################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 '2D 1H-15N HSQC' . . . 19300 1 2 '2D 1H-13C HSQC' . . . 19300 1 4 '2D 1H-1H NOESY' . . . 19300 1 5 '2D 1H-1H TOCSY' . . . 19300 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 GLU HA H 1 4.152 0.020 . 1 . . . A 1 GLU HA . 19300 1 2 . 1 1 1 1 GLU HB2 H 1 2.165 0.020 . 1 . . . A 1 GLU HB2 . 19300 1 3 . 1 1 1 1 GLU HB3 H 1 2.165 0.020 . 1 . . . A 1 GLU HB3 . 19300 1 4 . 1 1 1 1 GLU HG2 H 1 2.520 0.020 . 1 . . . A 1 GLU HG2 . 19300 1 5 . 1 1 1 1 GLU HG3 H 1 2.520 0.020 . 1 . . . A 1 GLU HG3 . 19300 1 6 . 1 1 1 1 GLU CA C 13 55.261 0.400 . 1 . . . A 1 GLU CA . 19300 1 7 . 1 1 1 1 GLU CB C 13 29.746 0.400 . 1 . . . A 1 GLU CB . 19300 1 8 . 1 1 1 1 GLU CG C 13 34.131 0.400 . 1 . . . A 1 GLU CG . 19300 1 9 . 1 1 2 2 CYS H H 1 8.701 0.020 . 1 . . . A 2 CYS H . 19300 1 10 . 1 1 2 2 CYS HA H 1 4.824 0.020 . 1 . . . A 2 CYS HA . 19300 1 11 . 1 1 2 2 CYS HB2 H 1 2.813 0.020 . 2 . . . A 2 CYS HB2 . 19300 1 12 . 1 1 2 2 CYS HB3 H 1 3.019 0.020 . 2 . . . A 2 CYS HB3 . 19300 1 13 . 1 1 2 2 CYS N N 15 120.737 0.400 . 1 . . . A 2 CYS N . 19300 1 14 . 1 1 3 3 ARG H H 1 8.970 0.020 . 1 . . . A 3 ARG H . 19300 1 15 . 1 1 3 3 ARG HA H 1 4.378 0.020 . 1 . . . A 3 ARG HA . 19300 1 16 . 1 1 3 3 ARG HB2 H 1 1.576 0.020 . 2 . . . A 3 ARG HB2 . 19300 1 17 . 1 1 3 3 ARG HB3 H 1 1.849 0.020 . 2 . . . A 3 ARG HB3 . 19300 1 18 . 1 1 3 3 ARG HG2 H 1 1.567 0.020 . 2 . . . A 3 ARG HG2 . 19300 1 19 . 1 1 3 3 ARG HG3 H 1 1.894 0.020 . 2 . . . A 3 ARG HG3 . 19300 1 20 . 1 1 3 3 ARG CA C 13 58.154 0.400 . 1 . . . A 3 ARG CA . 19300 1 21 . 1 1 3 3 ARG CB C 13 31.725 0.400 . 1 . . . A 3 ARG CB . 19300 1 22 . 1 1 3 3 ARG CG C 13 26.675 0.400 . 1 . . . A 3 ARG CG . 19300 1 23 . 1 1 3 3 ARG N N 15 120.701 0.400 . 1 . . . A 3 ARG N . 19300 1 24 . 1 1 4 4 TYR H H 1 8.190 0.020 . 1 . . . A 4 TYR H . 19300 1 25 . 1 1 4 4 TYR HA H 1 4.290 0.020 . 1 . . . A 4 TYR HA . 19300 1 26 . 1 1 4 4 TYR HB2 H 1 2.984 0.020 . 2 . . . A 4 TYR HB2 . 19300 1 27 . 1 1 4 4 TYR HB3 H 1 3.233 0.020 . 2 . . . A 4 TYR HB3 . 19300 1 28 . 1 1 4 4 TYR HD1 H 1 7.221 0.020 . 1 . . . A 4 TYR HD1 . 19300 1 29 . 1 1 4 4 TYR HD2 H 1 7.221 0.020 . 1 . . . A 4 TYR HD2 . 19300 1 30 . 1 1 4 4 TYR HE1 H 1 7.015 0.020 . 1 . . . A 4 TYR HE1 . 19300 1 31 . 1 1 4 4 TYR HE2 H 1 7.015 0.020 . 1 . . . A 4 TYR HE2 . 19300 1 32 . 1 1 4 4 TYR CA C 13 56.336 0.400 . 1 . . . A 4 TYR CA . 19300 1 33 . 1 1 4 4 TYR CB C 13 39.097 0.400 . 1 . . . A 4 TYR CB . 19300 1 34 . 1 1 4 4 TYR N N 15 122.006 0.400 . 1 . . . A 4 TYR N . 19300 1 35 . 1 1 5 5 TRP HA H 1 3.614 0.020 . 1 . . . A 5 TRP HA . 19300 1 36 . 1 1 5 5 TRP HB2 H 1 2.355 0.020 . 2 . . . A 5 TRP HB2 . 19300 1 37 . 1 1 5 5 TRP HB3 H 1 2.901 0.020 . 2 . . . A 5 TRP HB3 . 19300 1 38 . 1 1 5 5 TRP HD1 H 1 6.695 0.020 . 1 . . . A 5 TRP HD1 . 19300 1 39 . 1 1 5 5 TRP HE1 H 1 10.585 0.020 . 1 . . . A 5 TRP HE1 . 19300 1 40 . 1 1 5 5 TRP HE3 H 1 7.453 0.020 . 1 . . . A 5 TRP HE3 . 19300 1 41 . 1 1 5 5 TRP HZ2 H 1 7.247 0.020 . 1 . . . A 5 TRP HZ2 . 19300 1 42 . 1 1 5 5 TRP HZ3 H 1 7.151 0.020 . 1 . . . A 5 TRP HZ3 . 19300 1 43 . 1 1 5 5 TRP HH2 H 1 7.528 0.020 . 1 . . . A 5 TRP HH2 . 19300 1 44 . 1 1 5 5 TRP CA C 13 59.486 0.400 . 1 . . . A 5 TRP CA . 19300 1 45 . 1 1 5 5 TRP CB C 13 28.660 0.400 . 1 . . . A 5 TRP CB . 19300 1 46 . 1 1 6 6 LEU H H 1 8.701 0.020 . 1 . . . A 6 LEU H . 19300 1 47 . 1 1 6 6 LEU HA H 1 2.960 0.020 . 1 . . . A 6 LEU HA . 19300 1 48 . 1 1 6 6 LEU HB2 H 1 0.614 0.020 . 2 . . . A 6 LEU HB2 . 19300 1 49 . 1 1 6 6 LEU HB3 H 1 1.266 0.020 . 2 . . . A 6 LEU HB3 . 19300 1 50 . 1 1 6 6 LEU HG H 1 -0.758 0.020 . 1 . . . A 6 LEU HG . 19300 1 51 . 1 1 6 6 LEU HD11 H 1 -0.541 0.020 . 2 . . . A 6 LEU HD11 . 19300 1 52 . 1 1 6 6 LEU HD12 H 1 -0.541 0.020 . 2 . . . A 6 LEU HD12 . 19300 1 53 . 1 1 6 6 LEU HD13 H 1 -0.541 0.020 . 2 . . . A 6 LEU HD13 . 19300 1 54 . 1 1 6 6 LEU HD21 H 1 -0.360 0.020 . 2 . . . A 6 LEU HD21 . 19300 1 55 . 1 1 6 6 LEU HD22 H 1 -0.360 0.020 . 2 . . . A 6 LEU HD22 . 19300 1 56 . 1 1 6 6 LEU HD23 H 1 -0.360 0.020 . 2 . . . A 6 LEU HD23 . 19300 1 57 . 1 1 6 6 LEU CA C 13 57.019 0.400 . 1 . . . A 6 LEU CA . 19300 1 58 . 1 1 6 6 LEU CB C 13 38.251 0.400 . 1 . . . A 6 LEU CB . 19300 1 59 . 1 1 6 6 LEU CG C 13 25.483 0.400 . 1 . . . A 6 LEU CG . 19300 1 60 . 1 1 6 6 LEU CD1 C 13 20.844 0.400 . 1 . . . A 6 LEU CD1 . 19300 1 61 . 1 1 6 6 LEU CD2 C 13 23.869 0.400 . 1 . . . A 6 LEU CD2 . 19300 1 62 . 1 1 6 6 LEU N N 15 121.148 0.400 . 1 . . . A 6 LEU N . 19300 1 63 . 1 1 7 7 GLY H H 1 8.947 0.020 . 1 . . . A 7 GLY H . 19300 1 64 . 1 1 7 7 GLY HA2 H 1 3.333 0.020 . 2 . . . A 7 GLY HA2 . 19300 1 65 . 1 1 7 7 GLY HA3 H 1 4.038 0.020 . 2 . . . A 7 GLY HA3 . 19300 1 66 . 1 1 7 7 GLY CA C 13 44.810 0.400 . 1 . . . A 7 GLY CA . 19300 1 67 . 1 1 7 7 GLY N N 15 110.200 0.400 . 1 . . . A 7 GLY N . 19300 1 68 . 1 1 8 8 GLY H H 1 8.699 0.020 . 1 . . . A 8 GLY H . 19300 1 69 . 1 1 8 8 GLY HA2 H 1 3.826 0.020 . 2 . . . A 8 GLY HA2 . 19300 1 70 . 1 1 8 8 GLY HA3 H 1 4.322 0.020 . 2 . . . A 8 GLY HA3 . 19300 1 71 . 1 1 8 8 GLY CA C 13 46.602 0.400 . 1 . . . A 8 GLY CA . 19300 1 72 . 1 1 8 8 GLY N N 15 110.973 0.400 . 1 . . . A 8 GLY N . 19300 1 73 . 1 1 9 9 CYS H H 1 8.407 0.020 . 1 . . . A 9 CYS H . 19300 1 74 . 1 1 9 9 CYS HA H 1 5.212 0.020 . 1 . . . A 9 CYS HA . 19300 1 75 . 1 1 9 9 CYS HB2 H 1 2.948 0.020 . 2 . . . A 9 CYS HB2 . 19300 1 76 . 1 1 9 9 CYS HB3 H 1 3.404 0.020 . 2 . . . A 9 CYS HB3 . 19300 1 77 . 1 1 9 9 CYS CA C 13 55.180 0.400 . 1 . . . A 9 CYS CA . 19300 1 78 . 1 1 9 9 CYS CB C 13 44.919 0.400 . 1 . . . A 9 CYS CB . 19300 1 79 . 1 1 9 9 CYS N N 15 117.019 0.400 . 1 . . . A 9 CYS N . 19300 1 80 . 1 1 10 10 SER H H 1 8.180 0.020 . 1 . . . A 10 SER H . 19300 1 81 . 1 1 10 10 SER HA H 1 4.384 0.020 . 1 . . . A 10 SER HA . 19300 1 82 . 1 1 10 10 SER HB2 H 1 4.003 0.020 . 2 . . . A 10 SER HB2 . 19300 1 83 . 1 1 10 10 SER HB3 H 1 4.102 0.020 . 2 . . . A 10 SER HB3 . 19300 1 84 . 1 1 10 10 SER CA C 13 59.172 0.400 . 1 . . . A 10 SER CA . 19300 1 85 . 1 1 10 10 SER CB C 13 63.793 0.400 . 1 . . . A 10 SER CB . 19300 1 86 . 1 1 10 10 SER N N 15 116.524 0.400 . 1 . . . A 10 SER N . 19300 1 87 . 1 1 11 11 ALA H H 1 8.648 0.020 . 1 . . . A 11 ALA H . 19300 1 88 . 1 1 11 11 ALA HA H 1 4.459 0.020 . 1 . . . A 11 ALA HA . 19300 1 89 . 1 1 11 11 ALA HB1 H 1 1.340 0.020 . 1 . . . A 11 ALA HB1 . 19300 1 90 . 1 1 11 11 ALA HB2 H 1 1.340 0.020 . 1 . . . A 11 ALA HB2 . 19300 1 91 . 1 1 11 11 ALA HB3 H 1 1.340 0.020 . 1 . . . A 11 ALA HB3 . 19300 1 92 . 1 1 11 11 ALA CA C 13 52.665 0.400 . 1 . . . A 11 ALA CA . 19300 1 93 . 1 1 11 11 ALA CB C 13 18.186 0.400 . 1 . . . A 11 ALA CB . 19300 1 94 . 1 1 11 11 ALA N N 15 124.635 0.400 . 1 . . . A 11 ALA N . 19300 1 95 . 1 1 12 12 GLY H H 1 8.060 0.020 . 1 . . . A 12 GLY H . 19300 1 96 . 1 1 12 12 GLY HA2 H 1 3.801 0.020 . 2 . . . A 12 GLY HA2 . 19300 1 97 . 1 1 12 12 GLY HA3 H 1 4.029 0.020 . 2 . . . A 12 GLY HA3 . 19300 1 98 . 1 1 12 12 GLY CA C 13 45.331 0.400 . 1 . . . A 12 GLY CA . 19300 1 99 . 1 1 12 12 GLY N N 15 106.219 0.400 . 1 . . . A 12 GLY N . 19300 1 100 . 1 1 13 13 GLN H H 1 8.394 0.020 . 1 . . . A 13 GLN H . 19300 1 101 . 1 1 13 13 GLN HA H 1 4.311 0.020 . 1 . . . A 13 GLN HA . 19300 1 102 . 1 1 13 13 GLN HB2 H 1 1.979 0.020 . 1 . . . A 13 GLN HB2 . 19300 1 103 . 1 1 13 13 GLN HB3 H 1 1.979 0.020 . 1 . . . A 13 GLN HB3 . 19300 1 104 . 1 1 13 13 GLN HG2 H 1 2.377 0.020 . 2 . . . A 13 GLN HG2 . 19300 1 105 . 1 1 13 13 GLN HG3 H 1 2.263 0.020 . 2 . . . A 13 GLN HG3 . 19300 1 106 . 1 1 13 13 GLN HE21 H 1 6.882 0.020 . 2 . . . A 13 GLN HE21 . 19300 1 107 . 1 1 13 13 GLN HE22 H 1 7.403 0.020 . 2 . . . A 13 GLN HE22 . 19300 1 108 . 1 1 13 13 GLN CA C 13 56.154 0.400 . 1 . . . A 13 GLN CA . 19300 1 109 . 1 1 13 13 GLN CB C 13 28.679 0.400 . 1 . . . A 13 GLN CB . 19300 1 110 . 1 1 13 13 GLN CG C 13 33.644 0.400 . 1 . . . A 13 GLN CG . 19300 1 111 . 1 1 13 13 GLN N N 15 121.578 0.400 . 1 . . . A 13 GLN N . 19300 1 112 . 1 1 14 14 THR H H 1 8.310 0.020 . 1 . . . A 14 THR H . 19300 1 113 . 1 1 14 14 THR HA H 1 4.359 0.020 . 1 . . . A 14 THR HA . 19300 1 114 . 1 1 14 14 THR HB H 1 4.080 0.020 . 1 . . . A 14 THR HB . 19300 1 115 . 1 1 14 14 THR HG21 H 1 1.234 0.020 . 1 . . . A 14 THR HG21 . 19300 1 116 . 1 1 14 14 THR HG22 H 1 1.234 0.020 . 1 . . . A 14 THR HG22 . 19300 1 117 . 1 1 14 14 THR HG23 H 1 1.234 0.020 . 1 . . . A 14 THR HG23 . 19300 1 118 . 1 1 14 14 THR CA C 13 61.622 0.400 . 1 . . . A 14 THR CA . 19300 1 119 . 1 1 14 14 THR CB C 13 70.762 0.400 . 1 . . . A 14 THR CB . 19300 1 120 . 1 1 14 14 THR CG2 C 13 21.964 0.400 . 1 . . . A 14 THR CG2 . 19300 1 121 . 1 1 14 14 THR N N 15 115.982 0.400 . 1 . . . A 14 THR N . 19300 1 122 . 1 1 15 15 CYS H H 1 8.996 0.020 . 1 . . . A 15 CYS H . 19300 1 123 . 1 1 15 15 CYS HA H 1 5.058 0.020 . 1 . . . A 15 CYS HA . 19300 1 124 . 1 1 15 15 CYS HB2 H 1 2.510 0.020 . 2 . . . A 15 CYS HB2 . 19300 1 125 . 1 1 15 15 CYS HB3 H 1 3.024 0.020 . 2 . . . A 15 CYS HB3 . 19300 1 126 . 1 1 15 15 CYS CA C 13 54.875 0.400 . 1 . . . A 15 CYS CA . 19300 1 127 . 1 1 15 15 CYS CB C 13 41.213 0.400 . 1 . . . A 15 CYS CB . 19300 1 128 . 1 1 15 15 CYS N N 15 123.244 0.400 . 1 . . . A 15 CYS N . 19300 1 129 . 1 1 16 16 CYS H H 1 9.380 0.020 . 1 . . . A 16 CYS H . 19300 1 130 . 1 1 16 16 CYS HA H 1 4.554 0.020 . 1 . . . A 16 CYS HA . 19300 1 131 . 1 1 16 16 CYS HB2 H 1 2.392 0.020 . 2 . . . A 16 CYS HB2 . 19300 1 132 . 1 1 16 16 CYS HB3 H 1 3.442 0.020 . 2 . . . A 16 CYS HB3 . 19300 1 133 . 1 1 16 16 CYS CA C 13 53.810 0.400 . 1 . . . A 16 CYS CA . 19300 1 134 . 1 1 16 16 CYS CB C 13 39.668 0.400 . 1 . . . A 16 CYS CB . 19300 1 135 . 1 1 16 16 CYS N N 15 121.708 0.400 . 1 . . . A 16 CYS N . 19300 1 136 . 1 1 17 17 LYS H H 1 7.931 0.020 . 1 . . . A 17 LYS H . 19300 1 137 . 1 1 17 17 LYS HA H 1 3.981 0.020 . 1 . . . A 17 LYS HA . 19300 1 138 . 1 1 17 17 LYS HB2 H 1 1.504 0.020 . 2 . . . A 17 LYS HB2 . 19300 1 139 . 1 1 17 17 LYS HB3 H 1 1.689 0.020 . 2 . . . A 17 LYS HB3 . 19300 1 140 . 1 1 17 17 LYS HG2 H 1 0.992 0.020 . 2 . . . A 17 LYS HG2 . 19300 1 141 . 1 1 17 17 LYS HG3 H 1 1.233 0.020 . 2 . . . A 17 LYS HG3 . 19300 1 142 . 1 1 17 17 LYS HE2 H 1 2.911 0.020 . 1 . . . A 17 LYS HE2 . 19300 1 143 . 1 1 17 17 LYS HE3 H 1 2.911 0.020 . 1 . . . A 17 LYS HE3 . 19300 1 144 . 1 1 17 17 LYS CA C 13 58.334 0.400 . 1 . . . A 17 LYS CA . 19300 1 145 . 1 1 17 17 LYS CB C 13 32.515 0.400 . 1 . . . A 17 LYS CB . 19300 1 146 . 1 1 17 17 LYS CG C 13 24.558 0.400 . 1 . . . A 17 LYS CG . 19300 1 147 . 1 1 17 17 LYS CE C 13 42.033 0.400 . 1 . . . A 17 LYS CE . 19300 1 148 . 1 1 17 17 LYS N N 15 117.934 0.400 . 1 . . . A 17 LYS N . 19300 1 149 . 1 1 18 18 HIS H H 1 8.601 0.020 . 1 . . . A 18 HIS H . 19300 1 150 . 1 1 18 18 HIS HA H 1 4.380 0.020 . 1 . . . A 18 HIS HA . 19300 1 151 . 1 1 18 18 HIS HB2 H 1 3.685 0.020 . 2 . . . A 18 HIS HB2 . 19300 1 152 . 1 1 18 18 HIS HB3 H 1 4.062 0.020 . 2 . . . A 18 HIS HB3 . 19300 1 153 . 1 1 18 18 HIS HD2 H 1 7.264 0.020 . 1 . . . A 18 HIS HD2 . 19300 1 154 . 1 1 18 18 HIS HE1 H 1 8.648 0.020 . 1 . . . A 18 HIS HE1 . 19300 1 155 . 1 1 18 18 HIS CA C 13 54.449 0.400 . 1 . . . A 18 HIS CA . 19300 1 156 . 1 1 18 18 HIS CB C 13 26.835 0.400 . 1 . . . A 18 HIS CB . 19300 1 157 . 1 1 18 18 HIS N N 15 112.381 0.400 . 1 . . . A 18 HIS N . 19300 1 158 . 1 1 19 19 LEU H H 1 8.094 0.020 . 1 . . . A 19 LEU H . 19300 1 159 . 1 1 19 19 LEU HA H 1 5.299 0.020 . 1 . . . A 19 LEU HA . 19300 1 160 . 1 1 19 19 LEU HB2 H 1 2.135 0.020 . 2 . . . A 19 LEU HB2 . 19300 1 161 . 1 1 19 19 LEU HB3 H 1 1.113 0.020 . 2 . . . A 19 LEU HB3 . 19300 1 162 . 1 1 19 19 LEU HG H 1 1.223 0.020 . 1 . . . A 19 LEU HG . 19300 1 163 . 1 1 19 19 LEU HD11 H 1 0.582 0.020 . 1 . . . A 19 LEU HD11 . 19300 1 164 . 1 1 19 19 LEU HD12 H 1 0.582 0.020 . 1 . . . A 19 LEU HD12 . 19300 1 165 . 1 1 19 19 LEU HD13 H 1 0.582 0.020 . 1 . . . A 19 LEU HD13 . 19300 1 166 . 1 1 19 19 LEU HD21 H 1 0.582 0.020 . 1 . . . A 19 LEU HD21 . 19300 1 167 . 1 1 19 19 LEU HD22 H 1 0.582 0.020 . 1 . . . A 19 LEU HD22 . 19300 1 168 . 1 1 19 19 LEU HD23 H 1 0.582 0.020 . 1 . . . A 19 LEU HD23 . 19300 1 169 . 1 1 19 19 LEU CA C 13 54.023 0.400 . 1 . . . A 19 LEU CA . 19300 1 170 . 1 1 19 19 LEU CB C 13 45.355 0.400 . 1 . . . A 19 LEU CB . 19300 1 171 . 1 1 19 19 LEU CG C 13 27.026 0.400 . 1 . . . A 19 LEU CG . 19300 1 172 . 1 1 19 19 LEU CD1 C 13 27.336 0.400 . 1 . . . A 19 LEU CD1 . 19300 1 173 . 1 1 19 19 LEU CD2 C 13 27.336 0.400 . 1 . . . A 19 LEU CD2 . 19300 1 174 . 1 1 19 19 LEU N N 15 119.252 0.400 . 1 . . . A 19 LEU N . 19300 1 175 . 1 1 20 20 VAL H H 1 9.548 0.020 . 1 . . . A 20 VAL H . 19300 1 176 . 1 1 20 20 VAL HA H 1 4.508 0.020 . 1 . . . A 20 VAL HA . 19300 1 177 . 1 1 20 20 VAL HB H 1 2.042 0.020 . 1 . . . A 20 VAL HB . 19300 1 178 . 1 1 20 20 VAL HG11 H 1 0.870 0.020 . 1 . . . A 20 VAL HG11 . 19300 1 179 . 1 1 20 20 VAL HG12 H 1 0.870 0.020 . 1 . . . A 20 VAL HG12 . 19300 1 180 . 1 1 20 20 VAL HG13 H 1 0.870 0.020 . 1 . . . A 20 VAL HG13 . 19300 1 181 . 1 1 20 20 VAL HG21 H 1 0.870 0.020 . 1 . . . A 20 VAL HG21 . 19300 1 182 . 1 1 20 20 VAL HG22 H 1 0.870 0.020 . 1 . . . A 20 VAL HG22 . 19300 1 183 . 1 1 20 20 VAL HG23 H 1 0.870 0.020 . 1 . . . A 20 VAL HG23 . 19300 1 184 . 1 1 20 20 VAL CA C 13 59.261 0.400 . 1 . . . A 20 VAL CA . 19300 1 185 . 1 1 20 20 VAL CB C 13 35.903 0.400 . 1 . . . A 20 VAL CB . 19300 1 186 . 1 1 20 20 VAL N N 15 116.729 0.400 . 1 . . . A 20 VAL N . 19300 1 187 . 1 1 21 21 CYS H H 1 8.936 0.020 . 1 . . . A 21 CYS H . 19300 1 188 . 1 1 21 21 CYS HA H 1 4.603 0.020 . 1 . . . A 21 CYS HA . 19300 1 189 . 1 1 21 21 CYS HB2 H 1 2.830 0.020 . 2 . . . A 21 CYS HB2 . 19300 1 190 . 1 1 21 21 CYS HB3 H 1 3.029 0.020 . 2 . . . A 21 CYS HB3 . 19300 1 191 . 1 1 21 21 CYS CA C 13 55.401 0.400 . 1 . . . A 21 CYS CA . 19300 1 192 . 1 1 21 21 CYS CB C 13 39.360 0.400 . 1 . . . A 21 CYS CB . 19300 1 193 . 1 1 21 21 CYS N N 15 123.437 0.400 . 1 . . . A 21 CYS N . 19300 1 194 . 1 1 22 22 SER H H 1 8.349 0.020 . 1 . . . A 22 SER H . 19300 1 195 . 1 1 22 22 SER HA H 1 4.458 0.020 . 1 . . . A 22 SER HA . 19300 1 196 . 1 1 22 22 SER HB2 H 1 3.906 0.020 . 2 . . . A 22 SER HB2 . 19300 1 197 . 1 1 22 22 SER HB3 H 1 4.206 0.020 . 2 . . . A 22 SER HB3 . 19300 1 198 . 1 1 22 22 SER CA C 13 57.364 0.400 . 1 . . . A 22 SER CA . 19300 1 199 . 1 1 22 22 SER CB C 13 63.430 0.400 . 1 . . . A 22 SER CB . 19300 1 200 . 1 1 22 22 SER N N 15 124.898 0.400 . 1 . . . A 22 SER N . 19300 1 201 . 1 1 23 23 ARG H H 1 9.009 0.020 . 1 . . . A 23 ARG H . 19300 1 202 . 1 1 23 23 ARG HA H 1 4.002 0.020 . 1 . . . A 23 ARG HA . 19300 1 203 . 1 1 23 23 ARG HB2 H 1 1.800 0.020 . 2 . . . A 23 ARG HB2 . 19300 1 204 . 1 1 23 23 ARG HB3 H 1 1.804 0.020 . 2 . . . A 23 ARG HB3 . 19300 1 205 . 1 1 23 23 ARG HG2 H 1 1.611 0.020 . 2 . . . A 23 ARG HG2 . 19300 1 206 . 1 1 23 23 ARG HG3 H 1 1.695 0.020 . 2 . . . A 23 ARG HG3 . 19300 1 207 . 1 1 23 23 ARG HD2 H 1 3.168 0.020 . 1 . . . A 23 ARG HD2 . 19300 1 208 . 1 1 23 23 ARG HD3 H 1 3.168 0.020 . 1 . . . A 23 ARG HD3 . 19300 1 209 . 1 1 23 23 ARG HE H 1 7.186 0.020 . 1 . . . A 23 ARG HE . 19300 1 210 . 1 1 23 23 ARG CA C 13 58.531 0.400 . 1 . . . A 23 ARG CA . 19300 1 211 . 1 1 23 23 ARG CB C 13 29.601 0.400 . 1 . . . A 23 ARG CB . 19300 1 212 . 1 1 23 23 ARG CG C 13 27.381 0.400 . 1 . . . A 23 ARG CG . 19300 1 213 . 1 1 23 23 ARG CD C 13 43.039 0.400 . 1 . . . A 23 ARG CD . 19300 1 214 . 1 1 23 23 ARG N N 15 132.391 0.400 . 1 . . . A 23 ARG N . 19300 1 215 . 1 1 24 24 ARG H H 1 7.945 0.020 . 1 . . . A 24 ARG H . 19300 1 216 . 1 1 24 24 ARG HA H 1 3.924 0.020 . 1 . . . A 24 ARG HA . 19300 1 217 . 1 1 24 24 ARG HB2 H 1 1.132 0.020 . 2 . . . A 24 ARG HB2 . 19300 1 218 . 1 1 24 24 ARG HB3 H 1 1.471 0.020 . 2 . . . A 24 ARG HB3 . 19300 1 219 . 1 1 24 24 ARG HG2 H 1 1.044 0.020 . 2 . . . A 24 ARG HG2 . 19300 1 220 . 1 1 24 24 ARG HG3 H 1 1.132 0.020 . 2 . . . A 24 ARG HG3 . 19300 1 221 . 1 1 24 24 ARG HD2 H 1 2.962 0.020 . 1 . . . A 24 ARG HD2 . 19300 1 222 . 1 1 24 24 ARG HD3 H 1 2.962 0.020 . 1 . . . A 24 ARG HD3 . 19300 1 223 . 1 1 24 24 ARG HE H 1 7.135 0.020 . 1 . . . A 24 ARG HE . 19300 1 224 . 1 1 24 24 ARG CA C 13 57.748 0.400 . 1 . . . A 24 ARG CA . 19300 1 225 . 1 1 24 24 ARG CB C 13 30.406 0.400 . 1 . . . A 24 ARG CB . 19300 1 226 . 1 1 24 24 ARG CG C 13 26.802 0.400 . 1 . . . A 24 ARG CG . 19300 1 227 . 1 1 24 24 ARG CD C 13 42.794 0.400 . 1 . . . A 24 ARG CD . 19300 1 228 . 1 1 24 24 ARG N N 15 117.241 0.400 . 1 . . . A 24 ARG N . 19300 1 229 . 1 1 25 25 HIS H H 1 7.326 0.020 . 1 . . . A 25 HIS H . 19300 1 230 . 1 1 25 25 HIS HA H 1 4.229 0.020 . 1 . . . A 25 HIS HA . 19300 1 231 . 1 1 25 25 HIS HB2 H 1 0.687 0.020 . 2 . . . A 25 HIS HB2 . 19300 1 232 . 1 1 25 25 HIS HB3 H 1 1.267 0.020 . 2 . . . A 25 HIS HB3 . 19300 1 233 . 1 1 25 25 HIS HD2 H 1 6.967 0.020 . 1 . . . A 25 HIS HD2 . 19300 1 234 . 1 1 25 25 HIS HE1 H 1 8.610 0.020 . 1 . . . A 25 HIS HE1 . 19300 1 235 . 1 1 25 25 HIS CA C 13 54.951 0.400 . 1 . . . A 25 HIS CA . 19300 1 236 . 1 1 25 25 HIS CB C 13 27.979 0.400 . 1 . . . A 25 HIS CB . 19300 1 237 . 1 1 25 25 HIS N N 15 111.143 0.400 . 1 . . . A 25 HIS N . 19300 1 238 . 1 1 26 26 GLY H H 1 8.257 0.020 . 1 . . . A 26 GLY H . 19300 1 239 . 1 1 26 26 GLY HA2 H 1 3.680 0.020 . 2 . . . A 26 GLY HA2 . 19300 1 240 . 1 1 26 26 GLY HA3 H 1 3.938 0.020 . 2 . . . A 26 GLY HA3 . 19300 1 241 . 1 1 26 26 GLY CA C 13 46.592 0.400 . 1 . . . A 26 GLY CA . 19300 1 242 . 1 1 26 26 GLY N N 15 106.585 0.400 . 1 . . . A 26 GLY N . 19300 1 243 . 1 1 27 27 TRP H H 1 6.816 0.020 . 1 . . . A 27 TRP H . 19300 1 244 . 1 1 27 27 TRP HA H 1 5.585 0.020 . 1 . . . A 27 TRP HA . 19300 1 245 . 1 1 27 27 TRP HB2 H 1 2.547 0.020 . 2 . . . A 27 TRP HB2 . 19300 1 246 . 1 1 27 27 TRP HB3 H 1 3.005 0.020 . 2 . . . A 27 TRP HB3 . 19300 1 247 . 1 1 27 27 TRP HD1 H 1 6.805 0.020 . 1 . . . A 27 TRP HD1 . 19300 1 248 . 1 1 27 27 TRP HE1 H 1 10.074 0.020 . 1 . . . A 27 TRP HE1 . 19300 1 249 . 1 1 27 27 TRP HE3 H 1 7.379 0.020 . 1 . . . A 27 TRP HE3 . 19300 1 250 . 1 1 27 27 TRP HZ2 H 1 6.967 0.020 . 1 . . . A 27 TRP HZ2 . 19300 1 251 . 1 1 27 27 TRP HZ3 H 1 7.080 0.020 . 1 . . . A 27 TRP HZ3 . 19300 1 252 . 1 1 27 27 TRP HH2 H 1 6.796 0.020 . 1 . . . A 27 TRP HH2 . 19300 1 253 . 1 1 27 27 TRP CA C 13 54.798 0.400 . 1 . . . A 27 TRP CA . 19300 1 254 . 1 1 27 27 TRP CB C 13 30.816 0.400 . 1 . . . A 27 TRP CB . 19300 1 255 . 1 1 27 27 TRP N N 15 114.076 0.400 . 1 . . . A 27 TRP N . 19300 1 256 . 1 1 28 28 CYS H H 1 8.856 0.020 . 1 . . . A 28 CYS H . 19300 1 257 . 1 1 28 28 CYS HA H 1 5.028 0.020 . 1 . . . A 28 CYS HA . 19300 1 258 . 1 1 28 28 CYS HB2 H 1 2.627 0.020 . 2 . . . A 28 CYS HB2 . 19300 1 259 . 1 1 28 28 CYS HB3 H 1 3.114 0.020 . 2 . . . A 28 CYS HB3 . 19300 1 260 . 1 1 28 28 CYS CA C 13 56.147 0.400 . 1 . . . A 28 CYS CA . 19300 1 261 . 1 1 28 28 CYS CB C 13 41.586 0.400 . 1 . . . A 28 CYS CB . 19300 1 262 . 1 1 28 28 CYS N N 15 120.417 0.400 . 1 . . . A 28 CYS N . 19300 1 263 . 1 1 29 29 VAL H H 1 9.648 0.020 . 1 . . . A 29 VAL H . 19300 1 264 . 1 1 29 29 VAL HA H 1 4.928 0.020 . 1 . . . A 29 VAL HA . 19300 1 265 . 1 1 29 29 VAL HB H 1 2.627 0.020 . 1 . . . A 29 VAL HB . 19300 1 266 . 1 1 29 29 VAL HG11 H 1 1.256 0.020 . 2 . . . A 29 VAL HG11 . 19300 1 267 . 1 1 29 29 VAL HG12 H 1 1.256 0.020 . 2 . . . A 29 VAL HG12 . 19300 1 268 . 1 1 29 29 VAL HG13 H 1 1.256 0.020 . 2 . . . A 29 VAL HG13 . 19300 1 269 . 1 1 29 29 VAL HG21 H 1 0.992 0.020 . 2 . . . A 29 VAL HG21 . 19300 1 270 . 1 1 29 29 VAL HG22 H 1 0.992 0.020 . 2 . . . A 29 VAL HG22 . 19300 1 271 . 1 1 29 29 VAL HG23 H 1 0.992 0.020 . 2 . . . A 29 VAL HG23 . 19300 1 272 . 1 1 29 29 VAL CA C 13 59.347 0.400 . 1 . . . A 29 VAL CA . 19300 1 273 . 1 1 29 29 VAL CB C 13 35.527 0.400 . 1 . . . A 29 VAL CB . 19300 1 274 . 1 1 29 29 VAL CG1 C 13 22.968 0.400 . 1 . . . A 29 VAL CG1 . 19300 1 275 . 1 1 29 29 VAL CG2 C 13 18.687 0.400 . 1 . . . A 29 VAL CG2 . 19300 1 276 . 1 1 29 29 VAL N N 15 117.638 0.400 . 1 . . . A 29 VAL N . 19300 1 277 . 1 1 30 30 TRP H H 1 7.875 0.020 . 1 . . . A 30 TRP H . 19300 1 278 . 1 1 30 30 TRP HA H 1 4.894 0.020 . 1 . . . A 30 TRP HA . 19300 1 279 . 1 1 30 30 TRP HB2 H 1 3.051 0.020 . 2 . . . A 30 TRP HB2 . 19300 1 280 . 1 1 30 30 TRP HB3 H 1 3.497 0.020 . 2 . . . A 30 TRP HB3 . 19300 1 281 . 1 1 30 30 TRP HD1 H 1 6.987 0.020 . 1 . . . A 30 TRP HD1 . 19300 1 282 . 1 1 30 30 TRP HE1 H 1 8.330 0.020 . 1 . . . A 30 TRP HE1 . 19300 1 283 . 1 1 30 30 TRP HE3 H 1 7.725 0.020 . 1 . . . A 30 TRP HE3 . 19300 1 284 . 1 1 30 30 TRP HZ3 H 1 7.014 0.020 . 1 . . . A 30 TRP HZ3 . 19300 1 285 . 1 1 30 30 TRP CA C 13 58.193 0.400 . 1 . . . A 30 TRP CA . 19300 1 286 . 1 1 30 30 TRP CB C 13 29.880 0.400 . 1 . . . A 30 TRP CB . 19300 1 287 . 1 1 30 30 TRP N N 15 120.857 0.400 . 1 . . . A 30 TRP N . 19300 1 288 . 1 1 31 31 ASP H H 1 8.813 0.020 . 1 . . . A 31 ASP H . 19300 1 289 . 1 1 31 31 ASP HA H 1 4.524 0.020 . 1 . . . A 31 ASP HA . 19300 1 290 . 1 1 31 31 ASP HB2 H 1 2.625 0.020 . 2 . . . A 31 ASP HB2 . 19300 1 291 . 1 1 31 31 ASP HB3 H 1 2.735 0.020 . 2 . . . A 31 ASP HB3 . 19300 1 292 . 1 1 31 31 ASP CA C 13 54.155 0.400 . 1 . . . A 31 ASP CA . 19300 1 293 . 1 1 31 31 ASP CB C 13 40.532 0.400 . 1 . . . A 31 ASP CB . 19300 1 294 . 1 1 31 31 ASP N N 15 122.575 0.400 . 1 . . . A 31 ASP N . 19300 1 295 . 1 1 32 32 GLY H H 1 8.070 0.020 . 1 . . . A 32 GLY H . 19300 1 296 . 1 1 32 32 GLY HA2 H 1 3.692 0.020 . 2 . . . A 32 GLY HA2 . 19300 1 297 . 1 1 32 32 GLY HA3 H 1 4.094 0.020 . 2 . . . A 32 GLY HA3 . 19300 1 298 . 1 1 32 32 GLY CA C 13 45.732 0.400 . 1 . . . A 32 GLY CA . 19300 1 299 . 1 1 33 33 THR H H 1 8.040 0.020 . 1 . . . A 33 THR H . 19300 1 300 . 1 1 33 33 THR HA H 1 4.311 0.020 . 1 . . . A 33 THR HA . 19300 1 301 . 1 1 33 33 THR HB H 1 4.232 0.020 . 1 . . . A 33 THR HB . 19300 1 302 . 1 1 33 33 THR HG21 H 1 1.160 0.020 . 1 . . . A 33 THR HG21 . 19300 1 303 . 1 1 33 33 THR HG22 H 1 1.160 0.020 . 1 . . . A 33 THR HG22 . 19300 1 304 . 1 1 33 33 THR HG23 H 1 1.160 0.020 . 1 . . . A 33 THR HG23 . 19300 1 305 . 1 1 33 33 THR CA C 13 62.204 0.400 . 1 . . . A 33 THR CA . 19300 1 306 . 1 1 33 33 THR CB C 13 70.173 0.400 . 1 . . . A 33 THR CB . 19300 1 307 . 1 1 33 33 THR N N 15 113.474 0.400 . 1 . . . A 33 THR N . 19300 1 308 . 1 1 34 34 PHE H H 1 8.282 0.020 . 1 . . . A 34 PHE H . 19300 1 309 . 1 1 34 34 PHE HA H 1 4.570 0.020 . 1 . . . A 34 PHE HA . 19300 1 310 . 1 1 34 34 PHE HB2 H 1 2.946 0.020 . 2 . . . A 34 PHE HB2 . 19300 1 311 . 1 1 34 34 PHE HB3 H 1 3.134 0.020 . 2 . . . A 34 PHE HB3 . 19300 1 312 . 1 1 34 34 PHE HD1 H 1 7.135 0.020 . 1 . . . A 34 PHE HD1 . 19300 1 313 . 1 1 34 34 PHE HD2 H 1 7.135 0.020 . 1 . . . A 34 PHE HD2 . 19300 1 314 . 1 1 34 34 PHE HE1 H 1 7.238 0.020 . 1 . . . A 34 PHE HE1 . 19300 1 315 . 1 1 34 34 PHE HE2 H 1 7.238 0.020 . 1 . . . A 34 PHE HE2 . 19300 1 316 . 1 1 34 34 PHE CA C 13 57.902 0.400 . 1 . . . A 34 PHE CA . 19300 1 317 . 1 1 34 34 PHE CB C 13 39.674 0.400 . 1 . . . A 34 PHE CB . 19300 1 318 . 1 1 34 34 PHE N N 15 121.941 0.400 . 1 . . . A 34 PHE N . 19300 1 319 . 1 1 35 35 SER H H 1 7.744 0.020 . 1 . . . A 35 SER H . 19300 1 320 . 1 1 35 35 SER HA H 1 4.198 0.020 . 1 . . . A 35 SER HA . 19300 1 321 . 1 1 35 35 SER HB2 H 1 3.821 0.020 . 1 . . . A 35 SER HB2 . 19300 1 322 . 1 1 35 35 SER HB3 H 1 3.821 0.020 . 1 . . . A 35 SER HB3 . 19300 1 323 . 1 1 35 35 SER CA C 13 59.509 0.400 . 1 . . . A 35 SER CA . 19300 1 324 . 1 1 35 35 SER CB C 13 64.940 0.400 . 1 . . . A 35 SER CB . 19300 1 325 . 1 1 35 35 SER N N 15 121.143 0.400 . 1 . . . A 35 SER N . 19300 1 stop_ save_