4 4 VAL HG12 H 1 0.710 . . 2 . . . . . . . . 5091 1 11 . 1 1 4 4 VAL HG13 H 1 0.710 . . 2 . . . . . . . . 5091 1 12 . 1 1 4 4 VAL HG21 H 1 0.410 . . 2 . . . . . . . . 5091 1 13 . 1 1 4 4 VAL HG22 H 1 0.410 . . 2 . . . . . . . . 5091 1 14 . 1 1 4 4 VAL HG23 H 1 0.410 . . 2 . . . . . . . . 5091 1 15 . 1 1 5 5 LYS H H 1 8.080 . . 1 . . . . . . . . 5091 1 16 . 1 1 5 5 LYS HA H 1 4.160 . . 1 . . . . . . . . 5091 1 17 . 1 1 5 5 LYS HB2 H 1 1.680 . . 2 . . . . . . . . 5091 1 18 . 1 1 5 5 LYS HG2 H 1 1.190 . . 2 . . . . . . . . 5091 1 19 . 1 1 6 6 TYR H H 1 8.140 . . 1 . . . . . . . . 5091 1 20 . 1 1 6 6 TYR HA H 1 5.750 . . 1 . . . . . . . . 5091 1 21 . 1 1 6 6 TYR HB2 H 1 2.910 . . 2 . . . . . . . . 5091 1 22 . 1 1 6 6 TYR HB3 H 1 2.700 . . 2 . . . . . . . . 5091 1 23 . 1 1 6 6 TYR HD2 H 1 6.930 . . 2 . . . . . . . . 5091 1 24 . 1 1 6 6 TYR HE1 H 1 6.660 . . 1 . . . . . . . . 5091 1 25 . 1 1 7 7 TYR H H 1 8.740 . . 1 . . . . . . . . 5091 1 26 . 1 1 7 7 TYR HA H 1 5.240 . . 1 . . . . . . . . 5091 1 27 . 1 1 7 7 TYR HB2 H 1 3.240 . . 2 . . . . . . . . 5091 1 28 . 1 1 7 7 TYR HB3 H 1 2.550 . . 2 . . . . . . . . 5091 1 29 . 1 1 7 7 TYR HD2 H 1 6.990 . . 2 . . . . . . . . 5091 1 30 . 1 1 7 7 TYR HE1 H 1 6.640 . . 1 . . . . . . . . 5091 1 31 . 1 1 8 8 THR H H 1 9.200 . . 1 . . . . . . . . 5091 1 32 . 1 1 8 8 THR HA H 1 4.510 . . 1 . . . . . . . . 5091 1 33 . 1 1 8 8 THR HG21 H 1 1.260 . . 1 . . . . . . . . 5091 1 34 . 1 1 8 8 THR HG22 H 1 1.260 . . 1 . . . . . . . . 5091 1 35 . 1 1 8 8 THR HG23 H 1 1.260 . . 1 . . . . . . . . 5091 1 36 . 1 1 9 9 LEU H H 1 9.760 . . 1 . . . . . . . . 5091 1 37 . 1 1 9 9 LEU HA H 1 4.120 . . 1 . . . . . . . . 5091 1 38 . 1 1 9 9 LEU HB2 H 1 1.620 . . 2 . . . . . . . . 5091 1 39 . 1 1 9 9 LEU HB3 H 1 1.790 . . 2 . . . . . . . . 5091 1 40 . 1 1 9 9 LEU HG H 1 1.240 . . 1 . . . . . . . . 5091 1 41 . 1 1 9 9 LEU HD11 H 1 1.100 . . 2 . . . . . . . . 5091 1 42 . 1 1 9 9 LEU HD12 H 1 1.100 . . 2 . . . . . . . . 5091 1 43 . 1 1 9 9 LEU HD13 H 1 1.100 . . 2 . . . . . . . . 5091 1 44 . 1 1 9 9 LEU HD21 H 1 1.050 . . 2 . . . . . . . . 5091 1 45 . 1 1 9 9 LEU HD22 H 1 1.050 . . 2 . . . . . . . . 5091 1 46 . 1 1 9 9 LEU HD23 H 1 1.050 . . 2 . . . . . . . . 5091 1 47 . 1 1 10 10 GLU H H 1 8.470 . . 1 . . . . . . . . 5091 1 48 . 1 1 10 10 GLU HA H 1 4.010 . . 1 . . . . . . . . 5091 1 49 . 1 1 10 10 GLU HB2 H 1 2.320 . . 2 . . . . . . . . 5091 1 50 . 1 1 10 10 GLU HB3 H 1 2.060 . . 2 . . . . . . . . 5091 1 51 . 1 1 10 10 GLU HG2 H 1 2.700 . . 2 . . . . . . . . 5091 1 52 . 1 1 10 10 GLU HG3 H 1 2.530 . . 2 . . . . . . . . 5091 1 53 . 1 1 11 11 GLU H H 1 7.700 . . 1 . . . . . . . . 5091 1 54 . 1 1 11 11 GLU HA H 1 4.140 . . 1 . . . . . . . . 5091 1 55 . 1 1 11 11 GLU HB2 H 1 2.370 . . 2 . . . . . . . . 5091 1 56 . 1 1 11 11 GLU HB3 H 1 2.220 . . 2 . . . . . . . . 5091 1 57 . 1 1 11 11 GLU HG2 H 1 2.530 . . 2 . . . . . . . . 5091 1 58 . 1 1 11 11 GLU HG3 H 1 2.770 . . 2 . . . . . . . . 5091 1 59 . 1 1 12 12 ILE H H 1 8.530 . . 1 . . . . . . . . 5091 1 60 . 1 1 12 12 ILE HA H 1 3.780 . . 1 . . . . . . . . 5091 1 61 . 1 1 12 12 ILE HB H 1 2.030 . . 1 . . . . . . . . 5091 1 62 . 1 1 12 12 ILE HG12 H 1 2.040 . . 1 . . . . . . . . 5091 1 63 . 1 1 12 12 ILE HG13 H 1 1.710 . . 2 . . . . . . . . 5091 1 64 . 1 1 12 12 ILE HG21 H 1 0.970 . . 1 . . . . . . . . 5091 1 65 . 1 1 12 12 ILE HG22 H 1 0.970 . . 1 . . . . . . . . 5091 1 66 . 1 1 12 12 ILE HG23 H 1 0.970 . . 1 . . . . . . . . 5091 1 67 . 1 1 12 12 ILE HD11 H 1 0.690 . . 1 . . . . . . . . 5091 1 68 . 1 1 12 12 ILE HD12 H 1 0.690 . . 1 . . . . . . . . 5091 1 69 . 1 1 12 12 ILE HD13 H 1 0.690 . . 1 . . . . . . . . 5091 1 70 . 1 1 13 13 GLN H H 1 8.220 . . 1 . . . . . . . . 5091 1 71 . 1 1 13 13 GLN HA H 1 4.400 . . 1 . . . . . . . . 5091 1 72 . 1 1 13 13 GLN HB2 H 1 2.270 . . 2 . . . . . . . . 5091 1 73 . 1 1 13 13 GLN HB3 H 1 2.080 . . 2 . . . . . . . . 5091 1 74 . 1 1 13 13 GLN HG2 H 1 2.680 . . 2 . . . . . . . . 5091 1 75 . 1 1 13 13 GLN HG3 H 1 2.470 . . 2 . . . . . . . . 5091 1 76 . 1 1 14 14 LYS H H 1 7.330 . . 1 . . . . . . . . 5091 1 77 . 1 1 14 14 LYS HA H 1 4.120 . . 1 . . . . . . . . 5091 1 78 . 1 1 14 14 LYS HB2 H 1 1.640 . . 2 . . . . . . . . 5091 1 79 . 1 1 15 15 HIS H H 1 7.740 . . 1 . . . . . . . . 5091 1 80 . 1 1 15 15 HIS HA H 1 4.150 . . 1 . . . . . . . . 5091 1 81 . 1 1 15 15 HIS HB2 H 1 2.490 . . 2 . . . . . . . . 5091 1 82 . 1 1 15 15 HIS HB3 H 1 2.170 . . 2 . . . . . . . . 5091 1 83 . 1 1 15 15 HIS HD2 H 1 6.870 . . 2 . . . . . . . . 5091 1 84 . 1 1 16 16 LYS H H 1 7.460 . . 1 . . . . . . . . 5091 1 85 . 1 1 16 16 LYS HA H 1 4.880 . . 1 . . . . . . . . 5091 1 86 . 1 1 16 16 LYS HB2 H 1 1.830 . . 2 . . . . . . . . 5091 1 87 . 1 1 16 16 LYS HB3 H 1 1.400 . . 2 . . . . . . . . 5091 1 88 . 1 1 16 16 LYS HD2 H 1 1.600 . . 2 . . . . . . . . 5091 1 89 . 1 1 16 16 LYS HG2 H 1 1.340 . . 2 . . . . . . . . 5091 1 90 . 1 1 16 16 LYS HE2 H 1 3.180 . . 2 . . . . . . . . 5091 1 91 . 1 1 17 17 ASP H H 1 8.090 . . 1 . . . . . . . . 5091 1 92 . 1 1 17 17 ASP HA H 1 4.930 . . 1 . . . . . . . . 5091 1 93 . 1 1 17 17 ASP HB2 H 1 3.100 . . 2 . . . . . . . . 5091 1 94 . 1 1 17 17 ASP HB3 H 1 2.640 . . 2 . . . . . . . . 5091 1 95 . 1 1 18 18 SER H H 1 7.310 . . 1 . . . . . . . . 5091 1 96 . 1 1 19 19 LYS H H 1 8.030 . . 1 . . . . . . . . 5091 1 97 . 1 1 19 19 LYS HA H 1 4.220 . . 1 . . . . . . . . 5091 1 98 . 1 1 19 19 LYS HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 99 . 1 1 19 19 LYS HG2 H 1 1.410 . . 2 . . . . . . . . 5091 1 100 . 1 1 20 20 SER H H 1 7.430 . . 1 . . . . . . . . 5091 1 101 . 1 1 20 20 SER HA H 1 5.000 . . 1 . . . . . . . . 5091 1 102 . 1 1 20 20 SER HB2 H 1 3.890 . . 2 . . . . . . . . 5091 1 103 . 1 1 20 20 SER HB3 H 1 3.810 . . 2 . . . . . . . . 5091 1 104 . 1 1 21 21 THR H H 1 8.790 . . 1 . . . . . . . . 5091 1 105 . 1 1 21 21 THR HA H 1 4.510 . . 1 . . . . . . . . 5091 1 106 . 1 1 21 21 THR HB H 1 3.650 . . 1 . . . . . . . . 5091 1 107 . 1 1 21 21 THR HG21 H 1 0.980 . . 1 . . . . . . . . 5091 1 108 . 1 1 21 21 THR HG22 H 1 0.980 . . 1 . . . . . . . . 5091 1 109 . 1 1 21 21 THR HG23 H 1 0.980 . . 1 . . . . . . . . 5091 1 110 . 1 1 22 22 TRP H H 1 8.790 . . 1 . . . . . . . . 5091 1 111 . 1 1 22 22 TRP HA H 1 6.510 . . 1 . . . . . . . . 5091 1 112 . 1 1 22 22 TRP HB2 H 1 3.240 . . 2 . . . . . . . . 5091 1 113 . 1 1 22 22 TRP HB3 H 1 3.020 . . 2 . . . . . . . . 5091 1 114 . 1 1 22 22 TRP HE3 H 1 6.800 . . 1 . . . . . . . . 5091 1 115 . 1 1 22 22 TRP HZ3 H 1 5.940 . . 1 . . . . . . . . 5091 1 116 . 1 1 22 22 TRP HH2 H 1 6.510 . . 1 . . . . . . . . 5091 1 117 . 1 1 22 22 TRP HZ2 H 1 6.780 . . 1 . . . . . . . . 5091 1 118 . 1 1 22 22 TRP HE1 H 1 8.930 . . 1 . . . . . . . . 5091 1 119 . 1 1 23 23 VAL H H 1 9.030 . . 1 . . . . . . . . 5091 1 120 . 1 1 23 23 VAL HA H 1 5.130 . . 1 . . . . . . . . 5091 1 121 . 1 1 23 23 VAL HB H 1 2.300 . . 1 . . . . . . . . 5091 1 122 . 1 1 23 23 VAL HG11 H 1 1.150 . . 1 . . . . . . . . 5091 1 123 . 1 1 23 23 VAL HG12 H 1 1.150 . . 1 . . . . . . . . 5091 1 124 . 1 1 23 23 VAL HG13 H 1 1.150 . . 1 . . . . . . . . 5091 1 125 . 1 1 23 23 VAL HG21 H 1 1.060 . . 1 . . . . . . . . 5091 1 126 . 1 1 23 23 VAL HG22 H 1 1.060 . . 1 . . . . . . . . 5091 1 127 . 1 1 23 23 VAL HG23 H 1 1.060 . . 1 . . . . . . . . 5091 1 128 . 1 1 24 24 ILE H H 1 8.510 . . 1 . . . . . . . . 5091 1 129 . 1 1 24 24 ILE HA H 1 5.420 . . 1 . . . . . . . . 5091 1 130 . 1 1 24 24 ILE HB H 1 1.830 . . 1 . . . . . . . . 5091 1 131 . 1 1 24 24 ILE HG21 H 1 0.900 . . 1 . . . . . . . . 5091 1 132 . 1 1 24 24 ILE HG22 H 1 0.900 . . 1 . . . . . . . . 5091 1 133 . 1 1 24 24 ILE HG23 H 1 0.900 . . 1 . . . . . . . . 5091 1 134 . 1 1 25 25 LEU H H 1 9.010 . . 1 . . . . . . . . 5091 1 135 . 1 1 25 25 LEU HA H 1 4.940 . . 1 . . . . . . . . 5091 1 136 . 1 1 25 25 LEU HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 137 . 1 1 25 25 LEU HB3 H 1 1.250 . . 2 . . . . . . . . 5091 1 138 . 1 1 25 25 LEU HG H 1 0.780 . . 1 . . . . . . . . 5091 1 139 . 1 1 25 25 LEU HD11 H 1 0.610 . . 2 . . . . . . . . 5091 1 140 . 1 1 25 25 LEU HD12 H 1 0.610 . . 2 . . . . . . . . 5091 1 141 . 1 1 25 25 LEU HD13 H 1 0.610 . . 2 . . . . . . . . 5091 1 142 . 1 1 25 25 LEU HD21 H 1 -0.280 . . 2 . . . . . . . . 5091 1 143 . 1 1 25 25 LEU HD22 H 1 -0.280 . . 2 . . . . . . . . 5091 1 144 . 1 1 25 25 LEU HD23 H 1 -0.280 . . 2 . . . . . . . . 5091 1 145 . 1 1 26 26 HIS H H 1 9.500 . . 1 . . . . . . . . 5091 1 146 . 1 1 26 26 HIS HA H 1 4.100 . . 1 . . . . . . . . 5091 1 147 . 1 1 26 26 HIS HB2 H 1 3.300 . . 2 . . . . . . . . 5091 1 148 . 1 1 27 27 HIS H H 1 8.830 . . 1 . . . . . . . . 5091 1 149 . 1 1 27 27 HIS HA H 1 4.030 . . 1 . . . . . . . . 5091 1 150 . 1 1 27 27 HIS HB2 H 1 3.820 . . 2 . . . . . . . . 5091 1 151 . 1 1 27 27 HIS HB3 H 1 3.400 . . 2 . . . . . . . . 5091 1 152 . 1 1 27 27 HIS HD2 H 1 7.070 . . 1 . . . . . . . . 5091 1 153 . 1 1 28 28 LYS H H 1 8.360 . . 1 . . . . . . . . 5091 1 154 . 1 1 28 28 LYS HA H 1 4.970 . . 1 . . . . . . . . 5091 1 155 . 1 1 28 28 LYS HB2 H 1 2.400 . . 2 . . . . . . . . 5091 1 156 . 1 1 28 28 LYS HG2 H 1 1.600 . . 2 . . . . . . . . 5091 1 157 . 1 1 28 28 LYS HD2 H 1 1.720 . . 2 . . . . . . . . 5091 1 158 . 1 1 28 28 LYS HE2 H 1 3.160 . . 2 . . . . . . . . 5091 1 159 . 1 1 29 29 VAL H H 1 8.570 . . 1 . . . . . . . . 5091 1 160 . 1 1 29 29 VAL HA H 1 4.430 . . 1 . . . . . . . . 5091 1 161 . 1 1 29 29 VAL HB H 1 1.300 . . 1 . . . . . . . . 5091 1 162 . 1 1 29 29 VAL HG11 H 1 0.800 . . 1 . . . . . . . . 5091 1 163 . 1 1 29 29 VAL HG12 H 1 0.800 . . 1 . . . . . . . . 5091 1 164 . 1 1 29 29 VAL HG13 H 1 0.800 . . 1 . . . . . . . . 5091 1 165 . 1 1 29 29 VAL HG21 H 1 0.290 . . 1 . . . . . . . . 5091 1 166 . 1 1 29 29 VAL HG22 H 1 0.290 . . 1 . . . . . . . . 5091 1 167 . 1 1 29 29 VAL HG23 H 1 0.290 . . 1 . . . . . . . . 5091 1 168 . 1 1 30 30 TYR H H 1 9.350 . . 1 . . . . . . . . 5091 1 169 . 1 1 30 30 TYR HA H 1 4.880 . . 1 . . . . . . . . 5091 1 170 . 1 1 30 30 TYR HB2 H 1 3.010 . . 2 . . . . . . . . 5091 1 171 . 1 1 30 30 TYR HB3 H 1 2.530 . . 2 . . . . . . . . 5091 1 172 . 1 1 30 30 TYR HD1 H 1 7.220 . . 1 . . . . . . . . 5091 1 173 . 1 1 30 30 TYR HE1 H 1 6.910 . . 1 . . . . . . . . 5091 1 174 . 1 1 31 31 ASP H H 1 8.560 . . 1 . . . . . . . . 5091 1 175 . 1 1 31 31 ASP HA H 1 5.230 . . 1 . . . . . . . . 5091 1 176 . 1 1 31 31 ASP HB2 H 1 3.050 . . 2 . . . . . . . . 5091 1 177 . 1 1 32 32 LEU H H 1 8.560 . . 1 . . . . . . . . 5091 1 178 . 1 1 32 32 LEU HA H 1 4.370 . . 1 . . . . . . . . 5091 1 179 . 1 1 32 32 LEU HB2 H 1 1.960 . . 2 . . . . . . . . 5091 1 180 . 1 1 32 32 LEU HB3 H 1 1.710 . . 2 . . . . . . . . 5091 1 181 . 1 1 32 32 LEU HG H 1 1.340 . . 1 . . . . . . . . 5091 1 182 . 1 1 32 32 LEU HD11 H 1 0.840 . . 2 . . . . . . . . 5091 1 183 . 1 1 32 32 LEU HD12 H 1 0.840 . . 2 . . . . . . . . 5091 1 184 . 1 1 32 32 LEU HD13 H 1 0.840 . . 2 . . . . . . . . 5091 1 185 . 1 1 32 32 LEU HD21 H 1 0.650 . . 2 . . . . . . . . 5091 1 186 . 1 1 32 32 LEU HD22 H 1 0.650 . . 2 . . . . . . . . 5091 1 187 . 1 1 32 32 LEU HD23 H 1 0.650 . . 2 . . . . . . . . 5091 1 188 . 1 1 33 33 THR H H 1 8.700 . . 1 . . . . . . . . 5091 1 189 . 1 1 33 33 THR HA H 1 3.590 . . 1 . . . . . . . . 5091 1 190 . 1 1 33 33 THR HB H 1 4.290 . . 1 . . . . . . . . 5091 1 191 . 1 1 33 33 THR HG21 H 1 1.300 . . 1 . . . . . . . . 5091 1 192 . 1 1 33 33 THR HG22 H 1 1.300 . . 1 . . . . . . . . 5091 1 193 . 1 1 33 33 THR HG23 H 1 1.300 . . 1 . . . . . . . . 5091 1 194 . 1 1 34 34 LYS H H 1 9.070 . . 1 . . . . . . . . 5091 1 195 . 1 1 34 34 LYS HA H 1 4.280 . . 1 . . . . . . . . 5091 1 196 . 1 1 34 34 LYS HB2 H 1 2.100 . . 2 . . . . . . . . 5091 1 197 . 1 1 34 34 LYS HB3 H 1 1.900 . . 2 . . . . . . . . 5091 1 198 . 1 1 34 34 LYS HG2 H 1 1.610 . . 2 . . . . . . . . 5091 1 199 . 1 1 34 34 LYS HD2 H 1 1.310 . . 2 . . . . . . . . 5091 1 200 . 1 1 35 35 PHE H H 1 7.680 . . 1 . . . . . . . . 5091 1 201 . 1 1 35 35 PHE HA H 1 4.390 . . 1 . . . . . . . . 5091 1 202 . 1 1 35 35 PHE HB2 H 1 2.460 . . 2 . . . . . . . . 5091 1 203 . 1 1 35 35 PHE HB3 H 1 2.090 . . 2 . . . . . . . . 5091 1 204 . 1 1 35 35 PHE HD2 H 1 7.130 . . 1 . . . . . . . . 5091 1 205 . 1 1 35 35 PHE HZ H 1 6.580 . . 1 . . . . . . . . 5091 1 206 . 1 1 35 35 PHE HE2 H 1 6.290 . . 1 . . . . . . . . 5091 1 207 . 1 1 36 36 LEU H H 1 7.110 . . 1 . . . . . . . . 5091 1 208 . 1 1 36 36 LEU HA H 1 3.050 . . 1 . . . . . . . . 5091 1 209 . 1 1 36 36 LEU HB2 H 1 1.880 . . 2 . . . . . . . . 5091 1 210 . 1 1 36 36 LEU HB3 H 1 1.670 . . 2 . . . . . . . . 5091 1 211 . 1 1 36 36 LEU HG H 1 1.180 . . 1 . . . . . . . . 5091 1 212 . 1 1 36 36 LEU HD11 H 1 0.870 . . 2 . . . . . . . . 5091 1 213 . 1 1 36 36 LEU HD12 H 1 0.870 . . 2 . . . . . . . . 5091 1 214 . 1 1 36 36 LEU HD13 H 1 0.870 . . 2 . . . . . . . . 5091 1 215 . 1 1 36 36 LEU HD21 H 1 0.600 . . 2 . . . . . . . . 5091 1 216 . 1 1 36 36 LEU HD22 H 1 0.600 . . 2 . . . . . . . . 5091 1 217 . 1 1 36 36 LEU HD23 H 1 0.600 . . 2 . . . . . . . . 5091 1 218 . 1 1 37 37 GLU H H 1 7.620 . . 1 . . . . . . . . 5091 1 219 . 1 1 37 37 GLU HA H 1 3.830 . . 1 . . . . . . . . 5091 1 220 . 1 1 37 37 GLU HB2 H 1 1.920 . . 2 . . . . . . . . 5091 1 221 . 1 1 37 37 GLU HB3 H 1 1.820 . . 2 . . . . . . . . 5091 1 222 . 1 1 37 37 GLU HG2 H 1 2.110 . . 2 . . . . . . . . 5091 1 223 . 1 1 38 38 GLU H H 1 7.030 . . 1 . . . . . . . . 5091 1 224 . 1 1 38 38 GLU HA H 1 4.030 . . 1 . . . . . . . . 5091 1 225 . 1 1 38 38 GLU HB2 H 1 1.830 . . 2 . . . . . . . . 5091 1 226 . 1 1 38 38 GLU HB3 H 1 1.610 . . 2 . . . . . . . . 5091 1 227 . 1 1 38 38 GLU HG2 H 1 2.110 . . 2 . . . . . . . . 5091 1 228 . 1 1 38 38 GLU HG3 H 1 2.060 . . 2 . . . . . . . . 5091 1 229 . 1 1 39 39 HIS H H 1 6.070 . . 1 . . . . . . . . 5091 1 230 . 1 1 39 39 HIS HA H 1 2.480 . . 1 . . . . . . . . 5091 1 231 . 1 1 39 39 HIS HB2 H 1 0.880 . . 2 . . . . . . . . 5091 1 232 . 1 1 39 39 HIS HB3 H 1 0.460 . . 2 . . . . . . . . 5091 1 233 . 1 1 39 39 HIS HD1 H 1 9.470 . . 1 . . . . . . . . 5091 1 234 . 1 1 39 39 HIS HD2 H 1 1.470 . . 1 . . . . . . . . 5091 1 235 . 1 1 39 39 HIS HE1 H 1 1.240 . . 1 . . . . . . . . 5091 1 236 . 1 1 41 41 GLY H H 1 1.100 . . 1 . . . . . . . . 5091 1 237 . 1 1 41 41 GLY HA2 H 1 3.960 . . 2 . . . . . . . . 5091 1 238 . 1 1 41 41 GLY HA3 H 1 3.390 . . 2 . . . . . . . . 5091 1 239 . 1 1 42 42 GLY H H 1 6.150 . . 1 . . . . . . . . 5091 1 240 . 1 1 42 42 GLY HA2 H 1 4.000 . . 2 . . . . . . . . 5091 1 241 . 1 1 42 42 GLY HA3 H 1 3.410 . . 2 . . . . . . . . 5091 1 242 . 1 1 43 43 GLU H H 1 8.200 . . 1 . . . . . . . . 5091 1 243 . 1 1 43 43 GLU HA H 1 3.580 . . 1 . . . . . . . . 5091 1 244 . 1 1 43 43 GLU HB2 H 1 1.700 . . 2 . . . . . . . . 5091 1 245 . 1 1 43 43 GLU HG2 H 1 1.930 . . 2 . . . . . . . . 5091 1 246 . 1 1 44 44 GLU H H 1 8.390 . . 1 . . . . . . . . 5091 1 247 . 1 1 44 44 GLU HA H 1 3.720 . . 1 . . . . . . . . 5091 1 248 . 1 1 44 44 GLU HB2 H 1 2.040 . . 2 . . . . . . . . 5091 1 249 . 1 1 44 44 GLU HG2 H 1 2.380 . . 2 . . . . . . . . 5091 1 250 . 1 1 44 44 GLU HG3 H 1 2.320 . . 2 . . . . . . . . 5091 1 251 . 1 1 45 45 VAL H H 1 8.260 . . 1 . . . . . . . . 5091 1 252 . 1 1 45 45 VAL HA H 1 4.200 . . 1 . . . . . . . . 5091 1 253 . 1 1 45 45 VAL HB H 1 2.620 . . 1 . . . . . . . . 5091 1 254 . 1 1 45 45 VAL HG11 H 1 1.090 . . 2 . . . . . . . . 5091 1 255 . 1 1 45 45 VAL HG12 H 1 1.090 . . 2 . . . . . . . . 5091 1 256 . 1 1 45 45 VAL HG13 H 1 1.090 . . 2 . . . . . . . . 5091 1 257 . 1 1 45 45 VAL HG21 H 1 1.010 . . 2 . . . . . . . . 5091 1 258 . 1 1 45 45 VAL HG22 H 1 1.010 . . 2 . . . . . . . . 5091 1 259 . 1 1 45 45 VAL HG23 H 1 1.010 . . 2 . . . . . . . . 5091 1 260 . 1 1 46 46 LEU H H 1 6.010 . . 1 . . . . . . . . 5091 1 261 . 1 1 46 46 LEU HA H 1 3.910 . . 1 . . . . . . . . 5091 1 262 . 1 1 46 46 LEU HB2 H 1 1.480 . . 2 . . . . . . . . 5091 1 263 . 1 1 46 46 LEU HB3 H 1 0.640 . . 2 . . . . . . . . 5091 1 264 . 1 1 46 46 LEU HG H 1 0.250 . . 1 . . . . . . . . 5091 1 265 . 1 1 46 46 LEU HD11 H 1 -0.670 . . 1 . . . . . . . . 5091 1 266 . 1 1 46 46 LEU HD12 H 1 -0.670 . . 1 . . . . . . . . 5091 1 267 . 1 1 46 46 LEU HD13 H 1 -0.670 . . 1 . . . . . . . . 5091 1 268 . 1 1 47 47 ARG H H 1 8.010 . . 1 . . . . . . . . 5091 1 269 . 1 1 47 47 ARG HA H 1 3.790 . . 1 . . . . . . . . 5091 1 270 . 1 1 47 47 ARG HB2 H 1 1.800 . . 2 . . . . . . . . 5091 1 271 . 1 1 47 47 ARG HB3 H 1 1.470 . . 2 . . . . . . . . 5091 1 272 . 1 1 47 47 ARG HD2 H 1 3.070 . . 2 . . . . . . . . 5091 1 273 . 1 1 48 48 GLU H H 1 8.060 . . 1 . . . . . . . . 5091 1 274 . 1 1 48 48 GLU HA H 1 4.120 . . 1 . . . . . . . . 5091 1 275 . 1 1 48 48 GLU HB2 H 1 2.200 . . 2 . . . . . . . . 5091 1 276 . 1 1 48 48 GLU HB3 H 1 1.770 . . 2 . . . . . . . . 5091 1 277 . 1 1 48 48 GLU HG2 H 1 2.520 . . 2 . . . . . . . . 5091 1 278 . 1 1 49 49 GLN H H 1 7.170 . . 1 . . . . . . . . 5091 1 279 . 1 1 49 49 GLN HA H 1 4.620 . . 1 . . . . . . . . 5091 1 280 . 1 1 49 49 GLN HB2 H 1 2.030 . . 2 . . . . . . . . 5091 1 281 . 1 1 49 49 GLN HB3 H 1 1.710 . . 2 . . . . . . . . 5091 1 282 . 1 1 49 49 GLN HG2 H 1 3.110 . . 2 . . . . . . . . 5091 1 283 . 1 1 49 49 GLN HG3 H 1 2.760 . . 2 . . . . . . . . 5091 1 284 . 1 1 50 50 ALA H H 1 7.240 . . 1 . . . . . . . . 5091 1 285 . 1 1 50 50 ALA HA H 1 4.280 . . 1 . . . . . . . . 5091 1 286 . 1 1 50 50 ALA HB1 H 1 1.700 . . 1 . . . . . . . . 5091 1 287 . 1 1 50 50 ALA HB2 H 1 1.700 . . 1 . . . . . . . . 5091 1 288 . 1 1 50 50 ALA HB3 H 1 1.700 . . 1 . . . . . . . . 5091 1 289 . 1 1 51 51 GLY H H 1 9.660 . . 1 . . . . . . . . 5091 1 290 . 1 1 51 51 GLY HA2 H 1 4.030 . . 2 . . . . . . . . 5091 1 291 . 1 1 51 51 GLY HA3 H 1 3.820 . . 2 . . . . . . . . 5091 1 292 . 1 1 52 52 GLY H H 1 7.730 . . 1 . . . . . . . . 5091 1 293 . 1 1 52 52 GLY HA2 H 1 4.450 . . 2 . . . . . . . . 5091 1 294 . 1 1 52 52 GLY HA3 H 1 3.950 . . 2 . . . . . . . . 5091 1 295 . 1 1 53 53 ASP H H 1 8.590 . . 1 . . . . . . . . 5091 1 296 . 1 1 53 53 ASP HA H 1 5.230 . . 1 . . . . . . . . 5091 1 297 . 1 1 53 53 ASP HB2 H 1 3.030 . . 2 . . . . . . . . 5091 1 298 . 1 1 53 53 ASP HB3 H 1 2.510 . . 2 . . . . . . . . 5091 1 299 . 1 1 54 54 ALA H H 1 9.210 . . 1 . . . . . . . . 5091 1 300 . 1 1 54 54 ALA HA H 1 5.240 . . 1 . . . . . . . . 5091 1 301 . 1 1 54 54 ALA HB1 H 1 1.860 . . 1 . . . . . . . . 5091 1 302 . 1 1 54 54 ALA HB2 H 1 1.860 . . 1 . . . . . . . . 5091 1 303 . 1 1 54 54 ALA HB3 H 1 1.860 . . 1 . . . . . . . . 5091 1 304 . 1 1 55 55 THR H H 1 8.340 . . 1 . . . . . . . . 5091 1 305 . 1 1 55 55 THR HA H 1 3.390 . . 1 . . . . . . . . 5091 1 306 . 1 1 55 55 THR HB H 1 4.110 . . 1 . . . . . . . . 5091 1 307 . 1 1 55 55 THR HG21 H 1 0.570 . . 1 . . . . . . . . 5091 1 308 . 1 1 55 55 THR HG22 H 1 0.570 . . 1 . . . . . . . . 5091 1 309 . 1 1 55 55 THR HG23 H 1 0.570 . . 1 . . . . . . . . 5091 1 310 . 1 1 56 56 GLU H H 1 8.800 . . 1 . . . . . . . . 5091 1 311 . 1 1 56 56 GLU HA H 1 3.930 . . 1 . . . . . . . . 5091 1 312 . 1 1 56 56 GLU HB3 H 1 2.020 . . 2 . . . . . . . . 5091 1 313 . 1 1 56 56 GLU HB2 H 1 2.310 . . 2 . . . . . . . . 5091 1 314 . 1 1 56 56 GLU HG2 H 1 3.040 . . 2 . . . . . . . . 5091 1 315 . 1 1 56 56 GLU HG3 H 1 2.840 . . 2 . . . . . . . . 5091 1 316 . 1 1 57 57 ASN H H 1 8.010 . . 1 . . . . . . . . 5091 1 317 . 1 1 57 57 ASN HA H 1 4.530 . . 1 . . . . . . . . 5091 1 318 . 1 1 58 58 PHE H H 1 8.830 . . 1 . . . . . . . . 5091 1 319 . 1 1 58 58 PHE HA H 1 3.240 . . 1 . . . . . . . . 5091 1 320 . 1 1 58 58 PHE HB3 H 1 2.930 . . 2 . . . . . . . . 5091 1 321 . 1 1 58 58 PHE HB2 H 1 3.110 . . 2 . . . . . . . . 5091 1 322 . 1 1 58 58 PHE HD1 H 1 6.150 . . 1 . . . . . . . . 5091 1 323 . 1 1 58 58 PHE HE1 H 1 5.450 . . 1 . . . . . . . . 5091 1 324 . 1 1 58 58 PHE HZ H 1 5.830 . . 1 . . . . . . . . 5091 1 325 . 1 1 59 59 GLU H H 1 8.480 . . 1 . . . . . . . . 5091 1 326 . 1 1 59 59 GLU HA H 1 3.710 . . 1 . . . . . . . . 5091 1 327 . 1 1 59 59 GLU HB2 H 1 2.580 . . 2 . . . . . . . . 5091 1 328 . 1 1 59 59 GLU HB3 H 1 1.980 . . 2 . . . . . . . . 5091 1 329 . 1 1 60 60 ASP H H 1 7.810 . . 1 . . . . . . . . 5091 1 330 . 1 1 60 60 ASP HA H 1 4.280 . . 1 . . . . . . . . 5091 1 331 . 1 1 60 60 ASP HB2 H 1 2.790 . . 2 . . . . . . . . 5091 1 332 . 1 1 60 60 ASP HB3 H 1 2.620 . . 2 . . . . . . . . 5091 1 333 . 1 1 61 61 VAL H H 1 6.650 . . 1 . . . . . . . . 5091 1 334 . 1 1 61 61 VAL HA H 1 3.240 . . 1 . . . . . . . . 5091 1 335 . 1 1 61 61 VAL HB H 1 0.660 . . 1 . . . . . . . . 5091 1 336 . 1 1 61 61 VAL HG11 H 1 0.280 . . 1 . . . . . . . . 5091 1 337 . 1 1 61 61 VAL HG12 H 1 0.280 . . 1 . . . . . . . . 5091 1 338 . 1 1 61 61 VAL HG13 H 1 0.280 . . 1 . . . . . . . . 5091 1 339 . 1 1 61 61 VAL HG21 H 1 -1.280 . . 1 . . . . . . . . 5091 1 340 . 1 1 61 61 VAL HG22 H 1 -1.280 . . 1 . . . . . . . . 5091 1 341 . 1 1 61 61 VAL HG23 H 1 -1.280 . . 1 . . . . . . . . 5091 1 342 . 1 1 62 62 GLY H H 1 6.480 . . 1 . . . . . . . . 5091 1 343 . 1 1 62 62 GLY HA2 H 1 3.720 . . 2 . . . . . . . . 5091 1 344 . 1 1 62 62 GLY HA3 H 1 3.400 . . 2 . . . . . . . . 5091 1 345 . 1 1 63 63 HIS H H 1 6.810 . . 1 . . . . . . . . 5091 1 346 . 1 1 63 63 HIS HA H 1 2.810 . . 1 . . . . . . . . 5091 1 347 . 1 1 63 63 HIS HB2 H 1 1.150 . . 2 . . . . . . . . 5091 1 348 . 1 1 63 63 HIS HB3 H 1 0.720 . . 2 . . . . . . . . 5091 1 349 . 1 1 63 63 HIS HD2 H 1 0.720 . . 1 . . . . . . . . 5091 1 350 . 1 1 63 63 HIS HE1 H 1 1.000 . . 1 . . . . . . . . 5091 1 351 . 1 1 64 64 SER H H 1 8.840 . . 1 . . . . . . . . 5091 1 352 . 1 1 64 64 SER HA H 1 4.200 . . 1 . . . . . . . . 5091 1 353 . 1 1 64 64 SER HB2 H 1 4.070 . . 1 . . . . . . . . 5091 1 354 . 1 1 64 64 SER HB3 H 1 4.070 . . 1 . . . . . . . . 5091 1 355 . 1 1 65 65 THR H H 1 8.330 . . 1 . . . . . . . . 5091 1 356 . 1 1 66 66 ASP H H 1 8.350 . . 1 . . . . . . . . 5091 1 357 . 1 1 66 66 ASP HA H 1 4.200 . . 1 . . . . . . . . 5091 1 358 . 1 1 66 66 ASP HB2 H 1 2.770 . . 1 . . . . . . . . 5091 1 359 . 1 1 67 67 VAL H H 1 7.620 . . 1 . . . . . . . . 5091 1 360 . 1 1 67 67 VAL HA H 1 3.970 . . 1 . . . . . . . . 5091 1 361 . 1 1 67 67 VAL HB H 1 1.860 . . 1 . . . . . . . . 5091 1 362 . 1 1 67 67 VAL HG11 H 1 0.950 . . 2 . . . . . . . . 5091 1 363 . 1 1 67 67 VAL HG12 H 1 0.950 . . 2 . . . . . . . . 5091 1 364 . 1 1 67 67 VAL HG13 H 1 0.950 . . 2 . . . . . . . . 5091 1 365 . 1 1 67 67 VAL HG21 H 1 0.280 . . 2 . . . . . . . . 5091 1 366 . 1 1 67 67 VAL HG22 H 1 0.280 . . 2 . . . . . . . . 5091 1 367 . 1 1 67 67 VAL HG23 H 1 0.280 . . 2 . . . . . . . . 5091 1 368 . 1 1 68 68 ARG H H 1 7.790 . . 1 . . . . . . . . 5091 1 369 . 1 1 68 68 ARG HA H 1 3.890 . . 1 . . . . . . . . 5091 1 370 . 1 1 68 68 ARG HB2 H 1 1.920 . . 1 . . . . . . . . 5091 1 371 . 1 1 68 68 ARG HB3 H 1 1.920 . . 1 . . . . . . . . 5091 1 372 . 1 1 68 68 ARG HD2 H 1 1.560 . . 2 . . . . . . . . 5091 1 373 . 1 1 69 69 GLU H H 1 7.720 . . 1 . . . . . . . . 5091 1 374 . 1 1 69 69 GLU HA H 1 3.900 . . 1 . . . . . . . . 5091 1 375 . 1 1 69 69 GLU HB2 H 1 1.910 . . 2 . . . . . . . . 5091 1 376 . 1 1 69 69 GLU HG2 H 1 2.400 . . 2 . . . . . . . . 5091 1 377 . 1 1 69 69 GLU HG3 H 1 2.200 . . 2 . . . . . . . . 5091 1 378 . 1 1 70 70 LEU H H 1 8.030 . . 1 . . . . . . . . 5091 1 379 . 1 1 70 70 LEU HA H 1 4.390 . . 1 . . . . . . . . 5091 1 380 . 1 1 70 70 LEU HB2 H 1 1.870 . . 2 . . . . . . . . 5091 1 381 . 1 1 70 70 LEU HB3 H 1 1.760 . . 2 . . . . . . . . 5091 1 382 . 1 1 70 70 LEU HG H 1 1.440 . . 1 . . . . . . . . 5091 1 383 . 1 1 71 71 SER H H 1 8.780 . . 1 . . . . . . . . 5091 1 384 . 1 1 71 71 SER HA H 1 4.470 . . 1 . . . . . . . . 5091 1 385 . 1 1 71 71 SER HB2 H 1 3.820 . . 1 . . . . . . . . 5091 1 386 . 1 1 71 71 SER HB3 H 1 3.820 . . 1 . . . . . . . . 5091 1 387 . 1 1 72 72 LYS H H 1 7.370 . . 1 . . . . . . . . 5091 1 388 . 1 1 72 72 LYS HA H 1 4.190 . . 1 . . . . . . . . 5091 1 389 . 1 1 72 72 LYS HB2 H 1 2.190 . . 2 . . . . . . . . 5091 1 390 . 1 1 72 72 LYS HB3 H 1 2.020 . . 2 . . . . . . . . 5091 1 391 . 1 1 72 72 LYS HG2 H 1 1.570 . . 2 . . . . . . . . 5091 1 392 . 1 1 72 72 LYS HD2 H 1 1.810 . . 2 . . . . . . . . 5091 1 393 . 1 1 73 73 THR H H 1 7.600 . . 1 . . . . . . . . 5091 1 394 . 1 1 73 73 THR HA H 1 3.790 . . 1 . . . . . . . . 5091 1 395 . 1 1 73 73 THR HB H 1 4.000 . . 1 . . . . . . . . 5091 1 396 . 1 1 73 73 THR HG21 H 1 0.920 . . 1 . . . . . . . . 5091 1 397 . 1 1 73 73 THR HG22 H 1 0.920 . . 1 . . . . . . . . 5091 1 398 . 1 1 73 73 THR HG23 H 1 0.920 . . 1 . . . . . . . . 5091 1 399 . 1 1 74 74 TYR H H 1 7.670 . . 1 . . . . . . . . 5091 1 400 . 1 1 74 74 TYR HA H 1 4.160 . . 1 . . . . . . . . 5091 1 401 . 1 1 74 74 TYR HB2 H 1 2.830 . . 2 . . . . . . . . 5091 1 402 . 1 1 74 74 TYR HB3 H 1 2.420 . . 2 . . . . . . . . 5091 1 403 . 1 1 74 74 TYR HD2 H 1 7.260 . . 1 . . . . . . . . 5091 1 404 . 1 1 74 74 TYR HE1 H 1 6.550 . . 1 . . . . . . . . 5091 1 405 . 1 1 75 75 ILE H H 1 7.090 . . 1 . . . . . . . . 5091 1 406 . 1 1 75 75 ILE HA H 1 3.780 . . 1 . . . . . . . . 5091 1 407 . 1 1 75 75 ILE HB H 1 1.660 . . 1 . . . . . . . . 5091 1 408 . 1 1 75 75 ILE HD11 H 1 0.950 . . 1 . . . . . . . . 5091 1 409 . 1 1 75 75 ILE HD12 H 1 0.950 . . 1 . . . . . . . . 5091 1 410 . 1 1 75 75 ILE HD13 H 1 0.950 . . 1 . . . . . . . . 5091 1 411 . 1 1 75 75 ILE HG21 H 1 -0.030 . . 1 . . . . . . . . 5091 1 412 . 1 1 75 75 ILE HG22 H 1 -0.030 . . 1 . . . . . . . . 5091 1 413 . 1 1 75 75 ILE HG23 H 1 -0.030 . . 1 . . . . . . . . 5091 1 414 . 1 1 76 76 ILE H H 1 8.960 . . 1 . . . . . . . . 5091 1 415 . 1 1 76 76 ILE HA H 1 4.270 . . 1 . . . . . . . . 5091 1 416 . 1 1 76 76 ILE HB H 1 1.920 . . 1 . . . . . . . . 5091 1 417 . 1 1 76 76 ILE HG12 H 1 0.170 . . 2 . . . . . . . . 5091 1 418 . 1 1 76 76 ILE HG13 H 1 0.400 . . 2 . . . . . . . . 5091 1 419 . 1 1 76 76 ILE HG21 H 1 0.840 . . 1 . . . . . . . . 5091 1 420 . 1 1 76 76 ILE HG22 H 1 0.840 . . 1 . . . . . . . . 5091 1 421 . 1 1 76 76 ILE HG23 H 1 0.840 . . 1 . . . . . . . . 5091 1 422 . 1 1 76 76 ILE HD11 H 1 -0.950 . . 1 . . . . . . . . 5091 1 423 . 1 1 76 76 ILE HD12 H 1 -0.950 . . 1 . . . . . . . . 5091 1 424 . 1 1 76 76 ILE HD13 H 1 -0.950 . . 1 . . . . . . . . 5091 1 425 . 1 1 77 77 GLY H H 1 7.450 . . 1 . . . . . . . . 5091 1 426 . 1 1 77 77 GLY HA2 H 1 4.530 . . 2 . . . . . . . . 5091 1 427 . 1 1 77 77 GLY HA3 H 1 4.210 . . 2 . . . . . . . . 5091 1 428 . 1 1 78 78 GLU H H 1 9.060 . . 1 . . . . . . . . 5091 1 429 . 1 1 78 78 GLU HA H 1 5.290 . . 1 . . . . . . . . 5091 1 430 . 1 1 78 78 GLU HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 431 . 1 1 78 78 GLU HG2 H 1 2.400 . . 2 . . . . . . . . 5091 1 432 . 1 1 78 78 GLU HG3 H 1 2.310 . . 2 . . . . . . . . 5091 1 433 . 1 1 79 79 LEU H H 1 8.790 . . 1 . . . . . . . . 5091 1 434 . 1 1 79 79 LEU HA H 1 4.930 . . 1 . . . . . . . . 5091 1 435 . 1 1 79 79 LEU HB2 H 1 1.900 . . 2 . . . . . . . . 5091 1 436 . 1 1 79 79 LEU HG H 1 1.170 . . 1 . . . . . . . . 5091 1 437 . 1 1 79 79 LEU HD11 H 1 1.020 . . 2 . . . . . . . . 5091 1 438 . 1 1 79 79 LEU HD12 H 1 1.020 . . 2 . . . . . . . . 5091 1 439 . 1 1 79 79 LEU HD13 H 1 1.020 . . 2 . . . . . . . . 5091 1 440 . 1 1 79 79 LEU HD21 H 1 0.770 . . 2 . . . . . . . . 5091 1 441 . 1 1 79 79 LEU HD22 H 1 0.770 . . 2 . . . . . . . . 5091 1 442 . 1 1 79 79 LEU HD23 H 1 0.770 . . 2 . . . . . . . . 5091 1 443 . 1 1 80 80 HIS H H 1 9.080 . . 1 . . . . . . . . 5091 1 444 . 1 1 80 80 HIS HA H 1 3.870 . . 1 . . . . . . . . 5091 1 445 . 1 1 80 80 HIS HB2 H 1 2.970 . . 2 . . . . . . . . 5091 1 446 . 1 1 80 80 HIS HB3 H 1 2.680 . . 2 . . . . . . . . 5091 1 447 . 1 1 80 80 HIS HD2 H 1 7.030 . . 1 . . . . . . . . 5091 1 448 . 1 1 81 81 PRO HA H 1 3.830 . . 1 . . . . . . . . 5091 1 449 . 1 1 81 81 PRO HB2 H 1 1.810 . . 2 . . . . . . . . 5091 1 450 . 1 1 81 81 PRO HG2 H 1 1.610 . . 2 . . . . . . . . 5091 1 451 . 1 1 81 81 PRO HD2 H 1 2.980 . . 2 . . . . . . . . 5091 1 452 . 1 1 81 81 PRO HD3 H 1 2.230 . . 2 . . . . . . . . 5091 1 453 . 1 1 82 82 ASP H H 1 11.010 . . 1 . . . . . . . . 5091 1 454 . 1 1 82 82 ASP HA H 1 4.540 . . 1 . . . . . . . . 5091 1 455 . 1 1 82 82 ASP HB2 H 1 1.810 . . 2 . . . . . . . . 5091 1 456 . 1 1 82 82 ASP HB3 H 1 1.620 . . 2 . . . . . . . . 5091 1 457 . 1 1 83 83 ASP H H 1 8.170 . . 1 . . . . . . . . 5091 1 458 . 1 1 83 83 ASP HA H 1 4.990 . . 1 . . . . . . . . 5091 1 459 . 1 1 83 83 ASP HB2 H 1 2.990 . . 2 . . . . . . . . 5091 1 460 . 1 1 83 83 ASP HB3 H 1 2.730 . . 2 . . . . . . . . 5091 1 461 . 1 1 84 84 ARG H H 1 7.370 . . 1 . . . . . . . . 5091 1 462 . 1 1 84 84 ARG HA H 1 4.060 . . 1 . . . . . . . . 5091 1 463 . 1 1 84 84 ARG HB2 H 1 1.860 . . 2 . . . . . . . . 5091 1 464 . 1 1 84 84 ARG HG2 H 1 1.350 . . 2 . . . . . . . . 5091 1 465 . 1 1 86 86 LYS H H 1 7.580 . . 1 . . . . . . . . 5091 1 466 . 1 1 86 86 LYS HA H 1 4.230 . . 1 . . . . . . . . 5091 1 467 . 1 1 86 86 LYS HB2 H 1 1.890 . . 2 . . . . . . . . 5091 1 468 . 1 1 87 87 ILE H H 1 7.290 . . 1 . . . . . . . . 5091 1 469 . 1 1 87 87 ILE HA H 1 4.280 . . 1 . . . . . . . . 5091 1 470 . 1 1 87 87 ILE HB H 1 2.010 . . 1 . . . . . . . . 5091 1 471 . 1 1 87 87 ILE HG12 H 1 0.880 . . 1 . . . . . . . . 5091 1 472 . 1 1 87 87 ILE HG13 H 1 0.880 . . 1 . . . . . . . . 5091 1 473 . 1 1 87 87 ILE HD11 H 1 0.860 . . 1 . . . . . . . . 5091 1 474 . 1 1 87 87 ILE HD12 H 1 0.860 . . 1 . . . . . . . . 5091 1 475 . 1 1 87 87 ILE HD13 H 1 0.860 . . 1 . . . . . . . . 5091 1 476 . 1 1 88 88 ALA H H 1 7.780 . . 1 . . . . . . . . 5091 1 477 . 1 1 88 88 ALA HA H 1 4.340 . . 1 . . . . . . . . 5091 1 478 . 1 1 88 88 ALA HB1 H 1 1.360 . . 1 . . . . . . . . 5091 1 479 . 1 1 88 88 ALA HB2 H 1 1.360 . . 1 . . . . . . . . 5091 1 480 . 1 1 88 88 ALA HB3 H 1 1.360 . . 1 . . . . . . . . 5091 1 481 . 1 1 89 89 LYS H H 1 8.220 . . 1 . . . . . . . . 5091 1 482 . 1 1 89 89 LYS HA H 1 3.830 . . 1 . . . . . . . . 5091 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5091 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5091 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 HEM HHA H 1 9.460 . . 1 . . . . . . . . 5091 2 2 . 2 2 1 1 HEM HHB H 1 9.960 . . 1 . . . . . . . . 5091 2 3 . 2 2 1 1 HEM HHC H 1 9.380 . . 1 . . . . . . . . 5091 2 4 . 2 2 1 1 HEM HHD H 1 9.840 . . 1 . . . . . . . . 5091 2 5 . 2 2 1 1 HEM HAB H 1 7.430 . . 1 . . . . . . . . 5091 2 6 . 2 2 1 1 HEM HAC H 1 8.290 . . 1 . . . . . . . . 5091 2 7 . 2 2 1 1 HEM HBB H 1 5.380 . . 1 . . . . . . . . 5091 2 8 . 2 2 1 1 HEM HBBA H 1 5.080 . . 1 . . . . . . . . 5091 2 9 . 2 2 1 1 HEM HBC H 1 6.030 . . 1 . . . . . . . . 5091 2 10 . 2 2 1 1 HEM HBCA H 1 5.920 . . 1 . . . . . . . . 5091 2 11 . 2 2 1 1 HEM HMA H 1 3.740 . . 1 . . . . . . . . 5091 2 12 . 2 2 1 1 HEM HMB H 1 3.290 . . 1 . . . . . . . . 5091 2 13 . 2 2 1 1 HEM HMC H 1 3.430 . . 1 . . . . . . . . 5091 2 14 . 2 2 1 1 HEM HMD H 1 3.560 . . 1 . . . . . . . . 5091 2 stop_ save_