################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-1H NOESY' . . . 31213 1 2 '2D 1H-1H TOCSY' . . . 31213 1 3 '2D 1H-1H COSY' . . . 31213 1 4 '2D 1H-13C HSQC' . . . 31213 1 5 1D . . . 31213 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 GLY HA2 H 1 4.003 0.020 . 2 . . . . A 1 GLY HA2 . 31213 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.987 0.020 . 2 . . . . A 1 GLY HA3 . 31213 1 3 . 1 . 1 1 1 GLY CA C 13 43.643 0.400 . 1 . . . . A 1 GLY CA . 31213 1 4 . 1 . 1 2 2 CYS H H 1 8.827 0.020 . 1 . . . . A 2 CYS H . 31213 1 5 . 1 . 1 2 2 CYS HA H 1 5.758 0.020 . 1 . . . . A 2 CYS HA . 31213 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.947 0.020 . 2 . . . . A 2 CYS HB2 . 31213 1 7 . 1 . 1 2 2 CYS HB3 H 1 2.987 0.020 . 2 . . . . A 2 CYS HB3 . 31213 1 8 . 1 . 1 2 2 CYS CA C 13 56.210 0.400 . 1 . . . . A 2 CYS CA . 31213 1 9 . 1 . 1 2 2 CYS CB C 13 42.515 0.400 . 1 . . . . A 2 CYS CB . 31213 1 10 . 1 . 1 3 3 THR H H 1 9.053 0.020 . 1 . . . . A 3 THR H . 31213 1 11 . 1 . 1 3 3 THR HA H 1 4.341 0.020 . 1 . . . . A 3 THR HA . 31213 1 12 . 1 . 1 3 3 THR HB H 1 4.302 0.020 . 1 . . . . A 3 THR HB . 31213 1 13 . 1 . 1 3 3 THR HG21 H 1 1.270 0.020 . 1 . . . . A 3 THR HG21 . 31213 1 14 . 1 . 1 3 3 THR HG22 H 1 1.270 0.020 . 1 . . . . A 3 THR HG22 . 31213 1 15 . 1 . 1 3 3 THR HG23 H 1 1.270 0.020 . 1 . . . . A 3 THR HG23 . 31213 1 16 . 1 . 1 3 3 THR CA C 13 62.263 0.400 . 1 . . . . A 3 THR CA . 31213 1 17 . 1 . 1 3 3 THR CB C 13 70.174 0.400 . 1 . . . . A 3 THR CB . 31213 1 18 . 1 . 1 3 3 THR CG2 C 13 21.857 0.400 . 1 . . . . A 3 THR CG2 . 31213 1 19 . 1 . 1 4 4 ARG H H 1 9.046 0.020 . 1 . . . . A 4 ARG H . 31213 1 20 . 1 . 1 4 4 ARG HA H 1 4.896 0.020 . 1 . . . . A 4 ARG HA . 31213 1 21 . 1 . 1 4 4 ARG HB2 H 1 1.814 0.020 . 2 . . . . A 4 ARG HB2 . 31213 1 22 . 1 . 1 4 4 ARG HB3 H 1 2.004 0.020 . 2 . . . . A 4 ARG HB3 . 31213 1 23 . 1 . 1 4 4 ARG HG2 H 1 1.664 0.020 . 2 . . . . A 4 ARG HG2 . 31213 1 24 . 1 . 1 4 4 ARG HG3 H 1 1.664 0.020 . 2 . . . . A 4 ARG HG3 . 31213 1 25 . 1 . 1 4 4 ARG HD2 H 1 3.229 0.020 . 2 . . . . A 4 ARG HD2 . 31213 1 26 . 1 . 1 4 4 ARG HD3 H 1 3.229 0.020 . 2 . . . . A 4 ARG HD3 . 31213 1 27 . 1 . 1 4 4 ARG HE H 1 7.216 0.020 . 1 . . . . A 4 ARG HE . 31213 1 28 . 1 . 1 4 4 ARG CA C 13 56.865 0.400 . 1 . . . . A 4 ARG CA . 31213 1 29 . 1 . 1 4 4 ARG CB C 13 30.375 0.400 . 1 . . . . A 4 ARG CB . 31213 1 30 . 1 . 1 4 4 ARG CG C 13 27.216 0.400 . 1 . . . . A 4 ARG CG . 31213 1 31 . 1 . 1 4 4 ARG CD C 13 43.629 0.400 . 1 . . . . A 4 ARG CD . 31213 1 32 . 1 . 1 5 5 THR H H 1 7.763 0.020 . 1 . . . . A 5 THR H . 31213 1 33 . 1 . 1 5 5 THR HA H 1 4.545 0.020 . 1 . . . . A 5 THR HA . 31213 1 34 . 1 . 1 5 5 THR HB H 1 4.668 0.020 . 1 . . . . A 5 THR HB . 31213 1 35 . 1 . 1 5 5 THR HG21 H 1 1.135 0.020 . 1 . . . . A 5 THR HG21 . 31213 1 36 . 1 . 1 5 5 THR HG22 H 1 1.135 0.020 . 1 . . . . A 5 THR HG22 . 31213 1 37 . 1 . 1 5 5 THR HG23 H 1 1.135 0.020 . 1 . . . . A 5 THR HG23 . 31213 1 38 . 1 . 1 5 5 THR CA C 13 60.668 0.400 . 1 . . . . A 5 THR CA . 31213 1 39 . 1 . 1 5 5 THR CB C 13 71.648 0.400 . 1 . . . . A 5 THR CB . 31213 1 40 . 1 . 1 6 6 CYS H H 1 7.744 0.020 . 1 . . . . A 6 CYS H . 31213 1 41 . 1 . 1 6 6 CYS HA H 1 5.050 0.020 . 1 . . . . A 6 CYS HA . 31213 1 42 . 1 . 1 6 6 CYS HB2 H 1 2.714 0.020 . 2 . . . . A 6 CYS HB2 . 31213 1 43 . 1 . 1 6 6 CYS HB3 H 1 2.517 0.020 . 2 . . . . A 6 CYS HB3 . 31213 1 44 . 1 . 1 6 6 CYS CB C 13 39.698 0.400 . 1 . . . . A 6 CYS CB . 31213 1 45 . 1 . 1 7 7 GLY H H 1 8.821 0.020 . 1 . . . . A 7 GLY H . 31213 1 46 . 1 . 1 7 7 GLY HA2 H 1 4.230 0.020 . 2 . . . . A 7 GLY HA2 . 31213 1 47 . 1 . 1 7 7 GLY HA3 H 1 4.196 0.020 . 2 . . . . A 7 GLY HA3 . 31213 1 48 . 1 . 1 7 7 GLY CA C 13 46.723 0.400 . 1 . . . . A 7 GLY CA . 31213 1 49 . 1 . 1 8 8 GLY H H 1 8.389 0.020 . 1 . . . . A 8 GLY H . 31213 1 50 . 1 . 1 8 8 GLY HA2 H 1 4.062 0.020 . 2 . . . . A 8 GLY HA2 . 31213 1 51 . 1 . 1 8 8 GLY HA3 H 1 4.425 0.020 . 2 . . . . A 8 GLY HA3 . 31213 1 52 . 1 . 1 8 8 GLY CA C 13 45.277 0.400 . 1 . . . . A 8 GLY CA . 31213 1 53 . 1 . 1 9 9 HYP CA C 13 63.781 0.400 . 1 . . . . A 9 HYP CA . 31213 1 54 . 1 . 1 9 9 HYP CB C 13 40.478 0.400 . 1 . . . . A 9 HYP CB . 31213 1 55 . 1 . 1 9 9 HYP CD C 13 57.565 0.400 . 1 . . . . A 9 HYP CD . 31213 1 56 . 1 . 1 9 9 HYP CG C 13 72.547 0.400 . 1 . . . . A 9 HYP CG . 31213 1 57 . 1 . 1 9 9 HYP HA H 1 4.496 0.020 . 1 . . . . A 9 HYP HA . 31213 1 58 . 1 . 1 9 9 HYP HB2 H 1 2.058 0.020 . 2 . . . . A 9 HYP HB2 . 31213 1 59 . 1 . 1 9 9 HYP HB3 H 1 2.422 0.020 . 2 . . . . A 9 HYP HB3 . 31213 1 60 . 1 . 1 9 9 HYP HD1 H 1 3.678 0.020 . 1 . . . . A 9 HYP HD1 . 31213 1 61 . 1 . 1 9 9 HYP HD22 H 1 3.891 0.020 . 2 . . . . A 9 HYP HD22 . 31213 1 62 . 1 . 1 9 9 HYP HD23 H 1 3.891 0.020 . 2 . . . . A 9 HYP HD23 . 31213 1 63 . 1 . 1 9 9 HYP HG H 1 4.631 0.020 . 1 . . . . A 9 HYP HG . 31213 1 64 . 1 . 1 10 10 LYS H H 1 8.768 0.020 . 1 . . . . A 10 LYS H . 31213 1 65 . 1 . 1 10 10 LYS HA H 1 4.424 0.020 . 1 . . . . A 10 LYS HA . 31213 1 66 . 1 . 1 10 10 LYS HB2 H 1 1.994 0.020 . 2 . . . . A 10 LYS HB2 . 31213 1 67 . 1 . 1 10 10 LYS HB3 H 1 1.994 0.020 . 2 . . . . A 10 LYS HB3 . 31213 1 68 . 1 . 1 10 10 LYS HG2 H 1 1.380 0.020 . 2 . . . . A 10 LYS HG2 . 31213 1 69 . 1 . 1 10 10 LYS HG3 H 1 1.288 0.020 . 2 . . . . A 10 LYS HG3 . 31213 1 70 . 1 . 1 10 10 LYS HD2 H 1 1.685 0.020 . 2 . . . . A 10 LYS HD2 . 31213 1 71 . 1 . 1 10 10 LYS HD3 H 1 1.646 0.020 . 2 . . . . A 10 LYS HD3 . 31213 1 72 . 1 . 1 10 10 LYS HE2 H 1 2.951 0.020 . 2 . . . . A 10 LYS HE2 . 31213 1 73 . 1 . 1 10 10 LYS HE3 H 1 2.951 0.020 . 2 . . . . A 10 LYS HE3 . 31213 1 74 . 1 . 1 10 10 LYS HZ1 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ1 . 31213 1 75 . 1 . 1 10 10 LYS HZ2 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ2 . 31213 1 76 . 1 . 1 10 10 LYS HZ3 H 1 7.543 0.020 . 1 . . . . A 10 LYS HZ3 . 31213 1 77 . 1 . 1 10 10 LYS CA C 13 55.334 0.400 . 1 . . . . A 10 LYS CA . 31213 1 78 . 1 . 1 10 10 LYS CB C 13 32.184 0.400 . 1 . . . . A 10 LYS CB . 31213 1 79 . 1 . 1 10 10 LYS CG C 13 25.668 0.400 . 1 . . . . A 10 LYS CG . 31213 1 80 . 1 . 1 11 11 CYS H H 1 7.824 0.020 . 1 . . . . A 11 CYS H . 31213 1 81 . 1 . 1 11 11 CYS HA H 1 3.929 0.020 . 1 . . . . A 11 CYS HA . 31213 1 82 . 1 . 1 11 11 CYS HB2 H 1 2.186 0.020 . 2 . . . . A 11 CYS HB2 . 31213 1 83 . 1 . 1 11 11 CYS HB3 H 1 3.128 0.020 . 2 . . . . A 11 CYS HB3 . 31213 1 84 . 1 . 1 11 11 CYS CA C 13 56.102 0.400 . 1 . . . . A 11 CYS CA . 31213 1 85 . 1 . 1 11 11 CYS CB C 13 35.825 0.400 . 1 . . . . A 11 CYS CB . 31213 1 86 . 1 . 1 12 12 THR H H 1 8.277 0.020 . 1 . . . . A 12 THR H . 31213 1 87 . 1 . 1 12 12 THR HA H 1 4.661 0.020 . 1 . . . . A 12 THR HA . 31213 1 88 . 1 . 1 12 12 THR HB H 1 4.289 0.020 . 1 . . . . A 12 THR HB . 31213 1 89 . 1 . 1 12 12 THR HG21 H 1 1.110 0.020 . 1 . . . . A 12 THR HG21 . 31213 1 90 . 1 . 1 12 12 THR HG22 H 1 1.110 0.020 . 1 . . . . A 12 THR HG22 . 31213 1 91 . 1 . 1 12 12 THR HG23 H 1 1.110 0.020 . 1 . . . . A 12 THR HG23 . 31213 1 92 . 1 . 1 12 12 THR CA C 13 59.959 0.400 . 1 . . . . A 12 THR CA . 31213 1 93 . 1 . 1 12 12 THR CB C 13 71.681 0.400 . 1 . . . . A 12 THR CB . 31213 1 94 . 1 . 1 13 13 GLY H H 1 8.163 0.020 . 1 . . . . A 13 GLY H . 31213 1 95 . 1 . 1 13 13 GLY HA2 H 1 3.769 0.020 . 2 . . . . A 13 GLY HA2 . 31213 1 96 . 1 . 1 13 13 GLY HA3 H 1 4.846 0.020 . 2 . . . . A 13 GLY HA3 . 31213 1 97 . 1 . 1 13 13 GLY CA C 13 45.077 0.400 . 1 . . . . A 13 GLY CA . 31213 1 98 . 1 . 1 14 14 THR H H 1 8.235 0.020 . 1 . . . . A 14 THR H . 31213 1 99 . 1 . 1 14 14 THR HA H 1 4.615 0.020 . 1 . . . . A 14 THR HA . 31213 1 100 . 1 . 1 14 14 THR HB H 1 4.081 0.020 . 1 . . . . A 14 THR HB . 31213 1 101 . 1 . 1 14 14 THR HG21 H 1 1.157 0.020 . 1 . . . . A 14 THR HG21 . 31213 1 102 . 1 . 1 14 14 THR HG22 H 1 1.157 0.020 . 1 . . . . A 14 THR HG22 . 31213 1 103 . 1 . 1 14 14 THR HG23 H 1 1.157 0.020 . 1 . . . . A 14 THR HG23 . 31213 1 104 . 1 . 1 14 14 THR CA C 13 60.702 0.400 . 1 . . . . A 14 THR CA . 31213 1 105 . 1 . 1 14 14 THR CB C 13 71.689 0.400 . 1 . . . . A 14 THR CB . 31213 1 106 . 1 . 1 14 14 THR CG2 C 13 21.779 0.400 . 1 . . . . A 14 THR CG2 . 31213 1 107 . 1 . 1 15 15 CYS H H 1 8.706 0.020 . 1 . . . . A 15 CYS H . 31213 1 108 . 1 . 1 15 15 CYS HA H 1 4.780 0.020 . 1 . . . . A 15 CYS HA . 31213 1 109 . 1 . 1 15 15 CYS HB2 H 1 3.223 0.020 . 2 . . . . A 15 CYS HB2 . 31213 1 110 . 1 . 1 15 15 CYS HB3 H 1 2.921 0.020 . 2 . . . . A 15 CYS HB3 . 31213 1 111 . 1 . 1 15 15 CYS CB C 13 48.233 0.400 . 1 . . . . A 15 CYS CB . 31213 1 112 . 1 . 1 16 16 THR H H 1 8.060 0.020 . 1 . . . . A 16 THR H . 31213 1 113 . 1 . 1 16 16 THR HA H 1 4.498 0.020 . 1 . . . . A 16 THR HA . 31213 1 114 . 1 . 1 16 16 THR HB H 1 4.117 0.020 . 1 . . . . A 16 THR HB . 31213 1 115 . 1 . 1 16 16 THR HG21 H 1 1.143 0.020 . 1 . . . . A 16 THR HG21 . 31213 1 116 . 1 . 1 16 16 THR HG22 H 1 1.143 0.020 . 1 . . . . A 16 THR HG22 . 31213 1 117 . 1 . 1 16 16 THR HG23 H 1 1.143 0.020 . 1 . . . . A 16 THR HG23 . 31213 1 118 . 1 . 1 16 16 THR CA C 13 60.572 0.400 . 1 . . . . A 16 THR CA . 31213 1 119 . 1 . 1 16 16 THR CB C 13 71.710 0.400 . 1 . . . . A 16 THR CB . 31213 1 120 . 1 . 1 16 16 THR CG2 C 13 22.541 0.400 . 1 . . . . A 16 THR CG2 . 31213 1 121 . 1 . 1 17 17 CYS H H 1 8.267 0.020 . 1 . . . . A 17 CYS H . 31213 1 122 . 1 . 1 17 17 CYS HA H 1 5.559 0.020 . 1 . . . . A 17 CYS HA . 31213 1 123 . 1 . 1 17 17 CYS HB2 H 1 3.092 0.020 . 2 . . . . A 17 CYS HB2 . 31213 1 124 . 1 . 1 17 17 CYS HB3 H 1 3.092 0.020 . 2 . . . . A 17 CYS HB3 . 31213 1 125 . 1 . 1 17 17 CYS CA C 13 55.866 0.400 . 1 . . . . A 17 CYS CA . 31213 1 126 . 1 . 1 17 17 CYS CB C 13 48.293 0.400 . 1 . . . . A 17 CYS CB . 31213 1 127 . 1 . 1 18 18 THR H H 1 8.508 0.020 . 1 . . . . A 18 THR H . 31213 1 128 . 1 . 1 18 18 THR HA H 1 4.091 0.020 . 1 . . . . A 18 THR HA . 31213 1 129 . 1 . 1 18 18 THR HB H 1 4.206 0.020 . 1 . . . . A 18 THR HB . 31213 1 130 . 1 . 1 18 18 THR HG21 H 1 1.319 0.020 . 1 . . . . A 18 THR HG21 . 31213 1 131 . 1 . 1 18 18 THR HG22 H 1 1.319 0.020 . 1 . . . . A 18 THR HG22 . 31213 1 132 . 1 . 1 18 18 THR HG23 H 1 1.319 0.020 . 1 . . . . A 18 THR HG23 . 31213 1 133 . 1 . 1 18 18 THR CA C 13 63.913 0.400 . 1 . . . . A 18 THR CA . 31213 1 134 . 1 . 1 18 18 THR CB C 13 69.438 0.400 . 1 . . . . A 18 THR CB . 31213 1 135 . 1 . 1 18 18 THR CG2 C 13 22.562 0.400 . 1 . . . . A 18 THR CG2 . 31213 1 136 . 1 . 1 19 19 ASN H H 1 8.868 0.020 . 1 . . . . A 19 ASN H . 31213 1 137 . 1 . 1 19 19 ASN HA H 1 4.575 0.020 . 1 . . . . A 19 ASN HA . 31213 1 138 . 1 . 1 19 19 ASN HB2 H 1 2.921 0.020 . 2 . . . . A 19 ASN HB2 . 31213 1 139 . 1 . 1 19 19 ASN HB3 H 1 2.907 0.020 . 2 . . . . A 19 ASN HB3 . 31213 1 140 . 1 . 1 19 19 ASN HD21 H 1 7.660 0.020 . 2 . . . . A 19 ASN HD21 . 31213 1 141 . 1 . 1 19 19 ASN HD22 H 1 6.861 0.020 . 2 . . . . A 19 ASN HD22 . 31213 1 142 . 1 . 1 19 19 ASN CA C 13 54.522 0.400 . 1 . . . . A 19 ASN CA . 31213 1 143 . 1 . 1 19 19 ASN CB C 13 38.165 0.400 . 1 . . . . A 19 ASN CB . 31213 1 144 . 1 . 1 20 20 SER H H 1 7.444 0.020 . 1 . . . . A 20 SER H . 31213 1 145 . 1 . 1 20 20 SER HA H 1 4.771 0.020 . 1 . . . . A 20 SER HA . 31213 1 146 . 1 . 1 20 20 SER HB2 H 1 3.649 0.020 . 2 . . . . A 20 SER HB2 . 31213 1 147 . 1 . 1 20 20 SER HB3 H 1 3.620 0.020 . 2 . . . . A 20 SER HB3 . 31213 1 148 . 1 . 1 20 20 SER CA C 13 58.406 0.400 . 1 . . . . A 20 SER CA . 31213 1 149 . 1 . 1 20 20 SER CB C 13 65.474 0.400 . 1 . . . . A 20 SER CB . 31213 1 150 . 1 . 1 21 21 SER H H 1 8.592 0.020 . 1 . . . . A 21 SER H . 31213 1 151 . 1 . 1 21 21 SER HA H 1 4.678 0.020 . 1 . . . . A 21 SER HA . 31213 1 152 . 1 . 1 21 21 SER HB2 H 1 3.885 0.020 . 2 . . . . A 21 SER HB2 . 31213 1 153 . 1 . 1 21 21 SER HB3 H 1 3.885 0.020 . 2 . . . . A 21 SER HB3 . 31213 1 154 . 1 . 1 21 21 SER CA C 13 58.412 0.400 . 1 . . . . A 21 SER CA . 31213 1 155 . 1 . 1 21 21 SER CB C 13 65.374 0.400 . 1 . . . . A 21 SER CB . 31213 1 156 . 1 . 1 22 22 LYS H H 1 8.594 0.020 . 1 . . . . A 22 LYS H . 31213 1 157 . 1 . 1 22 22 LYS HA H 1 4.327 0.020 . 1 . . . . A 22 LYS HA . 31213 1 158 . 1 . 1 22 22 LYS HB2 H 1 1.861 0.020 . 2 . . . . A 22 LYS HB2 . 31213 1 159 . 1 . 1 22 22 LYS HB3 H 1 1.886 0.020 . 2 . . . . A 22 LYS HB3 . 31213 1 160 . 1 . 1 22 22 LYS HG2 H 1 1.406 0.020 . 2 . . . . A 22 LYS HG2 . 31213 1 161 . 1 . 1 22 22 LYS HG3 H 1 1.406 0.020 . 2 . . . . A 22 LYS HG3 . 31213 1 162 . 1 . 1 22 22 LYS HD2 H 1 1.682 0.020 . 2 . . . . A 22 LYS HD2 . 31213 1 163 . 1 . 1 22 22 LYS HD3 H 1 1.682 0.020 . 2 . . . . A 22 LYS HD3 . 31213 1 164 . 1 . 1 22 22 LYS HE2 H 1 2.974 0.020 . 2 . . . . A 22 LYS HE2 . 31213 1 165 . 1 . 1 22 22 LYS HE3 H 1 2.974 0.020 . 2 . . . . A 22 LYS HE3 . 31213 1 166 . 1 . 1 22 22 LYS HZ1 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ1 . 31213 1 167 . 1 . 1 22 22 LYS HZ2 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ2 . 31213 1 168 . 1 . 1 22 22 LYS HZ3 H 1 7.513 0.020 . 1 . . . . A 22 LYS HZ3 . 31213 1 169 . 1 . 1 22 22 LYS CA C 13 56.866 0.400 . 1 . . . . A 22 LYS CA . 31213 1 170 . 1 . 1 22 22 LYS CB C 13 31.902 0.400 . 1 . . . . A 22 LYS CB . 31213 1 171 . 1 . 1 22 22 LYS CG C 13 24.890 0.400 . 1 . . . . A 22 LYS CG . 31213 1 172 . 1 . 1 22 22 LYS CD C 13 29.582 0.400 . 1 . . . . A 22 LYS CD . 31213 1 173 . 1 . 1 23 23 CYS H H 1 8.532 0.020 . 1 . . . . A 23 CYS H . 31213 1 174 . 1 . 1 23 23 CYS HA H 1 5.453 0.020 . 1 . . . . A 23 CYS HA . 31213 1 175 . 1 . 1 23 23 CYS HB2 H 1 3.084 0.020 . 2 . . . . A 23 CYS HB2 . 31213 1 176 . 1 . 1 23 23 CYS HB3 H 1 2.904 0.020 . 2 . . . . A 23 CYS HB3 . 31213 1 177 . 1 . 1 23 23 CYS CA C 13 56.091 0.400 . 1 . . . . A 23 CYS CA . 31213 1 178 . 1 . 1 23 23 CYS CB C 13 47.569 0.400 . 1 . . . . A 23 CYS CB . 31213 1 179 . 1 . 1 24 24 GLY H H 1 8.826 0.020 . 1 . . . . A 24 GLY H . 31213 1 180 . 1 . 1 24 24 GLY HA2 H 1 3.976 0.020 . 2 . . . . A 24 GLY HA2 . 31213 1 181 . 1 . 1 24 24 GLY HA3 H 1 4.440 0.020 . 2 . . . . A 24 GLY HA3 . 31213 1 182 . 1 . 1 24 24 GLY CA C 13 44.936 0.400 . 1 . . . . A 24 GLY CA . 31213 1 183 . 1 . 1 25 25 CYS H H 1 8.698 0.020 . 1 . . . . A 25 CYS H . 31213 1 184 . 1 . 1 25 25 CYS HA H 1 4.977 0.020 . 1 . . . . A 25 CYS HA . 31213 1 185 . 1 . 1 25 25 CYS HB2 H 1 2.508 0.020 . 2 . . . . A 25 CYS HB2 . 31213 1 186 . 1 . 1 25 25 CYS HB3 H 1 2.832 0.020 . 2 . . . . A 25 CYS HB3 . 31213 1 187 . 1 . 1 25 25 CYS CB C 13 39.310 0.400 . 1 . . . . A 25 CYS CB . 31213 1 188 . 1 . 1 26 26 ARG H H 1 9.093 0.020 . 1 . . . . A 26 ARG H . 31213 1 189 . 1 . 1 26 26 ARG HA H 1 4.669 0.020 . 1 . . . . A 26 ARG HA . 31213 1 190 . 1 . 1 26 26 ARG HB2 H 1 1.730 0.020 . 2 . . . . A 26 ARG HB2 . 31213 1 191 . 1 . 1 26 26 ARG HB3 H 1 1.985 0.020 . 2 . . . . A 26 ARG HB3 . 31213 1 192 . 1 . 1 26 26 ARG HG2 H 1 1.459 0.020 . 2 . . . . A 26 ARG HG2 . 31213 1 193 . 1 . 1 26 26 ARG HG3 H 1 1.576 0.020 . 2 . . . . A 26 ARG HG3 . 31213 1 194 . 1 . 1 26 26 ARG HD2 H 1 3.137 0.020 . 2 . . . . A 26 ARG HD2 . 31213 1 195 . 1 . 1 26 26 ARG HD3 H 1 3.182 0.020 . 2 . . . . A 26 ARG HD3 . 31213 1 196 . 1 . 1 26 26 ARG HE H 1 7.058 0.020 . 1 . . . . A 26 ARG HE . 31213 1 197 . 1 . 1 26 26 ARG CB C 13 33.515 0.400 . 1 . . . . A 26 ARG CB . 31213 1 198 . 1 . 1 26 26 ARG CG C 13 26.413 0.400 . 1 . . . . A 26 ARG CG . 31213 1 199 . 1 . 1 26 26 ARG CD C 13 43.637 0.400 . 1 . . . . A 26 ARG CD . 31213 1 200 . 1 . 1 27 27 TYR H H 1 8.687 0.020 . 1 . . . . A 27 TYR H . 31213 1 201 . 1 . 1 27 27 TYR HA H 1 4.884 0.020 . 1 . . . . A 27 TYR HA . 31213 1 202 . 1 . 1 27 27 TYR HB2 H 1 2.735 0.020 . 2 . . . . A 27 TYR HB2 . 31213 1 203 . 1 . 1 27 27 TYR HB3 H 1 2.688 0.020 . 2 . . . . A 27 TYR HB3 . 31213 1 204 . 1 . 1 27 27 TYR HD1 H 1 6.813 0.020 . 1 . . . . A 27 TYR HD1 . 31213 1 205 . 1 . 1 27 27 TYR HD2 H 1 6.813 0.020 . 1 . . . . A 27 TYR HD2 . 31213 1 206 . 1 . 1 27 27 TYR HE1 H 1 6.644 0.020 . 1 . . . . A 27 TYR HE1 . 31213 1 207 . 1 . 1 27 27 TYR HE2 H 1 6.644 0.020 . 1 . . . . A 27 TYR HE2 . 31213 1 208 . 1 . 1 27 27 TYR CB C 13 39.349 0.400 . 1 . . . . A 27 TYR CB . 31213 1 209 . 1 . 1 27 27 TYR CD1 C 13 133.258 0.400 . 3 . . . . A 27 TYR CD1 . 31213 1 210 . 1 . 1 27 27 TYR CE1 C 13 118.467 0.400 . 3 . . . . A 27 TYR CE1 . 31213 1 211 . 1 . 1 28 28 ASN H H 1 8.516 0.020 . 1 . . . . A 28 ASN H . 31213 1 212 . 1 . 1 28 28 ASN HA H 1 4.759 0.020 . 1 . . . . A 28 ASN HA . 31213 1 213 . 1 . 1 28 28 ASN HB2 H 1 2.519 0.020 . 2 . . . . A 28 ASN HB2 . 31213 1 214 . 1 . 1 28 28 ASN HB3 H 1 2.493 0.020 . 2 . . . . A 28 ASN HB3 . 31213 1 215 . 1 . 1 28 28 ASN HD21 H 1 6.655 0.020 . 2 . . . . A 28 ASN HD21 . 31213 1 216 . 1 . 1 28 28 ASN HD22 H 1 7.342 0.020 . 2 . . . . A 28 ASN HD22 . 31213 1 217 . 1 . 1 28 28 ASN CA C 13 52.074 0.400 . 1 . . . . A 28 ASN CA . 31213 1 218 . 1 . 1 28 28 ASN CB C 13 41.317 0.400 . 1 . . . . A 28 ASN CB . 31213 1 219 . 1 . 1 29 29 VAL H H 1 8.270 0.020 . 1 . . . . A 29 VAL H . 31213 1 220 . 1 . 1 29 29 VAL HA H 1 3.774 0.020 . 1 . . . . A 29 VAL HA . 31213 1 221 . 1 . 1 29 29 VAL HB H 1 1.721 0.020 . 1 . . . . A 29 VAL HB . 31213 1 222 . 1 . 1 29 29 VAL HG11 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG11 . 31213 1 223 . 1 . 1 29 29 VAL HG12 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG12 . 31213 1 224 . 1 . 1 29 29 VAL HG13 H 1 0.732 0.020 . 2 . . . . A 29 VAL HG13 . 31213 1 225 . 1 . 1 29 29 VAL HG21 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG21 . 31213 1 226 . 1 . 1 29 29 VAL HG22 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG22 . 31213 1 227 . 1 . 1 29 29 VAL HG23 H 1 0.753 0.020 . 2 . . . . A 29 VAL HG23 . 31213 1 228 . 1 . 1 29 29 VAL CA C 13 63.310 0.400 . 1 . . . . A 29 VAL CA . 31213 1 229 . 1 . 1 29 29 VAL CB C 13 32.637 0.400 . 1 . . . . A 29 VAL CB . 31213 1 230 . 1 . 1 29 29 VAL CG1 C 13 21.387 0.400 . 2 . . . . A 29 VAL CG1 . 31213 1 231 . 1 . 1 29 29 VAL CG2 C 13 21.025 0.400 . 2 . . . . A 29 VAL CG2 . 31213 1 232 . 1 . 1 30 30 HIS H H 1 7.833 0.020 . 1 . . . . A 30 HIS H . 31213 1 233 . 1 . 1 30 30 HIS HA H 1 4.993 0.020 . 1 . . . . A 30 HIS HA . 31213 1 234 . 1 . 1 30 30 HIS HB2 H 1 3.249 0.020 . 2 . . . . A 30 HIS HB2 . 31213 1 235 . 1 . 1 30 30 HIS HB3 H 1 3.075 0.020 . 2 . . . . A 30 HIS HB3 . 31213 1 236 . 1 . 1 30 30 HIS HD2 H 1 7.078 0.020 . 1 . . . . A 30 HIS HD2 . 31213 1 237 . 1 . 1 30 30 HIS HE1 H 1 8.068 0.020 . 1 . . . . A 30 HIS HE1 . 31213 1 238 . 1 . 1 30 30 HIS CA C 13 54.462 0.400 . 1 . . . . A 30 HIS CA . 31213 1 239 . 1 . 1 30 30 HIS CB C 13 30.910 0.400 . 1 . . . . A 30 HIS CB . 31213 1 240 . 1 . 1 31 31 PRO HA H 1 4.311 0.020 . 1 . . . . A 31 PRO HA . 31213 1 241 . 1 . 1 31 31 PRO HB2 H 1 2.378 0.020 . 2 . . . . A 31 PRO HB2 . 31213 1 242 . 1 . 1 31 31 PRO HB3 H 1 1.958 0.020 . 2 . . . . A 31 PRO HB3 . 31213 1 243 . 1 . 1 31 31 PRO HG2 H 1 1.993 0.020 . 2 . . . . A 31 PRO HG2 . 31213 1 244 . 1 . 1 31 31 PRO HG3 H 1 2.129 0.020 . 2 . . . . A 31 PRO HG3 . 31213 1 245 . 1 . 1 31 31 PRO HD2 H 1 3.872 0.020 . 2 . . . . A 31 PRO HD2 . 31213 1 246 . 1 . 1 31 31 PRO HD3 H 1 3.607 0.020 . 2 . . . . A 31 PRO HD3 . 31213 1 247 . 1 . 1 31 31 PRO CA C 13 66.177 0.400 . 1 . . . . A 31 PRO CA . 31213 1 248 . 1 . 1 31 31 PRO CB C 13 31.927 0.400 . 1 . . . . A 31 PRO CB . 31213 1 249 . 1 . 1 31 31 PRO CG C 13 28.065 0.400 . 1 . . . . A 31 PRO CG . 31213 1 250 . 1 . 1 32 32 SER H H 1 8.089 0.020 . 1 . . . . A 32 SER H . 31213 1 251 . 1 . 1 32 32 SER HA H 1 4.497 0.020 . 1 . . . . A 32 SER HA . 31213 1 252 . 1 . 1 32 32 SER HB2 H 1 4.045 0.020 . 2 . . . . A 32 SER HB2 . 31213 1 253 . 1 . 1 32 32 SER HB3 H 1 3.922 0.020 . 2 . . . . A 32 SER HB3 . 31213 1 254 . 1 . 1 32 32 SER CA C 13 58.429 0.400 . 1 . . . . A 32 SER CA . 31213 1 255 . 1 . 1 32 32 SER CB C 13 63.886 0.400 . 1 . . . . A 32 SER CB . 31213 1 256 . 1 . 1 33 33 GLY H H 1 7.977 0.020 . 1 . . . . A 33 GLY H . 31213 1 257 . 1 . 1 33 33 GLY HA2 H 1 4.405 0.020 . 2 . . . . A 33 GLY HA2 . 31213 1 258 . 1 . 1 33 33 GLY HA3 H 1 3.827 0.020 . 2 . . . . A 33 GLY HA3 . 31213 1 259 . 1 . 1 33 33 GLY CA C 13 45.182 0.400 . 1 . . . . A 33 GLY CA . 31213 1 260 . 1 . 1 34 34 BTR H H 1 8.436 0.020 . 1 . . . . A 34 BTR H . 31213 1 261 . 1 . 1 34 34 BTR CB C 13 30.343 0.400 . 1 . . . . A 34 BTR CB . 31213 1 262 . 1 . 1 34 34 BTR CD1 C 13 127.937 0.400 . 1 . . . . A 34 BTR CD1 . 31213 1 263 . 1 . 1 34 34 BTR CE3 C 13 122.355 0.400 . 1 . . . . A 34 BTR CE3 . 31213 1 264 . 1 . 1 34 34 BTR CZ2 C 13 117.600 0.400 . 1 . . . . A 34 BTR CZ2 . 31213 1 265 . 1 . 1 34 34 BTR CZ3 C 13 124.711 0.400 . 1 . . . . A 34 BTR CZ3 . 31213 1 266 . 1 . 1 34 34 BTR HA H 1 4.899 0.020 . 1 . . . . A 34 BTR HA . 31213 1 267 . 1 . 1 34 34 BTR HB2 H 1 3.113 0.020 . 2 . . . . A 34 BTR HB2 . 31213 1 268 . 1 . 1 34 34 BTR HB3 H 1 3.113 0.020 . 2 . . . . A 34 BTR HB3 . 31213 1 269 . 1 . 1 34 34 BTR HD1 H 1 7.152 0.020 . 1 . . . . A 34 BTR HD1 . 31213 1 270 . 1 . 1 34 34 BTR HE1 H 1 10.180 0.020 . 1 . . . . A 34 BTR HE1 . 31213 1 271 . 1 . 1 34 34 BTR HE3 H 1 7.092 0.020 . 1 . . . . A 34 BTR HE3 . 31213 1 272 . 1 . 1 34 34 BTR HZ2 H 1 7.506 0.020 . 1 . . . . A 34 BTR HZ2 . 31213 1 273 . 1 . 1 35 35 GLY H H 1 8.424 0.020 . 1 . . . . A 35 GLY H . 31213 1 274 . 1 . 1 35 35 GLY HA2 H 1 4.074 0.020 . 2 . . . . A 35 GLY HA2 . 31213 1 275 . 1 . 1 35 35 GLY HA3 H 1 3.935 0.020 . 2 . . . . A 35 GLY HA3 . 31213 1 276 . 1 . 1 35 35 GLY CA C 13 45.179 0.400 . 1 . . . . A 35 GLY CA . 31213 1 277 . 1 . 1 36 36 CYS H H 1 8.705 0.020 . 1 . . . . A 36 CYS H . 31213 1 278 . 1 . 1 36 36 CYS HA H 1 4.827 0.020 . 1 . . . . A 36 CYS HA . 31213 1 279 . 1 . 1 36 36 CYS HB2 H 1 2.617 0.020 . 2 . . . . A 36 CYS HB2 . 31213 1 280 . 1 . 1 36 36 CYS HB3 H 1 2.758 0.020 . 2 . . . . A 36 CYS HB3 . 31213 1 281 . 1 . 1 36 36 CYS CB C 13 37.384 0.400 . 1 . . . . A 36 CYS CB . 31213 1 282 . 1 . 1 37 37 GLY H H 1 8.359 0.020 . 1 . . . . A 37 GLY H . 31213 1 283 . 1 . 1 37 37 GLY HA2 H 1 3.830 0.020 . 2 . . . . A 37 GLY HA2 . 31213 1 284 . 1 . 1 37 37 GLY HA3 H 1 4.083 0.020 . 2 . . . . A 37 GLY HA3 . 31213 1 285 . 1 . 1 37 37 GLY CA C 13 45.089 0.400 . 1 . . . . A 37 GLY CA . 31213 1 286 . 1 . 1 38 38 CYS H H 1 8.474 0.020 . 1 . . . . A 38 CYS H . 31213 1 287 . 1 . 1 38 38 CYS HA H 1 4.922 0.020 . 1 . . . . A 38 CYS HA . 31213 1 288 . 1 . 1 38 38 CYS HB2 H 1 2.999 0.020 . 2 . . . . A 38 CYS HB2 . 31213 1 289 . 1 . 1 38 38 CYS HB3 H 1 2.829 0.020 . 2 . . . . A 38 CYS HB3 . 31213 1 290 . 1 . 1 38 38 CYS CB C 13 42.827 0.400 . 1 . . . . A 38 CYS CB . 31213 1 291 . 1 . 1 39 39 ALA H H 1 9.197 0.020 . 1 . . . . A 39 ALA H . 31213 1 292 . 1 . 1 39 39 ALA HA H 1 4.715 0.020 . 1 . . . . A 39 ALA HA . 31213 1 293 . 1 . 1 39 39 ALA HB1 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB1 . 31213 1 294 . 1 . 1 39 39 ALA HB2 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB2 . 31213 1 295 . 1 . 1 39 39 ALA HB3 H 1 1.362 0.020 . 1 . . . . A 39 ALA HB3 . 31213 1 296 . 1 . 1 39 39 ALA CA C 13 51.423 0.400 . 1 . . . . A 39 ALA CA . 31213 1 297 . 1 . 1 39 39 ALA CB C 13 21.810 0.400 . 1 . . . . A 39 ALA CB . 31213 1 298 . 1 . 1 40 40 CYS H H 1 8.847 0.020 . 1 . . . . A 40 CYS H . 31213 1 299 . 1 . 1 40 40 CYS HA H 1 5.388 0.020 . 1 . . . . A 40 CYS HA . 31213 1 300 . 1 . 1 40 40 CYS HB2 H 1 3.289 0.020 . 2 . . . . A 40 CYS HB2 . 31213 1 301 . 1 . 1 40 40 CYS HB3 H 1 2.982 0.020 . 2 . . . . A 40 CYS HB3 . 31213 1 302 . 1 . 1 40 40 CYS CA C 13 56.066 0.400 . 1 . . . . A 40 CYS CA . 31213 1 303 . 1 . 1 40 40 CYS CB C 13 46.742 0.400 . 1 . . . . A 40 CYS CB . 31213 1 304 . 1 . 1 41 41 SER H H 1 8.347 0.020 . 1 . . . . A 41 SER H . 31213 1 305 . 1 . 1 41 41 SER HA H 1 4.532 0.020 . 1 . . . . A 41 SER HA . 31213 1 306 . 1 . 1 41 41 SER HB2 H 1 3.912 0.020 . 2 . . . . A 41 SER HB2 . 31213 1 307 . 1 . 1 41 41 SER HB3 H 1 3.912 0.020 . 2 . . . . A 41 SER HB3 . 31213 1 308 . 1 . 1 41 41 SER CA C 13 58.444 0.400 . 1 . . . . A 41 SER CA . 31213 1 309 . 1 . 1 41 41 SER CB C 13 64.650 0.400 . 1 . . . . A 41 SER CB . 31213 1 stop_ save_