################################### # 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 4948 _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_ref_1 _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 . 4948 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 4.160 0.02 . 1 . . . . . . . . 4948 1 2 . 1 1 1 1 ILE HB H 1 1.830 0.02 . 1 . . . . . . . . 4948 1 3 . 1 1 1 1 ILE HG12 H 1 1.150 0.02 . 1 . . . . . . . . 4948 1 4 . 1 1 1 1 ILE HG13 H 1 1.150 0.02 . 1 . . . . . . . . 4948 1 5 . 1 1 1 1 ILE HD11 H 1 0.700 0.02 . 1 . . . . . . . . 4948 1 6 . 1 1 1 1 ILE HD12 H 1 0.700 0.02 . 1 . . . . . . . . 4948 1 7 . 1 1 1 1 ILE HD13 H 1 0.700 0.02 . 1 . . . . . . . . 4948 1 8 . 1 1 1 1 ILE HG21 H 1 0.860 0.02 . 1 . . . . . . . . 4948 1 9 . 1 1 1 1 ILE HG22 H 1 0.860 0.02 . 1 . . . . . . . . 4948 1 10 . 1 1 1 1 ILE HG23 H 1 0.860 0.02 . 1 . . . . . . . . 4948 1 11 . 1 1 2 2 VAL H H 1 8.080 0.02 . 1 . . . . . . . . 4948 1 12 . 1 1 2 2 VAL HA H 1 4.980 0.02 . 1 . . . . . . . . 4948 1 13 . 1 1 2 2 VAL HB H 1 1.540 0.02 . 1 . . . . . . . . 4948 1 14 . 1 1 2 2 VAL HG21 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 15 . 1 1 2 2 VAL HG22 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 16 . 1 1 2 2 VAL HG23 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 17 . 1 1 2 2 VAL HG11 H 1 0.550 0.02 . 2 . . . . . . . . 4948 1 18 . 1 1 2 2 VAL HG12 H 1 0.550 0.02 . 2 . . . . . . . . 4948 1 19 . 1 1 2 2 VAL HG13 H 1 0.550 0.02 . 2 . . . . . . . . 4948 1 20 . 1 1 3 3 CYS H H 1 8.750 0.02 . 1 . . . . . . . . 4948 1 21 . 1 1 3 3 CYS HA H 1 5.060 0.02 . 1 . . . . . . . . 4948 1 22 . 1 1 3 3 CYS HB2 H 1 2.990 0.02 . 2 . . . . . . . . 4948 1 23 . 1 1 3 3 CYS HB3 H 1 2.430 0.02 . 2 . . . . . . . . 4948 1 24 . 1 1 4 4 HIS H H 1 9.180 0.02 . 1 . . . . . . . . 4948 1 25 . 1 1 4 4 HIS HA H 1 5.050 0.02 . 1 . . . . . . . . 4948 1 26 . 1 1 4 4 HIS HB2 H 1 2.500 0.02 . 2 . . . . . . . . 4948 1 27 . 1 1 4 4 HIS HB3 H 1 2.860 0.02 . 2 . . . . . . . . 4948 1 28 . 1 1 5 5 THR H H 1 9.010 0.02 . 1 . . . . . . . . 4948 1 29 . 1 1 5 5 THR HA H 1 5.240 0.02 . 1 . . . . . . . . 4948 1 30 . 1 1 5 5 THR HB H 1 3.980 0.02 . 1 . . . . . . . . 4948 1 31 . 1 1 5 5 THR HG21 H 1 1.350 0.02 . 1 . . . . . . . . 4948 1 32 . 1 1 5 5 THR HG22 H 1 1.350 0.02 . 1 . . . . . . . . 4948 1 33 . 1 1 5 5 THR HG23 H 1 1.350 0.02 . 1 . . . . . . . . 4948 1 34 . 1 1 5 5 THR HG1 H 1 6.340 0.02 . 1 . . . . . . . . 4948 1 35 . 1 1 6 6 THR H H 1 8.170 0.02 . 1 . . . . . . . . 4948 1 36 . 1 1 6 6 THR HA H 1 4.450 0.02 . 1 . . . . . . . . 4948 1 37 . 1 1 6 6 THR HB H 1 5.210 0.02 . 1 . . . . . . . . 4948 1 38 . 1 1 6 6 THR HG21 H 1 1.040 0.02 . 1 . . . . . . . . 4948 1 39 . 1 1 6 6 THR HG22 H 1 1.040 0.02 . 1 . . . . . . . . 4948 1 40 . 1 1 6 6 THR HG23 H 1 1.040 0.02 . 1 . . . . . . . . 4948 1 41 . 1 1 6 6 THR HG1 H 1 6.730 0.02 . 1 . . . . . . . . 4948 1 42 . 1 1 7 7 ALA H H 1 9.380 0.02 . 1 . . . . . . . . 4948 1 43 . 1 1 7 7 ALA HA H 1 4.500 0.02 . 1 . . . . . . . . 4948 1 44 . 1 1 7 7 ALA HB1 H 1 1.360 0.02 . 1 . . . . . . . . 4948 1 45 . 1 1 7 7 ALA HB2 H 1 1.360 0.02 . 1 . . . . . . . . 4948 1 46 . 1 1 7 7 ALA HB3 H 1 1.360 0.02 . 1 . . . . . . . . 4948 1 47 . 1 1 8 8 THR H H 1 7.150 0.02 . 1 . . . . . . . . 4948 1 48 . 1 1 8 8 THR HA H 1 4.520 0.02 . 1 . . . . . . . . 4948 1 49 . 1 1 8 8 THR HB H 1 3.990 0.02 . 1 . . . . . . . . 4948 1 50 . 1 1 8 8 THR HG21 H 1 1.030 0.02 . 1 . . . . . . . . 4948 1 51 . 1 1 8 8 THR HG22 H 1 1.030 0.02 . 1 . . . . . . . . 4948 1 52 . 1 1 8 8 THR HG23 H 1 1.030 0.02 . 1 . . . . . . . . 4948 1 53 . 1 1 8 8 THR HG1 H 1 7.000 0.02 . 1 . . . . . . . . 4948 1 54 . 1 1 9 9 SER H H 1 8.280 0.02 . 1 . . . . . . . . 4948 1 55 . 1 1 9 9 SER HA H 1 4.770 0.02 . 1 . . . . . . . . 4948 1 56 . 1 1 9 9 SER HB2 H 1 3.770 0.02 . 1 . . . . . . . . 4948 1 57 . 1 1 9 9 SER HB3 H 1 3.770 0.02 . 1 . . . . . . . . 4948 1 58 . 1 1 10 10 PRO HA H 1 5.000 0.02 . 1 . . . . . . . . 4948 1 59 . 1 1 10 10 PRO HB2 H 1 2.460 0.02 . 2 . . . . . . . . 4948 1 60 . 1 1 10 10 PRO HB3 H 1 2.230 0.02 . 2 . . . . . . . . 4948 1 61 . 1 1 10 10 PRO HG2 H 1 1.960 0.02 . 2 . . . . . . . . 4948 1 62 . 1 1 10 10 PRO HG3 H 1 1.770 0.02 . 2 . . . . . . . . 4948 1 63 . 1 1 10 10 PRO HD2 H 1 3.740 0.02 . 2 . . . . . . . . 4948 1 64 . 1 1 10 10 PRO HD3 H 1 3.540 0.02 . 2 . . . . . . . . 4948 1 65 . 1 1 11 11 ILE H H 1 8.710 0.02 . 1 . . . . . . . . 4948 1 66 . 1 1 11 11 ILE HA H 1 3.820 0.02 . 1 . . . . . . . . 4948 1 67 . 1 1 11 11 ILE HB H 1 1.460 0.02 . 1 . . . . . . . . 4948 1 68 . 1 1 11 11 ILE HG12 H 1 0.880 0.02 . 1 . . . . . . . . 4948 1 69 . 1 1 11 11 ILE HG13 H 1 0.300 0.02 . 1 . . . . . . . . 4948 1 70 . 1 1 12 12 SER H H 1 7.580 0.02 . 1 . . . . . . . . 4948 1 71 . 1 1 12 12 SER HA H 1 4.930 0.02 . 1 . . . . . . . . 4948 1 72 . 1 1 12 12 SER HB2 H 1 3.820 0.02 . 1 . . . . . . . . 4948 1 73 . 1 1 12 12 SER HB3 H 1 3.820 0.02 . 1 . . . . . . . . 4948 1 74 . 1 1 13 13 ALA H H 1 8.210 0.02 . 1 . . . . . . . . 4948 1 75 . 1 1 13 13 ALA HA H 1 5.100 0.02 . 1 . . . . . . . . 4948 1 76 . 1 1 13 13 ALA HB1 H 1 0.870 0.02 . 1 . . . . . . . . 4948 1 77 . 1 1 13 13 ALA HB2 H 1 0.870 0.02 . 1 . . . . . . . . 4948 1 78 . 1 1 13 13 ALA HB3 H 1 0.870 0.02 . 1 . . . . . . . . 4948 1 79 . 1 1 14 14 VAL H H 1 8.870 0.02 . 1 . . . . . . . . 4948 1 80 . 1 1 14 14 VAL HA H 1 4.650 0.02 . 1 . . . . . . . . 4948 1 81 . 1 1 14 14 VAL HB H 1 2.240 0.02 . 1 . . . . . . . . 4948 1 82 . 1 1 15 15 THR H H 1 8.490 0.02 . 1 . . . . . . . . 4948 1 83 . 1 1 15 15 THR HA H 1 4.440 0.02 . 1 . . . . . . . . 4948 1 84 . 1 1 15 15 THR HB H 1 4.010 0.02 . 1 . . . . . . . . 4948 1 85 . 1 1 15 15 THR HG21 H 1 1.250 0.02 . 1 . . . . . . . . 4948 1 86 . 1 1 15 15 THR HG22 H 1 1.250 0.02 . 1 . . . . . . . . 4948 1 87 . 1 1 15 15 THR HG23 H 1 1.250 0.02 . 1 . . . . . . . . 4948 1 88 . 1 1 16 16 CYS H H 1 8.830 0.02 . 1 . . . . . . . . 4948 1 89 . 1 1 16 16 CYS HA H 1 4.900 0.02 . 1 . . . . . . . . 4948 1 90 . 1 1 16 16 CYS HB2 H 1 3.360 0.02 . 2 . . . . . . . . 4948 1 91 . 1 1 16 16 CYS HB3 H 1 2.980 0.02 . 2 . . . . . . . . 4948 1 92 . 1 1 17 17 PRO HA H 1 4.700 0.02 . 1 . . . . . . . . 4948 1 93 . 1 1 17 17 PRO HB2 H 1 2.410 0.02 . 2 . . . . . . . . 4948 1 94 . 1 1 17 17 PRO HB3 H 1 1.760 0.02 . 2 . . . . . . . . 4948 1 95 . 1 1 17 17 PRO HG2 H 1 2.010 0.02 . 2 . . . . . . . . 4948 1 96 . 1 1 17 17 PRO HG3 H 1 1.880 0.02 . 2 . . . . . . . . 4948 1 97 . 1 1 17 17 PRO HD2 H 1 3.910 0.02 . 2 . . . . . . . . 4948 1 98 . 1 1 17 17 PRO HD3 H 1 3.720 0.02 . 2 . . . . . . . . 4948 1 99 . 1 1 18 18 PRO HA H 1 4.280 0.02 . 1 . . . . . . . . 4948 1 100 . 1 1 18 18 PRO HB2 H 1 2.020 0.02 . 1 . . . . . . . . 4948 1 101 . 1 1 18 18 PRO HB3 H 1 2.020 0.02 . 1 . . . . . . . . 4948 1 102 . 1 1 18 18 PRO HG2 H 1 1.850 0.02 . 1 . . . . . . . . 4948 1 103 . 1 1 18 18 PRO HG3 H 1 1.850 0.02 . 1 . . . . . . . . 4948 1 104 . 1 1 18 18 PRO HD2 H 1 3.880 0.02 . 2 . . . . . . . . 4948 1 105 . 1 1 18 18 PRO HD3 H 1 3.570 0.02 . 2 . . . . . . . . 4948 1 106 . 1 1 19 19 GLY H H 1 8.750 0.02 . 1 . . . . . . . . 4948 1 107 . 1 1 19 19 GLY HA2 H 1 4.270 0.02 . 2 . . . . . . . . 4948 1 108 . 1 1 19 19 GLY HA3 H 1 3.680 0.02 . 2 . . . . . . . . 4948 1 109 . 1 1 20 20 GLU H H 1 7.860 0.02 . 1 . . . . . . . . 4948 1 110 . 1 1 20 20 GLU HA H 1 4.270 0.02 . 1 . . . . . . . . 4948 1 111 . 1 1 20 20 GLU HB2 H 1 2.120 0.02 . 2 . . . . . . . . 4948 1 112 . 1 1 20 20 GLU HB3 H 1 1.630 0.02 . 2 . . . . . . . . 4948 1 113 . 1 1 20 20 GLU HG2 H 1 1.870 0.02 . 1 . . . . . . . . 4948 1 114 . 1 1 20 20 GLU HG3 H 1 1.870 0.02 . 1 . . . . . . . . 4948 1 115 . 1 1 21 21 ASN H H 1 7.790 0.02 . 1 . . . . . . . . 4948 1 116 . 1 1 21 21 ASN HA H 1 4.980 0.02 . 1 . . . . . . . . 4948 1 117 . 1 1 21 21 ASN HB2 H 1 2.990 0.02 . 2 . . . . . . . . 4948 1 118 . 1 1 21 21 ASN HB3 H 1 2.660 0.02 . 2 . . . . . . . . 4948 1 119 . 1 1 21 21 ASN HD21 H 1 7.440 0.02 . 2 . . . . . . . . 4948 1 120 . 1 1 21 21 ASN HD22 H 1 6.970 0.02 . 2 . . . . . . . . 4948 1 121 . 1 1 22 22 LEU H H 1 8.310 0.02 . 1 . . . . . . . . 4948 1 122 . 1 1 22 22 LEU HA H 1 4.980 0.02 . 1 . . . . . . . . 4948 1 123 . 1 1 22 22 LEU HB2 H 1 1.710 0.02 . 2 . . . . . . . . 4948 1 124 . 1 1 22 22 LEU HB3 H 1 1.470 0.02 . 2 . . . . . . . . 4948 1 125 . 1 1 22 22 LEU HG H 1 1.580 0.02 . 1 . . . . . . . . 4948 1 126 . 1 1 22 22 LEU HD11 H 1 0.770 0.02 . 2 . . . . . . . . 4948 1 127 . 1 1 22 22 LEU HD12 H 1 0.770 0.02 . 2 . . . . . . . . 4948 1 128 . 1 1 22 22 LEU HD13 H 1 0.770 0.02 . 2 . . . . . . . . 4948 1 129 . 1 1 22 22 LEU HD21 H 1 0.720 0.02 . 2 . . . . . . . . 4948 1 130 . 1 1 22 22 LEU HD22 H 1 0.720 0.02 . 2 . . . . . . . . 4948 1 131 . 1 1 22 22 LEU HD23 H 1 0.720 0.02 . 2 . . . . . . . . 4948 1 132 . 1 1 23 23 CYS H H 1 8.730 0.02 . 1 . . . . . . . . 4948 1 133 . 1 1 23 23 CYS HA H 1 5.930 0.02 . 1 . . . . . . . . 4948 1 134 . 1 1 23 23 CYS HB2 H 1 3.220 0.02 . 2 . . . . . . . . 4948 1 135 . 1 1 23 23 CYS HB3 H 1 2.840 0.02 . 2 . . . . . . . . 4948 1 136 . 1 1 24 24 TYR H H 1 9.010 0.02 . 1 . . . . . . . . 4948 1 137 . 1 1 24 24 TYR HA H 1 6.020 0.02 . 1 . . . . . . . . 4948 1 138 . 1 1 24 24 TYR HB2 H 1 2.980 0.02 . 2 . . . . . . . . 4948 1 139 . 1 1 24 24 TYR HB3 H 1 2.680 0.02 . 2 . . . . . . . . 4948 1 140 . 1 1 24 24 TYR HD1 H 1 6.660 0.02 . 3 . . . . . . . . 4948 1 141 . 1 1 24 24 TYR HE1 H 1 6.740 0.02 . 3 . . . . . . . . 4948 1 142 . 1 1 25 25 ARG H H 1 9.010 0.02 . 1 . . . . . . . . 4948 1 143 . 1 1 25 25 ARG HA H 1 5.220 0.02 . 1 . . . . . . . . 4948 1 144 . 1 1 25 25 ARG HB2 H 1 1.880 0.02 . 2 . . . . . . . . 4948 1 145 . 1 1 25 25 ARG HB3 H 1 1.330 0.02 . 2 . . . . . . . . 4948 1 146 . 1 1 25 25 ARG HG2 H 1 1.480 0.02 . 1 . . . . . . . . 4948 1 147 . 1 1 25 25 ARG HG3 H 1 1.480 0.02 . 1 . . . . . . . . 4948 1 148 . 1 1 25 25 ARG HD2 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 149 . 1 1 25 25 ARG HD3 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 150 . 1 1 26 26 LYS H H 1 9.930 0.02 . 1 . . . . . . . . 4948 1 151 . 1 1 26 26 LYS HA H 1 5.810 0.02 . 1 . . . . . . . . 4948 1 152 . 1 1 26 26 LYS HB2 H 1 2.090 0.02 . 2 . . . . . . . . 4948 1 153 . 1 1 26 26 LYS HB3 H 1 1.850 0.02 . 2 . . . . . . . . 4948 1 154 . 1 1 26 26 LYS HG2 H 1 1.540 0.02 . 1 . . . . . . . . 4948 1 155 . 1 1 26 26 LYS HG3 H 1 1.540 0.02 . 1 . . . . . . . . 4948 1 156 . 1 1 26 26 LYS HE2 H 1 2.540 0.02 . 1 . . . . . . . . 4948 1 157 . 1 1 26 26 LYS HE3 H 1 2.540 0.02 . 1 . . . . . . . . 4948 1 158 . 1 1 27 27 MET H H 1 9.200 0.02 . 1 . . . . . . . . 4948 1 159 . 1 1 27 27 MET HA H 1 6.200 0.02 . 1 . . . . . . . . 4948 1 160 . 1 1 27 27 MET HB2 H 1 2.000 0.02 . 2 . . . . . . . . 4948 1 161 . 1 1 27 27 MET HB3 H 1 1.930 0.02 . 2 . . . . . . . . 4948 1 162 . 1 1 27 27 MET HG2 H 1 2.690 0.02 . 2 . . . . . . . . 4948 1 163 . 1 1 27 27 MET HG3 H 1 2.370 0.02 . 2 . . . . . . . . 4948 1 164 . 1 1 27 27 MET HE1 H 1 1.980 0.02 . 1 . . . . . . . . 4948 1 165 . 1 1 27 27 MET HE2 H 1 1.980 0.02 . 1 . . . . . . . . 4948 1 166 . 1 1 27 27 MET HE3 H 1 1.980 0.02 . 1 . . . . . . . . 4948 1 167 . 1 1 28 28 TRP H H 1 7.950 0.02 . 1 . . . . . . . . 4948 1 168 . 1 1 28 28 TRP HA H 1 5.150 0.02 . 1 . . . . . . . . 4948 1 169 . 1 1 28 28 TRP HB2 H 1 3.680 0.02 . 2 . . . . . . . . 4948 1 170 . 1 1 28 28 TRP HB3 H 1 3.456 0.02 . 2 . . . . . . . . 4948 1 171 . 1 1 28 28 TRP HE1 H 1 9.480 0.02 . 3 . . . . . . . . 4948 1 172 . 1 1 28 28 TRP HZ2 H 1 7.290 0.02 . 3 . . . . . . . . 4948 1 173 . 1 1 28 28 TRP HH2 H 1 6.910 0.02 . 1 . . . . . . . . 4948 1 174 . 1 1 28 28 TRP HE3 H 1 7.440 0.02 . 3 . . . . . . . . 4948 1 175 . 1 1 29 29 CYS H H 1 9.560 0.02 . 1 . . . . . . . . 4948 1 176 . 1 1 29 29 CYS HA H 1 5.360 0.02 . 1 . . . . . . . . 4948 1 177 . 1 1 29 29 CYS HB2 H 1 3.450 0.02 . 2 . . . . . . . . 4948 1 178 . 1 1 29 29 CYS HB3 H 1 3.060 0.02 . 2 . . . . . . . . 4948 1 179 . 1 1 30 30 ASP H H 1 9.400 0.02 . 1 . . . . . . . . 4948 1 180 . 1 1 30 30 ASP HA H 1 4.960 0.02 . 1 . . . . . . . . 4948 1 181 . 1 1 30 30 ASP HB2 H 1 3.490 0.02 . 2 . . . . . . . . 4948 1 182 . 1 1 30 30 ASP HB3 H 1 2.590 0.02 . 2 . . . . . . . . 4948 1 183 . 1 1 31 31 ALA H H 1 8.090 0.02 . 1 . . . . . . . . 4948 1 184 . 1 1 31 31 ALA HA H 1 4.040 0.02 . 1 . . . . . . . . 4948 1 185 . 1 1 31 31 ALA HB1 H 1 0.990 0.02 . 1 . . . . . . . . 4948 1 186 . 1 1 31 31 ALA HB2 H 1 0.990 0.02 . 1 . . . . . . . . 4948 1 187 . 1 1 31 31 ALA HB3 H 1 0.990 0.02 . 1 . . . . . . . . 4948 1 188 . 1 1 32 32 PHE H H 1 8.830 0.02 . 1 . . . . . . . . 4948 1 189 . 1 1 32 32 PHE HA H 1 4.960 0.02 . 1 . . . . . . . . 4948 1 190 . 1 1 32 32 PHE HB2 H 1 3.360 0.02 . 2 . . . . . . . . 4948 1 191 . 1 1 32 32 PHE HB3 H 1 2.990 0.02 . 2 . . . . . . . . 4948 1 192 . 1 1 33 33 CYS H H 1 7.830 0.02 . 1 . . . . . . . . 4948 1 193 . 1 1 33 33 CYS HA H 1 4.270 0.02 . 1 . . . . . . . . 4948 1 194 . 1 1 33 33 CYS HB2 H 1 3.970 0.02 . 2 . . . . . . . . 4948 1 195 . 1 1 33 33 CYS HB3 H 1 4.100 0.02 . 2 . . . . . . . . 4948 1 196 . 1 1 34 34 SER H H 1 8.870 0.02 . 1 . . . . . . . . 4948 1 197 . 1 1 34 34 SER HA H 1 4.190 0.02 . 1 . . . . . . . . 4948 1 198 . 1 1 34 34 SER HB2 H 1 3.830 0.02 . 2 . . . . . . . . 4948 1 199 . 1 1 34 34 SER HB3 H 1 4.010 0.02 . 2 . . . . . . . . 4948 1 200 . 1 1 35 35 SER H H 1 7.540 0.02 . 1 . . . . . . . . 4948 1 201 . 1 1 35 35 SER HA H 1 4.730 0.02 . 1 . . . . . . . . 4948 1 202 . 1 1 35 35 SER HB2 H 1 3.900 0.02 . 1 . . . . . . . . 4948 1 203 . 1 1 35 35 SER HB3 H 1 3.900 0.02 . 1 . . . . . . . . 4948 1 204 . 1 1 36 36 ARG H H 1 8.220 0.02 . 1 . . . . . . . . 4948 1 205 . 1 1 36 36 ARG HA H 1 4.620 0.02 . 1 . . . . . . . . 4948 1 206 . 1 1 36 36 ARG HB2 H 1 1.920 0.02 . 1 . . . . . . . . 4948 1 207 . 1 1 36 36 ARG HB3 H 1 1.920 0.02 . 1 . . . . . . . . 4948 1 208 . 1 1 36 36 ARG HG2 H 1 1.760 0.02 . 1 . . . . . . . . 4948 1 209 . 1 1 36 36 ARG HG3 H 1 1.760 0.02 . 1 . . . . . . . . 4948 1 210 . 1 1 36 36 ARG HD2 H 1 2.720 0.02 . 2 . . . . . . . . 4948 1 211 . 1 1 36 36 ARG HE H 1 7.180 0.02 . 1 . . . . . . . . 4948 1 212 . 1 1 37 37 GLY H H 1 7.470 0.02 . 1 . . . . . . . . 4948 1 213 . 1 1 37 37 GLY HA2 H 1 4.520 0.02 . 2 . . . . . . . . 4948 1 214 . 1 1 37 37 GLY HA3 H 1 3.990 0.02 . 2 . . . . . . . . 4948 1 215 . 1 1 38 38 LYS H H 1 9.670 0.02 . 1 . . . . . . . . 4948 1 216 . 1 1 38 38 LYS HA H 1 4.240 0.02 . 1 . . . . . . . . 4948 1 217 . 1 1 38 38 LYS HB2 H 1 1.710 0.02 . 2 . . . . . . . . 4948 1 218 . 1 1 38 38 LYS HB3 H 1 1.510 0.02 . 2 . . . . . . . . 4948 1 219 . 1 1 38 38 LYS HG2 H 1 1.480 0.02 . 1 . . . . . . . . 4948 1 220 . 1 1 38 38 LYS HG3 H 1 1.480 0.02 . 1 . . . . . . . . 4948 1 221 . 1 1 38 38 LYS HD2 H 1 1.240 0.02 . 1 . . . . . . . . 4948 1 222 . 1 1 38 38 LYS HD3 H 1 1.240 0.02 . 1 . . . . . . . . 4948 1 223 . 1 1 38 38 LYS HE2 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 224 . 1 1 38 38 LYS HE3 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 225 . 1 1 39 39 VAL H H 1 8.640 0.02 . 1 . . . . . . . . 4948 1 226 . 1 1 39 39 VAL HA H 1 3.510 0.02 . 1 . . . . . . . . 4948 1 227 . 1 1 39 39 VAL HB H 1 0.120 0.02 . 1 . . . . . . . . 4948 1 228 . 1 1 39 39 VAL HG21 H 1 0.340 0.02 . 2 . . . . . . . . 4948 1 229 . 1 1 39 39 VAL HG22 H 1 0.340 0.02 . 2 . . . . . . . . 4948 1 230 . 1 1 39 39 VAL HG23 H 1 0.340 0.02 . 2 . . . . . . . . 4948 1 231 . 1 1 39 39 VAL HG11 H 1 0.250 0.02 . 2 . . . . . . . . 4948 1 232 . 1 1 39 39 VAL HG12 H 1 0.250 0.02 . 2 . . . . . . . . 4948 1 233 . 1 1 39 39 VAL HG13 H 1 0.250 0.02 . 2 . . . . . . . . 4948 1 234 . 1 1 40 40 VAL H H 1 8.000 0.02 . 1 . . . . . . . . 4948 1 235 . 1 1 40 40 VAL HA H 1 4.460 0.02 . 1 . . . . . . . . 4948 1 236 . 1 1 40 40 VAL HB H 1 1.460 0.02 . 1 . . . . . . . . 4948 1 237 . 1 1 40 40 VAL HG21 H 1 0.580 0.02 . 2 . . . . . . . . 4948 1 238 . 1 1 40 40 VAL HG22 H 1 0.580 0.02 . 2 . . . . . . . . 4948 1 239 . 1 1 40 40 VAL HG23 H 1 0.580 0.02 . 2 . . . . . . . . 4948 1 240 . 1 1 40 40 VAL HG11 H 1 0.460 0.02 . 2 . . . . . . . . 4948 1 241 . 1 1 40 40 VAL HG12 H 1 0.460 0.02 . 2 . . . . . . . . 4948 1 242 . 1 1 40 40 VAL HG13 H 1 0.460 0.02 . 2 . . . . . . . . 4948 1 243 . 1 1 41 41 GLU H H 1 9.210 0.02 . 1 . . . . . . . . 4948 1 244 . 1 1 41 41 GLU HA H 1 5.080 0.02 . 1 . . . . . . . . 4948 1 245 . 1 1 41 41 GLU HB2 H 1 2.490 0.02 . 2 . . . . . . . . 4948 1 246 . 1 1 41 41 GLU HB3 H 1 2.310 0.02 . 2 . . . . . . . . 4948 1 247 . 1 1 42 42 LEU H H 1 8.790 0.02 . 1 . . . . . . . . 4948 1 248 . 1 1 42 42 LEU HA H 1 4.860 0.02 . 1 . . . . . . . . 4948 1 249 . 1 1 42 42 LEU HB2 H 1 1.530 0.02 . 1 . . . . . . . . 4948 1 250 . 1 1 42 42 LEU HB3 H 1 1.530 0.02 . 1 . . . . . . . . 4948 1 251 . 1 1 42 42 LEU HG H 1 1.590 0.02 . 1 . . . . . . . . 4948 1 252 . 1 1 42 42 LEU HD11 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 253 . 1 1 42 42 LEU HD12 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 254 . 1 1 42 42 LEU HD13 H 1 0.840 0.02 . 2 . . . . . . . . 4948 1 255 . 1 1 42 42 LEU HD21 H 1 0.740 0.02 . 2 . . . . . . . . 4948 1 256 . 1 1 42 42 LEU HD22 H 1 0.740 0.02 . 2 . . . . . . . . 4948 1 257 . 1 1 42 42 LEU HD23 H 1 0.740 0.02 . 2 . . . . . . . . 4948 1 258 . 1 1 43 43 GLY H H 1 6.720 0.02 . 1 . . . . . . . . 4948 1 259 . 1 1 43 43 GLY HA2 H 1 4.330 0.02 . 2 . . . . . . . . 4948 1 260 . 1 1 43 43 GLY HA3 H 1 4.020 0.02 . 2 . . . . . . . . 4948 1 261 . 1 1 44 44 CYS H H 1 8.440 0.02 . 1 . . . . . . . . 4948 1 262 . 1 1 44 44 CYS HA H 1 5.590 0.02 . 1 . . . . . . . . 4948 1 263 . 1 1 44 44 CYS HB2 H 1 3.370 0.02 . 2 . . . . . . . . 4948 1 264 . 1 1 44 44 CYS HB3 H 1 3.180 0.02 . 2 . . . . . . . . 4948 1 265 . 1 1 45 45 ALA H H 1 9.300 0.02 . 1 . . . . . . . . 4948 1 266 . 1 1 45 45 ALA HA H 1 4.570 0.02 . 1 . . . . . . . . 4948 1 267 . 1 1 45 45 ALA HB1 H 1 1.400 0.02 . 1 . . . . . . . . 4948 1 268 . 1 1 45 45 ALA HB2 H 1 1.400 0.02 . 1 . . . . . . . . 4948 1 269 . 1 1 45 45 ALA HB3 H 1 1.400 0.02 . 1 . . . . . . . . 4948 1 270 . 1 1 46 46 ALA H H 1 8.750 0.02 . 1 . . . . . . . . 4948 1 271 . 1 1 46 46 ALA HA H 1 4.740 0.02 . 1 . . . . . . . . 4948 1 272 . 1 1 46 46 ALA HB1 H 1 1.520 0.02 . 1 . . . . . . . . 4948 1 273 . 1 1 46 46 ALA HB2 H 1 1.520 0.02 . 1 . . . . . . . . 4948 1 274 . 1 1 46 46 ALA HB3 H 1 1.520 0.02 . 1 . . . . . . . . 4948 1 275 . 1 1 47 47 THR H H 1 7.390 0.02 . 1 . . . . . . . . 4948 1 276 . 1 1 47 47 THR HA H 1 4.330 0.02 . 1 . . . . . . . . 4948 1 277 . 1 1 47 47 THR HB H 1 3.940 0.02 . 1 . . . . . . . . 4948 1 278 . 1 1 47 47 THR HG21 H 1 1.140 0.02 . 1 . . . . . . . . 4948 1 279 . 1 1 47 47 THR HG22 H 1 1.140 0.02 . 1 . . . . . . . . 4948 1 280 . 1 1 47 47 THR HG23 H 1 1.140 0.02 . 1 . . . . . . . . 4948 1 281 . 1 1 48 48 CYS H H 1 9.010 0.02 . 1 . . . . . . . . 4948 1 282 . 1 1 48 48 CYS HA H 1 4.550 0.02 . 1 . . . . . . . . 4948 1 283 . 1 1 48 48 CYS HB2 H 1 3.220 0.02 . 2 . . . . . . . . 4948 1 284 . 1 1 48 48 CYS HB3 H 1 2.900 0.02 . 2 . . . . . . . . 4948 1 285 . 1 1 49 49 PRO HA H 1 4.110 0.02 . 1 . . . . . . . . 4948 1 286 . 1 1 49 49 PRO HB2 H 1 2.090 0.02 . 2 . . . . . . . . 4948 1 287 . 1 1 49 49 PRO HB3 H 1 1.520 0.02 . 2 . . . . . . . . 4948 1 288 . 1 1 49 49 PRO HG2 H 1 1.360 0.02 . 2 . . . . . . . . 4948 1 289 . 1 1 49 49 PRO HG3 H 1 0.950 0.02 . 2 . . . . . . . . 4948 1 290 . 1 1 49 49 PRO HD2 H 1 3.560 0.02 . 2 . . . . . . . . 4948 1 291 . 1 1 49 49 PRO HD3 H 1 3.170 0.02 . 2 . . . . . . . . 4948 1 292 . 1 1 50 50 SER H H 1 8.050 0.02 . 1 . . . . . . . . 4948 1 293 . 1 1 50 50 SER HA H 1 4.160 0.02 . 1 . . . . . . . . 4948 1 294 . 1 1 50 50 SER HB2 H 1 3.760 0.02 . 1 . . . . . . . . 4948 1 295 . 1 1 50 50 SER HB3 H 1 3.760 0.02 . 1 . . . . . . . . 4948 1 296 . 1 1 51 51 LYS H H 1 8.280 0.02 . 1 . . . . . . . . 4948 1 297 . 1 1 51 51 LYS HA H 1 4.420 0.02 . 1 . . . . . . . . 4948 1 298 . 1 1 51 51 LYS HB2 H 1 1.850 0.02 . 2 . . . . . . . . 4948 1 299 . 1 1 51 51 LYS HB3 H 1 1.680 0.02 . 2 . . . . . . . . 4948 1 300 . 1 1 51 51 LYS HG2 H 1 1.470 0.02 . 1 . . . . . . . . 4948 1 301 . 1 1 51 51 LYS HG3 H 1 1.470 0.02 . 1 . . . . . . . . 4948 1 302 . 1 1 51 51 LYS HD2 H 1 1.310 0.02 . 1 . . . . . . . . 4948 1 303 . 1 1 51 51 LYS HD3 H 1 1.310 0.02 . 1 . . . . . . . . 4948 1 304 . 1 1 51 51 LYS HE2 H 1 3.090 0.02 . 1 . . . . . . . . 4948 1 305 . 1 1 51 51 LYS HE3 H 1 3.090 0.02 . 1 . . . . . . . . 4948 1 306 . 1 1 51 51 LYS HZ1 H 1 7.600 0.02 . 1 . . . . . . . . 4948 1 307 . 1 1 51 51 LYS HZ2 H 1 7.600 0.02 . 1 . . . . . . . . 4948 1 308 . 1 1 51 51 LYS HZ3 H 1 7.600 0.02 . 1 . . . . . . . . 4948 1 309 . 1 1 52 52 LYS H H 1 8.660 0.02 . 1 . . . . . . . . 4948 1 310 . 1 1 52 52 LYS HA H 1 4.500 0.02 . 1 . . . . . . . . 4948 1 311 . 1 1 52 52 LYS HB2 H 1 2.950 0.02 . 2 . . . . . . . . 4948 1 312 . 1 1 52 52 LYS HB3 H 1 2.630 0.02 . 2 . . . . . . . . 4948 1 313 . 1 1 53 53 PRO HA H 1 4.190 0.02 . 1 . . . . . . . . 4948 1 314 . 1 1 53 53 PRO HB2 H 1 2.200 0.02 . 2 . . . . . . . . 4948 1 315 . 1 1 53 53 PRO HB3 H 1 1.780 0.02 . 2 . . . . . . . . 4948 1 316 . 1 1 53 53 PRO HG2 H 1 1.970 0.02 . 1 . . . . . . . . 4948 1 317 . 1 1 53 53 PRO HG3 H 1 1.970 0.02 . 1 . . . . . . . . 4948 1 318 . 1 1 53 53 PRO HD2 H 1 3.810 0.02 . 2 . . . . . . . . 4948 1 319 . 1 1 53 53 PRO HD3 H 1 3.550 0.02 . 2 . . . . . . . . 4948 1 320 . 1 1 54 54 TYR H H 1 7.070 0.02 . 1 . . . . . . . . 4948 1 321 . 1 1 54 54 TYR HA H 1 4.660 0.02 . 1 . . . . . . . . 4948 1 322 . 1 1 54 54 TYR HB2 H 1 3.150 0.02 . 2 . . . . . . . . 4948 1 323 . 1 1 54 54 TYR HB3 H 1 3.530 0.02 . 2 . . . . . . . . 4948 1 324 . 1 1 54 54 TYR HD1 H 1 6.790 0.02 . 3 . . . . . . . . 4948 1 325 . 1 1 54 54 TYR HE1 H 1 7.130 0.02 . 3 . . . . . . . . 4948 1 326 . 1 1 55 55 GLU H H 1 7.660 0.02 . 1 . . . . . . . . 4948 1 327 . 1 1 55 55 GLU HA H 1 5.040 0.02 . 1 . . . . . . . . 4948 1 328 . 1 1 55 55 GLU HB2 H 1 2.120 0.02 . 2 . . . . . . . . 4948 1 329 . 1 1 55 55 GLU HB3 H 1 1.830 0.02 . 2 . . . . . . . . 4948 1 330 . 1 1 55 55 GLU HG2 H 1 1.820 0.02 . 1 . . . . . . . . 4948 1 331 . 1 1 55 55 GLU HG3 H 1 1.820 0.02 . 1 . . . . . . . . 4948 1 332 . 1 1 56 56 GLU H H 1 8.880 0.02 . 1 . . . . . . . . 4948 1 333 . 1 1 56 56 GLU HA H 1 4.790 0.02 . 1 . . . . . . . . 4948 1 334 . 1 1 56 56 GLU HB2 H 1 2.240 0.02 . 2 . . . . . . . . 4948 1 335 . 1 1 56 56 GLU HB3 H 1 2.080 0.02 . 2 . . . . . . . . 4948 1 336 . 1 1 57 57 VAL H H 1 8.530 0.02 . 1 . . . . . . . . 4948 1 337 . 1 1 57 57 VAL HA H 1 5.270 0.02 . 1 . . . . . . . . 4948 1 338 . 1 1 57 57 VAL HB H 1 1.890 0.02 . 1 . . . . . . . . 4948 1 339 . 1 1 57 57 VAL HG21 H 1 0.960 0.02 . 2 . . . . . . . . 4948 1 340 . 1 1 57 57 VAL HG22 H 1 0.960 0.02 . 2 . . . . . . . . 4948 1 341 . 1 1 57 57 VAL HG23 H 1 0.960 0.02 . 2 . . . . . . . . 4948 1 342 . 1 1 57 57 VAL HG11 H 1 0.860 0.02 . 2 . . . . . . . . 4948 1 343 . 1 1 57 57 VAL HG12 H 1 0.860 0.02 . 2 . . . . . . . . 4948 1 344 . 1 1 57 57 VAL HG13 H 1 0.860 0.02 . 2 . . . . . . . . 4948 1 345 . 1 1 58 58 THR H H 1 9.130 0.02 . 1 . . . . . . . . 4948 1 346 . 1 1 58 58 THR HA H 1 4.750 0.02 . 1 . . . . . . . . 4948 1 347 . 1 1 58 58 THR HB H 1 4.000 0.02 . 1 . . . . . . . . 4948 1 348 . 1 1 59 59 CYS H H 1 9.190 0.02 . 1 . . . . . . . . 4948 1 349 . 1 1 59 59 CYS HA H 1 5.630 0.02 . 1 . . . . . . . . 4948 1 350 . 1 1 59 59 CYS HB2 H 1 3.740 0.02 . 2 . . . . . . . . 4948 1 351 . 1 1 59 59 CYS HB3 H 1 3.000 0.02 . 2 . . . . . . . . 4948 1 352 . 1 1 60 60 CYS H H 1 9.010 0.02 . 1 . . . . . . . . 4948 1 353 . 1 1 60 60 CYS HA H 1 5.130 0.02 . 1 . . . . . . . . 4948 1 354 . 1 1 60 60 CYS HB2 H 1 3.590 0.02 . 2 . . . . . . . . 4948 1 355 . 1 1 60 60 CYS HB3 H 1 3.380 0.02 . 2 . . . . . . . . 4948 1 356 . 1 1 61 61 SER H H 1 8.860 0.02 . 1 . . . . . . . . 4948 1 357 . 1 1 61 61 SER HA H 1 4.960 0.02 . 1 . . . . . . . . 4948 1 358 . 1 1 61 61 SER HB2 H 1 4.190 0.02 . 2 . . . . . . . . 4948 1 359 . 1 1 61 61 SER HB3 H 1 3.820 0.02 . 2 . . . . . . . . 4948 1 360 . 1 1 62 62 THR H H 1 7.490 0.02 . 1 . . . . . . . . 4948 1 361 . 1 1 62 62 THR HA H 1 4.750 0.02 . 1 . . . . . . . . 4948 1 362 . 1 1 62 62 THR HB H 1 4.280 0.02 . 1 . . . . . . . . 4948 1 363 . 1 1 62 62 THR HG21 H 1 1.210 0.02 . 1 . . . . . . . . 4948 1 364 . 1 1 62 62 THR HG22 H 1 1.210 0.02 . 1 . . . . . . . . 4948 1 365 . 1 1 62 62 THR HG23 H 1 1.210 0.02 . 1 . . . . . . . . 4948 1 366 . 1 1 63 63 ASP H H 1 8.300 0.02 . 1 . . . . . . . . 4948 1 367 . 1 1 63 63 ASP HA H 1 4.810 0.02 . 1 . . . . . . . . 4948 1 368 . 1 1 63 63 ASP HB2 H 1 2.070 0.02 . 2 . . . . . . . . 4948 1 369 . 1 1 63 63 ASP HB3 H 1 2.290 0.02 . 2 . . . . . . . . 4948 1 370 . 1 1 64 64 LYS H H 1 9.960 0.02 . 1 . . . . . . . . 4948 1 371 . 1 1 64 64 LYS HA H 1 3.150 0.02 . 1 . . . . . . . . 4948 1 372 . 1 1 64 64 LYS HB2 H 1 0.930 0.02 . 2 . . . . . . . . 4948 1 373 . 1 1 64 64 LYS HB3 H 1 0.270 0.02 . 2 . . . . . . . . 4948 1 374 . 1 1 64 64 LYS HG2 H 1 1.450 0.02 . 1 . . . . . . . . 4948 1 375 . 1 1 64 64 LYS HG3 H 1 1.450 0.02 . 1 . . . . . . . . 4948 1 376 . 1 1 64 64 LYS HD2 H 1 1.710 0.02 . 1 . . . . . . . . 4948 1 377 . 1 1 64 64 LYS HD3 H 1 1.710 0.02 . 1 . . . . . . . . 4948 1 378 . 1 1 64 64 LYS HE2 H 1 2.680 0.02 . 2 . . . . . . . . 4948 1 379 . 1 1 64 64 LYS HE3 H 1 2.687 0.02 . 2 . . . . . . . . 4948 1 380 . 1 1 65 65 CYS H H 1 7.610 0.02 . 1 . . . . . . . . 4948 1 381 . 1 1 65 65 CYS HA H 1 4.560 0.02 . 1 . . . . . . . . 4948 1 382 . 1 1 65 65 CYS HB2 H 1 3.750 0.02 . 2 . . . . . . . . 4948 1 383 . 1 1 65 65 CYS HB3 H 1 3.520 0.02 . 2 . . . . . . . . 4948 1 384 . 1 1 66 66 ASN H H 1 9.005 0.02 . 1 . . . . . . . . 4948 1 385 . 1 1 66 66 ASN HA H 1 5.280 0.02 . 1 . . . . . . . . 4948 1 386 . 1 1 66 66 ASN HB2 H 1 2.510 0.02 . 2 . . . . . . . . 4948 1 387 . 1 1 66 66 ASN HB3 H 1 1.970 0.02 . 2 . . . . . . . . 4948 1 388 . 1 1 66 66 ASN HD21 H 1 7.500 0.02 . 2 . . . . . . . . 4948 1 389 . 1 1 66 66 ASN HD22 H 1 7.860 0.02 . 2 . . . . . . . . 4948 1 390 . 1 1 67 67 PRO HA H 1 3.610 0.02 . 1 . . . . . . . . 4948 1 391 . 1 1 67 67 PRO HB2 H 1 1.600 0.02 . 1 . . . . . . . . 4948 1 392 . 1 1 67 67 PRO HB3 H 1 1.600 0.02 . 1 . . . . . . . . 4948 1 393 . 1 1 67 67 PRO HG2 H 1 1.730 0.02 . 1 . . . . . . . . 4948 1 394 . 1 1 67 67 PRO HG3 H 1 1.730 0.02 . 1 . . . . . . . . 4948 1 395 . 1 1 67 67 PRO HD2 H 1 3.580 0.02 . 2 . . . . . . . . 4948 1 396 . 1 1 67 67 PRO HD3 H 1 3.380 0.02 . 2 . . . . . . . . 4948 1 397 . 1 1 68 68 HIS H H 1 8.530 0.02 . 1 . . . . . . . . 4948 1 398 . 1 1 68 68 HIS HA H 1 3.990 0.02 . 1 . . . . . . . . 4948 1 399 . 1 1 68 68 HIS HB2 H 1 2.650 0.02 . 1 . . . . . . . . 4948 1 400 . 1 1 68 68 HIS HB3 H 1 2.650 0.02 . 1 . . . . . . . . 4948 1 401 . 1 1 68 68 HIS HD2 H 1 6.326 0.02 . 3 . . . . . . . . 4948 1 402 . 1 1 68 68 HIS HE2 H 1 7.170 0.02 . 3 . . . . . . . . 4948 1 403 . 1 1 68 68 HIS HD1 H 1 11.120 0.02 . 3 . . . . . . . . 4948 1 404 . 1 1 69 69 PRO HA H 1 4.298 0.02 . 1 . . . . . . . . 4948 1 405 . 1 1 69 69 PRO HB2 H 1 2.170 0.02 . 2 . . . . . . . . 4948 1 406 . 1 1 69 69 PRO HB3 H 1 2.340 0.02 . 2 . . . . . . . . 4948 1 407 . 1 1 69 69 PRO HG2 H 1 2.080 0.02 . 1 . . . . . . . . 4948 1 408 . 1 1 69 69 PRO HG3 H 1 2.080 0.02 . 1 . . . . . . . . 4948 1 409 . 1 1 69 69 PRO HD2 H 1 3.190 0.02 . 2 . . . . . . . . 4948 1 410 . 1 1 70 70 LYS H H 1 11.130 0.02 . 1 . . . . . . . . 4948 1 411 . 1 1 70 70 LYS HA H 1 4.500 0.02 . 1 . . . . . . . . 4948 1 412 . 1 1 70 70 LYS HB2 H 1 2.010 0.02 . 2 . . . . . . . . 4948 1 413 . 1 1 70 70 LYS HB3 H 1 1.780 0.02 . 2 . . . . . . . . 4948 1 414 . 1 1 70 70 LYS HG2 H 1 1.620 0.02 . 1 . . . . . . . . 4948 1 415 . 1 1 70 70 LYS HG3 H 1 1.620 0.02 . 1 . . . . . . . . 4948 1 416 . 1 1 70 70 LYS HD2 H 1 7.710 0.02 . 2 . . . . . . . . 4948 1 417 . 1 1 70 70 LYS HE2 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 418 . 1 1 70 70 LYS HE3 H 1 3.030 0.02 . 1 . . . . . . . . 4948 1 419 . 1 1 71 71 GLN H H 1 8.310 0.02 . 1 . . . . . . . . 4948 1 420 . 1 1 71 71 GLN HA H 1 4.280 0.02 . 1 . . . . . . . . 4948 1 421 . 1 1 71 71 GLN HB2 H 1 2.220 0.02 . 2 . . . . . . . . 4948 1 422 . 1 1 71 71 GLN HB3 H 1 2.180 0.02 . 2 . . . . . . . . 4948 1 423 . 1 1 71 71 GLN HG2 H 1 1.950 0.02 . 1 . . . . . . . . 4948 1 424 . 1 1 71 71 GLN HG3 H 1 1.950 0.02 . 1 . . . . . . . . 4948 1 425 . 1 1 71 71 GLN HE21 H 1 7.390 0.02 . 2 . . . . . . . . 4948 1 426 . 1 1 71 71 GLN HE22 H 1 6.110 0.02 . 2 . . . . . . . . 4948 1 427 . 1 1 72 72 ARG H H 1 8.210 0.02 . 1 . . . . . . . . 4948 1 428 . 1 1 72 72 ARG HA H 1 4.600 0.02 . 1 . . . . . . . . 4948 1 429 . 1 1 72 72 ARG HB2 H 1 1.710 0.02 . 2 . . . . . . . . 4948 1 430 . 1 1 72 72 ARG HG2 H 1 1.870 0.02 . 2 . . . . . . . . 4948 1 431 . 1 1 72 72 ARG HD2 H 1 3.210 0.02 . 1 . . . . . . . . 4948 1 432 . 1 1 72 72 ARG HD3 H 1 3.210 0.02 . 1 . . . . . . . . 4948 1 433 . 1 1 72 72 ARG HE H 1 7.160 0.02 . 1 . . . . . . . . 4948 1 434 . 1 1 73 73 PRO HA H 1 4.480 0.02 . 1 . . . . . . . . 4948 1 435 . 1 1 73 73 PRO HB2 H 1 2.260 0.02 . 2 . . . . . . . . 4948 1 436 . 1 1 73 73 PRO HB3 H 1 2.010 0.02 . 2 . . . . . . . . 4948 1 437 . 1 1 73 73 PRO HD2 H 1 3.820 0.02 . 2 . . . . . . . . 4948 1 438 . 1 1 73 73 PRO HD3 H 1 3.680 0.02 . 2 . . . . . . . . 4948 1 439 . 1 1 74 74 GLY H H 1 7.940 0.02 . 1 . . . . . . . . 4948 1 440 . 1 1 74 74 GLY HA2 H 1 3.850 0.02 . 2 . . . . . . . . 4948 1 441 . 1 1 74 74 GLY HA3 H 1 3.690 0.02 . 2 . . . . . . . . 4948 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 4948 _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_ref_1 _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 . 4948 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 HIS HA H 1 4.730 0.02 . 1 . . . . . . . . 4948 2 2 . 2 2 1 1 HIS HB2 H 1 3.230 0.02 . 1 . . . . . . . . 4948 2 3 . 2 2 1 1 HIS HB3 H 1 3.230 0.02 . 1 . . . . . . . . 4948 2 4 . 2 2 1 1 HIS HD2 H 1 7.530 0.02 . 3 . . . . . . . . 4948 2 5 . 2 2 1 1 HIS HE2 H 1 7.700 0.02 . 3 . . . . . . . . 4948 2 6 . 2 2 1 1 HIS HE1 H 1 7.700 0.02 . 3 . . . . . . . . 4948 2 7 . 2 2 1 1 HIS HD1 H 1 7.530 0.02 . 3 . . . . . . . . 4948 2 8 . 2 2 2 2 ARG H H 1 8.066 0.02 . 1 . . . . . . . . 4948 2 9 . 2 2 2 2 ARG HA H 1 4.210 0.02 . 1 . . . . . . . . 4948 2 10 . 2 2 2 2 ARG HB2 H 1 1.600 0.02 . 1 . . . . . . . . 4948 2 11 . 2 2 2 2 ARG HB3 H 1 1.600 0.02 . 1 . . . . . . . . 4948 2 12 . 2 2 2 2 ARG HG2 H 1 1.410 0.02 . 1 . . . . . . . . 4948 2 13 . 2 2 2 2 ARG HG3 H 1 1.410 0.02 . 1 . . . . . . . . 4948 2 14 . 2 2 2 2 ARG HD2 H 1 3.080 0.02 . 1 . . . . . . . . 4948 2 15 . 2 2 2 2 ARG HD3 H 1 3.080 0.02 . 1 . . . . . . . . 4948 2 16 . 2 2 2 2 ARG HE H 1 7.080 0.02 . 1 . . . . . . . . 4948 2 17 . 2 2 2 2 ARG HH21 H 1 6.740 0.02 . 1 . . . . . . . . 4948 2 18 . 2 2 3 3 TYR H H 1 7.650 0.02 . 1 . . . . . . . . 4948 2 19 . 2 2 3 3 TYR HA H 1 4.690 0.02 . 1 . . . . . . . . 4948 2 20 . 2 2 3 3 TYR HB2 H 1 2.680 0.02 . 2 . . . . . . . . 4948 2 21 . 2 2 3 3 TYR HB3 H 1 2.980 0.02 . 2 . . . . . . . . 4948 2 22 . 2 2 3 3 TYR HD1 H 1 7.680 0.02 . 3 . . . . . . . . 4948 2 23 . 2 2 4 4 TYR H H 1 8.100 0.02 . 1 . . . . . . . . 4948 2 24 . 2 2 4 4 TYR HA H 1 4.560 0.02 . 1 . . . . . . . . 4948 2 25 . 2 2 4 4 TYR HB2 H 1 2.680 0.02 . 1 . . . . . . . . 4948 2 26 . 2 2 4 4 TYR HB3 H 1 2.680 0.02 . 1 . . . . . . . . 4948 2 27 . 2 2 4 4 TYR HD1 H 1 7.610 0.02 . 3 . . . . . . . . 4948 2 28 . 2 2 5 5 GLU H H 1 7.820 0.02 . 1 . . . . . . . . 4948 2 29 . 2 2 5 5 GLU HA H 1 4.280 0.02 . 1 . . . . . . . . 4948 2 30 . 2 2 5 5 GLU HB2 H 1 1.910 0.02 . 2 . . . . . . . . 4948 2 31 . 2 2 5 5 GLU HB3 H 1 2.060 0.02 . 2 . . . . . . . . 4948 2 32 . 2 2 5 5 GLU HG2 H 1 2.240 0.02 . 1 . . . . . . . . 4948 2 33 . 2 2 5 5 GLU HG3 H 1 2.240 0.02 . 1 . . . . . . . . 4948 2 34 . 2 2 6 6 SER H H 1 7.930 0.02 . 1 . . . . . . . . 4948 2 35 . 2 2 6 6 SER HA H 1 4.320 0.02 . 1 . . . . . . . . 4948 2 36 . 2 2 6 6 SER HB2 H 1 3.850 0.02 . 2 . . . . . . . . 4948 2 37 . 2 2 6 6 SER HB3 H 1 3.910 0.02 . 2 . . . . . . . . 4948 2 38 . 2 2 7 7 SER H H 1 7.930 0.02 . 1 . . . . . . . . 4948 2 39 . 2 2 7 7 SER HA H 1 4.320 0.02 . 1 . . . . . . . . 4948 2 40 . 2 2 7 7 SER HB2 H 1 3.850 0.02 . 2 . . . . . . . . 4948 2 41 . 2 2 7 7 SER HB3 H 1 3.910 0.02 . 2 . . . . . . . . 4948 2 42 . 2 2 8 8 LEU H H 1 8.290 0.02 . 1 . . . . . . . . 4948 2 43 . 2 2 8 8 LEU HA H 1 4.440 0.02 . 1 . . . . . . . . 4948 2 44 . 2 2 8 8 LEU HB2 H 1 1.650 0.02 . 2 . . . . . . . . 4948 2 45 . 2 2 8 8 LEU HD11 H 1 0.860 0.02 . 2 . . . . . . . . 4948 2 46 . 2 2 8 8 LEU HD12 H 1 0.860 0.02 . 2 . . . . . . . . 4948 2 47 . 2 2 8 8 LEU HD13 H 1 0.860 0.02 . 2 . . . . . . . . 4948 2 48 . 2 2 8 8 LEU HD21 H 1 0.930 0.02 . 2 . . . . . . . . 4948 2 49 . 2 2 8 8 LEU HD22 H 1 0.930 0.02 . 2 . . . . . . . . 4948 2 50 . 2 2 8 8 LEU HD23 H 1 0.930 0.02 . 2 . . . . . . . . 4948 2 51 . 2 2 9 9 GLU H H 1 8.120 0.02 . 1 . . . . . . . . 4948 2 52 . 2 2 9 9 GLU HA H 1 4.550 0.02 . 1 . . . . . . . . 4948 2 53 . 2 2 9 9 GLU HB2 H 1 1.820 0.02 . 1 . . . . . . . . 4948 2 54 . 2 2 9 9 GLU HB3 H 1 1.820 0.02 . 1 . . . . . . . . 4948 2 55 . 2 2 9 9 GLU HG2 H 1 2.290 0.02 . 1 . . . . . . . . 4948 2 56 . 2 2 9 9 GLU HG3 H 1 2.290 0.02 . 1 . . . . . . . . 4948 2 57 . 2 2 10 10 PRO HA H 1 4.140 0.02 . 1 . . . . . . . . 4948 2 58 . 2 2 10 10 PRO HB2 H 1 2.210 0.02 . 1 . . . . . . . . 4948 2 59 . 2 2 10 10 PRO HB3 H 1 2.210 0.02 . 1 . . . . . . . . 4948 2 60 . 2 2 10 10 PRO HG2 H 1 1.910 0.02 . 1 . . . . . . . . 4948 2 61 . 2 2 10 10 PRO HG3 H 1 1.910 0.02 . 1 . . . . . . . . 4948 2 62 . 2 2 10 10 PRO HD2 H 1 3.410 0.02 . 2 . . . . . . . . 4948 2 63 . 2 2 10 10 PRO HD3 H 1 3.520 0.02 . 2 . . . . . . . . 4948 2 64 . 2 2 11 11 TRP H H 1 7.770 0.02 . 1 . . . . . . . . 4948 2 65 . 2 2 11 11 TRP HA H 1 4.610 0.02 . 1 . . . . . . . . 4948 2 66 . 2 2 11 11 TRP HB2 H 1 3.220 0.02 . 1 . . . . . . . . 4948 2 67 . 2 2 11 11 TRP HB3 H 1 3.220 0.02 . 1 . . . . . . . . 4948 2 68 . 2 2 11 11 TRP HE3 H 1 8.290 0.02 . 3 . . . . . . . . 4948 2 69 . 2 2 12 12 TYR H H 1 7.930 0.02 . 1 . . . . . . . . 4948 2 70 . 2 2 12 12 TYR HA H 1 4.620 0.02 . 1 . . . . . . . . 4948 2 71 . 2 2 12 12 TYR HB2 H 1 2.950 0.02 . 2 . . . . . . . . 4948 2 72 . 2 2 12 12 TYR HB3 H 1 3.120 0.02 . 2 . . . . . . . . 4948 2 73 . 2 2 12 12 TYR HD1 H 1 7.610 0.02 . 3 . . . . . . . . 4948 2 74 . 2 2 13 13 PRO HA H 1 4.400 0.02 . 1 . . . . . . . . 4948 2 75 . 2 2 13 13 PRO HB2 H 1 1.980 0.02 . 2 . . . . . . . . 4948 2 76 . 2 2 13 13 PRO HB3 H 1 2.180 0.02 . 2 . . . . . . . . 4948 2 77 . 2 2 13 13 PRO HG2 H 1 1.760 0.02 . 1 . . . . . . . . 4948 2 78 . 2 2 13 13 PRO HG3 H 1 1.760 0.02 . 1 . . . . . . . . 4948 2 79 . 2 2 13 13 PRO HD2 H 1 3.650 0.02 . 2 . . . . . . . . 4948 2 80 . 2 2 13 13 PRO HD3 H 1 3.760 0.02 . 2 . . . . . . . . 4948 2 81 . 2 2 14 14 ASP H H 1 8.400 0.02 . 1 . . . . . . . . 4948 2 82 . 2 2 14 14 ASP HA H 1 4.550 0.02 . 1 . . . . . . . . 4948 2 83 . 2 2 14 14 ASP HB2 H 1 3.000 0.02 . 2 . . . . . . . . 4948 2 84 . 2 2 14 14 ASP HB3 H 1 3.050 0.02 . 2 . . . . . . . . 4948 2 stop_ save_