################################### # 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 19683 _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 _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' . . . 19683 1 2 '2D 1H-13C HSQC' . . . 19683 1 3 '2D 1H-1H TOCSY' . . . 19683 1 4 '2D DQF-COSY' . . . 19683 1 5 '3D CBCA(CO)NH' . . . 19683 1 6 '3D HNCA' . . . 19683 1 7 '3D 1H-15N NOESY' . . . 19683 1 8 '3D 1H-15N TOCSY' . . . 19683 1 9 '2D 1H-15N HSQC' . . . 19683 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 19683 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 GLY H H 1 8.334 . . . . . . A 1 GLY H1 . 19683 1 2 . 1 1 1 1 GLY HA2 H 1 3.931 . . . . . . A 1 GLY HA2 . 19683 1 3 . 1 1 1 1 GLY HA3 H 1 3.868 . . . . . . A 1 GLY HA3 . 19683 1 4 . 1 1 1 1 GLY CA C 13 45.204 . . . . . . A 1 GLY CA . 19683 1 5 . 1 1 1 1 GLY N N 15 108.203 . . . . . . A 1 GLY N . 19683 1 6 . 1 1 2 2 LEU H H 1 8.344 . . . . . . A 2 LEU H . 19683 1 7 . 1 1 2 2 LEU HA H 1 4.416 . . . . . . A 2 LEU HA . 19683 1 8 . 1 1 2 2 LEU HB2 H 1 1.636 . . . . . . A 2 LEU HB2 . 19683 1 9 . 1 1 2 2 LEU HB3 H 1 1.636 . . . . . . A 2 LEU HB3 . 19683 1 10 . 1 1 2 2 LEU HG H 1 1.514 . . . . . . A 2 LEU HG . 19683 1 11 . 1 1 2 2 LEU HD11 H 1 0.714 . . . . . . A 2 LEU HD11 . 19683 1 12 . 1 1 2 2 LEU HD12 H 1 0.714 . . . . . . A 2 LEU HD12 . 19683 1 13 . 1 1 2 2 LEU HD13 H 1 0.714 . . . . . . A 2 LEU HD13 . 19683 1 14 . 1 1 2 2 LEU HD21 H 1 0.714 . . . . . . A 2 LEU HD21 . 19683 1 15 . 1 1 2 2 LEU HD22 H 1 0.714 . . . . . . A 2 LEU HD22 . 19683 1 16 . 1 1 2 2 LEU HD23 H 1 0.714 . . . . . . A 2 LEU HD23 . 19683 1 17 . 1 1 2 2 LEU CA C 13 55.001 . . . . . . A 2 LEU CA . 19683 1 18 . 1 1 2 2 LEU CB C 13 43.955 . . . . . . A 2 LEU CB . 19683 1 19 . 1 1 2 2 LEU N N 15 121.139 . . . . . . A 2 LEU N . 19683 1 20 . 1 1 3 3 GLY H H 1 8.344 . . . . . . A 3 GLY H . 19683 1 21 . 1 1 3 3 GLY HA2 H 1 4.200 . . . . . . A 3 GLY HA2 . 19683 1 22 . 1 1 3 3 GLY HA3 H 1 4.028 . . . . . . A 3 GLY HA3 . 19683 1 23 . 1 1 3 3 GLY CA C 13 44.497 . . . . . . A 3 GLY CA . 19683 1 24 . 1 1 3 3 GLY N N 15 108.320 . . . . . . A 3 GLY N . 19683 1 25 . 1 1 4 4 LYS H H 1 8.494 . . . . . . A 4 LYS H . 19683 1 26 . 1 1 4 4 LYS HA H 1 3.988 . . . . . . A 4 LYS HA . 19683 1 27 . 1 1 4 4 LYS HB2 H 1 1.890 . . . . . . A 4 LYS HB2 . 19683 1 28 . 1 1 4 4 LYS HB3 H 1 1.890 . . . . . . A 4 LYS HB3 . 19683 1 29 . 1 1 4 4 LYS HG2 H 1 1.585 . . . . . . A 4 LYS HG2 . 19683 1 30 . 1 1 4 4 LYS HG3 H 1 1.474 . . . . . . A 4 LYS HG3 . 19683 1 31 . 1 1 4 4 LYS HD2 H 1 1.722 . . . . . . A 4 LYS HD2 . 19683 1 32 . 1 1 4 4 LYS HD3 H 1 1.290 . . . . . . A 4 LYS HD3 . 19683 1 33 . 1 1 4 4 LYS HE2 H 1 3.030 . . . . . . A 4 LYS HE2 . 19683 1 34 . 1 1 4 4 LYS HE3 H 1 3.030 . . . . . . A 4 LYS HE3 . 19683 1 35 . 1 1 4 4 LYS HZ1 H 1 7.385 . . . . . . A 4 LYS HZ1 . 19683 1 36 . 1 1 4 4 LYS HZ2 H 1 7.385 . . . . . . A 4 LYS HZ2 . 19683 1 37 . 1 1 4 4 LYS HZ3 H 1 7.385 . . . . . . A 4 LYS HZ3 . 19683 1 38 . 1 1 4 4 LYS CA C 13 54.781 . . . . . . A 4 LYS CA . 19683 1 39 . 1 1 4 4 LYS CB C 13 41.1252 . . . . . . A 4 LYS CB . 19683 1 40 . 1 1 4 4 LYS N N 15 119.456 . . . . . . A 4 LYS N . 19683 1 41 . 1 1 5 5 ALA H H 1 8.748 . . . . . . A 5 ALA H . 19683 1 42 . 1 1 5 5 ALA HA H 1 4.264 . . . . . . A 5 ALA HA . 19683 1 43 . 1 1 5 5 ALA HB1 H 1 1.461 . . . . . . A 5 ALA HB1 . 19683 1 44 . 1 1 5 5 ALA HB2 H 1 1.461 . . . . . . A 5 ALA HB2 . 19683 1 45 . 1 1 5 5 ALA HB3 H 1 1.461 . . . . . . A 5 ALA HB3 . 19683 1 46 . 1 1 5 5 ALA CA C 13 55.360 . . . . . . A 5 ALA CA . 19683 1 47 . 1 1 5 5 ALA CB C 13 18.172 . . . . . . A 5 ALA CB . 19683 1 48 . 1 1 5 5 ALA N N 15 121.755 . . . . . . A 5 ALA N . 19683 1 49 . 1 1 6 6 GLN H H 1 8.148 . . . . . . A 6 GLN H . 19683 1 50 . 1 1 6 6 GLN HA H 1 4.217 . . . . . . A 6 GLN HA . 19683 1 51 . 1 1 6 6 GLN HB2 H 1 2.290 . . . . . . A 6 GLN HB2 . 19683 1 52 . 1 1 6 6 GLN HB3 H 1 2.012 . . . . . . A 6 GLN HB3 . 19683 1 53 . 1 1 6 6 GLN HG2 H 1 2.555 . . . . . . A 6 GLN HG2 . 19683 1 54 . 1 1 6 6 GLN HG3 H 1 2.456 . . . . . . A 6 GLN HG3 . 19683 1 55 . 1 1 6 6 GLN CA C 13 59.309 . . . . . . A 6 GLN CA . 19683 1 56 . 1 1 6 6 GLN CB C 13 28.519 . . . . . . A 6 GLN CB . 19683 1 57 . 1 1 6 6 GLN N N 15 119.671 . . . . . . A 6 GLN N . 19683 1 58 . 1 1 7 7 CYS H H 1 8.623 . . . . . . A 7 CYS H . 19683 1 59 . 1 1 7 7 CYS HA H 1 4.636 . . . . . . A 7 CYS HA . 19683 1 60 . 1 1 7 7 CYS HB2 H 1 3.173 . . . . . . A 7 CYS HB2 . 19683 1 61 . 1 1 7 7 CYS HB3 H 1 3.173 . . . . . . A 7 CYS HB3 . 19683 1 62 . 1 1 7 7 CYS CA C 13 60.891 . . . . . . A 7 CYS CA . 19683 1 63 . 1 1 7 7 CYS CB C 13 40.744 . . . . . . A 7 CYS CB . 19683 1 64 . 1 1 7 7 CYS N N 15 119.391 . . . . . . A 7 CYS N . 19683 1 65 . 1 1 8 8 ALA H H 1 8.498 . . . . . . A 8 ALA H . 19683 1 66 . 1 1 8 8 ALA HA H 1 4.404 . . . . . . A 8 ALA HA . 19683 1 67 . 1 1 8 8 ALA HB1 H 1 1.602 . . . . . . A 8 ALA HB1 . 19683 1 68 . 1 1 8 8 ALA HB2 H 1 1.602 . . . . . . A 8 ALA HB2 . 19683 1 69 . 1 1 8 8 ALA HB3 H 1 1.602 . . . . . . A 8 ALA HB3 . 19683 1 70 . 1 1 8 8 ALA CA C 13 55.588 . . . . . . A 8 ALA CA . 19683 1 71 . 1 1 8 8 ALA CB C 13 17.749 . . . . . . A 8 ALA CB . 19683 1 72 . 1 1 8 8 ALA N N 15 124.035 . . . . . . A 8 ALA N . 19683 1 73 . 1 1 9 9 ALA H H 1 7.724 . . . . . . A 9 ALA H . 19683 1 74 . 1 1 9 9 ALA HA H 1 4.277 . . . . . . A 9 ALA HA . 19683 1 75 . 1 1 9 9 ALA HB1 H 1 1.583 . . . . . . A 9 ALA HB1 . 19683 1 76 . 1 1 9 9 ALA HB2 H 1 1.583 . . . . . . A 9 ALA HB2 . 19683 1 77 . 1 1 9 9 ALA HB3 H 1 1.583 . . . . . . A 9 ALA HB3 . 19683 1 78 . 1 1 9 9 ALA CA C 13 55.352 . . . . . . A 9 ALA CA . 19683 1 79 . 1 1 9 9 ALA CB C 13 18.019 . . . . . . A 9 ALA CB . 19683 1 80 . 1 1 9 9 ALA N N 15 120.921 . . . . . . A 9 ALA N . 19683 1 81 . 1 1 10 10 LEU H H 1 8.184 . . . . . . A 10 LEU H . 19683 1 82 . 1 1 10 10 LEU HA H 1 4.244 . . . . . . A 10 LEU HA . 19683 1 83 . 1 1 10 10 LEU HB2 H 1 2.395 . . . . . . A 10 LEU HB2 . 19683 1 84 . 1 1 10 10 LEU HB3 H 1 2.020 . . . . . . A 10 LEU HB3 . 19683 1 85 . 1 1 10 10 LEU HG H 1 1.850 . . . . . . A 10 LEU HG . 19683 1 86 . 1 1 10 10 LEU HD11 H 1 1.126 . . . . . . A 10 LEU HD11 . 19683 1 87 . 1 1 10 10 LEU HD12 H 1 1.126 . . . . . . A 10 LEU HD12 . 19683 1 88 . 1 1 10 10 LEU HD13 H 1 1.126 . . . . . . A 10 LEU HD13 . 19683 1 89 . 1 1 10 10 LEU HD21 H 1 1.041 . . . . . . A 10 LEU HD21 . 19683 1 90 . 1 1 10 10 LEU HD22 H 1 1.041 . . . . . . A 10 LEU HD22 . 19683 1 91 . 1 1 10 10 LEU HD23 H 1 1.041 . . . . . . A 10 LEU HD23 . 19683 1 92 . 1 1 10 10 LEU CA C 13 57.752 . . . . . . A 10 LEU CA . 19683 1 93 . 1 1 10 10 LEU CB C 13 43.619 . . . . . . A 10 LEU CB . 19683 1 94 . 1 1 10 10 LEU N N 15 119.961 . . . . . . A 10 LEU N . 19683 1 95 . 1 1 11 11 TRP H H 1 8.788 . . . . . . A 11 TRP H . 19683 1 96 . 1 1 11 11 TRP HA H 1 3.701 . . . . . . A 11 TRP HA . 19683 1 97 . 1 1 11 11 TRP HB2 H 1 3.697 . . . . . . A 11 TRP HB2 . 19683 1 98 . 1 1 11 11 TRP HB3 H 1 3.280 . . . . . . A 11 TRP HB3 . 19683 1 99 . 1 1 11 11 TRP HD1 H 1 6.902 . . . . . . A 11 TRP HD1 . 19683 1 100 . 1 1 11 11 TRP HE1 H 1 9.976 . . . . . . A 11 TRP HE1 . 19683 1 101 . 1 1 11 11 TRP HE3 H 1 6.270 . . . . . . A 11 TRP HE3 . 19683 1 102 . 1 1 11 11 TRP HZ2 H 1 7.352 . . . . . . A 11 TRP HZ2 . 19683 1 103 . 1 1 11 11 TRP CA C 13 60.555 . . . . . . A 11 TRP CA . 19683 1 104 . 1 1 11 11 TRP CB C 13 28.132 . . . . . . A 11 TRP CB . 19683 1 105 . 1 1 11 11 TRP N N 15 120.212 . . . . . . A 11 TRP N . 19683 1 106 . 1 1 11 11 TRP NE1 N 15 128.588 . . . . . . A 11 TRP NE1 . 19683 1 107 . 1 1 12 12 LEU H H 1 7.733 . . . . . . A 12 LEU H . 19683 1 108 . 1 1 12 12 LEU HA H 1 3.803 . . . . . . A 12 LEU HA . 19683 1 109 . 1 1 12 12 LEU HB2 H 1 1.864 . . . . . . A 12 LEU HB2 . 19683 1 110 . 1 1 12 12 LEU HB3 H 1 1.685 . . . . . . A 12 LEU HB3 . 19683 1 111 . 1 1 12 12 LEU HG H 1 1.849 . . . . . . A 12 LEU HG . 19683 1 112 . 1 1 12 12 LEU HD11 H 1 0.959 . . . . . . A 12 LEU HD11 . 19683 1 113 . 1 1 12 12 LEU HD12 H 1 0.959 . . . . . . A 12 LEU HD12 . 19683 1 114 . 1 1 12 12 LEU HD13 H 1 0.959 . . . . . . A 12 LEU HD13 . 19683 1 115 . 1 1 12 12 LEU HD21 H 1 0.959 . . . . . . A 12 LEU HD21 . 19683 1 116 . 1 1 12 12 LEU HD22 H 1 0.959 . . . . . . A 12 LEU HD22 . 19683 1 117 . 1 1 12 12 LEU HD23 H 1 0.959 . . . . . . A 12 LEU HD23 . 19683 1 118 . 1 1 12 12 LEU CA C 13 58.041 . . . . . . A 12 LEU CA . 19683 1 119 . 1 1 12 12 LEU CB C 13 41.819 . . . . . . A 12 LEU CB . 19683 1 120 . 1 1 12 12 LEU N N 15 117.556 . . . . . . A 12 LEU N . 19683 1 121 . 1 1 13 13 GLN H H 1 7.738 . . . . . . A 13 GLN H . 19683 1 122 . 1 1 13 13 GLN HA H 1 3.947 . . . . . . A 13 GLN HA . 19683 1 123 . 1 1 13 13 GLN HB2 H 1 2.153 . . . . . . A 13 GLN HB2 . 19683 1 124 . 1 1 13 13 GLN HB3 H 1 1.990 . . . . . . A 13 GLN HB3 . 19683 1 125 . 1 1 13 13 GLN HG2 H 1 2.517 . . . . . . A 13 GLN HG2 . 19683 1 126 . 1 1 13 13 GLN HG3 H 1 2.303 . . . . . . A 13 GLN HG3 . 19683 1 127 . 1 1 13 13 GLN HE21 H 1 7.597 . . . . . . A 13 GLN HE21 . 19683 1 128 . 1 1 13 13 GLN HE22 H 1 6.943 . . . . . . A 13 GLN HE22 . 19683 1 129 . 1 1 13 13 GLN CA C 13 58.688 . . . . . . A 13 GLN CA . 19683 1 130 . 1 1 13 13 GLN CB C 13 29.016 . . . . . . A 13 GLN CB . 19683 1 131 . 1 1 13 13 GLN N N 15 118.567 . . . . . . A 13 GLN N . 19683 1 132 . 1 1 13 13 GLN NE2 N 15 112.561 . . . . . . A 13 GLN NE2 . 19683 1 133 . 1 1 14 14 CYS H H 1 8.213 . . . . . . A 14 CYS H . 19683 1 134 . 1 1 14 14 CYS HA H 1 4.335 . . . . . . A 14 CYS HA . 19683 1 135 . 1 1 14 14 CYS HB2 H 1 2.564 . . . . . . A 14 CYS HB2 . 19683 1 136 . 1 1 14 14 CYS HB3 H 1 2.564 . . . . . . A 14 CYS HB3 . 19683 1 137 . 1 1 14 14 CYS CA C 13 57.758 . . . . . . A 14 CYS CA . 19683 1 138 . 1 1 14 14 CYS CB C 13 38.714 . . . . . . A 14 CYS CB . 19683 1 139 . 1 1 14 14 CYS N N 15 118.351 . . . . . . A 14 CYS N . 19683 1 140 . 1 1 15 15 ALA H H 1 8.173 . . . . . . A 15 ALA H . 19683 1 141 . 1 1 15 15 ALA HA H 1 3.766 . . . . . . A 15 ALA HA . 19683 1 142 . 1 1 15 15 ALA HB1 H 1 0.717 . . . . . . A 15 ALA HB1 . 19683 1 143 . 1 1 15 15 ALA HB2 H 1 0.717 . . . . . . A 15 ALA HB2 . 19683 1 144 . 1 1 15 15 ALA HB3 H 1 0.717 . . . . . . A 15 ALA HB3 . 19683 1 145 . 1 1 15 15 ALA CA C 13 54.049 . . . . . . A 15 ALA CA . 19683 1 146 . 1 1 15 15 ALA CB C 13 17.783 . . . . . . A 15 ALA CB . 19683 1 147 . 1 1 15 15 ALA N N 15 121.693 . . . . . . A 15 ALA N . 19683 1 148 . 1 1 16 16 SER H H 1 7.607 . . . . . . A 16 SER H . 19683 1 149 . 1 1 16 16 SER HA H 1 4.337 . . . . . . A 16 SER HA . 19683 1 150 . 1 1 16 16 SER HB2 H 1 3.918 . . . . . . A 16 SER HB2 . 19683 1 151 . 1 1 16 16 SER HB3 H 1 3.918 . . . . . . A 16 SER HB3 . 19683 1 152 . 1 1 16 16 SER CA C 13 59.453 . . . . . . A 16 SER CA . 19683 1 153 . 1 1 16 16 SER CB C 13 63.733 . . . . . . A 16 SER CB . 19683 1 154 . 1 1 16 16 SER N N 15 111.866 . . . . . . A 16 SER N . 19683 1 155 . 1 1 17 17 GLY H H 1 7.841 . . . . . . A 17 GLY H . 19683 1 156 . 1 1 17 17 GLY HA2 H 1 3.997 . . . . . . A 17 GLY HA2 . 19683 1 157 . 1 1 17 17 GLY HA3 H 1 3.997 . . . . . . A 17 GLY HA3 . 19683 1 158 . 1 1 17 17 GLY CA C 13 45.606 . . . . . . A 17 GLY CA . 19683 1 159 . 1 1 17 17 GLY N N 15 109.738 . . . . . . A 17 GLY N . 19683 1 160 . 1 1 18 18 GLY H H 1 8.158 . . . . . . A 18 GLY H . 19683 1 161 . 1 1 18 18 GLY HA2 H 1 4.054 . . . . . . A 18 GLY HA2 . 19683 1 162 . 1 1 18 18 GLY HA3 H 1 3.944 . . . . . . A 18 GLY HA3 . 19683 1 163 . 1 1 18 18 GLY CA C 13 45.800 . . . . . . A 18 GLY CA . 19683 1 164 . 1 1 18 18 GLY N N 15 108.279 . . . . . . A 18 GLY N . 19683 1 165 . 1 1 19 19 THR H H 1 8.064 . . . . . . A 19 THR H . 19683 1 166 . 1 1 19 19 THR HA H 1 4.359 . . . . . . A 19 THR HA . 19683 1 167 . 1 1 19 19 THR HB H 1 4.261 . . . . . . A 19 THR HB . 19683 1 168 . 1 1 19 19 THR HG21 H 1 1.221 . . . . . . A 19 THR HG21 . 19683 1 169 . 1 1 19 19 THR HG22 H 1 1.221 . . . . . . A 19 THR HG22 . 19683 1 170 . 1 1 19 19 THR HG23 H 1 1.221 . . . . . . A 19 THR HG23 . 19683 1 171 . 1 1 19 19 THR CA C 13 62.334 . . . . . . A 19 THR CA . 19683 1 172 . 1 1 19 19 THR CB C 13 69.872 . . . . . . A 19 THR CB . 19683 1 173 . 1 1 19 19 THR N N 15 113.347 . . . . . . A 19 THR N . 19683 1 174 . 1 1 20 20 ILE H H 1 8.061 . . . . . . A 20 ILE H . 19683 1 175 . 1 1 20 20 ILE HA H 1 4.145 . . . . . . A 20 ILE HA . 19683 1 176 . 1 1 20 20 ILE HB H 1 1.883 . . . . . . A 20 ILE HB . 19683 1 177 . 1 1 20 20 ILE HG12 H 1 1.512 . . . . . . A 20 ILE HG12 . 19683 1 178 . 1 1 20 20 ILE HG13 H 1 1.512 . . . . . . A 20 ILE HG13 . 19683 1 179 . 1 1 20 20 ILE HG21 H 1 1.206 . . . . . . A 20 ILE HG21 . 19683 1 180 . 1 1 20 20 ILE HG22 H 1 1.206 . . . . . . A 20 ILE HG22 . 19683 1 181 . 1 1 20 20 ILE HG23 H 1 1.206 . . . . . . A 20 ILE HG23 . 19683 1 182 . 1 1 20 20 ILE HD11 H 1 0.919 . . . . . . A 20 ILE HD11 . 19683 1 183 . 1 1 20 20 ILE HD12 H 1 0.919 . . . . . . A 20 ILE HD12 . 19683 1 184 . 1 1 20 20 ILE HD13 H 1 0.919 . . . . . . A 20 ILE HD13 . 19683 1 185 . 1 1 20 20 ILE CA C 13 61.909 . . . . . . A 20 ILE CA . 19683 1 186 . 1 1 20 20 ILE CB C 13 38.328 . . . . . . A 20 ILE CB . 19683 1 187 . 1 1 20 20 ILE N N 15 122.333 . . . . . . A 20 ILE N . 19683 1 188 . 1 1 21 21 GLY H H 1 8.423 . . . . . . A 21 GLY H . 19683 1 189 . 1 1 21 21 GLY HA2 H 1 4.061 . . . . . . A 21 GLY HA2 . 19683 1 190 . 1 1 21 21 GLY HA3 H 1 3.899 . . . . . . A 21 GLY HA3 . 19683 1 191 . 1 1 21 21 GLY CA C 13 45.302 . . . . . . A 21 GLY CA . 19683 1 192 . 1 1 21 21 GLY N N 15 112.495 . . . . . . A 21 GLY N . 19683 1 193 . 1 1 22 22 CYS H H 1 8.284 . . . . . . A 22 CYS H . 19683 1 194 . 1 1 22 22 CYS HA H 1 4.673 . . . . . . A 22 CYS HA . 19683 1 195 . 1 1 22 22 CYS HB2 H 1 3.274 . . . . . . A 22 CYS HB2 . 19683 1 196 . 1 1 22 22 CYS HB3 H 1 3.035 . . . . . . A 22 CYS HB3 . 19683 1 197 . 1 1 22 22 CYS CA C 13 61.077 . . . . . . A 22 CYS CA . 19683 1 198 . 1 1 22 22 CYS CB C 13 33.832 . . . . . . A 22 CYS CB . 19683 1 199 . 1 1 22 22 CYS N N 15 120.376 . . . . . . A 22 CYS N . 19683 1 200 . 1 1 23 23 GLY H H 1 8.656 . . . . . . A 23 GLY H . 19683 1 201 . 1 1 23 23 GLY HA2 H 1 4.075 . . . . . . A 23 GLY HA2 . 19683 1 202 . 1 1 23 23 GLY HA3 H 1 3.957 . . . . . . A 23 GLY HA3 . 19683 1 203 . 1 1 23 23 GLY CA C 13 45.985 . . . . . . A 23 GLY CA . 19683 1 204 . 1 1 23 23 GLY N N 15 112.782 . . . . . . A 23 GLY N . 19683 1 205 . 1 1 24 24 GLY H H 1 8.371 . . . . . . A 24 GLY H . 19683 1 206 . 1 1 24 24 GLY HA2 H 1 3.986 . . . . . . A 24 GLY HA2 . 19683 1 207 . 1 1 24 24 GLY HA3 H 1 3.986 . . . . . . A 24 GLY HA3 . 19683 1 208 . 1 1 24 24 GLY CA C 13 45.478 . . . . . . A 24 GLY CA . 19683 1 209 . 1 1 24 24 GLY N N 15 108.819 . . . . . . A 24 GLY N . 19683 1 210 . 1 1 25 25 GLY H H 1 8.397 . . . . . . A 25 GLY H . 19683 1 211 . 1 1 25 25 GLY HA2 H 1 3.907 . . . . . . A 25 GLY HA2 . 19683 1 212 . 1 1 25 25 GLY HA3 H 1 3.907 . . . . . . A 25 GLY HA3 . 19683 1 213 . 1 1 25 25 GLY CA C 13 46.140 . . . . . . A 25 GLY CA . 19683 1 214 . 1 1 25 25 GLY N N 15 109.405 . . . . . . A 25 GLY N . 19683 1 215 . 1 1 26 26 ALA H H 1 8.064 . . . . . . A 26 ALA H . 19683 1 216 . 1 1 26 26 ALA HA H 1 4.161 . . . . . . A 26 ALA HA . 19683 1 217 . 1 1 26 26 ALA HB1 H 1 1.478 . . . . . . A 26 ALA HB1 . 19683 1 218 . 1 1 26 26 ALA HB2 H 1 1.478 . . . . . . A 26 ALA HB2 . 19683 1 219 . 1 1 26 26 ALA HB3 H 1 1.478 . . . . . . A 26 ALA HB3 . 19683 1 220 . 1 1 26 26 ALA CA C 13 54.815 . . . . . . A 26 ALA CA . 19683 1 221 . 1 1 26 26 ALA CB C 13 18.820 . . . . . . A 26 ALA CB . 19683 1 222 . 1 1 26 26 ALA N N 15 123.138 . . . . . . A 26 ALA N . 19683 1 223 . 1 1 27 27 VAL H H 1 8.102 . . . . . . A 27 VAL H . 19683 1 224 . 1 1 27 27 VAL HA H 1 3.775 . . . . . . A 27 VAL HA . 19683 1 225 . 1 1 27 27 VAL HB H 1 2.059 . . . . . . A 27 VAL HB . 19683 1 226 . 1 1 27 27 VAL HG11 H 1 1.070 . . . . . . A 27 VAL HG11 . 19683 1 227 . 1 1 27 27 VAL HG12 H 1 1.070 . . . . . . A 27 VAL HG12 . 19683 1 228 . 1 1 27 27 VAL HG13 H 1 1.070 . . . . . . A 27 VAL HG13 . 19683 1 229 . 1 1 27 27 VAL HG21 H 1 0.965 . . . . . . A 27 VAL HG21 . 19683 1 230 . 1 1 27 27 VAL HG22 H 1 0.965 . . . . . . A 27 VAL HG22 . 19683 1 231 . 1 1 27 27 VAL HG23 H 1 0.965 . . . . . . A 27 VAL HG23 . 19683 1 232 . 1 1 27 27 VAL CA C 13 65.836 . . . . . . A 27 VAL CA . 19683 1 233 . 1 1 27 27 VAL CB C 13 31.908 . . . . . . A 27 VAL CB . 19683 1 234 . 1 1 27 27 VAL N N 15 119.932 . . . . . . A 27 VAL N . 19683 1 235 . 1 1 28 28 ALA H H 1 8.032 . . . . . . A 28 ALA H . 19683 1 236 . 1 1 28 28 ALA HA H 1 4.249 . . . . . . A 28 ALA HA . 19683 1 237 . 1 1 28 28 ALA HB1 H 1 1.517 . . . . . . A 28 ALA HB1 . 19683 1 238 . 1 1 28 28 ALA HB2 H 1 1.517 . . . . . . A 28 ALA HB2 . 19683 1 239 . 1 1 28 28 ALA HB3 H 1 1.517 . . . . . . A 28 ALA HB3 . 19683 1 240 . 1 1 28 28 ALA CA C 13 55.751 . . . . . . A 28 ALA CA . 19683 1 241 . 1 1 28 28 ALA CB C 13 18.360 . . . . . . A 28 ALA CB . 19683 1 242 . 1 1 28 28 ALA N N 15 122.939 . . . . . . A 28 ALA N . 19683 1 243 . 1 1 29 29 CYS H H 1 8.278 . . . . . . A 29 CYS H . 19683 1 244 . 1 1 29 29 CYS HA H 1 4.452 . . . . . . A 29 CYS HA . 19683 1 245 . 1 1 29 29 CYS HB2 H 1 3.211 . . . . . . A 29 CYS HB2 . 19683 1 246 . 1 1 29 29 CYS HB3 H 1 3.082 . . . . . . A 29 CYS HB3 . 19683 1 247 . 1 1 29 29 CYS CA C 13 56.997 . . . . . . A 29 CYS CA . 19683 1 248 . 1 1 29 29 CYS CB C 13 38.880 . . . . . . A 29 CYS CB . 19683 1 249 . 1 1 29 29 CYS N N 15 114.339 . . . . . . A 29 CYS N . 19683 1 250 . 1 1 30 30 GLN H H 1 8.118 . . . . . . A 30 GLN H . 19683 1 251 . 1 1 30 30 GLN HA H 1 4.086 . . . . . . A 30 GLN HA . 19683 1 252 . 1 1 30 30 GLN HB2 H 1 2.208 . . . . . . A 30 GLN HB2 . 19683 1 253 . 1 1 30 30 GLN HB3 H 1 2.208 . . . . . . A 30 GLN HB3 . 19683 1 254 . 1 1 30 30 GLN HG2 H 1 2.417 . . . . . . A 30 GLN HG2 . 19683 1 255 . 1 1 30 30 GLN HG3 H 1 2.417 . . . . . . A 30 GLN HG3 . 19683 1 256 . 1 1 30 30 GLN HE21 H 1 7.416 . . . . . . A 30 GLN HE21 . 19683 1 257 . 1 1 30 30 GLN HE22 H 1 6.851 . . . . . . A 30 GLN HE22 . 19683 1 258 . 1 1 30 30 GLN CA C 13 59.203 . . . . . . A 30 GLN CA . 19683 1 259 . 1 1 30 30 GLN CB C 13 28.233 . . . . . . A 30 GLN CB . 19683 1 260 . 1 1 30 30 GLN N N 15 121.500 . . . . . . A 30 GLN N . 19683 1 261 . 1 1 30 30 GLN NE2 N 15 111.492 . . . . . . A 30 GLN NE2 . 19683 1 262 . 1 1 31 31 ASN H H 1 8.724 . . . . . . A 31 ASN H . 19683 1 263 . 1 1 31 31 ASN HA H 1 4.532 . . . . . . A 31 ASN HA . 19683 1 264 . 1 1 31 31 ASN HB2 H 1 3.008 . . . . . . A 31 ASN HB2 . 19683 1 265 . 1 1 31 31 ASN HB3 H 1 2.874 . . . . . . A 31 ASN HB3 . 19683 1 266 . 1 1 31 31 ASN HD21 H 1 7.417 . . . . . . A 31 ASN HD21 . 19683 1 267 . 1 1 31 31 ASN HD22 H 1 7.088 . . . . . . A 31 ASN HD22 . 19683 1 268 . 1 1 31 31 ASN CA C 13 59.417 . . . . . . A 31 ASN CA . 19683 1 269 . 1 1 31 31 ASN CB C 13 38.533 . . . . . . A 31 ASN CB . 19683 1 270 . 1 1 31 31 ASN N N 15 119.134 . . . . . . A 31 ASN N . 19683 1 271 . 1 1 31 31 ASN ND2 N 15 111.448 . . . . . . A 31 ASN ND2 . 19683 1 272 . 1 1 32 32 TYR H H 1 8.869 . . . . . . A 32 TYR H . 19683 1 273 . 1 1 32 32 TYR HA H 1 3.895 . . . . . . A 32 TYR HA . 19683 1 274 . 1 1 32 32 TYR HB2 H 1 3.362 . . . . . . A 32 TYR HB2 . 19683 1 275 . 1 1 32 32 TYR HB3 H 1 3.203 . . . . . . A 32 TYR HB3 . 19683 1 276 . 1 1 32 32 TYR HD1 H 1 7.270 . . . . . . A 32 TYR HD1 . 19683 1 277 . 1 1 32 32 TYR HD2 H 1 7.270 . . . . . . A 32 TYR HD2 . 19683 1 278 . 1 1 32 32 TYR HE1 H 1 6.886 . . . . . . A 32 TYR HE1 . 19683 1 279 . 1 1 32 32 TYR HE2 H 1 6.886 . . . . . . A 32 TYR HE2 . 19683 1 280 . 1 1 32 32 TYR CA C 13 62.984 . . . . . . A 32 TYR CA . 19683 1 281 . 1 1 32 32 TYR CB C 13 38.643 . . . . . . A 32 TYR CB . 19683 1 282 . 1 1 32 32 TYR N N 15 122.198 . . . . . . A 32 TYR N . 19683 1 283 . 1 1 33 33 ARG H H 1 8.068 . . . . . . A 33 ARG H . 19683 1 284 . 1 1 33 33 ARG HA H 1 3.904 . . . . . . A 33 ARG HA . 19683 1 285 . 1 1 33 33 ARG HB2 H 1 2.031 . . . . . . A 33 ARG HB2 . 19683 1 286 . 1 1 33 33 ARG HB3 H 1 1.956 . . . . . . A 33 ARG HB3 . 19683 1 287 . 1 1 33 33 ARG HG2 H 1 1.707 . . . . . . A 33 ARG HG2 . 19683 1 288 . 1 1 33 33 ARG HG3 H 1 1.707 . . . . . . A 33 ARG HG3 . 19683 1 289 . 1 1 33 33 ARG HD2 H 1 3.301 . . . . . . A 33 ARG HD2 . 19683 1 290 . 1 1 33 33 ARG HD3 H 1 3.229 . . . . . . A 33 ARG HD3 . 19683 1 291 . 1 1 33 33 ARG CA C 13 59.299 . . . . . . A 33 ARG CA . 19683 1 292 . 1 1 33 33 ARG CB C 13 30.135 . . . . . . A 33 ARG CB . 19683 1 293 . 1 1 33 33 ARG N N 15 117.088 . . . . . . A 33 ARG N . 19683 1 294 . 1 1 34 34 GLN H H 1 7.705 . . . . . . A 34 GLN H . 19683 1 295 . 1 1 34 34 GLN HA H 1 3.947 . . . . . . A 34 GLN HA . 19683 1 296 . 1 1 34 34 GLN HB2 H 1 1.688 . . . . . . A 34 GLN HB2 . 19683 1 297 . 1 1 34 34 GLN HB3 H 1 1.299 . . . . . . A 34 GLN HB3 . 19683 1 298 . 1 1 34 34 GLN HG2 H 1 1.822 . . . . . . A 34 GLN HG2 . 19683 1 299 . 1 1 34 34 GLN HG3 H 1 1.822 . . . . . . A 34 GLN HG3 . 19683 1 300 . 1 1 34 34 GLN HE21 H 1 7.284 . . . . . . A 34 GLN HE21 . 19683 1 301 . 1 1 34 34 GLN HE22 H 1 6.766 . . . . . . A 34 GLN HE22 . 19683 1 302 . 1 1 34 34 GLN CA C 13 58.242 . . . . . . A 34 GLN CA . 19683 1 303 . 1 1 34 34 GLN CB C 13 29.327 . . . . . . A 34 GLN CB . 19683 1 304 . 1 1 34 34 GLN N N 15 115.563 . . . . . . A 34 GLN N . 19683 1 305 . 1 1 34 34 GLN NE2 N 15 110.644 . . . . . . A 34 GLN NE2 . 19683 1 306 . 1 1 35 35 PHE H H 1 7.993 . . . . . . A 35 PHE H . 19683 1 307 . 1 1 35 35 PHE HA H 1 4.986 . . . . . . A 35 PHE HA . 19683 1 308 . 1 1 35 35 PHE HB2 H 1 3.339 . . . . . . A 35 PHE HB2 . 19683 1 309 . 1 1 35 35 PHE HB3 H 1 2.879 . . . . . . A 35 PHE HB3 . 19683 1 310 . 1 1 35 35 PHE CA C 13 58.275 . . . . . . A 35 PHE CA . 19683 1 311 . 1 1 35 35 PHE CB C 13 41.424 . . . . . . A 35 PHE CB . 19683 1 312 . 1 1 35 35 PHE N N 15 113.257 . . . . . . A 35 PHE N . 19683 1 313 . 1 1 36 36 CYS H H 1 8.095 . . . . . . A 36 CYS H . 19683 1 314 . 1 1 36 36 CYS HA H 1 4.857 . . . . . . A 36 CYS HA . 19683 1 315 . 1 1 36 36 CYS HB2 H 1 2.622 . . . . . . A 36 CYS HB2 . 19683 1 316 . 1 1 36 36 CYS HB3 H 1 2.162 . . . . . . A 36 CYS HB3 . 19683 1 317 . 1 1 36 36 CYS CA C 13 55.826 . . . . . . A 36 CYS CA . 19683 1 318 . 1 1 36 36 CYS CB C 13 43.065 . . . . . . A 36 CYS CB . 19683 1 319 . 1 1 36 36 CYS N N 15 117.360 . . . . . . A 36 CYS N . 19683 1 320 . 1 1 37 37 ARG H H 1 7.524 . . . . . . A 37 ARG H . 19683 1 321 . 1 1 37 37 ARG HA H 1 4.186 . . . . . . A 37 ARG HA . 19683 1 322 . 1 1 37 37 ARG HB2 H 1 1.893 . . . . . . A 37 ARG HB2 . 19683 1 323 . 1 1 37 37 ARG HB3 H 1 1.762 . . . . . . A 37 ARG HB3 . 19683 1 324 . 1 1 37 37 ARG HG2 H 1 1.603 . . . . . . A 37 ARG HG2 . 19683 1 325 . 1 1 37 37 ARG HG3 H 1 1.531 . . . . . . A 37 ARG HG3 . 19683 1 326 . 1 1 37 37 ARG CA C 13 57.350 . . . . . . A 37 ARG CA . 19683 1 327 . 1 1 37 37 ARG N N 15 125.329 . . . . . . A 37 ARG N . 19683 1 stop_ save_