################################### # 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 5791 _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 '3D 15N-separated NOESY' 1 $sample_1 . 5791 1 2 '3D 13C-separated NOESY' 1 $sample_1 . 5791 1 3 '13C-15N double-half noesy filter' 1 $sample_1 . 5791 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 3 3 PRO CA C 13 63.250 . . 1 . . . . . . . . 5791 1 2 . 1 1 3 3 PRO HA H 1 4.560 . . 1 . . . . . . . . 5791 1 3 . 1 1 3 3 PRO HB3 H 1 1.940 . . 2 . . . . . . . . 5791 1 4 . 1 1 3 3 PRO HB2 H 1 2.310 . . 2 . . . . . . . . 5791 1 5 . 1 1 3 3 PRO HG3 H 1 2.180 . . 2 . . . . . . . . 5791 1 6 . 1 1 3 3 PRO HG2 H 1 1.980 . . 2 . . . . . . . . 5791 1 7 . 1 1 3 3 PRO HD3 H 1 3.760 . . 2 . . . . . . . . 5791 1 8 . 1 1 3 3 PRO HD2 H 1 3.610 . . 2 . . . . . . . . 5791 1 9 . 1 1 3 3 PRO C C 13 179.420 . . 1 . . . . . . . . 5791 1 10 . 1 1 4 4 VAL N N 15 121.370 . . 1 . . . . . . . . 5791 1 11 . 1 1 4 4 VAL H H 1 8.203 . . 1 . . . . . . . . 5791 1 12 . 1 1 4 4 VAL CA C 13 62.820 . . 1 . . . . . . . . 5791 1 13 . 1 1 4 4 VAL HA H 1 4.374 . . 1 . . . . . . . . 5791 1 14 . 1 1 4 4 VAL HB H 1 2.080 . . 1 . . . . . . . . 5791 1 15 . 1 1 4 4 VAL HG21 H 1 1.130 . . 2 . . . . . . . . 5791 1 16 . 1 1 4 4 VAL HG22 H 1 1.130 . . 2 . . . . . . . . 5791 1 17 . 1 1 4 4 VAL HG23 H 1 1.130 . . 2 . . . . . . . . 5791 1 18 . 1 1 4 4 VAL HG11 H 1 1.040 . . 2 . . . . . . . . 5791 1 19 . 1 1 4 4 VAL HG12 H 1 1.040 . . 2 . . . . . . . . 5791 1 20 . 1 1 4 4 VAL HG13 H 1 1.040 . . 2 . . . . . . . . 5791 1 21 . 1 1 4 4 VAL C C 13 175.950 . . 1 . . . . . . . . 5791 1 22 . 1 1 5 5 THR N N 15 117.500 . . 1 . . . . . . . . 5791 1 23 . 1 1 5 5 THR H H 1 9.409 . . 1 . . . . . . . . 5791 1 24 . 1 1 5 5 THR CA C 13 60.770 . . 1 . . . . . . . . 5791 1 25 . 1 1 5 5 THR HA H 1 5.112 . . 1 . . . . . . . . 5791 1 26 . 1 1 5 5 THR HB H 1 4.920 . . 1 . . . . . . . . 5791 1 27 . 1 1 5 5 THR HG21 H 1 1.436 . . 1 . . . . . . . . 5791 1 28 . 1 1 5 5 THR HG22 H 1 1.436 . . 1 . . . . . . . . 5791 1 29 . 1 1 5 5 THR HG23 H 1 1.436 . . 1 . . . . . . . . 5791 1 30 . 1 1 5 5 THR C C 13 176.700 . . 1 . . . . . . . . 5791 1 31 . 1 1 6 6 LEU N N 15 119.210 . . 1 . . . . . . . . 5791 1 32 . 1 1 6 6 LEU H H 1 9.057 . . 1 . . . . . . . . 5791 1 33 . 1 1 6 6 LEU CA C 13 58.650 . . 1 . . . . . . . . 5791 1 34 . 1 1 6 6 LEU HA H 1 3.658 . . 1 . . . . . . . . 5791 1 35 . 1 1 6 6 LEU HB3 H 1 1.180 . . 2 . . . . . . . . 5791 1 36 . 1 1 6 6 LEU HB2 H 1 1.718 . . 2 . . . . . . . . 5791 1 37 . 1 1 6 6 LEU HG H 1 1.770 . . 1 . . . . . . . . 5791 1 38 . 1 1 6 6 LEU HD11 H 1 0.766 . . 2 . . . . . . . . 5791 1 39 . 1 1 6 6 LEU HD12 H 1 0.766 . . 2 . . . . . . . . 5791 1 40 . 1 1 6 6 LEU HD13 H 1 0.766 . . 2 . . . . . . . . 5791 1 41 . 1 1 6 6 LEU CD2 C 13 41.770 . . 1 . . . . . . . . 5791 1 42 . 1 1 6 6 LEU HD21 H 1 0.378 . . 2 . . . . . . . . 5791 1 43 . 1 1 6 6 LEU HD22 H 1 0.378 . . 2 . . . . . . . . 5791 1 44 . 1 1 6 6 LEU HD23 H 1 0.378 . . 2 . . . . . . . . 5791 1 45 . 1 1 6 6 LEU C C 13 177.900 . . 1 . . . . . . . . 5791 1 46 . 1 1 7 7 TYR N N 15 116.774 . . 1 . . . . . . . . 5791 1 47 . 1 1 7 7 TYR H H 1 7.636 . . 1 . . . . . . . . 5791 1 48 . 1 1 7 7 TYR CA C 13 60.050 . . 1 . . . . . . . . 5791 1 49 . 1 1 7 7 TYR HA H 1 4.170 . . 1 . . . . . . . . 5791 1 50 . 1 1 7 7 TYR HB3 H 1 2.780 . . 2 . . . . . . . . 5791 1 51 . 1 1 7 7 TYR HB2 H 1 3.120 . . 2 . . . . . . . . 5791 1 52 . 1 1 7 7 TYR HD1 H 1 7.054 . . 1 . . . . . . . . 5791 1 53 . 1 1 7 7 TYR HE1 H 1 6.523 . . 1 . . . . . . . . 5791 1 54 . 1 1 7 7 TYR HE2 H 1 6.523 . . 1 . . . . . . . . 5791 1 55 . 1 1 7 7 TYR HD2 H 1 7.054 . . 1 . . . . . . . . 5791 1 56 . 1 1 7 7 TYR C C 13 179.050 . . 1 . . . . . . . . 5791 1 57 . 1 1 8 8 ASP N N 15 119.990 . . 1 . . . . . . . . 5791 1 58 . 1 1 8 8 ASP H H 1 7.540 . . 1 . . . . . . . . 5791 1 59 . 1 1 8 8 ASP CA C 13 56.900 . . 1 . . . . . . . . 5791 1 60 . 1 1 8 8 ASP HA H 1 4.410 . . 1 . . . . . . . . 5791 1 61 . 1 1 8 8 ASP HB3 H 1 2.726 . . 2 . . . . . . . . 5791 1 62 . 1 1 8 8 ASP HB2 H 1 3.174 . . 2 . . . . . . . . 5791 1 63 . 1 1 8 8 ASP C C 13 178.800 . . 1 . . . . . . . . 5791 1 64 . 1 1 9 9 VAL N N 15 119.540 . . 1 . . . . . . . . 5791 1 65 . 1 1 9 9 VAL H H 1 7.505 . . 1 . . . . . . . . 5791 1 66 . 1 1 9 9 VAL CA C 13 64.800 . . 1 . . . . . . . . 5791 1 67 . 1 1 9 9 VAL HA H 1 3.318 . . 1 . . . . . . . . 5791 1 68 . 1 1 9 9 VAL HB H 1 2.050 . . 1 . . . . . . . . 5791 1 69 . 1 1 9 9 VAL HG21 H 1 0.583 . . 2 . . . . . . . . 5791 1 70 . 1 1 9 9 VAL HG22 H 1 0.583 . . 2 . . . . . . . . 5791 1 71 . 1 1 9 9 VAL HG23 H 1 0.583 . . 2 . . . . . . . . 5791 1 72 . 1 1 9 9 VAL HG11 H 1 0.738 . . 2 . . . . . . . . 5791 1 73 . 1 1 9 9 VAL HG12 H 1 0.738 . . 2 . . . . . . . . 5791 1 74 . 1 1 9 9 VAL HG13 H 1 0.738 . . 2 . . . . . . . . 5791 1 75 . 1 1 9 9 VAL C C 13 176.100 . . 1 . . . . . . . . 5791 1 76 . 1 1 10 10 ALA N N 15 121.500 . . 1 . . . . . . . . 5791 1 77 . 1 1 10 10 ALA H H 1 8.042 . . 1 . . . . . . . . 5791 1 78 . 1 1 10 10 ALA CA C 13 55.500 . . 1 . . . . . . . . 5791 1 79 . 1 1 10 10 ALA HA H 1 3.610 . . 1 . . . . . . . . 5791 1 80 . 1 1 10 10 ALA HB1 H 1 1.560 . . 1 . . . . . . . . 5791 1 81 . 1 1 10 10 ALA HB2 H 1 1.560 . . 1 . . . . . . . . 5791 1 82 . 1 1 10 10 ALA HB3 H 1 1.560 . . 1 . . . . . . . . 5791 1 83 . 1 1 10 10 ALA C C 13 179.900 . . 1 . . . . . . . . 5791 1 84 . 1 1 11 11 GLU N N 15 116.560 . . 1 . . . . . . . . 5791 1 85 . 1 1 11 11 GLU H H 1 7.973 . . 1 . . . . . . . . 5791 1 86 . 1 1 11 11 GLU CA C 13 58.970 . . 1 . . . . . . . . 5791 1 87 . 1 1 11 11 GLU HA H 1 4.080 . . 1 . . . . . . . . 5791 1 88 . 1 1 11 11 GLU HB3 H 1 2.140 . . 1 . . . . . . . . 5791 1 89 . 1 1 11 11 GLU HB2 H 1 2.140 . . 1 . . . . . . . . 5791 1 90 . 1 1 11 11 GLU HG3 H 1 2.370 . . 2 . . . . . . . . 5791 1 91 . 1 1 11 11 GLU HG2 H 1 2.430 . . 2 . . . . . . . . 5791 1 92 . 1 1 11 11 GLU C C 13 179.300 . . 1 . . . . . . . . 5791 1 93 . 1 1 12 12 TYR N N 15 120.200 . . 1 . . . . . . . . 5791 1 94 . 1 1 12 12 TYR H H 1 8.138 . . 1 . . . . . . . . 5791 1 95 . 1 1 12 12 TYR CA C 13 61.100 . . 1 . . . . . . . . 5791 1 96 . 1 1 12 12 TYR HA H 1 4.120 . . 1 . . . . . . . . 5791 1 97 . 1 1 12 12 TYR HB3 H 1 2.950 . . 2 . . . . . . . . 5791 1 98 . 1 1 12 12 TYR HB2 H 1 3.210 . . 2 . . . . . . . . 5791 1 99 . 1 1 12 12 TYR HD1 H 1 7.085 . . 1 . . . . . . . . 5791 1 100 . 1 1 12 12 TYR HE1 H 1 6.836 . . 1 . . . . . . . . 5791 1 101 . 1 1 12 12 TYR HE2 H 1 6.836 . . 1 . . . . . . . . 5791 1 102 . 1 1 12 12 TYR HD2 H 1 7.085 . . 1 . . . . . . . . 5791 1 103 . 1 1 12 12 TYR C C 13 177.820 . . 1 . . . . . . . . 5791 1 104 . 1 1 13 13 ALA N N 15 117.400 . . 1 . . . . . . . . 5791 1 105 . 1 1 13 13 ALA H H 1 8.530 . . 1 . . . . . . . . 5791 1 106 . 1 1 13 13 ALA CA C 13 52.450 . . 1 . . . . . . . . 5791 1 107 . 1 1 13 13 ALA HA H 1 4.260 . . 1 . . . . . . . . 5791 1 108 . 1 1 13 13 ALA HB1 H 1 1.350 . . 1 . . . . . . . . 5791 1 109 . 1 1 13 13 ALA HB2 H 1 1.350 . . 1 . . . . . . . . 5791 1 110 . 1 1 13 13 ALA HB3 H 1 1.350 . . 1 . . . . . . . . 5791 1 111 . 1 1 13 13 ALA C C 13 176.300 . . 1 . . . . . . . . 5791 1 112 . 1 1 14 14 GLY N N 15 107.130 . . 1 . . . . . . . . 5791 1 113 . 1 1 14 14 GLY H H 1 8.018 . . 1 . . . . . . . . 5791 1 114 . 1 1 14 14 GLY CA C 13 47.600 . . 1 . . . . . . . . 5791 1 115 . 1 1 14 14 GLY HA3 H 1 3.990 . . 1 . . . . . . . . 5791 1 116 . 1 1 14 14 GLY HA2 H 1 3.990 . . 1 . . . . . . . . 5791 1 117 . 1 1 14 14 GLY C C 13 179.400 . . 1 . . . . . . . . 5791 1 118 . 1 1 15 15 VAL N N 15 111.300 . . 1 . . . . . . . . 5791 1 119 . 1 1 15 15 VAL H H 1 7.823 . . 1 . . . . . . . . 5791 1 120 . 1 1 15 15 VAL CA C 13 58.100 . . 1 . . . . . . . . 5791 1 121 . 1 1 15 15 VAL HA H 1 4.850 . . 1 . . . . . . . . 5791 1 122 . 1 1 15 15 VAL HB H 1 2.160 . . 1 . . . . . . . . 5791 1 123 . 1 1 15 15 VAL HG21 H 1 0.815 . . 2 . . . . . . . . 5791 1 124 . 1 1 15 15 VAL HG22 H 1 0.815 . . 2 . . . . . . . . 5791 1 125 . 1 1 15 15 VAL HG23 H 1 0.815 . . 2 . . . . . . . . 5791 1 126 . 1 1 15 15 VAL HG11 H 1 0.765 . . 2 . . . . . . . . 5791 1 127 . 1 1 15 15 VAL HG12 H 1 0.765 . . 2 . . . . . . . . 5791 1 128 . 1 1 15 15 VAL HG13 H 1 0.765 . . 2 . . . . . . . . 5791 1 129 . 1 1 15 15 VAL C C 13 173.870 . . 1 . . . . . . . . 5791 1 130 . 1 1 16 16 SER N N 15 115.100 . . 1 . . . . . . . . 5791 1 131 . 1 1 16 16 SER H H 1 8.560 . . 1 . . . . . . . . 5791 1 132 . 1 1 16 16 SER CA C 13 58.120 . . 1 . . . . . . . . 5791 1 133 . 1 1 16 16 SER HA H 1 4.470 . . 1 . . . . . . . . 5791 1 134 . 1 1 16 16 SER HB3 H 1 4.050 . . 2 . . . . . . . . 5791 1 135 . 1 1 16 16 SER HB2 H 1 4.420 . . 2 . . . . . . . . 5791 1 136 . 1 1 16 16 SER C C 13 177.830 . . 1 . . . . . . . . 5791 1 137 . 1 1 17 17 TYR N N 15 122.590 . . 1 . . . . . . . . 5791 1 138 . 1 1 17 17 TYR H H 1 9.102 . . 1 . . . . . . . . 5791 1 139 . 1 1 17 17 TYR HA H 1 3.803 . . 1 . . . . . . . . 5791 1 140 . 1 1 17 17 TYR HB3 H 1 2.907 . . 2 . . . . . . . . 5791 1 141 . 1 1 17 17 TYR HB2 H 1 2.976 . . 2 . . . . . . . . 5791 1 142 . 1 1 17 17 TYR HD1 H 1 6.540 . . 1 . . . . . . . . 5791 1 143 . 1 1 17 17 TYR HE1 H 1 6.510 . . 1 . . . . . . . . 5791 1 144 . 1 1 17 17 TYR HE2 H 1 6.510 . . 1 . . . . . . . . 5791 1 145 . 1 1 17 17 TYR HD2 H 1 6.540 . . 1 . . . . . . . . 5791 1 146 . 1 1 17 17 TYR C C 13 176.120 . . 1 . . . . . . . . 5791 1 147 . 1 1 18 18 GLN N N 15 118.300 . . 1 . . . . . . . . 5791 1 148 . 1 1 18 18 GLN H H 1 8.645 . . 1 . . . . . . . . 5791 1 149 . 1 1 18 18 GLN CA C 13 55.950 . . 1 . . . . . . . . 5791 1 150 . 1 1 18 18 GLN HA H 1 3.791 . . 1 . . . . . . . . 5791 1 151 . 1 1 18 18 GLN HB3 H 1 1.974 . . 2 . . . . . . . . 5791 1 152 . 1 1 18 18 GLN HB2 H 1 2.130 . . 2 . . . . . . . . 5791 1 153 . 1 1 18 18 GLN HG3 H 1 2.391 . . 2 . . . . . . . . 5791 1 154 . 1 1 18 18 GLN HG2 H 1 2.443 . . 2 . . . . . . . . 5791 1 155 . 1 1 18 18 GLN NE2 N 15 118.800 . . 1 . . . . . . . . 5791 1 156 . 1 1 18 18 GLN HE21 H 1 7.590 . . 2 . . . . . . . . 5791 1 157 . 1 1 18 18 GLN HE22 H 1 6.960 . . 2 . . . . . . . . 5791 1 158 . 1 1 18 18 GLN C C 13 177.990 . . 1 . . . . . . . . 5791 1 159 . 1 1 19 19 THR N N 15 118.130 . . 1 . . . . . . . . 5791 1 160 . 1 1 19 19 THR H H 1 7.890 . . 1 . . . . . . . . 5791 1 161 . 1 1 19 19 THR CA C 13 66.550 . . 1 . . . . . . . . 5791 1 162 . 1 1 19 19 THR HA H 1 3.780 . . 1 . . . . . . . . 5791 1 163 . 1 1 19 19 THR HB H 1 4.310 . . 1 . . . . . . . . 5791 1 164 . 1 1 19 19 THR HG21 H 1 1.060 . . 1 . . . . . . . . 5791 1 165 . 1 1 19 19 THR HG22 H 1 1.060 . . 1 . . . . . . . . 5791 1 166 . 1 1 19 19 THR HG23 H 1 1.060 . . 1 . . . . . . . . 5791 1 167 . 1 1 19 19 THR C C 13 175.820 . . 1 . . . . . . . . 5791 1 168 . 1 1 20 20 VAL N N 15 120.090 . . 1 . . . . . . . . 5791 1 169 . 1 1 20 20 VAL H H 1 7.680 . . 1 . . . . . . . . 5791 1 170 . 1 1 20 20 VAL CA C 13 67.950 . . 1 . . . . . . . . 5791 1 171 . 1 1 20 20 VAL HA H 1 3.322 . . 1 . . . . . . . . 5791 1 172 . 1 1 20 20 VAL HB H 1 1.860 . . 1 . . . . . . . . 5791 1 173 . 1 1 20 20 VAL HG21 H 1 0.740 . . 2 . . . . . . . . 5791 1 174 . 1 1 20 20 VAL HG22 H 1 0.740 . . 2 . . . . . . . . 5791 1 175 . 1 1 20 20 VAL HG23 H 1 0.740 . . 2 . . . . . . . . 5791 1 176 . 1 1 20 20 VAL CG1 C 13 42.400 . . 1 . . . . . . . . 5791 1 177 . 1 1 20 20 VAL HG11 H 1 0.815 . . 2 . . . . . . . . 5791 1 178 . 1 1 20 20 VAL HG12 H 1 0.815 . . 2 . . . . . . . . 5791 1 179 . 1 1 20 20 VAL HG13 H 1 0.815 . . 2 . . . . . . . . 5791 1 180 . 1 1 20 20 VAL C C 13 176.650 . . 1 . . . . . . . . 5791 1 181 . 1 1 21 21 SER N N 15 113.480 . . 1 . . . . . . . . 5791 1 182 . 1 1 21 21 SER H H 1 8.196 . . 1 . . . . . . . . 5791 1 183 . 1 1 21 21 SER CA C 13 61.850 . . 1 . . . . . . . . 5791 1 184 . 1 1 21 21 SER HA H 1 3.780 . . 1 . . . . . . . . 5791 1 185 . 1 1 21 21 SER HB3 H 1 3.530 . . 2 . . . . . . . . 5791 1 186 . 1 1 21 21 SER HB2 H 1 3.630 . . 2 . . . . . . . . 5791 1 187 . 1 1 21 21 SER C C 13 178.850 . . 1 . . . . . . . . 5791 1 188 . 1 1 22 22 ARG N N 15 120.060 . . 1 . . . . . . . . 5791 1 189 . 1 1 22 22 ARG H H 1 7.910 . . 1 . . . . . . . . 5791 1 190 . 1 1 22 22 ARG CA C 13 60.540 . . 1 . . . . . . . . 5791 1 191 . 1 1 22 22 ARG HA H 1 4.010 . . 1 . . . . . . . . 5791 1 192 . 1 1 22 22 ARG HB3 H 1 1.910 . . 1 . . . . . . . . 5791 1 193 . 1 1 22 22 ARG HB2 H 1 1.910 . . 1 . . . . . . . . 5791 1 194 . 1 1 22 22 ARG HG3 H 1 1.650 . . 1 . . . . . . . . 5791 1 195 . 1 1 22 22 ARG HG2 H 1 1.650 . . 1 . . . . . . . . 5791 1 196 . 1 1 22 22 ARG HD3 H 1 3.140 . . 1 . . . . . . . . 5791 1 197 . 1 1 22 22 ARG HD2 H 1 3.140 . . 1 . . . . . . . . 5791 1 198 . 1 1 22 22 ARG NE N 15 88.100 . . 1 . . . . . . . . 5791 1 199 . 1 1 22 22 ARG HE H 1 7.170 . . 1 . . . . . . . . 5791 1 200 . 1 1 22 22 ARG C C 13 178.300 . . 1 . . . . . . . . 5791 1 201 . 1 1 23 23 VAL N N 15 118.600 . . 1 . . . . . . . . 5791 1 202 . 1 1 23 23 VAL H H 1 7.864 . . 1 . . . . . . . . 5791 1 203 . 1 1 23 23 VAL CA C 13 66.900 . . 1 . . . . . . . . 5791 1 204 . 1 1 23 23 VAL HA H 1 3.530 . . 1 . . . . . . . . 5791 1 205 . 1 1 23 23 VAL HB H 1 2.240 . . 1 . . . . . . . . 5791 1 206 . 1 1 23 23 VAL HG21 H 1 0.970 . . 2 . . . . . . . . 5791 1 207 . 1 1 23 23 VAL HG22 H 1 0.970 . . 2 . . . . . . . . 5791 1 208 . 1 1 23 23 VAL HG23 H 1 0.970 . . 2 . . . . . . . . 5791 1 209 . 1 1 23 23 VAL HG11 H 1 0.950 . . 2 . . . . . . . . 5791 1 210 . 1 1 23 23 VAL HG12 H 1 0.950 . . 2 . . . . . . . . 5791 1 211 . 1 1 23 23 VAL HG13 H 1 0.950 . . 2 . . . . . . . . 5791 1 212 . 1 1 23 23 VAL C C 13 180.400 . . 1 . . . . . . . . 5791 1 213 . 1 1 24 24 VAL N N 15 117.700 . . 1 . . . . . . . . 5791 1 214 . 1 1 24 24 VAL H H 1 8.110 . . 1 . . . . . . . . 5791 1 215 . 1 1 24 24 VAL CA C 13 66.230 . . 1 . . . . . . . . 5791 1 216 . 1 1 24 24 VAL HA H 1 2.120 . . 1 . . . . . . . . 5791 1 217 . 1 1 24 24 VAL HB H 1 2.100 . . 1 . . . . . . . . 5791 1 218 . 1 1 24 24 VAL HG21 H 1 0.987 . . 1 . . . . . . . . 5791 1 219 . 1 1 24 24 VAL HG22 H 1 0.987 . . 1 . . . . . . . . 5791 1 220 . 1 1 24 24 VAL HG23 H 1 0.987 . . 1 . . . . . . . . 5791 1 221 . 1 1 24 24 VAL HG11 H 1 0.987 . . 1 . . . . . . . . 5791 1 222 . 1 1 24 24 VAL HG12 H 1 0.987 . . 1 . . . . . . . . 5791 1 223 . 1 1 24 24 VAL HG13 H 1 0.987 . . 1 . . . . . . . . 5791 1 224 . 1 1 24 24 VAL C C 13 177.060 . . 1 . . . . . . . . 5791 1 225 . 1 1 25 25 ASN N N 15 115.440 . . 1 . . . . . . . . 5791 1 226 . 1 1 25 25 ASN H H 1 8.040 . . 1 . . . . . . . . 5791 1 227 . 1 1 25 25 ASN CA C 13 54.450 . . 1 . . . . . . . . 5791 1 228 . 1 1 25 25 ASN HA H 1 4.680 . . 1 . . . . . . . . 5791 1 229 . 1 1 25 25 ASN HB3 H 1 2.770 . . 2 . . . . . . . . 5791 1 230 . 1 1 25 25 ASN HB2 H 1 2.810 . . 2 . . . . . . . . 5791 1 231 . 1 1 25 25 ASN ND2 N 15 113.580 . . 1 . . . . . . . . 5791 1 232 . 1 1 25 25 ASN HD21 H 1 7.440 . . 2 . . . . . . . . 5791 1 233 . 1 1 25 25 ASN HD22 H 1 6.979 . . 2 . . . . . . . . 5791 1 234 . 1 1 25 25 ASN C C 13 173.340 . . 1 . . . . . . . . 5791 1 235 . 1 1 26 26 GLN N N 15 117.650 . . 1 . . . . . . . . 5791 1 236 . 1 1 26 26 GLN H H 1 8.202 . . 1 . . . . . . . . 5791 1 237 . 1 1 26 26 GLN CA C 13 56.200 . . 1 . . . . . . . . 5791 1 238 . 1 1 26 26 GLN HA H 1 4.230 . . 1 . . . . . . . . 5791 1 239 . 1 1 26 26 GLN HB3 H 1 2.310 . . 2 . . . . . . . . 5791 1 240 . 1 1 26 26 GLN HB2 H 1 2.017 . . 2 . . . . . . . . 5791 1 241 . 1 1 26 26 GLN HG3 H 1 2.240 . . 1 . . . . . . . . 5791 1 242 . 1 1 26 26 GLN HG2 H 1 2.240 . . 1 . . . . . . . . 5791 1 243 . 1 1 26 26 GLN NE2 N 15 118.750 . . 1 . . . . . . . . 5791 1 244 . 1 1 26 26 GLN HE21 H 1 7.460 . . 2 . . . . . . . . 5791 1 245 . 1 1 26 26 GLN HE22 H 1 6.790 . . 2 . . . . . . . . 5791 1 246 . 1 1 26 26 GLN C C 13 175.210 . . 1 . . . . . . . . 5791 1 247 . 1 1 27 27 ALA N N 15 121.400 . . 1 . . . . . . . . 5791 1 248 . 1 1 27 27 ALA H H 1 8.290 . . 1 . . . . . . . . 5791 1 249 . 1 1 27 27 ALA CA C 13 52.100 . . 1 . . . . . . . . 5791 1 250 . 1 1 27 27 ALA HA H 1 4.230 . . 1 . . . . . . . . 5791 1 251 . 1 1 27 27 ALA HB1 H 1 1.420 . . 1 . . . . . . . . 5791 1 252 . 1 1 27 27 ALA HB2 H 1 1.420 . . 1 . . . . . . . . 5791 1 253 . 1 1 27 27 ALA HB3 H 1 1.420 . . 1 . . . . . . . . 5791 1 254 . 1 1 27 27 ALA C C 13 178.500 . . 1 . . . . . . . . 5791 1 255 . 1 1 28 28 SER N N 15 112.540 . . 1 . . . . . . . . 5791 1 256 . 1 1 28 28 SER H H 1 8.160 . . 1 . . . . . . . . 5791 1 257 . 1 1 28 28 SER CA C 13 59.240 . . 1 . . . . . . . . 5791 1 258 . 1 1 28 28 SER HA H 1 4.310 . . 1 . . . . . . . . 5791 1 259 . 1 1 28 28 SER HB3 H 1 3.750 . . 1 . . . . . . . . 5791 1 260 . 1 1 28 28 SER HB2 H 1 3.750 . . 1 . . . . . . . . 5791 1 261 . 1 1 28 28 SER C C 13 174.750 . . 1 . . . . . . . . 5791 1 262 . 1 1 29 29 HIS N N 15 116.830 . . 1 . . . . . . . . 5791 1 263 . 1 1 29 29 HIS H H 1 8.530 . . 1 . . . . . . . . 5791 1 264 . 1 1 29 29 HIS CA C 13 55.100 . . 1 . . . . . . . . 5791 1 265 . 1 1 29 29 HIS HA H 1 4.590 . . 1 . . . . . . . . 5791 1 266 . 1 1 29 29 HIS HB3 H 1 3.210 . . 2 . . . . . . . . 5791 1 267 . 1 1 29 29 HIS HB2 H 1 3.370 . . 2 . . . . . . . . 5791 1 268 . 1 1 29 29 HIS HD2 H 1 7.280 . . 3 . . . . . . . . 5791 1 269 . 1 1 29 29 HIS HE1 H 1 8.760 . . 1 . . . . . . . . 5791 1 270 . 1 1 29 29 HIS C C 13 173.350 . . 1 . . . . . . . . 5791 1 271 . 1 1 30 30 VAL N N 15 119.440 . . 1 . . . . . . . . 5791 1 272 . 1 1 30 30 VAL H H 1 7.590 . . 1 . . . . . . . . 5791 1 273 . 1 1 30 30 VAL CA C 13 60.100 . . 1 . . . . . . . . 5791 1 274 . 1 1 30 30 VAL HA H 1 4.260 . . 1 . . . . . . . . 5791 1 275 . 1 1 30 30 VAL HB H 1 1.924 . . 1 . . . . . . . . 5791 1 276 . 1 1 30 30 VAL HG21 H 1 0.840 . . 2 . . . . . . . . 5791 1 277 . 1 1 30 30 VAL HG22 H 1 0.840 . . 2 . . . . . . . . 5791 1 278 . 1 1 30 30 VAL HG23 H 1 0.840 . . 2 . . . . . . . . 5791 1 279 . 1 1 30 30 VAL HG11 H 1 0.976 . . 2 . . . . . . . . 5791 1 280 . 1 1 30 30 VAL HG12 H 1 0.976 . . 2 . . . . . . . . 5791 1 281 . 1 1 30 30 VAL HG13 H 1 0.976 . . 2 . . . . . . . . 5791 1 282 . 1 1 30 30 VAL C C 13 177.150 . . 1 . . . . . . . . 5791 1 283 . 1 1 31 31 SER N N 15 122.970 . . 1 . . . . . . . . 5791 1 284 . 1 1 31 31 SER H H 1 8.930 . . 1 . . . . . . . . 5791 1 285 . 1 1 31 31 SER CA C 13 58.700 . . 1 . . . . . . . . 5791 1 286 . 1 1 31 31 SER HA H 1 4.330 . . 1 . . . . . . . . 5791 1 287 . 1 1 31 31 SER HB3 H 1 4.020 . . 2 . . . . . . . . 5791 1 288 . 1 1 31 31 SER HB2 H 1 4.240 . . 2 . . . . . . . . 5791 1 289 . 1 1 31 31 SER C C 13 174.320 . . 1 . . . . . . . . 5791 1 290 . 1 1 32 32 ALA N N 15 126.870 . . 1 . . . . . . . . 5791 1 291 . 1 1 32 32 ALA H H 1 8.930 . . 1 . . . . . . . . 5791 1 292 . 1 1 32 32 ALA CA C 13 56.200 . . 1 . . . . . . . . 5791 1 293 . 1 1 32 32 ALA HA H 1 4.100 . . 1 . . . . . . . . 5791 1 294 . 1 1 32 32 ALA HB1 H 1 1.524 . . 1 . . . . . . . . 5791 1 295 . 1 1 32 32 ALA HB2 H 1 1.524 . . 1 . . . . . . . . 5791 1 296 . 1 1 32 32 ALA HB3 H 1 1.524 . . 1 . . . . . . . . 5791 1 297 . 1 1 32 32 ALA C C 13 180.100 . . 1 . . . . . . . . 5791 1 298 . 1 1 33 33 LYS N N 15 116.440 . . 1 . . . . . . . . 5791 1 299 . 1 1 33 33 LYS H H 1 8.376 . . 1 . . . . . . . . 5791 1 300 . 1 1 33 33 LYS CA C 13 58.600 . . 1 . . . . . . . . 5791 1 301 . 1 1 33 33 LYS HA H 1 4.080 . . 1 . . . . . . . . 5791 1 302 . 1 1 33 33 LYS HB3 H 1 1.780 . . 2 . . . . . . . . 5791 1 303 . 1 1 33 33 LYS HB2 H 1 1.870 . . 2 . . . . . . . . 5791 1 304 . 1 1 33 33 LYS HG3 H 1 1.484 . . 1 . . . . . . . . 5791 1 305 . 1 1 33 33 LYS HG2 H 1 1.484 . . 1 . . . . . . . . 5791 1 306 . 1 1 33 33 LYS HD3 H 1 1.550 . . 1 . . . . . . . . 5791 1 307 . 1 1 33 33 LYS HD2 H 1 1.550 . . 1 . . . . . . . . 5791 1 308 . 1 1 33 33 LYS HE3 H 1 3.102 . . 1 . . . . . . . . 5791 1 309 . 1 1 33 33 LYS HE2 H 1 3.102 . . 1 . . . . . . . . 5791 1 310 . 1 1 33 33 LYS C C 13 178.500 . . 1 . . . . . . . . 5791 1 311 . 1 1 34 34 THR N N 15 118.320 . . 1 . . . . . . . . 5791 1 312 . 1 1 34 34 THR H H 1 7.599 . . 1 . . . . . . . . 5791 1 313 . 1 1 34 34 THR CA C 13 65.800 . . 1 . . . . . . . . 5791 1 314 . 1 1 34 34 THR HA H 1 3.806 . . 1 . . . . . . . . 5791 1 315 . 1 1 34 34 THR HB H 1 4.140 . . 1 . . . . . . . . 5791 1 316 . 1 1 34 34 THR HG21 H 1 1.050 . . 1 . . . . . . . . 5791 1 317 . 1 1 34 34 THR HG22 H 1 1.050 . . 1 . . . . . . . . 5791 1 318 . 1 1 34 34 THR HG23 H 1 1.050 . . 1 . . . . . . . . 5791 1 319 . 1 1 34 34 THR C C 13 175.100 . . 1 . . . . . . . . 5791 1 320 . 1 1 35 35 ARG N N 15 121.810 . . 1 . . . . . . . . 5791 1 321 . 1 1 35 35 ARG H H 1 8.480 . . 1 . . . . . . . . 5791 1 322 . 1 1 35 35 ARG CA C 13 60.300 . . 1 . . . . . . . . 5791 1 323 . 1 1 35 35 ARG HA H 1 3.700 . . 1 . . . . . . . . 5791 1 324 . 1 1 35 35 ARG HB3 H 1 1.751 . . 2 . . . . . . . . 5791 1 325 . 1 1 35 35 ARG HB2 H 1 1.954 . . 2 . . . . . . . . 5791 1 326 . 1 1 35 35 ARG HG3 H 1 1.540 . . 1 . . . . . . . . 5791 1 327 . 1 1 35 35 ARG HG2 H 1 1.540 . . 1 . . . . . . . . 5791 1 328 . 1 1 35 35 ARG HD3 H 1 3.216 . . 1 . . . . . . . . 5791 1 329 . 1 1 35 35 ARG HD2 H 1 3.216 . . 1 . . . . . . . . 5791 1 330 . 1 1 35 35 ARG NE N 15 88.700 . . 1 . . . . . . . . 5791 1 331 . 1 1 35 35 ARG HE H 1 7.410 . . 1 . . . . . . . . 5791 1 332 . 1 1 35 35 ARG C C 13 177.950 . . 1 . . . . . . . . 5791 1 333 . 1 1 36 36 GLU N N 15 117.260 . . 1 . . . . . . . . 5791 1 334 . 1 1 36 36 GLU H H 1 8.357 . . 1 . . . . . . . . 5791 1 335 . 1 1 36 36 GLU CA C 13 59.500 . . 1 . . . . . . . . 5791 1 336 . 1 1 36 36 GLU HA H 1 4.050 . . 1 . . . . . . . . 5791 1 337 . 1 1 36 36 GLU HB3 H 1 2.110 . . 1 . . . . . . . . 5791 1 338 . 1 1 36 36 GLU HB2 H 1 2.110 . . 1 . . . . . . . . 5791 1 339 . 1 1 36 36 GLU HG3 H 1 4.311 . . 2 . . . . . . . . 5791 1 340 . 1 1 36 36 GLU HG2 H 1 2.475 . . 2 . . . . . . . . 5791 1 341 . 1 1 36 36 GLU C C 13 179.200 . . 1 . . . . . . . . 5791 1 342 . 1 1 37 37 LYS N N 15 119.380 . . 1 . . . . . . . . 5791 1 343 . 1 1 37 37 LYS H H 1 7.703 . . 1 . . . . . . . . 5791 1 344 . 1 1 37 37 LYS CA C 13 59.300 . . 1 . . . . . . . . 5791 1 345 . 1 1 37 37 LYS HA H 1 4.170 . . 1 . . . . . . . . 5791 1 346 . 1 1 37 37 LYS HB3 H 1 1.950 . . 2 . . . . . . . . 5791 1 347 . 1 1 37 37 LYS HB2 H 1 2.050 . . 2 . . . . . . . . 5791 1 348 . 1 1 37 37 LYS HG3 H 1 1.492 . . 2 . . . . . . . . 5791 1 349 . 1 1 37 37 LYS HG2 H 1 1.541 . . 2 . . . . . . . . 5791 1 350 . 1 1 37 37 LYS HD3 H 1 1.654 . . 1 . . . . . . . . 5791 1 351 . 1 1 37 37 LYS HD2 H 1 1.654 . . 1 . . . . . . . . 5791 1 352 . 1 1 37 37 LYS HE3 H 1 2.981 . . 1 . . . . . . . . 5791 1 353 . 1 1 37 37 LYS HE2 H 1 2.981 . . 1 . . . . . . . . 5791 1 354 . 1 1 37 37 LYS C C 13 179.540 . . 1 . . . . . . . . 5791 1 355 . 1 1 38 38 VAL N N 15 119.790 . . 1 . . . . . . . . 5791 1 356 . 1 1 38 38 VAL H H 1 8.122 . . 1 . . . . . . . . 5791 1 357 . 1 1 38 38 VAL CA C 13 67.160 . . 1 . . . . . . . . 5791 1 358 . 1 1 38 38 VAL HA H 1 3.430 . . 1 . . . . . . . . 5791 1 359 . 1 1 38 38 VAL HB H 1 2.180 . . 1 . . . . . . . . 5791 1 360 . 1 1 38 38 VAL HG21 H 1 0.880 . . 2 . . . . . . . . 5791 1 361 . 1 1 38 38 VAL HG22 H 1 0.880 . . 2 . . . . . . . . 5791 1 362 . 1 1 38 38 VAL HG23 H 1 0.880 . . 2 . . . . . . . . 5791 1 363 . 1 1 38 38 VAL HG11 H 1 0.853 . . 2 . . . . . . . . 5791 1 364 . 1 1 38 38 VAL HG12 H 1 0.853 . . 2 . . . . . . . . 5791 1 365 . 1 1 38 38 VAL HG13 H 1 0.853 . . 2 . . . . . . . . 5791 1 366 . 1 1 38 38 VAL C C 13 177.300 . . 1 . . . . . . . . 5791 1 367 . 1 1 39 39 GLU N N 15 119.900 . . 1 . . . . . . . . 5791 1 368 . 1 1 39 39 GLU H H 1 9.005 . . 1 . . . . . . . . 5791 1 369 . 1 1 39 39 GLU CA C 13 60.200 . . 1 . . . . . . . . 5791 1 370 . 1 1 39 39 GLU HA H 1 4.020 . . 1 . . . . . . . . 5791 1 371 . 1 1 39 39 GLU HB3 H 1 2.112 . . 1 . . . . . . . . 5791 1 372 . 1 1 39 39 GLU HB2 H 1 2.112 . . 1 . . . . . . . . 5791 1 373 . 1 1 39 39 GLU HG3 H 1 1.990 . . 2 . . . . . . . . 5791 1 374 . 1 1 39 39 GLU HG2 H 1 2.435 . . 2 . . . . . . . . 5791 1 375 . 1 1 39 39 GLU C C 13 180.800 . . 1 . . . . . . . . 5791 1 376 . 1 1 40 40 ALA N N 15 122.300 . . 1 . . . . . . . . 5791 1 377 . 1 1 40 40 ALA H H 1 8.330 . . 1 . . . . . . . . 5791 1 378 . 1 1 40 40 ALA CA C 13 54.850 . . 1 . . . . . . . . 5791 1 379 . 1 1 40 40 ALA HA H 1 4.260 . . 1 . . . . . . . . 5791 1 380 . 1 1 40 40 ALA HB1 H 1 1.570 . . 1 . . . . . . . . 5791 1 381 . 1 1 40 40 ALA HB2 H 1 1.570 . . 1 . . . . . . . . 5791 1 382 . 1 1 40 40 ALA HB3 H 1 1.570 . . 1 . . . . . . . . 5791 1 383 . 1 1 40 40 ALA C C 13 180.020 . . 1 . . . . . . . . 5791 1 384 . 1 1 41 41 ALA N N 15 121.100 . . 1 . . . . . . . . 5791 1 385 . 1 1 41 41 ALA H H 1 7.640 . . 1 . . . . . . . . 5791 1 386 . 1 1 41 41 ALA CA C 13 54.860 . . 1 . . . . . . . . 5791 1 387 . 1 1 41 41 ALA HA H 1 4.101 . . 1 . . . . . . . . 5791 1 388 . 1 1 41 41 ALA HB1 H 1 1.720 . . 1 . . . . . . . . 5791 1 389 . 1 1 41 41 ALA HB2 H 1 1.720 . . 1 . . . . . . . . 5791 1 390 . 1 1 41 41 ALA HB3 H 1 1.720 . . 1 . . . . . . . . 5791 1 391 . 1 1 41 41 ALA C C 13 178.650 . . 1 . . . . . . . . 5791 1 392 . 1 1 42 42 MET N N 15 115.330 . . 1 . . . . . . . . 5791 1 393 . 1 1 42 42 MET H H 1 8.410 . . 1 . . . . . . . . 5791 1 394 . 1 1 42 42 MET CA C 13 60.200 . . 1 . . . . . . . . 5791 1 395 . 1 1 42 42 MET HA H 1 3.720 . . 1 . . . . . . . . 5791 1 396 . 1 1 42 42 MET HB3 H 1 1.980 . . 2 . . . . . . . . 5791 1 397 . 1 1 42 42 MET HB2 H 1 2.275 . . 2 . . . . . . . . 5791 1 398 . 1 1 42 42 MET HG3 H 1 2.410 . . 2 . . . . . . . . 5791 1 399 . 1 1 42 42 MET HG2 H 1 2.834 . . 2 . . . . . . . . 5791 1 400 . 1 1 42 42 MET HE1 H 1 1.710 . . 1 . . . . . . . . 5791 1 401 . 1 1 42 42 MET HE2 H 1 1.710 . . 1 . . . . . . . . 5791 1 402 . 1 1 42 42 MET HE3 H 1 1.710 . . 1 . . . . . . . . 5791 1 403 . 1 1 42 42 MET C C 13 178.060 . . 1 . . . . . . . . 5791 1 404 . 1 1 43 43 ALA N N 15 119.950 . . 1 . . . . . . . . 5791 1 405 . 1 1 43 43 ALA H H 1 7.800 . . 1 . . . . . . . . 5791 1 406 . 1 1 43 43 ALA CA C 13 54.240 . . 1 . . . . . . . . 5791 1 407 . 1 1 43 43 ALA HA H 1 4.220 . . 1 . . . . . . . . 5791 1 408 . 1 1 43 43 ALA HB1 H 1 1.506 . . 1 . . . . . . . . 5791 1 409 . 1 1 43 43 ALA HB2 H 1 1.506 . . 1 . . . . . . . . 5791 1 410 . 1 1 43 43 ALA HB3 H 1 1.506 . . 1 . . . . . . . . 5791 1 411 . 1 1 43 43 ALA C C 13 180.200 . . 1 . . . . . . . . 5791 1 412 . 1 1 44 44 GLU N N 15 119.220 . . 1 . . . . . . . . 5791 1 413 . 1 1 44 44 GLU H H 1 8.283 . . 1 . . . . . . . . 5791 1 414 . 1 1 44 44 GLU CA C 13 58.500 . . 1 . . . . . . . . 5791 1 415 . 1 1 44 44 GLU HA H 1 3.980 . . 1 . . . . . . . . 5791 1 416 . 1 1 44 44 GLU HB3 H 1 1.940 . . 2 . . . . . . . . 5791 1 417 . 1 1 44 44 GLU HB2 H 1 2.070 . . 2 . . . . . . . . 5791 1 418 . 1 1 44 44 GLU HG3 H 1 2.410 . . 1 . . . . . . . . 5791 1 419 . 1 1 44 44 GLU HG2 H 1 2.410 . . 1 . . . . . . . . 5791 1 420 . 1 1 44 44 GLU C C 13 178.100 . . 1 . . . . . . . . 5791 1 421 . 1 1 45 45 LEU N N 15 115.200 . . 1 . . . . . . . . 5791 1 422 . 1 1 45 45 LEU H H 1 7.660 . . 1 . . . . . . . . 5791 1 423 . 1 1 45 45 LEU CA C 13 54.200 . . 1 . . . . . . . . 5791 1 424 . 1 1 45 45 LEU HA H 1 4.138 . . 1 . . . . . . . . 5791 1 425 . 1 1 45 45 LEU HB3 H 1 1.491 . . 2 . . . . . . . . 5791 1 426 . 1 1 45 45 LEU HB2 H 1 1.573 . . 2 . . . . . . . . 5791 1 427 . 1 1 45 45 LEU HG H 1 1.234 . . 1 . . . . . . . . 5791 1 428 . 1 1 45 45 LEU HD11 H 1 0.480 . . 2 . . . . . . . . 5791 1 429 . 1 1 45 45 LEU HD12 H 1 0.480 . . 2 . . . . . . . . 5791 1 430 . 1 1 45 45 LEU HD13 H 1 0.480 . . 2 . . . . . . . . 5791 1 431 . 1 1 45 45 LEU HD21 H 1 0.446 . . 2 . . . . . . . . 5791 1 432 . 1 1 45 45 LEU HD22 H 1 0.446 . . 2 . . . . . . . . 5791 1 433 . 1 1 45 45 LEU HD23 H 1 0.446 . . 2 . . . . . . . . 5791 1 434 . 1 1 45 45 LEU C C 13 175.850 . . 1 . . . . . . . . 5791 1 435 . 1 1 46 46 ASN N N 15 115.700 . . 1 . . . . . . . . 5791 1 436 . 1 1 46 46 ASN H H 1 7.770 . . 1 . . . . . . . . 5791 1 437 . 1 1 46 46 ASN CA C 13 53.450 . . 1 . . . . . . . . 5791 1 438 . 1 1 46 46 ASN HA H 1 4.190 . . 1 . . . . . . . . 5791 1 439 . 1 1 46 46 ASN HB3 H 1 2.690 . . 2 . . . . . . . . 5791 1 440 . 1 1 46 46 ASN HB2 H 1 3.110 . . 2 . . . . . . . . 5791 1 441 . 1 1 46 46 ASN ND2 N 15 111.450 . . 1 . . . . . . . . 5791 1 442 . 1 1 46 46 ASN HD21 H 1 7.382 . . 2 . . . . . . . . 5791 1 443 . 1 1 46 46 ASN HD22 H 1 6.743 . . 2 . . . . . . . . 5791 1 444 . 1 1 46 46 ASN C C 13 174.020 . . 1 . . . . . . . . 5791 1 445 . 1 1 47 47 TYR N N 15 118.680 . . 1 . . . . . . . . 5791 1 446 . 1 1 47 47 TYR H H 1 8.367 . . 1 . . . . . . . . 5791 1 447 . 1 1 47 47 TYR CA C 13 58.100 . . 1 . . . . . . . . 5791 1 448 . 1 1 47 47 TYR HA H 1 4.138 . . 1 . . . . . . . . 5791 1 449 . 1 1 47 47 TYR HB3 H 1 2.511 . . 2 . . . . . . . . 5791 1 450 . 1 1 47 47 TYR HB2 H 1 2.596 . . 2 . . . . . . . . 5791 1 451 . 1 1 47 47 TYR HD1 H 1 6.793 . . 1 . . . . . . . . 5791 1 452 . 1 1 47 47 TYR HE1 H 1 6.640 . . 1 . . . . . . . . 5791 1 453 . 1 1 47 47 TYR HE2 H 1 6.640 . . 1 . . . . . . . . 5791 1 454 . 1 1 47 47 TYR HD2 H 1 6.793 . . 1 . . . . . . . . 5791 1 455 . 1 1 47 47 TYR C C 13 173.100 . . 1 . . . . . . . . 5791 1 456 . 1 1 48 48 ILE N N 15 128.300 . . 1 . . . . . . . . 5791 1 457 . 1 1 48 48 ILE H H 1 7.616 . . 1 . . . . . . . . 5791 1 458 . 1 1 48 48 ILE CA C 13 56.900 . . 1 . . . . . . . . 5791 1 459 . 1 1 48 48 ILE HA H 1 4.295 . . 1 . . . . . . . . 5791 1 460 . 1 1 48 48 ILE HB H 1 1.592 . . 1 . . . . . . . . 5791 1 461 . 1 1 48 48 ILE HG13 H 1 0.975 . . 1 . . . . . . . . 5791 1 462 . 1 1 48 48 ILE HG12 H 1 1.360 . . 1 . . . . . . . . 5791 1 463 . 1 1 48 48 ILE HD11 H 1 0.734 . . 1 . . . . . . . . 5791 1 464 . 1 1 48 48 ILE HD12 H 1 0.734 . . 1 . . . . . . . . 5791 1 465 . 1 1 48 48 ILE HD13 H 1 0.734 . . 1 . . . . . . . . 5791 1 466 . 1 1 48 48 ILE HG21 H 1 0.765 . . 1 . . . . . . . . 5791 1 467 . 1 1 48 48 ILE HG22 H 1 0.765 . . 1 . . . . . . . . 5791 1 468 . 1 1 48 48 ILE HG23 H 1 0.765 . . 1 . . . . . . . . 5791 1 469 . 1 1 49 49 PRO HA H 1 4.246 . . 1 . . . . . . . . 5791 1 470 . 1 1 49 49 PRO HB3 H 1 1.931 . . 2 . . . . . . . . 5791 1 471 . 1 1 49 49 PRO HB2 H 1 2.287 . . 2 . . . . . . . . 5791 1 472 . 1 1 49 49 PRO HG3 H 1 1.973 . . 2 . . . . . . . . 5791 1 473 . 1 1 49 49 PRO HG2 H 1 2.015 . . 2 . . . . . . . . 5791 1 474 . 1 1 49 49 PRO HD3 H 1 3.654 . . 1 . . . . . . . . 5791 1 475 . 1 1 49 49 PRO HD2 H 1 3.654 . . 1 . . . . . . . . 5791 1 476 . 1 1 49 49 PRO C C 13 174.100 . . 1 . . . . . . . . 5791 1 477 . 1 1 50 50 ASN N N 15 118.670 . . 1 . . . . . . . . 5791 1 478 . 1 1 50 50 ASN H H 1 8.364 . . 1 . . . . . . . . 5791 1 479 . 1 1 50 50 ASN CA C 13 50.850 . . 1 . . . . . . . . 5791 1 480 . 1 1 50 50 ASN HA H 1 4.597 . . 1 . . . . . . . . 5791 1 481 . 1 1 50 50 ASN HB3 H 1 2.775 . . 2 . . . . . . . . 5791 1 482 . 1 1 50 50 ASN HB2 H 1 2.854 . . 2 . . . . . . . . 5791 1 483 . 1 1 50 50 ASN ND2 N 15 112.910 . . 1 . . . . . . . . 5791 1 484 . 1 1 50 50 ASN HD21 H 1 7.610 . . 2 . . . . . . . . 5791 1 485 . 1 1 50 50 ASN HD22 H 1 6.916 . . 2 . . . . . . . . 5791 1 486 . 1 1 50 50 ASN C C 13 173.200 . . 1 . . . . . . . . 5791 1 487 . 1 1 51 51 ARG N N 15 120.970 . . 1 . . . . . . . . 5791 1 488 . 1 1 51 51 ARG H H 1 8.360 . . 1 . . . . . . . . 5791 1 489 . 1 1 51 51 ARG CA C 13 55.650 . . 1 . . . . . . . . 5791 1 490 . 1 1 51 51 ARG HA H 1 4.313 . . 1 . . . . . . . . 5791 1 491 . 1 1 51 51 ARG HB3 H 1 1.805 . . 2 . . . . . . . . 5791 1 492 . 1 1 51 51 ARG HB2 H 1 1.906 . . 2 . . . . . . . . 5791 1 493 . 1 1 51 51 ARG HG3 H 1 1.658 . . 1 . . . . . . . . 5791 1 494 . 1 1 51 51 ARG HG2 H 1 1.658 . . 1 . . . . . . . . 5791 1 495 . 1 1 51 51 ARG HD3 H 1 3.167 . . 1 . . . . . . . . 5791 1 496 . 1 1 51 51 ARG HD2 H 1 3.167 . . 1 . . . . . . . . 5791 1 497 . 1 1 51 51 ARG NE N 15 88.250 . . 1 . . . . . . . . 5791 1 498 . 1 1 51 51 ARG HE H 1 7.214 . . 1 . . . . . . . . 5791 1 499 . 1 1 51 51 ARG C C 13 175.850 . . 1 . . . . . . . . 5791 1 500 . 1 1 52 52 CYS N N 15 118.790 . . 1 . . . . . . . . 5791 1 501 . 1 1 52 52 CYS H H 1 8.389 . . 1 . . . . . . . . 5791 1 502 . 1 1 52 52 CYS CA C 13 53.800 . . 1 . . . . . . . . 5791 1 503 . 1 1 52 52 CYS HA H 1 4.753 . . 1 . . . . . . . . 5791 1 504 . 1 1 52 52 CYS HB3 H 1 3.041 . . 2 . . . . . . . . 5791 1 505 . 1 1 52 52 CYS HB2 H 1 3.278 . . 2 . . . . . . . . 5791 1 506 . 1 1 52 52 CYS C C 13 174.300 . . 1 . . . . . . . . 5791 1 507 . 1 1 53 53 ALA N N 15 124.370 . . 1 . . . . . . . . 5791 1 508 . 1 1 53 53 ALA H H 1 8.184 . . 1 . . . . . . . . 5791 1 509 . 1 1 53 53 ALA CA C 13 51.540 . . 1 . . . . . . . . 5791 1 510 . 1 1 53 53 ALA HA H 1 4.308 . . 1 . . . . . . . . 5791 1 511 . 1 1 53 53 ALA HB1 H 1 1.446 . . 1 . . . . . . . . 5791 1 512 . 1 1 53 53 ALA HB2 H 1 1.446 . . 1 . . . . . . . . 5791 1 513 . 1 1 53 53 ALA HB3 H 1 1.446 . . 1 . . . . . . . . 5791 1 514 . 1 1 53 53 ALA C C 13 175.800 . . 1 . . . . . . . . 5791 1 515 . 1 1 54 54 GLN N N 15 118.780 . . 1 . . . . . . . . 5791 1 516 . 1 1 54 54 GLN H H 1 8.216 . . 1 . . . . . . . . 5791 1 517 . 1 1 54 54 GLN CA C 13 55.950 . . 1 . . . . . . . . 5791 1 518 . 1 1 54 54 GLN HA H 1 4.231 . . 1 . . . . . . . . 5791 1 519 . 1 1 54 54 GLN HB3 H 1 1.993 . . 2 . . . . . . . . 5791 1 520 . 1 1 54 54 GLN HB2 H 1 2.076 . . 2 . . . . . . . . 5791 1 521 . 1 1 54 54 GLN HG3 H 1 2.356 . . 1 . . . . . . . . 5791 1 522 . 1 1 54 54 GLN HG2 H 1 2.356 . . 1 . . . . . . . . 5791 1 523 . 1 1 54 54 GLN NE2 N 15 113.850 . . 1 . . . . . . . . 5791 1 524 . 1 1 54 54 GLN HE21 H 1 6.857 . . 2 . . . . . . . . 5791 1 525 . 1 1 54 54 GLN HE22 H 1 7.534 . . 2 . . . . . . . . 5791 1 526 . 1 1 54 54 GLN C C 13 174.700 . . 1 . . . . . . . . 5791 1 527 . 1 1 55 55 GLN N N 15 120.360 . . 1 . . . . . . . . 5791 1 528 . 1 1 55 55 GLN H H 1 8.256 . . 1 . . . . . . . . 5791 1 529 . 1 1 55 55 GLN CA C 13 55.650 . . 1 . . . . . . . . 5791 1 530 . 1 1 55 55 GLN HA H 1 4.303 . . 1 . . . . . . . . 5791 1 531 . 1 1 55 55 GLN HB3 H 1 1.978 . . 2 . . . . . . . . 5791 1 532 . 1 1 55 55 GLN HB2 H 1 2.079 . . 2 . . . . . . . . 5791 1 533 . 1 1 55 55 GLN HG3 H 1 2.349 . . 1 . . . . . . . . 5791 1 534 . 1 1 55 55 GLN HG2 H 1 2.349 . . 1 . . . . . . . . 5791 1 535 . 1 1 55 55 GLN NE2 N 15 112.320 . . 1 . . . . . . . . 5791 1 536 . 1 1 55 55 GLN HE21 H 1 7.529 . . 2 . . . . . . . . 5791 1 537 . 1 1 55 55 GLN HE22 H 1 6.846 . . 2 . . . . . . . . 5791 1 538 . 1 1 55 55 GLN C C 13 173.800 . . 1 . . . . . . . . 5791 1 539 . 1 1 56 56 LEU N N 15 122.220 . . 1 . . . . . . . . 5791 1 540 . 1 1 56 56 LEU H H 1 8.140 . . 1 . . . . . . . . 5791 1 541 . 1 1 56 56 LEU CA C 13 56.800 . . 1 . . . . . . . . 5791 1 542 . 1 1 56 56 LEU HA H 1 4.334 . . 1 . . . . . . . . 5791 1 543 . 1 1 56 56 LEU HB3 H 1 1.614 . . 2 . . . . . . . . 5791 1 544 . 1 1 56 56 LEU HB2 H 1 1.679 . . 2 . . . . . . . . 5791 1 545 . 1 1 56 56 LEU HG H 1 1.589 . . 1 . . . . . . . . 5791 1 546 . 1 1 56 56 LEU HD11 H 1 0.938 . . 1 . . . . . . . . 5791 1 547 . 1 1 56 56 LEU HD12 H 1 0.938 . . 1 . . . . . . . . 5791 1 548 . 1 1 56 56 LEU HD13 H 1 0.938 . . 1 . . . . . . . . 5791 1 549 . 1 1 56 56 LEU HD21 H 1 0.938 . . 1 . . . . . . . . 5791 1 550 . 1 1 56 56 LEU HD22 H 1 0.938 . . 1 . . . . . . . . 5791 1 551 . 1 1 56 56 LEU HD23 H 1 0.938 . . 1 . . . . . . . . 5791 1 552 . 1 1 56 56 LEU C C 13 175.100 . . 1 . . . . . . . . 5791 1 553 . 1 1 57 57 ALA N N 15 123.690 . . 1 . . . . . . . . 5791 1 554 . 1 1 57 57 ALA H H 1 8.110 . . 1 . . . . . . . . 5791 1 555 . 1 1 57 57 ALA CA C 13 52.800 . . 1 . . . . . . . . 5791 1 556 . 1 1 57 57 ALA HA H 1 4.314 . . 1 . . . . . . . . 5791 1 557 . 1 1 57 57 ALA HB1 H 1 1.424 . . 1 . . . . . . . . 5791 1 558 . 1 1 57 57 ALA HB2 H 1 1.424 . . 1 . . . . . . . . 5791 1 559 . 1 1 57 57 ALA HB3 H 1 1.424 . . 1 . . . . . . . . 5791 1 560 . 1 1 57 57 ALA C C 13 176.200 . . 1 . . . . . . . . 5791 1 561 . 1 1 58 58 GLY N N 15 107.500 . . 1 . . . . . . . . 5791 1 562 . 1 1 58 58 GLY H H 1 8.237 . . 1 . . . . . . . . 5791 1 563 . 1 1 58 58 GLY CA C 13 44.150 . . 1 . . . . . . . . 5791 1 564 . 1 1 58 58 GLY HA3 H 1 3.976 . . 2 . . . . . . . . 5791 1 565 . 1 1 58 58 GLY HA2 H 1 4.346 . . 2 . . . . . . . . 5791 1 566 . 1 1 58 58 GLY C C 13 172.150 . . 1 . . . . . . . . 5791 1 567 . 1 1 59 59 LYS N N 15 120.400 . . 1 . . . . . . . . 5791 1 568 . 1 1 59 59 LYS H H 1 8.078 . . 1 . . . . . . . . 5791 1 569 . 1 1 59 59 LYS CA C 13 55.650 . . 1 . . . . . . . . 5791 1 570 . 1 1 59 59 LYS HA H 1 4.329 . . 1 . . . . . . . . 5791 1 571 . 1 1 59 59 LYS HB3 H 1 1.773 . . 2 . . . . . . . . 5791 1 572 . 1 1 59 59 LYS HB2 H 1 1.863 . . 2 . . . . . . . . 5791 1 573 . 1 1 59 59 LYS HG3 H 1 1.428 . . 1 . . . . . . . . 5791 1 574 . 1 1 59 59 LYS HG2 H 1 1.428 . . 1 . . . . . . . . 5791 1 575 . 1 1 59 59 LYS HD3 H 1 1.632 . . 1 . . . . . . . . 5791 1 576 . 1 1 59 59 LYS HD2 H 1 1.632 . . 1 . . . . . . . . 5791 1 577 . 1 1 59 59 LYS C C 13 175.400 . . 1 . . . . . . . . 5791 1 578 . 1 1 60 60 GLN N N 15 121.000 . . 1 . . . . . . . . 5791 1 579 . 1 1 60 60 GLN H H 1 8.410 . . 1 . . . . . . . . 5791 1 580 . 1 1 60 60 GLN CA C 13 54.300 . . 1 . . . . . . . . 5791 1 581 . 1 1 60 60 GLN HA H 1 4.346 . . 1 . . . . . . . . 5791 1 582 . 1 1 60 60 GLN HB3 H 1 1.966 . . 2 . . . . . . . . 5791 1 583 . 1 1 60 60 GLN HB2 H 1 2.091 . . 2 . . . . . . . . 5791 1 584 . 1 1 60 60 GLN HG3 H 1 2.351 . . 1 . . . . . . . . 5791 1 585 . 1 1 60 60 GLN HG2 H 1 2.351 . . 1 . . . . . . . . 5791 1 586 . 1 1 60 60 GLN NE2 N 15 112.430 . . 1 . . . . . . . . 5791 1 587 . 1 1 60 60 GLN HE21 H 1 6.732 . . 2 . . . . . . . . 5791 1 588 . 1 1 60 60 GLN HE22 H 1 7.456 . . 2 . . . . . . . . 5791 1 589 . 1 1 60 60 GLN C C 13 173.700 . . 1 . . . . . . . . 5791 1 590 . 1 1 61 61 SER N N 15 117.600 . . 1 . . . . . . . . 5791 1 591 . 1 1 61 61 SER H H 1 8.263 . . 1 . . . . . . . . 5791 1 592 . 1 1 61 61 SER CA C 13 55.800 . . 1 . . . . . . . . 5791 1 593 . 1 1 61 61 SER HA H 1 4.456 . . 1 . . . . . . . . 5791 1 594 . 1 1 61 61 SER HB3 H 1 3.832 . . 1 . . . . . . . . 5791 1 595 . 1 1 61 61 SER HB2 H 1 3.832 . . 1 . . . . . . . . 5791 1 596 . 1 1 62 62 LEU N N 15 129.750 . . 1 . . . . . . . . 5791 1 597 . 1 1 62 62 LEU CA C 13 56.700 . . 1 . . . . . . . . 5791 1 598 . 1 1 62 62 LEU HA H 1 4.187 . . 1 . . . . . . . . 5791 1 599 . 1 1 62 62 LEU HB3 H 1 1.613 . . 1 . . . . . . . . 5791 1 600 . 1 1 62 62 LEU HB2 H 1 1.613 . . 1 . . . . . . . . 5791 1 601 . 1 1 62 62 LEU HD11 H 1 0.852 . . 1 . . . . . . . . 5791 1 602 . 1 1 62 62 LEU HD12 H 1 0.852 . . 1 . . . . . . . . 5791 1 603 . 1 1 62 62 LEU HD13 H 1 0.852 . . 1 . . . . . . . . 5791 1 604 . 1 1 62 62 LEU HD21 H 1 0.852 . . 1 . . . . . . . . 5791 1 605 . 1 1 62 62 LEU HD22 H 1 0.852 . . 1 . . . . . . . . 5791 1 606 . 1 1 62 62 LEU HD23 H 1 0.852 . . 1 . . . . . . . . 5791 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 5791 _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 . 5791 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 . 3 2 1 1 DC H5' H 1 3.726 . . 1 . . . . . . . . 5791 2 2 . 3 2 1 1 DC H5'' H 1 3.726 . . 1 . . . . . . . . 5791 2 3 . 3 2 1 1 DC H4' H 1 4.066 . . 1 . . . . . . . . 5791 2 4 . 3 2 1 1 DC H3' H 1 4.695 . . 1 . . . . . . . . 5791 2 5 . 3 2 1 1 DC H2' H 1 1.861 . . 1 . . . . . . . . 5791 2 6 . 3 2 1 1 DC H2'' H 1 2.368 . . 1 . . . . . . . . 5791 2 7 . 3 2 1 1 DC H1' H 1 5.729 . . 1 . . . . . . . . 5791 2 8 . 3 2 1 1 DC H5 H 1 5.877 . . 3 . . . . . . . . 5791 2 9 . 3 2 1 1 DC H6 H 1 7.596 . . 3 . . . . . . . . 5791 2 10 . 3 2 2 2 DG H5' H 1 3.952 . . 1 . . . . . . . . 5791 2 11 . 3 2 2 2 DG H5'' H 1 4.233 . . 1 . . . . . . . . 5791 2 12 . 3 2 2 2 DG H4' H 1 4.137 . . 1 . . . . . . . . 5791 2 13 . 3 2 2 2 DG H3' H 1 5.002 . . 1 . . . . . . . . 5791 2 14 . 3 2 2 2 DG H2' H 1 2.720 . . 1 . . . . . . . . 5791 2 15 . 3 2 2 2 DG H2'' H 1 2.816 . . 1 . . . . . . . . 5791 2 16 . 3 2 2 2 DG H1' H 1 5.527 . . 1 . . . . . . . . 5791 2 17 . 3 2 2 2 DG H8 H 1 7.958 . . 3 . . . . . . . . 5791 2 18 . 3 2 3 3 DA H5' H 1 3.923 . . 1 . . . . . . . . 5791 2 19 . 3 2 3 3 DA H5'' H 1 4.124 . . 1 . . . . . . . . 5791 2 20 . 3 2 3 3 DA H4' H 1 4.475 . . 1 . . . . . . . . 5791 2 21 . 3 2 3 3 DA H3' H 1 5.013 . . 1 . . . . . . . . 5791 2 22 . 3 2 3 3 DA H2' H 1 2.640 . . 1 . . . . . . . . 5791 2 23 . 3 2 3 3 DA H2'' H 1 2.921 . . 1 . . . . . . . . 5791 2 24 . 3 2 3 3 DA H1' H 1 6.252 . . 1 . . . . . . . . 5791 2 25 . 3 2 3 3 DA H8 H 1 8.243 . . 3 . . . . . . . . 5791 2 26 . 3 2 3 3 DA H2 H 1 7.638 . . 3 . . . . . . . . 5791 2 27 . 3 2 4 4 DT H5' H 1 3.856 . . 1 . . . . . . . . 5791 2 28 . 3 2 4 4 DT H5'' H 1 4.268 . . 1 . . . . . . . . 5791 2 29 . 3 2 4 4 DT H4' H 1 3.824 . . 1 . . . . . . . . 5791 2 30 . 3 2 4 4 DT H3' H 1 4.916 . . 1 . . . . . . . . 5791 2 31 . 3 2 4 4 DT H2' H 1 1.871 . . 1 . . . . . . . . 5791 2 32 . 3 2 4 4 DT H2'' H 1 2.235 . . 1 . . . . . . . . 5791 2 33 . 3 2 4 4 DT H1' H 1 5.525 . . 1 . . . . . . . . 5791 2 34 . 3 2 4 4 DT H71 H 1 1.414 . . 2 . . . . . . . . 5791 2 35 . 3 2 4 4 DT H72 H 1 1.414 . . 2 . . . . . . . . 5791 2 36 . 3 2 4 4 DT H73 H 1 1.414 . . 2 . . . . . . . . 5791 2 37 . 3 2 4 4 DT H6 H 1 7.075 . . 3 . . . . . . . . 5791 2 38 . 3 2 5 5 DA H5' H 1 3.960 . . 1 . . . . . . . . 5791 2 39 . 3 2 5 5 DA H5'' H 1 4.120 . . 1 . . . . . . . . 5791 2 40 . 3 2 5 5 DA H4' H 1 4.423 . . 1 . . . . . . . . 5791 2 41 . 3 2 5 5 DA H3' H 1 5.051 . . 1 . . . . . . . . 5791 2 42 . 3 2 5 5 DA H2' H 1 2.639 . . 1 . . . . . . . . 5791 2 43 . 3 2 5 5 DA H2'' H 1 2.794 . . 1 . . . . . . . . 5791 2 44 . 3 2 5 5 DA H1' H 1 5.772 . . 1 . . . . . . . . 5791 2 45 . 3 2 5 5 DA H8 H 1 8.150 . . 3 . . . . . . . . 5791 2 46 . 3 2 5 5 DA H2 H 1 7.365 . . 3 . . . . . . . . 5791 2 47 . 3 2 6 6 DA H4' H 1 4.325 . . 1 . . . . . . . . 5791 2 48 . 3 2 6 6 DA H3' H 1 4.975 . . 1 . . . . . . . . 5791 2 49 . 3 2 6 6 DA H2' H 1 2.538 . . 1 . . . . . . . . 5791 2 50 . 3 2 6 6 DA H2'' H 1 2.773 . . 1 . . . . . . . . 5791 2 51 . 3 2 6 6 DA H1' H 1 5.849 . . 1 . . . . . . . . 5791 2 52 . 3 2 6 6 DA H8 H 1 7.985 . . 3 . . . . . . . . 5791 2 53 . 3 2 6 6 DA H2 H 1 7.490 . . 3 . . . . . . . . 5791 2 54 . 3 2 7 7 DG H5' H 1 3.790 . . 1 . . . . . . . . 5791 2 55 . 3 2 7 7 DG H5'' H 1 3.946 . . 1 . . . . . . . . 5791 2 56 . 3 2 7 7 DG H4' H 1 4.105 . . 1 . . . . . . . . 5791 2 57 . 3 2 7 7 DG H3' H 1 4.758 . . 1 . . . . . . . . 5791 2 58 . 3 2 7 7 DG H2' H 1 2.442 . . 1 . . . . . . . . 5791 2 59 . 3 2 7 7 DG H2'' H 1 2.608 . . 1 . . . . . . . . 5791 2 60 . 3 2 7 7 DG H1' H 1 5.484 . . 1 . . . . . . . . 5791 2 61 . 3 2 7 7 DG H8 H 1 7.498 . . 3 . . . . . . . . 5791 2 62 . 3 2 8 8 DA H5' H 1 4.125 . . 1 . . . . . . . . 5791 2 63 . 3 2 8 8 DA H5'' H 1 4.300 . . 1 . . . . . . . . 5791 2 64 . 3 2 8 8 DA H4' H 1 4.234 . . 1 . . . . . . . . 5791 2 65 . 3 2 8 8 DA H3' H 1 4.875 . . 1 . . . . . . . . 5791 2 66 . 3 2 8 8 DA H2' H 1 2.456 . . 1 . . . . . . . . 5791 2 67 . 3 2 8 8 DA H2'' H 1 2.877 . . 1 . . . . . . . . 5791 2 68 . 3 2 8 8 DA H1' H 1 6.147 . . 1 . . . . . . . . 5791 2 69 . 3 2 8 8 DA H8 H 1 8.000 . . 3 . . . . . . . . 5791 2 70 . 3 2 9 9 DT H5' H 1 4.020 . . 1 . . . . . . . . 5791 2 71 . 3 2 9 9 DT H5'' H 1 4.020 . . 1 . . . . . . . . 5791 2 72 . 3 2 9 9 DT H4' H 1 3.804 . . 1 . . . . . . . . 5791 2 73 . 3 2 9 9 DT H3' H 1 4.790 . . 1 . . . . . . . . 5791 2 74 . 3 2 9 9 DT H2' H 1 2.084 . . 1 . . . . . . . . 5791 2 75 . 3 2 9 9 DT H2'' H 1 2.498 . . 1 . . . . . . . . 5791 2 76 . 3 2 9 9 DT H1' H 1 5.704 . . 1 . . . . . . . . 5791 2 77 . 3 2 9 9 DT H71 H 1 1.279 . . 2 . . . . . . . . 5791 2 78 . 3 2 9 9 DT H72 H 1 1.279 . . 2 . . . . . . . . 5791 2 79 . 3 2 9 9 DT H73 H 1 1.279 . . 2 . . . . . . . . 5791 2 80 . 3 2 9 9 DT H6 H 1 7.095 . . 3 . . . . . . . . 5791 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5791 _Assigned_chem_shift_list.ID 3 _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 . 5791 3 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 . 4 3 1 1 DA H4' H 1 4.105 . . 1 . . . . . . . . 5791 3 2 . 4 3 1 1 DA H3' H 1 5.256 . . 1 . . . . . . . . 5791 3 3 . 4 3 1 1 DA H2' H 1 2.609 . . 1 . . . . . . . . 5791 3 4 . 4 3 1 1 DA H2'' H 1 2.934 . . 1 . . . . . . . . 5791 3 5 . 4 3 1 1 DA H1' H 1 6.255 . . 1 . . . . . . . . 5791 3 6 . 4 3 1 1 DA H8 H 1 8.230 . . 3 . . . . . . . . 5791 3 7 . 4 3 1 1 DA H2 H 1 7.453 . . 3 . . . . . . . . 5791 3 8 . 4 3 2 2 DT H5' H 1 3.967 . . 1 . . . . . . . . 5791 3 9 . 4 3 2 2 DT H5'' H 1 4.123 . . 1 . . . . . . . . 5791 3 10 . 4 3 2 2 DT H4' H 1 4.190 . . 1 . . . . . . . . 5791 3 11 . 4 3 2 2 DT H3' H 1 4.840 . . 1 . . . . . . . . 5791 3 12 . 4 3 2 2 DT H2' H 1 2.110 . . 1 . . . . . . . . 5791 3 13 . 4 3 2 2 DT H2'' H 1 2.476 . . 1 . . . . . . . . 5791 3 14 . 4 3 2 2 DT H1' H 1 5.519 . . 1 . . . . . . . . 5791 3 15 . 4 3 2 2 DT H71 H 1 1.282 . . 2 . . . . . . . . 5791 3 16 . 4 3 2 2 DT H72 H 1 1.282 . . 2 . . . . . . . . 5791 3 17 . 4 3 2 2 DT H73 H 1 1.282 . . 2 . . . . . . . . 5791 3 18 . 4 3 2 2 DT H6 H 1 7.139 . . 3 . . . . . . . . 5791 3 19 . 4 3 3 3 DC H5' H 1 4.024 . . 1 . . . . . . . . 5791 3 20 . 4 3 3 3 DC H5'' H 1 4.245 . . 1 . . . . . . . . 5791 3 21 . 4 3 3 3 DC H4' H 1 4.050 . . 1 . . . . . . . . 5791 3 22 . 4 3 3 3 DC H3' H 1 4.760 . . 1 . . . . . . . . 5791 3 23 . 4 3 3 3 DC H2' H 1 2.132 . . 1 . . . . . . . . 5791 3 24 . 4 3 3 3 DC H2'' H 1 2.525 . . 1 . . . . . . . . 5791 3 25 . 4 3 3 3 DC H1' H 1 6.004 . . 1 . . . . . . . . 5791 3 26 . 4 3 3 3 DC H5 H 1 5.926 . . 3 . . . . . . . . 5791 3 27 . 4 3 3 3 DC H6 H 1 7.549 . . 3 . . . . . . . . 5791 3 28 . 4 3 4 4 DT H4' H 1 4.035 . . 1 . . . . . . . . 5791 3 29 . 4 3 4 4 DT H3' H 1 4.987 . . 1 . . . . . . . . 5791 3 30 . 4 3 4 4 DT H2' H 1 1.940 . . 1 . . . . . . . . 5791 3 31 . 4 3 4 4 DT H2'' H 1 2.240 . . 1 . . . . . . . . 5791 3 32 . 4 3 4 4 DT H1' H 1 5.964 . . 1 . . . . . . . . 5791 3 33 . 4 3 4 4 DT H71 H 1 1.583 . . 2 . . . . . . . . 5791 3 34 . 4 3 4 4 DT H72 H 1 1.583 . . 2 . . . . . . . . 5791 3 35 . 4 3 4 4 DT H73 H 1 1.583 . . 2 . . . . . . . . 5791 3 36 . 4 3 4 4 DT H6 H 1 7.401 . . 3 . . . . . . . . 5791 3 37 . 4 3 5 5 DT H4' H 1 3.953 . . 1 . . . . . . . . 5791 3 38 . 4 3 5 5 DT H3' H 1 4.942 . . 1 . . . . . . . . 5791 3 39 . 4 3 5 5 DT H2' H 1 2.202 . . 1 . . . . . . . . 5791 3 40 . 4 3 5 5 DT H2'' H 1 2.518 . . 1 . . . . . . . . 5791 3 41 . 4 3 5 5 DT H1' H 1 5.696 . . 1 . . . . . . . . 5791 3 42 . 4 3 5 5 DT H71 H 1 1.695 . . 2 . . . . . . . . 5791 3 43 . 4 3 5 5 DT H72 H 1 1.695 . . 2 . . . . . . . . 5791 3 44 . 4 3 5 5 DT H73 H 1 1.695 . . 2 . . . . . . . . 5791 3 45 . 4 3 5 5 DT H6 H 1 7.409 . . 3 . . . . . . . . 5791 3 46 . 4 3 6 6 DA H4' H 1 4.245 . . 1 . . . . . . . . 5791 3 47 . 4 3 6 6 DA H3' H 1 5.124 . . 1 . . . . . . . . 5791 3 48 . 4 3 6 6 DA H2' H 1 2.694 . . 1 . . . . . . . . 5791 3 49 . 4 3 6 6 DA H2'' H 1 2.935 . . 1 . . . . . . . . 5791 3 50 . 4 3 6 6 DA H1' H 1 6.258 . . 1 . . . . . . . . 5791 3 51 . 4 3 6 6 DA H8 H 1 8.359 . . 3 . . . . . . . . 5791 3 52 . 4 3 6 6 DA H2 H 1 7.358 . . 3 . . . . . . . . 5791 3 53 . 4 3 7 7 DT H5' H 1 3.951 . . 1 . . . . . . . . 5791 3 54 . 4 3 7 7 DT H5'' H 1 4.120 . . 1 . . . . . . . . 5791 3 55 . 4 3 7 7 DT H4' H 1 3.815 . . 1 . . . . . . . . 5791 3 56 . 4 3 7 7 DT H3' H 1 4.785 . . 1 . . . . . . . . 5791 3 57 . 4 3 7 7 DT H2' H 1 2.000 . . 1 . . . . . . . . 5791 3 58 . 4 3 7 7 DT H2'' H 1 2.389 . . 1 . . . . . . . . 5791 3 59 . 4 3 7 7 DT H1' H 1 5.921 . . 1 . . . . . . . . 5791 3 60 . 4 3 7 7 DT H71 H 1 1.401 . . 2 . . . . . . . . 5791 3 61 . 4 3 7 7 DT H72 H 1 1.401 . . 2 . . . . . . . . 5791 3 62 . 4 3 7 7 DT H73 H 1 1.401 . . 2 . . . . . . . . 5791 3 63 . 4 3 7 7 DT H6 H 1 7.187 . . 3 . . . . . . . . 5791 3 64 . 4 3 8 8 DC H4' H 1 3.913 . . 1 . . . . . . . . 5791 3 65 . 4 3 8 8 DC H3' H 1 4.812 . . 1 . . . . . . . . 5791 3 66 . 4 3 8 8 DC H2' H 1 2.026 . . 1 . . . . . . . . 5791 3 67 . 4 3 8 8 DC H2'' H 1 2.372 . . 1 . . . . . . . . 5791 3 68 . 4 3 8 8 DC H1' H 1 5.690 . . 1 . . . . . . . . 5791 3 69 . 4 3 8 8 DC H5 H 1 5.691 . . 3 . . . . . . . . 5791 3 70 . 4 3 8 8 DC H6 H 1 7.471 . . 3 . . . . . . . . 5791 3 71 . 4 3 9 9 DG H4' H 1 4.135 . . 1 . . . . . . . . 5791 3 72 . 4 3 9 9 DG H3' H 1 4.986 . . 1 . . . . . . . . 5791 3 73 . 4 3 9 9 DG H2' H 1 2.604 . . 1 . . . . . . . . 5791 3 74 . 4 3 9 9 DG H2'' H 1 2.604 . . 1 . . . . . . . . 5791 3 75 . 4 3 9 9 DG H8 H 1 7.919 . . 3 . . . . . . . . 5791 3 stop_ save_